#------------------------------------------------------------------------------
#$Date: 2019-06-11 03:16:57 +0300 (Tue, 11 Jun 2019) $
#$Revision: 215798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551310.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_1551310
loop_
_publ_author_name
'Mazzier, Daniela'
'De, Soumen'
'Wicher, Barbara'
'Maurizot, Victor'
'Huc, Ivan'
_publ_section_title
;
 Interplay of secondary and tertiary folding in abiotic foldamers
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC01322A
_journal_year                    2019
_chemical_formula_moiety
'2(C121 H148 N18 O21 Si), C6H14, 4.78(C H Cl3), 4O'
_chemical_formula_sum            'C252.78 H314.78 Cl14.33 N36 O46 Si2'
_chemical_formula_weight         5157.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-08 deposited with the CCDC.    2019-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.564(2)
_cell_angle_beta                 99.814(2)
_cell_angle_gamma                102.609(3)
_cell_formula_units_Z            1
_cell_length_a                   17.7180(6)
_cell_length_b                   18.1791(5)
_cell_length_c                   22.9828(6)
_cell_measurement_reflns_used    25338
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.82
_cell_measurement_theta_min      1.98
_cell_volume                     6983.8(4)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2015)'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2015)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2015)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Microfocus rotating Cu anode Rigaku FRX 3kW'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            79828
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.618
_diffrn_reflns_theta_min         1.988
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             2723
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1440
_refine_ls_number_reflns         26994
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      2.131
_refine_ls_R_factor_all          0.1799
_refine_ls_R_factor_gt           0.1523
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3751
_refine_ls_wR_factor_ref         0.3988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17895
_reflns_number_total             26994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc01322a2.cif
_cod_data_source_block           4
_cod_database_code               1551310
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.588
_shelx_estimated_absorpt_t_max   0.943
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
Cl1R Cl 0.86427(18) 0.68113(19) 0.72263(14) 0.1371(9) Uani 1 1 d . . . . .
Cl2R Cl 0.8753(4) 0.8026(3) 0.8180(2) 0.255(3) Uani 1 1 d . . . . .
Cl3R Cl 0.7265(2) 0.68211(18) 0.77090(14) 0.1360(9) Uani 1 1 d . . . . .
C1R C 0.8122(6) 0.7408(6) 0.7562(4) 0.111(3) Uani 1 1 d . . . . .
H1R H 0.794955 0.772165 0.726642 0.133 Uiso 1 1 calc R U . . .
Cl4R Cl 0.27301(14) 0.49947(13) 0.82361(14) 0.1199(8) Uani 1 1 d . . . . .
Cl5R Cl 0.14222(16) 0.3796(2) 0.82980(14) 0.1392(10) Uani 1 1 d . . . . .
Cl6R Cl 0.1679(2) 0.4093(3) 0.71593(14) 0.1599(13) Uani 1 1 d . . . . .
C2R C 0.2117(5) 0.4099(5) 0.7894(4) 0.099(2) Uani 1 1 d . . . . .
H2R H 0.245469 0.372540 0.788000 0.119 Uiso 1 1 calc R U . . .
Si1C Si 0.1785(2) 1.0240(2) 0.04582(11) 0.1283(11) Uani 1 1 d D . . . .
O1B O 0.7960(5) 1.1218(8) 0.5749(6) 0.089(4) Uani 0.63(2) 1 d . . P A 1
O1C O 0.4726(2) 1.24320(19) 0.44073(14) 0.0611(9) Uani 1 1 d . . . . .
O2B O 0.6811(6) 1.0394(7) 0.5625(7) 0.077(3) Uani 0.63(2) 1 d . . P A 1
O2C O 0.4580(3) 0.7723(2) 0.76001(16) 0.0686(10) Uani 1 1 d . . . . .
O3B O 0.3615(3) 1.0451(2) 0.5576(2) 0.0775(11) Uani 1 1 d . . . . .
O3C O 0.9880(3) 0.8049(3) 0.6328(2) 0.0956(15) Uani 1 1 d . . . . .
O4B O 0.7298(2) 0.8613(2) 0.71268(19) 0.0723(10) Uani 1 1 d . . . . .
O4C O 0.8659(6) 0.8590(7) 0.2651(5) 0.173(4) Uani 1 1 d . . . . .
O5B O 0.7831(4) 0.7269(3) 0.4395(2) 0.1016(17) Uani 1 1 d . . . . .
O5C O 0.2143(4) 0.9582(3) 0.2112(2) 0.0972(16) Uani 1 1 d . . . . .
O6B O 0.6407(3) 0.9657(3) 0.18039(17) 0.0788(11) Uani 1 1 d . . . . .
O6C O 0.5932(3) 0.5396(2) 0.37631(16) 0.0712(10) Uani 1 1 d . . . . .
O7B O 0.2846(3) 0.7776(3) 0.34565(18) 0.0788(12) Uani 1 1 d . . . . .
O7C O 0.4547(2) 0.8665(2) -0.02835(13) 0.0599(8) Uani 1 1 d . . . . .
O8B O 0.6568(3) 0.6765(2) 0.20405(16) 0.0703(10) Uani 1 1 d . . . . .
O8C O 0.2047(3) 0.5349(3) 0.33593(19) 0.0816(12) Uani 1 1 d . . . . .
O9B O 0.2311(3) 0.7808(3) 0.08533(19) 0.0750(11) Uani 1 1 d . . . . .
O9C O 0.6382(2) 0.6222(2) -0.00470(17) 0.0662(9) Uani 1 1 d . . . . .
O10B O 0.4176(3) 0.4660(2) 0.23262(18) 0.0740(11) Uani 1 1 d . . . . .
O11B O 0.3656(3) 0.6568(2) -0.07004(17) 0.0744(11) Uani 1 1 d . U . . .
C63A C 0.2319(4) 0.6266(4) -0.0315(3) 0.0800(16) Uani 1 1 d . U . . .
H63A H 0.217672 0.598946 -0.073425 0.120 Uiso 1 1 calc R U . . .
H63B H 0.240975 0.681913 -0.030614 0.120 Uiso 1 1 calc R U . . .
H63C H 0.188828 0.609794 -0.011103 0.120 Uiso 1 1 calc R U . . .
N1B N 0.7245(3) 1.0959(3) 0.5545(2) 0.0681(12) Uani 1 1 d . . . . .
O12B O 0.3022(3) 0.6107(2) -0.00172(17) 0.0694(9) Uani 1 1 d . U . . .
N2B N 0.5601(3) 1.0972(2) 0.54228(16) 0.0554(10) Uani 1 1 d . . . . .
N3B N 0.4687(3) 1.0075(2) 0.60064(16) 0.0522(9) Uani 1 1 d . . . . .
H3B H 0.519516 1.012692 0.601823 0.063 Uiso 1 1 calc R U . . .
N4B N 0.5601(3) 0.9255(2) 0.65888(16) 0.0511(9) Uani 1 1 d . . . . .
N5B N 0.7157(3) 0.9431(2) 0.6502(2) 0.0603(10) Uani 1 1 d . . . . .
H5B H 0.682520 0.961208 0.626656 0.072 Uiso 1 1 calc R U . . .
N6B N 0.7914(3) 0.8752(2) 0.55986(19) 0.0620(11) Uani 1 1 d . . . . .
N7B N 0.7244(3) 0.8261(3) 0.4434(2) 0.0716(13) Uani 1 1 d . . . . .
H7B H 0.724645 0.870614 0.464639 0.086 Uiso 1 1 calc R U . . .
N8B N 0.6518(3) 0.8649(3) 0.30176(19) 0.0732(13) Uani 1 1 d . . . . .
