data_ms529
_audit_creation_date               2020-06-26
_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-di-p-tolyl-15,20-bis((trimethylsilyl)ethynyl)porphyrin
_chemical_formula_moiety           'C44 H42 N4 Si2'
_chemical_formula_sum              'C44 H42 N4 Si2'
_chemical_formula_weight           682.99
_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'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si' 'Si' 0.0817 0.0704 '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                     10.955(3)
_cell_length_b                     12.739(3)
_cell_length_c                     15.334(4)
_cell_angle_alpha                  82.457(5)
_cell_angle_beta                   74.585(5)
_cell_angle_gamma                  66.493(4)
_cell_volume                       1891.0(8)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      961
_cell_measurement_temperature      123(2)
_cell_measurement_theta_max        28.09
_cell_measurement_theta_min        3.81
_shelx_estimated_absorpt_T_max     0.962
_shelx_estimated_absorpt_T_min     0.938
_exptl_absorpt_coefficient_mu      0.130
_exptl_absorpt_correction_T_max    0.886
_exptl_absorpt_correction_T_min    0.600957
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2004/1 (Bruker,2004) was used for absorption correction. R(int) was 0.1283 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.6010. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              black
_exptl_crystal_colour_primary      black
_exptl_crystal_density_diffrn      1.200
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         prism
_exptl_crystal_F_000               724
_exptl_crystal_size_max            0.5
_exptl_crystal_size_mid            0.3
_exptl_crystal_size_min            0.3
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0626
_diffrn_reflns_av_unetI/netI       0.0940
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.989
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              17504
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.989
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.499
_diffrn_reflns_theta_min           1.744
_diffrn_ambient_temperature        123.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.989
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  6568
_reflns_number_total               8581
_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 v6.45A (Bruker, 2003)'
_computing_data_collection         'Bruker SMART'
_computing_data_reduction          'SAINT v6.45A (Bruker, 2003)'
_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      'Bruker SHELXTL'
_refine_diff_density_max           0.380
_refine_diff_density_min           -0.437
_refine_diff_density_rms           0.079
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.251
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       459
_refine_ls_number_reflns           8581
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.1507
_refine_ls_R_factor_gt             0.1176
_refine_ls_restrained_S_all        1.251
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0040P)²+5.5943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2190
_refine_ls_wR_factor_ref           0.2316
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H21(0.25) H22(0.75) H23(0.25) H24(0.75)
3.a 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), C52(H52), C53(H53), C55(H55), C56(H56),
  C102(H102), C103(H103), C105(H105), C106(H106)
3.b Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C107(H10A,H10B,H10C), C153(H15A,H15B,H15C), C154(H15D,
 H15E,H15F), C155(H15G,H15H,H15I), 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
 Si1 Si -0.37512(13) 0.44291(11) 0.26734(9) 0.0279(3) Uani 1 1 d . . . . .
 Si2 Si -0.09558(14) 0.28873(12) 0.93749(10) 0.0366(4) Uani 1 1 d . . . . .
 N21 N 0.2893(4) -0.0226(3) 0.5804(2) 0.0234(8) Uani 1 1 d . . . . .
 H21 H 0.268497 -0.008094 0.527341 0.028 Uiso 0.25 1 calc R . P A 1
 N22 N 0.4227(4) -0.1166(3) 0.4023(2) 0.0232(8) Uani 1 1 d . . . . .
 H22 H 0.337974 -0.075204 0.429496 0.028 Uiso 0.75 1 calc R . P B 2
 N23 N 0.1710(4) 0.0186(3) 0.3431(2) 0.0227(8) Uani 1 1 d . . . . .
 H23 H 0.194433 0.007910 0.395119 0.027 Uiso 0.25 1 calc R . P C 1
 N24 N 0.0374(4) 0.1175(3) 0.5209(2) 0.0226(8) Uani 1 1 d . . . . .
 H24 H 0.115813 0.063212 0.497197 0.027 Uiso 0.75 1 calc R . P D 2
 C1 C 0.2098(4) 0.0286(4) 0.6597(3) 0.0246(9) Uani 1 1 d . . . . .
 C2 C 0.2788(5) -0.0207(4) 0.7323(3) 0.0276(10) Uani 1 1 d . . . . .
