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#$Date: 2025-10-06 10:57:45 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302541 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/52/1575221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575221
loop_
_publ_author_name
'Stoess, Lennart'
'Greb, Lutz'
_publ_section_title
;
 What distinguishes the strength and the effect of a Lewis base: insights
 with a strong chromogenic silicon Lewis acid.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15387
_journal_page_last               15395
_journal_paper_doi               10.1039/d5sc03200h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C74 H87 N2 O6 P Si), 3(C5 H12), 6(C H2 Cl2)'
_chemical_formula_sum            'C84.5 H111 Cl6 N2 O6 P Si'
_chemical_formula_weight         1522.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;FinalCif V147 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-06-23 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                108.857(4)
_cell_angle_beta                 95.289(4)
_cell_angle_gamma                114.939(3)
_cell_formula_units_Z            2
_cell_length_a                   15.0843(17)
_cell_length_b                   15.9059(17)
_cell_length_c                   20.643(2)
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.675
_cell_measurement_theta_min      2.163
_cell_volume                     4096.6(8)
_computing_cell_refinement       'SAINT V8.41'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-15 and APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.41'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14310
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.024
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.745269
_exptl_absorpt_correction_T_min  0.596808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L., 
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             1622
_exptl_crystal_recrystallization_method
'Crystallized from DCM/n-pentane at -40 °C'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14310
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1813
_refine_ls_R_factor_gt           0.1148
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1076P)²+34.4011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2872
_refine_ls_wR_factor_ref         0.3177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8724
_reflns_number_total             14310
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.93739
_twin_individual_twin_matrix_12  0.34435
_twin_individual_twin_matrix_13  1.0204
_twin_individual_twin_matrix_21  -1.00886
_twin_individual_twin_matrix_22  0.00028
_twin_individual_twin_matrix_23  -0.02294
_twin_individual_twin_matrix_31  -0.03351
_twin_individual_twin_matrix_32  -1.01151
_twin_individual_twin_matrix_33  -0.057
_cod_data_source_file            d5sc03200h2.cif
_cod_data_source_block           mo_lst613_4_a
_cod_depositor_comments
'Adding full bibliography for 1575220--1575222.cif.'
_cod_original_formula_sum        'C84.50 H111 Cl6 N2 O6 P Si'
_cod_database_code               1575221
_shelx_shelxl_version_number     2019/3
_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.
;
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cl3 Cl 0.1133(2) 0.05352(19) 0.24472(15) 0.0697(8) Uani 1 1 d . . . . .
Cl4 Cl 0.2564(2) -0.02485(18) 0.22600(13) 0.0615(6) Uani 1 1 d . . . . .
P1 P 0.47462(15) 0.74660(14) 0.33406(10) 0.0306(4) Uani 1 1 d . . . . .
Si1 Si 0.29666(15) 0.65102(14) 0.30354(10) 0.0278(5) Uani 1 1 d . . . . .
O1 O 0.2924(3) 0.7616(3) 0.3111(2) 0.0276(10) Uani 1 1 d . . . . .
O2 O 0.2080(4) 1.0484(4) 0.4167(3) 0.0392(13) Uani 1 1 d . . . . .
O3 O 0.0831(4) 0.8098(4) 0.5595(3) 0.0399(13) Uani 1 1 d . . . . .
O4 O 0.3134(4) 0.5463(3) 0.3000(2) 0.0286(11) Uani 1 1 d . . . . .
O5 O 0.0590(4) 0.2458(4) -0.0136(3) 0.0436(14) Uani 1 1 d . . . . .
O6 O 0.2957(5) 0.2044(4) 0.1707(3) 0.0478(15) Uani 1 1 d . . . . .
N1 N 0.2360(4) 0.6487(4) 0.3734(3) 0.0275(13) Uani 1 1 d . . . . .
N2 N 0.2308(4) 0.5839(4) 0.2137(3) 0.0263(13) Uani 1 1 d . . . . .
C1 C 0.1125(5) 0.9644(5) 0.5514(4) 0.0308(16) Uani 1 1 d . . . . .
C2 C 0.0760(6) 0.9933(6) 0.6099(4) 0.0391(18) Uani 1 1 d . . . . .
H2 H 0.055736 0.952185 0.636057 0.047 Uiso 1 1 calc R U . . .
C3 C 0.0692(6) 1.0807(6) 0.6295(4) 0.0378(18) Uani 1 1 d . . . . .
H3 H 0.043987 1.100037 0.669133 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0993(6) 1.1414(6) 0.5915(4) 0.0420(19) Uani 1 1 d . . . . .
H4 H 0.095030 1.202346 0.605881 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1354(6) 1.1145(6) 0.5331(4) 0.0350(17) Uani 1 1 d . . . . .
H5 H 0.154848 1.156119 0.507274 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1432(5) 1.0248(5) 0.5123(4) 0.0323(16) Uani 1 1 d . . . . .
C7 C 0.1815(5) 0.9961(5) 0.4505(4) 0.0300(16) Uani 1 1 d . . . . .
C8 C 0.1906(5) 0.9006(5) 0.4307(4) 0.0265(15) Uani 1 1 d . . . . .
C9 C 0.1595(5) 0.8397(5) 0.4693(3) 0.0288(15) Uani 1 1 d . . . . .
C10 C 0.1152(6) 0.8659(5) 0.5292(4) 0.0320(16) Uani 1 1 d . . . . .
C11 C 0.2336(5) 0.8750(5) 0.3750(3) 0.0270(15) Uani 1 1 d . . . . .
H11 H 0.253195 0.914962 0.348057 0.032 Uiso 1 1 calc R U . . .
C12 C 0.2470(5) 0.7913(5) 0.3602(4) 0.0277(15) Uani 1 1 d . . . . .
C13 C 0.2152(5) 0.7288(5) 0.3979(3) 0.0261(15) Uani 1 1 d . . . . .
C14 C 0.1718(5) 0.7522(5) 0.4517(4) 0.0312(16) Uani 1 1 d . . . . .
H14 H 0.150212 0.710136 0.477123 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2218(5) 0.4870(5) 0.1845(3) 0.0248(15) Uani 1 1 d . . . . .
C16 C 0.2726(5) 0.4691(5) 0.2342(3) 0.0257(15) Uani 1 1 d . . . . .
C17 C 0.1769(5) 0.6142(5) 0.1728(4) 0.0277(15) Uani 1 1 d . . . . .
C18 C 0.2109(6) 0.6400(5) 0.1176(4) 0.0312(16) Uani 1 1 d . . . . .
H18 H 0.267336 0.633579 0.104867 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1617(6) 0.6750(5) 0.0815(4) 0.0309(16) Uani 1 1 d . . . . .
C20 C 0.0790(6) 0.6828(5) 0.1015(4) 0.0345(17) Uani 1 1 d . . . . .
H20 H 0.045681 0.707278 0.077122 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0425(6) 0.6561(6) 0.1560(4) 0.0386(18) Uani 1 1 d . . . . .
C22 C 0.0940(5) 0.6205(5) 0.1910(4) 0.0316(16) Uani 1 1 d . . . . .
H22 H 0.071134 0.600575 0.227592 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5243(6) 0.7917(5) 0.4305(3) 0.0301(16) Uani 1 1 d . . . . .
H23 H 0.600003 0.826663 0.441736 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4913(6) 0.7023(5) 0.4531(4) 0.0351(17) Uani 1 1 d . . . . .
H24A H 0.416289 0.663532 0.439711 0.042 Uiso 1 1 calc R U . . .
H24B H 0.516769 0.656518 0.427649 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5316(7) 0.7385(6) 0.5327(4) 0.045(2) Uani 1 1 d . . . . .
H25A H 0.506973 0.679450 0.545748 0.054 Uiso 1 1 calc R U . . .
H25B H 0.606639 0.771786 0.545372 0.054 Uiso 1 1 calc R U . . .
C26 C 0.4980(7) 0.8122(6) 0.5743(4) 0.044(2) Uani 1 1 d . . . . .
