# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_70914QZ_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc1pyhlq
_database_code_depnum_ccdc_archive 'CCDC 1577484'
_audit_update_record             
;
2017-10-01 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C44 H50 N4 O2 Si2, C H4 O'
_chemical_formula_sum            'C89 H104 N8 O5 Si4'
_chemical_formula_weight         1478.16

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.5519(19)
_cell_length_b                   21.7004(18)
_cell_length_c                   22.1556(19)
_cell_angle_alpha                63.925(2)
_cell_angle_beta                 85.605(2)
_cell_angle_gamma                63.452(2)
_cell_volume                     8232.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    9023
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.62

_exptl_crystal_description       prism

_exptl_crystal_colour            'dark green'

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             3160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.129
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            44233
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.035
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             28625
_reflns_number_gt                19956
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'

_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'

_computing_data_reduction        'SAINT (Bruker AXS, 2004)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'

_diffrn_radiation_source         'fine-focus sealed tube'


_diffrn_radiation_monochromator  graphite

_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+38.6406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28625
_refine_ls_number_parameters     1962
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2300
_refine_ls_wR_factor_gt          0.2079
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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
C1 C -0.0130(2) 0.6101(3) 0.3935(2) 0.0196(10) Uani 1 1 d . . . . .
H1 H -0.0327 0.6468 0.4108 0.024 Uiso 1 1 calc R U . . .
C2 C -0.0310(2) 0.5522(3) 0.4137(2) 0.0230(11) Uani 1 1 d . . . . .
H2 H -0.0630 0.5484 0.4454 0.028 Uiso 1 1 calc R U . . .
C3 C -0.0023(2) 0.4966(3) 0.3878(2) 0.0227(11) Uani 1 1 d . . . . .
H3 H -0.0158 0.4568 0.4023 0.027 Uiso 1 1 calc R U . . .
C4 C 0.0438(2) 0.5002(3) 0.3430(2) 0.0218(10) Uani 1 1 d . . . . .
H4 H 0.0623 0.4628 0.3264 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0649(2) 0.5595(2) 0.3203(2) 0.0151(9) Uani 1 1 d . . . . .
C6 C 0.1285(2) 0.6195(2) 0.2566(2) 0.0126(9) Uani 1 1 d . . . . .
C7 C 0.1764(2) 0.6246(2) 0.2089(2) 0.0129(9) Uani 1 1 d . . . . .
C8 C 0.1950(2) 0.6845(2) 0.1887(2) 0.0118(9) Uani 1 1 d . . . . .
C9 C 0.2572(2) 0.7462(2) 0.1248(2) 0.0127(9) Uani 1 1 d . . . . .
C10 C 0.3053(2) 0.7536(3) 0.0720(2) 0.0179(10) Uani 1 1 d . . . . .
C11 C 0.3251(2) 0.8171(2) 0.0526(2) 0.0154(9) Uani 1 1 d . . . . .
C12 C 0.3705(2) 0.8243(3) 0.0052(2) 0.0192(10) Uani 1 1 d . . . . .
H12 H 0.3898 0.7882 -0.0127 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3878(2) 0.8846(3) -0.0162(2) 0.0224(11) Uani 1 1 d . . . . .
H13 H 0.4185 0.8900 -0.0492 0.027 Uiso 1 1 calc R U . . .
C14 C 0.3604(2) 0.9364(3) 0.0105(2) 0.0195(10) Uani 1 1 d . . . . .
H14 H 0.3729 0.9770 -0.0038 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3153(2) 0.9301(3) 0.0576(2) 0.0174(10) Uani 1 1 d . . . . .
H15 H 0.2963 0.9666 0.0751 0.021 Uiso 1 1 calc R U . . .
C16 C 0.2972(2) 0.8700(2) 0.0796(2) 0.0148(9) Uani 1 1 d . . . . .
C17 C 0.2502(2) 0.8636(2) 0.1324(2) 0.0157(9) Uani 1 1 d . . . . .
C18 C 0.2289(2) 0.8002(2) 0.1524(2) 0.0133(9) Uani 1 1 d . . . . .
C19 C 0.1650(2) 0.7408(2) 0.2143(2) 0.0121(9) Uani 1 1 d . . . . .
C20 C 0.1147(2) 0.7388(2) 0.2583(2) 0.0132(9) Uani 1 1 d . . . . .
C21 C 0.0976(2) 0.6763(2) 0.2817(2) 0.0122(9) Uani 1 1 d . . . . .
C22 C 0.0355(2) 0.6159(2) 0.3461(2) 0.0147(9) Uani 1 1 d . . . . .
C23 C 0.2021(2) 0.5726(3) 0.1793(2) 0.0168(9) Uani 1 1 d . . . . .
C24 C 0.2214(3) 0.5315(3) 0.1520(2) 0.0215(10) Uani 1 1 d . . . . .
C25 C 0.1596(3) 0.4918(3) 0.0670(3) 0.0279(11) Uani 1 1 d . . . . .
H25 H 0.1712 0.4566 0.0456 0.033 Uiso 1 1 calc R U . . .
C26 C 0.1126(3) 0.4735(3) 0.1198(3) 0.0372(14) Uani 1 1 d . . . . .
H26A H 0.1031 0.5044 0.1442 0.056 Uiso 1 1 calc R U . . .
H26B H 0.1362 0.4184 0.1521 0.056 Uiso 1 1 calc R U . . .
H26C H 0.0683 0.4861 0.0971 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1196(3) 0.5748(3) 0.0109(3) 0.0432(15) Uani 1 1 d . . . . .
H27A H 0.0733 0.5841 -0.0042 0.065 Uiso 1 1 calc R U . . .
H27B H 0.1460 0.5824 -0.0276 0.065 Uiso 1 1 calc R U . . .
H27C H 0.1140 0.6110 0.0284 0.065 Uiso 1 1 calc R U . . .
C28 C 0.2962(4) 0.5038(4) 0.0388(3) 0.0504(19) Uani 1 1 d . . . . .
H28 H 0.2596 0.5571 0.0078 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3479(6) 0.5195(8) 0.0536(5) 0.120(5) Uani 1 1 d . . . . .
H29A H 0.3882 0.4708 0.0835 0.180 Uiso 1 1 calc R U . . .
H29B H 0.3289 0.5525 0.0764 0.180 Uiso 1 1 calc R U . . .
H29C H 0.3630 0.5460 0.0114 0.180 Uiso 1 1 calc R U . . .
C30 C 0.3127(4) 0.4651(4) -0.0074(3) 0.0450(16) Uani 1 1 d . . . . .
H30A H 0.3318 0.4913 -0.0463 0.068 Uiso 1 1 calc R U . . .
H30B H 0.2697 0.4684 -0.0235 0.068 Uiso 1 1 calc R U . . .
H30C H 0.3473 0.4107 0.0179 0.068 Uiso 1 1 calc R U . . .
C31 C 0.2892(3) 0.3678(3) 0.1755(3) 0.0299(12) Uani 1 1 d . . . . .
H31 H 0.2554 0.3620 0.2085 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3559(4) 0.3460(4) 0.2165(4) 0.0576(19) Uani 1 1 d . . . . .
H32A H 0.3729 0.2936 0.2539 0.086 Uiso 1 1 calc R U . . .
H32B H 0.3457 0.3825 0.2350 0.086 Uiso 1 1 calc R U . . .
H32C H 0.3920 0.3479 0.1870 0.086 Uiso 1 1 calc R U . . .
C33 C 0.3035(3) 0.3090(3) 0.1485(3) 0.0403(14) Uani 1 1 d . . . . .
H33A H 0.3351 0.3137 0.1144 0.060 Uiso 1 1 calc R U . . .
H33B H 0.2591 0.3193 0.1277 0.060 Uiso 1 1 calc R U . . .
H33C H 0.3253 0.2565 0.1861 0.060 Uiso 1 1 calc R U . . .
C34 C 0.0796(2) 0.7992(2) 0.2772(2) 0.0144(9) Uani 1 1 d . . . . .
C35 C 0.0485(2) 0.8546(3) 0.2879(2) 0.0176(10) Uani 1 1 d . . . . .
C36 C 0.0540(3) 0.9995(3) 0.2555(3) 0.0293(12) Uani 1 1 d . . . . .
H36 H 0.0364 1.0445 0.2658 0.035 Uiso 1 1 calc R U . . .
C37 C 0.1319(3) 0.9493(3) 0.2835(3) 0.0406(14) Uani 1 1 d . . . . .
H37A H 0.1506 0.9057 0.2727 0.061 Uiso 1 1 calc R U . . .
H37B H 0.1384 0.9298 0.3329 0.061 Uiso 1 1 calc R U . . .
H37C H 0.1568 0.9802 0.2628 0.061 Uiso 1 1 calc R U . . .
C38 C 0.0447(3) 1.0310(4) 0.1779(3) 0.0426(15) Uani 1 1 d . . . . .
H38A H 0.0735 1.0574 0.1587 0.064 Uiso 1 1 calc R U . . .
H38B H -0.0047 1.0676 0.1590 0.064 Uiso 1 1 calc R U . . .
H38C H 0.0593 0.9880 0.1666 0.064 Uiso 1 1 calc R U . . .
C39 C 0.0107(3) 0.9118(3) 0.3923(3) 0.0318(12) Uani 1 1 d . . . . .
H39 H 0.0622 0.8797 0.4095 0.038 Uiso 1 1 calc R U . . .
C40 C -0.0124(5) 0.9778(4) 0.4103(4) 0.073(3) Uani 1 1 d . . . . .
H40A H -0.0634 1.0093 0.3984 0.110 Uiso 1 1 calc R U . . .
H40B H 0.0103 1.0100 0.3850 0.110 Uiso 1 1 calc R U . . .
H40C H 0.0010 0.9570 0.4592 0.110 Uiso 1 1 calc R U . . .
C41 C -0.0219(3) 0.8588(3) 0.4317(3) 0.0385(14) Uani 1 1 d . . . . .
H41A H -0.0083 0.8376 0.4806 0.058 Uiso 1 1 calc R U . . .
H41B H -0.0054 0.8164 0.4194 0.058 Uiso 1 1 calc R U . . .
H41C H -0.0731 0.8884 0.4205 0.058 Uiso 1 1 calc R U . . .
C42 C -0.0883(2) 0.9983(3) 0.2493(3) 0.0254(11) Uani 1 1 d . . . . .
H42 H -0.0826 1.0018 0.2028 0.030 Uiso 1 1 calc R U . . .
C43 C -0.1266(3) 1.0815(3) 0.2395(3) 0.0440(15) Uani 1 1 d . . . . .
H43A H -0.1704 1.1098 0.2081 0.066 Uiso 1 1 calc R U . . .
H43B H -0.0968 1.1068 0.2207 0.066 Uiso 1 1 calc R U . . .
H43C H -0.1371 1.0813 0.2834 0.066 Uiso 1 1 calc R U . . .
C44 C -0.1332(3) 0.9575(3) 0.2784(3) 0.0348(13) Uani 1 1 d . . . . .
H44A H -0.1447 0.9578 0.3220 0.052 Uiso 1 1 calc R U . . .
H44B H -0.1073 0.9040 0.2854 0.052 Uiso 1 1 calc R U . . .
H44C H -0.1765 0.9844 0.2467 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4825(2) 0.9631(3) 0.1368(2) 0.0211(10) Uani 1 1 d . . . . .
H45 H 0.4661 1.0034 0.1498 0.025 Uiso 1 1 calc R U . . .
C46 C 0.5293(3) 0.9591(3) 0.0931(2) 0.0230(11) Uani 1 1 d . . . . .
H46 H 0.5453 0.9972 0.0755 0.028 Uiso 1 1 calc R U . . .
C47 C 0.5555(2) 0.8997(3) 0.0724(2) 0.0217(10) Uani 1 1 d . . . . .
H47 H 0.5887 0.8986 0.0416 0.026 Uiso 1 1 calc R U . . .
C48 C 0.5336(2) 0.8448(3) 0.0961(2) 0.0208(10) Uani 1 1 d . . . . .
H48 H 0.5515 0.8052 0.0820 0.025 Uiso 1 1 calc R U . . .
C49 C 0.4835(2) 0.8465(2) 0.1423(2) 0.0148(9) Uani 1 1 d . . . . .
C50 C 0.4158(2) 0.7961(2) 0.2098(2) 0.0127(9) Uani 1 1 d . . . . .
C51 C 0.3926(2) 0.7385(2) 0.2362(2) 0.0126(9) Uani 1 1 d . . . . .
C52 C 0.3445(2) 0.7410(2) 0.2825(2) 0.0123(9) Uani 1 1 d . . . . .
C53 C 0.2777(2) 0.6896(2) 0.3496(2) 0.0135(9) Uani 1 1 d . . . . .
C54 C 0.2495(2) 0.6317(2) 0.3737(2) 0.0140(9) Uani 1 1 d . . . . .
C55 C 0.2021(2) 0.6332(3) 0.4259(2) 0.0172(10) Uani 1 1 d . . . . .
C56 C 0.1748(2) 0.5808(3) 0.4493(2) 0.0213(10) Uani 1 1 d . . . . .
H56 H 0.1872 0.5442 0.4322 0.026 Uiso 1 1 calc R U . . .
C57 C 0.1300(2) 0.5816(3) 0.4969(2) 0.0244(11) Uani 1 1 d . . . . .
H57 H 0.1118 0.5454 0.5126 0.029 Uiso 1 1 calc R U . . .
C58 C 0.1109(3) 0.6347(3) 0.5224(2) 0.0267(11) Uani 1 1 d . . . . .
H58 H 0.0791 0.6358 0.5545 0.032 Uiso 1 1 calc R U . . .
C59 C 0.1387(3) 0.6861(3) 0.5008(2) 0.0242(11) Uani 1 1 d . . . . .
H59 H 0.1269 0.7213 0.5193 0.029 Uiso 1 1 calc R U . . .
C60 C 0.1834(2) 0.6867(3) 0.4526(2) 0.0193(10) Uani 1 1 d . . . . .
C61 C 0.2128(3) 0.7416(3) 0.4320(2) 0.0209(10) Uani 1 1 d . . . . .