 H2 H 0.245081 0.000552 0.793843 0.033 Uiso 1 1 calc R . . . .
 C3 C 0.3984(5) -0.1014(4) 0.6966(3) 0.0275(10) Uani 1 1 d . . . . .
 H3 H 0.465358 -0.150249 0.728048 0.033 Uiso 1 1 calc R . . . .
 C4 C 0.4075(4) -0.1008(4) 0.5999(3) 0.0234(9) Uani 1 1 d . . . . .
 C5 C 0.5212(4) -0.1700(3) 0.5382(3) 0.0227(9) Uani 1 1 d . . . . .
 C6 C 0.5284(4) -0.1699(3) 0.4442(3) 0.0217(9) Uani 1 1 d . . . . .
 C7 C 0.6478(4) -0.2242(4) 0.3763(3) 0.0254(9) Uani 1 1 d . . . . .
 H7 H 0.737273 -0.265992 0.385625 0.030 Uiso 1 1 calc R . . . .
 C8 C 0.6123(5) -0.2064(4) 0.2958(3) 0.0258(9) Uani 1 1 d . . . . .
 H8 H 0.672105 -0.234614 0.239255 0.031 Uiso 1 1 calc R . . . .
 C9 C 0.4691(4) -0.1374(4) 0.3109(3) 0.0239(9) Uani 1 1 d . . . . .
 C10 C 0.3891(4) -0.1025(4) 0.2479(3) 0.0238(9) Uani 1 1 d . . . . .
 C11 C 0.2510(4) -0.0318(3) 0.2633(3) 0.0224(9) Uani 1 1 d . . . . .
 C12 C 0.1724(5) 0.0056(4) 0.1942(3) 0.0283(10) Uani 1 1 d . . . . .
 H12 H 0.202981 -0.017580 0.133117 0.034 Uiso 1 1 calc R . . . .
 C13 C 0.0480(5) 0.0795(4) 0.2340(3) 0.0272(10) Uani 1 1 d . . . . .
 H13 H -0.026671 0.118811 0.206298 0.033 Uiso 1 1 calc R . . . .
 C14 C 0.0486(4) 0.0883(3) 0.3262(3) 0.0235(9) Uani 1 1 d . . . . .
 C15 C -0.0619(4) 0.1635(4) 0.3876(3) 0.0239(9) Uani 1 1 d . . . . .
 C16 C -0.0655(4) 0.1759(3) 0.4774(3) 0.0231(9) Uani 1 1 d . . . . .
 C17 C -0.1752(5) 0.2547(4) 0.5399(3) 0.0292(10) Uani 1 1 d . . . . .
 H17 H -0.260800 0.305761 0.528538 0.035 Uiso 1 1 calc R . . . .
 C18 C -0.1350(4) 0.2433(4) 0.6184(3) 0.0275(10) Uani 1 1 d . . . . .
 H18 H -0.187277 0.285504 0.671500 0.033 Uiso 1 1 calc R . . . .
 C19 C 0.0000(4) 0.1564(4) 0.6068(3) 0.0239(9) Uani 1 1 d . . . . .
 C20 C 0.0782(5) 0.1174(4) 0.6707(3) 0.0266(10) Uani 1 1 d . . . . .
 C51 C 0.6443(4) -0.2511(3) 0.5694(3) 0.0225(9) Uani 1 1 d . . . . .
 C52 C 0.7105(5) -0.2148(4) 0.6180(3) 0.0271(10) Uani 1 1 d . . . . .
 H52 H 0.678446 -0.136054 0.630789 0.033 Uiso 1 1 calc R . . . .
 C53 C 0.8230(5) -0.2931(4) 0.6476(3) 0.0309(10) Uani 1 1 d . . . . .
 H53 H 0.866833 -0.266775 0.680641 0.037 Uiso 1 1 calc R . . . .
 C54 C 0.8739(5) -0.4097(4) 0.6304(3) 0.0329(11) Uani 1 1 d . . . . .
 C55 C 0.8092(5) -0.4437(4) 0.5809(3) 0.0335(11) Uani 1 1 d . . . . .
 H55 H 0.843008 -0.522216 0.566827 0.040 Uiso 1 1 calc R . . . .