H26A H 0.527248 0.836145 0.625828 0.053 Uiso 1 1 calc R U . . .
H26B H 0.423182 0.777787 0.564557 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5335(6) 0.9034(5) 0.5530(4) 0.0373(18) Uani 1 1 d . . . . .
H27A H 0.509396 0.950049 0.579243 0.045 Uiso 1 1 calc R U . . .
H27B H 0.608534 0.940693 0.566254 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4930(6) 0.8691(5) 0.4733(4) 0.0340(17) Uani 1 1 d . . . . .
H28A H 0.519984 0.928588 0.460763 0.041 Uiso 1 1 calc R U . . .
H28B H 0.418132 0.838103 0.460784 0.041 Uiso 1 1 calc R U . . .
C29 C 0.1836(5) 0.5613(5) 0.3884(3) 0.0255(15) Uani 1 1 d . . . . .
C30 C 0.2068(5) 0.5619(5) 0.4545(4) 0.0299(16) Uani 1 1 d . . . . .
H30 H 0.260072 0.621268 0.491578 0.036 Uiso 1 1 calc R U . . .
C31 C 0.1525(5) 0.4754(5) 0.4679(3) 0.0268(15) Uani 1 1 d . . . . .
C32 C 0.0763(6) 0.3905(5) 0.4119(4) 0.0308(16) Uani 1 1 d . . . . .
H32 H 0.038776 0.331794 0.420381 0.037 Uiso 1 1 calc R U . . .
C33 C 0.0515(5) 0.3862(5) 0.3442(4) 0.0279(15) Uani 1 1 d . . . . .
C34 C 0.1065(5) 0.4742(5) 0.3334(3) 0.0258(15) Uani 1 1 d . . . . .
H34 H 0.091108 0.474669 0.287861 0.031 Uiso 1 1 calc R U . . .
C35 C 0.1708(5) 0.4124(5) 0.1169(4) 0.0295(16) Uani 1 1 d . . . . .
H35 H 0.134511 0.423001 0.082982 0.035 Uiso 1 1 calc R U . . .
C36 C 0.1734(5) 0.3202(5) 0.0992(4) 0.0299(16) Uani 1 1 d . . . . .
C37 C 0.2294(6) 0.3054(5) 0.1484(3) 0.0295(16) Uani 1 1 d . . . . .
C38 C 0.2796(5) 0.3821(5) 0.2173(3) 0.0274(15) Uani 1 1 d . . . . .
H38 H 0.317731 0.373411 0.251513 0.033 Uiso 1 1 calc R U . . .
C39 C 0.1994(6) 0.7103(6) 0.0239(4) 0.0364(18) Uani 1 1 d . . . . .
C40 C 0.2306(7) 0.8222(6) 0.0473(5) 0.050(2) Uani 1 1 d . . . . .
H40A H 0.252969 0.844309 0.009779 0.075 Uiso 1 1 calc R U . . .
H40B H 0.286291 0.861490 0.090843 0.075 Uiso 1 1 calc R U . . .
H40C H 0.172630 0.832726 0.056208 0.075 Uiso 1 1 calc R U . . .
C41 C -0.0475(7) 0.6674(7) 0.1748(4) 0.045(2) Uani 1 1 d . . . . .
C42 C -0.1403(7) 0.6031(7) 0.1113(5) 0.054(2) Uani 1 1 d . . . . .
H42A H -0.122538 0.617075 0.070006 0.082 Uiso 1 1 calc R U . . .
H42B H -0.194385 0.619442 0.122216 0.082 Uiso 1 1 calc R U . . .
H42C H -0.163664 0.531299 0.100609 0.082 Uiso 1 1 calc R U . . .
C43 C 0.5266(6) 0.6636(6) 0.2921(4) 0.0334(17) Uani 1 1 d . . . . .
H43 H 0.489053 0.600466 0.299996 0.040 Uiso 1 1 calc R U . . .
C44 C 0.5030(6) 0.6302(6) 0.2115(4) 0.0410(19) Uani 1 1 d . . . . .
H44A H 0.430095 0.605572 0.191736 0.049 Uiso 1 1 calc R U . . .
H44B H 0.542719 0.688592 0.199836 0.049 Uiso 1 1 calc R U . . .
C45 C 0.5292(7) 0.5470(6) 0.1786(4) 0.047(2) Uani 1 1 d . . . . .
H45A H 0.516321 0.528153 0.126685 0.057 Uiso 1 1 calc R U . . .
H45B H 0.484781 0.486628 0.186593 0.057 Uiso 1 1 calc R U . . .
C46 C 0.6390(7) 0.5791(7) 0.2095(5) 0.049(2) Uani 1 1 d . . . . .
H46A H 0.651756 0.521023 0.189250 0.059 Uiso 1 1 calc R U . . .
H46B H 0.683527 0.633824 0.196192 0.059 Uiso 1 1 calc R U . . .
C47 C 0.6647(6) 0.6159(6) 0.2894(4) 0.044(2) Uani 1 1 d . . . . .
H47A H 0.737884 0.640426 0.308011 0.053 Uiso 1 1 calc R U . . .
H47B H 0.626171 0.558742 0.302479 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6397(6) 0.7019(6) 0.3240(4) 0.0424(19) Uani 1 1 d . . . . .
H48A H 0.653877 0.721839 0.376043 0.051 Uiso 1 1 calc R U . . .
H48B H 0.682122 0.761802 0.314734 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5155(6) 0.8610(5) 0.3150(4) 0.0352(17) Uani 1 1 d . . . . .
H49 H 0.487276 0.901315 0.345080 0.042 Uiso 1 1 calc R U . . .
C50 C 0.6311(6) 0.9311(6) 0.3383(4) 0.044(2) Uani 1 1 d . . . . .
H50A H 0.658383 0.944582 0.388146 0.053 Uiso 1 1 calc R U . . .
H50B H 0.663828 0.897401 0.308189 0.053 Uiso 1 1 calc R U . . .
C51 C 0.6552(6) 1.0299(6) 0.3316(4) 0.0406(19) Uani 1 1 d . . . . .
H51A H 0.729748 1.072416 0.344107 0.049 Uiso 1 1 calc R U . . .
H51B H 0.628749 1.066679 0.365689 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6095(6) 1.0138(6) 0.2569(5) 0.047(2) Uani 1 1 d . . . . .
H52A H 0.622485 1.079773 0.255976 0.057 Uiso 1 1 calc R U . . .
H52B H 0.642636 0.985426 0.223562 0.057 Uiso 1 1 calc R U . . .
C53 C 0.4965(6) 0.9428(6) 0.2328(4) 0.0418(19) Uani 1 1 d . . . . .
H53A H 0.470247 0.930058 0.182935 0.050 Uiso 1 1 calc R U . . .
H53B H 0.462459 0.975186 0.262368 0.050 Uiso 1 1 calc R U . . .
C54 C 0.4708(6) 0.8412(6) 0.2383(4) 0.0362(17) Uani 1 1 d . . . . .
H54A H 0.396254 0.797934 0.224629 0.043 Uiso 1 1 calc R U . . .
H54B H 0.499285 0.805282 0.205531 0.043 Uiso 1 1 calc R U . . .
C55 C 0.1725(6) 0.4750(6) 0.5422(4) 0.0354(17) Uani 1 1 d . . . . .
C56 C 0.0788(6) 0.4639(6) 0.5697(4) 0.044(2) Uani 1 1 d . . . . .
H56A H 0.060851 0.514714 0.565465 0.066 Uiso 1 1 calc R U . . .
H56B H 0.093899 0.473936 0.619686 0.066 Uiso 1 1 calc R U . . .
H56C H 0.021955 0.396061 0.541654 0.066 Uiso 1 1 calc R U . . .
C57 C -0.0345(6) 0.2885(5) 0.2850(4) 0.0370(18) Uani 1 1 d . . . . .
