#------------------------------------------------------------------------------
#$Date: 2024-01-04 00:19:24 +0100 (Thu 04 de Jan de 2024) $
#$Revision: 288659 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/06/1570639.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_1570639
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         'C53 H57 Cu Ge N2'
_chemical_formula_sum            'C53 H57 Cu Ge N2'
_chemical_formula_weight         858.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                 105.269(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9501(3)
_cell_length_b                   19.7103(3)
_cell_length_c                   16.1176(3)
_cell_measurement_reflns_used    16922
_cell_measurement_temperature    150.0(7)
_cell_measurement_theta_max      30.2300
_cell_measurement_theta_min      3.3340
_cell_volume                     4581.74(15)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41691
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.334
_diffrn_reflns_theta_min         2.969
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         12097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0323
_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)+(0.0314P)²+2.5004P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9547
_reflns_number_total             12097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05862j2.cif
_cod_data_source_block           e22djl09
_cod_original_cell_volume        4581.73(15)
_cod_database_code               1570639
_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.
;
_shelx_estimated_absorpt_t_max   0.753
_shelx_estimated_absorpt_t_min   0.636
_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:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39),
  C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.47423(2) 0.26814(2) 0.72034(2) 0.02125(5) Uani 1 1 d . . . . .
Cu1 Cu 0.29931(2) 0.40110(2) 0.76891(2) 0.02132(5) Uani 1 1 d . . . . .
N1 N 0.28163(10) 0.54897(7) 0.71394(9) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.16020(9) 0.50656(7) 0.73907(9) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.24885(11) 0.48996(8) 0.73901(10) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.21538(13) 0.59999(9) 0.69884(12) 0.0279(4) Uani 1 1 d . . . . .
H2 H 0.222657 0.645032 0.680664 0.033 Uiso 1 1 calc R U . . .
C3 C 0.13896(12) 0.57336(9) 0.71491(11) 0.0272(4) Uani 1 1 d . . . . .
H3 H 0.081708 0.595841 0.710578 0.033 Uiso 1 1 calc R U . . .
C4 C 0.09664(11) 0.46143(9) 0.76583(11) 0.0245(3) Uani 1 1 d . . . . .
C5 C 0.09926(13) 0.45963(10) 0.85327(12) 0.0320(4) Uani 1 1 d . . . . .
C6 C 0.03502(14) 0.41753(12) 0.87666(13) 0.0396(5) Uani 1 1 d . . . . .
H6 H 0.034837 0.414593 0.935450 0.048 Uiso 1 1 calc R U . . .
C7 C -0.02787(14) 0.38030(11) 0.81672(14) 0.0412(5) Uani 1 1 d . . . . .
H7 H -0.071191 0.352299 0.834405 0.049 Uiso 1 1 calc R U . . .
C8 C -0.02892(14) 0.38305(10) 0.73092(14) 0.0375(5) Uani 1 1 d . . . . .
H8 H -0.072589 0.356583 0.690256 0.045 Uiso 1 1 calc R U . . .
C9 C 0.03359(12) 0.42437(9) 0.70312(12) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.16930(15) 0.49978(13) 0.92054(13) 0.0441(5) Uani 1 1 d . . . . .
H10 H 0.199605 0.532744 0.889354 0.053 Uiso 1 1 calc R U . . .
C11 C 0.24409(19) 0.45474(17) 0.97303(19) 0.0815(11) Uani 1 1 d . . . . .
H11A H 0.290341 0.482482 1.013188 0.122 Uiso 1 1 calc R U . . .
H11B H 0.273933 0.430091 0.934761 0.122 Uiso 1 1 calc R U . . .
H11C H 0.216795 0.422255 1.005377 0.122 Uiso 1 1 calc R U . . .
C12 C 0.12482(19) 0.54079(14) 0.97960(16) 0.0594(7) Uani 1 1 d . . . . .
H12A H 0.098559 0.509774 1.014494 0.089 Uiso 1 1 calc R U . . .
H12B H 0.075473 0.569443 0.944766 0.089 Uiso 1 1 calc R U . . .
H12C H 0.171913 0.569450 1.017432 0.089 Uiso 1 1 calc R U . . .
C13 C 0.03286(15) 0.42709(10) 0.60885(12) 0.0365(4) Uani 1 1 d . . . . .
