#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:56:26 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132603.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_7132603
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         '3(C54 H76 B3 Cl N6 O Sn)'
_chemical_formula_sum            'C162 H228 B9 Cl3 N18 O3 Sn3'
_chemical_formula_weight         3035.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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                 106.314(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.8728(4)
_cell_length_b                   16.2163(2)
_cell_length_c                   33.9145(6)
_cell_measurement_reflns_used    49287
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      30.3910
_cell_measurement_theta_min      3.1530
_cell_volume                     16295.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.8941
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00 105.00   0.50   47.05    --   22.17  42.00-155.00  258
  2  ω    -63.00  52.00   0.50   47.05    --   22.17 -42.00  51.00  230
  3  ω    -23.00  30.00   0.50   47.05    --  -22.33 -99.00 -30.00  106
  4  ω    -23.00  30.00   0.50   47.05    --  -22.33 -99.00   0.00  106
  5  ω    -23.00  30.00   0.50   47.05    --  -22.33 -99.00-180.00  106
  6  ω   -117.00 -63.00   0.50   47.05    --  -22.33-178.00   0.00  108
  7  ω   -117.00 -63.00   0.50   47.05    --  -22.33-178.00 150.00  108
  8  ω     42.00  67.00   0.50   47.05    --   22.17 178.00  60.00   50
  9  ω    -69.00  62.00   0.50   47.05    --   22.17 -19.00 150.00  262
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0210237000
_diffrn_orient_matrix_UB_12      -0.0142057000
_diffrn_orient_matrix_UB_13      0.0019478000
_diffrn_orient_matrix_UB_21      -0.0111287000
_diffrn_orient_matrix_UB_22      0.0181413000
_diffrn_orient_matrix_UB_23      -0.0192165000
_diffrn_orient_matrix_UB_31      0.0026246000
_diffrn_orient_matrix_UB_32      -0.0371763000
_diffrn_orient_matrix_UB_33      -0.0101020000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            224156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.043
_diffrn_reflns_theta_min         3.156
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       plate
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1861
_refine_ls_number_reflns         46657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+7.1619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29845
_reflns_number_total             46657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05760g2.cif
_cod_data_source_block           cj1639
_cod_depositor_comments
'Adding full bibliography for 7132597--7132603.cif.'
_cod_database_code               7132603
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.944
_shelx_estimated_absorpt_t_min   0.888
_diffrn_oxdiff_ac3_digest_hkl    016db15c6d64a8291496cb092a22b0c01e5c24
_olex2_refinement_description
;
1. Others
 Sof(C37A)=Sof(H37A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C38A)=
 Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=
 Sof(H39B)=Sof(H39C)=FVAR(1)
2.a Ternary CH refined with riding coordinates:
 C160(H160), C79(H79), C49(H49), C91(H91), C136(H136), C82(H82), C106(H106),
 C157(H157), C94(H94), C25(H25), C133(H133), C28(H28), C67(H67), C70(H70),
 C16(H16), C148(H148), C52(H52), C40(H40), C13(H13), C121(H121), C145(H145),
 C37(H37), C103(H103), C124(H124), C37A(H37A)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B), C55(H55A,H55B), C56(H56A,H56B), C109(H10A,H10B),
 C110(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C129(H129), C114(H114), C21(H21), C57(H57), C131(H131), C58(H58), C155(H155),
 C113(H113), C10(H10), C75(H75), C130(H130), C6(H6), C11(H11), C153(H153),
 C87(H87), C9(H9), C154(H154), C4(H4), C111(H111), C63(H63), C89(H89), C88(H88),
  C45(H45), C22(H22), C5(H5), C118(H118), C142(H142), C112(H112), C23(H23),
 C3(H3), C143(H143), C141(H141), C60(H60), C101(H101), C65(H65), C99(H99),
 C46(H46), C76(H76), C64(H64), C33(H33), C35(H35), C77(H77), C34(H34),
 C100(H100), C47(H47), C59(H59), C119(H119), C117(H117)
2.d Idealised Me refined as rotating group:
 C161(H16A,H16B,H16C), C50(H50A,H50B,H50C), C80(H80A,H80B,H80C), C162(H16D,
 H16E,H16F), C51(H51A,H51B,H51C), C137(H13A,H13B,H13C), C69(H69A,H69B,H69C),
 C93(H93A,H93B,H93C), C83(H83A,H83B,H83C), C81(H81A,H81B,H81C), C92(H92A,H92B,
 H92C), C26(H26A,H26B,H26C), C96(H96A,H96B,H96C), C71(H71A,H71B,H71C),
 C107(H10C,H10D,H10E), C17(H17A,H17B,H17C), C138(H13D,H13E,H13F), C68(H68A,H68B,
 H68C), C159(H15D,H15E,H15F), C84(H84A,H84B,H84C), C95(H95A,H95B,H95C),
 C158(H15G,H15H,H15I), C135(H13G,H13H,H13I), C42(H42A,H42B,H42C), C72(H72A,H72B,
 H72C), C41(H41A,H41B,H41C), C123(H12A,H12B,H12C), C27(H27A,H27B,H27C),
 C149(H14D,H14E,H14F), C122(H12D,H12E,H12F), C134(H13J,H13K,H13L), C53(H53A,
 H53B,H53C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C),
 C108(H10F,H10G,H10H), C54(H54A,H54B,H54C), C150(H15J,H15K,H15L), C30(H30A,H30B,
 H30C), C146(H14G,H14H,H14I), C104(H10I,H10J,H10K), C147(H14J,H14K,H14L),
 C14(H14A,H14B,H14C), C125(H12G,H12H,H12I), C105(H10L,H10M,H10N), C38(H38A,H38B,
 H38C), C126(H12J,H12K,H12L), C39(H39A,H39B,H39C), C39A(H39D,H39E,H39F),
 C38A(H38D,H38E,H38F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.777
_oxdiff_exptl_absorpt_empirical_full_min 0.402
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Sn3 Sn 0.82913(2) 1.09685(2) 0.27633(2) 0.03175(5) Uani 1 1 d . . . . .
Sn1 Sn 0.51314(2) 1.11274(2) 0.61418(2) 0.03265(5) Uani 1 1 d . . . . .
Sn2 Sn 0.66811(2) 0.39212(2) 0.44920(2) 0.03451(5) Uani 1 1 d . . . . .
Cl3 Cl 0.88493(3) 1.06496(5) 0.24022(2) 0.04551(18) Uani 1 1 d . . . . .
Cl2 Cl 0.72567(3) 0.39428(4) 0.41254(2) 0.04503(18) Uani 1 1 d . . . . .
Cl1 Cl 0.56658(3) 1.08843(5) 0.57443(2) 0.04945(19) Uani 1 1 d . . . . .
O3 O 0.85289(5) 1.01382(9) 0.32064(5) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.69509(5) 0.48496(9) 0.48645(5) 0.0254(4) Uani 1 1 d . . . . .
O1 O 0.53704(5) 1.02282(9) 0.65447(5) 0.0253(4) Uani 1 1 d . . . . .
N9 N 0.64755(6) 0.66901(11) 0.46693(6) 0.0203(4) Uani 1 1 d . . . . .
N6 N 0.53524(6) 0.74945(11) 0.67724(6) 0.0238(4) Uani 1 1 d . . . . .
N5 N 0.48540(6) 0.84232(11) 0.63867(6) 0.0210(4) Uani 1 1 d . . . . .
N7 N 0.73107(6) 0.62100(11) 0.49035(6) 0.0206(4) Uani 1 1 d . . . . .
N10 N 0.69916(6) 0.76154(11) 0.50325(6) 0.0237(4) Uani 1 1 d . . . . .
N15 N 0.93733(6) 1.13862(11) 0.37475(6) 0.0215(4) Uani 1 1 d . . . . .
N11 N 0.78516(7) 0.34929(11) 0.52160(6) 0.0220(4) Uani 1 1 d . . . . .
N14 N 0.89038(6) 0.87941(11) 0.31908(6) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.56988(6) 0.88338(11) 0.65823(6) 0.0205(4) Uani 1 1 d . . . . .
N17 N 0.80835(6) 0.82465(11) 0.29304(6) 0.0210(4) Uani 1 1 d . . . . .
N8 N 0.77844(6) 0.50394(11) 0.49746(6) 0.0210(4) Uani 1 1 d . . . . .
N4 N 0.69414(6) 1.07849(11) 0.69177(6) 0.0217(4) Uani 1 1 d . . . . .
N18 N 0.85976(7) 0.73891(11) 0.33484(6) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.62002(6) 0.99679(11) 0.66638(6) 0.0200(4) Uani 1 1 d . . . . .
N13 N 0.93676(6) 0.99759(11) 0.33719(6) 0.0228(4) Uani 1 1 d . . . . .
N3 N 0.63033(6) 1.15164(11) 0.69039(6) 0.0227(4) Uani 1 1 d . . . . .
N12 N 0.84973(7) 0.41292(12) 0.51636(6) 0.0250(4) Uani 1 1 d . . . . .
N16 N 1.00466(7) 1.07043(12) 0.38693(7) 0.0280(5) Uani 1 1 d . . . . .
C43 C 0.46413(7) 0.90118(13) 0.60806(7) 0.0212(4) Uani 1 1 d . . . . .
C86 C 0.72149(9) 0.25153(14) 0.50210(7) 0.0266(5) Uani 1 1 d . . . . .
C73 C 0.62507(7) 0.60731(13) 0.43848(7) 0.0209(4) Uani 1 1 d . . . . .
C128 C 0.89377(8) 1.23830(14) 0.32454(7) 0.0243(5) Uani 1 1 d . . . . .
C132 C 0.86042(8) 1.17652(13) 0.37518(7) 0.0218(5) Uani 1 1 d . . . . .
C85 C 0.74243(8) 0.32079(13) 0.52495(7) 0.0218(5) Uani 1 1 d . . . . .
C151 C 0.78827(7) 0.88119(13) 0.26077(7) 0.0206(4) Uani 1 1 d . . . . .
C127 C 0.89605(7) 1.18284(13) 0.35727(7) 0.0199(4) Uani 1 1 d . . . . .
C129 C 0.85498(8) 1.28719(15) 0.31076(8) 0.0285(5) Uani 1 1 d . . . . .
H129 H 0.853041 1.325582 0.289179 0.034 Uiso 1 1 calc R U . . .
C156 C 0.75555(8) 0.93753(13) 0.26559(7) 0.0220(5) Uani 1 1 d . . . . .
C19 C 0.73029(7) 1.02486(13) 0.68922(7) 0.0202(4) Uani 1 1 d . . . . .
C44 C 0.43522(7) 0.96105(14) 0.61685(7) 0.0231(5) Uani 1 1 d . . . . .
C74 C 0.59364(8) 0.55532(14) 0.44861(7) 0.0248(5) Uani 1 1 d . . . . .
C20 C 0.74698(8) 0.96680(14) 0.72025(7) 0.0242(5) Uani 1 1 d . . . . .
C114 C 0.81767(8) 0.69962(15) 0.32248(8) 0.0310(6) Uani 1 1 d . . . . .
H114 H 0.811465 0.645732 0.330461 0.037 Uiso 1 1 calc R U . . .
C21 C 0.78413(8) 0.91963(14) 0.71845(8) 0.0265(5) Uani 1 1 d . . . . .
H21 H 0.796017 0.879659 0.739136 0.032 Uiso 1 1 calc R U . . .
C139 C 0.89883(8) 0.69907(14) 0.36066(8) 0.0267(5) Uani 1 1 d . . . . .
C78 C 0.63473(8) 0.60108(14) 0.40040(7) 0.0243(5) Uani 1 1 d . . . . .
C12 C 0.57287(8) 1.25783(15) 0.66380(8) 0.0294(5) Uani 1 1 d . . . . .
C57 C 0.65610(8) 0.79774(14) 0.49211(8) 0.0295(5) Uani 1 1 d . . . . .
H57 H 0.649492 0.852467 0.498581 0.035 Uiso 1 1 calc R U . . .
C2 C 0.64259(8) 0.92201(13) 0.65652(8) 0.0240(5) Uani 1 1 d . . . . .
H2A H 0.674646 0.920123 0.672894 0.029 Uiso 1 1 calc R U . . .
H2B H 0.640965 0.920290 0.626965 0.029 Uiso 1 1 calc R U . . .
C131 C 0.82226(8) 1.22552(15) 0.35976(8) 0.0272(5) Uani 1 1 d . . . . .
H131 H 0.797651 1.221025 0.371303 0.033 Uiso 1 1 calc R U . . .
C58 C 0.62577(8) 0.74323(14) 0.47097(8) 0.0264(5) Uani 1 1 d . . . . .
H58 H 0.594320 0.753266 0.460340 0.032 Uiso 1 1 calc R U . . .
C97 C 0.88646(8) 0.46618(14) 0.51616(7) 0.0236(5) Uani 1 1 d . . . . .
C24 C 0.74898(8) 1.03455(14) 0.65637(8) 0.0240(5) Uani 1 1 d . . . . .
C31 C 0.57287(8) 0.70041(14) 0.69961(8) 0.0266(5) Uani 1 1 d . . . . .
C155 C 0.73693(8) 0.99155(14) 0.23307(7) 0.0263(5) Uani 1 1 d . . . . .
H155 H 0.714473 1.029751 0.235448 0.032 Uiso 1 1 calc R U . . .
C113 C 0.78746(8) 0.74990(14) 0.29763(8) 0.0281(5) Uani 1 1 d . . . . .
H113 H 0.756669 0.736830 0.285082 0.034 Uiso 1 1 calc R U . . .
C90 C 0.72316(8) 0.35984(14) 0.55322(7) 0.0249(5) Uani 1 1 d . . . . .
C61 C 0.73886(8) 0.81038(14) 0.51961(8) 0.0253(5) Uani 1 1 d . . . . .
C7 C 0.58787(8) 1.18865(14) 0.68896(7) 0.0241(5) Uani 1 1 d . . . . .
C152 C 0.80191(8) 0.87886(14) 0.22447(7) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.50828(9) 1.26641(17) 0.69072(9) 0.0395(7) Uani 1 1 d . . . . .
H10 H 0.480769 1.292208 0.691085 0.047 Uiso 1 1 calc R U . . .
C75 C 0.57160(9) 0.49635(16) 0.41965(8) 0.0326(6) Uani 1 1 d . . . . .
H75 H 0.549570 0.461382 0.425619 0.039 Uiso 1 1 calc R U . . .
C130 C 0.81958(8) 1.28061(15) 0.32793(8) 0.0289(5) Uani 1 1 d . . . . .
H130 H 0.793422 1.313788 0.317964 0.035 Uiso 1 1 calc R U . . .
C160 C 0.73993(8) 0.93948(14) 0.30409(7) 0.0252(5) Uani 1 1 d . . . . .
H160 H 0.764240 0.914485 0.326907 0.030 Uiso 1 1 calc R U . . .
C6 C 0.49105(8) 0.71936(15) 0.66967(8) 0.0288(5) Uani 1 1 d . . . . .
H6 H 0.483094 0.668193 0.679380 0.035 Uiso 1 1 calc R U . . .
