#------------------------------------------------------------------------------
#$Date: 2022-06-03 01:16:54 +0300 (Fri, 03 Jun 2022) $
#$Revision: 275751 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567063.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_1567063
loop_
_publ_author_name
'Mandal, Sukhendu'
'Das, Anish Kumar'
'Biswas, Sourav'
'Wani, Vaibhav Shridhar'
'Nair, Akhil S.'
'Pathak, Biswarup'
_publ_section_title
;
 [Cu18H3(S-Adm)12(PPh3)4Cl2]: Fusion of Platonic and Johnson Solids
 Through Cu(0) Center and Its Photophysical Properties
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02544B
_journal_year                    2022
_chemical_formula_moiety         'C192 H242 Cl2 Cu18 P4 S12'
_chemical_formula_sum            'C192 H242 Cl2 Cu18 P4 S12'
_chemical_formula_weight         4273.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-10-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-05 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.5215(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.2184(2)
_cell_length_b                   47.4362(6)
_cell_length_c                   24.0097(3)
_cell_measurement_reflns_used    27829
_cell_measurement_temperature    173.00(2)
_cell_measurement_theta_max      76.0220
_cell_measurement_theta_min      2.8260
_cell_volume                     21520.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  81.00   1.00    2.34    --   48.45-111.00-149.00   46
  2  ω    -79.00 -52.00   1.00    9.35    --  -86.25 111.00 -56.00   27
  3  ω    -41.00 -14.00   1.00    9.35    --  -86.25 111.00 -56.00   27
  4  ω   -157.00 -88.00   1.00    9.35    --  -86.25-111.00-149.00   69
  5  ω    106.00 142.00   1.00    9.35    --  106.49 111.00 -56.00   36
  6  ω    145.00 176.00   1.00    9.35    --  106.49 111.00 -56.00   31
  7  ω    -82.00  -2.00   1.00    2.34    --  -48.45 111.00 -56.00   80
  8  ω   -119.00 -74.00   1.00    2.34    --  -48.45-125.00 -30.00   45
  9  ω    -27.00  26.00   1.00    2.34    --  -48.45  19.00-150.00   53
 10  ω   -119.00 -73.00   1.00    2.34    --  -48.45-125.00   0.00   46
 11  ω    -86.00 -13.00   1.00    9.35    --  -86.25 125.00  90.00   73
 12  ω     34.00 110.00   1.00    9.35    --  106.49-125.00 -30.00   76
 13  ω     41.00  66.00   1.00    9.35    --  106.49 -57.00 -30.00   25
 14  ω     38.00  65.00   1.00    9.35    --  106.49 -57.00  30.00   27
 15  ω     34.00  66.00   1.00    9.35    --  106.49 -57.00  60.00   32
 16  ω     34.00  66.00   1.00    9.35    --  106.49 -57.00-150.00   32
 17  ω     34.00  92.00   1.00    9.35    --  106.49 -99.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0454069000
_diffrn_orient_matrix_UB_12      0.0072642000
_diffrn_orient_matrix_UB_13      -0.0580023000
_diffrn_orient_matrix_UB_21      -0.0032368000
_diffrn_orient_matrix_UB_22      0.0309850000
_diffrn_orient_matrix_UB_23      0.0183627000
_diffrn_orient_matrix_UB_31      0.0676731000
_diffrn_orient_matrix_UB_32      0.0063686000
_diffrn_orient_matrix_UB_33      -0.0236238000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            136476
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             8808
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2065
_refine_ls_number_reflns         37748
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0534
_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)+(0.0388P)²+45.2910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28836
_reflns_number_total             37748
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02544b3.cif
_cod_data_source_block           211013f_auto
_cod_database_code               1567063
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CuPC
_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.
;
_reflns_odcompleteness_completeness 93.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C22 \\sim C24 \\sim C62 \\sim C75 \\sim C116 \\sim C160 \\sim C165: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
3.a Ternary CH refined with riding coordinates:
 C6(H3), C20(H10), C26(H13), C30(H15), C44(H22), C48(H24), C50(H25), C52(H26),
 C74(H37), C94(H47), C102(H51), C114(H57), C120(H60), C130(H65), C172(H86),
 C180(H90), C190(H95), C25(H101), C101(H102), C105(H106), C27(H109), C113(H114),
  C57(H115), C15(H121), C127(H128), C2(H129), C67(H135), C135(H136), C69(H139),
 C139(H140), C71(H143), C19(H153), C157(H158), C79(H159), C175(H176), C189(H190)
3.b Secondary CH2 refined with riding coordinates:
 C14(H7A,H7B), C18(H9A,H9B), C24(H12A,H12B), C28(H14A,H14B), C32(H16A,H16B),
 C54(H27A,H27B), C58(H29A,H29B), C64(H32A,H32B), C66(H33A,H33B), C70(H35A,H35B),
  C72(H36A,H36B), C76(H38A,H38B), C78(H39A,H39B), C80(H40A,H40B), C88(H44A,
 H44B), C90(H45A,H45B), C92(H46A,H46B), C98(H49A,H49B), C100(H50A,H50B),
 C110(H55A,H55B), C112(H56A,H56B), C118(H59A,H59B), C122(H61A,H61B), C124(H62A,
 H62B), C128(H64A,H64B), C134(H67A,H67B), C138(H69A,H69B), C144(H72A,H72B),
 C148(H74A,H74B), C162(H81A,H81B), C164(H82A,H82B), C166(H83A,H83B), C168(H84A,
 H84B), C178(H89A,H89B), C186(H93A,H93B), C3(H97A,H97B), C49(H99A,H99B),
 C99(H10A,H10B), C51(H10C,H10D), C103(H10E,H10F), C107(H10G,H10H), C111(H11A,
 H11B), C29(H11C,H11D), C59(H11E,H11F), C119(H12C,H12D), C121(H12E,H12F),
 C61(H12G,H12H), C125(H12I,H12J), C63(H12K,H12L), C129(H13A,H13B), C131(H13C,
 H13D), C33(H13E,H13F), C133(H13G,H13H), C17(H13I,H13J), C35(H14C,H14D),
 C141(H14E,H14F), C143(H14G,H14H), C145(H14I,H14J), C73(H14K,H14L), C151(H15A,
 H15B), C153(H15C,H15D), C39(H15E,H15F), C159(H16C,H16D), C167(H16E,H16F),
 C169(H17A,H17B), C173(H17C,H17D), C179(H18A,H18B), C181(H18C,H18D), C91(H18E,
 H18F), C183(H18G,H18H), C187(H18I,H18J)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H2), C10(H5), C22(H11), C34(H17), C38(H19), C42(H21), C46(H23), C62(H31),
 C82(H41), C86(H43), C96(H48), C106(H53), C126(H63), C136(H68), C140(H70),
 C142(H71), C146(H73), C150(H75), C154(H77), C158(H79), C160(H80), C170(H85),
 C174(H87), C176(H88), C182(H91), C192(H96), C13(H105), C53(H107), C55(H111),
 C7(H113), C115(H116), C117(H118), C123(H124), C31(H125), C65(H131), C9(H145),
 C37(H149), C75(H151), C77(H155), C155(H156), C5(H161), C161(H162), C81(H163),
 C163(H164), C41(H165), C165(H166), C83(H167), C21(H169), C85(H171), C171(H172),
  C43(H173), C87(H175), C11(H177), C89(H179), C45(H181), C23(H185), C185(H186),
 C93(H187), C47(H189), C95(H191), C191(H192)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.886
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Cu19 Cu 0.57557(3) 0.40980(2) 0.85567(3) 0.03236(14) Uani 1 1 d . . . . .
Cu20 Cu 0.10323(4) 0.36195(2) 0.60539(3) 0.04656(17) Uani 1 1 d . . . . .
Cu3 Cu 0.11164(3) 0.38434(2) 0.71003(3) 0.04012(15) Uani 1 1 d . . . . .
Cu4 Cu 0.16852(3) 0.43173(2) 0.82880(3) 0.03512(14) Uani 1 1 d . . . . .
Cu Cu 0.33912(3) 0.37768(2) 0.69448(3) 0.03345(14) Uani 1 1 d . . . . .
Cu6 Cu 0.42649(3) 0.28810(2) 0.62055(3) 0.03607(14) Uani 1 1 d . . . . .
Cu7 Cu 0.40611(3) 0.32761(2) 0.70140(3) 0.04298(16) Uani 1 1 d . . . . .
Cu8 Cu 0.26264(3) 0.34116(2) 0.63446(3) 0.03430(14) Uani 1 1 d . . . . .
Cu9 Cu 0.27530(3) 0.37257(2) 0.77461(3) 0.03819(15) Uani 1 1 d . . . . .
Cu10 Cu 0.36820(3) 0.41549(2) 0.82229(3) 0.03583(14) Uani 1 1 d . . . . .
Cu11 Cu 0.28579(3) 0.42882(2) 0.73048(3) 0.03885(15) Uani 1 1 d . . . . .
Cu12 Cu 0.18993(3) 0.38495(2) 0.49560(3) 0.03546(14) Uani 1 1 d . . . . .
Cu13 Cu 0.57437(3) 0.38264(2) 0.71259(3) 0.04071(15) Uani 1 1 d . . . . .
Cu14 Cu 0.37929(3) 0.36785(2) 0.60257(3) 0.03507(14) Uani 1 1 d . . . . .
Cu15 Cu 0.54132(4) 0.34741(2) 0.62318(3) 0.04369(16) Uani 1 1 d . . . . .
Cu16 Cu 0.42776(3) 0.41517(2) 0.72405(3) 0.03819(15) Uani 1 1 d . . . . .
Cu17 Cu 0.43426(4) 0.36969(2) 0.80661(3) 0.05288(19) Uani 1 1 d . . . . .
Cu18 Cu 0.25269(3) 0.40160(2) 0.60776(3) 0.03747(15) Uani 1 1 d . . . . .
S1 S 0.17138(5) 0.38566(2) 0.79810(5) 0.0339(2) Uani 1 1 d . . . . .
S2 S 0.50120(6) 0.34749(2) 0.75007(5) 0.0373(2) Uani 1 1 d . . . . .
S3 S 0.44235(6) 0.33079(2) 0.57770(4) 0.0358(2) Uani 1 1 d . . . . .
S4 S 0.27746(5) 0.44502(2) 0.82118(5) 0.0352(2) Uani 1 1 d . . . . .
S5 S 0.64575(6) 0.36213(3) 0.66172(5) 0.0426(3) Uani 1 1 d . . . . .
S6 S 0.18652(5) 0.41613(2) 0.66741(4) 0.0322(2) Uani 1 1 d . . . . .
S7 S 0.46907(5) 0.40299(2) 0.87752(4) 0.0366(2) Uani 1 1 d . . . . .
S8 S 0.30335(5) 0.39347(2) 0.53397(5) 0.0352(2) Uani 1 1 d . . . . .
S9 S 0.32683(6) 0.29910(2) 0.65254(5) 0.0384(2) Uani 1 1 d . . . . .
S10 S 0.54412(5) 0.41930(2) 0.76039(4) 0.0321(2) Uani 1 1 d . . . . .
S11 S 0.01597(6) 0.37326(3) 0.64706(5) 0.0454(3) Uani 1 1 d . . . . .
S12 S 0.17806(5) 0.34703(2) 0.55490(5) 0.0360(2) Uani 1 1 d . . . . .
P1 P 0.68051(6) 0.41373(3) 0.91044(5) 0.0381(3) Uani 1 1 d . . . . .
P2 P 0.11765(6) 0.39908(3) 0.41773(5) 0.0396(3) Uani 1 1 d . . . . .
P3 P 0.08448(6) 0.45352(3) 0.86387(6) 0.0462(3) Uani 1 1 d . . . . .
P4 P 0.47764(6) 0.24704(2) 0.61005(5) 0.0380(3) Uani 1 1 d . . . . .
C1 C 0.5767(2) 0.45481(9) 0.74444(18) 0.0319(9) Uani 1 1 d . . . . .
C2 C 0.6767(3) 0.36810(13) 0.9791(2) 0.0677(16) Uani 1 1 d . . . . .
H2 H 0.653001 0.359725 0.944933 0.081 Uiso 1 1 calc R U . . .
C3 C 0.1676(4) 0.27787(13) 0.4484(3) 0.0687(17) Uani 1 1 d . . . . .
H3 H 0.203360 0.270864 0.426179 0.082 Uiso 1 1 calc R U . . .
C4 C 0.4481(2) 0.32711(9) 0.50136(18) 0.0359(10) Uani 1 1 d . . . . .
C5 C 0.1533(4) 0.43170(15) 1.0283(3) 0.082(2) Uani 1 1 d . . . . .
H5 H 0.197950 0.430586 1.052878 0.098 Uiso 1 1 calc R U . . .
C6 C 0.3443(2) 0.42633(9) 0.51376(19) 0.0341(9) Uani 1 1 d . . . . .
C7 C 0.6448(3) 0.50866(11) 0.7816(2) 0.0513(13) Uani 1 1 d . . . . .
H7A H 0.661038 0.527766 0.773408 0.062 Uiso 1 1 calc R U . . .
H7B H 0.657152 0.505428 0.822966 0.062 Uiso 1 1 calc R U . . .
C8 C 0.4399(3) 0.23426(9) 0.53966(19) 0.0395(10) Uani 1 1 d . . . . .
C9 C 0.0260(3) 0.31855(13) 0.6899(3) 0.0747(19) Uani 1 1 d . . . . .
H9A H 0.054498 0.326202 0.725149 0.090 Uiso 1 1 calc R U . . .
H9B H 0.058450 0.313975 0.663541 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3389(3) 0.47878(10) 0.5108(2) 0.0450(11) Uani 1 1 d . . . . .
H10 H 0.312539 0.495709 0.520496 0.054 Uiso 1 1 calc R U . . .
C11 C -0.1151(3) 0.40873(14) 0.4347(3) 0.0713(13) Uani 1 1 d . U . . .
H11 H -0.163076 0.410866 0.438656 0.086 Uiso 1 1 calc R U . . .
C12 C 0.1802(2) 0.47348(9) 0.6396(2) 0.0405(10) Uani 1 1 d . . . . .
H12A H 0.217619 0.470105 0.616933 0.049 Uiso 1 1 calc R U . . .
H12B H 0.203437 0.477329 0.679143 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0986(3) 0.26565(11) 0.5235(3) 0.0615(15) Uani 1 1 d . . . . .
H13 H 0.088993 0.250766 0.550647 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6574(2) 0.45682(10) 0.7642(2) 0.0391(10) Uani 1 1 d . . . . .
H14A H 0.681633 0.442603 0.744359 0.047 Uiso 1 1 calc R U . . .
H14B H 0.669908 0.453259 0.805480 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1452(3) 0.31307(11) 0.8902(3) 0.0586(15) Uani 1 1 d . . . . .
H15 H 0.155242 0.292912 0.882445 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3039(2) 0.45205(9) 0.52886(19) 0.0374(10) Uani 1 1 d . . . . .
H16A H 0.304605 0.452471 0.570189 0.045 Uiso 1 1 calc R U . . .
H16B H 0.253986 0.451080 0.509184 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8223(3) 0.39685(14) 0.9163(3) 0.0675(17) Uani 1 1 d . . . . .
H17 H 0.829954 0.402669 0.954845 0.081 Uiso 1 1 calc R U . . .
C18 C 0.2899(2) 0.27483(9) 0.70028(18) 0.0342(9) Uani 1 1 d . . . . .
C19 C 0.8666(3) 0.37649(14) 0.8388(3) 0.0674(17) Uani 1 1 d . . . . .
H19 H 0.904443 0.368287 0.823953 0.081 Uiso 1 1 calc R U . . .
C20 C 0.1467(2) 0.36233(10) 0.8536(2) 0.0375(10) Uani 1 1 d . . . . .
C21 C 0.4518(5) 0.17364(15) 0.7296(3) 0.092(3) Uani 1 1 d . . . . .
H21 H 0.448762 0.158405 0.754748 0.110 Uiso 1 1 calc R U . . .
C22 C 0.1351(3) 0.49923(11) 0.6155(2) 0.0535(13) Uani 1 1 d . . . . .
H22 H 0.165729 0.516313 0.616480 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4965(5) 0.19523(17) 0.7460(3) 0.095(2) Uani 1 1 d . . . . .
H23 H 0.523996 0.195350 0.783171 0.114 Uiso 1 1 calc R U . . .
C24 C 0.6807(2) 0.48677(10) 0.7505(2) 0.0417(11) Uani 1 1 d . . . . .
H24 H 0.733109 0.488412 0.762979 0.050 Uiso 1 1 calc R U . . .
C25 C 0.0534(3) 0.46676(13) 0.5527(2) 0.0577(14) Uani 1 1 d . . . . .
H25 H 0.030496 0.462789 0.512646 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5824(2) 0.48968(10) 0.6676(2) 0.0431(11) Uani 1 1 d . . . . .
H26 H 0.570079 0.493272 0.625878 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7225(3) 0.36823(12) 0.5765(3) 0.0581(14) Uani 1 1 d . . . . .
H27A H 0.692244 0.353692 0.554561 0.070 Uiso 1 1 calc R U . . .
H27B H 0.760999 0.358555 0.602576 0.070 Uiso 1 1 calc R U . . .
C28 C 0.6787(2) 0.38574(10) 0.6105(2) 0.0401(10) Uani 1 1 d . . . . .
C29 C -0.0036(3) 0.47162(14) 0.5882(3) 0.0638(16) Uani 1 1 d . . . . .
H29A H -0.033627 0.454605 0.587216 0.077 Uiso 1 1 calc R U . . .
H29B H -0.034079 0.487605 0.572499 0.077 Uiso 1 1 calc R U . . .
C30 C 0.4535(2) 0.39587(10) 0.95031(18) 0.0362(10) Uani 1 1 d . . . . .
C31 C -0.0672(3) 0.39667(13) 0.4779(3) 0.0641(12) Uani 1 1 d . U . . .
H31 H -0.081865 0.390311 0.511436 0.077 Uiso 1 1 calc R U . . .
C32 C 0.5402(2) 0.47656(9) 0.7759(2) 0.0381(10) Uani 1 1 d . . . . .
H32A H 0.552241 0.473132 0.817222 0.046 Uiso 1 1 calc R U . . .
H32B H 0.488203 0.475032 0.764101 0.046 Uiso 1 1 calc R U . . .
C33 C 0.3929(3) 0.53003(12) 0.8159(3) 0.0660(16) Uani 1 1 d . . . . .
H33A H 0.407558 0.523737 0.780469 0.079 Uiso 1 1 calc R U . . .
H33B H 0.412558 0.549114 0.825113 0.079 Uiso 1 1 calc R U . . .
C34 C 0.5615(2) 0.32066(9) 0.78830(19) 0.0400(10) Uani 1 1 d . . . . .
C35 C 0.0984(4) 0.35585(13) 0.9616(3) 0.0728(19) Uani 1 1 d . . . . .
H35A H 0.088930 0.375819 0.969612 0.087 Uiso 1 1 calc R U . . .
H35B H 0.086894 0.344168 0.992884 0.087 Uiso 1 1 calc R U . . .
C36 C 0.3439(2) 0.26853(10) 0.7540(2) 0.0405(10) Uani 1 1 d . . . . .
H36A H 0.386772 0.259942 0.743730 0.049 Uiso 1 1 calc R U . . .
H36B H 0.357868 0.286267 0.774748 0.049 Uiso 1 1 calc R U . . .
C37 C 0.4597(4) 0.36020(14) 1.0275(2) 0.0731(18) Uani 1 1 d . . . . .
H37 H 0.473248 0.340359 1.038671 0.088 Uiso 1 1 calc R U . . .
C38 C 0.2249(2) 0.28884(9) 0.71702(19) 0.0370(10) Uani 1 1 d . . . . .
H38A H 0.239169 0.306468 0.738135 0.044 Uiso 1 1 calc R U . . .
H38B H 0.190208 0.293675 0.682588 0.044 Uiso 1 1 calc R U . . .
C39 C 0.4028(4) 0.41431(15) 1.0513(3) 0.087(2) Uani 1 1 d . . . . .
H39A H 0.392420 0.411539 1.089871 0.105 Uiso 1 1 calc R U . . .
H39B H 0.389153 0.433790 1.039163 0.105 Uiso 1 1 calc R U . . .
C40 C 0.5577(2) 0.45993(10) 0.68046(19) 0.0398(10) Uani 1 1 d . . . . .
H40A H 0.505849 0.458281 0.667678 0.048 Uiso 1 1 calc R U . . .
H40B H 0.581060 0.445685 0.660039 0.048 Uiso 1 1 calc R U . . .
C41 C 0.8763(3) 0.38491(16) 0.8944(3) 0.081(2) Uani 1 1 d . . . . .
H41 H 0.921260 0.382412 0.918053 0.097 Uiso 1 1 calc R U . . .
C42 C 0.6974(2) 0.45113(11) 0.9261(2) 0.0435(11) Uani 1 1 d . . . . .
C43 C 0.6921(4) 0.35181(14) 1.0277(3) 0.085(2) Uani 1 1 d . . . . .
H43 H 0.680209 0.332352 1.026605 0.102 Uiso 1 1 calc R U . . .
C44 C 0.4580(3) 0.35624(10) 0.4764(2) 0.0442(11) Uani 1 1 d . . . . .
H44A H 0.417876 0.368613 0.480852 0.053 Uiso 1 1 calc R U . . .
H44B H 0.502135 0.364943 0.496918 0.053 Uiso 1 1 calc R U . . .
C45 C -0.0713(5) 0.32844(16) 0.6102(3) 0.106(3) Uani 1 1 d . . . . .
H45A H -0.040843 0.323595 0.582501 0.127 Uiso 1 1 calc R U . . .
H45B H -0.106148 0.342728 0.592952 0.127 Uiso 1 1 calc R U . . .
C46 C 0.4211(2) 0.42761(9) 0.5457(2) 0.0370(10) Uani 1 1 d . . . . .
H46A H 0.447360 0.410723 0.536827 0.044 Uiso 1 1 calc R U . . .
H46B H 0.422129 0.428052 0.587045 0.044 Uiso 1 1 calc R U . . .