H13 H 0.067186 0.468896 0.600133 0.044 Uiso 1 1 calc R U . . .
C14 C 0.0848(2) 0.36616(15) 0.58578(16) 0.0670(8) Uani 1 1 d . . . . .
H14A H 0.148065 0.365285 0.623317 0.100 Uiso 1 1 calc R U . . .
H14B H 0.086934 0.369840 0.525708 0.100 Uiso 1 1 calc R U . . .
H14C H 0.052573 0.324273 0.593525 0.100 Uiso 1 1 calc R U . . .
C15 C -0.06447(19) 0.43178(14) 0.54899(15) 0.0604(7) Uani 1 1 d . . . . .
H15A H -0.099217 0.390611 0.554508 0.091 Uiso 1 1 calc R U . . .
H15B H -0.060638 0.436312 0.489477 0.091 Uiso 1 1 calc R U . . .
H15C H -0.096219 0.471423 0.564459 0.091 Uiso 1 1 calc R U . . .
C16 C 0.37574(12) 0.56193(8) 0.71065(11) 0.0246(3) Uani 1 1 d . . . . .
C17 C 0.43526(13) 0.59354(9) 0.78138(12) 0.0299(4) Uani 1 1 d . . . . .
C18 C 0.52486(14) 0.60894(11) 0.77588(14) 0.0400(5) Uani 1 1 d . . . . .
H18 H 0.567298 0.630391 0.822910 0.048 Uiso 1 1 calc R U . . .
C19 C 0.55211(15) 0.59329(11) 0.70286(15) 0.0441(5) Uani 1 1 d . . . . .
H19 H 0.613339 0.603689 0.700187 0.053 Uiso 1 1 calc R U . . .
C20 C 0.49145(14) 0.56276(11) 0.63381(14) 0.0396(5) Uani 1 1 d . . . . .
H20 H 0.511543 0.552495 0.584004 0.048 Uiso 1 1 calc R U . . .
C21 C 0.40073(13) 0.54646(9) 0.63531(12) 0.0285(4) Uani 1 1 d . . . . .
C22 C 0.40615(15) 0.61181(10) 0.86182(13) 0.0359(4) Uani 1 1 d . . . . .
H22 H 0.340208 0.597322 0.853078 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4643(2) 0.57445(14) 0.93996(15) 0.0626(7) Uani 1 1 d . . . . .
H23A H 0.457412 0.525411 0.930305 0.094 Uiso 1 1 calc R U . . .
H23B H 0.443366 0.586747 0.990707 0.094 Uiso 1 1 calc R U . . .
H23C H 0.529588 0.587071 0.949271 0.094 Uiso 1 1 calc R U . . .
C24 C 0.41059(17) 0.68841(11) 0.87597(16) 0.0490(6) Uani 1 1 d . . . . .
H24A H 0.474046 0.704302 0.881694 0.073 Uiso 1 1 calc R U . . .
H24B H 0.392249 0.699229 0.928518 0.073 Uiso 1 1 calc R U . . .
H24C H 0.368340 0.710902 0.826775 0.073 Uiso 1 1 calc R U . . .
C25 C 0.33530(14) 0.51206(10) 0.55948(12) 0.0327(4) Uani 1 1 d . . . . .
H25 H 0.271662 0.513864 0.568466 0.039 Uiso 1 1 calc R U . . .
C26 C 0.36226(17) 0.43745(11) 0.55715(15) 0.0447(5) Uani 1 1 d . . . . .
H26A H 0.426181 0.434211 0.552529 0.067 Uiso 1 1 calc R U . . .
H26B H 0.320451 0.415303 0.507387 0.067 Uiso 1 1 calc R U . . .
H26C H 0.357428 0.414976 0.610034 0.067 Uiso 1 1 calc R U . . .
C27 C 0.33187(18) 0.54774(12) 0.47437(14) 0.0492(6) Uani 1 1 d . . . . .
H27A H 0.313416 0.595164 0.477661 0.074 Uiso 1 1 calc R U . . .
H27B H 0.286714 0.524893 0.427513 0.074 Uiso 1 1 calc R U . . .
H27C H 0.393286 0.546009 0.463444 0.074 Uiso 1 1 calc R U . . .
C28 C 0.33517(11) 0.31133(8) 0.81232(11) 0.0217(3) Uani 1 1 d . . . . .
