#------------------------------------------------------------------------------
#$Date: 2024-09-24 00:08:31 +0200 (Tue 24 de Sep de 2024) $
#$Revision: 294856 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/26/1572670.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_1572670
loop_
_publ_author_name
'Tran, Ba'
'Fuller III, Jack'
'Erickson, Jeremy D.'
'Ginovska, Bojana'
'Raugei, Simone'
_publ_section_title
;
 Direct Observation of β-Alkynyl Eliminations from Unstrained Propargylic
 Alkoxide Cu(I) Complexes by C-C Bond Cleavage
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC02982H
_journal_year                    2024
_chemical_formula_moiety         'C75 H59 Cu N2 S'
_chemical_formula_sum            'C75 H59 Cu N2 S'
_chemical_formula_weight         1083.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.503(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1621(6)
_cell_length_b                   28.8506(19)
_cell_length_c                   18.6601(12)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.27
_cell_volume                     5790.5(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            176334
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.021
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.9624.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.258
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         11872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0508P)²+4.6028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10932
_reflns_number_total             11872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02982h3.cif
_cod_data_source_block           ba128_final_a
_cod_database_code               1572670
_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   0.891
_shelx_estimated_absorpt_t_min   0.850
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C24(H24), C11(H11), C45(H45), C59(H59)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C40(H40), C3(H3), C36(H36), C9(H9), C13(H13), C71(H71),
 C67(H67), C15(H15), C61(H61), C14(H14), C43(H43), C75(H75), C35(H35), C53(H53),
  C30(H30), C23(H23), C16(H16), C32(H32), C34(H34), C17(H17), C26(H26),
 C62(H62), C51(H51), C70(H70), C57(H57), C64(H64), C33(H33), C65(H65), C63(H63),
  C47(H47), C29(H29), C28(H28), C19(H19), C27(H27), C69(H69), C54(H54),
 C55(H55), C56(H56), C49(H49), C50(H50), C22(H22), C48(H48), C21(H21), C68(H68),
  C76(H76), C20(H20), C77(H77)
2.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C58(H58A,H58B,H58C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42101(2) 0.66136(2) 0.72748(2) 0.02126(7) Uani 1 1 d . . . . .
S1 S 0.73633(6) 0.80298(2) 0.69219(3) 0.04436(13) Uani 1 1 d . . . . .
N2 N 0.18590(11) 0.61343(4) 0.71536(7) 0.0159(2) Uani 1 1 d . . . . .
N1 N 0.28751(11) 0.58127(4) 0.64692(7) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.29552(14) 0.61616(5) 0.69675(8) 0.0160(3) Uani 1 1 d . . . . .
C6 C 0.57845(14) 0.53604(5) 0.61267(8) 0.0192(3) Uani 1 1 d . . . . .
H6 H 0.648635 0.517996 0.637200 0.023 Uiso 1 1 calc R U . . .
C39 C 0.09649(14) 0.68633(5) 0.74435(8) 0.0193(3) Uani 1 1 d . . . . .
C66 C -0.06987(15) 0.68559(5) 0.62077(9) 0.0207(3) Uani 1 1 d . . . . .
C4 C 0.38415(13) 0.57130(5) 0.61110(8) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.48686(14) 0.54518(5) 0.64910(8) 0.0177(3) Uani 1 1 d . . . . .
C8 C 0.56986(14) 0.55259(5) 0.54147(9) 0.0188(3) Uani 1 1 d . . . . .
C10 C 0.37216(14) 0.58910(5) 0.53971(8) 0.0164(3) Uani 1 1 d . . . . .
C24 C 0.49893(14) 0.52687(5) 0.72756(8) 0.0191(3) Uani 1 1 d . . . . .
H24 H 0.418889 0.534453 0.739375 0.023 Uiso 1 1 calc R U . . .
C38 C 0.15568(14) 0.64426(5) 0.76880(8) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.17590(14) 0.55753(5) 0.63464(8) 0.0182(3) Uani 1 1 d . . . . .
H2 H 0.149637 0.532011 0.602050 0.022 Uiso 1 1 calc R U . . .
C44 C 0.19202(14) 0.63139(5) 0.84360(8) 0.0190(3) Uani 1 1 d . . . . .
C40 C 0.06995(16) 0.71547(6) 0.79795(9) 0.0225(3) Uani 1 1 d . . . . .
H40 H 0.030103 0.744329 0.783006 0.027 Uiso 1 1 calc R U . . .
C31 C 0.50771(15) 0.47411(6) 0.72744(8) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.11174(14) 0.57788(5) 0.67820(9) 0.0192(3) Uani 1 1 d . . . . .
H3 H 0.031656 0.569419 0.682420 0.023 Uiso 1 1 calc R U . . .
C12 C 0.16235(14) 0.59105(5) 0.44506(8) 0.0192(3) Uani 1 1 d . . . . .
C36 C 0.62063(16) 0.45076(6) 0.73981(9) 0.0226(3) Uani 1 1 d . . . . .
H36 H 0.696184 0.467812 0.751683 0.027 Uiso 1 1 calc R U . . .