C47 C -0.1106(7) 0.30137(19) 0.6259(4) 0.128(4) Uani 1 1 d . . . . .
H47 H -0.141110 0.293611 0.591065 0.154 Uiso 1 1 calc R U . . .
C48 C -0.0188(2) 0.43076(11) 0.7794(2) 0.0453(12) Uani 1 1 d . . . . .
H48 H 0.018602 0.419537 0.770557 0.054 Uiso 1 1 calc R U . . .
C49 C 0.3995(3) 0.51913(13) 0.9187(2) 0.0682(17) Uani 1 1 d . . . . .
H49A H 0.418539 0.505812 0.949498 0.082 Uiso 1 1 calc R U . . .
H49B H 0.418620 0.538115 0.929702 0.082 Uiso 1 1 calc R U . . .
C50 C 0.3425(2) 0.42568(10) 0.45005(18) 0.0376(10) Uani 1 1 d . . . . .
H50A H 0.292871 0.424581 0.429792 0.045 Uiso 1 1 calc R U . . .
H50B H 0.367892 0.408776 0.440116 0.045 Uiso 1 1 calc R U . . .
C51 C 0.0529(3) 0.34693(14) 0.9058(3) 0.0697(19) Uani 1 1 d . . . . .
H51 H 0.001826 0.349135 0.908473 0.084 Uiso 1 1 calc R U . . .
C52 C 0.3115(2) 0.48082(9) 0.8397(2) 0.0389(10) Uani 1 1 d . . . . .
C53 C 0.4437(4) 0.20953(12) 0.4535(2) 0.0640(17) Uani 1 1 d . . . . .
H53 H 0.469886 0.199474 0.429961 0.077 Uiso 1 1 calc R U . . .
C54 C -0.0053(2) 0.44883(11) 0.8250(2) 0.0461(12) Uani 1 1 d . . . . .
C55 C 0.2898(3) 0.22119(11) 0.7600(3) 0.0610(15) Uani 1 1 d . . . . .
H55A H 0.268912 0.208139 0.784608 0.073 Uiso 1 1 calc R U . . .
H55B H 0.331978 0.211998 0.749796 0.073 Uiso 1 1 calc R U . . .
C56 C 0.2685(3) 0.24749(10) 0.6682(2) 0.0461(11) Uani 1 1 d . . . . .
H56A H 0.310604 0.238650 0.657069 0.055 Uiso 1 1 calc R U . . .
H56B H 0.233700 0.251540 0.633402 0.055 Uiso 1 1 calc R U . . .
C57 C 0.7545(3) 0.38749(13) 0.5357(3) 0.0657(16) Uani 1 1 d . . . . .
H57 H 0.783987 0.375961 0.513987 0.079 Uiso 1 1 calc R U . . .
C58 C 0.0245(3) 0.40293(11) 0.4230(2) 0.0468(10) Uani 1 1 d . U . . .
C59 C 0.4968(3) 0.41616(13) 0.9917(2) 0.0650(16) Uani 1 1 d . . . . .
H59A H 0.483565 0.435836 0.980867 0.078 Uiso 1 1 calc R U . . .
H59B H 0.547825 0.413707 0.991084 0.078 Uiso 1 1 calc R U . . .
C60 C 0.4617(3) 0.35330(11) 0.4136(2) 0.0488(12) Uani 1 1 d . . . . .
H60 H 0.468333 0.372329 0.397383 0.059 Uiso 1 1 calc R U . . .
C61 C 0.1899(3) 0.32186(12) 0.9458(3) 0.0616(15) Uani 1 1 d . . . . .
H61A H 0.179002 0.309772 0.976678 0.074 Uiso 1 1 calc R U . . .
H61B H 0.240656 0.319533 0.944001 0.074 Uiso 1 1 calc R U . . .
C62 C 0.0981(2) 0.44119(10) 0.5769(2) 0.0430(11) Uani 1 1 d . . . . .
H62A H 0.067590 0.424327 0.575892 0.052 Uiso 1 1 calc R U . . .
H62B H 0.134657 0.437305 0.553720 0.052 Uiso 1 1 calc R U . . .
C63 C -0.1284(3) 0.46247(15) 0.8051(3) 0.0703(18) Uani 1 1 d . . . . .
H63 H -0.166618 0.472921 0.814769 0.084 Uiso 1 1 calc R U . . .
C64 C 0.3919(3) 0.34045(13) 0.3829(2) 0.0618(15) Uani 1 1 d . . . . .
H64A H 0.351899 0.352838 0.387514 0.074 Uiso 1 1 calc R U . . .
H64B H 0.392688 0.338777 0.341872 0.074 Uiso 1 1 calc R U . . .
C65 C 0.6328(3) 0.27740(12) 0.7786(2) 0.0618(15) Uani 1 1 d . . . . .
H65 H 0.645650 0.263286 0.751204 0.074 Uiso 1 1 calc R U . . .
C66 C 0.1417(2) 0.31518(9) 0.51512(19) 0.0390(10) Uani 1 1 d . . . . .
C67 C 0.1000(4) 0.28547(14) 0.4080(3) 0.086(2) Uani 1 1 d . . . . .
H67A H 0.081759 0.268772 0.385158 0.103 Uiso 1 1 calc R U . . .
H67B H 0.109695 0.300494 0.381777 0.103 Uiso 1 1 calc R U . . .
C68 C -0.0851(3) 0.42853(12) 0.7464(2) 0.0529(13) Uani 1 1 d . . . . .
H68 H -0.093201 0.416036 0.714951 0.063 Uiso 1 1 calc R U . . .
C69 C 0.6995(3) 0.29275(15) 0.8078(3) 0.0782(19) Uani 1 1 d . . . . .
H69A H 0.733971 0.278981 0.827788 0.094 Uiso 1 1 calc R U . . .
H69B H 0.721727 0.302624 0.779192 0.094 Uiso 1 1 calc R U . . .
C70 C 0.3683(3) 0.23882(10) 0.5207(2) 0.0504(12) Uani 1 1 d . . . . .
H70 H 0.341622 0.249092 0.543528 0.060 Uiso 1 1 calc R U . . .
C71 C 0.1490(3) 0.43985(13) 0.9725(2) 0.0630(15) Uani 1 1 d . . . . .
H71 H 0.191124 0.444039 0.958744 0.076 Uiso 1 1 calc R U . . .
C72 C 0.2821(3) 0.50135(10) 0.7923(2) 0.0478(12) Uani 1 1 d . . . . .
H72A H 0.229762 0.501690 0.786996 0.057 Uiso 1 1 calc R U . . .
H72B H 0.295484 0.495059 0.756429 0.057 Uiso 1 1 calc R U . . .
C73 C 0.0227(3) 0.43473(16) 0.9568(3) 0.079(2) Uani 1 1 d . . . . .
H73 H -0.022011 0.435738 0.932245 0.095 Uiso 1 1 calc R U . . .
C74 C 0.6624(2) 0.49199(11) 0.6867(2) 0.0459(12) Uani 1 1 d . . . . .
H74A H 0.678604 0.511000 0.677803 0.055 Uiso 1 1 calc R U . . .
H74B H 0.686518 0.477915 0.666454 0.055 Uiso 1 1 calc R U . . .
C75 C 0.7421(4) 0.39215(14) 1.0781(3) 0.079(2) Uani 1 1 d . . . . .
H75 H 0.764178 0.400677 1.112616 0.094 Uiso 1 1 calc R U . . .
C76 C 0.1334(2) 0.44739(9) 0.63778(18) 0.0350(10) Uani 1 1 d . . . . .
C77 C 0.1026(3) 0.50645(13) 0.9206(3) 0.0676(16) Uani 1 1 d . . . . .
H77 H 0.110295 0.496378 0.955354 0.081 Uiso 1 1 calc R U . . .
C78 C 0.6951(2) 0.39602(10) 0.9793(2) 0.0431(11) Uani 1 1 d . . . . .
C79 C 0.1954(4) 0.34532(15) 0.3136(3) 0.087(2) Uani 1 1 d . . . . .
H79 H 0.241196 0.339494 0.308703 0.104 Uiso 1 1 calc R U . . .
C80 C 0.0030(3) 0.39397(11) 0.4715(2) 0.0513(10) Uani 1 1 d . U . . .
H80 H 0.036549 0.385826 0.501113 0.062 Uiso 1 1 calc R U . . .
C81 C 0.5034(4) 0.37985(17) 1.0684(3) 0.081(2) Uani 1 1 d . . . . .
H81A H 0.554239 0.377079 1.067481 0.097 Uiso 1 1 calc R U . . .
H81B H 0.495774 0.375904 1.107360 0.097 Uiso 1 1 calc R U . . .
C82 C 0.1283(3) 0.29234(10) 0.5563(2) 0.0466(11) Uani 1 1 d . . . . .
H82A H 0.094006 0.299271 0.579329 0.056 Uiso 1 1 calc R U . . .
H82B H 0.172985 0.287709 0.582250 0.056 Uiso 1 1 calc R U . . .
C83 C 0.3823(4) 0.36414(15) 1.0282(3) 0.0760(19) Uani 1 1 d . . . . .
H83A H 0.354242 0.350666 1.001659 0.091 Uiso 1 1 calc R U . . .
H83B H 0.372927 0.360332 1.066691 0.091 Uiso 1 1 calc R U . . .
C84 C 0.5454(2) 0.51123(10) 0.6988(2) 0.0495(12) Uani 1 1 d . . . . .
H84A H 0.559575 0.530493 0.689551 0.059 Uiso 1 1 calc R U . . .
H84B H 0.493485 0.509547 0.686571 0.059 Uiso 1 1 calc R U . . .
C85 C 0.6122(3) 0.22163(13) 0.6192(3) 0.0744(19) Uani 1 1 d . . . . .
H85 H 0.589063 0.204094 0.621578 0.089 Uiso 1 1 calc R U . . .
C86 C 0.3114(3) 0.24834(11) 0.7916(2) 0.0520(13) Uani 1 1 d . . . . .
H86 H 0.346768 0.244124 0.826562 0.062 Uiso 1 1 calc R U . . .
C87 C 0.0790(4) 0.53677(15) 0.8212(4) 0.092(2) Uani 1 1 d . . . . .
H87 H 0.070762 0.547062 0.786660 0.111 Uiso 1 1 calc R U . . .
C88 C 0.7465(2) 0.39242(10) 0.8260(2) 0.0402(11) Uani 1 1 d . . . . .
H88 H 0.702108 0.395397 0.801907 0.048 Uiso 1 1 calc R U . . .
C89 C -0.0616(5) 0.2986(2) 0.7443(4) 0.119(4) Uani 1 1 d . . . . .
H89A H -0.086361 0.281374 0.753390 0.142 Uiso 1 1 calc R U . . .
H89B H -0.033739 0.306152 0.779946 0.142 Uiso 1 1 calc R U . . .
C90 C 0.4560(2) 0.45456(10) 0.5270(2) 0.0443(11) Uani 1 1 d . . . . .
H90 H 0.506225 0.455660 0.547232 0.053 Uiso 1 1 calc R U . . .
C91 C 0.1458(5) 0.43382(15) 0.3282(3) 0.096(3) Uani 1 1 d . . . . .
H91 H 0.146469 0.417006 0.306754 0.115 Uiso 1 1 calc R U . . .
C92 C 0.1214(3) 0.37297(11) 0.3630(2) 0.0486(12) Uani 1 1 d . . . . .
C93 C -0.0755(4) 0.34676(15) 0.7047(4) 0.108(3) Uani 1 1 d . . . . .
H93A H -0.110362 0.361202 0.688101 0.130 Uiso 1 1 calc R U . . .
H93B H -0.047659 0.354451 0.740241 0.130 Uiso 1 1 calc R U . . .
C94 C 0.7559(2) 0.40047(11) 0.8822(2) 0.0426(11) Uani 1 1 d . . . . .
C95 C -0.1143(6) 0.32004(18) 0.7177(6) 0.127(4) Uani 1 1 d . . . . .
H95 H -0.145821 0.324880 0.745153 0.153 Uiso 1 1 calc R U . . .
C96 C 0.4778(3) 0.21972(10) 0.5050(2) 0.0492(12) Uani 1 1 d . . . . .
H96 H 0.527239 0.216792 0.516732 0.059 Uiso 1 1 calc R U . . .
C97 C 0.7995(3) 0.40999(13) 0.5687(3) 0.0651(16) Uani 1 1 d . . . . .
H97A H 0.820303 0.422097 0.542420 0.078 Uiso 1 1 calc R U . . .
H97B H 0.838746 0.401110 0.595407 0.078 Uiso 1 1 calc R U . . .
C98 C -0.0266(2) 0.34011(11) 0.6636(2) 0.0467(12) Uani 1 1 d . . . . .
C99 C 0.1002(3) 0.49257(12) 0.5544(2) 0.0583(15) Uani 1 1 d . . . . .
H99A H 0.071448 0.508887 0.538003 0.070 Uiso 1 1 calc R U . . .
H99B H 0.137165 0.489144 0.531416 0.070 Uiso 1 1 calc R U . . .
C100 C 0.0734(3) 0.32205(11) 0.4748(2) 0.0512(12) Uani 1 1 d . . . . .
H10A H 0.082194 0.336959 0.448052 0.061 Uiso 1 1 calc R U . . .
H10B H 0.037886 0.329161 0.496433 0.061 Uiso 1 1 calc R U . . .
C101 C 0.4220(3) 0.50992(12) 0.8635(2) 0.0568(14) Uani 1 1 d . . . . .
H101 H 0.474830 0.509408 0.868774 0.068 Uiso 1 1 calc R U . . .
C102 C 0.5128(3) 0.30525(11) 0.4316(2) 0.0517(13) Uani 1 1 d . . . . .
H102 H 0.553285 0.292761 0.426938 0.062 Uiso 1 1 calc R U . . .
C103 C 0.4747(3) 0.36565(11) 0.9669(2) 0.0586(14) Uani 1 1 d . . . . .
H10C H 0.525592 0.362801 0.966346 0.070 Uiso 1 1 calc R U . . .
H10D H 0.447097 0.352337 0.939733 0.070 Uiso 1 1 calc R U . . .
C104 C 0.5279(3) 0.30582(10) 0.8333(2) 0.0482(12) Uani 1 1 d . . . . .
H10E H 0.483830 0.296194 0.815139 0.058 Uiso 1 1 calc R U . . .
H10F H 0.515609 0.319841 0.860493 0.058 Uiso 1 1 calc R U . . .
C105 C 0.4175(4) 0.19612(12) 0.6388(2) 0.0656(16) Uani 1 1 d . . . . .
H105 H 0.389164 0.196388 0.601959 0.079 Uiso 1 1 calc R U . . .
C106 C 0.3821(3) 0.31140(12) 0.4075(2) 0.0569(14) Uani 1 1 d . . . . .
H106 H 0.336737 0.303007 0.387200 0.068 Uiso 1 1 calc R U . . .
C107 C 0.1876(3) 0.36386(13) 0.3565(3) 0.0664(16) Uani 1 1 d . . . . .
H107 H 0.228313 0.370376 0.381801 0.080 Uiso 1 1 calc R U . . .
C108 C 0.6287(3) 0.33559(11) 0.8174(2) 0.0537(13) Uani 1 1 d . . . . .
H10G H 0.616700 0.350026 0.843895 0.064 Uiso 1 1 calc R U . . .
H10H H 0.651435 0.345162 0.788766 0.064 Uiso 1 1 calc R U . . .
C109 C 0.1750(3) 0.35217(12) 0.9576(2) 0.0582(14) Uani 1 1 d . . . . .
H109 H 0.205111 0.357926 0.994337 0.070 Uiso 1 1 calc R U . . .
C110 C 0.4647(3) 0.21735(10) 0.6552(2) 0.0481(12) Uani 1 1 d . . . . .
C111 C 0.7280(3) 0.40809(12) 1.0296(2) 0.0594(14) Uani 1 1 d . . . . .
H111 H 0.740878 0.427442 1.030626 0.071 Uiso 1 1 calc R U . . .
C112 C 0.3371(3) 0.47812(10) 0.4471(2) 0.0472(12) Uani 1 1 d . . . . .
H11A H 0.358926 0.495499 0.435231 0.057 Uiso 1 1 calc R U . . .
H11B H 0.287386 0.477327 0.426805 0.057 Uiso 1 1 calc R U . . .
C113 C 0.1448(3) 0.48265(12) 0.3876(3) 0.0691(18) Uani 1 1 d . . . . .
H113 H 0.144793 0.499600 0.408705 0.083 Uiso 1 1 calc R U . . .
C114 C 0.3775(2) 0.45227(11) 0.4318(2) 0.0436(11) Uani 1 1 d . . . . .
H114 H 0.376287 0.451797 0.389980 0.052 Uiso 1 1 calc R U . . .
C115 C 0.3115(3) 0.53113(11) 0.8073(2) 0.0601(15) Uani 1 1 d . . . . .
H115 H 0.292486 0.544646 0.776260 0.072 Uiso 1 1 calc R U . . .
C116 C -0.1399(3) 0.44466(13) 0.7595(2) 0.0589(15) Uani 1 1 d . . . . .
H116 H -0.185751 0.443383 0.736711 0.071 Uiso 1 1 calc R U . . .
C117 C 0.5986(3) 0.26224(11) 0.8233(2) 0.0627(15) Uani 1 1 d . . . . .
H11C H 0.555082 0.252377 0.804759 0.075 Uiso 1 1 calc R U . . .
H11D H 0.631736 0.248070 0.843518 0.075 Uiso 1 1 calc R U . . .
C118 C 0.1349(2) 0.45697(11) 0.4125(3) 0.0519(13) Uani 1 1 d . . . . .
H118 H 0.128134 0.456493 0.450672 0.062 Uiso 1 1 calc R U . . .
C119 C 0.1612(3) 0.33166(10) 0.8411(2) 0.0521(13) Uani 1 1 d . . . . .
H11E H 0.211362 0.329359 0.837339 0.063 Uiso 1 1 calc R U . . .
H11F H 0.131019 0.325834 0.805063 0.063 Uiso 1 1 calc R U . . .
C120 C 0.3920(2) 0.48052(11) 0.8479(2) 0.0477(12) Uani 1 1 d . . . . .
H12C H 0.406726 0.474122 0.812605 0.057 Uiso 1 1 calc R U . . .
H12D H 0.411168 0.467077 0.878446 0.057 Uiso 1 1 calc R U . . .
C121 C 0.6486(3) 0.41882(13) 0.5282(2) 0.0605(15) Uani 1 1 d . . . . .
H121 H 0.609113 0.428078 0.501624 0.073 Uiso 1 1 calc R U . . .
C122 C 0.0768(2) 0.45267(10) 0.6739(2) 0.0447(11) Uani 1 1 d . . . . .
H12E H 0.099565 0.456520 0.713612 0.054 Uiso 1 1 calc R U . . .
H12F H 0.046469 0.435779 0.673544 0.054 Uiso 1 1 calc R U . . .
C123 C 0.2895(4) 0.54025(12) 0.8629(3) 0.0702(17) Uani 1 1 d . . . . .
H12G H 0.307916 0.559412 0.873206 0.084 Uiso 1 1 calc R U . . .
H12H H 0.237276 0.540876 0.857773 0.084 Uiso 1 1 calc R U . . .
C124 C 0.6394(3) 0.46743(11) 0.9335(2) 0.0497(12) Uani 1 1 d . . . . .
H124 H 0.594534 0.458784 0.932333 0.060 Uiso 1 1 calc R U . . .
C125 C 0.7622(3) 0.46433(13) 0.9272(3) 0.0626(15) Uani 1 1 d . . . . .
H125 H 0.802375 0.453774 0.921636 0.075 Uiso 1 1 calc R U . . .
C126 C 0.2901(3) 0.49023(10) 0.8954(2) 0.0458(12) Uani 1 1 d . . . . .
H12I H 0.237851 0.490207 0.891214 0.055 Uiso 1 1 calc R U . . .
H12J H 0.309531 0.476953 0.926146 0.055 Uiso 1 1 calc R U . . .
C127 C 0.1550(4) 0.25529(12) 0.4904(3) 0.0714(17) Uani 1 1 d . . . . .
H12K H 0.199647 0.251249 0.516984 0.086 Uiso 1 1 calc R U . . .
H12L H 0.138786 0.237682 0.469973 0.086 Uiso 1 1 calc R U . . .
C128 C 0.2360(3) 0.22728(11) 0.7065(3) 0.0578(14) Uani 1 1 d . . . . .
H128 H 0.221894 0.209282 0.685758 0.069 Uiso 1 1 calc R U . . .
C129 C 0.0453(3) 0.29565(13) 0.4419(3) 0.0706(17) Uani 1 1 d . . . . .
H129 H 0.000160 0.300245 0.415547 0.085 Uiso 1 1 calc R U . . .
C130 C 0.5100(3) 0.30802(10) 0.4949(2) 0.0442(11) Uani 1 1 d . . . . .
H13A H 0.503682 0.289208 0.511100 0.053 Uiso 1 1 calc R U . . .
H13B H 0.554820 0.316183 0.515407 0.053 Uiso 1 1 calc R U . . .
C131 C 0.7101(4) 0.50888(14) 0.9441(3) 0.0717(17) Uani 1 1 d . . . . .
H131 H 0.714615 0.528627 0.950254 0.086 Uiso 1 1 calc R U . . .
C132 C 0.1934(3) 0.37059(11) 0.9098(2) 0.0488(12) Uani 1 1 d . . . . .
H13C H 0.185781 0.390699 0.918018 0.059 Uiso 1 1 calc R U . . .
H13D H 0.243858 0.368027 0.907326 0.059 Uiso 1 1 calc R U . . .
C133 C 0.6467(4) 0.29916(13) 0.8944(3) 0.0696(17) Uani 1 1 d . . . . .
H13E H 0.634357 0.313050 0.921812 0.084 Uiso 1 1 calc R U . . .
H13F H 0.680585 0.285442 0.915375 0.084 Uiso 1 1 calc R U . . .
C134 C 0.5801(3) 0.29881(10) 0.7467(2) 0.0481(12) Uani 1 1 d . . . . .
H13G H 0.601368 0.308298 0.717046 0.058 Uiso 1 1 calc R U . . .