N9B N 0.5486(3) 0.9162(3) 0.23027(18) 0.0693(13) Uani 1 1 d . . . . .
H9B H 0.537868 0.887857 0.257132 0.083 Uiso 1 1 calc R U . . .
N10B N 0.4083(3) 0.8723(2) 0.25944(17) 0.0667(13) Uani 1 1 d . . . . .
N11B N 0.3982(3) 0.7601(2) 0.31879(17) 0.0616(11) Uani 1 1 d . . . . .
H11B H 0.431053 0.776390 0.296047 0.074 Uiso 1 1 calc R U . . .
N12B N 0.5063(3) 0.6928(2) 0.28339(15) 0.0549(10) Uani 1 1 d . . . . .
N13B N 0.5501(3) 0.7257(2) 0.18292(16) 0.0545(9) Uani 1 1 d . . . . .
H13B H 0.505896 0.728883 0.194586 0.065 Uiso 1 1 calc R U . . .
N14B N 0.4290(3) 0.7646(2) 0.11976(15) 0.0518(9) Uani 1 1 d . . . . .
N15B N 0.2926(3) 0.7209(3) 0.15171(19) 0.0636(11) Uani 1 1 d . . . . .
H15B H 0.338811 0.714763 0.168356 0.076 Uiso 1 1 calc R U . . .
N16B N 0.3057(3) 0.5979(2) 0.19544(18) 0.0592(10) Uani 1 1 d . . . . .
N17B N 0.4200(3) 0.5423(2) 0.16303(17) 0.0573(10) Uani 1 1 d . . . . .
H17B H 0.401559 0.579592 0.150292 0.069 Uiso 1 1 calc R U . . .
N18B N 0.4283(3) 0.5751(2) 0.05525(17) 0.0546(9) Uani 1 1 d . . . . .
C1A C 0.6883(4) 1.1446(3) 0.5190(2) 0.0617(13) Uani 1 1 d . . . . .
C1B C 0.4319(3) 1.0480(3) 0.5661(2) 0.0570(12) Uani 1 1 d . . . . .
C1C C 0.3963(4) 1.2547(3) 0.4423(2) 0.0667(15) Uani 1 1 d . . . . .
H1CA H 0.394318 1.276231 0.484070 0.080 Uiso 1 1 calc R U . . .
H1CB H 0.356326 1.204773 0.429240 0.080 Uiso 1 1 calc R U . . .
C2A C 0.7360(4) 1.1903(3) 0.4910(3) 0.0731(15) Uani 1 1 d . . . . .
H2A H 0.789932 1.189039 0.495114 0.088 Uiso 1 1 calc R U . . .
C2B C 0.6881(3) 0.8956(3) 0.6845(2) 0.0581(11) Uani 1 1 d . . . . .
C2C C 0.3771(4) 1.3094(3) 0.4012(2) 0.0691(15) Uani 1 1 d . . . . .
H2C H 0.379761 1.286121 0.359578 0.083 Uiso 1 1 calc R U . . .
C3A C 0.7070(4) 1.2388(3) 0.4564(3) 0.0742(16) Uani 1 1 d . . . . .
H3A H 0.740990 1.270880 0.437551 0.089 Uiso 1 1 calc R U . . .
C3B C 0.7982(3) 0.9655(3) 0.6509(3) 0.0662(13) Uani 1 1 d . . . . .
H3BA H 0.827749 0.979460 0.693206 0.079 Uiso 1 1 calc R U . . .
H3BB H 0.808865 1.012025 0.632949 0.079 Uiso 1 1 calc R U . . .
C3C C 0.4381(4) 1.3871(3) 0.4196(3) 0.0749(16) Uani 1 1 d . . . . .
H3CA H 0.435067 1.412326 0.459588 0.112 Uiso 1 1 calc R U . . .
H3CB H 0.426927 1.419468 0.390353 0.112 Uiso 1 1 calc R U . . .
H3CC H 0.491219 1.379213 0.420571 0.112 Uiso 1 1 calc R U . . .
C4A C 0.6287(5) 1.2397(3) 0.4500(2) 0.0730(17) Uani 1 1 d . . . . .
H4A H 0.608750 1.272506 0.426172 0.088 Uiso 1 1 calc R U . . .
C4B C 0.7738(5) 0.7871(3) 0.4664(3) 0.0794(18) Uani 1 1 d . . . . .
C4C C 0.2950(5) 1.3165(4) 0.4000(3) 0.0848(19) Uani 1 1 d . . . . .
H4CA H 0.257574 1.267609 0.379740 0.127 Uiso 1 1 calc R U . . .
H4CB H 0.285333 1.357013 0.378063 0.127 Uiso 1 1 calc R U . . .
H4CC H 0.287817 1.329660 0.441251 0.127 Uiso 1 1 calc R U . . .
C5A C 0.5773(4) 1.1928(3) 0.4781(2) 0.0582(12) Uani 1 1 d . . . . .
C5B C 0.6699(5) 0.7992(3) 0.3849(2) 0.0818(19) Uani 1 1 d . . . . .
H5BA H 0.618524 0.810508 0.388487 0.098 Uiso 1 1 calc R U . . .
H5BB H 0.660689 0.742696 0.373749 0.098 Uiso 1 1 calc R U . . .
C5C C 0.4819(4) 0.7028(3) 0.7740(2) 0.0723(16) Uani 1 1 d D . . . .
C6A C 0.4976(4) 1.1933(3) 0.4730(2) 0.0611(13) Uani 1 1 d . . . . .
C6B C 0.6205(5) 0.9294(3) 0.2191(2) 0.0720(16) Uani 1 1 d . . . . .
C6C C 0.5515(5) 0.7238(4) 0.8278(3) 0.089(2) Uani 1 1 d D . . . .
H6CA H 0.596873 0.757746 0.818302 0.134 Uiso 1 1 calc R U . . .
H6CB H 0.565607 0.676884 0.836848 0.134 Uiso 1 1 calc R U . . .
H6CC H 0.536568 0.750104 0.862875 0.134 Uiso 1 1 calc R U . . .
C7A C 0.4496(4) 1.1460(3) 0.5008(2) 0.0582(12) Uani 1 1 d . . . . .
H7A H 0.395152 1.144674 0.497482 0.070 Uiso 1 1 calc R U . . .
C7B C 0.4868(4) 0.9462(3) 0.2004(2) 0.0645(14) Uani 1 1 d . . . . .
H7BA H 0.477127 0.927335 0.156432 0.077 Uiso 1 1 calc R U . . .
H7BB H 0.504300 1.002966 0.208149 0.077 Uiso 1 1 calc R U . . .
C7C C 0.4984(4) 0.6576(3) 0.7182(3) 0.0721(15) Uani 1 1 d . . . . .
H7CA H 0.452862 0.647661 0.684728 0.108 Uiso 1 1 calc R U . . .
H7CB H 0.507708 0.608622 0.726631 0.108 Uiso 1 1 calc R U . . .
H7CC H 0.545402 0.687365 0.707431 0.108 Uiso 1 1 calc R U . . .
C8A C 0.4863(4) 1.0992(3) 0.53462(19) 0.0566(12) Uani 1 1 d . . . . .
C8B C 0.3382(4) 0.7937(3) 0.3188(2) 0.0673(15) Uani 1 1 d . . . . .
C8C C 0.4067(5) 0.6575(4) 0.7891(3) 0.092(2) Uani 1 1 d . . . . .
H8CA H 0.396011 0.686189 0.825124 0.138 Uiso 1 1 calc R U . . .
H8CB H 0.413760 0.607507 0.796640 0.138 Uiso 1 1 calc R U . . .
H8CC H 0.362013 0.649693 0.755239 0.138 Uiso 1 1 calc R U . . .