 C56 C 0.6963(5) -0.3672(4) 0.5507(3) 0.0277(10) Uani 1 1 d . . . . .
 H56 H 0.653884 -0.394067 0.517019 0.033 Uiso 1 1 calc R . . . .
 C57 C 0.9954(6) -0.4913(5) 0.6639(4) 0.0526(16) Uani 1 1 d . . . . .
 H57A H 1.007848 -0.570128 0.655181 0.079 Uiso 1 1 calc GR . . . .
 H57B H 0.980603 -0.479875 0.728469 0.079 Uiso 1 1 calc GR . . . .
 H57C H 1.077373 -0.477537 0.630159 0.079 Uiso 1 1 calc GR . . . .
 C101 C 0.4637(4) -0.1398(4) 0.1528(3) 0.0242(9) Uani 1 1 d . . . . .
 C102 C 0.5602(5) -0.0971(4) 0.1036(3) 0.0295(10) Uani 1 1 d . . . . .
 H102 H 0.579960 -0.044335 0.130380 0.035 Uiso 1 1 calc R . . . .
 C103 C 0.6283(5) -0.1301(4) 0.0158(3) 0.0362(11) Uani 1 1 d . . . . .
 H103 H 0.693353 -0.098838 -0.016952 0.043 Uiso 1 1 calc R . . . .
 C104 C 0.6040(5) -0.2076(4) -0.0251(3) 0.0341(11) Uani 1 1 d . . . . .
 C105 C 0.5078(5) -0.2507(5) 0.0231(3) 0.0382(12) Uani 1 1 d . . . . .
 H105 H 0.489550 -0.304062 -0.004033 0.046 Uiso 1 1 calc R . . . .
 C106 C 0.4367(5) -0.2165(4) 0.1115(3) 0.0332(11) Uani 1 1 d . . . . .
 H106 H 0.369587 -0.245902 0.143626 0.040 Uiso 1 1 calc R . . . .
 C107 C 0.6799(6) -0.2428(5) -0.1220(3) 0.0501(15) Uani 1 1 d . . . . .
 H10A H 0.673173 -0.174143 -0.160917 0.075 Uiso 1 1 calc GR . . . .
 H10B H 0.638955 -0.287161 -0.143550 0.075 Uiso 1 1 calc GR . . . .
 H10C H 0.776469 -0.289652 -0.123938 0.075 Uiso 1 1 calc GR . . . .
 C151 C -0.1744(4) 0.2449(4) 0.3522(3) 0.0251(9) Uani 1 1 d . . . . .
 C152 C -0.2627(5) 0.3186(4) 0.3209(3) 0.0297(10) Uani 1 1 d . . . . .
 C153 C -0.2623(6) 0.5039(5) 0.1830(4) 0.0422(13) Uani 1 1 d . . . . .
 H15A H -0.193772 0.444044 0.141948 0.063 Uiso 1 1 calc GR . . . .
 H15B H -0.216153 0.533507 0.214486 0.063 Uiso 1 1 calc GR . . . .
 H15C H -0.317638 0.566334 0.148232 0.063 Uiso 1 1 calc GR . . . .
 C154 C -0.4779(6) 0.4000(5) 0.2111(4) 0.0470(14) Uani 1 1 d . . . . .
 H15D H -0.416610 0.338980 0.168720 0.070 Uiso 1 1 calc GR . . . .
 H15E H -0.530980 0.466151 0.177929 0.070 Uiso 1 1 calc GR . . . .
 H15F H -0.540434 0.372084 0.256793 0.070 Uiso 1 1 calc GR . . . .
 C155 C -0.4884(5) 0.5504(4) 0.3550(4) 0.0436(13) Uani 1 1 d . . . . .
 H15G H -0.546106 0.517625 0.400491 0.065 Uiso 1 1 calc GR . . . .
 H15H H -0.546563 0.618723 0.326470 0.065 Uiso 1 1 calc GR . . . .
 H15I H -0.432217 0.571464 0.384138 0.065 Uiso 1 1 calc GR . . . .
 C201 C 0.0197(5) 0.1710(4) 0.7571(3) 0.0289(10) Uani 1 1 d . . . . .