H13H H 0.536709 0.288959 0.727961 0.058 Uiso 1 1 calc R U . . .
C135 C 0.3608(3) 0.39365(15) 1.0112(3) 0.0704(17) Uani 1 1 d . . . . .
H135 H 0.309236 0.396160 1.011516 0.084 Uiso 1 1 calc R U . . .
C136 C 0.1913(2) 0.26860(11) 0.7541(2) 0.0467(12) Uani 1 1 d . . . . .
H136 H 0.148437 0.277593 0.764621 0.056 Uiso 1 1 calc R U . . .
C137 C 0.0674(3) 0.31620(14) 0.8941(3) 0.0718(18) Uani 1 1 d . . . . .
H13I H 0.037355 0.310142 0.858161 0.086 Uiso 1 1 calc R U . . .
H13J H 0.056206 0.304188 0.925038 0.086 Uiso 1 1 calc R U . . .
C138 C 0.1346(2) 0.43223(11) 0.3830(2) 0.0462(12) Uani 1 1 d . . . . .
C139 C 0.6798(3) 0.31398(14) 0.8500(3) 0.0733(18) Uani 1 1 d . . . . .
H139 H 0.723610 0.323940 0.868963 0.088 Uiso 1 1 calc R U . . .
C140 C 0.5650(3) 0.50633(10) 0.7621(2) 0.0486(12) Uani 1 1 d . . . . .
H140 H 0.540933 0.520725 0.782326 0.058 Uiso 1 1 calc R U . . .
C141 C 0.6931(3) 0.40084(15) 0.4948(2) 0.0718(18) Uani 1 1 d . . . . .
H14C H 0.663226 0.385908 0.473746 0.086 Uiso 1 1 calc R U . . .
H14D H 0.711676 0.412788 0.467013 0.086 Uiso 1 1 calc R U . . .
C142 C 0.0696(2) 0.36597(13) 0.8573(2) 0.0573(15) Uani 1 1 d . . . . .
H14E H 0.039440 0.360550 0.820936 0.069 Uiso 1 1 calc R U . . .
H14F H 0.059890 0.385936 0.865120 0.069 Uiso 1 1 calc R U . . .
C143 C 0.7555(3) 0.42771(12) 0.6011(3) 0.0590(14) Uani 1 1 d . . . . .
H143 H 0.785687 0.442729 0.622614 0.071 Uiso 1 1 calc R U . . .
C144 C 0.5235(3) 0.33445(12) 0.4069(2) 0.0571(14) Uani 1 1 d . . . . .
H14G H 0.568296 0.342821 0.426934 0.069 Uiso 1 1 calc R U . . .
H14H H 0.526332 0.332676 0.366264 0.069 Uiso 1 1 calc R U . . .
C145 C 0.4105(5) 0.17374(13) 0.6762(3) 0.086(2) Uani 1 1 d . . . . .
H145 H 0.377744 0.158930 0.664768 0.104 Uiso 1 1 calc R U . . .
C146 C 0.3787(3) 0.31452(11) 0.4704(2) 0.0478(12) Uani 1 1 d . . . . .
H14I H 0.338767 0.326960 0.474901 0.057 Uiso 1 1 calc R U . . .
H14J H 0.370924 0.295855 0.486626 0.057 Uiso 1 1 calc R U . . .
C147 C 0.6960(3) 0.44099(13) 0.5607(3) 0.0670(16) Uani 1 1 d . . . . .
H14K H 0.715491 0.453132 0.533728 0.080 Uiso 1 1 calc R U . . .
H14L H 0.667824 0.453019 0.581948 0.080 Uiso 1 1 calc R U . . .
C148 C 0.5737(3) 0.24658(11) 0.6143(2) 0.0483(12) Uani 1 1 d . . . . .
C149 C 0.0626(3) 0.36235(13) 0.3273(2) 0.0629(15) Uani 1 1 d . . . . .
H149 H 0.016546 0.367988 0.331894 0.075 Uiso 1 1 calc R U . . .
C150 C 0.0891(3) 0.49186(12) 0.8695(2) 0.0539(13) Uani 1 1 d . . . . .
C151 C -0.0940(3) 0.41767(14) 0.3860(3) 0.0700(12) Uani 1 1 d . U . . .
H151 H -0.127635 0.425590 0.356211 0.084 Uiso 1 1 calc R U . . .
C152 C 0.1969(3) 0.30470(11) 0.4819(2) 0.0511(12) Uani 1 1 d . . . . .
H15A H 0.241533 0.300199 0.508094 0.061 Uiso 1 1 calc R U . . .
H15B H 0.206923 0.319487 0.455310 0.061 Uiso 1 1 calc R U . . .
C153 C 0.4822(4) 0.41000(16) 1.0523(2) 0.080(2) Uani 1 1 d . . . . .
H153 H 0.510108 0.423298 1.080067 0.096 Uiso 1 1 calc R U . . .
C154 C 0.2458(3) 0.26236(12) 0.8081(2) 0.0552(13) Uani 1 1 d . . . . .
H15C H 0.259689 0.280117 0.828846 0.066 Uiso 1 1 calc R U . . .
H15D H 0.224760 0.249662 0.833254 0.066 Uiso 1 1 calc R U . . .
C155 C 0.7674(4) 0.49342(14) 0.9368(3) 0.0727(18) Uani 1 1 d . . . . .
H155 H 0.811733 0.502533 0.938219 0.087 Uiso 1 1 calc R U . . .
C156 C 0.3356(3) 0.22851(12) 0.4689(3) 0.0637(15) Uani 1 1 d . . . . .
H156 H 0.286552 0.231813 0.456179 0.076 Uiso 1 1 calc R U . . .
C157 C 0.0314(3) 0.27311(13) 0.4835(3) 0.0757(19) Uani 1 1 d . . . . .
H15E H -0.004128 0.280068 0.505335 0.091 Uiso 1 1 calc R U . . .
H15F H 0.011934 0.256073 0.462418 0.091 Uiso 1 1 calc R U . . .
C158 C 0.0317(3) 0.47809(12) 0.6496(2) 0.0566(14) Uani 1 1 d . . . . .
H158 H -0.005780 0.481537 0.672753 0.068 Uiso 1 1 calc R U . . .
C159 C -0.0128(3) 0.29151(15) 0.7034(4) 0.093(3) Uani 1 1 d . . . . .
H159 H 0.022845 0.277246 0.721119 0.112 Uiso 1 1 calc R U . . .
C160 C 0.0782(3) 0.50412(11) 0.6514(2) 0.0598(15) Uani 1 1 d . . . . .
H16C H 0.100815 0.508158 0.691032 0.072 Uiso 1 1 calc R U . . .
H16D H 0.048867 0.520592 0.636667 0.072 Uiso 1 1 calc R U . . .
C161 C 0.6796(3) 0.27292(15) 0.6141(4) 0.087(2) Uani 1 1 d . . . . .
H161 H 0.702767 0.290492 0.612288 0.105 Uiso 1 1 calc R U . . .
C162 C 0.6079(3) 0.27195(12) 0.6133(3) 0.0591(14) Uani 1 1 d . . . . .
H162 H 0.581736 0.289001 0.612006 0.071 Uiso 1 1 calc R U . . .
C163 C 0.0772(4) 0.50754(14) 0.8206(3) 0.0737(18) Uani 1 1 d . . . . .
H163 H 0.067495 0.498045 0.785219 0.088 Uiso 1 1 calc R U . . .
C164 C 0.8012(3) 0.38006(12) 0.8046(2) 0.0538(13) Uani 1 1 d . . . . .
H164 H 0.793699 0.374003 0.766245 0.065 Uiso 1 1 calc R U . . .
C165 C 0.5025(4) 0.21704(13) 0.7096(2) 0.0714(17) Uani 1 1 d . . . . .
H165 H 0.533533 0.232254 0.722362 0.086 Uiso 1 1 calc R U . . .
C166 C -0.0247(3) 0.41524(12) 0.3802(2) 0.0573(11) Uani 1 1 d . U . . .
H166 H -0.010160 0.421967 0.346831 0.069 Uiso 1 1 calc R U . . .
C167 C 0.7247(4) 0.36404(15) 1.0774(3) 0.085(2) Uani 1 1 d . . . . .
H167 H 0.735079 0.353169 1.111159 0.102 Uiso 1 1 calc R U . . .
C168 C 0.4539(2) 0.45319(11) 0.4630(2) 0.0492(12) Uani 1 1 d . . . . .
H16E H 0.477950 0.469934 0.450749 0.059 Uiso 1 1 calc R U . . .
H16F H 0.479340 0.436162 0.453758 0.059 Uiso 1 1 calc R U . . .
C169 C 0.0928(4) 0.55083(16) 0.8728(4) 0.091(2) Uani 1 1 d . . . . .
H169 H 0.093834 0.570849 0.874051 0.110 Uiso 1 1 calc R U . . .
C170 C 0.4154(3) 0.48040(11) 0.5419(2) 0.0515(13) Uani 1 1 d . . . . .
H17A H 0.416755 0.481077 0.583246 0.062 Uiso 1 1 calc R U . . .
H17B H 0.437882 0.497777 0.530659 0.062 Uiso 1 1 calc R U . . .
C171 C 0.1545(4) 0.48349(16) 0.3329(4) 0.090(2) Uani 1 1 d . . . . .
H171 H 0.160048 0.501087 0.315278 0.109 Uiso 1 1 calc R U . . .
C172 C 0.3726(4) 0.21368(12) 0.4356(3) 0.0649(16) Uani 1 1 d . . . . .
H172 H 0.349418 0.206260 0.400370 0.078 Uiso 1 1 calc R U . . .
C173 C 0.1370(5) 0.33554(15) 0.2785(3) 0.089(2) Uani 1 1 d . . . . .
H173 H 0.142156 0.322906 0.248838 0.106 Uiso 1 1 calc R U . . .
C174 C 0.6185(2) 0.40020(13) 0.5702(2) 0.0540(13) Uani 1 1 d . . . . .
H17C H 0.590448 0.411883 0.592260 0.065 Uiso 1 1 calc R U . . .
H17D H 0.586674 0.385797 0.549331 0.065 Uiso 1 1 calc R U . . .
C175 C 0.0708(4) 0.34368(15) 0.2854(3) 0.086(2) Uani 1 1 d . . . . .
H175 H 0.030267 0.336359 0.261005 0.103 Uiso 1 1 calc R U . . .
C176 C 0.5806(3) 0.28402(12) 0.8649(2) 0.0597(14) Uani 1 1 d . . . . .
H176 H 0.558130 0.274267 0.894069 0.072 Uiso 1 1 calc R U . . .
C177 C 0.0908(5) 0.42507(18) 1.0483(3) 0.099(3) Uani 1 1 d . . . . .
H177 H 0.093004 0.419853 1.086730 0.119 Uiso 1 1 calc R U . . .
C178 C 0.0840(3) 0.44202(12) 0.9364(2) 0.0551(13) Uani 1 1 d . . . . .
C179 C 0.0264(5) 0.42616(19) 1.0118(3) 0.101(3) Uani 1 1 d . . . . .
H179 H -0.015513 0.420943 1.024898 0.121 Uiso 1 1 calc R U . . .
C180 C 0.7258(3) 0.40853(12) 0.6426(2) 0.0522(13) Uani 1 1 d . . . . .
H18A H 0.765343 0.399604 0.668955 0.063 Uiso 1 1 calc R U . . .
H18B H 0.698019 0.419927 0.665292 0.063 Uiso 1 1 calc R U . . .
C181 C 0.1047(4) 0.53565(16) 0.9208(4) 0.087(2) Uani 1 1 d . . . . .
H181 H 0.114956 0.545249 0.956114 0.105 Uiso 1 1 calc R U . . .
C182 C 0.3754(3) 0.39958(14) 0.9508(2) 0.0617(15) Uani 1 1 d . . . . .
H18C H 0.347530 0.386408 0.923414 0.074 Uiso 1 1 calc R U . . .
H18D H 0.360731 0.419055 0.939327 0.074 Uiso 1 1 calc R U . . .
C183 C -0.0543(5) 0.27983(16) 0.6497(4) 0.107(3) Uani 1 1 d . . . . .
H18E H -0.076765 0.261796 0.657228 0.128 Uiso 1 1 calc R U . . .
H18F H -0.022729 0.276287 0.622130 0.128 Uiso 1 1 calc R U . . .
C184 C 0.4433(3) 0.29211(12) 0.4006(2) 0.0599(15) Uani 1 1 d . . . . .
H18G H 0.445074 0.289763 0.359905 0.072 Uiso 1 1 calc R U . . .
H18H H 0.436622 0.273297 0.416688 0.072 Uiso 1 1 calc R U . . .
C185 C 0.6841(4) 0.22243(17) 0.6207(5) 0.117(3) Uani 1 1 d . . . . .
H185 H 0.710802 0.205460 0.623766 0.140 Uiso 1 1 calc R U . . .
C186 C 0.6470(3) 0.49626(12) 0.9426(2) 0.0617(15) Uani 1 1 d . . . . .
H186 H 0.607286 0.507202 0.947800 0.074 Uiso 1 1 calc R U . . .
C187 C 0.7173(3) 0.24810(18) 0.6176(5) 0.123(4) Uani 1 1 d . . . . .
H187 H 0.766754 0.248627 0.617902 0.147 Uiso 1 1 calc R U . . .
C188 C 0.1703(3) 0.24152(11) 0.7224(3) 0.0591(14) Uani 1 1 d . . . . .
H18I H 0.135412 0.245602 0.687567 0.071 Uiso 1 1 calc R U . . .
H18J H 0.147887 0.228633 0.746310 0.071 Uiso 1 1 calc R U . . .
C189 C 0.1562(6) 0.45938(19) 0.3037(4) 0.128(4) Uani 1 1 d . . . . .
H189 H 0.164555 0.459982 0.265982 0.153 Uiso 1 1 calc R U . . .
C190 C 0.3185(3) 0.51969(12) 0.9103(2) 0.0593(15) Uani 1 1 d . . . . .
H190 H 0.303813 0.525979 0.946166 0.071 Uiso 1 1 calc R U . . .
C191 C -0.1556(4) 0.3081(2) 0.6692(7) 0.140(5) Uani 1 1 d . . . . .
H191 H -0.205016 0.304697 0.664484 0.169 Uiso 1 1 calc R U . . .
C192 C -0.0614(3) 0.46531(14) 0.8371(3) 0.0649(16) Uani 1 1 d . . . . .
H192 H -0.053203 0.478460 0.867452 0.078 Uiso 1 1 calc R U . . .
Cl1 Cl 0.34618(6) 0.33894(2) 0.82733(5) 0.0442(3) Uani 1 1 d . . . . .
Cl2 Cl 0.36597(5) 0.45483(2) 0.68699(5) 0.0384(2) Uani 1 1 d . . . . .
H H 0.352(3) 0.3977(11) 0.753(2) 0.057(14) Uiso 1 1 d . . . . .
HA H 0.2564(17) 0.3628(7) 0.6916(14) 0.010(8) Uiso 1 1 d . . . . .
HB H 0.412(2) 0.3797(9) 0.6702(18) 0.033(11) Uiso 1 1 d . . . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
S7 Cu19 S10 100.18(4) . . ?
P1 Cu19 S7 130.66(5) . . ?
P1 Cu19 S10 128.44(5) . . ?
S11 Cu20 Cu3 52.78(4) . . ?
S12 Cu20 Cu3 135.74(4) . . ?
S12 Cu20 S11 171.12(6) . . ?
S1 Cu3 Cu20 146.12(4) . . ?
S1 Cu3 S6 98.08(4) . . ?
S1 Cu3 S11 151.32(5) . . ?
S6 Cu3 Cu20 78.03(3) . . ?
S11 Cu3 Cu20 51.16(4) . . ?
S11 Cu3 S6 109.88(5) . . ?
S4 Cu4 S1 99.45(4) . . ?
P3 Cu4 S1 128.73(5) . . ?
P3 Cu4 S4 131.52(5) . . ?
Cu7 Cu Cu11 158.96(3) . . ?
Cu7 Cu Cu17 68.01(2) . . ?
Cu7 Cu H 116.9(17) . . ?
Cu7 Cu HA 93.8(11) . . ?
Cu7 Cu HB 68.8(15) . . ?
Cu8 Cu Cu7 69.78(3) . . ?
Cu8 Cu Cu11 123.59(3) . . ?
Cu8 Cu Cu17 128.26(3) . . ?
Cu8 Cu Cu18 68.56(2) . . ?
Cu8 Cu H 147.2(16) . . ?
Cu8 Cu HA 42.8(11) . . ?
Cu8 Cu HB 106.6(15) . . ?
Cu9 Cu Cu7 99.49(3) . . ?
Cu9 Cu Cu8 93.24(3) . . ?
Cu9 Cu Cu11 65.67(2) . . ?
Cu9 Cu Cu14 160.13(3) . . ?
Cu9 Cu Cu16 105.08(3) . . ?
Cu9 Cu Cu17 66.17(2) . . ?
Cu9 Cu Cu18 108.78(3) . . ?
Cu9 Cu H 54.5(16) . . ?
Cu9 Cu HA 53.8(11) . . ?
Cu9 Cu HB 150.7(15) . . ?
Cu11 Cu Cu17 91.70(3) . . ?
Cu11 Cu H 42.6(17) . . ?
Cu11 Cu HA 88.9(11) . . ?
Cu11 Cu HB 116.5(15) . . ?
Cu14 Cu Cu7 70.74(3) . . ?
Cu14 Cu Cu8 67.31(2) . . ?
Cu14 Cu Cu11 127.89(3) . . ?
Cu14 Cu Cu17 122.16(3) . . ?
Cu14 Cu Cu18 68.94(2) . . ?
Cu14 Cu H 145.2(17) . . ?
Cu14 Cu HA 108.5(11) . . ?
Cu14 Cu HB 42.9(15) . . ?
Cu16 Cu Cu7 108.65(3) . . ?
Cu16 Cu Cu8 161.53(3) . . ?
Cu16 Cu Cu11 64.22(2) . . ?
Cu16 Cu Cu14 94.56(3) . . ?
Cu16 Cu Cu17 63.71(2) . . ?
Cu16 Cu Cu18 102.48(3) . . ?
Cu16 Cu H 50.7(16) . . ?
Cu16 Cu HA 152.2(11) . . ?
Cu16 Cu HB 57.6(15) . . ?
Cu17 Cu H 49.1(17) . . ?
Cu17 Cu HA 113.0(11) . . ?
Cu17 Cu HB 84.5(15) . . ?
Cu18 Cu Cu7 130.24(3) . . ?
Cu18 Cu Cu11 70.44(2) . . ?
Cu18 Cu Cu17 161.43(3) . . ?
Cu18 Cu H 112.9(17) . . ?
Cu18 Cu HA 72.9(11) . . ?
Cu18 Cu HB 98.6(15) . . ?
H Cu HA 105(2) . . ?
H Cu HB 105(2) . . ?
HA Cu HB 149.4(18) . . ?
S3 Cu6 Cu7 76.54(3) . . ?
S9 Cu6 Cu7 50.78(4) . . ?
S9 Cu6 S3 97.94(4) . . ?
P4 Cu6 Cu7 142.62(4) . . ?
P4 Cu6 S3 128.35(5) . . ?
P4 Cu6 S9 131.68(5) . . ?
Cu Cu7 Cu6 132.78(3) . . ?
Cu Cu7 Cu8 52.76(2) . . ?
Cu Cu7 Cu14 51.82(2) . . ?
Cu6 Cu7 Cu8 90.18(3) . . ?
Cu6 Cu7 Cu14 84.43(3) . . ?
Cu8 Cu7 Cu14 55.53(2) . . ?
S2 Cu7 Cu 89.79(4) . . ?
S2 Cu7 Cu6 116.89(4) . . ?
S2 Cu7 Cu8 142.08(4) . . ?
S2 Cu7 Cu14 98.81(4) . . ?
S2 Cu7 S9 166.68(5) . . ?
S9 Cu7 Cu 103.40(4) . . ?
S9 Cu7 Cu6 52.18(3) . . ?
S9 Cu7 Cu8 50.82(3) . . ?
S9 Cu7 Cu14 88.14(4) . . ?
Cu Cu8 Cu7 57.46(2) . . ?
Cu Cu8 Cu14 55.81(2) . . ?
Cu Cu8 Cu18 57.74(2) . . ?
Cu Cu8 HA 42.7(10) . . ?
Cu7 Cu8 HA 83.8(11) . . ?
Cu14 Cu8 Cu7 62.58(2) . . ?
Cu14 Cu8 Cu18 61.46(2) . . ?
Cu14 Cu8 HA 97.1(11) . . ?
Cu18 Cu8 Cu7 110.07(3) . . ?
Cu18 Cu8 HA 65.4(11) . . ?
S9 Cu8 Cu 104.17(4) . . ?
S9 Cu8 Cu7 46.90(3) . . ?
S9 Cu8 Cu14 90.86(3) . . ?
S9 Cu8 Cu18 151.94(4) . . ?
S9 Cu8 HA 117.8(11) . . ?
S12 Cu8 Cu 129.73(4) . . ?
S12 Cu8 Cu7 156.59(4) . . ?
S12 Cu8 Cu14 101.46(4) . . ?
S12 Cu8 Cu18 71.99(3) . . ?
S12 Cu8 S9 121.86(5) . . ?
S12 Cu8 HA 116.6(11) . . ?
Cu Cu9 Cu10 82.97(3) . . ?
Cu Cu9 Cu11 63.08(2) . . ?
Cu Cu9 Cu17 65.14(2) . . ?
Cu Cu9 H 42.5(14) . . ?
Cu Cu9 HA 43.8(9) . . ?
Cu10 Cu9 Cu11 53.06(2) . . ?
Cu10 Cu9 Cu17 52.41(2) . . ?
Cu10 Cu9 H 40.6(14) . . ?
Cu10 Cu9 HA 123.8(9) . . ?
Cu11 Cu9 Cu17 90.00(3) . . ?
Cu11 Cu9 H 42.5(14) . . ?
Cu11 Cu9 HA 82.1(10) . . ?
Cu17 Cu9 H 49.0(14) . . ?
Cu17 Cu9 HA 103.5(9) . . ?
