#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:28:00 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281491 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568222.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_1568222
loop_
_publ_author_name
'Tang, Jie'
'Liu, Chong'
'Zhu, Chenyu'
'Sun, Keju'
'Wang, He'
'Yin, Wen'
'Xu, Chuting'
'Li, Yang'
'Wang, Weiguo'
'Wang, Li'
'Wu, Renan'
'Liu, Chao'
'Huang, Jiahui'
_publ_section_title
;
 High-nuclearity and thiol protected core-shell
 [Cu₇₅(S-Adm)₃₂]²⁺: distorted octahedra
 fixed to Cu₁₅ core via strong cuprophilic interactions.
;
_journal_issue                   6
_journal_name_full               Nanoscale
_journal_page_first              2843
_journal_page_last               2848
_journal_paper_doi               10.1039/d2nr05921e
_journal_volume                  15
_journal_year                    2023
_chemical_formula_moiety         'C320 H480 Cu75 S32'
_chemical_formula_sum            'C320 H480 Cu75 S32'
_chemical_formula_weight         10118.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2c1v09
_audit_creation_date             2021-09-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-06-02 deposited with the CCDC.	2022-12-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.1310(10)
_cell_angle_beta                 119.5380(10)
_cell_angle_gamma                92.9240(10)
_cell_formula_units_Z            1
_cell_length_a                   23.6279(5)
_cell_length_b                   23.6779(5)
_cell_length_c                   23.8819(5)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      62.026
_cell_measurement_theta_min      2.349
_cell_volume                     10292.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            93609
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        62.385
_diffrn_reflns_theta_max         62.385
_diffrn_reflns_theta_min         2.107
_diffrn_source_current           45.0
_diffrn_source_power             2.25
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.813
_exptl_absorpt_correction_T_max  0.1600
_exptl_absorpt_correction_T_min  0.0620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1284 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.3875.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             5087
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.499
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.373
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.594
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1828
_refine_ls_number_reflns         31471
_refine_ls_number_restraints     402
_refine_ls_restrained_S_all      1.585
_refine_ls_R_factor_all          0.2510
_refine_ls_R_factor_gt           0.1854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4530
_refine_ls_wR_factor_ref         0.5012
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15383
_reflns_number_total             31471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nr05921e2.cif
_cod_data_source_block           dicp_la
_cod_depositor_comments          'Adding full bibliography for 1568222.cif.'
_cod_database_code               1568222
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.594
_shelx_estimated_absorpt_t_min   0.594
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C40) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
2. Rigid body (RIGU) restrains
 C21, C22, C23, C24, C25, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C52, C53, C54, C55, C56, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C81, C82, C83, C84, C85, C86, C87, C88, C89, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C131, C132, C133, C134, C135, C136, C137, C138, C139, C140
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76, C77, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C102, C105, C108, C110
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C145, C148, C146
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 C21(C22,C23,C24,C25,C26,C27,C28,C29,C30), C51(C52,C53,C54,C55,C56,C57,C58,C59,
 C60), C81(C82,C83,C84,C85,C86,C87,C88,C89,C90), C131(C132,C133,C134,C135,C136,
 C137,C138,C139,C140)
3.b Ternary CH refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C15(H15), C16(H16), C17(H17), C25(H25), C26(H26),
 C27(H27), C35(H35), C36(H36), C37(H37), C45(H45), C46(H46), C47(H47), C55(H55),
  C56(H56), C57(H57), C65(H65), C66(H66), C67(H67), C75(H75), C76(H76),
 C77(H77), C85(H85), C86(H86), C87(H87), C95(H95), C96(H96), C97(H97),
 C105(H105), C106(H106), C107(H107), C115(H115), C116(H116), C117(H117),
 C125(H125), C126(H126), C127(H127), C135(H135), C136(H136), C137(H137),
 C145(H145), C146(H146), C147(H147), C155(H155), C156(H156), C157(H157)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
  C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C48(H48A,H48B), C49(H49A,H49B),
  C50(H50A,H50B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C58(H58A,
 H58B), C59(H59A,H59B), C60(H60A,H60B), C62(H62A,H62B), C63(H63A,H63B),
 C64(H64A,H64B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C72(H72A,H72B),
  C73(H73A,H73B), C74(H74A,H74B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,
 H80B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C88(H88A,H88B),
 C89(H89A,H89B), C90(H90A,H90B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B),
  C98(H98A,H98B), C99(H99A,H99B), C100(H10C,H10D), C102(H10E,H10F), C103(H10G,
 H10H), C104(H10I,H10J), C108(H10K,H10L), C109(H10M,H10N), C110(H11A,H11B),
 C112(H11C,H11D), C113(H11E,H11F), C114(H11G,H11H), C118(H11I,H11J), C119(H11K,
 H11L), C120(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J),
 C128(H12K,H12L), C129(H12M,H12N), C130(H13C,H13D), C132(H13E,H13F), C133(H13G,
 H13H), C134(H13I,H13J), C138(H13K,H13L), C139(H13M,H13N), C140(H14C,H14D),
 C142(H14E,H14F), C143(H14G,H14H), C144(H14I,H14J), C148(H14K,H14L), C149(H14M,
 H14N), C150(H15A,H15B), C152(H15C,H15D), C153(H15E,H15F), C154(H15G,H15H),
 C158(H15I,H15J), C159(H15K,H15L), C160(H16A,H16B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.4917(3) 0.6639(2) 0.7642(3) 0.1136(17) Uani 1 1 d . . . . .
Cu2 Cu 0.6068(2) 0.7568(2) 0.7762(3) 0.0954(12) Uani 1 1 d . . . . .
Cu3 Cu 0.4484(2) 0.7375(2) 0.63771(18) 0.0923(12) Uani 1 1 d . . . . .
Cu4 Cu 0.4995(2) 0.6255(2) 0.6239(2) 0.0922(11) Uani 1 1 d . . . . .
Cu5 Cu 0.6182(2) 0.6544(2) 0.6835(2) 0.0957(12) Uani 1 1 d . . . . .
Cu6 Cu 0.73000(17) 0.73288(18) 0.73925(19) 0.0767(9) Uani 1 1 d . . . . .
Cu7 Cu 0.59685(19) 0.72574(17) 0.6460(2) 0.0817(10) Uani 1 1 d . . . . .
Cu8 Cu 0.46224(19) 0.75628(17) 0.5243(2) 0.0831(10) Uani 1 1 d . . . . .
Cu9 Cu 0.3276(2) 0.6738(4) 0.4503(3) 0.138(2) Uani 1 1 d . . . . .
Cu10 Cu 0.2252(3) 0.5233(2) 0.3497(3) 0.1043(13) Uani 1 1 d . . . . .
Cu11 Cu 0.3323(2) 0.6185(3) 0.3107(3) 0.1074(14) Uani 1 1 d . . . . .
Cu12 Cu 0.4012(2) 0.5333(2) 0.3324(2) 0.0930(12) Uani 1 1 d . . . . .
Cu13 Cu 0.5063(2) 0.6618(2) 0.4344(2) 0.0902(11) Uani 1 1 d . . . . .
Cu14 Cu 0.4341(2) 0.5660(2) 0.2617(3) 0.0939(12) Uani 1 1 d . . . . .
Cu15 Cu 0.4163(3) 0.4499(2) 0.2601(2) 0.1166(17) Uani 1 1 d . . . . .
Cu16 Cu 0.30798(19) 0.31899(17) 0.18400(17) 0.0817(10) Uani 1 1 d . . . . .
Cu17 Cu 0.5171(2) 0.5408(2) 0.3921(2) 0.0982(12) Uani 1 1 d . . . . .
Cu18 Cu 0.5962(2) 0.6355(2) 0.4952(2) 0.0947(12) Uani 1 1 d . . . . .
Cu19 Cu 0.6259(2) 0.7517(2) 0.5428(3) 0.1024(13) Uani 1 1 d . . . . .
Cu20 Cu 0.6060(3) 0.6493(2) 0.4012(2) 0.1058(14) Uani 1 1 d . . . . .
Cu21 Cu 0.5792(3) 0.5423(2) 0.6241(2) 0.1143(16) Uani 1 1 d . . . . .
Cu22 Cu 0.72599(19) 0.5728(2) 0.70214(18) 0.0905(12) Uani 1 1 d . . . . .
Cu23 Cu 0.70152(19) 0.5190(2) 0.7928(2) 0.0947(13) Uani 1 1 d . . . . .
Cu24 Cu 0.6278(3) 0.4484(3) 0.5811(3) 0.1149(15) Uani 1 1 d . . . . .
Cu25 Cu 0.4891(3) 0.3969(2) 0.4882(3) 0.1110(15) Uani 1 1 d . . . . .
Cu26 Cu 0.5663(2) 0.3468(2) 0.4714(2) 0.0950(12) Uani 1 1 d . . . . .
Cu27 Cu 0.64550(16) 0.38281(16) 0.46150(19) 0.0723(9) Uani 1 1 d . . . . .
Cu28 Cu 0.6450(2) 0.4154(2) 0.3502(2) 0.0928(12) Uani 1 1 d . . . . .
Cu29 Cu 0.55948(18) 0.48887(17) 0.28115(19) 0.0763(9) Uani 1 1 d . . . . .
Cu30 Cu 0.6482(2) 0.5316(3) 0.4310(2) 0.1094(15) Uani 1 1 d . . . . .
Cu31 Cu 0.5899(2) 0.4889(3) 0.4850(2) 0.1096(16) Uani 1 1 d . . . . .
Cu32 Cu 0.77586(18) 0.5166(2) 0.54630(19) 0.0915(12) Uani 1 1 d . . . . .
Cu33 Cu 0.6968(2) 0.5309(2) 0.5894(2) 0.0907(11) Uani 1 1 d . . . . .
Cu34 Cu 0.8010(3) 0.62868(18) 0.6666(2) 0.1079(15) Uani 1 1 d . . . . .
Cu35 Cu 0.5527(2) 0.4503(2) 0.3623(2) 0.0932(12) Uani 1 1 d . . . . .
Cu36 Cu 0.500000 0.500000 0.500000 0.0818(14) Uani 1 2 d S . P . .
Cu37 Cu 0.6425(2) 0.6136(2) 0.5959(2) 0.0946(12) Uani 1 1 d . . . . .
Cu38 Cu 0.7311(2) 0.6913(2) 0.5642(2) 0.0999(14) Uani 1 1 d . . . . .
S1 S 0.5024(3) 0.7505(2) 0.7480(3) 0.0638(13) Uani 1 1 d . . . . .
S2 S 0.7186(3) 0.7848(3) 0.8345(3) 0.0698(15) Uani 1 1 d . . . . .
S3 S 0.6816(3) 0.4354(3) 0.8060(3) 0.0755(15) Uani 1 1 d . . . . .
S4 S 0.7557(3) 0.6080(3) 0.8139(3) 0.0765(16) Uani 1 1 d . . . . .
S5 S 0.8606(3) 0.5528(3) 0.6654(3) 0.0658(13) Uani 1 1 d . . . . .
S6 S 0.7507(3) 0.5969(3) 0.5042(4) 0.0876(19) Uani 1 1 d . . . . .
S7 S 0.7235(3) 0.4173(3) 0.4489(3) 0.0683(14) Uani 1 1 d . . . . .
S8 S 0.5868(3) 0.3994(3) 0.2378(3) 0.0677(14) Uani 1 1 d . . . . .
S9 S 0.6850(4) 0.7437(4) 0.4936(4) 0.0891(19) Uani 1 1 d . . . . .
S10 S 0.3982(3) 0.3578(3) 0.1785(3) 0.0820(18) Uani 1 1 d . . . . .
S11 S 0.5389(3) 0.5791(3) 0.2876(3) 0.0619(12) Uani 1 1 d . . . . .
S12 S 0.2522(3) 0.6042(4) 0.3374(4) 0.094(2) Uani 1 1 d . . . . .
S13 S 0.4270(3) 0.7084(3) 0.4005(4) 0.0755(15) Uani 1 1 d . . . . .
S14 S 0.3821(3) 0.7800(3) 0.5532(4) 0.0853(18) Uani 1 1 d . . . . .
S15 S 0.5783(3) 0.7937(3) 0.6012(4) 0.0824(17) Uani 1 1 d . . . . .
S16 S 0.7836(3) 0.7232(3) 0.6846(3) 0.0695(15) Uani 1 1 d . . . . .
C1 C 0.4991(10) 0.8234(9) 0.8145(10) 0.056(5) Uani 1 1 d . . . . .
C2 C 0.5382(13) 0.8237(13) 0.8878(13) 0.080(7) Uani 1 1 d . . . . .
H2A H 0.516434 0.784612 0.884339 0.096 Uiso 1 1 calc R U . . .
H2B H 0.585472 0.824280 0.902420 0.096 Uiso 1 1 calc R U . . .
C3 C 0.4278(11) 0.8175(12) 0.7906(13) 0.071(6) Uani 1 1 d . . . . .
H3A H 0.407847 0.778455 0.788598 0.086 Uiso 1 1 calc R U . . .
H3B H 0.401356 0.814291 0.741437 0.086 Uiso 1 1 calc R U . . .
C4 C 0.5348(16) 0.8859(12) 0.8228(17) 0.096(9) Uani 1 1 d . . . . .
H4A H 0.583182 0.888661 0.841092 0.115 Uiso 1 1 calc R U . . .
H4B H 0.512825 0.885099 0.774758 0.115 Uiso 1 1 calc R U . . .
C5 C 0.5388(15) 0.8821(16) 0.9441(15) 0.109(11) Uani 1 1 d . . . . .
H5 H 0.563256 0.883739 0.993090 0.131 Uiso 1 1 calc R U . . .
C6 C 0.4243(15) 0.8791(17) 0.8468(19) 0.125(15) Uani 1 1 d . . . . .
H6 H 0.375727 0.875755 0.830158 0.151 Uiso 1 1 calc R U . . .
C7 C 0.531(2) 0.9410(13) 0.872(3) 0.125(15) Uani 1 1 d . . . . .
H7 H 0.551547 0.980099 0.874393 0.150 Uiso 1 1 calc R U . . .
C8 C 0.4595(17) 0.8823(17) 0.914(2) 0.143(18) Uani 1 1 d . . . . .
H8A H 0.435738 0.845561 0.912903 0.171 Uiso 1 1 calc R U . . .
H8B H 0.459242 0.921718 0.949140 0.171 Uiso 1 1 calc R U . . .
C9 C 0.455(3) 0.9371(16) 0.846(2) 0.17(2) Uani 1 1 d . . . . .
H9A H 0.452240 0.976395 0.878589 0.199 Uiso 1 1 calc R U . . .
H9B H 0.429001 0.932784 0.796296 0.199 Uiso 1 1 calc R U . . .
C10 C 0.568(2) 0.9462(16) 0.947(2) 0.126(13) Uani 1 1 d . . . . .
H10A H 0.563513 0.983234 0.979563 0.151 Uiso 1 1 calc R U . . .
H10B H 0.617235 0.953068 0.965338 0.151 Uiso 1 1 calc R U . . .
C11 C 0.7776(12) 0.8512(10) 0.9278(13) 0.071(6) Uani 1 1 d . . . . .
C12 C 0.8051(18) 0.8278(15) 0.9778(14) 0.113(11) Uani 1 1 d . . . . .
H12A H 0.827699 0.796544 0.963323 0.136 Uiso 1 1 calc R U . . .
H12B H 0.767648 0.804767 0.976062 0.136 Uiso 1 1 calc R U . . .
C13 C 0.7380(13) 0.8908(13) 0.9458(16) 0.112(12) Uani 1 1 d . . . . .
H13A H 0.711252 0.901161 0.905480 0.134 Uiso 1 1 calc R U . . .
H13B H 0.705042 0.864698 0.947172 0.134 Uiso 1 1 calc R U . . .
C14 C 0.8327(12) 0.8896(13) 0.9280(12) 0.087(8) Uani 1 1 d . . . . .
H14A H 0.857915 0.861529 0.914001 0.104 Uiso 1 1 calc R U . . .
H14B H 0.810692 0.905678 0.891944 0.104 Uiso 1 1 calc R U . . .
C15 C 0.861(4) 0.883(2) 1.0630(17) 0.22(3) Uani 1 1 d . . . . .
H15 H 0.882408 0.866681 1.099006 0.259 Uiso 1 1 calc R U . . .
C16 C 0.773(2) 0.9491(18) 1.012(2) 0.143(16) Uani 1 1 d . . . . .
H16 H 0.744868 0.976875 1.019559 0.171 Uiso 1 1 calc R U . . .
C17 C 0.881(2) 0.9441(16) 1.001(2) 0.118(14) Uani 1 1 d . . . . .
H17 H 0.916836 0.968660 1.001550 0.142 Uiso 1 1 calc R U . . .
C18 C 0.814(2) 0.9262(18) 1.074(2) 0.138(17) Uani 1 1 d . . . . .
H18A H 0.842294 0.964578 1.121578 0.165 Uiso 1 1 calc R U . . .
H18B H 0.779775 0.901678 1.075317 0.165 Uiso 1 1 calc R U . . .
C19 C 0.842(2) 0.9850(16) 1.020(2) 0.141(17) Uani 1 1 d . . . . .
H19A H 0.827837 1.006940 0.989689 0.169 Uiso 1 1 calc R U . . .
H19B H 0.873749 1.018190 1.071338 0.169 Uiso 1 1 calc R U . . .
C20 C 0.9123(18) 0.922(2) 1.058(3) 0.16(2) Uani 1 1 d . . . . .
H20A H 0.943308 0.959259 1.106305 0.191 Uiso 1 1 calc R U . . .
H20B H 0.940167 0.894582 1.048545 0.191 Uiso 1 1 calc R U . . .
C21 C 0.7345(7) 0.4284(8) 0.8893(7) 0.075(5) Uani 1 1 d G . . . .
C22 C 0.6851(6) 0.4096(11) 0.9109(9) 0.152(13) Uani 1 1 d G . . . .
H22A H 0.662333 0.442865 0.919170 0.182 Uiso 1 1 calc R U . . .
H22B H 0.649656 0.368639 0.871321 0.182 Uiso 1 1 calc R U . . .
C23 C 0.7682(10) 0.3787(10) 0.8763(8) 0.162(14) Uani 1 1 d G . . . .
H23A H 0.797265 0.389688 0.860781 0.194 Uiso 1 1 calc R U . . .
H23B H 0.733777 0.337018 0.837608 0.194 Uiso 1 1 calc R U . . .
C24 C 0.7868(10) 0.4951(8) 0.9531(10) 0.188(16) Uani 1 1 d G . . . .
H24A H 0.817212 0.509516 0.940825 0.226 Uiso 1 1 calc R U . . .
H24B H 0.761823 0.526774 0.959401 0.226 Uiso 1 1 calc R U . . .
C25 C 0.7269(9) 0.4035(12) 0.9785(10) 0.151(11) Uani 1 1 d G . . . .
H25 H 0.696306 0.390753 0.992057 0.182 Uiso 1 1 calc R U . . .
C26 C 0.8120(10) 0.3754(10) 0.9482(10) 0.148(10) Uani 1 1 d G . . . .
H26 H 0.835230 0.342154 0.939178 0.178 Uiso 1 1 calc R U . . .
C27 C 0.8293(9) 0.4913(9) 1.0241(8) 0.139(10) Uani 1 1 d G . . . .
H27 H 0.863826 0.533721 1.062444 0.167 Uiso 1 1 calc R U . . .
C28 C 0.7638(12) 0.3511(9) 0.9661(12) 0.170(12) Uani 1 1 d G . . . .
H28A H 0.790035 0.345808 1.010414 0.204 Uiso 1 1 calc R U . . .
H28B H 0.730201 0.309620 0.925426 0.204 Uiso 1 1 calc R U . . .
C29 C 0.8689(7) 0.4392(13) 1.0105(10) 0.152(12) Uani 1 1 d G . . . .
H29A H 0.898093 0.451809 0.995929 0.183 Uiso 1 1 calc R U . . .
H29B H 0.897689 0.434836 1.054989 0.183 Uiso 1 1 calc R U . . .
C30 C 0.7825(11) 0.4780(11) 1.0452(7) 0.150(11) Uani 1 1 d G . . . .
H30A H 0.757692 0.510282 1.047960 0.180 Uiso 1 1 calc R U . . .
H30B H 0.808162 0.478388 1.093042 0.180 Uiso 1 1 calc R U . . .
C31 C 0.8493(11) 0.6310(12) 0.8796(11) 0.072(6) Uani 1 1 d . . . . .
C32 C 0.8750(14) 0.5798(19) 0.8616(13) 0.108(11) Uani 1 1 d . . . . .
H32A H 0.862778 0.564666 0.811211 0.130 Uiso 1 1 calc R U . . .
H32B H 0.853951 0.544101 0.863790 0.130 Uiso 1 1 calc R U . . .
C33 C 0.8842(14) 0.6879(17) 0.8801(15) 0.111(11) Uani 1 1 d . . . . .
H33A H 0.862424 0.722295 0.886862 0.133 Uiso 1 1 calc R U . . .
H33B H 0.880685 0.674624 0.833666 0.133 Uiso 1 1 calc R U . . .
C34 C 0.8554(14) 0.6449(14) 0.9485(14) 0.091(8) Uani 1 1 d . . . . .
H34A H 0.829371 0.606881 0.942983 0.109 Uiso 1 1 calc R U . . .
H34B H 0.836309 0.680355 0.961136 0.109 Uiso 1 1 calc R U . . .
C35 C 0.9546(19) 0.600(3) 0.9147(19) 0.17(2) Uani 1 1 d . . . . .
H35 H 0.972050 0.563169 0.899401 0.203 Uiso 1 1 calc R U . . .
C36 C 0.9628(15) 0.7127(15) 0.9465(18) 0.102(9) Uani 1 1 d . . . . .
H36 H 0.986798 0.752450 0.952198 0.122 Uiso 1 1 calc R U . . .
C37 C 0.9348(15) 0.6644(16) 1.0125(13) 0.102(10) Uani 1 1 d . . . . .
H37 H 0.941017 0.670423 1.059161 0.123 Uiso 1 1 calc R U . . .
C38 C 0.9954(16) 0.6586(19) 0.9280(17) 0.123(14) Uani 1 1 d . . . . .
H38A H 0.995011 0.651676 0.884283 0.148 Uiso 1 1 calc R U . . .
H38B H 1.043106 0.670403 0.968911 0.148 Uiso 1 1 calc R U . . .
C39 C 0.9695(15) 0.7252(15) 1.0197(15) 0.101(9) Uani 1 1 d . . . . .
H39A H 1.018258 0.740423 1.059580 0.122 Uiso 1 1 calc R U . . .
H39B H 0.948398 0.758894 1.032044 0.122 Uiso 1 1 calc R U . . .
C40 C 0.967(2) 0.615(2) 0.9877(17) 0.154(18) Uani 1 1 d . U . . .
H40A H 1.017156 0.631719 1.024081 0.185 Uiso 1 1 calc R U . . .
H40B H 0.950286 0.575734 0.986495 0.185 Uiso 1 1 calc R U . . .
C41 C 0.9495(10) 0.5639(11) 0.6944(11) 0.061(5) Uani 1 1 d . . . . .
C42 C 0.9519(14) 0.523(2) 0.6343(18) 0.16(2) Uani 1 1 d . . . . .
H42A H 0.934325 0.536962 0.596520 0.195 Uiso 1 1 calc R U . . .
H42B H 0.924291 0.478291 0.612576 0.195 Uiso 1 1 calc R U . . .
C43 C 0.9863(12) 0.6306(14) 0.7336(16) 0.091(8) Uani 1 1 d . . . . .
H43A H 0.981869 0.651551 0.775220 0.109 Uiso 1 1 calc R U . . .
H43B H 0.965754 0.650527 0.701369 0.109 Uiso 1 1 calc R U . . .
C44 C 0.9800(13) 0.5321(18) 0.7505(15) 0.099(9) Uani 1 1 d . . . . .
H44A H 0.978402 0.555572 0.793580 0.119 Uiso 1 1 calc R U . . .
H44B H 0.953697 0.486812 0.725898 0.119 Uiso 1 1 calc R U . . .
C45 C 1.0362(19) 0.527(2) 0.669(2) 0.15(2) Uani 1 1 d . . . . .
H45 H 1.039623 0.502217 0.627364 0.174 Uiso 1 1 calc R U . . .
C46 C 1.0649(15) 0.6424(15) 0.7629(16) 0.096(8) Uani 1 1 d . . . . .
H46 H 1.090372 0.688749 0.789976 0.115 Uiso 1 1 calc R U . . .
C47 C 1.0588(15) 0.5387(17) 0.7738(16) 0.104(10) Uani 1 1 d . . . . .
H47 H 1.081955 0.520857 0.808411 0.125 Uiso 1 1 calc R U . . .
C48 C 1.0596(12) 0.609(2) 0.6921(17) 0.135(16) Uani 1 1 d . . . . .
H48A H 1.103688 0.621475 0.698282 0.162 Uiso 1 1 calc R U . . .
H48B H 1.024384 0.618168 0.654445 0.162 Uiso 1 1 calc R U . . .
C49 C 1.0898(11) 0.6095(13) 0.8105(14) 0.081(7) Uani 1 1 d . . . . .
H49A H 1.139660 0.618335 0.834264 0.097 Uiso 1 1 calc R U . . .
H49B H 1.081419 0.629160 0.849319 0.097 Uiso 1 1 calc R U . . .
