# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_zqc87m
_database_code_depnum_ccdc_archive 'CCDC 1866611'
_audit_update_record             
;
2018-09-09 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H96 B2 N4 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1055.42

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_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                   14.598(2)
_cell_length_b                   14.930(2)
_cell_length_c                   31.428(5)
_cell_angle_alpha                81.090(5)
_cell_angle_beta                 82.566(5)
_cell_angle_gamma                89.760(5)
_cell_volume                     6709.3(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9718
_cell_measurement_theta_min      2.3789
_cell_measurement_theta_max      26.3962
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296

_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            30958
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_full        27.72
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             30958
_reflns_number_gt                20179
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.1123
_refine_ls_wR_factor_gt          0.3441
_refine_ls_wR_factor_ref         0.3736
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         30958
_refine_ls_number_parameters     1684
_refine_ls_number_restraints     2734
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1699P)²+19.1759P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
B B 0.0013 0.0007 '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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1 0.9869(2) 0.2792(2) 0.39415(9) 0.0253(6) Uani d U P . 0.830(5) A 1
Si Si2 0.57883(14) 0.95918(13) 0.35791(9) 0.0372(6) Uani d U P D 0.830(5) A 1
C C22 0.6726(10) 0.7781(7) 0.3790(4) 0.0291(19) Uani d U P D 0.830(5) A 1
C C23 0.6348(5) 0.8502(5) 0.3706(3) 0.0342(16) Uani d U P D 0.830(5) A 1
C C24 0.6332(8) 1.0400(6) 0.3872(4) 0.056(2) Uani d U P D 0.830(5) A 1
H H24 0.626258 1.009128 0.418018 0.067 Uiso calc U P R 0.830(5) A 1
C C25 0.7388(9) 1.0512(12) 0.3742(7) 0.082(4) Uani d U P D 0.830(5) A 1
H H25A 0.751585 1.087797 0.345276 0.122 Uiso calc U P R 0.830(5) A 1
H H25B 0.766418 0.99141 0.37361 0.122 Uiso calc U P R 0.830(5) A 1
H H25C 0.765303 1.081581 0.395346 0.122 Uiso calc U P R 0.830(5) A 1
C C26 0.5793(11) 1.1271(8) 0.3889(6) 0.093(4) Uani d U P D 0.830(5) A 1
H H26A 0.606603 1.163767 0.407497 0.139 Uiso calc U P R 0.830(5) A 1
H H26B 0.514816 1.112244 0.400862 0.139 Uiso calc U P R 0.830(5) A 1
H H26C 0.581761 1.161376 0.359555 0.139 Uiso calc U P R 0.830(5) A 1
C C27 0.4524(6) 0.9409(6) 0.3772(3) 0.0526(18) Uani d U P D 0.830(5) A 1
H H27 0.422857 1.001637 0.373781 0.063 Uiso calc U P R 0.830(5) A 1
C C28 0.4068(6) 0.8827(7) 0.3491(4) 0.068(3) Uani d U P D 0.830(5) A 1
H H28A 0.423865 0.819137 0.356498 0.102 Uiso calc U P R 0.830(5) A 1
H H28B 0.428099 0.903997 0.31829 0.102 Uiso calc U P R 0.830(5) A 1
H H28C 0.33953 0.887836 0.35449 0.102 Uiso calc U P R 0.830(5) A 1
C C29 0.4377(8) 0.9012(9) 0.4266(4) 0.079(3) Uani d U P D 0.830(5) A 1
H H29A 0.371401 0.893066 0.436572 0.119 Uiso calc U P R 0.830(5) A 1
H H29B 0.464263 0.943132 0.442931 0.119 Uiso calc U P R 0.830(5) A 1
H H29C 0.46814 0.842522 0.431195 0.119 Uiso calc U P R 0.830(5) A 1
C C30 0.5967(6) 0.9904(6) 0.2959(3) 0.0496(19) Uani d U P D 0.830(5) A 1
H H30 0.560794 0.94404 0.284759 0.06 Uiso calc U P R 0.830(5) A 1
C C31 0.5558(9) 1.0816(8) 0.2800(4) 0.089(4) Uani d U P D 0.830(5) A 1
H H31A 0.583053 1.129057 0.292972 0.133 Uiso calc U P R 0.830(5) A 1
H H31B 0.488751 1.079224 0.288434 0.133 Uiso calc U P R 0.830(5) A 1
H H31C 0.56936 1.095355 0.248251 0.133 Uiso calc U P R 0.830(5) A 1
C C32 0.6960(7) 0.9859(7) 0.2740(3) 0.064(3) Uani d U P D 0.830(5) A 1
H H32A 0.695904 0.986251 0.242759 0.096 Uiso calc U P R 0.830(5) A 1
H H32B 0.724315 0.930109 0.286611 0.096 Uiso calc U P R 0.830(5) A 1
H H32C 0.731374 1.038496 0.278471 0.096 Uiso calc U P R 0.830(5) A 1
Si Si1A 0.9947(16) 0.2800(16) 0.3813(6) 0.041(3) Uani d U P . 0.170(5) A 2
Si Si2A 0.5470(7) 0.9467(6) 0.3873(4) 0.039(2) Uani d U P D 0.170(5) A 2
C C22A 0.664(5) 0.775(4) 0.387(2) 0.0291(19) Uani d U P D 0.170(5) A 2
C C23A 0.614(2) 0.8428(16) 0.3861(12) 0.030(4) Uani d U P D 0.170(5) A 2
C C24A 0.622(2) 1.037(2) 0.3998(14) 0.052(5) Uani d U P D 0.170(5) A 2
H H24A 0.640624 1.007765 0.428182 0.062 Uiso calc U P R 0.170(5) A 2
C C25A 0.564(4) 1.117(3) 0.414(2) 0.067(9) Uani d U P D 0.170(5) A 2
H H25D 0.509439 1.123581 0.398676 0.1 Uiso calc U P R 0.170(5) A 2
H H25E 0.601701 1.173043 0.406233 0.1 Uiso calc U P R 0.170(5) A 2
H H25F 0.545367 1.105326 0.445201 0.1 Uiso calc U P R 0.170(5) A 2
C C26A 0.715(3) 1.057(4) 0.373(3) 0.060(9) Uani d U P D 0.170(5) A 2
H H26D 0.709497 1.10534 0.34884 0.09 Uiso calc U P R 0.170(5) A 2
H H26E 0.737831 1.002006 0.361825 0.09 Uiso calc U P R 0.170(5) A 2
H H26F 0.758756 1.075778 0.391363 0.09 Uiso calc U P R 0.170(5) A 2
C C27A 0.4532(19) 0.924(3) 0.4354(9) 0.058(5) Uani d U P D 0.170(5) A 2
H H27A 0.454079 0.857368 0.446156 0.07 Uiso calc U P R 0.170(5) A 2
C C28A 0.475(3) 0.971(4) 0.4728(12) 0.074(10) Uani d U P D 0.170(5) A 2
H H28D 0.420801 1.003619 0.483652 0.111 Uiso calc U P R 0.170(5) A 2
H H28E 0.5266 1.014796 0.462358 0.111 Uiso calc U P R 0.170(5) A 2
H H28F 0.492994 0.926165 0.496275 0.111 Uiso calc U P R 0.170(5) A 2
C C29A 0.356(2) 0.944(4) 0.4209(17) 0.085(9) Uani d U P D 0.170(5) A 2
H H29D 0.348129 0.910632 0.396939 0.128 Uiso calc U P R 0.170(5) A 2
H H29E 0.308231 0.92392 0.445399 0.128 Uiso calc U P R 0.170(5) A 2
H H29F 0.350668 1.008877 0.411175 0.128 Uiso calc U P R 0.170(5) A 2
C C30A 0.491(2) 0.971(2) 0.3351(7) 0.051(4) Uani d U P D 0.170(5) A 2
H H30A 0.436992 0.928735 0.338862 0.061 Uiso calc U P R 0.170(5) A 2
C C31A 0.453(4) 1.068(3) 0.3280(16) 0.092(10) Uani d U P D 0.170(5) A 2
H H31D 0.413638 1.078523 0.354467 0.137 Uiso calc U P R 0.170(5) A 2
H H31E 0.503986 1.111741 0.321309 0.137 Uiso calc U P R 0.170(5) A 2
H H31F 0.415894 1.073875 0.30381 0.137 Uiso calc U P R 0.170(5) A 2
C C32A 0.552(4) 0.956(4) 0.2934(10) 0.081(9) Uani d U P D 0.170(5) A 2
H H32D 0.61103 0.930025 0.30063 0.121 Uiso calc U P R 0.170(5) A 2
H H32E 0.56353 1.013507 0.273859 0.121 Uiso calc U P R 0.170(5) A 2
H H32F 0.520509 0.913417 0.278927 0.121 Uiso calc U P R 0.170(5) A 2
B B1 0.8267(5) 0.6513(4) 0.2779(2) 0.0321(12) Uani d . . . 1.0 . .
B B2 0.8504(5) 0.6697(4) 0.2239(2) 0.0325(12) Uani d . . . 1.0 . .
B B3 0.3097(4) 0.1557(4) 0.27774(19) 0.0269(11) Uani d . . . 1.0 . .
B B4 0.3313(4) 0.1733(4) 0.22346(19) 0.0252(11) Uani d . . . 1.0 . .
