#------------------------------------------------------------------------------
#$Date: 2024-01-04 00:19:24 +0100 (Thu 04 de Jan de 2024) $
#$Revision: 288659 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/06/1570636.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_1570636
loop_
_publ_author_name
'Charman, Rex S. C.'
'Evans, Nick J.'
'English, Laura E.'
'Neale, Samuel E.'
'Vasko, Petra'
'Mahon, Mary F.'
'Liptrot, David J.'
_publ_section_title
;
 The structures and reactivity of NHC-supported copper(i) triphenylgermyls
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              584
_journal_page_last               593
_journal_paper_doi               10.1039/D3SC05862J
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C50 H60 Cu Ge N3 S'
_chemical_formula_sum            'C50 H60 Cu Ge N3 S'
_chemical_formula_weight         871.20
_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             2023-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.8634(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.22373(4)
_cell_length_b                   20.07164(9)
_cell_length_c                   22.27774(11)
_cell_measurement_reflns_used    45545
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.4960
_cell_measurement_theta_min      4.3930
_cell_volume                     4516.96(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64057
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.580
_diffrn_reflns_theta_min         4.017
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.114
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0349P)²+2.9518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8719
_reflns_number_total             8941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05862j2.cif
_cod_data_source_block           s22djl04
_cod_database_code               1570636
_shelx_shelxl_version_number     2019/3
_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.
;
_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:
 C25(H25), C22(H22), C13(H13), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C40(H40), C44(H44), C8(H8), C38(H38), C18(H18),
 C20(H20), C19(H19), C41(H41), C7(H7), C43(H43), C34(H34), C37(H37), C50(H50),
 C42(H42), C46(H46), C49(H49), C36(H36), C35(H35), C48(H48), C47(H47)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C23(H23A,H23B,H23C), C32(H32A,H32B,
 H32C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ge1 Ge 0.29561(2) 0.33730(2) 0.63762(2) 0.02235(6) Uani 1 1 d . . . . .
Cu1 Cu 0.51327(2) 0.46056(2) 0.72349(2) 0.02190(6) Uani 1 1 d . . . . .
S1 S 0.58805(4) 0.36386(2) 0.70416(2) 0.03134(10) Uani 1 1 d . . . . .
N1 N 0.52948(12) 0.55444(6) 0.82310(5) 0.0185(2) Uani 1 1 d . . . . .
N3 N 0.52149(12) 0.27572(6) 0.60898(6) 0.0220(2) Uani 1 1 d . . . . .
N2 N 0.55315(11) 0.60676(6) 0.74195(5) 0.0179(2) Uani 1 1 d . . . . .
C1 C 0.52269(13) 0.54559(7) 0.76213(6) 0.0181(3) Uani 1 1 d . . . . .
C16 C 0.50261(15) 0.50257(7) 0.86440(6) 0.0208(3) Uani 1 1 d . . . A 1
C4 C 0.55816(14) 0.62354(7) 0.67925(6) 0.0195(3) Uani 1 1 d . . . B 1
C2 C 0.56466(15) 0.61910(7) 0.84052(7) 0.0219(3) Uani 1 1 d . . . . .
H2 H 0.575715 0.636757 0.880547 0.026 Uiso 1 1 calc R U . . .
C3 C 0.58001(15) 0.65186(7) 0.78929(7) 0.0218(3) Uani 1 1 d . . . . .
H3 H 0.604583 0.697239 0.786222 0.026 Uiso 1 1 calc R U . . .
C5 C 0.45961(15) 0.66516(8) 0.64898(7) 0.0237(3) Uani 1 1 d . . . B 1
C28 C 0.48658(15) 0.31822(8) 0.64604(7) 0.0226(3) Uani 1 1 d . . . . .
C39 C 0.22116(17) 0.32372(8) 0.71264(7) 0.0266(3) Uani 1 1 d . . . . .
C9 C 0.66409(15) 0.59990(8) 0.65267(7) 0.0244(3) Uani 1 1 d . . . B 1
C29 C 0.66140(15) 0.25910(7) 0.60348(7) 0.0228(3) Uani 1 1 d . . . . .