C25 C 0.60149(15) 0.55040(6) 0.78745(9) 0.0219(3) Uani 1 1 d . . . . .
C9 C 0.46686(14) 0.57919(5) 0.50594(8) 0.0180(3) Uani 1 1 d . . . . .
H9 H 0.460897 0.590881 0.457513 0.022 Uiso 1 1 calc R U . . .
C46 C 0.35861(16) 0.59408(6) 0.94440(9) 0.0223(3) Uani 1 1 d . . . . .
C37 C 0.67152(15) 0.54273(6) 0.50394(9) 0.0232(3) Uani 1 1 d . . . . .
H37A H 0.745203 0.561190 0.527557 0.035 Uiso 1 1 calc R U . . .
H37B H 0.642514 0.550907 0.451149 0.035 Uiso 1 1 calc R U . . .
H37C H 0.692769 0.509716 0.508784 0.035 Uiso 1 1 calc R U . . .
C13 C 0.18933(15) 0.56686(6) 0.38686(9) 0.0227(3) Uani 1 1 d . . . . .
H13 H 0.272238 0.566291 0.382589 0.027 Uiso 1 1 calc R U . . .
C11 C 0.26038(14) 0.61892(5) 0.50127(8) 0.0183(3) Uani 1 1 d . . . . .
H11 H 0.220675 0.628702 0.540955 0.022 Uiso 1 1 calc R U . . .
C42 C 0.10075(16) 0.70306(6) 0.87300(9) 0.0223(3) Uani 1 1 d . . . . .
C45 C 0.26653(15) 0.58704(5) 0.86827(8) 0.0202(3) Uani 1 1 d . . . . .
H45 H 0.317350 0.581859 0.832241 0.024 Uiso 1 1 calc R U . . .
C52 C 0.18636(16) 0.54391(6) 0.86500(9) 0.0232(3) Uani 1 1 d . . . . .
C60 C 0.09099(15) 0.74975(5) 0.64761(8) 0.0203(3) Uani 1 1 d . . . . .
C59 C 0.06256(15) 0.69911(5) 0.66194(8) 0.0197(3) Uani 1 1 d . . . . .
H59 H 0.117956 0.679979 0.639536 0.024 Uiso 1 1 calc R U . . .
C71 C -0.16707(16) 0.68293(6) 0.65451(10) 0.0259(3) Uani 1 1 d . . . . .
H71 H -0.150748 0.687412 0.706667 0.031 Uiso 1 1 calc R U . . .
C67 C -0.09589(18) 0.67770(6) 0.54467(10) 0.0294(4) Uani 1 1 d . . . . .
H67 H -0.030756 0.679315 0.520785 0.035 Uiso 1 1 calc R U . . .
C18 C 0.30381(15) 0.66355(5) 0.47129(9) 0.0220(3) Uani 1 1 d . . . . .
C15 C -0.02474(16) 0.54327(6) 0.34058(10) 0.0268(4) Uani 1 1 d . . . . .
H15 H -0.088391 0.527973 0.304197 0.032 Uiso 1 1 calc R U . . .
C61 C -0.00137(17) 0.78199(6) 0.61872(10) 0.0259(3) Uani 1 1 d . . . . .
H61 H -0.086187 0.773363 0.610050 0.031 Uiso 1 1 calc R U . . .
C14 C 0.09646(16) 0.54349(6) 0.33480(9) 0.0257(3) Uani 1 1 d . . . . .
H14 H 0.116302 0.527530 0.294930 0.031 Uiso 1 1 calc R U . . .
C43 C 0.16211(15) 0.66137(5) 0.89469(9) 0.0213(3) Uani 1 1 d . . . . .
H43 H 0.184276 0.653097 0.945829 0.026 Uiso 1 1 calc R U . . .
C75 C 0.79586(16) 0.78734(6) 0.82960(11) 0.0309(4) Uani 1 1 d . . . . .
H75 H 0.799124 0.774625 0.877051 0.037 Uiso 1 1 calc R U . . .
C35 C 0.62373(18) 0.40264(6) 0.73492(10) 0.0288(4) Uani 1 1 d . . . . .
H35 H 0.701295 0.387119 0.743235 0.035 Uiso 1 1 calc R U . . .
C72 C 0.53662(16) 0.71003(6) 0.74830(10) 0.0284(4) Uani 1 1 d . . . . .
C58 C 0.07306(18) 0.73472(6) 0.93108(9) 0.0284(4) Uani 1 1 d . . . . .
H58A H 0.080296 0.767074 0.916804 0.043 Uiso 1 1 calc R U . . .
H58B H 0.132490 0.728705 0.979285 0.043 Uiso 1 1 calc R U . . .
H58C H -0.011567 0.728905 0.934806 0.043 Uiso 1 1 calc R U . . .
C53 C 0.06191(18) 0.54597(6) 0.86518(10) 0.0305(4) Uani 1 1 d . . . . .
H53 H 0.023084 0.575258 0.865350 0.037 Uiso 1 1 calc R U . . .