C62 C 0.2581(2) 0.7442(2) 0.3766(2) 0.0151(9) Uani 1 1 d . . . . .
C63 C 0.3208(2) 0.7991(2) 0.3056(2) 0.0125(9) Uani 1 1 d . . . . .
C64 C 0.3427(2) 0.8567(2) 0.2798(2) 0.0133(9) Uani 1 1 d . . . . .
C65 C 0.3896(2) 0.8561(2) 0.2312(2) 0.0144(9) Uani 1 1 d . . . . .
C66 C 0.4574(2) 0.9065(2) 0.1637(2) 0.0152(9) Uani 1 1 d . . . . .
C67 C 0.4222(2) 0.6752(3) 0.2201(2) 0.0152(9) Uani 1 1 d . . . . .
C68 C 0.4500(2) 0.6182(3) 0.2117(2) 0.0185(10) Uani 1 1 d . . . . .
C69 C 0.4907(3) 0.5329(3) 0.1265(2) 0.0265(11) Uani 1 1 d . . . . .
H69 H 0.4404 0.5471 0.1164 0.032 Uiso 1 1 calc R U . . .
C70 C 0.5021(3) 0.5991(3) 0.0707(3) 0.0366(13) Uani 1 1 d . . . . .
H70A H 0.5520 0.5856 0.0751 0.055 Uiso 1 1 calc R U . . .
H70B H 0.4746 0.6465 0.0753 0.055 Uiso 1 1 calc R U . . .
H70C H 0.4870 0.6073 0.0259 0.055 Uiso 1 1 calc R U . . .
C71 C 0.5335(4) 0.4574(3) 0.1215(3) 0.0501(17) Uani 1 1 d . . . . .
H71A H 0.5212 0.4652 0.0761 0.075 Uiso 1 1 calc R U . . .
H71B H 0.5230 0.4170 0.1558 0.075 Uiso 1 1 calc R U . . .
H71C H 0.5836 0.4416 0.1294 0.075 Uiso 1 1 calc R U . . .
C72 C 0.5937(3) 0.4914(3) 0.2507(3) 0.0265(11) Uani 1 1 d . . . . .
H72 H 0.5887 0.4975 0.2933 0.032 Uiso 1 1 calc R U . . .
C73 C 0.6269(3) 0.5421(3) 0.2058(3) 0.0325(12) Uani 1 1 d . . . . .
H73A H 0.6710 0.5270 0.2307 0.049 Uiso 1 1 calc R U . . .
H73B H 0.5947 0.5965 0.1933 0.049 Uiso 1 1 calc R U . . .
H73C H 0.6362 0.5354 0.1645 0.049 Uiso 1 1 calc R U . . .
C74 C 0.6442(3) 0.4058(3) 0.2726(3) 0.0437(15) Uani 1 1 d . . . . .
H74A H 0.6550 0.3975 0.2322 0.066 Uiso 1 1 calc R U . . .
H74B H 0.6222 0.3741 0.3011 0.066 Uiso 1 1 calc R U . . .
H74C H 0.6876 0.3912 0.2984 0.066 Uiso 1 1 calc R U . . .
C75 C 0.4654(3) 0.4583(3) 0.2750(2) 0.0255(11) Uani 1 1 d . . . . .
H75 H 0.4896 0.4070 0.2746 0.031 Uiso 1 1 calc R U . . .
C76 C 0.4764(3) 0.4449(4) 0.3478(3) 0.0410(15) Uani 1 1 d . . . . .
H76A H 0.4524 0.4945 0.3494 0.061 Uiso 1 1 calc R U . . .
H76B H 0.5267 0.4211 0.3634 0.061 Uiso 1 1 calc R U . . .
H76C H 0.4573 0.4105 0.3774 0.061 Uiso 1 1 calc R U . . .
C77 C 0.3864(3) 0.4932(4) 0.2524(3) 0.0447(16) Uani 1 1 d . . . . .
H77A H 0.3685 0.4584 0.2838 0.067 Uiso 1 1 calc R U . . .
H77B H 0.3788 0.4999 0.2064 0.067 Uiso 1 1 calc R U . . .
H77C H 0.3617 0.5435 0.2527 0.067 Uiso 1 1 calc R U . . .
C78 C 0.3193(2) 0.9147(2) 0.3026(2) 0.0151(9) Uani 1 1 d . . . . .
C79 C 0.2997(2) 0.9638(3) 0.3212(2) 0.0185(10) Uani 1 1 d . . . . .
C80 C 0.3585(3) 1.0439(3) 0.3616(3) 0.0338(13) Uani 1 1 d . . . . .
H80 H 0.3456 1.0888 0.3710 0.041 Uiso 1 1 calc R U . . .
C81 C 0.4088(3) 0.9714(3) 0.4228(3) 0.0455(16) Uani 1 1 d . . . . .
H81A H 0.4233 0.9264 0.4145 0.068 Uiso 1 1 calc R U . . .
H81B H 0.3853 0.9646 0.4632 0.068 Uiso 1 1 calc R U . . .
H81C H 0.4501 0.9766 0.4300 0.068 Uiso 1 1 calc R U . . .
C82 C 0.3934(3) 1.0580(4) 0.2970(3) 0.0460(16) Uani 1 1 d . . . . .
H82A H 0.4353 1.0622 0.3044 0.069 Uiso 1 1 calc R U . . .
H82B H 0.3603 1.1061 0.2590 0.069 Uiso 1 1 calc R U . . .
H82C H 0.4068 1.0148 0.2864 0.069 Uiso 1 1 calc R U . . .
C83 C 0.2150(3) 1.1342(3) 0.2713(3) 0.0263(11) Uani 1 1 d . . . . .
H83 H 0.2401 1.1350 0.2312 0.032 Uiso 1 1 calc R U . . .
C84 C 0.2027(3) 1.2072(3) 0.2765(3) 0.0329(13) Uani 1 1 d . . . . .
H84A H 0.1775 1.2530 0.2333 0.049 Uiso 1 1 calc R U . . .
H84B H 0.2480 1.2036 0.2867 0.049 Uiso 1 1 calc R U . . .
H84C H 0.1749 1.2113 0.3129 0.049 Uiso 1 1 calc R U . . .
C85 C 0.1452(3) 1.1382(3) 0.2549(3) 0.0376(14) Uani 1 1 d . . . . .
H85A H 0.1191 1.1360 0.2934 0.056 Uiso 1 1 calc R U . . .
H85B H 0.1542 1.0944 0.2464 0.056 Uiso 1 1 calc R U . . .
H85C H 0.1175 1.1867 0.2144 0.056 Uiso 1 1 calc R U . . .
C86 C 0.2343(3) 1.0143(3) 0.4267(3) 0.0333(13) Uani 1 1 d . . . . .
H86 H 0.2747 0.9720 0.4634 0.040 Uiso 1 1 calc R U . . .
C87 C 0.1999(4) 1.0799(4) 0.4476(3) 0.0492(17) Uani 1 1 d . . . . .
H87A H 0.1574 1.1218 0.4153 0.074 Uiso 1 1 calc R U . . .
H87B H 0.2328 1.0997 0.4474 0.074 Uiso 1 1 calc R U . . .
H87C H 0.1875 1.0600 0.4933 0.074 Uiso 1 1 calc R U . . .
C88 C 0.1852(3) 0.9806(4) 0.4290(3) 0.0411(15) Uani 1 1 d . . . . .
H88A H 0.1701 0.9651 0.4738 0.062 Uiso 1 1 calc R U . . .
H88B H 0.2097 0.9353 0.4206 0.062 Uiso 1 1 calc R U . . .
H88C H 0.1441 1.0196 0.3940 0.062 Uiso 1 1 calc R U . . .
C89 C 0.8453(3) 1.0819(3) 0.0511(2) 0.0236(11) Uani 1 1 d . . . . .
H89 H 0.8317 1.1155 0.0715 0.028 Uiso 1 1 calc R U . . .
C90 C 0.8875(3) 1.0880(3) 0.0029(2) 0.0258(11) Uani 1 1 d . . . . .
H90 H 0.9036 1.1256 -0.0099 0.031 Uiso 1 1 calc R U . . .
C91 C 0.9086(3) 1.0383(3) -0.0294(2) 0.0258(11) Uani 1 1 d . . . . .
H91 H 0.9382 1.0439 -0.0633 0.031 Uiso 1 1 calc R U . . .
C92 C 0.8871(2) 0.9841(3) -0.0123(2) 0.0215(10) Uani 1 1 d . . . . .
H92 H 0.9013 0.9518 -0.0342 0.026 Uiso 1 1 calc R U . . .
C93 C 0.8427(2) 0.9753(2) 0.0390(2) 0.0158(9) Uani 1 1 d . . . . .
C94 C 0.7789(2) 0.9165(2) 0.1035(2) 0.0120(9) Uani 1 1 d . . . . .
C95 C 0.7553(2) 0.8597(2) 0.1213(2) 0.0130(9) Uani 1 1 d . . . . .
C96 C 0.7117(2) 0.8529(2) 0.1717(2) 0.0113(8) Uani 1 1 d . . . . .
C97 C 0.6495(2) 0.7922(2) 0.2361(2) 0.0129(9) Uani 1 1 d . . . . .
C98 C 0.6270(2) 0.7302(3) 0.2557(2) 0.0173(10) Uani 1 1 d . . . . .
C99 C 0.5764(2) 0.7271(3) 0.3050(2) 0.0172(10) Uani 1 1 d . . . . .
C100 C 0.5527(2) 0.6722(3) 0.3223(2) 0.0213(10) Uani 1 1 d . . . . .
H100 H 0.5682 0.6384 0.3019 0.026 Uiso 1 1 calc R U . . .
C101 C 0.5067(2) 0.6668(3) 0.3689(2) 0.0247(11) Uani 1 1 d . . . . .
H101 H 0.4916 0.6284 0.3814 0.030 Uiso 1 1 calc R U . . .
C102 C 0.4826(3) 0.7172(3) 0.3975(2) 0.0284(12) Uani 1 1 d . . . . .
H102 H 0.4505 0.7137 0.4291 0.034 Uiso 1 1 calc R U . . .
C103 C 0.5050(3) 0.7723(3) 0.3803(2) 0.0252(11) Uani 1 1 d . . . . .
H103 H 0.4882 0.8068 0.4001 0.030 Uiso 1 1 calc R U . . .
C104 C 0.5519(2) 0.7777(3) 0.3343(2) 0.0187(10) Uani 1 1 d . . . . .
C105 C 0.5742(2) 0.8394(3) 0.3165(2) 0.0179(10) Uani 1 1 d . . . . .
C106 C 0.6246(2) 0.8444(3) 0.2658(2) 0.0171(9) Uani 1 1 d . . . . .
C107 C 0.6884(2) 0.9036(2) 0.2028(2) 0.0128(9) Uani 1 1 d . . . . .
C108 C 0.7104(2) 0.9611(2) 0.1839(2) 0.0144(9) Uani 1 1 d . . . . .
C109 C 0.7569(2) 0.9666(2) 0.1350(2) 0.0134(9) Uani 1 1 d . . . . .
C110 C 0.8209(2) 1.0253(3) 0.0716(2) 0.0162(9) Uani 1 1 d . . . . .
C111 C 0.7735(2) 0.8131(2) 0.0872(2) 0.0159(9) Uani 1 1 d . . . . .
C112 C 0.7864(2) 0.7755(3) 0.0567(2) 0.0206(10) Uani 1 1 d . . . . .
C113 C 0.8905(3) 0.6982(3) -0.0176(3) 0.0281(12) Uani 1 1 d . . . . .
H113 H 0.9208 0.6562 0.0267 0.034 Uiso 1 1 calc R U . . .
C114 C 0.9145(3) 0.7611(3) -0.0429(3) 0.0376(14) Uani 1 1 d . . . . .
H11A H 0.9651 0.7379 -0.0441 0.056 Uiso 1 1 calc R U . . .
H11B H 0.9042 0.7847 -0.0120 0.056 Uiso 1 1 calc R U . . .
H11C H 0.8896 0.8008 -0.0886 0.056 Uiso 1 1 calc R U . . .
C115 C 0.9043(3) 0.6623(4) -0.0666(3) 0.0413(15) Uani 1 1 d . . . . .
H11D H 0.8772 0.7023 -0.1115 0.062 Uiso 1 1 calc R U . . .
H11E H 0.8900 0.6213 -0.0493 0.062 Uiso 1 1 calc R U . . .
H11F H 0.9544 0.6405 -0.0703 0.062 Uiso 1 1 calc R U . . .
C116 C 0.7325(3) 0.8102(3) -0.0804(3) 0.0350(13) Uani 1 1 d . . . . .
H116 H 0.7490 0.7949 -0.1175 0.042 Uiso 1 1 calc R U . . .
C117 C 0.6570(3) 0.8203(4) -0.0759(4) 0.0541(18) Uani 1 1 d . . . . .
H11G H 0.6364 0.8424 -0.0446 0.081 Uiso 1 1 calc R U . . .
H11H H 0.6579 0.7699 -0.0590 0.081 Uiso 1 1 calc R U . . .
H11I H 0.6287 0.8551 -0.1210 0.081 Uiso 1 1 calc R U . . .
C118 C 0.7290(4) 0.8896(3) -0.1038(3) 0.0501(17) Uani 1 1 d . . . . .
H11J H 0.6993 0.9259 -0.1481 0.075 Uiso 1 1 calc R U . . .
H11K H 0.7763 0.8850 -0.1076 0.075 Uiso 1 1 calc R U . . .
H11L H 0.7091 0.9088 -0.0706 0.075 Uiso 1 1 calc R U . . .
C119 C 0.7752(3) 0.6480(3) 0.0422(2) 0.0253(11) Uani 1 1 d . . . . .
H119 H 0.7585 0.6415 0.0055 0.030 Uiso 1 1 calc R U . . .
C120 C 0.8390(3) 0.5703(3) 0.0874(3) 0.0405(15) Uani 1 1 d . . . . .
H12A H 0.8569 0.5748 0.1239 0.061 Uiso 1 1 calc R U . . .
H12B H 0.8758 0.5575 0.0598 0.061 Uiso 1 1 calc R U . . .
H12C H 0.8246 0.5294 0.1073 0.061 Uiso 1 1 calc R U . . .
C121 C 0.7161(4) 0.6634(4) 0.0847(4) 0.0527(19) Uani 1 1 d . . . . .
H12D H 0.7046 0.6202 0.1032 0.079 Uiso 1 1 calc R U . . .
H12E H 0.6745 0.7113 0.0561 0.079 Uiso 1 1 calc R U . . .
H12F H 0.7312 0.6685 0.1221 0.079 Uiso 1 1 calc R U . . .
C122 C 0.6828(2) 1.0157(3) 0.2110(2) 0.0160(9) Uani 1 1 d . . . . .
C123 C 0.6584(2) 1.0634(3) 0.2310(2) 0.0192(10) Uani 1 1 d . . . . .
C124 C 0.5757(3) 1.2341(3) 0.1732(3) 0.0390(14) Uani 1 1 d . . . . .
H124 H 0.5509 1.2784 0.1843 0.047 Uiso 1 1 calc R U . . .
C125 C 0.6327(4) 1.2468(4) 0.1299(3) 0.0487(17) Uani 1 1 d . . . . .
H12G H 0.6592 1.2028 0.1201 0.073 Uiso 1 1 calc R U . . .
H12H H 0.6646 1.2514 0.1550 0.073 Uiso 1 1 calc R U . . .
H12I H 0.6103 1.2944 0.0871 0.073 Uiso 1 1 calc R U . . .
C126 C 0.5211(3) 1.2334(4) 0.1328(3) 0.0495(17) Uani 1 1 d . . . . .
H12J H 0.4993 1.2826 0.0913 0.074 Uiso 1 1 calc R U . . .
H12K H 0.4850 1.2264 0.1607 0.074 Uiso 1 1 calc R U . . .
H12L H 0.5443 1.1909 0.1207 0.074 Uiso 1 1 calc R U . . .
C127 C 0.6909(3) 1.1414(3) 0.2982(3) 0.0334(13) Uani 1 1 d . . . . .
H127 H 0.7287 1.1357 0.2688 0.040 Uiso 1 1 calc R U . . .
C128 C 0.6711(4) 1.2178(4) 0.3008(3) 0.0560(19) Uani 1 1 d . . . . .
H12M H 0.6330 1.2276 0.3278 0.084 Uiso 1 1 calc R U . . .
H12N H 0.6558 1.2605 0.2545 0.084 Uiso 1 1 calc R U . . .
H12O H 0.7120 1.2140 0.3216 0.084 Uiso 1 1 calc R U . . .
C129 C 0.7246(3) 1.0726(4) 0.3682(3) 0.0440(15) Uani 1 1 d . . . . .
H12P H 0.7667 1.0713 0.3837 0.066 Uiso 1 1 calc R U . . .
H12Q H 0.7375 1.0246 0.3655 0.066 Uiso 1 1 calc R U . . .