 C202 C -0.0282(5) 0.2182(4) 0.8280(3) 0.0348(11) Uani 1 1 d . . . . .
 C203 C -0.2543(5) 0.4142(5) 0.9323(4) 0.0428(13) Uani 1 1 d . . . . .
 H20A H -0.235271 0.464800 0.881202 0.064 Uiso 1 1 calc GR . . . .
 H20B H -0.288014 0.455897 0.988707 0.064 Uiso 1 1 calc GR . . . .
 H20C H -0.323773 0.388584 0.924275 0.064 Uiso 1 1 calc GR . . . .
 C204 C -0.1319(8) 0.1846(6) 1.0270(4) 0.067(2) Uani 1 1 d . . . . .
 H20D H -0.046924 0.118400 1.028867 0.101 Uiso 1 1 calc GR . . . .
 H20E H -0.198265 0.159117 1.013600 0.101 Uiso 1 1 calc GR . . . .
 H20F H -0.169821 0.221314 1.085796 0.101 Uiso 1 1 calc GR . . . .
 C205 C 0.0330(7) 0.3355(7) 0.9575(5) 0.080(3) Uani 1 1 d . . . . .
 H20G H 0.047024 0.392930 0.911102 0.120 Uiso 1 1 calc GR . . . .
 H20H H 0.119676 0.269506 0.954697 0.120 Uiso 1 1 calc GR . . . .
 H20I H 0.000958 0.368910 1.017423 0.120 Uiso 1 1 calc GR . . . .


_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
 Si1 C152 1.827(5) . ?
 Si1 C153 1.859(6) . ?
 Si1 C154 1.856(5) . ?
 Si1 C155 1.861(5) . ?
 Si2 C202 1.839(5) . ?
 Si2 C203 1.846(5) . ?
 Si2 C204 1.859(7) . ?
 Si2 C205 1.839(7) . ?
 N21 H21 0.8800 . ?
 N21 C1 1.361(6) . ?
 N21 C4 1.363(5) . ?
 N22 H22 0.8800 . ?
 N22 C6 1.367(5) . ?
 N22 C9 1.380(5) . ?
 N23 H23 0.8800 . ?
 N23 C11 1.365(5) . ?
 N23 C14 1.352(5) . ?
 N24 H24 0.8800 . ?
 N24 C16 1.368(5) . ?
 N24 C19 1.368(5) . ?
 C1 C2 1.446(6) . ?
 C1 C20 1.417(6) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.329(6) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.459(6) . ?
 C4 C5 1.392(6) . ?
 C5 C6 1.421(6) . ?
 C5 C51 1.489(6) . ?
 C6 C7 1.421(6) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.355(6) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.431(6) . ?
 C9 C10 1.387(6) . ?
 C10 C11 1.391(6) . ?
 C10 C101 1.503(6) . ?
 C11 C12 1.455(6) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.343(6) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.434(6) . ?
 C14 C15 1.405(6) . ?
 C15 C16 1.394(6) . ?
 C15 C151 1.441(6) . ?
 C16 C17 1.431(6) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.360(6) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.432(6) . ?
 C19 C20 1.385(6) . ?
 C20 C201 1.438(6) . ?
 C51 C52 1.393(6) . ?
 C51 C56 1.395(6) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.385(6) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.396(7) . ?
 C54 C55 1.372(7) . ?
 C54 C57 1.496(6) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.385(6) . ?
 C56 H56 0.9500 . ?
 C57 H57A 0.9800 . ?
 C57 H57B 0.9800 . ?
 C57 H57C 0.9800 . ?
 C101 C102 1.383(6) . ?
 C101 C106 1.390(6) . ?
 C102 H102 0.9500 . ?
 C102 C103 1.381(7) . ?
 C103 H103 0.9500 . ?
 C103 C104 1.378(7) . ?
 C104 C105 1.378(7) . ?
 C104 C107 1.523(7) . ?
 C105 H105 0.9500 . ?
 C105 C106 1.400(7) . ?
 C106 H106 0.9500 . ?
 C107 H10A 0.9800 . ?
 C107 H10B 0.9800 . ?
 C107 H10C 0.9800 . ?
 C151 C152 1.205(6) . ?
 C153 H15A 0.9800 . ?