C58 C -0.1349(7) 0.2647(7) 0.3037(4) 0.051(2) Uani 1 1 d . . . . .
H58A H -0.151842 0.318421 0.305568 0.076 Uiso 1 1 calc R U . . .
H58B H -0.129393 0.260534 0.350119 0.076 Uiso 1 1 calc R U . . .
H58C H -0.188311 0.199920 0.267538 0.076 Uiso 1 1 calc R U . . .
C59 C 0.1153(6) 0.2380(5) 0.0280(4) 0.0344(17) Uani 1 1 d . . . . .
C60 C 0.1217(6) 0.1432(5) 0.0099(3) 0.0308(16) Uani 1 1 d . . . . .
C61 C 0.1819(6) 0.1303(5) 0.0578(4) 0.0345(17) Uani 1 1 d . . . . .
C62 C 0.2390(6) 0.2129(5) 0.1297(4) 0.0329(17) Uani 1 1 d . . . . .
C63 C 0.2899(7) 0.6952(7) 0.0086(4) 0.052(2) Uani 1 1 d . . . . .
H63A H 0.272058 0.624059 -0.003716 0.078 Uiso 1 1 calc R U . . .
H63B H 0.347679 0.738166 0.050922 0.078 Uiso 1 1 calc R U . . .
H63C H 0.308098 0.713494 -0.031056 0.078 Uiso 1 1 calc R U . . .
C64 C 0.1120(7) 0.6490(7) -0.0456(4) 0.049(2) Uani 1 1 d . . . . .
H64A H 0.138856 0.660860 -0.085112 0.073 Uiso 1 1 calc R U . . .
H64B H 0.060224 0.670792 -0.040111 0.073 Uiso 1 1 calc R U . . .
H64C H 0.081599 0.576744 -0.055502 0.073 Uiso 1 1 calc R U . . .
C65 C -0.0212(8) 0.7799(7) 0.1969(5) 0.057(2) Uani 1 1 d . . . . .
H65A H -0.003252 0.800662 0.158055 0.085 Uiso 1 1 calc R U . . .
H65B H 0.036349 0.822190 0.239343 0.085 Uiso 1 1 calc R U . . .
H65C H -0.079999 0.787803 0.207177 0.085 Uiso 1 1 calc R U . . .
C66 C -0.0717(8) 0.6404(10) 0.2374(6) 0.076(3) Uani 1 1 d . . . . .
H66A H -0.127721 0.652388 0.249768 0.115 Uiso 1 1 calc R U . . .
H66B H -0.011680 0.682433 0.278237 0.115 Uiso 1 1 calc R U . . .
H66C H -0.091242 0.568833 0.224786 0.115 Uiso 1 1 calc R U . . .
C67 C 0.1907(7) 0.3847(6) 0.5379(4) 0.045(2) Uani 1 1 d . . . . .
H67A H 0.133393 0.321653 0.502884 0.068 Uiso 1 1 calc R U . . .
H67B H 0.197065 0.381203 0.584500 0.068 Uiso 1 1 calc R U . . .
H67C H 0.253228 0.394117 0.523527 0.068 Uiso 1 1 calc R U . . .
C68 C 0.2655(6) 0.5728(6) 0.5951(4) 0.043(2) Uani 1 1 d . . . . .
H68A H 0.324890 0.583271 0.576301 0.065 Uiso 1 1 calc R U . . .
H68B H 0.278249 0.567239 0.640594 0.065 Uiso 1 1 calc R U . . .
H68C H 0.252861 0.630312 0.602250 0.065 Uiso 1 1 calc R U . . .
C69 C -0.0452(7) 0.2963(6) 0.2130(4) 0.046(2) Uani 1 1 d . . . . .
H69A H 0.017706 0.307932 0.198660 0.069 Uiso 1 1 calc R U . . .
H69B H -0.058357 0.352746 0.216793 0.069 Uiso 1 1 calc R U . . .
H69C H -0.101681 0.233142 0.177403 0.069 Uiso 1 1 calc R U . . .
C70 C -0.0116(7) 0.2026(6) 0.2780(4) 0.047(2) Uani 1 1 d . . . . .
H70A H -0.063549 0.140671 0.238575 0.071 Uiso 1 1 calc R U . . .
H70B H -0.011394 0.191899 0.322173 0.071 Uiso 1 1 calc R U . . .
H70C H 0.055088 0.219606 0.268756 0.071 Uiso 1 1 calc R U . . .
C71 C 0.0655(6) 0.0638(6) -0.0565(4) 0.0374(18) Uani 1 1 d . . . . .
H71 H 0.023893 0.071287 -0.089270 0.045 Uiso 1 1 calc R U . . .
C72 C 0.0704(6) -0.0265(6) -0.0750(4) 0.0384(18) Uani 1 1 d . . . . .
H72 H 0.032196 -0.080039 -0.120249 0.046 Uiso 1 1 calc R U . . .
C73 C 0.1303(7) -0.0379(6) -0.0278(4) 0.043(2) Uani 1 1 d . . . . .
H73 H 0.133775 -0.099246 -0.040596 0.051 Uiso 1 1 calc R U . . .
C74 C 0.1858(6) 0.0398(6) 0.0386(4) 0.0391(18) Uani 1 1 d . . . . .
H74 H 0.226605 0.031245 0.071141 0.047 Uiso 1 1 calc R U . . .
C76 C 0.2399(7) 0.0800(6) 0.2708(4) 0.046(2) Uani 1 1 d . . . . .
H76A H 0.284781 0.138173 0.260674 0.055 Uiso 1 1 calc R U . . .
H76B H 0.259807 0.099233 0.322617 0.055 Uiso 1 1 calc R U . . .
