data_tcd662
_audit_creation_date               2020-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          10,20-dihexyl-5-iodo-15-phenylporphyrin
_chemical_formula_moiety           'C38 H41 I N4'
_chemical_formula_sum              'C38 H41 I N4'
_chemical_formula_weight           680.65
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'triclinic'
_space_group_IT_number             2
_space_group_name_H-M_alt          'P -1'
_space_group_name_Hall             '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                     4.8665(3)
_cell_length_b                     24.1992(13)
_cell_length_c                     27.2069(14)
_cell_angle_alpha                  74.9098(18)
_cell_angle_beta                   89.9892(19)
_cell_angle_gamma                  89.030(2)
_cell_volume                       3093.1(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4611
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        27.28
_cell_measurement_theta_min        3.14
_shelx_estimated_absorpt_T_max     0.958
_shelx_estimated_absorpt_T_min     0.414
_exptl_absorpt_coefficient_mu      1.070
_exptl_absorpt_correction_T_max    0.7452
_exptl_absorpt_correction_T_min    0.5547
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1340 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.7444. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear red'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.462
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               1400
_exptl_crystal_size_max            1
_exptl_crystal_size_mid            0.08
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0637
_diffrn_reflns_av_unetI/netI       0.0893
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         5
_diffrn_reflns_limit_h_min         -5
_diffrn_reflns_limit_k_max         29
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         32
_diffrn_reflns_limit_l_min         -32
_diffrn_reflns_number              25863
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          25.250
_diffrn_reflns_theta_max           25.250
_diffrn_reflns_theta_min           2.671
_diffrn_ambient_temperature        100(2)
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_device         'DUO Kappa diffractometer'
_diffrn_measurement_device_type    'Bruker APEX2 microsource'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  7824
_reflns_number_total               11142
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection         'APEX 3 (Bruker, 2015) '
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'XT (Sheldrick, 2015)'
_refine_diff_density_max           1.439
_refine_diff_density_min           -1.765
_refine_diff_density_rms           0.122
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.058
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       746
_refine_ls_number_reflns           11142
_refine_ls_number_restraints       39
_refine_ls_R_factor_all            0.1005
_refine_ls_R_factor_gt             0.0625
_refine_ls_restrained_S_all        1.058
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0190P)²+16.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1225
_refine_ls_wR_factor_ref           0.1373
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15_2-C151_2 \\sim C157_2-C15_2
 with sigma of 0.01
 C151_1-C15_1 \\sim C157_1-C15_1
 with sigma of 0.01
 I1_2-C5_2 \\sim I1B-C5_2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5_2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7_1) \\sim Ueq, Uanis(C8_1) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C9_1) \\sim Ueq, Uanis(C10_1) \\sim Ueq, Uanis(C11_1) \\sim Ueq: with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(I1_2) = Uanis(I1B)
Uanis(C151_2) = Uanis(C157_2)
Uanis(C151_2) = Uanis(C162_2) = Uanis(C157_2) = Uanis(C158_2) = Uanis(C159_2) =
Uanis(C160_2) = Uanis(C161_2) = Uanis(C156_2) = Uanis(C152_2) = Uanis(C153_2) =
Uanis(C155_2) = Uanis(C154_2)
Uanis(C151_1) = Uanis(C157_1)
Uanis(C151_1) = Uanis(C154_1) = Uanis(C153_1) = Uanis(C152_1) = Uanis(C156_1) =
Uanis(C159_1) = Uanis(C155_1) = Uanis(C158_1) = Uanis(C161_1) = Uanis(C160_1) =
Uanis(C157_1) = Uanis(C162_1)
4. Others
 Fixed Sof: I1B(0.2) H21(0.5) H22(0.5) H23(0.5) H24(0.5) C151(0.5) C152(0.5)
 H152(0.5) C153(0.5) H153(0.5) C154(0.5) H154(0.5) C155(0.5) H155(0.5)
 C156(0.5) H156(0.5) C157(0.5) C158(0.5) H158(0.5) C159(0.5) H159(0.5)
 C160(0.5) H160(0.5) C161(0.5) H161(0.5) C162(0.5) H162(0.5) H21(0.5) H22(0.5)
 H23(0.5) H24(0.5) C151(0.5) C152(0.5) H152(0.5) C153(0.5) H153(0.5) C154(0.5)
 H154(0.5) C155(0.5) H155(0.5) C156(0.5) H156(0.5) C162(0.5) H162(0.5)
 C157(0.5) C158(0.5) H158(0.5) C159(0.5) H159(0.5) C160(0.5) H160(0.5)
 C161(0.5) H161(0.5) I1(0.8)
5.a Secondary CH2 refined with riding coordinates:
 C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H), C205(H20I,
 H20J), C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H),
 C105(H10I,H10J), C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C204(H20G,
 H20H), C205(H20I,H20J), C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F),
 C104(H10G,H10H), C105(H10I,H10J)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C18(H18),
 N21(H21), N22(H22), N23(H23), N24(H24), C152(H152), C153(H153), C154(H154),
 C155(H155), C156(H156), C158(H158), C159(H159), C160(H160), C161(H161),
 C162(H162), C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17),
 C18(H18), N21(H21), N22(H22), N23(H23), N24(H24), C152(H152), C153(H153),
 C154(H154), C155(H155), C156(H156), C162(H162), C158(H158), C159(H159),
 C160(H160), C161(H161)
5.c Fitted hexagon refined as free rotating group:
 C162(C157,C158,C159,C160,C161)
5.d Idealised Me refined as rotating group:
 C206(H20K,H20L,H20M), C106(H10K,H10L,H10M), C206(H20K,H20L,H20M), C106(H10K,
 H10L,H10M)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1B I 1.0355(10) 0.39996(16) 0.02640(16) 0.0257(2) Uani 0.2 1 d D . P A 2
 C1_1 C -0.2618(12) 0.2061(2) 0.7890(2) 0.0112(12) Uani 1 1 d . . . . .
 C2_1 C -0.4144(13) 0.2199(2) 0.8298(2) 0.0165(14) Uani 1 1 d . . . . .
 H2_1 H -0.559404 0.247480 0.826019 0.020 Uiso 1 1 calc R . . . .
 C3_1 C -0.3151(13) 0.1867(2) 0.8742(2) 0.0172(14) Uani 1 1 d . . . . .
 H3_1 H -0.377348 0.187002 0.907251 0.021 Uiso 1 1 calc R . . . .
 C4_1 C -0.1009(12) 0.1511(2) 0.8631(2) 0.0116(12) Uani 1 1 d . . . . .
 C5_1 C 0.0551(12) 0.1094(2) 0.8970(2) 0.0120(12) Uani 1 1 d . . . . .
 C6_1 C 0.2603(12) 0.0732(2) 0.8865(2) 0.0115(12) Uani 1 1 d . . . . .
 C7_1 C 0.4038(12) 0.0276(2) 0.9226(2) 0.0143(13) Uani 1 1 d . U . . .
 H7_1 H 0.373899 0.015936 0.958290 0.017 Uiso 1 1 calc R . . . .
 C8_1 C 0.5868(12) 0.0050(2) 0.8964(2) 0.0114(12) Uani 1 1 d . U . . .
 H8_1 H 0.711065 -0.025831 0.910230 0.014 Uiso 1 1 calc R . . . .
 C9_1 C 0.5620(12) 0.0359(2) 0.8433(2) 0.0110(12) Uani 1 1 d . U . . .
 C10_1 C 0.7173(12) 0.0233(2) 0.8041(2) 0.0105(12) Uani 1 1 d . U . . .
 C11_1 C 0.6721(12) 0.0483(2) 0.7520(2) 0.0116(12) Uani 1 1 d . U . . .
 C12_1 C 0.8106(13) 0.0313(3) 0.7118(2) 0.0193(14) Uani 1 1 d . . . . .
 H12_1 H 0.952940 0.003147 0.715856 0.023 Uiso 1 1 calc R . . . .
 C13_1 C 0.7044(13) 0.0623(3) 0.6674(2) 0.0236(15) Uani 1 1 d . . . . .
 H13_1 H 0.756538 0.059367 0.634484 0.028 Uiso 1 1 calc R . . . .
 C14_1 C 0.4988(12) 0.1005(2) 0.6782(2) 0.0133(13) Uani 1 1 d . . . . .
 C15_1 C 0.3495(12) 0.1428(3) 0.6424(2) 0.0146(13) Uani 1 1 d D . . . .
 C16_1 C 0.1548(12) 0.1805(2) 0.6547(2) 0.0142(13) Uani 1 1 d . . . . .
 C17_1 C 0.0168(13) 0.2272(2) 0.6187(2) 0.0153(13) Uani 1 1 d . . . . .
 H17_1 H 0.045583 0.238609 0.583009 0.018 Uiso 1 1 calc R . . . .
 C18_1 C -0.1600(13) 0.2517(2) 0.6451(2) 0.0160(14) Uani 1 1 d . . . . .
 H18_1 H -0.277973 0.283721 0.631463 0.019 Uiso 1 1 calc R . . . .
 C19_1 C -0.1372(12) 0.2203(2) 0.6981(2) 0.0126(13) Uani 1 1 d . . . . .
 C20_1 C -0.2979(12) 0.2328(2) 0.7371(2) 0.0133(13) Uani 1 1 d . . . . .
 N21_1 N -0.0714(10) 0.16471(19) 0.81110(17) 0.0116(10) Uani 1 1 d . . . . .
 H21_1 H 0.050604 0.149279 0.794563 0.014 Uiso 0.5 1 calc R . P B 1
 N22_1 N 0.3570(10) 0.07654(19) 0.83846(17) 0.0112(10) Uani 1 1 d . . . . .
 H22_1 H 0.298532 0.100264 0.809964 0.013 Uiso 0.5 1 calc R . P C 2
 N23_1 N 0.4832(10) 0.09000(19) 0.73005(17) 0.0115(11) Uani 1 1 d . . . . .
 H23_1 H 0.369813 0.107317 0.746634 0.014 Uiso 0.5 1 calc R . P D 1
 N24_1 N 0.0605(10) 0.17881(19) 0.70269(18) 0.0125(11) Uani 1 1 d . . . . .
 H24_1 H 0.117689 0.155087 0.731279 0.015 Uiso 0.5 1 calc R . P E 2
 C201_1 C -0.5162(12) 0.2800(2) 0.7221(2) 0.0165(13) Uani 1 1 d . . . . .
