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#$Date: 2024-01-04 01:19:24 +0200 (Thu, 04 Jan 2024) $
#$Revision: 288659 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570632.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_1570632
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         'C39 H41 Cu Ge N2'
_chemical_formula_sum            'C39 H41 Cu Ge N2'
_chemical_formula_weight         673.87
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                111.368(3)
_cell_angle_beta                 93.137(3)
_cell_angle_gamma                92.330(3)
_cell_formula_units_Z            2
_cell_length_a                   10.6500(4)
_cell_length_b                   11.2963(4)
_cell_length_c                   15.0976(5)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.0580
_cell_measurement_theta_min      3.3630
_cell_volume                     1685.35(11)
_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 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0734
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15653
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.292
_diffrn_reflns_theta_min         2.906
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94879
_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    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0328
_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)+(0.0405P)²+0.4146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0853
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7063
_reflns_number_total             8491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05862j2.cif
_cod_data_source_block           e21dlj07
_cod_database_code               1570632
_shelxl_version_number           2014-3
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C15(H15), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26),
 C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
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
Ge1 Ge 0.78034(2) 0.64996(2) 0.28195(2) 0.02195(6) Uani 1 1 d . . . . .
Cu1 Cu 0.57170(2) 0.69758(2) 0.29248(2) 0.02335(7) Uani 1 1 d . . . . .
N1 N 0.35445(14) 0.84788(15) 0.29092(13) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.30377(14) 0.64594(15) 0.24361(13) 0.0299(4) Uani 1 1 d . . . . .
C1 C 0.39916(16) 0.73383(17) 0.27722(13) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.21998(19) 0.8383(2) 0.2546(2) 0.0467(6) Uani 1 1 d . . . . .
H2A H 0.2117 0.8578 0.1958 0.056 Uiso 1 1 calc R U . . .
H2B H 0.1692 0.8961 0.3032 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1816(2) 0.6989(2) 0.2347(2) 0.0502(7) Uani 1 1 d . . . . .
H3A H 0.1247 0.6904 0.2820 0.060 Uiso 1 1 calc R U . . .
H3B H 0.1397 0.6566 0.1698 0.060 Uiso 1 1 calc R U . . .
C4 C 0.31167(17) 0.51039(18) 0.21275(14) 0.0276(4) Uani 1 1 d . . . . .
C5 C 0.2982(2) 0.4502(2) 0.27657(17) 0.0443(6) Uani 1 1 d . . . . .
C6 C 0.2970(3) 0.3171(2) 0.2413(2) 0.0558(7) Uani 1 1 d . . . . .
H6 H 0.2892 0.2735 0.2842 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3069(2) 0.2474(2) 0.1458(2) 0.0530(7) Uani 1 1 d . . . . .
C8 C 0.3220(2) 0.3118(2) 0.08476(18) 0.0461(6) Uani 1 1 d . . . . .
H8 H 0.3303 0.2646 0.0191 0.055 Uiso 1 1 calc R U . . .
C9 C 0.32534(19) 0.4431(2) 0.11645(15) 0.0350(5) Uani 1 1 d . . . . .
C10 C 0.2856(4) 0.5259(3) 0.38040(19) 0.0786(11) Uani 1 1 d . . . . .
H10A H 0.3577 0.5883 0.4057 0.118 Uiso 1 1 calc R U . . .
H10B H 0.2834 0.4683 0.4157 0.118 Uiso 1 1 calc R U . . .
H10C H 0.2075 0.5704 0.3874 0.118 Uiso 1 1 calc R U . . .
C11 C 0.2986(4) 0.1033(2) 0.1085(3) 0.0925(14) Uani 1 1 d . . . . .
H11A H 0.2299 0.0705 0.0583 0.139 Uiso 1 1 calc R U . . .
H11B H 0.2822 0.0741 0.1607 0.139 Uiso 1 1 calc R U . . .
H11C H 0.3783 0.0721 0.0823 0.139 Uiso 1 1 calc R U . . .
C12 C 0.3418(3) 0.5119(3) 0.04832(18) 0.0589(7) Uani 1 1 d . . . . .
H12A H 0.2681 0.5608 0.0474 0.088 Uiso 1 1 calc R U . . .
H12B H 0.3503 0.4497 -0.0159 0.088 Uiso 1 1 calc R U . . .
H12C H 0.4177 0.5700 0.0693 0.088 Uiso 1 1 calc R U . . .
C13 C 0.42907(17) 0.96528(18) 0.31417(15) 0.0280(4) Uani 1 1 d . . . . .