C30 C 0.62379(17) 0.53472(7) 0.86092(9) 0.0291(4) Uani 1 1 d . . . . .
H30 H 0.578280 0.509030 0.871710 0.035 Uiso 1 1 calc R U . . .
C23 C 0.36708(17) 0.69595(6) 0.52336(10) 0.0307(4) Uani 1 1 d . . . . .
H23 H 0.379122 0.690080 0.574893 0.037 Uiso 1 1 calc R U . . .
C16 C -0.05200(16) 0.56556(7) 0.39990(10) 0.0296(4) Uani 1 1 d . . . . .
H16 H -0.134225 0.564774 0.405292 0.036 Uiso 1 1 calc R U . . .
C32 C 0.39867(16) 0.44817(6) 0.71177(9) 0.0259(3) Uani 1 1 d . . . . .
H32 H 0.321072 0.463574 0.704273 0.031 Uiso 1 1 calc R U . . .
C34 C 0.51447(19) 0.37728(6) 0.71800(10) 0.0325(4) Uani 1 1 d . . . . .
H34 H 0.516888 0.344485 0.714013 0.039 Uiso 1 1 calc R U . . .
C17 C 0.04087(15) 0.58917(6) 0.45173(9) 0.0256(3) Uani 1 1 d . . . . .
H17 H 0.021186 0.604274 0.492379 0.031 Uiso 1 1 calc R U . . .
C26 C 0.66808(17) 0.58849(6) 0.77359(10) 0.0290(4) Uani 1 1 d . . . . .
H26 H 0.654089 0.599804 0.724223 0.035 Uiso 1 1 calc R U . . .
C62 C 0.02873(19) 0.82690(6) 0.60226(10) 0.0320(4) Uani 1 1 d . . . . .
H62 H -0.035610 0.848678 0.582896 0.038 Uiso 1 1 calc R U . . .
C51 C 0.33727(19) 0.57677(6) 1.00962(10) 0.0296(4) Uani 1 1 d . . . . .
H51 H 0.266188 0.558138 1.007380 0.036 Uiso 1 1 calc R U . . .
C70 C -0.28791(18) 0.67374(6) 0.61238(11) 0.0315(4) Uani 1 1 d . . . . .
H70 H -0.353709 0.672694 0.635781 0.038 Uiso 1 1 calc R U . . .
C57 C 0.24078(18) 0.50043(6) 0.86386(10) 0.0290(4) Uani 1 1 d . . . . .
H57 H 0.325352 0.498360 0.863052 0.035 Uiso 1 1 calc R U . . .
C64 C 0.24445(18) 0.80815(7) 0.64243(10) 0.0340(4) Uani 1 1 d . . . . .
H64 H 0.329040 0.816891 0.650315 0.041 Uiso 1 1 calc R U . . .
C33 C 0.40130(18) 0.40002(7) 0.70689(10) 0.0321(4) Uani 1 1 d . . . . .
H33 H 0.326022 0.382815 0.696016 0.038 Uiso 1 1 calc R U . . .
C65 C 0.21485(17) 0.76350(6) 0.65964(9) 0.0278(4) Uani 1 1 d . . . . .
H65 H 0.279601 0.742029 0.679835 0.033 Uiso 1 1 calc R U . . .
C63 C 0.1512(2) 0.83993(6) 0.61388(10) 0.0342(4) Uani 1 1 d . . . . .
H63 H 0.171419 0.870529 0.602349 0.041 Uiso 1 1 calc R U . . .
C47 C 0.46425(17) 0.62052(7) 0.94883(10) 0.0296(4) Uani 1 1 d . . . . .
H47 H 0.480555 0.631933 0.904615 0.036 Uiso 1 1 calc R U . . .
C29 C 0.71155(19) 0.55627(7) 0.91813(10) 0.0369(4) Uani 1 1 d . . . . .
H29 H 0.726392 0.545008 0.967571 0.044 Uiso 1 1 calc R U . . .
C28 C 0.77756(19) 0.59411(8) 0.90346(11) 0.0388(5) Uani 1 1 d . . . . .
H28 H 0.837701 0.608815 0.942628 0.047 Uiso 1 1 calc R U . . .
C19 C 0.28616(18) 0.67328(6) 0.39637(10) 0.0297(4) Uani 1 1 d . . . . .
H19 H 0.241403 0.652112 0.359965 0.036 Uiso 1 1 calc R U . . .
C27 C 0.75531(19) 0.61032(7) 0.83143(11) 0.0373(4) Uani 1 1 d . . . . .
H27 H 0.799674 0.636500 0.821202 0.045 Uiso 1 1 calc R U . . .
C69 C -0.31245(19) 0.66618(7) 0.53694(11) 0.0351(4) Uani 1 1 d . . . . .
H69 H -0.394982 0.660114 0.508226 0.042 Uiso 1 1 calc R U . . .
C54 C -0.0064(2) 0.50551(7) 0.86511(12) 0.0379(4) Uani 1 1 d . . . . .
H54 H -0.091249 0.507374 0.865391 0.046 Uiso 1 1 calc R U . . .
