#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:56:26 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132600.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_7132600
loop_
_publ_author_name
'Guthardt, Robin'
'Jones, Cameron'
_publ_section_title
;
 A bromo(boryloxy) silylene and its heavier analogues.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1583
_journal_page_last               1586
_journal_paper_doi               10.1039/d3cc05760g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '2(C54 H76 B3 Cl3 N6 O Si)'
_chemical_formula_sum            'C108 H152 B6 Cl6 N12 O2 Si2'
_chemical_formula_weight         1984.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-10-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-23 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.47230(10)
_cell_length_b                   23.17940(10)
_cell_length_c                   24.88890(10)
_cell_measurement_reflns_used    38517
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.4140
_cell_measurement_theta_min      3.7780
_cell_volume                     11233.76(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66695
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.402
_diffrn_reflns_theta_min         3.456
_exptl_absorpt_coefficient_mu    1.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       plate
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 8673 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         22991
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0656P)²+3.5453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1200
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                21315
_reflns_number_total             22991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05760g2.cif
_cod_data_source_block           BOSiCl3_auto
_cod_depositor_comments
'Adding full bibliography for 7132597--7132603.cif.'
_cod_database_code               7132600
_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_max   0.924
_shelx_estimated_absorpt_t_min   0.715
_olex2_refinement_description
;
1. Restrained distances
 C66-C71 \\sim C66-C72
 with sigma of 0.02
 C71-C76 \\sim C72-C75
 with sigma of 0.02
 C71-C73 \\sim C72-C74
 with sigma of 0.02
 C66-C76 \\sim C66-C75
 with sigma of 0.04
 C66-C73 \\sim C66-C74
 with sigma of 0.04
 C76-C73 \\sim C75-C74
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 C71, C76, C73, C72, C75, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C72)=Sof(H72)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=Sof(C74)=Sof(H74A)=
 Sof(H74B)=Sof(H74C)=1-FVAR(1)
 Sof(C71)=Sof(H71)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C73)=Sof(H73A)=
 Sof(H73B)=Sof(H73C)=FVAR(1)
 Fixed Sof: H67(0.5) H67A(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C69(0.5)
 H69A(0.5) H69B(0.5) H69C(0.5) C68(0.5) H68A(0.5) H68B(0.5) H68C(0.5) C70(0.5)
 H70A(0.5) H70B(0.5) H70C(0.5)
4.a Ternary CH refined with riding coordinates:
 C13(H13), C25(H25), C28(H28), C52(H52), C40(H40), C16(H16), C37(H37),
 C49(H49), C83(H83), C85(H85), C97(H97), C106(H106), C71(H71), C109(H109),
 C94(H94), C67(H67), C67(H67A), C72(H72)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C55(H55A,H55B), C56(H56A,H56B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C33(H33), C34(H34), C5(H5), C4(H4), C59(H59), C35(H35), C6(H6),
 C23(H23), C11(H11), C57(H57), C58(H58), C81(H81), C47(H47), C63(H63), C9(H9),
 C79(H79), C22(H22), C45(H45), C80(H80), C60(H60), C46(H46), C10(H10), C21(H21),
  C64(H64), C65(H65), C92(H92), C90(H90), C102(H102), C91(H91), C104(H104),
 C103(H103)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C50(H50A,H50B,H50C), C15(H15A,H15B,H15C), C02E(H02A,H02B,
 H02C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C14(H14A,H14B,H14C), C18(H18A,
 H18B,H18C), C17(H17A,H17B,H17C), C38(H38A,H38B,H38C), C84(H84A,H84B,H84C),
 C53(H53A,H53B,H53C), C02V(H02D,H02E,H02F), C98(H98A,H98B,H98C), C30(H30A,H30B,
 H30C), C39(H39A,H39B,H39C), C99(H99A,H99B,H99C), C51(H51A,H51B,H51C),
 C108(H10A,H10B,H10C), C42(H42A,H42B,H42C), C96(H96A,H96B,H96C), C110(H11A,H11B,
 H11C), C86(H86A,H86B,H86C), C54(H54A,H54B,H54C), C111(H11D,H11E,H11F),
 C95(H95A,H95B,H95C), C107(H10D,H10E,H10F), C87(H87A,H87B,H87C), C76(H76A,H76B,
 H76C), C41(H41A,H41B,H41C), C69(H69A,H69B,H69C), C68(H68A,H68B,H68C), C70(H70A,
 H70B,H70C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C74(H74A,H74B,H74C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Cl2 Cl 0.38746(4) 0.64670(3) 0.20013(3) 0.03122(16) Uani 1 1 d . . . . .
Cl3 Cl 0.36994(4) 0.78348(4) 0.22800(3) 0.03411(17) Uani 1 1 d . . . . .
Cl4 Cl 0.68487(4) 0.63996(4) 0.70383(3) 0.03466(18) Uani 1 1 d . . . . .
Cl1 Cl 0.30020(4) 0.72848(4) 0.11824(4) 0.03619(18) Uani 1 1 d . . . . .
Si1 Si 0.38241(4) 0.72665(4) 0.16778(3) 0.02210(16) Uani 1 1 d . . . . .
Cl6 Cl 0.70364(5) 0.77492(4) 0.73683(4) 0.0397(2) Uani 1 1 d . . . . .
Si2 Si 0.69282(4) 0.72089(4) 0.67403(4) 0.02625(17) Uani 1 1 d . . . . .
Cl5 Cl 0.77709(4) 0.72267(5) 0.62670(4) 0.0437(2) Uani 1 1 d . . . . .
O1 O 0.44877(10) 0.74218(9) 0.13399(9) 0.0219(4) Uani 1 1 d . . . . .
O2 O 0.62804(11) 0.73860(10) 0.63905(9) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.54306(12) 0.81469(11) 0.13827(10) 0.0187(5) Uani 1 1 d . . . . .
N4 N 0.55792(12) 0.61065(10) 0.13305(9) 0.0187(5) Uani 1 1 d . . . . .
N3 N 0.59717(13) 0.62785(11) 0.21784(10) 0.0211(5) Uani 1 1 d . . . . .
N6 N 0.54097(13) 0.89093(11) 0.06379(10) 0.0223(5) Uani 1 1 d . . . . .
N1 N 0.56815(12) 0.71842(11) 0.16259(9) 0.0192(5) Uani 1 1 d . . . . .
N5 N 0.48256(12) 0.91657(10) 0.13941(10) 0.0198(5) Uani 1 1 d . . . . .
N10 N 0.51302(14) 0.60607(11) 0.62315(11) 0.0242(5) Uani 1 1 d . . . . .
N12 N 0.53090(13) 0.89805(11) 0.57876(10) 0.0220(5) Uani 1 1 d . . . . .
N8 N 0.53197(13) 0.80893(11) 0.63893(11) 0.0236(5) Uani 1 1 d . . . . .
N9 N 0.46093(13) 0.62003(11) 0.70424(11) 0.0250(5) Uani 1 1 d . . . . .
N11 N 0.58652(14) 0.91109(12) 0.65826(11) 0.0269(5) Uani 1 1 d . . . . .
N7 N 0.50632(13) 0.71209(12) 0.65949(11) 0.0239(5) Uani 1 1 d . . . . .
C3 C 0.59702(16) 0.56839(13) 0.20811(12) 0.0226(6) Uani 1 1 d . . . . .
H3 H 0.611094 0.539676 0.233017 0.027 Uiso 1 1 calc R U . . .
C19 C 0.54399(15) 0.61210(13) 0.07638(11) 0.0207(6) Uani 1 1 d . . . . .
C32 C 0.47335(16) 0.91649(13) 0.23781(13) 0.0234(6) Uani 1 1 d . . . . .
C33 C 0.43170(17) 0.91685(14) 0.28347(13) 0.0274(6) Uani 1 1 d . . . . .
H33 H 0.452304 0.913599 0.317938 0.033 Uiso 1 1 calc R U . . .
C2 C 0.61879(14) 0.80957(13) 0.14488(13) 0.0221(6) Uani 1 1 d . . . . .
H2A H 0.637584 0.843381 0.164228 0.027 Uiso 1 1 calc R U . . .
H2B H 0.641830 0.806323 0.109555 0.027 Uiso 1 1 calc R U . . .
C31 C 0.44163(15) 0.91960(12) 0.18713(12) 0.0208(5) Uani 1 1 d . . . . .
C13 C 0.51139(17) 0.67433(15) 0.30224(13) 0.0283(7) Uani 1 1 d . . . . .
H13 H 0.499176 0.680762 0.263672 0.034 Uiso 1 1 calc R U . . .
C25 C 0.66258(16) 0.65709(14) 0.06186(13) 0.0267(6) Uani 1 1 d . . . . .
H25 H 0.656138 0.670129 0.099825 0.032 Uiso 1 1 calc R U . . .
C20 C 0.59334(17) 0.63677(13) 0.04165(12) 0.0246(6) Uani 1 1 d . . . . .
C43 C 0.57037(16) 0.86091(14) 0.01919(12) 0.0233(6) Uani 1 1 d . . . . .
C48 C 0.52963(17) 0.82068(15) -0.00900(12) 0.0262(6) Uani 1 1 d . . . . .
C34 C 0.36117(17) 0.92182(14) 0.27962(13) 0.0282(7) Uani 1 1 d . . . . .
H34 H 0.333612 0.921484 0.311116 0.034 Uiso 1 1 calc R U . . .
C77 C 0.50505(15) 0.87631(13) 0.52853(12) 0.0218(6) Uani 1 1 d . . . . .
C5 C 0.48464(16) 0.96330(13) 0.10363(13) 0.0260(6) Uani 1 1 d . . . . .
H5 H 0.464868 1.000134 0.110027 0.031 Uiso 1 1 calc R U . . .
C1 C 0.62830(15) 0.75448(12) 0.17772(13) 0.0226(6) Uani 1 1 d . . . . .
H1A H 0.671884 0.734985 0.168255 0.027 Uiso 1 1 calc R U . . .
H1B H 0.628203 0.762962 0.216704 0.027 Uiso 1 1 calc R U . . .
C24 C 0.48395(16) 0.58645(13) 0.05631(12) 0.0231(6) Uani 1 1 d . . . . .