 C153 H15B 0.9800 . ?
 C153 H15C 0.9800 . ?
 C154 H15D 0.9800 . ?
 C154 H15E 0.9800 . ?
 C154 H15F 0.9800 . ?
 C155 H15G 0.9800 . ?
 C155 H15H 0.9800 . ?
 C155 H15I 0.9800 . ?
 C201 C202 1.197(6) . ?
 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
 C152 Si1 C153 106.6(2) . . ?
 C152 Si1 C154 110.6(2) . . ?
 C152 Si1 C155 108.9(2) . . ?
 C153 Si1 C155 109.3(3) . . ?
 C154 Si1 C153 110.6(3) . . ?
 C154 Si1 C155 110.8(3) . . ?
 C202 Si2 C203 108.5(2) . . ?
 C202 Si2 C204 108.4(3) . . ?
 C202 Si2 C205 108.6(3) . . ?
 C203 Si2 C204 110.4(3) . . ?
 C205 Si2 C203 109.8(3) . . ?
 C205 Si2 C204 111.2(4) . . ?
 C1 N21 H21 126.9 . . ?
 C1 N21 C4 106.2(4) . . ?
 C4 N21 H21 126.9 . . ?
 C6 N22 H22 125.2 . . ?
 C6 N22 C9 109.6(4) . . ?
 C9 N22 H22 125.2 . . ?
 C11 N23 H23 126.8 . . ?
 C14 N23 H23 126.8 . . ?
 C14 N23 C11 106.4(4) . . ?
 C16 N24 H24 125.1 . . ?
 C19 N24 H24 125.1 . . ?
 C19 N24 C16 109.7(3) . . ?
 N21 C1 C2 110.2(4) . . ?
 N21 C1 C20 125.6(4) . . ?
 C20 C1 C2 124.2(4) . . ?
 C1 C2 H2 126.5 . . ?
 C3 C2 C1 107.0(4) . . ?
 C3 C2 H2 126.5 . . ?
 C2 C3 H3 126.5 . . ?
 C2 C3 C4 107.0(4) . . ?
 C4 C3 H3 126.5 . . ?
 N21 C4 C3 109.5(4) . . ?
 N21 C4 C5 126.2(4) . . ?
 C5 C4 C3 124.3(4) . . ?
 C4 C5 C6 123.9(4) . . ?
 C4 C5 C51 120.2(4) . . ?
 C6 C5 C51 116.0(4) . . ?
 N22 C6 C5 126.5(4) . . ?
 N22 C6 C7 107.3(4) . . ?
 C7 C6 C5 126.2(4) . . ?
 C6 C7 H7 125.8 . . ?
 C8 C7 C6 108.3(4) . . ?
 C8 C7 H7 125.8 . . ?
 C7 C8 H8 126.0 . . ?
 C7 C8 C9 108.1(4) . . ?
 C9 C8 H8 126.0 . . ?
 N22 C9 C8 106.6(4) . . ?
 N22 C9 C10 125.9(4) . . ?
 C10 C9 C8 127.5(4) . . ?
 C9 C10 C11 126.5(4) . . ?
 C9 C10 C101 115.5(4) . . ?
 C11 C10 C101 117.9(4) . . ?
 N23 C11 C10 125.7(4) . . ?
 N23 C11 C12 109.7(4) . . ?
 C10 C11 C12 124.5(4) . . ?
 C11 C12 H12 126.9 . . ?
 C13 C12 C11 106.1(4) . . ?
 C13 C12 H12 126.9 . . ?
 C12 C13 H13 126.3 . . ?
 C12 C13 C14 107.4(4) . . ?
 C14 C13 H13 126.3 . . ?
 N23 C14 C13 110.4(4) . . ?
 N23 C14 C15 125.9(4) . . ?
 C15 C14 C13 123.7(4) . . ?
 C14 C15 C151 117.3(4) . . ?
 C16 C15 C14 125.7(4) . . ?
 C16 C15 C151 116.6(4) . . ?
 N24 C16 C15 126.1(4) . . ?
 N24 C16 C17 107.4(4) . . ?
 C15 C16 C17 126.4(4) . . ?
 C16 C17 H17 126.1 . . ?
 C18 C17 C16 107.7(4) . . ?
