data_he014
_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
;
 5,10,15-Trihexyl-20-(2-trimethylsilyl-
ethynyl)porphyrin
;
_chemical_formula_moiety           'C43 H58 N4 Si'
_chemical_formula_sum              'C43 H58 N4 Si'
_chemical_formula_weight           659.02
_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' 0.0181 0.0091 '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'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.2541 0.3302 '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                     10.2392(4)
_cell_length_b                     11.2462(5)
_cell_length_c                     17.1716(7)
_cell_angle_alpha                  96.815(2)
_cell_angle_beta                   97.845(2)
_cell_angle_gamma                  90.696(2)
_cell_volume                       1944.19(14)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      8021
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        57.65
_cell_measurement_theta_min        5.24
_shelx_estimated_absorpt_T_max     0.970
_shelx_estimated_absorpt_T_min     0.706
_exptl_absorpt_coefficient_mu      0.778
_exptl_absorpt_correction_T_max    0.7513
_exptl_absorpt_correction_T_min    0.6179
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0950 before and 0.0448 after correction. The Ratio of minimum to maximum transmission is 0.8224. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              red
_exptl_crystal_colour_primary      red
_exptl_crystal_density_diffrn      1.126
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         plate
_exptl_crystal_F_000               716
_exptl_crystal_size_max            0.48
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.04
_exptl_special_details
;
 ? 
;
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0325
_diffrn_reflns_av_unetI/netI       0.0403
_diffrn_reflns_Laue_measured_fraction_full  0.990
_diffrn_reflns_Laue_measured_fraction_max  0.990
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              15036
_diffrn_reflns_point_group_measured_fraction_full  0.990
_diffrn_reflns_point_group_measured_fraction_max  0.990
_diffrn_reflns_theta_full          57.643
_diffrn_reflns_theta_max           57.643
_diffrn_reflns_theta_min           5.239
_diffrn_ambient_temperature        100.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.990
_diffrn_measured_fraction_theta_max  0.990
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4747
_reflns_number_total               5308
_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         'Bruker SAINT'
_computing_data_collection         'Bruker APEX2'
_computing_data_reduction          'Bruker SAINT'
_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      'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max           0.428
_refine_diff_density_min           -0.416
_refine_diff_density_rms           0.043
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.037
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       470
_refine_ls_number_reflns           5308
_refine_ls_number_restraints       33
_refine_ls_R_factor_all            0.0474
_refine_ls_R_factor_gt             0.0428
_refine_ls_restrained_S_all        1.035
_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)+(0.0567P)²+0.9742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1113
_refine_ls_wR_factor_ref           0.1154
_refine_special_details           
 'The TMS group was disordered over two positions using restraints SIMU and SADI.'
_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
 Si1-C1B \\sim Si1-C205 \\sim Si1-C204 \\sim Si1-C1C \\sim Si1-C203 \\sim
Si1-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1B \\sim C205 \\sim C204 \\sim C1C \\sim C1A \\sim C203: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(1)
 Sof(C203)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C204)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C205)=Sof(H20G)=Sof(H20H)=Sof(H20I)=FVAR(1)
 Fixed Sof: H21(0.5) H22(0.5) H23(0.5) H24(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H),
 C105(H10I,H10J), C151(H15A,H15B), C152(H15C,H15D), C153(H15E,H15F), C154(H15G,
 H15H), C155(H15I,H15J)
5.b Aromatic/amide H refined with riding coordinates:
 N21(H21), N22(H22), N23(H23), N24(H24), C2(H2), C3(H3), C7(H7), C8(H8),
 C12(H12), C13(H13), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C106(H10K,H10L,H10M), C156(H15K,H15L,H15M), C1A(H1AA,
 H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C203(H20A,H20B,H20C),
 C204(H20D,H20E,H20F), C205(H20G,H20H,H20I)
;
_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
 N21 N 0.15397(13) 0.59504(12) 1.05217(8) 0.0195(3) Uani 1 1 d . . . . .
 H21 H 0.102821 0.643074 1.025595 0.023 Uiso 0.5 1 calc R . P A 1
 N22 N 0.05580(13) 0.60595(12) 0.88751(8) 0.0189(3) Uani 1 1 d . . . . .
 H22 H 0.044454 0.647884 0.932598 0.023 Uiso 0.5 1 calc R . P B 2
 N23 N -0.09847(13) 0.81554(12) 0.93113(8) 0.0189(3) Uani 1 1 d . . . . .
 H23 H -0.047301 0.767549 0.957723 0.023 Uiso 0.5 1 calc R . P C 1
 N24 N 0.00611(13) 0.80963(12) 1.09566(8) 0.0196(3) Uani 1 1 d . . . . .
 H24 H 0.017561 0.767796 1.050565 0.024 Uiso 0.5 1 calc R . P D 2
 C1 C 0.18761(15) 0.60651(15) 1.13254(10) 0.0196(4) Uani 1 1 d . . . . .
 C2 C 0.27405(16) 0.51200(15) 1.15184(10) 0.0221(4) Uani 1 1 d . . . . .