C50 C 1.057(3) 0.504(3) 0.707(2) 0.139(18) Uani 1 1 d . . . . .
H50A H 1.103598 0.502745 0.719895 0.166 Uiso 1 1 calc R U . . .
H50B H 1.028150 0.459183 0.681083 0.166 Uiso 1 1 calc R U . . .
C51 C 0.7989(6) 0.6032(7) 0.4620(7) 0.077(5) Uani 1 1 d G . . . .
C52 C 0.8046(8) 0.5354(6) 0.4213(9) 0.113(8) Uani 1 1 d G . . . .
H52A H 0.827045 0.517674 0.455611 0.135 Uiso 1 1 calc R U . . .
H52B H 0.758619 0.505565 0.381469 0.135 Uiso 1 1 calc R U . . .
C53 C 0.7651(7) 0.6298(9) 0.4119(9) 0.113(8) Uani 1 1 d G . . . .
H53A H 0.760688 0.671574 0.437392 0.136 Uiso 1 1 calc R U . . .
H53B H 0.719028 0.600684 0.371200 0.136 Uiso 1 1 calc R U . . .
C54 C 0.8735(7) 0.6466(7) 0.5279(6) 0.088(7) Uani 1 1 d G . . . .
H54A H 0.871961 0.688909 0.556124 0.105 Uiso 1 1 calc R U . . .
H54B H 0.893457 0.626764 0.560352 0.105 Uiso 1 1 calc R U . . .
C55 C 0.8456(9) 0.5434(6) 0.3914(9) 0.113(8) Uani 1 1 d G . . . .
H55 H 0.849345 0.500960 0.364959 0.135 Uiso 1 1 calc R U . . .
C56 C 0.8100(9) 0.6378(9) 0.3828(9) 0.127(8) Uani 1 1 d G . . . .
H56 H 0.787375 0.656255 0.348749 0.152 Uiso 1 1 calc R U . . .
C57 C 0.9181(6) 0.6546(7) 0.4998(8) 0.112(8) Uani 1 1 d G . . . .
H57 H 0.963857 0.684789 0.541966 0.135 Uiso 1 1 calc R U . . .
C58 C 0.8113(9) 0.5717(9) 0.3390(7) 0.137(9) Uani 1 1 d G . . . .
H58A H 0.837258 0.575329 0.317607 0.164 Uiso 1 1 calc R U . . .
H58B H 0.764436 0.543982 0.299183 0.164 Uiso 1 1 calc R U . . .
C59 C 0.8823(10) 0.6859(7) 0.4466(11) 0.131(9) Uani 1 1 d G . . . .
H59A H 0.878054 0.727466 0.473044 0.157 Uiso 1 1 calc R U . . .
H59B H 0.909508 0.692911 0.427644 0.157 Uiso 1 1 calc R U . . .
C60 C 0.9263(7) 0.5930(9) 0.4674(10) 0.126(9) Uani 1 1 d G . . . .
H60A H 0.944369 0.575411 0.502334 0.151 Uiso 1 1 calc R U . . .
H60B H 0.958360 0.596718 0.452739 0.151 Uiso 1 1 calc R U . . .
C61 C 0.7740(10) 0.3598(11) 0.4341(11) 0.065(6) Uani 1 1 d . . . . .
C62 C 0.7278(12) 0.2998(11) 0.3690(17) 0.088(8) Uani 1 1 d . . . . .
H62A H 0.701122 0.308432 0.327272 0.106 Uiso 1 1 calc R U . . .
H62B H 0.695604 0.279850 0.376060 0.106 Uiso 1 1 calc R U . . .
C63 C 0.8063(11) 0.3450(11) 0.4960(14) 0.069(6) Uani 1 1 d . . . . .
H63A H 0.836210 0.384655 0.542124 0.083 Uiso 1 1 calc R U . . .
H63B H 0.771173 0.323929 0.498720 0.083 Uiso 1 1 calc R U . . .
C64 C 0.8259(12) 0.3933(12) 0.4300(13) 0.076(7) Uani 1 1 d . . . . .
H64A H 0.854373 0.433911 0.475285 0.091 Uiso 1 1 calc R U . . .
H64B H 0.802659 0.403485 0.389052 0.091 Uiso 1 1 calc R U . . .
C65 C 0.7673(15) 0.2538(16) 0.3526(19) 0.107(11) Uani 1 1 d . . . . .
H65 H 0.734996 0.214438 0.305939 0.128 Uiso 1 1 calc R U . . .
C66 C 0.8450(13) 0.3038(15) 0.4838(16) 0.091(8) Uani 1 1 d . . . . .
H66 H 0.865097 0.291463 0.523833 0.110 Uiso 1 1 calc R U . . .
C67 C 0.8724(13) 0.3518(14) 0.4194(15) 0.086(7) Uani 1 1 d . . . . .
H67 H 0.908547 0.373847 0.417902 0.104 Uiso 1 1 calc R U . . .
C68 C 0.797(2) 0.2386(16) 0.407(2) 0.130(14) Uani 1 1 d . . . . .
H68A H 0.824313 0.210179 0.399748 0.156 Uiso 1 1 calc R U . . .
H68B H 0.761184 0.215645 0.408095 0.156 Uiso 1 1 calc R U . . .
C69 C 0.9019(13) 0.3308(16) 0.4812(14) 0.093(8) Uani 1 1 d . . . . .
H69A H 0.925056 0.298292 0.471403 0.111 Uiso 1 1 calc R U . . .
H69B H 0.935652 0.368028 0.528508 0.111 Uiso 1 1 calc R U . . .
C70 C 0.822(2) 0.2861(18) 0.3467(18) 0.128(13) Uani 1 1 d . . . . .
H70A H 0.799605 0.294662 0.304404 0.153 Uiso 1 1 calc R U . . .
H70B H 0.849106 0.256730 0.338936 0.153 Uiso 1 1 calc R U . . .
C71 C 0.6231(10) 0.3766(11) 0.1817(11) 0.062(5) Uani 1 1 d . . . . .
C72 C 0.6024(14) 0.4154(12) 0.1370(14) 0.078(6) Uani 1 1 d . . . . .
H72A H 0.621316 0.461877 0.169703 0.093 Uiso 1 1 calc R U . . .
H72B H 0.552274 0.404543 0.105062 0.093 Uiso 1 1 calc R U . . .
C73 C 0.5938(16) 0.3090(14) 0.1322(12) 0.094(8) Uani 1 1 d . . . . .
H73A H 0.544130 0.299370 0.098731 0.113 Uiso 1 1 calc R U . . .
H73B H 0.601387 0.284895 0.160095 0.113 Uiso 1 1 calc R U . . .
C74 C 0.6993(11) 0.396(2) 0.2328(13) 0.110(12) Uani 1 1 d . . . . .
H74A H 0.711276 0.371625 0.261191 0.132 Uiso 1 1 calc R U . . .
H74B H 0.716483 0.441722 0.267257 0.132 Uiso 1 1 calc R U . . .
C75 C 0.6346(15) 0.3935(16) 0.0909(15) 0.100(9) Uani 1 1 d . . . . .
H75 H 0.622502 0.415607 0.060020 0.120 Uiso 1 1 calc R U . . .
C76 C 0.626(2) 0.2871(19) 0.087(2) 0.124(11) Uani 1 1 d . . . . .
H76 H 0.601758 0.241020 0.051669 0.149 Uiso 1 1 calc R U . . .
C77 C 0.7323(15) 0.382(3) 0.190(2) 0.180(19) Uani 1 1 d . . . . .
H77 H 0.782803 0.392551 0.222878 0.216 Uiso 1 1 calc R U . . .
C78 C 0.6082(15) 0.3261(17) 0.0440(14) 0.104(10) Uani 1 1 d . . . . .
H78A H 0.627210 0.314732 0.013713 0.125 Uiso 1 1 calc R U . . .
H78B H 0.558170 0.314561 0.011079 0.125 Uiso 1 1 calc R U . . .
C79 C 0.691(3) 0.293(4) 0.128(3) 0.22(2) Uani 1 1 d . . . . .
H79A H 0.709891 0.276085 0.098544 0.258 Uiso 1 1 calc R U . . .
H79B H 0.697995 0.269193 0.156854 0.258 Uiso 1 1 calc R U . . .
C80 C 0.7121(15) 0.413(2) 0.1410(16) 0.127(14) Uani 1 1 d . . . . .
H80A H 0.731950 0.400123 0.111685 0.153 Uiso 1 1 calc R U . . .
H80B H 0.729949 0.460265 0.170635 0.153 Uiso 1 1 calc R U . . .
C81 C 0.7295(9) 0.8089(8) 0.4933(10) 0.103(7) Uani 1 1 d G . . . .
C82 C 0.7151(10) 0.7892(8) 0.4148(9) 0.143(12) Uani 1 1 d G . . . .
H82A H 0.731020 0.751795 0.399993 0.172 Uiso 1 1 calc R U . . .
H82B H 0.665699 0.777822 0.378664 0.172 Uiso 1 1 calc R U . . .
C83 C 0.7054(11) 0.8643(10) 0.5156(13) 0.156(12) Uani 1 1 d G . . . .
H83A H 0.712548 0.875118 0.563319 0.187 Uiso 1 1 calc R U . . .
H83B H 0.656234 0.854453 0.479574 0.187 Uiso 1 1 calc R U . . .
C84 C 0.8082(9) 0.8230(11) 0.5464(11) 0.146(11) Uani 1 1 d G . . . .
H84A H 0.819061 0.833448 0.595485 0.176 Uiso 1 1 calc R U . . .
H84B H 0.821756 0.784358 0.529465 0.176 Uiso 1 1 calc R U . . .
C85 C 0.7524(11) 0.8446(10) 0.4186(10) 0.133(9) Uani 1 1 d G . . . .
H85 H 0.742976 0.833270 0.369418 0.159 Uiso 1 1 calc R U . . .
C86 C 0.7466(13) 0.9206(8) 0.5203(14) 0.160(12) Uani 1 1 d G . . . .
H86 H 0.730513 0.958141 0.536247 0.192 Uiso 1 1 calc R U . . .
C87 C 0.8485(8) 0.8785(11) 0.5501(11) 0.156(12) Uani 1 1 d G . . . .
H87 H 0.897915 0.887734 0.586754 0.188 Uiso 1 1 calc R U . . .
C88 C 0.7279(12) 0.9044(10) 0.4429(14) 0.166(13) Uani 1 1 d G . . . .
H88A H 0.751234 0.940809 0.443454 0.200 Uiso 1 1 calc R U . . .
H88B H 0.678188 0.894561 0.409275 0.200 Uiso 1 1 calc R U . . .
C89 C 0.8243(13) 0.9398(8) 0.5783(12) 0.214(18) Uani 1 1 d G . . . .
H89A H 0.832849 0.949924 0.626494 0.256 Uiso 1 1 calc R U . . .
H89B H 0.849012 0.977565 0.582152 0.256 Uiso 1 1 calc R U . . .
C90 C 0.8376(10) 0.8570(11) 0.4776(14) 0.157(12) Uani 1 1 d G . . . .
H90A H 0.849976 0.817015 0.463326 0.188 Uiso 1 1 calc R U . . .
H90B H 0.865575 0.889950 0.478126 0.188 Uiso 1 1 calc R U . . .
C91 C 0.3629(13) 0.3465(11) 0.0851(10) 0.073(7) Uani 1 1 d . . . . .
C92 C 0.4100(16) 0.3888(13) 0.0839(13) 0.098(10) Uani 1 1 d . . . . .
H92A H 0.413715 0.433798 0.111459 0.117 Uiso 1 1 calc R U . . .
H92B H 0.455771 0.383070 0.107958 0.117 Uiso 1 1 calc R U . . .
C93 C 0.2911(15) 0.3496(16) 0.0462(15) 0.094(8) Uani 1 1 d . . . . .
H93A H 0.289127 0.392736 0.071642 0.113 Uiso 1 1 calc R U . . .
H93B H 0.261132 0.318431 0.045834 0.113 Uiso 1 1 calc R U . . .
C94 C 0.3646(16) 0.2809(12) 0.0470(16) 0.093(8) Uani 1 1 d . . . . .
H94A H 0.336833 0.250191 0.049286 0.111 Uiso 1 1 calc R U . . .
H94B H 0.412027 0.278907 0.071819 0.111 Uiso 1 1 calc R U . . .
C95 C 0.3871(18) 0.3755(15) 0.0114(16) 0.098(10) Uani 1 1 d . . . . .
H95 H 0.418363 0.406888 0.012789 0.118 Uiso 1 1 calc R U . . .
C96 C 0.2667(16) 0.334(2) -0.032(2) 0.119(13) Uani 1 1 d . . . . .
H96 H 0.219360 0.337057 -0.059131 0.142 Uiso 1 1 calc R U . . .
C97 C 0.337(3) 0.2625(17) -0.032(2) 0.140(16) Uani 1 1 d . . . . .
H97 H 0.337007 0.217896 -0.057567 0.168 Uiso 1 1 calc R U . . .
C98 C 0.3143(18) 0.373(2) -0.038(2) 0.129(14) Uani 1 1 d . . . . .
H98A H 0.310242 0.417103 -0.023908 0.155 Uiso 1 1 calc R U . . .
H98B H 0.301445 0.354127 -0.088590 0.155 Uiso 1 1 calc R U . . .
C99 C 0.2705(15) 0.270(3) -0.0666(15) 0.16(2) Uani 1 1 d . . . . .
H99A H 0.239656 0.239231 -0.067092 0.191 Uiso 1 1 calc R U . . .
H99B H 0.253710 0.258061 -0.117655 0.191 Uiso 1 1 calc R U . . .
C100 C 0.3894(16) 0.311(2) -0.025(2) 0.135(16) Uani 1 1 d . . . . .
H10C H 0.435755 0.307555 0.002748 0.162 Uiso 1 1 calc R U . . .
H10D H 0.378194 0.301772 -0.074274 0.162 Uiso 1 1 calc R U . . .
C101 C 0.5509(10) 0.6016(10) 0.2267(11) 0.060(5) Uani 1 1 d . . . . .
C102 C 0.5321(17) 0.6630(15) 0.2305(18) 0.102(9) Uani 1 1 d . . . . .
H10E H 0.560872 0.697534 0.281080 0.122 Uiso 1 1 calc R U . . .
H10F H 0.483939 0.656547 0.215176 0.122 Uiso 1 1 calc R U . . .
C103 C 0.5030(15) 0.5452(15) 0.1454(15) 0.110(11) Uani 1 1 d . . . . .
H10G H 0.516956 0.505912 0.141643 0.132 Uiso 1 1 calc R U . . .
H10H H 0.455047 0.536002 0.130637 0.132 Uiso 1 1 calc R U . . .
C104 C 0.6218(13) 0.6081(13) 0.2438(12) 0.081(7) Uani 1 1 d . . . . .
H10I H 0.630710 0.566238 0.234599 0.098 Uiso 1 1 calc R U . . .
H10J H 0.654876 0.638259 0.295812 0.098 Uiso 1 1 calc R U . . .
C105 C 0.542(2) 0.6824(16) 0.180(2) 0.112(9) Uani 1 1 d . . . . .
H105 H 0.529816 0.722871 0.185062 0.134 Uiso 1 1 calc R U . . .
C106 C 0.5112(16) 0.5688(16) 0.0948(13) 0.094(9) Uani 1 1 d . . . . .
H106 H 0.479663 0.535924 0.042906 0.113 Uiso 1 1 calc R U . . .
C107 C 0.6309(16) 0.6332(16) 0.1958(13) 0.105(11) Uani 1 1 d . . . . .
H107 H 0.678863 0.639316 0.208981 0.126 Uiso 1 1 calc R U . . .
C108 C 0.490(3) 0.633(3) 0.106(2) 0.17(2) Uani 1 1 d . . . . .
H10K H 0.487387 0.645972 0.070413 0.205 Uiso 1 1 calc R U . . .
H10L H 0.445429 0.626565 0.099958 0.205 Uiso 1 1 calc R U . . .
C109 C 0.5800(19) 0.5747(18) 0.1153(16) 0.114(11) Uani 1 1 d . . . . .
H10M H 0.586039 0.582399 0.080322 0.137 Uiso 1 1 calc R U . . .
H10N H 0.590772 0.534623 0.114419 0.137 Uiso 1 1 calc R U . . .
C110 C 0.614(2) 0.6981(17) 0.210(2) 0.118(10) Uani 1 1 d . . . . .
H11A H 0.640648 0.727786 0.262558 0.141 Uiso 1 1 calc R U . . .
H11B H 0.625118 0.718235 0.185395 0.141 Uiso 1 1 calc R U . . .
C111 C 0.1803(9) 0.6369(12) 0.2956(12) 0.065(6) Uani 1 1 d . . . . .
C112 C 0.1270(11) 0.5889(11) 0.2168(10) 0.065(5) Uani 1 1 d . . . . .
H11C H 0.148799 0.577400 0.189359 0.078 Uiso 1 1 calc R U . . .
H11D H 0.107553 0.549558 0.214718 0.078 Uiso 1 1 calc R U . . .
C113 C 0.2093(13) 0.6950(12) 0.2962(13) 0.082(7) Uani 1 1 d . . . . .
H11E H 0.229984 0.683623 0.267597 0.099 Uiso 1 1 calc R U . . .
H11F H 0.244945 0.727064 0.346547 0.099 Uiso 1 1 calc R U . . .
C114 C 0.1469(11) 0.6545(11) 0.3402(12) 0.070(6) Uani 1 1 d . . . . .
H11G H 0.128837 0.616563 0.341366 0.084 Uiso 1 1 calc R U . . .
H11H H 0.180273 0.687861 0.390697 0.084 Uiso 1 1 calc R U . . .
C115 C 0.0734(12) 0.6151(15) 0.1838(14) 0.089(8) Uani 1 1 d . . . . .
H115 H 0.039260 0.583081 0.132138 0.107 Uiso 1 1 calc R U . . .
C116 C 0.1507(14) 0.7220(14) 0.2626(13) 0.091(8) Uani 1 1 d . . . . .
H116 H 0.168980 0.761743 0.263693 0.109 Uiso 1 1 calc R U . . .
C117 C 0.0929(12) 0.6776(12) 0.3024(13) 0.075(6) Uani 1 1 d . . . . .
H117 H 0.069863 0.687144 0.329033 0.090 Uiso 1 1 calc R U . . .
C118 C 0.1021(18) 0.6738(16) 0.1864(15) 0.114(11) Uani 1 1 d . . . . .
H11I H 0.125428 0.663895 0.160638 0.137 Uiso 1 1 calc R U . . .
H11J H 0.064897 0.690750 0.161935 0.137 Uiso 1 1 calc R U . . .
C119 C 0.1176(14) 0.7388(17) 0.3078(16) 0.101(9) Uani 1 1 d . . . . .
H11K H 0.151675 0.770213 0.358966 0.122 Uiso 1 1 calc R U . . .
H11L H 0.079564 0.756291 0.286931 0.122 Uiso 1 1 calc R U . . .
C120 C 0.0390(12) 0.6288(16) 0.2267(16) 0.100(9) Uani 1 1 d . . . . .
H12C H 0.000316 0.645397 0.205059 0.120 Uiso 1 1 calc R U . . .
H12D H 0.022004 0.589488 0.226248 0.120 Uiso 1 1 calc R U . . .
C121 C 0.4408(12) 0.7706(11) 0.3747(13) 0.069(6) Uani 1 1 d . . . . .
C122 C 0.3774(17) 0.7901(19) 0.347(2) 0.124(12) Uani 1 1 d . . . . .
H12E H 0.368585 0.808099 0.386052 0.149 Uiso 1 1 calc R U . . .
H12F H 0.338170 0.752600 0.305554 0.149 Uiso 1 1 calc R U . . .
C123 C 0.5038(17) 0.8268(16) 0.4397(18) 0.125(14) Uani 1 1 d . . . . .
H12G H 0.496557 0.848593 0.478996 0.150 Uiso 1 1 calc R U . . .
H12H H 0.544278 0.811563 0.458929 0.150 Uiso 1 1 calc R U . . .
C124 C 0.4484(18) 0.7375(17) 0.310(2) 0.112(11) Uani 1 1 d . . . . .
H12I H 0.409282 0.699095 0.270652 0.134 Uiso 1 1 calc R U . . .
H12J H 0.490990 0.725140 0.325854 0.134 Uiso 1 1 calc R U . . .
C125 C 0.387(2) 0.842(2) 0.323(3) 0.139(15) Uani 1 1 d . . . . .
H125 H 0.347053 0.860267 0.309071 0.167 Uiso 1 1 calc R U . . .
C126 C 0.514(2) 0.8718(18) 0.412(2) 0.138(16) Uani 1 1 d . . . . .
H126 H 0.554328 0.909756 0.452242 0.166 Uiso 1 1 calc R U . . .
C127 C 0.450(3) 0.7918(17) 0.285(2) 0.143(17) Uani 1 1 d . . . . .
H127 H 0.454802 0.772055 0.243270 0.171 Uiso 1 1 calc R U . . .
C128 C 0.451(3) 0.893(2) 0.384(3) 0.18(2) Uani 1 1 d . . . . .
H12K H 0.445635 0.914383 0.425022 0.219 Uiso 1 1 calc R U . . .
H12L H 0.457888 0.924508 0.369072 0.219 Uiso 1 1 calc R U . . .
C129 C 0.5201(18) 0.8428(16) 0.349(2) 0.118(11) Uani 1 1 d . . . . .
H12M H 0.557289 0.822628 0.360256 0.142 Uiso 1 1 calc R U . . .
H12N H 0.529768 0.875602 0.336042 0.142 Uiso 1 1 calc R U . . .
C130 C 0.394(2) 0.810(3) 0.261(3) 0.150(18) Uani 1 1 d . . . . .
H13C H 0.354314 0.772477 0.220916 0.180 Uiso 1 1 calc R U . . .
H13D H 0.398347 0.839737 0.242025 0.180 Uiso 1 1 calc R U . . .
C131 C 0.3600(11) 0.8547(7) 0.5659(13) 0.103(8) Uani 1 1 d G . . . .
C132 C 0.2841(11) 0.8417(11) 0.5019(13) 0.27(2) Uani 1 1 d G . . . .
H13E H 0.278884 0.820260 0.454416 0.321 Uiso 1 1 calc R U . . .
H13F H 0.251688 0.813685 0.502113 0.321 Uiso 1 1 calc R U . . .
C133 C 0.3681(15) 0.8860(12) 0.6369(13) 0.191(17) Uani 1 1 d G . . . .
H13G H 0.414758 0.892263 0.676337 0.229 Uiso 1 1 calc R U . . .
H13H H 0.335384 0.859437 0.638060 0.229 Uiso 1 1 calc R U . . .
C134 C 0.4082(14) 0.8965(11) 0.5594(19) 0.24(2) Uani 1 1 d G . . . .
H13I H 0.456186 0.904002 0.596998 0.283 Uiso 1 1 calc R U . . .
H13J H 0.401254 0.873283 0.511267 0.283 Uiso 1 1 calc R U . . .
C135 C 0.2698(12) 0.9042(14) 0.5133(14) 0.224(19) Uani 1 1 d G . . . .
H135 H 0.221890 0.896676 0.474059 0.268 Uiso 1 1 calc R U . . .
C136 C 0.3544(14) 0.9512(10) 0.6468(13) 0.169(13) Uani 1 1 d G . . . .
H136 H 0.360680 0.972454 0.695312 0.203 Uiso 1 1 calc R U . . .
C137 C 0.3937(18) 0.9605(11) 0.569(2) 0.237(19) Uani 1 1 d G . . . .
H137 H 0.427165 0.986781 0.567482 0.284 Uiso 1 1 calc R U . . .
C138 C 0.2786(13) 0.9389(13) 0.5889(19) 0.209(18) Uani 1 1 d G . . . .
H13K H 0.267256 0.979613 0.595738 0.250 Uiso 1 1 calc R U . . .
H13L H 0.248484 0.911634 0.592389 0.250 Uiso 1 1 calc R U . . .
C139 C 0.4061(14) 0.9961(7) 0.648(2) 0.26(2) Uani 1 1 d G . . . .
H13M H 0.453374 1.002334 0.686512 0.313 Uiso 1 1 calc R U . . .
H13N H 0.397725 1.038224 0.657465 0.313 Uiso 1 1 calc R U . . .
C140 C 0.324(2) 0.9470(17) 0.506(2) 0.32(3) Uani 1 1 d G . . . .
H14C H 0.320552 0.921816 0.459515 0.379 Uiso 1 1 calc R U . . .
H14D H 0.313672 0.987177 0.506905 0.379 Uiso 1 1 calc R U . . .
C141 C 0.6256(11) 0.8783(9) 0.6716(12) 0.060(5) Uani 1 1 d . . . . .
C142 C 0.7003(13) 0.8864(12) 0.7144(17) 0.100(9) Uani 1 1 d . . . . .
H14E H 0.715419 0.869034 0.681044 0.121 Uiso 1 1 calc R U . . .
H14F H 0.710029 0.862656 0.742912 0.121 Uiso 1 1 calc R U . . .
C143 C 0.6078(15) 0.9170(13) 0.6282(17) 0.096(9) Uani 1 1 d . . . . .
H14G H 0.618643 0.899498 0.591118 0.115 Uiso 1 1 calc R U . . .
H14H H 0.558283 0.911682 0.602588 0.115 Uiso 1 1 calc R U . . .
