# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_e21dlj07
_database_code_depnum_ccdc_archive 'CCDC 2221285'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H41 Cu Ge N2'
_chemical_formula_sum            'C39 H41 Cu Ge N2'
_chemical_formula_weight         673.87
_chemical_melting_point          ?

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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6500(4)
_cell_length_b                   11.2963(4)
_cell_length_c                   15.0976(5)
_cell_angle_alpha                111.368(3)
_cell_angle_beta                 93.137(3)
_cell_angle_gamma                92.330(3)
_cell_volume                     1685.35(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.0580
_cell_measurement_theta_min      3.3630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7063
_reflns_number_total             8491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.040
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s22djl08
_database_code_depnum_ccdc_archive 'CCDC 2221288'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H43 Cu Ge N2'
_chemical_formula_sum            'C40 H43 Cu Ge N2'
_chemical_formula_weight         687.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   8.96160(10)
_cell_length_b                   19.74940(10)
_cell_length_c                   20.0400(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.9900(10)
_cell_angle_gamma                90
_cell_volume                     3481.76(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28457
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5210
_cell_measurement_theta_min      4.4510
_shelx_estimated_absorpt_T_max   0.871
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80645
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46335
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.543
_diffrn_reflns_theta_min         4.478
_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 0.999
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6585
_reflns_number_total             6896
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6896
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0270
_refine_ls_restrained_S_all      1.082
_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)+(0.0372P)²+1.4295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          ?
_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), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C16(H16), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.41612(2) 0.27390(2) 0.74031(2) 0.02973(6) Uani 1 1 d . . . . .
Cu1 Cu 0.52007(2) 0.37937(2) 0.73080(2) 0.02818(7) Uani 1 1 d . . . . .
N1 N 0.57911(17) 0.51235(7) 0.77885(7) 0.0353(3) Uani 1 1 d . . . . .
N2 N 0.63191(16) 0.49898(7) 0.67216(7) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.58720(17) 0.47203(8) 0.72619(7) 0.0297(3) Uani 1 1 d . . . . .
C2 C 0.6199(3) 0.58485(9) 0.78270(10) 0.0482(5) Uani 1 1 d . . . . .
H2A H 0.663955 0.597264 0.830235 0.058 Uiso 1 1 calc R U . . .
H2B H 0.527856 0.612725 0.767534 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7349(3) 0.59823(10) 0.73742(10) 0.0481(5) Uani 1 1 d . . . . .
H3A H 0.753143 0.647517 0.734869 0.058 Uiso 1 1 calc R U . . .
H3B H 0.832587 0.576003 0.756728 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6741(2) 0.57066(9) 0.66700(9) 0.0411(4) Uani 1 1 d . . . . .
H4A H 0.583966 0.597093 0.645277 0.049 Uiso 1 1 calc R U . . .
H4B H 0.752583 0.574756 0.638535 0.049 Uiso 1 1 calc R U . . .
C5 C 0.63541(18) 0.45522(8) 0.61493(7) 0.0312(3) Uani 1 1 d . . . . .
C6 C 0.50016(18) 0.44025(8) 0.57000(8) 0.0324(3) Uani 1 1 d . . . . .
C7 C 0.50690(19) 0.39588(9) 0.51676(8) 0.0359(3) Uani 1 1 d . . . . .
H7 H 0.415649 0.384804 0.486097 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6421(2) 0.36731(9) 0.50697(8) 0.0383(4) Uani 1 1 d . . . . .
C9 C 0.7748(2) 0.38371(9) 0.55222(9) 0.0398(4) Uani 1 1 d . . . . .
H9 H 0.868331 0.364580 0.545882 0.048 Uiso 1 1 calc R U . . .
C10 C 0.77405(19) 0.42744(9) 0.60659(8) 0.0362(3) Uani 1 1 d . . . . .
C11 C 0.34973(19) 0.46935(10) 0.57918(9) 0.0394(4) Uani 1 1 d . . . . .
H11A H 0.304796 0.440058 0.609541 0.059 Uiso 1 1 calc R U . . .
H11B H 0.280991 0.472155 0.534935 0.059 Uiso 1 1 calc R U . . .
H11C H 0.365678 0.514735 0.599024 0.059 Uiso 1 1 calc R U . . .
C12 C 0.6453(3) 0.31995(11) 0.44833(10) 0.0507(5) Uani 1 1 d . . . . .
H12A H 0.549508 0.294671 0.438125 0.076 Uiso 1 1 calc R U . . .
H12B H 0.730160 0.288208 0.460419 0.076 Uiso 1 1 calc R U . . .
H12C H 0.658125 0.346164 0.408289 0.076 Uiso 1 1 calc R U . . .
C13 C 0.9193(2) 0.44203(11) 0.65652(10) 0.0468(4) Uani 1 1 d . . . . .
H13A H 0.943064 0.490390 0.655288 0.070 Uiso 1 1 calc R U . . .
H13B H 1.002559 0.415583 0.644237 0.070 Uiso 1 1 calc R U . . .
H13C H 0.906424 0.429568 0.702420 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5340(2) 0.48121(8) 0.83705(8) 0.0358(3) Uani 1 1 d . . . . .
C15 C 0.3808(2) 0.47126(9) 0.83826(9) 0.0414(4) Uani 1 1 d . . . . .
C16 C 0.3438(2) 0.43961(10) 0.89544(11) 0.0495(5) Uani 1 1 d . . . . .
H16 H 0.239854 0.432194 0.897155 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4542(3) 0.41883(10) 0.94953(10) 0.0508(5) Uani 1 1 d . . . . .
C18 C 0.6049(3) 0.42845(11) 0.94596(9) 0.0504(5) Uani 1 1 d . . . . .
H18 H 0.681279 0.413776 0.982702 0.060 Uiso 1 1 calc R U . . .
C19 C 0.6484(2) 0.45908(10) 0.89001(9) 0.0438(4) Uani 1 1 d . . . . .
C20 C 0.2586(2) 0.48874(12) 0.77811(11) 0.0541(5) Uani 1 1 d . . . . .
H20A H 0.283851 0.531614 0.758287 0.081 Uiso 1 1 calc R U . . .
H20B H 0.160952 0.493226 0.792924 0.081 Uiso 1 1 calc R U . . .
H20C H 0.251386 0.452748 0.743978 0.081 Uiso 1 1 calc R U . . .
C21 C 0.4127(4) 0.38363(13) 1.01056(13) 0.0728(7) Uani 1 1 d . . . . .
H21A H 0.414977 0.334486 1.004072 0.109 Uiso 1 1 calc R U . . .
H21B H 0.310445 0.397486 1.015573 0.109 Uiso 1 1 calc R U . . .
H21C H 0.485922 0.396136 1.051543 0.109 Uiso 1 1 calc R U . . .
C22 C 0.8132(3) 0.46432(14) 0.88490(12) 0.0641(6) Uani 1 1 d . . . . .
H22A H 0.833606 0.434457 0.848622 0.096 Uiso 1 1 calc R U . . .
H22B H 0.876766 0.450751 0.928198 0.096 Uiso 1 1 calc R U . . .
H22C H 0.836794 0.511177 0.874560 0.096 Uiso 1 1 calc R U . . .
C23 C 0.19488(18) 0.27101(8) 0.73956(9) 0.0345(3) Uani 1 1 d . . . . .
C24 C 0.1401(2) 0.28692(10) 0.79807(11) 0.0447(4) Uani 1 1 d . . . . .
H24 H 0.209964 0.296251 0.838971 0.054 Uiso 1 1 calc R U . . .
C25 C -0.0159(2) 0.28942(11) 0.79783(12) 0.0542(5) Uani 1 1 d . . . . .
H25 H -0.051007 0.300293 0.838371 0.065 Uiso 1 1 calc R U . . .
C26 C -0.1185(2) 0.27622(10) 0.73918(13) 0.0537(5) Uani 1 1 d . . . . .
H26 H -0.224453 0.278089 0.739029 0.064 Uiso 1 1 calc R U . . .
C27 C -0.0670(2) 0.26015(11) 0.68015(12) 0.0526(5) Uani 1 1 d . . . . .
H27 H -0.137807 0.250778 0.639520 0.063 Uiso 1 1 calc R U . . .
C28 C 0.0881(2) 0.25775(9) 0.68038(10) 0.0423(4) Uani 1 1 d . . . . .
H28 H 0.122190 0.246906 0.639601 0.051 Uiso 1 1 calc R U . . .
C29 C 0.44081(17) 0.21146(8) 0.66577(8) 0.0322(3) Uani 1 1 d . . . . .
C30 C 0.5294(2) 0.23230(9) 0.61966(9) 0.0409(4) Uani 1 1 d . . . . .
H30 H 0.573028 0.276312 0.623948 0.049 Uiso 1 1 calc R U . . .
C31 C 0.5557(2) 0.19048(11) 0.56767(10) 0.0510(5) Uani 1 1 d . . . . .
H31 H 0.617278 0.205806 0.537015 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4928(2) 0.12683(11) 0.56035(10) 0.0507(5) Uani 1 1 d . . . . .
H32 H 0.512700 0.097715 0.525334 0.061 Uiso 1 1 calc R U . . .
C33 C 0.4011(2) 0.10541(10) 0.60385(10) 0.0480(4) Uani 1 1 d . . . . .
H33 H 0.355559 0.061824 0.598289 0.058 Uiso 1 1 calc R U . . .
C34 C 0.3749(2) 0.14740(9) 0.65585(10) 0.0417(4) Uani 1 1 d . . . . .
H34 H 0.310698 0.132183 0.685400 0.050 Uiso 1 1 calc R U . . .
C35 C 0.49837(19) 0.22657(8) 0.82735(9) 0.0353(3) Uani 1 1 d . . . . .
C36 C 0.6049(2) 0.25930(11) 0.87602(11) 0.0504(4) Uani 1 1 d . . . . .
H36 H 0.643085 0.302032 0.865424 0.060 Uiso 1 1 calc R U . . .
C37 C 0.6573(3) 0.23129(15) 0.93998(12) 0.0649(6) Uani 1 1 d . . . . .