C4 C 0.57397(15) 0.55814(12) 0.15822(12) 0.0210(6) Uani 1 1 d . . . . .
H4 H 0.569230 0.521067 0.142369 0.025 Uiso 1 1 calc R U . . .
C7 C 0.62969(16) 0.65054(13) 0.26523(12) 0.0226(6) Uani 1 1 d . . . . .
C82 C 0.54925(17) 0.84490(14) 0.49487(13) 0.0276(6) Uani 1 1 d . . . . .
C8 C 0.70133(17) 0.64686(14) 0.26936(13) 0.0268(6) Uani 1 1 d . . . . .
C12 C 0.58922(17) 0.67472(14) 0.30628(12) 0.0253(6) Uani 1 1 d . . . . .
C59 C 0.48571(18) 0.55375(13) 0.64219(14) 0.0283(7) Uani 1 1 d . . . . .
H59 H 0.488771 0.517770 0.624077 0.034 Uiso 1 1 calc R U . . .
C35 C 0.33096(16) 0.92730(13) 0.22959(14) 0.0266(6) Uani 1 1 d . . . . .
H35 H 0.282602 0.932080 0.227170 0.032 Uiso 1 1 calc R U . . .
C36 C 0.36991(15) 0.92597(12) 0.18266(13) 0.0227(6) Uani 1 1 d . . . . .
C28 C 0.43389(16) 0.55316(15) 0.09118(13) 0.0264(6) Uani 1 1 d . . . . .
H28 H 0.445085 0.561380 0.129637 0.032 Uiso 1 1 calc R U . . .
C6 C 0.51877(17) 0.94809(14) 0.05903(13) 0.0266(6) Uani 1 1 d . . . . .
H6 H 0.526654 0.972363 0.028897 0.032 Uiso 1 1 calc R U . . .
C23 C 0.47222(18) 0.58857(15) 0.00074(13) 0.0291(7) Uani 1 1 d . . . . .
H23 H 0.431371 0.572234 -0.013552 0.035 Uiso 1 1 calc R U . . .
C11 C 0.62262(19) 0.69527(16) 0.35173(14) 0.0320(7) Uani 1 1 d . . . . .
H11 H 0.596527 0.713145 0.379351 0.038 Uiso 1 1 calc R U . . .
B1 B 0.51705(16) 0.75775(14) 0.14425(12) 0.0173(6) Uani 1 1 d . . . . .
C57 C 0.54757(17) 0.95632(13) 0.58426(13) 0.0258(6) Uani 1 1 d . . . . .
H57 H 0.537213 0.985761 0.558971 0.031 Uiso 1 1 calc R U . . .
C44 C 0.63811(17) 0.87330(14) 0.00329(13) 0.0264(6) Uani 1 1 d . . . . .
C52 C 0.45509(17) 0.80862(16) 0.00701(13) 0.0300(7) Uani 1 1 d . . . . .
H52 H 0.451853 0.814848 0.046687 0.036 Uiso 1 1 calc R U . . .
C58 C 0.58064(18) 0.96405(14) 0.63111(14) 0.0297(7) Uani 1 1 d . . . . .
H58 H 0.597526 0.999938 0.643957 0.036 Uiso 1 1 calc R U . . .
C78 C 0.43733(16) 0.88920(14) 0.51309(13) 0.0250(6) Uani 1 1 d . . . . .
C55 C 0.45596(16) 0.80250(14) 0.64002(14) 0.0281(6) Uani 1 1 d . . . . .
H55A H 0.437224 0.799178 0.603170 0.034 Uiso 1 1 calc R U . . .
H55B H 0.434123 0.835777 0.658170 0.034 Uiso 1 1 calc R U . . .
C61 C 0.62544(18) 0.90955(13) 0.70771(14) 0.0291(7) Uani 1 1 d . . . . .
C88 C 0.42929(18) 0.64169(14) 0.75216(13) 0.0287(7) Uani 1 1 d . . . . .
C81 C 0.52473(19) 0.82826(16) 0.44475(14) 0.0333(7) Uani 1 1 d . . . . .
H81 H 0.553894 0.807194 0.421262 0.040 Uiso 1 1 calc R U . . .
C47 C 0.55809(19) 0.79413(16) -0.05412(13) 0.0326(7) Uani 1 1 d . . . . .
H47 H 0.531680 0.766756 -0.073612 0.039 Uiso 1 1 calc R U . . .
C40 C 0.33357(17) 0.93167(16) 0.12872(14) 0.0308(7) Uani 1 1 d . . . . .
H40 H 0.367404 0.922826 0.099632 0.037 Uiso 1 1 calc R U . . .
C63 C 0.6320(2) 0.89910(16) 0.80355(14) 0.0343(7) Uani 1 1 d . . . . .
H63 H 0.610658 0.891190 0.837074 0.041 Uiso 1 1 calc R U . . .
C89 C 0.47092(19) 0.65682(15) 0.79627(14) 0.0322(7) Uani 1 1 d . . . . .
C9 C 0.73177(18) 0.66639(17) 0.31673(15) 0.0335(7) Uani 1 1 d . . . . .
H9 H 0.780097 0.663231 0.321019 0.040 Uiso 1 1 calc R U . . .
C79 C 0.41532(17) 0.87127(15) 0.46236(14) 0.0294(7) Uani 1 1 d . . . . .
H79 H 0.369735 0.879563 0.451158 0.035 Uiso 1 1 calc R U . . .
C22 C 0.5190(2) 0.61396(16) -0.03348(13) 0.0345(8) Uani 1 1 d . . . . .
H22 H 0.509896 0.615377 -0.070964 0.041 Uiso 1 1 calc R U . . .
C45 C 0.66367(18) 0.84586(16) -0.04282(14) 0.0321(7) Uani 1 1 d . . . . .
H45 H 0.708914 0.854250 -0.054762 0.038 Uiso 1 1 calc R U . . .
C62 C 0.59281(18) 0.89704(14) 0.75632(14) 0.0299(7) Uani 1 1 d . . . . .
C80 C 0.45864(19) 0.84175(16) 0.42831(14) 0.0343(7) Uani 1 1 d . . . . .
H80 H 0.443239 0.830655 0.393595 0.041 Uiso 1 1 calc R U . . .
C60 C 0.45473(17) 0.56210(14) 0.68963(14) 0.0292(7) Uani 1 1 d . . . . .
H60 H 0.432128 0.533174 0.710089 0.035 Uiso 1 1 calc R U . . .
C56 C 0.44434(17) 0.74728(14) 0.67149(15) 0.0301(7) Uani 1 1 d . . . . .
H56A H 0.440645 0.755277 0.710452 0.036 Uiso 1 1 calc R U . . .
H56B H 0.402079 0.727428 0.659349 0.036 Uiso 1 1 calc R U . . .
C16 C 0.74570(17) 0.62317(15) 0.22436(14) 0.0300(7) Uani 1 1 d . . . . .
H16 H 0.715579 0.617297 0.192283 0.036 Uiso 1 1 calc R U . . .
C27 C 0.71314(19) 0.60649(17) 0.06290(18) 0.0390(8) Uani 1 1 d . . . . .
H27A H 0.694782 0.575682 0.085723 0.059 Uiso 1 1 calc R U . . .
H27B H 0.757310 0.619568 0.077315 0.059 Uiso 1 1 calc R U . . .
H27C H 0.719683 0.591831 0.026321 0.059 Uiso 1 1 calc R U . . .
C50 C 0.75141(19) 0.8875(2) 0.05039(18) 0.0424(9) Uani 1 1 d . . . . .
H50A H 0.777836 0.877489 0.018216 0.064 Uiso 1 1 calc R U . . .
H50B H 0.742428 0.852585 0.071404 0.064 Uiso 1 1 calc R U . . .
H50C H 0.777666 0.914952 0.072225 0.064 Uiso 1 1 calc R U . . .
C37 C 0.55100(16) 0.91530(14) 0.24438(13) 0.0267(6) Uani 1 1 d . . . . .
H37 H 0.571742 0.907558 0.208336 0.032 Uiso 1 1 calc R U . . .
C49 C 0.68322(18) 0.91498(16) 0.03375(15) 0.0330(7) Uani 1 1 d . . . . .
H49 H 0.658306 0.926132 0.067314 0.040 Uiso 1 1 calc R U . . .
C100 C 0.53763(19) 0.60951(14) 0.56895(13) 0.0295(7) Uani 1 1 d . . . . .
C101 C 0.5988(2) 0.58113(16) 0.55488(14) 0.0346(7) Uani 1 1 d . . . . .
C46 C 0.62419(19) 0.80694(17) -0.07106(13) 0.0356(8) Uani 1 1 d . . . . .
H46 H 0.642310 0.788837 -0.102224 0.043 Uiso 1 1 calc R U . . .
C83 C 0.38793(17) 0.92191(15) 0.54937(14) 0.0298(7) Uani 1 1 d . . . . .
H83 H 0.410995 0.927713 0.584855 0.036 Uiso 1 1 calc R U . . .
C10 C 0.6928(2) 0.69034(17) 0.35766(14) 0.0373(8) Uani 1 1 d . . . . .
H10 H 0.714315 0.703297 0.389707 0.045 Uiso 1 1 calc R U . . .
B3 B 0.52001(16) 0.86947(14) 0.11530(13) 0.0179(6) Uani 1 1 d . . . . .
C15 C 0.47595(19) 0.72120(17) 0.33503(14) 0.0355(7) Uani 1 1 d . . . . .
H15A H 0.485673 0.715313 0.373271 0.053 Uiso 1 1 calc R U . . .
H15B H 0.426263 0.719321 0.329000 0.053 Uiso 1 1 calc R U . . .
H15C H 0.493114 0.759107 0.323905 0.053 Uiso 1 1 calc R U . . .
C02E C 0.37155(19) 0.98151(16) 0.52601(18) 0.0386(8) Uani 1 1 d . . . . .
H02A H 0.346671 0.976966 0.492046 0.058 Uiso 1 1 calc R U . . .
H02B H 0.414418 1.002544 0.519572 0.058 Uiso 1 1 calc R U . . .
H02C H 0.343074 1.003122 0.551486 0.058 Uiso 1 1 calc R U . . .
B2 B 0.57215(16) 0.65677(14) 0.17043(13) 0.0191(6) Uani 1 1 d . . . . .