C1_1 C 0.5135(10) 0.6564(12) 0.0084(8) 0.099(5) Uani 0.843(9) 1 d D U P A 1
H1A_1 H 0.478782 0.663837 -0.030209 0.148 Uiso 0.843(9) 1 calc R U P A 1
H1B_1 H 0.513701 0.700979 0.054128 0.148 Uiso 0.843(9) 1 calc R U P A 1
H1C_1 H 0.478110 0.585974 0.003392 0.148 Uiso 0.843(9) 1 calc R U P A 1
C2_1 C 0.6183(9) 0.6837(11) 0.0051(7) 0.092(4) Uani 0.843(9) 1 d D U P A 1
H2A_1 H 0.639859 0.730774 -0.019008 0.110 Uiso 0.843(9) 1 calc R U P A 1
H2B_1 H 0.621215 0.622031 -0.023445 0.110 Uiso 0.843(9) 1 calc R U P A 1
C3_1 C 0.6890(10) 0.7318(8) 0.0761(6) 0.065(3) Uani 0.843(9) 1 d D U P A 1
H3A_1 H 0.755570 0.737345 0.070949 0.078 Uiso 0.843(9) 1 calc R U P A 1
H3B_1 H 0.662861 0.688322 0.102417 0.078 Uiso 0.843(9) 1 calc R U P A 1
C4_1 C 0.7030(9) 0.8353(8) 0.1184(6) 0.065(3) Uani 0.843(9) 1 d D U P A 1
H4A_1 H 0.637798 0.829399 0.127461 0.078 Uiso 0.843(9) 1 calc R U P A 1
H4B_1 H 0.723704 0.877353 0.090544 0.078 Uiso 0.843(9) 1 calc R U P A 1
C5_1 C 0.7823(9) 0.8862(9) 0.1880(6) 0.055(3) Uani 0.843(9) 1 d D U P A 1
H5A_1 H 0.846263 0.889902 0.179178 0.083 Uiso 0.843(9) 1 calc R U P A 1
H5B_1 H 0.759700 0.847022 0.217005 0.083 Uiso 0.843(9) 1 calc R U P A 1
H5C_1 H 0.792360 0.954670 0.213280 0.083 Uiso 0.843(9) 1 calc R U P A 1
Cl1_3 Cl 0.550(3) 0.237(3) 0.2515(15) 0.164(11) Uani 0.205(3) 1 d D U P B 1
Cl2_3 Cl 0.506(2) 0.257(2) 0.1189(13) 0.168(9) Uani 0.205(3) 1 d D U P B 1
C1_3 C 0.479(4) 0.173(2) 0.1616(18) 0.101(10) Uani 0.205(3) 1 d D U P B 1
H1A_3 H 0.405801 0.140491 0.158949 0.121 Uiso 0.205(3) 1 calc R U P B 1
H1B_3 H 0.495472 0.118455 0.136925 0.121 Uiso 0.205(3) 1 calc R U P B 1
Cl1_4 Cl 0.5146(5) 0.2025(6) 0.2464(4) 0.0727(18) Uani 0.627(3) 1 d D U P C 2
Cl2_4 Cl 0.6533(4) 0.3352(4) 0.1911(3) 0.0653(13) Uani 0.627(3) 1 d D U P C 2
C1_4 C 0.5283(10) 0.2808(16) 0.2000(13) 0.083(5) Uani 0.627(3) 1 d D U P C 2
H1A_4 H 0.512894 0.335075 0.225917 0.100 Uiso 0.627(3) 1 calc R U P C 2
H1B_4 H 0.479611 0.240371 0.152377 0.100 Uiso 0.627(3) 1 calc R U P C 2
C1_5 C 0.389(4) 1.011(4) -0.064(2) 0.180(19) Uani 0.5 1 d D U P D -1
H1A_5 H 0.366660 0.995627 -0.114588 0.270 Uiso 0.5 1 calc R U P D -1
H1B_5 H 0.427841 1.084310 -0.037342 0.270 Uiso 0.5 1 calc R U P D -1
H1C_5 H 0.330300 0.982704 -0.046362 0.270 Uiso 0.5 1 calc R U P D -1
C2_5 C 0.454(4) 0.966(4) -0.0557(17) 0.168(14) Uani 0.5 1 d D U P D -1
H2A_5 H 0.413162 0.895745 -0.059782 0.202 Uiso 0.5 1 calc R U P D -1
H2B_5 H 0.493117 0.965386 -0.091538 0.202 Uiso 0.5 1 calc R U P D -1
C3_5 C 0.520(3) 1.032(3) 0.0154(17) 0.127(10) Uani 0.5 1 d D U P D -1
H3A_5 H 0.565067 1.099913 0.017645 0.153 Uiso 0.5 1 calc R U P D -1
H3B_5 H 0.479937 1.038152 0.050084 0.153 Uiso 0.5 1 calc R U P D -1
C4_5 C 0.581(3) 0.987(2) 0.0318(16) 0.114(9) Uani 0.5 1 d D U P D -1
H4A_5 H 0.613274 0.970500 -0.006458 0.137 Uiso 0.5 1 calc R U P D -1
H4B_5 H 0.537605 0.923437 0.037399 0.137 Uiso 0.5 1 calc R U P D -1
C5_5 C 0.657(2) 1.062(2) 0.0983(15) 0.091(8) Uani 0.5 1 d D U P D -1
H5A_5 H 0.692083 1.031939 0.116760 0.137 Uiso 0.5 1 calc R U P D -1
H5B_5 H 0.623524 1.086334 0.132943 0.137 Uiso 0.5 1 calc R U P D -1
H5C_5 H 0.705646 1.119214 0.089764 0.137 Uiso 0.5 1 calc R U P D -1
Cl1_6 Cl 0.27266(17) 0.31040(15) 0.37402(11) 0.0489(5) Uani 1 1 d D U . E 1
Cl2_6 Cl 0.48039(17) 0.45314(16) 0.38639(12) 0.0490(5) Uani 1 1 d D U . E 1
C1_6 C 0.3648(5) 0.4394(4) 0.4072(4) 0.0421(19) Uani 1 1 d D U . E 1
H1A_6 H 0.377022 0.470309 0.459341 0.051 Uiso 1 1 calc R U . E 1
H1B_6 H 0.339198 0.475475 0.386292 0.051 Uiso 1 1 calc R U . E 1
Cl1_8 Cl 0.482(2) 0.1518(19) 0.2102(16) 0.098(7) Uani 0.169(3) 1 d D U P F 3
Cl2_8 Cl 0.613(3) 0.304(2) 0.1654(19) 0.155(12) Uani 0.169(3) 1 d D U P F 3
C1_8 C 0.519(6) 0.274(4) 0.212(5) 0.084(8) Uani 0.169(3) 1 d D U P F 3
H1A_8 H 0.546130 0.324379 0.261521 0.100 Uiso 0.169(3) 1 calc R U P F 3
H1B_8 H 0.459550 0.275816 0.189268 0.100 Uiso 0.169(3) 1 calc R U P F 3
C1_9 C 0.532(4) 0.698(4) -0.045(3) 0.079(10) Uani 0.157(9) 1 d D U P A 2
H1A_9 H 0.469933 0.680908 -0.078659 0.118 Uiso 0.157(9) 1 calc R U P A 2
H1B_9 H 0.513471 0.667423 -0.011178 0.118 Uiso 0.157(9) 1 calc R U P A 2
H1C_9 H 0.572422 0.673016 -0.071550 0.118 Uiso 0.157(9) 1 calc R U P A 2
C2_9 C 0.591(5) 0.809(4) -0.007(2) 0.076(9) Uani 0.157(9) 1 d D U P A 2
H2A_9 H 0.637671 0.836537 -0.034480 0.091 Uiso 0.157(9) 1 calc R U P A 2
H2B_9 H 0.544169 0.837962 -0.004225 0.091 Uiso 0.157(9) 1 calc R U P A 2
C3_9 C 0.650(5) 0.840(4) 0.065(2) 0.079(8) Uani 0.157(9) 1 d D U P A 2
H3A_9 H 0.615306 0.863619 0.099193 0.095 Uiso 0.157(9) 1 calc R U P A 2
H3B_9 H 0.717315 0.898207 0.074255 0.095 Uiso 0.157(9) 1 calc R U P A 2
C4_9 C 0.665(6) 0.759(4) 0.078(3) 0.079(7) Uani 0.157(9) 1 d D U P A 2
H4A_9 H 0.697363 0.732616 0.042838 0.095 Uiso 0.157(9) 1 calc R U P A 2
H4B_9 H 0.599168 0.702992 0.073093 0.095 Uiso 0.157(9) 1 calc R U P A 2
C5_9 C 0.732(5) 0.805(5) 0.152(3) 0.075(8) Uani 0.157(9) 1 d D U P A 2
H5A_9 H 0.775807 0.773342 0.152694 0.112 Uiso 0.157(9) 1 calc R U P A 2
H5B_9 H 0.690471 0.793252 0.184771 0.112 Uiso 0.157(9) 1 calc R U P A 2
H5C_9 H 0.775012 0.877896 0.166217 0.112 Uiso 0.157(9) 1 calc R U P A 2
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C43 P1 C23 106.2(3) . . ?
C43 P1 C49 114.7(4) . . ?
C23 P1 C49 106.1(3) . . ?
C43 P1 Si1 109.0(3) . . ?
C23 P1 Si1 108.9(2) . . ?
C49 P1 Si1 111.7(3) . . ?
O1 Si1 N2 95.3(2) . . ?
O1 Si1 O4 174.6(3) . . ?
N2 Si1 O4 88.3(2) . . ?
O1 Si1 N1 88.1(2) . . ?
N2 Si1 N1 123.2(3) . . ?
O4 Si1 N1 93.3(2) . . ?
O1 Si1 P1 87.48(17) . . ?
N2 Si1 P1 118.6(2) . . ?
O4 Si1 P1 87.23(18) . . ?
N1 Si1 P1 118.2(2) . . ?
C12 O1 Si1 114.4(4) . . ?
C16 O4 Si1 113.4(4) . . ?
C13 N1 C29 119.7(6) . . ?
C13 N1 Si1 112.6(4) . . ?
C29 N1 Si1 124.8(4) . . ?