 H2 H 0.313725 0.499490 1.203432 0.026 Uiso 1 1 calc R . . . .
 C3 C 0.28908(16) 0.44393(15) 1.08372(10) 0.0220(4) Uani 1 1 d . . . . .
 H3 H 0.340324 0.374274 1.078794 0.026 Uiso 1 1 calc R . . . .
 C4 C 0.21363(15) 0.49566(14) 1.01984(10) 0.0197(4) Uani 1 1 d . . . . .
 C5 C 0.20580(16) 0.45368(14) 0.93936(10) 0.0204(4) Uani 1 1 d . . . . .
 C6 C 0.13454(15) 0.50952(14) 0.87832(10) 0.0200(4) Uani 1 1 d . . . . .
 C7 C 0.13064(17) 0.46965(15) 0.79490(10) 0.0248(4) Uani 1 1 d . . . . .
 H7 H 0.178474 0.405789 0.772151 0.030 Uiso 1 1 calc R . . . .
 C8 C 0.04642(17) 0.54005(15) 0.75545(11) 0.0252(4) Uani 1 1 d . . . . .
 H8 H 0.023334 0.534551 0.699616 0.030 Uiso 1 1 calc R . . . .
 C9 C -0.00234(16) 0.62530(15) 0.81340(10) 0.0207(4) Uani 1 1 d . . . . .
 C10 C -0.09650(16) 0.71112(15) 0.79572(10) 0.0214(4) Uani 1 1 d . . . . .
 C11 C -0.13718(16) 0.80030(15) 0.85076(10) 0.0200(4) Uani 1 1 d . . . . .
 C12 C -0.22205(16) 0.89611(15) 0.83207(10) 0.0230(4) Uani 1 1 d . . . . .
 H12 H -0.265164 0.907201 0.780951 0.028 Uiso 1 1 calc R . . . .
 C13 C -0.23000(16) 0.96823(16) 0.90025(10) 0.0237(4) Uani 1 1 d . . . . .
 H13 H -0.278432 1.039605 0.905262 0.028 Uiso 1 1 calc R . . . .
 C14 C -0.15259(15) 0.91782(14) 0.96325(10) 0.0201(4) Uani 1 1 d . . . . .
 C15 C -0.13763(16) 0.96504(15) 1.04375(10) 0.0215(4) Uani 1 1 d . . . . .
 C16 C -0.06806(16) 0.90979(14) 1.10495(10) 0.0205(4) Uani 1 1 d . . . . .
 C17 C -0.06368(17) 0.94961(15) 1.18822(10) 0.0239(4) Uani 1 1 d . . . . .
 H17 H -0.107163 1.016538 1.210909 0.029 Uiso 1 1 calc R . . . .
 C18 C 0.01385(17) 0.87397(15) 1.22801(10) 0.0237(4) Uani 1 1 d . . . . .
 H18 H 0.034805 0.877325 1.283867 0.028 Uiso 1 1 calc R . . . .
 C19 C 0.05859(16) 0.78735(15) 1.16950(10) 0.0199(4) Uani 1 1 d . . . . .
 C20 C 0.14527(16) 0.69502(15) 1.18727(10) 0.0205(4) Uani 1 1 d . . . . .
 C51 C 0.27915(16) 0.34132(15) 0.91709(11) 0.0226(4) Uani 1 1 d . . . . .
 H51A H 0.233996 0.300083 0.866224 0.027 Uiso 1 1 calc R . . . .
 H51B H 0.274986 0.286744 0.957929 0.027 Uiso 1 1 calc R . . . .
 C52 C 0.42408(16) 0.36502(15) 0.90892(11) 0.0247(4) Uani 1 1 d . . . . .
 H52A H 0.428649 0.423778 0.870696 0.030 Uiso 1 1 calc R . . . .
 H52B H 0.470752 0.401201 0.960777 0.030 Uiso 1 1 calc R . . . .
 C53 C 0.49477(16) 0.25261(15) 0.88125(11) 0.0230(4) Uani 1 1 d . . . . .
 H53A H 0.590786 0.271046 0.888852 0.028 Uiso 1 1 calc R . . . .
 H53B H 0.479236 0.189952 0.915130 0.028 Uiso 1 1 calc R . . . .
 C54 C 0.45191(18) 0.20279(16) 0.79523(11) 0.0276(4) Uani 1 1 d . . . . .
 H54A H 0.357376 0.178505 0.788349 0.033 Uiso 1 1 calc R . . . .
 H54B H 0.461451 0.266996 0.761470 0.033 Uiso 1 1 calc R . . . .
 C55 C 0.53027(17) 0.09605(16) 0.76721(10) 0.0266(4) Uani 1 1 d . . . . .
 H55A H 0.624368 0.121115 0.772213 0.032 Uiso 1 1 calc R . . . .
 H55B H 0.523427 0.032975 0.802179 0.032 Uiso 1 1 calc R . . . .
 C56 C 0.4841(2) 0.0437(2) 0.68223(12) 0.0438(5) Uani 1 1 d . . . . .