 H20A_1 H -0.669326 0.271748 0.746716 0.020 Uiso 1 1 calc R . . . .
 H20B_1 H -0.590659 0.280730 0.688044 0.020 Uiso 1 1 calc R . . . .
 C202_1 C -0.3995(13) 0.3391(2) 0.7208(2) 0.0169(14) Uani 1 1 d . . . . .
 H20C_1 H -0.333359 0.338738 0.755253 0.020 Uiso 1 1 calc R . . . .
 H20D_1 H -0.239698 0.346208 0.697573 0.020 Uiso 1 1 calc R . . . .
 C203_1 C -0.6102(13) 0.3882(3) 0.7031(2) 0.0189(14) Uani 1 1 d . . . . .
 H20E_1 H -0.778581 0.378953 0.723821 0.023 Uiso 1 1 calc R . . . .
 H20F_1 H -0.534041 0.423516 0.709252 0.023 Uiso 1 1 calc R . . . .
 C204_1 C -0.6873(13) 0.3997(3) 0.6469(2) 0.0181(14) Uani 1 1 d . . . . .
 H20G_1 H -0.517513 0.405837 0.626297 0.022 Uiso 1 1 calc R . . . .
 H20H_1 H -0.778195 0.365592 0.641268 0.022 Uiso 1 1 calc R . . . .
 C205_1 C -0.8783(14) 0.4517(3) 0.6287(2) 0.0237(15) Uani 1 1 d . . . . .
 H20I_1 H -1.049888 0.444863 0.648765 0.028 Uiso 1 1 calc R . . . .
 H20J_1 H -0.789573 0.485374 0.635709 0.028 Uiso 1 1 calc R . . . .
 C206_1 C -0.9519(17) 0.4656(3) 0.5725(3) 0.038(2) Uani 1 1 d . . . . .
 H20K_1 H -0.784204 0.474024 0.552176 0.057 Uiso 1 1 calc GR . . . .
 H20L_1 H -1.076172 0.499094 0.563940 0.057 Uiso 1 1 calc GR . . . .
 H20M_1 H -1.042810 0.432838 0.565185 0.057 Uiso 1 1 calc GR . . . .
 C101_1 C 0.9364(12) -0.0239(2) 0.8188(2) 0.0149(13) Uani 1 1 d . . . . .
 H10A_1 H 1.087193 -0.015698 0.793609 0.018 Uiso 1 1 calc R . . . .
 H10B_1 H 1.014160 -0.024204 0.852451 0.018 Uiso 1 1 calc R . . . .
 C102_1 C 0.8224(13) -0.0825(2) 0.8209(2) 0.0179(14) Uani 1 1 d . . . . .
 H10C_1 H 0.748523 -0.082140 0.786956 0.022 Uiso 1 1 calc R . . . .
 H10D_1 H 0.667756 -0.089881 0.845281 0.022 Uiso 1 1 calc R . . . .
 C103_1 C 1.0339(14) -0.1313(2) 0.8369(2) 0.0192(14) Uani 1 1 d . . . . .
 H10E_1 H 0.953596 -0.166631 0.831562 0.023 Uiso 1 1 calc R . . . .
 H10F_1 H 1.196258 -0.122095 0.814462 0.023 Uiso 1 1 calc R . . . .
 C104_1 C 1.1285(14) -0.1429(3) 0.8921(2) 0.0236(15) Uani 1 1 d . . . . .
 H10G_1 H 1.224108 -0.108938 0.897024 0.028 Uiso 1 1 calc R . . . .
 H10H_1 H 0.966115 -0.149448 0.914702 0.028 Uiso 1 1 calc R . . . .
 C105_1 C 1.3206(14) -0.1947(3) 0.9069(3) 0.0280(16) Uani 1 1 d . . . . .
 H10I_1 H 1.221716 -0.228468 0.902326 0.034 Uiso 1 1 calc R . . . .
 H10J_1 H 1.478137 -0.188325 0.883164 0.034 Uiso 1 1 calc R . . . .
 C106_1 C 1.4276(17) -0.2080(3) 0.9592(3) 0.0406(19) Uani 1 1 d . . . . .
 H10K_1 H 1.553990 -0.241061 0.964976 0.061 Uiso 1 1 calc GR . . . .
 H10L_1 H 1.274510 -0.216979 0.983269 0.061 Uiso 1 1 calc GR . . . .
 H10M_1 H 1.525488 -0.174917 0.964408 0.061 Uiso 1 1 calc GR . . . .
 C151_1 C 0.394(8) 0.1429(11) 0.5878(5) 0.0152(8) Uani 0.5 1 d D . P F 1
 C152_1 C 0.658(2) 0.1428(5) 0.5660(4) 0.0152(8) Uani 0.5 1 d . . P F 1
 H152_1 H 0.813600 0.141560 0.587400 0.018 Uiso 0.5 1 calc R . P F 1
 C153_1 C 0.703(2) 0.1445(5) 0.5158(4) 0.0152(8) Uani 0.5 1 d . . P F 1
 H153_1 H 0.883492 0.146709 0.502264 0.018 Uiso 0.5 1 calc R . P F 1
 C154_1 C 0.472(3) 0.1429(5) 0.4849(6) 0.0152(8) Uani 0.5 1 d . . P F 1
 H154_1 H 0.497454 0.142657 0.450310 0.018 Uiso 0.5 1 calc R . P F 1
 C155_1 C 0.214(2) 0.1417(5) 0.5037(4) 0.0152(8) Uani 0.5 1 d . . P F 1
 H155_1 H 0.061617 0.141297 0.482052 0.018 Uiso 0.5 1 calc R . P F 1
 C156_1 C 0.170(2) 0.1410(5) 0.5539(4) 0.0152(8) Uani 0.5 1 d . . P F 1
 H156_1 H -0.013202 0.139309 0.566412 0.018 Uiso 0.5 1 calc R . P F 1
 C157_1 C 0.399(8) 0.1487(11) 0.5870(5) 0.0152(8) Uani 0.5 1 d D . P F 2
 C158_1 C 0.376(2) 0.1046(5) 0.5687(4) 0.0152(8) Uani 0.5 1 d . . P F 2
 H158_1 H 0.320116 0.069568 0.590946 0.018 Uiso 0.5 1 calc R . P F 2
 C159_1 C 0.430(2) 0.1060(5) 0.5182(4) 0.0152(8) Uani 0.5 1 d . . P F 2
 H159_1 H 0.424718 0.072039 0.506985 0.018 Uiso 0.5 1 calc R . P F 2
 C160_1 C 0.494(3) 0.1591(5) 0.4838(6) 0.0152(8) Uani 0.5 1 d . . P F 2
 H160_1 H 0.525164 0.161675 0.448844 0.018 Uiso 0.5 1 calc R . P F 2
 C161_1 C 0.508(2) 0.2064(5) 0.5021(4) 0.0152(8) Uani 0.5 1 d . . P F 2
 H161_1 H 0.546659 0.242454 0.479426 0.018 Uiso 0.5 1 calc R . P F 2
 C162_1 C 0.467(2) 0.2027(5) 0.5537(4) 0.0152(8) Uani 0.5 1 d . . P F 2
 H162_1 H 0.484651 0.235583 0.566363 0.018 Uiso 0.5 1 calc R . P F 2
 I1_1 I -0.02719(9) 0.10051(2) 0.97508(2) 0.02067(13) Uani 1 1 d . . . . .
 C1_2 C 1.2543(12) 0.2892(2) 0.2154(2) 0.0158(13) Uani 1 1 d . . . . .
 C2_2 C 1.4058(13) 0.2742(2) 0.1760(2) 0.0160(13) Uani 1 1 d . . . . .
 H2_2 H 1.554918 0.247458 0.180664 0.019 Uiso 1 1 calc R . . . .
 C3_2 C 1.3007(13) 0.3046(3) 0.1305(2) 0.0188(14) Uani 1 1 d . . . . .
 H3_2 H 1.361169 0.302729 0.097756 0.023 Uiso 1 1 calc R . . . .
 C4_2 C 1.0824(13) 0.3399(3) 0.1411(2) 0.0205(14) Uani 1 1 d . . . . .
 C5_2 C 0.9222(13) 0.3800(3) 0.1063(2) 0.0193(14) Uani 1 1 d D U . . .
 C6_2 C 0.7180(14) 0.4171(3) 0.1160(2) 0.0208(14) Uani 1 1 d . . . . .
 C7_2 C 0.5721(15) 0.4612(3) 0.0794(2) 0.0266(16) Uani 1 1 d . . . . .
 H7_2 H 0.601403 0.471621 0.043672 0.032 Uiso 1 1 calc R . . . .
 C8_2 C 0.3865(14) 0.4852(3) 0.1045(2) 0.0231(15) Uani 1 1 d . . . . .
 H8_2 H 0.257289 0.514766 0.089926 0.028 Uiso 1 1 calc R . . . .
 C9_2 C 0.4223(13) 0.4569(2) 0.1583(2) 0.0170(13) Uani 1 1 d . . . . .
 C10_2 C 0.2693(13) 0.4709(3) 0.1970(2) 0.0165(13) Uani 1 1 d . . . . .
 C11_2 C 0.3188(12) 0.4484(2) 0.2496(2) 0.0125(12) Uani 1 1 d . . . . .
 C12_2 C 0.1807(13) 0.4665(3) 0.2890(2) 0.0193(14) Uani 1 1 d . . . . .
 H12_2 H 0.036652 0.494357 0.284285 0.023 Uiso 1 1 calc R . . . .
 C13_2 C 0.2893(13) 0.4373(3) 0.3340(2) 0.0202(15) Uani 1 1 d . . . . .
 H13_2 H 0.237711 0.441516 0.366534 0.024 Uiso 1 1 calc R . . . .
 C14_2 C 0.4977(13) 0.3986(2) 0.3241(2) 0.0152(13) Uani 1 1 d . . . . .
 C15_2 C 0.6475(12) 0.3580(2) 0.3601(2) 0.0148(13) Uani 1 1 d D . . . .
 C16_2 C 0.8407(12) 0.3192(2) 0.3485(2) 0.0142(13) Uani 1 1 d . . . . .
 C17_2 C 0.9788(13) 0.2734(2) 0.3851(2) 0.0158(14) Uani 1 1 d . . . . .
 H17_2 H 0.948829 0.262669 0.420859 0.019 Uiso 1 1 calc R . . . .
 C18_2 C 1.1574(13) 0.2486(2) 0.3596(2) 0.0172(14) Uani 1 1 d . . . . .