C21 C 0.5791(2) 0.63739(15) -0.01333(13) 0.0324(7) Uani 1 1 d . . . . .
H21 H 0.611236 0.654214 -0.037374 0.039 Uiso 1 1 calc R U . . .
C64 C 0.7008(2) 0.91238(17) 0.80212(16) 0.0392(8) Uani 1 1 d . . . . .
H64 H 0.726713 0.913202 0.834476 0.047 Uiso 1 1 calc R U . . .
C66 C 0.69588(18) 0.92300(14) 0.70532(15) 0.0318(7) Uani 1 1 d D . . . .
C85 C 0.62298(18) 0.83113(18) 0.51157(15) 0.0356(8) Uani 1 1 d . . . . .
H85 H 0.623037 0.830155 0.551737 0.043 Uiso 1 1 calc R U . . .
C65 C 0.7323(2) 0.92449(16) 0.75390(16) 0.0377(8) Uani 1 1 d . . . . .
H65 H 0.779712 0.934063 0.753523 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6926(2) 0.70762(17) 0.03078(17) 0.0390(8) Uani 1 1 d . . . . .
H26A H 0.706110 0.694742 -0.005200 0.058 Uiso 1 1 calc R U . . .
H26B H 0.732956 0.722489 0.049805 0.058 Uiso 1 1 calc R U . . .
H26C H 0.658078 0.738212 0.027713 0.058 Uiso 1 1 calc R U . . .
C29 C 0.4419(2) 0.48810(15) 0.08178(15) 0.0348(7) Uani 1 1 d . . . . .
H29A H 0.412418 0.467004 0.106896 0.052 Uiso 1 1 calc R U . . .
H29B H 0.489924 0.476982 0.087635 0.052 Uiso 1 1 calc R U . . .
H29C H 0.428645 0.478756 0.044820 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4842(2) 0.61484(17) 0.31810(16) 0.0391(8) Uani 1 1 d . . . . .
H14A H 0.506929 0.585199 0.296366 0.059 Uiso 1 1 calc R U . . .
H14B H 0.434540 0.613317 0.311894 0.059 Uiso 1 1 calc R U . . .
H14C H 0.493724 0.607862 0.356217 0.059 Uiso 1 1 calc R U . . .
C18 C 0.80211(19) 0.66541(18) 0.20857(18) 0.0397(8) Uani 1 1 d . . . . .
H18A H 0.836613 0.667151 0.237196 0.060 Uiso 1 1 calc R U . . .
H18B H 0.782180 0.703803 0.203203 0.060 Uiso 1 1 calc R U . . .
H18C H 0.823840 0.652464 0.175168 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7758(2) 0.56418(18) 0.23998(19) 0.0424(9) Uani 1 1 d . . . . .
H17A H 0.803961 0.549430 0.210363 0.064 Uiso 1 1 calc R U . . .
H17B H 0.738368 0.537083 0.247358 0.064 Uiso 1 1 calc R U . . .
H17C H 0.804356 0.568444 0.272175 0.064 Uiso 1 1 calc R U . . .
C105 C 0.4967(2) 0.63781(16) 0.53053(15) 0.0384(8) Uani 1 1 d . . . . .
C38 C 0.57643(18) 0.97422(16) 0.26348(17) 0.0354(8) Uani 1 1 d . . . . .
H38A H 0.553710 0.984260 0.297345 0.053 Uiso 1 1 calc R U . . .
H38B H 0.565670 1.003438 0.236289 0.053 Uiso 1 1 calc R U . . .
H38C H 0.626223 0.972747 0.269046 0.053 Uiso 1 1 calc R U . . .
C84 C 0.32201(18) 0.88767(18) 0.55909(17) 0.0376(8) Uani 1 1 d . . . . .
H84A H 0.293652 0.907779 0.585690 0.056 Uiso 1 1 calc R U . . .
H84B H 0.333624 0.849140 0.572501 0.056 Uiso 1 1 calc R U . . .
H84C H 0.296486 0.884155 0.525313 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4324(2) 0.7474(2) -0.00364(18) 0.0450(9) Uani 1 1 d . . . . .
H53A H 0.386736 0.741238 0.011888 0.067 Uiso 1 1 calc R U . . .
H53B H 0.465138 0.720554 0.012765 0.067 Uiso 1 1 calc R U . . .
H53C H 0.430593 0.740672 -0.042488 0.067 Uiso 1 1 calc R U . . .
C93 C 0.35775(18) 0.64731(16) 0.75393(16) 0.0351(8) Uani 1 1 d . . . . .
C02V C 0.3072(2) 0.99319(18) 0.12037(18) 0.0432(9) Uani 1 1 d . . . . .
H02D H 0.271084 1.001497 0.146697 0.065 Uiso 1 1 calc R U . . .
H02E H 0.288453 0.996951 0.083993 0.065 Uiso 1 1 calc R U . . .
H02F H 0.345098 1.020525 0.125082 0.065 Uiso 1 1 calc R U . . .
C97 C 0.54821(19) 0.64727(17) 0.79409(14) 0.0351(7) Uani 1 1 d . . . . .
H97 H 0.563322 0.656595 0.756681 0.042 Uiso 1 1 calc R U . . .
C106 C 0.64148(19) 0.54689(18) 0.59448(16) 0.0381(8) Uani 1 1 d . . . . .
H106 H 0.625876 0.556757 0.631636 0.046 Uiso 1 1 calc R U . . .
C98 C 0.5655(2) 0.58403(19) 0.80394(18) 0.0457(9) Uani 1 1 d . . . . .
H98A H 0.615093 0.578254 0.800089 0.069 Uiso 1 1 calc R U . . .
H98B H 0.541172 0.559991 0.777719 0.069 Uiso 1 1 calc R U . . .
H98C H 0.551282 0.573185 0.840335 0.069 Uiso 1 1 calc R U . . .
C30 C 0.35896(18) 0.5705(2) 0.08131(17) 0.0424(9) Uani 1 1 d . . . . .
H30A H 0.344326 0.556403 0.045989 0.064 Uiso 1 1 calc R U . . .
H30B H 0.354875 0.612590 0.082431 0.064 Uiso 1 1 calc R U . . .
H30C H 0.329768 0.553473 0.109213 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5742(2) 0.86791(17) 0.28235(18) 0.0412(9) Uani 1 1 d . . . . .
H39A H 0.624486 0.866409 0.282991 0.062 Uiso 1 1 calc R U . . .
H39B H 0.556090 0.830765 0.269991 0.062 Uiso 1 1 calc R U . . .
H39C H 0.556993 0.875973 0.318583 0.062 Uiso 1 1 calc R U . . .
C99 C 0.5893(2) 0.68576(19) 0.83183(15) 0.0427(9) Uani 1 1 d . . . . .
H99A H 0.579379 0.675158 0.869141 0.064 Uiso 1 1 calc R U . . .
H99B H 0.576631 0.726163 0.825859 0.064 Uiso 1 1 calc R U . . .
H99C H 0.638497 0.680729 0.824776 0.064 Uiso 1 1 calc R U . . .
C92 C 0.3280(2) 0.66808(18) 0.80199(19) 0.0460(10) Uani 1 1 d . . . . .
H92 H 0.279448 0.671255 0.804641 0.055 Uiso 1 1 calc R U . . .
C90 C 0.4387(2) 0.67861(19) 0.84198(15) 0.0425(9) Uani 1 1 d . . . . .
H90 H 0.465893 0.690177 0.871793 0.051 Uiso 1 1 calc R U . . .
C102 C 0.6190(3) 0.5823(2) 0.50111(17) 0.0505(11) Uani 1 1 d . . . . .
H102 H 0.660334 0.563595 0.490685 0.061 Uiso 1 1 calc R U . . .
C71 C 0.7362(10) 0.9324(7) 0.6532(6) 0.032(4) Uani 0.55(4) 1 d D . P A 1
H71 H 0.702264 0.947243 0.626401 0.039 Uiso 0.55(4) 1 calc R U P A 1
C109 C 0.4274(2) 0.66330(17) 0.54426(16) 0.0411(9) Uani 1 1 d . . . . .
H109 H 0.430170 0.677681 0.582081 0.049 Uiso 1 1 calc R U . . .
B4 B 0.55891(17) 0.75255(15) 0.64533(13) 0.0215(6) Uani 1 1 d . . . . .
B5 B 0.49767(17) 0.65017(15) 0.66245(14) 0.0223(6) Uani 1 1 d . . . . .
B6 B 0.55331(17) 0.86768(15) 0.62580(14) 0.0224(6) Uani 1 1 d . . . . .
C94 C 0.31283(19) 0.63248(17) 0.70634(19) 0.0417(9) Uani 1 1 d . . . . .
H94 H 0.343448 0.625270 0.674785 0.050 Uiso 1 1 calc R U . . .
C51 C 0.6950(2) 0.97013(18) 0.0009(2) 0.0469(10) Uani 1 1 d . . . . .
H51A H 0.725264 0.996230 0.020888 0.070 Uiso 1 1 calc R U . . .
H51B H 0.650908 0.989193 -0.005706 0.070 Uiso 1 1 calc R U . . .
H51C H 0.716467 0.960178 -0.033515 0.070 Uiso 1 1 calc R U . . .
C108 C 0.6311(2) 0.48243(19) 0.58579(19) 0.0462(9) Uani 1 1 d . . . . .
H10A H 0.581982 0.473410 0.587231 0.069 Uiso 1 1 calc R U . . .
H10B H 0.655232 0.460949 0.613978 0.069 Uiso 1 1 calc R U . . .
H10C H 0.649474 0.471446 0.550587 0.069 Uiso 1 1 calc R U . . .
C91 C 0.3682(2) 0.6837(2) 0.84489(18) 0.0497(10) Uani 1 1 d . . . . .
H91 H 0.347441 0.698165 0.876700 0.060 Uiso 1 1 calc R U . . .
C42 C 0.2729(2) 0.8897(2) 0.12334(19) 0.0491(10) Uani 1 1 d . . . . .
H42A H 0.288916 0.850209 0.129450 0.074 Uiso 1 1 calc R U . . .
H42B H 0.253348 0.892787 0.087169 0.074 Uiso 1 1 calc R U . . .