 H56A H 0.536424 -0.026066 0.668305 0.066 Uiso 1 1 calc GR . . . .
 H56B H 0.495228 0.104214 0.646848 0.066 Uiso 1 1 calc GR . . . .
 H56C H 0.390801 0.019111 0.676617 0.066 Uiso 1 1 calc GR . . . .
 C101 C -0.15976(18) 0.70794(16) 0.71011(10) 0.0265(4) Uani 1 1 d . . . . .
 H10A H -0.164322 0.623868 0.684869 0.032 Uiso 1 1 calc R . . . .
 H10B H -0.251335 0.735463 0.709473 0.032 Uiso 1 1 calc R . . . .
 C102 C -0.08840(18) 0.78395(17) 0.66075(10) 0.0284(4) Uani 1 1 d . . . . .
 H10C H 0.001581 0.753806 0.658354 0.034 Uiso 1 1 calc R . . . .
 H10D H -0.079887 0.867559 0.686870 0.034 Uiso 1 1 calc R . . . .
 C103 C -0.16029(19) 0.78249(17) 0.57637(11) 0.0314(4) Uani 1 1 d . . . . .
 H10E H -0.169429 0.698635 0.550731 0.038 Uiso 1 1 calc R . . . .
 H10F H -0.250144 0.812765 0.579097 0.038 Uiso 1 1 calc R . . . .
 C104 C -0.0917(2) 0.85653(18) 0.52554(11) 0.0366(5) Uani 1 1 d . . . . .
 H10G H -0.002049 0.825922 0.522510 0.044 Uiso 1 1 calc R . . . .
 H10H H -0.082037 0.940285 0.551340 0.044 Uiso 1 1 calc R . . . .
 C105 C -0.1639(2) 0.85565(19) 0.44161(11) 0.0395(5) Uani 1 1 d . . . . .
 H10I H -0.256627 0.877131 0.444829 0.047 Uiso 1 1 calc R . . . .
 H10J H -0.123109 0.918296 0.416015 0.047 Uiso 1 1 calc R . . . .
 C106 C -0.1628(2) 0.7375(2) 0.38970(12) 0.0443(5) Uani 1 1 d . . . . .
 H10K H -0.211199 0.744411 0.337182 0.066 Uiso 1 1 calc GR . . . .
 H10L H -0.205099 0.674947 0.413660 0.066 Uiso 1 1 calc GR . . . .
 H10M H -0.071564 0.716338 0.384601 0.066 Uiso 1 1 calc GR . . . .
 C151 C -0.20381(17) 1.08181(15) 1.06487(11) 0.0246(4) Uani 1 1 d . . . . .
 H15A H -0.198471 1.133887 1.022731 0.030 Uiso 1 1 calc R . . . .
 H15B H -0.155947 1.123469 1.114832 0.030 Uiso 1 1 calc R . . . .
 C152 C -0.34797(17) 1.06279(16) 1.07472(12) 0.0302(4) Uani 1 1 d . . . . .
 H15C H -0.353486 1.005007 1.113464 0.036 Uiso 1 1 calc R . . . .
 H15D H -0.396946 1.027027 1.023398 0.036 Uiso 1 1 calc R . . . .
 C153 C -0.41420(18) 1.17804(17) 1.10264(11) 0.0298(4) Uani 1 1 d . . . . .
 H15E H -0.397032 1.239796 1.068444 0.036 Uiso 1 1 calc R . . . .
 H15F H -0.510724 1.162668 1.096030 0.036 Uiso 1 1 calc R . . . .
 C154 C -0.36722(18) 1.22689(16) 1.18860(11) 0.0288(4) Uani 1 1 d . . . . .
 H15G H -0.370829 1.161361 1.222054 0.035 Uiso 1 1 calc R . . . .
 H15H H -0.274138 1.255054 1.193554 0.035 Uiso 1 1 calc R . . . .
 C155 C -0.4488(2) 1.32889(17) 1.21887(12) 0.0340(5) Uani 1 1 d . . . . .
 H15I H -0.542502 1.301840 1.211511 0.041 Uiso 1 1 calc R . . . .
 H15J H -0.441725 1.395895 1.186993 0.041 Uiso 1 1 calc R . . . .
 C156 C -0.4064(3) 1.3739(2) 1.30538(14) 0.0590(7) Uani 1 1 d . . . . .
 H15K H -0.458041 1.443428 1.320721 0.089 Uiso 1 1 calc GR . . . .
 H15L H -0.312496 1.397058 1.313626 0.089 Uiso 1 1 calc GR . . . .
 H15M H -0.421190 1.310203 1.337803 0.089 Uiso 1 1 calc GR . . . .
 C201 C 0.19576(17) 0.69153(15) 1.26907(11) 0.0244(4) Uani 1 1 d . . . . .
 C202 C 0.24045(19) 0.69090(16) 1.33802(11) 0.0303(4) Uani 1 1 d . . . . .