 H18_2 H 1.277590 0.217189 0.374007 0.021 Uiso 1 1 calc R . . . .
 C19_2 C 1.1340(12) 0.2783(2) 0.3062(2) 0.0134(13) Uani 1 1 d . . . . .
 C20_2 C 1.2929(12) 0.2652(2) 0.2677(2) 0.0132(13) Uani 1 1 d . . . . .
 N21_2 N 1.0578(10) 0.3296(2) 0.19312(18) 0.0144(11) Uani 1 1 d . . . . .
 H21_2 H 0.937726 0.345966 0.209284 0.017 Uiso 0.5 1 calc R . P G 1
 N22_2 N 0.6271(11) 0.4165(2) 0.16396(18) 0.0159(11) Uani 1 1 d . . . . .
 H22_2 H 0.689160 0.394195 0.192882 0.019 Uiso 0.5 1 calc R . P H 2
 N23_2 N 0.5119(10) 0.4072(2) 0.27245(18) 0.0130(11) Uani 1 1 d . . . . .
 H23_2 H 0.625934 0.389467 0.256357 0.016 Uiso 0.5 1 calc R . P I 1
 N24_2 N 0.9347(10) 0.32018(19) 0.30084(18) 0.0118(11) Uani 1 1 d . . . . .
 H24_2 H 0.877582 0.343467 0.272014 0.014 Uiso 0.5 1 calc R . P J 2
 C201_2 C 1.5125(12) 0.2186(2) 0.2835(2) 0.0163(13) Uani 1 1 d . . . . .
 H20A_2 H 1.582239 0.218189 0.317759 0.020 Uiso 1 1 calc R . . . .
 H20B_2 H 1.668063 0.227354 0.259432 0.020 Uiso 1 1 calc R . . . .
 C202_2 C 1.4041(12) 0.1592(2) 0.2845(2) 0.0160(13) Uani 1 1 d . . . . .
 H20C_2 H 1.243912 0.151378 0.307585 0.019 Uiso 1 1 calc R . . . .
 H20D_2 H 1.338994 0.159643 0.249943 0.019 Uiso 1 1 calc R . . . .
 C203_2 C 1.6150(13) 0.1105(3) 0.3018(2) 0.0173(14) Uani 1 1 d . . . . .
 H20E_2 H 1.539197 0.075341 0.295378 0.021 Uiso 1 1 calc R . . . .
 H20F_2 H 1.782322 0.120156 0.280850 0.021 Uiso 1 1 calc R . . . .
 C204_2 C 1.6965(13) 0.0979(3) 0.3577(2) 0.0186(14) Uani 1 1 d . . . . .
 H20G_2 H 1.528451 0.091288 0.378800 0.022 Uiso 1 1 calc R . . . .
 H20H_2 H 1.788192 0.131803 0.363726 0.022 Uiso 1 1 calc R . . . .
 C205_2 C 1.8881(14) 0.0460(3) 0.3744(2) 0.0236(15) Uani 1 1 d . . . . .
 H20I_2 H 1.799242 0.012543 0.367068 0.028 Uiso 1 1 calc R . . . .
 H20J_2 H 2.059041 0.053346 0.354177 0.028 Uiso 1 1 calc R . . . .
 C206_2 C 1.9615(17) 0.0319(3) 0.4305(3) 0.0374(19) Uani 1 1 d . . . . .
 H20K_2 H 2.078905 -0.002640 0.439342 0.056 Uiso 1 1 calc GR . . . .
 H20L_2 H 1.793103 0.025137 0.450811 0.056 Uiso 1 1 calc GR . . . .
 H20M_2 H 2.059974 0.063907 0.437687 0.056 Uiso 1 1 calc GR . . . .
 C101_2 C 0.0440(13) 0.5171(3) 0.1819(2) 0.0198(14) Uani 1 1 d . . . . .
 H10A_2 H -0.033065 0.516428 0.148388 0.024 Uiso 1 1 calc R . . . .
 H10B_2 H -0.106056 0.508542 0.207157 0.024 Uiso 1 1 calc R . . . .
 C102_2 C 0.1505(14) 0.5762(3) 0.1788(2) 0.0212(15) Uani 1 1 d . . . . .
 H10C_2 H 0.312154 0.583032 0.156117 0.025 Uiso 1 1 calc R . . . .
 H10D_2 H 0.212340 0.577612 0.213145 0.025 Uiso 1 1 calc R . . . .
 C103_2 C -0.0639(14) 0.6243(3) 0.1591(2) 0.0212(14) Uani 1 1 d . . . . .
 H10E_2 H -0.225206 0.617609 0.181884 0.025 Uiso 1 1 calc R . . . .
 H10F_2 H 0.016121 0.661255 0.160345 0.025 Uiso 1 1 calc R . . . .
 C104_2 C -0.1587(14) 0.6285(3) 0.1051(2) 0.0247(15) Uani 1 1 d . . . . .
 H10G_2 H -0.263765 0.593882 0.104956 0.030 Uiso 1 1 calc R . . . .
 H10H_2 H 0.004884 0.629012 0.083371 0.030 Uiso 1 1 calc R . . . .
 C105_2 C -0.3387(13) 0.6817(3) 0.0817(3) 0.0248(15) Uani 1 1 d . . . . .
 H10I_2 H -0.425289 0.677273 0.050047 0.030 Uiso 1 1 calc R . . . .
 H10J_2 H -0.487150 0.684763 0.105787 0.030 Uiso 1 1 calc R . . . .
 C106_2 C -0.1775(16) 0.7343(3) 0.0701(3) 0.0380(19) Uani 1 1 d . . . . .
 H10K_2 H -0.022049 0.730198 0.048352 0.057 Uiso 1 1 calc GR . . . .
 H10L_2 H -0.108750 0.741062 0.101851 0.057 Uiso 1 1 calc GR . . . .
 H10M_2 H -0.294347 0.766757 0.052359 0.057 Uiso 1 1 calc GR . . . .
 C151_2 C 0.597(3) 0.3516(6) 0.4157(3) 0.0158(7) Uani 0.5 1 d D . P K 1
 C152_2 C 0.530(2) 0.2988(5) 0.4504(4) 0.0158(7) Uani 0.5 1 d . . P K 1
 H152_2 H 0.514864 0.265228 0.438661 0.019 Uiso 0.5 1 calc R . P K 1
 C153_2 C 0.487(2) 0.2961(5) 0.5016(4) 0.0158(7) Uani 0.5 1 d . . P K 1
 H153_2 H 0.444967 0.260453 0.524666 0.019 Uiso 0.5 1 calc R . P K 1
 C154_2 C 0.504(3) 0.3445(5) 0.5191(5) 0.0158(7) Uani 0.5 1 d . . P K 1
 H154_2 H 0.469453 0.342975 0.553789 0.019 Uiso 0.5 1 calc R . P K 1
 C155_2 C 0.576(2) 0.3967(5) 0.4840(4) 0.0158(7) Uani 0.5 1 d . . P K 1
 H155_2 H 0.594459 0.430422 0.495271 0.019 Uiso 0.5 1 calc R . P K 1
 C156_2 C 0.619(2) 0.3985(5) 0.4335(4) 0.0158(7) Uani 0.5 1 d . . P K 1
 H156_2 H 0.666535 0.433788 0.410499 0.019 Uiso 0.5 1 calc R . P K 1
 C162_2 C 0.3385(14) 0.3587(4) 0.4349(2) 0.0158(7) Uani 0.5 1 d . . P K 2
 H162_2 H 0.184784 0.358266 0.413531 0.019 Uiso 0.5 1 calc R . P K 2
 C157_2 C 0.6032(17) 0.3601(4) 0.4155(2) 0.0158(7) Uani 0.5 1 d DG . P K 2
 C158_2 C 0.8281(12) 0.3608(4) 0.4468(3) 0.0158(7) Uani 0.5 1 d G . P K 2
 H158_2 H 1.009003 0.361670 0.433527 0.019 Uiso 0.5 1 calc R . P K 2
 C159_2 C 0.7883(13) 0.3601(3) 0.4975(2) 0.0158(7) Uani 0.5 1 d G . P K 2
 H159_2 H 0.942015 0.360580 0.518943 0.019 Uiso 0.5 1 calc R . P K 2
 C160_2 C 0.5236(16) 0.3588(3) 0.51698(19) 0.0158(7) Uani 0.5 1 d G . P K 2
 H160_2 H 0.496412 0.358332 0.551653 0.019 Uiso 0.5 1 calc R . P K 2
 C161_2 C 0.2987(12) 0.3581(3) 0.4857(3) 0.0158(7) Uani 0.5 1 d G . P K 2
 H161_2 H 0.117794 0.357175 0.498948 0.019 Uiso 0.5 1 calc R . P K 2
 I1_2 I 0.98640(18) 0.38164(3) 0.02882(3) 0.0257(2) Uani 0.8 1 d D . P A 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1B C5_2 2.174(7) . ?
 C1_1 C2_1 1.440(8) . ?
 C1_1 C20_1 1.402(8) . ?
 C1_1 N21_1 1.371(7) . ?
 C2_1 H2_1 0.9500 . ?
 C2_1 C3_1 1.351(8) . ?
 C3_1 H3_1 0.9500 . ?
 C3_1 C4_1 1.424(9) . ?
 C4_1 C5_1 1.391(8) . ?
 C4_1 N21_1 1.373(7) . ?
 C5_1 C6_1 1.396(8) . ?
 C5_1 I1_1 2.118(5) . ?
 C6_1 C7_1 1.442(8) . ?
 C6_1 N22_1 1.371(7) . ?
 C7_1 H7_1 0.9500 . ?
 C7_1 C8_1 1.337(8) . ?
 C8_1 H8_1 0.9500 . ?
 C8_1 C9_1 1.448(7) . ?
 C9_1 C10_1 1.401(8) . ?
 C9_1 N22_1 1.371(7) . ?
 C10_1 C11_1 1.405(8) . ?
 C10_1 C101_1 1.524(8) . ?
 C11_1 C12_1 1.428(8) . ?
 C11_1 N23_1 1.369(7) . ?
 C12_1 H12_1 0.9500 . ?
 C12_1 C13_1 1.345(9) . ?
 C13_1 H13_1 0.9500 . ?
 C13_1 C14_1 1.432(9) . ?
 C14_1 C15_1 1.407(8) . ?
 C14_1 N23_1 1.369(7) . ?