C C1 0.8217(4) 0.5900(3) 0.35010(16) 0.0250(10) Uani d . . . 1.0 . .
C C2 0.8334(3) 0.5378(3) 0.38940(16) 0.0234(9) Uani d . . D 1.0 . .
C C3 0.7889(3) 0.5648(3) 0.42832(16) 0.0242(9) Uani d . . . 1.0 . .
C C4 0.7991(4) 0.5146(4) 0.46965(17) 0.0293(11) Uani d . . . 1.0 . .
H H4 0.836297 0.462171 0.471496 0.035 Uiso calc U . R 1.0 . .
C C5 0.7557(4) 0.5411(4) 0.50684(18) 0.0352(12) Uani d . . . 1.0 . .
H H5 0.763403 0.507309 0.534311 0.042 Uiso calc U . R 1.0 . .
C C6 0.6998(4) 0.6179(4) 0.50453(19) 0.0355(12) Uani d . . . 1.0 . .
H H6 0.669385 0.635563 0.530463 0.043 Uiso calc U . R 1.0 . .
C C7 0.6888(4) 0.6679(4) 0.46500(18) 0.0311(11) Uani d . . . 1.0 . .
H H7 0.650706 0.719702 0.463951 0.037 Uiso calc U . R 1.0 . .
C C8 0.7331(3) 0.6434(3) 0.42598(17) 0.0248(9) Uani d . . . 1.0 . .
C C9 0.7221(4) 0.6964(3) 0.38471(18) 0.0271(10) Uani d . . D 1.0 . .
C C10 0.7665(4) 0.6674(3) 0.34815(17) 0.0261(10) Uani d . . . 1.0 . .
C C11 0.8891(13) 0.4589(8) 0.3903(7) 0.025(2) Uani d U P D 0.830(5) A 1
C C12 0.9334(9) 0.3905(6) 0.3892(4) 0.029(2) Uani d U P D 0.830(5) A 1
C C13 0.9403(6) 0.2127(6) 0.3555(3) 0.0399(17) Uani d U P D 0.830(5) A 1
H H13 0.881017 0.184275 0.371208 0.048 Uiso calc U P R 0.830(5) A 1
C C14 0.9163(10) 0.2660(8) 0.3139(4) 0.057(3) Uani d U P D 0.830(5) A 1
H H14A 0.972931 0.290825 0.295849 0.086 Uiso calc U P R 0.830(5) A 1
H H14B 0.875599 0.315812 0.320567 0.086 Uiso calc U P R 0.830(5) A 1
H H14C 0.884593 0.22621 0.298304 0.086 Uiso calc U P R 0.830(5) A 1
C C15 1.0016(8) 0.1341(7) 0.3441(4) 0.062(3) Uani d U P D 0.830(5) A 1
H H15A 0.974069 0.10345 0.323302 0.094 Uiso calc U P R 0.830(5) A 1
H H15B 1.006768 0.090994 0.370514 0.094 Uiso calc U P R 0.830(5) A 1
H H15C 1.06315 0.157683 0.33115 0.094 Uiso calc U P R 0.830(5) A 1
C C16 0.9522(6) 0.2282(6) 0.4531(3) 0.0401(18) Uani d U P D 0.830(5) A 1
H H16 0.973631 0.271855 0.470976 0.048 Uiso calc U P R 0.830(5) A 1
C C17 0.9984(7) 0.1391(7) 0.4661(4) 0.060(3) Uani d U P D 0.830(5) A 1
H H17A 0.986614 0.121747 0.497739 0.09 Uiso calc U P R 0.830(5) A 1
H H17B 1.065097 0.145734 0.457013 0.09 Uiso calc U P R 0.830(5) A 1
H H17C 0.973296 0.092139 0.452086 0.09 Uiso calc U P R 0.830(5) A 1
C C18 0.8483(6) 0.2194(6) 0.4644(3) 0.040(2) Uani d U P D 0.830(5) A 1
H H18A 0.825007 0.172344 0.449825 0.06 Uiso calc U P R 0.830(5) A 1
H H18B 0.819998 0.277436 0.454692 0.06 Uiso calc U P R 0.830(5) A 1
H H18C 0.832594 0.202896 0.495874 0.06 Uiso calc U P R 0.830(5) A 1
C C19 1.1160(7) 0.2981(9) 0.3828(4) 0.0350(15) Uani d U P D 0.830(5) A 1
H H19 1.145212 0.237054 0.385507 0.042 Uiso calc U P R 0.830(5) A 1
C C20 1.1456(10) 0.3465(12) 0.3365(4) 0.047(3) Uani d U P D 0.830(5) A 1
H H20A 1.115842 0.405605 0.332379 0.071 Uiso calc U P R 0.830(5) A 1
H H20B 1.127106 0.309676 0.315705 0.071 Uiso calc U P R 0.830(5) A 1
H H20C 1.212893 0.355248 0.331727 0.071 Uiso calc U P R 0.830(5) A 1
C C21 1.1513(8) 0.3486(8) 0.4161(4) 0.044(2) Uani d U P D 0.830(5) A 1
H H21A 1.218023 0.359463 0.408675 0.065 Uiso calc U P R 0.830(5) A 1
H H21B 1.138621 0.312239 0.445038 0.065 Uiso calc U P R 0.830(5) A 1
H H21C 1.119914 0.406817 0.416051 0.065 Uiso calc U P R 0.830(5) A 1
C C11A 0.881(7) 0.454(4) 0.387(4) 0.025(2) Uani d U P D 0.170(5) A 2
C C12A 0.927(5) 0.387(3) 0.3840(19) 0.030(4) Uani d U P D 0.170(5) A 2
C C13A 0.955(3) 0.220(3) 0.3410(12) 0.048(5) Uani d U P D 0.170(5) A 2
H H13A 0.899134 0.183452 0.354944 0.057 Uiso calc U P R 0.170(5) A 2
C C14A 1.023(4) 0.157(3) 0.3207(17) 0.057(8) Uani d U P D 0.170(5) A 2
H H14D 0.989819 0.117614 0.305356 0.086 Uiso calc U P R 0.170(5) A 2
H H14E 1.052289 0.119732 0.343459 0.086 Uiso calc U P R 0.170(5) A 2
H H14F 1.07009 0.19271 0.300118 0.086 Uiso calc U P R 0.170(5) A 2
C C15A 0.927(5) 0.290(4) 0.305(2) 0.052(9) Uani d U P D 0.170(5) A 2
H H15D 0.883098 0.331843 0.317468 0.078 Uiso calc U P R 0.170(5) A 2
H H15E 0.98176 0.324307 0.289504 0.078 Uiso calc U P R 0.170(5) A 2
H H15F 0.897832 0.259688 0.284573 0.078 Uiso calc U P R 0.170(5) A 2
C C16A 0.939(3) 0.213(2) 0.4419(12) 0.045(5) Uani d U P D 0.170(5) A 2
H H16A 0.962682 0.242899 0.464577 0.054 Uiso calc U P R 0.170(5) A 2
C C17A 0.979(3) 0.118(3) 0.4446(17) 0.049(7) Uani d U P D 0.170(5) A 2
H H17D 0.940637 0.076684 0.467289 0.073 Uiso calc U P R 0.170(5) A 2
H H17E 1.041962 0.119519 0.451626 0.073 Uiso calc U P R 0.170(5) A 2
H H17F 0.978717 0.096758 0.416599 0.073 Uiso calc U P R 0.170(5) A 2
C C18A 0.835(3) 0.208(4) 0.451(2) 0.052(9) Uani d U P D 0.170(5) A 2
H H18D 0.809542 0.182745 0.427871 0.078 Uiso calc U P R 0.170(5) A 2
H H18E 0.810664 0.269186 0.452225 0.078 Uiso calc U P R 0.170(5) A 2
H H18F 0.815709 0.169304 0.478932 0.078 Uiso calc U P R 0.170(5) A 2
C C19A 1.112(3) 0.299(4) 0.3844(17) 0.041(5) Uani d U P D 0.170(5) A 2
H H19A 1.140356 0.238 0.384106 0.049 Uiso calc U P R 0.170(5) A 2
C C20A 1.161(6) 0.357(6) 0.3433(16) 0.043(9) Uani d U P D 0.170(5) A 2
H H20D 1.130004 0.414938 0.338196 0.064 Uiso calc U P R 0.170(5) A 2
H H20E 1.158453 0.324705 0.318429 0.064 Uiso calc U P R 0.170(5) A 2
H H20F 1.225549 0.366985 0.34684 0.064 Uiso calc U P R 0.170(5) A 2
C C21A 1.137(5) 0.328(4) 0.4259(15) 0.041(8) Uani d U P D 0.170(5) A 2
H H21D 1.202534 0.315905 0.428065 0.061 Uiso calc U P R 0.170(5) A 2
H H21E 1.099146 0.292854 0.450976 0.061 Uiso calc U P R 0.170(5) A 2
H H21F 1.125526 0.392459 0.425377 0.061 Uiso calc U P R 0.170(5) A 2
C C33 0.9172(4) 0.6659(3) 0.15388(17) 0.0269(10) Uani d . . . 1.0 . .
C C34 0.9708(4) 0.6492(3) 0.11679(17) 0.0254(10) Uani d . . . 1.0 . .
C C35 0.9430(3) 0.6870(3) 0.07565(16) 0.0233(9) Uani d . . . 1.0 . .