H37 H 0.729627 0.255153 0.972328 0.078 Uiso 1 1 calc R U . . .
C38 C 0.6053(3) 0.16974(13) 0.95640(12) 0.0606(6) Uani 1 1 d . . . . .
H38 H 0.640113 0.150876 1.000210 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5019(3) 0.13529(12) 0.90894(13) 0.0597(6) Uani 1 1 d . . . . .
H39 H 0.466538 0.092047 0.919721 0.072 Uiso 1 1 calc R U . . .
C40 C 0.4488(2) 0.16348(10) 0.84510(10) 0.0470(4) Uani 1 1 d . . . . .
H40 H 0.377032 0.139076 0.812955 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3045(3) . ?
Ge1 C23 1.9807(16) . ?
Ge1 C29 1.9817(16) . ?
Ge1 C35 1.9922(17) . ?
Cu1 C1 1.9340(15) . ?
N1 C1 1.335(2) . ?
N1 C2 1.476(2) . ?
N1 C14 1.443(2) . ?
N2 C1 1.335(2) . ?
N2 C4 1.474(2) . ?
N2 C5 1.441(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.520(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.514(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.397(2) . ?
C5 C10 1.397(2) . ?
C6 C7 1.391(2) . ?
C6 C11 1.509(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(3) . ?
C8 C9 1.389(3) . ?
C8 C12 1.506(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(3) . ?
C10 C13 1.510(2) . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.392(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.400(3) . ?
C15 C20 1.506(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(3) . ?
C17 C18 1.379(3) . ?
C17 C21 1.513(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 C22 1.504(3) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.391(3) . ?
C23 C28 1.400(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(2) . ?
C29 C34 1.394(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 C40 1.392(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.393(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.365(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(3) . ?
C40 H40 0.9500 . ?

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
C23 Ge1 Cu1 116.44(4) . . ?
C23 Ge1 C29 103.40(7) . . ?
C23 Ge1 C35 101.30(7) . . ?
C29 Ge1 Cu1 113.28(5) . . ?
C29 Ge1 C35 106.98(7) . . ?
C35 Ge1 Cu1 114.11(5) . . ?
C1 Cu1 Ge1 173.48(5) . . ?
C1 N1 C2 124.73(14) . . ?
C1 N1 C14 116.78(13) . . ?
C14 N1 C2 118.42(13) . . ?
C1 N2 C4 124.09(14) . . ?
C1 N2 C5 117.51(13) . . ?
C5 N2 C4 118.38(13) . . ?
N1 C1 Cu1 117.55(11) . . ?
N1 C1 N2 118.25(14) . . ?
N2 C1 Cu1 124.07(11) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
N1 C2 C3 109.06(15) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 109.23(16) . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 C3 109.37(14) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N2 119.48(15) . . ?
C6 C5 C10 121.46(15) . . ?
C10 C5 N2 119.04(14) . . ?
C5 C6 C11 121.77(15) . . ?
C7 C6 C5 117.95(15) . . ?
C7 C6 C11 120.27(15) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.19(15) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 118.41(16) . . ?
C7 C8 C12 120.71(17) . . ?
C9 C8 C12 120.88(17) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.66(17) . . ?
C10 C9 H9 119.2 . . ?
C5 C10 C13 121.30(16) . . ?
C9 C10 C5 118.32(15) . . ?
C9 C10 C13 120.34(16) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 120.24(16) . . ?
C15 C14 C19 121.71(16) . . ?
C19 C14 N1 117.99(16) . . ?
C14 C15 C16 117.78(18) . . ?
C14 C15 C20 121.54(17) . . ?
C16 C15 C20 120.52(19) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.89(19) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C21 121.4(2) . . ?
C18 C17 C16 118.66(18) . . ?
C18 C17 C21 119.9(2) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.90(19) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C22 120.97(17) . . ?
C18 C19 C14 118.02(18) . . ?
C18 C19 C22 120.91(18) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Ge1 120.06(14) . . ?
C24 C23 C28 117.53(16) . . ?
C28 C23 Ge1 122.26(13) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.83(18) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.23(19) . . ?
C27 C28 H28 119.4 . . ?
C30 C29 Ge1 118.46(12) . . ?
C30 C29 C34 116.99(16) . . ?
C34 C29 Ge1 124.55(13) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.60(17) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.06(19) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.79(19) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.00(18) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.3 . . ?
C33 C34 C29 121.50(18) . . ?
C33 C34 H34 119.3 . . ?
C36 C35 Ge1 119.14(14) . . ?
C36 C35 C40 116.60(17) . . ?
C40 C35 Ge1 124.12(14) . . ?
C35 C36 H36 119.1 . . ?
C35 C36 C37 121.9(2) . . ?
C37 C36 H36 119.1 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.4(2) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 121.5(2) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?

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 C23 C24 C25 175.94(15) . . . . ?
Ge1 C23 C28 C27 -175.93(14) . . . . ?
Ge1 C29 C30 C31 177.86(15) . . . . ?
Ge1 C29 C34 C33 -177.85(14) . . . . ?
Ge1 C35 C36 C37 174.62(17) . . . . ?
Ge1 C35 C40 C39 -174.78(15) . . . . ?
N1 C2 C3 C4 52.2(2) . . . . ?
N1 C14 C15 C16 178.76(15) . . . . ?
N1 C14 C15 C20 3.5(3) . . . . ?
N1 C14 C19 C18 -179.43(16) . . . . ?
N1 C14 C19 C22 -3.1(3) . . . . ?
N2 C5 C6 C7 -177.67(14) . . . . ?
N2 C5 C6 C11 0.7(2) . . . . ?
N2 C5 C10 C9 178.12(14) . . . . ?
N2 C5 C10 C13 0.4(2) . . . . ?
C1 N1 C2 C3 -25.8(3) . . . . ?
C1 N1 C14 C15 -82.9(2) . . . . ?
C1 N1 C14 C19 94.35(19) . . . . ?
C1 N2 C4 C3 28.2(2) . . . . ?
C1 N2 C5 C6 79.05(19) . . . . ?
C1 N2 C5 C10 -99.46(18) . . . . ?
C2 N1 C1 Cu1 -177.58(14) . . . . ?
C2 N1 C1 N2 -1.6(3) . . . . ?
C2 N1 C14 C15 100.0(2) . . . . ?
C2 N1 C14 C19 -82.7(2) . . . . ?
C2 C3 C4 N2 -53.5(2) . . . . ?
C4 N2 C1 Cu1 176.07(13) . . . . ?
C4 N2 C1 N1 0.4(2) . . . . ?
C4 N2 C5 C6 -99.53(18) . . . . ?
C4 N2 C5 C10 81.96(19) . . . . ?
C5 N2 C1 Cu1 -2.4(2) . . . . ?
C5 N2 C1 N1 -178.10(14) . . . . ?
C5 N2 C4 C3 -153.28(16) . . . . ?
C5 C6 C7 C8 -0.7(2) . . . . ?
C6 C5 C10 C9 -0.4(2) . . . . ?
C6 C5 C10 C13 -178.06(16) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C7 C8 C12 -179.42(16) . . . . ?
C7 C8 C9 C10 0.3(3) . . . . ?
C8 C9 C10 C5 -0.2(3) . . . . ?
C8 C9 C10 C13 177.52(17) . . . . ?
C10 C5 C6 C7 0.8(2) . . . . ?
C10 C5 C6 C11 179.21(15) . . . . ?
C11 C6 C7 C8 -179.14(16) . . . . ?
C12 C8 C9 C10 179.89(17) . . . . ?
C14 N1 C1 Cu1 5.53(19) . . . . ?
C14 N1 C1 N2 -178.51(15) . . . . ?
C14 N1 C2 C3 151.04(16) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C14 C19 C18 -2.2(3) . . . . ?
C15 C14 C19 C22 174.16(19) . . . . ?
C15 C16 C17 C18 -1.4(3) . . . . ?
C15 C16 C17 C21 -178.99(19) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C14 1.0(3) . . . . ?
C17 C18 C19 C22 -175.4(2) . . . . ?
C19 C14 C15 C16 1.6(3) . . . . ?
C19 C14 C15 C20 -173.69(17) . . . . ?
C20 C15 C16 C17 175.58(18) . . . . ?
C21 C17 C18 C19 178.4(2) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C23 C28 C27 -0.2(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C23 0.3(3) . . . . ?
C28 C23 C24 C25 0.1(3) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C30 C29 C34 C33 2.3(3) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C31 C32 C33 C34 -1.4(3) . . . . ?
C32 C33 C34 C29 -0.5(3) . . . . ?
C34 C29 C30 C31 -2.3(3) . . . . ?
C35 C36 C37 C38 0.5(4) . . . . ?
C36 C35 C40 C39 1.0(3) . . . . ?
C36 C37 C38 C39 0.7(3) . . . . ?
C37 C38 C39 C40 -1.1(3) . . . . ?
C38 C39 C40 C35 0.3(3) . . . . ?
C40 C35 C36 C37 -1.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s22djl24
_database_code_depnum_ccdc_archive 'CCDC 2221291'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H46 Cu N3 O'
_chemical_formula_sum            'C40 H46 Cu N3 O'
_chemical_formula_weight         648.34
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   16.2264(3)
_cell_length_b                   10.8168(3)
_cell_length_c                   20.4792(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3594.46(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6998
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.3990
_cell_measurement_theta_min      4.0720
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23418
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.818
_diffrn_reflns_theta_min         4.087
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_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_source                   ?
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                5954
_reflns_number_total             6888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+1.1881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1468
_refine_special_details          
;
C23 and C24 were treated for 50:50 disorder with the inclusion of 
appropriate distance and ADP restraints. There is evident smearing 
of the electron density in the region of the amide ligand, which 
may be indicative of some disorder or slight pendulous behaviour 
of this ligand. This is very evident in the bond precision in 
this region of the molecule wherein treatment of the phenyl 
ring based on C35 as a rigid hexagon was effected. The C34-C35 
bond distance is long relative to what one might expect for the 
sp2-hybridised C34 and imposition of a bond-distance restraint 
had little impact on same. 