 C15_1 C16_1 1.405(9) . ?
 C15_1 C151_1 1.500(10) . ?
 C15_1 C157_1 1.497(10) . ?
 C16_1 C17_1 1.445(8) . ?
 C16_1 N24_1 1.373(7) . ?
 C17_1 H17_1 0.9500 . ?
 C17_1 C18_1 1.345(9) . ?
 C18_1 H18_1 0.9500 . ?
 C18_1 C19_1 1.448(8) . ?
 C19_1 C20_1 1.408(8) . ?
 C19_1 N24_1 1.361(8) . ?
 C20_1 C201_1 1.524(8) . ?
 N21_1 H21_1 0.8800 . ?
 N22_1 H22_1 0.8800 . ?
 N23_1 H23_1 0.8800 . ?
 N24_1 H24_1 0.8800 . ?
 C201_1 H20A_1 0.9900 . ?
 C201_1 H20B_1 0.9900 . ?
 C201_1 C202_1 1.538(8) . ?
 C202_1 H20C_1 0.9900 . ?
 C202_1 H20D_1 0.9900 . ?
 C202_1 C203_1 1.536(8) . ?
 C203_1 H20E_1 0.9900 . ?
 C203_1 H20F_1 0.9900 . ?
 C203_1 C204_1 1.526(8) . ?
 C204_1 H20G_1 0.9900 . ?
 C204_1 H20H_1 0.9900 . ?
 C204_1 C205_1 1.525(9) . ?
 C205_1 H20I_1 0.9900 . ?
 C205_1 H20J_1 0.9900 . ?
 C205_1 C206_1 1.519(9) . ?
 C206_1 H20K_1 0.9800 . ?
 C206_1 H20L_1 0.9800 . ?
 C206_1 H20M_1 0.9800 . ?
 C101_1 H10A_1 0.9900 . ?
 C101_1 H10B_1 0.9900 . ?
 C101_1 C102_1 1.517(8) . ?
 C102_1 H10C_1 0.9900 . ?
 C102_1 H10D_1 0.9900 . ?
 C102_1 C103_1 1.529(8) . ?
 C103_1 H10E_1 0.9900 . ?
 C103_1 H10F_1 0.9900 . ?
 C103_1 C104_1 1.526(9) . ?
 C104_1 H10G_1 0.9900 . ?
 C104_1 H10H_1 0.9900 . ?
 C104_1 C105_1 1.518(9) . ?
 C105_1 H10I_1 0.9900 . ?
 C105_1 H10J_1 0.9900 . ?
 C105_1 C106_1 1.470(9) . ?
 C106_1 H10K_1 0.9800 . ?
 C106_1 H10L_1 0.9800 . ?
 C106_1 H10M_1 0.9800 . ?
 C151_1 C152_1 1.41(4) . ?
 C151_1 C156_1 1.44(4) . ?
 C152_1 H152_1 0.9500 . ?
 C152_1 C153_1 1.375(16) . ?
 C153_1 H153_1 0.9500 . ?
 C153_1 C154_1 1.411(19) . ?
 C154_1 H154_1 0.9500 . ?
 C154_1 C155_1 1.35(2) . ?
 C155_1 H155_1 0.9500 . ?
 C155_1 C156_1 1.379(16) . ?
 C156_1 H156_1 0.9500 . ?
 C157_1 C158_1 1.30(3) . ?
 C157_1 C162_1 1.43(3) . ?
 C158_1 H158_1 0.9500 . ?
 C158_1 C159_1 1.390(17) . ?
 C159_1 H159_1 0.9500 . ?
 C159_1 C160_1 1.416(18) . ?
 C160_1 H160_1 0.9500 . ?
 C160_1 C161_1 1.366(18) . ?
 C161_1 H161_1 0.9500 . ?
 C161_1 C162_1 1.396(16) . ?
 C162_1 H162_1 0.9500 . ?
 C1_2 C2_2 1.420(8) . ?
 C1_2 C20_2 1.400(8) . ?
 C1_2 N21_2 1.378(8) . ?
 C2_2 H2_2 0.9500 . ?
 C2_2 C3_2 1.360(8) . ?
 C3_2 H3_2 0.9500 . ?
 C3_2 C4_2 1.428(9) . ?
 C4_2 C5_2 1.394(9) . ?
 C4_2 N21_2 1.376(8) . ?
 C5_2 C6_2 1.397(9) . ?
 C5_2 I1_2 2.122(6) . ?
 C6_2 C7_2 1.434(9) . ?
 C6_2 N22_2 1.375(8) . ?
 C7_2 H7_2 0.9500 . ?
 C7_2 C8_2 1.344(9) . ?
 C8_2 H8_2 0.9500 . ?
 C8_2 C9_2 1.454(8) . ?
 C9_2 C10_2 1.400(9) . ?
 C9_2 N22_2 1.365(8) . ?
 C10_2 C11_2 1.411(8) . ?
 C10_2 C101_2 1.530(8) . ?
 C11_2 C12_2 1.423(8) . ?
 C11_2 N23_2 1.381(7) . ?
 C12_2 H12_2 0.9500 . ?
 C12_2 C13_2 1.348(8) . ?
 C13_2 H13_2 0.9500 . ?
 C13_2 C14_2 1.442(9) . ?
 C14_2 C15_2 1.389(8) . ?
 C14_2 N23_2 1.368(7) . ?
 C15_2 C16_2 1.409(9) . ?
 C15_2 C151_2 1.502(10) . ?
 C15_2 C157_2 1.538(7) . ?
 C16_2 C17_2 1.441(8) . ?
 C16_2 N24_2 1.370(7) . ?
 C17_2 H17_2 0.9500 . ?
 C17_2 C18_2 1.340(9) . ?
 C18_2 H18_2 0.9500 . ?
 C18_2 C19_2 1.448(8) . ?
 C19_2 C20_2 1.400(9) . ?
 C19_2 N24_2 1.371(7) . ?
 C20_2 C201_2 1.518(8) . ?
 N21_2 H21_2 0.8800 . ?
 N22_2 H22_2 0.8800 . ?
 N23_2 H23_2 0.8800 . ?
 N24_2 H24_2 0.8800 . ?
 C201_2 H20A_2 0.9900 . ?
 C201_2 H20B_2 0.9900 . ?
 C201_2 C202_2 1.532(8) . ?
 C202_2 H20C_2 0.9900 . ?
 C202_2 H20D_2 0.9900 . ?
 C202_2 C203_2 1.528(8) . ?
 C203_2 H20E_2 0.9900 . ?
 C203_2 H20F_2 0.9900 . ?
 C203_2 C204_2 1.521(8) . ?
 C204_2 H20G_2 0.9900 . ?
 C204_2 H20H_2 0.9900 . ?
 C204_2 C205_2 1.522(9) . ?
 C205_2 H20I_2 0.9900 . ?
 C205_2 H20J_2 0.9900 . ?
 C205_2 C206_2 1.517(9) . ?
 C206_2 H20K_2 0.9800 . ?
 C206_2 H20L_2 0.9800 . ?
 C206_2 H20M_2 0.9800 . ?
 C101_2 H10A_2 0.9900 . ?
 C101_2 H10B_2 0.9900 . ?
 C101_2 C102_2 1.510(8) . ?
 C102_2 H10C_2 0.9900 . ?
 C102_2 H10D_2 0.9900 . ?
 C102_2 C103_2 1.539(8) . ?
 C103_2 H10E_2 0.9900 . ?
 C103_2 H10F_2 0.9900 . ?
 C103_2 C104_2 1.517(8) . ?
 C104_2 H10G_2 0.9900 . ?
 C104_2 H10H_2 0.9900 . ?
 C104_2 C105_2 1.537(9) . ?
 C105_2 H10I_2 0.9900 . ?
 C105_2 H10J_2 0.9900 . ?
 C105_2 C106_2 1.471(9) . ?
 C106_2 H10K_2 0.9800 . ?
 C106_2 H10L_2 0.9800 . ?
 C106_2 H10M_2 0.9800 . ?
 C151_2 C152_2 1.419(17) . ?
 C151_2 C156_2 1.351(17) . ?
 C152_2 H152_2 0.9500 . ?
 C152_2 C153_2 1.393(16) . ?
 C153_2 H153_2 0.9500 . ?
 C153_2 C154_2 1.380(17) . ?
 C154_2 H154_2 0.9500 . ?
 C154_2 C155_2 1.420(17) . ?
 C155_2 H155_2 0.9500 . ?
 C155_2 C156_2 1.379(17) . ?
 C156_2 H156_2 0.9500 . ?
 C162_2 H162_2 0.9500 . ?
 C162_2 C157_2 1.3900 . ?
 C162_2 C161_2 1.3900 . ?
 C157_2 C158_2 1.3900 . ?
 C158_2 H158_2 0.9500 . ?
 C158_2 C159_2 1.3900 . ?
 C159_2 H159_2 0.9500 . ?
 C159_2 C160_2 1.3900 . ?
 C160_2 H160_2 0.9500 . ?
 C160_2 C161_2 1.3900 . ?
 C161_2 H161_2 0.9500 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C20_1 C1_1 C2_1 125.3(5) . . ?
 N21_1 C1_1 C2_1 107.0(5) . . ?
 N21_1 C1_1 C20_1 127.7(5) . . ?
 C1_1 C2_1 H2_1 126.0 . . ?
 C3_1 C2_1 C1_1 108.0(6) . . ?
 C3_1 C2_1 H2_1 126.0 . . ?
 C2_1 C3_1 H3_1 125.9 . . ?
 C2_1 C3_1 C4_1 108.2(5) . . ?
 C4_1 C3_1 H3_1 125.9 . . ?
 C5_1 C4_1 C3_1 128.1(5) . . ?
 N21_1 C4_1 C3_1 107.5(5) . . ?
 N21_1 C4_1 C5_1 124.3(5) . . ?
 C4_1 C5_1 C6_1 128.7(5) . . ?
 C4_1 C5_1 I1_1 115.5(4) . . ?
 C6_1 C5_1 I1_1 115.8(4) . . ?
 C5_1 C6_1 C7_1 127.0(5) . . ?
 N22_1 C6_1 C5_1 123.6(5) . . ?
 N22_1 C6_1 C7_1 109.4(5) . . ?
 C6_1 C7_1 H7_1 126.5 . . ?
 C8_1 C7_1 C6_1 107.1(5) . . ?
 C8_1 C7_1 H7_1 126.5 . . ?