C11 C 0.53258(9) 1.29620(16) 0.66546(9) 0.0371(6) Uani 1 1 d . . . . .
H11 H 0.521997 1.343329 0.648916 0.044 Uiso 1 1 calc R U . . .
C153 C 0.78287(8) 0.93473(14) 0.19347(7) 0.0269(5) Uani 1 1 d . . . . .
H153 H 0.792195 0.934662 0.169054 0.032 Uiso 1 1 calc R U . . .
C87 C 0.68096(9) 0.22318(15) 0.50816(8) 0.0316(6) Uani 1 1 d . . . . .
H87 H 0.666438 0.176568 0.493187 0.038 Uiso 1 1 calc R U . . .
C144 C 0.91234(8) 0.71747(14) 0.40272(8) 0.0277(5) Uani 1 1 d . . . . .
C8 C 0.56386(9) 1.15956(15) 0.71593(8) 0.0297(5) Uani 1 1 d . . . . .
C62 C 0.76138(8) 0.80634(14) 0.56148(8) 0.0274(5) Uani 1 1 d . . . . .
C102 C 0.90234(8) 0.46992(14) 0.48141(7) 0.0238(5) Uani 1 1 d . . . . .
C79 C 0.58296(8) 0.56163(15) 0.48948(8) 0.0279(5) Uani 1 1 d . . . . .
H79 H 0.605036 0.600862 0.507200 0.034 Uiso 1 1 calc R U . . .
C66 C 0.75531(8) 0.85784(14) 0.49213(8) 0.0269(5) Uani 1 1 d . . . . .
C9 C 0.52388(9) 1.19879(17) 0.71566(9) 0.0363(6) Uani 1 1 d . . . . .
H9 H 0.506776 1.178851 0.732975 0.044 Uiso 1 1 calc R U . . .
C154 C 0.75051(8) 0.99054(15) 0.19754(7) 0.0277(5) Uani 1 1 d . . . . .
H154 H 0.737629 1.028131 0.175950 0.033 Uiso 1 1 calc R U . . .
C1 C 0.61626(8) 0.85150(14) 0.66786(8) 0.0257(5) Uani 1 1 d . . . . .
H1A H 0.617773 0.801733 0.651384 0.031 Uiso 1 1 calc R U . . .
H1B H 0.627921 0.837726 0.697389 0.031 Uiso 1 1 calc R U . . .
C4 C 0.70603(8) 1.15780(14) 0.70697(8) 0.0303(6) Uani 1 1 d . . . . .
H4 H 0.736010 1.178287 0.716336 0.036 Uiso 1 1 calc R U . . .
C111 C 0.97059(8) 1.18000(15) 0.40529(8) 0.0297(5) Uani 1 1 d . . . . .
H111 H 0.965778 1.228784 0.418990 0.036 Uiso 1 1 calc R U . . .
C48 C 0.47217(9) 0.89704(15) 0.56935(8) 0.0283(5) Uani 1 1 d . . . . .
C115 C 1.04331(8) 1.02117(14) 0.38724(8) 0.0272(5) Uani 1 1 d . . . . .
C63 C 0.80134(9) 0.85130(16) 0.57559(8) 0.0330(6) Uani 1 1 d . . . . .
H63 H 0.817557 0.848879 0.603875 0.040 Uiso 1 1 calc R U . . .
C89 C 0.68288(9) 0.32913(15) 0.55770(8) 0.0299(5) Uani 1 1 d . . . . .
H89 H 0.669497 0.355108 0.576500 0.036 Uiso 1 1 calc R U . . .
C49 C 0.42556(8) 0.96434(15) 0.65834(8) 0.0276(5) Uani 1 1 d . . . . .
H49 H 0.449368 0.931525 0.678237 0.033 Uiso 1 1 calc R U . . .
C91 C 0.74274(10) 0.20256(15) 0.47376(8) 0.0312(6) Uani 1 1 d . . . . .
H91 H 0.767304 0.236713 0.468105 0.037 Uiso 1 1 calc R U . . .
C88 C 0.66163(9) 0.26163(16) 0.53550(8) 0.0319(6) Uani 1 1 d . . . . .
H88 H 0.633991 0.241859 0.539014 0.038 Uiso 1 1 calc R U . . .
C55 C 0.77829(8) 0.64904(14) 0.50194(8) 0.0279(5) Uani 1 1 d . . . . .
H55A H 0.789345 0.659904 0.531822 0.034 Uiso 1 1 calc R U . . .
H55B H 0.781673 0.699765 0.486830 0.034 Uiso 1 1 calc R U . . .
C32 C 0.58690(9) 0.70393(15) 0.74233(8) 0.0326(6) Uani 1 1 d . . . . .
C45 C 0.41507(8) 1.01777(15) 0.58599(8) 0.0301(5) Uani 1 1 d . . . . .
H45 H 0.394954 1.058041 0.591094 0.036 Uiso 1 1 calc R U . . .
C56 C 0.80327(8) 0.57786(14) 0.48985(8) 0.0270(5) Uani 1 1 d . . . . .
H56A H 0.802568 0.581609 0.460545 0.032 Uiso 1 1 calc R U . . .
H56B H 0.835086 0.576544 0.506873 0.032 Uiso 1 1 calc R U . . .
C22 C 0.80389(8) 0.93035(14) 0.68688(8) 0.0288(5) Uani 1 1 d . . . . .
H22 H 0.829641 0.898720 0.686414 0.035 Uiso 1 1 calc R U . . .
C136 C 0.86360(8) 1.12328(14) 0.41287(7) 0.0260(5) Uani 1 1 d . . . . .
H136 H 0.892827 1.092522 0.419378 0.031 Uiso 1 1 calc R U . . .
C82 C 0.66557(9) 0.66199(15) 0.38754(8) 0.0287(5) Uani 1 1 d . . . . .
H82 H 0.683443 0.691441 0.412785 0.034 Uiso 1 1 calc R U . . .
C161 C 0.69701(9) 0.88824(15) 0.29880(8) 0.0316(6) Uani 1 1 d . . . . .
H16A H 0.672698 0.911222 0.276363 0.047 Uiso 1 1 calc R U . . .
H16B H 0.688073 0.889597 0.324332 0.047 Uiso 1 1 calc R U . . .
H16C H 0.702781 0.831106 0.292325 0.047 Uiso 1 1 calc R U . . .
C5 C 0.46186(8) 0.77310(14) 0.64686(8) 0.0278(5) Uani 1 1 d . . . . .
H5 H 0.430072 0.765774 0.637575 0.033 Uiso 1 1 calc R U . . .
C106 C 0.88009(9) 0.42263(15) 0.44216(8) 0.0279(5) Uani 1 1 d . . . . .
H106 H 0.859507 0.380460 0.448711 0.033 Uiso 1 1 calc R U . . .
C118 C 1.11636(9) 0.92407(17) 0.38659(10) 0.0389(7) Uani 1 1 d . . . . .
H118 H 1.141603 0.890736 0.386403 0.047 Uiso 1 1 calc R U . . .
C157 C 0.83440(9) 0.81310(15) 0.21741(8) 0.0289(5) Uani 1 1 d . . . . .
H157 H 0.849997 0.787518 0.244506 0.035 Uiso 1 1 calc R U . . .
C140 C 0.92394(9) 0.64575(15) 0.34285(8) 0.0314(6) Uani 1 1 d . . . . .
C94 C 0.74767(9) 0.42990(14) 0.58029(7) 0.0273(5) Uani 1 1 d . . . . .
H94 H 0.764514 0.461543 0.564008 0.033 Uiso 1 1 calc R U . . .
C142 C 0.97944(9) 0.63548(16) 0.40904(9) 0.0362(6) Uani 1 1 d . . . . .
H142 H 1.007710 0.615525 0.425409 0.043 Uiso 1 1 calc R U . . .
C112 C 1.01001(9) 1.14036(15) 0.41214(8) 0.0323(6) Uani 1 1 d . . . . .
H112 H 1.037472 1.157080 0.431201 0.039 Uiso 1 1 calc R U . . .
C25 C 0.72497(9) 0.95471(16) 0.75472(8) 0.0309(5) Uani 1 1 d . . . . .
H25 H 0.692581 0.971050 0.743717 0.037 Uiso 1 1 calc R U . . .
C50 C 0.42660(10) 1.05220(16) 0.67526(9) 0.0392(6) Uani 1 1 d . . . . .
H50A H 0.401511 1.084039 0.657768 0.059 Uiso 1 1 calc R U . . .
H50B H 0.455243 1.078581 0.675525 0.059 Uiso 1 1 calc R U . . .
H50C H 0.423723 1.050141 0.703289 0.059 Uiso 1 1 calc R U . . .
C23 C 0.78642(8) 0.98653(14) 0.65623(8) 0.0280(5) Uani 1 1 d . . . . .
H23 H 0.800070 0.992783 0.634550 0.034 Uiso 1 1 calc R U . . .
C98 C 0.90699(9) 0.51235(16) 0.55171(8) 0.0320(6) Uani 1 1 d . . . . .
C3 C 0.66899(9) 1.20036(15) 0.70636(9) 0.0318(6) Uani 1 1 d . . . . .
H3 H 0.668693 1.255739 0.715418 0.038 Uiso 1 1 calc R U . . .
C143 C 0.95343(9) 0.68600(16) 0.42634(9) 0.0336(6) Uani 1 1 d . . . . .
H143 H 0.963802 0.699335 0.454720 0.040 Uiso 1 1 calc R U . . .
C141 C 0.96434(9) 0.61431(16) 0.36824(10) 0.0375(6) Uani 1 1 d . . . . .
H141 H 0.981717 0.577514 0.357053 0.045 Uiso 1 1 calc R U . . .
C60 C 0.82254(9) 0.29610(15) 0.53541(8) 0.0282(5) Uani 1 1 d . . . . .
H60 H 0.821256 0.241702 0.545415 0.034 Uiso 1 1 calc R U . . .
C133 C 0.93279(9) 1.24979(16) 0.30587(9) 0.0336(6) Uani 1 1 d . . . . .
H133 H 0.949053 1.196011 0.307510 0.040 Uiso 1 1 calc R U . . .
C101 C 0.93916(9) 0.52053(15) 0.48307(8) 0.0313(6) Uani 1 1 d . . . . .
H101 H 0.950291 0.524534 0.459718 0.038 Uiso 1 1 calc R U . . .
C36 C 0.59480(9) 0.64942(14) 0.67731(8) 0.0307(6) Uani 1 1 d . . . . .
C80 C 0.58781(9) 0.47846(16) 0.51194(8) 0.0335(6) Uani 1 1 d . . . . .
H80A H 0.582731 0.486125 0.538955 0.050 Uiso 1 1 calc R U . . .
H80B H 0.618253 0.456634 0.515409 0.050 Uiso 1 1 calc R U . . .
H80C H 0.565529 0.439519 0.495773 0.050 Uiso 1 1 calc R U . . .
C162 C 0.73120(9) 1.02677(15) 0.31708(8) 0.0331(6) Uani 1 1 d . . . . .
H16D H 0.758191 1.060646 0.319914 0.050 Uiso 1 1 calc R U . . .
H16E H 0.724052 1.024642 0.343444 0.050 Uiso 1 1 calc R U . . .
H16F H 0.705751 1.050989 0.296193 0.050 Uiso 1 1 calc R U . . .
C116 C 1.05880(8) 0.96245(15) 0.41848(8) 0.0296(5) Uani 1 1 d . . . . .
C65 C 0.79504(9) 0.90224(14) 0.50800(8) 0.0309(6) Uani 1 1 d . . . . .
H65 H 0.806687 0.935142 0.490157 0.037 Uiso 1 1 calc R U . . .
C109 C 0.93784(8) 0.85318(15) 0.32827(9) 0.0314(6) Uani 1 1 d . . . . .
H10A H 0.941660 0.811676 0.308099 0.038 Uiso 1 1 calc R U . . .
H10B H 0.948338 0.829195 0.356182 0.038 Uiso 1 1 calc R U . . .
C99 C 0.94387(9) 0.56149(16) 0.55163(9) 0.0366(6) Uani 1 1 d . . . . .
H99 H 0.958165 0.593034 0.575310 0.044 Uiso 1 1 calc R U . . .
C46 C 0.42394(9) 1.01620(17) 0.54829(8) 0.0349(6) Uani 1 1 d . . . . .
H46 H 0.410739 1.056302 0.528064 0.042 Uiso 1 1 calc R U . . .
C76 C 0.58149(9) 0.48845(16) 0.38256(8) 0.0360(6) Uani 1 1 d . . . . .
H76 H 0.566727 0.447411 0.363508 0.043 Uiso 1 1 calc R U . . .
C28 C 0.72816(9) 1.09241(16) 0.62088(8) 0.0313(6) Uani 1 1 d . . . . .
H28 H 0.704019 1.125039 0.628163 0.038 Uiso 1 1 calc R U . . .
C64 C 0.81775(9) 0.89900(16) 0.54946(9) 0.0353(6) Uani 1 1 d . . . . .
H64 H 0.844721 0.929799 0.559888 0.042 Uiso 1 1 calc R U . . .
C33 C 0.62415(10) 0.65633(17) 0.76313(9) 0.0414(7) Uani 1 1 d . . . . .
H33 H 0.634424 0.658217 0.792273 0.050 Uiso 1 1 calc R U . . .
C67 C 0.74267(9) 0.75393(16) 0.59046(8) 0.0326(6) Uani 1 1 d . . . . .
H67 H 0.726184 0.706207 0.574356 0.039 Uiso 1 1 calc R U . . .
C35 C 0.63150(9) 0.60352(16) 0.69972(10) 0.0398(7) Uani 1 1 d . . . . .
H35 H 0.646928 0.568933 0.685513 0.048 Uiso 1 1 calc R U . . .
C51 C 0.37978(9) 0.92480(17) 0.65571(9) 0.0364(6) Uani 1 1 d . . . . .
H51A H 0.374614 0.925262 0.682927 0.055 Uiso 1 1 calc R U . . .
H51B H 0.379599 0.867770 0.646096 0.055 Uiso 1 1 calc R U . . .
H51C H 0.355821 0.956057 0.636405 0.055 Uiso 1 1 calc R U . . .
C77 C 0.61276(9) 0.53998(16) 0.37304(8) 0.0329(6) Uani 1 1 d . . . . .
H77 H 0.619408 0.533727 0.347497 0.039 Uiso 1 1 calc R U . . .
C70 C 0.73199(9) 0.85875(15) 0.44614(8) 0.0298(5) Uani 1 1 d . . . . .
H70 H 0.706388 0.818652 0.440893 0.036 Uiso 1 1 calc R U . . .
C16 C 0.59906(9) 1.29591(16) 0.63648(9) 0.0363(6) Uani 1 1 d . . . . .
H16 H 0.622999 1.256007 0.634359 0.044 Uiso 1 1 calc R U . . .
C137 C 0.82553(9) 1.06039(16) 0.40610(8) 0.0333(6) Uani 1 1 d . . . . .
H13A H 0.829547 1.027078 0.430982 0.050 Uiso 1 1 calc R U . . .
H13B H 0.826056 1.024427 0.383018 0.050 Uiso 1 1 calc R U . . .