H12R H 0.6911 1.0776 0.4005 0.066 Uiso 1 1 calc R U . . .
C130 C 0.5498(3) 1.1277(3) 0.3105(3) 0.0324(12) Uani 1 1 d . . . . .
H130 H 0.5091 1.1424 0.2791 0.039 Uiso 1 1 calc R U . . .
C131 C 0.5220(3) 1.1828(4) 0.3432(3) 0.0492(17) Uani 1 1 d . . . . .
H13A H 0.4815 1.1795 0.3650 0.074 Uiso 1 1 calc R U . . .
H13B H 0.5078 1.2359 0.3081 0.074 Uiso 1 1 calc R U . . .
H13C H 0.5590 1.1679 0.3773 0.074 Uiso 1 1 calc R U . . .
C132 C 0.5727(3) 1.0438(4) 0.3635(3) 0.0427(15) Uani 1 1 d . . . . .
H13D H 0.6143 1.0256 0.3940 0.064 Uiso 1 1 calc R U . . .
H13E H 0.5837 1.0113 0.3406 0.064 Uiso 1 1 calc R U . . .
H13F H 0.5346 1.0408 0.3899 0.064 Uiso 1 1 calc R U . . .
C133 C 0.6158(2) 0.5132(3) 0.5096(2) 0.0193(10) Uani 1 1 d . . . . .
H133 H 0.6040 0.5446 0.5321 0.023 Uiso 1 1 calc R U . . .
C134 C 0.5903(2) 0.4619(3) 0.5258(2) 0.0233(11) Uani 1 1 d . . . . .
H134 H 0.5605 0.4578 0.5597 0.028 Uiso 1 1 calc R U . . .
C135 C 0.6076(3) 0.4140(3) 0.4927(2) 0.0244(11) Uani 1 1 d . . . . .
H135 H 0.5887 0.3788 0.5049 0.029 Uiso 1 1 calc R U . . .
C136 C 0.6503(2) 0.4176(3) 0.4443(2) 0.0219(10) Uani 1 1 d . . . . .
H136 H 0.6614 0.3849 0.4232 0.026 Uiso 1 1 calc R U . . .
C137 C 0.6788(2) 0.4710(2) 0.4251(2) 0.0149(9) Uani 1 1 d . . . . .
C138 C 0.7463(2) 0.5254(2) 0.3618(2) 0.0137(9) Uani 1 1 d . . . . .
C139 C 0.7937(2) 0.5275(2) 0.3145(2) 0.0132(9) Uani 1 1 d . . . . .
C140 C 0.8178(2) 0.5832(2) 0.2949(2) 0.0108(8) Uani 1 1 d . . . . .
C141 C 0.8845(2) 0.6389(2) 0.2317(2) 0.0137(9) Uani 1 1 d . . . . .
C142 C 0.9360(2) 0.6407(3) 0.1819(2) 0.0170(10) Uani 1 1 d . . . . .
C143 C 0.9584(2) 0.7022(3) 0.1614(2) 0.0181(10) Uani 1 1 d . . . . .
C144 C 1.0056(2) 0.7055(3) 0.1152(2) 0.0224(10) Uani 1 1 d . . . . .
H144 H 1.0223 0.6693 0.0972 0.027 Uiso 1 1 calc R U . . .
C145 C 1.0286(2) 0.7609(3) 0.0950(2) 0.0254(11) Uani 1 1 d . . . . .
H145 H 1.0608 0.7630 0.0633 0.031 Uiso 1 1 calc R U . . .
C146 C 1.0042(3) 0.8132(3) 0.1215(2) 0.0249(11) Uani 1 1 d . . . . .
H146 H 1.0195 0.8517 0.1073 0.030 Uiso 1 1 calc R U . . .
C147 C 0.9582(2) 0.8106(3) 0.1682(2) 0.0206(10) Uani 1 1 d . . . . .
H147 H 0.9427 0.8464 0.1864 0.025 Uiso 1 1 calc R U . . .
C148 C 0.9342(2) 0.7550(2) 0.1886(2) 0.0153(9) Uani 1 1 d . . . . .
C149 C 0.8843(2) 0.7540(2) 0.2387(2) 0.0148(9) Uani 1 1 d . . . . .
C150 C 0.8606(2) 0.6920(2) 0.2605(2) 0.0136(9) Uani 1 1 d . . . . .
C151 C 0.7968(2) 0.6350(2) 0.3252(2) 0.0110(8) Uani 1 1 d . . . . .
C152 C 0.7532(2) 0.6290(2) 0.3761(2) 0.0124(9) Uani 1 1 d . . . . .
C153 C 0.7269(2) 0.5746(2) 0.3940(2) 0.0120(9) Uani 1 1 d . . . . .
C154 C 0.6608(2) 0.5199(2) 0.4582(2) 0.0154(9) Uani 1 1 d . . . . .
C155 C 0.8230(2) 0.4688(2) 0.2919(2) 0.0147(9) Uani 1 1 d . . . . .
C156 C 0.8519(2) 0.4147(3) 0.2802(2) 0.0181(10) Uani 1 1 d . . . . .
C157 C 0.9129(3) 0.2430(3) 0.3556(3) 0.0293(12) Uani 1 1 d . . . . .
H157 H 0.9253 0.2506 0.3936 0.035 Uiso 1 1 calc R U . . .
C158 C 0.8414(4) 0.2452(5) 0.3649(3) 0.071(3) Uani 1 1 d . . . . .
H15A H 0.8252 0.2403 0.3278 0.107 Uiso 1 1 calc R U . . .
H15B H 0.8079 0.2944 0.3643 0.107 Uiso 1 1 calc R U . . .
H15C H 0.8451 0.2023 0.4085 0.107 Uiso 1 1 calc R U . . .
C159 C 0.9696(5) 0.1643(4) 0.3663(4) 0.080(3) Uani 1 1 d . . . . .
H15D H 0.9702 0.1249 0.4110 0.119 Uiso 1 1 calc R U . . .
H15E H 1.0153 0.1642 0.3640 0.119 Uiso 1 1 calc R U . . .
H15F H 0.9601 0.1529 0.3309 0.119 Uiso 1 1 calc R U . . .
C160 C 1.0019(3) 0.3219(3) 0.2771(3) 0.0250(11) Uani 1 1 d . . . . .
H160 H 1.0368 0.2741 0.2742 0.030 Uiso 1 1 calc R U . . .
C161 C 1.0036(3) 0.3917(4) 0.2160(3) 0.0434(15) Uani 1 1 d . . . . .
H16A H 0.9694 0.4395 0.2172 0.065 Uiso 1 1 calc R U . . .
H16B H 0.9920 0.3925 0.1737 0.065 Uiso 1 1 calc R U . . .
H16C H 1.0507 0.3875 0.2182 0.065 Uiso 1 1 calc R U . . .
C162 C 1.0250(3) 0.3175(3) 0.3432(3) 0.0367(13) Uani 1 1 d . . . . .
H16D H 1.0713 0.3156 0.3421 0.055 Uiso 1 1 calc R U . . .
H16E H 1.0274 0.2708 0.3819 0.055 Uiso 1 1 calc R U . . .
H16F H 0.9911 0.3632 0.3478 0.055 Uiso 1 1 calc R U . . .
C163 C 0.8861(3) 0.3327(3) 0.1924(2) 0.0250(11) Uani 1 1 d . . . . .
H163 H 0.8892 0.3787 0.1558 0.030 Uiso 1 1 calc R U . . .
C164 C 0.8103(3) 0.3494(4) 0.1825(3) 0.0510(17) Uani 1 1 d . . . . .
H16G H 0.7966 0.3628 0.1355 0.077 Uiso 1 1 calc R U . . .
H16H H 0.7800 0.3927 0.1921 0.077 Uiso 1 1 calc R U . . .
H16I H 0.8053 0.3034 0.2135 0.077 Uiso 1 1 calc R U . . .
C165 C 0.9351(3) 0.2644(3) 0.1795(3) 0.0382(14) Uani 1 1 d . . . . .
H16J H 0.9304 0.2184 0.2109 0.057 Uiso 1 1 calc R U . . .
H16K H 0.9837 0.2546 0.1866 0.057 Uiso 1 1 calc R U . . .
H16L H 0.9229 0.2763 0.1326 0.057 Uiso 1 1 calc R U . . .
C166 C 0.7389(2) 0.6731(2) 0.4124(2) 0.0164(9) Uani 1 1 d . . . . .
C167 C 0.7306(2) 0.7054(3) 0.4466(2) 0.0193(10) Uani 1 1 d . . . . .
C168 C 0.6364(3) 0.8153(3) 0.4993(3) 0.0264(11) Uani 1 1 d . . . . .
H168 H 0.6219 0.8535 0.4501 0.032 Uiso 1 1 calc R U . . .
C169 C 0.5852(3) 0.7803(3) 0.5177(3) 0.0303(12) Uani 1 1 d . . . . .
H16M H 0.5925 0.7487 0.5670 0.046 Uiso 1 1 calc R U . . .
H16N H 0.5936 0.7479 0.4951 0.046 Uiso 1 1 calc R U . . .
H16O H 0.5369 0.8220 0.5027 0.046 Uiso 1 1 calc R U . . .
C170 C 0.6286(3) 0.8613(3) 0.5383(3) 0.0352(13) Uani 1 1 d . . . . .
H17A H 0.5796 0.9004 0.5299 0.053 Uiso 1 1 calc R U . . .
H17B H 0.6586 0.8867 0.5229 0.053 Uiso 1 1 calc R U . . .
H17C H 0.6426 0.8261 0.5871 0.053 Uiso 1 1 calc R U . . .
C171 C 0.7673(3) 0.6512(3) 0.5926(3) 0.0344(13) Uani 1 1 d . . . . .
H171 H 0.8153 0.6180 0.5867 0.041 Uiso 1 1 calc R U . . .
C172 C 0.7284(3) 0.6018(3) 0.6124(3) 0.0450(16) Uani 1 1 d . . . . .
H17D H 0.7570 0.5512 0.6507 0.068 Uiso 1 1 calc R U . . .
H17E H 0.7202 0.5947 0.5735 0.068 Uiso 1 1 calc R U . . .
H17F H 0.6834 0.6281 0.6256 0.068 Uiso 1 1 calc R U . . .
C173 C 0.7788(4) 0.6663(4) 0.6512(3) 0.0571(19) Uani 1 1 d . . . . .
H17G H 0.7333 0.6990 0.6595 0.086 Uiso 1 1 calc R U . . .
H17H H 0.8081 0.6926 0.6393 0.086 Uiso 1 1 calc R U . . .
H17I H 0.8021 0.6170 0.6924 0.086 Uiso 1 1 calc R U . . .
C174 C 0.7904(3) 0.7860(4) 0.4816(3) 0.0405(15) Uani 1 1 d . . . . .
H174 H 0.7896 0.8089 0.5123 0.049 Uiso 1 1 calc R U . . .
C175 C 0.7652(4) 0.8513(4) 0.4092(5) 0.077(3) Uani 1 1 d . . . . .
H17J H 0.7962 0.8757 0.3972 0.116 Uiso 1 1 calc R U . . .
H17K H 0.7172 0.8898 0.4061 0.116 Uiso 1 1 calc R U . . .
H17L H 0.7660 0.8304 0.3778 0.116 Uiso 1 1 calc R U . . .
C176 C 0.8660(3) 0.7268(4) 0.4881(4) 0.0523(18) Uani 1 1 d . . . . .
H17M H 0.8680 0.7017 0.4600 0.078 Uiso 1 1 calc R U . . .
H17N H 0.8830 0.6878 0.5357 0.078 Uiso 1 1 calc R U . . .
H17O H 0.8955 0.7529 0.4729 0.078 Uiso 1 1 calc R U . . .
C177 C 0.3438(6) 0.7809(5) 0.5344(5) 0.133(5) Uani 1 1 d . . . . .
H17P H 0.3677 0.7344 0.5776 0.200 Uiso 1 1 calc R U . . .
H17Q H 0.2936 0.8067 0.5368 0.200 Uiso 1 1 calc R U . . .
H17R H 0.3638 0.8161 0.5257 0.200 Uiso 1 1 calc R U . . .
N1 N 0.11085(19) 0.5616(2) 0.27630(18) 0.0161(8) Uani 1 1 d . . . . .
N2 N 0.24025(18) 0.6900(2) 0.14234(17) 0.0135(8) Uani 1 1 d . . . . .
N3 N 0.18344(18) 0.7989(2) 0.19434(17) 0.0118(7) Uani 1 1 d . . . . .
N4 N 0.05162(18) 0.6740(2) 0.32555(18) 0.0141(8) Uani 1 1 d . . . . .
N5 N 0.46212(18) 0.7923(2) 0.16610(17) 0.0138(8) Uani 1 1 d . . . . .
N6 N 0.32066(18) 0.68695(19) 0.30542(17) 0.0120(7) Uani 1 1 d . . . . .
N7 N 0.27953(19) 0.7970(2) 0.35518(18) 0.0151(8) Uani 1 1 d . . . . .
N8 N 0.41143(19) 0.9110(2) 0.20708(18) 0.0144(8) Uani 1 1 d . . . . .
N9 N 0.82101(19) 0.9218(2) 0.05504(18) 0.0149(8) Uani 1 1 d . . . . .
N10 N 0.69093(18) 0.7967(2) 0.19031(17) 0.0132(8) Uani 1 1 d . . . . .
N11 N 0.64377(19) 0.8989(2) 0.24978(18) 0.0155(8) Uani 1 1 d . . . . .
N12 N 0.77835(19) 1.0211(2) 0.11802(18) 0.0153(8) Uani 1 1 d . . . . .
N13 N 0.72128(19) 0.4733(2) 0.37828(18) 0.0155(8) Uani 1 1 d . . . . .
N14 N 0.86355(18) 0.5857(2) 0.24868(18) 0.0135(8) Uani 1 1 d . . . . .
N15 N 0.81898(17) 0.69003(19) 0.30581(17) 0.0109(7) Uani 1 1 d . . . . .
N16 N 0.68541(18) 0.5706(2) 0.44288(17) 0.0137(8) Uani 1 1 d . . . . .
O1 O 0.32513(18) 0.71111(19) 0.04558(17) 0.0254(8) Uani 1 1 d . . . . .
O2 O 0.23009(17) 0.90596(18) 0.15908(16) 0.0197(7) Uani 1 1 d . . . . .
O3 O 0.26469(16) 0.58666(17) 0.34987(15) 0.0181(7) Uani 1 1 d . . . . .
O4 O 0.2012(2) 0.7840(2) 0.45769(18) 0.0311(9) Uani 1 1 d . . . . .
O5 O 0.65055(16) 0.68445(18) 0.23211(16) 0.0196(7) Uani 1 1 d . . . . .
O6 O 0.55254(19) 0.8836(2) 0.34132(17) 0.0286(8) Uani 1 1 d . . . . .
O7 O 0.95829(18) 0.59348(19) 0.16030(17) 0.0248(8) Uani 1 1 d . . . . .
O8 O 0.86217(17) 0.80026(17) 0.26140(16) 0.0199(7) Uani 1 1 d . . . . .
O9 O 0.3519(2) 0.7616(3) 0.4856(3) 0.0667(15) Uani 1 1 d . . . . .
H9 H 0.3145 0.7886 0.4581 0.100 Uiso 1 1 calc R U . . .
Si1 Si 0.24465(7) 0.47089(8) 0.10778(7) 0.0211(3) Uani 1 1 d . . . . .
Si2 Si 0.00318(7) 0.94427(7) 0.29771(7) 0.0186(3) Uani 1 1 d . . . . .
Si3 Si 0.50251(7) 0.52214(7) 0.21431(6) 0.0171(3) Uani 1 1 d . . . . .
Si4 Si 0.27384(7) 1.04136(7) 0.34671(7) 0.0212(3) Uani 1 1 d . . . . .
Si5 Si 0.79696(7) 0.73134(7) -0.00055(6) 0.0194(3) Uani 1 1 d . . . . .
Si6 Si 0.61803(8) 1.14231(8) 0.25590(7) 0.0226(3) Uani 1 1 d . . . . .
Si7 Si 0.91325(7) 0.32514(7) 0.27505(6) 0.0179(3) Uani 1 1 d . . . . .
Si8 Si 0.72915(7) 0.74196(8) 0.50781(7) 0.0215(3) Uani 1 1 d . . . . .
O10 O 0.1727(3) 0.7311(3) 1.0085(2) 0.0566(13) Uani 1 1 d . . . . .
H10 H 0.2076 0.7024 1.0393 0.085 Uiso 1 1 calc R U . . .
C178 C 0.1958(5) 0.7385(4) 0.9441(3) 0.076(3) Uani 1 1 d . . . . .
H17S H 0.1561 0.7775 0.9075 0.114 Uiso 1 1 calc R U . . .
H17T H 0.2140 0.6887 0.9433 0.114 Uiso 1 1 calc R U . . .
H17U H 0.2328 0.7543 0.9377 0.114 Uiso 1 1 calc R U . . .