 C7_1 C8_1 H8_1 126.1 . . ?
 C7_1 C8_1 C9_1 107.8(5) . . ?
 C9_1 C8_1 H8_1 126.1 . . ?
 C10_1 C9_1 C8_1 124.2(5) . . ?
 N22_1 C9_1 C8_1 108.7(5) . . ?
 N22_1 C9_1 C10_1 127.1(5) . . ?
 C9_1 C10_1 C11_1 124.5(5) . . ?
 C9_1 C10_1 C101_1 117.8(5) . . ?
 C11_1 C10_1 C101_1 117.6(5) . . ?
 C10_1 C11_1 C12_1 124.6(5) . . ?
 N23_1 C11_1 C10_1 127.8(5) . . ?
 N23_1 C11_1 C12_1 107.5(5) . . ?
 C11_1 C12_1 H12_1 126.0 . . ?
 C13_1 C12_1 C11_1 108.0(6) . . ?
 C13_1 C12_1 H12_1 126.0 . . ?
 C12_1 C13_1 H13_1 125.9 . . ?
 C12_1 C13_1 C14_1 108.1(6) . . ?
 C14_1 C13_1 H13_1 125.9 . . ?
 C15_1 C14_1 C13_1 126.6(6) . . ?
 N23_1 C14_1 C13_1 107.2(5) . . ?
 N23_1 C14_1 C15_1 126.2(6) . . ?
 C14_1 C15_1 C151_1 115.2(15) . . ?
 C14_1 C15_1 C157_1 118.5(15) . . ?
 C16_1 C15_1 C14_1 124.7(5) . . ?
 C16_1 C15_1 C151_1 119.9(15) . . ?
 C16_1 C15_1 C157_1 116.8(15) . . ?
 C15_1 C16_1 C17_1 125.5(5) . . ?
 N24_1 C16_1 C15_1 126.1(5) . . ?
 N24_1 C16_1 C17_1 108.5(5) . . ?
 C16_1 C17_1 H17_1 126.3 . . ?
 C18_1 C17_1 C16_1 107.4(5) . . ?
 C18_1 C17_1 H17_1 126.3 . . ?
 C17_1 C18_1 H18_1 126.3 . . ?
 C17_1 C18_1 C19_1 107.4(5) . . ?
 C19_1 C18_1 H18_1 126.3 . . ?
 C20_1 C19_1 C18_1 123.6(5) . . ?
 N24_1 C19_1 C18_1 108.7(5) . . ?
 N24_1 C19_1 C20_1 127.7(5) . . ?
 C1_1 C20_1 C19_1 124.2(5) . . ?
 C1_1 C20_1 C201_1 117.9(5) . . ?
 C19_1 C20_1 C201_1 117.9(5) . . ?
 C1_1 N21_1 C4_1 109.4(5) . . ?
 C1_1 N21_1 H21_1 125.3 . . ?
 C4_1 N21_1 H21_1 125.3 . . ?
 C6_1 N22_1 C9_1 106.9(5) . . ?
 C6_1 N22_1 H22_1 126.5 . . ?
 C9_1 N22_1 H22_1 126.5 . . ?
 C11_1 N23_1 H23_1 125.4 . . ?
 C14_1 N23_1 C11_1 109.2(5) . . ?
 C14_1 N23_1 H23_1 125.4 . . ?
 C16_1 N24_1 H24_1 126.0 . . ?
 C19_1 N24_1 C16_1 107.9(5) . . ?
 C19_1 N24_1 H24_1 126.0 . . ?
 C20_1 C201_1 H20A_1 109.3 . . ?
 C20_1 C201_1 H20B_1 109.3 . . ?
 C20_1 C201_1 C202_1 111.8(5) . . ?
 H20A_1 C201_1 H20B_1 107.9 . . ?
 C202_1 C201_1 H20A_1 109.3 . . ?
 C202_1 C201_1 H20B_1 109.3 . . ?
 C201_1 C202_1 H20C_1 108.9 . . ?
 C201_1 C202_1 H20D_1 108.9 . . ?
 H20C_1 C202_1 H20D_1 107.8 . . ?
 C203_1 C202_1 C201_1 113.2(5) . . ?
 C203_1 C202_1 H20C_1 108.9 . . ?
 C203_1 C202_1 H20D_1 108.9 . . ?
 C202_1 C203_1 H20E_1 108.9 . . ?
 C202_1 C203_1 H20F_1 108.9 . . ?
 H20E_1 C203_1 H20F_1 107.7 . . ?
 C204_1 C203_1 C202_1 113.4(5) . . ?
 C204_1 C203_1 H20E_1 108.9 . . ?
 C204_1 C203_1 H20F_1 108.9 . . ?
 C203_1 C204_1 H20G_1 109.0 . . ?
 C203_1 C204_1 H20H_1 109.0 . . ?
 H20G_1 C204_1 H20H_1 107.8 . . ?
 C205_1 C204_1 C203_1 112.9(5) . . ?
 C205_1 C204_1 H20G_1 109.0 . . ?
 C205_1 C204_1 H20H_1 109.0 . . ?
 C204_1 C205_1 H20I_1 108.6 . . ?
 C204_1 C205_1 H20J_1 108.6 . . ?
 H20I_1 C205_1 H20J_1 107.6 . . ?
 C206_1 C205_1 C204_1 114.4(6) . . ?
 C206_1 C205_1 H20I_1 108.6 . . ?
 C206_1 C205_1 H20J_1 108.6 . . ?
 C205_1 C206_1 H20K_1 109.5 . . ?
 C205_1 C206_1 H20L_1 109.5 . . ?
 C205_1 C206_1 H20M_1 109.5 . . ?
 H20K_1 C206_1 H20L_1 109.5 . . ?
 H20K_1 C206_1 H20M_1 109.5 . . ?
 H20L_1 C206_1 H20M_1 109.5 . . ?
 C10_1 C101_1 H10A_1 109.2 . . ?
 C10_1 C101_1 H10B_1 109.2 . . ?
 H10A_1 C101_1 H10B_1 107.9 . . ?
 C102_1 C101_1 C10_1 112.1(5) . . ?
 C102_1 C101_1 H10A_1 109.2 . . ?
 C102_1 C101_1 H10B_1 109.2 . . ?
 C101_1 C102_1 H10C_1 108.8 . . ?
 C101_1 C102_1 H10D_1 108.8 . . ?
 C101_1 C102_1 C103_1 113.8(5) . . ?
 H10C_1 C102_1 H10D_1 107.7 . . ?
 C103_1 C102_1 H10C_1 108.8 . . ?
 C103_1 C102_1 H10D_1 108.8 . . ?
 C102_1 C103_1 H10E_1 108.7 . . ?
 C102_1 C103_1 H10F_1 108.7 . . ?
 H10E_1 C103_1 H10F_1 107.6 . . ?
 C104_1 C103_1 C102_1 114.0(5) . . ?
 C104_1 C103_1 H10E_1 108.7 . . ?
 C104_1 C103_1 H10F_1 108.7 . . ?
 C103_1 C104_1 H10G_1 109.3 . . ?
 C103_1 C104_1 H10H_1 109.3 . . ?
 H10G_1 C104_1 H10H_1 108.0 . . ?
 C105_1 C104_1 C103_1 111.6(6) . . ?
 C105_1 C104_1 H10G_1 109.3 . . ?
 C105_1 C104_1 H10H_1 109.3 . . ?
 C104_1 C105_1 H10I_1 108.5 . . ?
 C104_1 C105_1 H10J_1 108.5 . . ?
 H10I_1 C105_1 H10J_1 107.5 . . ?
 C106_1 C105_1 C104_1 115.1(6) . . ?
 C106_1 C105_1 H10I_1 108.5 . . ?
 C106_1 C105_1 H10J_1 108.5 . . ?
 C105_1 C106_1 H10K_1 109.5 . . ?
 C105_1 C106_1 H10L_1 109.5 . . ?
 C105_1 C106_1 H10M_1 109.5 . . ?
 H10K_1 C106_1 H10L_1 109.5 . . ?
 H10K_1 C106_1 H10M_1 109.5 . . ?
 H10L_1 C106_1 H10M_1 109.5 . . ?
 C152_1 C151_1 C15_1 123(3) . . ?
 C152_1 C151_1 C156_1 114.7(9) . . ?
 C156_1 C151_1 C15_1 122(3) . . ?
 C151_1 C152_1 H152_1 118.0 . . ?
 C153_1 C152_1 C151_1 123.9(14) . . ?
 C153_1 C152_1 H152_1 118.0 . . ?
 C152_1 C153_1 H153_1 121.1 . . ?
 C152_1 C153_1 C154_1 117.9(12) . . ?
 C154_1 C153_1 H153_1 121.1 . . ?
 C153_1 C154_1 H154_1 119.5 . . ?
 C155_1 C154_1 C153_1 121.0(14) . . ?
 C155_1 C154_1 H154_1 119.5 . . ?
 C154_1 C155_1 H155_1 119.5 . . ?
 C154_1 C155_1 C156_1 121.0(12) . . ?
 C156_1 C155_1 H155_1 119.5 . . ?
 C151_1 C156_1 H156_1 119.3 . . ?
 C155_1 C156_1 C151_1 121.4(14) . . ?
 C155_1 C156_1 H156_1 119.3 . . ?
 C158_1 C157_1 C15_1 119.8(17) . . ?
 C158_1 C157_1 C162_1 119.4(9) . . ?
 C162_1 C157_1 C15_1 120.8(16) . . ?
 C157_1 C158_1 H158_1 118.3 . . ?
 C157_1 C158_1 C159_1 123.4(12) . . ?
 C159_1 C158_1 H158_1 118.3 . . ?
 C158_1 C159_1 H159_1 120.6 . . ?
 C158_1 C159_1 C160_1 118.8(12) . . ?
 C160_1 C159_1 H159_1 120.6 . . ?
 C159_1 C160_1 H160_1 120.8 . . ?
 C161_1 C160_1 C159_1 118.4(14) . . ?
 C161_1 C160_1 H160_1 120.8 . . ?
 C160_1 C161_1 H161_1 119.4 . . ?
 C160_1 C161_1 C162_1 121.1(12) . . ?
 C162_1 C161_1 H161_1 119.4 . . ?
 C157_1 C162_1 H162_1 120.6 . . ?
 C161_1 C162_1 C157_1 118.8(12) . . ?
 C161_1 C162_1 H162_1 120.6 . . ?