C144 C 0.6032(18) 0.9008(13) 0.7223(18) 0.102(9) Uani 1 1 d . . . . .
H14I H 0.612967 0.876207 0.749937 0.122 Uiso 1 1 calc R U . . .
H14J H 0.553640 0.895285 0.695079 0.122 Uiso 1 1 calc R U . . .
C145 C 0.7396(17) 0.9588(14) 0.767(2) 0.132(12) Uani 1 1 d . . . . .
H145 H 0.789848 0.965791 0.795827 0.159 Uiso 1 1 calc R U . . .
C146 C 0.6445(18) 0.9846(13) 0.674(2) 0.114(10) Uani 1 1 d . . . . .
H146 H 0.633444 1.008168 0.644891 0.137 Uiso 1 1 calc R U . . .
C147 C 0.643(2) 0.9722(17) 0.7744(16) 0.123(13) Uani 1 1 d . . . . .
H147 H 0.631757 0.988735 0.811508 0.148 Uiso 1 1 calc R U . . .
C148 C 0.720(2) 0.9953(16) 0.720(3) 0.178(18) Uani 1 1 d . . . . .
H14K H 0.743440 1.041536 0.752979 0.214 Uiso 1 1 calc R U . . .
H14L H 0.737324 0.981058 0.688052 0.214 Uiso 1 1 calc R U . . .
C149 C 0.6258(18) 1.0116(13) 0.7318(18) 0.110(11) Uani 1 1 d . . . . .
H14M H 0.651930 1.057103 0.765618 0.132 Uiso 1 1 calc R U . . .
H14N H 0.576661 1.008102 0.707250 0.132 Uiso 1 1 calc R U . . .
C150 C 0.715(2) 0.9766(17) 0.810(3) 0.16(2) Uani 1 1 d . . . . .
H15A H 0.741073 1.021340 0.847672 0.197 Uiso 1 1 calc R U . . .
H15B H 0.723822 0.949908 0.835103 0.197 Uiso 1 1 calc R U . . .
C151 C 0.8649(10) 0.7877(10) 0.7415(11) 0.063(6) Uani 1 1 d . . . . .
C152 C 0.9026(12) 0.7743(11) 0.7004(13) 0.074(6) Uani 1 1 d . . . . .
H15C H 0.912479 0.732911 0.693682 0.088 Uiso 1 1 calc R U . . .
H15D H 0.872816 0.771670 0.651914 0.088 Uiso 1 1 calc R U . . .
C153 C 0.8545(10) 0.8503(9) 0.7577(12) 0.061(5) Uani 1 1 d . . . . .
H15E H 0.833454 0.858609 0.785876 0.074 Uiso 1 1 calc R U . . .
H15F H 0.823398 0.851986 0.711929 0.074 Uiso 1 1 calc R U . . .
C154 C 0.9117(13) 0.7848(11) 0.8128(13) 0.073(6) Uani 1 1 d . . . . .
H15G H 0.889961 0.791883 0.840309 0.088 Uiso 1 1 calc R U . . .
H15H H 0.918584 0.742016 0.801903 0.088 Uiso 1 1 calc R U . . .
C155 C 0.9658(12) 0.8250(16) 0.7421(15) 0.104(11) Uani 1 1 d . . . . .
H155 H 0.988094 0.816583 0.714656 0.125 Uiso 1 1 calc R U . . .
C156 C 0.9217(13) 0.9001(11) 0.8007(14) 0.081(7) Uani 1 1 d . . . . .
H156 H 0.912565 0.942429 0.810776 0.097 Uiso 1 1 calc R U . . .
C157 C 0.9808(12) 0.8358(14) 0.8591(14) 0.094(9) Uani 1 1 d . . . . .
H157 H 1.009701 0.834418 0.906053 0.113 Uiso 1 1 calc R U . . .
C158 C 0.9563(15) 0.8924(14) 0.7592(16) 0.099(9) Uani 1 1 d . . . . .
H15I H 1.000710 0.925519 0.789466 0.118 Uiso 1 1 calc R U . . .
H15J H 0.927191 0.895592 0.713947 0.118 Uiso 1 1 calc R U . . .
C159 C 0.9691(14) 0.9014(10) 0.8748(15) 0.086(8) Uani 1 1 d . . . . .
H15K H 1.012958 0.935023 0.903491 0.103 Uiso 1 1 calc R U . . .
H15L H 0.947741 0.910366 0.902635 0.103 Uiso 1 1 calc R U . . .
C160 C 1.0145(13) 0.8201(16) 0.8182(18) 0.111(11) Uani 1 1 d . . . . .
H16A H 1.019067 0.776511 0.807030 0.133 Uiso 1 1 calc R U . . .
H16B H 1.060476 0.850602 0.847567 0.133 Uiso 1 1 calc R U . . .
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'
Cu Cu -1.9646 0.5888 '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
Cu35 Cu1 Cu28 51.63(15) 2_666 2_666 ?
S1 Cu1 Cu28 105.2(3) . 2_666 ?
S1 Cu1 Cu35 112.0(2) . 2_666 ?
S1 Cu1 S8 138.1(3) . 2_666 ?
S1 Cu1 S10 111.2(3) . 2_666 ?
S8 Cu1 Cu28 48.53(19) 2_666 2_666 ?
S8 Cu1 Cu35 78.7(2) 2_666 2_666 ?
S8 Cu1 S10 109.6(3) 2_666 2_666 ?
S10 Cu1 Cu28 133.7(2) 2_666 2_666 ?
S10 Cu1 Cu35 87.9(2) 2_666 2_666 ?
Cu5 Cu2 Cu7 46.10(14) . . ?
Cu5 Cu2 Cu16 54.22(14) . 2_666 ?
Cu7 Cu2 Cu16 95.09(16) . 2_666 ?
S1 Cu2 Cu5 114.2(2) . . ?
S1 Cu2 Cu7 104.5(2) . . ?
S1 Cu2 Cu16 131.9(2) . 2_666 ?
S1 Cu2 S2 163.5(3) . . ?
S2 Cu2 Cu5 81.8(2) . . ?
S2 Cu2 Cu7 89.6(2) . . ?
S2 Cu2 Cu16 53.3(2) . 2_666 ?
Cu26 Cu3 Cu4 51.90(16) 2_666 . ?
Cu26 Cu3 Cu27 48.48(13) 2_666 2_666 ?
Cu26 Cu3 S14 82.8(2) 2_666 . ?
Cu27 Cu3 Cu4 61.88(14) 2_666 . ?
S1 Cu3 Cu4 78.1(2) . . ?
S1 Cu3 Cu26 130.0(3) . 2_666 ?
S1 Cu3 Cu27 112.0(2) . 2_666 ?
S1 Cu3 S14 147.2(3) . . ?
S14 Cu3 Cu4 134.7(2) . . ?
S14 Cu3 Cu27 90.2(2) . 2_666 ?
Cu3 Cu4 Cu27 56.40(13) . 2_666 ?
Cu5 Cu4 Cu3 111.7(2) . . ?
Cu5 Cu4 Cu7 47.07(15) . . ?
Cu5 Cu4 Cu21 53.64(17) . . ?
Cu5 Cu4 Cu25 79.57(19) . 2_666 ?
Cu5 Cu4 Cu26 118.9(2) . 2_666 ?
Cu5 Cu4 Cu27 164.2(2) . 2_666 ?
Cu5 Cu4 Cu31 127.2(2) . 2_666 ?
Cu7 Cu4 Cu3 72.07(15) . . ?
Cu7 Cu4 Cu27 117.18(18) . 2_666 ?
Cu21 Cu4 Cu3 164.9(2) . . ?
Cu21 Cu4 Cu7 93.15(17) . . ?
Cu21 Cu4 Cu27 136.90(19) . 2_666 ?
Cu25 Cu4 Cu3 101.60(19) 2_666 . ?
Cu25 Cu4 Cu7 63.88(16) 2_666 . ?
Cu25 Cu4 Cu21 73.57(18) 2_666 . ?
Cu25 Cu4 Cu27 92.22(18) 2_666 2_666 ?
Cu25 Cu4 Cu31 72.92(18) 2_666 2_666 ?
Cu26 Cu4 Cu3 53.46(16) 2_666 . ?
Cu26 Cu4 Cu7 75.31(17) 2_666 . ?
Cu26 Cu4 Cu21 126.9(2) 2_666 . ?
Cu26 Cu4 Cu25 54.58(18) 2_666 2_666 ?
Cu26 Cu4 Cu27 46.51(14) 2_666 2_666 ?
Cu26 Cu4 Cu31 78.97(19) 2_666 2_666 ?
Cu31 Cu4 Cu3 117.4(2) 2_666 . ?
Cu31 Cu4 Cu7 136.78(19) 2_666 . ?
Cu31 Cu4 Cu21 75.43(18) 2_666 . ?
Cu31 Cu4 Cu27 61.48(15) 2_666 2_666 ?
Cu35 Cu4 Cu3 114.1(2) 2_666 . ?
Cu35 Cu4 Cu5 118.7(2) 2_666 . ?
Cu35 Cu4 Cu7 163.9(2) 2_666 . ?
Cu35 Cu4 Cu21 79.3(2) 2_666 . ?
Cu35 Cu4 Cu25 126.0(2) 2_666 2_666 ?
Cu35 Cu4 Cu26 120.6(2) 2_666 2_666 ?
Cu35 Cu4 Cu27 77.04(17) 2_666 2_666 ?
Cu35 Cu4 Cu31 55.31(16) 2_666 2_666 ?
Cu4 Cu5 Cu2 80.77(19) . . ?
Cu4 Cu5 Cu6 151.2(3) . . ?
Cu4 Cu5 Cu16 119.5(2) . 2_666 ?
Cu4 Cu5 Cu21 73.0(2) . . ?
Cu6 Cu5 Cu2 81.95(17) . . ?
Cu6 Cu5 Cu16 72.27(16) . 2_666 ?
Cu7 Cu5 Cu2 68.47(19) . . ?
Cu7 Cu5 Cu4 80.5(2) . . ?
Cu7 Cu5 Cu6 71.81(18) . . ?
Cu7 Cu5 Cu16 123.6(2) . 2_666 ?
Cu7 Cu5 Cu21 133.3(2) . . ?
Cu7 Cu5 Cu37 83.0(2) . . ?
Cu16 Cu5 Cu2 64.63(17) 2_666 . ?
Cu21 Cu5 Cu2 140.0(2) . . ?
Cu21 Cu5 Cu6 132.8(3) . . ?
Cu21 Cu5 Cu16 103.0(2) . 2_666 ?
Cu37 Cu5 Cu2 148.8(2) . . ?
Cu37 Cu5 Cu4 107.6(2) . . ?
Cu37 Cu5 Cu6 77.12(18) . . ?
Cu37 Cu5 Cu16 128.0(3) . 2_666 ?
Cu37 Cu5 Cu21 69.8(2) . . ?
Cu5 Cu6 Cu7 48.06(14) . . ?
Cu5 Cu6 Cu16 53.98(13) . 2_666 ?
Cu5 Cu6 Cu37 48.32(14) . . ?
Cu7 Cu6 Cu16 92.17(14) . 2_666 ?
Cu7 Cu6 Cu37 61.60(14) . . ?
Cu16 Cu6 Cu37 93.09(14) 2_666 . ?
S2 Cu6 Cu5 84.73(19) . . ?
S2 Cu6 Cu7 88.4(2) . . ?
S2 Cu6 Cu16 50.09(18) . 2_666 ?
S2 Cu6 Cu37 133.04(19) . . ?
S16 Cu6 Cu5 122.8(2) . . ?
S16 Cu6 Cu7 109.0(2) . . ?
S16 Cu6 Cu16 145.0(3) . 2_666 ?
S16 Cu6 Cu37 74.45(18) . . ?
S16 Cu6 S2 152.5(3) . . ?
Cu2 Cu7 Cu4 70.63(15) . . ?
Cu2 Cu7 Cu25 124.46(17) . 2_666 ?
Cu2 Cu7 Cu37 114.92(18) . . ?
Cu4 Cu7 Cu25 54.15(13) . 2_666 ?
Cu4 Cu7 Cu37 79.34(15) . . ?
Cu5 Cu7 Cu2 65.42(17) . . ?
Cu5 Cu7 Cu4 52.46(16) . . ?
Cu5 Cu7 Cu6 60.13(17) . . ?
Cu5 Cu7 Cu25 76.07(18) . 2_666 ?
Cu5 Cu7 Cu37 50.64(17) . . ?
Cu5 Cu7 S15 174.6(3) . . ?
Cu6 Cu7 Cu2 76.71(14) . . ?
Cu6 Cu7 Cu4 112.19(17) . . ?
Cu6 Cu7 Cu25 116.78(19) . 2_666 ?
Cu6 Cu7 Cu37 63.43(14) . . ?
Cu25 Cu7 Cu37 53.56(14) 2_666 . ?
S15 Cu7 Cu2 119.7(3) . . ?
S15 Cu7 Cu4 129.5(2) . . ?
S15 Cu7 Cu6 118.4(2) . . ?
S15 Cu7 Cu25 101.0(2) . 2_666 ?
S15 Cu7 Cu37 124.0(3) . . ?
Cu26 Cu8 Cu9 54.24(17) 2_666 . ?
S13 Cu8 Cu9 77.1(2) . . ?
S13 Cu8 Cu26 96.9(2) . 2_666 ?
S14 Cu8 Cu9 54.4(2) . . ?
S14 Cu8 Cu26 83.3(2) . 2_666 ?
S14 Cu8 S13 119.5(3) . . ?
S15 Cu8 Cu9 157.2(3) . . ?
S15 Cu8 Cu26 103.1(3) . 2_666 ?
S15 Cu8 S13 111.5(3) . . ?
S15 Cu8 S14 127.4(3) . . ?
Cu26 Cu9 Cu8 56.23(15) 2_666 . ?
Cu26 Cu9 Cu27 48.65(15) 2_666 2_666 ?
Cu27 Cu9 Cu8 99.00(16) 2_666 . ?
S12 Cu9 Cu8 133.7(3) . . ?
S12 Cu9 Cu26 122.2(4) . 2_666 ?
S12 Cu9 Cu27 109.7(3) . 2_666 ?
S12 Cu9 S14 154.0(4) . . ?
S14 Cu9 Cu8 51.5(2) . . ?
S14 Cu9 Cu26 82.8(2) . 2_666 ?
S14 Cu9 Cu27 92.0(2) . 2_666 ?
Cu22 Cu10 Cu24 62.57(17) 2_666 2_666 ?
Cu22 Cu10 Cu32 94.44(17) 2_666 2_666 ?
Cu24 Cu10 Cu32 94.74(18) 2_666 2_666 ?
Cu33 Cu10 Cu22 49.10(15) 2_666 2_666 ?
Cu33 Cu10 Cu24 51.11(17) 2_666 2_666 ?
Cu33 Cu10 Cu32 54.02(14) 2_666 2_666 ?
S5 Cu10 Cu22 90.8(2) 2_666 2_666 ?
S5 Cu10 Cu24 134.6(2) 2_666 2_666 ?
S5 Cu10 Cu32 48.58(16) 2_666 2_666 ?
S5 Cu10 Cu33 83.5(2) 2_666 2_666 ?
S12 Cu10 Cu22 110.7(3) . 2_666 ?
S12 Cu10 Cu24 76.0(2) . 2_666 ?
S12 Cu10 Cu32 144.1(3) . 2_666 ?
S12 Cu10 Cu33 127.1(3) . 2_666 ?
S12 Cu10 S5 149.2(3) . 2_666 ?
Cu12 Cu11 Cu23 50.96(15) . 2_666 ?
S3 Cu11 Cu12 80.1(2) 2_666 . ?
S3 Cu11 Cu23 45.71(19) 2_666 2_666 ?
S12 Cu11 Cu12 105.9(3) . . ?
S12 Cu11 Cu23 97.2(3) . 2_666 ?
S12 Cu11 S3 127.1(3) . 2_666 ?
S12 Cu11 S13 114.9(3) . . ?
S13 Cu11 Cu12 95.1(2) . . ?
S13 Cu11 Cu23 139.6(3) . 2_666 ?
S13 Cu11 S3 116.8(3) . 2_666 ?
Cu11 Cu12 Cu13 74.56(17) . . ?
Cu14 Cu12 Cu11 77.79(18) . . ?
Cu14 Cu12 Cu13 72.12(16) . . ?
Cu15 Cu12 Cu11 134.0(2) . . ?
Cu15 Cu12 Cu13 122.6(2) . . ?
Cu15 Cu12 Cu14 70.07(18) . . ?
Cu15 Cu12 Cu17 71.4(2) . . ?
Cu15 Cu12 Cu21 70.1(2) . 2_666 ?
Cu15 Cu12 Cu23 69.6(2) . 2_666 ?
Cu15 Cu12 Cu24 135.9(3) . 2_666 ?
Cu17 Cu12 Cu11 133.1(2) . . ?
Cu17 Cu12 Cu13 59.83(17) . . ?
Cu17 Cu12 Cu14 78.42(19) . . ?
Cu17 Cu12 Cu21 70.5(2) . 2_666 ?
Cu17 Cu12 Cu23 138.4(2) . 2_666 ?
Cu17 Cu12 Cu24 106.6(2) . 2_666 ?
Cu21 Cu12 Cu11 146.5(2) 2_666 . ?
Cu21 Cu12 Cu13 115.1(2) 2_666 . ?
Cu21 Cu12 Cu14 135.4(3) 2_666 . ?
Cu21 Cu12 Cu23 108.2(2) 2_666 2_666 ?
Cu21 Cu12 Cu24 68.1(2) 2_666 2_666 ?
Cu23 Cu12 Cu11 71.1(2) 2_666 . ?
Cu23 Cu12 Cu13 136.6(2) 2_666 . ?
Cu23 Cu12 Cu14 75.43(17) 2_666 . ?
Cu24 Cu12 Cu11 80.8(2) 2_666 . ?
Cu24 Cu12 Cu13 88.17(19) 2_666 . ?
Cu24 Cu12 Cu14 154.0(3) 2_666 . ?
Cu24 Cu12 Cu23 111.1(2) 2_666 2_666 ?
Cu17 Cu13 Cu12 47.86(15) . . ?
Cu17 Cu13 Cu20 67.90(17) . . ?
Cu18 Cu13 Cu12 101.0(2) . . ?
Cu18 Cu13 Cu17 55.49(17) . . ?
Cu18 Cu13 Cu19 59.24(18) . . ?
Cu18 Cu13 Cu20 58.11(17) . . ?
Cu18 Cu13 Cu25 57.78(17) . 2_666 ?
Cu19 Cu13 Cu12 160.1(2) . . ?
Cu19 Cu13 Cu17 113.4(2) . . ?
Cu19 Cu13 Cu20 68.52(16) . . ?
Cu20 Cu13 Cu12 103.71(18) . . ?
Cu25 Cu13 Cu12 71.60(17) 2_666 . ?
Cu25 Cu13 Cu17 61.61(16) 2_666 . ?
Cu25 Cu13 Cu19 94.1(2) 2_666 . ?
Cu25 Cu13 Cu20 113.0(2) 2_666 . ?
S13 Cu13 Cu12 90.4(2) . . ?
S13 Cu13 Cu17 137.6(3) . . ?
S13 Cu13 Cu18 165.5(3) . . ?
S13 Cu13 Cu19 108.9(3) . . ?
S13 Cu13 Cu20 128.1(2) . . ?
S13 Cu13 Cu25 118.9(2) . 2_666 ?
Cu12 Cu14 Cu15 50.84(16) . . ?
Cu12 Cu14 Cu23 51.84(13) . 2_666 ?
Cu15 Cu14 Cu23 55.51(16) . 2_666 ?
S3 Cu14 Cu12 85.02(19) 2_666 . ?
S3 Cu14 Cu15 100.0(2) 2_666 . ?
S3 Cu14 Cu23 45.36(18) 2_666 2_666 ?
S11 Cu14 Cu12 121.1(3) . . ?
S11 Cu14 Cu15 97.1(2) . . ?
S11 Cu14 Cu23 150.9(3) . 2_666 ?
S11 Cu14 S3 153.9(3) . 2_666 ?
Cu12 Cu15 Cu14 59.09(18) . . ?
Cu12 Cu15 Cu17 55.65(18) . . ?
Cu12 Cu15 Cu21 56.45(18) . 2_666 ?
Cu12 Cu15 Cu23 58.9(2) . 2_666 ?
Cu12 Cu15 Cu35 102.0(2) . . ?
Cu14 Cu15 Cu35 104.9(2) . . ?
Cu17 Cu15 Cu14 68.73(18) . . ?
Cu17 Cu15 Cu23 113.1(2) . 2_666 ?
Cu17 Cu15 Cu35 48.87(16) . . ?
Cu21 Cu15 Cu14 112.7(2) 2_666 . ?
Cu21 Cu15 Cu17 60.91(16) 2_666 . ?
Cu21 Cu15 Cu23 93.6(2) 2_666 2_666 ?
Cu21 Cu15 Cu35 72.29(19) 2_666 . ?
Cu23 Cu15 Cu14 67.90(19) 2_666 . ?
Cu23 Cu15 Cu35 160.8(2) 2_666 . ?
S10 Cu15 Cu12 162.1(3) . . ?
S10 Cu15 Cu14 128.6(2) . . ?
S10 Cu15 Cu17 140.1(4) . . ?
S10 Cu15 Cu21 118.7(3) . 2_666 ?
S10 Cu15 Cu23 106.8(3) . 2_666 ?
S10 Cu15 Cu35 91.6(3) . . ?
Cu2 Cu16 Cu6 72.96(14) 2_666 2_666 ?
Cu5 Cu16 Cu2 61.15(16) 2_666 2_666 ?
Cu5 Cu16 Cu6 53.76(13) 2_666 2_666 ?
S2 Cu16 Cu2 49.64(19) 2_666 2_666 ?
S2 Cu16 Cu5 84.2(2) 2_666 2_666 ?
S2 Cu16 Cu6 49.56(16) 2_666 2_666 ?
S2 Cu16 S4 129.1(3) 2_666 2_666 ?
S2 Cu16 S10 120.6(3) 2_666 . ?
S4 Cu16 Cu2 162.8(2) 2_666 2_666 ?
S4 Cu16 Cu5 102.2(2) 2_666 2_666 ?
S4 Cu16 Cu6 94.0(2) 2_666 2_666 ?
S4 Cu16 S10 109.1(3) 2_666 . ?
S10 Cu16 Cu2 78.5(2) . 2_666 ?
S10 Cu16 Cu5 95.3(2) . 2_666 ?
S10 Cu16 Cu6 145.4(2) . 2_666 ?
Cu12 Cu17 Cu13 72.31(19) . . ?
Cu12 Cu17 Cu15 52.99(19) . . ?
Cu12 Cu17 Cu21 54.91(18) . 2_666 ?
Cu12 Cu17 Cu25 81.0(2) . 2_666 ?
Cu12 Cu17 Cu30 166.7(2) . . ?
Cu12 Cu17 Cu31 128.7(2) . . ?
Cu13 Cu17 Cu25 58.15(15) . 2_666 ?
Cu13 Cu17 Cu30 115.3(2) . . ?
Cu13 Cu17 Cu31 125.8(2) . . ?
Cu15 Cu17 Cu13 117.8(2) . . ?
Cu15 Cu17 Cu21 58.88(15) . 2_666 ?
Cu15 Cu17 Cu25 127.1(2) . 2_666 ?
Cu15 Cu17 Cu30 114.5(2) . . ?
Cu15 Cu17 Cu31 111.7(2) . . ?
Cu18 Cu17 Cu12 119.5(3) . . ?
Cu18 Cu17 Cu13 50.46(18) . . ?
Cu18 Cu17 Cu15 166.9(3) . . ?
Cu18 Cu17 Cu21 128.2(2) . 2_666 ?
Cu18 Cu17 Cu25 54.95(16) . 2_666 ?
Cu18 Cu17 Cu30 71.71(19) . . ?
Cu18 Cu17 Cu31 81.5(2) . . ?
Cu21 Cu17 Cu13 113.1(2) 2_666 . ?
Cu21 Cu17 Cu25 74.46(18) 2_666 2_666 ?
Cu21 Cu17 Cu30 125.5(2) 2_666 . ?
Cu21 Cu17 Cu31 75.03(18) 2_666 . ?
Cu25 Cu17 Cu30 112.2(2) 2_666 . ?
Cu25 Cu17 Cu31 75.28(18) 2_666 . ?
Cu30 Cu17 Cu31 56.95(15) . . ?
Cu35 Cu17 Cu12 120.5(2) . . ?
Cu35 Cu17 Cu13 165.3(2) . . ?
Cu35 Cu17 Cu15 71.0(2) . . ?
Cu35 Cu17 Cu18 119.2(3) . . ?
Cu35 Cu17 Cu21 81.4(2) . 2_666 ?
Cu35 Cu17 Cu25 127.6(2) . 2_666 ?
Cu35 Cu17 Cu30 50.66(17) . . ?
Cu35 Cu17 Cu31 53.60(17) . . ?
Cu13 Cu18 Cu17 74.0(2) . . ?
Cu13 Cu18 Cu19 70.7(2) . . ?
Cu13 Cu18 Cu20 73.9(2) . . ?
Cu13 Cu18 Cu25 71.3(2) . 2_666 ?
Cu13 Cu18 Cu30 126.3(2) . . ?
Cu13 Cu18 Cu37 136.5(2) . . ?