 Si1 Si 0.30352(5) 0.69504(5) 1.44342(3) 0.03180(17) Uani 1 1 d D . . . .
 C1A C 0.298(7) 0.851(2) 1.491(4) 0.0448(12) Uani 0.20(4) 1 d D U P E 2
 H1AA H 0.210793 0.865042 1.507803 0.067 Uiso 0.20(4) 1 calc GR . P E 2
 H1AB H 0.313878 0.906887 1.453623 0.067 Uiso 0.20(4) 1 calc GR . P E 2
 H1AC H 0.365758 0.864226 1.537763 0.067 Uiso 0.20(4) 1 calc GR . P E 2
 C1B C 0.461(2) 0.619(3) 1.4536(18) 0.0463(19) Uani 0.20(4) 1 d D U P E 2
 H1BA H 0.506795 0.639247 1.507744 0.069 Uiso 0.20(4) 1 calc GR . P E 2
 H1BB H 0.516200 0.645926 1.416092 0.069 Uiso 0.20(4) 1 calc GR . P E 2
 H1BC H 0.445404 0.532547 1.442485 0.069 Uiso 0.20(4) 1 calc GR . P E 2
 C1C C 0.187(6) 0.599(5) 1.485(4) 0.051(2) Uani 0.20(4) 1 d D U P E 2
 H1CA H 0.155883 0.530937 1.445073 0.077 Uiso 0.20(4) 1 calc GR . P E 2
 H1CB H 0.111265 0.646251 1.497876 0.077 Uiso 0.20(4) 1 calc GR . P E 2
 H1CC H 0.231811 0.569788 1.532381 0.077 Uiso 0.20(4) 1 calc GR . P E 2
 C203 C 0.2943(16) 0.8504(6) 1.4911(9) 0.0449(7) Uani 0.80(4) 1 d D U P E 1
 H20A H 0.205437 0.879793 1.477363 0.067 Uiso 0.80(4) 1 calc GR . P E 1
 H20B H 0.358717 0.901738 1.472615 0.067 Uiso 0.80(4) 1 calc GR . P E 1
 H20C H 0.313950 0.852139 1.548753 0.067 Uiso 0.80(4) 1 calc GR . P E 1
 C204 C 0.2019(13) 0.5891(12) 1.4873(9) 0.0509(19) Uani 0.80(4) 1 d D U P E 1
 H20D H 0.228536 0.596455 1.544720 0.076 Uiso 0.80(4) 1 calc GR . P E 1
 H20E H 0.215017 0.506888 1.464160 0.076 Uiso 0.80(4) 1 calc GR . P E 1
 H20F H 0.108531 0.608059 1.476081 0.076 Uiso 0.80(4) 1 calc GR . P E 1
 C205 C 0.4821(7) 0.6560(12) 1.4547(4) 0.0460(15) Uani 0.80(4) 1 d D U P E 1
 H20G H 0.517925 0.664507 1.511005 0.069 Uiso 0.80(4) 1 calc GR . P E 1
 H20H H 0.530948 0.709914 1.427460 0.069 Uiso 0.80(4) 1 calc GR . P E 1
 H20I H 0.490648 0.573036 1.431371 0.069 Uiso 0.80(4) 1 calc GR . P E 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
 N21 H21 0.8800 . ?
 N21 C1 1.366(2) . ?
 N21 C4 1.376(2) . ?
 N22 H22 0.8800 . ?
 N22 C6 1.366(2) . ?
 N22 C9 1.372(2) . ?
 N23 H23 0.8800 . ?
 N23 C11 1.373(2) . ?
 N23 C14 1.372(2) . ?
 N24 H24 0.8800 . ?
 N24 C16 1.372(2) . ?
 N24 C19 1.361(2) . ?
 C1 C2 1.431(2) . ?
 C1 C20 1.401(2) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.348(3) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.439(2) . ?
 C4 C5 1.397(2) . ?
 C5 C6 1.409(2) . ?
 C5 C51 1.514(2) . ?
 C6 C7 1.444(2) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.347(3) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.442(2) . ?
 C9 C10 1.402(2) . ?
 C10 C11 1.402(2) . ?
 C10 C101 1.519(2) . ?
 C11 C12 1.431(2) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.356(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.429(2) . ?
 C14 C15 1.408(2) . ?
 C15 C16 1.400(2) . ?
 C15 C151 1.514(2) . ?
 C16 C17 1.441(2) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.352(3) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.440(2) . ?
 C19 C20 1.408(2) . ?
 C20 C201 1.434(2) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C52 1.533(2) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C53 1.524(2) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 C54 1.520(3) . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C55 1.519(2) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C56 1.517(3) . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C101 H10A 0.9900 . ?
 C101 H10B 0.9900 . ?
 C101 C102 1.520(3) . ?
 C102 H10C 0.9900 . ?
 C102 H10D 0.9900 . ?
 C102 C103 1.531(3) . ?
 C103 H10E 0.9900 . ?
 C103 H10F 0.9900 . ?
 C103 C104 1.508(3) . ?