 C20_2 C1_2 C2_2 125.5(6) . . ?
 N21_2 C1_2 C2_2 108.1(5) . . ?
 N21_2 C1_2 C20_2 126.4(6) . . ?
 C1_2 C2_2 H2_2 125.8 . . ?
 C3_2 C2_2 C1_2 108.3(6) . . ?
 C3_2 C2_2 H2_2 125.8 . . ?
 C2_2 C3_2 H3_2 126.4 . . ?
 C2_2 C3_2 C4_2 107.2(6) . . ?
 C4_2 C3_2 H3_2 126.4 . . ?
 C5_2 C4_2 C3_2 127.7(6) . . ?
 N21_2 C4_2 C3_2 108.4(5) . . ?
 N21_2 C4_2 C5_2 123.9(6) . . ?
 C4_2 C5_2 I1B 118.2(5) . . ?
 C4_2 C5_2 C6_2 128.5(6) . . ?
 C4_2 C5_2 I1_2 115.1(5) . . ?
 C6_2 C5_2 I1B 112.5(4) . . ?
 C6_2 C5_2 I1_2 116.3(4) . . ?
 C5_2 C6_2 C7_2 127.3(6) . . ?
 N22_2 C6_2 C5_2 123.7(6) . . ?
 N22_2 C6_2 C7_2 109.0(6) . . ?
 C6_2 C7_2 H7_2 126.0 . . ?
 C8_2 C7_2 C6_2 108.1(6) . . ?
 C8_2 C7_2 H7_2 126.0 . . ?
 C7_2 C8_2 H8_2 126.7 . . ?
 C7_2 C8_2 C9_2 106.5(6) . . ?
 C9_2 C8_2 H8_2 126.7 . . ?
 C10_2 C9_2 C8_2 123.8(6) . . ?
 N22_2 C9_2 C8_2 109.3(5) . . ?
 N22_2 C9_2 C10_2 126.9(5) . . ?
 C9_2 C10_2 C11_2 124.8(6) . . ?
 C9_2 C10_2 C101_2 118.2(5) . . ?
 C11_2 C10_2 C101_2 116.8(5) . . ?
 C10_2 C11_2 C12_2 124.9(6) . . ?
 N23_2 C11_2 C10_2 127.6(6) . . ?
 N23_2 C11_2 C12_2 107.5(5) . . ?
 C11_2 C12_2 H12_2 125.8 . . ?
 C13_2 C12_2 C11_2 108.3(6) . . ?
 C13_2 C12_2 H12_2 125.8 . . ?
 C12_2 C13_2 H13_2 126.1 . . ?
 C12_2 C13_2 C14_2 107.9(6) . . ?
 C14_2 C13_2 H13_2 126.1 . . ?
 C15_2 C14_2 C13_2 126.7(5) . . ?
 N23_2 C14_2 C13_2 107.2(5) . . ?
 N23_2 C14_2 C15_2 126.0(6) . . ?
 C14_2 C15_2 C16_2 124.7(5) . . ?
 C14_2 C15_2 C151_2 119.5(7) . . ?
 C14_2 C15_2 C157_2 114.9(6) . . ?
 C16_2 C15_2 C151_2 115.8(7) . . ?
 C16_2 C15_2 C157_2 120.3(6) . . ?
 C15_2 C16_2 C17_2 125.5(5) . . ?
 N24_2 C16_2 C15_2 125.6(5) . . ?
 N24_2 C16_2 C17_2 108.9(5) . . ?
 C16_2 C17_2 H17_2 126.3 . . ?
 C18_2 C17_2 C16_2 107.5(5) . . ?
 C18_2 C17_2 H17_2 126.3 . . ?
 C17_2 C18_2 H18_2 126.2 . . ?
 C17_2 C18_2 C19_2 107.6(5) . . ?
 C19_2 C18_2 H18_2 126.2 . . ?
 C20_2 C19_2 C18_2 124.2(5) . . ?
 N24_2 C19_2 C18_2 108.4(5) . . ?
 N24_2 C19_2 C20_2 127.4(5) . . ?
 C1_2 C20_2 C201_2 117.2(5) . . ?
 C19_2 C20_2 C1_2 125.1(6) . . ?
 C19_2 C20_2 C201_2 117.6(5) . . ?
 C1_2 N21_2 H21_2 126.0 . . ?
 C4_2 N21_2 C1_2 108.0(5) . . ?
 C4_2 N21_2 H21_2 126.0 . . ?
 C6_2 N22_2 H22_2 126.5 . . ?
 C9_2 N22_2 C6_2 107.0(5) . . ?
 C9_2 N22_2 H22_2 126.5 . . ?
 C11_2 N23_2 H23_2 125.4 . . ?
 C14_2 N23_2 C11_2 109.1(5) . . ?
 C14_2 N23_2 H23_2 125.4 . . ?
 C16_2 N24_2 C19_2 107.6(5) . . ?
 C16_2 N24_2 H24_2 126.2 . . ?
 C19_2 N24_2 H24_2 126.2 . . ?
 C20_2 C201_2 H20A_2 109.1 . . ?
 C20_2 C201_2 H20B_2 109.1 . . ?
 C20_2 C201_2 C202_2 112.3(5) . . ?
 H20A_2 C201_2 H20B_2 107.9 . . ?
 C202_2 C201_2 H20A_2 109.1 . . ?
 C202_2 C201_2 H20B_2 109.1 . . ?
 C201_2 C202_2 H20C_2 108.7 . . ?
 C201_2 C202_2 H20D_2 108.7 . . ?
 H20C_2 C202_2 H20D_2 107.6 . . ?
 C203_2 C202_2 C201_2 114.3(5) . . ?
 C203_2 C202_2 H20C_2 108.7 . . ?
 C203_2 C202_2 H20D_2 108.7 . . ?
 C202_2 C203_2 H20E_2 108.6 . . ?
 C202_2 C203_2 H20F_2 108.6 . . ?
 H20E_2 C203_2 H20F_2 107.6 . . ?
 C204_2 C203_2 C202_2 114.5(5) . . ?
 C204_2 C203_2 H20E_2 108.6 . . ?
 C204_2 C203_2 H20F_2 108.6 . . ?
 C203_2 C204_2 H20G_2 109.0 . . ?
 C203_2 C204_2 H20H_2 109.0 . . ?
 C203_2 C204_2 C205_2 112.8(5) . . ?
 H20G_2 C204_2 H20H_2 107.8 . . ?
 C205_2 C204_2 H20G_2 109.0 . . ?
 C205_2 C204_2 H20H_2 109.0 . . ?
 C204_2 C205_2 H20I_2 109.0 . . ?
 C204_2 C205_2 H20J_2 109.0 . . ?
 H20I_2 C205_2 H20J_2 107.8 . . ?
 C206_2 C205_2 C204_2 113.1(6) . . ?
 C206_2 C205_2 H20I_2 109.0 . . ?
 C206_2 C205_2 H20J_2 109.0 . . ?
 C205_2 C206_2 H20K_2 109.5 . . ?
 C205_2 C206_2 H20L_2 109.5 . . ?
 C205_2 C206_2 H20M_2 109.5 . . ?
 H20K_2 C206_2 H20L_2 109.5 . . ?
 H20K_2 C206_2 H20M_2 109.5 . . ?
 H20L_2 C206_2 H20M_2 109.5 . . ?
 C10_2 C101_2 H10A_2 109.2 . . ?
 C10_2 C101_2 H10B_2 109.2 . . ?
 H10A_2 C101_2 H10B_2 107.9 . . ?
 C102_2 C101_2 C10_2 112.1(5) . . ?
 C102_2 C101_2 H10A_2 109.2 . . ?
 C102_2 C101_2 H10B_2 109.2 . . ?
 C101_2 C102_2 H10C_2 108.9 . . ?
 C101_2 C102_2 H10D_2 108.9 . . ?
 C101_2 C102_2 C103_2 113.6(5) . . ?
 H10C_2 C102_2 H10D_2 107.7 . . ?
 C103_2 C102_2 H10C_2 108.9 . . ?
 C103_2 C102_2 H10D_2 108.9 . . ?
 C102_2 C103_2 H10E_2 108.9 . . ?
 C102_2 C103_2 H10F_2 108.9 . . ?
 H10E_2 C103_2 H10F_2 107.7 . . ?
 C104_2 C103_2 C102_2 113.2(5) . . ?
 C104_2 C103_2 H10E_2 108.9 . . ?
 C104_2 C103_2 H10F_2 108.9 . . ?
 C103_2 C104_2 H10G_2 108.7 . . ?
 C103_2 C104_2 H10H_2 108.7 . . ?
 C103_2 C104_2 C105_2 114.1(6) . . ?
 H10G_2 C104_2 H10H_2 107.6 . . ?
 C105_2 C104_2 H10G_2 108.7 . . ?
 C105_2 C104_2 H10H_2 108.7 . . ?
 C104_2 C105_2 H10I_2 109.3 . . ?
 C104_2 C105_2 H10J_2 109.3 . . ?
 H10I_2 C105_2 H10J_2 108.0 . . ?
 C106_2 C105_2 C104_2 111.6(6) . . ?
 C106_2 C105_2 H10I_2 109.3 . . ?
 C106_2 C105_2 H10J_2 109.3 . . ?
 C105_2 C106_2 H10K_2 109.5 . . ?
 C105_2 C106_2 H10L_2 109.5 . . ?
 C105_2 C106_2 H10M_2 109.5 . . ?
 H10K_2 C106_2 H10L_2 109.5 . . ?
 H10K_2 C106_2 H10M_2 109.5 . . ?
 H10L_2 C106_2 H10M_2 109.5 . . ?
 C152_2 C151_2 C15_2 123.3(10) . . ?
 C156_2 C151_2 C15_2 118.0(10) . . ?
 C156_2 C151_2 C152_2 118.7(9) . . ?
 C151_2 C152_2 H152_2 120.0 . . ?
 C153_2 C152_2 C151_2 120.1(11) . . ?
 C153_2 C152_2 H152_2 120.0 . . ?
 C152_2 C153_2 H153_2 119.6 . . ?
 C154_2 C153_2 C152_2 120.7(11) . . ?
 C154_2 C153_2 H153_2 119.6 . . ?
 C153_2 C154_2 H154_2 120.9 . . ?
 C153_2 C154_2 C155_2 118.3(12) . . ?
 C155_2 C154_2 H154_2 120.9 . . ?
 C154_2 C155_2 H155_2 119.9 . . ?