Efforts to model any disorder of the 
amide were not credible (< 10% occupancy of any putative 
second component) and, therefore, abandoned. 

While this structure affords a chemical characterisation of the compound, 
no claims will be made with respect to the metrics withing the amide 
moiety for the aforementioned reasons.
;
_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. Restrained distances
 C24-C22 \\sim C24A-C22 \\sim C23A-C22 \\sim C23-C22
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C23 \\sim C24 \\sim C23A \\sim C24A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
O1 \\sim N3 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim
C34 \\sim C35 \\sim C40: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.01 within 2A
4. Others
 Fixed Sof: H22(0.5) H22A(0.5) C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) H24C(0.5) C23A(0.5) H23D(0.5) H23E(0.5) H23F(0.5)
 C24A(0.5) H24D(0.5) H24E(0.5) H24F(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C22(H22A), C25(H25)
5.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C40(H40), C39(H39), C38(H38),
  C37(H37), C36(H36)
5.d Fitted hexagon refined as free rotating group:
 C35(C40,C39,C38,C37,C36)
5.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C),
 C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.39882(4) 0.61708(5) 0.49748(4) 0.0428(2) Uani 1 1 d . . . . .
O1 O 0.3719(3) 0.2595(4) 0.5422(3) 0.0728(13) Uani 1 1 d . U . . .
N1 N 0.4415(2) 0.8796(3) 0.51812(19) 0.0339(8) Uani 1 1 d . . . . .
N2 N 0.3246(2) 0.8535(4) 0.4729(2) 0.0386(9) Uani 1 1 d . . . . .
N3 N 0.3950(3) 0.4422(4) 0.4891(4) 0.0612(14) Uani 1 1 d . U . . .
C1 C 0.3898(2) 0.7904(4) 0.4958(3) 0.0337(8) Uani 1 1 d . . . . .
C2 C 0.4086(3) 0.9962(4) 0.5091(3) 0.0423(11) Uani 1 1 d . . . . .
H2 H 0.433247 1.072730 0.520645 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3346(3) 0.9798(4) 0.4806(3) 0.0451(12) Uani 1 1 d . . . . .
H3 H 0.296724 1.042476 0.468289 0.054 Uiso 1 1 calc R U . . .
C5 C 0.1927(3) 0.7457(5) 0.4827(3) 0.0432(12) Uani 1 1 d . . . . .
C6 C 0.1269(3) 0.6864(6) 0.4523(3) 0.0527(13) Uani 1 1 d . . . . .
H6 H 0.084054 0.651456 0.477973 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1233(3) 0.6779(7) 0.3851(3) 0.0594(15) Uani 1 1 d . . . . .
H7 H 0.077709 0.638009 0.365128 0.071 Uiso 1 1 calc R U . . .
C8 C 0.1851(3) 0.7265(7) 0.3467(3) 0.0575(14) Uani 1 1 d . . . . .
H8 H 0.182055 0.717833 0.300562 0.069 Uiso 1 1 calc R U . . .
C9 C 0.2525(3) 0.7887(6) 0.3747(3) 0.0494(12) Uani 1 1 d . . . . .
C10 C 0.1965(3) 0.7547(6) 0.5563(3) 0.0504(13) Uani 1 1 d . . . . .
H10 H 0.244753 0.807838 0.567839 0.061 Uiso 1 1 calc R U . . .
C11 C 0.2105(4) 0.6272(7) 0.5871(4) 0.0688(18) Uani 1 1 d . . . . .
H11A H 0.208847 0.634560 0.634817 0.103 Uiso 1 1 calc R U . . .
H11B H 0.264421 0.595341 0.573674 0.103 Uiso 1 1 calc R U . . .
H11C H 0.167222 0.570341 0.572621 0.103 Uiso 1 1 calc R U . . .
C12 C 0.1190(4) 0.8161(7) 0.5847(4) 0.0647(16) Uani 1 1 d . . . . .
H12A H 0.070327 0.767120 0.573017 0.097 Uiso 1 1 calc R U . . .
H12B H 0.113392 0.899706 0.566849 0.097 Uiso 1 1 calc R U . . .
H12C H 0.123728 0.820527 0.632351 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3211(4) 0.8410(7) 0.3322(3) 0.0585(15) Uani 1 1 d . . . . .
H13 H 0.356337 0.893874 0.360930 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3761(6) 0.7378(10) 0.3057(6) 0.101(3) Uani 1 1 d . . . . .
H14A H 0.344150 0.685846 0.275703 0.151 Uiso 1 1 calc R U . . .
H14B H 0.396413 0.687325 0.341969 0.151 Uiso 1 1 calc R U . . .
H14C H 0.422854 0.774138 0.282260 0.151 Uiso 1 1 calc R U . . .
C15 C 0.2880(5) 0.9238(9) 0.2779(4) 0.086(3) Uani 1 1 d . . . . .
H15A H 0.250646 0.876060 0.249957 0.129 Uiso 1 1 calc R U . . .
H15B H 0.333979 0.955126 0.251667 0.129 Uiso 1 1 calc R U . . .
H15C H 0.257950 0.993501 0.297130 0.129 Uiso 1 1 calc R U . . .
C16 C 0.5200(3) 0.8561(4) 0.5488(3) 0.0374(10) Uani 1 1 d . . . . .
C17 C 0.5261(3) 0.8757(5) 0.6163(3) 0.0439(11) Uani 1 1 d . . . . .
C18 C 0.6034(4) 0.8563(6) 0.6440(3) 0.0572(14) Uani 1 1 d . . . . .
H18 H 0.610561 0.868944 0.689543 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6706(4) 0.8187(7) 0.6063(4) 0.0620(16) Uani 1 1 d . . . . .
H19 H 0.722836 0.806105 0.626179 0.074 Uiso 1 1 calc R U . . .
C20 C 0.6612(3) 0.8001(6) 0.5410(4) 0.0579(15) Uani 1 1 d . . . . .
H20 H 0.707002 0.772566 0.516024 0.070 Uiso 1 1 calc R U . . .
C21 C 0.5858(3) 0.8203(5) 0.5095(3) 0.0442(12) Uani 1 1 d . . . . .
C22 C 0.4518(4) 0.9116(6) 0.6568(3) 0.0563(14) Uani 1 1 d D . . . .
H22 H 0.400877 0.903709 0.629593 0.068 Uiso 0.5 1 calc R U P A 3
H22A H 0.416895 0.964793 0.628012 0.068 Uiso 0.5 1 calc R U P B 4
C25 C 0.5781(4) 0.8020(7) 0.4369(3) 0.0585(15) Uani 1 1 d . . . . .
H25 H 0.521117 0.827667 0.424279 0.070 Uiso 1 1 calc R U . . .
C26 C 0.5876(6) 0.6632(10) 0.4181(5) 0.089(3) Uani 1 1 d . . . . .
H26A H 0.576358 0.652782 0.371409 0.133 Uiso 1 1 calc R U . . .
H26B H 0.548531 0.613556 0.443459 0.133 Uiso 1 1 calc R U . . .
H26C H 0.643951 0.635900 0.427612 0.133 Uiso 1 1 calc R U . . .
C27 C 0.6372(7) 0.8779(11) 0.3963(4) 0.104(4) Uani 1 1 d . . . . .
H27A H 0.693364 0.867220 0.413082 0.156 Uiso 1 1 calc R U . . .
H27B H 0.621781 0.965331 0.398790 0.156 Uiso 1 1 calc R U . . .
H27C H 0.634907 0.850264 0.350783 0.156 Uiso 1 1 calc R U . . .
C28 C 0.3675(4) 0.3886(5) 0.4293(3) 0.0524(14) Uani 1 1 d . U . . .
C29 C 0.3117(4) 0.4546(6) 0.3911(4) 0.0612(16) Uani 1 1 d . U . . .
H29 H 0.289463 0.529998 0.407087 0.073 Uiso 1 1 calc R U . . .
C30 C 0.2884(4) 0.4118(7) 0.3305(4) 0.0694(17) Uani 1 1 d . U . . .
H30 H 0.250834 0.459085 0.305211 0.083 Uiso 1 1 calc R U . . .
C31 C 0.3181(5) 0.3029(9) 0.3058(4) 0.080(2) Uani 1 1 d . U . . .
H31 H 0.301126 0.273491 0.264269 0.096 Uiso 1 1 calc R U . . .
C32 C 0.3738(5) 0.2370(7) 0.3435(4) 0.075(2) Uani 1 1 d . U . . .
H32 H 0.394851 0.161058 0.327213 0.089 Uiso 1 1 calc R U . . .
C33 C 0.3990(4) 0.2771(6) 0.4023(4) 0.0585(15) Uani 1 1 d . U . . .
H33 H 0.438307 0.230260 0.426104 0.070 Uiso 1 1 calc R U . . .
C34 C 0.3961(4) 0.3660(5) 0.5399(4) 0.0612(17) Uani 1 1 d . U . . .
C35 C 0.4301(3) 0.4239(4) 0.60496(19) 0.0629(16) Uani 1 1 d G U . . .
C40 C 0.3955(3) 0.3801(5) 0.6626(3) 0.079(2) Uani 1 1 d G U . . .
H40 H 0.349045 0.326746 0.661092 0.094 Uiso 1 1 calc R U . . .
C39 C 0.4289(4) 0.4144(6) 0.72241(19) 0.113(4) Uani 1 1 d G . . . .
H39 H 0.405252 0.384504 0.761799 0.135 Uiso 1 1 calc R U . . .
C38 C 0.4969(4) 0.4925(6) 0.7246(2) 0.087(3) Uani 1 1 d G . . . .
H38 H 0.519682 0.515969 0.765490 0.104 Uiso 1 1 calc R U . . .
C37 C 0.5314(3) 0.5363(5) 0.6670(3) 0.079(2) Uani 1 1 d G . . . .
H37 H 0.577905 0.589680 0.668476 0.095 Uiso 1 1 calc R U . . .
C36 C 0.4981(3) 0.5020(4) 0.6072(2) 0.0663(17) Uani 1 1 d G . . . .