C9A C 0.6077(3) 1.1430(3) 0.51410(19) 0.0566(12) Uani 1 1 d . . . . .
C9B C 0.5958(4) 0.6897(3) 0.2151(2) 0.0589(12) Uani 1 1 d . . . . .
C9C C 1.0335(4) 0.8415(5) 0.6923(4) 0.097(2) Uiso 1 1 d D . . . .
C10A C 0.4334(3) 0.9575(3) 0.6351(2) 0.0548(11) Uani 1 1 d . . . . .
C10B C 0.2911(4) 0.7629(3) 0.1088(2) 0.0624(13) Uani 1 1 d . . . . .
C10C C 1.1077(4) 0.8132(4) 0.7038(4) 0.104(2) Uiso 1 1 d D . . . .
C11A C 0.3572(3) 0.9480(3) 0.6414(2) 0.0610(12) Uani 1 1 d . . . . .
H11A H 0.325074 0.976265 0.621733 0.073 Uiso 1 1 calc R U . . .
C11B C 0.2243(4) 0.6846(4) 0.1730(3) 0.0739(15) Uani 1 1 d . . . . .
C11C C 1.0876(7) 0.7279(5) 0.7032(7) 0.152(4) Uiso 1 1 d D . . . .
C12A C 0.3250(4) 0.8975(3) 0.6761(3) 0.0684(14) Uani 1 1 d . . . . .
H12A H 0.271619 0.892474 0.679720 0.082 Uiso 1 1 calc R U . . .
C12B C 0.3923(4) 0.5128(3) 0.2078(2) 0.0597(12) Uani 1 1 d . . . . .
C12C C 1.1584(7) 0.6938(8) 0.7066(6) 0.152(4) Uiso 1 1 d D . . . .
C13A C 0.3687(4) 0.8549(3) 0.7052(2) 0.0626(13) Uani 1 1 d . . . . .
H13A H 0.345770 0.820539 0.728435 0.075 Uiso 1 1 calc R U . . .
C13B C 0.4789(4) 0.5155(3) 0.1347(2) 0.0604(12) Uani 1 1 d . . . . .
H13C H 0.460886 0.459250 0.119822 0.072 Uiso 1 1 calc R U . . .
H13D H 0.529434 0.526521 0.164429 0.072 Uiso 1 1 calc R U . . .
C13C C 1.1693(7) 0.8638(8) 0.7565(5) 0.167(5) Uiso 1 1 d D . . . .
C14A C 0.4475(3) 0.8631(3) 0.70006(19) 0.0537(11) Uani 1 1 d . . . . .
C14C C 1.1481(12) 0.8958(12) 0.8143(7) 0.210(7) Uiso 1 1 d D . . . .
C15A C 0.4953(4) 0.8203(3) 0.72883(19) 0.0592(13) Uani 1 1 d . . . . .
C15C C 0.9212(12) 0.8227(11) 0.2911(9) 0.204(7) Uiso 1 1 d D . . . .
C16A C 0.5731(4) 0.8317(3) 0.7235(2) 0.0605(13) Uani 1 1 d . . . . .
H16A H 0.606653 0.804813 0.743337 0.073 Uiso 1 1 calc R U . . .
C16C C 0.9731(15) 0.8301(12) 0.2454(10) 0.314(15) Uiso 1 1 d D . . . .
C17A C 0.6021(3) 0.8843(3) 0.6879(2) 0.0591(12) Uani 1 1 d . . . . .
C17C C 1.0082(19) 0.9128(14) 0.2430(11) 0.44(2) Uiso 1 1 d D . . . .
C18A C 0.4827(3) 0.9145(2) 0.66479(18) 0.0514(11) Uani 1 1 d . . . . .
C18C C 0.9900(17) 0.9380(14) 0.1836(12) 0.291(13) Uiso 1 1 d D . . . .
C19A C 0.8294(4) 0.9045(3) 0.6173(2) 0.0643(13) Uani 1 1 d . . . . .
C19C C 1.0431(19) 0.800(2) 0.2677(16) 0.42(2) Uiso 1 1 d D . . . .
C20A C 0.8944(4) 0.8830(4) 0.6438(2) 0.0719(15) Uani 1 1 d . . . . .
H20A H 0.919601 0.905045 0.684444 0.086 Uiso 1 1 calc R U . . .
C20C C 1.0529(17) 0.7517(16) 0.3155(13) 0.287(13) Uiso 1 1 d D . . . .
C21A C 0.9230(4) 0.8295(4) 0.6113(3) 0.0765(16) Uani 1 1 d . . . . .
C21C C 0.2092(6) 1.0072(5) 0.1664(3) 0.093(2) Uani 1 1 d . . . . .
H21A H 0.260827 1.044805 0.172280 0.112 Uiso 1 1 calc R U . . .
H21B H 0.169148 1.036236 0.172757 0.112 Uiso 1 1 calc R U . . .
C22A C 0.8853(4) 0.7972(4) 0.5526(3) 0.0771(16) Uani 1 1 d . . . . .
H22A H 0.903175 0.759816 0.528914 0.093 Uiso 1 1 calc R U . . .
C22C C 0.1879(5) 0.9635(5) 0.1041(3) 0.097(2) Uani 1 1 d . . . . .
H22B H 0.136965 0.925004 0.098743 0.116 Uiso 1 1 calc R U . . .
H22C H 0.228619 0.935389 0.097692 0.116 Uiso 1 1 calc R U . . .
C23A C 0.8188(4) 0.8225(3) 0.5298(2) 0.0662(14) Uani 1 1 d . . . . .
C23C C 0.2781(8) 1.0988(8) 0.0622(7) 0.156(4) Uiso 1 1 d D . . . .
C24A C 0.6989(5) 0.8347(4) 0.3361(3) 0.0791(18) Uani 1 1 d . . . . .
C24C C 0.1557(9) 0.9575(9) -0.0311(7) 0.163(5) Uiso 1 1 d . . . . .
C25A C 0.7707(7) 0.8305(5) 0.3263(3) 0.108(3) Uani 1 1 d . . . . .
H25A H 0.802840 0.806065 0.350216 0.129 Uiso 1 1 calc R U . . .
C25C C 0.0945(8) 1.0720(9) 0.0468(7) 0.170(5) Uiso 1 1 d D . . . .
C26A C 0.7958(7) 0.8626(7) 0.2806(5) 0.129(4) Uani 1 1 d . . . . .
C26C C 0.6635(4) 0.5199(4) 0.3657(3) 0.0768(15) Uiso 1 1 d . . . . .
C27A C 0.7455(6) 0.8955(6) 0.2441(3) 0.104(3) Uani 1 1 d . . . . .
H27A H 0.760895 0.916457 0.211243 0.125 Uiso 1 1 calc R U . . .
C27C C 0.6862(4) 0.4729(4) 0.4124(3) 0.0862(18) Uiso 1 1 d D . . . .
C28A C 0.6772(5) 0.8961(4) 0.2573(2) 0.0753(16) Uani 1 1 d . . . . .
C28C C 0.7602(5) 0.4479(5) 0.3993(4) 0.104(2) Uiso 1 1 d D . . . .
C29A C 0.4113(4) 0.9225(3) 0.22173(19) 0.0633(14) Uani 1 1 d . . . . .
C29C C 0.7009(5) 0.5200(5) 0.4759(4) 0.0913(19) Uiso 1 1 d . . . . .
C30A C 0.3469(4) 0.9518(3) 0.2021(2) 0.0703(16) Uani 1 1 d . . . . .
H30A H 0.349868 0.985242 0.174048 0.084 Uiso 1 1 calc R U . . .
C30C C 0.3974(4) 0.8921(3) -0.0701(2) 0.0652(14) Uani 1 1 d . . . . .