C15 N2 C17 119.9(5) . . ?
C15 N2 Si1 113.6(4) . . ?
C17 N2 Si1 126.0(4) . . ?
C2 C1 C6 120.7(7) . . ?
C2 C1 C10 119.0(6) . . ?
C6 C1 C10 120.3(6) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 121.1(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.5(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.5(7) . . ?
C1 C6 C7 121.8(6) . . ?
C5 C6 C7 119.6(6) . . ?
O2 C7 C6 121.8(6) . . ?
O2 C7 C8 120.1(6) . . ?
C6 C7 C8 118.1(6) . . ?
C11 C8 C9 120.2(6) . . ?
C11 C8 C7 119.5(6) . . ?
C9 C8 C7 120.3(6) . . ?
C8 C9 C14 119.8(6) . . ?
C8 C9 C10 121.4(6) . . ?
C14 C9 C10 118.8(6) . . ?
O3 C10 C9 120.9(6) . . ?
O3 C10 C1 121.3(6) . . ?
C9 C10 C1 117.8(6) . . ?
C12 C11 C8 119.0(6) . . ?
C12 C11 H11 120.5 . . ?
C8 C11 H11 120.5 . . ?
O1 C12 C11 125.0(6) . . ?
O1 C12 C13 113.5(6) . . ?
C11 C12 C13 121.4(6) . . ?
C14 C13 N1 128.5(6) . . ?
C14 C13 C12 120.2(6) . . ?
N1 C13 C12 111.3(6) . . ?
C13 C14 C9 119.4(6) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
C35 C15 C16 119.7(6) . . ?
C35 C15 N2 129.0(6) . . ?
C16 C15 N2 111.3(6) . . ?
O4 C16 C38 124.3(6) . . ?
O4 C16 C15 113.4(6) . . ?
C38 C16 C15 122.3(6) . . ?
C22 C17 C18 121.2(6) . . ?
C22 C17 N2 118.2(6) . . ?
C18 C17 N2 120.5(6) . . ?
C19 C18 C17 119.7(7) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 118.4(7) . . ?
C18 C19 C39 122.0(7) . . ?
C20 C19 C39 119.5(6) . . ?
C19 C20 C21 123.0(7) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 116.8(7) . . ?
C22 C21 C41 123.4(7) . . ?
C20 C21 C41 119.8(7) . . ?
C17 C22 C21 120.8(7) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C28 111.0(6) . . ?
C24 C23 P1 110.7(5) . . ?
C28 C23 P1 112.2(5) . . ?
C24 C23 H23 107.6 . . ?
C28 C23 H23 107.6 . . ?
P1 C23 H23 107.6 . . ?
C25 C24 C23 111.3(6) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.5(6) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 109.9(7) . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 111.2(6) . . ?
C28 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 C23 110.9(6) . . ?
C27 C28 H28A 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C34 120.2(6) . . ?
C30 C29 N1 122.1(6) . . ?
C34 C29 N1 117.7(6) . . ?
C29 C30 C31 120.6(6) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C32 C31 C30 117.4(6) . . ?
C32 C31 C55 120.5(6) . . ?
C30 C31 C55 122.1(6) . . ?
C33 C32 C31 123.9(6) . . ?
C33 C32 H32 118.1 . . ?
C31 C32 H32 118.1 . . ?
C32 C33 C34 117.0(6) . . ?
C32 C33 C57 120.4(6) . . ?
C34 C33 C57 122.7(6) . . ?
C29 C34 C33 120.9(6) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C15 C35 C36 118.9(6) . . ?
C15 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 C59 119.9(6) . . ?
C35 C36 C59 119.4(6) . . ?
C36 C37 C38 119.3(6) . . ?
C36 C37 C62 121.8(6) . . ?
C38 C37 C62 118.9(6) . . ?
C16 C38 C37 118.9(6) . . ?
C16 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 C63 108.7(7) . . ?
C40 C39 C19 109.5(6) . . ?
C63 C39 C19 112.1(6) . . ?
C40 C39 C64 109.0(6) . . ?
C63 C39 C64 108.6(6) . . ?
C19 C39 C64 109.0(6) . . ?
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 . . ?
C21 C41 C66 111.9(7) . . ?
C21 C41 C42 110.9(7) . . ?
C66 C41 C42 110.0(8) . . ?
C21 C41 C65 108.5(7) . . ?
C66 C41 C65 107.1(8) . . ?
C42 C41 C65 108.3(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 110.6(6) . . ?
C44 C43 P1 112.6(5) . . ?
C48 C43 P1 116.3(5) . . ?
C44 C43 H43 105.5 . . ?
C48 C43 H43 105.5 . . ?
P1 C43 H43 105.5 . . ?
C45 C44 C43 110.1(6) . . ?
C45 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 111.9(7) . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 111.4(7) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 C48 112.0(7) . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C43 C48 C47 108.4(7) . . ?
C43 C48 H48A 110.0 . . ?
C47 C48 H48A 110.0 . . ?
C43 C48 H48B 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C54 C49 C50 110.7(6) . . ?
C54 C49 P1 114.8(5) . . ?
C50 C49 P1 114.6(5) . . ?
C54 C49 H49 105.2 . . ?
C50 C49 H49 105.2 . . ?
P1 C49 H49 105.2 . . ?
C51 C50 C49 110.2(7) . . ?
C51 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C50 C51 C52 112.2(7) . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 111.4(7) . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 111.9(7) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C49 C54 C53 109.4(6) . . ?
C49 C54 H54A 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C49 C54 H54B 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C68 108.8(7) . . ?
C56 C55 C31 108.3(6) . . ?
C68 C55 C31 112.3(6) . . ?
C56 C55 C67 109.4(6) . . ?
C68 C55 C67 108.1(6) . . ?
C31 C55 C67 110.0(6) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C70 C57 C58 109.4(7) . . ?
C70 C57 C69 108.3(7) . . ?
C58 C57 C69 108.1(7) . . ?
C70 C57 C33 108.5(6) . . ?
C58 C57 C33 110.0(6) . . ?
C69 C57 C33 112.5(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O5 C59 C60 120.5(7) . . ?
O5 C59 C36 121.0(6) . . ?
C60 C59 C36 118.4(6) . . ?
C71 C60 C61 119.0(6) . . ?
C71 C60 C59 119.2(6) . . ?
C61 C60 C59 121.8(6) . . ?
C74 C61 C60 119.9(7) . . ?
C74 C61 C62 120.6(6) . . ?
C60 C61 C62 119.5(6) . . ?
O6 C62 C37 121.5(6) . . ?
O6 C62 C61 119.9(6) . . ?
C37 C62 C61 118.6(6) . . ?
C39 C63 H63A 109.5 . . ?
C39 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C39 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C39 C64 H64A 109.5 . . ?
C39 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C39 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C41 C65 H65A 109.5 . . ?
C41 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C41 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C41 C66 H66A 109.5 . . ?
C41 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C41 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C55 C67 H67A 109.5 . . ?
C55 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C55 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C55 C68 H68A 109.5 . . ?
C55 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C55 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C57 C69 H69A 109.5 . . ?
C57 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C57 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C57 C70 H70A 109.5 . . ?
C57 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C57 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C60 120.4(7) . . ?
C72 C71 H71 119.8 . . ?
C60 C71 H71 119.8 . . ?
C73 C72 C71 120.1(7) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.2(7) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C61 120.4(7) . . ?
C73 C74 H74 119.8 . . ?
C61 C74 H74 119.8 . . ?
Cl4 C76 Cl3 111.6(5) . . ?
Cl4 C76 H76A 109.3 . . ?
Cl3 C76 H76A 109.3 . . ?
Cl4 C76 H76B 109.3 . . ?
Cl3 C76 H76B 109.3 . . ?
H76A C76 H76B 108.0 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C1_1 C2_1 C3_1 112.3(12) . . ?
C1_1 C2_1 H2A_1 109.2 . . ?
C3_1 C2_1 H2A_1 109.2 . . ?