Cu13 Cu18 Cu38 131.9(2) . . ?
Cu17 Cu18 Cu19 142.2(3) . . ?
Cu17 Cu18 Cu20 79.76(19) . . ?
Cu17 Cu18 Cu25 71.7(2) . 2_666 ?
Cu17 Cu18 Cu30 61.37(18) . . ?
Cu17 Cu18 Cu37 107.0(2) . . ?
Cu17 Cu18 Cu38 135.0(2) . . ?
Cu19 Cu18 Cu20 77.82(19) . . ?
Cu19 Cu18 Cu30 134.8(2) . . ?
Cu19 Cu18 Cu38 66.86(18) . . ?
Cu20 Cu18 Cu30 70.23(18) . . ?
Cu20 Cu18 Cu38 75.91(17) . . ?
Cu25 Cu18 Cu19 108.5(2) 2_666 . ?
Cu25 Cu18 Cu20 139.7(3) 2_666 . ?
Cu25 Cu18 Cu30 116.6(2) 2_666 . ?
Cu25 Cu18 Cu38 144.0(2) 2_666 . ?
Cu37 Cu18 Cu19 107.7(2) . . ?
Cu37 Cu18 Cu20 149.6(3) . . ?
Cu37 Cu18 Cu25 68.3(2) . 2_666 ?
Cu37 Cu18 Cu30 86.8(2) . . ?
Cu37 Cu18 Cu38 79.03(18) . . ?
Cu38 Cu18 Cu30 74.84(18) . . ?
Cu13 Cu19 Cu38 107.74(19) . . ?
Cu18 Cu19 Cu13 50.08(16) . . ?
Cu18 Cu19 Cu38 60.98(17) . . ?
S9 Cu19 Cu13 103.3(3) . . ?
S9 Cu19 Cu18 88.5(3) . . ?
S9 Cu19 Cu38 53.3(2) . . ?
S15 Cu19 Cu13 89.3(2) . . ?
S15 Cu19 Cu18 111.1(3) . . ?
S15 Cu19 Cu38 137.0(3) . . ?
S15 Cu19 S9 160.4(3) . . ?
Cu18 Cu20 Cu13 47.98(16) . . ?
S9 Cu20 Cu13 97.5(3) . . ?
S9 Cu20 Cu18 85.8(2) . . ?
S11 Cu20 Cu13 97.6(2) . . ?
S11 Cu20 Cu18 119.9(2) . . ?
S11 Cu20 S9 154.0(3) . . ?
Cu4 Cu21 Cu22 128.5(2) . . ?
Cu5 Cu21 Cu4 53.34(18) . . ?
Cu5 Cu21 Cu15 87.3(2) . 2_666 ?
Cu5 Cu21 Cu17 132.1(3) . 2_666 ?
Cu5 Cu21 Cu22 75.3(2) . . ?
Cu5 Cu21 Cu24 135.9(3) . . ?
Cu5 Cu21 Cu37 54.40(17) . . ?
Cu12 Cu21 Cu4 132.5(3) 2_666 . ?
Cu12 Cu21 Cu5 132.2(3) 2_666 . ?
Cu12 Cu21 Cu15 53.44(18) 2_666 2_666 ?
Cu12 Cu21 Cu17 54.63(17) 2_666 2_666 ?
Cu12 Cu21 Cu22 78.8(2) 2_666 . ?
Cu12 Cu21 Cu24 56.6(2) 2_666 . ?
Cu12 Cu21 Cu37 138.1(3) 2_666 . ?
Cu15 Cu21 Cu4 84.8(2) 2_666 . ?
Cu15 Cu21 Cu17 60.20(17) 2_666 2_666 ?
Cu15 Cu21 Cu22 90.7(2) 2_666 . ?
Cu15 Cu21 Cu24 108.7(2) 2_666 . ?
Cu15 Cu21 Cu37 136.5(2) 2_666 . ?
Cu17 Cu21 Cu4 87.2(2) 2_666 . ?
Cu17 Cu21 Cu22 133.3(2) 2_666 . ?
Cu24 Cu21 Cu4 162.5(2) . . ?
Cu24 Cu21 Cu17 90.0(2) . 2_666 ?
Cu24 Cu21 Cu22 64.10(19) . . ?
Cu24 Cu21 Cu37 90.4(2) . . ?
Cu36 Cu21 Cu4 80.23(18) . . ?
Cu36 Cu21 Cu5 112.9(2) . . ?
Cu36 Cu21 Cu12 114.6(2) . 2_666 ?
Cu36 Cu21 Cu15 138.4(3) . 2_666 ?
Cu36 Cu21 Cu17 80.40(17) . 2_666 ?
Cu36 Cu21 Cu22 128.6(2) . . ?
Cu36 Cu21 Cu24 82.3(2) . . ?
Cu36 Cu21 Cu37 81.29(16) . . ?
Cu37 Cu21 Cu4 86.84(19) . . ?
Cu37 Cu21 Cu17 161.5(2) . 2_666 ?
Cu37 Cu21 Cu22 62.48(17) . . ?
Cu10 Cu22 Cu21 115.2(2) 2_666 . ?
Cu10 Cu22 Cu24 61.38(18) 2_666 . ?
Cu10 Cu22 Cu34 77.43(17) 2_666 . ?
Cu10 Cu22 Cu37 112.92(17) 2_666 . ?
Cu21 Cu22 Cu24 53.93(16) . . ?
Cu33 Cu22 Cu10 58.92(18) . 2_666 ?
Cu33 Cu22 Cu21 78.55(18) . . ?
Cu33 Cu22 Cu24 52.20(17) . . ?
Cu33 Cu22 Cu34 60.70(16) . . ?
Cu33 Cu22 Cu37 54.09(17) . . ?
Cu34 Cu22 Cu21 122.8(2) . . ?
Cu34 Cu22 Cu24 112.09(17) . . ?
Cu34 Cu22 Cu37 68.50(17) . . ?
Cu37 Cu22 Cu21 54.95(14) . . ?
Cu37 Cu22 Cu24 80.50(17) . . ?
S4 Cu22 Cu10 117.5(3) . 2_666 ?
S4 Cu22 Cu21 102.1(2) . . ?
S4 Cu22 Cu24 124.9(3) . . ?
S4 Cu22 Cu33 175.9(3) . . ?
S4 Cu22 Cu34 121.4(2) . . ?
S4 Cu22 Cu37 129.5(3) . . ?
Cu11 Cu23 Cu14 65.36(14) 2_666 2_666 ?
Cu12 Cu23 Cu11 57.96(17) 2_666 2_666 ?
Cu12 Cu23 Cu14 52.74(14) 2_666 2_666 ?
Cu12 Cu23 Cu15 51.54(16) 2_666 2_666 ?
Cu15 Cu23 Cu11 105.94(18) 2_666 2_666 ?
Cu15 Cu23 Cu14 56.59(15) 2_666 2_666 ?
S3 Cu23 Cu11 52.8(2) . 2_666 ?
S3 Cu23 Cu12 90.3(2) . 2_666 ?
S3 Cu23 Cu14 51.1(2) . 2_666 ?
S3 Cu23 Cu15 106.8(2) . 2_666 ?
S4 Cu23 Cu11 133.9(2) . 2_666 ?
S4 Cu23 Cu12 109.6(2) . 2_666 ?
S4 Cu23 Cu14 147.0(3) . 2_666 ?
S4 Cu23 Cu15 90.4(3) . 2_666 ?
S4 Cu23 S3 159.4(3) . . ?
Cu10 Cu24 Cu22 56.05(15) 2_666 . ?
Cu10 Cu24 Cu27 75.23(16) 2_666 . ?
Cu12 Cu24 Cu10 111.1(2) 2_666 2_666 ?
Cu12 Cu24 Cu21 55.27(19) 2_666 . ?
Cu12 Cu24 Cu22 77.16(19) 2_666 . ?
Cu12 Cu24 Cu25 80.6(2) 2_666 . ?
Cu12 Cu24 Cu26 116.9(2) 2_666 . ?
Cu12 Cu24 Cu27 161.4(3) 2_666 . ?
Cu12 Cu24 Cu31 129.0(3) 2_666 . ?
Cu21 Cu24 Cu10 117.9(2) . 2_666 ?
Cu21 Cu24 Cu22 61.98(18) . . ?
Cu21 Cu24 Cu25 75.6(2) . . ?
Cu21 Cu24 Cu27 138.6(2) . . ?
Cu25 Cu24 Cu10 165.4(3) . 2_666 ?
Cu25 Cu24 Cu22 137.5(3) . . ?
Cu25 Cu24 Cu27 91.00(19) . . ?
Cu26 Cu24 Cu10 112.3(2) . 2_666 ?
Cu26 Cu24 Cu21 128.1(3) . . ?
Cu26 Cu24 Cu22 165.5(2) . . ?
Cu26 Cu24 Cu25 53.38(18) . . ?
Cu26 Cu24 Cu27 46.48(15) . . ?
Cu26 Cu24 Cu31 80.6(2) . . ?
Cu27 Cu24 Cu22 119.06(19) . . ?
Cu31 Cu24 Cu10 103.5(2) . 2_666 ?
Cu31 Cu24 Cu21 75.9(2) . . ?
Cu31 Cu24 Cu22 93.4(2) . . ?
Cu31 Cu24 Cu25 73.4(2) . . ?
Cu31 Cu24 Cu27 62.67(18) . . ?
Cu33 Cu24 Cu10 54.90(17) . 2_666 ?
Cu33 Cu24 Cu12 121.9(3) . 2_666 ?
Cu33 Cu24 Cu21 81.1(2) . . ?
Cu33 Cu24 Cu22 47.14(15) . . ?
Cu33 Cu24 Cu25 127.1(3) . . ?
Cu33 Cu24 Cu26 120.2(3) . . ?
Cu33 Cu24 Cu27 76.32(18) . . ?
Cu33 Cu24 Cu31 54.90(18) . . ?
Cu4 Cu25 Cu7 61.96(16) 2_666 2_666 ?
Cu4 Cu25 Cu17 161.5(2) 2_666 2_666 ?
Cu4 Cu25 Cu24 89.46(19) 2_666 . ?
Cu13 Cu25 Cu4 137.8(2) 2_666 2_666 ?
Cu13 Cu25 Cu7 89.06(18) 2_666 2_666 ?
Cu13 Cu25 Cu17 60.24(17) 2_666 2_666 ?
Cu13 Cu25 Cu24 88.4(2) 2_666 . ?
Cu13 Cu25 Cu37 105.1(2) 2_666 2_666 ?
Cu17 Cu25 Cu7 131.9(2) 2_666 2_666 ?
Cu18 Cu25 Cu4 136.8(3) 2_666 2_666 ?
Cu18 Cu25 Cu7 78.61(19) 2_666 2_666 ?
Cu18 Cu25 Cu13 50.93(17) 2_666 2_666 ?
Cu18 Cu25 Cu17 53.39(16) 2_666 2_666 ?
Cu18 Cu25 Cu24 132.1(3) 2_666 . ?
Cu18 Cu25 Cu37 55.78(18) 2_666 2_666 ?
Cu24 Cu25 Cu7 131.5(2) . 2_666 ?
Cu24 Cu25 Cu17 86.8(2) . 2_666 ?
Cu26 Cu25 Cu4 56.68(18) . 2_666 ?
Cu26 Cu25 Cu7 75.13(19) . 2_666 ?
Cu26 Cu25 Cu13 88.0(2) . 2_666 ?
Cu26 Cu25 Cu17 133.0(3) . 2_666 ?
Cu26 Cu25 Cu18 131.2(3) . 2_666 ?
Cu26 Cu25 Cu24 56.39(19) . . ?
Cu26 Cu25 Cu37 135.7(3) . 2_666 ?
Cu36 Cu25 Cu4 82.58(17) . 2_666 ?
Cu36 Cu25 Cu7 128.2(2) . 2_666 ?
Cu36 Cu25 Cu13 138.1(2) . 2_666 ?
Cu36 Cu25 Cu17 78.92(17) . 2_666 ?
Cu36 Cu25 Cu18 111.9(2) . 2_666 ?
Cu36 Cu25 Cu24 80.01(19) . . ?
Cu36 Cu25 Cu26 116.8(2) . . ?
Cu36 Cu25 Cu37 80.98(18) . 2_666 ?
Cu37 Cu25 Cu4 89.2(2) 2_666 2_666 ?
Cu37 Cu25 Cu7 63.29(17) 2_666 2_666 ?
Cu37 Cu25 Cu17 88.44(19) 2_666 2_666 ?
Cu37 Cu25 Cu24 161.0(2) 2_666 . ?
Cu3 Cu26 Cu8 75.58(18) 2_666 2_666 ?
Cu3 Cu26 Cu9 90.6(2) 2_666 2_666 ?
Cu4 Cu26 Cu3 74.63(19) 2_666 2_666 ?
Cu4 Cu26 Cu8 127.7(2) 2_666 2_666 ?
Cu4 Cu26 Cu9 151.0(2) 2_666 2_666 ?
Cu4 Cu26 Cu24 104.4(2) 2_666 . ?
Cu9 Cu26 Cu8 69.5(2) 2_666 2_666 ?
Cu24 Cu26 Cu3 152.8(2) . 2_666 ?
Cu24 Cu26 Cu8 121.1(2) . 2_666 ?
Cu24 Cu26 Cu9 77.5(3) . 2_666 ?
Cu25 Cu26 Cu3 130.8(3) . 2_666 ?
Cu25 Cu26 Cu4 68.7(2) . 2_666 ?
Cu25 Cu26 Cu8 102.2(2) . 2_666 ?
Cu25 Cu26 Cu9 135.7(3) . 2_666 ?
Cu25 Cu26 Cu24 70.2(2) . . ?
Cu27 Cu26 Cu3 73.76(18) . 2_666 ?
Cu27 Cu26 Cu4 80.09(19) . 2_666 ?
Cu27 Cu26 Cu8 129.6(2) . 2_666 ?
Cu27 Cu26 Cu9 71.78(19) . 2_666 ?
Cu27 Cu26 Cu24 79.2(2) . . ?
Cu27 Cu26 Cu25 128.1(3) . . ?
Cu3 Cu27 Cu4 61.72(15) 2_666 2_666 ?
Cu3 Cu27 Cu24 111.96(16) 2_666 . ?
Cu3 Cu27 Cu28 95.95(15) 2_666 . ?
Cu3 Cu27 Cu31 116.20(17) 2_666 . ?
Cu4 Cu27 Cu28 81.39(14) 2_666 . ?
Cu9 Cu27 Cu3 78.90(18) 2_666 2_666 ?
Cu9 Cu27 Cu4 112.62(15) 2_666 2_666 ?
Cu9 Cu27 Cu24 65.5(2) 2_666 . ?
Cu9 Cu27 Cu28 159.3(2) 2_666 . ?
Cu9 Cu27 Cu31 117.9(2) 2_666 . ?
Cu24 Cu27 Cu4 80.85(15) . 2_666 ?
Cu24 Cu27 Cu28 133.92(19) . . ?
Cu26 Cu27 Cu3 57.76(16) . 2_666 ?
Cu26 Cu27 Cu4 53.40(16) . 2_666 ?
Cu26 Cu27 Cu9 59.56(17) . 2_666 ?
Cu26 Cu27 Cu24 54.28(16) . . ?
Cu26 Cu27 Cu28 134.0(2) . . ?
Cu26 Cu27 Cu31 78.42(18) . . ?
Cu26 Cu27 S7 178.6(3) . . ?
Cu31 Cu27 Cu4 54.97(13) . 2_666 ?
Cu31 Cu27 Cu24 52.74(15) . . ?
Cu31 Cu27 Cu28 82.46(15) . . ?
S7 Cu27 Cu3 121.0(2) . 2_666 ?
S7 Cu27 Cu4 125.9(2) . 2_666 ?
S7 Cu27 Cu9 121.0(2) . 2_666 ?
S7 Cu27 Cu24 127.0(2) . . ?
S7 Cu27 Cu28 45.07(19) . . ?
S7 Cu27 Cu31 102.1(2) . . ?
Cu1 Cu28 Cu27 94.22(16) 2_666 . ?
Cu1 Cu28 Cu29 68.75(14) 2_666 . ?
Cu29 Cu28 Cu27 126.26(16) . . ?
Cu30 Cu28 Cu1 111.85(19) . 2_666 ?
Cu30 Cu28 Cu27 85.00(15) . . ?
Cu30 Cu28 Cu29 58.88(16) . . ?
Cu35 Cu28 Cu1 63.21(16) . 2_666 ?
Cu35 Cu28 Cu27 73.51(15) . . ?
Cu35 Cu28 Cu29 53.07(14) . . ?
Cu35 Cu28 Cu30 51.40(16) . . ?
S7 Cu28 Cu1 135.1(3) . 2_666 ?
S7 Cu28 Cu27 45.89(17) . . ?
S7 Cu28 Cu29 146.4(3) . . ?
S7 Cu28 Cu30 87.8(2) . . ?
S7 Cu28 Cu35 110.6(2) . . ?
S7 Cu28 S8 160.5(3) . . ?
S8 Cu28 Cu1 51.87(18) . 2_666 ?
S8 Cu28 Cu27 146.1(2) . . ?
S8 Cu28 Cu29 48.5(2) . . ?
S8 Cu28 Cu30 106.6(3) . . ?
S8 Cu28 Cu35 88.8(2) . . ?
Cu30 Cu29 Cu28 54.54(16) . . ?
Cu35 Cu29 Cu28 52.50(14) . . ?
Cu35 Cu29 Cu30 49.53(14) . . ?
S8 Cu29 Cu28 46.36(17) . . ?
S8 Cu29 Cu30 100.2(2) . . ?
S8 Cu29 Cu35 86.6(2) . . ?
S11 Cu29 Cu28 150.1(2) . . ?
S11 Cu29 Cu30 97.0(2) . . ?
S11 Cu29 Cu35 118.6(2) . . ?
S11 Cu29 S8 154.7(2) . . ?
Cu17 Cu30 Cu18 46.92(15) . . ?
Cu17 Cu30 Cu29 67.82(16) . . ?
Cu28 Cu30 Cu17 111.8(2) . . ?
Cu28 Cu30 Cu18 158.1(2) . . ?
Cu28 Cu30 Cu29 66.58(16) . . ?
Cu28 Cu30 Cu31 93.7(2) . . ?
Cu29 Cu30 Cu18 102.8(2) . . ?
Cu31 Cu30 Cu17 61.57(17) . . ?
Cu31 Cu30 Cu18 72.13(18) . . ?
Cu31 Cu30 Cu29 112.27(19) . . ?
Cu35 Cu30 Cu17 53.58(18) . . ?
Cu35 Cu30 Cu18 98.3(2) . . ?
Cu35 Cu30 Cu28 59.85(19) . . ?
Cu35 Cu30 Cu29 58.01(16) . . ?
Cu35 Cu30 Cu31 56.43(16) . . ?
S6 Cu30 Cu17 136.1(3) . . ?
S6 Cu30 Cu18 89.9(3) . . ?
S6 Cu30 Cu28 111.8(3) . . ?
S6 Cu30 Cu29 128.2(3) . . ?
S6 Cu30 Cu31 119.4(3) . . ?
S6 Cu30 Cu35 168.4(4) . . ?
Cu4 Cu31 Cu17 87.06(18) 2_666 . ?
Cu4 Cu31 Cu27 63.54(17) 2_666 . ?
Cu4 Cu31 Cu37 160.5(2) 2_666 . ?
Cu17 Cu31 Cu27 130.55(19) . . ?
Cu24 Cu31 Cu4 92.4(2) . 2_666 ?
Cu24 Cu31 Cu17 161.3(2) . . ?
Cu24 Cu31 Cu27 64.58(19) . . ?
Cu24 Cu31 Cu30 136.1(2) . . ?
Cu24 Cu31 Cu37 89.10(19) . . ?
Cu30 Cu31 Cu4 105.27(19) . 2_666 ?
Cu30 Cu31 Cu17 61.48(18) . . ?
Cu30 Cu31 Cu27 87.68(19) . . ?
Cu30 Cu31 Cu37 86.7(2) . . ?
Cu33 Cu31 Cu4 139.6(3) . 2_666 ?
Cu33 Cu31 Cu17 130.4(3) . . ?
Cu33 Cu31 Cu24 57.48(18) . . ?
Cu33 Cu31 Cu27 78.3(2) . . ?
Cu33 Cu31 Cu30 85.13(19) . . ?
Cu33 Cu31 Cu35 131.5(2) . . ?
Cu33 Cu31 Cu36 116.1(2) . . ?
Cu33 Cu31 Cu37 55.23(18) . . ?
Cu35 Cu31 Cu4 54.70(16) . 2_666 ?
Cu35 Cu31 Cu17 52.75(18) . . ?
Cu35 Cu31 Cu24 139.1(3) . . ?
Cu35 Cu31 Cu27 77.9(2) . . ?
Cu35 Cu31 Cu30 52.36(16) . . ?
Cu35 Cu31 Cu37 130.3(3) . . ?
Cu36 Cu31 Cu4 82.24(16) . 2_666 ?
Cu36 Cu31 Cu17 77.96(17) . . ?
Cu36 Cu31 Cu24 83.40(18) . . ?
Cu36 Cu31 Cu27 130.4(2) . . ?
Cu36 Cu31 Cu30 137.9(3) . . ?
Cu36 Cu31 Cu35 111.5(2) . . ?
Cu36 Cu31 Cu37 78.64(16) . . ?
Cu37 Cu31 Cu17 85.3(2) . . ?
Cu37 Cu31 Cu27 133.5(2) . . ?
Cu33 Cu32 Cu10 52.82(15) . 2_666 ?
Cu33 Cu32 Cu34 56.65(15) . . ?
Cu34 Cu32 Cu10 72.87(15) . 2_666 ?
S5 Cu32 Cu10 52.97(19) . 2_666 ?
S5 Cu32 Cu33 85.7(2) . . ?
S5 Cu32 Cu34 53.0(2) . . ?
S5 Cu32 S6 116.4(3) . . ?
S5 Cu32 S7 132.3(3) . . ?
S6 Cu32 Cu10 142.0(2) . 2_666 ?
S6 Cu32 Cu33 93.0(2) . . ?
S6 Cu32 Cu34 74.0(2) . . ?
S7 Cu32 Cu10 96.1(2) . 2_666 ?
S7 Cu32 Cu33 103.9(2) . . ?
S7 Cu32 Cu34 160.6(2) . . ?
S7 Cu32 S6 109.6(3) . . ?
Cu10 Cu33 Cu32 73.16(19) 2_666 . ?
Cu10 Cu33 Cu34 86.6(2) 2_666 . ?
Cu22 Cu33 Cu10 72.0(2) . 2_666 ?
Cu22 Cu33 Cu24 80.7(2) . . ?
Cu22 Cu33 Cu31 128.6(2) . . ?
Cu22 Cu33 Cu32 126.7(2) . . ?
Cu22 Cu33 Cu34 70.99(18) . . ?
Cu22 Cu33 Cu37 78.1(2) . . ?
Cu24 Cu33 Cu10 74.0(2) . 2_666 ?
Cu24 Cu33 Cu32 125.4(3) . . ?
Cu24 Cu33 Cu34 149.6(2) . . ?
Cu24 Cu33 Cu37 105.0(2) . . ?
Cu31 Cu33 Cu10 130.1(3) . 2_666 ?
Cu31 Cu33 Cu24 67.6(2) . . ?
Cu31 Cu33 Cu32 104.6(2) . . ?
Cu31 Cu33 Cu34 140.2(3) . . ?
Cu31 Cu33 Cu37 72.9(2) . . ?
Cu32 Cu33 Cu34 67.95(17) . . ?
Cu37 Cu33 Cu10 149.8(2) . 2_666 ?
Cu37 Cu33 Cu32 124.8(2) . . ?
Cu37 Cu33 Cu34 80.1(2) . . ?
Cu22 Cu34 Cu32 97.32(16) . . ?
Cu33 Cu34 Cu22 48.31(14) . . ?
Cu33 Cu34 Cu32 55.40(13) . . ?
S5 Cu34 Cu22 92.4(2) . . ?
S5 Cu34 Cu32 51.20(18) . . ?
S5 Cu34 Cu33 83.7(2) . . ?
S16 Cu34 Cu22 105.6(3) . . ?
S16 Cu34 Cu32 136.0(3) . . ?
S16 Cu34 Cu33 118.0(3) . . ?
S16 Cu34 S5 157.8(3) . . ?
Cu1 Cu35 Cu15 77.63(19) 2_666 . ?
Cu4 Cu35 Cu1 76.77(18) 2_666 2_666 ?
Cu4 Cu35 Cu15 87.63(18) 2_666 . ?
Cu4 Cu35 Cu28 107.9(2) 2_666 . ?
Cu4 Cu35 Cu29 149.5(2) 2_666 . ?
Cu4 Cu35 Cu31 69.99(19) 2_666 . ?
Cu17 Cu35 Cu1 136.7(2) . 2_666 ?
Cu17 Cu35 Cu4 108.5(2) . 2_666 ?
Cu17 Cu35 Cu15 60.12(18) . . ?
Cu17 Cu35 Cu28 141.3(2) . . ?
Cu17 Cu35 Cu29 80.82(19) . . ?
Cu17 Cu35 Cu31 73.7(2) . . ?
Cu28 Cu35 Cu1 65.17(19) . 2_666 ?
Cu28 Cu35 Cu15 134.1(2) . . ?