C21 C 0.60965(16) 0.46858(8) 0.89731(7) 0.0260(3) Uani 1 1 d . . . A 1
C17 C 0.37054(15) 0.48922(8) 0.86980(7) 0.0237(3) Uani 1 1 d . . . A 1
C33 C 0.27100(16) 0.42747(8) 0.60419(7) 0.0264(3) Uani 1 1 d . . . . .
C25 C 0.75229(15) 0.48442(8) 0.89081(7) 0.0267(3) Uani 1 1 d . . . A 1
H25 H 0.752804 0.527983 0.869070 0.032 Uiso 1 1 calc R U . A 1
C6 C 0.46826(17) 0.68115(9) 0.58872(7) 0.0313(3) Uani 1 1 d . . . B 1
H6 H 0.402873 0.709115 0.566642 0.038 Uiso 1 1 calc R U . B 1
C40 C 0.08377(18) 0.32649(9) 0.70929(8) 0.0339(4) Uani 1 1 d . . . . .
H40 H 0.030413 0.335251 0.671302 0.041 Uiso 1 1 calc R U . . .
C22 C 0.25632(15) 0.52658(8) 0.83298(7) 0.0252(3) Uani 1 1 d . . . A 1
H22 H 0.293144 0.567229 0.815712 0.030 Uiso 1 1 calc R U . A 1
C44 C 0.29735(19) 0.30916(8) 0.76867(8) 0.0322(4) Uani 1 1 d . . . . .
H44 H 0.391096 0.307631 0.772202 0.039 Uiso 1 1 calc R U . . .
C8 C 0.66629(17) 0.61710(9) 0.59209(8) 0.0331(4) Uani 1 1 d . . . B 1
H8 H 0.735647 0.600854 0.572192 0.040 Uiso 1 1 calc R U . B 1
C45 C 0.18805(16) 0.28096(9) 0.57724(7) 0.0293(3) Uani 1 1 d . . . . .
C30 C 0.65238(17) 0.20638(8) 0.55349(7) 0.0289(3) Uani 1 1 d . . . . .
H30A H 0.613528 0.165553 0.567218 0.043 Uiso 1 1 calc R U . . .
H30B H 0.741225 0.196777 0.544371 0.043 Uiso 1 1 calc R U . . .
H30C H 0.596591 0.223023 0.516825 0.043 Uiso 1 1 calc R U . . .
C38 C 0.36940(18) 0.45723(9) 0.57684(8) 0.0334(4) Uani 1 1 d . . . . .
H38 H 0.454713 0.437440 0.580859 0.040 Uiso 1 1 calc R U . . .
C31 C 0.73789(16) 0.22946(8) 0.66191(7) 0.0270(3) Uani 1 1 d . . . . .
H31A H 0.746184 0.262979 0.694262 0.041 Uiso 1 1 calc R U . . .
H31B H 0.826255 0.215832 0.654783 0.041 Uiso 1 1 calc R U . . .
H31C H 0.690170 0.190605 0.674075 0.041 Uiso 1 1 calc R U . . .
C23 C 0.19213(17) 0.48350(9) 0.78000(8) 0.0326(4) Uani 1 1 d . . . A 1
H23A H 0.258986 0.470677 0.755017 0.049 Uiso 1 1 calc R U . A 1
H23B H 0.121571 0.508796 0.755214 0.049 Uiso 1 1 calc R U . A 1
H23C H 0.154653 0.443373 0.795775 0.049 Uiso 1 1 calc R U . A 1
C13 C 0.77954(16) 0.56259(9) 0.68884(9) 0.0324(4) Uani 1 1 d . . . B 1
H13 H 0.749534 0.544646 0.726319 0.039 Uiso 1 1 calc R U . B 1
C18 C 0.34713(17) 0.43804(9) 0.90915(8) 0.0319(4) Uani 1 1 d . . . A 1
H18 H 0.258706 0.427183 0.913626 0.038 Uiso 1 1 calc R U . A 1
C20 C 0.58021(18) 0.41821(10) 0.93614(8) 0.0365(4) Uani 1 1 d . . . A 1
H20 H 0.650331 0.393905 0.959208 0.044 Uiso 1 1 calc R U . A 1
C10 C 0.34784(16) 0.69193(9) 0.67986(7) 0.0308(4) Uani 1 1 d . . . B 1
H10 H 0.386648 0.702468 0.722789 0.037 Uiso 1 1 calc R U . B 1
C32 C 0.73244(17) 0.32046(9) 0.58314(8) 0.0314(3) Uani 1 1 d . . . . .