C1_1 C2_1 H2B_1 109.2 . . ?
C3_1 C2_1 H2B_1 109.2 . . ?
H2A_1 C2_1 H2B_1 107.9 . . ?
C2_1 C3_1 C4_1 112.4(10) . . ?
C2_1 C3_1 H3A_1 109.1 . . ?
C4_1 C3_1 H3A_1 109.1 . . ?
C2_1 C3_1 H3B_1 109.1 . . ?
C4_1 C3_1 H3B_1 109.1 . . ?
H3A_1 C3_1 H3B_1 107.8 . . ?
C3_1 C4_1 C5_1 111.3(9) . . ?
C3_1 C4_1 H4A_1 109.4 . . ?
C5_1 C4_1 H4A_1 109.4 . . ?
C3_1 C4_1 H4B_1 109.4 . . ?
C5_1 C4_1 H4B_1 109.4 . . ?
H4A_1 C4_1 H4B_1 108.0 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_1 109.5 . . ?
Cl1_3 C1_3 Cl2_3 110.5(13) . . ?
Cl1_3 C1_3 H1A_3 109.6 . . ?
Cl2_3 C1_3 H1A_3 109.6 . . ?
Cl1_3 C1_3 H1B_3 109.6 . . ?
Cl2_3 C1_3 H1B_3 109.6 . . ?
H1A_3 C1_3 H1B_3 108.1 . . ?
Cl1_4 C1_4 Cl2_4 110.5(7) . . ?
Cl1_4 C1_4 H1A_4 109.6 . . ?
Cl2_4 C1_4 H1A_4 109.6 . . ?
Cl1_4 C1_4 H1B_4 109.6 . . ?
Cl2_4 C1_4 H1B_4 109.6 . . ?
H1A_4 C1_4 H1B_4 108.1 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C3_5 C2_5 C1_5 103(3) . . ?
C3_5 C2_5 H2A_5 111.1 . . ?
C1_5 C2_5 H2A_5 111.1 . . ?
C3_5 C2_5 H2B_5 111.1 . . ?
C1_5 C2_5 H2B_5 111.1 . . ?
H2A_5 C2_5 H2B_5 109.0 . . ?
C4_5 C3_5 C2_5 107(3) . . ?
C4_5 C3_5 H3A_5 110.2 . . ?
C2_5 C3_5 H3A_5 110.2 . . ?
C4_5 C3_5 H3B_5 110.2 . . ?
C2_5 C3_5 H3B_5 110.2 . . ?
H3A_5 C3_5 H3B_5 108.5 . . ?
C3_5 C4_5 C5_5 105(2) . . ?
C3_5 C4_5 H4A_5 110.6 . . ?
C5_5 C4_5 H4A_5 110.6 . . ?
C3_5 C4_5 H4B_5 110.6 . . ?
C5_5 C4_5 H4B_5 110.6 . . ?
H4A_5 C4_5 H4B_5 108.8 . . ?
C4_5 C5_5 H5A_5 109.5 . . ?
C4_5 C5_5 H5B_5 109.5 . . ?
H5A_5 C5_5 H5B_5 109.5 . . ?
C4_5 C5_5 H5C_5 109.5 . . ?
H5A_5 C5_5 H5C_5 109.5 . . ?
H5B_5 C5_5 H5C_5 109.5 . . ?
Cl1_6 C1_6 Cl2_6 111.0(4) . . ?
Cl1_6 C1_6 H1A_6 109.4 . . ?
Cl2_6 C1_6 H1A_6 109.4 . . ?
Cl1_6 C1_6 H1B_6 109.4 . . ?
Cl2_6 C1_6 H1B_6 109.4 . . ?
H1A_6 C1_6 H1B_6 108.0 . . ?
Cl1_8 C1_8 Cl2_8 109.8(13) . . ?
Cl1_8 C1_8 H1A_8 109.7 . . ?
Cl2_8 C1_8 H1A_8 109.7 . . ?
Cl1_8 C1_8 H1B_8 109.7 . . ?
Cl2_8 C1_8 H1B_8 109.7 . . ?
H1A_8 C1_8 H1B_8 108.2 . . ?
C2_9 C1_9 H1A_9 109.5 . . ?
C2_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
C2_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
C3_9 C2_9 C1_9 113(2) . . ?
C3_9 C2_9 H2A_9 109.1 . . ?
C1_9 C2_9 H2A_9 109.1 . . ?
C3_9 C2_9 H2B_9 109.1 . . ?
C1_9 C2_9 H2B_9 109.1 . . ?
H2A_9 C2_9 H2B_9 107.8 . . ?
C2_9 C3_9 C4_9 115(2) . . ?
C2_9 C3_9 H3A_9 108.5 . . ?
C4_9 C3_9 H3A_9 108.5 . . ?
C2_9 C3_9 H3B_9 108.5 . . ?
C4_9 C3_9 H3B_9 108.5 . . ?
H3A_9 C3_9 H3B_9 107.5 . . ?
C3_9 C4_9 C5_9 108(2) . . ?
C3_9 C4_9 H4A_9 110.0 . . ?
C5_9 C4_9 H4A_9 110.0 . . ?
C3_9 C4_9 H4B_9 110.0 . . ?
C5_9 C4_9 H4B_9 110.0 . . ?
H4A_9 C4_9 H4B_9 108.4 . . ?
C4_9 C5_9 H5A_9 109.5 . . ?
C4_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
C4_9 C5_9 H5C_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.5 . . ?
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
Cl3 C76 1.761(9) . ?
Cl4 C76 1.759(8) . ?
P1 C43 1.834(7) . ?
P1 C23 1.841(7) . ?
P1 C49 1.846(7) . ?
P1 Si1 2.354(3) . ?
Si1 O1 1.743(5) . ?
Si1 N2 1.747(6) . ?
Si1 O4 1.767(5) . ?
Si1 N1 1.781(6) . ?
O1 C12 1.345(8) . ?
O2 C7 1.218(8) . ?
O3 C10 1.216(8) . ?
O4 C16 1.363(8) . ?
O5 C59 1.224(9) . ?
O6 C62 1.227(8) . ?
N1 C13 1.388(9) . ?
N1 C29 1.431(8) . ?
N2 C15 1.402(8) . ?
N2 C17 1.441(8) . ?
C1 C2 1.396(10) . ?
C1 C6 1.409(10) . ?
C1 C10 1.503(10) . ?
C2 C3 1.367(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.465(10) . ?
C7 C8 1.509(9) . ?
C8 C11 1.401(10) . ?
C8 C9 1.406(9) . ?
C9 C14 1.418(10) . ?
C9 C10 1.484(10) . ?
C11 C12 1.372(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(9) . ?
C13 C14 1.369(10) . ?
C14 H14 0.9500 . ?
C15 C35 1.382(10) . ?
C15 C16 1.395(9) . ?
C16 C38 1.366(9) . ?
C17 C22 1.372(10) . ?
C17 C18 1.400(10) . ?
C18 C19 1.388(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(10) . ?
C19 C39 1.531(10) . ?
C20 C21 1.406(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(10) . ?
C21 C41 1.510(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.537(9) . ?
C23 C28 1.543(10) . ?
C23 H23 1.0000 . ?
C24 C25 1.519(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.517(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.545(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.526(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.373(9) . ?
C29 C34 1.394(9) . ?
C30 C31 1.405(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(10) . ?
C31 C55 1.538(9) . ?
C32 C33 1.384(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.398(9) . ?
C33 C57 1.541(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.411(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(10) . ?
C36 C59 1.481(10) . ?
C37 C38 1.409(9) . ?
C37 C62 1.470(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.522(11) . ?
C39 C63 1.526(12) . ?
C39 C64 1.552(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C66 1.519(12) . ?
C41 C42 1.520(12) . ?
C41 C65 1.551(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.529(10) . ?
C43 C48 1.541(10) . ?
C43 H43 1.0000 . ?
C44 C45 1.509(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.514(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.510(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.542(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.537(10) . ?