C55 C 0.0490(2) 0.46269(7) 0.86464(11) 0.0377(4) Uani 1 1 d . . . . .
H55 H 0.002568 0.435113 0.864843 0.045 Uiso 1 1 calc R U . . .
C56 C 0.1727(2) 0.46024(6) 0.86388(11) 0.0361(4) Uani 1 1 d . . . . .
H56 H 0.210985 0.430882 0.863373 0.043 Uiso 1 1 calc R U . . .
C49 C 0.5236(2) 0.61342(7) 1.08194(11) 0.0398(5) Uani 1 1 d . . . . .
H49 H 0.579434 0.620151 1.128912 0.048 Uiso 1 1 calc R U . . .
C73 C 0.61338(17) 0.73951(7) 0.75576(10) 0.0307(4) Uani 1 1 d . . . . .
C50 C 0.4200(2) 0.58677(7) 1.07794(10) 0.0380(5) Uani 1 1 d . . . . .
H50 H 0.404759 0.575065 1.122280 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4126(2) 0.73663(7) 0.50082(13) 0.0421(5) Uani 1 1 d . . . . .
H22 H 0.454597 0.758535 0.536853 0.051 Uiso 1 1 calc R U . . .
C48 C 0.54656(19) 0.63047(8) 1.01754(11) 0.0397(5) Uani 1 1 d . . . . .
H48 H 0.618181 0.648883 1.020199 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3970(2) 0.74531(7) 0.42613(13) 0.0421(5) Uani 1 1 d . . . . .
H21 H 0.429723 0.772815 0.410693 0.051 Uiso 1 1 calc R U . . .
C68 C -0.2157(2) 0.66748(7) 0.50321(11) 0.0387(5) Uani 1 1 d . . . . .
H68 H -0.231754 0.661354 0.451484 0.046 Uiso 1 1 calc R U . . .
C76 C 0.87785(19) 0.82105(7) 0.81982(14) 0.0432(5) Uani 1 1 d . . . . .
H76 H 0.940884 0.834148 0.859250 0.052 Uiso 1 1 calc R U . . .
C20 C 0.3337(2) 0.71392(7) 0.37412(12) 0.0388(5) Uani 1 1 d . . . . .
H20 H 0.322224 0.719971 0.322681 0.047 Uiso 1 1 calc R U . . .
C74 C 0.70897(17) 0.77336(6) 0.76591(11) 0.0302(4) Uani 1 1 d . . . . .
C77 C 0.8583(2) 0.83314(7) 0.74843(15) 0.0445(5) Uani 1 1 d . . . . .
H77 H 0.905989 0.855624 0.730996 0.053 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C72 Cu1 C1 173.51(7) . . ?
C74 S1 C77 92.55(11) . . ?
C1 N2 C38 122.23(13) . . ?
C1 N2 C3 111.94(12) . . ?
C3 N2 C38 125.82(13) . . ?
C1 N1 C4 123.04(12) . . ?
C1 N1 C2 111.80(12) . . ?
C2 N1 C4 125.15(12) . . ?
N2 C1 Cu1 127.41(11) . . ?
N1 C1 Cu1 128.92(11) . . ?
N1 C1 N2 103.47(12) . . ?
C5 C6 H6 119.1 . . ?
C8 C6 H6 119.1 . . ?
C8 C6 C5 121.87(14) . . ?
C38 C39 C59 120.41(13) . . ?
C40 C39 C38 117.42(14) . . ?
C40 C39 C59 122.16(14) . . ?
C71 C66 C59 123.62(15) . . ?
C67 C66 C59 117.82(14) . . ?
C67 C66 C71 118.48(16) . . ?
C5 C4 N1 119.12(13) . . ?
C5 C4 C10 122.52(13) . . ?
C10 C4 N1 118.35(13) . . ?
C6 C5 C4 117.61(14) . . ?
C6 C5 C24 120.85(13) . . ?
C4 C5 C24 121.54(13) . . ?
C6 C8 C9 118.75(14) . . ?
C6 C8 C37 120.63(14) . . ?
C9 C8 C37 120.61(14) . . ?
C4 C10 C11 120.77(13) . . ?
C9 C10 C4 117.55(13) . . ?
C9 C10 C11 121.67(13) . . ?
C5 C24 H24 106.3 . . ?
C5 C24 C25 113.82(13) . . ?
C31 C24 C5 109.44(12) . . ?
C31 C24 H24 106.3 . . ?
C31 C24 C25 114.11(13) . . ?
C25 C24 H24 106.3 . . ?
C39 C38 N2 119.16(13) . . ?
C44 C38 N2 117.92(13) . . ?
C44 C38 C39 122.87(14) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.45(13) . . ?
C3 C2 H2 126.8 . . ?
C38 C44 C45 120.88(13) . . ?
C43 C44 C38 117.43(14) . . ?
C43 C44 C45 121.63(14) . . ?
C39 C40 H40 119.3 . . ?
C42 C40 C39 121.40(14) . . ?
C42 C40 H40 119.3 . . ?