 C104 H10G 0.9900 . ?
 C104 H10H 0.9900 . ?
 C104 C105 1.526(3) . ?
 C105 H10I 0.9900 . ?
 C105 H10J 0.9900 . ?
 C105 C106 1.511(3) . ?
 C106 H10K 0.9800 . ?
 C106 H10L 0.9800 . ?
 C106 H10M 0.9800 . ?
 C151 H15A 0.9900 . ?
 C151 H15B 0.9900 . ?
 C151 C152 1.524(2) . ?
 C152 H15C 0.9900 . ?
 C152 H15D 0.9900 . ?
 C152 C153 1.527(3) . ?
 C153 H15E 0.9900 . ?
 C153 H15F 0.9900 . ?
 C153 C154 1.523(3) . ?
 C154 H15G 0.9900 . ?
 C154 H15H 0.9900 . ?
 C154 C155 1.511(3) . ?
 C155 H15I 0.9900 . ?
 C155 H15J 0.9900 . ?
 C155 C156 1.514(3) . ?
 C156 H15K 0.9800 . ?
 C156 H15L 0.9800 . ?
 C156 H15M 0.9800 . ?
 C201 C202 1.211(3) . ?
 C202 Si1 1.8318(19) . ?
 Si1 C1A 1.854(15) . ?
 Si1 C1B 1.832(14) . ?
 Si1 C1C 1.863(15) . ?
 Si1 C203 1.849(4) . ?
 Si1 C204 1.862(5) . ?
 Si1 C205 1.875(4) . ?
 C1A H1AA 0.9800 . ?
 C1A H1AB 0.9800 . ?
 C1A H1AC 0.9800 . ?
 C1B H1BA 0.9800 . ?
 C1B H1BB 0.9800 . ?
 C1B H1BC 0.9800 . ?
 C1C H1CA 0.9800 . ?
 C1C H1CB 0.9800 . ?
 C1C H1CC 0.9800 . ?
 C203 H20A 0.9800 . ?
 C203 H20B 0.9800 . ?
 C203 H20C 0.9800 . ?
 C204 H20D 0.9800 . ?
 C204 H20E 0.9800 . ?
 C204 H20F 0.9800 . ?
 C205 H20G 0.9800 . ?
 C205 H20H 0.9800 . ?
 C205 H20I 0.9800 . ?

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
 C1 N21 H21 125.8 . . ?
 C1 N21 C4 108.41(14) . . ?
 C4 N21 H21 125.8 . . ?
 C6 N22 H22 126.4 . . ?
 C6 N22 C9 107.30(14) . . ?
 C9 N22 H22 126.4 . . ?
 C11 N23 H23 125.6 . . ?
 C14 N23 H23 125.6 . . ?
 C14 N23 C11 108.87(14) . . ?
 C16 N24 H24 126.6 . . ?
 C19 N24 H24 126.6 . . ?
 C19 N24 C16 106.90(14) . . ?
 N21 C1 C2 108.33(15) . . ?
 N21 C1 C20 126.29(15) . . ?
 C20 C1 C2 125.38(16) . . ?
 C1 C2 H2 126.1 . . ?
 C3 C2 C1 107.78(15) . . ?
 C3 C2 H2 126.1 . . ?
 C2 C3 H3 126.1 . . ?
 C2 C3 C4 107.75(15) . . ?
 C4 C3 H3 126.1 . . ?
 N21 C4 C3 107.71(14) . . ?
 N21 C4 C5 126.48(15) . . ?
 C5 C4 C3 125.79(16) . . ?
 C4 C5 C6 124.04(16) . . ?
 C4 C5 C51 117.49(15) . . ?
 C6 C5 C51 118.47(15) . . ?
 N22 C6 C5 126.45(15) . . ?
 N22 C6 C7 109.18(15) . . ?
 C5 C6 C7 124.35(16) . . ?
 C6 C7 H7 126.5 . . ?
 C8 C7 C6 107.09(15) . . ?
 C8 C7 H7 126.5 . . ?
 C7 C8 H8 126.2 . . ?
 C7 C8 C9 107.52(16) . . ?
 C9 C8 H8 126.2 . . ?
 N22 C9 C8 108.85(15) . . ?
 N22 C9 C10 126.39(15) . . ?
 C10 C9 C8 124.75(16) . . ?
 C9 C10 C101 117.71(15) . . ?
 C11 C10 C9 125.25(16) . . ?
 C11 C10 C101 117.05(15) . . ?
 N23 C11 C10 126.74(15) . . ?
 N23 C11 C12 107.63(15) . . ?
 C10 C11 C12 125.56(16) . . ?
 C11 C12 H12 126.1 . . ?
 C13 C12 C11 107.87(15) . . ?
 C13 C12 H12 126.1 . . ?
 C12 C13 H13 126.1 . . ?
 C12 C13 C14 107.85(16) . . ?
 C14 C13 H13 126.1 . . ?
 N23 C14 C13 107.76(14) . . ?
 N23 C14 C15 126.87(15) . . ?