 C156_2 C155_2 C154_2 120.2(11) . . ?
 C156_2 C155_2 H155_2 119.9 . . ?
 C151_2 C156_2 C155_2 122.0(11) . . ?
 C151_2 C156_2 H156_2 119.0 . . ?
 C155_2 C156_2 H156_2 119.0 . . ?
 C157_2 C162_2 H162_2 120.0 . . ?
 C157_2 C162_2 C161_2 120.0 . . ?
 C161_2 C162_2 H162_2 120.0 . . ?
 C162_2 C157_2 C15_2 119.9(5) . . ?
 C162_2 C157_2 C158_2 120.0 . . ?
 C158_2 C157_2 C15_2 120.0(5) . . ?
 C157_2 C158_2 H158_2 120.0 . . ?
 C159_2 C158_2 C157_2 120.0 . . ?
 C159_2 C158_2 H158_2 120.0 . . ?
 C158_2 C159_2 H159_2 120.0 . . ?
 C158_2 C159_2 C160_2 120.0 . . ?
 C160_2 C159_2 H159_2 120.0 . . ?
 C159_2 C160_2 H160_2 120.0 . . ?
 C161_2 C160_2 C159_2 120.0 . . ?
 C161_2 C160_2 H160_2 120.0 . . ?
 C162_2 C161_2 H161_2 120.0 . . ?
 C160_2 C161_2 C162_2 120.0 . . ?
 C160_2 C161_2 H161_2 120.0 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 I1B C5_2 C6_2 C7_2 5.1(9) . . . . ?
 I1B C5_2 C6_2 N22_2 -174.4(5) . . . . ?
 C1_1 C2_1 C3_1 C4_1 -0.4(6) . . . . ?
 C1_1 C20_1 C201_1 C202_1 88.9(6) . . . . ?
 C2_1 C1_1 C20_1 C19_1 176.9(5) . . . . ?
 C2_1 C1_1 C20_1 C201_1 -0.1(8) . . . . ?
 C2_1 C1_1 N21_1 C4_1 1.3(6) . . . . ?
 C2_1 C3_1 C4_1 C5_1 -178.5(5) . . . . ?
 C2_1 C3_1 C4_1 N21_1 1.2(6) . . . . ?
 C3_1 C4_1 C5_1 C6_1 178.1(6) . . . . ?
 C3_1 C4_1 C5_1 I1_1 -2.7(8) . . . . ?
 C3_1 C4_1 N21_1 C1_1 -1.6(6) . . . . ?
 C4_1 C5_1 C6_1 C7_1 -175.1(5) . . . . ?
 C4_1 C5_1 C6_1 N22_1 5.2(9) . . . . ?
 C5_1 C4_1 N21_1 C1_1 178.2(5) . . . . ?
 C5_1 C6_1 C7_1 C8_1 -178.6(5) . . . . ?
 C5_1 C6_1 N22_1 C9_1 177.9(5) . . . . ?
 C6_1 C7_1 C8_1 C9_1 0.0(6) . . . . ?
 C7_1 C6_1 N22_1 C9_1 -1.8(6) . . . . ?
 C7_1 C8_1 C9_1 C10_1 -178.5(5) . . . . ?
 C7_1 C8_1 C9_1 N22_1 -1.1(6) . . . . ?
 C8_1 C9_1 C10_1 C11_1 171.9(5) . . . . ?
 C8_1 C9_1 C10_1 C101_1 -3.2(8) . . . . ?
 C8_1 C9_1 N22_1 C6_1 1.8(6) . . . . ?
 C9_1 C10_1 C11_1 C12_1 -173.1(5) . . . . ?
 C9_1 C10_1 C11_1 N23_1 3.1(9) . . . . ?
 C9_1 C10_1 C101_1 C102_1 88.3(6) . . . . ?
 C10_1 C9_1 N22_1 C6_1 179.1(5) . . . . ?
 C10_1 C11_1 C12_1 C13_1 176.6(6) . . . . ?
 C10_1 C11_1 N23_1 C14_1 -177.4(5) . . . . ?
 C10_1 C101_1 C102_1 C103_1 -178.5(5) . . . . ?
 C11_1 C10_1 C101_1 C102_1 -87.2(6) . . . . ?
 C11_1 C12_1 C13_1 C14_1 1.0(7) . . . . ?
 C12_1 C11_1 N23_1 C14_1 -0.7(6) . . . . ?
 C12_1 C13_1 C14_1 C15_1 175.8(6) . . . . ?
 C12_1 C13_1 C14_1 N23_1 -1.5(7) . . . . ?
 C13_1 C14_1 C15_1 C16_1 -178.1(6) . . . . ?
 C13_1 C14_1 C15_1 C151_1 6.5(16) . . . . ?
 C13_1 C14_1 C15_1 C157_1 1.8(17) . . . . ?
 C13_1 C14_1 N23_1 C11_1 1.3(6) . . . . ?
 C14_1 C15_1 C16_1 C17_1 174.4(5) . . . . ?
 C14_1 C15_1 C16_1 N24_1 -6.5(9) . . . . ?
 C14_1 C15_1 C151_1 C152_1 -51(2) . . . . ?
 C14_1 C15_1 C151_1 C156_1 127(2) . . . . ?
 C14_1 C15_1 C157_1 C158_1 54(4) . . . . ?
 C14_1 C15_1 C157_1 C162_1 -127(3) . . . . ?
 C15_1 C14_1 N23_1 C11_1 -175.9(5) . . . . ?
 C15_1 C16_1 C17_1 C18_1 177.9(5) . . . . ?
 C15_1 C16_1 N24_1 C19_1 -176.5(5) . . . . ?
 C15_1 C151_1 C152_1 C153_1 -178.1(15) . . . . ?
 C15_1 C151_1 C156_1 C155_1 179.4(15) . . . . ?
 C15_1 C157_1 C158_1 C159_1 -177(2) . . . . ?
 C15_1 C157_1 C162_1 C161_1 -179(2) . . . . ?
 C16_1 C15_1 C151_1 C152_1 133.7(19) . . . . ?
 C16_1 C15_1 C151_1 C156_1 -49(2) . . . . ?
 C16_1 C15_1 C157_1 C158_1 -126(3) . . . . ?
 C16_1 C15_1 C157_1 C162_1 53(4) . . . . ?
 C16_1 C17_1 C18_1 C19_1 -0.5(6) . . . . ?
 C17_1 C16_1 N24_1 C19_1 2.7(6) . . . . ?
 C17_1 C18_1 C19_1 C20_1 -178.1(5) . . . . ?
 C17_1 C18_1 C19_1 N24_1 2.1(6) . . . . ?
 C18_1 C19_1 C20_1 C1_1 -174.1(5) . . . . ?
 C18_1 C19_1 C20_1 C201_1 2.9(8) . . . . ?
 C18_1 C19_1 N24_1 C16_1 -3.0(6) . . . . ?
 C19_1 C20_1 C201_1 C202_1 -88.3(6) . . . . ?
 C20_1 C1_1 C2_1 C3_1 -177.9(5) . . . . ?
 C20_1 C1_1 N21_1 C4_1 178.6(5) . . . . ?
 C20_1 C19_1 N24_1 C16_1 177.3(5) . . . . ?
 C20_1 C201_1 C202_1 C203_1 177.1(5) . . . . ?
 N21_1 C1_1 C2_1 C3_1 -0.5(6) . . . . ?
 N21_1 C1_1 C20_1 C19_1 0.1(9) . . . . ?
 N21_1 C1_1 C20_1 C201_1 -177.0(5) . . . . ?
 N21_1 C4_1 C5_1 C6_1 -1.7(9) . . . . ?
 N21_1 C4_1 C5_1 I1_1 177.6(4) . . . . ?
 N22_1 C6_1 C7_1 C8_1 1.1(6) . . . . ?
 N22_1 C9_1 C10_1 C11_1 -5.0(9) . . . . ?
 N22_1 C9_1 C10_1 C101_1 179.8(5) . . . . ?
 N23_1 C11_1 C12_1 C13_1 -0.2(7) . . . . ?
 N23_1 C14_1 C15_1 C16_1 -1.3(9) . . . . ?
 N23_1 C14_1 C15_1 C151_1 -176.7(15) . . . . ?
 N23_1 C14_1 C15_1 C157_1 178.6(15) . . . . ?
 N24_1 C16_1 C17_1 C18_1 -1.3(6) . . . . ?
 N24_1 C19_1 C20_1 C1_1 5.5(9) . . . . ?
 N24_1 C19_1 C20_1 C201_1 -177.4(5) . . . . ?
 C201_1 C202_1 C203_1 C204_1 -69.1(7) . . . . ?
 C202_1 C203_1 C204_1 C205_1 -175.3(5) . . . . ?
 C203_1 C204_1 C205_1 C206_1 178.1(6) . . . . ?
 C101_1 C10_1 C11_1 C12_1 2.1(8) . . . . ?
 C101_1 C10_1 C11_1 N23_1 178.2(5) . . . . ?
 C101_1 C102_1 C103_1 C104_1 68.2(7) . . . . ?
 C102_1 C103_1 C104_1 C105_1 175.5(5) . . . . ?
 C103_1 C104_1 C105_1 C106_1 178.4(6) . . . . ?
 C151_1 C15_1 C16_1 C17_1 -10.4(16) . . . . ?
 C151_1 C15_1 C16_1 N24_1 168.6(15) . . . . ?
 C151_1 C152_1 C153_1 C154_1 -4(2) . . . . ?
 C152_1 C151_1 C156_1 C155_1 -3(3) . . . . ?
 C152_1 C153_1 C154_1 C155_1 2.2(18) . . . . ?
 C153_1 C154_1 C155_1 C156_1 -1.1(19) . . . . ?
 C154_1 C155_1 C156_1 C151_1 1(2) . . . . ?
 C156_1 C151_1 C152_1 C153_1 4(3) . . . . ?
 C157_1 C15_1 C16_1 C17_1 -5.5(16) . . . . ?
 C157_1 C15_1 C16_1 N24_1 173.6(15) . . . . ?
 C157_1 C158_1 C159_1 C160_1 -5(3) . . . . ?
 C158_1 C157_1 C162_1 C161_1 0(4) . . . . ?
 C158_1 C159_1 C160_1 C161_1 2(2) . . . . ?
 C159_1 C160_1 C161_1 C162_1 1(2) . . . . ?
 C160_1 C161_1 C162_1 C157_1 -2(2) . . . . ?