C36 C31 C24 122.55(15) . . ?
C32 C31 C24 118.94(14) . . ?
C32 C31 C36 118.47(15) . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.33(13) . . ?
C2 C3 H3 126.8 . . ?
C13 C12 C11 122.41(14) . . ?
C13 C12 C17 117.96(15) . . ?
C17 C12 C11 119.63(14) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.57(16) . . ?
C35 C36 H36 119.7 . . ?
C30 C25 C24 118.32(15) . . ?
C26 C25 C24 123.28(15) . . ?
C26 C25 C30 118.26(16) . . ?
C8 C9 C10 121.69(14) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C51 C46 C45 122.33(16) . . ?
C47 C46 C45 118.55(14) . . ?
C47 C46 C51 119.05(16) . . ?
C8 C37 H37A 109.5 . . ?
C8 C37 H37B 109.5 . . ?
C8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.83(15) . . ?
C14 C13 H13 119.6 . . ?
C10 C11 H11 106.2 . . ?
C10 C11 C18 110.25(12) . . ?
C12 C11 C10 111.81(12) . . ?
C12 C11 H11 106.2 . . ?
C12 C11 C18 115.48(13) . . ?
C18 C11 H11 106.2 . . ?
C40 C42 C58 121.44(14) . . ?
C43 C42 C40 118.94(14) . . ?
C43 C42 C58 119.58(14) . . ?
C44 C45 H45 106.5 . . ?
C46 C45 C44 110.21(13) . . ?
C46 C45 H45 106.5 . . ?
C52 C45 C44 113.89(13) . . ?
C52 C45 C46 112.80(13) . . ?
C52 C45 H45 106.5 . . ?
C53 C52 C45 122.74(15) . . ?
C53 C52 C57 118.49(16) . . ?
C57 C52 C45 118.74(15) . . ?
C61 C60 C59 122.68(15) . . ?
C61 C60 C65 118.23(15) . . ?
C65 C60 C59 118.97(15) . . ?
C39 C59 C60 113.48(13) . . ?
C39 C59 H59 105.8 . . ?
C66 C59 C39 113.08(13) . . ?
C66 C59 C60 111.97(13) . . ?
C66 C59 H59 105.8 . . ?
C60 C59 H59 105.8 . . ?
C66 C71 H71 119.7 . . ?
C70 C71 C66 120.57(16) . . ?
C70 C71 H71 119.7 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.79(17) . . ?
C68 C67 H67 119.6 . . ?
C23 C18 C11 117.31(15) . . ?
C19 C18 C11 124.33(15) . . ?
C19 C18 C23 118.35(16) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.25(16) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.77(17) . . ?
C62 C61 H61 119.6 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.58(16) . . ?
C15 C14 H14 119.7 . . ?
C44 C43 H43 119.1 . . ?
C42 C43 C44 121.86(15) . . ?
C42 C43 H43 119.1 . . ?
C76 C75 H75 122.2 . . ?
C74 C75 H75 122.2 . . ?
C74 C75 C76 115.51(19) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.41(17) . . ?
C34 C35 H35 119.8 . . ?
C73 C72 Cu1 173.77(17) . . ?
C42 C58 H58A 109.5 . . ?
C42 C58 H58B 109.5 . . ?
C42 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.69(17) . . ?
C54 C53 H53 119.7 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.80(18) . . ?
C29 C30 H30 119.6 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.89(18) . . ?
C22 C23 H23 119.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.11(16) . . ?
C17 C16 H16 119.9 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.16(16) . . ?
C33 C32 H32 119.4 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.66(17) . . ?
C33 C34 H34 120.2 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.19(16) . . ?
C16 C17 H17 119.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.69(17) . . ?
C27 C26 H26 119.7 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.44(18) . . ?
C63 C62 H62 119.8 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.00(19) . . ?
C50 C51 H51 120.0 . . ?
C71 C70 H70 119.8 . . ?
C69 C70 C71 120.32(17) . . ?
C69 C70 H70 119.8 . . ?
C52 C57 H57 119.7 . . ?
C56 C57 C52 120.70(18) . . ?
C56 C57 H57 119.7 . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.21(17) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.71(17) . . ?
C34 C33 H33 120.1 . . ?
C60 C65 H65 119.6 . . ?
C64 C65 C60 120.83(17) . . ?
C64 C65 H65 119.6 . . ?
C62 C63 C64 119.52(17) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.58(18) . . ?
C48 C47 H47 119.7 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.30(18) . . ?
C28 C29 H29 119.8 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.50(18) . . ?
C27 C28 H28 120.2 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.47(18) . . ?
C20 C19 H19 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.43(19) . . ?
C28 C27 H27 119.8 . . ?
C70 C69 H69 120.2 . . ?
C70 C69 C68 119.53(18) . . ?
C68 C69 H69 120.2 . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.19(19) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.59(18) . . ?
C56 C55 H55 120.2 . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.33(18) . . ?
C55 C56 H56 119.8 . . ?
C50 C49 H49 120.0 . . ?
C50 C49 C48 120.02(18) . . ?