C C36 0.9947(4) 0.6709(4) 0.03638(18) 0.0304(11) Uani d . . . 1.0 . .
H H36 1.04846 0.634854 0.037109 0.037 Uiso calc U . R 1.0 . .
C C37 0.9674(4) 0.7072(4) -0.00295(18) 0.0331(11) Uani d . . . 1.0 . .
H H37 1.002091 0.695549 -0.029189 0.04 Uiso calc U . R 1.0 . .
C C38 0.8892(4) 0.7611(4) -0.00455(18) 0.0313(11) Uani d . . . 1.0 . .
H H38 0.87128 0.785934 -0.031881 0.038 Uiso calc U . R 1.0 . .
C C39 0.8381(3) 0.7783(3) 0.03273(17) 0.0253(10) Uani d . . . 1.0 . .
H H39 0.785475 0.815717 0.030959 0.03 Uiso calc U . R 1.0 . .
C C40 0.8622(3) 0.7415(3) 0.07397(16) 0.0225(9) Uani d . . . 1.0 . .
C C41 0.8070(3) 0.7569(3) 0.11299(16) 0.0226(9) Uani d . . . 1.0 . .
C C42 0.8353(3) 0.7189(3) 0.15185(16) 0.0243(9) Uani d . . . 1.0 . .
C C43 1.0512(4) 0.5942(3) 0.12073(17) 0.0276(10) Uani d . . . 1.0 . .
C C44 1.1175(4) 0.5473(4) 0.12608(19) 0.0312(11) Uani d . . . 1.0 . .
C C45 1.1711(5) 0.3644(4) 0.1700(3) 0.0487(15) Uani d . . . 1.0 . .
H H45 1.226004 0.326748 0.176296 0.058 Uiso calc U . R 1.0 . .
C C46 1.1134(6) 0.3102(5) 0.1473(3) 0.062(2) Uani d . . . 1.0 . .
H H46A 1.093314 0.253592 0.166435 0.093 Uiso calc U . R 1.0 . .
H H46B 1.149692 0.296271 0.120736 0.093 Uiso calc U . R 1.0 . .
H H46C 1.059111 0.345047 0.139839 0.093 Uiso calc U . R 1.0 . .
C C47 1.1196(7) 0.3782(7) 0.2139(3) 0.073(2) Uani d . . . 1.0 . .
H H47A 1.065761 0.416206 0.209384 0.11 Uiso calc U . R 1.0 . .
H H47B 1.160855 0.407945 0.229854 0.11 Uiso calc U . R 1.0 . .
H H47C 1.099091 0.319214 0.230719 0.11 Uiso calc U . R 1.0 . .
C C48 1.2952(5) 0.5362(5) 0.1656(2) 0.0464(15) Uani d . . . 1.0 . .
H H48 1.330347 0.582092 0.142903 0.056 Uiso calc U . R 1.0 . .
C C49 1.3681(5) 0.4750(6) 0.1855(3) 0.0566(19) Uani d . . . 1.0 . .
H H49A 1.412791 0.512112 0.196054 0.085 Uiso calc U . R 1.0 . .
H H49B 1.400111 0.442232 0.163364 0.085 Uiso calc U . R 1.0 . .
H H49C 1.337928 0.431376 0.20975 0.085 Uiso calc U . R 1.0 . .
C C50 1.2466(6) 0.5904(6) 0.1999(3) 0.059(2) Uani d . . . 1.0 . .
H H50A 1.215737 0.548239 0.224558 0.088 Uiso calc U . R 1.0 . .
H H50B 1.200687 0.630143 0.1869 0.088 Uiso calc U . R 1.0 . .
H H50C 1.292455 0.627076 0.209939 0.088 Uiso calc U . R 1.0 . .
C C51 1.2814(5) 0.4493(5) 0.0831(2) 0.0499(16) Uani d . . . 1.0 . .
H H51 1.311406 0.389386 0.090103 0.06 Uiso calc U . R 1.0 . .
C C52 1.3587(6) 0.5163(8) 0.0637(3) 0.078(3) Uani d . . . 1.0 . .
H H52A 1.383355 0.504025 0.034659 0.117 Uiso calc U . R 1.0 . .
H H52B 1.407928 0.510271 0.082295 0.117 Uiso calc U . R 1.0 . .
H H52C 1.334747 0.578052 0.061451 0.117 Uiso calc U . R 1.0 . .
C C53 1.2166(7) 0.4370(7) 0.0503(3) 0.067(2) Uani d . . . 1.0 . .
H H53A 1.179878 0.491694 0.04495 0.1 Uiso calc U . R 1.0 . .
H H53B 1.175327 0.384819 0.061808 0.1 Uiso calc U . R 1.0 . .
H H53C 1.252727 0.426485 0.02307 0.1 Uiso calc U . R 1.0 . .
C C54 0.7232(4) 0.8082(3) 0.11375(16) 0.0251(10) Uani d . . . 1.0 . .
C C55 0.6534(4) 0.8493(4) 0.11787(19) 0.0320(11) Uani d . . . 1.0 . .
C C56 0.4603(5) 0.8689(5) 0.0929(3) 0.0552(19) Uani d . . . 1.0 . .
H H56 0.496392 0.865528 0.063958 0.066 Uiso calc U . R 1.0 . .
C C57 0.4269(6) 0.7715(5) 0.1110(4) 0.072(3) Uani d . . . 1.0 . .
H H57A 0.387898 0.770638 0.138887 0.108 Uiso calc U . R 1.0 . .
H H57B 0.480327 0.732713 0.115163 0.108 Uiso calc U . R 1.0 . .
H H57C 0.391086 0.748928 0.090428 0.108 Uiso calc U . R 1.0 . .
C C58 0.3814(6) 0.9329(6) 0.0836(4) 0.079(3) Uani d . . . 1.0 . .
H H58A 0.343625 0.908081 0.064445 0.118 Uiso calc U . R 1.0 . .
H H58B 0.406667 0.992327 0.069415 0.118 Uiso calc U . R 1.0 . .
H H58C 0.343136 0.939363 0.11093 0.118 Uiso calc U . R 1.0 . .
C C59 0.5722(4) 1.0351(4) 0.1041(2) 0.0420(14) Uani d . . . 1.0 . .
H H59 0.51268 1.068373 0.106947 0.05 Uiso calc U . R 1.0 . .
C C60 0.6372(6) 1.0779(5) 0.1300(3) 0.062(2) Uani d . . . 1.0 . .
H H60A 0.69398 1.042741 0.130809 0.093 Uiso calc U . R 1.0 . .
H H60B 0.606855 1.077968 0.15968 0.093 Uiso calc U . R 1.0 . .
H H60C 0.652461 1.140342 0.116091 0.093 Uiso calc U . R 1.0 . .
C C61 0.6102(6) 1.0496(5) 0.0554(3) 0.0583(19) Uani d . . . 1.0 . .
H H61A 0.620993 1.114476 0.045038 0.087 Uiso calc U . R 1.0 . .
H H61B 0.565255 1.026123 0.039111 0.087 Uiso calc U . R 1.0 . .
H H61C 0.668447 1.017311 0.051181 0.087 Uiso calc U . R 1.0 . .
C C62 0.5118(6) 0.8986(5) 0.1865(3) 0.061(2) Uani d . . . 1.0 . .
H H62 0.560214 0.931304 0.198227 0.074 Uiso calc U . R 1.0 . .
C C63 0.4191(8) 0.9463(8) 0.1979(3) 0.105(5) Uani d . . . 1.0 . .
H H63A 0.368794 0.914525 0.188302 0.158 Uiso calc U . R 1.0 . .
H H63B 0.422997 1.009318 0.183214 0.158 Uiso calc U . R 1.0 . .
H H63C 0.407054 0.945191 0.229392 0.158 Uiso calc U . R 1.0 . .
C C64 0.5076(8) 0.8010(6) 0.2107(3) 0.084(3) Uani d . . . 1.0 . .
H H64A 0.501428 0.801858 0.242097 0.126 Uiso calc U . R 1.0 . .
H H64B 0.564374 0.769845 0.201778 0.126 Uiso calc U . R 1.0 . .
H H64C 0.454263 0.769018 0.203824 0.126 Uiso calc U . R 1.0 . .
C C65 0.2625(3) 0.0919(3) 0.34904(16) 0.0236(9) Uani d . . . 1.0 . .
C C66 0.2254(3) 0.0377(3) 0.38711(16) 0.0238(9) Uani d . . . 1.0 . .
C C67 0.2452(3) 0.0622(3) 0.42702(16) 0.0238(9) Uani d . . . 1.0 . .
C C68 0.2097(4) 0.0097(4) 0.46741(18) 0.0326(11) Uani d . . . 1.0 . .
H H68 0.172386 -0.042445 0.467715 0.039 Uiso calc U . R 1.0 . .
C C69 0.2282(5) 0.0329(4) 0.50559(19) 0.0396(13) Uani d . . . 1.0 . .
H H69 0.202416 -0.002036 0.532305 0.047 Uiso calc U . R 1.0 . .
C C70 0.2858(5) 0.1090(4) 0.5057(2) 0.0422(15) Uani d . . . 1.0 . .
H H70 0.300133 0.123852 0.532439 0.051 Uiso calc U . R 1.0 . .
C C71 0.3210(5) 0.1611(4) 0.46729(18) 0.0363(12) Uani d . . . 1.0 . .