H13C H 0.796494 1.089219 0.399950 0.050 Uiso 1 1 calc R U . . .
C148 C 0.88334(9) 0.77084(16) 0.42241(8) 0.0324(6) Uani 1 1 d . . . . .
H148 H 0.851870 0.770205 0.403711 0.039 Uiso 1 1 calc R U . . .
C34 C 0.64607(10) 0.60683(17) 0.74190(10) 0.0443(7) Uani 1 1 d . . . . .
H34 H 0.671310 0.574889 0.756423 0.053 Uiso 1 1 calc R U . . .
C69 C 0.70870(10) 0.80419(18) 0.60574(10) 0.0423(7) Uani 1 1 d . . . . .
H69A H 0.723422 0.853927 0.619704 0.063 Uiso 1 1 calc R U . . .
H69B H 0.697597 0.770886 0.624974 0.063 Uiso 1 1 calc R U . . .
H69C H 0.683311 0.819975 0.582335 0.063 Uiso 1 1 calc R U . . .
C100 C 0.95984(9) 0.56505(16) 0.51792(9) 0.0368(6) Uani 1 1 d . . . . .
H100 H 0.985326 0.598372 0.518518 0.044 Uiso 1 1 calc R U . . .
C120 C 1.06396(9) 1.03109(16) 0.35560(9) 0.0347(6) Uani 1 1 d . . . . .
C47 C 0.45201(9) 0.95630(17) 0.53997(8) 0.0351(6) Uani 1 1 d . . . . .
H47 H 0.457692 0.955386 0.513854 0.042 Uiso 1 1 calc R U . . .
C59 C 0.85978(9) 0.33334(15) 0.53235(8) 0.0303(6) Uani 1 1 d . . . . .
H59 H 0.889044 0.309414 0.539930 0.036 Uiso 1 1 calc R U . . .
C93 C 0.76383(10) 0.12267(15) 0.49535(9) 0.0381(7) Uani 1 1 d . . . . .
H93A H 0.739975 0.086984 0.499708 0.057 Uiso 1 1 calc R U . . .
H93B H 0.785161 0.136244 0.521910 0.057 Uiso 1 1 calc R U . . .
H93C H 0.779780 0.093927 0.478165 0.057 Uiso 1 1 calc R U . . .
B6 B 0.69512(8) 0.67848(15) 0.48744(8) 0.0193(5) Uani 1 1 d . . . . .
B2 B 0.53290(9) 0.82963(15) 0.65809(8) 0.0208(5) Uani 1 1 d . . . . .
C52 C 0.49918(9) 0.82737(17) 0.55777(8) 0.0357(6) Uani 1 1 d . . . . .
H52 H 0.516153 0.798794 0.583620 0.043 Uiso 1 1 calc R U . . .
C40 C 0.57933(9) 0.64527(16) 0.63083(9) 0.0361(6) Uani 1 1 d . . . . .
H40 H 0.566015 0.700195 0.620766 0.043 Uiso 1 1 calc R U . . .
B7 B 0.89050(9) 0.96784(15) 0.32499(8) 0.0198(5) Uani 1 1 d . . . . .
C110 C 0.96350(8) 0.93060(15) 0.32532(9) 0.0339(6) Uani 1 1 d . . . . .
H11A H 0.994380 0.928429 0.344325 0.041 Uiso 1 1 calc R U . . .
H11B H 0.965563 0.938847 0.296983 0.041 Uiso 1 1 calc R U . . .
C83 C 0.69873(10) 0.62107(17) 0.36802(9) 0.0401(7) Uani 1 1 d . . . . .
H83A H 0.682164 0.595142 0.342061 0.060 Uiso 1 1 calc R U . . .
H83B H 0.715993 0.579006 0.386678 0.060 Uiso 1 1 calc R U . . .
H83C H 0.719433 0.662673 0.362715 0.060 Uiso 1 1 calc R U . . .
C119 C 1.10062(9) 0.98142(18) 0.35596(10) 0.0410(7) Uani 1 1 d . . . . .
H119 H 1.115078 0.987032 0.334803 0.049 Uiso 1 1 calc R U . . .
B8 B 0.85537(9) 0.82000(15) 0.31621(8) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.58231(10) 1.08893(18) 0.74558(8) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.596714 1.048592 0.730853 0.046 Uiso 1 1 calc R U . . .
B4 B 0.73205(9) 0.53167(15) 0.49053(8) 0.0204(5) Uani 1 1 d . . . . .
C81 C 0.53550(10) 0.59654(18) 0.48390(10) 0.0413(7) Uani 1 1 d . . . . .
H81A H 0.513114 0.558431 0.467203 0.062 Uiso 1 1 calc R U . . .
H81B H 0.532919 0.650128 0.470070 0.062 Uiso 1 1 calc R U . . .
H81C H 0.530121 0.603389 0.510842 0.062 Uiso 1 1 calc R U . . .
C92 C 0.70894(10) 0.18037(16) 0.43264(8) 0.0386(7) Uani 1 1 d . . . . .
H92A H 0.724764 0.152723 0.415029 0.058 Uiso 1 1 calc R U . . .
H92B H 0.694586 0.230764 0.419104 0.058 Uiso 1 1 calc R U . . .
H92C H 0.685823 0.143438 0.437467 0.058 Uiso 1 1 calc R U . . .
C26 C 0.72573(10) 0.86577(17) 0.76919(9) 0.0397(7) Uani 1 1 d . . . . .
H26A H 0.756536 0.850811 0.784789 0.060 Uiso 1 1 calc R U . . .
H26B H 0.715568 0.829298 0.745334 0.060 Uiso 1 1 calc R U . . .
H26C H 0.705579 0.859912 0.786782 0.060 Uiso 1 1 calc R U . . .
C96 C 0.78264(10) 0.39413(17) 0.61775(8) 0.0388(6) Uani 1 1 d . . . . .
H96A H 0.800406 0.439070 0.633795 0.058 Uiso 1 1 calc R U . . .
H96B H 0.802712 0.356568 0.608570 0.058 Uiso 1 1 calc R U . . .
H96C H 0.767173 0.363880 0.634844 0.058 Uiso 1 1 calc R U . . .
C71 C 0.76283(10) 0.83138(18) 0.42062(9) 0.0437(7) Uani 1 1 d . . . . .
H71A H 0.787993 0.870254 0.424565 0.066 Uiso 1 1 calc R U . . .
H71B H 0.745744 0.830059 0.391517 0.066 Uiso 1 1 calc R U . . .
H71C H 0.774621 0.776189 0.429342 0.066 Uiso 1 1 calc R U . . .
C107 C 0.91447(10) 0.37791(17) 0.42569(10) 0.0417(7) Uani 1 1 d . . . . .
H10C H 0.932988 0.418303 0.416276 0.063 Uiso 1 1 calc R U . . .
H10D H 0.898793 0.342598 0.402650 0.063 Uiso 1 1 calc R U . . .
H10E H 0.933857 0.343925 0.447503 0.063 Uiso 1 1 calc R U . . .
C121 C 1.03603(10) 0.95041(18) 0.45209(9) 0.0420(7) Uani 1 1 d . . . . .
H121 H 1.005314 0.975707 0.442502 0.050 Uiso 1 1 calc R U . . .
C117 C 1.09588(9) 0.91465(16) 0.41736(9) 0.0366(6) Uani 1 1 d . . . . .
H117 H 1.107212 0.874832 0.438257 0.044 Uiso 1 1 calc R U . . .
B1 B 0.57280(9) 0.97235(15) 0.65892(8) 0.0194(5) Uani 1 1 d . . . . .
C17 C 0.56935(10) 1.31406(18) 0.59308(9) 0.0433(7) Uani 1 1 d . . . . .
H17A H 0.553761 1.263534 0.580992 0.065 Uiso 1 1 calc R U . . .
H17B H 0.588197 1.334004 0.576154 0.065 Uiso 1 1 calc R U . . .
H17C H 0.547049 1.356291 0.594279 0.065 Uiso 1 1 calc R U . . .
C138 C 0.86420(10) 1.17892(16) 0.44967(8) 0.0365(6) Uani 1 1 d . . . . .
H13D H 0.837085 1.213506 0.442972 0.055 Uiso 1 1 calc R U . . .
H13E H 0.891085 1.214101 0.455890 0.055 Uiso 1 1 calc R U . . .
H13F H 0.864832 1.144642 0.473622 0.055 Uiso 1 1 calc R U . . .
C68 C 0.77903(11) 0.71945(18) 0.62698(9) 0.0429(7) Uani 1 1 d . . . . .
H68A H 0.801692 0.690097 0.617091 0.064 Uiso 1 1 calc R U . . .
H68B H 0.765258 0.681259 0.642351 0.064 Uiso 1 1 calc R U . . .
H68C H 0.793506 0.764821 0.644979 0.064 Uiso 1 1 calc R U . . .
C145 C 0.90823(10) 0.62095(17) 0.29783(9) 0.0398(7) Uani 1 1 d . . . . .
H145 H 0.881959 0.656709 0.284018 0.048 Uiso 1 1 calc R U . . .
C159 C 0.87022(10) 0.84723(18) 0.19882(11) 0.0465(8) Uani 1 1 d . . . . .
H15D H 0.891405 0.803248 0.197153 0.070 Uiso 1 1 calc R U . . .
H15E H 0.886592 0.891990 0.216133 0.070 Uiso 1 1 calc R U . . .
H15F H 0.855718 0.868427 0.171196 0.070 Uiso 1 1 calc R U . . .
C84 C 0.63699(11) 0.72596(18) 0.35874(11) 0.0498(8) Uani 1 1 d . . . . .
H84A H 0.656791 0.765845 0.350688 0.075 Uiso 1 1 calc R U . . .
H84B H 0.617702 0.754750 0.372820 0.075 Uiso 1 1 calc R U . . .
H84C H 0.618095 0.698399 0.334184 0.075 Uiso 1 1 calc R U . . .
C95 C 0.71613(10) 0.49060(16) 0.59310(9) 0.0375(6) Uani 1 1 d . . . . .
H95A H 0.701874 0.463258 0.612016 0.056 Uiso 1 1 calc R U . . .
H95B H 0.692796 0.509198 0.568692 0.056 Uiso 1 1 calc R U . . .
H95C H 0.733542 0.538202 0.606807 0.056 Uiso 1 1 calc R U . . .
C158 C 0.80711(11) 0.74579(17) 0.18936(11) 0.0490(8) Uani 1 1 d . . . . .
H15G H 0.789934 0.770416 0.163268 0.074 Uiso 1 1 calc R U . . .
H15H H 0.786255 0.720035 0.202775 0.074 Uiso 1 1 calc R U . . .
H15I H 0.827725 0.703924 0.184145 0.074 Uiso 1 1 calc R U . . .
C135 C 0.91738(10) 1.27665(18) 0.26078(9) 0.0426(7) Uani 1 1 d . . . . .
H13G H 0.892650 1.240997 0.245641 0.064 Uiso 1 1 calc R U . . .
H13H H 0.942687 1.272178 0.248778 0.064 Uiso 1 1 calc R U . . .
H13I H 0.906925 1.333947 0.259079 0.064 Uiso 1 1 calc R U . . .
C42 C 0.61681(11) 0.6289(2) 0.61085(11) 0.0493(8) Uani 1 1 d . . . . .
H42A H 0.626001 0.570957 0.614821 0.074 Uiso 1 1 calc R U . . .
H42B H 0.642709 0.664361 0.623446 0.074 Uiso 1 1 calc R U . . .
H42C H 0.605895 0.640867 0.581383 0.074 Uiso 1 1 calc R U . . .
C72 C 0.71205(10) 0.94311(16) 0.43116(9) 0.0407(7) Uani 1 1 d . . . . .
H72A H 0.693559 0.962345 0.448557 0.061 Uiso 1 1 calc R U . . .
H72B H 0.693249 0.938632 0.402674 0.061 Uiso 1 1 calc R U . . .
H72C H 0.736537 0.982473 0.432636 0.061 Uiso 1 1 calc R U . . .
C37 C 0.5606(11) 0.7553(17) 0.7617(11) 0.039(6) Uani 0.266(16) 1 d . . P A 1
H37 H 0.529300 0.759035 0.742677 0.046 Uiso 0.266(16) 1 calc R U P A 1
B9 B 0.95762(9) 1.06456(16) 0.36301(8) 0.0235(5) Uani 1 1 d . . . . .
C103 C 0.88813(11) 0.5132(2) 0.58844(9) 0.0499(8) Uani 1 1 d . . . . .
H103 H 0.857447 0.487526 0.579823 0.060 Uiso 1 1 calc R U . . .
C41 C 0.54201(11) 0.5811(2) 0.61608(11) 0.0518(8) Uani 1 1 d . . . . .
H41A H 0.532779 0.579310 0.585984 0.078 Uiso 1 1 calc R U . . .
H41B H 0.516053 0.596116 0.625849 0.078 Uiso 1 1 calc R U . . .
H41C H 0.553276 0.526813 0.626944 0.078 Uiso 1 1 calc R U . . .
C123 C 1.02987(11) 0.8592(2) 0.46088(10) 0.0517(8) Uani 1 1 d . . . . .
H12A H 1.059512 0.833278 0.471622 0.078 Uiso 1 1 calc R U . . .
H12B H 1.013275 0.831593 0.435423 0.078 Uiso 1 1 calc R U . . .
H12C H 1.012870 0.854502 0.481216 0.078 Uiso 1 1 calc R U . . .
C27 C 0.74610(12) 1.01211(19) 0.79057(9) 0.0490(8) Uani 1 1 d . . . . .
H27A H 0.729224 1.008319 0.811047 0.074 Uiso 1 1 calc R U . . .
H27B H 0.745103 1.068964 0.780563 0.074 Uiso 1 1 calc R U . . .
H27C H 0.777538 0.995940 0.803156 0.074 Uiso 1 1 calc R U . . .
B3 B 0.64522(9) 1.07038(15) 0.68065(8) 0.0196(5) Uani 1 1 d . . . . .
C149 C 0.88162(12) 0.7369(2) 0.46388(10) 0.0506(8) Uani 1 1 d . . . . .
H14D H 0.871675 0.679270 0.460685 0.076 Uiso 1 1 calc R U . . .
H14E H 0.860346 0.769497 0.474142 0.076 Uiso 1 1 calc R U . . .
H14F H 0.911718 0.740097 0.483448 0.076 Uiso 1 1 calc R U . . .
C122 C 1.06170(13) 0.9951(2) 0.49132(10) 0.0585(10) Uani 1 1 d . . . . .
H12D H 1.046912 0.984784 0.512917 0.088 Uiso 1 1 calc R U . . .
H12E H 1.061833 1.054488 0.485976 0.088 Uiso 1 1 calc R U . . .
H12F H 1.092819 0.974760 0.500261 0.088 Uiso 1 1 calc R U . . .
C134 C 0.96642(10) 1.3148(2) 0.33023(11) 0.0525(8) Uani 1 1 d . . . . .
H13J H 0.950483 1.366811 0.330925 0.079 Uiso 1 1 calc R U . . .