_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
C1 C2 1.357(6) . ?
C1 C22 1.430(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.433(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.352(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(6) . ?
C4 H4 0.9500 . ?
C5 N1 1.337(6) . ?
C5 C22 1.447(6) . ?
C6 N1 1.353(5) . ?
C6 C7 1.424(6) . ?
C6 C21 1.445(6) . ?
C7 C8 1.407(6) . ?
C7 C23 1.430(6) . ?
C8 N2 1.364(5) . ?
C8 C19 1.443(6) . ?
C9 N2 1.317(5) . ?
C9 C18 1.433(6) . ?
C9 C10 1.505(6) . ?
C10 O1 1.208(5) . ?
C10 C11 1.499(6) . ?
C11 C12 1.385(6) . ?
C11 C16 1.403(6) . ?
C12 C13 1.392(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.487(6) . ?
C17 O2 1.211(5) . ?
C17 C18 1.514(6) . ?
C18 N3 1.299(5) . ?
C19 N3 1.368(5) . ?
C19 C20 1.404(6) . ?
C20 C34 1.418(6) . ?
C20 C21 1.430(6) . ?
C21 N4 1.335(5) . ?
C22 N4 1.334(5) . ?
C23 C24 1.200(6) . ?
C24 Si1 1.846(5) . ?
C25 C26 1.523(7) . ?
C25 C27 1.531(8) . ?
C25 Si1 1.879(5) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(9) . ?
C28 C30 1.520(7) . ?
C28 Si1 1.889(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(8) . ?
C31 C33 1.541(7) . ?
C31 Si1 1.878(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.207(6) . ?
C35 Si2 1.851(5) . ?
C36 C37 1.523(8) . ?
C36 C38 1.535(8) . ?
C36 Si2 1.882(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.514(8) . ?
C39 C41 1.527(7) . ?
C39 Si2 1.888(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.517(7) . ?
C42 C43 1.531(7) . ?
C42 Si2 1.887(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.344(7) . ?
C45 C66 1.435(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.422(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.354(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.431(6) . ?
C48 H48 0.9500 . ?
C49 N5 1.333(5) . ?
C49 C66 1.445(6) . ?
C50 N5 1.337(5) . ?
C50 C51 1.424(6) . ?
C50 C65 1.445(6) . ?
C51 C52 1.403(6) . ?
C51 C67 1.424(6) . ?
C52 N6 1.369(5) . ?
C52 C63 1.436(6) . ?
C53 N6 1.296(5) . ?
C53 C62 1.443(6) . ?
C53 C54 1.509(6) . ?
C54 O3 1.217(5) . ?
C54 C55 1.484(6) . ?
C55 C56 1.393(6) . ?
C55 C60 1.418(6) . ?
C56 C57 1.376(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.383(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.477(6) . ?
C61 O4 1.212(6) . ?
C61 C62 1.505(6) . ?
C62 N7 1.309(5) . ?
C63 N7 1.358(5) . ?
C63 C64 1.403(6) . ?
C64 C65 1.418(6) . ?
C64 C78 1.430(6) . ?
C65 N8 1.353(5) . ?
C66 N8 1.327(6) . ?
C67 C68 1.204(6) . ?
C68 Si3 1.850(5) . ?
C69 C71 1.529(7) . ?
C69 C70 1.537(7) . ?
C69 Si3 1.879(5) . ?
C69 H69 1.0000 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.532(7) . ?
C72 C74 1.533(7) . ?
C72 Si3 1.885(5) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.526(7) . ?
C75 C77 1.537(8) . ?
C75 Si3 1.886(5) . ?
C75 H75 1.0000 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.200(6) . ?
C79 Si4 1.848(4) . ?
C80 C81 1.521(8) . ?
C80 C82 1.538(8) . ?
C80 Si4 1.907(6) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C85 1.531(7) . ?
C83 C84 1.540(6) . ?
C83 Si4 1.882(5) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C88 1.519(8) . ?
C86 C87 1.542(7) . ?
C86 Si4 1.874(5) . ?
C86 H86 1.0000 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.348(7) . ?
C89 C110 1.430(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.438(7) . ?
C90 H90 0.9500 . ?
C91 C92 1.346(6) . ?
C91 H91 0.9500 . ?
C92 C93 1.432(6) . ?
C92 H92 0.9500 . ?
C93 N9 1.339(5) . ?
C93 C110 1.448(6) . ?
C94 N9 1.351(5) . ?
C94 C109 1.431(6) . ?
C94 C95 1.427(6) . ?
C95 C96 1.405(6) . ?
C95 C111 1.420(6) . ?
C96 N10 1.369(5) . ?
C96 C107 1.434(6) . ?
C97 N10 1.300(5) . ?
C97 C106 1.437(6) . ?
C97 C98 1.507(6) . ?
C98 O5 1.217(5) . ?
C98 C99 1.485(6) . ?
C99 C100 1.393(6) . ?
C99 C104 1.402(7) . ?
C100 C101 1.380(7) . ?
C100 H100 0.9500 . ?
C101 C102 1.384(7) . ?
C101 H101 0.9500 . ?
C102 C103 1.378(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.502(6) . ?
C105 O6 1.210(5) . ?
C105 C106 1.505(6) . ?
C106 N11 1.319(6) . ?
C107 N11 1.364(5) . ?
C107 C108 1.411(6) . ?
C108 C109 1.421(6) . ?
C108 C122 1.435(6) . ?
C109 N12 1.352(5) . ?
C110 N12 1.325(6) . ?
C111 C112 1.205(6) . ?
C112 Si5 1.847(5) . ?
C113 C114 1.536(7) . ?
C113 C115 1.537(7) . ?
C113 Si5 1.884(5) . ?
C113 H113 1.0000 . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 C118 1.533(8) . ?
C116 C117 1.542(9) . ?
C116 Si5 1.892(6) . ?
C116 H116 1.0000 . ?
C117 H11G 0.9800 . ?
C117 H11H 0.9800 . ?
C117 H11I 0.9800 . ?
C118 H11J 0.9800 . ?
C118 H11K 0.9800 . ?
C118 H11L 0.9800 . ?
C119 C121 1.528(7) . ?
C119 C120 1.546(8) . ?
C119 Si5 1.891(5) . ?
C119 H119 1.0000 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.193(6) . ?
C123 Si6 1.850(5) . ?
C124 C126 1.540(9) . ?
C124 C125 1.547(8) . ?
C124 Si6 1.893(6) . ?
C124 H124 1.0000 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C127 C129 1.528(8) . ?
C127 C128 1.543(8) . ?
C127 Si6 1.879(5) . ?
C127 H127 1.0000 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 C131 1.538(8) . ?
C130 C132 1.532(8) . ?
C130 Si6 1.879(5) . ?
C130 H130 1.0000 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 C134 1.354(6) . ?
C133 C154 1.439(6) . ?
C133 H133 0.9500 . ?
C134 C135 1.429(7) . ?
C134 H134 0.9500 . ?
C135 C136 1.359(7) . ?
C135 H135 0.9500 . ?
C136 C137 1.434(6) . ?
C136 H136 0.9500 . ?
C137 N13 1.329(6) . ?
C137 C154 1.447(6) . ?
C138 N13 1.362(5) . ?
C138 C139 1.407(6) . ?
C138 C153 1.432(6) . ?
C139 C140 1.408(6) . ?
C139 C155 1.437(6) . ?
C140 N14 1.367(5) . ?
C140 C151 1.443(6) . ?
C141 N14 1.317(5) . ?
C141 C150 1.439(6) . ?
C141 C142 1.504(6) . ?
C142 O7 1.211(5) . ?
C142 C143 1.494(6) . ?
C143 C144 1.390(6) . ?
C143 C148 1.403(6) . ?
C144 C145 1.385(7) . ?
C144 H144 0.9500 . ?
C145 C146 1.383(7) . ?
C145 H145 0.9500 . ?
C146 C147 1.377(7) . ?
C146 H146 0.9500 . ?
C147 C148 1.405(6) . ?
C147 H147 0.9500 . ?
C148 C149 1.484(6) . ?
C149 O8 1.212(5) . ?
C149 C150 1.519(6) . ?
C150 N15 1.293(5) . ?
C151 N15 1.367(5) . ?
C151 C152 1.409(6) . ?
C152 C153 1.421(6) . ?
C152 C166 1.426(6) . ?
C153 N16 1.348(5) . ?
C154 N16 1.329(5) . ?
C155 C156 1.194(6) . ?
C156 Si7 1.847(5) . ?
C157 C159 1.514(8) . ?
C157 C158 1.520(8) . ?
C157 Si7 1.891(5) . ?
C157 H157 1.0000 . ?
C158 H15A 0.9800 . ?
C158 H15B 0.9800 . ?
C158 H15C 0.9800 . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C160 C162 1.532(7) . ?
C160 C161 1.540(7) . ?
C160 Si7 1.882(5) . ?
C160 H160 1.0000 . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 C164 1.517(8) . ?
C163 C165 1.524(7) . ?
C163 Si7 1.881(5) . ?
C163 H163 1.0000 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 H16J 0.9800 . ?
C165 H16K 0.9800 . ?
C165 H16L 0.9800 . ?
C166 C167 1.196(6) . ?
C167 Si8 1.841(5) . ?
C168 C169 1.539(7) . ?
C168 C170 1.535(6) . ?
C168 Si8 1.874(5) . ?
C168 H168 1.0000 . ?
C169 H16M 0.9800 . ?
C169 H16N 0.9800 . ?
C169 H16O 0.9800 . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 C173 1.533(8) . ?
C171 C172 1.541(8) . ?
C171 Si8 1.903(6) . ?
C171 H171 1.0000 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C174 C176 1.525(8) . ?
C174 C175 1.523(10) . ?
C174 Si8 1.876(5) . ?
C174 H174 1.0000 . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C176 H17M 0.9800 . ?
C176 H17N 0.9800 . ?
C176 H17O 0.9800 . ?
C177 O9 1.294(9) . ?
C177 H17P 0.9800 . ?
C177 H17Q 0.9800 . ?
C177 H17R 0.9800 . ?
O9 H9 0.8400 . ?
O10 C178 1.437(8) . ?
O10 H10 0.8400 . ?
C178 H17S 0.9800 . ?
C178 H17T 0.9800 . ?
C178 H17U 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
C2 C1 C22 120.1(4) . . ?
C2 C1 H1 120.0 . . ?
C22 C1 H1 120.0 . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 119.7(4) . . ?
N1 C5 C22 121.9(4) . . ?
C4 C5 C22 118.5(4) . . ?
N1 C6 C7 118.6(4) . . ?
N1 C6 C21 120.7(4) . . ?
C7 C6 C21 120.6(4) . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 C23 120.6(4) . . ?
C6 C7 C23 120.7(4) . . ?
N2 C8 C7 118.6(4) . . ?
N2 C8 C19 120.5(4) . . ?
C7 C8 C19 120.9(4) . . ?
N2 C9 C18 121.7(4) . . ?
N2 C9 C10 117.1(4) . . ?
C18 C9 C10 121.2(4) . . ?
O1 C10 C11 122.1(4) . . ?
O1 C10 C9 120.9(4) . . ?
C11 C10 C9 117.0(4) . . ?
C12 C11 C16 120.1(4) . . ?
C12 C11 C10 118.4(4) . . ?
C16 C11 C10 121.5(4) . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.1(4) . . ?
C15 C16 C17 118.4(4) . . ?
C11 C16 C17 122.5(4) . . ?
O2 C17 C16 122.4(4) . . ?
O2 C17 C18 120.8(4) . . ?
C16 C17 C18 116.8(4) . . ?
N3 C18 C9 122.8(4) . . ?
N3 C18 C17 116.5(4) . . ?
C9 C18 C17 120.7(4) . . ?
N3 C19 C20 118.6(4) . . ?
N3 C19 C8 120.5(4) . . ?
C20 C19 C8 120.9(4) . . ?
C19 C20 C34 120.6(4) . . ?
C19 C20 C21 118.8(4) . . ?
C34 C20 C21 120.6(4) . . ?
N4 C21 C20 117.7(4) . . ?
N4 C21 C6 122.2(4) . . ?
C20 C21 C6 120.0(4) . . ?
N4 C22 C1 119.5(4) . . ?
N4 C22 C5 121.4(4) . . ?
C1 C22 C5 119.1(4) . . ?
C24 C23 C7 177.1(5) . . ?
C23 C24 Si1 176.0(4) . . ?
C26 C25 C27 110.0(5) . . ?
C26 C25 Si1 111.3(4) . . ?
C27 C25 Si1 113.4(4) . . ?
C26 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
Si1 C25 H25 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 116.2(6) . . ?
C29 C28 Si1 118.9(5) . . ?
C30 C28 Si1 114.1(4) . . ?
C29 C28 H28 101.1 . . ?
C30 C28 H28 101.1 . . ?
Si1 C28 H28 101.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.3(5) . . ?
C32 C31 Si1 114.5(4) . . ?
C33 C31 Si1 113.1(4) . . ?
C32 C31 H31 106.1 . . ?
C33 C31 H31 106.1 . . ?
Si1 C31 H31 106.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C20 174.9(5) . . ?
C34 C35 Si2 175.1(4) . . ?
C37 C36 C38 108.9(5) . . ?
C37 C36 Si2 111.0(4) . . ?
C38 C36 Si2 112.7(4) . . ?
C37 C36 H36 108.0 . . ?
C38 C36 H36 108.0 . . ?
Si2 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 111.5(5) . . ?
C40 C39 Si2 113.3(4) . . ?
C41 C39 Si2 115.3(4) . . ?
C40 C39 H39 105.2 . . ?
C41 C39 H39 105.2 . . ?
Si2 C39 H39 105.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C43 110.7(4) . . ?
C44 C42 Si2 114.4(4) . . ?
C43 C42 Si2 112.2(4) . . ?
C44 C42 H42 106.3 . . ?
C43 C42 H42 106.3 . . ?
Si2 C42 H42 106.3 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C66 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C66 C45 H45 120.0 . . ?
C45 C46 C47 121.9(4) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.8(4) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
N5 C49 C48 120.0(4) . . ?
N5 C49 C66 120.5(4) . . ?
C48 C49 C66 119.4(4) . . ?
N5 C50 C51 118.5(4) . . ?
N5 C50 C65 122.0(4) . . ?
C51 C50 C65 119.5(4) . . ?
C52 C51 C67 120.0(4) . . ?
C52 C51 C50 119.4(4) . . ?
C67 C51 C50 120.3(4) . . ?
N6 C52 C51 118.7(4) . . ?
N6 C52 C63 120.7(4) . . ?
C51 C52 C63 120.7(4) . . ?
N6 C53 C62 122.1(4) . . ?
N6 C53 C54 117.7(4) . . ?
C62 C53 C54 120.2(4) . . ?
O3 C54 C55 122.1(4) . . ?
O3 C54 C53 120.3(4) . . ?
C55 C54 C53 117.6(4) . . ?
C56 C55 C60 118.8(4) . . ?
C56 C55 C54 119.3(4) . . ?
C60 C55 C54 121.9(4) . . ?
C57 C56 C55 120.5(5) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.7(4) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 119.6(4) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 120.7(5) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
C59 C60 C55 119.7(4) . . ?
C59 C60 C61 118.7(4) . . ?
C55 C60 C61 121.5(4) . . ?
O4 C61 C60 122.4(4) . . ?
O4 C61 C62 119.9(4) . . ?
C60 C61 C62 117.7(4) . . ?
N7 C62 C53 121.8(4) . . ?
N7 C62 C61 117.3(4) . . ?
C53 C62 C61 120.8(4) . . ?
N7 C63 C64 118.8(4) . . ?
N7 C63 C52 120.4(4) . . ?
C64 C63 C52 120.7(4) . . ?
C63 C64 C65 119.1(4) . . ?
C63 C64 C78 120.9(4) . . ?
C65 C64 C78 120.0(4) . . ?
N8 C65 C64 119.0(4) . . ?
N8 C65 C50 120.4(4) . . ?
C64 C65 C50 120.6(4) . . ?
N8 C66 C45 119.3(4) . . ?
N8 C66 C49 122.6(4) . . ?
C45 C66 C49 118.1(4) . . ?
C68 C67 C51 174.8(5) . . ?
C67 C68 Si3 169.3(4) . . ?
C71 C69 C70 111.1(4) . . ?
C71 C69 Si3 113.2(4) . . ?
C70 C69 Si3 114.0(4) . . ?
C71 C69 H69 105.9 . . ?
C70 C69 H69 105.9 . . ?
Si3 C69 H69 105.9 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C74 110.3(4) . . ?
C73 C72 Si3 114.5(4) . . ?
C74 C72 Si3 113.5(4) . . ?