 C18 C17 H17 126.1 . . ?
 C17 C18 H18 126.0 . . ?
 C17 C18 C19 107.9(4) . . ?
 C19 C18 H18 126.0 . . ?
 N24 C19 C18 107.2(4) . . ?
 N24 C19 C20 126.1(4) . . ?
 C20 C19 C18 126.7(4) . . ?
 C1 C20 C201 116.7(4) . . ?
 C19 C20 C1 126.2(4) . . ?
 C19 C20 C201 117.1(4) . . ?
 C52 C51 C5 121.8(4) . . ?
 C52 C51 C56 117.9(4) . . ?
 C56 C51 C5 120.3(4) . . ?
 C51 C52 H52 119.9 . . ?
 C53 C52 C51 120.2(4) . . ?
 C53 C52 H52 119.9 . . ?
 C52 C53 H53 119.0 . . ?
 C52 C53 C54 122.0(4) . . ?
 C54 C53 H53 119.0 . . ?
 C53 C54 C57 120.2(5) . . ?
 C55 C54 C53 117.1(4) . . ?
 C55 C54 C57 122.7(5) . . ?
 C54 C55 H55 119.0 . . ?
 C54 C55 C56 122.1(4) . . ?
 C56 C55 H55 119.0 . . ?
 C51 C56 H56 119.6 . . ?
 C55 C56 C51 120.7(4) . . ?
 C55 C56 H56 119.6 . . ?
 C54 C57 H57A 109.5 . . ?
 C54 C57 H57B 109.5 . . ?
 C54 C57 H57C 109.5 . . ?
 H57A C57 H57B 109.5 . . ?
 H57A C57 H57C 109.5 . . ?
 H57B C57 H57C 109.5 . . ?
 C102 C101 C10 120.4(4) . . ?
 C102 C101 C106 118.3(4) . . ?
 C106 C101 C10 121.4(4) . . ?
 C101 C102 H102 119.6 . . ?
 C103 C102 C101 120.8(5) . . ?
 C103 C102 H102 119.6 . . ?
 C102 C103 H103 119.3 . . ?
 C104 C103 C102 121.4(5) . . ?
 C104 C103 H103 119.3 . . ?
 C103 C104 C107 120.7(5) . . ?
 C105 C104 C103 118.4(4) . . ?
 C105 C104 C107 120.9(5) . . ?
 C104 C105 H105 119.7 . . ?
 C104 C105 C106 120.7(5) . . ?
 C106 C105 H105 119.7 . . ?
 C101 C106 C105 120.5(5) . . ?
 C101 C106 H106 119.8 . . ?
 C105 C106 H106 119.8 . . ?
 C104 C107 H10A 109.5 . . ?
 C104 C107 H10B 109.5 . . ?
 C104 C107 H10C 109.5 . . ?
 H10A C107 H10B 109.5 . . ?
 H10A C107 H10C 109.5 . . ?
 H10B C107 H10C 109.5 . . ?
 C152 C151 C15 174.8(5) . . ?
 C151 C152 Si1 169.8(5) . . ?
 Si1 C153 H15A 109.5 . . ?
 Si1 C153 H15B 109.5 . . ?
 Si1 C153 H15C 109.5 . . ?
 H15A C153 H15B 109.5 . . ?
 H15A C153 H15C 109.5 . . ?
 H15B C153 H15C 109.5 . . ?
 Si1 C154 H15D 109.5 . . ?
 Si1 C154 H15E 109.5 . . ?
 Si1 C154 H15F 109.5 . . ?
 H15D C154 H15E 109.5 . . ?
 H15D C154 H15F 109.5 . . ?
 H15E C154 H15F 109.5 . . ?
 Si1 C155 H15G 109.5 . . ?
 Si1 C155 H15H 109.5 . . ?
 Si1 C155 H15I 109.5 . . ?
 H15G C155 H15H 109.5 . . ?
 H15G C155 H15I 109.5 . . ?
 H15H C155 H15I 109.5 . . ?
 C202 C201 C20 178.2(6) . . ?
 C201 C202 Si2 178.0(5) . . ?
 Si2 C203 H20A 109.5 . . ?
 Si2 C203 H20B 109.5 . . ?