 C15 C14 C13 125.36(16) . . ?
 C14 C15 C151 117.34(15) . . ?
 C16 C15 C14 124.20(16) . . ?
 C16 C15 C151 118.44(15) . . ?
 N24 C16 C15 125.82(15) . . ?
 N24 C16 C17 109.18(15) . . ?
 C15 C16 C17 125.00(16) . . ?
 C16 C17 H17 126.4 . . ?
 C18 C17 C16 107.22(16) . . ?
 C18 C17 H17 126.4 . . ?
 C17 C18 H18 126.6 . . ?
 C17 C18 C19 106.84(15) . . ?
 C19 C18 H18 126.6 . . ?
 N24 C19 C18 109.84(15) . . ?
 N24 C19 C20 125.88(15) . . ?
 C20 C19 C18 124.28(16) . . ?
 C1 C20 C19 126.16(16) . . ?
 C1 C20 C201 116.80(15) . . ?
 C19 C20 C201 117.04(15) . . ?
 C5 C51 H51A 108.8 . . ?
 C5 C51 H51B 108.8 . . ?
 C5 C51 C52 113.74(13) . . ?
 H51A C51 H51B 107.7 . . ?
 C52 C51 H51A 108.8 . . ?
 C52 C51 H51B 108.8 . . ?
 C51 C52 H52A 108.9 . . ?
 C51 C52 H52B 108.9 . . ?
 H52A C52 H52B 107.7 . . ?
 C53 C52 C51 113.43(13) . . ?
 C53 C52 H52A 108.9 . . ?
 C53 C52 H52B 108.9 . . ?
 C52 C53 H53A 108.7 . . ?
 C52 C53 H53B 108.7 . . ?
 H53A C53 H53B 107.6 . . ?
 C54 C53 C52 114.35(15) . . ?
 C54 C53 H53A 108.7 . . ?
 C54 C53 H53B 108.7 . . ?
 C53 C54 H54A 108.9 . . ?
 C53 C54 H54B 108.9 . . ?
 H54A C54 H54B 107.7 . . ?
 C55 C54 C53 113.50(15) . . ?
 C55 C54 H54A 108.9 . . ?
 C55 C54 H54B 108.9 . . ?
 C54 C55 H55A 108.9 . . ?
 C54 C55 H55B 108.9 . . ?
 H55A C55 H55B 107.7 . . ?
 C56 C55 C54 113.41(16) . . ?
 C56 C55 H55A 108.9 . . ?
 C56 C55 H55B 108.9 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C10 C101 H10A 108.6 . . ?
 C10 C101 H10B 108.6 . . ?
 H10A C101 H10B 107.6 . . ?
 C102 C101 C10 114.74(14) . . ?
 C102 C101 H10A 108.6 . . ?
 C102 C101 H10B 108.6 . . ?
 C101 C102 H10C 109.1 . . ?
 C101 C102 H10D 109.1 . . ?
 C101 C102 C103 112.45(15) . . ?
 H10C C102 H10D 107.8 . . ?
 C103 C102 H10C 109.1 . . ?
 C103 C102 H10D 109.1 . . ?
 C102 C103 H10E 108.8 . . ?
 C102 C103 H10F 108.8 . . ?
 H10E C103 H10F 107.7 . . ?
 C104 C103 C102 113.87(15) . . ?
 C104 C103 H10E 108.8 . . ?
 C104 C103 H10F 108.8 . . ?
 C103 C104 H10G 108.8 . . ?
 C103 C104 H10H 108.8 . . ?
 C103 C104 C105 113.83(16) . . ?
 H10G C104 H10H 107.7 . . ?
 C105 C104 H10G 108.8 . . ?
 C105 C104 H10H 108.8 . . ?
 C104 C105 H10I 108.6 . . ?
 C104 C105 H10J 108.6 . . ?
 H10I C105 H10J 107.6 . . ?
 C106 C105 C104 114.65(18) . . ?
 C106 C105 H10I 108.6 . . ?
 C106 C105 H10J 108.6 . . ?
 C105 C106 H10K 109.5 . . ?
 C105 C106 H10L 109.5 . . ?
 C105 C106 H10M 109.5 . . ?
 H10K C106 H10L 109.5 . . ?
 H10K C106 H10M 109.5 . . ?
 H10L C106 H10M 109.5 . . ?
 C15 C151 H15A 109.2 . . ?
 C15 C151 H15B 109.2 . . ?
 C15 C151 C152 112.27(14) . . ?
 H15A C151 H15B 107.9 . . ?
 C152 C151 H15A 109.2 . . ?
 C152 C151 H15B 109.2 . . ?
 C151 C152 H15C 108.9 . . ?
 C151 C152 H15D 108.9 . . ?
 C151 C152 C153 113.41(15) . . ?
 H15C C152 H15D 107.7 . . ?
 C153 C152 H15C 108.9 . . ?
 C153 C152 H15D 108.9 . . ?
 C152 C153 H15E 108.8 . . ?
 C152 C153 H15F 108.8 . . ?