H42C H 0.237695 0.899495 0.149981 0.074 Uiso 1 1 calc R U . . .
C96 C 0.2646(2) 0.6817(2) 0.6919(2) 0.0501(11) Uani 1 1 d . . . . .
H96A H 0.233615 0.689256 0.722134 0.075 Uiso 1 1 calc R U . . .
H96B H 0.237571 0.671047 0.660189 0.075 Uiso 1 1 calc R U . . .
H96C H 0.291449 0.716425 0.684097 0.075 Uiso 1 1 calc R U . . .
C104 C 0.5200(3) 0.6379(2) 0.47719(17) 0.0580(13) Uani 1 1 d . . . . .
H104 H 0.493910 0.657233 0.450442 0.070 Uiso 1 1 calc R U . . .
C110 C 0.3715(3) 0.6163(2) 0.5428(3) 0.0657(14) Uani 1 1 d . . . . .
H11A H 0.364388 0.603653 0.505664 0.099 Uiso 1 1 calc R U . . .
H11B H 0.328548 0.631886 0.557207 0.099 Uiso 1 1 calc R U . . .
H11C H 0.386171 0.583320 0.564701 0.099 Uiso 1 1 calc R U . . .
C86 C 0.6476(3) 0.7726(3) 0.4935(3) 0.078(2) Uani 1 1 d . . . . .
H86A H 0.651878 0.772186 0.454270 0.117 Uiso 1 1 calc R U . . .
H86B H 0.614526 0.743125 0.504747 0.117 Uiso 1 1 calc R U . . .
H86C H 0.692420 0.764481 0.509739 0.117 Uiso 1 1 calc R U . . .
C103 C 0.5801(3) 0.6103(2) 0.46284(18) 0.0631(15) Uani 1 1 d . . . . .
H103 H 0.594696 0.610518 0.426421 0.076 Uiso 1 1 calc R U . . .
C54 C 0.4076(2) 0.8522(2) -0.0192(2) 0.0589(13) Uani 1 1 d . . . . .
H54A H 0.407169 0.846029 -0.058178 0.088 Uiso 1 1 calc R U . . .
H54B H 0.423985 0.891342 -0.011483 0.088 Uiso 1 1 calc R U . . .
H54C H 0.361043 0.847500 -0.004978 0.088 Uiso 1 1 calc R U . . .
C111 C 0.4064(3) 0.7145(2) 0.5090(2) 0.0595(13) Uani 1 1 d . . . . .
H11D H 0.442141 0.744240 0.510572 0.089 Uiso 1 1 calc R U . . .
H11E H 0.362961 0.730479 0.522085 0.089 Uiso 1 1 calc R U . . .
H11F H 0.400805 0.701490 0.471798 0.089 Uiso 1 1 calc R U . . .
C95 C 0.2719(2) 0.5774(2) 0.7170(3) 0.0587(13) Uani 1 1 d . . . . .
H95A H 0.303494 0.546032 0.726192 0.088 Uiso 1 1 calc R U . . .
H95B H 0.245808 0.567030 0.684780 0.088 Uiso 1 1 calc R U . . .
H95C H 0.240136 0.583931 0.746964 0.088 Uiso 1 1 calc R U . . .
C107 C 0.7184(2) 0.5604(3) 0.5901(2) 0.0604(14) Uani 1 1 d . . . . .
H10D H 0.736060 0.545870 0.555801 0.091 Uiso 1 1 calc R U . . .
H10E H 0.743017 0.541791 0.619756 0.091 Uiso 1 1 calc R U . . .
H10F H 0.725364 0.602253 0.591954 0.091 Uiso 1 1 calc R U . . .
C87 C 0.6713(2) 0.8795(3) 0.4956(3) 0.084(2) Uani 1 1 d . . . . .
H87A H 0.717500 0.871129 0.509138 0.125 Uiso 1 1 calc R U . . .
H87B H 0.654996 0.915910 0.511051 0.125 Uiso 1 1 calc R U . . .
H87C H 0.672602 0.882722 0.456376 0.125 Uiso 1 1 calc R U . . .
C76 C 0.7627(9) 0.8747(6) 0.6305(7) 0.048(3) Uani 0.55(4) 1 d D . P A 1
H76A H 0.787450 0.881822 0.596847 0.072 Uiso 0.55(4) 1 calc R U P A 1
H76B H 0.723695 0.849032 0.623565 0.072 Uiso 0.55(4) 1 calc R U P A 1
H76C H 0.793656 0.856701 0.656542 0.072 Uiso 0.55(4) 1 calc R U P A 1
C67 C 0.51679(18) 0.88003(16) 0.75948(15) 0.0331(7) Uani 1 1 d . . . . .
H67 H 0.496868 0.879528 0.722451 0.040 Uiso 0.5 1 calc R U P B 1
H67A H 0.509008 0.850278 0.731030 0.040 Uiso 0.5 1 calc R U P C 2
C41 C 0.5067(5) 0.8188(5) 0.7863(4) 0.051(2) Uani 0.5 1 d . . P D 1
H41A H 0.531322 0.789645 0.765219 0.076 Uiso 0.5 1 calc R U P D 1
H41B H 0.457721 0.809276 0.787226 0.076 Uiso 0.5 1 calc R U P D 1
H41C H 0.524938 0.819518 0.822972 0.076 Uiso 0.5 1 calc R U P D 1
C69 C 0.4740(5) 0.9221(5) 0.7956(5) 0.065(3) Uani 0.5 1 d . . P D 1
H69A H 0.494223 0.923490 0.831653 0.098 Uiso 0.5 1 calc R U P D 1
H69B H 0.426572 0.908292 0.797998 0.098 Uiso 0.5 1 calc R U P D 1
H69C H 0.474593 0.960793 0.779772 0.098 Uiso 0.5 1 calc R U P D 1
C68 C 0.4718(3) 0.9312(3) 0.7453(3) 0.0307(14) Uani 0.5 1 d . . P D 2
H68A H 0.478892 0.962008 0.771696 0.046 Uiso 0.5 1 calc R U P D 2
H68B H 0.423518 0.919343 0.745646 0.046 Uiso 0.5 1 calc R U P D 2
H68C H 0.483998 0.945298 0.709436 0.046 Uiso 0.5 1 calc R U P D 2
C70 C 0.4977(4) 0.8533(4) 0.8110(3) 0.0335(14) Uani 0.5 1 d . . P D 2
H70A H 0.529439 0.821627 0.818989 0.050 Uiso 0.5 1 calc R U P D 2
H70B H 0.450765 0.838148 0.808549 0.050 Uiso 0.5 1 calc R U P D 2
H70C H 0.500057 0.882181 0.839620 0.050 Uiso 0.5 1 calc R U P D 2
C73 C 0.7945(9) 0.9763(7) 0.6544(6) 0.051(3) Uani 0.55(4) 1 d D . P A 1
H73A H 0.831063 0.962418 0.678122 0.076 Uiso 0.55(4) 1 calc R U P A 1
H73B H 0.777052 1.013277 0.667862 0.076 Uiso 0.55(4) 1 calc R U P A 1
H73C H 0.812684 0.981530 0.618032 0.076 Uiso 0.55(4) 1 calc R U P A 1
C72 C 0.7308(13) 0.9342(9) 0.6502(9) 0.046(7) Uani 0.45(4) 1 d D . P A 2
H72 H 0.695946 0.933549 0.620747 0.056 Uiso 0.45(4) 1 calc R U P A 2
C75 C 0.7838(12) 0.8861(14) 0.6420(11) 0.070(7) Uani 0.45(4) 1 d D . P A 2
H75A H 0.808414 0.892554 0.608245 0.105 Uiso 0.45(4) 1 calc R U P A 2
H75B H 0.760238 0.848780 0.640676 0.105 Uiso 0.45(4) 1 calc R U P A 2
H75C H 0.816457 0.886293 0.671969 0.105 Uiso 0.45(4) 1 calc R U P A 2
C74 C 0.7640(19) 0.9943(11) 0.6543(7) 0.070(7) Uani 0.45(4) 1 d D . P A 2
H74A H 0.786663 0.998312 0.689232 0.105 Uiso 0.45(4) 1 calc R U P A 2
H74B H 0.728497 1.023990 0.650612 0.105 Uiso 0.45(4) 1 calc R U P A 2
H74C H 0.798005 0.998831 0.625550 0.105 Uiso 0.45(4) 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 0.0181 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'
B B 0.0090 0.0039 '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'
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'
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
Cl3 Si1 Cl2 108.03(5) . . ?
Cl3 Si1 Cl1 110.20(5) . . ?
Cl1 Si1 Cl2 107.49(5) . . ?
O1 Si1 Cl2 112.34(9) . . ?
O1 Si1 Cl3 110.22(9) . . ?
O1 Si1 Cl1 108.52(9) . . ?
Cl6 Si2 Cl4 107.46(6) . . ?
Cl6 Si2 Cl5 110.79(6) . . ?
Cl5 Si2 Cl4 107.15(5) . . ?
O2 Si2 Cl4 112.34(10) . . ?
O2 Si2 Cl6 110.37(10) . . ?
O2 Si2 Cl5 108.69(10) . . ?
B1 O1 Si1 137.4(2) . . ?
B4 O2 Si2 140.0(2) . . ?
B1 N2 C2 105.5(2) . . ?
B1 N2 B3 137.5(2) . . ?
B3 N2 C2 114.6(2) . . ?
C19 N4 B2 130.7(2) . . ?
C4 N4 C19 120.0(2) . . ?
C4 N4 B2 108.2(2) . . ?
C3 N3 C7 120.2(2) . . ?
C3 N3 B2 108.4(2) . . ?
C7 N3 B2 130.5(3) . . ?
C43 N6 B3 129.7(3) . . ?
C6 N6 C43 121.3(3) . . ?
C6 N6 B3 108.4(2) . . ?
B1 N1 C1 105.8(2) . . ?
B1 N1 B2 135.6(3) . . ?
B2 N1 C1 118.6(2) . . ?
C31 N5 B3 131.5(2) . . ?
C5 N5 C31 120.3(2) . . ?
C5 N5 B3 107.8(2) . . ?
C59 N10 C100 119.4(3) . . ?
C59 N10 B5 107.7(3) . . ?