H36 H 0.521699 0.531924 0.567769 0.080 Uiso 1 1 calc R U . . .
C41 C 0.2545(3) 0.7948(5) 0.4423(3) 0.0396(10) Uani 1 1 d . . . . .
C23 C 0.4421(12) 0.8320(17) 0.7192(7) 0.085(4) Uani 0.5 1 d D U P C 3
H23A H 0.475202 0.756621 0.714931 0.127 Uiso 0.5 1 calc R U P C 3
H23B H 0.384031 0.809732 0.724996 0.127 Uiso 0.5 1 calc R U P C 3
H23C H 0.461029 0.879234 0.757196 0.127 Uiso 0.5 1 calc R U P C 3
C24 C 0.4590(11) 1.0463(11) 0.6823(8) 0.075(4) Uani 0.5 1 d D U P C 3
H24A H 0.410174 1.066841 0.708287 0.113 Uiso 0.5 1 calc R U P C 3
H24B H 0.508418 1.054067 0.709539 0.113 Uiso 0.5 1 calc R U P C 3
H24C H 0.463058 1.103170 0.645180 0.113 Uiso 0.5 1 calc R U P C 3
C23A C 0.4006(8) 0.7932(12) 0.6699(8) 0.076(4) Uani 0.5 1 d D U P C 4
H23D H 0.395692 0.745371 0.629428 0.115 Uiso 0.5 1 calc R U P C 4
H23E H 0.345485 0.816315 0.685285 0.115 Uiso 0.5 1 calc R U P C 4
H23F H 0.428103 0.742996 0.703222 0.115 Uiso 0.5 1 calc R U P C 4
C24A C 0.4750(12) 0.9927(19) 0.7160(7) 0.089(4) Uani 0.5 1 d D U P C 4
H24D H 0.514099 0.947967 0.743810 0.133 Uiso 0.5 1 calc R U P C 4
H24E H 0.425247 1.011993 0.741214 0.133 Uiso 0.5 1 calc R U P C 4
H24F H 0.500322 1.069617 0.700696 0.133 Uiso 0.5 1 calc R U P C 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N3 1.901(5) . ?
Cu1 C1 1.880(4) . ?
O1 C34 1.218(8) . ?
N1 C1 1.358(6) . ?
N1 C2 1.382(6) . ?
N1 C16 1.443(6) . ?
N2 C1 1.343(6) . ?
N2 C3 1.384(6) . ?
N2 C41 1.446(6) . ?
N3 C28 1.424(9) . ?
N3 C34 1.328(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(7) . ?
C3 H3 0.9500 . ?
C5 C6 1.394(7) . ?
C5 C10 1.512(8) . ?
C5 C41 1.405(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(8) . ?
C9 C13 1.522(8) . ?
C9 C41 1.385(8) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(9) . ?
C10 C12 1.536(8) . ?
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(12) . ?
C13 C15 1.527(10) . ?
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 1.402(8) . ?
C16 C21 1.391(7) . ?
C17 C18 1.392(8) . ?
C17 C22 1.515(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.361(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(8) . ?
C21 C25 1.506(9) . ?
C22 H22 1.0000 . ?
C22 H22A 1.0000 . ?
C22 C23 1.548(9) . ?
C22 C24 1.553(9) . ?
C22 C23A 1.550(9) . ?
C22 C24A 1.543(9) . ?
C25 H25 1.0000 . ?
C25 C26 1.558(12) . ?
C25 C27 1.511(10) . ?
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 1.393(10) . ?
C28 C33 1.423(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.370(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.343(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.573(9) . ?
C35 C40 1.3900 . ?
C35 C36 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?

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
C1 Cu1 N3 171.1(3) . . ?
C1 N1 C2 111.4(4) . . ?
C1 N1 C16 124.5(4) . . ?
C2 N1 C16 124.1(4) . . ?
C1 N2 C3 111.7(4) . . ?
C1 N2 C41 123.2(4) . . ?
C3 N2 C41 125.1(4) . . ?
C28 N3 Cu1 119.5(5) . . ?
C34 N3 Cu1 123.1(6) . . ?
C34 N3 C28 115.1(5) . . ?
N1 C1 Cu1 130.8(3) . . ?
N2 C1 Cu1 125.1(3) . . ?
N2 C1 N1 104.0(4) . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
N2 C3 H3 126.7 . . ?
C2 C3 N2 106.5(4) . . ?
C2 C3 H3 126.7 . . ?
C6 C5 C10 120.4(5) . . ?
C6 C5 C41 117.2(5) . . ?
C41 C5 C10 122.3(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(6) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C13 120.8(6) . . ?
C41 C9 C8 116.6(5) . . ?
C41 C9 C13 122.5(5) . . ?
C5 C10 H10 107.7 . . ?
C5 C10 C11 111.0(6) . . ?
C5 C10 C12 111.8(5) . . ?
C11 C10 H10 107.7 . . ?
C11 C10 C12 110.8(5) . . ?
C12 C10 H10 107.7 . . ?
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 107.1 . . ?
C9 C13 C14 111.1(6) . . ?
C9 C13 C15 112.2(5) . . ?
C14 C13 H13 107.1 . . ?
C15 C13 H13 107.1 . . ?
C15 C13 C14 112.0(7) . . ?
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 117.7(4) . . ?
C21 C16 N1 118.3(5) . . ?
C21 C16 C17 123.9(5) . . ?
C16 C17 C22 121.5(5) . . ?
C18 C17 C16 116.3(5) . . ?
C18 C17 C22 122.2(5) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.5(6) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(6) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 116.6(6) . . ?
C16 C21 C25 123.0(5) . . ?
C20 C21 C25 120.4(5) . . ?
C17 C22 H22 109.3 . . ?
C17 C22 H22A 105.9 . . ?
C17 C22 C23 113.0(7) . . ?
C17 C22 C24 111.4(7) . . ?
C17 C22 C23A 108.0(6) . . ?
C17 C22 C24A 112.4(9) . . ?
C23 C22 H22 109.3 . . ?
C23 C22 C24 104.6(11) . . ?
C24 C22 H22 109.3 . . ?
C23A C22 H22A 105.9 . . ?
C24A C22 H22A 105.9 . . ?
C24A C22 C23A 117.7(11) . . ?
C21 C25 H25 107.1 . . ?
C21 C25 C26 111.2(6) . . ?
C21 C25 C27 114.8(6) . . ?
C26 C25 H25 107.1 . . ?
C27 C25 H25 107.1 . . ?
C27 C25 C26 109.0(7) . . ?
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 N3 118.5(5) . . ?
C29 C28 C33 116.6(6) . . ?
C33 C28 N3 124.6(6) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(6) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.7(7) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 121.1 . . ?
C30 C31 C32 117.8(7) . . ?
C32 C31 H31 121.1 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.1(7) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 H33 119.5 . . ?
C32 C33 C28 120.9(7) . . ?
C32 C33 H33 119.5 . . ?
O1 C34 N3 127.8(8) . . ?
O1 C34 C35 117.2(7) . . ?
N3 C34 C35 114.9(5) . . ?
C40 C35 C34 116.3(4) . . ?
C40 C35 C36 120.0 . . ?
C36 C35 C34 123.2(4) . . ?
C35 C40 H40 120.0 . . ?
C35 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C5 C41 N2 118.2(5) . . ?
C9 C41 N2 118.2(4) . . ?
C9 C41 C5 123.7(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 . . ?
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 . . ?
C22 C23A H23D 109.5 . . ?
C22 C23A H23E 109.5 . . ?
C22 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22 C24A H24D 109.5 . . ?
C22 C24A H24E 109.5 . . ?
C22 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N3 C28 C29 -28.4(7) . . . . ?
Cu1 N3 C28 C33 145.2(5) . . . . ?
Cu1 N3 C34 O1 158.0(6) . . . . ?
Cu1 N3 C34 C35 -19.5(7) . . . . ?
O1 C34 C35 C40 -30.4(7) . . . . ?
O1 C34 C35 C36 141.1(5) . . . . ?
N1 C2 C3 N2 -0.2(6) . . . . ?
N1 C16 C17 C18 -177.9(5) . . . . ?
N1 C16 C17 C22 4.2(7) . . . . ?
N1 C16 C21 C20 179.2(4) . . . . ?
N1 C16 C21 C25 -1.5(7) . . . . ?
N3 C28 C29 C30 174.6(6) . . . . ?
N3 C28 C33 C32 -175.4(6) . . . . ?
N3 C34 C35 C40 147.3(5) . . . . ?
N3 C34 C35 C36 -41.1(7) . . . . ?
C1 N1 C2 C3 0.1(6) . . . . ?
C1 N1 C16 C17 -107.4(6) . . . . ?
C1 N1 C16 C21 75.0(6) . . . . ?
C1 N2 C3 C2 0.3(6) . . . . ?
C1 N2 C41 C5 82.6(6) . . . . ?
C1 N2 C41 C9 -96.6(7) . . . . ?
C2 N1 C1 Cu1 -177.5(4) . . . . ?
C2 N1 C1 N2 0.0(6) . . . . ?
C2 N1 C16 C17 71.0(6) . . . . ?
C2 N1 C16 C21 -106.5(5) . . . . ?
C3 N2 C1 Cu1 177.5(4) . . . . ?
C3 N2 C1 N1 -0.2(6) . . . . ?
C3 N2 C41 C5 -99.4(6) . . . . ?
C3 N2 C41 C9 81.4(7) . . . . ?
C5 C6 C7 C8 0.7(10) . . . . ?
C6 C5 C10 C11 68.3(7) . . . . ?
C6 C5 C10 C12 -56.0(7) . . . . ?
C6 C5 C41 N2 -178.2(5) . . . . ?
C6 C5 C41 C9 1.0(8) . . . . ?
C6 C7 C8 C9 -1.5(11) . . . . ?
C7 C8 C9 C13 179.3(6) . . . . ?
C7 C8 C9 C41 1.9(9) . . . . ?
C8 C9 C13 C14 -73.7(9) . . . . ?
C8 C9 C13 C15 52.5(10) . . . . ?