C29 C 0.39597(11) 0.26549(8) 0.79785(11) 0.0229(3) Uani 1 1 d . . . . .
H29 H 0.4053(14) 0.2235(10) 0.8318(13) 0.033(5) Uiso 1 1 d . . . . .
C30 C 0.28919(12) 0.29043(9) 0.88026(12) 0.0269(4) Uani 1 1 d . . . . .
C31 C 0.34178(15) 0.27358(11) 0.96314(13) 0.0388(5) Uani 1 1 d . . . . .
H31 H 0.407513 0.275415 0.976097 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3002(2) 0.25437(14) 1.02647(17) 0.0601(7) Uani 1 1 d . . . . .
H32 H 0.337103 0.244306 1.082724 0.072 Uiso 1 1 calc R U . . .
C33 C 0.2045(2) 0.24979(15) 1.0078(2) 0.0730(9) Uani 1 1 d . . . . .
H33 H 0.175604 0.236148 1.050997 0.088 Uiso 1 1 calc R U . . .
C34 C 0.15154(18) 0.26509(14) 0.9264(2) 0.0636(8) Uani 1 1 d . . . . .
H34 H 0.085987 0.261031 0.913374 0.076 Uiso 1 1 calc R U . . .
C35 C 0.19279(14) 0.28639(11) 0.86312(15) 0.0407(5) Uani 1 1 d . . . . .
H35 H 0.155166 0.298305 0.807796 0.049 Uiso 1 1 calc R U . . .
C36 C 0.56223(12) 0.34293(9) 0.74665(11) 0.0243(3) Uani 1 1 d . . . . .
C37 C 0.54934(14) 0.39666(10) 0.79844(13) 0.0336(4) Uani 1 1 d . . . . .
H37 H 0.494066 0.398788 0.816890 0.040 Uiso 1 1 calc R U . . .
C38 C 0.61549(16) 0.44703(11) 0.82355(15) 0.0460(5) Uani 1 1 d . . . . .
H38 H 0.605532 0.483101 0.859188 0.055 Uiso 1 1 calc R U . . .
C39 C 0.69529(16) 0.44489(12) 0.79704(14) 0.0473(6) Uani 1 1 d . . . . .
H39 H 0.740795 0.479318 0.814747 0.057 Uiso 1 1 calc R U . . .
C40 C 0.70973(14) 0.39337(13) 0.74515(14) 0.0459(6) Uani 1 1 d . . . . .
H40 H 0.764611 0.392616 0.725967 0.055 Uiso 1 1 calc R U . . .
C41 C 0.64386(13) 0.34185(11) 0.72032(12) 0.0350(4) Uani 1 1 d . . . . .
H41 H 0.654827 0.305761 0.685179 0.042 Uiso 1 1 calc R U . . .
C42 C 0.54940(11) 0.18569(8) 0.74453(11) 0.0244(3) Uani 1 1 d . . . . .
C43 C 0.59008(13) 0.16671(10) 0.82935(12) 0.0335(4) Uani 1 1 d . . . . .
H43 H 0.582930 0.195234 0.874688 0.040 Uiso 1 1 calc R U . . .
C44 C 0.64061(15) 0.10741(11) 0.84921(14) 0.0440(5) Uani 1 1 d . . . . .
H44 H 0.668435 0.096051 0.907591 0.053 Uiso 1 1 calc R U . . .
C45 C 0.65068(19) 0.06485(13) 0.78473(16) 0.0565(7) Uani 1 1 d . . . . .
H45 H 0.685098 0.023969 0.798220 0.068 Uiso 1 1 calc R U . . .
C46 C 0.6104(2) 0.08210(13) 0.70037(16) 0.0644(8) Uani 1 1 d . . . . .
H46 H 0.616411 0.052680 0.655474 0.077 Uiso 1 1 calc R U . . .
C47 C 0.56099(16) 0.14216(11) 0.68051(13) 0.0435(5) Uani 1 1 d . . . . .
H47 H 0.534592 0.153713 0.621943 0.052 Uiso 1 1 calc R U . . .
C48 C 0.40679(12) 0.26333(9) 0.59931(12) 0.0270(4) Uani 1 1 d . . . . .
C49 C 0.31860(15) 0.23530(13) 0.57550(15) 0.0466(5) Uani 1 1 d . . . . .