C100 N10 B5 131.8(3) . . ?
C57 N12 C77 120.4(3) . . ?
C57 N12 B6 108.9(3) . . ?
B6 N12 C77 130.1(3) . . ?
B4 N8 C55 105.9(3) . . ?
B4 N8 B6 141.2(3) . . ?
B6 N8 C55 112.4(2) . . ?
C88 N9 B5 130.0(3) . . ?
C60 N9 C88 121.1(3) . . ?
C60 N9 B5 108.7(3) . . ?
C58 N11 C61 118.3(3) . . ?
C58 N11 B6 107.6(3) . . ?
B6 N11 C61 134.0(3) . . ?
B4 N7 C56 105.7(3) . . ?
B4 N7 B5 138.2(3) . . ?
B5 N7 C56 116.1(3) . . ?
N3 C3 H3 125.2 . . ?
C4 C3 N3 109.6(3) . . ?
C4 C3 H3 125.2 . . ?
C20 C19 N4 118.8(3) . . ?
C24 C19 N4 119.8(3) . . ?
C24 C19 C20 121.3(3) . . ?
C33 C32 C31 118.3(3) . . ?
C33 C32 C37 119.3(3) . . ?
C31 C32 C37 122.3(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
N2 C2 H2A 110.9 . . ?
N2 C2 H2B 110.9 . . ?
N2 C2 C1 104.2(2) . . ?
H2A C2 H2B 108.9 . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C32 C31 N5 119.8(3) . . ?
C32 C31 C36 120.8(3) . . ?
C36 C31 N5 119.4(3) . . ?
C12 C13 H13 107.5 . . ?
C12 C13 C15 114.3(3) . . ?
C12 C13 C14 109.5(3) . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 110.4(3) . . ?
C14 C13 H13 107.5 . . ?
C20 C25 H25 107.2 . . ?
C20 C25 C27 109.9(3) . . ?
C20 C25 C26 114.4(3) . . ?
C27 C25 H25 107.2 . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C27 110.6(3) . . ?
C19 C20 C25 121.9(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 C25 120.0(3) . . ?
C48 C43 N6 118.9(3) . . ?
C44 C43 N6 119.6(3) . . ?
C44 C43 C48 121.5(3) . . ?
C43 C48 C52 121.6(3) . . ?
C47 C48 C43 117.9(3) . . ?
C47 C48 C52 120.4(3) . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C82 C77 N12 119.0(3) . . ?
C82 C77 C78 121.5(3) . . ?
C78 C77 N12 119.4(3) . . ?
N5 C5 H5 125.2 . . ?
C6 C5 N5 109.7(3) . . ?
C6 C5 H5 125.2 . . ?
N1 C1 C2 103.8(2) . . ?
N1 C1 H1A 111.0 . . ?
N1 C1 H1B 111.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
C19 C24 C28 123.2(3) . . ?
C23 C24 C19 118.2(3) . . ?
C23 C24 C28 118.5(3) . . ?
N4 C4 H4 125.3 . . ?
C3 C4 N4 109.5(3) . . ?
C3 C4 H4 125.3 . . ?
C8 C7 N3 118.4(3) . . ?
C8 C7 C12 121.9(3) . . ?
C12 C7 N3 119.6(3) . . ?
C77 C82 C85 121.5(3) . . ?
C81 C82 C77 117.9(3) . . ?
C81 C82 C85 120.6(3) . . ?
C7 C8 C16 122.3(3) . . ?
C9 C8 C7 117.7(3) . . ?
C9 C8 C16 120.0(3) . . ?
C7 C12 C13 120.6(3) . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 C7 117.8(3) . . ?
N10 C59 H59 125.0 . . ?
C60 C59 N10 110.0(3) . . ?
C60 C59 H59 125.0 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.4(3) . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C40 122.6(3) . . ?
C35 C36 C31 118.4(3) . . ?
C35 C36 C40 119.0(3) . . ?
C24 C28 H28 108.1 . . ?
C24 C28 C29 110.3(3) . . ?
C24 C28 C30 112.8(3) . . ?
C29 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C30 C28 C29 109.3(3) . . ?
N6 C6 H6 125.3 . . ?
C5 C6 N6 109.4(3) . . ?
C5 C6 H6 125.3 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.1(3) . . ?
C22 C23 H23 119.4 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11 119.2 . . ?
O1 B1 N2 123.9(3) . . ?
O1 B1 N1 123.8(3) . . ?
N2 B1 N1 112.3(2) . . ?
N12 C57 H57 125.5 . . ?
C58 C57 N12 109.0(3) . . ?
C58 C57 H57 125.5 . . ?
C43 C44 C49 122.3(3) . . ?
C45 C44 C43 118.0(3) . . ?
C45 C44 C49 119.6(3) . . ?
C48 C52 H52 106.9 . . ?
C53 C52 C48 113.8(3) . . ?
C53 C52 H52 106.9 . . ?
C53 C52 C54 111.9(4) . . ?
C54 C52 C48 110.1(3) . . ?
C54 C52 H52 106.9 . . ?
N11 C58 H58 125.1 . . ?
C57 C58 N11 109.9(3) . . ?
C57 C58 H58 125.1 . . ?
C77 C78 C83 122.5(3) . . ?
C79 C78 C77 118.2(3) . . ?
C79 C78 C83 119.4(3) . . ?
N8 C55 H55A 111.0 . . ?
N8 C55 H55B 111.0 . . ?
N8 C55 C56 104.0(3) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C62 C61 N11 120.3(3) . . ?
C62 C61 C66 121.7(3) . . ?
C66 C61 N11 118.0(3) . . ?
C89 C88 N9 119.2(3) . . ?
C93 C88 N9 119.1(3) . . ?
C93 C88 C89 121.7(3) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 C82 121.4(3) . . ?
C80 C81 H81 119.3 . . ?
C48 C47 H47 119.4 . . ?
C46 C47 C48 121.3(3) . . ?
C46 C47 H47 119.4 . . ?
C36 C40 H40 108.3 . . ?
C36 C40 C02V 110.9(3) . . ?
C36 C40 C42 112.3(3) . . ?
C02V C40 H40 108.3 . . ?
C02V C40 C42 108.6(3) . . ?
C42 C40 H40 108.3 . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C64 C63 C62 121.1(4) . . ?
C88 C89 C97 120.3(3) . . ?
C90 C89 C88 117.9(3) . . ?
C90 C89 C97 121.8(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.1(3) . . ?
C80 C79 H79 119.5 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.1(3) . . ?
C46 C45 H45 119.5 . . ?
C61 C62 C63 118.1(3) . . ?
C61 C62 C67 122.5(3) . . ?
C63 C62 C67 119.4(3) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 119.9(3) . . ?
C79 C80 H80 120.0 . . ?
N9 C60 H60 125.4 . . ?
C59 C60 N9 109.2(3) . . ?
C59 C60 H60 125.4 . . ?
N7 C56 C55 103.8(3) . . ?
N7 C56 H56A 111.0 . . ?
N7 C56 H56B 111.0 . . ?
C55 C56 H56A 111.0 . . ?
C55 C56 H56B 111.0 . . ?
H56A C56 H56B 109.0 . . ?
C8 C16 H16 107.7 . . ?
C8 C16 C18 111.6(3) . . ?
C8 C16 C17 110.6(3) . . ?
C18 C16 H16 107.7 . . ?
C18 C16 C17 111.2(3) . . ?
C17 C16 H16 107.7 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
C32 C37 H37 108.0 . . ?
C32 C37 C38 109.8(3) . . ?
C38 C37 H37 108.0 . . ?
C39 C37 C32 112.1(3) . . ?
C39 C37 H37 108.0 . . ?
C39 C37 C38 110.9(3) . . ?
C44 C49 C50 112.0(3) . . ?
C44 C49 H49 107.6 . . ?
C44 C49 C51 110.6(3) . . ?
C50 C49 H49 107.6 . . ?
C50 C49 C51 111.1(3) . . ?
C51 C49 H49 107.6 . . ?
C101 C100 N10 119.4(3) . . ?
C101 C100 C105 122.0(3) . . ?
C105 C100 N10 118.4(3) . . ?
C100 C101 C106 123.3(3) . . ?
C102 C101 C100 118.0(4) . . ?
C102 C101 C106 118.7(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46 119.9 . . ?
C78 C83 H83 107.9 . . ?
C78 C83 C02E 110.8(3) . . ?
C78 C83 C84 111.5(3) . . ?
C02E C83 H83 107.9 . . ?
C84 C83 H83 107.9 . . ?
C84 C83 C02E 110.7(3) . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
N6 B3 N2 124.3(3) . . ?
N6 B3 N5 104.7(2) . . ?
N5 B3 N2 130.5(3) . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C83 C02E H02A 109.5 . . ?
C83 C02E H02B 109.5 . . ?
C83 C02E H02C 109.5 . . ?
H02A C02E H02B 109.5 . . ?
H02A C02E H02C 109.5 . . ?
H02B C02E H02C 109.5 . . ?
N4 B2 N1 129.4(3) . . ?
N3 B2 N4 104.4(2) . . ?
N3 B2 N1 126.1(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.1(3) . . ?
C65 C64 H64 120.0 . . ?
C61 C66 C71 124.5(9) . . ?
C61 C66 C72 120.1(11) . . ?
C65 C66 C61 117.5(4) . . ?
C65 C66 C71 117.9(9) . . ?
C65 C66 C72 122.4(11) . . ?
C82 C85 H85 106.1 . . ?
C86 C85 C82 113.9(4) . . ?
C86 C85 H85 106.1 . . ?
C86 C85 C87 112.9(5) . . ?
C87 C85 C82 110.9(3) . . ?
C87 C85 H85 106.1 . . ?
C64 C65 C66 121.5(4) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C100 C105 C109 122.3(3) . . ?
C104 C105 C100 117.4(4) . . ?
C104 C105 C109 120.1(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C88 C93 C92 117.8(4) . . ?
C88 C93 C94 122.0(3) . . ?
C92 C93 C94 120.2(3) . . ?
C40 C02V H02D 109.5 . . ?
C40 C02V H02E 109.5 . . ?
C40 C02V H02F 109.5 . . ?
H02D C02V H02E 109.5 . . ?
H02D C02V H02F 109.5 . . ?