C31A C 0.2797(5) 0.9319(4) 0.2237(2) 0.0794(18) Uani 1 1 d . . . . .
C31C C 0.4446(5) 0.9145(4) -0.1161(2) 0.0809(18) Uani 1 1 d . . . . .
H31A H 0.489098 0.958830 -0.097252 0.121 Uiso 1 1 calc R U . . .
H31B H 0.410680 0.928074 -0.149101 0.121 Uiso 1 1 calc R U . . .
H31C H 0.464748 0.871299 -0.132033 0.121 Uiso 1 1 calc R U . . .
C32A C 0.2785(5) 0.8816(4) 0.2650(3) 0.0769(17) Uani 1 1 d . . . . .
H32A H 0.233821 0.868193 0.282546 0.092 Uiso 1 1 calc R U . . .
C32C C 0.3233(4) 0.8265(4) -0.0992(2) 0.0787(17) Uani 1 1 d . . . . .
H32B H 0.338533 0.777738 -0.105808 0.118 Uiso 1 1 calc R U . . .
H32C H 0.298661 0.836344 -0.137841 0.118 Uiso 1 1 calc R U . . .
H32D H 0.285591 0.823697 -0.072482 0.118 Uiso 1 1 calc R U . . .
C33A C 0.3415(4) 0.8533(3) 0.2792(2) 0.0697(16) Uani 1 1 d . . . . .
C33C C 0.3758(4) 0.9610(3) -0.0378(3) 0.0719(15) Uani 1 1 d . . . . .
H33A H 0.345855 0.945344 -0.007729 0.108 Uiso 1 1 calc R U . . .
H33B H 0.343500 0.981794 -0.067046 0.108 Uiso 1 1 calc R U . . .
H33C H 0.424237 1.000521 -0.017874 0.108 Uiso 1 1 calc R U . . .
C34A C 0.4173(3) 0.7029(3) 0.34921(19) 0.0561(12) Uani 1 1 d . . . . .
C34C C 0.1463(4) 0.5721(4) 0.3548(3) 0.0844(17) Uiso 1 1 d D . . . .
C35A C 0.3824(4) 0.6789(3) 0.3947(2) 0.0620(13) Uani 1 1 d . . . . .
H35A H 0.340839 0.699235 0.405997 0.074 Uiso 1 1 calc R U . . .
C35C C 0.1225(5) 0.5401(4) 0.4078(3) 0.099(2) Uiso 1 1 d D . . . .
C36A C 0.4089(4) 0.6243(3) 0.4241(2) 0.0669(15) Uani 1 1 d . . . . .
H36A H 0.384240 0.607732 0.455146 0.080 Uiso 1 1 calc R U . . .
C36C C 0.0771(6) 0.5903(6) 0.4380(5) 0.134(3) Uiso 1 1 d D . . . .
C37A C 0.4684(4) 0.5940(3) 0.4099(2) 0.0649(14) Uani 1 1 d . . . . .
H37A H 0.485959 0.558072 0.431426 0.078 Uiso 1 1 calc R U . . .
C37C C -0.0052(7) 0.5776(9) 0.4010(7) 0.166(5) Uiso 1 1 d D . . . .
C38A C 0.5044(3) 0.6167(3) 0.36234(19) 0.0560(12) Uani 1 1 d . . . . .
C38C C 0.0871(6) 0.4543(4) 0.3903(4) 0.116(3) Uiso 1 1 d D . . . .
C39A C 0.5671(4) 0.5889(3) 0.3444(2) 0.0637(14) Uani 1 1 d . . . . .
C39C C 0.0652(8) 0.4146(7) 0.4405(5) 0.145(4) Uiso 1 1 d D . . . .
C40A C 0.5962(4) 0.6121(3) 0.2963(2) 0.0582(12) Uani 1 1 d . . . . .
H40A H 0.637671 0.593523 0.282921 0.070 Uiso 1 1 calc R U . . .
C41A C 0.5627(3) 0.6640(3) 0.26775(19) 0.0565(12) Uani 1 1 d . . . . .
C41C C 0.7077(4) 0.6035(4) 0.0262(3) 0.0743(15) Uiso 1 1 d . . . . .
C42A C 0.4765(3) 0.6699(3) 0.33095(18) 0.0550(12) Uani 1 1 d . . . . .
C42C C 0.7740(4) 0.6274(3) -0.0065(3) 0.0854(18) Uiso 1 1 d D . . . .
C43A C 0.5637(3) 0.7594(3) 0.13244(19) 0.0540(11) Uani 1 1 d . . . . .
C43C C 0.7973(5) 0.7132(3) -0.0035(4) 0.101(2) Uiso 1 1 d D . . . .
C44A C 0.6343(4) 0.7726(3) 0.1145(2) 0.0601(12) Uani 1 1 d . . . . .
H44A H 0.677811 0.758054 0.135764 0.072 Uiso 1 1 calc R U . . .
C44C C 0.8327(6) 0.7605(6) 0.0585(4) 0.111(3) Uiso 1 1 d . . . . .
C45A C 0.6426(4) 0.8076(3) 0.0645(2) 0.0617(12) Uani 1 1 d . . . . .
H45A H 0.692050 0.817098 0.052551 0.074 Uiso 1 1 calc R U . . .
C45C C 0.7536(4) 0.5829(5) -0.0706(4) 0.097(2) Uiso 1 1 d D . . . .
C46A C 0.5808(4) 0.8280(3) 0.0333(2) 0.0592(12) Uani 1 1 d . . . . .
H46A H 0.587255 0.851001 -0.000647 0.071 Uiso 1 1 calc R U . . .
C46C C 0.8236(5) 0.5819(6) -0.0999(5) 0.120(3) Uiso 1 1 d D . . . .
C47A C 0.5074(3) 0.8154(3) 0.05032(18) 0.0539(11) Uani 1 1 d . . . . .
C48A C 0.4405(3) 0.8356(3) 0.01947(18) 0.0546(12) Uani 1 1 d . . . . .
C49A C 0.3714(3) 0.8212(3) 0.0401(2) 0.0572(12) Uani 1 1 d . . . . .
H49A H 0.326233 0.835604 0.021347 0.069 Uiso 1 1 calc R U . . .
C50A C 0.3692(3) 0.7846(3) 0.08982(19) 0.0539(11) Uani 1 1 d . . . . .
C51A C 0.4977(3) 0.7799(2) 0.10075(17) 0.0511(11) Uani 1 1 d . . . . .
C52A C 0.2485(4) 0.6276(3) 0.2099(2) 0.0636(13) Uani 1 1 d . . . . .
C53A C 0.2108(4) 0.6081(4) 0.2559(2) 0.0699(14) Uani 1 1 d . . . . .
H53A H 0.169153 0.630189 0.264759 0.084 Uiso 1 1 calc R U . . .
C54A C 0.2349(4) 0.5561(4) 0.2884(2) 0.0703(15) Uani 1 1 d . . . . .
C55A C 0.2937(4) 0.5233(3) 0.2730(2) 0.0635(13) Uani 1 1 d . . . . .
H55A H 0.310793 0.486516 0.293893 0.076 Uiso 1 1 calc R U . . .
C56A C 0.3268(3) 0.5456(3) 0.2265(2) 0.0593(12) Uani 1 1 d . . . . .
C57A C 0.4911(3) 0.5559(3) 0.0829(2) 0.0557(11) Uani 1 1 d . . . . .
C58A C 0.5642(3) 0.5700(3) 0.0657(2) 0.0590(12) Uani 1 1 d . . . . .
H58A H 0.607898 0.555658 0.086938 0.071 Uiso 1 1 calc R U . . .