C73 C72 H72 105.9 . . ?
C74 C72 H72 105.9 . . ?
Si3 C72 H72 105.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C77 108.6(4) . . ?
C76 C75 Si3 112.7(3) . . ?
C77 C75 Si3 110.8(4) . . ?
C76 C75 H75 108.2 . . ?
C77 C75 H75 108.2 . . ?
Si3 C75 H75 108.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C64 179.4(5) . . ?
C78 C79 Si4 176.2(4) . . ?
C81 C80 C82 111.5(5) . . ?
C81 C80 Si4 112.4(4) . . ?
C82 C80 Si4 110.3(4) . . ?
C81 C80 H80 107.5 . . ?
C82 C80 H80 107.5 . . ?
Si4 C80 H80 107.5 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C85 C83 C84 110.8(4) . . ?
C85 C83 Si4 113.0(4) . . ?
C84 C83 Si4 113.5(4) . . ?
C85 C83 H83 106.3 . . ?
C84 C83 H83 106.3 . . ?
Si4 C83 H83 106.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C88 C86 C87 110.5(5) . . ?
C88 C86 Si4 116.0(4) . . ?
C87 C86 Si4 113.0(4) . . ?
C88 C86 H86 105.5 . . ?
C87 C86 H86 105.5 . . ?
Si4 C86 H86 105.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C89 C110 120.4(4) . . ?
C90 C89 H89 119.8 . . ?
C110 C89 H89 119.8 . . ?
C89 C90 C91 121.1(4) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C92 C91 C90 121.1(4) . . ?
C92 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C91 C92 C93 119.6(5) . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
N9 C93 C92 119.1(4) . . ?
N9 C93 C110 121.2(4) . . ?
C92 C93 C110 119.7(4) . . ?
N9 C94 C109 122.1(4) . . ?
N9 C94 C95 117.2(4) . . ?
C109 C94 C95 120.6(4) . . ?
C96 C95 C111 120.9(4) . . ?
C96 C95 C94 118.2(4) . . ?
C111 C95 C94 120.8(4) . . ?
N10 C96 C95 118.2(4) . . ?
N10 C96 C107 120.3(4) . . ?
C95 C96 C107 121.5(4) . . ?
N10 C97 C106 122.3(4) . . ?
N10 C97 C98 116.6(4) . . ?
C106 C97 C98 121.1(4) . . ?
O5 C98 C99 122.3(4) . . ?
O5 C98 C97 120.4(4) . . ?
C99 C98 C97 117.3(4) . . ?
C100 C99 C104 119.3(4) . . ?
C100 C99 C98 118.7(4) . . ?
C104 C99 C98 121.9(4) . . ?
C101 C100 C99 120.2(5) . . ?
C101 C100 H100 119.9 . . ?
C99 C100 H100 119.9 . . ?
C100 C101 C102 120.1(4) . . ?
C100 C101 H101 120.0 . . ?
C102 C101 H101 120.0 . . ?
C103 C102 C101 120.4(4) . . ?
C103 C102 H102 119.8 . . ?
C101 C102 H102 119.8 . . ?
C102 C103 C104 120.2(5) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C103 C104 C99 119.8(4) . . ?
C103 C104 C105 118.3(4) . . ?
C99 C104 C105 121.9(4) . . ?
O6 C105 C104 122.0(4) . . ?
O6 C105 C106 120.9(4) . . ?
C104 C105 C106 117.1(4) . . ?
N11 C106 C97 122.2(4) . . ?
N11 C106 C105 117.2(4) . . ?
C97 C106 C105 120.6(4) . . ?
N11 C107 C108 118.5(4) . . ?
N11 C107 C96 121.3(4) . . ?
C108 C107 C96 120.2(4) . . ?
C107 C108 C109 119.0(4) . . ?
C107 C108 C122 120.1(4) . . ?
C109 C108 C122 120.8(4) . . ?
N12 C109 C108 118.5(4) . . ?
N12 C109 C94 121.1(4) . . ?
C108 C109 C94 120.4(4) . . ?
N12 C110 C89 119.7(4) . . ?
N12 C110 C93 122.3(4) . . ?
C89 C110 C93 118.0(4) . . ?
C112 C111 C95 177.4(5) . . ?
C111 C112 Si5 171.6(4) . . ?
C114 C113 C115 110.2(4) . . ?
C114 C113 Si5 114.2(4) . . ?
C115 C113 Si5 111.6(4) . . ?
C114 C113 H113 106.8 . . ?
C115 C113 H113 106.8 . . ?
Si5 C113 H113 106.8 . . ?
C113 C114 H11A 109.5 . . ?
C113 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C113 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C118 C116 C117 107.7(5) . . ?
C118 C116 Si5 113.9(4) . . ?
C117 C116 Si5 114.1(4) . . ?
C118 C116 H116 106.9 . . ?
C117 C116 H116 106.9 . . ?
Si5 C116 H116 106.9 . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C116 C118 H11J 109.5 . . ?
C116 C118 H11K 109.5 . . ?
H11J C118 H11K 109.5 . . ?
C116 C118 H11L 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C121 C119 C120 108.6(5) . . ?
C121 C119 Si5 112.5(4) . . ?
C120 C119 Si5 113.3(4) . . ?
C121 C119 H119 107.3 . . ?
C120 C119 H119 107.3 . . ?
Si5 C119 H119 107.3 . . ?
C119 C120 H12A 109.5 . . ?
C119 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C119 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C119 C121 H12D 109.5 . . ?
C119 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C119 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C123 C122 C108 177.3(5) . . ?
C122 C123 Si6 176.1(4) . . ?
C126 C124 C125 110.8(5) . . ?
C126 C124 Si6 112.2(4) . . ?
C125 C124 Si6 110.0(4) . . ?
C126 C124 H124 107.9 . . ?
C125 C124 H124 107.9 . . ?
Si6 C124 H124 107.9 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
H12G C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?
C129 C127 C128 110.6(5) . . ?
C129 C127 Si6 114.2(4) . . ?
C128 C127 Si6 114.0(4) . . ?
C129 C127 H127 105.7 . . ?
C128 C127 H127 105.7 . . ?
Si6 C127 H127 105.7 . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C127 C129 H12P 109.5 . . ?
C127 C129 H12Q 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
C127 C129 H12R 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
C131 C130 C132 111.3(5) . . ?
C131 C130 Si6 111.8(4) . . ?
C132 C130 Si6 114.2(4) . . ?
C131 C130 H130 106.3 . . ?
C132 C130 H130 106.3 . . ?
Si6 C130 H130 106.3 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 C132 H13D 109.5 . . ?
C130 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C130 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C134 C133 C154 119.8(4) . . ?
C134 C133 H133 120.1 . . ?
C154 C133 H133 120.1 . . ?
C133 C134 C135 121.0(4) . . ?
C133 C134 H134 119.5 . . ?
C135 C134 H134 119.5 . . ?
C136 C135 C134 121.6(4) . . ?
C136 C135 H135 119.2 . . ?
C134 C135 H135 119.2 . . ?
C135 C136 C137 119.8(4) . . ?
C135 C136 H136 120.1 . . ?
C137 C136 H136 120.1 . . ?
N13 C137 C136 119.3(4) . . ?
N13 C137 C154 122.0(4) . . ?
C136 C137 C154 118.6(4) . . ?
N13 C138 C139 118.5(4) . . ?
N13 C138 C153 120.6(4) . . ?
C139 C138 C153 120.9(4) . . ?
C140 C139 C138 119.1(4) . . ?
C140 C139 C155 120.0(4) . . ?
C138 C139 C155 120.6(4) . . ?
N14 C140 C139 119.2(4) . . ?
N14 C140 C151 120.3(4) . . ?
C139 C140 C151 120.5(4) . . ?
N14 C141 C150 121.6(4) . . ?
N14 C141 C142 117.2(4) . . ?
C150 C141 C142 121.1(4) . . ?
O7 C142 C143 122.2(4) . . ?
O7 C142 C141 120.6(4) . . ?
C143 C142 C141 117.2(4) . . ?
C144 C143 C148 119.9(4) . . ?
C144 C143 C142 118.3(4) . . ?
C148 C143 C142 121.8(4) . . ?
C145 C144 C143 120.6(5) . . ?
C145 C144 H144 119.7 . . ?
C143 C144 H144 119.7 . . ?
C144 C145 C146 119.4(4) . . ?
C144 C145 H145 120.3 . . ?
C146 C145 H145 120.3 . . ?
C147 C146 C145 121.2(4) . . ?
C147 C146 H146 119.4 . . ?
C145 C146 H146 119.4 . . ?
C146 C147 C148 119.9(5) . . ?
C146 C147 H147 120.1 . . ?
C148 C147 H147 120.1 . . ?
C147 C148 C143 119.0(4) . . ?
C147 C148 C149 118.6(4) . . ?
C143 C148 C149 122.4(4) . . ?
O8 C149 C148 122.7(4) . . ?
O8 C149 C150 120.3(4) . . ?
C148 C149 C150 117.0(4) . . ?
N15 C150 C141 123.1(4) . . ?
N15 C150 C149 116.4(4) . . ?
C141 C150 C149 120.5(4) . . ?
N15 C151 C152 118.9(4) . . ?
N15 C151 C140 121.0(4) . . ?
C152 C151 C140 120.1(4) . . ?
C151 C152 C153 119.2(4) . . ?
C151 C152 C166 120.8(4) . . ?
C153 C152 C166 119.9(4) . . ?
N16 C153 C152 117.4(4) . . ?
N16 C153 C138 122.6(4) . . ?
C152 C153 C138 120.0(4) . . ?
N16 C154 C133 119.1(4) . . ?
N16 C154 C137 121.7(4) . . ?
C133 C154 C137 119.2(4) . . ?
C156 C155 C139 172.7(5) . . ?
C155 C156 Si7 167.1(4) . . ?
C159 C157 C158 112.3(6) . . ?
C159 C157 Si7 113.2(4) . . ?
C158 C157 Si7 114.3(4) . . ?
C159 C157 H157 105.3 . . ?
C158 C157 H157 105.3 . . ?
Si7 C157 H157 105.3 . . ?
C157 C158 H15A 109.5 . . ?
C157 C158 H15B 109.5 . . ?
H15A C158 H15B 109.5 . . ?
C157 C158 H15C 109.5 . . ?
H15A C158 H15C 109.5 . . ?
H15B C158 H15C 109.5 . . ?
C157 C159 H15D 109.5 . . ?
C157 C159 H15E 109.5 . . ?
H15D C159 H15E 109.5 . . ?
C157 C159 H15F 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
C162 C160 C161 109.4(4) . . ?
C162 C160 Si7 112.3(3) . . ?
C161 C160 Si7 111.7(4) . . ?
C162 C160 H160 107.7 . . ?
C161 C160 H160 107.7 . . ?
Si7 C160 H160 107.7 . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C160 C162 H16D 109.5 . . ?
C160 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C160 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C164 C163 C165 111.1(5) . . ?
C164 C163 Si7 113.4(4) . . ?
C165 C163 Si7 114.0(4) . . ?
C164 C163 H163 105.8 . . ?
C165 C163 H163 105.8 . . ?
Si7 C163 H163 105.8 . . ?
C163 C164 H16G 109.5 . . ?
C163 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C163 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C163 C165 H16J 109.5 . . ?
C163 C165 H16K 109.5 . . ?
H16J C165 H16K 109.5 . . ?
C163 C165 H16L 109.5 . . ?
H16J C165 H16L 109.5 . . ?
H16K C165 H16L 109.5 . . ?
C167 C166 C152 175.2(5) . . ?
C166 C167 Si8 171.5(4) . . ?
C169 C168 C170 110.9(4) . . ?
C169 C168 Si8 112.8(3) . . ?
C170 C168 Si8 113.4(4) . . ?
C169 C168 H168 106.4 . . ?
C170 C168 H168 106.4 . . ?
Si8 C168 H168 106.4 . . ?
C168 C169 H16M 109.5 . . ?
C168 C169 H16N 109.5 . . ?
H16M C169 H16N 109.5 . . ?
C168 C169 H16O 109.5 . . ?
H16M C169 H16O 109.5 . . ?
H16N C169 H16O 109.5 . . ?
C168 C170 H17A 109.5 . . ?
C168 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C168 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
C173 C171 C172 111.2(5) . . ?
C173 C171 Si8 113.5(5) . . ?
C172 C171 Si8 114.8(4) . . ?
C173 C171 H171 105.5 . . ?
C172 C171 H171 105.5 . . ?
Si8 C171 H171 105.5 . . ?
C171 C172 H17D 109.5 . . ?
C171 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C171 C173 H17G 109.5 . . ?
C171 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C171 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C176 C174 C175 110.3(5) . . ?
C176 C174 Si8 112.8(4) . . ?
C175 C174 Si8 110.4(4) . . ?
C176 C174 H174 107.7 . . ?
C175 C174 H174 107.7 . . ?
Si8 C174 H174 107.7 . . ?
C174 C175 H17J 109.5 . . ?
C174 C175 H17K 109.5 . . ?
H17J C175 H17K 109.5 . . ?
C174 C175 H17L 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
C174 C176 H17M 109.5 . . ?
C174 C176 H17N 109.5 . . ?
H17M C176 H17N 109.5 . . ?
C174 C176 H17O 109.5 . . ?
H17M C176 H17O 109.5 . . ?
H17N C176 H17O 109.5 . . ?
O9 C177 H17P 109.5 . . ?
O9 C177 H17Q 109.5 . . ?
H17P C177 H17Q 109.5 . . ?
O9 C177 H17R 109.5 . . ?
H17P C177 H17R 109.5 . . ?
H17Q C177 H17R 109.5 . . ?
C5 N1 C6 116.8(4) . . ?
C9 N2 C8 117.3(4) . . ?
C18 N3 C19 117.2(4) . . ?
C21 N4 C22 117.0(4) . . ?
C49 N5 C50 117.6(4) . . ?
C53 N6 C52 117.2(4) . . ?
C62 N7 C63 117.4(4) . . ?
C66 N8 C65 117.0(4) . . ?
C93 N9 C94 116.4(4) . . ?
C97 N10 C96 117.4(4) . . ?
C106 N11 C107 116.4(4) . . ?
C110 N12 C109 116.9(4) . . ?
C137 N13 C138 116.7(4) . . ?
C141 N14 C140 117.1(4) . . ?
C150 N15 C151 116.9(4) . . ?
C154 N16 C153 116.3(4) . . ?
C177 O9 H9 109.5 . . ?
C24 Si1 C25 106.4(2) . . ?
C24 Si1 C31 106.2(2) . . ?
C25 Si1 C31 109.8(2) . . ?
C24 Si1 C28 107.6(2) . . ?
C25 Si1 C28 108.8(3) . . ?
C31 Si1 C28 117.5(3) . . ?
C35 Si2 C42 106.4(2) . . ?
C35 Si2 C36 104.8(2) . . ?
C42 Si2 C36 110.2(2) . . ?
C35 Si2 C39 105.7(2) . . ?
C42 Si2 C39 116.8(2) . . ?
C36 Si2 C39 111.9(2) . . ?
C68 Si3 C69 108.2(2) . . ?
C68 Si3 C72 103.6(2) . . ?
C69 Si3 C72 116.9(2) . . ?
C68 Si3 C75 105.8(2) . . ?
C69 Si3 C75 110.6(2) . . ?
C72 Si3 C75 111.0(2) . . ?
C79 Si4 C86 107.6(2) . . ?
C79 Si4 C83 106.3(2) . . ?
C86 Si4 C83 116.3(3) . . ?
C79 Si4 C80 105.5(2) . . ?
C86 Si4 C80 111.7(3) . . ?
C83 Si4 C80 108.8(2) . . ?
C112 Si5 C113 107.5(2) . . ?
C112 Si5 C119 108.7(2) . . ?
C113 Si5 C119 111.8(2) . . ?
C112 Si5 C116 105.8(2) . . ?
C113 Si5 C116 112.0(3) . . ?
C119 Si5 C116 110.8(2) . . ?
C123 Si6 C127 107.3(2) . . ?
C123 Si6 C130 108.3(2) . . ?
C127 Si6 C130 114.8(2) . . ?
C123 Si6 C124 105.0(2) . . ?
C127 Si6 C124 110.3(3) . . ?
C130 Si6 C124 110.5(3) . . ?
C156 Si7 C160 105.2(2) . . ?
C156 Si7 C163 108.4(2) . . ?
C160 Si7 C163 110.9(2) . . ?
C156 Si7 C157 105.7(2) . . ?
C160 Si7 C157 109.0(2) . . ?
C163 Si7 C157 116.9(2) . . ?
C167 Si8 C168 107.1(2) . . ?
C167 Si8 C174 104.9(2) . . ?
C168 Si8 C174 112.4(2) . . ?
C167 Si8 C171 103.9(2) . . ?
C168 Si8 C171 116.8(2) . . ?
C174 Si8 C171 110.6(3) . . ?
C178 O10 H10 109.5 . . ?
O10 C178 H17S 109.5 . . ?
O10 C178 H17T 109.5 . . ?
H17S C178 H17T 109.5 . . ?
O10 C178 H17U 109.5 . . ?
H17S C178 H17U 109.5 . . ?
H17T C178 H17U 109.5 . . ?