C49 C50 1.541(11) . ?
C49 H49 1.0000 . ?
C50 C51 1.513(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.523(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.511(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.540(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.533(11) . ?
C55 C68 1.537(11) . ?
C55 C67 1.550(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C70 1.512(11) . ?
C57 C58 1.518(11) . ?
C57 C69 1.531(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.478(10) . ?
C60 C71 1.399(10) . ?
C60 C61 1.403(10) . ?
C61 C74 1.393(10) . ?
C61 C62 1.489(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.397(10) . ?
C71 H71 0.9500 . ?
C72 C73 1.376(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.388(11) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C1_1 C2_1 1.466(14) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.473(13) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.503(12) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.505(13) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
Cl1_3 C1_3 1.769(9) . ?
Cl2_3 C1_3 1.771(9) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
Cl1_4 C1_4 1.760(8) . ?
Cl2_4 C1_4 1.769(8) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
C1_5 C2_5 1.46(2) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C3_5 1.45(2) . ?
C2_5 H2A_5 0.9900 . ?
C2_5 H2B_5 0.9900 . ?
C3_5 C4_5 1.45(2) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 C5_5 1.46(2) . ?
C4_5 H4A_5 0.9900 . ?
C4_5 H4B_5 0.9900 . ?
C5_5 H5A_5 0.9800 . ?
C5_5 H5B_5 0.9800 . ?
C5_5 H5C_5 0.9800 . ?
Cl1_6 C1_6 1.767(6) . ?
Cl2_6 C1_6 1.775(6) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
Cl1_8 C1_8 1.768(9) . ?
Cl2_8 C1_8 1.771(9) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C1_9 C2_9 1.469(18) . ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?
C2_9 C3_9 1.469(17) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.493(18) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 C5_9 1.504(18) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
C5_9 H5A_9 0.9800 . ?
C5_9 H5B_9 0.9800 . ?
C5_9 H5C_9 0.9800 . ?
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
N2 Si1 O1 C12 121.5(5) . . . . ?
N1 Si1 O1 C12 -1.6(5) . . . . ?
P1 Si1 O1 C12 -120.0(4) . . . . ?
N2 Si1 O4 C16 1.2(5) . . . . ?
N1 Si1 O4 C16 124.3(5) . . . . ?
P1 Si1 O4 C16 -117.6(4) . . . . ?
O1 Si1 N1 C13 0.6(5) . . . . ?
N2 Si1 N1 C13 -94.6(5) . . . . ?
O4 Si1 N1 C13 175.3(5) . . . . ?
P1 Si1 N1 C13 86.7(5) . . . . ?
O1 Si1 N1 C29 161.0(5) . . . . ?
N2 Si1 N1 C29 65.8(6) . . . . ?
O4 Si1 N1 C29 -24.3(6) . . . . ?
P1 Si1 N1 C29 -112.9(5) . . . . ?
O1 Si1 N2 C15 176.9(5) . . . . ?
O4 Si1 N2 C15 0.9(5) . . . . ?
N1 Si1 N2 C15 -91.8(5) . . . . ?
P1 Si1 N2 C15 86.8(5) . . . . ?
O1 Si1 N2 C17 -11.4(6) . . . . ?
O4 Si1 N2 C17 172.6(6) . . . . ?
N1 Si1 N2 C17 79.9(6) . . . . ?
P1 Si1 N2 C17 -101.5(6) . . . . ?
C6 C1 C2 C3 0.3(11) . . . . ?
C10 C1 C2 C3 -177.6(7) . . . . ?
C1 C2 C3 C4 -0.4(11) . . . . ?
C2 C3 C4 C5 0.7(12) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C2 C1 C6 C5 -0.4(10) . . . . ?
C10 C1 C6 C5 177.4(6) . . . . ?
C2 C1 C6 C7 -179.8(7) . . . . ?
C10 C1 C6 C7 -2.0(10) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C4 C5 C6 C7 -179.9(7) . . . . ?
C1 C6 C7 O2 180.0(7) . . . . ?
C5 C6 C7 O2 0.6(11) . . . . ?
C1 C6 C7 C8 -1.8(10) . . . . ?
C5 C6 C7 C8 178.9(6) . . . . ?
O2 C7 C8 C11 2.7(10) . . . . ?
C6 C7 C8 C11 -175.6(6) . . . . ?
O2 C7 C8 C9 -179.6(7) . . . . ?
C6 C7 C8 C9 2.2(10) . . . . ?
C11 C8 C9 C14 0.0(10) . . . . ?
C7 C8 C9 C14 -177.7(6) . . . . ?
C11 C8 C9 C10 179.0(6) . . . . ?
C7 C8 C9 C10 1.3(10) . . . . ?
C8 C9 C10 O3 175.6(7) . . . . ?
C14 C9 C10 O3 -5.4(10) . . . . ?
C8 C9 C10 C1 -5.0(10) . . . . ?
C14 C9 C10 C1 174.0(6) . . . . ?
C2 C1 C10 O3 2.6(11) . . . . ?
C6 C1 C10 O3 -175.3(7) . . . . ?
C2 C1 C10 C9 -176.8(7) . . . . ?
C6 C1 C10 C9 5.3(10) . . . . ?
C9 C8 C11 C12 -1.6(10) . . . . ?
C7 C8 C11 C12 176.2(6) . . . . ?
Si1 O1 C12 C11 -179.2(5) . . . . ?
Si1 O1 C12 C13 2.3(7) . . . . ?
C8 C11 C12 O1 -176.1(6) . . . . ?
C8 C11 C12 C13 2.3(10) . . . . ?
C29 N1 C13 C14 20.3(10) . . . . ?
Si1 N1 C13 C14 -178.2(6) . . . . ?
C29 N1 C13 C12 -161.0(6) . . . . ?
Si1 N1 C13 C12 0.5(7) . . . . ?
O1 C12 C13 C14 177.1(6) . . . . ?
C11 C12 C13 C14 -1.5(10) . . . . ?
O1 C12 C13 N1 -1.8(8) . . . . ?
C11 C12 C13 N1 179.6(6) . . . . ?
N1 C13 C14 C9 178.5(6) . . . . ?
C12 C13 C14 C9 -0.1(10) . . . . ?
C8 C9 C14 C13 0.8(10) . . . . ?
C10 C9 C14 C13 -178.2(6) . . . . ?
C17 N2 C15 C35 4.2(10) . . . . ?
Si1 N2 C15 C35 176.4(6) . . . . ?
C17 N2 C15 C16 -175.0(6) . . . . ?
Si1 N2 C15 C16 -2.8(7) . . . . ?
Si1 O4 C16 C38 177.0(5) . . . . ?
Si1 O4 C16 C15 -3.0(7) . . . . ?
C35 C15 C16 O4 -175.6(6) . . . . ?
N2 C15 C16 O4 3.6(8) . . . . ?
C35 C15 C16 C38 4.4(10) . . . . ?
N2 C15 C16 C38 -176.3(6) . . . . ?
C15 N2 C17 C22 106.7(7) . . . . ?
Si1 N2 C17 C22 -64.5(8) . . . . ?
C15 N2 C17 C18 -75.5(8) . . . . ?
Si1 N2 C17 C18 113.3(6) . . . . ?
C22 C17 C18 C19 1.6(10) . . . . ?
N2 C17 C18 C19 -176.1(6) . . . . ?
C17 C18 C19 C20 -0.4(10) . . . . ?
C17 C18 C19 C39 176.2(6) . . . . ?
C18 C19 C20 C21 -0.5(11) . . . . ?
C39 C19 C20 C21 -177.2(7) . . . . ?
C19 C20 C21 C22 0.2(11) . . . . ?
C19 C20 C21 C41 179.6(7) . . . . ?
C18 C17 C22 C21 -2.0(10) . . . . ?
N2 C17 C22 C21 175.7(6) . . . . ?
C20 C21 C22 C17 1.1(10) . . . . ?