Cu28 Cu35 Cu29 74.43(17) . . ?
Cu29 Cu35 Cu1 77.00(16) . 2_666 ?
Cu29 Cu35 Cu15 71.67(16) . . ?
Cu30 Cu35 Cu1 129.8(2) . 2_666 ?
Cu30 Cu35 Cu4 137.6(2) . 2_666 ?
Cu30 Cu35 Cu15 126.3(3) . . ?
Cu30 Cu35 Cu17 75.8(2) . . ?
Cu30 Cu35 Cu28 68.8(2) . . ?
Cu30 Cu35 Cu29 72.46(18) . . ?
Cu30 Cu35 Cu31 71.21(19) . . ?
Cu31 Cu35 Cu1 141.8(3) . 2_666 ?
Cu31 Cu35 Cu15 118.3(2) . . ?
Cu31 Cu35 Cu28 107.6(2) . . ?
Cu31 Cu35 Cu29 139.6(2) . . ?
Cu21 Cu36 Cu21 180.0(3) 2_666 . ?
Cu21 Cu36 Cu25 90.51(18) 2_666 2_666 ?
Cu21 Cu36 Cu25 90.51(18) . . ?
Cu21 Cu36 Cu25 89.49(18) 2_666 . ?
Cu21 Cu36 Cu25 89.49(18) . 2_666 ?
Cu21 Cu36 Cu31 92.36(18) . 2_666 ?
Cu21 Cu36 Cu31 87.64(18) . . ?
Cu21 Cu36 Cu31 92.36(18) 2_666 . ?
Cu21 Cu36 Cu31 87.64(18) 2_666 2_666 ?
Cu25 Cu36 Cu25 180.0 2_666 . ?
Cu31 Cu36 Cu25 86.31(18) 2_666 2_666 ?
Cu31 Cu36 Cu25 93.68(18) 2_666 . ?
Cu31 Cu36 Cu25 86.31(18) . . ?
Cu31 Cu36 Cu25 93.69(18) . 2_666 ?
Cu31 Cu36 Cu31 180.00(3) . 2_666 ?
Cu5 Cu37 Cu6 54.56(15) . . ?
Cu5 Cu37 Cu7 46.35(15) . . ?
Cu5 Cu37 Cu18 122.0(3) . . ?
Cu5 Cu37 Cu21 55.82(18) . . ?
Cu5 Cu37 Cu22 75.89(19) . . ?
Cu5 Cu37 Cu25 80.2(2) . 2_666 ?
Cu5 Cu37 Cu31 127.1(2) . . ?
Cu5 Cu37 Cu33 121.0(2) . . ?
Cu7 Cu37 Cu6 54.98(13) . . ?
Cu18 Cu37 Cu6 112.4(2) . . ?
Cu18 Cu37 Cu7 78.59(19) . . ?
Cu18 Cu37 Cu21 128.9(2) . . ?
Cu18 Cu37 Cu22 161.7(2) . . ?
Cu18 Cu37 Cu25 55.92(17) . 2_666 ?
Cu18 Cu37 Cu31 81.27(19) . . ?
Cu18 Cu37 Cu33 116.0(2) . . ?
Cu21 Cu37 Cu6 103.39(18) . . ?
Cu21 Cu37 Cu7 94.58(19) . . ?
Cu21 Cu37 Cu22 62.58(17) . . ?
Cu21 Cu37 Cu25 75.69(18) . 2_666 ?
Cu21 Cu37 Cu31 72.40(18) . . ?
Cu22 Cu37 Cu6 73.46(15) . . ?
Cu22 Cu37 Cu7 116.98(17) . . ?
Cu25 Cu37 Cu6 117.9(2) 2_666 . ?
Cu25 Cu37 Cu7 63.15(16) 2_666 . ?
Cu25 Cu37 Cu22 138.3(2) 2_666 . ?
Cu25 Cu37 Cu31 77.12(18) 2_666 . ?
Cu31 Cu37 Cu6 163.5(2) . . ?
Cu31 Cu37 Cu7 140.2(2) . . ?
Cu31 Cu37 Cu22 90.72(19) . . ?
Cu33 Cu37 Cu6 112.0(2) . . ?
Cu33 Cu37 Cu7 164.7(2) . . ?
Cu33 Cu37 Cu21 80.1(2) . . ?
Cu33 Cu37 Cu22 47.84(15) . . ?
Cu33 Cu37 Cu25 128.1(2) . 2_666 ?
Cu33 Cu37 Cu31 51.85(16) . . ?
Cu18 Cu38 Cu19 52.16(16) . . ?
S6 Cu38 Cu18 94.2(2) . . ?
S6 Cu38 Cu19 140.7(3) . . ?
S9 Cu38 Cu18 79.7(2) . . ?
S9 Cu38 Cu19 49.0(2) . . ?
S9 Cu38 S6 112.8(3) . . ?
S16 Cu38 Cu18 109.6(2) . . ?
S16 Cu38 Cu19 99.2(3) . . ?
S16 Cu38 S6 112.6(3) . . ?
S16 Cu38 S9 132.6(3) . . ?
Cu2 S1 Cu1 93.5(3) . . ?
Cu3 S1 Cu1 117.9(3) . . ?
Cu3 S1 Cu2 102.9(3) . . ?
C1 S1 Cu1 113.6(7) . . ?
C1 S1 Cu2 111.4(6) . . ?
C1 S1 Cu3 114.7(7) . . ?
Cu2 S2 Cu6 99.9(3) . . ?
Cu2 S2 Cu16 77.1(2) . 2_666 ?
Cu6 S2 Cu16 80.4(2) . 2_666 ?
C11 S2 Cu2 124.7(8) . . ?
C11 S2 Cu6 132.9(7) . . ?
C11 S2 Cu16 120.4(9) . 2_666 ?
Cu14 S3 Cu11 85.7(3) 2_666 2_666 ?
Cu23 S3 Cu11 81.5(2) . 2_666 ?
Cu23 S3 Cu14 83.5(3) . 2_666 ?
C21 S3 Cu11 129.7(6) . 2_666 ?
C21 S3 Cu14 134.1(5) . 2_666 ?
C21 S3 Cu23 124.4(6) . . ?
Cu22 S4 Cu16 98.2(3) . 2_666 ?
Cu23 S4 Cu16 110.5(3) . 2_666 ?
Cu23 S4 Cu22 93.3(3) . . ?
C31 S4 Cu16 123.1(9) . 2_666 ?
C31 S4 Cu22 113.0(9) . . ?
C31 S4 Cu23 113.7(8) . . ?
Cu32 S5 Cu10 78.5(2) . 2_666 ?
Cu32 S5 Cu34 75.8(2) . . ?
Cu34 S5 Cu10 93.0(2) . 2_666 ?
C41 S5 Cu10 136.0(8) . 2_666 ?
C41 S5 Cu32 121.0(7) . . ?
C41 S5 Cu34 128.6(8) . . ?
Cu30 S6 Cu32 83.5(3) . . ?
Cu30 S6 Cu38 100.9(3) . . ?
Cu38 S6 Cu32 123.7(3) . . ?
C51 S6 Cu30 116.5(5) . . ?
C51 S6 Cu32 109.8(6) . . ?
C51 S6 Cu38 117.0(6) . . ?
Cu27 S7 Cu32 99.8(2) . . ?
Cu28 S7 Cu27 89.0(3) . . ?
Cu28 S7 Cu32 113.6(3) . . ?
C61 S7 Cu27 114.7(8) . . ?
C61 S7 Cu28 113.0(7) . . ?
C61 S7 Cu32 121.2(7) . . ?
Cu28 S8 Cu1 79.6(2) . 2_666 ?
Cu28 S8 Cu29 85.1(2) . . ?
Cu29 S8 Cu1 93.5(2) . 2_666 ?
C71 S8 Cu1 128.9(8) . 2_666 ?
C71 S8 Cu28 121.0(7) . . ?
C71 S8 Cu29 131.3(8) . . ?
Cu19 S9 Cu20 88.1(3) . . ?
Cu19 S9 Cu38 77.8(3) . . ?
Cu20 S9 Cu38 88.3(3) . . ?
C81 S9 Cu19 126.3(7) . . ?
C81 S9 Cu20 131.0(7) . . ?
C81 S9 Cu38 128.5(7) . . ?
Cu15 S10 Cu1 102.6(3) . 2_666 ?
Cu15 S10 Cu16 87.9(3) . . ?
Cu16 S10 Cu1 121.7(3) . 2_666 ?
C91 S10 Cu1 115.2(9) . 2_666 ?
C91 S10 Cu15 118.4(9) . . ?
C91 S10 Cu16 108.5(8) . . ?
Cu20 S11 Cu14 106.8(3) . . ?
Cu20 S11 Cu29 106.1(3) . . ?
Cu29 S11 Cu14 105.2(3) . . ?
C101 S11 Cu14 113.5(7) . . ?
C101 S11 Cu20 112.7(7) . . ?
C101 S11 Cu29 112.1(8) . . ?
Cu9 S12 Cu11 88.6(3) . . ?
Cu10 S12 Cu9 101.3(3) . . ?
Cu10 S12 Cu11 124.3(4) . . ?
C111 S12 Cu9 110.0(9) . . ?
C111 S12 Cu10 115.0(7) . . ?
C111 S12 Cu11 112.2(7) . . ?
Cu11 S13 Cu8 122.2(3) . . ?
Cu13 S13 Cu8 85.0(3) . . ?
Cu13 S13 Cu11 99.8(3) . . ?
C121 S13 Cu8 110.6(8) . . ?
C121 S13 Cu11 116.9(8) . . ?
C121 S13 Cu13 117.8(8) . . ?
Cu8 S14 Cu3 79.1(3) . . ?
Cu8 S14 Cu9 74.1(2) . . ?
Cu9 S14 Cu3 91.4(3) . . ?
C131 S14 Cu3 133.3(8) . . ?
C131 S14 Cu8 122.7(8) . . ?
C131 S14 Cu9 132.2(8) . . ?
Cu7 S15 Cu8 99.8(3) . . ?
Cu19 S15 Cu7 90.2(3) . . ?
Cu19 S15 Cu8 110.4(3) . . ?
C141 S15 Cu7 113.4(8) . . ?
C141 S15 Cu8 123.7(8) . . ?
C141 S15 Cu19 113.4(7) . . ?
Cu6 S16 Cu34 103.5(3) . . ?
Cu6 S16 Cu38 123.9(3) . . ?
Cu34 S16 Cu38 89.2(3) . . ?
C151 S16 Cu6 111.6(6) . . ?
C151 S16 Cu34 111.4(8) . . ?
C151 S16 Cu38 113.6(7) . . ?
C2 C1 S1 107.0(15) . . ?
C2 C1 C4 107.9(19) . . ?
C3 C1 S1 108.6(14) . . ?
C3 C1 C2 109.4(18) . . ?
C3 C1 C4 113(2) . . ?
C4 C1 S1 111.2(15) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C5 C2 C1 110(2) . . ?
C5 C2 H2A 109.8 . . ?
C5 C2 H2B 109.8 . . ?
C1 C3 H3A 109.9 . . ?
C1 C3 H3B 109.9 . . ?
C1 C3 C6 109.1(19) . . ?
H3A C3 H3B 108.3 . . ?
C6 C3 H3A 109.9 . . ?
C6 C3 H3B 109.9 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C7 C4 C1 111(2) . . ?
C7 C4 H4A 109.5 . . ?
C7 C4 H4B 109.5 . . ?
C2 C5 H5 112.2 . . ?
C2 C5 C8 108(2) . . ?
C2 C5 C10 111(2) . . ?
C8 C5 H5 112.2 . . ?
C10 C5 H5 112.2 . . ?
C10 C5 C8 101(3) . . ?
C3 C6 H6 109.4 . . ?
C8 C6 C3 110(3) . . ?
C8 C6 H6 109.4 . . ?
C8 C6 C9 112(3) . . ?
C9 C6 C3 107(3) . . ?
C9 C6 H6 109.4 . . ?
C4 C7 H7 108.7 . . ?
C4 C7 C9 111(3) . . ?
C4 C7 C10 110(3) . . ?
C9 C7 H7 108.7 . . ?
C10 C7 H7 108.7 . . ?
C10 C7 C9 109(3) . . ?
C5 C8 H8A 108.9 . . ?
C5 C8 H8B 108.9 . . ?
C6 C8 C5 113(3) . . ?
C6 C8 H8A 108.9 . . ?
C6 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C6 C9 C7 108(3) . . ?
C6 C9 H9A 110.1 . . ?
C6 C9 H9B 110.1 . . ?
C7 C9 H9A 110.1 . . ?
C7 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
C5 C10 H10A 109.7 . . ?
C5 C10 H10B 109.7 . . ?
C7 C10 C5 110(3) . . ?
C7 C10 H10A 109.7 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 S2 110.6(17) . . ?
C12 C11 C13 107(3) . . ?
C12 C11 C14 113(2) . . ?
C13 C11 S2 107.8(17) . . ?
C13 C11 C14 111(2) . . ?
C14 C11 S2 108.0(16) . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C11 C12 C15 114(3) . . ?
H12A C12 H12B 107.6 . . ?
C15 C12 H12A 108.7 . . ?
C15 C12 H12B 108.7 . . ?
C11 C13 H13A 107.8 . . ?
C11 C13 H13B 107.8 . . ?
H13A C13 H13B 107.1 . . ?
C16 C13 C11 118(3) . . ?
C16 C13 H13A 107.8 . . ?
C16 C13 H13B 107.8 . . ?
C11 C14 H14A 109.6 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C17 C14 C11 110(2) . . ?
C17 C14 H14A 109.6 . . ?
C17 C14 H14B 109.6 . . ?
C12 C15 H15 114.6 . . ?
C18 C15 C12 99(4) . . ?
C18 C15 H15 114.6 . . ?
C20 C15 C12 105(3) . . ?
C20 C15 H15 114.6 . . ?
C20 C15 C18 107(4) . . ?
C13 C16 H16 115.5 . . ?
C13 C16 C18 103(4) . . ?
C13 C16 C19 108(3) . . ?
C18 C16 H16 115.5 . . ?
C18 C16 C19 97(3) . . ?
C19 C16 H16 115.5 . . ?
C14 C17 H17 110.6 . . ?
C14 C17 C20 111(3) . . ?
C19 C17 C14 109(3) . . ?
C19 C17 H17 110.6 . . ?
C19 C17 C20 105(3) . . ?
C20 C17 H17 110.6 . . ?
C15 C18 C16 116(3) . . ?
C15 C18 H18A 108.4 . . ?
C15 C18 H18B 108.4 . . ?
C16 C18 H18A 108.4 . . ?
C16 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C16 C19 H19A 108.1 . . ?
C16 C19 H19B 108.1 . . ?
C17 C19 C16 117(3) . . ?
C17 C19 H19A 108.1 . . ?
C17 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C15 C20 H20A 108.5 . . ?
C15 C20 H20B 108.5 . . ?
C17 C20 C15 115(4) . . ?
C17 C20 H20A 108.5 . . ?
C17 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 S3 107.0(8) . . ?
C23 C21 S3 109.9(9) . . ?
C23 C21 C22 110.5 . . ?
C23 C21 C24 112.5 . . ?
C24 C21 S3 109.9(9) . . ?
C24 C21 C22 106.8 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C25 C22 C21 108.0 . . ?
C25 C22 H22A 110.1 . . ?
C25 C22 H22B 110.1 . . ?
C21 C23 H23A 110.2 . . ?
C21 C23 H23B 110.2 . . ?
C21 C23 C26 107.4 . . ?
H23A C23 H23B 108.5 . . ?
C26 C23 H23A 110.2 . . ?
C26 C23 H23B 110.2 . . ?
C21 C24 H24A 109.4 . . ?
C21 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C27 C24 C21 111.0 . . ?
C27 C24 H24A 109.4 . . ?
C27 C24 H24B 109.4 . . ?
C22 C25 H25 108.9 . . ?
C22 C25 C28 110.5 . . ?
C22 C25 C30 106.6 . . ?
C28 C25 H25 108.9 . . ?
C28 C25 C30 113.0 . . ?
C30 C25 H25 108.9 . . ?
C23 C26 H26 107.0 . . ?
C23 C26 C28 108.5 . . ?
C23 C26 C29 112.5 . . ?
C28 C26 H26 107.0 . . ?
C28 C26 C29 114.6 . . ?
C29 C26 H26 107.0 . . ?
C24 C27 H27 108.6 . . ?
C24 C27 C29 107.0 . . ?
C29 C27 H27 108.6 . . ?
C30 C27 C24 107.3 . . ?
C30 C27 H27 108.6 . . ?
C30 C27 C29 116.6 . . ?
C25 C28 H28A 110.6 . . ?
C25 C28 H28B 110.6 . . ?
C26 C28 C25 105.8 . . ?
C26 C28 H28A 110.6 . . ?
C26 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C26 C29 C27 105.5 . . ?
C26 C29 H29A 110.7 . . ?
C26 C29 H29B 110.7 . . ?
C27 C29 H29A 110.7 . . ?
C27 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C25 C30 H30A 110.6 . . ?
C25 C30 H30B 110.6 . . ?
C27 C30 C25 105.6 . . ?
C27 C30 H30A 110.6 . . ?
C27 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C32 C31 S4 111.0(18) . . ?
C32 C31 C33 110(3) . . ?
C32 C31 C34 109(2) . . ?
C33 C31 S4 109.5(17) . . ?
C34 C31 S4 102.6(19) . . ?
C34 C31 C33 115(2) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C35 111(3) . . ?
H32A C32 H32B 108.0 . . ?
C35 C32 H32A 109.4 . . ?
C35 C32 H32B 109.4 . . ?
C31 C33 H33A 110.3 . . ?
C31 C33 H33B 110.3 . . ?
C31 C33 C36 107(3) . . ?
H33A C33 H33B 108.6 . . ?
C36 C33 H33A 110.3 . . ?
C36 C33 H33B 110.3 . . ?
C31 C34 H34A 109.8 . . ?
C31 C34 H34B 109.8 . . ?
C31 C34 C37 109(2) . . ?
H34A C34 H34B 108.2 . . ?
C37 C34 H34A 109.8 . . ?
C37 C34 H34B 109.8 . . ?
C32 C35 H35 109.9 . . ?
C38 C35 C32 118(4) . . ?
C38 C35 H35 109.9 . . ?
C38 C35 C40 103(4) . . ?
C40 C35 C32 105(3) . . ?
C40 C35 H35 109.9 . . ?
C33 C36 H36 110.1 . . ?
C38 C36 C33 107(3) . . ?
C38 C36 H36 110.1 . . ?
C38 C36 C39 108(3) . . ?
C39 C36 C33 111(2) . . ?
C39 C36 H36 110.1 . . ?
C34 C37 H37 112.1 . . ?
C39 C37 C34 106(2) . . ?
C39 C37 H37 112.1 . . ?
C40 C37 C34 110(2) . . ?
C40 C37 H37 112.1 . . ?
C40 C37 C39 104(3) . . ?
C35 C38 C36 108(3) . . ?
C35 C38 H38A 110.2 . . ?
C35 C38 H38B 110.2 . . ?
C36 C38 H38A 110.2 . . ?
C36 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C37 C39 C36 111(2) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C35 C40 C37 115(3) . . ?
C35 C40 H40A 108.5 . . ?
C35 C40 H40B 108.5 . . ?
C37 C40 H40A 108.5 . . ?
C37 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 S5 108.7(16) . . ?
C42 C41 C43 120(3) . . ?
C42 C41 C44 103(3) . . ?
C43 C41 S5 110.9(17) . . ?
C43 C41 C44 109(2) . . ?
C44 C41 S5 104.3(15) . . ?
C41 C42 H42A 110.6 . . ?
C41 C42 H42B 110.6 . . ?
C41 C42 C45 106(2) . . ?
H42A C42 H42B 108.8 . . ?
C45 C42 H42A 110.6 . . ?
C45 C42 H42B 110.6 . . ?
C41 C43 H43A 109.1 . . ?
C41 C43 H43B 109.1 . . ?
C41 C43 C46 112(2) . . ?
H43A C43 H43B 107.8 . . ?
C46 C43 H43A 109.1 . . ?
C46 C43 H43B 109.1 . . ?
C41 C44 H44A 110.8 . . ?
C41 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
C47 C44 C41 105(2) . . ?
C47 C44 H44A 110.8 . . ?
C47 C44 H44B 110.8 . . ?
C42 C45 H45 106.7 . . ?
C42 C45 C48 93(3) . . ?
C48 C45 H45 106.7 . . ?
C50 C45 C42 114(4) . . ?
C50 C45 H45 106.7 . . ?
C50 C45 C48 128(4) . . ?
C43 C46 H46 112.4 . . ?
C48 C46 C43 100(2) . . ?
C48 C46 H46 112.4 . . ?
C48 C46 C49 115(3) . . ?
C49 C46 C43 104(2) . . ?
C49 C46 H46 112.4 . . ?
C44 C47 H47 110.7 . . ?
C49 C47 C44 103(2) . . ?
C49 C47 H47 110.7 . . ?
C50 C47 C44 108(3) . . ?
C50 C47 H47 110.7 . . ?
C50 C47 C49 114(3) . . ?
C45 C48 H48A 111.2 . . ?
C45 C48 H48B 111.2 . . ?
C46 C48 C45 103(2) . . ?
C46 C48 H48A 111.2 . . ?
C46 C48 H48B 111.2 . . ?
H48A C48 H48B 109.1 . . ?
C46 C49 H49A 108.1 . . ?
C46 C49 H49B 108.1 . . ?
C47 C49 C46 117(2) . . ?
C47 C49 H49A 108.1 . . ?
C47 C49 H49B 108.1 . . ?
H49A C49 H49B 107.3 . . ?
C45 C50 C47 112(4) . . ?
C45 C50 H50A 109.3 . . ?
C45 C50 H50B 109.3 . . ?
C47 C50 H50A 109.3 . . ?
C47 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 S6 110.3(8) . . ?
C53 C51 S6 109.9(8) . . ?
C53 C51 C52 110.8 . . ?
C53 C51 C54 113.2 . . ?
C54 C51 S6 105.4(7) . . ?
C54 C51 C52 107.1 . . ?
C51 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C55 C52 C51 108.2 . . ?
C55 C52 H52A 110.1 . . ?
C55 C52 H52B 110.1 . . ?
C51 C53 H53A 110.3 . . ?
C51 C53 H53B 110.3 . . ?
C51 C53 C56 107.2 . . ?
H53A C53 H53B 108.5 . . ?
C56 C53 H53A 110.3 . . ?
C56 C53 H53B 110.3 . . ?
C51 C54 H54A 109.6 . . ?
C51 C54 H54B 109.6 . . ?
H54A C54 H54B 108.2 . . ?
C57 C54 C51 110.1 . . ?
C57 C54 H54A 109.6 . . ?
C57 C54 H54B 109.6 . . ?
C52 C55 H55 109.5 . . ?
C52 C55 C58 110.1 . . ?
C52 C55 C60 105.2 . . ?
C58 C55 H55 109.5 . . ?
C58 C55 C60 113.0 . . ?
C60 C55 H55 109.5 . . ?
C53 C56 H56 107.7 . . ?
C53 C56 C59 110.6 . . ?
C58 C56 C53 108.7 . . ?
C58 C56 H56 107.7 . . ?
C58 C56 C59 114.2 . . ?
C59 C56 H56 107.7 . . ?
C54 C57 H57 108.7 . . ?
C54 C57 C59 107.0 . . ?
C59 C57 H57 108.7 . . ?
C60 C57 C54 107.7 . . ?
C60 C57 H57 108.7 . . ?
C60 C57 C59 115.9 . . ?
C55 C58 H58A 110.2 . . ?
C55 C58 H58B 110.2 . . ?
C56 C58 C55 107.5 . . ?
C56 C58 H58A 110.2 . . ?
C56 C58 H58B 110.2 . . ?
H58A C58 H58B 108.5 . . ?
C56 C59 C57 106.7 . . ?
C56 C59 H59A 110.4 . . ?
C56 C59 H59B 110.4 . . ?
C57 C59 H59A 110.4 . . ?
C57 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
C55 C60 H60A 110.4 . . ?
C55 C60 H60B 110.4 . . ?
C57 C60 C55 106.6 . . ?
C57 C60 H60A 110.4 . . ?
C57 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C62 C61 S7 109.5(15) . . ?
C62 C61 C63 107(2) . . ?
C62 C61 C64 114.0(18) . . ?
C63 C61 S7 108.9(13) . . ?
C63 C61 C64 111.4(18) . . ?
C64 C61 S7 106.0(17) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 C65 111(2) . . ?
H62A C62 H62B 108.0 . . ?
C65 C62 H62A 109.5 . . ?
C65 C62 H62B 109.5 . . ?
C61 C63 H63A 110.3 . . ?
C61 C63 H63B 110.3 . . ?
H63A C63 H63B 108.6 . . ?
C66 C63 C61 107(2) . . ?
C66 C63 H63A 110.3 . . ?
C66 C63 H63B 110.3 . . ?
C61 C64 H64A 109.3 . . ?
C61 C64 H64B 109.3 . . ?
C61 C64 C67 112(2) . . ?
H64A C64 H64B 108.0 . . ?
C67 C64 H64A 109.3 . . ?
C67 C64 H64B 109.3 . . ?
C62 C65 H65 109.5 . . ?
C62 C65 C70 111(3) . . ?
C68 C65 C62 107(3) . . ?