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
C22 C1 C2 C3 -0.5(7) . . . . ?
C1 C2 C3 C4 0.5(7) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 N1 179.6(4) . . . . ?
C3 C4 C5 C22 -0.3(7) . . . . ?
N1 C6 C7 C8 -179.6(4) . . . . ?
C21 C6 C7 C8 2.3(6) . . . . ?
N1 C6 C7 C23 3.8(6) . . . . ?
C21 C6 C7 C23 -174.3(4) . . . . ?
C6 C7 C8 N2 -179.2(4) . . . . ?
C23 C7 C8 N2 -2.6(6) . . . . ?
C6 C7 C8 C19 -1.5(6) . . . . ?
C23 C7 C8 C19 175.1(4) . . . . ?
N2 C9 C10 O1 2.4(6) . . . . ?
C18 C9 C10 O1 -174.9(4) . . . . ?
N2 C9 C10 C11 -179.4(4) . . . . ?
C18 C9 C10 C11 3.2(6) . . . . ?
O1 C10 C11 C12 -3.2(7) . . . . ?
C9 C10 C11 C12 178.6(4) . . . . ?
O1 C10 C11 C16 174.8(4) . . . . ?
C9 C10 C11 C16 -3.4(6) . . . . ?
C16 C11 C12 C13 -0.7(7) . . . . ?
C10 C11 C12 C13 177.3(4) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C13 C14 C15 -0.9(7) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C15 C16 C11 -0.6(6) . . . . ?
C14 C15 C16 C17 177.9(4) . . . . ?
C12 C11 C16 C15 0.6(6) . . . . ?
C10 C11 C16 C15 -177.3(4) . . . . ?
C12 C11 C16 C17 -177.8(4) . . . . ?
C10 C11 C16 C17 4.2(6) . . . . ?
C15 C16 C17 O2 -3.8(6) . . . . ?
C11 C16 C17 O2 174.7(4) . . . . ?
C15 C16 C17 C18 177.1(4) . . . . ?
C11 C16 C17 C18 -4.5(6) . . . . ?
N2 C9 C18 N3 -2.3(6) . . . . ?
C10 C9 C18 N3 174.9(4) . . . . ?
N2 C9 C18 C17 179.0(4) . . . . ?
C10 C9 C18 C17 -3.8(6) . . . . ?
O2 C17 C18 N3 6.3(6) . . . . ?
C16 C17 C18 N3 -174.6(4) . . . . ?
O2 C17 C18 C9 -174.9(4) . . . . ?
C16 C17 C18 C9 4.2(6) . . . . ?
N2 C8 C19 N3 -2.4(6) . . . . ?
C7 C8 C19 N3 180.0(4) . . . . ?
N2 C8 C19 C20 175.5(4) . . . . ?
C7 C8 C19 C20 -2.1(6) . . . . ?
N3 C19 C20 C34 5.1(6) . . . . ?
C8 C19 C20 C34 -172.8(4) . . . . ?
N3 C19 C20 C21 -177.2(4) . . . . ?
C8 C19 C20 C21 4.8(6) . . . . ?
C19 C20 C21 N4 177.5(4) . . . . ?
C34 C20 C21 N4 -4.9(6) . . . . ?
C19 C20 C21 C6 -4.0(6) . . . . ?
C34 C20 C21 C6 173.7(4) . . . . ?
N1 C6 C21 N4 0.9(6) . . . . ?
C7 C6 C21 N4 178.9(4) . . . . ?
N1 C6 C21 C20 -177.6(4) . . . . ?
C7 C6 C21 C20 0.4(6) . . . . ?
C2 C1 C22 N4 178.6(4) . . . . ?
C2 C1 C22 C5 0.1(6) . . . . ?
N1 C5 C22 N4 1.9(6) . . . . ?
C4 C5 C22 N4 -178.2(4) . . . . ?
N1 C5 C22 C1 -179.6(4) . . . . ?
C4 C5 C22 C1 0.3(6) . . . . ?
C66 C45 C46 C47 -0.3(7) . . . . ?
C45 C46 C47 C48 0.3(7) . . . . ?
C46 C47 C48 C49 0.2(7) . . . . ?
C47 C48 C49 N5 -179.6(4) . . . . ?
C47 C48 C49 C66 -0.7(7) . . . . ?
N5 C50 C51 C52 179.4(4) . . . . ?
C65 C50 C51 C52 0.2(6) . . . . ?
N5 C50 C51 C67 4.5(6) . . . . ?
C65 C50 C51 C67 -174.7(4) . . . . ?
C67 C51 C52 N6 -7.6(6) . . . . ?
C50 C51 C52 N6 177.5(4) . . . . ?
C67 C51 C52 C63 172.3(4) . . . . ?
C50 C51 C52 C63 -2.6(6) . . . . ?
N6 C53 C54 O3 -3.1(6) . . . . ?
C62 C53 C54 O3 178.4(4) . . . . ?
N6 C53 C54 C55 178.1(4) . . . . ?
C62 C53 C54 C55 -0.4(6) . . . . ?
O3 C54 C55 C56 1.0(6) . . . . ?
C53 C54 C55 C56 179.8(4) . . . . ?
O3 C54 C55 C60 -178.8(4) . . . . ?
C53 C54 C55 C60 0.0(6) . . . . ?
C60 C55 C56 C57 0.7(7) . . . . ?
C54 C55 C56 C57 -179.1(4) . . . . ?
C55 C56 C57 C58 0.2(7) . . . . ?
C56 C57 C58 C59 -1.5(7) . . . . ?
C57 C58 C59 C60 2.0(7) . . . . ?
C58 C59 C60 C55 -1.2(7) . . . . ?
C58 C59 C60 C61 -178.9(4) . . . . ?
C56 C55 C60 C59 -0.2(7) . . . . ?
C54 C55 C60 C59 179.6(4) . . . . ?
C56 C55 C60 C61 177.4(4) . . . . ?
C54 C55 C60 C61 -2.8(7) . . . . ?
C59 C60 C61 O4 2.8(7) . . . . ?
C55 C60 C61 O4 -174.8(5) . . . . ?
C59 C60 C61 C62 -176.6(4) . . . . ?
C55 C60 C61 C62 5.7(7) . . . . ?
N6 C53 C62 N7 4.0(7) . . . . ?
C54 C53 C62 N7 -177.6(4) . . . . ?
N6 C53 C62 C61 -174.9(4) . . . . ?
C54 C53 C62 C61 3.5(6) . . . . ?
O4 C61 C62 N7 -4.5(7) . . . . ?
C60 C61 C62 N7 175.0(4) . . . . ?
O4 C61 C62 C53 174.4(4) . . . . ?
C60 C61 C62 C53 -6.1(6) . . . . ?
N6 C52 C63 N7 6.1(6) . . . . ?
C51 C52 C63 N7 -173.7(4) . . . . ?
N6 C52 C63 C64 -177.0(4) . . . . ?
C51 C52 C63 C64 3.1(6) . . . . ?
N7 C63 C64 C65 175.9(4) . . . . ?
C52 C63 C64 C65 -1.0(6) . . . . ?
N7 C63 C64 C78 -3.1(6) . . . . ?
C52 C63 C64 C78 180.0(4) . . . . ?
C63 C64 C65 N8 -179.1(4) . . . . ?
C78 C64 C65 N8 -0.1(6) . . . . ?
C63 C64 C65 C50 -1.4(6) . . . . ?
C78 C64 C65 C50 177.6(4) . . . . ?
N5 C50 C65 N8 0.3(6) . . . . ?
C51 C50 C65 N8 179.5(4) . . . . ?
N5 C50 C65 C64 -177.4(4) . . . . ?
C51 C50 C65 C64 1.9(6) . . . . ?
C46 C45 C66 N8 179.7(4) . . . . ?
C46 C45 C66 C49 -0.3(6) . . . . ?
N5 C49 C66 N8 -0.3(6) . . . . ?
C48 C49 C66 N8 -179.2(4) . . . . ?
N5 C49 C66 C45 179.6(4) . . . . ?
C48 C49 C66 C45 0.7(6) . . . . ?
C110 C89 C90 C91 0.4(8) . . . . ?
C89 C90 C91 C92 -0.3(8) . . . . ?
C90 C91 C92 C93 -0.2(7) . . . . ?
C91 C92 C93 N9 179.3(4) . . . . ?
C91 C92 C93 C110 0.5(7) . . . . ?
N9 C94 C95 C96 179.8(4) . . . . ?
C109 C94 C95 C96 -1.9(6) . . . . ?
N9 C94 C95 C111 -2.3(6) . . . . ?
C109 C94 C95 C111 176.1(4) . . . . ?
C111 C95 C96 N10 4.2(6) . . . . ?
C94 C95 C96 N10 -177.9(4) . . . . ?
C111 C95 C96 C107 -175.1(4) . . . . ?
C94 C95 C96 C107 2.9(6) . . . . ?
N10 C97 C98 O5 4.2(6) . . . . ?
C106 C97 C98 O5 -177.2(4) . . . . ?
N10 C97 C98 C99 -176.5(4) . . . . ?
C106 C97 C98 C99 2.1(6) . . . . ?
O5 C98 C99 C100 -3.0(7) . . . . ?
C97 C98 C99 C100 177.7(4) . . . . ?
O5 C98 C99 C104 177.0(4) . . . . ?
C97 C98 C99 C104 -2.2(6) . . . . ?
C104 C99 C100 C101 -1.4(6) . . . . ?
C98 C99 C100 C101 178.7(4) . . . . ?
C99 C100 C101 C102 1.6(7) . . . . ?
C100 C101 C102 C103 -0.9(7) . . . . ?
C101 C102 C103 C104 -0.1(7) . . . . ?
C102 C103 C104 C99 0.3(7) . . . . ?
C102 C103 C104 C105 179.2(4) . . . . ?
C100 C99 C104 C103 0.4(7) . . . . ?
C98 C99 C104 C103 -179.7(4) . . . . ?
C100 C99 C104 C105 -178.5(4) . . . . ?
C98 C99 C104 C105 1.4(7) . . . . ?
C103 C104 C105 O6 0.3(7) . . . . ?
C99 C104 C105 O6 179.2(4) . . . . ?
C103 C104 C105 C106 -179.4(4) . . . . ?
C99 C104 C105 C106 -0.4(6) . . . . ?
N10 C97 C106 N11 -1.8(7) . . . . ?
C98 C97 C106 N11 179.7(4) . . . . ?
N10 C97 C106 C105 177.3(4) . . . . ?
C98 C97 C106 C105 -1.2(6) . . . . ?
O6 C105 C106 N11 -0.2(7) . . . . ?
C104 C105 C106 N11 179.5(4) . . . . ?
O6 C105 C106 C97 -179.4(4) . . . . ?
C104 C105 C106 C97 0.3(6) . . . . ?
N10 C96 C107 N11 -1.9(6) . . . . ?
C95 C96 C107 N11 177.3(4) . . . . ?
N10 C96 C107 C108 179.5(4) . . . . ?
C95 C96 C107 C108 -1.3(6) . . . . ?
N11 C107 C108 C109 -180.0(4) . . . . ?
C96 C107 C108 C109 -1.4(6) . . . . ?
N11 C107 C108 C122 -3.5(6) . . . . ?
C96 C107 C108 C122 175.1(4) . . . . ?
C107 C108 C109 N12 -179.1(4) . . . . ?
C122 C108 C109 N12 4.5(6) . . . . ?
C107 C108 C109 C94 2.4(6) . . . . ?
C122 C108 C109 C94 -174.1(4) . . . . ?
N9 C94 C109 N12 -1.0(6) . . . . ?
C95 C94 C109 N12 -179.3(4) . . . . ?
N9 C94 C109 C108 177.5(4) . . . . ?
C95 C94 C109 C108 -0.7(6) . . . . ?
C90 C89 C110 N12 -178.7(5) . . . . ?
C90 C89 C110 C93 -0.1(7) . . . . ?
N9 C93 C110 N12 -0.6(7) . . . . ?
C92 C93 C110 N12 178.1(4) . . . . ?
N9 C93 C110 C89 -179.0(4) . . . . ?
C92 C93 C110 C89 -0.4(6) . . . . ?
C154 C133 C134 C135 0.2(7) . . . . ?
C133 C134 C135 C136 0.4(7) . . . . ?
C134 C135 C136 C137 -0.5(7) . . . . ?
C135 C136 C137 N13 179.1(4) . . . . ?
C135 C136 C137 C154 0.0(7) . . . . ?
N13 C138 C139 C140 177.5(4) . . . . ?
C153 C138 C139 C140 -5.1(6) . . . . ?
N13 C138 C139 C155 -9.1(6) . . . . ?
C153 C138 C139 C155 168.3(4) . . . . ?
C138 C139 C140 N14 -179.6(4) . . . . ?
C155 C139 C140 N14 7.0(6) . . . . ?
C138 C139 C140 C151 2.8(6) . . . . ?
C155 C139 C140 C151 -170.6(4) . . . . ?
N14 C141 C142 O7 -1.9(6) . . . . ?
C150 C141 C142 O7 176.6(4) . . . . ?
N14 C141 C142 C143 178.6(4) . . . . ?
C150 C141 C142 C143 -3.0(6) . . . . ?
O7 C142 C143 C144 0.9(7) . . . . ?
C141 C142 C143 C144 -179.6(4) . . . . ?
O7 C142 C143 C148 -177.7(4) . . . . ?
C141 C142 C143 C148 1.9(6) . . . . ?
C148 C143 C144 C145 -0.7(7) . . . . ?
C142 C143 C144 C145 -179.3(4) . . . . ?
C143 C144 C145 C146 0.1(7) . . . . ?
C144 C145 C146 C147 0.8(7) . . . . ?
C145 C146 C147 C148 -1.2(7) . . . . ?
C146 C147 C148 C143 0.6(6) . . . . ?
C146 C147 C148 C149 -179.6(4) . . . . ?
C144 C143 C148 C147 0.3(6) . . . . ?
C142 C143 C148 C147 178.8(4) . . . . ?
C144 C143 C148 C149 -179.4(4) . . . . ?
C142 C143 C148 C149 -0.9(7) . . . . ?
C147 C148 C149 O8 1.7(6) . . . . ?
C143 C148 C149 O8 -178.6(4) . . . . ?
C147 C148 C149 C150 -178.9(4) . . . . ?
C143 C148 C149 C150 0.9(6) . . . . ?
N14 C141 C150 N15 1.8(7) . . . . ?
C142 C141 C150 N15 -176.6(4) . . . . ?