H13K H 0.990346 1.323699 0.316854 0.079 Uiso 1 1 calc R U . . .
H13L H 0.979753 1.295123 0.358353 0.079 Uiso 1 1 calc R U . . .
C53 C 0.53329(11) 0.8570(2) 0.53597(11) 0.0545(9) Uani 1 1 d . . . . .
H53A H 0.551411 0.810193 0.531485 0.082 Uiso 1 1 calc R U . . .
H53B H 0.553103 0.898467 0.552962 0.082 Uiso 1 1 calc R U . . .
H53C H 0.517269 0.881418 0.509447 0.082 Uiso 1 1 calc R U . . .
B5 B 0.80179(9) 0.42723(15) 0.50951(8) 0.0218(5) Uani 1 1 d . . . . .
C18 C 0.62228(11) 1.37584(17) 0.65584(11) 0.0519(9) Uani 1 1 d . . . . .
H18A H 0.599673 1.413690 0.660893 0.078 Uiso 1 1 calc R U . . .
H18B H 0.637245 1.401797 0.637082 0.078 Uiso 1 1 calc R U . . .
H18C H 0.644735 1.363024 0.681894 0.078 Uiso 1 1 calc R U . . .
C15 C 0.61909(13) 1.1204(2) 0.78271(9) 0.0596(10) Uani 1 1 d . . . . .
H15A H 0.642096 1.149764 0.773311 0.089 Uiso 1 1 calc R U . . .
H15B H 0.633020 1.073597 0.799929 0.089 Uiso 1 1 calc R U . . .
H15C H 0.605752 1.157931 0.798705 0.089 Uiso 1 1 calc R U . . .
C29 C 0.70624(13) 1.0426(2) 0.58229(10) 0.0604(10) Uani 1 1 d . . . . .
H29A H 0.692147 1.080258 0.559724 0.091 Uiso 1 1 calc R U . . .
H29B H 0.683206 1.006084 0.587566 0.091 Uiso 1 1 calc R U . . .
H29C H 0.729280 1.009545 0.574781 0.091 Uiso 1 1 calc R U . . .
C108 C 0.85187(13) 0.4792(2) 0.40891(10) 0.0606(10) Uani 1 1 d . . . . .
H10F H 0.827311 0.503158 0.418238 0.091 Uiso 1 1 calc R U . . .
H10G H 0.839166 0.447373 0.383748 0.091 Uiso 1 1 calc R U . . .
H10H H 0.870962 0.523448 0.403359 0.091 Uiso 1 1 calc R U . . .
C54 C 0.46675(13) 0.7649(2) 0.53096(12) 0.0608(10) Uani 1 1 d . . . . .
H54A H 0.449030 0.791962 0.505748 0.091 Uiso 1 1 calc R U . . .
H54B H 0.446397 0.743384 0.546085 0.091 Uiso 1 1 calc R U . . .
H54C H 0.484054 0.719342 0.523901 0.091 Uiso 1 1 calc R U . . .
C150 C 0.89913(11) 0.85997(16) 0.42700(9) 0.0432(7) Uani 1 1 d . . . . .
H15J H 0.930445 0.862371 0.444246 0.065 Uiso 1 1 calc R U . . .
H15K H 0.879875 0.892048 0.439875 0.065 Uiso 1 1 calc R U . . .
H15L H 0.897264 0.882985 0.399857 0.065 Uiso 1 1 calc R U . . .
C30 C 0.76233(11) 1.15257(19) 0.61261(11) 0.0549(9) Uani 1 1 d . . . . .
H30A H 0.785096 1.122129 0.603342 0.082 Uiso 1 1 calc R U . . .
H30B H 0.777044 1.182662 0.637881 0.082 Uiso 1 1 calc R U . . .
H30C H 0.746888 1.191715 0.591263 0.082 Uiso 1 1 calc R U . . .
C146 C 0.94423(13) 0.6323(2) 0.27535(11) 0.0646(10) Uani 1 1 d . . . . .
H14G H 0.969385 0.594480 0.286852 0.097 Uiso 1 1 calc R U . . .
H14H H 0.955224 0.689238 0.278679 0.097 Uiso 1 1 calc R U . . .
H14I H 0.931202 0.620306 0.246083 0.097 Uiso 1 1 calc R U . . .
C124 C 1.04593(11) 1.0927(2) 0.32035(12) 0.0566(10) Uani 1 1 d . . . . .
H124 H 1.013220 1.102213 0.317630 0.068 Uiso 1 1 calc R U . . .
C104 C 0.91674(15) 0.4636(2) 0.62349(11) 0.0712(12) Uani 1 1 d . . . . .
H10I H 0.946227 0.490216 0.634055 0.107 Uiso 1 1 calc R U . . .
H10J H 0.920869 0.407911 0.613894 0.107 Uiso 1 1 calc R U . . .
H10K H 0.901820 0.460224 0.645410 0.107 Uiso 1 1 calc R U . . .
C147 C 0.89187(12) 0.5317(2) 0.29408(12) 0.0638(10) Uani 1 1 d . . . . .
H14J H 0.878327 0.518176 0.265059 0.096 Uiso 1 1 calc R U . . .
H14K H 0.869310 0.524675 0.309175 0.096 Uiso 1 1 calc R U . . .
H14L H 0.917482 0.494874 0.305605 0.096 Uiso 1 1 calc R U . . .
C14 C 0.54552(13) 1.0425(3) 0.75905(12) 0.0745(13) Uani 1 1 d . . . . .
H14A H 0.533571 1.078136 0.776883 0.112 Uiso 1 1 calc R U . . .
H14B H 0.558424 0.992628 0.774101 0.112 Uiso 1 1 calc R U . . .
H14C H 0.521072 1.027256 0.734758 0.112 Uiso 1 1 calc R U . . .
C125 C 1.05009(16) 1.0623(3) 0.27870(13) 0.0807(13) Uani 1 1 d . . . . .
H12G H 1.033959 1.100112 0.257007 0.121 Uiso 1 1 calc R U . . .
H12H H 1.036956 1.006977 0.273157 0.121 Uiso 1 1 calc R U . . .
H12I H 1.082010 1.060256 0.279353 0.121 Uiso 1 1 calc R U . . .
C105 C 0.88309(16) 0.6009(3) 0.60313(12) 0.0917(17) Uani 1 1 d . . . . .
H10L H 0.863637 0.600239 0.621531 0.137 Uiso 1 1 calc R U . . .
H10M H 0.869536 0.636150 0.579391 0.137 Uiso 1 1 calc R U . . .
H10N H 0.912857 0.622605 0.617895 0.137 Uiso 1 1 calc R U . . .
C38 C 0.5566(8) 0.7297(17) 0.8062(8) 0.067(6) Uani 0.266(16) 1 d . . P A 1
H38A H 0.586892 0.724841 0.825310 0.101 Uiso 0.266(16) 1 calc R U P A 1
H38B H 0.540964 0.676640 0.804322 0.101 Uiso 0.266(16) 1 calc R U P A 1
H38C H 0.539551 0.771949 0.816137 0.101 Uiso 0.266(16) 1 calc R U P A 1
C126 C 1.07038(15) 1.1744(2) 0.33106(14) 0.0757(13) Uani 1 1 d . . . . .
H12J H 1.102671 1.166472 0.334342 0.114 Uiso 1 1 calc R U . . .
H12K H 1.066062 1.195429 0.356793 0.114 Uiso 1 1 calc R U . . .
H12L H 1.058197 1.214206 0.308969 0.114 Uiso 1 1 calc R U . . .
C39 C 0.5784(8) 0.8442(9) 0.7718(6) 0.058(6) Uani 0.266(16) 1 d . . P A 1
H39A H 0.561446 0.871400 0.788625 0.087 Uiso 0.266(16) 1 calc R U P A 1
H39B H 0.574644 0.875176 0.746278 0.087 Uiso 0.266(16) 1 calc R U P A 1
H39C H 0.610485 0.842384 0.787071 0.087 Uiso 0.266(16) 1 calc R U P A 1
C37A C 0.5648(3) 0.7607(6) 0.7680(4) 0.040(3) Uani 0.734(16) 1 d . . P A 2
H37A H 0.541653 0.795648 0.748578 0.048 Uiso 0.734(16) 1 calc R U P A 2
C39A C 0.5992(2) 0.8160(5) 0.7947(3) 0.075(3) Uani 0.734(16) 1 d . . P A 2
H39D H 0.584701 0.852309 0.810285 0.113 Uiso 0.734(16) 1 calc R U P A 2
H39E H 0.613330 0.849460 0.777616 0.113 Uiso 0.734(16) 1 calc R U P A 2
H39F H 0.622360 0.782739 0.813787 0.113 Uiso 0.734(16) 1 calc R U P A 2
C38A C 0.5407(3) 0.7059(5) 0.7919(3) 0.065(2) Uani 0.734(16) 1 d . . P A 2
H38D H 0.562579 0.668763 0.809839 0.097 Uiso 0.734(16) 1 calc R U P A 2
H38E H 0.517375 0.673383 0.772550 0.097 Uiso 0.734(16) 1 calc R U P A 2
H38F H 0.526633 0.740550 0.808530 0.097 Uiso 0.734(16) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -4 -41 0.0487
-20 20 0 0.0695
5 9 40 0.0485
22 -18 10 0.1351
-12 -22 10 0.1050
17 -16 -32 0.1059
26 13 -34 0.0621
12 22 -10 0.0618
-9 20 22 0.0641
-24 10 40 0.0672
-28 -8 40 0.0691
-32 -15 15 0.0546
-32 10 35 0.0670
28 14 13 0.0620
42 -6 -13 0.1261
-28 -14 -13 0.0412
-41 -4 0 0.0517
6 -20 -24 0.1060
-36 12 19 0.0598
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
O3 Sn3 Cl3 94.19(5) . . ?
O1 Sn1 Cl1 94.77(5) . . ?
O2 Sn2 Cl2 94.45(5) . . ?
B7 O3 Sn3 125.18(15) . . ?
B4 O2 Sn2 133.09(15) . . ?
B1 O1 Sn1 130.90(15) . . ?
C73 N9 B6 129.42(19) . . ?
C58 N9 C73 120.77(19) . . ?
C58 N9 B6 108.16(18) . . ?
C31 N6 B2 131.8(2) . . ?
C6 N6 C31 120.31(19) . . ?
C6 N6 B2 107.89(19) . . ?
C43 N5 B2 128.91(19) . . ?
C5 N5 C43 121.29(19) . . ?
C5 N5 B2 108.14(18) . . ?
B6 N7 C55 120.54(18) . . ?
B6 N7 B4 131.77(19) . . ?
B4 N7 C55 106.86(18) . . ?
C57 N10 C61 120.99(19) . . ?
C57 N10 B6 108.29(19) . . ?
C61 N10 B6 129.44(19) . . ?
C127 N15 B9 134.14(19) . . ?
C111 N15 C127 116.42(18) . . ?
C111 N15 B9 108.21(19) . . ?
C85 N11 B5 134.71(19) . . ?
C60 N11 C85 117.52(18) . . ?
C60 N11 B5 107.57(19) . . ?
B7 N14 C109 107.05(18) . . ?
B8 N14 C109 120.51(18) . . ?
B8 N14 B7 130.46(19) . . ?
B2 N2 C1 120.75(18) . . ?
B2 N2 B1 130.70(19) . . ?
B1 N2 C1 107.16(18) . . ?
C151 N17 B8 127.10(19) . . ?
C113 N17 C151 121.72(19) . . ?
C113 N17 B8 108.51(19) . . ?
B4 N8 C56 104.78(17) . . ?
B5 N8 C56 120.40(19) . . ?
B5 N8 B4 134.8(2) . . ?
C19 N4 B3 134.14(19) . . ?
C4 N4 C19 116.86(19) . . ?
C4 N4 B3 108.97(18) . . ?
C114 N18 C139 121.96(19) . . ?
C114 N18 B8 108.48(19) . . ?
C139 N18 B8 129.5(2) . . ?
B1 N1 C2 104.37(17) . . ?
B3 N1 C2 120.84(19) . . ?
B3 N1 B1 134.78(19) . . ?
B7 N13 C110 104.86(18) . . ?
B9 N13 B7 131.6(2) . . ?
B9 N13 C110 122.1(2) . . ?
C7 N3 B3 135.49(19) . . ?
C3 N3 C7 116.60(19) . . ?
C3 N3 B3 107.84(19) . . ?
C97 N12 B5 132.74(19) . . ?
C59 N12 C97 118.0(2) . . ?
C59 N12 B5 108.3(2) . . ?
C115 N16 B9 131.8(2) . . ?
C112 N16 C115 119.42(19) . . ?
C112 N16 B9 108.74(19) . . ?
C44 C43 N5 119.8(2) . . ?
C48 C43 N5 118.8(2) . . ?
C48 C43 C44 121.4(2) . . ?
C85 C86 C91 123.1(2) . . ?
C87 C86 C85 118.0(2) . . ?
C87 C86 C91 118.7(2) . . ?
C74 C73 N9 119.7(2) . . ?
C74 C73 C78 121.5(2) . . ?
C78 C73 N9 118.8(2) . . ?
C127 C128 C133 122.2(2) . . ?
C129 C128 C127 118.1(2) . . ?
C129 C128 C133 119.6(2) . . ?
C127 C132 C136 122.1(2) . . ?
C131 C132 C127 118.6(2) . . ?
C131 C132 C136 119.1(2) . . ?
C86 C85 N11 120.2(2) . . ?
C90 C85 N11 118.8(2) . . ?
C90 C85 C86 120.9(2) . . ?
C156 C151 N17 120.0(2) . . ?
C156 C151 C152 121.3(2) . . ?
C152 C151 N17 118.7(2) . . ?
C128 C127 N15 118.9(2) . . ?
C132 C127 N15 119.8(2) . . ?
C132 C127 C128 120.9(2) . . ?
C128 C129 H129 119.4 . . ?
C130 C129 C128 121.3(2) . . ?
C130 C129 H129 119.4 . . ?
C151 C156 C160 121.8(2) . . ?
C155 C156 C151 117.7(2) . . ?
C155 C156 C160 120.5(2) . . ?
C20 C19 N4 119.4(2) . . ?
C20 C19 C24 121.8(2) . . ?
C24 C19 N4 118.74(19) . . ?
C43 C44 C49 121.5(2) . . ?
C45 C44 C43 118.0(2) . . ?
C45 C44 C49 120.5(2) . . ?
C73 C74 C75 118.2(2) . . ?
C73 C74 C79 121.9(2) . . ?
C75 C74 C79 119.9(2) . . ?
C19 C20 C25 121.0(2) . . ?
C21 C20 C19 118.1(2) . . ?
C21 C20 C25 120.9(2) . . ?
N18 C114 H114 125.3 . . ?
C113 C114 N18 109.5(2) . . ?
C113 C114 H114 125.3 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C144 C139 N18 119.1(2) . . ?
C144 C139 C140 121.7(2) . . ?
C140 C139 N18 119.1(2) . . ?
C73 C78 C82 121.9(2) . . ?
C77 C78 C73 118.2(2) . . ?
C77 C78 C82 119.8(2) . . ?