S1 Cu9 Cu 138.88(4) . . ?
S1 Cu9 Cu10 102.94(4) . . ?
S1 Cu9 Cu11 87.81(4) . . ?
S1 Cu9 Cu17 148.20(4) . . ?
S1 Cu9 Cl1 120.72(5) . . ?
S1 Cu9 H 127.9(14) . . ?
S1 Cu9 HA 107.6(9) . . ?
Cl1 Cu9 Cu 99.60(4) . . ?
Cl1 Cu9 Cu10 90.56(4) . . ?
Cl1 Cu9 Cu11 139.63(4) . . ?
Cl1 Cu9 Cu17 50.39(3) . . ?
Cl1 Cu9 H 99.3(14) . . ?
Cl1 Cu9 HA 111.3(9) . . ?
H Cu9 HA 84.0(17) . . ?
Cu9 Cu10 H 46.2(15) . . ?
Cu11 Cu10 Cu9 65.11(2) . . ?
Cu11 Cu10 Cu16 63.79(2) . . ?
Cu11 Cu10 Cu17 109.13(3) . . ?
Cu11 Cu10 H 49.8(16) . . ?
Cu16 Cu10 Cu9 88.85(3) . . ?
Cu16 Cu10 H 42.8(15) . . ?
Cu17 Cu10 Cu9 67.86(3) . . ?
Cu17 Cu10 Cu16 65.48(3) . . ?
Cu17 Cu10 H 59.3(16) . . ?
S4 Cu10 Cu9 90.74(4) . . ?
S4 Cu10 Cu11 58.22(3) . . ?
S4 Cu10 Cu16 115.55(4) . . ?
S4 Cu10 Cu17 158.59(4) . . ?
S4 Cu10 H 105.8(16) . . ?
S7 Cu10 Cu9 118.06(4) . . ?
S7 Cu10 Cu11 156.93(4) . . ?
S7 Cu10 Cu16 93.15(4) . . ?
S7 Cu10 Cu17 57.50(4) . . ?
S7 Cu10 S4 140.30(5) . . ?
S7 Cu10 H 113.9(16) . . ?
Cu Cu11 Cu9 51.25(2) . . ?
Cu Cu11 Cu16 51.82(2) . . ?
Cu Cu11 H 35.6(15) . . ?
Cu9 Cu11 H 44.5(14) . . ?
Cu10 Cu11 Cu 81.31(3) . . ?
Cu10 Cu11 Cu9 61.83(2) . . ?
Cu10 Cu11 Cu16 62.49(2) . . ?
Cu10 Cu11 H 45.7(15) . . ?
Cu16 Cu11 Cu9 86.64(3) . . ?
Cu16 Cu11 H 42.5(14) . . ?
S4 Cu11 Cu 130.95(4) . . ?
S4 Cu11 Cu9 86.61(4) . . ?
S4 Cu11 Cu10 54.15(3) . . ?
S4 Cu11 Cu16 110.81(4) . . ?
S4 Cu11 Cl2 113.62(5) . . ?
S4 Cu11 H 97.9(15) . . ?
S6 Cu11 Cu 82.94(3) . . ?
S6 Cu11 Cu9 83.93(3) . . ?
S6 Cu11 Cu10 144.92(4) . . ?
S6 Cu11 Cu16 126.72(4) . . ?
S6 Cu11 S4 120.74(4) . . ?
S6 Cu11 Cl2 112.16(4) . . ?
S6 Cu11 H 114.0(15) . . ?
Cl2 Cu11 Cu 90.62(4) . . ?
Cl2 Cu11 Cu9 137.65(4) . . ?
Cl2 Cu11 Cu10 99.18(4) . . ?
Cl2 Cu11 Cu16 51.91(3) . . ?
Cl2 Cu11 H 94.3(14) . . ?
S8 Cu12 Cu18 49.53(3) . . ?
S8 Cu12 S12 94.84(4) . . ?
S12 Cu12 Cu18 73.07(3) . . ?
P2 Cu12 Cu18 143.42(4) . . ?
P2 Cu12 S8 134.71(5) . . ?
P2 Cu12 S12 129.16(5) . . ?
S2 Cu13 Cu15 78.69(4) . . ?
S5 Cu13 Cu15 51.07(4) . . ?
S5 Cu13 S2 110.89(5) . . ?
S10 Cu13 Cu15 148.16(4) . . ?
S10 Cu13 S2 96.95(4) . . ?
S10 Cu13 S5 150.97(5) . . ?
Cu Cu14 Cu7 57.43(2) . . ?
Cu Cu14 Cu8 56.88(2) . . ?
Cu Cu14 Cu18 58.06(2) . . ?
Cu Cu14 HB 39.6(13) . . ?
Cu7 Cu14 HB 59.0(14) . . ?
Cu8 Cu14 Cu7 61.90(2) . . ?
Cu8 Cu14 Cu18 61.55(2) . . ?
Cu8 Cu14 HB 93.5(13) . . ?
Cu18 Cu14 Cu7 109.62(3) . . ?
Cu18 Cu14 HB 86.8(13) . . ?
S3 Cu14 Cu 129.62(4) . . ?
S3 Cu14 Cu7 72.23(3) . . ?
S3 Cu14 Cu8 102.33(4) . . ?
S3 Cu14 Cu18 156.63(4) . . ?
S3 Cu14 S8 120.77(5) . . ?
S3 Cu14 HB 112.3(14) . . ?
S8 Cu14 Cu 105.71(4) . . ?
S8 Cu14 Cu7 151.68(4) . . ?
S8 Cu14 Cu8 89.98(3) . . ?
S8 Cu14 Cu18 47.86(3) . . ?
S8 Cu14 HB 124.6(14) . . ?
S3 Cu15 Cu13 133.17(4) . . ?
S3 Cu15 S5 173.88(5) . . ?
S5 Cu15 Cu13 52.88(4) . . ?
Cu Cu16 Cu10 83.11(3) . . ?
Cu Cu16 Cu11 63.97(2) . . ?
Cu Cu16 Cu17 66.76(3) . . ?
Cu Cu16 H 42.8(15) . . ?
Cu10 Cu16 Cu11 53.72(2) . . ?
Cu10 Cu16 Cu17 53.54(2) . . ?
Cu10 Cu16 H 40.5(15) . . ?
Cu11 Cu16 Cu17 93.11(3) . . ?
Cu11 Cu16 H 43.5(15) . . ?
Cu17 Cu16 H 51.2(15) . . ?
S10 Cu16 Cu 139.04(4) . . ?
S10 Cu16 Cu10 101.68(4) . . ?
S10 Cu16 Cu11 148.75(4) . . ?
S10 Cu16 Cu17 83.40(4) . . ?
S10 Cu16 Cl2 118.74(5) . . ?
S10 Cu16 H 131.5(15) . . ?
Cl2 Cu16 Cu 101.29(4) . . ?
Cl2 Cu16 Cu10 93.41(4) . . ?
Cl2 Cu16 Cu11 53.42(3) . . ?
Cl2 Cu16 Cu17 144.87(4) . . ?
Cl2 Cu16 H 96.9(15) . . ?
Cu Cu17 Cu9 48.69(2) . . ?
Cu10 Cu17 Cu 77.77(3) . . ?
Cu10 Cu17 Cu9 59.73(2) . . ?
Cu10 Cu17 Cu16 60.98(2) . . ?
Cu16 Cu17 Cu 49.54(2) . . ?
Cu16 Cu17 Cu9 82.97(3) . . ?
S2 Cu17 Cu 80.90(4) . . ?
S2 Cu17 Cu9 121.52(5) . . ?
S2 Cu17 Cu10 144.97(4) . . ?
S2 Cu17 Cu16 84.05(4) . . ?
S2 Cu17 S7 128.87(5) . . ?
S2 Cu17 Cl1 110.10(5) . . ?
S7 Cu17 Cu 128.25(4) . . ?
S7 Cu17 Cu9 107.34(4) . . ?
S7 Cu17 Cu10 53.50(3) . . ?
S7 Cu17 Cu16 88.05(4) . . ?
S7 Cu17 Cl1 112.78(5) . . ?
Cl1 Cu17 Cu 85.63(4) . . ?
Cl1 Cu17 Cu9 49.30(3) . . ?
Cl1 Cu17 Cu10 95.68(4) . . ?
Cl1 Cu17 Cu16 131.17(4) . . ?
Cu Cu18 Cu8 53.70(2) . . ?
Cu Cu18 Cu12 135.59(3) . . ?
Cu Cu18 Cu14 53.00(2) . . ?
Cu12 Cu18 Cu8 86.29(2) . . ?
Cu12 Cu18 Cu14 91.13(2) . . ?
Cu14 Cu18 Cu8 56.99(2) . . ?
S6 Cu18 Cu 88.67(4) . . ?
S6 Cu18 Cu8 100.77(4) . . ?
S6 Cu18 Cu12 120.51(4) . . ?
S6 Cu18 Cu14 141.59(4) . . ?
S6 Cu18 S8 166.70(5) . . ?
S8 Cu18 Cu 104.44(4) . . ?
S8 Cu18 Cu8 89.08(4) . . ?
S8 Cu18 Cu12 50.66(3) . . ?
S8 Cu18 Cu14 51.64(3) . . ?
Cu3 S1 Cu4 107.03(5) . . ?
Cu3 S1 Cu9 94.68(5) . . ?
Cu9 S1 Cu4 114.41(5) . . ?
C20 S1 Cu3 120.81(15) . . ?
C20 S1 Cu4 108.08(15) . . ?
C20 S1 Cu9 111.60(14) . . ?
Cu7 S2 Cu13 125.01(6) . . ?
Cu7 S2 Cu17 90.56(5) . . ?
Cu17 S2 Cu13 109.04(5) . . ?
C34 S2 Cu7 110.76(16) . . ?
C34 S2 Cu13 107.47(15) . . ?
C34 S2 Cu17 113.04(15) . . ?
Cu14 S3 Cu6 116.05(5) . . ?
Cu15 S3 Cu6 105.63(5) . . ?
Cu15 S3 Cu14 92.70(5) . . ?
C4 S3 Cu6 113.02(14) . . ?
C4 S3 Cu14 117.39(15) . . ?
C4 S3 Cu15 109.04(14) . . ?
Cu4 S4 Cu10 124.45(5) . . ?
Cu4 S4 Cu11 102.04(5) . . ?
Cu10 S4 Cu11 67.64(4) . . ?
C52 S4 Cu4 122.58(14) . . ?
C52 S4 Cu10 109.43(15) . . ?
C52 S4 Cu11 116.40(15) . . ?
Cu15 S5 Cu13 76.06(4) . . ?
C28 S5 Cu13 114.81(15) . . ?
C28 S5 Cu15 108.23(16) . . ?
Cu11 S6 Cu3 111.71(5) . . ?
Cu18 S6 Cu3 122.50(5) . . ?
Cu18 S6 Cu11 90.12(4) . . ?
C76 S6 Cu3 109.18(14) . . ?
C76 S6 Cu11 112.02(15) . . ?
C76 S6 Cu18 110.05(14) . . ?
Cu19 S7 Cu17 94.58(5) . . ?
Cu10 S7 Cu19 124.08(5) . . ?
Cu10 S7 Cu17 69.00(4) . . ?
C30 S7 Cu19 124.11(14) . . ?
C30 S7 Cu10 109.73(14) . . ?
C30 S7 Cu17 119.37(15) . . ?
Cu12 S8 Cu14 129.20(5) . . ?
Cu18 S8 Cu12 79.81(4) . . ?
Cu18 S8 Cu14 80.50(4) . . ?
C6 S8 Cu12 118.15(14) . . ?
C6 S8 Cu14 112.52(14) . . ?
C6 S8 Cu18 109.53(14) . . ?
Cu6 S9 Cu8 125.86(5) . . ?
Cu7 S9 Cu6 77.04(4) . . ?
Cu7 S9 Cu8 82.28(4) . . ?
C18 S9 Cu6 120.84(14) . . ?
C18 S9 Cu7 110.90(15) . . ?
C18 S9 Cu8 113.25(14) . . ?
Cu13 S10 Cu19 108.33(5) . . ?
Cu13 S10 Cu16 93.83(5) . . ?
Cu16 S10 Cu19 115.42(5) . . ?
C1 S10 Cu19 110.15(14) . . ?
C1 S10 Cu13 118.23(14) . . ?
C1 S10 Cu16 110.27(14) . . ?
Cu20 S11 Cu3 76.05(4) . . ?
C98 S11 Cu20 107.31(16) . . ?
C98 S11 Cu3 113.52(17) . . ?
Cu20 S12 Cu8 90.89(5) . . ?
Cu20 S12 Cu12 103.85(5) . . ?
Cu8 S12 Cu12 118.04(5) . . ?
C66 S12 Cu20 109.20(15) . . ?
C66 S12 Cu8 118.30(15) . . ?
C66 S12 Cu12 112.57(15) . . ?
C42 P1 Cu19 108.25(16) . . ?
C78 P1 Cu19 118.18(16) . . ?
C78 P1 C42 105.5(2) . . ?
C94 P1 Cu19 116.86(15) . . ?
C94 P1 C42 106.7(2) . . ?
C94 P1 C78 100.2(2) . . ?
C58 P2 Cu12 116.29(17) . . ?
C58 P2 C138 101.7(2) . . ?
C92 P2 Cu12 107.61(16) . . ?
C92 P2 C58 106.6(2) . . ?
C92 P2 C138 102.8(2) . . ?
C138 P2 Cu12 120.37(18) . . ?
C54 P3 Cu4 115.99(16) . . ?
C54 P3 C150 100.9(2) . . ?
C54 P3 C178 106.4(2) . . ?
C150 P3 Cu4 117.71(16) . . ?
C150 P3 C178 103.7(3) . . ?
C178 P3 Cu4 110.77(17) . . ?
C8 P4 Cu6 106.80(16) . . ?
C8 P4 C110 102.8(2) . . ?
C8 P4 C148 106.0(2) . . ?
C110 P4 Cu6 120.02(15) . . ?
C110 P4 C148 101.7(2) . . ?
C148 P4 Cu6 117.89(17) . . ?
C14 C1 S10 110.5(3) . . ?
C32 C1 S10 107.9(3) . . ?
C32 C1 C14 109.5(4) . . ?
C32 C1 C40 110.0(4) . . ?
C40 C1 S10 108.8(3) . . ?
C40 C1 C14 110.0(3) . . ?
C43 C2 H2 119.3 . . ?
C78 C2 H2 119.3 . . ?
C78 C2 C43 121.4(6) . . ?
C67 C3 H3 109.2 . . ?
C67 C3 C127 111.7(6) . . ?
C67 C3 C152 108.8(5) . . ?
C127 C3 H3 109.2 . . ?
C127 C3 C152 108.7(5) . . ?
C152 C3 H3 109.2 . . ?
C44 C4 S3 109.5(3) . . ?
C130 C4 S3 110.1(3) . . ?
C130 C4 C44 109.9(4) . . ?
C146 C4 S3 108.2(3) . . ?
C146 C4 C44 108.8(4) . . ?
C146 C4 C130 110.3(4) . . ?
C71 C5 H5 120.4 . . ?
C71 C5 C177 119.3(7) . . ?
C177 C5 H5 120.4 . . ?
C16 C6 S8 110.7(3) . . ?
C16 C6 C46 109.6(4) . . ?
C16 C6 C50 109.6(4) . . ?
C46 C6 S8 108.6(3) . . ?
C50 C6 S8 108.3(3) . . ?
C50 C6 C46 110.1(3) . . ?
H7A C7 H7B 108.3 . . ?
C24 C7 H7A 109.9 . . ?
C24 C7 H7B 109.9 . . ?
C24 C7 C140 108.8(4) . . ?
C140 C7 H7A 109.9 . . ?
C140 C7 H7B 109.9 . . ?
C70 C8 P4 117.2(3) . . ?
C70 C8 C96 118.7(5) . . ?
C96 C8 P4 124.1(4) . . ?
H9A C9 H9B 108.2 . . ?
C98 C9 H9A 109.7 . . ?
C98 C9 H9B 109.7 . . ?
C98 C9 C159 110.0(4) . . ?
C159 C9 H9A 109.7 . . ?
C159 C9 H9B 109.7 . . ?
C16 C10 H10 109.3 . . ?
C112 C10 H10 109.3 . . ?
C112 C10 C16 109.6(4) . . ?
C170 C10 H10 109.3 . . ?
C170 C10 C16 109.7(4) . . ?
C170 C10 C112 109.6(4) . . ?
C31 C11 H11 119.7 . . ?
C151 C11 H11 119.7 . . ?
C151 C11 C31 120.6(5) . . ?
H12A C12 H12B 108.2 . . ?
C22 C12 H12A 109.7 . . ?
C22 C12 H12B 109.7 . . ?
C76 C12 H12A 109.7 . . ?
C76 C12 H12B 109.7 . . ?
C76 C12 C22 110.0(4) . . ?
C82 C13 H13 110.0 . . ?
C127 C13 H13 110.0 . . ?
C127 C13 C82 107.2(4) . . ?
C157 C13 H13 110.0 . . ?
C157 C13 C82 109.0(5) . . ?
C157 C13 C127 110.4(5) . . ?
C1 C14 H14A 110.1 . . ?
C1 C14 H14B 110.1 . . ?
C1 C14 C24 107.8(3) . . ?
H14A C14 H14B 108.5 . . ?
C24 C14 H14A 110.1 . . ?
C24 C14 H14B 110.1 . . ?
C61 C15 H15 109.3 . . ?
C61 C15 C119 110.8(4) . . ?
C61 C15 C137 109.0(5) . . ?
C119 C15 H15 109.3 . . ?
C137 C15 H15 109.3 . . ?
C137 C15 C119 109.1(5) . . ?
C6 C16 C10 109.0(3) . . ?
C6 C16 H16A 109.9 . . ?
C6 C16 H16B 109.9 . . ?
C10 C16 H16A 109.9 . . ?
C10 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C41 C17 H17 120.0 . . ?
C41 C17 C94 120.1(6) . . ?
C94 C17 H17 120.0 . . ?
C36 C18 S9 111.4(3) . . ?
C36 C18 C38 108.9(4) . . ?
C38 C18 S9 108.4(3) . . ?
C56 C18 S9 108.3(3) . . ?
C56 C18 C36 109.7(4) . . ?
C56 C18 C38 110.2(4) . . ?
C41 C19 H19 120.3 . . ?
C41 C19 C164 119.4(5) . . ?
C164 C19 H19 120.3 . . ?
C119 C20 S1 110.4(3) . . ?
C119 C20 C132 108.7(4) . . ?
C132 C20 S1 107.2(3) . . ?
C142 C20 S1 110.8(3) . . ?
C142 C20 C119 109.8(4) . . ?
C142 C20 C132 110.0(4) . . ?
C23 C21 H21 120.1 . . ?
C23 C21 C145 119.8(6) . . ?
C145 C21 H21 120.1 . . ?
C12 C22 H22 110.0 . . ?
C99 C22 C12 108.2(4) . . ?
C99 C22 H22 110.0 . . ?
C160 C22 C12 108.6(4) . . ?
C160 C22 H22 110.0 . . ?
C160 C22 C99 109.8(5) . . ?
C21 C23 H23 119.7 . . ?
C21 C23 C165 120.7(7) . . ?
C165 C23 H23 119.7 . . ?
C7 C24 C14 110.5(4) . . ?
C7 C24 H24 108.8 . . ?
C7 C24 C74 109.9(4) . . ?
C14 C24 H24 108.8 . . ?
C74 C24 C14 109.9(4) . . ?
C74 C24 H24 108.8 . . ?
C29 C25 H25 109.4 . . ?
C29 C25 C62 108.5(4) . . ?
C62 C25 H25 109.4 . . ?
C99 C25 H25 109.4 . . ?
C99 C25 C29 110.3(5) . . ?
C99 C25 C62 109.8(4) . . ?
C40 C26 H26 109.4 . . ?
C74 C26 H26 109.4 . . ?
C74 C26 C40 109.7(4) . . ?
C84 C26 H26 109.4 . . ?
C84 C26 C40 109.1(4) . . ?
C84 C26 C74 109.9(4) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C28 C27 C57 109.9(4) . . ?
C57 C27 H27A 109.7 . . ?
C57 C27 H27B 109.7 . . ?
C27 C28 S5 108.3(3) . . ?
C27 C28 C174 109.6(4) . . ?
C27 C28 C180 108.8(4) . . ?
C174 C28 S5 112.2(3) . . ?
C180 C28 S5 109.5(3) . . ?
C180 C28 C174 108.2(4) . . ?
C25 C29 H29A 109.8 . . ?
C25 C29 H29B 109.8 . . ?
C25 C29 C158 109.3(4) . . ?
H29A C29 H29B 108.3 . . ?
C158 C29 H29A 109.8 . . ?
C158 C29 H29B 109.8 . . ?
C59 C30 S7 109.8(3) . . ?
C59 C30 C103 109.7(4) . . ?
C103 C30 S7 109.7(3) . . ?
C182 C30 S7 108.4(3) . . ?
C182 C30 C59 110.3(5) . . ?
C182 C30 C103 109.0(4) . . ?
C11 C31 H31 120.6 . . ?
C11 C31 C80 118.9(5) . . ?
C80 C31 H31 120.6 . . ?
C1 C32 H32A 109.9 . . ?
C1 C32 H32B 109.9 . . ?
C1 C32 C140 108.9(3) . . ?
H32A C32 H32B 108.3 . . ?
C140 C32 H32A 109.9 . . ?
C140 C32 H32B 109.9 . . ?
H33A C33 H33B 108.1 . . ?
C101 C33 H33A 109.6 . . ?
C101 C33 H33B 109.6 . . ?
C101 C33 C115 110.4(5) . . ?
C115 C33 H33A 109.6 . . ?
C115 C33 H33B 109.6 . . ?
C104 C34 S2 111.1(3) . . ?
C108 C34 S2 108.0(3) . . ?
C108 C34 C104 108.8(4) . . ?
C108 C34 C134 109.6(4) . . ?
C134 C34 S2 110.0(3) . . ?
C134 C34 C104 109.3(4) . . ?
H35A C35 H35B 108.3 . . ?
C51 C35 H35A 109.9 . . ?