H49 H 0.289709 0.221909 0.618812 0.056 Uiso 1 1 calc R U . . .
C50 C 0.27168(18) 0.22644(15) 0.48948(17) 0.0629(7) Uani 1 1 d . . . . .
H50 H 0.211499 0.206850 0.474574 0.075 Uiso 1 1 calc R U . . .
C51 C 0.31209(18) 0.24591(13) 0.42603(15) 0.0537(6) Uani 1 1 d . . . . .
H51 H 0.279739 0.240121 0.367276 0.064 Uiso 1 1 calc R U . . .
C52 C 0.39932(17) 0.27378(12) 0.44760(14) 0.0445(5) Uani 1 1 d . . . . .
H52 H 0.427550 0.287175 0.403825 0.053 Uiso 1 1 calc R U . . .
C53 C 0.44629(14) 0.28235(10) 0.53377(13) 0.0345(4) Uani 1 1 d . . . . .
H53 H 0.506667 0.301626 0.548135 0.041 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
C29 Ge1 C36 111.76(7) . . ?
C29 Ge1 C42 105.29(7) . . ?
C29 Ge1 C48 113.95(7) . . ?
C36 Ge1 C42 105.43(7) . . ?
C36 Ge1 C48 113.38(7) . . ?
C48 Ge1 C42 106.14(7) . . ?
C1 Cu1 C28 169.64(7) . . ?
C1 N1 C2 112.00(14) . . ?
C1 N1 C16 126.22(14) . . ?
C2 N1 C16 121.51(14) . . ?
C1 N2 C3 112.22(14) . . ?
C1 N2 C4 124.49(13) . . ?
C3 N2 C4 123.21(14) . . ?
N1 C1 Cu1 134.84(12) . . ?
N1 C1 N2 102.72(13) . . ?
N2 C1 Cu1 122.44(11) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.68(15) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.38(15) . . ?
C2 C3 H3 126.8 . . ?
C5 C4 N2 117.96(16) . . ?
C9 C4 N2 118.53(15) . . ?
C9 C4 C5 123.45(16) . . ?
C4 C5 C10 122.52(17) . . ?
C6 C5 C4 116.65(18) . . ?
C6 C5 C10 120.82(18) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.45(19) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.68(18) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.77(19) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.00(17) . . ?
C4 C9 C13 122.20(16) . . ?
C8 C9 C13 120.79(17) . . ?
C5 C10 H10 107.4 . . ?
C5 C10 C12 112.93(19) . . ?
C11 C10 C5 111.4(2) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 110.1(2) . . ?
C12 C10 H10 107.4 . . ?
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 . . ?
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 . . ?
C9 C13 H13 107.5 . . ?
C9 C13 C14 110.22(17) . . ?
C9 C13 C15 112.97(19) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 110.8(2) . . ?
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 . . ?
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 . . ?
C17 C16 N1 117.83(15) . . ?
C17 C16 C21 123.35(16) . . ?
C21 C16 N1 118.68(16) . . ?
C16 C17 C18 117.43(17) . . ?
C16 C17 C22 122.70(17) . . ?
C18 C17 C22 119.88(18) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.59(19) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.44(19) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 116.59(18) . . ?
C16 C21 C25 122.53(16) . . ?
C20 C21 C25 120.86(17) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 111.31(18) . . ?
C17 C22 C24 110.60(17) . . ?
C23 C22 H22 107.8 . . ?
C23 C22 C24 111.28(19) . . ?
C24 C22 H22 107.8 . . ?
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 . . ?
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 . . ?
C21 C25 H25 107.8 . . ?
C21 C25 C26 109.47(17) . . ?
C21 C25 C27 112.38(17) . . ?
C26 C25 H25 107.8 . . ?
C26 C25 C27 111.54(17) . . ?
C27 C25 H25 107.8 . . ?
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 . . ?
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 . . ?
C29 C28 Cu1 133.66(13) . . ?
C29 C28 C30 113.81(15) . . ?
C30 C28 Cu1 112.42(11) . . ?
Ge1 C29 H29 111.3(12) . . ?
C28 C29 Ge1 130.44(13) . . ?
C28 C29 H29 118.2(12) . . ?
C31 C30 C28 120.86(16) . . ?
C35 C30 C28 121.34(17) . . ?