N14 C141 C150 C149 -178.5(4) . . . . ?
C142 C141 C150 C149 3.1(6) . . . . ?
O8 C149 C150 N15 -2.8(6) . . . . ?
C148 C149 C150 N15 177.8(4) . . . . ?
O8 C149 C150 C141 177.5(4) . . . . ?
C148 C149 C150 C141 -2.0(6) . . . . ?
N14 C140 C151 N15 3.5(6) . . . . ?
C139 C140 C151 N15 -178.9(4) . . . . ?
N14 C140 C151 C152 -175.9(4) . . . . ?
C139 C140 C151 C152 1.6(6) . . . . ?
N15 C151 C152 C153 176.8(4) . . . . ?
C140 C151 C152 C153 -3.8(6) . . . . ?
N15 C151 C152 C166 -7.2(6) . . . . ?
C140 C151 C152 C166 172.2(4) . . . . ?
C151 C152 C153 N16 -180.0(4) . . . . ?
C166 C152 C153 N16 4.0(6) . . . . ?
C151 C152 C153 C138 1.5(6) . . . . ?
C166 C152 C153 C138 -174.5(4) . . . . ?
N13 C138 C153 N16 1.9(6) . . . . ?
C139 C138 C153 N16 -175.5(4) . . . . ?
N13 C138 C153 C152 -179.7(4) . . . . ?
C139 C138 C153 C152 2.9(6) . . . . ?
C134 C133 C154 N16 180.0(4) . . . . ?
C134 C133 C154 C137 -0.7(6) . . . . ?
N13 C137 C154 N16 0.8(7) . . . . ?
C136 C137 C154 N16 180.0(4) . . . . ?
N13 C137 C154 C133 -178.5(4) . . . . ?
C136 C137 C154 C133 0.6(6) . . . . ?
C4 C5 N1 C6 179.7(4) . . . . ?
C22 C5 N1 C6 -0.4(6) . . . . ?
C7 C6 N1 C5 -179.0(4) . . . . ?
C21 C6 N1 C5 -0.9(6) . . . . ?
C18 C9 N2 C8 -0.7(6) . . . . ?
C10 C9 N2 C8 -178.0(4) . . . . ?
C7 C8 N2 C9 -179.4(4) . . . . ?
C19 C8 N2 C9 2.9(6) . . . . ?
C9 C18 N3 C19 2.8(6) . . . . ?
C17 C18 N3 C19 -178.4(4) . . . . ?
C20 C19 N3 C18 -178.5(4) . . . . ?
C8 C19 N3 C18 -0.6(6) . . . . ?
C20 C21 N4 C22 179.1(4) . . . . ?
C6 C21 N4 C22 0.6(6) . . . . ?
C1 C22 N4 C21 179.6(4) . . . . ?
C5 C22 N4 C21 -1.9(6) . . . . ?
C48 C49 N5 C50 179.3(4) . . . . ?
C66 C49 N5 C50 0.4(6) . . . . ?
C51 C50 N5 C49 -179.6(4) . . . . ?
C65 C50 N5 C49 -0.4(6) . . . . ?
C62 C53 N6 C52 -3.2(6) . . . . ?
C54 C53 N6 C52 178.4(4) . . . . ?
C51 C52 N6 C53 178.2(4) . . . . ?
C63 C52 N6 C53 -1.6(6) . . . . ?
C53 C62 N7 C63 0.6(6) . . . . ?
C61 C62 N7 C63 179.5(4) . . . . ?
C64 C63 N7 C62 177.8(4) . . . . ?
C52 C63 N7 C62 -5.3(6) . . . . ?
C45 C66 N8 C65 -179.7(4) . . . . ?
C49 C66 N8 C65 0.3(6) . . . . ?
C64 C65 N8 C66 177.5(4) . . . . ?
C50 C65 N8 C66 -0.2(6) . . . . ?
C92 C93 N9 C94 -179.6(4) . . . . ?
C110 C93 N9 C94 -0.9(6) . . . . ?
C109 C94 N9 C93 1.7(6) . . . . ?
C95 C94 N9 C93 180.0(4) . . . . ?
C106 C97 N10 C96 1.2(6) . . . . ?
C98 C97 N10 C96 179.8(4) . . . . ?
C95 C96 N10 C97 -178.7(4) . . . . ?
C107 C96 N10 C97 0.6(6) . . . . ?
C97 C106 N11 C107 0.4(6) . . . . ?
C105 C106 N11 C107 -178.8(4) . . . . ?
C108 C107 N11 C106 179.9(4) . . . . ?
C96 C107 N11 C106 1.4(6) . . . . ?
C89 C110 N12 C109 179.7(4) . . . . ?
C93 C110 N12 C109 1.3(6) . . . . ?
C108 C109 N12 C110 -179.1(4) . . . . ?
C94 C109 N12 C110 -0.5(6) . . . . ?
C136 C137 N13 C138 179.6(4) . . . . ?
C154 C137 N13 C138 -1.3(6) . . . . ?
C139 C138 N13 C137 177.4(4) . . . . ?
C153 C138 N13 C137 0.0(6) . . . . ?
C150 C141 N14 C140 0.2(6) . . . . ?
C142 C141 N14 C140 178.7(4) . . . . ?
C139 C140 N14 C141 179.7(4) . . . . ?
C151 C140 N14 C141 -2.7(6) . . . . ?
C141 C150 N15 C151 -1.0(6) . . . . ?
C149 C150 N15 C151 179.3(3) . . . . ?
C152 C151 N15 C150 177.9(4) . . . . ?
C140 C151 N15 C150 -1.5(6) . . . . ?
C133 C154 N16 C153 -179.6(4) . . . . ?
C137 C154 N16 C153 1.0(6) . . . . ?
C152 C153 N16 C154 179.2(4) . . . . ?
C138 C153 N16 C154 -2.3(6) . . . . ?
C26 C25 Si1 C24 -58.9(4) . . . . ?
C27 C25 Si1 C24 65.7(4) . . . . ?
C26 C25 Si1 C31 55.6(4) . . . . ?
C27 C25 Si1 C31 -179.8(4) . . . . ?
C26 C25 Si1 C28 -174.6(4) . . . . ?
C27 C25 Si1 C28 -50.0(4) . . . . ?
C32 C31 Si1 C24 -60.3(5) . . . . ?
C33 C31 Si1 C24 172.3(4) . . . . ?
C32 C31 Si1 C25 -174.9(4) . . . . ?
C33 C31 Si1 C25 57.7(5) . . . . ?
C32 C31 Si1 C28 60.2(5) . . . . ?
C33 C31 Si1 C28 -67.3(5) . . . . ?
C29 C28 Si1 C24 43.1(9) . . . . ?
C30 C28 Si1 C24 -173.8(5) . . . . ?
C29 C28 Si1 C25 158.0(8) . . . . ?
C30 C28 Si1 C25 -59.0(6) . . . . ?
C29 C28 Si1 C31 -76.6(8) . . . . ?
C30 C28 Si1 C31 66.4(6) . . . . ?
C44 C42 Si2 C35 65.5(4) . . . . ?
C43 C42 Si2 C35 -167.3(4) . . . . ?
C44 C42 Si2 C36 178.7(4) . . . . ?
C43 C42 Si2 C36 -54.1(4) . . . . ?
C44 C42 Si2 C39 -52.2(4) . . . . ?
C43 C42 Si2 C39 75.0(4) . . . . ?
C37 C36 Si2 C35 -52.8(4) . . . . ?
C38 C36 Si2 C35 69.6(4) . . . . ?
C37 C36 Si2 C42 -167.0(4) . . . . ?
C38 C36 Si2 C42 -44.5(4) . . . . ?
C37 C36 Si2 C39 61.3(4) . . . . ?
C38 C36 Si2 C39 -176.3(4) . . . . ?
C40 C39 Si2 C35 170.0(5) . . . . ?
C41 C39 Si2 C35 -59.8(5) . . . . ?
C40 C39 Si2 C42 -71.9(6) . . . . ?
C41 C39 Si2 C42 58.3(5) . . . . ?
C40 C39 Si2 C36 56.5(6) . . . . ?
C41 C39 Si2 C36 -173.3(4) . . . . ?
C67 C68 Si3 C69 -165(2) . . . . ?
C67 C68 Si3 C72 -40(2) . . . . ?
C67 C68 Si3 C75 77(2) . . . . ?
C71 C69 Si3 C68 178.3(4) . . . . ?
C70 C69 Si3 C68 50.0(4) . . . . ?
C71 C69 Si3 C72 62.0(5) . . . . ?
C70 C69 Si3 C72 -66.3(4) . . . . ?
C71 C69 Si3 C75 -66.3(5) . . . . ?
C70 C69 Si3 C75 165.4(4) . . . . ?
C73 C72 Si3 C68 -64.8(4) . . . . ?
C74 C72 Si3 C68 167.3(4) . . . . ?
C73 C72 Si3 C69 54.1(4) . . . . ?
C74 C72 Si3 C69 -73.8(4) . . . . ?
C73 C72 Si3 C75 -177.8(4) . . . . ?
C74 C72 Si3 C75 54.3(4) . . . . ?
C76 C75 Si3 C68 -65.5(4) . . . . ?
C77 C75 Si3 C68 56.5(4) . . . . ?
C76 C75 Si3 C69 177.6(4) . . . . ?
C77 C75 Si3 C69 -60.5(4) . . . . ?
C76 C75 Si3 C72 46.2(5) . . . . ?
C77 C75 Si3 C72 168.1(4) . . . . ?
C88 C86 Si4 C79 -41.9(5) . . . . ?
C87 C86 Si4 C79 -171.0(4) . . . . ?
C88 C86 Si4 C83 77.1(5) . . . . ?
C87 C86 Si4 C83 -51.9(5) . . . . ?
C88 C86 Si4 C80 -157.2(4) . . . . ?
C87 C86 Si4 C80 73.7(5) . . . . ?
C85 C83 Si4 C79 66.9(4) . . . . ?
C84 C83 Si4 C79 -165.9(4) . . . . ?
C85 C83 Si4 C86 -52.9(4) . . . . ?
C84 C83 Si4 C86 74.4(4) . . . . ?
C85 C83 Si4 C80 -180.0(4) . . . . ?
C84 C83 Si4 C80 -52.7(4) . . . . ?
C114 C113 Si5 C112 -52.6(4) . . . . ?
C115 C113 Si5 C112 -178.4(4) . . . . ?
C114 C113 Si5 C119 -171.8(4) . . . . ?
C115 C113 Si5 C119 62.4(5) . . . . ?
C114 C113 Si5 C116 63.2(4) . . . . ?
C115 C113 Si5 C116 -62.6(4) . . . . ?
C121 C119 Si5 C112 35.3(5) . . . . ?
C120 C119 Si5 C112 -88.5(4) . . . . ?
C121 C119 Si5 C113 153.7(4) . . . . ?
C120 C119 Si5 C113 30.0(4) . . . . ?
C121 C119 Si5 C116 -80.6(5) . . . . ?
C120 C119 Si5 C116 155.6(4) . . . . ?
C118 C116 Si5 C112 41.5(5) . . . . ?
C117 C116 Si5 C112 -82.8(4) . . . . ?
C118 C116 Si5 C113 -75.4(5) . . . . ?
C117 C116 Si5 C113 160.4(4) . . . . ?
C118 C116 Si5 C119 159.1(4) . . . . ?
C117 C116 Si5 C119 34.8(5) . . . . ?
C129 C127 Si6 C123 -70.8(4) . . . . ?
C128 C127 Si6 C123 160.7(4) . . . . ?
C129 C127 Si6 C130 49.6(5) . . . . ?
C128 C127 Si6 C130 -78.9(5) . . . . ?
C129 C127 Si6 C124 175.3(4) . . . . ?
C128 C127 Si6 C124 46.8(5) . . . . ?
C131 C130 Si6 C123 170.6(4) . . . . ?
C132 C130 Si6 C123 43.0(5) . . . . ?
C131 C130 Si6 C127 50.7(5) . . . . ?
C132 C130 Si6 C127 -76.9(5) . . . . ?
C131 C130 Si6 C124 -74.8(5) . . . . ?
C132 C130 Si6 C124 157.6(4) . . . . ?
C126 C124 Si6 C123 58.4(5) . . . . ?
C125 C124 Si6 C123 -65.3(4) . . . . ?
C126 C124 Si6 C127 173.7(4) . . . . ?
C125 C124 Si6 C127 50.0(4) . . . . ?
C126 C124 Si6 C130 -58.2(5) . . . . ?
C125 C124 Si6 C130 178.1(4) . . . . ?
C155 C156 Si7 C160 -37.0(18) . . . . ?
C155 C156 Si7 C163 -155.7(17) . . . . ?
C155 C156 Si7 C157 78.2(18) . . . . ?
C162 C160 Si7 C156 61.8(4) . . . . ?
C161 C160 Si7 C156 -61.7(4) . . . . ?
C162 C160 Si7 C163 178.8(4) . . . . ?
C161 C160 Si7 C163 55.3(4) . . . . ?
C162 C160 Si7 C157 -51.2(4) . . . . ?
C161 C160 Si7 C157 -174.6(4) . . . . ?
C164 C163 Si7 C156 -55.1(5) . . . . ?
C165 C163 Si7 C156 176.4(4) . . . . ?
C164 C163 Si7 C160 -170.1(4) . . . . ?
C165 C163 Si7 C160 61.4(4) . . . . ?
C164 C163 Si7 C157 64.2(5) . . . . ?
C165 C163 Si7 C157 -64.3(5) . . . . ?
C159 C157 Si7 C156 -170.0(5) . . . . ?
C158 C157 Si7 C156 59.7(5) . . . . ?
C159 C157 Si7 C160 -57.4(6) . . . . ?
C158 C157 Si7 C160 172.3(5) . . . . ?
C159 C157 Si7 C163 69.3(6) . . . . ?
C158 C157 Si7 C163 -61.0(5) . . . . ?
C169 C168 Si8 C167 62.7(4) . . . . ?
C170 C168 Si8 C167 -170.2(4) . . . . ?
C169 C168 Si8 C174 177.4(4) . . . . ?
C170 C168 Si8 C174 -55.5(5) . . . . ?
C169 C168 Si8 C171 -53.2(4) . . . . ?
C170 C168 Si8 C171 73.9(4) . . . . ?
C176 C174 Si8 C167 -63.8(5) . . . . ?
C175 C174 Si8 C167 60.1(5) . . . . ?
C176 C174 Si8 C168 -179.9(4) . . . . ?
C175 C174 Si8 C168 -55.9(5) . . . . ?
C176 C174 Si8 C171 47.6(5) . . . . ?
C175 C174 Si8 C171 171.5(4) . . . . ?