C8 C9 C41 N2 177.5(5) . . . . ?
C8 C9 C41 C5 -1.7(8) . . . . ?
C10 C5 C6 C7 -179.9(6) . . . . ?
C10 C5 C41 N2 1.3(7) . . . . ?
C10 C5 C41 C9 -179.6(5) . . . . ?
C13 C9 C41 N2 0.2(8) . . . . ?
C13 C9 C41 C5 -179.0(5) . . . . ?
C16 N1 C1 Cu1 1.1(8) . . . . ?
C16 N1 C1 N2 178.7(4) . . . . ?
C16 N1 C2 C3 -178.5(5) . . . . ?
C16 C17 C18 C19 -0.4(9) . . . . ?
C16 C17 C22 C23 131.4(11) . . . . ?
C16 C17 C22 C24 -111.2(9) . . . . ?
C16 C17 C22 C23A 79.0(9) . . . . ?
C16 C17 C22 C24A -149.4(11) . . . . ?
C16 C21 C25 C26 -111.7(6) . . . . ?
C16 C21 C25 C27 123.9(8) . . . . ?
C17 C16 C21 C20 1.8(7) . . . . ?
C17 C16 C21 C25 -178.9(5) . . . . ?
C17 C18 C19 C20 -0.1(11) . . . . ?
C18 C17 C22 C23 -46.5(12) . . . . ?
C18 C17 C22 C24 70.9(10) . . . . ?
C18 C17 C22 C23A -98.8(9) . . . . ?
C18 C17 C22 C24A 32.8(12) . . . . ?
C18 C19 C20 C21 1.5(10) . . . . ?
C19 C20 C21 C16 -2.3(9) . . . . ?
C19 C20 C21 C25 178.4(6) . . . . ?
C20 C21 C25 C26 67.6(7) . . . . ?
C20 C21 C25 C27 -56.8(10) . . . . ?
C21 C16 C17 C18 -0.5(7) . . . . ?
C21 C16 C17 C22 -178.4(5) . . . . ?
C22 C17 C18 C19 177.5(6) . . . . ?
C28 N3 C34 O1 -5.0(10) . . . . ?
C28 N3 C34 C35 177.5(4) . . . . ?
C28 C29 C30 C31 0.8(11) . . . . ?
C29 C28 C33 C32 -1.7(9) . . . . ?
C29 C30 C31 C32 -0.9(12) . . . . ?
C30 C31 C32 C33 -0.3(12) . . . . ?
C31 C32 C33 C28 1.6(11) . . . . ?
C33 C28 C29 C30 0.5(9) . . . . ?
C34 N3 C28 C29 135.2(6) . . . . ?
C34 N3 C28 C33 -51.2(8) . . . . ?
C34 C35 C40 C39 171.8(4) . . . . ?
C34 C35 C36 C37 -171.2(4) . . . . ?
C35 C40 C39 C38 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C41 N2 C1 Cu1 -4.2(8) . . . . ?
C41 N2 C1 N1 178.1(4) . . . . ?
C41 N2 C3 C2 -177.9(5) . . . . ?
C41 C5 C6 C7 -0.4(9) . . . . ?
C41 C5 C10 C11 -111.2(6) . . . . ?
C41 C5 C10 C12 124.6(6) . . . . ?
C41 C9 C13 C14 103.5(8) . . . . ?
C41 C9 C13 C15 -130.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT369_s22djl24            
;
PROBLEM: Long C(sp2)-C(sp2) Bond C34 - C35 . 1.57 Ang. 
RESPONSE: There is evident smearing 
of the electron density in the region of the amide ligand, which 
may be indicative of some disorder or slight pendulous behaviour 
of this ligand. This is very evident in the bond precision in 
this region of the molecule wherein treatment of the phenyl 
ring based on C35 as a rigid hexagon was effected. The C34-C35 
bond distance is indeed 'long' relative to expectation for the 
sp2-hybridised C34 - and imposition of a bond-distance restraint 
had little impact on same (so it was omitted). 

Efforts to model any disorder of the 
amide were not credible (< 10% occupancy of any putative 
second component) and, therefore, abandoned. 

This structure affords a chemical characterisation of the compound, 
no claims will be made with respect to the metrics withing the amide 
moiety for the aforementioned reasons.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s22djl20
_database_code_depnum_ccdc_archive 'CCDC 2221290'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C46 H51 Cu Ge N2 S2)'
_chemical_formula_sum            'C92 H102 Cu2 Ge2 N4 S4'
_chemical_formula_weight         1664.27
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1905(5)
_cell_length_b                   18.6418(7)
_cell_length_c                   20.1369(10)
_cell_angle_alpha                66.024(4)
_cell_angle_beta                 81.401(3)
_cell_angle_gamma                69.363(4)
_cell_volume                     4233.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14106
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.4580
_cell_measurement_theta_min      4.2670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.656
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77445
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.044
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31199
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.627
_diffrn_reflns_theta_min         3.581
_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 0.977
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14071
_reflns_number_total             16439
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.597
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         16439
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.017
_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)+(0.0428P)²+2.8491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_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. Restrained distances
 C74-S4 \\sim C74-S4A
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
S4 \\sim S4A: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.005 within 2A
4. Others
 Fixed Sof: S4(0.6) S4A(0.4)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C56(H56), C59(H59), C68(H68), C71(H71)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C48(H48), C49(H49), C52(H52), C53(H53), C54(H54), C64(H64), C65(H65), C66(H66),
  C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92)
5.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), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.71227(2) 0.60814(2) 0.24262(2) 0.02503(7) Uani 1 1 d . . . . .
Cu1 Cu 1.01502(3) 0.36395(2) 0.23427(2) 0.03238(9) Uani 1 1 d . . . . .
S1 S 0.84214(5) 0.43259(4) 0.23820(3) 0.03195(12) Uani 1 1 d . . . . .
S2 S 0.96440(5) 0.54201(5) 0.23118(4) 0.03880(14) Uani 1 1 d . . . . .
N1 N 1.19188(17) 0.28058(12) 0.16024(10) 0.0287(4) Uani 1 1 d . . . . .
N2 N 1.22403(15) 0.22387(11) 0.27411(10) 0.0241(4) Uani 1 1 d . . . . .
C1 C 1.15144(19) 0.28772(14) 0.22413(12) 0.0261(4) Uani 1 1 d . . . . .
C2 C 1.2862(2) 0.21377(15) 0.17026(13) 0.0320(5) Uani 1 1 d . . . . .
H2 H 1.328523 0.196624 0.133573 0.038 Uiso 1 1 calc R U . . .
C3 C 1.3061(2) 0.17803(15) 0.24171(13) 0.0299(5) Uani 1 1 d . . . . .
H3 H 1.365042 0.130411 0.265563 0.036 Uiso 1 1 calc R U . . .
C4 C 1.21664(18) 0.20176(14) 0.35187(12) 0.0249(4) Uani 1 1 d . . . . .
C5 C 1.1624(2) 0.14524(15) 0.39296(13) 0.0298(5) Uani 1 1 d . . . . .
C6 C 1.1615(2) 0.12137(17) 0.46822(14) 0.0392(6) Uani 1 1 d . . . . .
H6 H 1.124091 0.083963 0.497834 0.047 Uiso 1 1 calc R U . . .
C7 C 1.2140(3) 0.15102(18) 0.50049(14) 0.0431(6) Uani 1 1 d . . . . .
H7 H 1.213236 0.133273 0.551906 0.052 Uiso 1 1 calc R U . . .
C8 C 1.2674(2) 0.20629(18) 0.45849(14) 0.0374(6) Uani 1 1 d . . . . .
H8 H 1.302733 0.226528 0.481423 0.045 Uiso 1 1 calc R U . . .
C9 C 1.27060(19) 0.23307(15) 0.38279(13) 0.0293(5) Uani 1 1 d . . . . .
C10 C 1.1065(2) 0.11066(16) 0.35813(16) 0.0371(6) Uani 1 1 d . . . . .
H10 H 1.132077 0.124358 0.306506 0.044 Uiso 1 1 calc R U . . .
C11 C 0.9849(3) 0.1521(2) 0.3567(3) 0.0724(12) Uani 1 1 d . . . . .
H11A H 0.951131 0.130997 0.331593 0.109 Uiso 1 1 calc R U . . .
H11B H 0.967855 0.212190 0.331057 0.109 Uiso 1 1 calc R U . . .
H11C H 0.956866 0.139808 0.406640 0.109 Uiso 1 1 calc R U . . .
C12 C 1.1368(3) 0.01673(19) 0.3943(2) 0.0573(9) Uani 1 1 d . . . . .
H12A H 1.108667 0.001215 0.444209 0.086 Uiso 1 1 calc R U . . .
H12B H 1.215881 -0.008087 0.394959 0.086 Uiso 1 1 calc R U . . .
H12C H 1.105539 -0.003450 0.366954 0.086 Uiso 1 1 calc R U . . .
C13 C 1.3280(2) 0.29498(19) 0.33696(15) 0.0398(6) Uani 1 1 d . . . . .
H13 H 1.349124 0.287462 0.289819 0.048 Uiso 1 1 calc R U . . .
C14 C 1.2509(3) 0.3833(2) 0.3201(2) 0.0637(10) Uani 1 1 d . . . . .
H14A H 1.228069 0.392069 0.365571 0.096 Uiso 1 1 calc R U . . .
H14B H 1.187252 0.391617 0.294837 0.096 Uiso 1 1 calc R U . . .
H14C H 1.287985 0.422799 0.289127 0.096 Uiso 1 1 calc R U . . .
C15 C 1.4307(2) 0.2827(2) 0.37197(19) 0.0472(7) Uani 1 1 d . . . . .
H15A H 1.470812 0.317522 0.336664 0.071 Uiso 1 1 calc R U . . .
H15B H 1.476074 0.224351 0.387524 0.071 Uiso 1 1 calc R U . . .
H15C H 1.411343 0.298431 0.414245 0.071 Uiso 1 1 calc R U . . .
C16 C 1.1463(2) 0.33655(15) 0.08963(12) 0.0300(5) Uani 1 1 d . . . . .