C7 C12 C16 123.5(2) . . ?
C11 C12 C7 118.2(2) . . ?
C11 C12 C16 118.2(2) . . ?
N10 C57 H57 125.2 . . ?
C58 C57 N10 109.5(2) . . ?
C58 C57 H57 125.2 . . ?
N1 C2 H2A 111.0 . . ?
N1 C2 H2B 111.0 . . ?
N1 C2 C1 103.94(18) . . ?
H2A C2 H2B 109.0 . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
C132 C131 H131 119.4 . . ?
C130 C131 C132 121.2(2) . . ?
C130 C131 H131 119.4 . . ?
N9 C58 H58 125.2 . . ?
C57 C58 N9 109.6(2) . . ?
C57 C58 H58 125.2 . . ?
C102 C97 N12 119.8(2) . . ?
C102 C97 C98 121.2(2) . . ?
C98 C97 N12 119.0(2) . . ?
C19 C24 C28 121.5(2) . . ?
C23 C24 C19 117.9(2) . . ?
C23 C24 C28 120.6(2) . . ?
C32 C31 N6 119.7(2) . . ?
C32 C31 C36 121.6(2) . . ?
C36 C31 N6 118.6(2) . . ?
C156 C155 H155 119.3 . . ?
C154 C155 C156 121.4(2) . . ?
C154 C155 H155 119.3 . . ?
N17 C113 H113 125.2 . . ?
C114 C113 N17 109.6(2) . . ?
C114 C113 H113 125.2 . . ?
C85 C90 C94 120.8(2) . . ?
C89 C90 C85 118.4(2) . . ?
C89 C90 C94 120.7(2) . . ?
C62 C61 N10 119.7(2) . . ?
C62 C61 C66 122.0(2) . . ?
C66 C61 N10 118.3(2) . . ?
C12 C7 N3 119.8(2) . . ?
C12 C7 C8 121.1(2) . . ?
C8 C7 N3 118.8(2) . . ?
C151 C152 C157 121.7(2) . . ?
C153 C152 C151 118.5(2) . . ?
C153 C152 C157 119.6(2) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
C74 C75 H75 119.6 . . ?
C76 C75 C74 120.9(2) . . ?
C76 C75 H75 119.6 . . ?
C129 C130 C131 119.9(2) . . ?
C129 C130 H130 120.1 . . ?
C131 C130 H130 120.1 . . ?
C156 C160 H160 107.9 . . ?
C156 C160 C161 111.2(2) . . ?
C156 C160 C162 113.1(2) . . ?
C161 C160 H160 107.9 . . ?
C162 C160 H160 107.9 . . ?
C162 C160 C161 108.6(2) . . ?
N6 C6 H6 125.0 . . ?
C5 C6 N6 110.0(2) . . ?
C5 C6 H6 125.0 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C152 C153 H153 119.5 . . ?
C154 C153 C152 121.0(2) . . ?
C154 C153 H153 119.5 . . ?
C86 C87 H87 119.3 . . ?
C88 C87 C86 121.4(2) . . ?
C88 C87 H87 119.3 . . ?
C139 C144 C148 121.5(2) . . ?
C143 C144 C139 118.0(2) . . ?
C143 C144 C148 120.5(2) . . ?
C7 C8 C13 120.8(2) . . ?
C9 C8 C7 118.1(2) . . ?
C9 C8 C13 121.1(2) . . ?
C61 C62 C63 117.6(2) . . ?
C61 C62 C67 120.6(2) . . ?
C63 C62 C67 121.8(2) . . ?
C97 C102 C106 122.4(2) . . ?
C101 C102 C97 117.9(2) . . ?
C101 C102 C106 119.7(2) . . ?
C74 C79 H79 107.8 . . ?
C74 C79 C80 112.2(2) . . ?
C74 C79 C81 111.0(2) . . ?
C80 C79 H79 107.8 . . ?
C81 C79 H79 107.8 . . ?
C81 C79 C80 110.0(2) . . ?
C61 C66 C70 121.9(2) . . ?
C65 C66 C61 117.9(2) . . ?
C65 C66 C70 120.1(2) . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C155 C154 C153 119.9(2) . . ?
C155 C154 H154 120.0 . . ?
C153 C154 H154 120.0 . . ?
N2 C1 C2 103.70(18) . . ?
N2 C1 H1A 111.0 . . ?
N2 C1 H1B 111.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
H1A C1 H1B 109.0 . . ?
N4 C4 H4 125.2 . . ?
C3 C4 N4 109.6(2) . . ?
C3 C4 H4 125.2 . . ?
N15 C111 H111 125.1 . . ?
C112 C111 N15 109.8(2) . . ?
C112 C111 H111 125.1 . . ?
C43 C48 C52 122.1(2) . . ?
C47 C48 C43 118.2(2) . . ?
C47 C48 C52 119.6(2) . . ?
C116 C115 N16 119.3(2) . . ?
C120 C115 N16 119.1(2) . . ?
C120 C115 C116 121.5(2) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 C62 121.5(3) . . ?
C64 C63 H63 119.2 . . ?
C90 C89 H89 119.1 . . ?
C88 C89 C90 121.8(2) . . ?
C88 C89 H89 119.1 . . ?
C44 C49 H49 107.9 . . ?
C44 C49 C50 113.0(2) . . ?
C44 C49 C51 110.4(2) . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
C51 C49 C50 109.5(2) . . ?
C86 C91 H91 108.4 . . ?
C86 C91 C93 109.7(2) . . ?
C86 C91 C92 113.0(2) . . ?
C93 C91 H91 108.4 . . ?
C92 C91 H91 108.4 . . ?
C92 C91 C93 108.9(2) . . ?
C87 C88 C89 119.5(2) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
N7 C55 H55A 111.0 . . ?
N7 C55 H55B 111.0 . . ?
N7 C55 C56 103.58(18) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.0 . . ?
C56 C55 H55B 111.0 . . ?
C31 C32 C33 118.2(3) . . ?
C31 C32 C37 116.5(14) . . ?
C31 C32 C37A 123.4(5) . . ?
C33 C32 C37 125.3(14) . . ?
C33 C32 C37A 118.3(5) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(2) . . ?
C46 C45 H45 119.4 . . ?
N8 C56 C55 104.05(18) . . ?
N8 C56 H56A 110.9 . . ?
N8 C56 H56B 110.9 . . ?
C55 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 109.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C132 C136 H136 108.0 . . ?
C132 C136 C137 112.8(2) . . ?
C132 C136 C138 109.41(19) . . ?
C137 C136 H136 108.0 . . ?
C137 C136 C138 110.4(2) . . ?
C138 C136 H136 108.0 . . ?
C78 C82 H82 107.7 . . ?
C78 C82 C83 113.2(2) . . ?
C78 C82 C84 109.3(2) . . ?
C83 C82 H82 107.7 . . ?
C83 C82 C84 110.9(2) . . ?
C84 C82 H82 107.7 . . ?
C160 C161 H16A 109.5 . . ?
C160 C161 H16B 109.5 . . ?
C160 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
N5 C5 H5 125.3 . . ?
C6 C5 N5 109.5(2) . . ?
C6 C5 H5 125.3 . . ?
C102 C106 H106 108.0 . . ?
C102 C106 C108 111.6(2) . . ?
C107 C106 C102 111.9(2) . . ?
C107 C106 H106 108.0 . . ?
C107 C106 C108 109.2(2) . . ?
C108 C106 H106 108.0 . . ?
C119 C118 H118 119.7 . . ?
C117 C118 H118 119.7 . . ?
C117 C118 C119 120.6(3) . . ?
C152 C157 H157 108.3 . . ?
C152 C157 C158 108.9(2) . . ?
C159 C157 C152 113.3(2) . . ?
C159 C157 H157 108.3 . . ?
C159 C157 C158 109.8(2) . . ?
C158 C157 H157 108.3 . . ?
C139 C140 C145 122.4(2) . . ?
C141 C140 C139 117.6(3) . . ?
C141 C140 C145 120.0(2) . . ?
C90 C94 H94 107.3 . . ?
C90 C94 C96 109.4(2) . . ?
C90 C94 C95 113.8(2) . . ?
C96 C94 H94 107.3 . . ?
C95 C94 H94 107.3 . . ?
C95 C94 C96 111.4(2) . . ?
C143 C142 H142 120.0 . . ?
C141 C142 H142 120.0 . . ?
C141 C142 C143 120.0(2) . . ?
N16 C112 H112 125.1 . . ?
C111 C112 N16 109.7(2) . . ?
C111 C112 H112 125.1 . . ?
C20 C25 H25 107.1 . . ?
C20 C25 C26 113.6(2) . . ?
C20 C25 C27 110.5(2) . . ?
C26 C25 H25 107.1 . . ?
C26 C25 C27 110.9(2) . . ?
C27 C25 H25 107.1 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C97 C98 C103 121.6(3) . . ?
C99 C98 C97 118.3(2) . . ?
C99 C98 C103 120.0(2) . . ?
N3 C3 H3 124.8 . . ?
C4 C3 N3 110.3(2) . . ?
C4 C3 H3 124.8 . . ?
C144 C143 H143 119.5 . . ?
C142 C143 C144 121.0(3) . . ?
C142 C143 H143 119.5 . . ?
C140 C141 H141 119.3 . . ?
C142 C141 C140 121.4(3) . . ?
C142 C141 H141 119.3 . . ?
N11 C60 H60 125.0 . . ?
C59 C60 N11 110.0(2) . . ?
C59 C60 H60 125.0 . . ?
C128 C133 H133 108.3 . . ?
C128 C133 C135 112.9(2) . . ?
C128 C133 C134 110.6(2) . . ?
C135 C133 H133 108.3 . . ?
C135 C133 C134 108.3(2) . . ?
C134 C133 H133 108.3 . . ?
C102 C101 H101 119.3 . . ?
C100 C101 C102 121.3(2) . . ?
C100 C101 H101 119.3 . . ?
C31 C36 C40 121.6(2) . . ?
C35 C36 C31 117.4(3) . . ?
C35 C36 C40 121.0(2) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C160 C162 H16D 109.5 . . ?
C160 C162 H16E 109.5 . . ?
C160 C162 H16F 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C115 C116 C121 121.7(2) . . ?
C117 C116 C115 117.7(2) . . ?
C117 C116 C121 120.6(2) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 C66 120.8(2) . . ?
C64 C65 H65 119.6 . . ?
N14 C109 H10A 110.8 . . ?
N14 C109 H10B 110.8 . . ?
N14 C109 C110 104.86(19) . . ?
H10A C109 H10B 108.9 . . ?
C110 C109 H10A 110.8 . . ?
C110 C109 H10B 110.8 . . ?
C98 C99 H99 119.5 . . ?
C100 C99 C98 120.9(2) . . ?
C100 C99 H99 119.5 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.3(2) . . ?
C77 C76 H76 119.9 . . ?
C24 C28 H28 108.1 . . ?
C24 C28 C29 109.9(2) . . ?
C24 C28 C30 112.4(2) . . ?
C29 C28 H28 108.1 . . ?
C30 C28 H28 108.1 . . ?
C30 C28 C29 110.2(3) . . ?
C63 C64 C65 120.2(2) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.9(3) . . ?
C34 C33 H33 119.6 . . ?
C62 C67 H67 107.8 . . ?
C69 C67 C62 109.9(2) . . ?
C69 C67 H67 107.8 . . ?
C68 C67 C62 113.6(2) . . ?
C68 C67 H67 107.8 . . ?
C68 C67 C69 109.8(2) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 C36 121.8(3) . . ?
C34 C35 H35 119.1 . . ?
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 . . ?
C78 C77 H77 119.5 . . ?
C76 C77 C78 121.0(2) . . ?
C76 C77 H77 119.5 . . ?
C66 C70 H70 107.4 . . ?
C66 C70 C72 112.3(2) . . ?
C71 C70 C66 112.8(2) . . ?
C71 C70 H70 107.4 . . ?
C71 C70 C72 109.3(2) . . ?
C72 C70 H70 107.4 . . ?
C12 C16 H16 108.1 . . ?
C12 C16 C17 112.8(2) . . ?
C12 C16 C18 110.3(2) . . ?
C17 C16 H16 108.1 . . ?
C17 C16 C18 109.3(2) . . ?
C18 C16 H16 108.1 . . ?
C136 C137 H13A 109.5 . . ?
C136 C137 H13B 109.5 . . ?
C136 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C144 C148 H148 107.5 . . ?
C149 C148 C144 112.0(2) . . ?
C149 C148 H148 107.5 . . ?
C150 C148 C144 111.9(2) . . ?
C150 C148 H148 107.5 . . ?
C150 C148 C149 110.0(2) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
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 . . ?
C101 C100 H100 119.8 . . ?
C99 C100 C101 120.4(3) . . ?
C99 C100 H100 119.8 . . ?
C115 C120 C124 121.8(2) . . ?
C119 C120 C115 118.2(2) . . ?
C119 C120 C124 120.1(3) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 C48 121.1(2) . . ?
C46 C47 H47 119.5 . . ?
N12 C59 H59 124.9 . . ?
C60 C59 N12 110.3(2) . . ?
C60 C59 H59 124.9 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N7 B6 N9 128.8(2) . . ?
N7 B6 N10 126.7(2) . . ?
N10 B6 N9 104.37(19) . . ?
N5 B2 N6 104.44(19) . . ?
N2 B2 N6 127.2(2) . . ?
N2 B2 N5 128.3(2) . . ?
C48 C52 H52 107.9 . . ?
C48 C52 C53 113.3(2) . . ?
C48 C52 C54 109.3(2) . . ?
C53 C52 H52 107.9 . . ?
C53 C52 C54 110.3(3) . . ?
C54 C52 H52 107.9 . . ?
C36 C40 H40 107.1 . . ?
C36 C40 C42 114.5(2) . . ?
C36 C40 C41 111.1(2) . . ?
C42 C40 H40 107.1 . . ?
C42 C40 C41 109.5(2) . . ?
C41 C40 H40 107.1 . . ?
O3 B7 N14 124.2(2) . . ?
O3 B7 N13 126.4(2) . . ?
N14 B7 N13 109.40(19) . . ?
N13 C110 C109 104.4(2) . . ?
N13 C110 H11A 110.9 . . ?
N13 C110 H11B 110.9 . . ?
C109 C110 H11A 110.9 . . ?
C109 C110 H11B 110.9 . . ?
H11A C110 H11B 108.9 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C118 C119 C120 120.9(3) . . ?
C118 C119 H119 119.6 . . ?
C120 C119 H119 119.6 . . ?
N14 B8 N17 128.8(2) . . ?
N14 B8 N18 127.2(2) . . ?
N17 B8 N18 103.95(19) . . ?
C8 C13 H13 107.3 . . ?
C8 C13 C15 110.3(2) . . ?
C8 C13 C14 113.2(2) . . ?
C15 C13 H13 107.3 . . ?
C15 C13 C14 111.1(3) . . ?
C14 C13 H13 107.3 . . ?
O2 B4 N7 123.2(2) . . ?
O2 B4 N8 127.7(2) . . ?
N7 B4 N8 109.1(2) . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
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 . . ?