C41 C21 C22 C17 -178.4(7) . . . . ?
C43 P1 C23 C24 -59.6(6) . . . . ?
C49 P1 C23 C24 177.9(5) . . . . ?
Si1 P1 C23 C24 57.6(6) . . . . ?
C43 P1 C23 C28 175.9(5) . . . . ?
C49 P1 C23 C28 53.4(6) . . . . ?
Si1 P1 C23 C28 -66.9(5) . . . . ?
C28 C23 C24 C25 -54.7(8) . . . . ?
P1 C23 C24 C25 -179.9(6) . . . . ?
C23 C24 C25 C26 56.9(9) . . . . ?
C24 C25 C26 C27 -57.5(9) . . . . ?
C25 C26 C27 C28 57.3(9) . . . . ?
C26 C27 C28 C23 -56.0(9) . . . . ?
C24 C23 C28 C27 54.5(8) . . . . ?
P1 C23 C28 C27 178.8(5) . . . . ?
C13 N1 C29 C30 -75.0(9) . . . . ?
Si1 N1 C29 C30 125.9(6) . . . . ?
C13 N1 C29 C34 104.4(7) . . . . ?
Si1 N1 C29 C34 -54.7(8) . . . . ?
C34 C29 C30 C31 -0.8(10) . . . . ?
N1 C29 C30 C31 178.6(6) . . . . ?
C29 C30 C31 C32 0.6(10) . . . . ?
C29 C30 C31 C55 -176.7(7) . . . . ?
C30 C31 C32 C33 0.4(11) . . . . ?
C55 C31 C32 C33 177.7(7) . . . . ?
C31 C32 C33 C34 -1.1(11) . . . . ?
C31 C32 C33 C57 180.0(7) . . . . ?
C30 C29 C34 C33 0.0(10) . . . . ?
N1 C29 C34 C33 -179.4(6) . . . . ?
C32 C33 C34 C29 0.9(10) . . . . ?
C57 C33 C34 C29 179.8(6) . . . . ?
C16 C15 C35 C36 -1.6(10) . . . . ?
N2 C15 C35 C36 179.3(6) . . . . ?
C15 C35 C36 C37 -1.9(10) . . . . ?
C15 C35 C36 C59 177.3(6) . . . . ?
C35 C36 C37 C38 2.9(10) . . . . ?
C59 C36 C37 C38 -176.4(6) . . . . ?
C35 C36 C37 C62 -175.8(7) . . . . ?
C59 C36 C37 C62 5.0(11) . . . . ?
O4 C16 C38 C37 176.6(6) . . . . ?
C15 C16 C38 C37 -3.5(10) . . . . ?
C36 C37 C38 C16 -0.2(10) . . . . ?
C62 C37 C38 C16 178.5(6) . . . . ?
C18 C19 C39 C40 -116.7(8) . . . . ?
C20 C19 C39 C40 59.8(9) . . . . ?
C18 C19 C39 C63 3.9(10) . . . . ?
C20 C19 C39 C63 -179.5(7) . . . . ?
C18 C19 C39 C64 124.2(7) . . . . ?
C20 C19 C39 C64 -59.3(9) . . . . ?
C22 C21 C41 C66 2.6(12) . . . . ?
C20 C21 C41 C66 -176.8(8) . . . . ?
C22 C21 C41 C42 -120.6(8) . . . . ?
C20 C21 C41 C42 60.0(10) . . . . ?
C22 C21 C41 C65 120.6(8) . . . . ?
C20 C21 C41 C65 -58.8(9) . . . . ?
C23 P1 C43 C44 -172.8(5) . . . . ?
C49 P1 C43 C44 -56.0(6) . . . . ?
Si1 P1 C43 C44 70.0(6) . . . . ?
C23 P1 C43 C48 -43.7(6) . . . . ?
C49 P1 C43 C48 73.1(6) . . . . ?
Si1 P1 C43 C48 -160.9(5) . . . . ?
C48 C43 C44 C45 59.0(9) . . . . ?
P1 C43 C44 C45 -169.0(6) . . . . ?
C43 C44 C45 C46 -56.6(9) . . . . ?
C44 C45 C46 C47 54.8(10) . . . . ?
C45 C46 C47 C48 -55.2(9) . . . . ?
C44 C43 C48 C47 -58.3(8) . . . . ?
P1 C43 C48 C47 171.7(5) . . . . ?
C46 C47 C48 C43 56.6(9) . . . . ?
C43 P1 C49 C54 70.4(6) . . . . ?
C23 P1 C49 C54 -172.7(6) . . . . ?
Si1 P1 C49 C54 -54.2(6) . . . . ?
C43 P1 C49 C50 -59.3(7) . . . . ?
C23 P1 C49 C50 57.6(7) . . . . ?
Si1 P1 C49 C50 176.1(5) . . . . ?
C54 C49 C50 C51 57.7(9) . . . . ?
P1 C49 C50 C51 -170.6(6) . . . . ?
C49 C50 C51 C52 -55.7(9) . . . . ?
C50 C51 C52 C53 54.6(10) . . . . ?
C51 C52 C53 C54 -54.8(9) . . . . ?
C50 C49 C54 C53 -57.6(8) . . . . ?
P1 C49 C54 C53 170.8(5) . . . . ?
C52 C53 C54 C49 56.5(9) . . . . ?
C32 C31 C55 C56 -64.6(9) . . . . ?
C30 C31 C55 C56 112.6(8) . . . . ?
C32 C31 C55 C68 175.2(7) . . . . ?
C30 C31 C55 C68 -7.6(10) . . . . ?
C32 C31 C55 C67 54.8(9) . . . . ?
C30 C31 C55 C67 -128.0(7) . . . . ?
C32 C33 C57 C70 -56.0(9) . . . . ?
C34 C33 C57 C70 125.1(7) . . . . ?
C32 C33 C57 C58 63.6(9) . . . . ?
C34 C33 C57 C58 -115.3(8) . . . . ?
C32 C33 C57 C69 -175.8(7) . . . . ?
C34 C33 C57 C69 5.3(10) . . . . ?
C37 C36 C59 O5 173.6(7) . . . . ?
C35 C36 C59 O5 -5.7(11) . . . . ?
C37 C36 C59 C60 -2.5(10) . . . . ?
C35 C36 C59 C60 178.2(6) . . . . ?
O5 C59 C60 C71 2.5(11) . . . . ?
C36 C59 C60 C71 178.6(7) . . . . ?
O5 C59 C60 C61 -176.9(7) . . . . ?
C36 C59 C60 C61 -0.8(11) . . . . ?
C71 C60 C61 C74 0.7(11) . . . . ?
C59 C60 C61 C74 -180.0(7) . . . . ?
C71 C60 C61 C62 -177.8(7) . . . . ?
C59 C60 C61 C62 1.6(11) . . . . ?
C36 C37 C62 O6 173.0(7) . . . . ?
C38 C37 C62 O6 -5.7(11) . . . . ?
C36 C37 C62 C61 -4.1(11) . . . . ?
C38 C37 C62 C61 177.2(7) . . . . ?
C74 C61 C62 O6 5.2(12) . . . . ?
C60 C61 C62 O6 -176.4(7) . . . . ?
C74 C61 C62 C37 -177.7(7) . . . . ?
C60 C61 C62 C37 0.7(11) . . . . ?
C61 C60 C71 C72 -0.7(11) . . . . ?
C59 C60 C71 C72 179.9(7) . . . . ?
C60 C71 C72 C73 0.2(12) . . . . ?
C71 C72 C73 C74 0.4(12) . . . . ?
C72 C73 C74 C61 -0.5(12) . . . . ?
C60 C61 C74 C73 -0.1(12) . . . . ?
C62 C61 C74 C73 178.4(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 -69.1(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -175.1(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 174(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 171(3) . . . . ?
C1_9 C2_9 C3_9 C4_9 18(9) . . . . ?
C2_9 C3_9 C4_9 C5_9 176(7) . . . . ?