C51 C35 H35B 109.9 . . ?
C109 C35 H35A 109.9 . . ?
C109 C35 H35B 109.9 . . ?
C109 C35 C51 108.9(4) . . ?
C18 C36 H36A 109.8 . . ?
C18 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C86 C36 C18 109.5(4) . . ?
C86 C36 H36A 109.8 . . ?
C86 C36 H36B 109.8 . . ?
C81 C37 H37 108.9 . . ?
C81 C37 C83 110.7(6) . . ?
C81 C37 C103 109.5(5) . . ?
C83 C37 H37 108.9 . . ?
C83 C37 C103 110.0(5) . . ?
C103 C37 H37 108.9 . . ?
C18 C38 H38A 109.8 . . ?
C18 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C136 C38 C18 109.4(4) . . ?
C136 C38 H38A 109.8 . . ?
C136 C38 H38B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C135 C39 H39A 109.7 . . ?
C135 C39 H39B 109.7 . . ?
C135 C39 C153 109.8(5) . . ?
C153 C39 H39A 109.7 . . ?
C153 C39 H39B 109.7 . . ?
C1 C40 C26 108.7(4) . . ?
C1 C40 H40A 109.9 . . ?
C1 C40 H40B 109.9 . . ?
C26 C40 H40A 109.9 . . ?
C26 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C17 C41 C19 121.0(6) . . ?
C17 C41 H41 119.5 . . ?
C19 C41 H41 119.5 . . ?
C124 C42 P1 116.5(4) . . ?
C125 C42 P1 124.5(4) . . ?
C125 C42 C124 118.8(5) . . ?
C2 C43 H43 120.3 . . ?
C167 C43 C2 119.4(7) . . ?
C167 C43 H43 120.3 . . ?
C4 C44 H44A 109.8 . . ?
C4 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?
C60 C44 C4 109.6(4) . . ?
C60 C44 H44A 109.8 . . ?
C60 C44 H44B 109.8 . . ?
H45A C45 H45B 108.3 . . ?
C47 C45 H45A 109.9 . . ?
C47 C45 H45B 109.9 . . ?
C98 C45 H45A 109.9 . . ?
C98 C45 H45B 109.9 . . ?
C98 C45 C47 108.7(6) . . ?
C6 C46 H46A 110.0 . . ?
C6 C46 H46B 110.0 . . ?
C6 C46 C90 108.4(4) . . ?
H46A C46 H46B 108.4 . . ?
C90 C46 H46A 110.0 . . ?
C90 C46 H46B 110.0 . . ?
C45 C47 H47 109.5 . . ?
C183 C47 C45 107.3(8) . . ?
C183 C47 H47 109.5 . . ?
C191 C47 C45 110.8(8) . . ?
C191 C47 H47 109.5 . . ?
C191 C47 C183 110.0(8) . . ?
C54 C48 H48 119.1 . . ?
C68 C48 H48 119.1 . . ?
C68 C48 C54 121.8(5) . . ?
H49A C49 H49B 108.3 . . ?
C101 C49 H49A 109.8 . . ?
C101 C49 H49B 109.8 . . ?
C190 C49 H49A 109.8 . . ?
C190 C49 H49B 109.8 . . ?
C190 C49 C101 109.3(5) . . ?
C6 C50 H50A 109.7 . . ?
C6 C50 H50B 109.7 . . ?
C6 C50 C114 109.9(4) . . ?
H50A C50 H50B 108.2 . . ?
C114 C50 H50A 109.7 . . ?
C114 C50 H50B 109.7 . . ?
C35 C51 H51 109.1 . . ?
C35 C51 C142 109.5(5) . . ?
C137 C51 C35 109.5(5) . . ?
C137 C51 H51 109.1 . . ?
C137 C51 C142 110.4(5) . . ?
C142 C51 H51 109.1 . . ?
C72 C52 S4 109.9(3) . . ?
C72 C52 C126 110.0(4) . . ?
C120 C52 S4 109.3(3) . . ?
C120 C52 C72 109.4(4) . . ?
C120 C52 C126 108.5(4) . . ?
C126 C52 S4 109.7(3) . . ?
C96 C53 H53 119.5 . . ?
C172 C53 H53 119.5 . . ?
C172 C53 C96 120.9(5) . . ?
C48 C54 P3 120.5(3) . . ?
C48 C54 C192 118.0(5) . . ?
C192 C54 P3 121.2(4) . . ?
H55A C55 H55B 108.2 . . ?
C86 C55 H55A 109.6 . . ?
C86 C55 H55B 109.6 . . ?
C86 C55 C128 110.1(4) . . ?
C128 C55 H55A 109.6 . . ?
C128 C55 H55B 109.6 . . ?
C18 C56 H56A 109.8 . . ?
C18 C56 H56B 109.8 . . ?
C18 C56 C128 109.3(4) . . ?
H56A C56 H56B 108.3 . . ?
C128 C56 H56A 109.8 . . ?
C128 C56 H56B 109.8 . . ?
C27 C57 H57 109.6 . . ?
C97 C57 C27 110.0(5) . . ?
C97 C57 H57 109.6 . . ?
C97 C57 C141 110.3(5) . . ?
C141 C57 C27 107.6(5) . . ?
C141 C57 H57 109.6 . . ?
C80 C58 P2 118.5(4) . . ?
C80 C58 C166 119.2(5) . . ?
C166 C58 P2 122.2(4) . . ?
C30 C59 H59A 109.9 . . ?
C30 C59 H59B 109.9 . . ?
C30 C59 C153 108.8(4) . . ?
H59A C59 H59B 108.3 . . ?
C153 C59 H59A 109.9 . . ?
C153 C59 H59B 109.9 . . ?
C44 C60 H60 109.5 . . ?
C44 C60 C64 108.4(4) . . ?
C64 C60 H60 109.5 . . ?
C144 C60 C44 109.7(4) . . ?
C144 C60 H60 109.5 . . ?
C144 C60 C64 110.3(4) . . ?
C15 C61 H61A 109.8 . . ?
C15 C61 H61B 109.8 . . ?
H61A C61 H61B 108.2 . . ?
C109 C61 C15 109.5(5) . . ?
C109 C61 H61A 109.8 . . ?
C109 C61 H61B 109.8 . . ?
C25 C62 H62A 109.8 . . ?
C25 C62 H62B 109.8 . . ?
H62A C62 H62B 108.3 . . ?
C76 C62 C25 109.3(4) . . ?
C76 C62 H62A 109.8 . . ?
C76 C62 H62B 109.8 . . ?
C116 C63 H63 119.8 . . ?
C116 C63 C192 120.3(5) . . ?
C192 C63 H63 119.8 . . ?
C60 C64 H64A 109.8 . . ?
C60 C64 H64B 109.8 . . ?
H64A C64 H64B 108.2 . . ?
C106 C64 C60 109.4(5) . . ?
C106 C64 H64A 109.8 . . ?
C106 C64 H64B 109.8 . . ?
C69 C65 H65 109.5 . . ?
C69 C65 C117 109.4(5) . . ?
C69 C65 C134 109.6(5) . . ?
C117 C65 H65 109.5 . . ?
C134 C65 H65 109.5 . . ?
C134 C65 C117 109.3(4) . . ?
C82 C66 S12 109.8(3) . . ?
C82 C66 C152 109.0(4) . . ?
C100 C66 S12 110.8(3) . . ?
C100 C66 C82 109.7(4) . . ?
C100 C66 C152 109.8(4) . . ?
C152 C66 S12 107.7(3) . . ?
C3 C67 H67A 109.9 . . ?
C3 C67 H67B 109.9 . . ?
C3 C67 C129 109.1(5) . . ?
H67A C67 H67B 108.3 . . ?
C129 C67 H67A 109.9 . . ?
C129 C67 H67B 109.9 . . ?
C48 C68 H68 120.4 . . ?
C48 C68 C116 119.3(5) . . ?
C116 C68 H68 120.4 . . ?
C65 C69 H69A 109.8 . . ?
C65 C69 H69B 109.8 . . ?
H69A C69 H69B 108.3 . . ?
C139 C69 C65 109.3(5) . . ?
C139 C69 H69A 109.8 . . ?
C139 C69 H69B 109.8 . . ?
C8 C70 H70 119.9 . . ?
C156 C70 C8 120.2(5) . . ?
C156 C70 H70 119.9 . . ?
C5 C71 H71 119.5 . . ?
C5 C71 C178 121.0(6) . . ?
C178 C71 H71 119.5 . . ?
C52 C72 H72A 109.7 . . ?
C52 C72 H72B 109.7 . . ?
C52 C72 C115 110.0(4) . . ?
H72A C72 H72B 108.2 . . ?
C115 C72 H72A 109.7 . . ?
C115 C72 H72B 109.7 . . ?
C178 C73 H73 119.6 . . ?
C179 C73 H73 119.6 . . ?
C179 C73 C178 120.7(7) . . ?
C24 C74 H74A 109.9 . . ?
C24 C74 H74B 109.9 . . ?
C26 C74 C24 109.0(4) . . ?
C26 C74 H74A 109.9 . . ?
C26 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C111 C75 H75 119.5 . . ?
C167 C75 H75 119.5 . . ?
C167 C75 C111 121.0(6) . . ?
C12 C76 S6 110.8(3) . . ?
C12 C76 C122 109.1(4) . . ?
C62 C76 S6 109.2(3) . . ?
C62 C76 C12 109.9(4) . . ?
C62 C76 C122 109.7(4) . . ?
C122 C76 S6 108.0(3) . . ?
C150 C77 H77 119.9 . . ?
C181 C77 H77 119.9 . . ?
C181 C77 C150 120.1(7) . . ?
C2 C78 P1 116.4(4) . . ?
C2 C78 C111 118.7(5) . . ?
C111 C78 P1 124.7(4) . . ?
C107 C79 H79 120.3 . . ?
C173 C79 H79 120.3 . . ?
C173 C79 C107 119.4(6) . . ?
C31 C80 H80 119.6 . . ?
C58 C80 C31 120.8(5) . . ?
C58 C80 H80 119.6 . . ?
C37 C81 H81A 109.9 . . ?
C37 C81 H81B 109.9 . . ?
C37 C81 C153 109.1(5) . . ?
H81A C81 H81B 108.3 . . ?
C153 C81 H81A 109.9 . . ?
C153 C81 H81B 109.9 . . ?
C13 C82 H82A 109.6 . . ?
C13 C82 H82B 109.6 . . ?
C66 C82 C13 110.1(4) . . ?
C66 C82 H82A 109.6 . . ?
C66 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
C37 C83 H83A 109.7 . . ?
C37 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C135 C83 C37 109.8(5) . . ?
C135 C83 H83A 109.7 . . ?
C135 C83 H83B 109.7 . . ?
C26 C84 H84A 109.7 . . ?
C26 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
C140 C84 C26 109.7(4) . . ?
C140 C84 H84A 109.7 . . ?
C140 C84 H84B 109.7 . . ?
C148 C85 H85 120.1 . . ?
C185 C85 H85 120.1 . . ?
C185 C85 C148 119.7(6) . . ?
C36 C86 H86 109.5 . . ?
C36 C86 C154 108.9(4) . . ?
C55 C86 C36 110.0(4) . . ?
C55 C86 H86 109.5 . . ?
C55 C86 C154 109.5(4) . . ?
C154 C86 H86 109.5 . . ?
C163 C87 H87 120.4 . . ?
C163 C87 C169 119.3(8) . . ?
C169 C87 H87 120.4 . . ?
C94 C88 H88 119.7 . . ?
C94 C88 C164 120.6(5) . . ?
C164 C88 H88 119.7 . . ?
H89A C89 H89B 108.3 . . ?
C95 C89 H89A 109.9 . . ?
C95 C89 H89B 109.9 . . ?
C95 C89 C159 109.1(7) . . ?
C159 C89 H89A 109.9 . . ?
C159 C89 H89B 109.9 . . ?
C46 C90 H90 109.5 . . ?
C168 C90 C46 108.8(4) . . ?
C168 C90 H90 109.5 . . ?
C170 C90 C46 109.3(4) . . ?
C170 C90 H90 109.5 . . ?
C170 C90 C168 110.3(4) . . ?
C138 C91 H91 119.5 . . ?
C138 C91 C189 121.1(7) . . ?
C189 C91 H91 119.5 . . ?
C107 C92 P2 117.0(4) . . ?
C107 C92 C149 118.9(5) . . ?
C149 C92 P2 124.1(4) . . ?
H93A C93 H93B 108.2 . . ?
C95 C93 H93A 109.6 . . ?
C95 C93 H93B 109.6 . . ?
C98 C93 H93A 109.6 . . ?
C98 C93 H93B 109.6 . . ?
C98 C93 C95 110.1(6) . . ?
C17 C94 P1 121.8(4) . . ?
C88 C94 P1 119.3(3) . . ?
C88 C94 C17 118.8(4) . . ?
C89 C95 C93 109.5(8) . . ?
C89 C95 H95 108.7 . . ?
C93 C95 H95 108.7 . . ?
C191 C95 C89 108.4(8) . . ?
C191 C95 C93 112.8(11) . . ?
C191 C95 H95 108.7 . . ?
C8 C96 H96 120.1 . . ?
C53 C96 C8 119.9(5) . . ?
C53 C96 H96 120.1 . . ?
C57 C97 H97A 109.6 . . ?
C57 C97 H97B 109.6 . . ?
C57 C97 C143 110.2(4) . . ?
H97A C97 H97B 108.1 . . ?
C143 C97 H97A 109.6 . . ?
C143 C97 H97B 109.6 . . ?
C9 C98 S11 112.5(3) . . ?
C9 C98 C45 110.1(6) . . ?
C9 C98 C93 108.6(6) . . ?
C45 C98 S11 109.6(4) . . ?
C45 C98 C93 107.7(6) . . ?
C93 C98 S11 108.3(4) . . ?
C22 C99 H99A 109.6 . . ?
C22 C99 H99B 109.6 . . ?
C25 C99 C22 110.3(4) . . ?
C25 C99 H99A 109.6 . . ?
C25 C99 H99B 109.6 . . ?
H99A C99 H99B 108.1 . . ?
C66 C100 H10A 109.7 . . ?
C66 C100 H10B 109.7 . . ?
C66 C100 C129 109.7(4) . . ?
H10A C100 H10B 108.2 . . ?
C129 C100 H10A 109.7 . . ?
C129 C100 H10B 109.7 . . ?
C33 C101 C49 110.5(5) . . ?
C33 C101 H101 109.7 . . ?
C33 C101 C120 108.7(5) . . ?
C49 C101 H101 109.7 . . ?
C120 C101 C49 108.5(4) . . ?
C120 C101 H101 109.7 . . ?
C130 C102 H102 109.3 . . ?
C130 C102 C184 109.2(4) . . ?
C144 C102 H102 109.3 . . ?
C144 C102 C130 109.7(4) . . ?
C144 C102 C184 110.1(5) . . ?
C184 C102 H102 109.3 . . ?
C30 C103 C37 108.4(4) . . ?
C30 C103 H10C 110.0 . . ?
C30 C103 H10D 110.0 . . ?
C37 C103 H10C 110.0 . . ?
C37 C103 H10D 110.0 . . ?
H10C C103 H10D 108.4 . . ?
C34 C104 H10E 109.8 . . ?
C34 C104 H10F 109.8 . . ?
C34 C104 C176 109.3(4) . . ?
H10E C104 H10F 108.3 . . ?
C176 C104 H10E 109.8 . . ?
C176 C104 H10F 109.8 . . ?
C110 C105 H105 119.8 . . ?
C110 C105 C145 120.4(6) . . ?
C145 C105 H105 119.8 . . ?
C64 C106 H106 109.2 . . ?
C64 C106 C146 109.0(4) . . ?
C146 C106 H106 109.2 . . ?
C184 C106 C64 110.3(5) . . ?
C184 C106 H106 109.2 . . ?
C184 C106 C146 109.7(5) . . ?
C79 C107 H107 119.7 . . ?
C92 C107 C79 120.7(6) . . ?
C92 C107 H107 119.7 . . ?
C34 C108 H10G 109.8 . . ?
C34 C108 H10H 109.8 . . ?
C34 C108 C139 109.5(5) . . ?
H10G C108 H10H 108.2 . . ?
C139 C108 H10G 109.8 . . ?
C139 C108 H10H 109.8 . . ?
C35 C109 C61 110.2(5) . . ?
C35 C109 H109 109.2 . . ?
C35 C109 C132 110.1(5) . . ?
C61 C109 H109 109.2 . . ?
C61 C109 C132 109.0(4) . . ?
C132 C109 H109 109.2 . . ?
C105 C110 P4 123.7(4) . . ?
C105 C110 C165 118.3(5) . . ?
C165 C110 P4 117.9(4) . . ?
C75 C111 C78 120.1(6) . . ?
C75 C111 H111 120.0 . . ?
C78 C111 H111 120.0 . . ?
C10 C112 H11A 109.7 . . ?
C10 C112 H11B 109.7 . . ?
C10 C112 C114 109.7(4) . . ?
H11A C112 H11B 108.2 . . ?
C114 C112 H11A 109.7 . . ?
C114 C112 H11B 109.7 . . ?
C118 C113 H113 120.2 . . ?
C171 C113 H113 120.2 . . ?
C171 C113 C118 119.7(6) . . ?
C50 C114 C112 108.8(4) . . ?
C50 C114 H114 109.8 . . ?
C112 C114 H114 109.8 . . ?
C168 C114 C50 108.5(4) . . ?
C168 C114 C112 110.2(4) . . ?
C168 C114 H114 109.8 . . ?
C33 C115 H115 110.2 . . ?
C72 C115 C33 108.7(4) . . ?
C72 C115 H115 110.2 . . ?
C123 C115 C33 109.0(5) . . ?
C123 C115 C72 108.3(4) . . ?
C123 C115 H115 110.2 . . ?
C63 C116 C68 120.3(5) . . ?
C63 C116 H116 119.9 . . ?
C68 C116 H116 119.9 . . ?
C65 C117 H11C 110.0 . . ?
C65 C117 H11D 110.0 . . ?
H11C C117 H11D 108.3 . . ?
C176 C117 C65 108.6(4) . . ?
C176 C117 H11C 110.0 . . ?
C176 C117 H11D 110.0 . . ?
C113 C118 H118 119.4 . . ?
C138 C118 C113 121.3(6) . . ?
C138 C118 H118 119.4 . . ?
C15 C119 H11E 109.9 . . ?
C15 C119 H11F 109.9 . . ?
C20 C119 C15 109.0(4) . . ?
C20 C119 H11E 109.9 . . ?
C20 C119 H11F 109.9 . . ?
H11E C119 H11F 108.3 . . ?
C52 C120 C101 110.6(4) . . ?
C52 C120 H12C 109.5 . . ?
C52 C120 H12D 109.5 . . ?
C101 C120 H12C 109.5 . . ?
C101 C120 H12D 109.5 . . ?
H12C C120 H12D 108.1 . . ?
C141 C121 H121 109.9 . . ?
C147 C121 H121 109.9 . . ?
C147 C121 C141 108.4(5) . . ?
C147 C121 C174 109.1(5) . . ?
C174 C121 H121 109.9 . . ?
C174 C121 C141 109.8(5) . . ?
C76 C122 H12E 109.9 . . ?
C76 C122 H12F 109.9 . . ?
C76 C122 C158 108.8(4) . . ?
H12E C122 H12F 108.3 . . ?
C158 C122 H12E 109.9 . . ?
C158 C122 H12F 109.9 . . ?
C115 C123 H12G 109.6 . . ?
C115 C123 H12H 109.6 . . ?
H12G C123 H12H 108.1 . . ?
C190 C123 C115 110.4(5) . . ?
C190 C123 H12G 109.6 . . ?
C190 C123 H12H 109.6 . . ?
C42 C124 H124 119.9 . . ?
C186 C124 C42 120.1(5) . . ?
C186 C124 H124 119.9 . . ?
C42 C125 H125 120.5 . . ?
C42 C125 C155 119.0(6) . . ?
C155 C125 H125 120.5 . . ?
C52 C126 H12I 109.8 . . ?
C52 C126 H12J 109.8 . . ?
H12I C126 H12J 108.3 . . ?
C190 C126 C52 109.2(4) . . ?
C190 C126 H12I 109.8 . . ?
C190 C126 H12J 109.8 . . ?
C3 C127 C13 109.4(5) . . ?
C3 C127 H12K 109.8 . . ?
C3 C127 H12L 109.8 . . ?
C13 C127 H12K 109.8 . . ?
C13 C127 H12L 109.8 . . ?
H12K C127 H12L 108.3 . . ?
C55 C128 C56 109.5(4) . . ?
C55 C128 H128 109.8 . . ?
C55 C128 C188 109.6(5) . . ?
C56 C128 H128 109.8 . . ?
C56 C128 C188 108.4(4) . . ?
C188 C128 H128 109.8 . . ?
C67 C129 C100 108.8(5) . . ?
C67 C129 H129 109.5 . . ?
C100 C129 H129 109.5 . . ?
C157 C129 C67 110.5(5) . . ?
C157 C129 C100 109.1(5) . . ?
C157 C129 H129 109.5 . . ?
C4 C130 C102 108.7(4) . . ?
C4 C130 H13A 109.9 . . ?
C4 C130 H13B 109.9 . . ?
C102 C130 H13A 109.9 . . ?
C102 C130 H13B 109.9 . . ?
H13A C130 H13B 108.3 . . ?
C155 C131 H131 119.9 . . ?
C186 C131 H131 119.9 . . ?
C186 C131 C155 120.2(6) . . ?
C20 C132 C109 109.6(4) . . ?
C20 C132 H13C 109.7 . . ?
C20 C132 H13D 109.7 . . ?
C109 C132 H13C 109.7 . . ?
C109 C132 H13D 109.7 . . ?
H13C C132 H13D 108.2 . . ?
H13E C133 H13F 108.4 . . ?
C139 C133 H13E 110.0 . . ?
C139 C133 H13F 110.0 . . ?
C139 C133 C176 108.3(5) . . ?
C176 C133 H13E 110.0 . . ?
C176 C133 H13F 110.0 . . ?
C34 C134 C65 109.5(4) . . ?
C34 C134 H13G 109.8 . . ?