 C162_1 C157_1 C158_1 C159_1 4(4) . . . . ?
 I1_1 C5_1 C6_1 C7_1 5.6(7) . . . . ?
 I1_1 C5_1 C6_1 N22_1 -174.0(4) . . . . ?
 C1_2 C2_2 C3_2 C4_2 0.8(7) . . . . ?
 C1_2 C20_2 C201_2 C202_2 -85.7(6) . . . . ?
 C2_2 C1_2 C20_2 C19_2 -176.8(5) . . . . ?
 C2_2 C1_2 C20_2 C201_2 -1.0(8) . . . . ?
 C2_2 C1_2 N21_2 C4_2 0.2(6) . . . . ?
 C2_2 C3_2 C4_2 C5_2 177.2(6) . . . . ?
 C2_2 C3_2 C4_2 N21_2 -0.7(7) . . . . ?
 C3_2 C4_2 C5_2 I1B -7.4(9) . . . . ?
 C3_2 C4_2 C5_2 C6_2 -176.2(6) . . . . ?
 C3_2 C4_2 C5_2 I1_2 7.0(8) . . . . ?
 C3_2 C4_2 N21_2 C1_2 0.3(6) . . . . ?
 C4_2 C5_2 C6_2 C7_2 174.4(6) . . . . ?
 C4_2 C5_2 C6_2 N22_2 -5.1(11) . . . . ?
 C5_2 C4_2 N21_2 C1_2 -177.7(6) . . . . ?
 C5_2 C6_2 C7_2 C8_2 177.6(6) . . . . ?
 C5_2 C6_2 N22_2 C9_2 -177.9(6) . . . . ?
 C6_2 C7_2 C8_2 C9_2 1.9(7) . . . . ?
 C7_2 C6_2 N22_2 C9_2 2.5(7) . . . . ?
 C7_2 C8_2 C9_2 C10_2 178.6(6) . . . . ?
 C7_2 C8_2 C9_2 N22_2 -0.4(7) . . . . ?
 C8_2 C9_2 C10_2 C11_2 -173.2(6) . . . . ?
 C8_2 C9_2 C10_2 C101_2 2.4(9) . . . . ?
 C8_2 C9_2 N22_2 C6_2 -1.3(7) . . . . ?
 C9_2 C10_2 C11_2 C12_2 173.8(6) . . . . ?
 C9_2 C10_2 C11_2 N23_2 -3.5(9) . . . . ?
 C9_2 C10_2 C101_2 C102_2 -90.2(6) . . . . ?
 C10_2 C9_2 N22_2 C6_2 179.7(6) . . . . ?
 C10_2 C11_2 C12_2 C13_2 -177.4(6) . . . . ?
 C10_2 C11_2 N23_2 C14_2 178.4(5) . . . . ?
 C10_2 C101_2 C102_2 C103_2 174.8(5) . . . . ?
 C11_2 C10_2 C101_2 C102_2 85.7(7) . . . . ?
 C11_2 C12_2 C13_2 C14_2 -1.3(7) . . . . ?
 C12_2 C11_2 N23_2 C14_2 0.7(6) . . . . ?
 C12_2 C13_2 C14_2 C15_2 -175.5(6) . . . . ?
 C12_2 C13_2 C14_2 N23_2 1.7(7) . . . . ?
 C13_2 C14_2 C15_2 C16_2 177.0(6) . . . . ?
 C13_2 C14_2 C15_2 C151_2 0.1(10) . . . . ?
 C13_2 C14_2 C15_2 C157_2 -6.9(9) . . . . ?
 C13_2 C14_2 N23_2 C11_2 -1.5(6) . . . . ?
 C14_2 C15_2 C16_2 C17_2 -173.8(5) . . . . ?
 C14_2 C15_2 C16_2 N24_2 8.6(9) . . . . ?
 C14_2 C15_2 C151_2 C152_2 125.5(12) . . . . ?
 C14_2 C15_2 C151_2 C156_2 -55.5(14) . . . . ?
 C14_2 C15_2 C157_2 C162_2 52.7(7) . . . . ?
 C14_2 C15_2 C157_2 C158_2 -130.1(5) . . . . ?
 C15_2 C14_2 N23_2 C11_2 175.7(5) . . . . ?
 C15_2 C16_2 C17_2 C18_2 -176.3(5) . . . . ?
 C15_2 C16_2 N24_2 C19_2 175.6(5) . . . . ?
 C15_2 C151_2 C152_2 C153_2 179.7(11) . . . . ?
 C15_2 C151_2 C156_2 C155_2 180.0(11) . . . . ?
 C15_2 C157_2 C158_2 C159_2 -177.2(7) . . . . ?
 C16_2 C15_2 C151_2 C152_2 -51.7(14) . . . . ?
 C16_2 C15_2 C151_2 C156_2 127.4(11) . . . . ?
 C16_2 C15_2 C157_2 C162_2 -130.9(6) . . . . ?
 C16_2 C15_2 C157_2 C158_2 46.2(8) . . . . ?
 C16_2 C17_2 C18_2 C19_2 -0.3(6) . . . . ?
 C17_2 C16_2 N24_2 C19_2 -2.3(6) . . . . ?
 C17_2 C18_2 C19_2 C20_2 178.7(5) . . . . ?
 C17_2 C18_2 C19_2 N24_2 -1.2(6) . . . . ?
 C18_2 C19_2 C20_2 C1_2 172.9(5) . . . . ?
 C18_2 C19_2 C20_2 C201_2 -2.9(8) . . . . ?
 C18_2 C19_2 N24_2 C16_2 2.1(6) . . . . ?
 C19_2 C20_2 C201_2 C202_2 90.5(6) . . . . ?
 C20_2 C1_2 C2_2 C3_2 177.1(5) . . . . ?
 C20_2 C1_2 N21_2 C4_2 -177.5(5) . . . . ?
 C20_2 C19_2 N24_2 C16_2 -177.7(5) . . . . ?
 C20_2 C201_2 C202_2 C203_2 -178.2(5) . . . . ?
 N21_2 C1_2 C2_2 C3_2 -0.6(6) . . . . ?
 N21_2 C1_2 C20_2 C19_2 0.6(9) . . . . ?
 N21_2 C1_2 C20_2 C201_2 176.4(5) . . . . ?
 N21_2 C4_2 C5_2 I1B 170.2(5) . . . . ?
 N21_2 C4_2 C5_2 C6_2 1.3(10) . . . . ?
 N21_2 C4_2 C5_2 I1_2 -175.4(4) . . . . ?
 N22_2 C6_2 C7_2 C8_2 -2.8(8) . . . . ?
 N22_2 C9_2 C10_2 C11_2 5.7(10) . . . . ?
 N22_2 C9_2 C10_2 C101_2 -178.8(5) . . . . ?
 N23_2 C11_2 C12_2 C13_2 0.4(7) . . . . ?
 N23_2 C14_2 C15_2 C16_2 0.3(9) . . . . ?
 N23_2 C14_2 C15_2 C151_2 -176.5(7) . . . . ?
 N23_2 C14_2 C15_2 C157_2 176.5(6) . . . . ?
 N24_2 C16_2 C17_2 C18_2 1.6(6) . . . . ?
 N24_2 C19_2 C20_2 C1_2 -7.3(9) . . . . ?
 N24_2 C19_2 C20_2 C201_2 176.9(5) . . . . ?
 C201_2 C202_2 C203_2 C204_2 68.6(7) . . . . ?
 C202_2 C203_2 C204_2 C205_2 175.2(5) . . . . ?
 C203_2 C204_2 C205_2 C206_2 -177.8(6) . . . . ?
 C101_2 C10_2 C11_2 C12_2 -1.8(8) . . . . ?
 C101_2 C10_2 C11_2 N23_2 -179.1(5) . . . . ?
 C101_2 C102_2 C103_2 C104_2 -62.5(7) . . . . ?
 C102_2 C103_2 C104_2 C105_2 -171.3(5) . . . . ?
 C103_2 C104_2 C105_2 C106_2 71.3(8) . . . . ?
 C151_2 C15_2 C16_2 C17_2 3.2(10) . . . . ?
 C151_2 C15_2 C16_2 N24_2 -174.4(7) . . . . ?
 C151_2 C152_2 C153_2 C154_2 0.9(19) . . . . ?
 C152_2 C151_2 C156_2 C155_2 -1(2) . . . . ?
 C152_2 C153_2 C154_2 C155_2 -2.0(19) . . . . ?
 C153_2 C154_2 C155_2 C156_2 1.7(19) . . . . ?
 C154_2 C155_2 C156_2 C151_2 -0.2(19) . . . . ?
 C156_2 C151_2 C152_2 C153_2 0.6(19) . . . . ?
 C162_2 C157_2 C158_2 C159_2 0.0 . . . . ?
 C157_2 C15_2 C16_2 C17_2 10.2(9) . . . . ?
 C157_2 C15_2 C16_2 N24_2 -167.4(6) . . . . ?
 C157_2 C162_2 C161_2 C160_2 0.0 . . . . ?
 C157_2 C158_2 C159_2 C160_2 0.0 . . . . ?
 C158_2 C159_2 C160_2 C161_2 0.0 . . . . ?
 C159_2 C160_2 C161_2 C162_2 0.0 . . . . ?
 C161_2 C162_2 C157_2 C15_2 177.2(8) . . . . ?
 C161_2 C162_2 C157_2 C158_2 0.0 . . . . ?
 I1_2 C5_2 C6_2 C7_2 -8.8(9) . . . . ?
 I1_2 C5_2 C6_2 N22_2 171.7(5) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT220_tcd662
;
PROBLEM: NonSolvent Resd 2  C   Ueq(max) / Ueq(min) Range        3.9 Ratio 
RESPONSE: This is due to the high disorder in the structure.
;
_vrf_PLAT222_tcd662
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.1 Ratio 
RESPONSE: This is due to the high disorder in the structure.
;
_vrf_PLAT342_tcd662
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00842 Ang.  
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT906_tcd662
;
PROBLEM: Large K Value in the Analysis of Variance ......     10.159 Check 
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT910_tcd662
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: The structure was collected to 99.7% completeness resulting in
missing reflections.
;
_vrf_PLAT911_tcd662
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         30 Report
RESPONSE: The structure was collected to 99.7% completeness resulting in
missing reflections.
;
_vrf_PLAT972_tcd662
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From I51_1          -1.54 eA-3  
RESPONSE: This is due to absorption artefacts.
;