H02E C02V H02F 109.5 . . ?
C89 C97 H97 107.0 . . ?
C89 C97 C98 110.6(3) . . ?
C89 C97 C99 114.4(3) . . ?
C98 C97 H97 107.0 . . ?
C99 C97 H97 107.0 . . ?
C99 C97 C98 110.4(3) . . ?
C101 C106 H106 108.4 . . ?
C101 C106 C108 110.4(3) . . ?
C101 C106 C107 112.5(4) . . ?
C108 C106 H106 108.4 . . ?
C108 C106 C107 108.7(4) . . ?
C107 C106 H106 108.4 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C93 C92 H92 119.5 . . ?
C91 C92 C93 120.9(4) . . ?
C91 C92 H92 119.5 . . ?
C89 C90 H90 119.3 . . ?
C91 C90 C89 121.4(4) . . ?
C91 C90 H90 119.3 . . ?
C101 C102 H102 119.4 . . ?
C103 C102 C101 121.1(4) . . ?
C103 C102 H102 119.4 . . ?
C66 C71 H71 106.0 . . ?
C66 C71 C76 111.1(11) . . ?
C76 C71 H71 106.0 . . ?
C73 C71 C66 117.3(11) . . ?
C73 C71 H71 106.0 . . ?
C73 C71 C76 109.8(12) . . ?
C105 C109 H109 107.2 . . ?
C105 C109 C110 110.4(4) . . ?
C105 C109 C111 114.3(4) . . ?
C110 C109 H109 107.2 . . ?
C111 C109 H109 107.2 . . ?
C111 C109 C110 110.3(4) . . ?
O2 B4 N8 124.0(3) . . ?
O2 B4 N7 124.5(3) . . ?
N8 B4 N7 111.5(3) . . ?
N10 B5 N7 130.0(3) . . ?
N9 B5 N10 104.3(3) . . ?
N9 B5 N7 125.1(3) . . ?
N12 B6 N8 123.6(3) . . ?
N12 B6 N11 104.5(3) . . ?
N11 B6 N8 130.7(3) . . ?
C93 C94 H94 108.0 . . ?
C93 C94 C96 111.8(4) . . ?
C93 C94 C95 110.8(4) . . ?
C96 C94 H94 108.0 . . ?
C96 C94 C95 110.2(3) . . ?
C95 C94 H94 108.0 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C106 C108 H10A 109.5 . . ?
C106 C108 H10B 109.5 . . ?
C106 C108 H10C 109.5 . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C92 C91 C90 120.3(4) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C105 C104 H104 119.4 . . ?
C103 C104 C105 121.2(4) . . ?
C103 C104 H104 119.4 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C102 C103 C104 120.3(4) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C109 C111 H11D 109.5 . . ?
C109 C111 H11E 109.5 . . ?
C109 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C62 C67 H67 109.3 . . ?
C62 C67 H67A 106.7 . . ?
C62 C67 C41 111.8(4) . . ?
C62 C67 C69 112.5(5) . . ?
C41 C67 H67 109.3 . . ?
C69 C67 H67 109.3 . . ?
C69 C67 C41 104.5(7) . . ?
C68 C67 C62 110.2(4) . . ?
C68 C67 H67A 106.7 . . ?
C70 C67 C62 113.4(4) . . ?
C70 C67 H67A 106.7 . . ?
C70 C67 C68 112.7(5) . . ?
C67 C41 H41A 109.5 . . ?
C67 C41 H41B 109.5 . . ?
C67 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C66 C72 H72 110.3 . . ?
C75 C72 C66 106.9(17) . . ?
C75 C72 H72 110.3 . . ?
C75 C72 C74 112.6(18) . . ?
C74 C72 C66 106.2(14) . . ?
C74 C72 H72 110.3 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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
Cl2 Si1 2.0228(11) . ?
Cl3 Si1 2.0102(11) . ?
Cl4 Si2 2.0232(12) . ?
Cl1 Si1 2.0211(11) . ?
Si1 O1 1.583(2) . ?
Cl6 Si2 2.0140(13) . ?
Si2 Cl5 2.0203(12) . ?
Si2 O2 1.587(2) . ?
O1 B1 1.401(4) . ?
O2 B4 1.393(4) . ?
N2 C2 1.489(4) . ?
N2 B1 1.421(4) . ?
N2 B3 1.463(4) . ?
N4 C19 1.437(4) . ?
N4 C4 1.404(4) . ?
N4 B2 1.444(4) . ?
N3 C3 1.399(4) . ?
N3 C7 1.438(4) . ?
N3 B2 1.442(4) . ?
N6 C43 1.430(4) . ?
N6 C6 1.399(4) . ?
N6 B3 1.434(4) . ?
N1 C1 1.487(4) . ?
N1 B1 1.424(4) . ?
N1 B2 1.444(4) . ?
N5 C31 1.432(4) . ?
N5 C5 1.403(4) . ?
N5 B3 1.444(4) . ?
N10 C59 1.407(4) . ?
N10 C100 1.434(4) . ?
N10 B5 1.446(4) . ?
N12 C77 1.439(4) . ?
N12 C57 1.396(4) . ?
N12 B6 1.434(4) . ?
N8 C55 1.488(4) . ?
N8 B4 1.417(4) . ?
N8 B6 1.461(4) . ?
N9 C88 1.433(4) . ?
N9 C60 1.396(4) . ?
N9 B5 1.443(4) . ?
N11 C58 1.406(4) . ?
N11 C61 1.446(4) . ?
N11 B6 1.443(4) . ?
N7 C56 1.487(4) . ?
N7 B4 1.433(4) . ?
N7 B5 1.447(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.341(4) . ?
C19 C20 1.413(4) . ?
C19 C24 1.404(4) . ?
C32 C33 1.396(4) . ?
C32 C31 1.406(4) . ?
C32 C37 1.521(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.527(4) . ?
C31 C36 1.409(4) . ?
C13 H13 1.0000 . ?
C13 C12 1.519(5) . ?
C13 C15 1.524(5) . ?
C13 C14 1.529(5) . ?
C25 H25 1.0000 . ?
C25 C20 1.514(5) . ?
C25 C27 1.532(5) . ?
C25 C26 1.520(5) . ?
C20 C21 1.396(4) . ?
C43 C48 1.411(5) . ?
C43 C44 1.407(4) . ?
C48 C52 1.531(5) . ?
C48 C47 1.395(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(5) . ?
C77 C82 1.405(5) . ?
C77 C78 1.406(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.341(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C24 C28 1.516(5) . ?
C24 C23 1.403(4) . ?
C4 H4 0.9500 . ?
C7 C8 1.401(4) . ?
C7 C12 1.407(4) . ?
C82 C81 1.390(5) . ?
C82 C85 1.528(5) . ?
C8 C9 1.395(5) . ?
C8 C16 1.517(5) . ?
C12 C11 1.389(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.340(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(4) . ?
C36 C40 1.523(5) . ?
C28 H28 1.0000 . ?
C28 C29 1.534(5) . ?
C28 C30 1.533(5) . ?
C6 H6 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.378(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.379(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.344(5) . ?
C44 C45 1.403(5) . ?
C44 C49 1.510(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.510(6) . ?
C52 C54 1.518(5) . ?
C58 H58 0.9500 . ?
C78 C79 1.397(4) . ?
C78 C83 1.522(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.518(5) . ?
C61 C62 1.397(5) . ?
C61 C66 1.408(5) . ?
C88 C89 1.409(5) . ?
C88 C93 1.400(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.386(5) . ?
C47 H47 0.9500 . ?
C47 C46 1.386(5) . ?
C40 H40 1.0000 . ?
C40 C02V 1.530(5) . ?
C40 C42 1.536(5) . ?
C63 H63 0.9500 . ?
C63 C62 1.402(5) . ?
C63 C64 1.376(6) . ?
C89 C97 1.522(5) . ?
C89 C90 1.394(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.378(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(6) . ?
C62 C67 1.534(5) . ?
C80 H80 0.9500 . ?
C60 H60 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C16 H16 1.0000 . ?
C16 C18 1.523(5) . ?
C16 C17 1.538(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C49 1.529(5) . ?
C37 H37 1.0000 . ?
C37 C38 1.529(5) . ?
C37 C39 1.518(5) . ?
C49 H49 1.0000 . ?
C49 C51 1.535(5) . ?
C100 C101 1.405(5) . ?
C100 C105 1.407(5) . ?
C101 C106 1.514(6) . ?
C101 C102 1.395(5) . ?
C46 H46 0.9500 . ?
C83 H83 1.0000 . ?
C83 C02E 1.532(5) . ?
C83 C84 1.528(5) . ?
C10 H10 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C02E H02A 0.9800 . ?
C02E H02B 0.9800 . ?
C02E H02C 0.9800 . ?
C21 H21 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.376(6) . ?
C66 C65 1.402(5) . ?
C66 C71 1.532(12) . ?
C66 C72 1.553(17) . ?
C85 H85 1.0000 . ?
C85 C86 1.507(6) . ?
C85 C87 1.516(7) . ?
C65 H65 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C105 C109 1.511(6) . ?
C105 C104 1.403(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C93 C92 1.414(6) . ?
C93 C94 1.512(6) . ?
C02V H02D 0.9800 . ?
C02V H02E 0.9800 . ?
C02V H02F 0.9800 . ?
C97 H97 1.0000 . ?
C97 C98 1.524(6) . ?
C97 C99 1.523(5) . ?
C106 H106 1.0000 . ?
C106 C108 1.523(6) . ?
C106 C107 1.535(6) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C92 H92 0.9500 . ?
C92 C91 1.373(7) . ?
C90 H90 0.9500 . ?
C90 C91 1.380(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.379(8) . ?
C71 H71 1.0000 . ?
C71 C76 1.540(13) . ?
C71 C73 1.525(15) . ?
C109 H109 1.0000 . ?
C109 C110 1.541(7) . ?
C109 C111 1.531(6) . ?
C94 H94 1.0000 . ?
C94 C96 1.521(6) . ?
C94 C95 1.528(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C108 H10A 0.9800 . ?
C108 H10B 0.9800 . ?
C108 H10C 0.9800 . ?
C91 H91 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C104 H104 0.9500 . ?