C34 C134 H13H 109.8 . . ?
C65 C134 H13G 109.8 . . ?
C65 C134 H13H 109.8 . . ?
H13G C134 H13H 108.2 . . ?
C39 C135 H135 109.5 . . ?
C39 C135 C182 108.3(5) . . ?
C83 C135 C39 110.3(6) . . ?
C83 C135 H135 109.5 . . ?
C83 C135 C182 109.7(5) . . ?
C182 C135 H135 109.5 . . ?
C38 C136 H136 109.5 . . ?
C38 C136 C154 108.4(4) . . ?
C154 C136 H136 109.5 . . ?
C188 C136 C38 110.0(4) . . ?
C188 C136 H136 109.5 . . ?
C188 C136 C154 109.8(4) . . ?
C15 C137 H13I 109.9 . . ?
C15 C137 H13J 109.9 . . ?
C51 C137 C15 108.7(4) . . ?
C51 C137 H13I 109.9 . . ?
C51 C137 H13J 109.9 . . ?
H13I C137 H13J 108.3 . . ?
C91 C138 P2 123.6(5) . . ?
C118 C138 P2 118.8(4) . . ?
C118 C138 C91 117.5(5) . . ?
C69 C139 C108 108.5(5) . . ?
C69 C139 H139 109.0 . . ?
C108 C139 H139 109.0 . . ?
C133 C139 C69 110.4(6) . . ?
C133 C139 C108 111.0(5) . . ?
C133 C139 H139 109.0 . . ?
C7 C140 C32 109.5(4) . . ?
C7 C140 H140 109.3 . . ?
C32 C140 H140 109.3 . . ?
C84 C140 C7 110.5(4) . . ?
C84 C140 C32 109.0(4) . . ?
C84 C140 H140 109.3 . . ?
C57 C141 C121 109.4(5) . . ?
C57 C141 H14C 109.8 . . ?
C57 C141 H14D 109.8 . . ?
C121 C141 H14C 109.8 . . ?
C121 C141 H14D 109.8 . . ?
H14C C141 H14D 108.2 . . ?
C20 C142 C51 108.5(4) . . ?
C20 C142 H14E 110.0 . . ?
C20 C142 H14F 110.0 . . ?
C51 C142 H14E 110.0 . . ?
C51 C142 H14F 110.0 . . ?
H14E C142 H14F 108.4 . . ?
C97 C143 H143 109.7 . . ?
C97 C143 C180 108.4(5) . . ?
C147 C143 C97 109.5(5) . . ?
C147 C143 H143 109.7 . . ?
C147 C143 C180 109.8(4) . . ?
C180 C143 H143 109.7 . . ?
C60 C144 C102 109.2(4) . . ?
C60 C144 H14G 109.8 . . ?
C60 C144 H14H 109.8 . . ?
C102 C144 H14G 109.8 . . ?
C102 C144 H14H 109.8 . . ?
H14G C144 H14H 108.3 . . ?
C21 C145 C105 119.2(7) . . ?
C21 C145 H145 120.4 . . ?
C105 C145 H145 120.4 . . ?
C4 C146 C106 109.2(4) . . ?
C4 C146 H14I 109.8 . . ?
C4 C146 H14J 109.8 . . ?
C106 C146 H14I 109.8 . . ?
C106 C146 H14J 109.8 . . ?
H14I C146 H14J 108.3 . . ?
C121 C147 H14K 109.4 . . ?
C121 C147 H14L 109.4 . . ?
C143 C147 C121 111.0(5) . . ?
C143 C147 H14K 109.4 . . ?
C143 C147 H14L 109.4 . . ?
H14K C147 H14L 108.0 . . ?
C85 C148 P4 122.1(4) . . ?
C162 C148 P4 118.0(4) . . ?
C162 C148 C85 119.9(5) . . ?
C92 C149 H149 120.0 . . ?
C175 C149 C92 120.0(6) . . ?
C175 C149 H149 120.0 . . ?
C77 C150 P3 124.0(5) . . ?
C163 C150 P3 118.6(4) . . ?
C163 C150 C77 117.3(6) . . ?
C11 C151 H151 119.8 . . ?
C166 C151 C11 120.3(6) . . ?
C166 C151 H151 119.8 . . ?
C3 C152 H15A 110.0 . . ?
C3 C152 H15B 110.0 . . ?
C66 C152 C3 108.5(4) . . ?
C66 C152 H15A 110.0 . . ?
C66 C152 H15B 110.0 . . ?
H15A C152 H15B 108.4 . . ?
C39 C153 C59 108.0(6) . . ?
C39 C153 H153 109.7 . . ?
C59 C153 H153 109.7 . . ?
C81 C153 C39 110.5(5) . . ?
C81 C153 C59 109.2(6) . . ?
C81 C153 H153 109.7 . . ?
C86 C154 C136 109.2(4) . . ?
C86 C154 H15C 109.8 . . ?
C86 C154 H15D 109.8 . . ?
C136 C154 H15C 109.8 . . ?
C136 C154 H15D 109.8 . . ?
H15C C154 H15D 108.3 . . ?
C125 C155 H155 119.4 . . ?
C131 C155 C125 121.1(6) . . ?
C131 C155 H155 119.4 . . ?
C70 C156 H156 119.5 . . ?
C172 C156 C70 120.9(6) . . ?
C172 C156 H156 119.5 . . ?
C13 C157 C129 110.6(5) . . ?
C13 C157 H15E 109.5 . . ?
C13 C157 H15F 109.5 . . ?
C129 C157 H15E 109.5 . . ?
C129 C157 H15F 109.5 . . ?
H15E C157 H15F 108.1 . . ?
C29 C158 C122 109.1(4) . . ?
C29 C158 H158 109.3 . . ?
C122 C158 H158 109.3 . . ?
C160 C158 C29 110.1(5) . . ?
C160 C158 C122 109.8(4) . . ?
C160 C158 H158 109.3 . . ?
C9 C159 H159 109.4 . . ?
C89 C159 C9 109.3(7) . . ?
C89 C159 H159 109.4 . . ?
C183 C159 C9 109.1(7) . . ?
C183 C159 C89 110.2(6) . . ?
C183 C159 H159 109.4 . . ?
C22 C160 H16C 109.7 . . ?
C22 C160 H16D 109.7 . . ?
C158 C160 C22 109.7(4) . . ?
C158 C160 H16C 109.7 . . ?
C158 C160 H16D 109.7 . . ?
H16C C160 H16D 108.2 . . ?
C162 C161 H161 120.4 . . ?
C162 C161 C187 119.1(6) . . ?
C187 C161 H161 120.4 . . ?
C148 C162 C161 120.7(5) . . ?
C148 C162 H162 119.6 . . ?
C161 C162 H162 119.6 . . ?
C87 C163 H163 118.9 . . ?
C150 C163 C87 122.3(7) . . ?
C150 C163 H163 118.9 . . ?
C19 C164 C88 120.2(5) . . ?
C19 C164 H164 119.9 . . ?
C88 C164 H164 119.9 . . ?
C23 C165 C110 121.4(7) . . ?
C23 C165 H165 119.3 . . ?
C110 C165 H165 119.3 . . ?
C58 C166 H166 119.9 . . ?
C151 C166 C58 120.1(5) . . ?
C151 C166 H166 119.9 . . ?
C43 C167 C75 119.5(6) . . ?
C43 C167 H167 120.3 . . ?
C75 C167 H167 120.3 . . ?
C90 C168 H16E 109.7 . . ?
C90 C168 H16F 109.7 . . ?
C114 C168 C90 109.9(4) . . ?
C114 C168 H16E 109.7 . . ?
C114 C168 H16F 109.7 . . ?
H16E C168 H16F 108.2 . . ?
C87 C169 H169 120.6 . . ?
C181 C169 C87 118.9(7) . . ?
C181 C169 H169 120.6 . . ?
C10 C170 C90 109.4(4) . . ?
C10 C170 H17A 109.8 . . ?
C10 C170 H17B 109.8 . . ?
C90 C170 H17A 109.8 . . ?
C90 C170 H17B 109.8 . . ?
H17A C170 H17B 108.2 . . ?
C113 C171 H171 120.1 . . ?
C189 C171 C113 119.8(6) . . ?
C189 C171 H171 120.1 . . ?
C53 C172 H172 120.3 . . ?
C156 C172 C53 119.4(5) . . ?
C156 C172 H172 120.3 . . ?
C79 C173 H173 119.6 . . ?
C79 C173 C175 120.8(6) . . ?
C175 C173 H173 119.6 . . ?
C28 C174 C121 109.9(4) . . ?
C28 C174 H17C 109.7 . . ?
C28 C174 H17D 109.7 . . ?
C121 C174 H17C 109.7 . . ?
C121 C174 H17D 109.7 . . ?
H17C C174 H17D 108.2 . . ?
C149 C175 H175 119.9 . . ?
C173 C175 C149 120.3(7) . . ?
C173 C175 H175 119.9 . . ?
C104 C176 H176 108.9 . . ?
C117 C176 C104 109.8(5) . . ?
C117 C176 H176 108.9 . . ?
C133 C176 C104 109.3(5) . . ?
C133 C176 C117 110.9(5) . . ?
C133 C176 H176 108.9 . . ?
C5 C177 H177 120.1 . . ?
C179 C177 C5 119.9(7) . . ?
C179 C177 H177 120.1 . . ?
C71 C178 P3 117.3(4) . . ?
C71 C178 C73 118.7(6) . . ?
C73 C178 P3 123.9(5) . . ?
C73 C179 C177 120.3(7) . . ?
C73 C179 H179 119.8 . . ?
C177 C179 H179 119.8 . . ?
C28 C180 C143 110.4(4) . . ?
C28 C180 H18A 109.6 . . ?
C28 C180 H18B 109.6 . . ?
C143 C180 H18A 109.6 . . ?
C143 C180 H18B 109.6 . . ?
H18A C180 H18B 108.1 . . ?
C77 C181 H181 119.0 . . ?
C169 C181 C77 122.1(7) . . ?
C169 C181 H181 119.0 . . ?
C30 C182 C135 109.5(4) . . ?
C30 C182 H18C 109.8 . . ?
C30 C182 H18D 109.8 . . ?
C135 C182 H18C 109.8 . . ?
C135 C182 H18D 109.8 . . ?
H18C C182 H18D 108.2 . . ?
C47 C183 H18E 110.1 . . ?
C47 C183 H18F 110.1 . . ?
C159 C183 C47 107.8(6) . . ?
C159 C183 H18E 110.1 . . ?
C159 C183 H18F 110.1 . . ?
H18E C183 H18F 108.5 . . ?
C102 C184 H18G 109.9 . . ?
C102 C184 H18H 109.9 . . ?
C106 C184 C102 108.9(4) . . ?
C106 C184 H18G 109.9 . . ?
C106 C184 H18H 109.9 . . ?
H18G C184 H18H 108.3 . . ?
C85 C185 H185 120.2 . . ?
C85 C185 C187 119.6(6) . . ?
C187 C185 H185 120.2 . . ?
C124 C186 H186 119.6 . . ?
C131 C186 C124 120.7(6) . . ?
C131 C186 H186 119.6 . . ?
C161 C187 C185 120.9(6) . . ?
C161 C187 H187 119.5 . . ?
C185 C187 H187 119.5 . . ?
C128 C188 H18I 109.7 . . ?
C128 C188 H18J 109.7 . . ?
C136 C188 C128 110.0(4) . . ?
C136 C188 H18I 109.7 . . ?
C136 C188 H18J 109.7 . . ?
H18I C188 H18J 108.2 . . ?
C91 C189 H189 119.7 . . ?
C171 C189 C91 120.6(7) . . ?
C171 C189 H189 119.7 . . ?
C49 C190 H190 109.3 . . ?
C123 C190 C49 109.5(5) . . ?
C123 C190 H190 109.3 . . ?
C126 C190 C49 109.2(5) . . ?
C126 C190 C123 110.3(5) . . ?
C126 C190 H190 109.3 . . ?
C47 C191 H191 124.7 . . ?
C95 C191 C47 110.5(7) . . ?
C95 C191 H191 124.7 . . ?
C54 C192 H192 119.9 . . ?
C63 C192 C54 120.2(5) . . ?
C63 C192 H192 119.9 . . ?
Cu9 Cl1 Cu17 80.31(4) . . ?
Cu16 Cl2 Cu11 74.67(4) . . ?
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
Cu19 S7 2.2272(11) . ?
Cu19 S10 2.3015(12) . ?
Cu19 P1 2.2052(12) . ?
Cu20 Cu3 2.7052(10) . ?
Cu20 S11 2.1712(13) . ?
Cu20 S12 2.1623(13) . ?
Cu3 S1 2.2152(13) . ?
Cu3 S6 2.4354(12) . ?
Cu3 S11 2.2197(13) . ?
Cu4 S1 2.3104(12) . ?
Cu4 S4 2.2256(11) . ?
Cu4 P3 2.2096(13) . ?
Cu Cu7 2.6920(9) . ?
Cu Cu8 2.5425(9) . ?
Cu Cu9 2.4751(8) . ?
Cu Cu11 2.8297(9) . ?
Cu Cu14 2.5110(8) . ?
Cu Cu16 2.4753(9) . ?
Cu Cu17 2.9895(11) . ?
Cu Cu18 2.6680(9) . ?
Cu H 1.68(5) . ?
Cu HA 1.73(3) . ?
Cu HB 1.61(4) . ?
Cu6 Cu7 2.7773(9) . ?
Cu6 S3 2.3165(12) . ?
Cu6 S9 2.2513(12) . ?
Cu6 P4 2.2165(13) . ?
Cu7 Cu8 2.9967(9) . ?
Cu7 Cu14 3.0156(9) . ?
Cu7 S2 2.1941(13) . ?
Cu7 S9 2.2080(14) . ?
Cu8 Cu14 2.8006(8) . ?
Cu8 Cu18 2.9365(9) . ?
Cu8 S9 2.3442(12) . ?
Cu8 S12 2.2881(12) . ?
Cu8 HA 1.73(3) . ?
Cu9 Cu10 2.8102(9) . ?
Cu9 Cu11 2.8917(9) . ?
Cu9 Cu17 3.0140(10) . ?
Cu9 S1 2.2592(11) . ?
Cu9 Cl1 2.3181(13) . ?
Cu9 H 2.03(5) . ?
Cu9 HA 2.01(3) . ?
Cu10 Cu11 2.5481(9) . ?
Cu10 Cu16 2.8034(9) . ?
Cu10 Cu17 2.5784(9) . ?
Cu10 S4 2.2333(12) . ?
Cu10 S7 2.2202(12) . ?
Cu10 H 1.83(5) . ?
Cu11 Cu16 2.8357(9) . ?
Cu11 S4 2.3422(12) . ?
Cu11 S6 2.2891(12) . ?
Cu11 Cl2 2.3609(12) . ?
Cu11 H 1.96(5) . ?
Cu12 Cu18 2.8538(9) . ?
Cu12 S8 2.2427(12) . ?
Cu12 S12 2.3309(12) . ?
Cu12 P2 2.2195(13) . ?
Cu13 Cu15 2.7031(9) . ?
Cu13 S2 2.4554(12) . ?
Cu13 S5 2.2208(13) . ?
Cu13 S10 2.2188(12) . ?
Cu14 Cu18 2.9340(9) . ?
Cu14 S3 2.2763(12) . ?
Cu14 S8 2.3327(12) . ?
Cu14 HB 1.72(4) . ?
Cu15 S3 2.1617(13) . ?
Cu15 S5 2.1666(14) . ?
Cu16 Cu17 2.9169(10) . ?
Cu16 S10 2.2556(12) . ?
Cu16 Cl2 2.3142(12) . ?
Cu16 H 1.92(5) . ?
Cu17 S2 2.2902(12) . ?
Cu17 S7 2.3295(14) . ?
Cu17 Cl1 2.3556(13) . ?
Cu18 S6 2.1929(12) . ?
Cu18 S8 2.2058(12) . ?
S1 C20 1.859(4) . ?
S2 C34 1.848(5) . ?
S3 C4 1.864(4) . ?
S4 C52 1.845(4) . ?
S5 C28 1.859(5) . ?
S6 C76 1.866(4) . ?
S7 C30 1.857(4) . ?
S8 C6 1.850(4) . ?
S9 C18 1.855(4) . ?
S10 C1 1.861(4) . ?
S11 C98 1.848(5) . ?
S12 C66 1.854(4) . ?
P1 C42 1.830(5) . ?
P1 C78 1.830(5) . ?
P1 C94 1.820(4) . ?
P2 C58 1.827(5) . ?
P2 C92 1.817(5) . ?
P2 C138 1.837(5) . ?
P3 C54 1.819(5) . ?
P3 C150 1.825(6) . ?
P3 C178 1.825(6) . ?
P4 C8 1.817(5) . ?
P4 C110 1.822(5) . ?
P4 C148 1.830(5) . ?
C1 C14 1.540(6) . ?
C1 C32 1.524(6) . ?
C1 C40 1.532(6) . ?
C2 H2 0.9500 . ?
C2 C43 1.386(8) . ?
C2 C78 1.370(8) . ?
C3 H3 1.0000 . ?
C3 C67 1.517(9) . ?
C3 C127 1.521(9) . ?
C3 C152 1.555(8) . ?
C4 C44 1.532(6) . ?
C4 C130 1.525(6) . ?
C4 C146 1.525(6) . ?
C5 H5 0.9500 . ?
C5 C71 1.381(9) . ?
C5 C177 1.407(11) . ?
C6 C16 1.524(6) . ?
C6 C46 1.536(6) . ?
C6 C50 1.524(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C24 1.516(7) . ?
C7 C140 1.523(7) . ?
C8 C70 1.386(7) . ?
C8 C96 1.386(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C98 1.494(8) . ?
C9 C159 1.547(8) . ?
C10 H10 1.0000 . ?
C10 C16 1.535(6) . ?
C10 C112 1.524(7) . ?
C10 C170 1.524(7) . ?
C11 H11 0.9500 . ?
C11 C31 1.379(8) . ?
C11 C151 1.372(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C22 1.548(6) . ?
C12 C76 1.526(6) . ?
C13 H13 1.0000 . ?
C13 C82 1.543(7) . ?
C13 C127 1.537(9) . ?
C13 C157 1.505(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C24 1.543(6) . ?
C15 H15 1.0000 . ?
C15 C61 1.508(9) . ?
C15 C119 1.547(7) . ?
C15 C137 1.521(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C41 1.370(8) . ?
C17 C94 1.396(7) . ?
C18 C36 1.530(6) . ?
C18 C38 1.531(6) . ?
C18 C56 1.526(6) . ?
C19 H19 0.9500 . ?
C19 C41 1.374(9) . ?
C19 C164 1.380(8) . ?
C20 C119 1.521(7) . ?
C20 C132 1.529(7) . ?
C20 C142 1.510(6) . ?
C21 H21 0.9500 . ?
C21 C23 1.348(11) . ?
C21 C145 1.378(11) . ?
C22 H22 1.0000 . ?
C22 C99 1.530(8) . ?
C22 C160 1.528(7) . ?
C23 H23 0.9500 . ?
C23 C165 1.373(9) . ?
C24 H24 1.0000 . ?
C24 C74 1.528(7) . ?
C25 H25 1.0000 . ?
C25 C29 1.522(8) . ?
C25 C62 1.539(7) . ?
C25 C99 1.516(8) . ?
C26 H26 1.0000 . ?
C26 C40 1.539(6) . ?
C26 C74 1.525(6) . ?
C26 C84 1.520(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(6) . ?
C27 C57 1.547(8) . ?
C28 C174 1.529(7) . ?
C28 C180 1.526(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C158 1.536(8) . ?
C30 C59 1.518(7) . ?
C30 C103 1.523(7) . ?
C30 C182 1.514(7) . ?
C31 H31 0.9500 . ?
C31 C80 1.391(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C140 1.546(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C101 1.514(9) . ?
C33 C115 1.542(8) . ?
C34 C104 1.529(6) . ?
C34 C108 1.526(7) . ?
C34 C134 1.527(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C51 1.521(10) . ?
C35 C109 1.503(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C86 1.526(7) . ?
C37 H37 1.0000 . ?
C37 C81 1.496(9) . ?
C37 C83 1.502(9) . ?
C37 C103 1.555(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C136 1.531(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C135 1.502(10) . ?
C39 C153 1.535(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41 0.9500 . ?
C42 C124 1.396(7) . ?
C42 C125 1.389(7) . ?
C43 H43 0.9500 . ?
C43 C167 1.371(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C60 1.530(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C47 1.571(10) . ?
C45 C98 1.511(8) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C90 1.547(6) . ?
C47 H47 1.0000 . ?
C47 C183 1.522(13) . ?
C47 C191 1.502(15) . ?
C48 H48 0.9500 . ?
C48 C54 1.377(7) . ?
C48 C68 1.377(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C101 1.533(8) . ?
C49 C190 1.532(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C114 1.531(6) . ?
C51 H51 1.0000 . ?
C51 C137 1.520(9) . ?
C51 C142 1.553(7) . ?
C52 C72 1.526(7) . ?
C52 C120 1.523(6) . ?
C52 C126 1.536(6) . ?
C53 H53 0.9500 . ?
C53 C96 1.378(8) . ?
C53 C172 1.369(9) . ?
C54 C192 1.404(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C86 1.514(8) . ?
C55 C128 1.522(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C128 1.538(7) . ?
C57 H57 1.0000 . ?
C57 C97 1.505(9) . ?
C57 C141 1.529(9) . ?
C58 C80 1.373(7) . ?
C58 C166 1.391(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C153 1.558(8) . ?
C60 H60 1.0000 . ?
C60 C64 1.535(7) . ?
C60 C144 1.518(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C109 1.503(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C76 1.523(6) . ?
C63 H63 0.9500 . ?
C63 C116 1.369(9) . ?
C63 C192 1.380(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C106 1.525(8) . ?
C65 H65 1.0000 . ?
C65 C69 1.528(9) . ?
C65 C117 1.536(8) . ?
C65 C134 1.536(7) . ?
C66 C82 1.520(7) . ?
C66 C100 1.517(6) . ?
C66 C152 1.523(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C129 1.523(10) . ?