C68 C65 H65 109.5 . . ?
C68 C65 C70 111(3) . . ?
C70 C65 H65 109.5 . . ?
C63 C66 H66 107.9 . . ?
C63 C66 C68 111(3) . . ?
C63 C66 C69 116(3) . . ?
C68 C66 H66 107.9 . . ?
C69 C66 H66 107.9 . . ?
C69 C66 C68 106(2) . . ?
C64 C67 H67 113.1 . . ?
C64 C67 C69 107(2) . . ?
C64 C67 C70 106(2) . . ?
C69 C67 H67 113.1 . . ?
C69 C67 C70 103(2) . . ?
C70 C67 H67 113.1 . . ?
C65 C68 C66 109(3) . . ?
C65 C68 H68A 109.8 . . ?
C65 C68 H68B 109.8 . . ?
C66 C68 H68A 109.8 . . ?
C66 C68 H68B 109.8 . . ?
H68A C68 H68B 108.3 . . ?
C66 C69 C67 109(2) . . ?
C66 C69 H69A 109.8 . . ?
C66 C69 H69B 109.8 . . ?
C67 C69 H69A 109.8 . . ?
C67 C69 H69B 109.8 . . ?
H69A C69 H69B 108.2 . . ?
C65 C70 C67 111(3) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 S8 106.6(15) . . ?
C73 C71 S8 109.5(16) . . ?
C73 C71 C72 109.5(18) . . ?
C73 C71 C74 113(2) . . ?
C74 C71 S8 107.5(14) . . ?
C74 C71 C72 111(2) . . ?
C71 C72 H72A 111.1 . . ?
C71 C72 H72B 111.1 . . ?
C71 C72 C75 104(2) . . ?
H72A C72 H72B 109.0 . . ?
C75 C72 H72A 111.1 . . ?
C75 C72 H72B 111.1 . . ?
C71 C73 H73A 109.4 . . ?
C71 C73 H73B 109.4 . . ?
C71 C73 C76 111(3) . . ?
H73A C73 H73B 108.0 . . ?
C76 C73 H73A 109.4 . . ?
C76 C73 H73B 109.4 . . ?
C71 C74 H74A 109.7 . . ?
C71 C74 H74B 109.7 . . ?
C71 C74 C77 110(2) . . ?
H74A C74 H74B 108.2 . . ?
C77 C74 H74A 109.7 . . ?
C77 C74 H74B 109.7 . . ?
C72 C75 H75 108.0 . . ?
C78 C75 C72 112(2) . . ?
C78 C75 H75 108.0 . . ?
C78 C75 C80 111(3) . . ?
C80 C75 C72 110(2) . . ?
C80 C75 H75 108.0 . . ?
C73 C76 H76 107.8 . . ?
C73 C76 C78 104(3) . . ?
C78 C76 H76 107.8 . . ?
C79 C76 C73 112(4) . . ?
C79 C76 H76 107.8 . . ?
C79 C76 C78 116(4) . . ?
C74 C77 H77 111.7 . . ?
C74 C77 C79 102(3) . . ?
C74 C77 C80 113(4) . . ?
C79 C77 H77 111.7 . . ?
C80 C77 H77 111.7 . . ?
C80 C77 C79 106(3) . . ?
C75 C78 C76 112(2) . . ?
C75 C78 H78A 109.2 . . ?
C75 C78 H78B 109.2 . . ?
C76 C78 H78A 109.2 . . ?
C76 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C76 C79 C77 104(4) . . ?
C76 C79 H79A 111.0 . . ?
C76 C79 H79B 111.0 . . ?
C77 C79 H79A 111.0 . . ?
C77 C79 H79B 111.0 . . ?
H79A C79 H79B 109.0 . . ?
C75 C80 H80A 109.8 . . ?
C75 C80 H80B 109.8 . . ?
C77 C80 C75 109(2) . . ?
C77 C80 H80A 109.8 . . ?
C77 C80 H80B 109.8 . . ?
H80A C80 H80B 108.2 . . ?
C82 C81 S9 111.1(10) . . ?
C83 C81 S9 107.6(10) . . ?
C83 C81 C82 110.5 . . ?
C83 C81 C84 112.5 . . ?
C84 C81 S9 108.4(10) . . ?
C84 C81 C82 106.8 . . ?
C81 C82 H82A 110.1 . . ?
C81 C82 H82B 110.1 . . ?
H82A C82 H82B 108.4 . . ?
C85 C82 C81 108.0 . . ?
C85 C82 H82A 110.1 . . ?
C85 C82 H82B 110.1 . . ?
C81 C83 H83A 110.2 . . ?
C81 C83 H83B 110.2 . . ?
C81 C83 C86 107.5 . . ?
H83A C83 H83B 108.5 . . ?
C86 C83 H83A 110.2 . . ?
C86 C83 H83B 110.2 . . ?
C81 C84 H84A 109.4 . . ?
C81 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C87 C84 C81 111.1 . . ?
C87 C84 H84A 109.4 . . ?
C87 C84 H84B 109.4 . . ?
C82 C85 H85 108.9 . . ?
C82 C85 C88 110.4 . . ?
C82 C85 C90 106.5 . . ?
C88 C85 H85 108.9 . . ?
C88 C85 C90 113.0 . . ?
C90 C85 H85 108.9 . . ?
C83 C86 H86 107.0 . . ?
C83 C86 C88 108.4 . . ?
C83 C86 C89 112.5 . . ?
C88 C86 H86 107.0 . . ?
C88 C86 C89 114.6 . . ?
C89 C86 H86 107.0 . . ?
C84 C87 H87 108.6 . . ?
C84 C87 C89 107.0 . . ?
C89 C87 H87 108.6 . . ?
C90 C87 C84 107.2 . . ?
C90 C87 H87 108.6 . . ?
C90 C87 C89 116.7 . . ?
C85 C88 H88A 110.5 . . ?
C85 C88 H88B 110.5 . . ?
C86 C88 C85 105.9 . . ?
C86 C88 H88A 110.5 . . ?
C86 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?
C86 C89 C87 105.4 . . ?
C86 C89 H89A 110.7 . . ?
C86 C89 H89B 110.7 . . ?
C87 C89 H89A 110.7 . . ?
C87 C89 H89B 110.7 . . ?
H89A C89 H89B 108.8 . . ?
C85 C90 H90A 110.6 . . ?
C85 C90 H90B 110.6 . . ?
C87 C90 C85 105.7 . . ?
C87 C90 H90A 110.6 . . ?
C87 C90 H90B 110.6 . . ?
H90A C90 H90B 108.7 . . ?
C92 C91 S10 110.9(15) . . ?
C92 C91 C93 113(2) . . ?
C92 C91 C94 105(2) . . ?
C93 C91 S10 114.8(15) . . ?
C94 C91 S10 103.0(18) . . ?
C94 C91 C93 109(2) . . ?
C91 C92 H92A 109.3 . . ?
C91 C92 H92B 109.3 . . ?
H92A C92 H92B 108.0 . . ?
C95 C92 C91 111(2) . . ?
C95 C92 H92A 109.3 . . ?
C95 C92 H92B 109.3 . . ?
C91 C93 H93A 109.9 . . ?
C91 C93 H93B 109.9 . . ?
C91 C93 C96 109(2) . . ?
H93A C93 H93B 108.3 . . ?
C96 C93 H93A 109.9 . . ?
C96 C93 H93B 109.9 . . ?
C91 C94 H94A 109.4 . . ?
C91 C94 H94B 109.4 . . ?
C91 C94 C97 111(2) . . ?
H94A C94 H94B 108.0 . . ?
C97 C94 H94A 109.4 . . ?
C97 C94 H94B 109.4 . . ?
C92 C95 H95 109.2 . . ?
C92 C95 C98 117(3) . . ?
C92 C95 C100 108(3) . . ?
C98 C95 H95 109.2 . . ?
C100 C95 H95 109.2 . . ?
C100 C95 C98 104(3) . . ?
C93 C96 H96 111.2 . . ?
C98 C96 C93 114(3) . . ?
C98 C96 H96 111.2 . . ?
C99 C96 C93 107(3) . . ?
C99 C96 H96 111.2 . . ?
C99 C96 C98 101(3) . . ?
C94 C97 H97 110.8 . . ?
C94 C97 C100 103(3) . . ?
C99 C97 C94 110(3) . . ?
C99 C97 H97 110.8 . . ?
C99 C97 C100 112(4) . . ?
C100 C97 H97 110.8 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C96 C98 C95 111(2) . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 108.1 . . ?
C96 C99 H99A 108.7 . . ?
C96 C99 H99B 108.7 . . ?
C97 C99 C96 114(3) . . ?
C97 C99 H99A 108.7 . . ?
C97 C99 H99B 108.7 . . ?
H99A C99 H99B 107.6 . . ?
C95 C100 C97 109(3) . . ?
C95 C100 H10C 109.9 . . ?
C95 C100 H10D 109.9 . . ?
C97 C100 H10C 109.9 . . ?
C97 C100 H10D 109.9 . . ?
H10C C100 H10D 108.3 . . ?
C102 C101 S11 109.6(16) . . ?
C102 C101 C103 110(2) . . ?
C103 C101 S11 108.9(13) . . ?
C104 C101 S11 112.4(15) . . ?
C104 C101 C102 111.0(19) . . ?
C104 C101 C103 105(2) . . ?
C101 C102 H10E 109.7 . . ?
C101 C102 H10F 109.7 . . ?
C101 C102 C105 110(2) . . ?
H10E C102 H10F 108.2 . . ?
C105 C102 H10E 109.7 . . ?
C105 C102 H10F 109.7 . . ?
C101 C103 H10G 110.3 . . ?
C101 C103 H10H 110.3 . . ?
H10G C103 H10H 108.6 . . ?
C106 C103 C101 106.9(19) . . ?
C106 C103 H10G 110.3 . . ?
C106 C103 H10H 110.3 . . ?
C101 C104 H10I 109.6 . . ?
C101 C104 H10J 109.6 . . ?
C101 C104 C107 110(2) . . ?
H10I C104 H10J 108.1 . . ?
C107 C104 H10I 109.6 . . ?
C107 C104 H10J 109.6 . . ?
C102 C105 H105 106.6 . . ?
C108 C105 C102 105(3) . . ?
C108 C105 H105 106.6 . . ?
C110 C105 C102 107(3) . . ?
C110 C105 H105 106.6 . . ?
C110 C105 C108 124(4) . . ?
C103 C106 H106 109.4 . . ?
C108 C106 C103 107(3) . . ?
C108 C106 H106 109.4 . . ?
C109 C106 C103 106(3) . . ?
C109 C106 H106 109.4 . . ?
C109 C106 C108 115(3) . . ?
C104 C107 H107 109.9 . . ?
C104 C107 C109 102(2) . . ?
C109 C107 H107 109.9 . . ?
C110 C107 C104 108(2) . . ?
C110 C107 H107 109.9 . . ?
C110 C107 C109 116(3) . . ?
C105 C108 C106 108(4) . . ?
C105 C108 H10K 110.1 . . ?
C105 C108 H10L 110.1 . . ?
C106 C108 H10K 110.1 . . ?
C106 C108 H10L 110.1 . . ?
H10K C108 H10L 108.4 . . ?
C106 C109 C107 110(3) . . ?
C106 C109 H10M 109.7 . . ?
C106 C109 H10N 109.7 . . ?
C107 C109 H10M 109.7 . . ?
C107 C109 H10N 109.7 . . ?
H10M C109 H10N 108.2 . . ?
C105 C110 C107 105(3) . . ?
C105 C110 H11A 110.7 . . ?
C105 C110 H11B 110.7 . . ?
C107 C110 H11A 110.7 . . ?
C107 C110 H11B 110.7 . . ?
H11A C110 H11B 108.8 . . ?
C112 C111 S12 110.8(16) . . ?
C112 C111 C114 110.2(16) . . ?
C113 C111 S12 107.4(15) . . ?
C113 C111 C112 107.8(19) . . ?
C113 C111 C114 110(2) . . ?
C114 C111 S12 110.2(16) . . ?
C111 C112 H11C 109.5 . . ?
C111 C112 H11D 109.5 . . ?
H11C C112 H11D 108.1 . . ?
C115 C112 C111 111(2) . . ?
C115 C112 H11C 109.5 . . ?
C115 C112 H11D 109.5 . . ?
C111 C113 H11E 110.2 . . ?
C111 C113 H11F 110.2 . . ?
C111 C113 C116 107(2) . . ?
H11E C113 H11F 108.5 . . ?
C116 C113 H11E 110.2 . . ?
C116 C113 H11F 110.2 . . ?
C111 C114 H11G 110.9 . . ?
C111 C114 H11H 110.9 . . ?
H11G C114 H11H 108.9 . . ?
C117 C114 C111 104(2) . . ?
C117 C114 H11G 110.9 . . ?
C117 C114 H11H 110.9 . . ?
C112 C115 H115 109.4 . . ?
C112 C115 C118 110(2) . . ?
C112 C115 C120 107(2) . . ?
C118 C115 H115 109.4 . . ?
C118 C115 C120 112(3) . . ?
C120 C115 H115 109.4 . . ?
C113 C116 H116 109.1 . . ?
C113 C116 C119 110(2) . . ?
C118 C116 C113 107(3) . . ?
C118 C116 H116 109.1 . . ?
C118 C116 C119 113(3) . . ?
C119 C116 H116 109.1 . . ?
C114 C117 H117 105.1 . . ?
C114 C117 C119 113(2) . . ?
C114 C117 C120 114(2) . . ?
C119 C117 H117 105.1 . . ?
C119 C117 C120 114(2) . . ?
C120 C117 H117 105.1 . . ?
C115 C118 H11I 109.7 . . ?
C115 C118 H11J 109.7 . . ?
C116 C118 C115 110(2) . . ?
C116 C118 H11I 109.7 . . ?
C116 C118 H11J 109.7 . . ?
H11I C118 H11J 108.2 . . ?
C116 C119 H11K 110.9 . . ?
C116 C119 H11L 110.9 . . ?
C117 C119 C116 104(3) . . ?
C117 C119 H11K 110.9 . . ?
C117 C119 H11L 110.9 . . ?
H11K C119 H11L 108.9 . . ?
C115 C120 H12C 110.6 . . ?
C115 C120 H12D 110.6 . . ?
C117 C120 C115 106(2) . . ?
C117 C120 H12C 110.6 . . ?
C117 C120 H12D 110.6 . . ?
H12C C120 H12D 108.7 . . ?
C122 C121 S13 107.1(18) . . ?
C122 C121 C123 113(3) . . ?
C122 C121 C124 108(2) . . ?
C123 C121 S13 110.4(15) . . ?
C123 C121 C124 112(2) . . ?
C124 C121 S13 106.6(17) . . ?
C121 C122 H12E 110.0 . . ?
C121 C122 H12F 110.0 . . ?
C121 C122 C125 109(3) . . ?
H12E C122 H12F 108.3 . . ?
C125 C122 H12E 110.0 . . ?
C125 C122 H12F 110.0 . . ?
C121 C123 H12G 110.5 . . ?
C121 C123 H12H 110.5 . . ?
H12G C123 H12H 108.6 . . ?
C126 C123 C121 106(2) . . ?
C126 C123 H12G 110.5 . . ?
C126 C123 H12H 110.5 . . ?
C121 C124 H12I 111.2 . . ?
C121 C124 H12J 111.2 . . ?
C121 C124 C127 103(3) . . ?
H12I C124 H12J 109.1 . . ?
C127 C124 H12I 111.2 . . ?
C127 C124 H12J 111.2 . . ?
C122 C125 H125 111.6 . . ?
C128 C125 C122 107(3) . . ?
C128 C125 H125 111.6 . . ?
C128 C125 C130 108(4) . . ?
C130 C125 C122 107(4) . . ?
C130 C125 H125 111.6 . . ?
C123 C126 H126 109.9 . . ?
C128 C126 C123 107(3) . . ?
C128 C126 H126 109.9 . . ?
C129 C126 C123 115(4) . . ?
C129 C126 H126 109.9 . . ?
C129 C126 C128 105(3) . . ?
C124 C127 H127 105.5 . . ?
C129 C127 C124 104(3) . . ?
C129 C127 H127 105.5 . . ?
C130 C127 C124 116(4) . . ?
C130 C127 H127 105.5 . . ?
C130 C127 C129 120(4) . . ?
C125 C128 C126 117(4) . . ?
C125 C128 H12K 108.1 . . ?
C125 C128 H12L 108.1 . . ?
C126 C128 H12K 108.1 . . ?
C126 C128 H12L 108.1 . . ?
H12K C128 H12L 107.3 . . ?
C126 C129 C127 106(3) . . ?
C126 C129 H12M 110.6 . . ?
C126 C129 H12N 110.6 . . ?
C127 C129 H12M 110.6 . . ?
C127 C129 H12N 110.6 . . ?
H12M C129 H12N 108.7 . . ?
C125 C130 H13C 110.2 . . ?
C125 C130 H13D 110.2 . . ?
C127 C130 C125 108(4) . . ?
C127 C130 H13C 110.2 . . ?
C127 C130 H13D 110.2 . . ?
H13C C130 H13D 108.5 . . ?
C132 C131 S14 110.3(13) . . ?
C133 C131 S14 110.1(13) . . ?
C133 C131 C132 110.5 . . ?
C133 C131 C134 112.5 . . ?
C134 C131 S14 106.5(11) . . ?
C134 C131 C132 106.8 . . ?
C131 C132 H13E 110.1 . . ?
C131 C132 H13F 110.1 . . ?
H13E C132 H13F 108.4 . . ?
C135 C132 C131 108.0 . . ?
C135 C132 H13E 110.1 . . ?
C135 C132 H13F 110.1 . . ?
C131 C133 H13G 110.2 . . ?
C131 C133 H13H 110.2 . . ?
C131 C133 C136 107.4 . . ?
H13G C133 H13H 108.5 . . ?
C136 C133 H13G 110.2 . . ?
C136 C133 H13H 110.2 . . ?
C131 C134 H13I 109.4 . . ?
C131 C134 H13J 109.4 . . ?
H13I C134 H13J 108.0 . . ?
C137 C134 C131 111.0 . . ?
C137 C134 H13I 109.4 . . ?
C137 C134 H13J 109.4 . . ?
C132 C135 H135 108.9 . . ?
C132 C135 C138 110.5 . . ?
C132 C135 C140 106.6 . . ?
C138 C135 H135 108.9 . . ?
C138 C135 C140 113.0 . . ?
C140 C135 H135 108.9 . . ?
C133 C136 H136 106.9 . . ?
C133 C136 C138 108.4 . . ?
C133 C136 C139 112.5 . . ?
C138 C136 H136 106.9 . . ?
C138 C136 C139 114.7 . . ?
C139 C136 H136 106.9 . . ?
C134 C137 H137 108.6 . . ?
C134 C137 C139 107.0 . . ?
C139 C137 H137 108.6 . . ?
C140 C137 C134 107.2 . . ?
C140 C137 H137 108.6 . . ?
C140 C137 C139 116.6 . . ?
C135 C138 H13K 110.6 . . ?
C135 C138 H13L 110.6 . . ?
C136 C138 C135 105.9 . . ?
C136 C138 H13K 110.6 . . ?
C136 C138 H13L 110.6 . . ?
H13K C138 H13L 108.7 . . ?
C136 C139 C137 105.4 . . ?
C136 C139 H13M 110.7 . . ?
C136 C139 H13N 110.7 . . ?
C137 C139 H13M 110.7 . . ?
C137 C139 H13N 110.7 . . ?
H13M C139 H13N 108.8 . . ?
C135 C140 H14C 110.6 . . ?
C135 C140 H14D 110.6 . . ?
C137 C140 C135 105.7 . . ?
C137 C140 H14C 110.6 . . ?
C137 C140 H14D 110.6 . . ?
H14C C140 H14D 108.7 . . ?
C142 C141 S15 110.3(16) . . ?
C142 C141 C143 111.9(19) . . ?
C143 C141 S15 104.6(16) . . ?
C144 C141 S15 112.4(15) . . ?
C144 C141 C142 109(2) . . ?
C144 C141 C143 109(2) . . ?
C141 C142 H14E 109.8 . . ?
C141 C142 H14F 109.8 . . ?
C141 C142 C145 109(2) . . ?
H14E C142 H14F 108.2 . . ?
C145 C142 H14E 109.8 . . ?
C145 C142 H14F 109.8 . . ?
C141 C143 H14G 109.1 . . ?
C141 C143 H14H 109.1 . . ?
H14G C143 H14H 107.8 . . ?
C146 C143 C141 113(3) . . ?
C146 C143 H14G 109.1 . . ?
C146 C143 H14H 109.1 . . ?
C141 C144 H14I 110.4 . . ?
C141 C144 H14J 110.4 . . ?
C141 C144 C147 107(2) . . ?
H14I C144 H14J 108.6 . . ?
C147 C144 H14I 110.4 . . ?
C147 C144 H14J 110.4 . . ?
C142 C145 H145 111.4 . . ?
C142 C145 C148 109(3) . . ?
C148 C145 H145 111.4 . . ?
C150 C145 C142 104(3) . . ?
C150 C145 H145 111.4 . . ?
C150 C145 C148 110(4) . . ?
C143 C146 H146 111.2 . . ?
C143 C146 C148 111(3) . . ?
C143 C146 C149 108(2) . . ?
C148 C146 H146 111.2 . . ?
C148 C146 C149 103(4) . . ?
C149 C146 H146 111.2 . . ?
C144 C147 H147 109.5 . . ?
C144 C147 C149 111(2) . . ?
C149 C147 H147 109.5 . . ?
C150 C147 C144 107(3) . . ?
C150 C147 H147 109.5 . . ?
C150 C147 C149 110(4) . . ?
C145 C148 H14K 109.1 . . ?
C145 C148 H14L 109.1 . . ?
C146 C148 C145 113(3) . . ?
C146 C148 H14K 109.1 . . ?
C146 C148 H14L 109.1 . . ?
H14K C148 H14L 107.8 . . ?
C146 C149 H14M 110.0 . . ?
C146 C149 H14N 110.0 . . ?
C147 C149 C146 108(3) . . ?
C147 C149 H14M 110.0 . . ?
C147 C149 H14N 110.0 . . ?
H14M C149 H14N 108.4 . . ?
C145 C150 C147 117(4) . . ?
C145 C150 H15A 108.1 . . ?
C145 C150 H15B 108.1 . . ?
C147 C150 H15A 108.1 . . ?
C147 C150 H15B 108.1 . . ?
H15A C150 H15B 107.3 . . ?
C152 C151 S16 108.1(14) . . ?
C153 C151 S16 112.0(15) . . ?
C153 C151 C152 111.3(17) . . ?
C153 C151 C154 109.5(17) . . ?
C154 C151 S16 109.6(14) . . ?
C154 C151 C152 106.2(19) . . ?
C151 C152 H15C 109.7 . . ?
C151 C152 H15D 109.7 . . ?
H15C C152 H15D 108.2 . . ?
C155 C152 C151 110.0(18) . . ?
C155 C152 H15C 109.7 . . ?
C155 C152 H15D 109.7 . . ?
C151 C153 H15E 109.8 . . ?
C151 C153 H15F 109.8 . . ?
C151 C153 C156 109.5(18) . . ?
H15E C153 H15F 108.2 . . ?
C156 C153 H15E 109.8 . . ?
C156 C153 H15F 109.8 . . ?
C151 C154 H15G 109.6 . . ?
C151 C154 H15H 109.6 . . ?
H15G C154 H15H 108.1 . . ?
C157 C154 C151 110(2) . . ?
C157 C154 H15G 109.6 . . ?
C157 C154 H15H 109.6 . . ?
C152 C155 H155 109.0 . . ?
C152 C155 C158 114(2) . . ?
C152 C155 C160 105(2) . . ?
C158 C155 H155 109.0 . . ?
C158 C155 C160 111(2) . . ?
C160 C155 H155 109.0 . . ?
C153 C156 H156 107.2 . . ?
C153 C156 C158 113(2) . . ?
C153 C156 C159 110.5(19) . . ?
C158 C156 H156 107.2 . . ?
C158 C156 C159 111(2) . . ?
C159 C156 H156 107.2 . . ?
C154 C157 H157 109.1 . . ?
C159 C157 C154 109(2) . . ?
C159 C157 H157 109.1 . . ?
C160 C157 C154 108(2) . . ?
C160 C157 H157 109.1 . . ?
C160 C157 C159 113(3) . . ?
C155 C158 H15I 110.8 . . ?
C155 C158 H15J 110.8 . . ?
C156 C158 C155 105(2) . . ?
C156 C158 H15I 110.8 . . ?
C156 C158 H15J 110.8 . . ?
H15I C158 H15J 108.9 . . ?
C156 C159 H15K 110.3 . . ?
C156 C159 H15L 110.3 . . ?
C157 C159 C156 107(2) . . ?
C157 C159 H15K 110.3 . . ?
C157 C159 H15L 110.3 . . ?
H15K C159 H15L 108.6 . . ?
C155 C160 H16A 110.3 . . ?
C155 C160 H16B 110.3 . . ?
C157 C160 C155 107(2) . . ?
C157 C160 H16A 110.3 . . ?
C157 C160 H16B 110.3 . . ?
H16A C160 H16B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu28 2.870(7) 2_666 ?
Cu1 Cu35 2.823(6) 2_666 ?
Cu1 S1 2.247(7) . ?
Cu1 S8 2.295(7) 2_666 ?