C35 C30 C31 117.79(17) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.7(2) . . ?
C35 C34 H34 119.6 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C37 C36 Ge1 120.94(13) . . ?
C37 C36 C41 117.68(17) . . ?
C41 C36 Ge1 121.18(14) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.30(19) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.28(19) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.10(19) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.60(19) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 Ge1 119.88(13) . . ?
C47 C42 Ge1 122.91(14) . . ?
C47 C42 C43 117.14(17) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.65(18) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.3 . . ?
C44 C45 C46 119.3(2) . . ?
C46 C45 H45 120.3 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(2) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 119.4 . . ?
C46 C47 C42 121.3(2) . . ?
C46 C47 H47 119.4 . . ?
C49 C48 Ge1 120.00(15) . . ?
C49 C48 C53 117.39(18) . . ?
C53 C48 Ge1 122.42(14) . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.3(2) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(2) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.8(2) . . ?
C53 C52 H52 120.1 . . ?
C48 C53 C52 121.4(2) . . ?
C48 C53 H53 119.3 . . ?
C52 C53 H53 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 C29 1.9241(16) . ?
Ge1 C36 1.9468(17) . ?
Ge1 C42 1.9557(17) . ?
Ge1 C48 1.9481(18) . ?
Cu1 C1 1.9177(16) . ?
Cu1 C28 1.9262(16) . ?
N1 C1 1.364(2) . ?
N1 C2 1.387(2) . ?
N1 C16 1.445(2) . ?
N2 C1 1.365(2) . ?
N2 C3 1.386(2) . ?
N2 C4 1.448(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.343(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(2) . ?
C4 C9 1.393(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.517(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(3) . ?
C9 C13 1.517(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.502(4) . ?
C10 C12 1.528(3) . ?
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 H13 1.0000 . ?
C13 C14 1.528(3) . ?
C13 C15 1.522(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.395(3) . ?
C16 C21 1.395(2) . ?
C17 C18 1.399(3) . ?
C17 C22 1.516(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.378(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(3) . ?
C21 C25 1.510(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.519(3) . ?
C22 C24 1.526(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.528(3) . ?
C25 C27 1.530(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.345(2) . ?
C28 C30 1.496(2) . ?
C29 H29 0.98(2) . ?
C30 C31 1.400(3) . ?
C30 C35 1.396(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(3) . ?
C36 C41 1.394(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.368(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.393(3) . ?
C42 C47 1.387(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(3) . ?
C48 C53 1.391(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.372(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.373(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(3) . ?
C53 H53 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 C36 C37 C38 174.36(16) . . . . ?
Ge1 C36 C41 C40 -175.13(15) . . . . ?
Ge1 C42 C43 C44 177.37(16) . . . . ?
Ge1 C42 C47 C46 -176.2(2) . . . . ?
Ge1 C48 C49 C50 -175.0(2) . . . . ?
Ge1 C48 C53 C52 175.15(15) . . . . ?
Cu1 C28 C29 Ge1 -2.9(3) . . . . ?
Cu1 C28 C30 C31 -120.40(16) . . . . ?
Cu1 C28 C30 C35 60.2(2) . . . . ?
N1 C2 C3 N2 -0.3(2) . . . . ?
N1 C16 C17 C18 -176.88(16) . . . . ?
N1 C16 C17 C22 2.6(2) . . . . ?
N1 C16 C21 C20 177.19(16) . . . . ?
N1 C16 C21 C25 -4.6(2) . . . . ?
N2 C4 C5 C6 177.77(16) . . . . ?
N2 C4 C5 C10 -3.6(3) . . . . ?
N2 C4 C9 C8 -177.84(16) . . . . ?
N2 C4 C9 C13 3.2(3) . . . . ?
C1 N1 C2 C3 0.3(2) . . . . ?
C1 N1 C16 C17 -95.2(2) . . . . ?
C1 N1 C16 C21 89.0(2) . . . . ?
C1 N2 C3 C2 0.2(2) . . . . ?
C1 N2 C4 C5 86.8(2) . . . . ?
C1 N2 C4 C9 -95.9(2) . . . . ?
C2 N1 C1 Cu1 179.44(14) . . . . ?
C2 N1 C1 N2 -0.19(18) . . . . ?
C2 N1 C16 C17 78.4(2) . . . . ?
C2 N1 C16 C21 -97.48(19) . . . . ?