C68 H68 0.9500 . ?
C68 C116 1.383(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C139 1.524(9) . ?
C70 H70 0.9500 . ?
C70 C156 1.377(8) . ?
C71 H71 0.9500 . ?
C71 C178 1.389(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C115 1.539(7) . ?
C73 H73 0.9500 . ?
C73 C178 1.400(8) . ?
C73 C179 1.372(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75 0.9500 . ?
C75 C111 1.374(8) . ?
C75 C167 1.374(9) . ?
C76 C122 1.532(6) . ?
C77 H77 0.9500 . ?
C77 C150 1.391(8) . ?
C77 C181 1.386(9) . ?
C78 C111 1.381(7) . ?
C79 H79 0.9500 . ?
C79 C107 1.384(8) . ?
C79 C173 1.355(10) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C153 1.518(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C135 1.496(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C140 1.515(7) . ?
C85 H85 0.9500 . ?
C85 C148 1.390(7) . ?
C85 C185 1.376(9) . ?
C86 H86 1.0000 . ?
C86 C154 1.539(7) . ?
C87 H87 0.9500 . ?
C87 C163 1.387(9) . ?
C87 C169 1.389(11) . ?
C88 H88 0.9500 . ?
C88 C94 1.381(7) . ?
C88 C164 1.381(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C95 1.494(13) . ?
C89 C159 1.514(12) . ?
C90 H90 1.0000 . ?
C90 C168 1.532(7) . ?
C90 C170 1.529(7) . ?
C91 H91 0.9500 . ?
C91 C138 1.374(8) . ?
C91 C189 1.377(10) . ?
C92 C107 1.380(7) . ?
C92 C149 1.381(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C95 1.531(10) . ?
C93 C98 1.516(8) . ?
C95 H95 1.0000 . ?
C95 C191 1.403(16) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C143 1.506(8) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C129 1.525(7) . ?
C101 H101 1.0000 . ?
C101 C120 1.529(7) . ?
C102 H102 1.0000 . ?
C102 C130 1.536(7) . ?
C102 C144 1.535(8) . ?
C102 C184 1.537(7) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C104 C176 1.547(7) . ?
C105 H105 0.9500 . ?
C105 C110 1.364(8) . ?
C105 C145 1.414(8) . ?
C106 H106 1.0000 . ?
C106 C146 1.530(7) . ?
C106 C184 1.524(8) . ?
C107 H107 0.9500 . ?
C108 H10G 0.9900 . ?
C108 H10H 0.9900 . ?
C108 C139 1.531(8) . ?
C109 H109 1.0000 . ?
C109 C132 1.534(7) . ?
C110 C165 1.375(8) . ?
C111 H111 0.9500 . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C114 1.532(7) . ?
C113 H113 0.9500 . ?
C113 C118 1.384(8) . ?
C113 C171 1.362(10) . ?
C114 H114 1.0000 . ?
C114 C168 1.523(7) . ?
C115 H115 1.0000 . ?
C115 C123 1.534(8) . ?
C116 H116 0.9500 . ?
C117 H11C 0.9900 . ?
C117 H11D 0.9900 . ?
C117 C176 1.521(8) . ?
C118 H118 0.9500 . ?
C118 C138 1.370(7) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 H121 1.0000 . ?
C121 C141 1.534(8) . ?
C121 C147 1.510(9) . ?
C121 C174 1.532(7) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 C158 1.537(7) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C190 1.525(9) . ?
C124 H124 0.9500 . ?
C124 C186 1.388(7) . ?
C125 H125 0.9500 . ?
C125 C155 1.399(8) . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C126 C190 1.520(7) . ?
C127 H12K 0.9900 . ?
C127 H12L 0.9900 . ?
C128 H128 1.0000 . ?
C128 C188 1.540(7) . ?
C129 H129 1.0000 . ?
C129 C157 1.519(9) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 H131 0.9500 . ?
C131 C155 1.361(9) . ?
C131 C186 1.347(9) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C133 C139 1.512(9) . ?
C133 C176 1.518(9) . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C135 H135 1.0000 . ?
C135 C182 1.552(7) . ?
C136 H136 1.0000 . ?
C136 C154 1.540(7) . ?
C136 C188 1.510(7) . ?
C137 H13I 0.9900 . ?
C137 H13J 0.9900 . ?
C139 H139 1.0000 . ?
C140 H140 1.0000 . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 H143 1.0000 . ?
C143 C147 1.498(8) . ?
C143 C180 1.534(7) . ?
C144 H14G 0.9900 . ?
C144 H14H 0.9900 . ?
C145 H145 0.9500 . ?
C146 H14I 0.9900 . ?
C146 H14J 0.9900 . ?
C147 H14K 0.9900 . ?
C147 H14L 0.9900 . ?
C148 C162 1.373(7) . ?
C149 H149 0.9500 . ?
C149 C175 1.372(9) . ?
C150 C163 1.372(9) . ?
C151 H151 0.9500 . ?
C151 C166 1.369(7) . ?
C152 H15A 0.9900 . ?
C152 H15B 0.9900 . ?
C153 H153 1.0000 . ?
C154 H15C 0.9900 . ?
C154 H15D 0.9900 . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C156 C172 1.358(8) . ?
C157 H15E 0.9900 . ?
C157 H15F 0.9900 . ?
C158 H158 1.0000 . ?
C158 C160 1.521(8) . ?
C159 H159 1.0000 . ?
C159 C183 1.494(12) . ?
C160 H16C 0.9900 . ?
C160 H16D 0.9900 . ?
C161 H161 0.9500 . ?
C161 C162 1.375(8) . ?
C161 C187 1.377(10) . ?
C162 H162 0.9500 . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C167 H167 0.9500 . ?
C168 H16E 0.9900 . ?
C168 H16F 0.9900 . ?
C169 H169 0.9500 . ?
C169 C181 1.344(11) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 H171 0.9500 . ?
C171 C189 1.344(11) . ?
C172 H172 0.9500 . ?
C173 H173 0.9500 . ?
C173 C175 1.369(10) . ?
C174 H17C 0.9900 . ?
C174 H17D 0.9900 . ?
C175 H175 0.9500 . ?
C176 H176 1.0000 . ?
C177 H177 0.9500 . ?
C177 C179 1.380(11) . ?
C179 H179 0.9500 . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C181 H181 0.9500 . ?
C182 H18C 0.9900 . ?
C182 H18D 0.9900 . ?
C183 H18E 0.9900 . ?
C183 H18F 0.9900 . ?
C184 H18G 0.9900 . ?
C184 H18H 0.9900 . ?
C185 H185 0.9500 . ?
C185 C187 1.382(11) . ?
C186 H186 0.9500 . ?
C187 H187 0.9500 . ?
C188 H18I 0.9900 . ?
C188 H18J 0.9900 . ?
C189 H189 0.9500 . ?
C190 H190 1.0000 . ?
C191 H191 0.9500 . ?
C192 H192 0.9500 . ?
loop_
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Cu19 S7 C30 C59 45.7(4) . . . . ?
Cu19 S7 C30 C103 -74.9(4) . . . . ?
Cu19 S7 C30 C182 166.2(3) . . . . ?
Cu19 S10 C1 C14 56.7(3) . . . . ?
Cu19 S10 C1 C32 -63.0(3) . . . . ?
Cu19 S10 C1 C40 177.6(2) . . . . ?
Cu19 P1 C42 C124 36.6(4) . . . . ?
Cu19 P1 C42 C125 -139.1(4) . . . . ?
Cu19 P1 C78 C2 50.7(5) . . . . ?
Cu19 P1 C78 C111 -134.8(4) . . . . ?
Cu19 P1 C94 C17 -167.5(4) . . . . ?
Cu19 P1 C94 C88 9.1(5) . . . . ?
Cu20 S11 C98 C9 46.5(5) . . . . ?
Cu20 S11 C98 C45 -76.3(5) . . . . ?
Cu20 S11 C98 C93 166.5(5) . . . . ?
Cu20 S12 C66 C82 -59.4(3) . . . . ?
Cu20 S12 C66 C100 62.0(4) . . . . ?
Cu20 S12 C66 C152 -177.9(3) . . . . ?
Cu3 S1 C20 C119 67.2(4) . . . . ?
Cu3 S1 C20 C132 -174.6(3) . . . . ?
Cu3 S1 C20 C142 -54.5(4) . . . . ?
Cu3 S6 C76 C12 150.0(3) . . . . ?
Cu3 S6 C76 C62 -88.8(3) . . . . ?
Cu3 S6 C76 C122 30.4(3) . . . . ?
Cu3 S11 C98 C9 -35.5(5) . . . . ?
Cu3 S11 C98 C45 -158.2(5) . . . . ?
Cu3 S11 C98 C93 84.5(5) . . . . ?
Cu4 S1 C20 C119 -169.2(3) . . . . ?
Cu4 S1 C20 C132 -51.0(3) . . . . ?
Cu4 S1 C20 C142 69.1(4) . . . . ?
Cu4 S4 C52 C72 -77.8(3) . . . . ?
Cu4 S4 C52 C120 162.2(3) . . . . ?
Cu4 S4 C52 C126 43.3(4) . . . . ?
Cu4 P3 C54 C48 5.2(5) . . . . ?
Cu4 P3 C54 C192 -168.8(4) . . . . ?
Cu4 P3 C150 C77 -112.2(4) . . . . ?
Cu4 P3 C150 C163 69.2(5) . . . . ?
Cu4 P3 C178 C71 44.3(5) . . . . ?
Cu4 P3 C178 C73 -134.2(5) . . . . ?
Cu6 S3 C4 C44 179.6(3) . . . . ?
Cu6 S3 C4 C130 -59.5(3) . . . . ?
Cu6 S3 C4 C146 61.1(3) . . . . ?
Cu6 S9 C18 C36 57.2(3) . . . . ?
Cu6 S9 C18 C38 176.9(2) . . . . ?
Cu6 S9 C18 C56 -63.6(3) . . . . ?
Cu6 P4 C8 C70 -38.5(4) . . . . ?
Cu6 P4 C8 C96 143.4(4) . . . . ?
Cu6 P4 C110 C105 99.5(4) . . . . ?
Cu6 P4 C110 C165 -77.6(5) . . . . ?
Cu6 P4 C148 C85 167.4(5) . . . . ?
Cu6 P4 C148 C162 -11.8(5) . . . . ?
Cu7 S2 C34 C104 -65.1(3) . . . . ?
Cu7 S2 C34 C108 175.7(3) . . . . ?
Cu7 S2 C34 C134 56.1(4) . . . . ?
Cu7 S9 C18 C36 -29.9(3) . . . . ?
Cu7 S9 C18 C38 89.9(3) . . . . ?
Cu7 S9 C18 C56 -150.6(3) . . . . ?
Cu8 S9 C18 C36 -120.3(3) . . . . ?
Cu8 S9 C18 C38 -0.5(3) . . . . ?
Cu8 S9 C18 C56 119.0(3) . . . . ?
Cu8 S12 C66 C82 42.5(4) . . . . ?
Cu8 S12 C66 C100 163.9(3) . . . . ?
Cu8 S12 C66 C152 -76.0(3) . . . . ?
Cu9 S1 C20 C119 -42.5(4) . . . . ?
Cu9 S1 C20 C132 75.6(3) . . . . ?
Cu9 S1 C20 C142 -164.3(3) . . . . ?
Cu10 S4 C52 C72 122.7(3) . . . . ?
Cu10 S4 C52 C120 2.6(4) . . . . ?
Cu10 S4 C52 C126 -116.3(3) . . . . ?
Cu10 S7 C30 C59 -118.5(4) . . . . ?
Cu10 S7 C30 C103 121.0(3) . . . . ?
Cu10 S7 C30 C182 2.1(4) . . . . ?
Cu11 S4 C52 C72 48.7(3) . . . . ?
Cu11 S4 C52 C120 -71.4(4) . . . . ?
Cu11 S4 C52 C126 169.7(3) . . . . ?
Cu11 S6 C76 C12 25.7(3) . . . . ?
Cu11 S6 C76 C62 146.9(3) . . . . ?
Cu11 S6 C76 C122 -93.8(3) . . . . ?
Cu12 S8 C6 C16 59.1(3) . . . . ?
Cu12 S8 C6 C46 179.4(2) . . . . ?
Cu12 S8 C6 C50 -61.0(3) . . . . ?
Cu12 S12 C66 C82 -174.2(3) . . . . ?
Cu12 S12 C66 C100 -52.8(4) . . . . ?
Cu12 S12 C66 C152 67.3(3) . . . . ?
Cu12 P2 C58 C80 -7.3(5) . . . . ?
Cu12 P2 C58 C166 171.0(4) . . . . ?
Cu12 P2 C92 C107 -46.4(5) . . . . ?
Cu12 P2 C92 C149 134.9(5) . . . . ?
Cu12 P2 C138 C91 120.1(6) . . . . ?
Cu12 P2 C138 C118 -61.3(4) . . . . ?
Cu13 S2 C34 C104 155.3(3) . . . . ?
Cu13 S2 C34 C108 36.0(3) . . . . ?
Cu13 S2 C34 C134 -83.6(3) . . . . ?
Cu13 S5 C28 C27 -176.3(3) . . . . ?
Cu13 S5 C28 C174 -55.1(4) . . . . ?
Cu13 S5 C28 C180 65.1(3) . . . . ?
Cu13 S10 C1 C14 -68.5(3) . . . . ?
Cu13 S10 C1 C32 171.7(2) . . . . ?
Cu13 S10 C1 C40 52.4(3) . . . . ?
Cu14 S3 C4 C44 40.3(4) . . . . ?
Cu14 S3 C4 C130 161.3(3) . . . . ?
Cu14 S3 C4 C146 -78.1(3) . . . . ?
Cu14 S8 C6 C16 -117.1(3) . . . . ?
Cu14 S8 C6 C46 3.2(3) . . . . ?
Cu14 S8 C6 C50 122.7(3) . . . . ?
Cu15 S3 C4 C44 -63.3(3) . . . . ?
Cu15 S3 C4 C130 57.7(3) . . . . ?
Cu15 S3 C4 C146 178.3(3) . . . . ?
Cu15 S5 C28 C27 -93.6(4) . . . . ?
Cu15 S5 C28 C174 27.6(4) . . . . ?
Cu15 S5 C28 C180 147.8(3) . . . . ?
Cu16 S10 C1 C14 -174.7(3) . . . . ?
Cu16 S10 C1 C32 65.5(3) . . . . ?
Cu16 S10 C1 C40 -53.8(3) . . . . ?
Cu17 S2 C34 C104 34.9(4) . . . . ?
Cu17 S2 C34 C108 -84.4(3) . . . . ?
Cu17 S2 C34 C134 156.1(3) . . . . ?
Cu17 S7 C30 C59 165.1(3) . . . . ?
Cu17 S7 C30 C103 44.6(4) . . . . ?
Cu17 S7 C30 C182 -74.3(4) . . . . ?
Cu18 S6 C76 C12 -72.9(3) . . . . ?
Cu18 S6 C76 C62 48.3(3) . . . . ?
Cu18 S6 C76 C122 167.5(3) . . . . ?
Cu18 S8 C6 C16 -29.5(3) . . . . ?
Cu18 S8 C6 C46 90.7(3) . . . . ?
Cu18 S8 C6 C50 -149.7(2) . . . . ?
S1 C20 C119 C15 176.1(4) . . . . ?
S1 C20 C132 C109 179.5(4) . . . . ?
S1 C20 C142 C51 -177.8(4) . . . . ?
S2 C34 C104 C176 -178.9(3) . . . . ?
S2 C34 C108 C139 179.6(4) . . . . ?
S2 C34 C134 C65 177.5(4) . . . . ?
S3 C4 C44 C60 -179.3(3) . . . . ?
S3 C4 C130 C102 179.5(3) . . . . ?
S3 C4 C146 C106 179.8(4) . . . . ?
S4 C52 C72 C115 -179.0(3) . . . . ?
S4 C52 C120 C101 -179.9(4) . . . . ?
S4 C52 C126 C190 179.9(4) . . . . ?
S5 C28 C174 C121 -178.7(4) . . . . ?
S5 C28 C180 C143 178.2(3) . . . . ?
S6 C76 C122 C158 -179.1(4) . . . . ?
S7 C30 C59 C153 179.3(5) . . . . ?
S7 C30 C103 C37 -178.9(4) . . . . ?
S7 C30 C182 C135 179.8(4) . . . . ?
S8 C6 C16 C10 -179.3(3) . . . . ?
S8 C6 C46 C90 178.0(3) . . . . ?
S8 C6 C50 C114 -178.7(3) . . . . ?
S9 C18 C36 C86 -179.5(3) . . . . ?
S9 C18 C38 C136 177.2(3) . . . . ?
S9 C18 C56 C128 -178.6(3) . . . . ?
S10 C1 C14 C24 -179.3(3) . . . . ?
S10 C1 C32 C140 -178.6(3) . . . . ?
S10 C1 C40 C26 178.1(3) . . . . ?
S12 C66 C82 C13 -179.5(3) . . . . ?
S12 C66 C100 C129 179.1(4) . . . . ?
S12 C66 C152 C3 179.7(4) . . . . ?
P1 C42 C124 C186 -176.7(4) . . . . ?
P1 C42 C125 C155 176.6(5) . . . . ?
P1 C78 C111 C75 -174.0(5) . . . . ?
P2 C58 C80 C31 179.4(5) . . . . ?
P2 C58 C166 C151 -180.0(5) . . . . ?
P2 C92 C107 C79 -176.0(5) . . . . ?
P2 C92 C149 C175 176.9(5) . . . . ?
P3 C54 C192 C63 176.5(5) . . . . ?
P3 C150 C163 C87 179.2(6) . . . . ?
P4 C8 C70 C156 -176.9(4) . . . . ?
P4 C8 C96 C53 176.5(4) . . . . ?
P4 C110 C165 C23 -179.1(6) . . . . ?
P4 C148 C162 C161 -177.4(6) . . . . ?
C1 C14 C24 C7 60.8(5) . . . . ?
C1 C14 C24 C74 -60.7(5) . . . . ?
C1 C32 C140 C7 -60.8(5) . . . . ?
C1 C32 C140 C84 60.1(5) . . . . ?
C2 C43 C167 C75 -0.6(12) . . . . ?
C2 C78 C111 C75 0.3(8) . . . . ?
C3 C67 C129 C100 61.8(7) . . . . ?
C3 C67 C129 C157 -57.9(7) . . . . ?
C4 C44 C60 C64 60.8(6) . . . . ?
C4 C44 C60 C144 -59.7(5) . . . . ?
C5 C71 C178 P3 179.0(5) . . . . ?
C5 C71 C178 C73 -2.4(9) . . . . ?
C5 C177 C179 C73 -2.5(13) . . . . ?
C6 C46 C90 C168 -59.9(5) . . . . ?
C6 C46 C90 C170 60.5(5) . . . . ?
C6 C50 C114 C112 -59.8(5) . . . . ?
C6 C50 C114 C168 60.0(5) . . . . ?
C7 C24 C74 C26 -60.6(5) . . . . ?
C8 P4 C110 C105 -18.8(5) . . . . ?
C8 P4 C110 C165 164.2(4) . . . . ?
C8 P4 C148 C85 -73.2(6) . . . . ?
C8 P4 C148 C162 107.6(5) . . . . ?
C8 C70 C156 C172 0.3(9) . . . . ?
C9 C159 C183 C47 -63.7(8) . . . . ?
C10 C112 C114 C50 59.8(5) . . . . ?
C10 C112 C114 C168 -59.0(5) . . . . ?
C11 C31 C80 C58 -0.5(9) . . . . ?
C11 C151 C166 C58 1.8(10) . . . . ?
C12 C22 C99 C25 60.0(5) . . . . ?
C12 C22 C160 C158 -59.6(6) . . . . ?
C12 C76 C122 C158 60.3(5) . . . . ?
C14 C1 C32 C140 61.0(5) . . . . ?
C14 C1 C40 C26 -60.6(5) . . . . ?
C14 C24 C74 C26 61.2(5) . . . . ?
C15 C61 C109 C35 60.6(6) . . . . ?
C15 C61 C109 C132 -60.4(6) . . . . ?
C16 C6 C46 C90 -61.1(5) . . . . ?
C16 C6 C50 C114 60.5(5) . . . . ?
C16 C10 C112 C114 -60.3(5) . . . . ?
C16 C10 C170 C90 60.3(5) . . . . ?
C18 C36 C86 C55 59.3(5) . . . . ?
C18 C36 C86 C154 -60.7(5) . . . . ?
C18 C38 C136 C154 61.4(5) . . . . ?
C18 C38 C136 C188 -58.7(5) . . . . ?
C18 C56 C128 C55 -59.4(5) . . . . ?
C18 C56 C128 C188 60.2(6) . . . . ?
C21 C23 C165 C110 -1.4(12) . . . . ?
C22 C12 C76 S6 -179.3(3) . . . . ?
C22 C12 C76 C62 59.9(5) . . . . ?
C22 C12 C76 C122 -60.5(5) . . . . ?
C23 C21 C145 C105 2.1(11) . . . . ?
C24 C7 C140 C32 60.5(5) . . . . ?
C24 C7 C140 C84 -59.6(5) . . . . ?
C25 C29 C158 C122 -61.3(6) . . . . ?
C25 C29 C158 C160 59.2(6) . . . . ?
C25 C62 C76 S6 179.1(3) . . . . ?
C25 C62 C76 C12 -59.1(5) . . . . ?
C25 C62 C76 C122 60.9(5) . . . . ?
C26 C84 C140 C7 59.0(5) . . . . ?
C26 C84 C140 C32 -61.3(5) . . . . ?
C27 C28 C174 C121 -58.3(6) . . . . ?
C27 C28 C180 C143 59.9(6) . . . . ?
C27 C57 C97 C143 -60.0(6) . . . . ?
C27 C57 C141 C121 61.6(6) . . . . ?
C28 C27 C57 C97 58.3(6) . . . . ?
C28 C27 C57 C141 -61.9(6) . . . . ?
C29 C25 C62 C76 -61.2(6) . . . . ?
C29 C25 C99 C22 58.9(5) . . . . ?
C29 C158 C160 C22 -59.2(5) . . . . ?