C59A C 0.5709(3) 0.6053(3) 0.0169(2) 0.0599(12) Uani 1 1 d . . . . .
C60A C 0.5059(3) 0.6257(3) -0.0129(2) 0.0556(11) Uani 1 1 d . . . . .
H60A H 0.509344 0.650166 -0.046410 0.067 Uiso 1 1 calc R U . . .
C61A C 0.4366(3) 0.6098(3) 0.0072(2) 0.0570(12) Uani 1 1 d . . . . .
C62A C 0.3664(4) 0.6289(3) -0.0255(2) 0.0597(11) Uani 1 1 d . U . . .
C1H C 1.1448(9) 0.9625(9) 0.5863(7) 0.159(5) Uiso 1 1 d D . . . .
C2H C 1.0931(10) 1.0122(10) 0.5631(7) 0.219(8) Uiso 1 1 d D . . . .
C3H C 1.0309(8) 0.9772(8) 0.5062(6) 0.148(4) Uiso 1 1 d D . . . .
O3W O 0.0706(17) 0.7344(17) -0.0629(13) 0.273(12) Uiso 0.596(5) 1 d . . P B 1
O2W O 0.0187(16) 0.5453(16) -0.1894(12) 0.246(11) Uiso 0.596(5) 1 d . . P B 1
O5W O 0.0377(15) 0.6448(15) -0.1394(12) 0.168(8) Uiso 0.404(5) 1 d . . P B 2
O4W O -0.0052(16) 0.4911(16) -0.1296(13) 0.181(9) Uiso 0.404(5) 1 d . . P B 2
Cl7R Cl 0.0398(5) 0.7447(5) 0.1284(4) 0.147(3) Uiso 0.404(5) 1 d . . P B 2
Cl8R Cl 0.0274(6) 0.6191(6) 0.0329(5) 0.170(3) Uiso 0.404(5) 1 d . . P B 2
Cl9R Cl 0.0113(4) 0.7637(4) 0.0052(3) 0.131(2) Uiso 0.404(5) 1 d . . P B 2
C3R C 0.0523(15) 0.7128(14) 0.0550(11) 0.112(7) Uiso 0.404(5) 1 d . . P B 2
H3R H 0.110616 0.728533 0.057189 0.135 Uiso 0.404(5) 1 calc R U P B 2
O1BB O 0.7854(6) 1.0749(9) 0.5415(7) 0.063(5) Uani 0.37(2) 1 d . . P A 2
O2BB O 0.6935(8) 1.0681(9) 0.5944(9) 0.060(4) Uani 0.37(2) 1 d . . 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_3
Cl2R C1R Cl1R 108.7(6) .
Cl2R C1R Cl3R 115.5(6) .
Cl1R C1R Cl3R 108.3(5) .
Cl2R C1R H1R 108.1 .
Cl1R C1R H1R 108.1 .
Cl3R C1R H1R 108.1 .
Cl5R C2R Cl6R 111.2(5) .
Cl5R C2R Cl4R 111.9(5) .
Cl6R C2R Cl4R 111.2(5) .
Cl5R C2R H2R 107.4 .
Cl6R C2R H2R 107.4 .
Cl4R C2R H2R 107.4 .
C22C Si1C C25C 113.4(6) .
C22C Si1C C24C 107.4(6) .
C25C Si1C C24C 106.5(7) .
C22C Si1C C23C 105.4(6) .
C25C Si1C C23C 110.9(7) .
C24C Si1C C23C 113.4(7) .
C6A O1C C1C 117.9(4) .
C15A O2C C5C 124.0(5) .
C21A O3C C9C 117.9(5) .
C26A O4C C15C 127.0(12) .
C31A O5C C21C 119.2(6) .
C39A O6C C26C 117.0(5) .
C48A O7C C30C 126.0(4) .
C54A O8C C34C 117.3(5) .
C59A O9C C41C 117.9(4) .
O12B C63A H63A 109.5 .
O12B C63A H63B 109.5 .
H63A C63A H63B 109.5 .
O12B C63A H63C 109.5 .
H63A C63A H63C 109.5 .
H63B C63A H63C 109.5 .
O2B N1B O1B 128.8(8) .
O2BB N1B O1BB 118.2(8) .
O2B N1B C1A 117.1(7) .
O1B N1B C1A 114.0(6) .
O2BB N1B C1A 121.6(7) .
O1BB N1B C1A 119.9(6) .
C62A O12B C63A 116.5(5) .
C8A N2B C9A 117.6(4) .
C1B N3B C10A 126.0(5) .
C1B N3B H3B 117.0 .
C10A N3B H3B 117.0 .
C17A N4B C18A 115.8(4) .
C2B N5B C3B 121.1(4) .
C2B N5B H5B 119.5 .
C3B N5B H5B 119.5 .
C23A N6B C19A 116.5(5) .
C4B N7B C5B 123.8(5) .
C4B N7B H7B 118.1 .
C5B N7B H7B 118.1 .
C24A N8B C28A 119.2(7) .
C6B N9B C7B 122.9(4) .
C6B N9B H9B 118.6 .
C7B N9B H9B 118.6 .
C33A N10B C29A 117.0(5) .
C8B N11B C34A 130.4(5) .
C8B N11B H11B 114.8 .
C34A N11B H11B 114.8 .
C41A N12B C42A 117.6(4) .
C9B N13B C43A 128.5(5) .
C9B N13B H13B 115.8 .
C43A N13B H13B 115.8 .
C50A N14B C51A 117.0(4) .
C10B N15B C11B 125.1(5) .
C10B N15B H15B 117.4 .
C11B N15B H15B 117.4 .
C52A N16B C56A 117.4(4) .
C12B N17B C13B 123.0(4) .
C12B N17B H17B 118.5 .
C13B N17B H17B 118.5 .
C57A N18B C61A 117.1(4) .
C2A C1A C9A 122.2(5) .
C2A C1A N1B 117.0(6) .
C9A C1A N1B 120.8(5) .
O3B C1B N3B 125.4(5) .
O3B C1B C8A 120.3(4) .
N3B C1B C8A 114.3(5) .
O1C C1C C2C 110.3(5) .
O1C C1C H1CA 109.6 .
C2C C1C H1CA 109.6 .
O1C C1C H1CB 109.6 .
C2C C1C H1CB 109.6 .
H1CA C1C H1CB 108.1 .
C1A C2A C3A 121.2(6) .
C1A C2A H2A 119.4 .
C3A C2A H2A 119.4 .
O4B C2B N5B 122.4(5) .
O4B C2B C17A 120.3(5) .
N5B C2B C17A 117.4(4) .
C4C C2C C1C 109.7(5) .
C4C C2C C3C 112.6(5) .
C1C C2C C3C 111.3(5) .
C4C C2C H2C 107.7 .
C1C C2C H2C 107.7 .
C3C C2C H2C 107.7 .
C4A C3A C2A 119.3(5) .
C4A C3A H3A 120.4 .
C2A C3A H3A 120.4 .
N5B C3B C19A 114.4(4) .
N5B C3B H3BA 108.7 .
C19A C3B H3BA 108.7 .
N5B C3B H3BB 108.7 .
C19A C3B H3BB 108.7 .
H3BA C3B H3BB 107.6 .
C2C C3C H3CA 109.5 .
C2C C3C H3CB 109.5 .
H3CA C3C H3CB 109.5 .
C2C C3C H3CC 109.5 .
H3CA C3C H3CC 109.5 .
H3CB C3C H3CC 109.5 .
C3A C4A C5A 121.2(5) .
C3A C4A H4A 119.4 .
C5A C4A H4A 119.4 .
O5B C4B N7B 124.3(5) .
O5B C4B C23A 121.3(6) .
N7B C4B C23A 114.4(5) .