Cu1 S10 2.464(10) 2_666 ?
Cu2 Cu5 2.731(6) . ?
Cu2 Cu7 2.794(6) . ?
Cu2 Cu16 2.818(6) 2_666 ?
Cu2 S1 2.194(7) . ?
Cu2 S2 2.203(7) . ?
Cu3 Cu4 2.941(7) . ?
Cu3 Cu26 2.451(6) 2_666 ?
Cu3 Cu27 2.782(5) 2_666 ?
Cu3 S1 2.167(7) . ?
Cu3 S14 2.473(9) . ?
Cu4 Cu5 2.344(6) . ?
Cu4 Cu7 2.915(5) . ?
Cu4 Cu21 2.795(7) . ?
Cu4 Cu25 2.677(6) 2_666 ?
Cu4 Cu26 2.400(6) 2_666 ?
Cu4 Cu27 2.945(5) 2_666 ?
Cu4 Cu31 2.694(6) 2_666 ?
Cu4 Cu35 2.340(6) 2_666 ?
Cu5 Cu6 2.523(5) . ?
Cu5 Cu7 2.164(6) . ?
Cu5 Cu16 2.530(5) 2_666 ?
Cu5 Cu21 2.353(6) . ?
Cu5 Cu37 2.313(6) . ?
Cu6 Cu7 2.764(5) . ?
Cu6 Cu16 2.980(5) 2_666 ?
Cu6 Cu37 3.019(6) . ?
Cu6 S2 2.300(6) . ?
Cu6 S16 2.189(6) . ?
Cu7 Cu25 2.966(6) 2_666 ?
Cu7 Cu37 2.969(6) . ?
Cu7 S15 2.198(8) . ?
Cu8 Cu9 2.877(6) . ?
Cu8 Cu26 2.552(6) 2_666 ?
Cu8 S13 2.381(8) . ?
Cu8 S14 2.342(8) . ?
Cu8 S15 2.289(8) . ?
Cu9 Cu26 2.491(7) 2_666 ?
Cu9 Cu27 2.745(6) 2_666 ?
Cu9 S12 2.186(10) . ?
Cu9 S14 2.432(9) . ?
Cu10 Cu22 2.756(7) 2_666 ?
Cu10 Cu24 2.917(7) 2_666 ?
Cu10 Cu32 2.982(6) 2_666 ?
Cu10 Cu33 2.483(6) 2_666 ?
Cu10 S5 2.430(7) 2_666 ?
Cu10 S12 2.155(9) . ?
Cu11 Cu12 2.699(7) . ?
Cu11 Cu23 3.012(7) 2_666 ?
Cu11 S3 2.424(7) 2_666 ?
Cu11 S12 2.321(8) . ?
Cu11 S13 2.341(8) . ?
Cu12 Cu13 3.005(6) . ?
Cu12 Cu14 2.503(5) . ?
Cu12 Cu15 2.262(7) . ?
Cu12 Cu17 2.339(6) . ?
Cu12 Cu21 2.347(6) 2_666 ?
Cu12 Cu23 2.473(6) 2_666 ?
Cu12 Cu24 2.384(6) 2_666 ?
Cu13 Cu17 2.727(7) . ?
Cu13 Cu18 2.187(6) . ?
Cu13 Cu19 2.691(6) . ?
Cu13 Cu20 2.829(6) . ?
Cu13 Cu25 2.668(6) 2_666 ?
Cu13 S13 2.184(8) . ?
Cu14 Cu15 2.743(6) . ?
Cu14 Cu23 3.044(5) 2_666 ?
Cu14 S3 2.385(8) 2_666 ?
Cu14 S11 2.208(6) . ?
Cu15 Cu17 2.684(6) . ?
Cu15 Cu21 2.648(6) 2_666 ?
Cu15 Cu23 2.708(8) 2_666 ?
Cu15 Cu35 2.927(7) . ?
Cu15 S10 2.148(8) . ?
Cu16 S2 2.318(7) 2_666 ?
Cu16 S4 2.351(8) 2_666 ?
Cu16 S10 2.361(7) . ?
Cu17 Cu18 2.337(6) . ?
Cu17 Cu21 2.703(6) 2_666 ?
Cu17 Cu25 2.763(6) 2_666 ?
Cu17 Cu30 2.808(7) . ?
Cu17 Cu31 2.811(7) . ?
Cu17 Cu35 2.332(7) . ?
Cu18 Cu19 2.451(6) . ?
Cu18 Cu20 2.499(5) . ?
Cu18 Cu25 2.383(6) 2_666 ?
Cu18 Cu30 3.038(7) . ?
Cu18 Cu37 2.379(6) . ?
Cu18 Cu38 2.713(6) . ?
Cu19 Cu38 2.853(7) . ?
Cu19 S9 2.202(8) . ?
Cu19 S15 2.194(8) . ?
Cu20 S9 2.268(9) . ?
Cu20 S11 2.175(7) . ?
Cu21 Cu22 2.894(7) . ?
Cu21 Cu24 2.650(8) . ?
Cu21 Cu36 2.323(5) . ?
Cu21 Cu37 2.669(6) . ?
Cu22 Cu24 2.949(6) . ?
Cu22 Cu33 2.191(5) . ?
Cu22 Cu34 2.774(6) . ?
Cu22 Cu37 2.892(6) . ?
Cu22 S4 2.175(6) . ?
Cu23 S3 2.180(7) . ?
Cu23 S4 2.150(8) . ?
Cu24 Cu25 2.745(7) . ?
Cu24 Cu26 2.429(7) . ?
Cu24 Cu27 2.939(6) . ?
Cu24 Cu31 2.590(7) . ?
Cu24 Cu33 2.362(6) . ?
Cu25 Cu26 2.341(7) . ?
Cu25 Cu36 2.334(5) . ?
Cu25 Cu37 2.674(7) 2_666 ?
Cu26 Cu27 2.169(5) . ?
Cu27 Cu28 3.030(5) . ?
Cu27 Cu31 2.891(7) . ?
Cu27 S7 2.175(6) . ?
Cu28 Cu29 3.010(6) . ?
Cu28 Cu30 2.672(7) . ?
Cu28 Cu35 2.479(6) . ?
Cu28 S7 2.145(7) . ?
Cu28 S8 2.186(7) . ?
Cu29 Cu30 2.808(6) . ?
Cu29 Cu35 2.498(5) . ?
Cu29 S8 2.265(7) . ?
Cu29 S11 2.181(7) . ?
Cu30 Cu31 2.679(6) . ?
Cu30 Cu35 2.241(6) . ?
Cu30 S6 2.172(8) . ?
Cu31 Cu33 2.292(6) . ?
Cu31 Cu35 2.358(6) . ?
Cu31 Cu36 2.332(4) . ?
Cu31 Cu37 2.786(7) . ?
Cu32 Cu33 2.521(5) . ?
Cu32 Cu34 2.839(5) . ?
Cu32 S5 2.282(7) . ?
Cu32 S6 2.437(9) . ?
Cu32 S7 2.285(7) . ?
Cu33 Cu34 2.559(6) . ?
Cu33 Cu37 2.394(7) . ?
Cu34 S5 2.339(8) . ?
Cu34 S16 2.215(8) . ?
Cu38 S6 2.368(9) . ?
Cu38 S9 2.339(9) . ?
Cu38 S16 2.266(6) . ?
S1 C1 1.891(19) . ?
S2 C11 1.86(2) . ?
S3 C21 1.836(12) . ?
S4 C31 1.86(2) . ?
S5 C41 1.826(19) . ?
S6 C51 1.888(10) . ?
S7 C61 1.90(2) . ?
S8 C71 1.858(18) . ?
S9 C81 1.826(13) . ?
S10 C91 1.852(19) . ?
S11 C101 1.859(17) . ?
S12 C111 1.88(2) . ?
S13 C121 1.869(19) . ?
S14 C131 1.826(15) . ?
S15 C141 1.86(2) . ?
S16 C151 1.852(18) . ?
C1 C2 1.52(3) . ?
C1 C3 1.47(3) . ?
C1 C4 1.56(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C5 1.52(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C6 1.61(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C7 1.44(4) . ?
C5 H5 1.0000 . ?
C5 C8 1.64(4) . ?
C5 C10 1.61(5) . ?
C6 H6 1.0000 . ?
C6 C8 1.37(6) . ?
C6 C9 1.53(6) . ?
C7 H7 1.0000 . ?
C7 C9 1.56(6) . ?
C7 C10 1.49(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.39(4) . ?
C11 C13 1.46(3) . ?
C11 C14 1.55(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C15 1.67(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C16 1.43(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C17 1.48(4) . ?
C15 H15 1.0000 . ?
C15 C18 1.60(8) . ?
C15 C20 1.54(6) . ?
C16 H16 1.0000 . ?
C16 C18 1.63(6) . ?
C16 C19 1.68(5) . ?
C17 H17 1.0000 . ?
C17 C19 1.46(5) . ?
C17 C20 1.52(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5945 . ?
C21 C23 1.4755 . ?
C21 C24 1.5725 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C25 1.4885 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C26 1.5450 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C27 1.5290 . ?
C25 H25 1.0000 . ?
C25 C28 1.5727 . ?
C25 C30 1.7197 . ?
C26 H26 1.0000 . ?
C26 C28 1.5528 . ?
C26 C29 1.5588 . ?
C27 H27 1.0000 . ?
C27 C29 1.6176 . ?
C27 C30 1.4866 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.40(4) . ?
C31 C33 1.54(4) . ?
C31 C34 1.48(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C35 1.57(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C36 1.61(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C37 1.62(4) . ?
C35 H35 1.0000 . ?
C35 C38 1.48(7) . ?
C35 C40 1.50(5) . ?
C36 H36 1.0000 . ?
C36 C38 1.56(5) . ?
C36 C39 1.58(4) . ?
C37 H37 1.0000 . ?
C37 C39 1.53(4) . ?
C37 C40 1.52(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.43(3) . ?
C41 C43 1.44(4) . ?
C41 C44 1.66(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C45 1.72(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C46 1.59(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C47 1.64(4) . ?
C45 H45 1.0000 . ?
C45 C48 1.78(6) . ?
C45 C50 1.14(6) . ?
C46 H46 1.0000 . ?
C46 C48 1.51(4) . ?
C46 C49 1.52(4) . ?
C47 H47 1.0000 . ?
C47 C49 1.50(4) . ?
C47 C50 1.47(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.5856 . ?
C51 C53 1.4632 . ?
C51 C54 1.5802 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C55 1.5028 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C56 1.5667 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C57 1.5397 . ?
C55 H55 1.0000 . ?
C55 C58 1.5358 . ?
C55 C60 1.7499 . ?
C56 H56 1.0000 . ?
C56 C58 1.5313 . ?
C56 C59 1.5699 . ?
C57 H57 1.0000 . ?
C57 C59 1.6106 . ?
C57 C60 1.4456 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.46(3) . ?
C61 C63 1.48(3) . ?
C61 C64 1.49(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C65 1.53(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C66 1.42(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C67 1.56(4) . ?
C65 H65 1.0000 . ?
C65 C68 1.34(5) . ?
C65 C70 1.57(5) . ?
C66 H66 1.0000 . ?
C66 C68 1.63(5) . ?
C66 C69 1.50(3) . ?
C67 H67 1.0000 . ?
C67 C69 1.58(4) . ?
C67 C70 1.61(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.58(3) . ?
C71 C73 1.45(4) . ?
C71 C74 1.51(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C75 1.58(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C76 1.56(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C77 1.52(4) . ?
C75 H75 1.0000 . ?
C75 C78 1.43(4) . ?
C75 C80 1.53(4) . ?
C76 H76 1.0000 . ?
C76 C78 1.56(5) . ?
C76 C79 1.32(6) . ?
C77 H77 1.0000 . ?
C77 C79 1.90(8) . ?
C77 C80 1.52(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.5946 . ?
C81 C83 1.4751 . ?
C81 C84 1.5721 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C85 1.4890 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C86 1.5441 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C87 1.5296 . ?
C85 H85 1.0000 . ?
C85 C88 1.5726 . ?
C85 C90 1.7202 . ?
C86 H86 1.0000 . ?
C86 C88 1.5517 . ?
C86 C89 1.5588 . ?
C87 H87 1.0000 . ?
C87 C89 1.6176 . ?
C87 C90 1.4857 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.48(3) . ?
C91 C93 1.50(4) . ?
C91 C94 1.49(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C95 1.43(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C96 1.54(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C97 1.52(5) . ?
C95 H95 1.0000 . ?
C95 C98 1.51(4) . ?
C95 C100 1.47(5) . ?
C96 H96 1.0000 . ?
C96 C98 1.51(5) . ?
C96 C99 1.47(6) . ?
C97 H97 1.0000 . ?
C97 C99 1.44(6) . ?
C97 C100 1.55(5) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.53(4) . ?
C101 C103 1.60(3) . ?
C101 C104 1.50(3) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C105 1.55(3) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C103 C106 1.59(4) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 C107 1.57(3) . ?
C105 H105 1.0000 . ?
C105 C108 1.47(5) . ?
C105 C110 1.44(5) . ?
C106 H106 1.0000 . ?
C106 C108 1.59(6) . ?
C106 C109 1.43(4) . ?
C107 H107 1.0000 . ?
C107 C109 1.61(4) . ?
C107 C110 1.56(5) . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C112 1.53(3) . ?
C111 C113 1.50(3) . ?
C111 C114 1.57(3) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C115 1.44(3) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C116 1.53(4) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C114 C117 1.43(3) . ?
C115 H115 1.0000 . ?
C115 C118 1.48(4) . ?
C115 C120 1.55(4) . ?
C116 H116 1.0000 . ?
C116 C118 1.47(4) . ?
C116 C119 1.57(4) . ?
C117 H117 1.0000 . ?
C117 C119 1.47(4) . ?
C117 C120 1.49(4) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C119 H11K 0.9900 . ?
C119 H11L 0.9900 . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 C122 1.49(4) . ?
C121 C123 1.54(4) . ?
C121 C124 1.54(4) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C122 C125 1.60(4) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C126 1.52(3) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C124 C127 1.62(4) . ?
C125 H125 1.0000 . ?
C125 C128 1.47(6) . ?
C125 C130 1.51(6) . ?
C126 H126 1.0000 . ?
C126 C128 1.50(6) . ?
C126 C129 1.48(5) . ?
C127 H127 1.0000 . ?
C127 C129 1.56(6) . ?
C127 C130 1.32(6) . ?
C128 H12K 0.9900 . ?
C128 H12L 0.9900 . ?
C129 H12M 0.9900 . ?
C129 H12N 0.9900 . ?
C130 H13C 0.9900 . ?
C130 H13D 0.9900 . ?
C131 C132 1.5936 . ?
C131 C133 1.4759 . ?
C131 C134 1.5728 . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C132 C135 1.4884 . ?
C133 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C133 C136 1.5458 . ?
C134 H13I 0.9900 . ?
C134 H13J 0.9900 . ?
C134 C137 1.5298 . ?
C135 H135 1.0000 . ?
C135 C138 1.5728 . ?
C135 C140 1.7196 . ?
C136 H136 1.0000 . ?
C136 C138 1.5514 . ?
C136 C139 1.5579 . ?
C137 H137 1.0000 . ?
C137 C139 1.6179 . ?
C137 C140 1.4861 . ?
C138 H13K 0.9900 . ?
C138 H13L 0.9900 . ?
C139 H13M 0.9900 . ?
C139 H13N 0.9900 . ?
C140 H14C 0.9900 . ?
C140 H14D 0.9900 . ?
C141 C142 1.49(3) . ?
C141 C143 1.55(4) . ?
C141 C144 1.48(4) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C142 C145 1.56(4) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C143 C146 1.46(4) . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C144 C147 1.55(4) . ?
C145 H145 1.0000 . ?
C145 C148 1.57(7) . ?
C145 C150 1.37(6) . ?
C146 H146 1.0000 . ?
C146 C148 1.51(5) . ?
C146 C149 1.57(5) . ?
C147 H147 1.0000 . ?
C147 C149 1.55(5) . ?
C147 C150 1.45(5) . ?
C148 H14K 0.9900 . ?
C148 H14L 0.9900 . ?
C149 H14M 0.9900 . ?
C149 H14N 0.9900 . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.58(3) . ?
C151 C153 1.45(3) . ?
C151 C154 1.54(3) . ?
C152 H15C 0.9900 . ?
C152 H15D 0.9900 . ?
C152 C155 1.45(3) . ?
C153 H15E 0.9900 . ?
C153 H15F 0.9900 . ?
C153 C156 1.50(3) . ?
C154 H15G 0.9900 . ?
C154 H15H 0.9900 . ?
C154 C157 1.54(3) . ?
C155 H155 1.0000 . ?
C155 C158 1.55(5) . ?
C155 C160 1.66(5) . ?
C156 H156 1.0000 . ?
C156 C158 1.53(3) . ?
C156 C159 1.55(4) . ?
C157 H157 1.0000 . ?
C157 C159 1.53(4) . ?
C157 C160 1.50(4) . ?
C158 H15I 0.9900 . ?
C158 H15J 0.9900 . ?
C159 H15K 0.9900 . ?
C159 H15L 0.9900 . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S1 C1 C2 39.3(15) . . . . ?
Cu1 S1 C1 C3 -78.7(16) . . . . ?
Cu1 S1 C1 C4 157.0(17) . . . . ?
Cu1 S8 C71 C72 118.6(15) 2_666 . . . ?
Cu1 S8 C71 C73 0(2) 2_666 . . . ?
Cu1 S8 C71 C74 -123(2) 2_666 . . . ?
Cu1 S10 C91 C92 -60(2) 2_666 . . . ?
Cu1 S10 C91 C93 170.7(17) 2_666 . . . ?
Cu1 S10 C91 C94 52.2(18) 2_666 . . . ?
Cu2 S1 C1 C2 -64.6(14) . . . . ?
Cu2 S1 C1 C3 177.3(14) . . . . ?
Cu2 S1 C1 C4 53.0(19) . . . . ?
Cu2 S2 C11 C12 101(2) . . . . ?
Cu2 S2 C11 C13 -16(3) . . . . ?
Cu2 S2 C11 C14 -135.5(16) . . . . ?
Cu3 S1 C1 C2 179.0(12) . . . . ?
Cu3 S1 C1 C3 60.9(17) . . . . ?
Cu3 S1 C1 C4 -63.4(19) . . . . ?
Cu3 S14 C131 C132 -141.3(13) . . . . ?
Cu3 S14 C131 C133 -19.1(16) . . . . ?
Cu3 S14 C131 C134 103.1(14) . . . . ?
Cu6 S2 C11 C12 -101(2) . . . . ?
Cu6 S2 C11 C13 142.8(19) . . . . ?
Cu6 S2 C11 C14 23(2) . . . . ?
Cu6 S16 C151 C152 176.0(14) . . . . ?
Cu6 S16 C151 C153 -61.0(16) . . . . ?
Cu6 S16 C151 C154 60.7(16) . . . . ?
Cu7 S15 C141 C142 57.0(19) . . . . ?
Cu7 S15 C141 C143 177.6(12) . . . . ?
Cu7 S15 C141 C144 -65(2) . . . . ?
Cu8 S13 C121 C122 -90(2) . . . . ?
Cu8 S13 C121 C123 33(2) . . . . ?
Cu8 S13 C121 C124 155.1(17) . . . . ?
Cu8 S14 C131 C132 111.4(12) . . . . ?
Cu8 S14 C131 C133 -126.3(12) . . . . ?
Cu8 S14 C131 C134 -4.1(15) . . . . ?
Cu8 S15 C141 C142 177.8(16) . . . . ?
Cu8 S15 C141 C143 -61.6(15) . . . . ?
Cu8 S15 C141 C144 56(2) . . . . ?
Cu9 S12 C111 C112 -179.9(12) . . . . ?
Cu9 S12 C111 C113 62.6(17) . . . . ?
Cu9 S12 C111 C114 -57.7(16) . . . . ?
Cu9 S14 C131 C132 13.2(15) . . . . ?
Cu9 S14 C131 C133 135.4(12) . . . . ?
Cu9 S14 C131 C134 -102.4(13) . . . . ?
Cu10 S5 C41 C42 81(3) 2_666 . . . ?
Cu10 S5 C41 C43 -145.3(16) 2_666 . . . ?
Cu10 S5 C41 C44 -28(2) 2_666 . . . ?
Cu10 S12 C111 C112 -66.4(16) . . . . ?
Cu10 S12 C111 C113 176.1(13) . . . . ?
Cu10 S12 C111 C114 55.8(17) . . . . ?
Cu11 S3 C21 C22 -123.9(9) 2_666 . . . ?
Cu11 S3 C21 C23 -3.9(11) 2_666 . . . ?
Cu11 S3 C21 C24 120.5(9) 2_666 . . . ?
Cu11 S12 C111 C112 83.1(15) . . . . ?
Cu11 S12 C111 C113 -34.3(18) . . . . ?
Cu11 S12 C111 C114 -154.7(13) . . . . ?
Cu11 S13 C121 C122 56(2) . . . . ?
Cu11 S13 C121 C123 179(2) . . . . ?
Cu11 S13 C121 C124 -59(2) . . . . ?
Cu13 S13 C121 C122 175(2) . . . . ?
Cu13 S13 C121 C123 -62(2) . . . . ?
Cu13 S13 C121 C124 60(2) . . . . ?
Cu14 S3 C21 C22 8.1(12) 2_666 . . . ?
Cu14 S3 C21 C23 128.2(10) 2_666 . . . ?
Cu14 S3 C21 C24 -107.5(10) 2_666 . . . ?
Cu14 S11 C101 C102 57.9(18) . . . . ?
Cu14 S11 C101 C103 -62(2) . . . . ?
Cu14 S11 C101 C104 -178.2(15) . . . . ?
Cu15 S10 C91 C92 62(2) . . . . ?
Cu15 S10 C91 C93 -67(2) . . . . ?
Cu15 S10 C91 C94 174.1(14) . . . . ?
Cu16 S2 C11 C12 6(2) 2_666 . . . ?
Cu16 S2 C11 C13 -111(2) 2_666 . . . ?
Cu16 S2 C11 C14 129.3(17) 2_666 . . . ?
Cu16 S4 C31 C32 -174.1(16) 2_666 . . . ?
Cu16 S4 C31 C33 -53(2) 2_666 . . . ?
Cu16 S4 C31 C34 69.4(19) 2_666 . . . ?
Cu16 S10 C91 C92 160.0(19) . . . . ?
Cu16 S10 C91 C93 30(2) . . . . ?
Cu16 S10 C91 C94 -88.1(17) . . . . ?
Cu19 S9 C81 C82 -134.6(8) . . . . ?
Cu19 S9 C81 C83 -13.5(11) . . . . ?
Cu19 S9 C81 C84 108.4(9) . . . . ?
Cu19 S15 C141 C142 -44(2) . . . . ?
Cu19 S15 C141 C143 76.5(15) . . . . ?
Cu19 S15 C141 C144 -165.8(18) . . . . ?
Cu20 S9 C81 C82 -8.8(13) . . . . ?
Cu20 S9 C81 C83 112.2(10) . . . . ?
Cu20 S9 C81 C84 -125.9(10) . . . . ?
Cu20 S11 C101 C102 -63.5(18) . . . . ?
Cu20 S11 C101 C103 176.4(18) . . . . ?
Cu20 S11 C101 C104 60.4(18) . . . . ?
Cu22 S4 C31 C32 -57(2) . . . . ?
Cu22 S4 C31 C33 65(2) . . . . ?
Cu22 S4 C31 C34 -173.1(15) . . . . ?
Cu23 S3 C21 C22 126.4(8) . . . . ?
Cu23 S3 C21 C23 -113.5(9) . . . . ?
Cu23 S3 C21 C24 10.8(10) . . . . ?
Cu23 S4 C31 C32 48(2) . . . . ?
Cu23 S4 C31 C33 169.6(17) . . . . ?
Cu23 S4 C31 C34 -68.4(19) . . . . ?
Cu28 S8 C71 C72 -139.1(13) . . . . ?
Cu28 S8 C71 C73 102.6(17) . . . . ?
Cu28 S8 C71 C74 -20(2) . . . . ?
Cu29 S8 C71 C72 -25.8(19) . . . . ?
Cu29 S8 C71 C73 -144.2(15) . . . . ?
Cu29 S8 C71 C74 93(2) . . . . ?
Cu29 S11 C101 C102 176.9(16) . . . . ?
Cu29 S11 C101 C103 57(2) . . . . ?
Cu29 S11 C101 C104 -59.2(18) . . . . ?
Cu30 S6 C51 C52 -57.9(8) . . . . ?
Cu30 S6 C51 C53 64.5(8) . . . . ?
Cu30 S6 C51 C54 -173.2(6) . . . . ?
Cu32 S5 C41 C42 -25(3) . . . . ?
Cu32 S5 C41 C43 108.1(17) . . . . ?
Cu32 S5 C41 C44 -134.9(14) . . . . ?
Cu32 S6 C51 C52 34.7(7) . . . . ?
Cu32 S6 C51 C53 157.1(6) . . . . ?
Cu32 S6 C51 C54 -80.6(7) . . . . ?
Cu34 S5 C41 C42 -122(3) . . . . ?
Cu34 S5 C41 C43 12(2) . . . . ?
Cu34 S5 C41 C44 128.6(15) . . . . ?
Cu34 S16 C151 C152 60.8(17) . . . . ?