 Si2 C203 H20C 109.5 . . ?
 H20A C203 H20B 109.5 . . ?
 H20A C203 H20C 109.5 . . ?
 H20B C203 H20C 109.5 . . ?
 Si2 C204 H20D 109.5 . . ?
 Si2 C204 H20E 109.5 . . ?
 Si2 C204 H20F 109.5 . . ?
 H20D C204 H20E 109.5 . . ?
 H20D C204 H20F 109.5 . . ?
 H20E C204 H20F 109.5 . . ?
 Si2 C205 H20G 109.5 . . ?
 Si2 C205 H20H 109.5 . . ?
 Si2 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
 N24 H24 N21 0.88 2.39 2.935(5) 120.6 . yes
 N24 H24 N23 0.88 2.37 2.911(5) 120.4 . 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 -0.4(5) . . . . ?
 N21 C1 C20 C19 9.5(8) . . . . ?
 N21 C1 C20 C201 -171.3(4) . . . . ?
 N21 C4 C5 C6 -1.3(7) . . . . ?
 N21 C4 C5 C51 179.4(4) . . . . ?
 N22 C6 C7 C8 -1.9(5) . . . . ?
 N22 C9 C10 C11 6.2(7) . . . . ?
 N22 C9 C10 C101 -177.9(4) . . . . ?
 N23 C11 C12 C13 1.3(5) . . . . ?
 N23 C14 C15 C16 -2.5(7) . . . . ?
 N23 C14 C15 C151 169.3(4) . . . . ?
 N24 C16 C17 C18 1.0(5) . . . . ?
 N24 C19 C20 C1 -1.4(8) . . . . ?
 N24 C19 C20 C201 179.4(4) . . . . ?
 C1 N21 C4 C3 2.5(5) . . . . ?
 C1 N21 C4 C5 -177.1(4) . . . . ?
 C1 C2 C3 C4 1.8(5) . . . . ?
 C2 C1 C20 C19 -170.4(4) . . . . ?
 C2 C1 C20 C201 8.8(7) . . . . ?
 C2 C3 C4 N21 -2.8(5) . . . . ?
 C2 C3 C4 C5 176.8(4) . . . . ?
 C3 C4 C5 C6 179.2(4) . . . . ?
 C3 C4 C5 C51 -0.1(7) . . . . ?
 C4 N21 C1 C2 -1.3(5) . . . . ?
 C4 N21 C1 C20 178.8(4) . . . . ?
 C4 C5 C6 N22 -9.8(7) . . . . ?
 C4 C5 C6 C7 169.3(4) . . . . ?
 C4 C5 C51 C52 -54.5(6) . . . . ?
 C4 C5 C51 C56 125.2(5) . . . . ?
 C5 C6 C7 C8 178.9(4) . . . . ?
 C5 C51 C52 C53 178.6(4) . . . . ?
 C5 C51 C56 C55 -178.8(4) . . . . ?
 C6 N22 C9 C8 -0.9(5) . . . . ?
 C6 N22 C9 C10 176.2(4) . . . . ?
 C6 C5 C51 C52 126.1(5) . . . . ?
 C6 C5 C51 C56 -54.2(6) . . . . ?
 C6 C7 C8 C9 1.3(5) . . . . ?
 C7 C8 C9 N22 -0.3(5) . . . . ?
 C7 C8 C9 C10 -177.3(4) . . . . ?
 C8 C9 C10 C11 -177.4(4) . . . . ?
 C8 C9 C10 C101 -1.4(7) . . . . ?
 C9 N22 C6 C5 -179.1(4) . . . . ?
 C9 N22 C6 C7 1.7(5) . . . . ?
 C9 C10 C11 N23 2.3(7) . . . . ?
 C9 C10 C11 C12 177.9(4) . . . . ?
 C9 C10 C101 C102 -67.0(5) . . . . ?
 C9 C10 C101 C106 113.9(5) . . . . ?
 C10 C11 C12 C13 -175.0(4) . . . . ?
 C10 C101 C102 C103 -179.4(4) . . . . ?
 C10 C101 C106 C105 -179.7(4) . . . . ?
 C11 N23 C14 C13 2.1(5) . . . . ?
 C11 N23 C14 C15 -175.1(4) . . . . ?