H32A H 0.678501 0.340294 0.547426 0.047 Uiso 1 1 calc R U . . .
H32B H 0.818466 0.307132 0.572806 0.047 Uiso 1 1 calc R U . . .
H32C H 0.745761 0.353159 0.616181 0.047 Uiso 1 1 calc R U . . .
C19 C 0.45069(19) 0.40296(10) 0.94168(8) 0.0391(4) Uani 1 1 d . . . A 1
H19 H 0.432854 0.368076 0.968080 0.047 Uiso 1 1 calc R U . A 1
C24 C 0.15396(18) 0.54930(10) 0.87212(9) 0.0369(4) Uani 1 1 d . . . A 1
H24A H 0.111850 0.510203 0.887308 0.055 Uiso 1 1 calc R U . A 1
H24B H 0.086536 0.576706 0.847591 0.055 Uiso 1 1 calc R U . A 1
H24C H 0.197981 0.575518 0.906516 0.055 Uiso 1 1 calc R U . A 1
C41 C 0.0234(2) 0.31668(11) 0.76048(9) 0.0431(5) Uani 1 1 d . . . . .
H41 H -0.069980 0.320326 0.757733 0.052 Uiso 1 1 calc R U . . .
C7 C 0.56976(19) 0.65719(10) 0.56061(8) 0.0360(4) Uani 1 1 d . . . B 1
H7 H 0.573183 0.668338 0.519439 0.043 Uiso 1 1 calc R U . B 1
C43 C 0.2364(2) 0.29686(9) 0.81952(8) 0.0421(5) Uani 1 1 d . . . . .
H43 H 0.288552 0.285197 0.857099 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1480(2) 0.45834(10) 0.59805(10) 0.0445(5) Uani 1 1 d . . . . .
H34 H 0.079890 0.439431 0.617177 0.053 Uiso 1 1 calc R U . . .
C37 C 0.3442(2) 0.51567(10) 0.54366(10) 0.0437(5) Uani 1 1 d . . . . .
H37 H 0.412800 0.535791 0.525622 0.052 Uiso 1 1 calc R U . . .
C50 C 0.14511(19) 0.21785(10) 0.59213(9) 0.0401(4) Uani 1 1 d . . . . .
H50 H 0.169300 0.201367 0.632279 0.048 Uiso 1 1 calc R U . . .
C42 C 0.1005(2) 0.30159(10) 0.81532(9) 0.0456(5) Uani 1 1 d . . . . .
H42 H 0.059808 0.294419 0.850344 0.055 Uiso 1 1 calc R U . . .
C27 C 0.83941(19) 0.49178(12) 0.95245(9) 0.0435(5) Uani 1 1 d . . . A 1
H27A H 0.846352 0.448708 0.973426 0.065 Uiso 1 1 calc R U . A 1
H27B H 0.800063 0.524588 0.976929 0.065 Uiso 1 1 calc R U . A 1
H27C H 0.927818 0.506765 0.946635 0.065 Uiso 1 1 calc R U . A 1
C26 C 0.80930(19) 0.43189(12) 0.85287(10) 0.0462(5) Uani 1 1 d . . . A 1
H26A H 0.898407 0.445247 0.846610 0.069 Uiso 1 1 calc R U . A 1
H26B H 0.752366 0.427587 0.813437 0.069 Uiso 1 1 calc R U . A 1
H26C H 0.813832 0.389014 0.874137 0.069 Uiso 1 1 calc R U . A 1
C11 C 0.24179(19) 0.63995(12) 0.68230(10) 0.0475(5) Uani 1 1 d . . . B 1
H11A H 0.196632 0.630744 0.641067 0.071 Uiso 1 1 calc R U . B 1
H11B H 0.177526 0.656510 0.707143 0.071 Uiso 1 1 calc R U . B 1
H11C H 0.282450 0.598916 0.700275 0.071 Uiso 1 1 calc R U . B 1
C46 C 0.1446(2) 0.30529(13) 0.51877(9) 0.0518(6) Uani 1 1 d . . . . .