C17 C 1.0583(2) 0.32676(16) 0.06686(13) 0.0337(5) Uani 1 1 d . . . . .
C18 C 1.0211(2) 0.37948(17) -0.00361(14) 0.0380(6) Uani 1 1 d . . . . .
H18 H 0.962205 0.374617 -0.021515 0.046 Uiso 1 1 calc R U . . .
C19 C 1.0681(2) 0.43838(16) -0.04771(13) 0.0365(6) Uani 1 1 d . . . . .
H19 H 1.040985 0.473546 -0.095291 0.044 Uiso 1 1 calc R U . . .
C20 C 1.1541(2) 0.44677(16) -0.02345(13) 0.0359(6) Uani 1 1 d . . . . .
H20 H 1.185433 0.487777 -0.054454 0.043 Uiso 1 1 calc R U . . .
C21 C 1.1956(2) 0.39568(15) 0.04614(13) 0.0317(5) Uani 1 1 d . . . . .
C22 C 1.0057(2) 0.26176(18) 0.11450(15) 0.0417(6) Uani 1 1 d . . . . .
H22 H 1.025986 0.244160 0.166016 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8826(3) 0.2954(2) 0.1100(2) 0.0609(9) Uani 1 1 d . . . . .
H23A H 0.855851 0.344660 0.122436 0.091 Uiso 1 1 calc R U . . .
H23B H 0.852292 0.252892 0.144285 0.091 Uiso 1 1 calc R U . . .
H23C H 0.860359 0.310414 0.060561 0.091 Uiso 1 1 calc R U . . .
C24 C 1.0480(3) 0.1856(2) 0.0951(2) 0.0644(10) Uani 1 1 d . . . . .
H24A H 1.030932 0.201409 0.044310 0.097 Uiso 1 1 calc R U . . .
H24B H 1.013674 0.144439 0.126769 0.097 Uiso 1 1 calc R U . . .
H24C H 1.126678 0.161693 0.101709 0.097 Uiso 1 1 calc R U . . .
C25 C 1.2900(2) 0.40588(17) 0.07234(14) 0.0368(6) Uani 1 1 d . . . . .
H25 H 1.310568 0.361086 0.121514 0.044 Uiso 1 1 calc R U . . .
C26 C 1.2572(3) 0.4883(2) 0.0807(2) 0.0651(10) Uani 1 1 d . . . . .
H26A H 1.233056 0.533611 0.033754 0.098 Uiso 1 1 calc R U . . .
H26B H 1.319355 0.493417 0.097545 0.098 Uiso 1 1 calc R U . . .
H26C H 1.197966 0.491204 0.116281 0.098 Uiso 1 1 calc R U . . .
C27 C 1.3885(3) 0.3947(3) 0.02277(19) 0.0643(10) Uani 1 1 d . . . . .
H27A H 1.409760 0.339741 0.020705 0.096 Uiso 1 1 calc R U . . .
H27B H 1.448640 0.399877 0.041890 0.096 Uiso 1 1 calc R U . . .
H27C H 1.370638 0.437455 -0.026171 0.096 Uiso 1 1 calc R U . . .
C28 C 0.85024(19) 0.52230(14) 0.23626(12) 0.0275(5) Uani 1 1 d . . . . .
C29 C 0.58735(19) 0.58670(14) 0.22297(13) 0.0286(5) Uani 1 1 d . . . . .
C30 C 0.5426(2) 0.6210(2) 0.15427(15) 0.0419(6) Uani 1 1 d . . . . .
H30 H 0.571766 0.657830 0.114760 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4556(3) 0.6019(2) 0.14290(17) 0.0508(8) Uani 1 1 d . . . . .
H31 H 0.426815 0.624842 0.095437 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4105(2) 0.54995(19) 0.19996(18) 0.0453(7) Uani 1 1 d . . . . .
H32 H 0.350824 0.537318 0.191802 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4524(2) 0.51665(16) 0.26851(17) 0.0414(6) Uani 1 1 d . . . . .
H33 H 0.421450 0.481132 0.307961 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5399(2) 0.53483(15) 0.28018(15) 0.0360(6) Uani 1 1 d . . . . .
H34 H 0.568130 0.511673 0.327831 0.043 Uiso 1 1 calc R U . . .
C35 C 0.71599(18) 0.71711(14) 0.17478(13) 0.0274(5) Uani 1 1 d . . . . .
C36 C 0.7391(2) 0.73226(17) 0.10143(14) 0.0377(6) Uani 1 1 d . . . . .
H36 H 0.757147 0.688256 0.084836 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7358(2) 0.8111(2) 0.05245(15) 0.0450(7) Uani 1 1 d . . . . .
H37 H 0.751263 0.820756 0.002508 0.054 Uiso 1 1 calc R U . . .
C38 C 0.7103(2) 0.87539(17) 0.07577(16) 0.0412(6) Uani 1 1 d . . . . .
H38 H 0.706489 0.929544 0.041813 0.049 Uiso 1 1 calc R U . . .
C39 C 0.6906(2) 0.86109(16) 0.14804(16) 0.0386(6) Uani 1 1 d . . . . .
H39 H 0.674855 0.905090 0.164351 0.046 Uiso 1 1 calc R U . . .
C40 C 0.6934(2) 0.78252(15) 0.19747(14) 0.0315(5) Uani 1 1 d . . . . .
H40 H 0.679721 0.773202 0.247483 0.038 Uiso 1 1 calc R U . . .
C41 C 0.69170(19) 0.60199(14) 0.34233(13) 0.0275(5) Uani 1 1 d . . . . .
C42 C 0.5994(2) 0.65607(17) 0.36117(15) 0.0390(6) Uani 1 1 d . . . . .
H42 H 0.548411 0.696969 0.324765 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5812(3) 0.65075(19) 0.43239(16) 0.0486(7) Uani 1 1 d . . . . .
H43 H 0.518867 0.688581 0.444401 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6539(3) 0.59037(19) 0.48588(15) 0.0473(7) Uani 1 1 d . . . . .
H44 H 0.641140 0.586203 0.534810 0.057 Uiso 1 1 calc R U . . .
C45 C 0.7448(3) 0.53625(18) 0.46815(15) 0.0419(6) Uani 1 1 d . . . . .
H45 H 0.794714 0.494667 0.504939 0.050 Uiso 1 1 calc R U . . .
C46 C 0.7638(2) 0.54224(15) 0.39664(14) 0.0319(5) Uani 1 1 d . . . . .
H46 H 0.827068 0.504883 0.384878 0.038 Uiso 1 1 calc R U . . .
Ge2 Ge 0.67223(2) 0.08260(2) 0.22793(2) 0.02731(7) Uani 1 1 d . . . . .
Cu2 Cu 1.02320(3) -0.11813(2) 0.30666(2) 0.02754(8) Uani 1 1 d . . . . .
S3 S 0.87956(6) -0.02277(4) 0.32183(4) 0.04338(16) Uani 1 1 d . . . . .
N3 N 1.21230(14) -0.22120(11) 0.25430(10) 0.0222(4) Uani 1 1 d . . . . .
N4 N 1.18369(15) -0.28474(11) 0.36721(10) 0.0239(4) Uani 1 1 d . . . . .
C47 C 1.14434(17) -0.21196(13) 0.30978(11) 0.0220(4) Uani 1 1 d . . . . .
C48 C 1.29284(19) -0.29771(14) 0.27624(13) 0.0279(5) Uani 1 1 d . . . . .
H48 H 1.349746 -0.318094 0.247031 0.034 Uiso 1 1 calc R U . . .
C49 C 1.27441(19) -0.33750(14) 0.34728(13) 0.0293(5) Uani 1 1 d . . . . .
H49 H 1.315943 -0.391571 0.377855 0.035 Uiso 1 1 calc R U . . .
C50 C 1.12813(18) -0.30535(13) 0.43658(12) 0.0247(4) Uani 1 1 d . . . . .
C51 C 1.0337(2) -0.32512(15) 0.44082(13) 0.0307(5) Uani 1 1 d . . . . .
C52 C 0.9802(2) -0.34337(17) 0.50793(14) 0.0362(6) Uani 1 1 d . . . . .
H52 H 0.916069 -0.357410 0.512971 0.043 Uiso 1 1 calc R U . . .
C53 C 1.0184(2) -0.34140(16) 0.56681(14) 0.0354(5) Uani 1 1 d . . . . .
H53 H 0.979961 -0.353127 0.611683 0.042 Uiso 1 1 calc R U . . .
C54 C 1.1125(2) -0.32249(15) 0.56119(13) 0.0305(5) Uani 1 1 d . . . . .
H54 H 1.138027 -0.321422 0.602360 0.037 Uiso 1 1 calc R U . . .
C55 C 1.17063(19) -0.30492(13) 0.49581(12) 0.0261(4) Uani 1 1 d . . . . .
C56 C 0.9924(2) -0.33087(19) 0.37739(15) 0.0408(6) Uani 1 1 d . . . . .
H56 H 1.033362 -0.306091 0.332985 0.049 Uiso 1 1 calc R U . . .
C57 C 0.8731(3) -0.2823(2) 0.36345(19) 0.0569(9) Uani 1 1 d . . . . .
H57A H 0.830687 -0.305589 0.405964 0.085 Uiso 1 1 calc R U . . .
H57B H 0.850654 -0.285669 0.320857 0.085 Uiso 1 1 calc R U . . .
H57C H 0.860713 -0.224085 0.354504 0.085 Uiso 1 1 calc R U . . .
C58 C 1.0171(3) -0.4220(2) 0.38985(19) 0.0576(9) Uani 1 1 d . . . . .
H58A H 1.095453 -0.450360 0.394692 0.086 Uiso 1 1 calc R U . . .
H58B H 0.991009 -0.425406 0.348456 0.086 Uiso 1 1 calc R U . . .
H58C H 0.980561 -0.448704 0.434373 0.086 Uiso 1 1 calc R U . . .
C59 C 1.2746(2) -0.28555(16) 0.49108(14) 0.0343(5) Uani 1 1 d . . . . .