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 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C106 C107 H10C 109.5 . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
H10C C107 H10D 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C116 C121 H121 107.5 . . ?
C116 C121 C123 112.4(2) . . ?
C116 C121 C122 111.0(3) . . ?
C123 C121 H121 107.5 . . ?
C122 C121 H121 107.5 . . ?
C122 C121 C123 110.6(3) . . ?
C118 C117 C116 121.1(3) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
O1 B1 N2 124.0(2) . . ?
O1 B1 N1 126.9(2) . . ?
N2 B1 N1 109.13(19) . . ?
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 . . ?
C136 C138 H13D 109.5 . . ?
C136 C138 H13E 109.5 . . ?
C136 C138 H13F 109.5 . . ?
H13D C138 H13E 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 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 . . ?
C140 C145 H145 107.8 . . ?
C140 C145 C146 113.5(2) . . ?
C140 C145 C147 109.8(3) . . ?
C146 C145 H145 107.8 . . ?
C146 C145 C147 110.0(3) . . ?
C147 C145 H145 107.8 . . ?
C157 C159 H15D 109.5 . . ?
C157 C159 H15E 109.5 . . ?
C157 C159 H15F 109.5 . . ?
H15D C159 H15E 109.5 . . ?
H15D C159 H15F 109.5 . . ?
H15E C159 H15F 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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 . . ?
C157 C158 H15G 109.5 . . ?
C157 C158 H15H 109.5 . . ?
C157 C158 H15I 109.5 . . ?
H15G C158 H15H 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C133 C135 H13G 109.5 . . ?
C133 C135 H13H 109.5 . . ?
C133 C135 H13I 109.5 . . ?
H13G C135 H13H 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
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 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C32 C37 H37 107.9 . . ?
C32 C37 C38 119(2) . . ?
C38 C37 H37 107.9 . . ?
C39 C37 C32 115.4(19) . . ?
C39 C37 H37 107.9 . . ?
C39 C37 C38 99(2) . . ?
N13 B9 N15 129.6(2) . . ?
N13 B9 N16 126.8(2) . . ?
N16 B9 N15 103.40(19) . . ?
C98 C103 H103 107.9 . . ?
C98 C103 C105 111.9(3) . . ?
C104 C103 C98 111.7(3) . . ?
C104 C103 H103 107.9 . . ?
C104 C103 C105 109.4(3) . . ?
C105 C103 H103 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
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 . . ?
N4 B3 N3 103.23(19) . . ?
N1 B3 N4 126.0(2) . . ?
N1 B3 N3 130.6(2) . . ?
C148 C149 H14D 109.5 . . ?
C148 C149 H14E 109.5 . . ?
C148 C149 H14F 109.5 . . ?
H14D C149 H14E 109.5 . . ?
H14D C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13K 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 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 . . ?
N8 B5 N11 129.7(2) . . ?
N8 B5 N12 126.2(2) . . ?
N12 B5 N11 103.83(19) . . ?
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 . . ?
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 . . ?
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 . . ?
C106 C108 H10F 109.5 . . ?
C106 C108 H10G 109.5 . . ?
C106 C108 H10H 109.5 . . ?
H10F C108 H10G 109.5 . . ?
H10F C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
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 . . ?
C148 C150 H15J 109.5 . . ?
C148 C150 H15K 109.5 . . ?
C148 C150 H15L 109.5 . . ?
H15J C150 H15K 109.5 . . ?
H15J C150 H15L 109.5 . . ?
H15K C150 H15L 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 . . ?
C145 C146 H14G 109.5 . . ?
C145 C146 H14H 109.5 . . ?
C145 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C120 C124 H124 107.9 . . ?
C125 C124 C120 113.7(3) . . ?
C125 C124 H124 107.9 . . ?
C126 C124 C120 109.5(3) . . ?
C126 C124 H124 107.9 . . ?
C126 C124 C125 109.6(3) . . ?
C103 C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
C103 C104 H10K 109.5 . . ?
H10I C104 H10J 109.5 . . ?
H10I C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C145 C147 H14J 109.5 . . ?
C145 C147 H14K 109.5 . . ?
C145 C147 H14L 109.5 . . ?
H14J C147 H14K 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 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 . . ?
C124 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
C124 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
C103 C105 H10L 109.5 . . ?
C103 C105 H10M 109.5 . . ?
C103 C105 H10N 109.5 . . ?
H10L C105 H10M 109.5 . . ?
H10L C105 H10N 109.5 . . ?
H10M C105 H10N 109.5 . . ?
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 . . ?
C124 C126 H12J 109.5 . . ?
C124 C126 H12K 109.5 . . ?
C124 C126 H12L 109.5 . . ?
H12J C126 H12K 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 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 . . ?
C32 C37A H37A 108.3 . . ?
C32 C37A C38A 108.0(7) . . ?
C39A C37A C32 110.3(7) . . ?
C39A C37A H37A 108.3 . . ?
C39A C37A C38A 113.4(9) . . ?
C38A C37A H37A 108.3 . . ?
C37A C39A H39D 109.5 . . ?
C37A C39A H39E 109.5 . . ?
C37A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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
Sn3 Cl3 2.4331(8) . ?
Sn3 O3 1.9975(16) . ?
Sn1 Cl1 2.4382(8) . ?
Sn1 O1 1.9927(16) . ?
Sn2 Cl2 2.4385(8) . ?
Sn2 O2 1.9914(16) . ?
O3 B7 1.353(3) . ?
O2 B4 1.344(3) . ?
O1 B1 1.348(3) . ?
N9 C73 1.427(3) . ?
N9 C58 1.404(3) . ?
N9 B6 1.446(3) . ?
N6 C31 1.436(3) . ?
N6 C6 1.403(3) . ?
N6 B2 1.446(3) . ?
N5 C43 1.427(3) . ?
N5 C5 1.407(3) . ?
N5 B2 1.443(3) . ?
N7 C55 1.471(3) . ?
N7 B6 1.431(3) . ?
N7 B4 1.449(3) . ?
N10 C57 1.405(3) . ?
N10 C61 1.434(3) . ?
N10 B6 1.442(3) . ?
N15 C127 1.437(3) . ?
N15 C111 1.407(3) . ?
N15 B9 1.461(3) . ?
N11 C85 1.432(3) . ?
N11 C60 1.411(3) . ?
N11 B5 1.465(3) . ?
N14 C109 1.473(3) . ?
N14 B7 1.448(3) . ?
N14 B8 1.431(3) . ?
N2 C1 1.470(3) . ?
N2 B2 1.435(3) . ?
N2 B1 1.445(3) . ?
N17 C151 1.429(3) . ?
N17 C113 1.402(3) . ?
N17 B8 1.446(3) . ?
N8 C56 1.484(3) . ?
N8 B4 1.456(3) . ?
N8 B5 1.438(3) . ?
N4 C19 1.436(3) . ?
N4 C4 1.396(3) . ?
N4 B3 1.456(3) . ?
N18 C114 1.402(3) . ?
N18 C139 1.430(3) . ?
N18 B8 1.449(3) . ?
N1 C2 1.483(3) . ?
N1 B1 1.463(3) . ?
N1 B3 1.432(3) . ?
N13 B7 1.453(3) . ?
N13 C110 1.487(3) . ?
N13 B9 1.430(3) . ?
N3 C7 1.430(3) . ?
N3 C3 1.407(3) . ?
N3 B3 1.464(3) . ?
N12 C97 1.427(3) . ?
N12 C59 1.400(3) . ?
N12 B5 1.451(3) . ?
N16 C115 1.434(3) . ?
N16 C112 1.402(3) . ?
N16 B9 1.454(3) . ?
C43 C44 1.406(3) . ?
C43 C48 1.405(3) . ?
C86 C85 1.414(3) . ?
C86 C87 1.402(4) . ?
C86 C91 1.529(3) . ?
C73 C74 1.399(3) . ?
C73 C78 1.408(3) . ?
C128 C127 1.415(3) . ?
C128 C129 1.402(3) . ?
C128 C133 1.522(3) . ?
C132 C127 1.402(3) . ?
C132 C131 1.395(3) . ?
C132 C136 1.523(3) . ?
C85 C90 1.412(3) . ?
C151 C156 1.405(3) . ?
C151 C152 1.409(3) . ?
C129 H129 0.9500 . ?
C129 C130 1.379(3) . ?
C156 C155 1.400(3) . ?
C156 C160 1.514(3) . ?
C19 C20 1.398(3) . ?
C19 C24 1.400(3) . ?
C44 C49 1.519(3) . ?
C44 C45 1.401(3) . ?
C74 C75 1.402(3) . ?
C74 C79 1.516(3) . ?
C20 C21 1.394(3) . ?
C20 C25 1.521(3) . ?
C114 H114 0.9500 . ?
C114 C113 1.343(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(4) . ?
C139 C144 1.401(4) . ?
C139 C140 1.406(3) . ?
C78 C82 1.518(3) . ?
C78 C77 1.396(3) . ?
C12 C7 1.407(3) . ?
C12 C11 1.406(3) . ?
C12 C16 1.521(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.340(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.514(3) . ?
C131 H131 0.9500 . ?
C131 C130 1.386(3) . ?
C58 H58 0.9500 . ?
C97 C102 1.399(3) . ?
C97 C98 1.409(3) . ?
C24 C23 1.395(3) . ?
C24 C28 1.519(3) . ?
C31 C32 1.392(4) . ?
C31 C36 1.415(4) . ?
C155 H155 0.9500 . ?
C155 C154 1.382(3) . ?
C113 H113 0.9500 . ?
C90 C89 1.387(3) . ?
C90 C94 1.522(3) . ?
C61 C62 1.396(3) . ?
C61 C66 1.409(3) . ?
C7 C8 1.410(3) . ?
C152 C153 1.387(3) . ?
C152 C157 1.528(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(4) . ?
C10 C9 1.386(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.381(4) . ?
C130 H130 0.9500 . ?
C160 H160 1.0000 . ?
C160 C161 1.532(3) . ?
C160 C162 1.529(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.334(3) . ?
C11 H11 0.9500 . ?
C153 H153 0.9500 . ?
C153 C154 1.383(3) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(4) . ?
C144 C143 1.393(3) . ?
C144 C148 1.527(3) . ?
C8 C9 1.386(3) . ?
C8 C13 1.525(4) . ?
C62 C63 1.397(3) . ?
C62 C67 1.530(4) . ?
C102 C106 1.523(3) . ?
C102 C101 1.390(3) . ?
C79 H79 1.0000 . ?
C79 C80 1.535(3) . ?
C79 C81 1.532(4) . ?
C66 C65 1.393(3) . ?
C66 C70 1.523(4) . ?
C9 H9 0.9500 . ?
C154 H154 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.331(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.338(3) . ?
C48 C47 1.398(3) . ?
C48 C52 1.520(3) . ?
C115 C116 1.405(4) . ?
C115 C120 1.403(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.376(4) . ?
C89 H89 0.9500 . ?
C89 C88 1.385(4) . ?
C49 H49 1.0000 . ?
C49 C50 1.533(4) . ?
C49 C51 1.532(3) . ?
C91 H91 1.0000 . ?
C91 C93 1.540(4) . ?
C91 C92 1.532(4) . ?
C88 H88 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.507(3) . ?
C32 C33 1.400(4) . ?
C32 C37 1.44(3) . ?
C32 C37A 1.550(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C22 H22 0.9500 . ?
C22 C23 1.374(3) . ?
C136 H136 1.0000 . ?
C136 C137 1.524(3) . ?
C136 C138 1.536(3) . ?
C82 H82 1.0000 . ?
C82 C83 1.519(4) . ?
C82 C84 1.525(4) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C5 H5 0.9500 . ?
C106 H106 1.0000 . ?
C106 C107 1.516(3) . ?
C106 C108 1.523(4) . ?
C118 H118 0.9500 . ?
C118 C119 1.377(4) . ?
C118 C117 1.372(4) . ?
C157 H157 1.0000 . ?
C157 C159 1.523(4) . ?
C157 C158 1.535(4) . ?
C140 C141 1.398(4) . ?
C140 C145 1.521(4) . ?
C94 H94 1.0000 . ?
C94 C96 1.531(4) . ?
C94 C95 1.531(3) . ?
C142 H142 0.9500 . ?
C142 C143 1.387(4) . ?
C142 C141 1.374(4) . ?
C112 H112 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.522(4) . ?
C25 C27 1.525(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C23 H23 0.9500 . ?
C98 C99 1.390(4) . ?
C98 C103 1.516(4) . ?
C3 H3 0.9500 . ?
C143 H143 0.9500 . ?
C141 H141 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.328(3) . ?
C133 H133 1.0000 . ?
C133 C135 1.532(4) . ?
C133 C134 1.546(4) . ?
C101 H101 0.9500 . ?
C101 C100 1.379(4) . ?
C36 C35 1.390(4) . ?
C36 C40 1.515(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C116 C121 1.511(4) . ?
C116 C117 1.392(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.385(4) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C109 C110 1.503(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.367(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.382(4) . ?
C28 H28 1.0000 . ?
C28 C29 1.525(4) . ?
C28 C30 1.520(4) . ?
C64 H64 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C67 H67 1.0000 . ?
C67 C69 1.529(4) . ?
C67 C68 1.525(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.375(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C77 H77 0.9500 . ?
C70 H70 1.0000 . ?
C70 C71 1.522(4) . ?
C70 C72 1.527(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.528(4) . ?
C16 C18 1.536(4) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C148 H148 1.0000 . ?
C148 C149 1.525(4) . ?
C148 C150 1.519(4) . ?
C34 H34 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C100 H100 0.9500 . ?
C120 C119 1.386(4) . ?
C120 C124 1.537(4) . ?
C47 H47 0.9500 . ?
C59 H59 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.524(4) . ?
C52 C54 1.531(4) . ?
C40 H40 1.0000 . ?
C40 C42 1.520(4) . ?
C40 C41 1.528(4) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C119 H119 0.9500 . ?
C13 H13 1.0000 . ?
C13 C15 1.527(4) . ?
C13 C14 1.535(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C121 H121 1.0000 . ?
C121 C123 1.530(4) . ?
C121 C122 1.527(4) . ?
C117 H117 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C145 H145 1.0000 . ?
C145 C146 1.525(5) . ?
C145 C147 1.527(4) . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C159 H15F 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C158 H15I 0.9800 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.60(4) . ?
C37 C39 1.55(3) . ?
C103 H103 1.0000 . ?
C103 C104 1.500(4) . ?
C103 C105 1.530(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C149 H14D 0.9800 . ?
C149 H14E 0.9800 . ?
C149 H14F 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C150 H15J 0.9800 . ?
C150 H15K 0.9800 . ?
C150 H15L 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C124 H124 1.0000 . ?
C124 C125 1.535(6) . ?
C124 C126 1.519(5) . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C147 H14J 0.9800 . ?
C147 H14K 0.9800 . ?
C147 H14L 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C125 H12G 0.9800 . ?
C125 H12H 0.9800 . ?
C125 H12I 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C37A H37A 1.0000 . ?
C37A C39A 1.490(14) . ?
C37A C38A 1.529(13) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 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
Sn3 O3 B7 N14 -112.0(2) . . . . ?