C48 C49 H49 120.0 . . ?
C72 C73 C74 177.6(2) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.60(18) . . ?
C49 C50 H50 119.7 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.10(19) . . ?
C21 C22 H22 120.0 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.7(2) . . ?
C49 C48 H48 120.1 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.67(18) . . ?
C20 C21 H21 120.2 . . ?
C67 C68 C69 120.28(18) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C75 C76 H76 123.9 . . ?
C77 C76 C75 112.2(2) . . ?
C77 C76 H76 123.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.50(18) . . ?
C21 C20 H20 119.8 . . ?
C75 C74 S1 108.11(14) . . ?
C75 C74 C73 130.25(19) . . ?
C73 C74 S1 121.59(15) . . ?
S1 C77 H77 124.2 . . ?
C76 C77 S1 111.60(16) . . ?
C76 C77 H77 124.2 . . ?
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 C1 1.8873(15) . ?
Cu1 C72 1.8762(18) . ?
S1 C74 1.715(2) . ?
S1 C77 1.717(2) . ?
N2 C1 1.3605(19) . ?
N2 C38 1.4420(18) . ?
N2 C3 1.382(2) . ?
N1 C1 1.3570(19) . ?
N1 C4 1.4416(18) . ?
N1 C2 1.3860(19) . ?
C6 H6 0.9500 . ?
C6 C5 1.396(2) . ?
C6 C8 1.391(2) . ?
C39 C38 1.399(2) . ?
C39 C40 1.398(2) . ?
C39 C59 1.527(2) . ?
C66 C59 1.523(2) . ?
C66 C71 1.394(2) . ?
C66 C67 1.390(2) . ?
C4 C5 1.397(2) . ?
C4 C10 1.401(2) . ?
C5 C24 1.528(2) . ?
C8 C9 1.394(2) . ?
C8 C37 1.511(2) . ?
C10 C9 1.397(2) . ?
C10 C11 1.527(2) . ?
C24 H24 1.0000 . ?
C24 C31 1.525(2) . ?
C24 C25 1.529(2) . ?
C38 C44 1.396(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(2) . ?
C44 C45 1.528(2) . ?
C44 C43 1.393(2) . ?
C40 H40 0.9500 . ?
C40 C42 1.397(2) . ?
C31 C36 1.393(2) . ?
C31 C32 1.392(2) . ?
C3 H3 0.9500 . ?
C12 C13 1.390(2) . ?
C12 C11 1.527(2) . ?
C12 C17 1.395(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.392(2) . ?
C25 C30 1.401(2) . ?
C25 C26 1.389(3) . ?
C9 H9 0.9500 . ?
C46 C45 1.528(2) . ?
C46 C51 1.394(2) . ?
C46 C47 1.388(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(2) . ?
C11 H11 1.0000 . ?
C11 C18 1.533(2) . ?
C42 C43 1.390(2) . ?
C42 C58 1.511(2) . ?
C45 H45 1.0000 . ?
C45 C52 1.524(2) . ?
C52 C53 1.391(3) . ?
C52 C57 1.397(2) . ?
C60 C59 1.534(2) . ?
C60 C61 1.386(2) . ?
C60 C65 1.398(2) . ?
C59 H59 1.0000 . ?
C71 H71 0.9500 . ?
C71 C70 1.393(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.386(3) . ?
C18 C23 1.396(2) . ?
C18 C19 1.387(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(2) . ?
C15 C16 1.383(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.393(2) . ?
C14 H14 0.9500 . ?
C43 H43 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.381(3) . ?
C75 C74 1.378(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.384(3) . ?
C72 C73 1.189(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.394(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(3) . ?
C17 H17 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.396(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.378(3) . ?
C51 H51 0.9500 . ?
C51 C50 1.390(3) . ?
C70 H70 0.9500 . ?
C70 C69 1.378(3) . ?
C57 H57 0.9500 . ?
C57 C56 1.386(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.389(3) . ?
C64 C63 1.382(3) . ?
C33 H33 0.9500 . ?
C65 H65 0.9500 . ?
C63 H63 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.385(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C27 H27 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.388(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(3) . ?
C56 H56 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.374(3) . ?
C49 C48 1.385(3) . ?
C73 C74 1.421(3) . ?
C50 H50 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.381(3) . ?
C48 H48 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.377(3) . ?
C68 H68 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.337(3) . ?
C20 H20 0.9500 . ?
C77 H77 0.9500 . ?
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
N2 C38 C44 C45 2.6(2) . . . . ?
N2 C38 C44 C43 -179.86(14) . . . . ?
N1 C4 C5 C6 179.77(13) . . . . ?
N1 C4 C5 C24 0.2(2) . . . . ?
N1 C4 C10 C9 179.84(13) . . . . ?
N1 C4 C10 C11 0.9(2) . . . . ?
N1 C2 C3 N2 0.25(16) . . . . ?
C1 N2 C38 C39 88.86(18) . . . . ?
C1 N2 C38 C44 -88.47(18) . . . . ?
C1 N2 C3 C2 -0.15(17) . . . . ?