H59 H 1.312073 -0.287319 0.444514 0.041 Uiso 1 1 calc R U . . .
C60 C 1.2502(4) -0.1995(2) 0.4894(3) 0.0945(18) Uani 1 1 d . . . . .
H60A H 1.212515 -0.195979 0.534312 0.142 Uiso 1 1 calc R U . . .
H60B H 1.204139 -0.158901 0.447614 0.142 Uiso 1 1 calc R U . . .
H60C H 1.318111 -0.187575 0.485116 0.142 Uiso 1 1 calc R U . . .
C61 C 1.3501(3) -0.3507(2) 0.55350(16) 0.0557(9) Uani 1 1 d . . . . .
H61A H 1.414267 -0.334925 0.551427 0.084 Uiso 1 1 calc R U . . .
H61B H 1.372248 -0.404680 0.549273 0.084 Uiso 1 1 calc R U . . .
H61C H 1.312147 -0.354310 0.599900 0.084 Uiso 1 1 calc R U . . .
C62 C 1.19589(17) -0.15902(13) 0.18145(12) 0.0228(4) Uani 1 1 d . . . . .
C63 C 1.14128(19) -0.16781(15) 0.13229(13) 0.0279(5) Uani 1 1 d . . . . .
C64 C 1.1209(2) -0.10371(17) 0.06339(13) 0.0346(5) Uani 1 1 d . . . . .
H64 H 1.083834 -0.107221 0.028424 0.042 Uiso 1 1 calc R U . . .
C65 C 1.1540(2) -0.03547(16) 0.04549(14) 0.0368(6) Uani 1 1 d . . . . .
H65 H 1.139279 0.007431 -0.001479 0.044 Uiso 1 1 calc R U . . .
C66 C 1.2084(2) -0.02926(16) 0.09572(14) 0.0342(5) Uani 1 1 d . . . . .
H66 H 1.230672 0.018001 0.082668 0.041 Uiso 1 1 calc R U . . .
C67 C 1.23101(18) -0.09109(14) 0.16486(12) 0.0262(4) Uani 1 1 d . . . . .
C68 C 1.1012(2) -0.24124(16) 0.15211(15) 0.0357(6) Uani 1 1 d . . . . .
H68 H 1.130475 -0.281907 0.201219 0.043 Uiso 1 1 calc R U . . .
C69 C 0.9790(3) -0.2148(2) 0.1578(3) 0.0729(12) Uani 1 1 d . . . . .
H69A H 0.947716 -0.174427 0.110506 0.109 Uiso 1 1 calc R U . . .
H69B H 0.954761 -0.189573 0.194055 0.109 Uiso 1 1 calc R U . . .
H69C H 0.955252 -0.263449 0.172567 0.109 Uiso 1 1 calc R U . . .
C70 C 1.1432(3) -0.2853(2) 0.0993(2) 0.0614(9) Uani 1 1 d . . . . .
H70A H 1.119794 -0.334205 0.115715 0.092 Uiso 1 1 calc R U . . .
H70B H 1.222568 -0.302516 0.097522 0.092 Uiso 1 1 calc R U . . .
H70C H 1.114384 -0.247402 0.050749 0.092 Uiso 1 1 calc R U . . .
C71 C 1.2960(2) -0.08710(16) 0.21894(13) 0.0322(5) Uani 1 1 d . . . . .
H71 H 1.279653 -0.123948 0.268603 0.039 Uiso 1 1 calc R U . . .
C72 C 1.4169(2) -0.1212(2) 0.20479(18) 0.0471(7) Uani 1 1 d . . . . .
H72A H 1.435032 -0.178290 0.208139 0.071 Uiso 1 1 calc R U . . .
H72B H 1.458213 -0.120606 0.241060 0.071 Uiso 1 1 calc R U . . .
H72C H 1.435270 -0.086729 0.156072 0.071 Uiso 1 1 calc R U . . .
C73 C 1.2678(3) -0.0007(2) 0.21897(19) 0.0527(8) Uani 1 1 d . . . . .
H73A H 1.290349 0.035489 0.172643 0.079 Uiso 1 1 calc R U . . .
H73B H 1.305525 -0.003694 0.258912 0.079 Uiso 1 1 calc R U . . .
H73C H 1.189426 0.021877 0.225392 0.079 Uiso 1 1 calc R U . . .
C74 C 0.82701(19) 0.01434(14) 0.23709(15) 0.0325(5) Uani 1 1 d D . . . .
C75 C 0.61454(19) 0.10345(14) 0.13578(14) 0.0302(5) Uani 1 1 d . . . . .
C76 C 0.5336(2) 0.07335(15) 0.13310(14) 0.0335(5) Uani 1 1 d . . . . .
H76 H 0.505428 0.041679 0.177086 0.040 Uiso 1 1 calc R U . . .
C77 C 0.4930(2) 0.08881(18) 0.06691(16) 0.0429(6) Uani 1 1 d . . . . .
H77 H 0.438160 0.067144 0.065968 0.051 Uiso 1 1 calc R U . . .
C78 C 0.5324(2) 0.13572(19) 0.00255(15) 0.0452(7) Uani 1 1 d . . . . .
H78 H 0.504086 0.146969 -0.042626 0.054 Uiso 1 1 calc R U . . .
C79 C 0.6126(3) 0.1660(2) 0.00418(16) 0.0517(8) Uani 1 1 d . . . . .
H79 H 0.640204 0.197859 -0.039954 0.062 Uiso 1 1 calc R U . . .
C80 C 0.6534(2) 0.14997(19) 0.07021(16) 0.0455(7) Uani 1 1 d . . . . .
H80 H 0.708963 0.171182 0.070689 0.055 Uiso 1 1 calc R U . . .
C81 C 0.59554(19) 0.01994(15) 0.30869(13) 0.0298(5) Uani 1 1 d . . . . .
C82 C 0.6070(3) -0.06169(17) 0.32057(15) 0.0418(6) Uani 1 1 d . . . . .
H82 H 0.653892 -0.087342 0.290145 0.050 Uiso 1 1 calc R U . . .
C83 C 0.5504(3) -0.1058(2) 0.37668(18) 0.0554(9) Uani 1 1 d . . . . .
H83 H 0.558224 -0.161224 0.384362 0.066 Uiso 1 1 calc R U . . .
C84 C 0.4821(3) -0.0684(2) 0.42150(17) 0.0552(9) Uani 1 1 d . . . . .
H84 H 0.442505 -0.098156 0.459294 0.066 Uiso 1 1 calc R U . . .
C85 C 0.4718(2) 0.0113(2) 0.41140(16) 0.0500(8) Uani 1 1 d . . . . .
H85 H 0.425947 0.036436 0.442457 0.060 Uiso 1 1 calc R U . . .
C86 C 0.5291(2) 0.05491(18) 0.35523(15) 0.0373(6) Uani 1 1 d . . . . .
H86 H 0.522386 0.109795 0.348702 0.045 Uiso 1 1 calc R U . . .
C87 C 0.65437(19) 0.18957(15) 0.23122(15) 0.0320(5) Uani 1 1 d . . . . .
C88 C 0.5828(3) 0.26186(18) 0.18476(19) 0.0489(7) Uani 1 1 d . . . . .
H88 H 0.538744 0.258770 0.153380 0.059 Uiso 1 1 calc R U . . .
C89 C 0.5747(3) 0.33891(18) 0.1836(2) 0.0552(8) Uani 1 1 d . . . . .
H89 H 0.524528 0.387731 0.151971 0.066 Uiso 1 1 calc R U . . .
C90 C 0.6382(2) 0.34498(18) 0.22748(19) 0.0451(7) Uani 1 1 d . . . . .
H90 H 0.634203 0.397813 0.225234 0.054 Uiso 1 1 calc R U . . .
C91 C 0.7077(2) 0.27422(18) 0.27475(18) 0.0436(7) Uani 1 1 d . . . . .
H91 H 0.751014 0.278116 0.306056 0.052 Uiso 1 1 calc R U . . .
C92 C 0.7157(2) 0.19682(17) 0.27742(16) 0.0384(6) Uani 1 1 d . . . . .
H92 H 0.763370 0.148287 0.311110 0.046 Uiso 1 1 calc R U . . .
S4 S 0.9001(4) 0.0019(3) 0.1663(2) 0.0510(8) Uani 0.6 1 d D U P A 1
S4A S 0.8897(6) -0.0204(4) 0.1743(3) 0.0634(16) Uani 0.4 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.983(2) . ?
Ge1 C29 1.954(2) . ?
Ge1 C35 1.947(2) . ?
Ge1 C41 1.947(2) . ?
Cu1 S1 2.1944(7) . ?
Cu1 C1 1.903(2) . ?
S1 C28 1.698(2) . ?
S2 C28 1.651(2) . ?
N1 C1 1.357(3) . ?
N1 C2 1.385(3) . ?
N1 C16 1.442(3) . ?
N2 C1 1.363(3) . ?
N2 C3 1.385(3) . ?
N2 C4 1.445(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.339(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 C9 1.399(3) . ?
C5 C6 1.395(4) . ?
C5 C10 1.520(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(3) . ?
C9 C13 1.516(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.514(4) . ?
C10 C12 1.521(4) . ?
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 1.525(5) . ?
C13 C15 1.523(4) . ?
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 1.403(4) . ?
C16 C21 1.399(4) . ?
C17 C18 1.398(3) . ?
C17 C22 1.522(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(3) . ?
C21 C25 1.520(4) . ?
C22 H22 1.0000 . ?
C22 C23 1.523(4) . ?
C22 C24 1.519(4) . ?
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 1.516(4) . ?
C25 C27 1.523(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.389(4) . ?
C29 C34 1.400(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.373(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 C40 1.393(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(3) . ?
C41 C46 1.384(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(4) . ?
C46 H46 0.9500 . ?
Ge2 C74 1.978(2) . ?
Ge2 C75 1.950(2) . ?
Ge2 C81 1.957(2) . ?
Ge2 C87 1.951(2) . ?
Cu2 S3 2.1766(7) . ?