H H71 0.359149 0.212276 0.467718 0.044 Uiso calc U . R 1.0 . .
C C72 0.3016(4) 0.1401(3) 0.42729(16) 0.0245(9) Uani d . . . 1.0 . .
C C73 0.3384(3) 0.1953(3) 0.38695(16) 0.0228(9) Uani d . . . 1.0 . .
C C74 0.3176(3) 0.1699(3) 0.34933(16) 0.0231(9) Uani d . . . 1.0 . .
C C75 0.1740(4) -0.0420(3) 0.38462(17) 0.0267(10) Uani d . . . 1.0 . .
C C76 0.1349(4) -0.1093(4) 0.37995(18) 0.0296(11) Uani d . . . 1.0 . .
C C77 0.1455(5) -0.2617(5) 0.3274(3) 0.0547(17) Uani d . . . 1.0 . .
H H77 0.20385 -0.289037 0.336613 0.066 Uiso calc U . R 1.0 . .
C C78 0.0909(7) -0.3396(7) 0.3142(4) 0.086(3) Uani d . . . 1.0 . .
H H78A 0.044975 -0.313908 0.295752 0.128 Uiso calc U . R 1.0 . .
H H78B 0.059492 -0.377008 0.340324 0.128 Uiso calc U . R 1.0 . .
H H78C 0.133614 -0.377044 0.298091 0.128 Uiso calc U . R 1.0 . .
C C79 0.1754(8) -0.1874(7) 0.2882(3) 0.079(3) Uani d . . . 1.0 . .
H H79A 0.217695 -0.213059 0.266535 0.119 Uiso calc U . R 1.0 . .
H H79B 0.206639 -0.137786 0.2979 0.119 Uiso calc U . R 1.0 . .
H H79C 0.120738 -0.164264 0.275192 0.119 Uiso calc U . R 1.0 . .
C C80 -0.0438(4) -0.2029(4) 0.3734(2) 0.0395(13) Uani d . . . 1.0 . .
H H80 -0.071595 -0.263578 0.37258 0.047 Uiso calc U . R 1.0 . .
C C81 -0.0647(5) -0.1401(5) 0.3330(3) 0.0513(16) Uani d . . . 1.0 . .
H H81A -0.131714 -0.133807 0.333737 0.077 Uiso calc U . R 1.0 . .
H H81B -0.039657 -0.165603 0.307048 0.077 Uiso calc U . R 1.0 . .
H H81C -0.03618 -0.080405 0.332092 0.077 Uiso calc U . R 1.0 . .
C C82 -0.0904(5) -0.1696(5) 0.4147(3) 0.0516(17) Uani d . . . 1.0 . .
H H82A -0.065191 -0.109741 0.416382 0.077 Uiso calc U . R 1.0 . .
H H82B -0.078518 -0.212456 0.440263 0.077 Uiso calc U . R 1.0 . .
H H82C -0.157117 -0.165544 0.413752 0.077 Uiso calc U . R 1.0 . .
C C83 0.1033(5) -0.2945(4) 0.4282(3) 0.0508(17) Uani d . . . 1.0 . .
H H83 0.078999 -0.261183 0.452427 0.061 Uiso calc U . R 1.0 . .
C C84 0.2064(5) -0.3092(6) 0.4314(3) 0.063(2) Uani d . . . 1.0 . .
H H84A 0.21421 -0.339303 0.460661 0.095 Uiso calc U . R 1.0 . .
H H84B 0.239038 -0.250426 0.425468 0.095 Uiso calc U . R 1.0 . .
H H84C 0.231939 -0.347134 0.410053 0.095 Uiso calc U . R 1.0 . .
C C85 0.0508(6) -0.3853(5) 0.4364(4) 0.079(3) Uani d . . . 1.0 . .
H H85A 0.070905 -0.41975 0.412783 0.118 Uiso calc U . R 1.0 . .
H H85B -0.015643 -0.374455 0.437557 0.118 Uiso calc U . R 1.0 . .
H H85C 0.063618 -0.41997 0.464048 0.118 Uiso calc U . R 1.0 . .
C C86 0.3927(4) 0.2755(3) 0.38407(16) 0.0254(10) Uani d . . . 1.0 . .
C C87 0.4387(4) 0.3444(4) 0.37663(18) 0.0284(10) Uani d . . . 1.0 . .
C C88 0.5874(6) 0.4278(6) 0.3072(3) 0.0611(19) Uani d . . . 1.0 . .
H H88 0.599145 0.489901 0.290084 0.073 Uiso calc U . R 1.0 . .
C C89 0.6816(7) 0.3910(11) 0.3129(4) 0.115(5) Uani d . . . 1.0 . .
H H89A 0.691743 0.33776 0.298272 0.173 Uiso calc U . R 1.0 . .
H H89B 0.686077 0.373693 0.34393 0.173 Uiso calc U . R 1.0 . .
H H89C 0.728626 0.437636 0.300236 0.173 Uiso calc U . R 1.0 . .
C C90 0.5388(7) 0.3764(8) 0.2785(3) 0.079(3) Uani d . . . 1.0 . .
H H90A 0.5763 0.379801 0.250079 0.119 Uiso calc U . R 1.0 . .
H H90B 0.478479 0.403342 0.274839 0.119 Uiso calc U . R 1.0 . .
H H90C 0.530259 0.312852 0.292088 0.119 Uiso calc U . R 1.0 . .
C C91 0.5837(5) 0.4600(5) 0.4034(2) 0.0521(17) Uani d . . . 1.0 . .
H H91 0.635591 0.502987 0.390066 0.063 Uiso calc U . R 1.0 . .
C C92 0.6259(8) 0.3752(6) 0.4230(4) 0.086(3) Uani d . . . 1.0 . .
H H92A 0.667874 0.389685 0.443012 0.128 Uiso calc U . R 1.0 . .
H H92B 0.660506 0.34654 0.400006 0.128 Uiso calc U . R 1.0 . .
H H92C 0.577109 0.333515 0.438958 0.128 Uiso calc U . R 1.0 . .
C C93 0.5264(8) 0.5044(10) 0.4388(4) 0.109(4) Uani d . . . 1.0 . .
H H93A 0.470787 0.467453 0.450294 0.164 Uiso calc U . R 1.0 . .
H H93B 0.508482 0.565222 0.42628 0.164 Uiso calc U . R 1.0 . .
H H93C 0.563342 0.508926 0.462265 0.164 Uiso calc U . R 1.0 . .
C C94 0.4351(7) 0.5449(6) 0.3468(5) 0.089(3) Uani d . . . 1.0 . .
H H94 0.397461 0.553713 0.374724 0.107 Uiso calc U . R 1.0 . .
C C95 0.4967(11) 0.6339(7) 0.3303(7) 0.152(8) Uani d . . . 1.0 . .
H H95A 0.546134 0.621871 0.307747 0.228 Uiso calc U . R 1.0 . .
H H95B 0.523962 0.651878 0.354681 0.228 Uiso calc U . R 1.0 . .
H H95C 0.458205 0.682904 0.318278 0.228 Uiso calc U . R 1.0 . .
C C96 0.3687(9) 0.5354(8) 0.3149(6) 0.122(5) Uani d . . . 1.0 . .
H H96A 0.331919 0.590433 0.310803 0.182 Uiso calc U . R 1.0 . .
H H96B 0.327578 0.483017 0.326087 0.182 Uiso calc U . R 1.0 . .
H H96C 0.403294 0.526674 0.287018 0.182 Uiso calc U . R 1.0 . .
C C97 0.3257(3) 0.1715(3) 0.15074(16) 0.0214(9) Uani d . . . 1.0 . .
C C98 0.3025(3) 0.1571(3) 0.11145(16) 0.0214(9) Uani d . . . 1.0 . .
C C99 0.3607(3) 0.1978(3) 0.07309(16) 0.0223(9) Uani d . . . 1.0 . .
C C100 0.3416(4) 0.1859(4) 0.03116(17) 0.0280(10) Uani d . . . 1.0 . .
H H100 0.291282 0.148017 0.028373 0.034 Uiso calc U . R 1.0 . .
C C101 0.3952(4) 0.2286(4) -0.00539(18) 0.0346(12) Uani d . . . 1.0 . .
H H101 0.380312 0.221932 -0.033288 0.042 Uiso calc U . R 1.0 . .
C C102 0.4720(4) 0.2819(5) -0.00182(19) 0.0382(13) Uani d . . . 1.0 . .
H H102 0.50883 0.310647 -0.027394 0.046 Uiso calc U . R 1.0 . .
C C103 0.4943(4) 0.2931(4) 0.03779(17) 0.0295(11) Uani d . . . 1.0 . .
H H103 0.546743 0.32922 0.039557 0.035 Uiso calc U . R 1.0 . .
C C104 0.4399(3) 0.2512(3) 0.07656(16) 0.0242(9) Uani d . . . 1.0 . .
C C105 0.4632(3) 0.2622(3) 0.11851(16) 0.0214(9) Uani d . . . 1.0 . .
C C106 0.4048(3) 0.2227(3) 0.15459(16) 0.0216(9) Uani d . . . 1.0 . .
C C107 0.2213(3) 0.1053(3) 0.11024(16) 0.0238(9) Uani d . . . 1.0 . .
C C108 0.1505(4) 0.0614(4) 0.11321(17) 0.0292(11) Uani d . . . 1.0 . .