Sn3 O3 B7 N13 69.8(3) . . . . ?
Sn1 O1 B1 N2 -123.3(2) . . . . ?
Sn1 O1 B1 N1 58.8(3) . . . . ?
Sn2 O2 B4 N7 127.8(2) . . . . ?
Sn2 O2 B4 N8 -55.1(3) . . . . ?
N9 C73 C74 C75 178.9(2) . . . . ?
N9 C73 C74 C79 -0.8(3) . . . . ?
N9 C73 C78 C82 -4.7(3) . . . . ?
N9 C73 C78 C77 179.5(2) . . . . ?
N6 C31 C32 C33 -179.0(2) . . . . ?
N6 C31 C32 C37 2.8(12) . . . . ?
N6 C31 C32 C37A -1.8(6) . . . . ?
N6 C31 C36 C35 179.1(2) . . . . ?
N6 C31 C36 C40 -0.4(3) . . . . ?
N6 C6 C5 N5 -0.8(3) . . . . ?
N5 C43 C44 C49 -0.6(3) . . . . ?
N5 C43 C44 C45 179.9(2) . . . . ?
N5 C43 C48 C47 -178.5(2) . . . . ?
N5 C43 C48 C52 5.8(4) . . . . ?
N7 C55 C56 N8 -34.0(2) . . . . ?
N10 C57 C58 N9 -0.5(3) . . . . ?
N10 C61 C62 C63 176.3(2) . . . . ?
N10 C61 C62 C67 -3.4(3) . . . . ?
N10 C61 C66 C65 -177.2(2) . . . . ?
N10 C61 C66 C70 0.4(3) . . . . ?
N15 C111 C112 N16 -0.8(3) . . . . ?
N11 C85 C90 C89 -176.8(2) . . . . ?
N11 C85 C90 C94 -1.2(3) . . . . ?
N11 C60 C59 N12 -0.2(3) . . . . ?
N14 C109 C110 N13 29.7(3) . . . . ?
N17 C151 C156 C155 -180.0(2) . . . . ?
N17 C151 C156 C160 -1.1(3) . . . . ?
N17 C151 C152 C153 -179.0(2) . . . . ?
N17 C151 C152 C157 5.2(3) . . . . ?
N4 C19 C20 C21 -175.6(2) . . . . ?
N4 C19 C20 C25 5.1(3) . . . . ?
N4 C19 C24 C23 174.9(2) . . . . ?
N4 C19 C24 C28 -7.9(3) . . . . ?
N4 C4 C3 N3 -0.4(3) . . . . ?
N18 C114 C113 N17 -0.7(3) . . . . ?
N18 C139 C144 C143 -172.2(2) . . . . ?
N18 C139 C144 C148 7.4(3) . . . . ?
N18 C139 C140 C141 173.8(2) . . . . ?
N18 C139 C140 C145 -7.2(4) . . . . ?
N1 C2 C1 N2 33.7(2) . . . . ?
N3 C7 C8 C9 176.8(2) . . . . ?
N3 C7 C8 C13 -1.1(3) . . . . ?
N12 C97 C102 C106 3.7(3) . . . . ?
N12 C97 C102 C101 -177.9(2) . . . . ?
N12 C97 C98 C99 177.5(2) . . . . ?
N12 C97 C98 C103 -6.1(4) . . . . ?
N16 C115 C116 C121 -0.6(4) . . . . ?
N16 C115 C116 C117 178.8(2) . . . . ?
N16 C115 C120 C119 -178.5(2) . . . . ?
N16 C115 C120 C124 -0.7(4) . . . . ?
C43 N5 C5 C6 166.6(2) . . . . ?
C43 N5 B2 N6 -164.5(2) . . . . ?
C43 N5 B2 N2 14.9(4) . . . . ?
C43 C44 C49 C50 136.5(2) . . . . ?
C43 C44 C49 C51 -100.6(3) . . . . ?
C43 C44 C45 C46 -1.3(4) . . . . ?
C43 C48 C47 C46 -1.7(4) . . . . ?
C43 C48 C52 C53 -135.6(3) . . . . ?
C43 C48 C52 C54 101.0(3) . . . . ?
C86 C85 C90 C89 -0.7(3) . . . . ?
C86 C85 C90 C94 175.0(2) . . . . ?
C86 C87 C88 C89 -0.6(4) . . . . ?
C73 N9 C58 C57 -166.3(2) . . . . ?
C73 N9 B6 N7 -12.4(4) . . . . ?
C73 N9 B6 N10 165.1(2) . . . . ?
C73 C74 C75 C76 1.6(4) . . . . ?
C73 C74 C79 C80 -127.1(2) . . . . ?
C73 C74 C79 C81 109.4(3) . . . . ?
C73 C78 C82 C83 136.4(2) . . . . ?
C73 C78 C82 C84 -99.4(3) . . . . ?
C73 C78 C77 C76 1.7(4) . . . . ?
C128 C129 C130 C131 0.8(4) . . . . ?
C132 C131 C130 C129 0.5(4) . . . . ?
C85 N11 C60 C59 -176.5(2) . . . . ?
C85 N11 B5 N8 1.6(4) . . . . ?
C85 N11 B5 N12 176.0(2) . . . . ?
C85 C86 C87 C88 0.3(4) . . . . ?
C85 C86 C91 C93 101.5(3) . . . . ?
C85 C86 C91 C92 -136.8(2) . . . . ?
C85 C90 C89 C88 0.4(4) . . . . ?
C85 C90 C94 C96 -82.2(3) . . . . ?
C85 C90 C94 C95 152.5(2) . . . . ?
C151 N17 C113 C114 163.8(2) . . . . ?
C151 N17 B8 N14 15.1(4) . . . . ?
C151 N17 B8 N18 -162.6(2) . . . . ?
C151 C156 C155 C154 -0.8(3) . . . . ?
C151 C156 C160 C161 -95.0(3) . . . . ?
C151 C156 C160 C162 142.4(2) . . . . ?
C151 C152 C153 C154 -1.3(4) . . . . ?
C151 C152 C157 C159 -137.3(3) . . . . ?
C151 C152 C157 C158 100.3(3) . . . . ?
C127 N15 C111 C112 -166.3(2) . . . . ?
C127 N15 B9 N13 -22.1(4) . . . . ?
C127 N15 B9 N16 162.8(2) . . . . ?
C127 C128 C129 C130 -1.2(4) . . . . ?
C127 C128 C133 C135 152.2(2) . . . . ?
C127 C128 C133 C134 -86.2(3) . . . . ?
C127 C132 C131 C130 -1.2(4) . . . . ?
C127 C132 C136 C137 -124.6(2) . . . . ?
C127 C132 C136 C138 112.1(2) . . . . ?
C129 C128 C127 N15 -173.5(2) . . . . ?
C129 C128 C127 C132 0.5(3) . . . . ?
C129 C128 C133 C135 -31.5(3) . . . . ?
C129 C128 C133 C134 90.1(3) . . . . ?
C156 C151 C152 C153 1.1(3) . . . . ?
C156 C151 C152 C157 -174.6(2) . . . . ?
C156 C155 C154 C153 0.6(4) . . . . ?
C19 N4 C4 C3 178.3(2) . . . . ?
C19 N4 B3 N1 6.3(4) . . . . ?
C19 N4 B3 N3 -177.5(2) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C19 C20 C25 C26 145.1(2) . . . . ?
C19 C20 C25 C27 -89.5(3) . . . . ?
C19 C24 C23 C22 1.3(4) . . . . ?
C19 C24 C28 C29 -109.2(3) . . . . ?
C19 C24 C28 C30 127.7(3) . . . . ?
C44 C43 C48 C47 2.5(4) . . . . ?
C44 C43 C48 C52 -173.3(2) . . . . ?
C44 C45 C46 C47 2.1(4) . . . . ?
C74 C73 C78 C82 174.4(2) . . . . ?
C74 C73 C78 C77 -1.4(4) . . . . ?
C74 C75 C76 C77 -1.3(4) . . . . ?
C20 C19 C24 C23 -2.6(3) . . . . ?
C20 C19 C24 C28 174.6(2) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C114 N18 C139 C144 -100.1(3) . . . . ?
C114 N18 C139 C140 83.1(3) . . . . ?
C114 N18 B8 N14 -177.0(2) . . . . ?
C114 N18 B8 N17 0.6(3) . . . . ?
C21 C20 C25 C26 -34.3(3) . . . . ?
C21 C20 C25 C27 91.2(3) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C139 N18 C114 C113 -178.3(2) . . . . ?
C139 N18 B8 N14 1.1(4) . . . . ?
C139 N18 B8 N17 178.8(2) . . . . ?
C139 C144 C143 C142 -2.3(4) . . . . ?
C139 C144 C148 C149 138.1(3) . . . . ?
C139 C144 C148 C150 -97.8(3) . . . . ?
C139 C140 C141 C142 -0.9(4) . . . . ?
C139 C140 C145 C146 129.7(3) . . . . ?
C139 C140 C145 C147 -106.7(3) . . . . ?
C78 C73 C74 C75 -0.2(3) . . . . ?
C78 C73 C74 C79 -179.9(2) . . . . ?
C12 C7 C8 C9 2.8(4) . . . . ?
C12 C7 C8 C13 -175.0(2) . . . . ?
C57 N10 C61 C62 105.7(3) . . . . ?
C57 N10 C61 C66 -77.8(3) . . . . ?
C57 N10 B6 N9 -0.3(3) . . . . ?
C57 N10 B6 N7 177.3(2) . . . . ?
C2 N1 B1 O1 -163.8(2) . . . . ?
C2 N1 B1 N2 18.0(2) . . . . ?
C2 N1 B3 N4 -7.9(4) . . . . ?
C2 N1 B3 N3 176.9(2) . . . . ?
C131 C132 C127 N15 174.6(2) . . . . ?
C131 C132 C127 C128 0.7(3) . . . . ?
C131 C132 C136 C137 60.4(3) . . . . ?
C131 C132 C136 C138 -62.9(3) . . . . ?
C58 N9 C73 C74 -78.8(3) . . . . ?
C58 N9 C73 C78 100.3(3) . . . . ?
C58 N9 B6 N7 -177.5(2) . . . . ?
C58 N9 B6 N10 0.0(2) . . . . ?
C97 N12 C59 C60 171.6(2) . . . . ?
C97 N12 B5 N11 -170.1(2) . . . . ?
C97 N12 B5 N8 4.6(4) . . . . ?
C97 C102 C106 C107 -133.3(2) . . . . ?
C97 C102 C106 C108 104.0(3) . . . . ?
C97 C102 C101 C100 0.7(4) . . . . ?
C97 C98 C99 C100 0.0(4) . . . . ?
C97 C98 C103 C104 106.4(3) . . . . ?
C97 C98 C103 C105 -130.6(3) . . . . ?
C24 C19 C20 C21 1.9(3) . . . . ?
C24 C19 C20 C25 -177.4(2) . . . . ?
C31 N6 C6 C5 -177.0(2) . . . . ?
C31 N6 B2 N5 176.8(2) . . . . ?
C31 N6 B2 N2 -2.5(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C31 C32 C37 C38 149(2) . . . . ?
C31 C32 C37 C39 -95(2) . . . . ?
C31 C32 C37A C39A -123.1(7) . . . . ?
C31 C32 C37A C38A 112.4(8) . . . . ?
C31 C36 C35 C34 0.3(4) . . . . ?
C31 C36 C40 C42 148.6(2) . . . . ?
C31 C36 C40 C41 -86.7(3) . . . . ?
C155 C156 C160 C161 83.8(3) . . . . ?
C155 C156 C160 C162 -38.8(3) . . . . ?
C113 N17 C151 C156 83.6(3) . . . . ?
C113 N17 C151 C152 -96.2(3) . . . . ?
C113 N17 B8 N14 176.6(2) . . . . ?
C113 N17 B8 N18 -1.1(2) . . . . ?
C90 C89 C88 C87 0.3(4) . . . . ?
C61 N10 C57 C58 168.8(2) . . . . ?
C61 N10 B6 N9 -167.2(2) . . . . ?
C61 N10 B6 N7 10.4(4) . . . . ?
C61 C62 C63 C64 1.0(4) . . . . ?
C61 C62 C67 C69 -86.7(3) . . . . ?
C61 C62 C67 C68 149.9(2) . . . . ?
C61 C66 C65 C64 0.6(4) . . . . ?
C61 C66 C70 C71 -121.7(3) . . . . ?
C61 C66 C70 C72 114.2(3) . . . . ?
C7 N3 C3 C4 178.3(2) . . . . ?
C7 N3 B3 N4 -177.6(2) . . . . ?
C7 N3 B3 N1 -1.5(4) . . . . ?
C7 C12 C11 C10 -0.6(4) . . . . ?
C7 C12 C16 C17 133.6(3) . . . . ?
C7 C12 C16 C18 -103.9(3) . . . . ?
C7 C8 C9 C10 -2.1(4) . . . . ?
C7 C8 C13 C15 78.6(3) . . . . ?
C7 C8 C13 C14 -156.3(3) . . . . ?
C152 C151 C156 C155 -0.1(3) . . . . ?
C152 C151 C156 C160 178.7(2) . . . . ?
C152 C153 C154 C155 0.5(4) . . . . ?
C75 C74 C79 C80 53.2(3) . . . . ?
C75 C74 C79 C81 -70.3(3) . . . . ?
C75 C76 C77 C78 -0.4(4) . . . . ?
C160 C156 C155 C154 -179.6(2) . . . . ?
C6 N6 C31 C32 -86.7(3) . . . . ?
C6 N6 C31 C36 93.3(3) . . . . ?
C6 N6 B2 N5 -1.2(3) . . . . ?
C6 N6 B2 N2 179.5(2) . . . . ?
C11 C12 C7 N3 -175.4(2) . . . . ?
C11 C12 C7 C8 -1.5(4) . . . . ?
C11 C12 C16 C17 -49.5(3) . . . . ?
C11 C12 C16 C18 73.0(3) . . . . ?
C11 C10 C9 C8 0.0(4) . . . . ?
C153 C152 C157 C159 47.0(3) . . . . ?
C153 C152 C157 C158 -75.4(3) . . . . ?
C87 C86 C85 N11 176.5(2) . . . . ?
C87 C86 C85 C90 0.4(3) . . . . ?
C87 C86 C91 C93 -73.7(3) . . . . ?
C87 C86 C91 C92 48.1(3) . . . . ?
C144 C139 C140 C141 -3.0(4) . . . . ?
C144 C139 C140 C145 176.1(2) . . . . ?
C62 C61 C66 C65 -0.7(3) . . . . ?
C62 C61 C66 C70 176.9(2) . . . . ?
C62 C63 C64 C65 -1.1(4) . . . . ?
C102 C97 C98 C99 -0.5(4) . . . . ?
C102 C97 C98 C103 175.8(2) . . . . ?
C102 C101 C100 C99 -1.3(4) . . . . ?
C79 C74 C75 C76 -178.7(2) . . . . ?
C66 C61 C62 C63 -0.1(3) . . . . ?
C66 C61 C62 C67 -179.8(2) . . . . ?