H46 H 0.170163 0.348713 0.508198 0.062 Uiso 1 1 calc R U . . .
C49 C 0.0676(2) 0.17894(11) 0.54903(11) 0.0505(5) Uani 1 1 d . . . . .
H49 H 0.041689 0.135456 0.559263 0.061 Uiso 1 1 calc R U . . .
C36 C 0.2211(2) 0.54461(11) 0.53671(10) 0.0485(5) Uani 1 1 d . . . . .
H36 H 0.203600 0.583832 0.512961 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2876(2) 0.75615(11) 0.65156(10) 0.0462(5) Uani 1 1 d . . . B 1
H12A H 0.358039 0.788715 0.649177 0.069 Uiso 1 1 calc R U . B 1
H12B H 0.225194 0.774155 0.676659 0.069 Uiso 1 1 calc R U . B 1
H12C H 0.240810 0.746907 0.610625 0.069 Uiso 1 1 calc R U . B 1
C14 C 0.8270(3) 0.50451(13) 0.65460(12) 0.0588(6) Uani 1 1 d . . . B 1
H14A H 0.752176 0.475163 0.640162 0.088 Uiso 1 1 calc R U . B 1
H14B H 0.894356 0.479541 0.681654 0.088 Uiso 1 1 calc R U . B 1
H14C H 0.865342 0.521229 0.619798 0.088 Uiso 1 1 calc R U . B 1
C35 C 0.1233(2) 0.51637(12) 0.56440(12) 0.0548(6) Uani 1 1 d . . . . .
H35 H 0.038443 0.536687 0.560463 0.066 Uiso 1 1 calc R U . . .
C48 C 0.0278(3) 0.20385(14) 0.49069(11) 0.0632(7) Uani 1 1 d . . . . .
H48 H -0.024767 0.177152 0.461057 0.076 Uiso 1 1 calc R U . . .
C47 C 0.0645(3) 0.26706(16) 0.47584(10) 0.0724(9) Uani 1 1 d . . . . .
H47 H 0.035186 0.284451 0.436401 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8909(2) 0.61205(13) 0.70847(18) 0.0850(11) Uani 1 1 d . . . B 1
H15A H 0.925041 0.628780 0.672563 0.128 Uiso 1 1 calc R U . B 1
H15B H 0.962339 0.589830 0.735556 0.128 Uiso 1 1 calc R U . B 1
H15C H 0.857032 0.649363 0.729927 0.128 Uiso 1 1 calc R U . B 1
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'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C39 Ge1 C28 113.66(7) . . ?
C39 Ge1 C45 104.74(7) . . ?
C33 Ge1 C28 106.45(7) . . ?
C33 Ge1 C39 114.13(7) . . ?
C33 Ge1 C45 104.28(7) . . ?
C45 Ge1 C28 113.34(6) . . ?
C1 Cu1 S1 154.41(4) . . ?
C28 S1 Cu1 115.06(5) . . ?
C1 N1 C16 123.81(12) . . ?
C1 N1 C2 111.90(12) . . ?
C2 N1 C16 124.29(12) . . ?
C28 N3 C29 124.75(13) . . ?
C1 N2 C4 125.01(12) . . ?
C1 N2 C3 111.54(12) . . ?
C3 N2 C4 123.45(12) . . ?
N1 C1 Cu1 123.96(10) . . ?
N2 C1 Cu1 131.06(10) . . ?
N2 C1 N1 103.46(12) . . ?
C21 C16 N1 118.42(13) . . ?
C21 C16 C17 123.30(14) . . ?
C17 C16 N1 118.27(13) . . ?
C5 C4 N2 118.33(13) . . ?
C9 C4 N2 118.45(13) . . ?