C C109 -0.0226(11) 0.0016(10) 0.1754(4) 0.038(3) Uani d U P D 0.465(16) B 1
H H109 -0.061884 0.056676 0.17471 0.046 Uiso calc U P R 0.465(16) B 1
C C110 0.0443(14) -0.0007(16) 0.2096(6) 0.066(5) Uani d U P D 0.465(16) B 1
H H11A 0.008901 -0.006424 0.23859 0.099 Uiso calc U P R 0.465(16) B 1
H H11B 0.081299 0.055497 0.20384 0.099 Uiso calc U P R 0.465(16) B 1
H H11C 0.085196 -0.052609 0.208015 0.099 Uiso calc U P R 0.465(16) B 1
C C111 -0.0838(16) -0.0896(15) 0.1933(10) 0.052(6) Uani d U P D 0.465(16) B 1
H H11D -0.051387 -0.141643 0.183297 0.078 Uiso calc U P R 0.465(16) B 1
H H11E -0.143714 -0.083618 0.182218 0.078 Uiso calc U P R 0.465(16) B 1
H H11F -0.093592 -0.098808 0.225089 0.078 Uiso calc U P R 0.465(16) B 1
C C112 0.067(2) -0.1193(17) 0.1105(7) 0.035(3) Uani d U P D 0.465(16) B 1
H H112 0.006856 -0.152578 0.113467 0.042 Uiso calc U P R 0.465(16) B 1
C C113 0.115(2) -0.1207(19) 0.0640(7) 0.038(4) Uani d U P D 0.465(16) B 1
H H11G 0.17205 -0.084379 0.059092 0.056 Uiso calc U P R 0.465(16) B 1
H H11H 0.073462 -0.095232 0.043173 0.056 Uiso calc U P R 0.465(16) B 1
H H11I 0.129225 -0.183301 0.060105 0.056 Uiso calc U P R 0.465(16) B 1
C C114 0.1249(19) -0.1719(19) 0.1436(7) 0.046(5) Uani d U P D 0.465(16) B 1
H H11J 0.131408 -0.234786 0.138314 0.068 Uiso calc U P R 0.465(16) B 1
H H11K 0.093849 -0.171139 0.1731 0.068 Uiso calc U P R 0.465(16) B 1
H H11L 0.186256 -0.143319 0.140418 0.068 Uiso calc U P R 0.465(16) B 1
C C115 -0.0326(15) 0.0558(14) 0.0750(7) 0.032(3) Uani d U P D 0.465(16) B 1
H H115 0.004714 0.067777 0.045642 0.038 Uiso calc U P R 0.465(16) B 1
C C116 -0.1145(19) -0.0138(16) 0.0761(8) 0.041(5) Uani d U P D 0.465(16) B 1
H H11M -0.134985 -0.041182 0.106226 0.061 Uiso calc U P R 0.465(16) B 1
H H11N -0.093203 -0.061338 0.059076 0.061 Uiso calc U P R 0.465(16) B 1
H H11O -0.166081 0.01806 0.063712 0.061 Uiso calc U P R 0.465(16) B 1
C C117 -0.075(2) 0.1433(15) 0.0883(8) 0.038(4) Uani d U P D 0.465(16) B 1
H H11P -0.099063 0.179039 0.063396 0.057 Uiso calc U P R 0.465(16) B 1
H H11Q -0.027721 0.178888 0.098019 0.057 Uiso calc U P R 0.465(16) B 1
H H11R -0.125686 0.127906 0.112073 0.057 Uiso calc U P R 0.465(16) B 1
C C209 0.0056(11) -0.0283(10) 0.1802(5) 0.049(3) Uani d U P D 0.535(16) B 2
H H209 0.045286 -0.075571 0.194421 0.058 Uiso calc U P R 0.535(16) B 2
C C210 -0.0003(11) 0.0550(11) 0.2036(5) 0.059(4) Uani d U P D 0.535(16) B 2
H H21G -0.054956 0.090015 0.196809 0.088 Uiso calc U P R 0.535(16) B 2
H H21H 0.055285 0.093062 0.193859 0.088 Uiso calc U P R 0.535(16) B 2
H H21I -0.005023 0.035167 0.235022 0.088 Uiso calc U P R 0.535(16) B 2
C C211 -0.1018(12) -0.0631(13) 0.1874(8) 0.053(5) Uani d U P D 0.535(16) B 2
H H21J -0.126873 -0.066138 0.218092 0.079 Uiso calc U P R 0.535(16) B 2
H H21K -0.105183 -0.123394 0.17902 0.079 Uiso calc U P R 0.535(16) B 2
H H21L -0.137913 -0.020615 0.169502 0.079 Uiso calc U P R 0.535(16) B 2
C C212 0.0742(17) -0.1211(14) 0.1004(6) 0.035(3) Uani d U P D 0.535(16) B 2
H H212 0.015585 -0.156652 0.102071 0.042 Uiso calc U P R 0.535(16) B 2
C C213 0.119(2) -0.105(2) 0.0529(6) 0.045(5) Uani d U P D 0.535(16) B 2
H H21M 0.178183 -0.073554 0.050595 0.068 Uiso calc U P R 0.535(16) B 2
H H21N 0.07787 -0.06855 0.035057 0.068 Uiso calc U P R 0.535(16) B 2
H H21O 0.128572 -0.163844 0.042711 0.068 Uiso calc U P R 0.535(16) B 2
C C214 0.1376(16) -0.1780(16) 0.1292(6) 0.046(4) Uani d U P D 0.535(16) B 2
H H21P 0.158987 -0.230643 0.115692 0.07 Uiso calc U P R 0.535(16) B 2
H H21Q 0.10328 -0.198753 0.157903 0.07 Uiso calc U P R 0.535(16) B 2
H H21R 0.190944 -0.140968 0.132176 0.07 Uiso calc U P R 0.535(16) B 2
C C215 -0.0345(13) 0.0542(12) 0.0848(6) 0.033(3) Uani d U P D 0.535(16) B 2
H H215 0.00877 0.080399 0.058529 0.04 Uiso calc U P R 0.535(16) B 2
C C216 -0.1077(15) 0.0009(13) 0.0649(6) 0.035(4) Uani d U P D 0.535(16) B 2
H H21S -0.15953 -0.01938 0.087363 0.053 Uiso calc U P R 0.535(16) B 2
H H21T -0.078517 -0.051908 0.054079 0.053 Uiso calc U P R 0.535(16) B 2
H H21U -0.130463 0.040876 0.040857 0.053 Uiso calc U P R 0.535(16) B 2
C C217 -0.075(2) 0.1386(14) 0.1018(8) 0.049(5) Uani d U P D 0.535(16) B 2
H H21V -0.105072 0.175339 0.079265 0.073 Uiso calc U P R 0.535(16) B 2
H H21W -0.024552 0.174302 0.109385 0.073 Uiso calc U P R 0.535(16) B 2
H H21$ -0.11952 0.120298 0.127622 0.073 Uiso calc U P R 0.535(16) B 2
C C118 0.5438(3) 0.3115(3) 0.12334(16) 0.0243(10) Uani d . . . 1.0 . .
C C119 0.6130(4) 0.3503(3) 0.12834(17) 0.0272(10) Uani d . . . 1.0 . .
C C120 0.7624(4) 0.3603(4) 0.18485(19) 0.0350(12) Uani d . . . 1.0 . .
H H120 0.713995 0.376978 0.207716 0.042 Uiso calc U . R 1.0 . .
C C121 0.8532(5) 0.4047(5) 0.1914(2) 0.0519(18) Uani d . . . 1.0 . .
H H12A 0.866816 0.384244 0.221064 0.078 Uiso calc U . R 1.0 . .
H H12B 0.847233 0.470818 0.186736 0.078 Uiso calc U . R 1.0 . .
H H12C 0.903607 0.387477 0.170611 0.078 Uiso calc U . R 1.0 . .
C C122 0.7683(7) 0.2579(5) 0.1929(3) 0.062(2) Uani d . . . 1.0 . .
H H12D 0.8177 0.238543 0.172243 0.093 Uiso calc U . R 1.0 . .
H H12E 0.709295 0.231194 0.188979 0.093 Uiso calc U . R 1.0 . .
H H12F 0.781584 0.237784 0.222597 0.093 Uiso calc U . R 1.0 . .
C C123 0.8102(4) 0.3803(4) 0.08454(19) 0.0313(11) Uani d . . . 1.0 . .
H H123 0.845439 0.326656 0.096532 0.038 Uiso calc U . R 1.0 . .
C C124 0.8813(4) 0.4574(4) 0.0682(2) 0.0423(15) Uani d . . . 1.0 . .
H H12G 0.927394 0.438999 0.045798 0.063 Uiso calc U . R 1.0 . .
H H12H 0.912026 0.470913 0.092489 0.063 Uiso calc U . R 1.0 . .
H H12I 0.849896 0.511644 0.05593 0.063 Uiso calc U . R 1.0 . .
C C125 0.7662(4) 0.3528(4) 0.0470(2) 0.0394(13) Uani d . . . 1.0 . .
H H12J 0.736031 0.405272 0.032286 0.059 Uiso calc U . R 1.0 . .
H H12K 0.72019 0.304395 0.058251 0.059 Uiso calc U . R 1.0 . .
H H12L 0.813996 0.3309 0.026395 0.059 Uiso calc U . R 1.0 . .