C1 N1 C4 C5 81.54(18) . . . . ?
C1 N1 C4 C10 -97.24(17) . . . . ?
C1 N1 C2 C3 -0.27(17) . . . . ?
C6 C5 C24 C31 -59.10(19) . . . . ?
C6 C5 C24 C25 69.90(18) . . . . ?
C6 C8 C9 C10 -0.7(2) . . . . ?
C39 C38 C44 C45 -174.57(15) . . . . ?
C39 C38 C44 C43 2.9(2) . . . . ?
C39 C40 C42 C43 1.8(3) . . . . ?
C39 C40 C42 C58 179.48(16) . . . . ?
C66 C71 C70 C69 1.4(3) . . . . ?
C66 C67 C68 C69 1.7(3) . . . . ?
C4 N1 C1 Cu1 4.1(2) . . . . ?
C4 N1 C1 N2 179.33(12) . . . . ?
C4 N1 C2 C3 -179.41(13) . . . . ?
C4 C5 C24 C31 120.50(15) . . . . ?
C4 C5 C24 C25 -110.50(16) . . . . ?
C4 C10 C9 C8 0.0(2) . . . . ?
C4 C10 C11 C12 -100.04(16) . . . . ?
C4 C10 C11 C18 130.07(15) . . . . ?
C5 C6 C8 C9 0.3(2) . . . . ?
C5 C6 C8 C37 179.04(15) . . . . ?
C5 C4 C10 C9 1.1(2) . . . . ?
C5 C4 C10 C11 -177.85(14) . . . . ?
C5 C24 C31 C36 89.35(17) . . . . ?
C5 C24 C31 C32 -88.29(17) . . . . ?
C5 C24 C25 C30 -177.29(14) . . . . ?
C5 C24 C25 C26 7.1(2) . . . . ?
C8 C6 C5 C4 0.8(2) . . . . ?
C8 C6 C5 C24 -179.58(14) . . . . ?
C10 C4 C5 C6 -1.5(2) . . . . ?
C10 C4 C5 C24 178.88(14) . . . . ?
C10 C11 C18 C23 -68.46(18) . . . . ?
C10 C11 C18 C19 110.41(18) . . . . ?
C24 C31 C36 C35 -176.24(14) . . . . ?
C24 C31 C32 C33 176.39(15) . . . . ?
C24 C25 C30 C29 -176.83(16) . . . . ?
C24 C25 C26 C27 175.95(16) . . . . ?
C38 N2 C1 Cu1 -5.7(2) . . . . ?
C38 N2 C1 N1 179.02(12) . . . . ?
C38 N2 C3 C2 -179.14(14) . . . . ?
C38 C39 C40 C42 -0.3(2) . . . . ?
C38 C39 C59 C66 93.90(17) . . . . ?
C38 C39 C59 C60 -137.16(15) . . . . ?
C38 C44 C45 C46 145.10(15) . . . . ?
C38 C44 C45 C52 -86.98(18) . . . . ?
C38 C44 C43 C42 -1.3(2) . . . . ?
C2 N1 C1 Cu1 -175.02(11) . . . . ?
C2 N1 C1 N2 0.17(16) . . . . ?
C2 N1 C4 C5 -99.42(18) . . . . ?
C2 N1 C4 C10 81.80(18) . . . . ?
C44 C45 C52 C53 -21.1(2) . . . . ?
C44 C45 C52 C57 160.69(14) . . . . ?
C40 C39 C38 N2 -179.34(14) . . . . ?
C40 C39 C38 C44 -2.2(2) . . . . ?
C40 C39 C59 C66 -85.84(19) . . . . ?
C40 C39 C59 C60 43.1(2) . . . . ?
C40 C42 C43 C44 -1.0(3) . . . . ?
C31 C24 C25 C30 -50.69(19) . . . . ?
C31 C24 C25 C26 133.71(16) . . . . ?
C31 C36 C35 C34 -0.3(2) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C3 N2 C1 Cu1 175.28(11) . . . . ?
C3 N2 C1 N1 -0.01(16) . . . . ?
C3 N2 C38 C39 -92.25(18) . . . . ?
C3 N2 C38 C44 90.42(19) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C12 C11 C18 C23 163.63(15) . . . . ?
C12 C11 C18 C19 -17.5(2) . . . . ?
C36 C31 C32 C33 -1.3(2) . . . . ?
C36 C35 C34 C33 -0.9(3) . . . . ?
C25 C24 C31 C36 -39.5(2) . . . . ?
C25 C24 C31 C32 142.87(15) . . . . ?
C25 C30 C29 C28 0.8(3) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C9 C10 C11 C12 81.05(17) . . . . ?
C9 C10 C11 C18 -48.85(19) . . . . ?
C46 C45 C52 C53 105.44(18) . . . . ?
C46 C45 C52 C57 -72.73(18) . . . . ?
C46 C51 C50 C49 -0.4(3) . . . . ?
C46 C47 C48 C49 0.7(3) . . . . ?
C37 C8 C9 C10 -179.46(14) . . . . ?