C2C C4C H4CA 109.5 .
C2C C4C H4CB 109.5 .
H4CA C4C H4CB 109.5 .
C2C C4C H4CC 109.5 .
H4CA C4C H4CC 109.5 .
H4CB C4C H4CC 109.5 .
C6A C5A C4A 122.5(5) .
C6A C5A C9A 118.2(5) .
C4A C5A C9A 119.3(6) .
N7B C5B C24A 113.5(6) .
N7B C5B H5BA 108.9 .
C24A C5B H5BA 108.9 .
N7B C5B H5BB 108.9 .
C24A C5B H5BB 108.9 .
H5BA C5B H5BB 107.7 .
O2C C5C C6C 110.8(5) .
O2C C5C C7C 110.3(4) .
C6C C5C C7C 113.0(6) .
O2C C5C C8C 101.5(5) .
C6C C5C C8C 111.5(5) .
C7C C5C C8C 109.2(5) .
O1C C6A C7A 123.6(6) .
O1C C6A C5A 116.0(5) .
C7A C6A C5A 120.4(5) .
O6B C6B N9B 123.6(5) .
O6B C6B C28A 121.9(7) .
N9B C6B C28A 114.4(5) .
C5C C6C H6CA 109.5 .
C5C C6C H6CB 109.5 .
H6CA C6C H6CB 109.5 .
C5C C6C H6CC 109.5 .
H6CA C6C H6CC 109.5 .
H6CB C6C H6CC 109.5 .
C6A C7A C8A 116.1(5) .
C6A C7A H7A 122.0 .
C8A C7A H7A 122.0 .
N9B C7B C29A 111.7(4) .
N9B C7B H7BA 109.3 .
C29A C7B H7BA 109.3 .
N9B C7B H7BB 109.3 .
C29A C7B H7BB 109.3 .
H7BA C7B H7BB 107.9 .
C5C C7C H7CA 109.5 .
C5C C7C H7CB 109.5 .
H7CA C7C H7CB 109.5 .
C5C C7C H7CC 109.5 .
H7CA C7C H7CC 109.5 .
H7CB C7C H7CC 109.5 .
N2B C8A C7A 126.6(5) .
N2B C8A C1B 118.2(4) .
C7A C8A C1B 115.1(5) .
O7B C8B N11B 125.3(5) .
O7B C8B C33A 122.6(5) .
N11B C8B C33A 112.1(5) .
C5C C8C H8CA 109.5 .
C5C C8C H8CB 109.5 .
H8CA C8C H8CB 109.5 .
C5C C8C H8CC 109.5 .
H8CA C8C H8CC 109.5 .
H8CB C8C H8CC 109.5 .
N2B C9A C1A 122.1(5) .
N2B C9A C5A 121.1(5) .
C1A C9A C5A 116.8(5) .
O8B C9B N13B 125.2(4) .
O8B C9B C41A 121.7(4) .
N13B C9B C41A 113.1(5) .
O3C C9C C10C 109.1(6) .
C11A C10A N3B 123.8(5) .
C11A C10A C18A 119.6(4) .
N3B C10A C18A 116.6(5) .
O9B C10B N15B 123.6(6) .
O9B C10B C50A 122.8(4) .
N15B C10B C50A 113.5(5) .
C11C C10C C9C 110.8(7) .
C11C C10C C13C 116.9(10) .
C9C C10C C13C 112.6(8) .
C10A C11A C12A 121.5(5) .
C10A C11A H11A 119.3 .
C12A C11A H11A 119.3 .
N15B C11B C52A 107.7(5) .
C10C C11C C12C 113.6(9) .
C13A C12A C11A 121.7(6) .
C13A C12A H12A 119.2 .
C11A C12A H12A 119.2 .
O10B C12B N17B 124.7(5) .
O10B C12B C56A 122.0(4) .
N17B C12B C56A 113.2(4) .
C12A C13A C14A 118.8(5) .
C12A C13A H13A 120.6 .
C14A C13A H13A 120.6 .
N17B C13B C57A 109.1(4) .
N17B C13B H13C 109.9 .
C57A C13B H13C 109.9 .
N17B C13B H13D 109.9 .
C57A C13B H13D 109.9 .
H13C C13B H13D 108.3 .
C14C C13C C10C 122.1(13) .
C13A C14A C15A 121.3(4) .
C13A C14A C18A 121.2(4) .
C15A C14A C18A 117.4(5) .
O2C C15A C16A 126.8(5) .
O2C C15A C14A 114.2(5) .
C16A C15A C14A 119.1(4) .
O4C C15C C16C 97.0(16) .
C15A C16A C17A 118.9(5) .
C15A C16A H16A 120.6 .
C17A C16A H16A 120.6 .
C17C C16C C19C 105(2) .
C17C C16C C15C 112.3(13) .
C19C C16C C15C 106(2) .
N4B C17A C16A 125.1(6) .
N4B C17A C2B 118.2(4) .
C16A C17A C2B 116.6(5) .
C18C C17C C16C 117.7(14) .
N4B C18A C14A 123.6(4) .
N4B C18A C10A 119.1(4) .
C14A C18A C10A 117.2(5) .
N6B C19A C20A 122.6(5) .
N6B C19A C3B 116.0(5) .
C20A C19A C3B 121.3(5) .
C16C C19C C20C 129(3) .
C19A C20A C21A 119.9(5) .
C19A C20A H20A 120.1 .
C21A C20A H20A 120.1 .
O3C C21A C20A 124.8(5) .
O3C C21A C22A 115.7(6) .
C20A C21A C22A 119.5(5) .
O5C C21C C22C 112.9(6) .
O5C C21C H21A 109.0 .
C22C C21C H21A 109.0 .
O5C C21C H21B 109.0 .
C22C C21C H21B 109.0 .
H21A C21C H21B 107.8 .
C21A C22A C23A 116.3(6) .
C21A C22A H22A 121.8 .
C23A C22A H22A 121.8 .
C21C C22C Si1C 114.1(6) .
C21C C22C H22B 108.7 .
Si1C C22C H22B 108.7 .
C21C C22C H22C 108.7 .
Si1C C22C H22C 108.7 .
H22B C22C H22C 107.6 .
N6B C23A C22A 125.1(5) .
N6B C23A C4B 116.4(5) .
C22A C23A C4B 118.5(6) .
N8B C24A C25A 122.2(7) .
N8B C24A C5B 118.9(7) .
C25A C24A C5B 118.8(6) .
C24A C25A C26A 117.8(7) .
C24A C25A H25A 121.1 .
C26A C25A H25A 121.1 .
O4C C26A C25A 122.7(9) .
O4C C26A C27A 117.3(9) .
C25A C26A C27A 119.8(9) .
O6C C26C C27C 106.8(5) .
C28A C27A C26A 117.4(7) .
C28A C27A H27A 121.3 .
C26A C27A H27A 121.3 .
C26C C27C C29C 110.5(6) .
C26C C27C C28C 107.2(6) .
C29C C27C C28C 112.0(7) .
C27A C28A N8B 123.5(6) .
C27A C28A C6B 119.5(6) .
N8B C28A C6B 116.9(7) .
N10B C29A C30A 122.2(6) .
N10B C29A C7B 117.8(5) .
C30A C29A C7B 120.1(4) .
C31A C30A C29A 119.3(5) .
C31A C30A H30A 120.4 .
C29A C30A H30A 120.4 .
O7C C30C C31C 101.5(5) .
O7C C30C C33C 110.2(4) .
C31C C30C C33C 110.8(5) .
O7C C30C C32C 111.5(4) .
C31C C30C C32C 111.0(5) .
C33C C30C C32C 111.4(6) .
O5C C31A C30A 126.2(5) .