 H15E C153 H15F 107.7 . . ?
 C154 C153 C152 113.77(16) . . ?
 C154 C153 H15E 108.8 . . ?
 C154 C153 H15F 108.8 . . ?
 C153 C154 H15G 109.0 . . ?
 C153 C154 H15H 109.0 . . ?
 H15G C154 H15H 107.8 . . ?
 C155 C154 C153 112.86(16) . . ?
 C155 C154 H15G 109.0 . . ?
 C155 C154 H15H 109.0 . . ?
 C154 C155 H15I 109.0 . . ?
 C154 C155 H15J 109.0 . . ?
 C154 C155 C156 113.01(18) . . ?
 H15I C155 H15J 107.8 . . ?
 C156 C155 H15I 109.0 . . ?
 C156 C155 H15J 109.0 . . ?
 C155 C156 H15K 109.5 . . ?
 C155 C156 H15L 109.5 . . ?
 C155 C156 H15M 109.5 . . ?
 H15K C156 H15L 109.5 . . ?
 H15K C156 H15M 109.5 . . ?
 H15L C156 H15M 109.5 . . ?
 C202 C201 C20 178.41(19) . . ?
 C201 C202 Si1 177.61(17) . . ?
 C202 Si1 C1A 109(2) . . ?
 C202 Si1 C1B 109.0(9) . . ?
 C202 Si1 C1C 106(2) . . ?
 C202 Si1 C203 108.3(5) . . ?
 C202 Si1 C204 108.6(5) . . ?
 C202 Si1 C205 109.3(2) . . ?
 C1A Si1 C1C 109(3) . . ?
 C1B Si1 C1A 118(2) . . ?
 C1B Si1 C1C 106(2) . . ?
 C203 Si1 C204 111.5(7) . . ?
 C203 Si1 C205 107.1(7) . . ?
 C204 Si1 C205 112.0(5) . . ?
 Si1 C1A H1AA 109.5 . . ?
 Si1 C1A H1AB 109.5 . . ?
 Si1 C1A H1AC 109.5 . . ?
 H1AA C1A H1AB 109.5 . . ?
 H1AA C1A H1AC 109.5 . . ?
 H1AB C1A H1AC 109.5 . . ?
 Si1 C1B H1BA 109.5 . . ?
 Si1 C1B H1BB 109.5 . . ?
 Si1 C1B H1BC 109.5 . . ?
 H1BA C1B H1BB 109.5 . . ?
 H1BA C1B H1BC 109.5 . . ?
 H1BB C1B H1BC 109.5 . . ?
 Si1 C1C H1CA 109.5 . . ?
 Si1 C1C H1CB 109.5 . . ?
 Si1 C1C H1CC 109.5 . . ?
 H1CA C1C H1CB 109.5 . . ?
 H1CA C1C H1CC 109.5 . . ?
 H1CB C1C H1CC 109.5 . . ?
 Si1 C203 H20A 109.5 . . ?
 Si1 C203 H20B 109.5 . . ?
 Si1 C203 H20C 109.5 . . ?
 H20A C203 H20B 109.5 . . ?
 H20A C203 H20C 109.5 . . ?
 H20B C203 H20C 109.5 . . ?
 Si1 C204 H20D 109.5 . . ?
 Si1 C204 H20E 109.5 . . ?
 Si1 C204 H20F 109.5 . . ?
 H20D C204 H20E 109.5 . . ?
 H20D C204 H20F 109.5 . . ?
 H20E C204 H20F 109.5 . . ?
 Si1 C205 H20G 109.5 . . ?
 Si1 C205 H20H 109.5 . . ?
 Si1 C205 H20I 109.5 . . ?
 H20G C205 H20H 109.5 . . ?
 H20G C205 H20I 109.5 . . ?
 H20H C205 H20I 109.5 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 N21 H21 N22 0.88 2.34 2.8860(19) 120.3 . yes
 N23 H23 N24 0.88 2.35 2.8902(19) 120.1 . yes

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
 N21 C1 C2 C3 -1.27(18) . . . . ?
 N21 C1 C20 C19 1.0(3) . . . . ?
 N21 C1 C20 C201 -178.53(14) . . . . ?
 N21 C4 C5 C6 0.6(3) . . . . ?
 N21 C4 C5 C51 -179.59(14) . . . . ?
 N22 C6 C7 C8 -1.99(18) . . . . ?
 N22 C9 C10 C11 7.0(3) . . . . ?
 N22 C9 C10 C101 -173.11(15) . . . . ?
 N23 C11 C12 C13 1.63(18) . . . . ?
 N23 C14 C15 C16 -3.1(3) . . . . ?
 N23 C14 C15 C151 178.18(14) . . . . ?
 N24 C16 C17 C18 0.58(19) . . . . ?
 N24 C19 C20 C1 -3.3(3) . . . . ?
 N24 C19 C20 C201 176.24(14) . . . . ?
 C1 N21 C4 C3 -0.60(16) . . . . ?
 C1 N21 C4 C5 -179.03(15) . . . . ?