C3 N2 C1 Cu1 -179.68(12) . . . . ?
C3 N2 C1 N1 0.01(18) . . . . ?
C3 N2 C4 C5 -89.5(2) . . . . ?
C3 N2 C4 C9 87.8(2) . . . . ?
C4 N2 C1 Cu1 3.7(2) . . . . ?
C4 N2 C1 N1 -176.65(15) . . . . ?
C4 N2 C3 C2 176.88(16) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C4 C5 C10 C11 -105.1(2) . . . . ?
C4 C5 C10 C12 130.4(2) . . . . ?
C4 C9 C13 C14 98.3(2) . . . . ?
C4 C9 C13 C15 -137.1(2) . . . . ?
C5 C4 C9 C8 -0.7(3) . . . . ?
C5 C4 C9 C13 -179.65(17) . . . . ?
C5 C6 C7 C8 0.5(3) . . . . ?
C6 C5 C10 C11 73.4(3) . . . . ?
C6 C5 C10 C12 -51.1(3) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C7 C8 C9 C4 0.7(3) . . . . ?
C7 C8 C9 C13 179.63(19) . . . . ?
C8 C9 C13 C14 -80.6(2) . . . . ?
C8 C9 C13 C15 44.0(3) . . . . ?
C9 C4 C5 C6 0.6(3) . . . . ?
C9 C4 C5 C10 179.25(18) . . . . ?
C10 C5 C6 C7 -179.1(2) . . . . ?
C16 N1 C1 Cu1 -6.5(3) . . . . ?
C16 N1 C1 N2 173.88(15) . . . . ?
C16 N1 C2 C3 -174.09(15) . . . . ?
C16 C17 C18 C19 0.1(3) . . . . ?
C16 C17 C22 C23 117.9(2) . . . . ?
C16 C17 C22 C24 -117.8(2) . . . . ?
C16 C21 C25 C26 -103.5(2) . . . . ?
C16 C21 C25 C27 132.00(19) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
C17 C16 C21 C25 179.85(16) . . . . ?
C17 C18 C19 C20 0.5(3) . . . . ?
C18 C17 C22 C23 -62.6(3) . . . . ?
C18 C17 C22 C24 61.7(2) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C19 C20 C21 C16 -0.9(3) . . . . ?
C19 C20 C21 C25 -179.15(19) . . . . ?
C20 C21 C25 C26 74.7(2) . . . . ?
C20 C21 C25 C27 -49.8(2) . . . . ?
C21 C16 C17 C18 -1.3(3) . . . . ?
C21 C16 C17 C22 178.21(17) . . . . ?
C22 C17 C18 C19 -179.34(19) . . . . ?
C28 C30 C31 C32 179.8(2) . . . . ?
C28 C30 C35 C34 178.2(2) . . . . ?
C29 C28 C30 C31 56.2(2) . . . . ?
C29 C28 C30 C35 -123.12(19) . . . . ?
C30 C28 C29 Ge1 -178.57(13) . . . . ?
C30 C31 C32 C33 1.7(4) . . . . ?
C31 C30 C35 C34 -1.2(3) . . . . ?
C31 C32 C33 C34 -0.6(5) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C33 C34 C35 C30 2.2(4) . . . . ?
C35 C30 C31 C32 -0.8(3) . . . . ?
C36 C37 C38 C39 0.4(3) . . . . ?
C37 C36 C41 C40 -0.3(3) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C38 C39 C40 C41 -1.3(3) . . . . ?
C39 C40 C41 C36 1.2(3) . . . . ?
C41 C36 C37 C38 -0.5(3) . . . . ?
C42 C43 C44 C45 -1.0(4) . . . . ?
C43 C42 C47 C46 0.5(3) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C44 C45 C46 C47 0.7(5) . . . . ?
C45 C46 C47 C42 -1.2(4) . . . . ?
C47 C42 C43 C44 0.6(3) . . . . ?
C48 C49 C50 C51 -0.4(4) . . . . ?
C49 C48 C53 C52 0.1(3) . . . . ?
C49 C50 C51 C52 0.5(4) . . . . ?
C50 C51 C52 C53 -0.2(4) . . . . ?
C51 C52 C53 C48 -0.1(3) . . . . ?
C53 C48 C49 C50 0.2(3) . . . . ?