O5C C31A C32A 115.9(7) .
C30A C31A C32A 117.8(6) .
C30C C31C H31A 109.5 .
C30C C31C H31B 109.5 .
H31A C31C H31B 109.5 .
C30C C31C H31C 109.5 .
H31A C31C H31C 109.5 .
H31B C31C H31C 109.5 .
C33A C32A C31A 118.9(7) .
C33A C32A H32A 120.6 .
C31A C32A H32A 120.6 .
C30C C32C H32B 109.5 .
C30C C32C H32C 109.5 .
H32B C32C H32C 109.5 .
C30C C32C H32D 109.5 .
H32B C32C H32D 109.5 .
H32C C32C H32D 109.5 .
N10B C33A C32A 124.6(5) .
N10B C33A C8B 115.8(5) .
C32A C33A C8B 119.5(6) .
C30C C33C H33A 109.5 .
C30C C33C H33B 109.5 .
H33A C33C H33B 109.5 .
C30C C33C H33C 109.5 .
H33A C33C H33C 109.5 .
H33B C33C H33C 109.5 .
C35A C34A N11B 124.3(5) .
C35A C34A C42A 119.9(4) .
N11B C34A C42A 115.8(4) .
O8C C34C C35C 107.6(5) .
C34A C35A C36A 119.4(5) .
C34A C35A H35A 120.3 .
C36A C35A H35A 120.3 .
C34C C35C C36C 109.1(7) .
C34C C35C C38C 110.8(6) .
C36C C35C C38C 119.1(8) .
C37A C36A C35A 122.4(5) .
C37A C36A H36A 118.8 .
C35A C36A H36A 118.8 .
C37C C36C C35C 111.0(9) .
C36A C37A C38A 119.4(5) .
C36A C37A H37A 120.3 .
C38A C37A H37A 120.3 .
C39A C38A C42A 117.6(4) .
C39A C38A C37A 123.7(4) .
C42A C38A C37A 118.7(5) .
C39C C38C C35C 115.9(8) .
O6C C39A C40A 124.8(5) .
O6C C39A C38A 115.8(5) .
C40A C39A C38A 119.5(4) .
C39A C40A C41A 117.9(5) .
C39A C40A H40A 121.0 .
C41A C40A H40A 121.0 .
N12B C41A C40A 125.1(4) .
N12B C41A C9B 117.4(4) .
C40A C41A C9B 117.5(5) .
O9C C41C C42C 107.7(5) .
N12B C42A C34A 117.7(4) .
N12B C42A C38A 122.3(5) .
C34A C42A C38A 120.0(4) .
C43C C42C C45C 112.1(6) .
C43C C42C C41C 112.4(6) .
C45C C42C C41C 111.0(6) .
C44A C43A C51A 120.7(4) .
C44A C43A N13B 124.2(4) .
C51A C43A N13B 115.1(5) .
C44C C43C C42C 115.0(7) .
C43A C44A C45A 120.1(5) .
C43A C44A H44A 119.9 .
C45A C44A H44A 119.9 .
C46A C45A C44A 120.7(5) .
C46A C45A H45A 119.7 .
C44A C45A H45A 119.7 .
C46C C45C C42C 114.8(7) .
C45A C46A C47A 120.9(4) .
C45A C46A H46A 119.6 .
C47A C46A H46A 119.6 .
C46A C47A C48A 123.5(4) .
C46A C47A C51A 119.3(5) .
C48A C47A C51A 117.2(5) .
O7C C48A C49A 128.4(5) .
O7C C48A C47A 112.8(5) .
C49A C48A C47A 118.8(4) .
C48A C49A C50A 118.3(5) .
C48A C49A H49A 120.8 .
C50A C49A H49A 120.8 .
N14B C50A C49A 125.3(5) .
N14B C50A C10B 116.8(4) .
C49A C50A C10B 117.8(5) .
N14B C51A C43A 118.4(4) .
N14B C51A C47A 123.3(4) .
C43A C51A C47A 118.3(5) .
N16B C52A C53A 122.8(5) .
N16B C52A C11B 116.2(5) .
C53A C52A C11B 121.0(5) .
C54A C53A C52A 118.9(6) .
C54A C53A H53A 120.5 .
C52A C53A H53A 120.5 .
O8C C54A C55A 116.7(5) .
O8C C54A C53A 124.3(6) .
C55A C54A C53A 119.0(5) .
C56A C55A C54A 117.7(5) .
C56A C55A H55A 121.1 .
C54A C55A H55A 121.1 .
N16B C56A C55A 124.0(5) .
N16B C56A C12B 115.4(4) .
C55A C56A C12B 120.6(5) .
N18B C57A C58A 123.6(4) .
N18B C57A C13B 115.6(5) .
C58A C57A C13B 120.8(5) .
C59A C58A C57A 118.0(5) .
C59A C58A H58A 121.0 .
C57A C58A H58A 121.0 .
O9C C59A C58A 124.2(5) .
O9C C59A C60A 116.4(4) .
C58A C59A C60A 119.4(5) .
C61A C60A C59A 118.6(4) .
C61A C60A H60A 120.7 .
C59A C60A H60A 120.7 .
N18B C61A C60A 123.3(5) .
N18B C61A C62A 117.7(5) .
C60A C61A C62A 119.0(4) .
O11B C62A O12B 122.6(5) .
O11B C62A C61A 123.8(5) .
O12B C62A C61A 113.5(4) .
C1H C2H C3H 117.2(14) .
C2H C3H C3H 113.9(14) 2_776
Cl8R C3R Cl9R 115.5(15) .
Cl8R C3R Cl7R 114.3(15) .
Cl9R C3R Cl7R 110.2(14) .
Cl8R C3R H3R 105.2 .
Cl9R C3R H3R 105.2 .
Cl7R C3R H3R 105.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1R C1R 1.747(10) .
Cl2R C1R 1.723(11) .
Cl3R C1R 1.771(11) .
C1R H1R 1.0000 .
Cl4R C2R 1.733(9) .
Cl5R C2R 1.711(10) .
Cl6R C2R 1.731(9) .
C2R H2R 1.0000 .
Si1C C22C 1.864(8) .
Si1C C25C 1.885(13) .
Si1C C24C 1.913(16) .
Si1C C23C 1.917(12) .
O1B N1B 1.232(11) .
O1C C6A 1.355(6) .
O1C C1C 1.418(8) .
O2B N1B 1.201(10) .
O2C C15A 1.344(6) .
O2C C5C 1.480(6) .
O3B C1B 1.217(7) .
O3C C21A 1.366(7) .
O3C C9C 1.443(10) .
O4B C2B 1.230(6) .
O4C C26A 1.361(13) .
O4C C15C 1.40(2) .
O5B C4B 1.233(8) .
O5C C31A 1.349(9) .
O5C C21C 1.463(8) .
O6B C6B 1.239(7) .
O6C C39A 1.348(6) .
O6C C26C 1.417(8) .
O7B C8B 1.225(8) .
O7C C48A 1.343(5) .
O7C C30C 1.476(6) .
O8B C9B 1.217(7) .
O8C C54A 1.365(6) .
O8C C34C 1.444(9) .
O9B C10B 1.239(7) .
O9C C59A 1.360(7) .
O9C C41C 1.447(8) .
O10B C12B 1.214(6) .
O11B C62A 1.208(6) .
C63A O12B 1.424(8) .
C63A H63A 0.9800 .
C63A H63B 0.9800 .
C63A H63C 0.9800 .
N1B O2BB 1.261(14) .
N1B O1BB 1.287(15) .
N1B C1A 1.463(7) .
O12B C62A 1.343(7) .
N2B C8A 1.297(7) .
N2B C9A 1.366(7) .