Cu34 S16 C151 C153 -176.2(13) . . . . ?
Cu34 S16 C151 C154 -54.5(15) . . . . ?
Cu38 S6 C51 C52 -177.5(6) . . . . ?
Cu38 S6 C51 C53 -55.1(8) . . . . ?
Cu38 S6 C51 C54 67.2(8) . . . . ?
Cu38 S9 C81 C82 121.0(9) . . . . ?
Cu38 S9 C81 C83 -117.9(9) . . . . ?
Cu38 S9 C81 C84 4.0(12) . . . . ?
Cu38 S16 C151 C152 -38.2(18) . . . . ?
Cu38 S16 C151 C153 84.8(15) . . . . ?
Cu38 S16 C151 C154 -153.5(12) . . . . ?
S1 C1 C2 C5 178.8(16) . . . . ?
S1 C1 C3 C6 180(2) . . . . ?
S1 C1 C4 C7 179(3) . . . . ?
S2 C11 C12 C15 178(3) . . . . ?
S2 C11 C13 C16 -173(3) . . . . ?
S2 C11 C14 C17 179(3) . . . . ?
S3 C21 C22 C25 180.0(10) . . . . ?
S3 C21 C23 C26 179.7(9) . . . . ?
S3 C21 C24 C27 177.4(9) . . . . ?
S4 C31 C32 C35 177(2) . . . . ?
S4 C31 C33 C36 171(2) . . . . ?
S4 C31 C34 C37 179(2) . . . . ?
S5 C41 C42 C45 -171(3) . . . . ?
S5 C41 C43 C46 177.5(18) . . . . ?
S5 C41 C44 C47 177.3(18) . . . . ?
S6 C51 C52 C55 -177.8(8) . . . . ?
S6 C51 C53 C56 176.5(8) . . . . ?
S6 C51 C54 C57 179.4(8) . . . . ?
S7 C61 C62 C65 176(2) . . . . ?
S7 C61 C63 C66 -178.2(17) . . . . ?
S7 C61 C64 C67 178.9(16) . . . . ?
S8 C71 C72 C75 -179.9(17) . . . . ?
S8 C71 C73 C76 -177(2) . . . . ?
S8 C71 C74 C77 -177(3) . . . . ?
S9 C81 C82 C85 179.6(11) . . . . ?
S9 C81 C83 C86 176.2(10) . . . . ?
S9 C81 C84 C87 -178.5(11) . . . . ?
S10 C91 C92 C95 173(2) . . . . ?
S10 C91 C93 C96 -176(2) . . . . ?
S10 C91 C94 C97 -180(2) . . . . ?
S11 C101 C102 C105 180(2) . . . . ?
S11 C101 C103 C106 176(2) . . . . ?
S11 C101 C104 C107 -174.7(18) . . . . ?
S12 C111 C112 C115 -177.4(16) . . . . ?
S12 C111 C113 C116 -179.6(16) . . . . ?
S12 C111 C114 C117 -179.2(16) . . . . ?
S13 C121 C122 C125 -179(3) . . . . ?
S13 C121 C123 C126 176(3) . . . . ?
S13 C121 C124 C127 173(3) . . . . ?
S14 C131 C132 C135 -177.8(13) . . . . ?
S14 C131 C133 C136 175.5(12) . . . . ?
S14 C131 C134 C137 179.6(14) . . . . ?
S15 C141 C142 C145 173(3) . . . . ?
S15 C141 C143 C146 -176(2) . . . . ?
S15 C141 C144 C147 -177(2) . . . . ?
S16 C151 C152 C155 178(2) . . . . ?
S16 C151 C153 C156 -177.2(15) . . . . ?
S16 C151 C154 C157 177.2(17) . . . . ?
C1 C2 C5 C8 55(3) . . . . ?
C1 C2 C5 C10 -55(3) . . . . ?
C1 C3 C6 C8 -61(3) . . . . ?
C1 C3 C6 C9 60(4) . . . . ?
C1 C4 C7 C9 -58(4) . . . . ?
C1 C4 C7 C10 64(4) . . . . ?
C2 C1 C3 C6 63(3) . . . . ?
C2 C1 C4 C7 -64(3) . . . . ?
C2 C5 C8 C6 -55(4) . . . . ?
C2 C5 C10 C7 53(4) . . . . ?
C3 C1 C2 C5 -64(2) . . . . ?
C3 C1 C4 C7 57(3) . . . . ?
C3 C6 C8 C5 55(4) . . . . ?
C3 C6 C9 C7 -62(4) . . . . ?
C4 C1 C2 C5 59(2) . . . . ?
C4 C1 C3 C6 -57(3) . . . . ?
C4 C7 C9 C6 63(4) . . . . ?
C4 C7 C10 C5 -57(4) . . . . ?
C8 C5 C10 C7 -61(3) . . . . ?
C8 C6 C9 C7 58(3) . . . . ?
C9 C6 C8 C5 -63(4) . . . . ?
C9 C7 C10 C5 65(3) . . . . ?
C10 C5 C8 C6 62(4) . . . . ?
C10 C7 C9 C6 -59(3) . . . . ?
C11 C12 C15 C18 59(4) . . . . ?
C11 C12 C15 C20 -52(6) . . . . ?
C11 C13 C16 C18 -59(4) . . . . ?
C11 C13 C16 C19 43(5) . . . . ?
C11 C14 C17 C19 -59(4) . . . . ?
C11 C14 C17 C20 56(4) . . . . ?
C12 C11 C13 C16 68(4) . . . . ?
C12 C11 C14 C17 -59(4) . . . . ?
C12 C15 C18 C16 -52(4) . . . . ?
C12 C15 C20 C17 50(6) . . . . ?
C13 C11 C12 C15 -65(4) . . . . ?
C13 C11 C14 C17 61(4) . . . . ?
C13 C16 C18 C15 55(4) . . . . ?
C13 C16 C19 C17 -42(6) . . . . ?
C14 C11 C12 C15 57(4) . . . . ?
C14 C11 C13 C16 -55(4) . . . . ?
C14 C17 C19 C16 51(5) . . . . ?
C14 C17 C20 C15 -57(5) . . . . ?
C18 C15 C20 C17 -55(4) . . . . ?
C18 C16 C19 C17 65(4) . . . . ?
C19 C16 C18 C15 -56(4) . . . . ?
C19 C17 C20 C15 60(4) . . . . ?
C20 C15 C18 C16 56(4) . . . . ?
C20 C17 C19 C16 -68(4) . . . . ?
C21 C22 C25 C28 -59.2 . . . . ?
C21 C22 C25 C30 63.9 . . . . ?
C21 C23 C26 C28 65.8 . . . . ?
C21 C23 C26 C29 -61.9 . . . . ?
C21 C24 C27 C29 59.4 . . . . ?
C21 C24 C27 C30 -66.5 . . . . ?
C22 C21 C23 C26 -62.4 . . . . ?
C22 C21 C24 C27 61.7 . . . . ?
C22 C25 C28 C26 62.5 . . . . ?
C22 C25 C30 C27 -67.0 . . . . ?
C23 C21 C22 C25 60.3 . . . . ?
C23 C21 C24 C27 -59.7 . . . . ?
C23 C26 C28 C25 -63.8 . . . . ?
C23 C26 C29 C27 63.6 . . . . ?
C24 C21 C22 C25 -62.4 . . . . ?
C24 C21 C23 C26 56.9 . . . . ?
C24 C27 C29 C26 -60.7 . . . . ?
C24 C27 C30 C25 64.8 . . . . ?
C28 C25 C30 C27 54.6 . . . . ?
C28 C26 C29 C27 -60.9 . . . . ?
C29 C26 C28 C25 62.8 . . . . ?
C29 C27 C30 C25 -55.1 . . . . ?
C30 C25 C28 C26 -56.8 . . . . ?
C30 C27 C29 C26 59.3 . . . . ?
C31 C32 C35 C38 -50(4) . . . . ?
C31 C32 C35 C40 64(5) . . . . ?
C31 C33 C36 C38 66(3) . . . . ?
C31 C33 C36 C39 -52(3) . . . . ?
C31 C34 C37 C39 63(3) . . . . ?
C31 C34 C37 C40 -49(4) . . . . ?
C32 C31 C33 C36 -67(3) . . . . ?
C32 C31 C34 C37 61(3) . . . . ?
C32 C35 C38 C36 49(4) . . . . ?
C32 C35 C40 C37 -54(6) . . . . ?
C33 C31 C32 C35 56(3) . . . . ?
C33 C31 C34 C37 -63(3) . . . . ?
C33 C36 C38 C35 -56(3) . . . . ?
C33 C36 C39 C37 59(4) . . . . ?
C34 C31 C32 C35 -70(3) . . . . ?
C34 C31 C33 C36 56(3) . . . . ?
C34 C37 C39 C36 -61(3) . . . . ?
C34 C37 C40 C35 49(5) . . . . ?
C38 C35 C40 C37 71(4) . . . . ?
C38 C36 C39 C37 -58(3) . . . . ?
C39 C36 C38 C35 64(3) . . . . ?
C39 C37 C40 C35 -64(4) . . . . ?
C40 C35 C38 C36 -67(4) . . . . ?
C40 C37 C39 C36 55(3) . . . . ?
C41 C42 C45 C48 -65(4) . . . . ?
C41 C42 C45 C50 69(5) . . . . ?
C41 C43 C46 C48 60(3) . . . . ?
C41 C43 C46 C49 -58(3) . . . . ?
C41 C44 C47 C49 61(3) . . . . ?
C41 C44 C47 C50 -59(4) . . . . ?
C42 C41 C43 C46 -55(4) . . . . ?
C42 C41 C44 C47 64(3) . . . . ?
C42 C45 C48 C46 81(3) . . . . ?
C42 C45 C50 C47 -66(5) . . . . ?
C43 C41 C42 C45 60(5) . . . . ?
C43 C41 C44 C47 -64(3) . . . . ?
C43 C46 C48 C45 -77(3) . . . . ?
C43 C46 C49 C47 63(3) . . . . ?
C44 C41 C42 C45 -61(4) . . . . ?
C44 C41 C43 C46 63(3) . . . . ?
C44 C47 C49 C46 -68(3) . . . . ?
C44 C47 C50 C45 65(6) . . . . ?
C48 C45 C50 C47 48(6) . . . . ?
C48 C46 C49 C47 -45(3) . . . . ?
C49 C46 C48 C45 33(3) . . . . ?
C49 C47 C50 C45 -48(6) . . . . ?
C50 C45 C48 C46 -42(5) . . . . ?
C50 C47 C49 C46 48(4) . . . . ?
C51 C52 C55 C58 -58.9 . . . . ?
C51 C52 C55 C60 63.1 . . . . ?
C51 C53 C56 C58 64.0 . . . . ?
C51 C53 C56 C59 -62.1 . . . . ?
C51 C54 C57 C59 58.5 . . . . ?
C51 C54 C57 C60 -66.8 . . . . ?
C52 C51 C53 C56 -61.4 . . . . ?
C52 C51 C54 C57 61.9 . . . . ?
C52 C55 C58 C56 62.3 . . . . ?
C52 C55 C60 C57 -66.6 . . . . ?
C53 C51 C52 C55 60.4 . . . . ?
C53 C51 C54 C57 -60.5 . . . . ?
C53 C56 C58 C55 -63.1 . . . . ?
C53 C56 C59 C57 63.5 . . . . ?
C54 C51 C52 C55 -63.5 . . . . ?
C54 C51 C53 C56 58.9 . . . . ?
C54 C57 C59 C56 -61.1 . . . . ?
C54 C57 C60 C55 65.5 . . . . ?
C58 C55 C60 C57 53.5 . . . . ?
C58 C56 C59 C57 -59.5 . . . . ?
C59 C56 C58 C55 60.9 . . . . ?
C59 C57 C60 C55 -54.3 . . . . ?
C60 C55 C58 C56 -55.0 . . . . ?
C60 C57 C59 C56 59.1 . . . . ?
C61 C62 C65 C68 66(4) . . . . ?
C61 C62 C65 C70 -55(4) . . . . ?
C61 C63 C66 C68 -59(3) . . . . ?
C61 C63 C66 C69 62(3) . . . . ?
C61 C64 C67 C69 -53(3) . . . . ?
C61 C64 C67 C70 57(3) . . . . ?
C62 C61 C63 C66 64(2) . . . . ?
C62 C61 C64 C67 -61(3) . . . . ?
C62 C65 C68 C66 -57(3) . . . . ?
C62 C65 C70 C67 56(4) . . . . ?
C63 C61 C62 C65 -66(3) . . . . ?
C63 C61 C64 C67 61(2) . . . . ?
C63 C66 C68 C65 60(3) . . . . ?
C63 C66 C69 C67 -58(3) . . . . ?
C64 C61 C62 C65 58(3) . . . . ?
C64 C61 C63 C66 -62(3) . . . . ?
C64 C67 C69 C66 49(3) . . . . ?
C64 C67 C70 C65 -56(3) . . . . ?
C68 C65 C70 C67 -63(4) . . . . ?
C68 C66 C69 C67 65(3) . . . . ?
C69 C66 C68 C65 -66(4) . . . . ?
C69 C67 C70 C65 57(3) . . . . ?
C70 C65 C68 C66 63(4) . . . . ?
C70 C67 C69 C66 -62(3) . . . . ?
C71 C72 C75 C78 60(3) . . . . ?
C71 C72 C75 C80 -63(3) . . . . ?
C71 C73 C76 C78 -61(4) . . . . ?
C71 C73 C76 C79 66(5) . . . . ?
C71 C74 C77 C79 -59(4) . . . . ?
C71 C74 C77 C80 55(5) . . . . ?
C72 C71 C73 C76 67(3) . . . . ?
C72 C71 C74 C77 -61(4) . . . . ?
C72 C75 C78 C76 -63(3) . . . . ?
C72 C75 C80 C77 61(4) . . . . ?
C73 C71 C72 C75 -61(3) . . . . ?
C73 C71 C74 C77 63(4) . . . . ?
C73 C76 C78 C75 59(4) . . . . ?
C73 C76 C79 C77 -64(4) . . . . ?
C74 C71 C72 C75 64(3) . . . . ?
C74 C71 C73 C76 -57(3) . . . . ?
C74 C77 C80 C75 -55(5) . . . . ?
C78 C75 C80 C77 -64(4) . . . . ?
C78 C76 C79 C77 56(4) . . . . ?
C79 C76 C78 C75 -65(5) . . . . ?
C79 C77 C80 C75 56(4) . . . . ?
C80 C75 C78 C76 61(3) . . . . ?
C81 C82 C85 C88 -59.2 . . . . ?
C81 C82 C85 C90 63.9 . . . . ?
C81 C83 C86 C88 65.9 . . . . ?
C81 C83 C86 C89 -61.9 . . . . ?
C81 C84 C87 C89 59.3 . . . . ?
C81 C84 C87 C90 -66.5 . . . . ?
C82 C81 C83 C86 -62.4 . . . . ?
C82 C81 C84 C87 61.7 . . . . ?
C82 C85 C88 C86 62.5 . . . . ?
C82 C85 C90 C87 -67.1 . . . . ?
C83 C81 C82 C85 60.2 . . . . ?
C83 C81 C84 C87 -59.7 . . . . ?
C83 C86 C88 C85 -63.8 . . . . ?
C83 C86 C89 C87 63.6 . . . . ?
C84 C81 C82 C85 -62.4 . . . . ?
C84 C81 C83 C86 56.8 . . . . ?
C84 C87 C89 C86 -60.7 . . . . ?
C84 C87 C90 C85 64.8 . . . . ?
C88 C85 C90 C87 54.4 . . . . ?
C88 C86 C89 C87 -60.9 . . . . ?
C89 C86 C88 C85 62.7 . . . . ?
C89 C87 C90 C85 -55.0 . . . . ?
C90 C85 C88 C86 -56.6 . . . . ?
C90 C87 C89 C86 59.3 . . . . ?
C91 C92 C95 C98 51(4) . . . . ?
C91 C92 C95 C100 -65(4) . . . . ?
C91 C93 C96 C98 -52(4) . . . . ?
C91 C93 C96 C99 60(3) . . . . ?
C91 C94 C97 C99 -55(4) . . . . ?
C91 C94 C97 C100 64(4) . . . . ?
C92 C91 C93 C96 56(3) . . . . ?
C92 C91 C94 C97 -64(3) . . . . ?
C92 C95 C98 C96 -46(5) . . . . ?
C92 C95 C100 C97 65(4) . . . . ?
C93 C91 C92 C95 -56(3) . . . . ?
C93 C91 C94 C97 58(3) . . . . ?
C93 C96 C98 C95 46(5) . . . . ?
C93 C96 C99 C97 -60(4) . . . . ?
C94 C91 C92 C95 63(3) . . . . ?
C94 C91 C93 C96 -61(3) . . . . ?
C94 C97 C99 C96 58(4) . . . . ?
C94 C97 C100 C95 -63(4) . . . . ?
C98 C95 C100 C97 -60(3) . . . . ?
C98 C96 C99 C97 60(4) . . . . ?
C99 C96 C98 C95 -69(4) . . . . ?
C99 C97 C100 C95 55(4) . . . . ?
C100 C95 C98 C96 72(4) . . . . ?
C100 C97 C99 C96 -56(4) . . . . ?
C101 C102 C105 C108 68(4) . . . . ?
C101 C102 C105 C110 -66(3) . . . . ?
C101 C103 C106 C108 -58(3) . . . . ?
C101 C103 C106 C109 66(3) . . . . ?
C101 C104 C107 C109 -66(3) . . . . ?
C101 C104 C107 C110 58(3) . . . . ?
C102 C101 C103 C106 56(3) . . . . ?
C102 C101 C104 C107 -52(3) . . . . ?
C102 C105 C108 C106 -71(4) . . . . ?
C102 C105 C110 C107 71(3) . . . . ?
C103 C101 C102 C105 -61(3) . . . . ?
C103 C101 C104 C107 67(3) . . . . ?
C103 C106 C108 C105 69(3) . . . . ?
C103 C106 C109 C107 -69(3) . . . . ?
C104 C101 C102 C105 55(3) . . . . ?
C104 C101 C103 C106 -63(3) . . . . ?
C104 C107 C109 C106 67(3) . . . . ?
C104 C107 C110 C105 -68(3) . . . . ?
C108 C105 C110 C107 -51(4) . . . . ?
C108 C106 C109 C107 50(3) . . . . ?
C109 C106 C108 C105 -49(4) . . . . ?
C109 C107 C110 C105 47(3) . . . . ?
C110 C105 C108 C106 52(4) . . . . ?
C110 C107 C109 C106 -51(3) . . . . ?
C111 C112 C115 C118 59(3) . . . . ?
C111 C112 C115 C120 -62(3) . . . . ?
C111 C113 C116 C118 -64(3) . . . . ?
C111 C113 C116 C119 59(3) . . . . ?
C111 C114 C117 C119 -68(3) . . . . ?
C111 C114 C117 C120 63(3) . . . . ?
C112 C111 C113 C116 61(2) . . . . ?
C112 C111 C114 C117 -57(2) . . . . ?
C112 C115 C118 C116 -62(4) . . . . ?
C112 C115 C120 C117 63(3) . . . . ?
C113 C111 C112 C115 -60(2) . . . . ?
C113 C111 C114 C117 62(2) . . . . ?
C113 C116 C118 C115 63(4) . . . . ?
C113 C116 C119 C117 -61(3) . . . . ?
C114 C111 C112 C115 60(3) . . . . ?
C114 C111 C113 C116 -59(2) . . . . ?
C114 C117 C119 C116 68(3) . . . . ?
C114 C117 C120 C115 -67(3) . . . . ?
C118 C115 C120 C117 -58(3) . . . . ?
C118 C116 C119 C117 59(3) . . . . ?
C119 C116 C118 C115 -58(4) . . . . ?
C119 C117 C120 C115 64(3) . . . . ?
C120 C115 C118 C116 57(4) . . . . ?
C120 C117 C119 C116 -63(3) . . . . ?
C121 C122 C125 C128 -52(5) . . . . ?
C121 C122 C125 C130 64(4) . . . . ?
C121 C123 C126 C128 60(5) . . . . ?
C121 C123 C126 C129 -56(5) . . . . ?
C121 C124 C127 C129 70(4) . . . . ?
C121 C124 C127 C130 -63(5) . . . . ?
C122 C121 C123 C126 -65(4) . . . . ?
C122 C121 C124 C127 58(3) . . . . ?
C122 C125 C128 C126 56(6) . . . . ?
C122 C125 C130 C127 -62(5) . . . . ?
C123 C121 C122 C125 60(4) . . . . ?
C123 C121 C124 C127 -66(3) . . . . ?
C123 C126 C128 C125 -62(5) . . . . ?
C123 C126 C129 C127 64(4) . . . . ?
C124 C121 C122 C125 -65(4) . . . . ?
C124 C121 C123 C126 57(4) . . . . ?
C124 C127 C129 C126 -69(4) . . . . ?
C124 C127 C130 C125 66(5) . . . . ?
C128 C125 C130 C127 53(5) . . . . ?
C128 C126 C129 C127 -53(3) . . . . ?
C129 C126 C128 C125 61(4) . . . . ?
C129 C127 C130 C125 -60(5) . . . . ?
C130 C125 C128 C126 -59(5) . . . . ?
C130 C127 C129 C126 62(4) . . . . ?
C131 C132 C135 C138 -59.2 . . . . ?
C131 C132 C135 C140 63.9 . . . . ?
C131 C133 C136 C138 65.9 . . . . ?
C131 C133 C136 C139 -61.9 . . . . ?
C131 C134 C137 C139 59.3 . . . . ?
C131 C134 C137 C140 -66.5 . . . . ?
C132 C131 C133 C136 -62.4 . . . . ?
C132 C131 C134 C137 61.7 . . . . ?
C132 C135 C138 C136 62.6 . . . . ?
C132 C135 C140 C137 -67.0 . . . . ?
C133 C131 C132 C135 60.3 . . . . ?
C133 C131 C134 C137 -59.7 . . . . ?
C133 C136 C138 C135 -63.9 . . . . ?
C133 C136 C139 C137 63.6 . . . . ?
C134 C131 C132 C135 -62.4 . . . . ?
C134 C131 C133 C136 56.9 . . . . ?
C134 C137 C139 C136 -60.7 . . . . ?
C134 C137 C140 C135 64.7 . . . . ?
C138 C135 C140 C137 54.5 . . . . ?
C138 C136 C139 C137 -60.9 . . . . ?
C139 C136 C138 C135 62.8 . . . . ?
C139 C137 C140 C135 -55.1 . . . . ?
C140 C135 C138 C136 -56.7 . . . . ?
C140 C137 C139 C136 59.3 . . . . ?
C141 C142 C145 C148 -57(4) . . . . ?
C141 C142 C145 C150 60(4) . . . . ?
C141 C143 C146 C148 53(4) . . . . ?
C141 C143 C146 C149 -60(3) . . . . ?
C141 C144 C147 C149 63(4) . . . . ?
C141 C144 C147 C150 -58(4) . . . . ?
C142 C141 C143 C146 -56(3) . . . . ?
C142 C141 C144 C147 61(3) . . . . ?
C142 C145 C148 C146 56(5) . . . . ?
C142 C145 C150 C147 -63(5) . . . . ?
C143 C141 C142 C145 57(4) . . . . ?
C143 C141 C144 C147 -61(3) . . . . ?
C143 C146 C148 C145 -55(5) . . . . ?
C143 C146 C149 C147 57(4) . . . . ?
C144 C141 C142 C145 -63(3) . . . . ?
C144 C141 C143 C146 64(3) . . . . ?
C144 C147 C149 C146 -59(4) . . . . ?
C144 C147 C150 C145 65(5) . . . . ?
C148 C145 C150 C147 53(5) . . . . ?
C148 C146 C149 C147 -62(3) . . . . ?
C149 C146 C148 C145 61(4) . . . . ?
C149 C147 C150 C145 -56(4) . . . . ?
C150 C145 C148 C146 -57(4) . . . . ?
C150 C147 C149 C146 59(3) . . . . ?
C151 C152 C155 C158 -56(3) . . . . ?
C151 C152 C155 C160 65(3) . . . . ?
C151 C153 C156 C158 62(3) . . . . ?
C151 C153 C156 C159 -64(3) . . . . ?
C151 C154 C157 C159 59(3) . . . . ?
C151 C154 C157 C160 -64(3) . . . . ?
C152 C151 C153 C156 -56(2) . . . . ?
C152 C151 C154 C157 61(2) . . . . ?
C152 C155 C158 C156 58(3) . . . . ?
C152 C155 C160 C157 -66(3) . . . . ?
C153 C151 C152 C155 55(3) . . . . ?
C153 C151 C154 C157 -60(2) . . . . ?
C153 C156 C158 C155 -59(3) . . . . ?
C153 C156 C159 C157 61(3) . . . . ?
C154 C151 C152 C155 -64(3) . . . . ?
C154 C151 C153 C156 61(2) . . . . ?
C154 C157 C159 C156 -58(3) . . . . ?
C154 C157 C160 C155 63(3) . . . . ?
C158 C155 C160 C157 58(3) . . . . ?
C158 C156 C159 C157 -65(2) . . . . ?
C159 C156 C158 C155 66(2) . . . . ?
C159 C157 C160 C155 -57(3) . . . . ?
C160 C155 C158 C156 -60(2) . . . . ?
C160 C157 C159 C156 61(3) . . . . ?