C C126 0.7008(4) 0.5321(3) 0.12670(19) 0.0299(11) Uani d . . . 1.0 . .
H H126 0.761617 0.564431 0.124029 0.036 Uiso calc U . R 1.0 . .
C C127 0.6414(5) 0.5540(5) 0.1680(2) 0.0456(15) Uani d . . . 1.0 . .
H H12M 0.628093 0.618952 0.164374 0.068 Uiso calc U . R 1.0 . .
H H12N 0.675132 0.537958 0.19304 0.068 Uiso calc U . R 1.0 . .
H H12O 0.583313 0.5191 0.172774 0.068 Uiso calc U . R 1.0 . .
C C128 0.6549(5) 0.5683(4) 0.0864(2) 0.0451(15) Uani d . . . 1.0 . .
H H12P 0.594961 0.537692 0.088231 0.068 Uiso calc U . R 1.0 . .
H H12Q 0.694598 0.556554 0.060318 0.068 Uiso calc U . R 1.0 . .
H H12R 0.645873 0.633687 0.085004 0.068 Uiso calc U . R 1.0 . .
N N1 0.8576(3) 0.5794(3) 0.30845(14) 0.0289(9) Uani d . . . 1.0 . .
H H1 0.89396 0.535248 0.301591 0.035 Uiso calc U . R 1.0 . .
N N2 0.7689(3) 0.7049(3) 0.30468(15) 0.0314(10) Uani d . . . 1.0 . .
H H2 0.739631 0.754012 0.294967 0.038 Uiso calc U . R 1.0 . .
N N3 0.9256(3) 0.6377(3) 0.19729(15) 0.0302(9) Uani d . . . 1.0 . .
H H3 0.970899 0.604793 0.206946 0.036 Uiso calc U . R 1.0 . .
N N4 0.7949(3) 0.7202(3) 0.19384(14) 0.0269(9) Uani d . . . 1.0 . .
H H4A 0.743145 0.747581 0.20124 0.032 Uiso calc U . R 1.0 . .
N N5 0.2572(3) 0.0835(3) 0.30598(14) 0.0261(9) Uani d . . . 1.0 . .
H H5A 0.226529 0.040537 0.297308 0.031 Uiso calc U . R 1.0 . .
N N6 0.3450(3) 0.2084(3) 0.30649(13) 0.0245(8) Uani d . . . 1.0 . .
H H6A 0.379116 0.258058 0.298219 0.029 Uiso calc U . R 1.0 . .
N N7 0.2814(3) 0.1419(3) 0.19236(13) 0.0235(8) Uani d . . . 1.0 . .
H H7A 0.230319 0.108738 0.198607 0.028 Uiso calc U . R 1.0 . .
N N8 0.4091(3) 0.2236(3) 0.19817(13) 0.0239(8) Uani d . . . 1.0 . .
H H8 0.452443 0.250705 0.208799 0.029 Uiso calc U . R 1.0 . .
Si Si3 1.21797(10) 0.47566(10) 0.13650(5) 0.0304(3) Uani d . . . 1.0 . .
Si Si4 0.54487(11) 0.91315(10) 0.12581(6) 0.0351(4) Uani d . . . 1.0 . .
Si Si5 0.08298(11) -0.21954(10) 0.37600(6) 0.0335(4) Uani d . . . 1.0 . .
Si Si6 0.51265(12) 0.44635(11) 0.35943(6) 0.0369(4) Uani d . . . 1.0 . .
Si Si7 0.04190(11) -0.00594(10) 0.11950(5) 0.0315(3) Uani d . . . 1.0 . .
Si Si8 0.72392(9) 0.40705(9) 0.13084(5) 0.0244(3) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C12 . 1.826(8) ?
Si1 C13 . 1.875(8) ?
Si1 C19 . 1.887(10) ?
Si1 C16 . 1.894(8) ?
Si2 C23 . 1.830(7) ?
Si2 C24 . 1.863(8) ?
Si2 C27 . 1.873(9) ?
Si2 C30 . 1.917(9) ?
C22 C23 . 1.216(9) ?
C22 C9 . 1.413(8) ?
C24 C26 . 1.522(15) ?
C24 C25 . 1.546(16) ?
C27 C28 . 1.541(13) ?
C27 C29 . 1.561(15) ?
C30 C31 . 1.524(12) ?
C30 C32 . 1.528(12) ?
Si1A C19A . 1.76(5) ?
Si1A C13A . 1.81(4) ?
Si1A C12A . 1.88(3) ?
Si1A C16A . 2.08(4) ?
Si2A C23A . 1.834(15) ?
Si2A C24A . 1.860(17) ?
Si2A C27A . 1.891(19) ?
Si2A C30A . 1.910(18) ?
C22A C23A . 1.243(16) ?
C22A C9 . 1.450(14) ?
C24A C26A . 1.50(2) ?
C24A C25A . 1.55(2) ?
C27A C28A . 1.53(2) ?
C27A C29A . 1.56(2) ?
C30A C31A . 1.535(15) ?
C30A C32A . 1.537(15) ?
B1 N1 . 1.437(8) ?
B1 N2 . 1.442(8) ?
B1 B2 . 1.666(9) ?
B2 N3 . 1.420(8) ?
B2 N4 . 1.445(8) ?
B3 N6 . 1.431(7) ?
B3 N5 . 1.439(7) ?
B3 B4 . 1.674(8) ?
B4 N7 . 1.427(7) ?
B4 N8 . 1.440(7) ?
C1 N1 . 1.378(7) ?
C1 C2 . 1.385(7) ?
C1 C10 . 1.403(7) ?
C2 C3 . 1.423(7) ?
C2 C11 . 1.427(8) ?
C2 C11A . 1.436(16) ?
C3 C4 . 1.420(7) ?
C3 C8 . 1.425(7) ?
C4 C5 . 1.368(8) ?
C5 C6 . 1.403(9) ?
C6 C7 . 1.374(8) ?
C7 C8 . 1.409(7) ?
C8 C9 . 1.438(7) ?
C9 C10 . 1.374(7) ?
C10 N2 . 1.390(7) ?
C11 C12 . 1.209(8) ?
C13 C14 . 1.502(14) ?
C13 C15 . 1.531(12) ?
C16 C17 . 1.512(11) ?
C16 C18 . 1.515(10) ?
C19 C21 . 1.522(10) ?
C19 C20 . 1.531(11) ?
C11A C12A . 1.215(18) ?
C13A C14A . 1.51(2) ?
C13A C15A . 1.52(2) ?
C16A C18A . 1.51(2) ?
C16A C17A . 1.52(2) ?
C19A C21A . 1.519(19) ?
C19A C20A . 1.53(2) ?
C33 C34 . 1.374(8) ?
C33 N3 . 1.385(7) ?
C33 C42 . 1.433(7) ?
C34 C35 . 1.436(7) ?
C34 C43 . 1.437(7) ?
C35 C36 . 1.414(7) ?
C35 C40 . 1.433(7) ?
C36 C37 . 1.378(8) ?
C37 C38 . 1.395(8) ?
C38 C39 . 1.364(7) ?
C39 C40 . 1.415(7) ?
C40 C41 . 1.426(7) ?
C41 C42 . 1.377(7) ?
C41 C54 . 1.441(7) ?
C42 N4 . 1.377(6) ?
C43 C44 . 1.207(8) ?
C44 Si3 . 1.845(6) ?
C45 C46 . 1.487(11) ?
C45 C47 . 1.527(11) ?
C45 Si3 . 1.902(7) ?
C48 C49 . 1.531(10) ?
C48 C50 . 1.544(10) ?
C48 Si3 . 1.859(7) ?
C51 C52 . 1.512(11) ?
C51 C53 . 1.516(11) ?
C51 Si3 . 1.906(7) ?
C54 C55 . 1.190(8) ?
C55 Si4 . 1.855(6) ?
C56 C58 . 1.521(10) ?
C56 C57 . 1.535(11) ?
C56 Si4 . 1.891(8) ?
C59 C60 . 1.528(10) ?
C59 C61 . 1.540(10) ?
C59 Si4 . 1.869(6) ?
C62 C64 . 1.534(11) ?
C62 C63 . 1.552(10) ?
C62 Si4 . 1.885(8) ?
C65 C66 . 1.384(7) ?
C65 N5 . 1.390(7) ?
C65 C74 . 1.420(7) ?
C66 C67 . 1.424(7) ?
C66 C75 . 1.427(7) ?
C67 C68 . 1.421(7) ?
C67 C72 . 1.429(7) ?
C68 C69 . 1.359(8) ?
C69 C70 . 1.417(8) ?
C70 C71 . 1.371(8) ?
C71 C72 . 1.405(8) ?
C72 C73 . 1.442(7) ?
C73 C74 . 1.367(7) ?
C73 C86 . 1.423(7) ?
C74 N6 . 1.388(6) ?
C75 C76 . 1.196(7) ?
C76 Si5 . 1.843(5) ?
C77 C79 . 1.542(13) ?
C77 C78 . 1.550(10) ?
C77 Si5 . 1.871(7) ?
C80 C81 . 1.522(10) ?
C80 C82 . 1.536(10) ?
C80 Si5 . 1.876(6) ?
C83 C85 . 1.530(9) ?
C83 C84 . 1.535(10) ?
C83 Si5 . 1.893(7) ?
C86 C87 . 1.207(7) ?
C87 Si6 . 1.838(5) ?
C88 C89 . 1.501(14) ?