C9 C4 C5 123.16(13) . . ?
N1 C2 H2 126.9 . . ?
C3 C2 N1 106.19(13) . . ?
C3 C2 H2 126.9 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.90(13) . . ?
C2 C3 H3 126.6 . . ?
C4 C5 C10 121.92(13) . . ?
C6 C5 C4 116.94(14) . . ?
C6 C5 C10 121.15(14) . . ?
S1 C28 Ge1 115.25(8) . . ?
N3 C28 Ge1 116.13(11) . . ?
N3 C28 S1 128.62(12) . . ?
C40 C39 Ge1 117.95(12) . . ?
C44 C39 Ge1 123.71(13) . . ?
C44 C39 C40 118.30(16) . . ?
C4 C9 C8 117.08(14) . . ?
C4 C9 C13 122.20(14) . . ?
C8 C9 C13 120.48(14) . . ?
N3 C29 C30 105.28(12) . . ?
N3 C29 C31 112.79(12) . . ?
N3 C29 C32 110.39(13) . . ?
C30 C29 C31 108.42(13) . . ?
C30 C29 C32 108.59(13) . . ?
C31 C29 C32 111.10(13) . . ?
C16 C21 C25 122.18(14) . . ?
C20 C21 C16 116.96(15) . . ?
C20 C21 C25 120.85(14) . . ?
C16 C17 C22 122.07(13) . . ?
C18 C17 C16 117.14(14) . . ?
C18 C17 C22 120.75(14) . . ?
C38 C33 Ge1 120.33(13) . . ?
C38 C33 C34 118.07(16) . . ?
C34 C33 Ge1 120.72(13) . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C27 111.72(14) . . ?
C21 C25 C26 111.27(14) . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 110.28(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.34(15) . . ?
C7 C6 H6 119.3 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.34(18) . . ?
C41 C40 H40 119.3 . . ?
C17 C22 H22 107.9 . . ?
C17 C22 C23 109.94(13) . . ?
C17 C22 C24 112.08(14) . . ?
C23 C22 H22 107.9 . . ?
C23 C22 C24 111.02(14) . . ?
C24 C22 H22 107.9 . . ?
C39 C44 H44 119.8 . . ?
C39 C44 C43 120.32(18) . . ?
C43 C44 H44 119.8 . . ?
C9 C8 H8 119.4 . . ?
C7 C8 C9 121.27(15) . . ?
C7 C8 H8 119.4 . . ?
C50 C45 Ge1 121.58(13) . . ?
C50 C45 C46 118.13(16) . . ?
C46 C45 Ge1 120.14(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.62(17) . . ?
C37 C38 H38 119.7 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C13 H13 107.9 . . ?
C9 C13 C15 108.44(15) . . ?
C14 C13 C9 113.30(17) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 111.3(2) . . ?
C15 C13 H13 107.9 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.90(15) . . ?
C19 C18 H18 119.5 . . ?
C21 C20 H20 119.4 . . ?
C19 C20 C21 121.16(16) . . ?
C19 C20 H20 119.4 . . ?
C5 C10 H10 107.0 . . ?
C5 C10 C12 113.35(15) . . ?
C11 C10 C5 111.45(15) . . ?
C11 C10 H10 107.0 . . ?
C11 C10 C12 110.64(16) . . ?
C12 C10 H10 107.0 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C19 C20 120.51(16) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.40(19) . . ?
C42 C41 H41 120.3 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.17(15) . . ?
C8 C7 H7 119.9 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.19(18) . . ?
C42 C43 H43 119.9 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.98(18) . . ?
C35 C34 H34 119.5 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.55(18) . . ?
C36 C37 H37 119.7 . . ?
C45 C50 H50 119.6 . . ?
C49 C50 C45 120.85(19) . . ?
C49 C50 H50 119.6 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.38(17) . . ?
C43 C42 H42 119.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C45 C46 H46 119.4 . . ?
C47 C46 C45 121.1(2) . . ?
C47 C46 H46 119.4 . . ?
C50 C49 H49 120.1 . . ?
C50 C49 C48 119.8(2) . . ?