 C11 C10 C101 C102 109.3(5) . . . . ?
 C11 C10 C101 C106 -69.9(6) . . . . ?
 C11 C12 C13 C14 0.0(5) . . . . ?
 C12 C13 C14 N23 -1.3(5) . . . . ?
 C12 C13 C14 C15 175.9(4) . . . . ?
 C13 C14 C15 C16 -179.3(4) . . . . ?
 C13 C14 C15 C151 -7.5(7) . . . . ?
 C14 N23 C11 C10 174.1(4) . . . . ?
 C14 N23 C11 C12 -2.1(5) . . . . ?
 C14 C15 C16 N24 0.2(7) . . . . ?
 C14 C15 C16 C17 177.8(5) . . . . ?
 C15 C16 C17 C18 -176.9(4) . . . . ?
 C16 N24 C19 C18 0.7(5) . . . . ?
 C16 N24 C19 C20 180.0(4) . . . . ?
 C16 C17 C18 C19 -0.6(5) . . . . ?
 C17 C18 C19 N24 -0.1(5) . . . . ?
 C17 C18 C19 C20 -179.3(5) . . . . ?
 C18 C19 C20 C1 177.7(5) . . . . ?
 C18 C19 C20 C201 -1.5(7) . . . . ?
 C19 N24 C16 C15 176.8(4) . . . . ?
 C19 N24 C16 C17 -1.1(5) . . . . ?
 C20 C1 C2 C3 179.5(4) . . . . ?
 C51 C5 C6 N22 169.5(4) . . . . ?
 C51 C5 C6 C7 -11.4(6) . . . . ?
 C51 C52 C53 C54 0.0(7) . . . . ?
 C52 C51 C56 C55 0.9(7) . . . . ?
 C52 C53 C54 C55 1.3(7) . . . . ?
 C52 C53 C54 C57 -179.8(5) . . . . ?
 C53 C54 C55 C56 -1.5(7) . . . . ?
 C54 C55 C56 C51 0.5(8) . . . . ?
 C56 C51 C52 C53 -1.1(7) . . . . ?
 C57 C54 C55 C56 179.6(5) . . . . ?
 C101 C10 C11 N23 -173.6(4) . . . . ?
 C101 C10 C11 C12 2.1(6) . . . . ?
 C101 C102 C103 C104 -0.9(7) . . . . ?
 C102 C101 C106 C105 1.2(7) . . . . ?
 C102 C103 C104 C105 1.0(8) . . . . ?
 C102 C103 C104 C107 179.9(5) . . . . ?
 C103 C104 C105 C106 0.0(8) . . . . ?
 C104 C105 C106 C101 -1.0(8) . . . . ?
 C106 C101 C102 C103 -0.2(7) . . . . ?
 C107 C104 C105 C106 -178.9(5) . . . . ?
 C151 C15 C16 N24 -171.6(4) . . . . ?
 C151 C15 C16 C17 5.9(7) . . . . ?
 C153 Si1 C152 C151 24(2) . . . . ?
 C154 Si1 C152 C151 144(2) . . . . ?
 C155 Si1 C152 C151 -94(2) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_vrf_PLAT082_ms529
;
PROBLEM: High R1 Value ..................................       0.12 Report
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT220_ms529
;
PROBLEM: NonSolvent Resd 1  C   Ueq(max) / Ueq(min) Range        3.7 Ratio 
RESPONSE: This is due to disorder within the structure. However, there
is insufficient residual density to model this correctly.
;
_vrf_PLAT222_ms529
;
PROBLEM: NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        4.4 Ratio 
RESPONSE: This is due to disorder within the structure. However, there
is insufficient residual density to model this correctly.
;
_vrf_PLAT242_ms529
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si2 Check 
RESPONSE: This is due to disorder within the structure. However, there
is insufficient residual density to model this correctly.
;
_vrf_PLAT340_ms529
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00675 Ang.  
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT906_ms529
;
PROBLEM: Large K Value in the Analysis of Variance ......     31.885 Check 
RESPONSE: This is due to weak high angle data.
;
_vrf_PLAT911_ms529
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         56 Report
RESPONSE: The structure was collected to 99% which results in the missing
reflections.
;