_refine_diff_density_max         0.746
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_zqc38m
_audit_block_doi                 10.5517/ccdc.csd.cc1pyhmr
_database_code_depnum_ccdc_archive 'CCDC 1577485'
_audit_update_record             
;
2017-10-01 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H56 N4 O3 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         805.15

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4802(2)
_cell_length_b                   13.4831(3)
_cell_length_c                   34.2169(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.3293(7)
_cell_angle_gamma                90
_cell_volume                     4354.78(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6661
_cell_measurement_theta_min      2.5622
_cell_measurement_theta_max      26.3040
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.766
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.099
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720

_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.99

_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            32275
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       42

_refine_special_details          
;
;

_reflns_number_total             8878
_reflns_number_gt                6735
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1348
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.015
_refine_ls_number_reflns         8878
_refine_ls_number_parameters     538
_refine_ls_number_restraints     531
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+3.5745P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.417
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

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 0.61205(6) 0.21924(4) 0.61841(2) 0.01277(14) Uani d U . . 1 . .
Si Si2 0.31392(7) 0.31256(5) 0.28368(2) 0.02171(16) Uani d U . . 1 . .
C C1 0.5501(2) 0.29736(15) 0.49174(6) 0.0112(4) Uani d U . . 1 . .
C C2 0.6126(2) 0.24456(15) 0.46196(6) 0.0111(4) Uani d U . . 1 . .
C C3 0.5706(2) 0.26505(15) 0.42136(6) 0.0119(4) Uani d U . . 1 . .
C C4 0.4586(2) 0.33327(15) 0.41042(6) 0.0119(4) Uani d U . . 1 . .
C C5 0.3978(2) 0.38578(15) 0.44025(6) 0.0110(4) Uani d U . . 1 . .
C C6 0.4453(2) 0.36826(15) 0.48075(6) 0.0113(4) Uani d U . . 1 . .
C C7 0.5875(2) 0.27704(15) 0.53227(6) 0.0127(4) Uani d U . . 1 . .
C C8 0.6108(2) 0.25877(16) 0.56698(6) 0.0140(4) Uani d U . . 1 . .
C C9 0.4607(2) 0.28536(18) 0.63919(7) 0.0200(5) Uani d U . . 1 . .
H H9 0.4544 0.2607 0.6665 0.024 Uiso calc U . R 1 . .
C C10 0.3180(2) 0.2662(2) 0.61564(8) 0.0317(6) Uani d U . . 1 . .
H H10A 0.2433 0.3022 0.6277 0.048 Uiso calc U . R 1 . .
H H10B 0.2973 0.195 0.6155 0.048 Uiso calc U . R 1 . .
H H10C 0.322 0.2893 0.5886 0.048 Uiso calc U . R 1 . .
C C11 0.4869(3) 0.39783(19) 0.64122(8) 0.0283(6) Uani d U . . 1 . .
H H11A 0.4954 0.4235 0.6147 0.043 Uiso calc U . R 1 . .
H H11B 0.5747 0.4112 0.6578 0.043 Uiso calc U . R 1 . .
H H11C 0.4075 0.4305 0.6524 0.043 Uiso calc U . R 1 . .
C C12 0.5939(2) 0.07939(17) 0.61638(7) 0.0197(5) Uani d U . . 1 . .
H H12 0.6914 0.052 0.6151 0.024 Uiso calc U . R 1 . .
C C13 0.5378(4) 0.0362(2) 0.65364(8) 0.0429(8) Uani d U . . 1 . .
H H13A 0.4411 0.0599 0.6557 0.064 Uiso calc U . R 1 . .
H H13B 0.5989 0.0576 0.6768 0.064 Uiso calc U . R 1 . .
H H13C 0.5378 -0.0364 0.6522 0.064 Uiso calc U . R 1 . .
C C14 0.5038(2) 0.04088(17) 0.58011(7) 0.0211(5) Uani d U . . 1 . .
H H14A 0.5095 -0.0317 0.5793 0.032 Uiso calc U . R 1 . .
H H14B 0.5392 0.0686 0.5564 0.032 Uiso calc U . R 1 . .
H H14C 0.405 0.061 0.5814 0.032 Uiso calc U . R 1 . .
C C15 0.7856(2) 0.25687(17) 0.64517(6) 0.0166(5) Uani d U . . 1 . .
H H15 0.7949 0.3302 0.6419 0.02 Uiso calc U . R 1 . .
C C16 0.9110(2) 0.20895(19) 0.62756(8) 0.0257(5) Uani d U . . 1 . .
H H16A 0.9995 0.2377 0.6397 0.039 Uiso calc U . R 1 . .
H H16B 0.9035 0.221 0.5992 0.039 Uiso calc U . R 1 . .
H H16C 0.9106 0.1374 0.6325 0.039 Uiso calc U . R 1 . .
C C17 0.7924(3) 0.2359(2) 0.68949(7) 0.0312(6) Uani d U . . 1 . .
H H17A 0.787 0.1642 0.6938 0.047 Uiso calc U . R 1 . .
H H17B 0.7128 0.2686 0.7005 0.047 Uiso calc U . R 1 . .
H H17C 0.8818 0.2614 0.7023 0.047 Uiso calc U . R 1 . .
C C18 0.4054(2) 0.34073(16) 0.37029(6) 0.0138(4) Uani d U . . 1 . .
C C19 0.3598(2) 0.33729(16) 0.33627(6) 0.0171(5) Uani d U . . 1 . .
C C20 0.1835(3) 0.4056(2) 0.26164(7) 0.0296(6) Uani d U . . 1 . .
H H20 0.0876 0.3815 0.2672 0.036 Uiso calc U . R 1 . .
C C21 0.2003(3) 0.5080(2) 0.27921(8) 0.0370(7) Uani d U . . 1 . .
H H21A 0.2927 0.5351 0.2741 0.055 Uiso calc U . R 1 . .
H H21B 0.1941 0.5042 0.3076 0.055 Uiso calc U . R 1 . .
H H21C 0.1249 0.5512 0.2673 0.055 Uiso calc U . R 1 . .
C C22 0.1820(3) 0.4127(2) 0.21666(8) 0.0424(7) Uani d U . . 1 . .
H H22A 0.1043 0.456 0.2064 0.064 Uiso calc U . R 1 . .
H H22B 0.1686 0.3465 0.2051 0.064 Uiso calc U . R 1 . .
H H22C 0.2723 0.4403 0.2099 0.064 Uiso calc U . R 1 . .
C C23 0.2356(3) 0.1830(2) 0.28140(8) 0.0384(7) Uani d U . . 1 . .
H H23 0.3081 0.139 0.2956 0.046 Uiso calc U . R 1 . .
C C24 0.1029(4) 0.1735(3) 0.30271(11) 0.0689(12) Uani d U . . 1 . .
H H24A 0.026 0.2116 0.2887 0.103 Uiso calc U . R 1 . .
H H24B 0.1216 0.1991 0.3295 0.103 Uiso calc U . R 1 . .
H H24C 0.0754 0.1035 0.3037 0.103 Uiso calc U . R 1 . .
C C25 0.2106(3) 0.1419(2) 0.23971(9) 0.0455(8) Uani d U . . 1 . .
H H25A 0.1778 0.0731 0.2407 0.068 Uiso calc U . R 1 . .
H H25B 0.2992 0.1442 0.2271 0.068 Uiso calc U . R 1 . .
H H25C 0.1386 0.182 0.2246 0.068 Uiso calc U . R 1 . .
C C26 0.4894(3) 0.3123(2) 0.26183(7) 0.0262(5) Uani d U . . 1 . .
H H26 0.471 0.2978 0.2331 0.031 Uiso calc U . R 1 . .
C C27 0.5639(3) 0.4124(2) 0.26630(8) 0.0349(6) Uani d U . . 1 . .
H H27A 0.5839 0.428 0.2942 0.052 Uiso calc U . R 1 . .
H H27B 0.5027 0.4639 0.2536 0.052 Uiso calc U . R 1 . .
H H27C 0.653 0.4097 0.2539 0.052 Uiso calc U . R 1 . .
C C28 0.5860(3) 0.2296(2) 0.28064(8) 0.0396(7) Uani d U . . 1 . .
H H28A 0.6792 0.2335 0.2705 0.059 Uiso calc U . R 1 . .
H H28B 0.5434 0.1648 0.2742 0.059 Uiso calc U . R 1 . .
H H28C 0.5968 0.2382 0.3092 0.059 Uiso calc U . R 1 . .
C C29 0.7693(2) 0.12764(15) 0.44437(6) 0.0128(4) Uani d U . . 1 . .
C C30 0.8707(2) 0.05127(16) 0.45427(6) 0.0158(4) Uani d U . . 1 . .
H H30 0.8944 0.0337 0.481 0.019 Uiso calc U . R 1 . .
C C31 0.9333(2) 0.00382(17) 0.42548(7) 0.0199(5) Uani d U . . 1 . .
H H31 1.0 -0.0473 0.4322 0.024 Uiso calc U . R 1 . .
C C32 0.9001(2) 0.02976(18) 0.38514(7) 0.0230(5) Uani d U . . 1 . .
H H32 0.946 -0.004 0.3655 0.028 Uiso calc U . R 1 . .
C C33 0.8044(2) 0.10157(17) 0.37447(7) 0.0199(5) Uani d U . . 1 . .
H H33 0.7845 0.1183 0.3476 0.024 Uiso calc U . R 1 . .
C C34 0.7333(2) 0.15231(16) 0.40367(6) 0.0142(4) Uani d U . . 1 . .
C C35 0.2863(2) 0.48136(15) 0.49930(6) 0.0110(4) Uani d U . . 1 . .
C C36 0.2247(2) 0.53627(15) 0.53212(6) 0.0127(4) Uani d U . . 1 . .
C C37 0.1076(2) 0.60675(15) 0.52093(6) 0.0124(4) Uani d U . . 1 . .
C C38 0.0467(2) 0.65566(16) 0.55042(6) 0.0136(4) Uani d U . . 1 . .
H H38 0.0789 0.6421 0.577 0.016 Uiso calc U . R 1 . .
C C39 -0.0626(2) 0.72559(15) 0.54188(6) 0.0139(4) Uani d U . . 1 . .
C C40 -0.1272(2) 0.77542(16) 0.57207(7) 0.0171(5) Uani d U . . 1 . .
H H40 -0.0989 0.7607 0.5988 0.021 Uiso calc U . R 1 . .
C C41 -0.2303(2) 0.84488(17) 0.56266(7) 0.0194(5) Uani d U . . 1 . .
H H41 -0.2725 0.8786 0.583 0.023 Uiso calc U . R 1 . .
C C42 -0.2743(2) 0.86667(16) 0.52321(7) 0.0192(5) Uani d U . . 1 . .
H H42 -0.3453 0.9154 0.5172 0.023 Uiso calc U . R 1 . .
C C43 -0.2158(2) 0.81841(16) 0.49343(7) 0.0178(5) Uani d U . . 1 . .
H H43 -0.2477 0.8332 0.4669 0.021 Uiso calc U . R 1 . .
C C44 -0.1082(2) 0.74662(15) 0.50177(6) 0.0143(4) Uani d U . . 1 . .
C C45 -0.0471(2) 0.69371(16) 0.47200(6) 0.0143(4) Uani d U . . 1 . .
H H45 -0.0794 0.706 0.4453 0.017 Uiso calc U . R 1 . .
C C46 0.0585(2) 0.62467(15) 0.48071(6) 0.0123(4) Uani d U . . 1 . .
C C47 0.1159(2) 0.56856(15) 0.44811(6) 0.0131(4) Uani d U . . 1 . .
C C48 0.2362(2) 0.49770(15) 0.45894(6) 0.0114(4) Uani d U . . 1 . .
C C49 0.9051(3) 0.4482(3) 0.34419(9) 0.0539(9) Uani d U . . 1 . .
H H49A 0.8544 0.4711 0.3662 0.081 Uiso calc U . R 1 . .
H H49B 0.845 0.4018 0.3281 0.081 Uiso calc U . R 1 . .
H H49C 0.9282 0.5051 0.3282 0.081 Uiso calc U . R 1 . .
N N1 0.38710(17) 0.41809(13) 0.50997(5) 0.0110(4) Uani d U . . 1 . .
N N2 0.29003(17) 0.45097(13) 0.43013(5) 0.0115(4) Uani d U . . 1 . .
N N3 0.70995(17) 0.17421(13) 0.47308(5) 0.0124(4) Uani d U . . 1 . .
N N4 0.63353(17) 0.21872(13) 0.39250(5) 0.0136(4) Uani d U . . 1 . .
O O1 0.27151(15) 0.52322(12) 0.56605(4) 0.0182(3) Uani d U . . 1 . .
O O2 0.06685(15) 0.57724(11) 0.41414(4) 0.0171(3) Uani d U . . 1 . .
O O3 1.0322(2) 0.39941(15) 0.35891(6) 0.0387(5) Uani d U . . 1 . .
H H3 1.0813 0.438 0.3739 0.058 Uiso calc U . R 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C8 . 1.838(2) ?
Si1 C15 . 1.877(2) ?
Si1 C9 . 1.884(2) ?
Si1 C12 . 1.894(2) ?
Si2 C19 . 1.842(2) ?
Si2 C20 . 1.870(3) ?
Si2 C26 . 1.886(2) ?
Si2 C23 . 1.896(3) ?
C1 C6 . 1.405(3) ?
C1 C2 . 1.417(3) ?
C1 C7 . 1.426(3) ?
C2 N3 . 1.353(3) ?
C2 C3 . 1.436(3) ?
C3 N4 . 1.353(3) ?
C3 C4 . 1.428(3) ?
C4 C5 . 1.409(3) ?
C4 C18 . 1.422(3) ?
C5 N2 . 1.368(3) ?
C5 C6 . 1.436(3) ?
C6 N1 . 1.363(3) ?
C7 C8 . 1.213(3) ?
C9 C10 . 1.531(3) ?
C9 C11 . 1.537(3) ?
C12 C14 . 1.531(3) ?
C12 C13 . 1.541(4) ?
C15 C16 . 1.525(3) ?
C15 C17 . 1.538(3) ?
C18 C19 . 1.204(3) ?
C20 C21 . 1.509(4) ?
C20 C22 . 1.541(4) ?
C23 C24 . 1.517(5) ?
C23 C25 . 1.529(4) ?
C26 C27 . 1.524(4) ?
C26 C28 . 1.545(4) ?
C29 N3 . 1.334(3) ?
C29 C30 . 1.428(3) ?
C29 C34 . 1.441(3) ?
C30 C31 . 1.356(3) ?
C31 C32 . 1.430(3) ?
C32 C33 . 1.353(3) ?
C33 C34 . 1.430(3) ?
C34 N4 . 1.333(3) ?
C35 N1 . 1.308(3) ?
C35 C48 . 1.435(3) ?
C35 C36 . 1.507(3) ?
C36 O1 . 1.217(3) ?
C36 C37 . 1.484(3) ?
C37 C38 . 1.376(3) ?
C37 C46 . 1.432(3) ?
C38 C39 . 1.412(3) ?
C39 C40 . 1.418(3) ?
C39 C44 . 1.429(3) ?
C40 C41 . 1.371(3) ?
C41 C42 . 1.406(3) ?
C42 C43 . 1.369(3) ?
C43 C44 . 1.416(3) ?
C44 C45 . 1.412(3) ?
C45 C46 . 1.379(3) ?
C46 C47 . 1.492(3) ?
C47 O2 . 1.217(2) ?
C47 C48 . 1.508(3) ?
C48 N2 . 1.312(3) ?
C49 O3 . 1.423(3) ?

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
C8 Si1 C15 . . 108.42(10) ?
C8 Si1 C9 . . 106.68(10) ?
C15 Si1 C9 . . 110.60(10) ?
C8 Si1 C12 . . 105.14(10) ?
C15 Si1 C12 . . 111.06(10) ?
C9 Si1 C12 . . 114.54(11) ?
C19 Si2 C20 . . 111.10(11) ?
C19 Si2 C26 . . 104.51(10) ?
C20 Si2 C26 . . 114.56(12) ?
C19 Si2 C23 . . 105.24(12) ?
C20 Si2 C23 . . 111.05(13) ?
C26 Si2 C23 . . 109.79(13) ?
C6 C1 C2 . . 118.82(18) ?
C6 C1 C7 . . 119.80(18) ?
C2 C1 C7 . . 121.33(18) ?
N3 C2 C1 . . 118.03(18) ?
N3 C2 C3 . . 121.83(18) ?
C1 C2 C3 . . 120.14(18) ?
N4 C3 C4 . . 118.26(18) ?
N4 C3 C2 . . 121.05(18) ?
C4 C3 C2 . . 120.67(18) ?
C5 C4 C18 . . 122.12(18) ?
C5 C4 C3 . . 118.57(18) ?
C18 C4 C3 . . 119.15(18) ?
N2 C5 C4 . . 119.08(18) ?
N2 C5 C6 . . 120.63(18) ?
C4 C5 C6 . . 120.25(18) ?
N1 C6 C1 . . 117.61(18) ?
N1 C6 C5 . . 121.01(18) ?
C1 C6 C5 . . 121.36(18) ?
C8 C7 C1 . . 176.1(2) ?
C7 C8 Si1 . . 168.78(19) ?
C10 C9 C11 . . 108.7(2) ?
C10 C9 Si1 . . 112.86(16) ?
C11 C9 Si1 . . 110.98(16) ?
C14 C12 C13 . . 109.5(2) ?
C14 C12 Si1 . . 114.16(16) ?
C13 C12 Si1 . . 112.53(18) ?
C16 C15 C17 . . 110.39(19) ?
C16 C15 Si1 . . 111.89(16) ?
C17 C15 Si1 . . 112.70(15) ?
C19 C18 C4 . . 173.7(2) ?
C18 C19 Si2 . . 169.15(19) ?
C21 C20 C22 . . 109.4(2) ?
C21 C20 Si2 . . 114.32(18) ?
C22 C20 Si2 . . 112.92(19) ?
C24 C23 C25 . . 110.7(3) ?
C24 C23 Si2 . . 113.4(2) ?
C25 C23 Si2 . . 113.5(2) ?
C27 C26 C28 . . 110.2(2) ?
C27 C26 Si2 . . 112.10(17) ?
C28 C26 Si2 . . 110.27(18) ?
N3 C29 C30 . . 119.05(19) ?
N3 C29 C34 . . 121.66(18) ?
C30 C29 C34 . . 119.29(19) ?
C31 C30 C29 . . 119.9(2) ?
C30 C31 C32 . . 120.9(2) ?
C33 C32 C31 . . 121.1(2) ?
C32 C33 C34 . . 120.1(2) ?
N4 C34 C33 . . 119.29(19) ?
N4 C34 C29 . . 122.00(18) ?
C33 C34 C29 . . 118.69(19) ?
N1 C35 C48 . . 122.47(18) ?
N1 C35 C36 . . 115.85(18) ?
C48 C35 C36 . . 121.68(18) ?
O1 C36 C37 . . 122.46(19) ?
O1 C36 C35 . . 120.50(18) ?
C37 C36 C35 . . 117.03(18) ?
C38 C37 C46 . . 120.17(19) ?
C38 C37 C36 . . 118.18(19) ?
C46 C37 C36 . . 121.65(18) ?
C37 C38 C39 . . 121.2(2) ?
C38 C39 C40 . . 121.6(2) ?
C38 C39 C44 . . 118.85(19) ?
C40 C39 C44 . . 119.54(19) ?
C41 C40 C39 . . 120.0(2) ?
C40 C41 C42 . . 120.6(2) ?
C43 C42 C41 . . 120.7(2) ?
C42 C43 C44 . . 120.6(2) ?
C45 C44 C43 . . 122.5(2) ?
C45 C44 C39 . . 119.01(19) ?
C43 C44 C39 . . 118.51(19) ?
C46 C45 C44 . . 121.6(2) ?
C45 C46 C37 . . 119.11(19) ?
C45 C46 C47 . . 119.25(19) ?
C37 C46 C47 . . 121.63(18) ?
O2 C47 C46 . . 122.13(18) ?
O2 C47 C48 . . 120.60(19) ?
C46 C47 C48 . . 117.25(18) ?
N2 C48 C35 . . 122.16(18) ?
N2 C48 C47 . . 117.24(18) ?
C35 C48 C47 . . 120.59(18) ?
C35 N1 C6 . . 116.84(17) ?
C48 N2 C5 . . 116.86(17) ?
C29 N3 C2 . . 116.51(18) ?
C34 N4 C3 . . 116.77(18) ?