N3B C1B 1.343(6) .
N3B C10A 1.406(6) .
N3B H3B 0.8800 .
N4B C17A 1.335(6) .
N4B C18A 1.375(7) .
N5B C2B 1.325(7) .
N5B C3B 1.427(8) .
N5B H5B 0.8800 .
N6B C23A 1.325(8) .
N6B C19A 1.346(7) .
N7B C4B 1.331(8) .
N7B C5B 1.461(7) .
N7B H7B 0.8800 .
N8B C24A 1.315(8) .
N8B C28A 1.337(8) .
N9B C6B 1.321(9) .
N9B C7B 1.443(7) .
N9B H9B 0.8800 .
N10B C33A 1.332(9) .
N10B C29A 1.349(6) .
N11B C8B 1.337(8) .
N11B C34A 1.404(6) .
N11B H11B 0.8800 .
N12B C41A 1.303(7) .
N12B C42A 1.373(6) .
N13B C9B 1.343(6) .
N13B C43A 1.422(6) .
N13B H13B 0.8800 .
N14B C50A 1.313(7) .
N14B C51A 1.349(7) .
N15B C10B 1.335(7) .
N15B C11B 1.444(8) .
N15B H15B 0.8800 .
N16B C52A 1.315(7) .
N16B C56A 1.350(7) .
N17B C12B 1.345(6) .
N17B C13B 1.453(7) .
N17B H17B 0.8800 .
N18B C57A 1.326(7) .
N18B C61A 1.366(6) .
C1A C2A 1.362(8) .
C1A C9A 1.407(9) .
C1B C8A 1.538(7) .
C1C C2C 1.521(6) .
C1C H1CA 0.9900 .
C1C H1CB 0.9900 .
C2A C3A 1.393(9) .
C2A H2A 0.9500 .
C2B C17A 1.508(9) .
C2C C4C 1.485(10) .
C2C C3C 1.530(8) .
C2C H2C 1.0000 .
C3A C4A 1.374(10) .
C3A H3A 0.9500 .
C3B C19A 1.513(8) .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
C3C H3CA 0.9800 .
C3C H3CB 0.9800 .
C3C H3CC 0.9800 .
C4A C5A 1.415(8) .
C4A H4A 0.9500 .
C4B C23A 1.508(7) .
C4C H4CA 0.9800 .
C4C H4CB 0.9800 .
C4C H4CC 0.9800 .
C5A C6A 1.398(9) .
C5A C9A 1.442(7) .
C5B C24A 1.486(10) .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C5C C6C 1.525(9) .
C5C C7C 1.526(8) .
C5C C8C 1.529(10) .
C6A C7A 1.379(8) .
C6B C28A 1.507(8) .
C6C H6CA 0.9800 .
C6C H6CB 0.9800 .
C6C H6CC 0.9800 .
C7A C8A 1.419(7) .
C7A H7A 0.9500 .
C7B C29A 1.501(9) .
C7B H7BA 0.9900 .
C7B H7BB 0.9900 .
C7C H7CA 0.9800 .
C7C H7CB 0.9800 .
C7C H7CC 0.9800 .
C8B C33A 1.514(7) .
C8C H8CA 0.9800 .
C8C H8CB 0.9800 .
C8C H8CC 0.9800 .
C9B C41A 1.521(7) .
C9C C10C 1.510(2) .
C10A C11A 1.359(8) .
C10A C18A 1.448(7) .
C10B C50A 1.510(8) .
C10C C11C 1.510(2) .
C10C C13C 1.512(2) .
C11A C12A 1.396(8) .
C11A H11A 0.9500 .
C11B C52A 1.520(8) .
C11C C12C 1.512(2) .
C12A C13A 1.372(8) .
C12A H12A 0.9500 .
C12B C56A 1.511(8) .
C13A C14A 1.399(8) .
C13A H13A 0.9500 .
C13B C57A 1.511(7) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C13C C14C 1.509(2) .
C14A C15A 1.418(7) .
C14A C18A 1.437(6) .
C15A C16A 1.377(9) .
C15C C16C 1.511(2) .
C16A C17A 1.419(7) .
C16A H16A 0.9500 .
C16C C17C 1.510(2) .
C16C C19C 1.510(2) .
C17C C18C 1.510(2) .
C19A C20A 1.370(8) .
C19C C20C 1.510(2) .
C20A C21A 1.374(9) .
C20A H20A 0.9500 .
C21A C22A 1.377(8) .
C21C C22C 1.471(10) .
C21C H21A 0.9900 .
C21C H21B 0.9900 .
C22A C23A 1.403(9) .
C22A H22A 0.9500 .
C22C H22B 0.9900 .
C22C H22C 0.9900 .
C24A C25A 1.345(12) .
C25A C26A 1.367(13) .
C25A H25A 0.9500 .
C26A C27A 1.407(13) .
C26C C27C 1.523(10) .
C27A C28A 1.297(11) .
C27A H27A 0.9500 .
C27C C29C 1.527(11) .
C27C C28C 1.540(10) .
C29A C30A 1.396(8) .
C30A C31A 1.364(10) .
C30A H30A 0.9500 .
C30C C31C 1.506(8) .
C30C C33C 1.513(8) .
C30C C32C 1.540(9) .
C31A C32A 1.413(8) .
C31C H31A 0.9800 .
C31C H31B 0.9800 .
C31C H31C 0.9800 .
C32A C33A 1.340(9) .
C32A H32A 0.9500 .
C32C H32B 0.9800 .
C32C H32C 0.9800 .
C32C H32D 0.9800 .
C33C H33A 0.9800 .
C33C H33B 0.9800 .
C33C H33C 0.9800 .
C34A C35A 1.380(7) .
C34A C42A 1.409(8) .
C34C C35C 1.511(2) .
C35A C36A 1.399(7) .
C35A H35A 0.9500 .
C35C C36C 1.511(2) .
C35C C38C 1.512(2) .
C36A C37A 1.356(9) .
C36A H36A 0.9500 .
C36C C37C 1.509(2) .
C37A C38A 1.423(7) .
C37A H37A 0.9500 .
C38A C39A 1.412(9) .
C38A C42A 1.414(6) .
C38C C39C 1.510(2) .
C39A C40A 1.381(7) .
C40A C41A 1.403(6) .
C40A H40A 0.9500 .
C41C C42C 1.520(10) .
C42C C43C 1.512(2) .
C42C C45C 1.514(11) .
C43A C44A 1.366(8) .
C43A C51A 1.420(7) .
C43C C44C 1.501(13) .
C44A C45A 1.408(7) .
C44A H44A 0.9500 .
C45A C46A 1.357(8) .
C45A H45A 0.9500 .
C45C C46C 1.511(2) .
C46A C47A 1.402(8) .
C46A H46A 0.9500 .
C47A C48A 1.423(7) .
C47A C51A 1.425(6) .
C48A C49A 1.375(8) .
C49A C50A 1.406(6) .
C49A H49A 0.9500 .
C52A C53A 1.391(8) .
C53A C54A 1.383(9) .
C53A H53A 0.9500 .
C54A C55A 1.379(9) .
C55A C56A 1.375(7) .
C55A H55A 0.9500 .
C57A C58A 1.400(8) .
C58A C59A 1.383(7) .
C58A H58A 0.9500 .
C59A C60A 1.387(8) .
C60A C61A 1.371(8) .
C60A H60A 0.9500 .
C61A C62A 1.476(8) .
C1H C2H 1.511(2) .
C2H C3H 1.511(2) .
C3H C3H 1.53(3) 2_776
Cl7R C3R 1.77(3) .
Cl8R C3R 1.64(3) .
Cl9R C3R 1.74(3) .
C3R H3R 1.0000 .