C48 C49 H49 120.1 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.50(19) . . ?
C35 C36 H36 120.2 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C49 C48 H48 119.9 . . ?
C47 C48 C49 120.2(2) . . ?
C47 C48 H48 119.9 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(2) . . ?
C48 C47 H47 120.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
Ge1 C28 1.9700(15) . ?
Ge1 C39 1.9593(16) . ?
Ge1 C33 1.9585(16) . ?
Ge1 C45 1.9600(16) . ?
Cu1 S1 2.1538(4) . ?
Cu1 C1 1.9071(14) . ?
S1 C28 1.7827(15) . ?
N1 C1 1.3609(18) . ?
N1 C16 1.4435(18) . ?
N1 C2 1.3860(19) . ?
N3 C28 1.276(2) . ?
N3 C29 1.4921(19) . ?
N2 C1 1.3602(18) . ?
N2 C4 1.4455(17) . ?
N2 C3 1.3848(19) . ?
C16 C21 1.398(2) . ?
C16 C17 1.400(2) . ?
C4 C5 1.399(2) . ?
C4 C9 1.395(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(2) . ?
C3 H3 0.9500 . ?
C5 C6 1.396(2) . ?
C5 C10 1.520(2) . ?
C39 C40 1.396(2) . ?
C39 C44 1.396(2) . ?
C9 C8 1.397(2) . ?
C9 C13 1.520(2) . ?
C29 C30 1.529(2) . ?
C29 C31 1.532(2) . ?
C29 C32 1.533(2) . ?
C21 C25 1.521(2) . ?
C21 C20 1.393(2) . ?
C17 C22 1.518(2) . ?
C17 C18 1.395(2) . ?
C33 C38 1.389(2) . ?
C33 C34 1.389(3) . ?
C25 H25 1.0000 . ?
C25 C27 1.525(2) . ?
C25 C26 1.522(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.527(2) . ?
C22 C24 1.531(2) . ?
C44 H44 0.9500 . ?
C44 C43 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.378(3) . ?
C45 C50 1.397(3) . ?
C45 C46 1.398(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C37 1.389(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.514(3) . ?
C13 C15 1.523(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.383(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.512(3) . ?
C10 C12 1.523(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C19 H19 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C7 H7 0.9500 . ?
C43 H43 0.9500 . ?
C43 C42 1.381(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.374(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.388(3) . ?
C42 H42 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.390(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.375(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C35 H35 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.378(4) . ?
C47 H47 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C39 C40 C41 179.34(15) . . . . ?
Ge1 C39 C44 C43 -176.78(13) . . . . ?
Ge1 C33 C38 C37 168.48(15) . . . . ?
Ge1 C33 C34 C35 -167.85(19) . . . . ?
Ge1 C45 C50 C49 179.16(16) . . . . ?
Ge1 C45 C46 C47 -177.8(2) . . . . ?
Cu1 S1 C28 Ge1 -29.39(10) . . . . ?
Cu1 S1 C28 N3 149.68(13) . . . . ?
N1 C16 C21 C25 -0.1(2) . . . . ?
N1 C16 C21 C20 -179.15(15) . . . . ?
N1 C16 C17 C22 1.1(2) . . . . ?
N1 C16 C17 C18 178.84(14) . . . . ?
N1 C2 C3 N2 0.37(16) . . . . ?
N2 C4 C5 C6 179.15(14) . . . . ?
N2 C4 C5 C10 -0.9(2) . . . . ?
N2 C4 C9 C8 -179.84(14) . . . . ?
N2 C4 C9 C13 -5.5(2) . . . . ?
C1 N1 C16 C21 98.69(17) . . . . ?
C1 N1 C16 C17 -81.81(18) . . . . ?
C1 N1 C2 C3 0.20(17) . . . . ?
C1 N2 C4 C5 109.56(16) . . . . ?
C1 N2 C4 C9 -73.22(18) . . . . ?
C1 N2 C3 C2 -0.84(17) . . . . ?
C16 N1 C1 Cu1 -13.59(19) . . . . ?
C16 N1 C1 N2 179.09(12) . . . . ?