C30 C59 C153 C39 -60.1(7) . . . . ?
C30 C59 C153 C81 60.1(7) . . . . ?
C31 C11 C151 C166 -1.3(11) . . . . ?
C32 C1 C14 C24 -60.5(5) . . . . ?
C32 C1 C40 C26 60.1(4) . . . . ?
C33 C101 C120 C52 -60.1(6) . . . . ?
C33 C115 C123 C190 -58.8(6) . . . . ?
C34 C104 C176 C117 -60.3(6) . . . . ?
C34 C104 C176 C133 61.6(6) . . . . ?
C34 C108 C139 C69 61.6(6) . . . . ?
C34 C108 C139 C133 -59.9(6) . . . . ?
C35 C51 C137 C15 -60.6(6) . . . . ?
C35 C51 C142 C20 60.8(6) . . . . ?
C35 C109 C132 C20 -59.2(6) . . . . ?
C36 C18 C38 C136 -61.5(5) . . . . ?
C36 C18 C56 C128 59.6(5) . . . . ?
C36 C86 C154 C136 60.8(6) . . . . ?
C37 C81 C153 C39 57.3(7) . . . . ?
C37 C81 C153 C59 -61.3(7) . . . . ?
C37 C83 C135 C39 -59.7(6) . . . . ?
C37 C83 C135 C182 59.5(7) . . . . ?
C38 C18 C36 C86 61.0(5) . . . . ?
C38 C18 C56 C128 -60.2(5) . . . . ?
C38 C136 C154 C86 -60.9(5) . . . . ?
C38 C136 C188 C128 60.2(6) . . . . ?
C39 C135 C182 C30 60.4(7) . . . . ?
C40 C1 C14 C24 60.6(5) . . . . ?
C40 C1 C32 C140 -60.0(5) . . . . ?
C40 C26 C74 C24 -60.6(5) . . . . ?
C40 C26 C84 C140 61.6(5) . . . . ?
C41 C17 C94 P1 175.3(5) . . . . ?
C41 C17 C94 C88 -1.4(9) . . . . ?
C41 C19 C164 C88 1.1(9) . . . . ?
C42 P1 C78 C2 171.9(4) . . . . ?
C42 P1 C78 C111 -13.6(5) . . . . ?
C42 P1 C94 C17 71.2(5) . . . . ?
C42 P1 C94 C88 -112.1(4) . . . . ?
C42 C124 C186 C131 0.3(8) . . . . ?
C42 C125 C155 C131 -0.9(10) . . . . ?
C43 C2 C78 P1 173.2(5) . . . . ?
C43 C2 C78 C111 -1.6(9) . . . . ?
C44 C4 C130 C102 -59.8(5) . . . . ?
C44 C4 C146 C106 60.9(5) . . . . ?
C44 C60 C64 C106 -60.8(6) . . . . ?
C44 C60 C144 C102 60.1(5) . . . . ?
C45 C47 C183 C159 64.5(9) . . . . ?
C45 C47 C191 C95 -56.7(11) . . . . ?
C46 C6 C16 C10 61.0(5) . . . . ?
C46 C6 C50 C114 -60.2(5) . . . . ?
C46 C90 C168 C114 61.8(5) . . . . ?
C46 C90 C170 C10 -60.4(5) . . . . ?
C47 C45 C98 S11 -176.4(7) . . . . ?
C47 C45 C98 C9 59.4(9) . . . . ?
C47 C45 C98 C93 -58.8(9) . . . . ?
C48 C54 C192 C63 2.3(9) . . . . ?
C48 C68 C116 C63 -0.6(9) . . . . ?
C49 C101 C120 C52 60.1(6) . . . . ?
C50 C6 C16 C10 -60.0(5) . . . . ?
C50 C6 C46 C90 59.6(5) . . . . ?
C50 C114 C168 C90 -61.3(5) . . . . ?
C51 C35 C109 C61 -59.8(6) . . . . ?
C51 C35 C109 C132 60.5(6) . . . . ?
C52 C72 C115 C33 58.8(5) . . . . ?
C52 C72 C115 C123 -59.5(6) . . . . ?
C52 C126 C190 C49 -61.5(6) . . . . ?
C52 C126 C190 C123 58.8(6) . . . . ?
C54 P3 C150 C77 120.5(5) . . . . ?
C54 P3 C150 C163 -58.0(5) . . . . ?
C54 P3 C178 C71 171.2(4) . . . . ?
C54 P3 C178 C73 -7.3(6) . . . . ?
C54 C48 C68 C116 -0.5(8) . . . . ?
C55 C86 C154 C136 -59.6(5) . . . . ?
C55 C128 C188 C136 58.9(6) . . . . ?
C56 C18 C36 C86 -59.6(5) . . . . ?
C56 C18 C38 C136 58.9(5) . . . . ?
C56 C128 C188 C136 -60.6(6) . . . . ?
C57 C27 C28 S5 -176.8(4) . . . . ?
C57 C27 C28 C174 60.5(6) . . . . ?
C57 C27 C28 C180 -57.7(6) . . . . ?
C57 C97 C143 C147 -59.0(6) . . . . ?
C57 C97 C143 C180 60.9(6) . . . . ?
C58 P2 C92 C107 -171.8(4) . . . . ?
C58 P2 C92 C149 9.5(5) . . . . ?
C58 P2 C138 C91 -109.7(6) . . . . ?
C58 P2 C138 C118 69.0(4) . . . . ?
C59 C30 C103 C37 60.5(6) . . . . ?
C59 C30 C182 C135 -59.9(6) . . . . ?
C60 C64 C106 C146 61.2(6) . . . . ?
C60 C64 C106 C184 -59.4(6) . . . . ?
C61 C15 C119 C20 -58.7(6) . . . . ?
C61 C15 C137 C51 60.7(6) . . . . ?
C61 C109 C132 C20 61.9(6) . . . . ?
C62 C25 C29 C158 61.4(6) . . . . ?
C62 C25 C99 C22 -60.6(5) . . . . ?
C62 C76 C122 C158 -60.1(5) . . . . ?
C64 C60 C144 C102 -59.2(5) . . . . ?
C64 C106 C146 C4 -61.1(6) . . . . ?
C64 C106 C184 C102 59.5(6) . . . . ?
C65 C69 C139 C108 -61.6(7) . . . . ?
C65 C69 C139 C133 60.3(7) . . . . ?
C65 C117 C176 C104 60.6(6) . . . . ?
C65 C117 C176 C133 -60.3(6) . . . . ?
C66 C100 C129 C67 -60.6(6) . . . . ?
C66 C100 C129 C157 60.0(6) . . . . ?
C67 C3 C127 C13 -57.6(6) . . . . ?
C67 C3 C152 C66 60.5(6) . . . . ?
C67 C129 C157 C13 59.0(6) . . . . ?
C68 C48 C54 P3 -174.5(4) . . . . ?
C68 C48 C54 C192 -0.3(8) . . . . ?
C69 C65 C117 C176 59.1(6) . . . . ?
C69 C65 C134 C34 -58.9(6) . . . . ?
C70 C8 C96 C53 -1.6(7) . . . . ?
C70 C156 C172 C53 -1.5(9) . . . . ?
C71 C5 C177 C179 1.4(12) . . . . ?
C72 C52 C120 C101 59.7(5) . . . . ?
C72 C52 C126 C190 -59.0(5) . . . . ?
C72 C115 C123 C190 59.4(7) . . . . ?
C74 C26 C40 C1 60.2(5) . . . . ?
C74 C26 C84 C140 -58.8(5) . . . . ?
C76 C12 C22 C99 -59.4(5) . . . . ?
C76 C12 C22 C160 59.7(5) . . . . ?
C76 C122 C158 C29 60.0(6) . . . . ?
C76 C122 C158 C160 -60.8(5) . . . . ?
C77 C150 C163 C87 0.6(9) . . . . ?
C78 P1 C42 C124 -90.9(4) . . . . ?
C78 P1 C42 C125 93.5(5) . . . . ?
C78 P1 C94 C17 -38.5(5) . . . . ?
C78 P1 C94 C88 138.1(4) . . . . ?
C78 C2 C43 C167 1.8(11) . . . . ?
C79 C173 C175 C149 1.3(12) . . . . ?
C80 C58 C166 C151 -1.7(9) . . . . ?
C81 C37 C83 C135 60.8(7) . . . . ?
C81 C37 C103 C30 -61.4(7) . . . . ?
C82 C13 C127 C3 -61.7(6) . . . . ?
C82 C13 C157 C129 59.4(7) . . . . ?
C82 C66 C100 C129 -59.5(6) . . . . ?
C82 C66 C152 C3 60.6(5) . . . . ?
C83 C37 C81 C153 -59.4(7) . . . . ?
C83 C37 C103 C30 60.5(7) . . . . ?
C83 C135 C182 C30 -60.0(7) . . . . ?
C84 C26 C40 C1 -60.2(5) . . . . ?
C84 C26 C74 C24 59.4(5) . . . . ?
C85 C148 C162 C161 3.4(10) . . . . ?
C85 C185 C187 C161 1.1(17) . . . . ?
C86 C55 C128 C56 59.4(6) . . . . ?
C86 C55 C128 C188 -59.4(6) . . . . ?
C87 C169 C181 C77 -1.0(12) . . . . ?
C89 C95 C191 C47 -64.0(10) . . . . ?
C89 C159 C183 C47 56.4(9) . . . . ?
C92 P2 C58 C80 112.6(5) . . . . ?
C92 P2 C58 C166 -69.0(5) . . . . ?
C92 P2 C138 C91 0.6(6) . . . . ?
C92 P2 C138 C118 179.3(4) . . . . ?
C92 C149 C175 C173 -0.2(11) . . . . ?
C93 C95 C191 C47 57.4(11) . . . . ?
C94 P1 C42 C124 163.1(4) . . . . ?
C94 P1 C42 C125 -12.5(5) . . . . ?
C94 P1 C78 C2 -77.4(4) . . . . ?
C94 P1 C78 C111 97.1(5) . . . . ?
C94 C17 C41 C19 0.4(11) . . . . ?
C94 C88 C164 C19 -2.2(8) . . . . ?
C95 C89 C159 C9 59.9(9) . . . . ?
C95 C89 C159 C183 -60.0(9) . . . . ?
C95 C93 C98 S11 177.7(8) . . . . ?
C95 C93 C98 C9 -59.9(10) . . . . ?
C95 C93 C98 C45 59.2(10) . . . . ?
C96 C8 C70 C156 1.3(7) . . . . ?
C96 C53 C172 C156 1.2(9) . . . . ?
C97 C57 C141 C121 -58.4(6) . . . . ?
C97 C143 C147 C121 60.5(6) . . . . ?
C97 C143 C180 C28 -61.1(6) . . . . ?
C98 C9 C159 C89 -60.0(9) . . . . ?
C98 C9 C159 C183 60.6(8) . . . . ?
C98 C45 C47 C183 -62.1(10) . . . . ?
C98 C45 C47 C191 58.0(11) . . . . ?
C98 C93 C95 C89 60.9(12) . . . . ?
C98 C93 C95 C191 -59.9(11) . . . . ?
C99 C22 C160 C158 58.6(5) . . . . ?
C99 C25 C29 C158 -58.9(6) . . . . ?
C99 C25 C62 C76 59.4(5) . . . . ?
C100 C66 C82 C13 58.6(5) . . . . ?
C100 C66 C152 C3 -59.6(5) . . . . ?
C100 C129 C157 C13 -60.6(7) . . . . ?
C101 C33 C115 C72 -59.9(6) . . . . ?
C101 C33 C115 C123 58.0(6) . . . . ?
C101 C49 C190 C123 -59.5(6) . . . . ?
C101 C49 C190 C126 61.3(6) . . . . ?
C103 C30 C59 C153 -60.2(6) . . . . ?
C103 C30 C182 C135 60.5(6) . . . . ?
C103 C37 C81 C153 62.1(7) . . . . ?
C103 C37 C83 C135 -60.3(7) . . . . ?
C104 C34 C108 C139 58.9(6) . . . . ?
C104 C34 C134 C65 -60.2(6) . . . . ?
C105 C110 C165 C23 3.7(9) . . . . ?
C107 C79 C173 C175 -0.4(12) . . . . ?
C107 C92 C149 C175 -1.8(9) . . . . ?
C108 C34 C104 C176 -60.1(5) . . . . ?
C108 C34 C134 C65 58.9(5) . . . . ?
C109 C35 C51 C137 59.9(6) . . . . ?
C109 C35 C51 C142 -61.3(6) . . . . ?
C110 P4 C8 C70 88.7(4) . . . . ?
C110 P4 C8 C96 -89.5(4) . . . . ?
C110 P4 C148 C85 33.9(6) . . . . ?
C110 P4 C148 C162 -145.3(5) . . . . ?
C110 C105 C145 C21 0.2(10) . . . . ?
C111 C75 C167 C43 -0.6(12) . . . . ?
C112 C10 C16 C6 60.1(5) . . . . ?
C112 C10 C170 C90 -60.2(5) . . . . ?
C112 C114 C168 C90 57.8(5) . . . . ?
C113 C118 C138 P2 -177.6(4) . . . . ?
C113 C118 C138 C91 1.2(8) . . . . ?
C113 C171 C189 C91 2.2(15) . . . . ?
C115 C33 C101 C49 -58.7(6) . . . . ?
C115 C33 C101 C120 60.1(6) . . . . ?
C115 C123 C190 C49 60.2(6) . . . . ?
C115 C123 C190 C126 -60.0(6) . . . . ?
C116 C63 C192 C54 -3.4(10) . . . . ?
C117 C65 C69 C139 -59.3(6) . . . . ?
C117 C65 C134 C34 61.0(6) . . . . ?
C118 C113 C171 C189 -1.7(11) . . . . ?
C119 C15 C61 C109 59.4(6) . . . . ?
C119 C15 C137 C51 -60.4(7) . . . . ?
C119 C20 C132 C109 -61.3(5) . . . . ?
C119 C20 C142 C51 60.1(6) . . . . ?
C120 C52 C72 C115 -59.0(5) . . . . ?
C120 C52 C126 C190 60.6(6) . . . . ?
C122 C158 C160 C22 60.9(6) . . . . ?
C124 C42 C125 C155 1.1(8) . . . . ?
C125 C42 C124 C186 -0.8(8) . . . . ?
C126 C52 C72 C115 60.1(5) . . . . ?
C126 C52 C120 C101 -60.3(5) . . . . ?
C127 C3 C67 C129 58.2(6) . . . . ?
C127 C3 C152 C66 -61.4(6) . . . . ?
C127 C13 C82 C66 61.3(6) . . . . ?
C127 C13 C157 C129 -58.2(6) . . . . ?
C128 C55 C86 C36 -59.6(5) . . . . ?
C128 C55 C86 C154 60.1(5) . . . . ?
C130 C4 C44 C60 59.7(5) . . . . ?
C130 C4 C146 C106 -59.8(5) . . . . ?
C130 C102 C144 C60 -60.7(5) . . . . ?
C130 C102 C184 C106 61.0(6) . . . . ?
C132 C20 C119 C15 58.8(5) . . . . ?
C132 C20 C142 C51 -59.4(6) . . . . ?
C134 C34 C104 C176 59.5(5) . . . . ?
C134 C34 C108 C139 -60.5(6) . . . . ?
C134 C65 C69 C139 60.6(6) . . . . ?
C134 C65 C117 C176 -60.9(6) . . . . ?
C135 C39 C153 C59 62.4(7) . . . . ?
C135 C39 C153 C81 -56.9(7) . . . . ?
C137 C15 C61 C109 -60.6(6) . . . . ?
C137 C15 C119 C20 61.3(6) . . . . ?
C137 C51 C142 C20 -59.8(7) . . . . ?
C138 P2 C58 C80 -140.1(4) . . . . ?
C138 P2 C58 C166 38.3(5) . . . . ?
C138 P2 C92 C107 81.6(5) . . . . ?
C138 P2 C92 C149 -97.1(5) . . . . ?
C138 C91 C189 C171 -1.0(16) . . . . ?
C139 C133 C176 C104 -60.6(6) . . . . ?
C139 C133 C176 C117 60.5(6) . . . . ?
C140 C7 C24 C14 -61.2(5) . . . . ?
C140 C7 C24 C74 60.3(5) . . . . ?
C141 C57 C97 C143 58.6(6) . . . . ?
C141 C121 C147 C143 -60.2(6) . . . . ?
C141 C121 C174 C28 58.4(6) . . . . ?
C142 C20 C119 C15 -61.6(6) . . . . ?
C142 C20 C132 C109 58.9(5) . . . . ?
C142 C51 C137 C15 60.1(7) . . . . ?
C144 C60 C64 C106 59.3(6) . . . . ?
C144 C102 C130 C4 60.3(5) . . . . ?
C144 C102 C184 C106 -59.5(5) . . . . ?
C145 C21 C23 C165 -1.5(12) . . . . ?
C145 C105 C110 P4 180.0(5) . . . . ?
C145 C105 C110 C165 -3.0(9) . . . . ?
C146 C4 C44 C60 -61.1(5) . . . . ?
C146 C4 C130 C102 60.2(5) . . . . ?
C146 C106 C184 C102 -60.6(6) . . . . ?
C147 C121 C141 C57 58.3(6) . . . . ?
C147 C121 C174 C28 -60.3(6) . . . . ?
C147 C143 C180 C28 58.5(6) . . . . ?
C148 P4 C8 C70 -165.0(4) . . . . ?
C148 P4 C8 C96 16.9(5) . . . . ?
C148 P4 C110 C105 -128.3(5) . . . . ?
C148 P4 C110 C165 54.6(5) . . . . ?
C148 C85 C185 C187 0.4(14) . . . . ?
C149 C92 C107 C79 2.7(9) . . . . ?
C150 P3 C54 C48 133.5(4) . . . . ?
C150 P3 C54 C192 -40.5(5) . . . . ?
C150 P3 C178 C71 -82.9(5) . . . . ?
C150 P3 C178 C73 98.7(5) . . . . ?
C150 C77 C181 C169 1.3(11) . . . . ?
C151 C11 C31 C80 0.6(10) . . . . ?
C152 C3 C67 C129 -61.9(7) . . . . ?
C152 C3 C127 C13 62.5(6) . . . . ?
C152 C66 C82 C13 -61.8(5) . . . . ?
C152 C66 C100 C129 60.3(6) . . . . ?
C153 C39 C135 C83 57.8(6) . . . . ?
C153 C39 C135 C182 -62.2(7) . . . . ?
C154 C136 C188 C128 -59.0(6) . . . . ?
C155 C131 C186 C124 -0.1(9) . . . . ?
C157 C13 C82 C66 -58.2(6) . . . . ?
C157 C13 C127 C3 56.9(6) . . . . ?
C159 C9 C98 S11 179.2(5) . . . . ?
C159 C9 C98 C45 -58.3(8) . . . . ?
C159 C9 C98 C93 59.4(8) . . . . ?
C159 C89 C95 C93 -60.5(11) . . . . ?
C159 C89 C95 C191 63.0(9) . . . . ?
C160 C22 C99 C25 -58.5(5) . . . . ?
C162 C161 C187 C185 -0.5(15) . . . . ?
C163 C87 C169 C181 0.5(12) . . . . ?
C164 C19 C41 C17 -0.2(11) . . . . ?
C164 C88 C94 P1 -174.5(4) . . . . ?
C164 C88 C94 C17 2.3(8) . . . . ?
C166 C58 C80 C31 1.0(9) . . . . ?
C167 C75 C111 C78 0.8(10) . . . . ?
C168 C90 C170 C10 59.1(5) . . . . ?
C169 C87 C163 C150 -0.3(11) . . . . ?
C170 C10 C16 C6 -60.4(5) . . . . ?
C170 C10 C112 C114 60.1(5) . . . . ?
C170 C90 C168 C114 -58.0(5) . . . . ?
C171 C113 C118 C138 0.0(9) . . . . ?
C172 C53 C96 C8 0.4(8) . . . . ?
C173 C79 C107 C92 -1.6(11) . . . . ?
C174 C28 C180 C143 -59.1(5) . . . . ?
C174 C121 C141 C57 -60.7(6) . . . . ?
C174 C121 C147 C143 59.3(6) . . . . ?
C176 C133 C139 C69 -60.0(6) . . . . ?
C176 C133 C139 C108 60.3(7) . . . . ?
C177 C5 C71 C178 1.1(10) . . . . ?
C178 P3 C54 C48 -118.6(4) . . . . ?
C178 P3 C54 C192 67.4(5) . . . . ?
C178 P3 C150 C77 10.4(5) . . . . ?
C178 P3 C150 C163 -168.1(5) . . . . ?
C178 C73 C179 C177 1.2(12) . . . . ?
C179 C73 C178 P3 179.7(6) . . . . ?
C179 C73 C178 C71 1.3(10) . . . . ?
C180 C28 C174 C121 60.3(6) . . . . ?
C180 C143 C147 C121 -58.4(6) . . . . ?
C181 C77 C150 P3 -179.6(5) . . . . ?
C181 C77 C150 C163 -1.0(8) . . . . ?
C182 C30 C59 C153 59.9(7) . . . . ?
C182 C30 C103 C37 -60.4(6) . . . . ?
C183 C47 C191 C95 61.8(10) . . . . ?
C184 C102 C130 C4 -60.5(5) . . . . ?
C184 C102 C144 C60 59.5(5) . . . . ?
C184 C106 C146 C4 59.8(6) . . . . ?
C185 C85 C148 P4 178.2(7) . . . . ?
C185 C85 C148 C162 -2.7(11) . . . . ?
C186 C131 C155 C125 0.5(10) . . . . ?
C187 C161 C162 C148 -1.8(12) . . . . ?
C188 C136 C154 C86 59.3(5) . . . . ?
C189 C91 C138 P2 178.0(7) . . . . ?
C189 C91 C138 C118 -0.7(12) . . . . ?
C190 C49 C101 C33 59.2(6) . . . . ?
C190 C49 C101 C120 -59.8(6) . . . . ?
C191 C47 C183 C159 -56.2(9) . . . . ?
C192 C63 C116 C68 2.5(10) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.854 -0.468 -0.044 5532.2 1121.3 ?