C88 C90 . 1.512(11) ?
C88 Si6 . 1.908(8) ?
C91 C92 . 1.488(13) ?
C91 C93 . 1.537(12) ?
C91 Si6 . 1.866(7) ?
C94 C96 . 1.504(15) ?
C94 C95 . 1.587(15) ?
C94 Si6 . 1.878(9) ?
C97 C98 . 1.370(7) ?
C97 N7 . 1.389(6) ?
C97 C106 . 1.416(7) ?
C98 C107 . 1.427(7) ?
C98 C99 . 1.434(7) ?
C99 C100 . 1.419(7) ?
C99 C104 . 1.432(7) ?
C100 C101 . 1.372(7) ?
C101 C102 . 1.404(8) ?
C102 C103 . 1.362(8) ?
C103 C104 . 1.423(7) ?
C104 C105 . 1.437(7) ?
C105 C106 . 1.381(6) ?
C105 C118 . 1.427(7) ?
C106 N8 . 1.381(6) ?
C107 C108 . 1.210(7) ?
C108 Si7 . 1.853(5) ?
C109 C110 . 1.538(16) ?
C109 C111 . 1.616(16) ?
C109 Si7 . 1.903(15) ?
C112 C113 . 1.537(17) ?
C112 C114 . 1.542(15) ?
C112 Si7 . 1.79(2) ?
C115 C117 . 1.537(15) ?
C115 C116 . 1.581(15) ?
C115 Si7 . 1.993(18) ?
C209 C210 . 1.537(15) ?
C209 C211 . 1.630(16) ?
C209 Si7 . 1.890(14) ?
C212 C213 . 1.533(16) ?
C212 C214 . 1.539(14) ?
C212 Si7 . 1.943(18) ?
C215 C217 . 1.529(14) ?
C215 C216 . 1.581(14) ?
C215 Si7 . 1.801(16) ?
C118 C119 . 1.206(7) ?
C119 Si8 . 1.847(5) ?
C120 C122 . 1.514(9) ?
C120 C121 . 1.537(8) ?
C120 Si8 . 1.887(6) ?
C123 C125 . 1.523(8) ?
C123 C124 . 1.535(7) ?
C123 Si8 . 1.888(5) ?
C126 C128 . 1.532(9) ?
C126 C127 . 1.543(8) ?
C126 Si8 . 1.883(5) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 Si1 C13 . . 108.4(4) ?
C12 Si1 C19 . . 107.5(5) ?
C13 Si1 C19 . . 113.3(4) ?
C12 Si1 C16 . . 104.1(4) ?
C13 Si1 C16 . . 112.7(4) ?
C19 Si1 C16 . . 110.2(5) ?
C23 Si2 C24 . . 106.5(4) ?
C23 Si2 C27 . . 107.1(4) ?
C24 Si2 C27 . . 112.4(5) ?
C23 Si2 C30 . . 106.5(4) ?
C24 Si2 C30 . . 114.6(5) ?
C27 Si2 C30 . . 109.2(4) ?
C23 C22 C9 . . 174.3(10) ?
C22 C23 Si2 . . 179.5(10) ?
C26 C24 C25 . . 116.2(10) ?
C26 C24 Si2 . . 112.9(8) ?
C25 C24 Si2 . . 113.5(9) ?
C28 C27 C29 . . 113.2(9) ?
C28 C27 Si2 . . 111.4(6) ?
C29 C27 Si2 . . 109.9(7) ?
C31 C30 C32 . . 109.7(8) ?
C31 C30 Si2 . . 113.0(7) ?
C32 C30 Si2 . . 115.8(6) ?
C19A Si1A C13A . . 123.(2) ?
C19A Si1A C12A . . 111.(2) ?
C13A Si1A C12A . . 109.(2) ?
C19A Si1A C16A . . 106.(2) ?
C13A Si1A C16A . . 107.(2) ?
C12A Si1A C16A . . 96.(2) ?
C23A Si2A C24A . . 108.6(14) ?
C23A Si2A C27A . . 107.2(15) ?
C24A Si2A C27A . . 105.5(14) ?
C23A Si2A C30A . . 108.5(13) ?
C24A Si2A C30A . . 117.5(15) ?
C27A Si2A C30A . . 109.1(13) ?
C23A C22A C9 . . 176.(6) ?
C22A C23A Si2A . . 176.(5) ?
C26A C24A C25A . . 119.(3) ?
C26A C24A Si2A . . 119.(3) ?
C25A C24A Si2A . . 111.(2) ?
C28A C27A C29A . . 115.(3) ?
C28A C27A Si2A . . 111.(2) ?
C29A C27A Si2A . . 111.(2) ?
C31A C30A C32A . . 108.6(16) ?
C31A C30A Si2A . . 112.(2) ?
C32A C30A Si2A . . 116.(2) ?
N1 B1 N2 . . 104.1(5) ?
N1 B1 B2 . . 128.9(5) ?
N2 B1 B2 . . 127.1(5) ?
N3 B2 N4 . . 104.8(5) ?
N3 B2 B1 . . 128.7(6) ?
N4 B2 B1 . . 126.4(6) ?
N6 B3 N5 . . 104.6(4) ?
N6 B3 B4 . . 126.3(5) ?
N5 B3 B4 . . 129.0(5) ?
N7 B4 N8 . . 105.0(4) ?
N7 B4 B3 . . 129.4(5) ?
N8 B4 B3 . . 125.5(5) ?
N1 C1 C2 . . 129.8(5) ?
N1 C1 C10 . . 108.8(4) ?
C2 C1 C10 . . 121.4(5) ?
C1 C2 C3 . . 118.5(4) ?
C1 C2 C11 . . 120.1(10) ?
C3 C2 C11 . . 121.4(10) ?
C1 C2 C11A . . 116.(5) ?
C3 C2 C11A . . 125.(5) ?
C4 C3 C2 . . 121.2(5) ?
C4 C3 C8 . . 119.1(5) ?
C2 C3 C8 . . 119.7(5) ?
C5 C4 C3 . . 120.6(5) ?
C4 C5 C6 . . 120.2(5) ?
C7 C6 C5 . . 120.4(5) ?
C6 C7 C8 . . 121.1(5) ?
C7 C8 C3 . . 118.5(5) ?
C7 C8 C9 . . 120.9(5) ?
C3 C8 C9 . . 120.7(5) ?
C10 C9 C22 . . 117.6(6) ?
C10 C9 C8 . . 117.3(5) ?
C22 C9 C8 . . 125.1(6) ?
C10 C9 C22A . . 128.(3) ?
C8 C9 C22A . . 115.(3) ?
C9 C10 N2 . . 129.8(5) ?
C9 C10 C1 . . 122.5(5) ?
N2 C10 C1 . . 107.7(5) ?
C12 C11 C2 . . 176.0(17) ?
C11 C12 Si1 . . 171.2(14) ?
C14 C13 C15 . . 108.1(8) ?
C14 C13 Si1 . . 116.5(8) ?
C15 C13 Si1 . . 113.8(6) ?
C17 C16 C18 . . 111.1(7) ?
C17 C16 Si1 . . 113.4(6) ?
C18 C16 Si1 . . 111.8(6) ?
C21 C19 C20 . . 111.2(8) ?
C21 C19 Si1 . . 111.5(7) ?
C20 C19 Si1 . . 111.6(9) ?
C12A C11A C2 . . 175.(10) ?
C11A C12A Si1A . . 178.(8) ?
C14A C13A C15A . . 108.(3) ?
C14A C13A Si1A . . 117.(3) ?
C15A C13A Si1A . . 108.(4) ?
C18A C16A C17A . . 111.(2) ?
C18A C16A Si1A . . 116.(3) ?
C17A C16A Si1A . . 105.(3) ?
C21A C19A C20A . . 113.(3) ?
C21A C19A Si1A . . 117.(4) ?
C20A C19A Si1A . . 112.(4) ?
C34 C33 N3 . . 131.0(5) ?
C34 C33 C42 . . 121.2(5) ?
N3 C33 C42 . . 107.8(5) ?
C33 C34 C35 . . 118.1(5) ?
C33 C34 C43 . . 118.9(5) ?
C35 C34 C43 . . 122.9(5) ?
C36 C35 C40 . . 119.2(5) ?
C36 C35 C34 . . 120.7(5) ?
C40 C35 C34 . . 120.2(5) ?
C37 C36 C35 . . 120.2(5) ?
C36 C37 C38 . . 120.5(5) ?
C39 C38 C37 . . 120.7(5) ?
C38 C39 C40 . . 121.1(5) ?
C39 C40 C41 . . 121.2(4) ?
C39 C40 C35 . . 118.2(4) ?
C41 C40 C35 . . 120.5(4) ?
C42 C41 C40 . . 117.7(5) ?
C42 C41 C54 . . 118.8(5) ?
C40 C41 C54 . . 123.5(4) ?
N4 C42 C41 . . 130.2(5) ?
N4 C42 C33 . . 107.5(4) ?
C41 C42 C33 . . 122.2(5) ?
C44 C43 C34 . . 177.0(6) ?
C43 C44 Si3 . . 177.8(5) ?
C46 C45 C47 . . 110.4(7) ?
C46 C45 Si3 . . 114.6(5) ?
C47 C45 Si3 . . 111.9(5) ?
C49 C48 C50 . . 109.8(6) ?
C49 C48 Si3 . . 113.1(5) ?