C66 C65 C64 C63 0.3(4) . . . . ?
C9 C10 C11 C12 1.4(4) . . . . ?
C9 C8 C13 C15 -99.2(3) . . . . ?
C9 C8 C13 C14 25.9(4) . . . . ?
C1 N2 B2 N6 18.7(4) . . . . ?
C1 N2 B2 N5 -160.5(2) . . . . ?
C1 N2 B1 O1 -174.9(2) . . . . ?
C1 N2 B1 N1 3.4(2) . . . . ?
C4 N4 C19 C20 98.7(3) . . . . ?
C4 N4 C19 C24 -78.9(3) . . . . ?
C4 N4 B3 N1 -175.7(2) . . . . ?
C4 N4 B3 N3 0.5(3) . . . . ?
C111 N15 C127 C128 84.5(3) . . . . ?
C111 N15 C127 C132 -89.5(3) . . . . ?
C111 N15 B9 N13 171.5(3) . . . . ?
C111 N15 B9 N16 -3.5(3) . . . . ?
C48 C43 C44 C49 178.5(2) . . . . ?
C48 C43 C44 C45 -1.1(3) . . . . ?
C115 N16 C112 C111 176.2(2) . . . . ?
C115 N16 B9 N15 -174.3(2) . . . . ?
C115 N16 B9 N13 10.5(4) . . . . ?
C115 C116 C121 C123 136.1(3) . . . . ?
C115 C116 C121 C122 -99.5(3) . . . . ?
C115 C116 C117 C118 -0.6(4) . . . . ?
C115 C120 C119 C118 -0.1(4) . . . . ?
C115 C120 C124 C125 -143.9(3) . . . . ?
C115 C120 C124 C126 93.1(3) . . . . ?
C63 C62 C67 C69 93.6(3) . . . . ?
C63 C62 C67 C68 -29.8(3) . . . . ?
C89 C90 C94 C96 93.4(3) . . . . ?
C89 C90 C94 C95 -31.9(3) . . . . ?
C49 C44 C45 C46 179.2(2) . . . . ?
C91 C86 C85 N11 1.3(3) . . . . ?
C91 C86 C85 C90 -174.8(2) . . . . ?
C91 C86 C87 C88 175.7(2) . . . . ?
C55 N7 B6 N9 162.3(2) . . . . ?
C55 N7 B6 N10 -14.7(4) . . . . ?
C55 N7 B4 O2 171.3(2) . . . . ?
C55 N7 B4 N8 -6.2(3) . . . . ?
C32 C31 C36 C35 -0.9(4) . . . . ?
C32 C31 C36 C40 179.6(2) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C45 C44 C49 C50 -44.0(3) . . . . ?
C45 C44 C49 C51 79.0(3) . . . . ?
C45 C46 C47 C48 -0.6(4) . . . . ?
C56 N8 B4 O2 167.2(2) . . . . ?
C56 N8 B4 N7 -15.4(2) . . . . ?
C56 N8 B5 N11 174.7(2) . . . . ?
C56 N8 B5 N12 1.4(4) . . . . ?
C136 C132 C127 N15 -0.5(3) . . . . ?
C136 C132 C127 C128 -174.3(2) . . . . ?
C136 C132 C131 C130 174.0(2) . . . . ?
C82 C78 C77 C76 -174.2(2) . . . . ?
C5 N5 C43 C44 78.9(3) . . . . ?
C5 N5 C43 C48 -100.2(3) . . . . ?
C5 N5 B2 N6 0.7(3) . . . . ?
C5 N5 B2 N2 -179.9(2) . . . . ?
C106 C102 C101 C100 179.2(2) . . . . ?
C157 C152 C153 C154 174.6(2) . . . . ?
C140 C139 C144 C143 4.5(4) . . . . ?
C140 C139 C144 C148 -175.9(2) . . . . ?
C94 C90 C89 C88 -175.3(2) . . . . ?
C112 N16 C115 C116 81.8(3) . . . . ?
C112 N16 C115 C120 -100.1(3) . . . . ?
C112 N16 B9 N15 3.1(3) . . . . ?
C112 N16 B9 N13 -172.1(2) . . . . ?
C25 C20 C21 C22 179.5(2) . . . . ?
C23 C24 C28 C29 68.0(3) . . . . ?
C23 C24 C28 C30 -55.1(3) . . . . ?
C98 C97 C102 C106 -178.3(2) . . . . ?
C98 C97 C102 C101 0.2(3) . . . . ?
C98 C99 C100 C101 0.9(4) . . . . ?
C3 N3 C7 C12 64.2(3) . . . . ?
C3 N3 C7 C8 -109.9(3) . . . . ?
C3 N3 B3 N4 -0.8(2) . . . . ?
C3 N3 B3 N1 175.3(2) . . . . ?
C143 C144 C148 C149 -42.3(3) . . . . ?
C143 C144 C148 C150 81.8(3) . . . . ?
C143 C142 C141 C140 3.1(4) . . . . ?
C141 C140 C145 C146 -51.3(4) . . . . ?
C141 C140 C145 C147 72.3(3) . . . . ?
C141 C142 C143 C144 -1.4(4) . . . . ?
C60 N11 C85 C86 -64.5(3) . . . . ?
C60 N11 C85 C90 111.7(2) . . . . ?
C60 N11 B5 N8 -172.9(2) . . . . ?
C60 N11 B5 N12 1.5(2) . . . . ?
C133 C128 C127 N15 2.9(3) . . . . ?
C133 C128 C127 C132 176.8(2) . . . . ?
C133 C128 C129 C130 -177.7(2) . . . . ?
C101 C102 C106 C107 48.3(3) . . . . ?
C101 C102 C106 C108 -74.4(3) . . . . ?
C36 C31 C32 C33 1.0(4) . . . . ?
C36 C31 C32 C37 -177.3(12) . . . . ?
C36 C31 C32 C37A 178.2(5) . . . . ?
C36 C35 C34 C33 0.2(4) . . . . ?
C116 C115 C120 C119 -0.4(4) . . . . ?
C116 C115 C120 C124 177.4(3) . . . . ?
C65 C66 C70 C71 55.8(3) . . . . ?
C65 C66 C70 C72 -68.3(3) . . . . ?
C109 N14 B7 O3 -177.8(2) . . . . ?
C109 N14 B7 N13 0.6(3) . . . . ?
C109 N14 B8 N17 -153.2(2) . . . . ?
C109 N14 B8 N18 23.8(4) . . . . ?
C99 C98 C103 C104 -77.3(4) . . . . ?
C99 C98 C103 C105 45.7(4) . . . . ?
C28 C24 C23 C22 -176.0(2) . . . . ?
C33 C32 C37 C38 -29(3) . . . . ?
C33 C32 C37 C39 87(2) . . . . ?
C33 C32 C37A C39A 54.1(9) . . . . ?
C33 C32 C37A C38A -70.4(9) . . . . ?
C67 C62 C63 C64 -179.3(2) . . . . ?
C35 C36 C40 C42 -30.8(4) . . . . ?
C35 C36 C40 C41 93.8(3) . . . . ?
C77 C78 C82 C83 -47.8(3) . . . . ?
C77 C78 C82 C84 76.4(3) . . . . ?
C70 C66 C65 C64 -177.0(2) . . . . ?
C16 C12 C7 N3 1.4(4) . . . . ?
C16 C12 C7 C8 175.3(2) . . . . ?
C16 C12 C11 C10 -177.6(3) . . . . ?
C148 C144 C143 C142 178.1(2) . . . . ?
C120 C115 C116 C121 -178.7(2) . . . . ?
C120 C115 C116 C117 0.7(4) . . . . ?
C47 C48 C52 C53 48.7(4) . . . . ?
C47 C48 C52 C54 -74.6(3) . . . . ?
C59 N12 C97 C102 93.0(3) . . . . ?
C59 N12 C97 C98 -85.0(3) . . . . ?
C59 N12 B5 N11 -1.6(3) . . . . ?
C59 N12 B5 N8 173.0(2) . . . . ?
B6 N9 C73 C74 117.7(3) . . . . ?
B6 N9 C73 C78 -63.2(3) . . . . ?
B6 N9 C58 C57 0.3(3) . . . . ?
B6 N7 C55 C56 -164.4(2) . . . . ?
B6 N7 B4 O2 2.0(4) . . . . ?
B6 N7 B4 N8 -175.5(2) . . . . ?
B6 N10 C57 C58 0.5(3) . . . . ?
B6 N10 C61 C62 -88.8(3) . . . . ?
B6 N10 C61 C66 87.7(3) . . . . ?
B2 N6 C31 C32 95.5(3) . . . . ?
B2 N6 C31 C36 -84.5(3) . . . . ?
B2 N6 C6 C5 1.3(3) . . . . ?
B2 N5 C43 C44 -117.6(3) . . . . ?
B2 N5 C43 C48 63.3(3) . . . . ?
B2 N5 C5 C6 0.1(3) . . . . ?
B2 N2 C1 C2 169.2(2) . . . . ?
B2 N2 B1 O1 -8.6(4) . . . . ?
B2 N2 B1 N1 169.7(2) . . . . ?
C52 C48 C47 C46 174.2(3) . . . . ?
C40 C36 C35 C34 179.8(3) . . . . ?
B7 N14 C109 C110 -18.9(3) . . . . ?
B7 N14 B8 N17 45.0(4) . . . . ?
B7 N14 B8 N18 -137.9(3) . . . . ?
B7 N13 C110 C109 -29.3(3) . . . . ?
B7 N13 B9 N15 -21.6(4) . . . . ?
B7 N13 B9 N16 152.4(3) . . . . ?
C110 N13 B7 O3 -163.5(2) . . . . ?
C110 N13 B7 N14 18.1(3) . . . . ?
C110 N13 B9 N15 174.0(2) . . . . ?
C110 N13 B9 N16 -12.0(4) . . . . ?
C119 C118 C117 C116 0.1(4) . . . . ?
C119 C120 C124 C125 33.8(4) . . . . ?
C119 C120 C124 C126 -89.2(4) . . . . ?
B8 N14 C109 C110 175.5(2) . . . . ?
B8 N14 B7 O3 -14.2(4) . . . . ?
B8 N14 B7 N13 164.2(2) . . . . ?
B8 N17 C151 C156 -117.1(3) . . . . ?
B8 N17 C151 C152 63.1(3) . . . . ?
B8 N17 C113 C114 1.1(3) . . . . ?
B8 N18 C114 C113 0.0(3) . . . . ?
B8 N18 C139 C144 82.0(3) . . . . ?
B8 N18 C139 C140 -94.8(3) . . . . ?
C13 C8 C9 C10 175.8(3) . . . . ?
B4 N7 C55 C56 24.8(2) . . . . ?
B4 N7 B6 N9 -29.6(4) . . . . ?
B4 N7 B6 N10 153.4(2) . . . . ?
B4 N8 C56 C55 30.3(2) . . . . ?
B4 N8 B5 N11 -4.2(4) . . . . ?
B4 N8 B5 N12 -177.4(2) . . . . ?
C121 C116 C117 C118 178.9(3) . . . . ?
C117 C118 C119 C120 0.3(4) . . . . ?
C117 C116 C121 C123 -43.3(4) . . . . ?
C117 C116 C121 C122 81.1(3) . . . . ?
B1 N2 C1 C2 -22.9(2) . . . . ?
B1 N2 B2 N6 -146.0(2) . . . . ?
B1 N2 B2 N5 34.8(4) . . . . ?
B1 N1 C2 C1 -31.6(2) . . . . ?
B1 N1 B3 N4 170.3(2) . . . . ?
B1 N1 B3 N3 -4.9(4) . . . . ?
C145 C140 C141 C142 -180.0(3) . . . . ?
C37 C32 C33 C34 177.5(13) . . . . ?
B9 N15 C127 C128 -81.1(3) . . . . ?
B9 N15 C127 C132 104.9(3) . . . . ?
B9 N15 C111 C112 2.8(3) . . . . ?
B9 N13 B7 O3 30.1(4) . . . . ?
B9 N13 B7 N14 -148.3(2) . . . . ?
B9 N13 C110 C109 138.8(2) . . . . ?
B9 N16 C115 C116 -101.1(3) . . . . ?
B9 N16 C115 C120 77.0(3) . . . . ?
B9 N16 C112 C111 -1.6(3) . . . . ?
C103 C98 C99 C100 -176.4(3) . . . . ?
B3 N4 C19 C20 -83.4(3) . . . . ?
B3 N4 C19 C24 99.0(3) . . . . ?
B3 N4 C4 C3 -0.1(3) . . . . ?
B3 N1 C2 C1 147.1(2) . . . . ?
B3 N1 B1 O1 17.8(4) . . . . ?
B3 N1 B1 N2 -160.4(2) . . . . ?
B3 N3 C7 C12 -119.2(3) . . . . ?
B3 N3 C7 C8 66.8(4) . . . . ?
B3 N3 C3 C4 0.8(3) . . . . ?
B5 N11 C85 C86 121.4(3) . . . . ?
B5 N11 C85 C90 -62.4(3) . . . . ?
B5 N11 C60 C59 -0.9(3) . . . . ?
B5 N8 C56 C55 -148.8(2) . . . . ?
B5 N8 B4 O2 -13.8(4) . . . . ?
B5 N8 B4 N7 163.6(2) . . . . ?
B5 N12 C97 C102 -99.4(3) . . . . ?
B5 N12 C97 C98 82.5(3) . . . . ?
B5 N12 C59 C60 1.2(3) . . . . ?
C124 C120 C119 C118 -177.9(3) . . . . ?
C37A C32 C33 C34 -177.9(5) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.9666 -4.4861 -40.6797 0.1940 0.8113 0.5516
-20.3351 19.9248 -0.4926 0.1435 0.5972 -0.7891
5.1633 9.0616 40.1918 -0.1590 -0.6654 -0.7293
21.7311 -17.9903 9.8967 -0.1820 -0.7584 0.6259
-12.1664 -21.7435 9.8338 0.5838 -0.4480 0.6771
16.6918 -16.2314 -32.2584 -0.1832 0.1397 0.9731
25.7157 12.9822 -34.2206 -0.7917 0.6069 -0.0694
12.2474 21.7234 -9.9665 -0.5855 0.4493 -0.6748
-8.7426 20.3002 21.7030 -0.0623 0.0485 -0.9969
-23.7218 9.7617 40.4236 0.4388 -0.3357 -0.8335
-28.1462 -7.6420 40.1306 0.7785 -0.5966 -0.1952
-31.7573 -15.4047 15.2824 0.9163 -0.2197 0.3350
-31.5058 9.6661 34.7319 0.5927 -0.1415 -0.7929
27.5169 13.9687 13.4331 -0.7508 -0.3110 -0.5828
41.8660 -6.2540 -12.5222 -0.8157 -0.3387 0.4689
-27.7221 -13.8819 -13.3044 0.7541 0.3123 0.5777
-41.3315 -3.7692 0.4478 0.9234 0.3830 0.0271
5.9800 -19.6911 -24.3131 0.1066 0.0434 0.9933
-36.3193 12.0198 18.7649 0.6294 0.2616 -0.7317