C14 C 0.41375(19) 1.06464(19) 0.40013(15) 0.0320(4) Uani 1 1 d . . . . .
C15 C 0.4781(2) 1.1819(2) 0.41808(16) 0.0384(5) Uani 1 1 d . . . . .
H15 H 0.4672 1.2508 0.4758 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5578(2) 1.2006(2) 0.35364(17) 0.0402(5) Uani 1 1 d . . . . .
C17 C 0.5737(2) 1.0990(2) 0.27050(16) 0.0380(5) Uani 1 1 d . . . . .
H17 H 0.6304 1.1102 0.2273 0.046 Uiso 1 1 calc R U . . .
C18 C 0.50903(19) 0.9800(2) 0.24789(15) 0.0316(4) Uani 1 1 d . . . . .
C19 C 0.3297(2) 1.0477(2) 0.47244(18) 0.0449(6) Uani 1 1 d . . . . .
H19A H 0.2424 1.0601 0.4554 0.067 Uiso 1 1 calc R U . . .
H19B H 0.3568 1.1105 0.5358 0.067 Uiso 1 1 calc R U . . .
H19C H 0.3352 0.9617 0.4731 0.067 Uiso 1 1 calc R U . . .
C20 C 0.6232(3) 1.3297(2) 0.3724(2) 0.0605(8) Uani 1 1 d . . . . .
H20A H 0.7082 1.3337 0.4020 0.091 Uiso 1 1 calc R U . . .
H20B H 0.5751 1.3963 0.4153 0.091 Uiso 1 1 calc R U . . .
H20C H 0.6285 1.3429 0.3120 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5243(2) 0.8756(2) 0.15363(16) 0.0397(5) Uani 1 1 d . . . . .
H21A H 0.5787 0.8128 0.1635 0.060 Uiso 1 1 calc R U . . .
H21B H 0.5627 0.9119 0.1108 0.060 Uiso 1 1 calc R U . . .
H21C H 0.4416 0.8339 0.1251 0.060 Uiso 1 1 calc R U . . .
C22 C 0.85917(16) 0.73363(18) 0.20173(14) 0.0245(4) Uani 1 1 d . . . . .
C23 C 0.90703(18) 0.6662(2) 0.11473(14) 0.0303(4) Uani 1 1 d . . . . .
H23 H 0.9061 0.5759 0.0934 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9563(2) 0.7279(2) 0.05827(16) 0.0403(5) Uani 1 1 d . . . . .
H24 H 0.9873 0.6796 -0.0012 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9600(2) 0.8590(2) 0.08854(17) 0.0422(5) Uani 1 1 d . . . . .
H25 H 0.9949 0.9013 0.0506 0.051 Uiso 1 1 calc R U . . .
C26 C 0.9130(2) 0.9282(2) 0.17398(17) 0.0411(5) Uani 1 1 d . . . . .
H26 H 0.9155 1.0185 0.1952 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8618(2) 0.8661(2) 0.22934(16) 0.0340(5) Uani 1 1 d . . . . .
H27 H 0.8277 0.9149 0.2874 0.041 Uiso 1 1 calc R U . . .
C28 C 0.89472(17) 0.69994(17) 0.39982(13) 0.0240(4) Uani 1 1 d . . . . .
C29 C 0.97952(19) 0.80655(19) 0.43043(14) 0.0304(4) Uani 1 1 d . . . . .
H29 H 0.9874 0.8559 0.3915 0.036 Uiso 1 1 calc R U . . .
C30 C 1.0529(2) 0.8429(2) 0.51616(16) 0.0381(5) Uani 1 1 d . . . . .
H30 H 1.1096 0.9163 0.5350 0.046 Uiso 1 1 calc R U . . .
C31 C 1.0438(2) 0.7732(2) 0.57386(16) 0.0419(5) Uani 1 1 d . . . . .
H31 H 1.0943 0.7973 0.6323 0.050 Uiso 1 1 calc R U . . .
C32 C 0.9599(3) 0.6674(2) 0.54509(18) 0.0563(7) Uani 1 1 d . . . . .
H32 H 0.9520 0.6186 0.5844 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8873(2) 0.6316(2) 0.45951(17) 0.0453(6) Uani 1 1 d . . . . .
H33 H 0.8306 0.5582 0.4411 0.054 Uiso 1 1 calc R U . . .
C34 C 0.80453(17) 0.46690(17) 0.21400(13) 0.0240(4) Uani 1 1 d . . . . .
C35 C 0.91644(19) 0.41020(18) 0.22158(15) 0.0290(4) Uani 1 1 d . . . . .