C13 C12 C11 C10 -56.25(19) . . . . ?
C13 C12 C11 C18 70.87(19) . . . . ?
C13 C12 C17 C16 -2.8(2) . . . . ?
C11 C10 C9 C8 178.97(14) . . . . ?
C11 C12 C13 C14 -177.18(15) . . . . ?
C11 C12 C17 C16 177.53(15) . . . . ?
C11 C18 C23 C22 178.13(17) . . . . ?
C11 C18 C19 C20 -177.15(16) . . . . ?
C45 C44 C43 C42 176.16(15) . . . . ?
C45 C46 C51 C50 -175.72(16) . . . . ?
C45 C46 C47 C48 175.68(16) . . . . ?
C45 C52 C53 C54 -177.42(17) . . . . ?
C45 C52 C57 C56 177.42(16) . . . . ?
C52 C53 C54 C55 -0.2(3) . . . . ?
C52 C57 C56 C55 0.3(3) . . . . ?
C60 C61 C62 C63 0.5(3) . . . . ?
C59 C39 C38 N2 0.9(2) . . . . ?
C59 C39 C38 C44 178.10(14) . . . . ?
C59 C39 C40 C42 179.48(15) . . . . ?
C59 C66 C71 C70 175.13(15) . . . . ?
C59 C66 C67 C68 -176.85(17) . . . . ?
C59 C60 C61 C62 -175.99(15) . . . . ?
C59 C60 C65 C64 175.47(15) . . . . ?
C71 C66 C59 C39 28.8(2) . . . . ?
C71 C66 C59 C60 -100.92(17) . . . . ?
C71 C66 C67 C68 0.1(3) . . . . ?
C71 C70 C69 C68 0.4(3) . . . . ?
C67 C66 C59 C39 -154.42(15) . . . . ?
C67 C66 C59 C60 75.87(18) . . . . ?
C67 C66 C71 C70 -1.6(2) . . . . ?
C18 C23 C22 C21 -0.8(3) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C15 C16 C17 C12 0.2(3) . . . . ?
C61 C60 C59 C39 -112.62(17) . . . . ?
C61 C60 C59 C66 16.9(2) . . . . ?
C61 C60 C65 C64 -0.6(2) . . . . ?
C61 C62 C63 C64 -0.3(3) . . . . ?
C14 C15 C16 C17 2.1(3) . . . . ?
C43 C44 C45 C46 -32.3(2) . . . . ?
C43 C44 C45 C52 95.64(18) . . . . ?
C75 C76 C77 S1 0.5(2) . . . . ?
C35 C34 C33 C32 1.0(3) . . . . ?
C58 C42 C43 C44 -178.71(16) . . . . ?
C53 C52 C57 C56 -0.8(3) . . . . ?
C53 C54 C55 C56 -0.3(3) . . . . ?
C30 C25 C26 C27 0.3(3) . . . . ?
C30 C29 C28 C27 0.1(3) . . . . ?
C23 C18 C19 C20 1.7(3) . . . . ?
C23 C22 C21 C20 1.4(3) . . . . ?
C16 C15 C14 C13 -1.7(3) . . . . ?
C32 C31 C36 C35 1.4(2) . . . . ?
C17 C12 C13 C14 3.2(2) . . . . ?
C17 C12 C11 C10 123.36(15) . . . . ?
C17 C12 C11 C18 -109.51(17) . . . . ?
C26 C25 C30 C29 -1.0(3) . . . . ?
C51 C46 C45 C44 102.53(17) . . . . ?
C51 C46 C45 C52 -26.0(2) . . . . ?
C51 C46 C47 C48 -1.3(3) . . . . ?
C70 C69 C68 C67 -1.9(3) . . . . ?
C57 C52 C53 C54 0.8(3) . . . . ?
C65 C60 C59 C39 71.51(18) . . . . ?
C65 C60 C59 C66 -159.00(14) . . . . ?
C65 C60 C61 C62 -0.1(2) . . . . ?
C65 C64 C63 C62 -0.3(3) . . . . ?
C63 C64 C65 C60 0.8(3) . . . . ?
C47 C46 C45 C44 -74.37(18) . . . . ?
C47 C46 C45 C52 157.11(15) . . . . ?
C47 C46 C51 C50 1.2(3) . . . . ?
C29 C28 C27 C26 -0.7(3) . . . . ?
C19 C18 C23 C22 -0.8(3) . . . . ?
C54 C55 C56 C57 0.2(3) . . . . ?
C50 C49 C48 C47 0.1(3) . . . . ?
C22 C21 C20 C19 -0.5(3) . . . . ?
C48 C49 C50 C51 -0.2(3) . . . . ?
C76 C75 C74 S1 1.7(2) . . . . ?
C76 C75 C74 C73 179.06(19) . . . . ?
C74 S1 C77 C76 0.39(17) . . . . ?
C74 C75 C76 C77 -1.4(3) . . . . ?
C77 S1 C74 C75 -1.14(15) . . . . ?
C77 S1 C74 C73 -178.79(16) . . . . ?