C50 C48 Si3 . . 116.0(5) ?
C52 C51 C53 . . 111.6(7) ?
C52 C51 Si3 . . 113.2(6) ?
C53 C51 Si3 . . 112.7(5) ?
C55 C54 C41 . . 174.8(6) ?
C54 C55 Si4 . . 178.5(5) ?
C58 C56 C57 . . 112.8(7) ?
C58 C56 Si4 . . 114.0(5) ?
C57 C56 Si4 . . 113.0(7) ?
C60 C59 C61 . . 110.7(6) ?
C60 C59 Si4 . . 113.0(5) ?
C61 C59 Si4 . . 112.0(5) ?
C64 C62 C63 . . 109.8(7) ?
C64 C62 Si4 . . 116.3(6) ?
C63 C62 Si4 . . 110.5(6) ?
C66 C65 N5 . . 130.4(5) ?
C66 C65 C74 . . 121.7(5) ?
N5 C65 C74 . . 107.9(4) ?
C65 C66 C67 . . 117.6(4) ?
C65 C66 C75 . . 119.1(5) ?
C67 C66 C75 . . 123.2(4) ?
C68 C67 C66 . . 120.8(5) ?
C68 C67 C72 . . 118.6(5) ?
C66 C67 C72 . . 120.6(4) ?
C69 C68 C67 . . 121.1(5) ?
C68 C69 C70 . . 120.2(5) ?
C71 C70 C69 . . 120.1(6) ?
C70 C71 C72 . . 121.1(5) ?
C71 C72 C67 . . 118.9(5) ?
C71 C72 C73 . . 120.9(5) ?
C67 C72 C73 . . 120.1(4) ?
C74 C73 C86 . . 118.3(4) ?
C74 C73 C72 . . 117.6(4) ?
C86 C73 C72 . . 124.1(5) ?
C73 C74 N6 . . 129.9(4) ?
C73 C74 C65 . . 122.3(4) ?
N6 C74 C65 . . 107.8(4) ?
C76 C75 C66 . . 175.4(6) ?
C75 C76 Si5 . . 174.3(5) ?
C79 C77 C78 . . 111.6(8) ?
C79 C77 Si5 . . 114.8(6) ?
C78 C77 Si5 . . 111.4(6) ?
C81 C80 C82 . . 110.7(6) ?
C81 C80 Si5 . . 113.6(5) ?
C82 C80 Si5 . . 110.5(5) ?
C85 C83 C84 . . 110.6(6) ?
C85 C83 Si5 . . 113.9(6) ?
C84 C83 Si5 . . 112.2(5) ?
C87 C86 C73 . . 172.6(6) ?
C86 C87 Si6 . . 173.8(5) ?
C89 C88 C90 . . 111.8(9) ?
C89 C88 Si6 . . 115.2(7) ?
C90 C88 Si6 . . 113.9(5) ?
C92 C91 C93 . . 110.3(9) ?
C92 C91 Si6 . . 115.0(5) ?
C93 C91 Si6 . . 110.0(7) ?
C96 C94 C95 . . 109.4(11) ?
C96 C94 Si6 . . 116.5(7) ?
C95 C94 Si6 . . 109.0(8) ?
C98 C97 N7 . . 129.6(4) ?
C98 C97 C106 . . 122.7(4) ?
N7 C97 C106 . . 107.7(4) ?
C97 C98 C107 . . 119.3(4) ?
C97 C98 C99 . . 117.6(4) ?
C107 C98 C99 . . 123.1(4) ?
C100 C99 C104 . . 118.7(4) ?
C100 C99 C98 . . 121.1(4) ?
C104 C99 C98 . . 120.2(4) ?
C101 C100 C99 . . 120.6(5) ?
C100 C101 C102 . . 120.4(5) ?
C103 C102 C101 . . 120.9(5) ?
C102 C103 C104 . . 120.6(5) ?
C103 C104 C99 . . 118.7(5) ?
C103 C104 C105 . . 121.0(4) ?
C99 C104 C105 . . 120.3(4) ?
C106 C105 C118 . . 120.5(4) ?
C106 C105 C104 . . 117.6(4) ?
C118 C105 C104 . . 121.9(4) ?
C105 C106 N8 . . 130.0(4) ?
C105 C106 C97 . . 121.6(4) ?
N8 C106 C97 . . 108.4(4) ?
C108 C107 C98 . . 174.1(5) ?
C107 C108 Si7 . . 178.3(5) ?
C110 C109 C111 . . 101.9(14) ?
C110 C109 Si7 . . 111.3(12) ?
C111 C109 Si7 . . 109.9(15) ?
C113 C112 C114 . . 110.1(14) ?
C113 C112 Si7 . . 111.1(18) ?
C114 C112 Si7 . . 114.0(17) ?
C117 C115 C116 . . 107.5(15) ?
C117 C115 Si7 . . 111.4(15) ?
C116 C115 Si7 . . 103.5(14) ?
C210 C209 C211 . . 102.0(12) ?
C210 C209 Si7 . . 116.3(11) ?
C211 C209 Si7 . . 106.5(13) ?
C213 C212 C214 . . 110.4(13) ?
C213 C212 Si7 . . 110.2(17) ?
C214 C212 Si7 . . 113.1(14) ?
C217 C215 C216 . . 112.7(13) ?
C217 C215 Si7 . . 112.6(14) ?
C216 C215 Si7 . . 120.6(14) ?
C119 C118 C105 . . 177.6(6) ?
C118 C119 Si8 . . 174.5(5) ?
C122 C120 C121 . . 111.0(6) ?
C122 C120 Si8 . . 113.7(4) ?
C121 C120 Si8 . . 112.0(4) ?
C125 C123 C124 . . 110.9(5) ?
C125 C123 Si8 . . 113.9(4) ?
C124 C123 Si8 . . 112.1(4) ?
C128 C126 C127 . . 110.1(5) ?
C128 C126 Si8 . . 112.0(4) ?
C127 C126 Si8 . . 111.3(4) ?
C1 N1 B1 . . 109.8(5) ?
C10 N2 B1 . . 109.7(5) ?
C33 N3 B2 . . 110.1(5) ?
C42 N4 B2 . . 109.8(5) ?
C65 N5 B3 . . 109.6(4) ?
C74 N6 B3 . . 110.1(4) ?
C97 N7 B4 . . 109.7(4) ?
C106 N8 B4 . . 109.2(4) ?
C44 Si3 C48 . . 108.7(3) ?
C44 Si3 C45 . . 107.0(3) ?
C48 Si3 C45 . . 112.2(3) ?
C44 Si3 C51 . . 110.0(3) ?
C48 Si3 C51 . . 111.1(3) ?
C45 Si3 C51 . . 107.8(3) ?
C55 Si4 C59 . . 107.5(3) ?
C55 Si4 C62 . . 104.9(3) ?
C59 Si4 C62 . . 109.8(3) ?
C55 Si4 C56 . . 107.6(3) ?
C59 Si4 C56 . . 109.3(3) ?
C62 Si4 C56 . . 117.2(4) ?
C76 Si5 C77 . . 108.0(3) ?
C76 Si5 C80 . . 108.0(3) ?
C77 Si5 C80 . . 113.7(3) ?
C76 Si5 C83 . . 104.2(3) ?
C77 Si5 C83 . . 111.5(4) ?
C80 Si5 C83 . . 110.9(3) ?
C87 Si6 C91 . . 109.0(3) ?
C87 Si6 C94 . . 107.5(4) ?
C91 Si6 C94 . . 113.0(4) ?
C87 Si6 C88 . . 106.2(3) ?
C91 Si6 C88 . . 111.9(4) ?
C94 Si6 C88 . . 108.8(5) ?
C112 Si7 C108 . . 109.9(10) ?
C215 Si7 C108 . . 108.2(7) ?
C215 Si7 C209 . . 119.4(8) ?
C108 Si7 C209 . . 104.0(4) ?
C112 Si7 C109 . . 113.8(9) ?
C108 Si7 C109 . . 107.8(4) ?
C215 Si7 C212 . . 109.7(8) ?
C108 Si7 C212 . . 106.9(8) ?
C209 Si7 C212 . . 108.0(7) ?
C112 Si7 C115 . . 110.7(9) ?
C108 Si7 C115 . . 106.1(7) ?
C109 Si7 C115 . . 108.2(8) ?
C119 Si8 C126 . . 106.9(2) ?
C119 Si8 C120 . . 107.1(2) ?
C126 Si8 C120 . . 111.2(3) ?
C119 Si8 C123 . . 108.4(2) ?
C126 Si8 C123 . . 112.2(2) ?
C120 Si8 C123 . . 110.8(3) ?



# start Validation Reply Form

_vrf_PLAT084_zqc87m_tw           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Thw crystal is twin and has disorder. The connectivity of the atoms can 
be confirmed
;
_vrf_PLAT220_zqc87m_tw           
;
PROBLEM: Non-Solvent  Resd 2  C   Ueq(max)/Ueq(min) Range        7.2 Ratio 
RESPONSE: This is due to disorder in the structure.
;
_vrf_PLAT412_zqc87m_tw           
;
PROBLEM: Short Intra XH3 .. XHn     H89B     ..H92B             1.74 Ang.  
RESPONSE: This is due to disorder in the structure.
;
_vrf_PLAT910_zqc87m_tw           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: They are all below the min theta limit.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       Luminescent