H35 H 0.9858 0.4609 0.2615 0.035 Uiso 1 1 calc R U . . .
C36 C 0.9290(2) 0.2811(2) 0.17206(16) 0.0363(5) Uani 1 1 d . . . . .
H36 H 1.0060 0.2445 0.1788 0.044 Uiso 1 1 calc R U . . .
C37 C 0.8292(2) 0.2061(2) 0.11296(15) 0.0390(5) Uani 1 1 d . . . . .
H37 H 0.8372 0.1179 0.0791 0.047 Uiso 1 1 calc R U . . .
C38 C 0.7179(2) 0.2604(2) 0.10362(15) 0.0392(5) Uani 1 1 d . . . . .
H38 H 0.6495 0.2096 0.0624 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7053(2) 0.38860(19) 0.15412(14) 0.0318(4) Uani 1 1 d . . . . .
H39 H 0.6275 0.4241 0.1479 0.038 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'
Ge Ge 0.1547 1.8001 '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'
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
C22 Ge1 Cu1 108.50(5) . . ?
C28 Ge1 Cu1 119.71(5) . . ?
C28 Ge1 C22 105.13(7) . . ?
C34 Ge1 Cu1 113.83(5) . . ?
C34 Ge1 C22 103.68(7) . . ?
C34 Ge1 C28 104.55(7) . . ?
C1 Cu1 Ge1 169.49(6) . . ?
C1 N1 C2 112.68(16) . . ?
C1 N1 C13 125.72(15) . . ?
C13 N1 C2 119.80(16) . . ?
C1 N2 C3 113.67(16) . . ?
C1 N2 C4 126.47(15) . . ?
C4 N2 C3 119.79(15) . . ?
N1 C1 Cu1 127.11(14) . . ?
N2 C1 Cu1 124.58(14) . . ?
N2 C1 N1 108.14(15) . . ?
N1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
N1 C2 C3 101.78(17) . . ?
H2A C2 H2B 109.3 . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
N2 C3 C2 102.31(16) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C5 C4 N2 119.94(19) . . ?
C5 C4 C9 122.1(2) . . ?
C9 C4 N2 117.89(18) . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 C10 120.7(2) . . ?
C6 C5 C10 121.6(2) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(2) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C11 120.8(3) . . ?
C8 C7 C6 118.6(2) . . ?
C8 C7 C11 120.6(3) . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.8(2) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C12 120.8(2) . . ?
C8 C9 C4 118.2(2) . . ?
C8 C9 C12 120.9(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 118.76(18) . . ?
C14 C13 C18 121.75(18) . . ?
C18 C13 N1 119.37(18) . . ?
C13 C14 C19 121.68(19) . . ?
C15 C14 C13 118.27(19) . . ?
C15 C14 C19 120.1(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C20 121.1(2) . . ?
C17 C16 C15 118.5(2) . . ?
C17 C16 C20 120.4(2) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(2) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 117.64(19) . . ?
C13 C18 C21 122.72(19) . . ?
C17 C18 C21 119.62(19) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Ge1 123.19(14) . . ?
C23 C22 C27 116.92(18) . . ?
C27 C22 Ge1 119.79(15) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.56(19) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.7(2) . . ?
C26 C27 H27 119.2 . . ?
C29 C28 Ge1 123.52(14) . . ?
C33 C28 Ge1 119.92(15) . . ?
C33 C28 C29 116.45(18) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.96(19) . . ?
C30 C29 H29 119.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.7(2) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(2) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.0 . . ?
C32 C33 C28 121.9(2) . . ?
C32 C33 H33 119.0 . . ?
C35 C34 Ge1 123.73(14) . . ?
C35 C34 C39 117.16(17) . . ?
C39 C34 Ge1 119.11(14) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.59(19) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.53(19) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.50(19) . . ?
C38 C39 H39 119.3 . . ?
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 Cu1 2.3078(3) . ?
Ge1 C22 1.9865(18) . ?
Ge1 C28 1.9860(19) . ?
Ge1 C34 1.9802(18) . ?
Cu1 C1 1.9185(18) . ?
N1 C1 1.340(2) . ?
N1 C2 1.490(3) . ?
N1 C13 1.435(2) . ?
N2 C1 1.330(2) . ?
N2 C3 1.473(3) . ?
N2 C4 1.437(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.526(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.377(3) . ?
C4 C9 1.393(3) . ?
C5 C6 1.400(3) . ?
C5 C10 1.504(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(4) . ?
C7 C8 1.379(4) . ?
C7 C11 1.513(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(3) . ?
C9 C12 1.512(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(3) . ?