C104 C103 1.381(8) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C103 H103 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C67 H67 1.0000 . ?
C67 H67A 1.0000 . ?
C67 C41 1.580(11) . ?
C67 C69 1.566(11) . ?
C67 C68 1.516(8) . ?
C67 C70 1.472(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C75 1.532(19) . ?
C72 C74 1.538(17) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 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
Cl2 Si1 O1 B1 -74.9(3) . . . . ?
Cl3 Si1 O1 B1 45.6(3) . . . . ?
Cl4 Si2 O2 B4 71.2(3) . . . . ?
Cl1 Si1 O1 B1 166.3(3) . . . . ?
Si1 O1 B1 N2 -105.1(3) . . . . ?
Si1 O1 B1 N1 74.0(4) . . . . ?
Cl6 Si2 O2 B4 -48.7(4) . . . . ?
Si2 O2 B4 N8 108.2(4) . . . . ?
Si2 O2 B4 N7 -71.3(5) . . . . ?
Cl5 Si2 O2 B4 -170.4(3) . . . . ?
N2 C2 C1 N1 29.2(3) . . . . ?
N4 C19 C20 C25 5.1(4) . . . . ?
N4 C19 C20 C21 179.5(3) . . . . ?
N4 C19 C24 C28 -4.1(4) . . . . ?
N4 C19 C24 C23 -179.8(3) . . . . ?
N3 C3 C4 N4 0.0(4) . . . . ?
N3 C7 C8 C9 -176.8(3) . . . . ?
N3 C7 C8 C16 3.7(5) . . . . ?
N3 C7 C12 C13 3.1(4) . . . . ?
N3 C7 C12 C11 179.0(3) . . . . ?
N6 C43 C48 C52 0.1(4) . . . . ?
N6 C43 C48 C47 176.6(3) . . . . ?
N6 C43 C44 C45 -175.8(3) . . . . ?
N6 C43 C44 C49 3.8(4) . . . . ?
N5 C31 C36 C35 178.3(3) . . . . ?
N5 C31 C36 C40 -1.9(4) . . . . ?
N5 C5 C6 N6 -0.4(4) . . . . ?
N10 C59 C60 N9 -0.7(4) . . . . ?
N10 C100 C101 C106 -0.6(5) . . . . ?
N10 C100 C101 C102 176.1(3) . . . . ?
N10 C100 C105 C109 -1.4(5) . . . . ?
N10 C100 C105 C104 -176.5(4) . . . . ?
N12 C77 C82 C81 -175.0(3) . . . . ?
N12 C77 C82 C85 2.7(5) . . . . ?
N12 C77 C78 C79 175.2(3) . . . . ?
N12 C77 C78 C83 -4.5(5) . . . . ?
N12 C57 C58 N11 -0.4(4) . . . . ?
N8 C55 C56 N7 -30.3(3) . . . . ?
N9 C88 C89 C97 -3.2(5) . . . . ?
N9 C88 C89 C90 179.0(3) . . . . ?
N9 C88 C93 C92 179.2(3) . . . . ?
N9 C88 C93 C94 -1.4(5) . . . . ?
N11 C61 C62 C63 -176.6(3) . . . . ?
N11 C61 C62 C67 4.7(5) . . . . ?
N11 C61 C66 C65 176.6(3) . . . . ?
N11 C61 C66 C71 -7.4(9) . . . . ?
N11 C61 C66 C72 -4.7(10) . . . . ?
C3 N3 C7 C8 68.0(4) . . . . ?
C3 N3 C7 C12 -110.9(3) . . . . ?
C3 N3 B2 N4 -0.2(3) . . . . ?
C3 N3 B2 N1 -176.0(3) . . . . ?
C19 N4 C4 C3 168.8(3) . . . . ?
C19 N4 B2 N3 -167.1(3) . . . . ?
C19 N4 B2 N1 8.5(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C19 C24 C28 C29 -104.4(3) . . . . ?
C19 C24 C28 C30 133.1(3) . . . . ?
C19 C24 C23 C22 1.4(5) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C32 C31 C36 C35 -2.0(4) . . . . ?
C32 C31 C36 C40 177.8(3) . . . . ?
C33 C32 C31 N5 -177.0(3) . . . . ?
C33 C32 C31 C36 3.3(4) . . . . ?
C33 C32 C37 C38 -73.2(4) . . . . ?
C33 C32 C37 C39 50.5(4) . . . . ?
C33 C34 C35 C36 2.2(5) . . . . ?
C2 N2 B1 O1 -171.4(3) . . . . ?
C2 N2 B1 N1 9.5(3) . . . . ?
C2 N2 B3 N6 58.8(4) . . . . ?
C2 N2 B3 N5 -110.7(3) . . . . ?
C31 N5 C5 C6 -172.2(3) . . . . ?
C31 N5 B3 N2 -18.2(5) . . . . ?
C31 N5 B3 N6 170.8(3) . . . . ?
C31 C32 C33 C34 -1.9(5) . . . . ?
C31 C32 C37 C38 104.1(3) . . . . ?
C31 C32 C37 C39 -132.1(3) . . . . ?
C31 C36 C40 C02V -108.5(3) . . . . ?
C31 C36 C40 C42 129.8(3) . . . . ?
C13 C12 C11 C10 173.4(3) . . . . ?
C25 C20 C21 C22 173.7(3) . . . . ?
C20 C19 C24 C28 172.3(3) . . . . ?
C20 C19 C24 C23 -3.3(4) . . . . ?
C43 N6 C6 C5 171.2(3) . . . . ?
C43 N6 B3 N2 18.9(5) . . . . ?
C43 N6 B3 N5 -169.4(3) . . . . ?
C43 C48 C52 C53 -148.1(3) . . . . ?
C43 C48 C52 C54 85.4(4) . . . . ?
C43 C48 C47 C46 -0.3(5) . . . . ?
C43 C44 C45 C46 -1.4(5) . . . . ?
C43 C44 C49 C50 125.3(3) . . . . ?
C43 C44 C49 C51 -110.1(3) . . . . ?
C48 C43 C44 C45 2.1(5) . . . . ?
C48 C43 C44 C49 -178.3(3) . . . . ?
C48 C47 C46 C45 1.0(6) . . . . ?
C34 C35 C36 C31 -0.8(5) . . . . ?
C34 C35 C36 C40 179.4(3) . . . . ?
C77 N12 C57 C58 -170.1(3) . . . . ?
C77 N12 B6 N8 -22.6(5) . . . . ?
C77 N12 B6 N11 168.4(3) . . . . ?
C77 C82 C81 C80 -0.4(5) . . . . ?
C77 C82 C85 C86 143.6(4) . . . . ?
C77 C82 C85 C87 -87.6(5) . . . . ?
C77 C78 C79 C80 0.0(5) . . . . ?
C77 C78 C83 C02E 112.3(3) . . . . ?
C77 C78 C83 C84 -123.9(3) . . . . ?
C5 N5 C31 C32 -117.5(3) . . . . ?
C5 N5 C31 C36 62.2(4) . . . . ?
C5 N5 B3 N2 169.0(3) . . . . ?
C5 N5 B3 N6 -2.1(3) . . . . ?
C1 N1 B1 O1 -169.8(3) . . . . ?
C1 N1 B1 N2 9.4(3) . . . . ?
C1 N1 B2 N4 -128.9(3) . . . . ?
C1 N1 B2 N3 45.8(4) . . . . ?
C24 C19 C20 C25 -171.4(3) . . . . ?
C24 C19 C20 C21 3.0(4) . . . . ?
C24 C23 C22 C21 0.7(5) . . . . ?
C4 N4 C19 C20 -107.8(3) . . . . ?
C4 N4 C19 C24 68.8(4) . . . . ?
C4 N4 B2 N3 0.2(3) . . . . ?
C4 N4 B2 N1 175.8(3) . . . . ?
C7 N3 C3 C4 -170.2(3) . . . . ?
C7 N3 B2 N4 168.8(3) . . . . ?
C7 N3 B2 N1 -7.0(5) . . . . ?
C7 C8 C9 C10 -2.0(5) . . . . ?
C7 C8 C16 C18 126.1(3) . . . . ?
C7 C8 C16 C17 -109.5(4) . . . . ?
C7 C12 C11 C10 -2.4(5) . . . . ?
C82 C77 C78 C79 -1.8(5) . . . . ?
C82 C77 C78 C83 178.5(3) . . . . ?
C82 C81 C80 C79 -1.3(6) . . . . ?
C8 C7 C12 C13 -175.8(3) . . . . ?
C8 C7 C12 C11 0.1(5) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C12 C7 C8 C9 2.1(5) . . . . ?
C12 C7 C8 C16 -177.4(3) . . . . ?
C12 C11 C10 C9 2.5(6) . . . . ?
C59 N10 C100 C101 -71.5(4) . . . . ?
C59 N10 C100 C105 103.8(4) . . . . ?
C59 N10 B5 N9 0.2(3) . . . . ?
C59 N10 B5 N7 -171.2(3) . . . . ?
C35 C36 C40 C02V 71.3(4) . . . . ?
C35 C36 C40 C42 -50.5(4) . . . . ?
C28 C24 C23 C22 -174.4(3) . . . . ?
C6 N6 C43 C48 -102.3(4) . . . . ?
C6 N6 C43 C44 75.7(4) . . . . ?
C6 N6 B3 N2 -169.9(3) . . . . ?
C6 N6 B3 N5 1.8(3) . . . . ?
C23 C24 C28 C29 71.2(4) . . . . ?
C23 C24 C28 C30 -51.3(4) . . . . ?
C23 C22 C21 C20 -1.0(5) . . . . ?
B1 N2 C2 C1 -23.8(3) . . . . ?
B1 N2 B3 N6 -100.5(4) . . . . ?
B1 N2 B3 N5 90.0(5) . . . . ?
B1 N1 C1 C2 -23.7(3) . . . . ?
B1 N1 B2 N4 53.7(5) . . . . ?
B1 N1 B2 N3 -131.6(3) . . . . ?
C57 N12 C77 C82 103.2(4) . . . . ?
C57 N12 C77 C78 -73.9(4) . . . . ?
C57 N12 B6 N8 166.8(3) . . . . ?
C57 N12 B6 N11 -2.2(3) . . . . ?