 C1 C2 C3 C4 0.88(18) . . . . ?
 C2 C1 C20 C19 -178.84(15) . . . . ?
 C2 C1 C20 C201 1.6(2) . . . . ?
 C2 C3 C4 N21 -0.20(17) . . . . ?
 C2 C3 C4 C5 178.24(15) . . . . ?
 C3 C4 C5 C6 -177.58(15) . . . . ?
 C3 C4 C5 C51 2.3(2) . . . . ?
 C4 N21 C1 C2 1.13(17) . . . . ?
 C4 N21 C1 C20 -178.77(15) . . . . ?
 C4 C5 C6 N22 -5.0(3) . . . . ?
 C4 C5 C6 C7 177.20(15) . . . . ?
 C4 C5 C51 C52 -85.85(19) . . . . ?
 C5 C6 C7 C8 176.14(15) . . . . ?
 C5 C51 C52 C53 -176.22(15) . . . . ?
 C6 N22 C9 C8 -2.31(17) . . . . ?
 C6 N22 C9 C10 176.09(15) . . . . ?
 C6 C5 C51 C52 93.99(18) . . . . ?
 C6 C7 C8 C9 0.53(18) . . . . ?
 C7 C8 C9 N22 1.08(18) . . . . ?
 C7 C8 C9 C10 -177.35(16) . . . . ?
 C8 C9 C10 C11 -174.81(15) . . . . ?
 C8 C9 C10 C101 5.0(2) . . . . ?
 C9 N22 C6 C5 -175.44(15) . . . . ?
 C9 N22 C6 C7 2.64(17) . . . . ?
 C9 C10 C11 N23 -3.8(3) . . . . ?
 C9 C10 C11 C12 172.68(16) . . . . ?
 C9 C10 C101 C102 -90.38(19) . . . . ?
 C10 C11 C12 C13 -175.44(15) . . . . ?
 C10 C101 C102 C103 -177.03(15) . . . . ?
 C11 N23 C14 C13 0.70(17) . . . . ?
 C11 N23 C14 C15 179.71(15) . . . . ?
 C11 C10 C101 C102 89.49(19) . . . . ?
 C11 C12 C13 C14 -1.19(19) . . . . ?
 C12 C13 C14 N23 0.34(18) . . . . ?
 C12 C13 C14 C15 -178.69(15) . . . . ?
 C13 C14 C15 C16 175.72(15) . . . . ?
 C13 C14 C15 C151 -3.0(2) . . . . ?
 C14 N23 C11 C10 175.60(15) . . . . ?
 C14 N23 C11 C12 -1.42(17) . . . . ?
 C14 C15 C16 N24 7.0(3) . . . . ?
 C14 C15 C16 C17 -172.82(15) . . . . ?
 C14 C15 C151 C152 84.46(19) . . . . ?
 C15 C16 C17 C18 -179.58(16) . . . . ?
 C15 C151 C152 C153 175.28(15) . . . . ?
 C16 N24 C19 C18 1.58(17) . . . . ?
 C16 N24 C19 C20 -177.58(15) . . . . ?
 C16 C15 C151 C152 -94.31(19) . . . . ?
 C16 C17 C18 C19 0.37(18) . . . . ?
 C17 C18 C19 N24 -1.23(19) . . . . ?
 C17 C18 C19 C20 177.95(15) . . . . ?
 C18 C19 C20 C1 177.62(15) . . . . ?
 C18 C19 C20 C201 -2.8(2) . . . . ?
 C19 N24 C16 C15 178.83(15) . . . . ?
 C19 N24 C16 C17 -1.34(17) . . . . ?
 C20 C1 C2 C3 178.64(15) . . . . ?
 C51 C5 C6 N22 175.18(14) . . . . ?
 C51 C5 C6 C7 -2.6(2) . . . . ?
 C51 C52 C53 C54 70.9(2) . . . . ?
 C52 C53 C54 C55 175.91(14) . . . . ?
 C53 C54 C55 C56 177.93(16) . . . . ?
 C101 C10 C11 N23 176.31(15) . . . . ?
 C101 C10 C11 C12 -7.2(2) . . . . ?
 C101 C102 C103 C104 -179.66(16) . . . . ?
 C102 C103 C104 C105 -179.63(17) . . . . ?
 C103 C104 C105 C106 -69.7(2) . . . . ?
 C151 C15 C16 N24 -174.33(14) . . . . ?
 C151 C15 C16 C17 5.9(2) . . . . ?
 C151 C152 C153 C154 -71.3(2) . . . . ?
 C152 C153 C154 C155 -170.79(15) . . . . ?
 C153 C154 C155 C156 177.32(18) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT910_he014
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          6 Note  
RESPONSE: The structure was collected to 99% which results in the 
missing reflections.
;
_vrf_PLAT911_he014
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.548         48 Report
RESPONSE: The structure was collected to 99% which results in the 
missing reflections.
;
_vrf_THETM01_he014
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The structure was collected to a resolution of
0.91 angstrom which results in this alter.
;