C13 C18 1.399(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.508(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 C17 1.383(3) . ?
C16 C20 1.512(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(3) . ?
C18 C21 1.504(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.393(3) . ?
C22 C27 1.398(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(3) . ?
C28 C33 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(3) . ?
C34 C39 1.397(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(3) . ?
C39 H39 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
Ge1 C22 C23 C24 176.92(16) . . . . ?
Ge1 C22 C27 C26 -178.27(17) . . . . ?
Ge1 C28 C29 C30 176.14(16) . . . . ?
Ge1 C28 C33 C32 -176.2(2) . . . . ?
Ge1 C34 C35 C36 -179.74(15) . . . . ?
Ge1 C34 C39 C38 178.86(15) . . . . ?
N1 C2 C3 N2 -11.0(3) . . . . ?
N1 C13 C14 C15 -174.25(18) . . . . ?
N1 C13 C14 C19 5.4(3) . . . . ?
N1 C13 C18 C17 175.71(18) . . . . ?
N1 C13 C18 C21 -2.4(3) . . . . ?
N2 C4 C5 C6 175.2(2) . . . . ?
N2 C4 C5 C10 -5.0(3) . . . . ?
N2 C4 C9 C8 -174.46(18) . . . . ?
N2 C4 C9 C12 4.8(3) . . . . ?
C1 N1 C2 C3 11.4(3) . . . . ?
C1 N1 C13 C14 -118.7(2) . . . . ?
C1 N1 C13 C18 65.3(3) . . . . ?
C1 N2 C3 C2 8.6(3) . . . . ?
C1 N2 C4 C5 91.2(3) . . . . ?
C1 N2 C4 C9 -92.6(2) . . . . ?
C2 N1 C1 Cu1 168.78(17) . . . . ?
C2 N1 C1 N2 -6.5(2) . . . . ?
C2 N1 C13 C14 77.8(3) . . . . ?
C2 N1 C13 C18 -98.3(2) . . . . ?
C3 N2 C1 Cu1 -177.16(17) . . . . ?
C3 N2 C1 N1 -1.7(3) . . . . ?
C3 N2 C4 C5 -92.0(3) . . . . ?
C3 N2 C4 C9 84.1(3) . . . . ?
C4 N2 C1 Cu1 -0.3(3) . . . . ?
C4 N2 C1 N1 175.21(19) . . . . ?
C4 N2 C3 C2 -168.5(2) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C4 C9 C8 1.6(3) . . . . ?
C5 C4 C9 C12 -179.1(2) . . . . ?
C5 C6 C7 C8 1.9(4) . . . . ?
C5 C6 C7 C11 -176.8(3) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C4 -0.7(3) . . . . ?
C7 C8 C9 C12 -180.0(2) . . . . ?
C9 C4 C5 C6 -0.7(3) . . . . ?
C9 C4 C5 C10 179.1(2) . . . . ?
C10 C5 C6 C7 179.2(3) . . . . ?
C11 C7 C8 C9 177.6(2) . . . . ?
C13 N1 C1 Cu1 4.2(3) . . . . ?
C13 N1 C1 N2 -171.07(19) . . . . ?
C13 N1 C2 C3 177.0(2) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C13 C18 C17 -0.2(3) . . . . ?
C14 C13 C18 C21 -178.25(19) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C14 C15 C16 C20 177.7(2) . . . . ?
C15 C16 C17 C18 2.3(3) . . . . ?
C16 C17 C18 C13 -1.9(3) . . . . ?
C16 C17 C18 C21 176.3(2) . . . . ?
C18 C13 C14 C15 1.7(3) . . . . ?
C18 C13 C14 C19 -178.7(2) . . . . ?
C19 C14 C15 C16 179.1(2) . . . . ?
C20 C16 C17 C18 -176.1(2) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C22 C27 C26 -1.8(3) . . . . ?
C23 C24 C25 C26 -1.1(3) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C22 1.6(3) . . . . ?
C27 C22 C23 C24 0.6(3) . . . . ?
C28 C29 C30 C31 0.2(3) . . . . ?
C29 C28 C33 C32 0.1(4) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C30 C31 C32 C33 0.6(4) . . . . ?
C31 C32 C33 C28 -0.4(4) . . . . ?
C33 C28 C29 C30 0.0(3) . . . . ?
C34 C35 C36 C37 0.5(3) . . . . ?
C35 C34 C39 C38 -0.7(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -1.0(3) . . . . ?
C37 C38 C39 C34 1.3(3) . . . . ?
C39 C34 C35 C36 -0.2(3) . . . . ?