C44 C43 C48 C52 -177.9(3) . . . . ?
C44 C43 C48 C47 -1.3(5) . . . . ?
C44 C45 C46 C47 -0.1(6) . . . . ?
C52 C48 C47 C46 176.3(3) . . . . ?
C58 N11 C61 C62 115.0(4) . . . . ?
C58 N11 C61 C66 -62.7(4) . . . . ?
C58 N11 B6 N12 2.0(3) . . . . ?
C58 N11 B6 N8 -165.9(3) . . . . ?
C78 C77 C82 C81 2.0(5) . . . . ?
C78 C77 C82 C85 179.7(3) . . . . ?
C78 C79 C80 C81 1.5(6) . . . . ?
C55 N8 B4 O2 170.7(3) . . . . ?
C55 N8 B4 N7 -9.8(3) . . . . ?
C55 N8 B6 N12 -54.3(4) . . . . ?
C55 N8 B6 N11 111.5(4) . . . . ?
C61 N11 C58 C57 175.2(3) . . . . ?
C61 N11 B6 N12 -173.5(3) . . . . ?
C61 N11 B6 N8 18.7(6) . . . . ?
C61 C62 C67 C41 121.4(5) . . . . ?
C61 C62 C67 C69 -121.3(7) . . . . ?
C61 C62 C67 C68 -68.8(5) . . . . ?
C61 C62 C67 C70 163.8(5) . . . . ?
C61 C66 C65 C64 1.0(5) . . . . ?
C61 C66 C71 C76 -86.0(17) . . . . ?
C61 C66 C71 C73 146.7(13) . . . . ?
C61 C66 C72 C75 -115(2) . . . . ?
C61 C66 C72 C74 124.2(18) . . . . ?
C88 N9 C60 C59 176.8(3) . . . . ?
C88 N9 B5 N10 -176.1(3) . . . . ?
C88 N9 B5 N7 -4.1(5) . . . . ?
C88 C89 C97 C98 -78.2(4) . . . . ?
C88 C89 C97 C99 156.4(3) . . . . ?
C88 C89 C90 C91 1.9(6) . . . . ?
C88 C93 C92 C91 1.8(6) . . . . ?
C88 C93 C94 C96 -127.6(4) . . . . ?
C88 C93 C94 C95 109.0(4) . . . . ?
C81 C82 C85 C86 -38.7(6) . . . . ?
C81 C82 C85 C87 90.1(5) . . . . ?
C47 C48 C52 C53 35.4(5) . . . . ?
C47 C48 C52 C54 -91.1(4) . . . . ?
C63 C62 C67 C41 -57.2(6) . . . . ?
C63 C62 C67 C69 60.1(7) . . . . ?
C63 C62 C67 C68 112.5(4) . . . . ?
C63 C62 C67 C70 -14.8(6) . . . . ?
C63 C64 C65 C66 -0.8(6) . . . . ?
C89 C88 C93 C92 -0.9(5) . . . . ?
C89 C88 C93 C94 178.6(3) . . . . ?
C89 C90 C91 C92 -1.0(7) . . . . ?
C9 C8 C16 C18 -53.3(4) . . . . ?
C9 C8 C16 C17 71.1(4) . . . . ?
C79 C78 C83 C02E -67.4(4) . . . . ?
C79 C78 C83 C84 56.4(4) . . . . ?
C45 C44 C49 C50 -55.2(4) . . . . ?
C45 C44 C49 C51 69.4(4) . . . . ?
C62 C61 C66 C65 -1.2(5) . . . . ?
C62 C61 C66 C71 174.9(8) . . . . ?
C62 C61 C66 C72 177.5(10) . . . . ?
C62 C63 C64 C65 0.6(6) . . . . ?
C60 N9 C88 C89 108.7(4) . . . . ?
C60 N9 C88 C93 -71.3(4) . . . . ?
C60 N9 B5 N10 -0.7(3) . . . . ?
C60 N9 B5 N7 171.3(3) . . . . ?
C56 N7 B4 O2 169.8(3) . . . . ?
C56 N7 B4 N8 -9.7(3) . . . . ?
C56 N7 B5 N10 126.5(3) . . . . ?
C56 N7 B5 N9 -43.4(4) . . . . ?
C16 C8 C9 C10 177.4(3) . . . . ?
C27 C25 C20 C19 85.5(4) . . . . ?
C27 C25 C20 C21 -88.8(4) . . . . ?
C37 C32 C33 C34 175.6(3) . . . . ?
C37 C32 C31 N5 5.6(4) . . . . ?
C37 C32 C31 C36 -174.1(3) . . . . ?
C49 C44 C45 C46 179.0(3) . . . . ?
C100 N10 C59 C60 -169.0(3) . . . . ?
C100 N10 B5 N9 167.7(3) . . . . ?
C100 N10 B5 N7 -3.8(6) . . . . ?
C100 C101 C106 C108 104.1(4) . . . . ?
C100 C101 C106 C107 -134.3(4) . . . . ?
C100 C101 C102 C103 -0.3(7) . . . . ?
C100 C105 C109 C110 -82.8(5) . . . . ?
C100 C105 C109 C111 152.3(4) . . . . ?
C100 C105 C104 C103 1.2(7) . . . . ?
C101 C100 C105 C109 173.8(3) . . . . ?
C101 C100 C105 C104 -1.4(6) . . . . ?
C101 C102 C103 C104 0.1(8) . . . . ?
C83 C78 C79 C80 179.7(3) . . . . ?
B3 N2 C2 C1 170.6(2) . . . . ?
B3 N2 B1 O1 -10.9(5) . . . . ?
B3 N2 B1 N1 169.9(3) . . . . ?
B3 N6 C43 C48 67.9(4) . . . . ?
B3 N6 C43 C44 -114.1(4) . . . . ?
B3 N6 C6 C5 -0.9(4) . . . . ?
B3 N5 C31 C32 70.5(4) . . . . ?
B3 N5 C31 C36 -109.9(4) . . . . ?
B3 N5 C5 C6 1.6(4) . . . . ?
C15 C13 C12 C7 -156.1(3) . . . . ?
C15 C13 C12 C11 28.2(5) . . . . ?
B2 N4 C19 C20 58.3(4) . . . . ?
B2 N4 C19 C24 -125.1(3) . . . . ?
B2 N4 C4 C3 -0.1(3) . . . . ?
B2 N3 C3 C4 0.1(3) . . . . ?
B2 N3 C7 C8 -99.9(4) . . . . ?
B2 N3 C7 C12 81.1(4) . . . . ?
B2 N1 C1 C2 158.2(2) . . . . ?
B2 N1 B1 O1 7.8(5) . . . . ?
B2 N1 B1 N2 -173.0(3) . . . . ?
C64 C63 C62 C61 -0.8(5) . . . . ?
C64 C63 C62 C67 177.9(3) . . . . ?
C66 C61 C62 C63 1.0(5) . . . . ?
C66 C61 C62 C67 -177.6(3) . . . . ?
C85 C82 C81 C80 -178.2(4) . . . . ?
C65 C66 C71 C76 90.1(15) . . . . ?
C65 C66 C71 C73 -37.3(18) . . . . ?
C65 C66 C72 C75 63(2) . . . . ?
C65 C66 C72 C74 -57(2) . . . . ?
C26 C25 C20 C19 -149.5(3) . . . . ?
C26 C25 C20 C21 36.3(4) . . . . ?
C14 C13 C12 C7 79.5(4) . . . . ?
C14 C13 C12 C11 -96.2(4) . . . . ?
C105 C100 C101 C106 -175.7(3) . . . . ?
C105 C100 C101 C102 0.9(5) . . . . ?
C105 C104 C103 C102 -0.6(8) . . . . ?
C93 C88 C89 C97 176.8(3) . . . . ?
C93 C88 C89 C90 -0.9(5) . . . . ?
C93 C92 C91 C90 -0.9(7) . . . . ?
C97 C89 C90 C91 -175.9(4) . . . . ?
C106 C101 C102 C103 176.5(4) . . . . ?
C92 C93 C94 C96 51.8(5) . . . . ?
C92 C93 C94 C95 -71.6(5) . . . . ?
C90 C89 C97 C98 99.5(4) . . . . ?
C90 C89 C97 C99 -25.9(5) . . . . ?
C102 C101 C106 C108 -72.5(5) . . . . ?
C102 C101 C106 C107 49.0(5) . . . . ?
C71 C66 C65 C64 -175.3(7) . . . . ?
C109 C105 C104 C103 -174.1(5) . . . . ?
B4 N8 C55 C56 24.8(3) . . . . ?
B4 N8 B6 N12 115.6(4) . . . . ?
B4 N8 B6 N11 -78.5(6) . . . . ?
B4 N7 C56 C55 24.6(3) . . . . ?
B4 N7 B5 N10 -49.8(6) . . . . ?
B4 N7 B5 N9 140.4(4) . . . . ?
B5 N10 C59 C60 0.3(4) . . . . ?
B5 N10 C100 C101 122.3(4) . . . . ?
B5 N10 C100 C105 -62.4(5) . . . . ?
B5 N9 C88 C89 -76.3(4) . . . . ?
B5 N9 C88 C93 103.7(4) . . . . ?
B5 N9 C60 C59 0.8(4) . . . . ?
B5 N7 C56 C55 -152.8(3) . . . . ?
B5 N7 B4 O2 -13.7(6) . . . . ?
B5 N7 B4 N8 166.8(3) . . . . ?
B6 N12 C77 C82 -66.5(4) . . . . ?
B6 N12 C77 C78 116.4(4) . . . . ?
B6 N12 C57 C58 1.7(4) . . . . ?
B6 N8 C55 C56 -161.7(3) . . . . ?
B6 N8 B4 O2 0.3(6) . . . . ?
B6 N8 B4 N7 179.8(4) . . . . ?
B6 N11 C58 C57 -1.1(4) . . . . ?
B6 N11 C61 C62 -69.9(5) . . . . ?
B6 N11 C61 C66 112.3(4) . . . . ?
C94 C93 C92 C91 -177.6(4) . . . . ?
C104 C105 C109 C110 92.3(5) . . . . ?
C104 C105 C109 C111 -32.7(6) . . . . ?
C72 C66 C65 C64 -177.7(10) . . . . ?