C16 N1 C2 C3 -179.57(13) . . . . ?
C16 C21 C25 C27 132.36(17) . . . . ?
C16 C21 C25 C26 -103.90(19) . . . . ?
C16 C21 C20 C19 -0.1(3) . . . . ?
C16 C17 C22 C23 102.04(17) . . . . ?
C16 C17 C22 C24 -133.98(16) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C4 N2 C1 Cu1 14.5(2) . . . . ?
C4 N2 C1 N1 -179.43(12) . . . . ?
C4 N2 C3 C2 179.50(13) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C4 C5 C10 C11 -78.6(2) . . . . ?
C4 C5 C10 C12 155.75(17) . . . . ?
C4 C9 C8 C7 1.7(3) . . . . ?
C4 C9 C13 C14 140.01(18) . . . . ?
C4 C9 C13 C15 -95.9(2) . . . . ?
C2 N1 C1 Cu1 166.65(10) . . . . ?
C2 N1 C1 N2 -0.68(15) . . . . ?
C2 N1 C16 C21 -81.58(19) . . . . ?
C2 N1 C16 C17 97.93(17) . . . . ?
C3 N2 C1 Cu1 -165.11(11) . . . . ?
C3 N2 C1 N1 0.92(15) . . . . ?
C3 N2 C4 C5 -70.82(19) . . . . ?
C3 N2 C4 C9 106.39(17) . . . . ?
C5 C4 C9 C8 -2.8(2) . . . . ?
C5 C4 C9 C13 171.58(15) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
C28 N3 C29 C30 -179.82(14) . . . . ?
C28 N3 C29 C31 62.14(19) . . . . ?
C28 N3 C29 C32 -62.81(19) . . . . ?
C39 C40 C41 C42 -2.3(3) . . . . ?
C39 C44 C43 C42 -2.6(3) . . . . ?
C9 C4 C5 C6 2.1(2) . . . . ?
C9 C4 C5 C10 -177.97(15) . . . . ?
C9 C8 C7 C6 -0.1(3) . . . . ?
C29 N3 C28 Ge1 173.68(11) . . . . ?
C29 N3 C28 S1 -5.4(2) . . . . ?
C21 C16 C17 C22 -179.42(15) . . . . ?
C21 C16 C17 C18 -1.7(2) . . . . ?
C21 C20 C19 C18 -0.7(3) . . . . ?
C17 C16 C21 C25 -179.62(15) . . . . ?
C17 C16 C21 C20 1.4(2) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C33 C38 C37 C36 -0.8(3) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C25 C21 C20 C19 -179.16(18) . . . . ?
C6 C5 C10 C11 101.31(19) . . . . ?
C6 C5 C10 C12 -24.3(2) . . . . ?
C40 C39 C44 C43 0.9(3) . . . . ?
C40 C41 C42 C43 0.6(3) . . . . ?
C22 C17 C18 C19 178.53(17) . . . . ?
C44 C39 C40 C41 1.5(3) . . . . ?
C44 C43 C42 C41 1.8(3) . . . . ?
C8 C9 C13 C14 -45.8(2) . . . . ?
C8 C9 C13 C15 78.2(3) . . . . ?
C45 C50 C49 C48 -2.3(3) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C38 C33 C34 C35 1.5(3) . . . . ?
C38 C37 C36 C35 1.9(4) . . . . ?
C13 C9 C8 C7 -172.73(17) . . . . ?
C18 C17 C22 C23 -75.63(19) . . . . ?
C18 C17 C22 C24 48.4(2) . . . . ?
C20 C21 C25 C27 -48.7(2) . . . . ?
C20 C21 C25 C26 75.1(2) . . . . ?
C10 C5 C6 C7 179.74(17) . . . . ?
C34 C33 C38 C37 -0.9(3) . . . . ?
C37 C36 C35 C34 -1.3(4) . . . . ?
C50 C45 C46 C47 -2.2(4) . . . . ?
C50 C49 C48 C47 -0.4(4) . . . . ?
C46 C45 C50 C49 3.6(3) . . . . ?
C49 C48 C47 C46 1.8(5) . . . . ?