Cu2 C47 1.894(2) . ?
S3 C74 1.711(3) . ?
N3 C47 1.353(3) . ?
N3 C48 1.385(3) . ?
N3 C62 1.442(3) . ?
N4 C47 1.362(3) . ?
N4 C49 1.381(3) . ?
N4 C50 1.446(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.348(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.400(3) . ?
C50 C55 1.396(3) . ?
C51 C52 1.397(4) . ?
C51 C56 1.517(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.397(3) . ?
C55 C59 1.517(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.516(4) . ?
C56 C58 1.532(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.508(4) . ?
C59 C61 1.526(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.398(3) . ?
C62 C67 1.398(3) . ?
C63 C64 1.401(3) . ?
C63 C68 1.521(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.382(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.391(3) . ?
C67 C71 1.522(3) . ?
C68 H68 1.0000 . ?
C68 C69 1.512(4) . ?
C68 C70 1.524(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.526(4) . ?
C71 C73 1.521(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 S4 1.648(3) . ?
C74 S4A 1.636(4) . ?
C75 C76 1.386(4) . ?
C75 C80 1.392(4) . ?
C76 H76 0.9500 . ?
C76 C77 1.392(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.372(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.388(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.396(4) . ?
C81 C86 1.386(4) . ?
C82 H82 0.9500 . ?
C82 C83 1.392(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.391(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.373(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.393(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.388(4) . ?
C87 C92 1.393(4) . ?
C88 H88 0.9500 . ?
C88 C89 1.393(4) . ?
C89 H89 0.9500 . ?
C89 C90 1.365(4) . ?
C90 H90 0.9500 . ?
C90 C91 1.369(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.389(4) . ?
C92 H92 0.9500 . ?

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 C28 111.71(10) . . ?
C35 Ge1 C28 109.69(10) . . ?
C35 Ge1 C29 110.14(10) . . ?
C35 Ge1 C41 111.58(10) . . ?
C41 Ge1 C28 108.67(10) . . ?
C41 Ge1 C29 104.98(10) . . ?
C1 Cu1 S1 165.59(7) . . ?
C28 S1 Cu1 99.97(8) . . ?
C1 N1 C2 111.69(19) . . ?
C1 N1 C16 125.2(2) . . ?
C2 N1 C16 123.1(2) . . ?
C1 N2 C3 111.43(19) . . ?
C1 N2 C4 126.02(19) . . ?
C3 N2 C4 122.47(19) . . ?
N1 C1 Cu1 124.20(17) . . ?
N1 C1 N2 103.46(19) . . ?
N2 C1 Cu1 131.93(17) . . ?
N1 C2 H2 126.7 . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.7 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(2) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N2 118.1(2) . . ?
C5 C4 C9 123.2(2) . . ?
C9 C4 N2 118.5(2) . . ?
C4 C5 C10 122.2(2) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C10 120.8(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(2) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C13 122.2(2) . . ?
C8 C9 C4 117.0(2) . . ?
C8 C9 C13 120.8(2) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C12 112.2(2) . . ?
C11 C10 C5 111.1(2) . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 111.5(3) . . ?
C12 C10 H10 107.3 . . ?
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 107.8 . . ?
C9 C13 C14 110.1(2) . . ?
C9 C13 C15 113.2(2) . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C15 C13 C14 110.1(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 118.7(2) . . ?
C21 C16 N1 117.8(2) . . ?
C21 C16 C17 123.4(2) . . ?
C16 C17 C22 123.0(2) . . ?
C18 C17 C16 116.4(2) . . ?
C18 C17 C22 120.6(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C25 122.5(2) . . ?
C20 C21 C16 117.3(2) . . ?
C20 C21 C25 120.2(2) . . ?
C17 C22 H22 107.8 . . ?
C17 C22 C23 112.4(3) . . ?
C23 C22 H22 107.8 . . ?
C24 C22 C17 111.0(3) . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 109.9(3) . . ?
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 107.5 . . ?
C21 C25 C27 111.4(2) . . ?
C26 C25 C21 111.1(2) . . ?
C26 C25 H25 107.5 . . ?
C26 C25 C27 111.7(3) . . ?
C27 C25 H25 107.5 . . ?
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 . . ?
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 . . ?
S1 C28 Ge1 117.19(13) . . ?
S2 C28 Ge1 118.11(13) . . ?
S2 C28 S1 124.69(14) . . ?
C30 C29 Ge1 122.9(2) . . ?
C30 C29 C34 118.0(2) . . ?
C34 C29 Ge1 119.16(19) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.5(3) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C36 C35 Ge1 120.58(19) . . ?
C40 C35 Ge1 121.34(18) . . ?
C40 C35 C36 118.1(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 120.9(2) . . ?
C39 C40 H40 119.5 . . ?
C42 C41 Ge1 119.85(19) . . ?
C46 C41 Ge1 121.67(18) . . ?
C46 C41 C42 118.4(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.8(2) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C75 Ge2 C74 110.78(11) . . ?
C75 Ge2 C81 109.83(10) . . ?
C75 Ge2 C87 107.93(11) . . ?
C81 Ge2 C74 106.91(10) . . ?
C87 Ge2 C74 110.27(10) . . ?
C87 Ge2 C81 111.16(11) . . ?
C47 Cu2 S3 170.43(7) . . ?
C74 S3 Cu2 96.64(9) . . ?
C47 N3 C48 111.53(18) . . ?
C47 N3 C62 122.25(18) . . ?
C48 N3 C62 126.14(19) . . ?
C47 N4 C49 110.99(19) . . ?
C47 N4 C50 122.81(18) . . ?
C49 N4 C50 125.82(18) . . ?
N3 C47 Cu2 127.09(16) . . ?
N3 C47 N4 104.14(18) . . ?
N4 C47 Cu2 128.77(16) . . ?
N3 C48 H48 126.8 . . ?
C49 C48 N3 106.3(2) . . ?
C49 C48 H48 126.8 . . ?
N4 C49 H49 126.5 . . ?
C48 C49 N4 107.0(2) . . ?
C48 C49 H49 126.5 . . ?
C51 C50 N4 117.8(2) . . ?
C55 C50 N4 119.0(2) . . ?
C55 C50 C51 123.2(2) . . ?
C50 C51 C56 122.6(2) . . ?
C52 C51 C50 117.0(2) . . ?
C52 C51 C56 120.3(2) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.3(2) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.5(2) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 120.9(2) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 C54 117.2(2) . . ?
C50 C55 C59 122.7(2) . . ?
C54 C55 C59 120.1(2) . . ?
C51 C56 H56 107.6 . . ?
C51 C56 C58 109.8(2) . . ?
C57 C56 C51 112.2(3) . . ?
C57 C56 H56 107.6 . . ?
C57 C56 C58 111.8(3) . . ?
C58 C56 H56 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59 107.9 . . ?
C55 C59 C61 110.8(2) . . ?
C60 C59 C55 110.7(3) . . ?
C60 C59 H59 107.9 . . ?
C60 C59 C61 111.4(3) . . ?
C61 C59 H59 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 N3 118.4(2) . . ?
C67 C62 N3 118.0(2) . . ?
C67 C62 C63 123.5(2) . . ?
C62 C63 C64 116.8(2) . . ?
C62 C63 C68 122.6(2) . . ?
C64 C63 C68 120.5(2) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.0(2) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(2) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.1(2) . . ?
C67 C66 H66 119.5 . . ?
C62 C67 C71 121.3(2) . . ?
C66 C67 C62 117.2(2) . . ?
C66 C67 C71 121.5(2) . . ?
C63 C68 H68 107.4 . . ?
C63 C68 C70 112.0(2) . . ?
C69 C68 C63 110.9(2) . . ?
C69 C68 H68 107.4 . . ?
C69 C68 C70 111.4(3) . . ?
C70 C68 H68 107.4 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C67 C71 H71 107.6 . . ?
C67 C71 C72 110.0(2) . . ?
C72 C71 H71 107.6 . . ?
C73 C71 C67 113.7(2) . . ?
C73 C71 H71 107.6 . . ?
C73 C71 C72 110.2(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
S3 C74 Ge2 114.57(14) . . ?
S4 C74 Ge2 121.7(2) . . ?
S4 C74 S3 123.6(2) . . ?
S4A C74 Ge2 121.4(3) . . ?
S4A C74 S3 122.6(3) . . ?
C76 C75 Ge2 121.59(19) . . ?
C76 C75 C80 117.9(2) . . ?
C80 C75 Ge2 120.6(2) . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 121.0(3) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0(3) . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.1 . . ?
C79 C78 C77 119.8(3) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 H79 120.0 . . ?
C78 C79 C80 120.1(3) . . ?
C80 C79 H79 120.0 . . ?
C75 C80 H80 119.4 . . ?
C79 C80 C75 121.3(3) . . ?
C79 C80 H80 119.4 . . ?
C82 C81 Ge2 120.2(2) . . ?
C86 C81 Ge2 121.3(2) . . ?
C86 C81 C82 118.5(3) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 C81 120.5(3) . . ?
C83 C82 H82 119.8 . . ?
C82 C83 H83 120.1 . . ?
C84 C83 C82 119.8(3) . . ?
C84 C83 H83 120.1 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.3(3) . . ?
C85 C84 H84 119.8 . . ?
C84 C85 H85 120.3 . . ?
C84 C85 C86 119.5(3) . . ?
C86 C85 H85 120.3 . . ?
C81 C86 C85 121.4(3) . . ?
C81 C86 H86 119.3 . . ?
C85 C86 H86 119.3 . . ?
C88 C87 Ge2 120.5(2) . . ?
C88 C87 C92 117.7(2) . . ?
C92 C87 Ge2 121.74(19) . . ?
C87 C88 H88 119.6 . . ?
C87 C88 C89 120.7(3) . . ?
C89 C88 H88 119.6 . . ?
C88 C89 H89 119.7 . . ?
C90 C89 C88 120.7(3) . . ?
C90 C89 H89 119.7 . . ?
C89 C90 H90 120.3 . . ?
C89 C90 C91 119.4(3) . . ?
C91 C90 H90 120.3 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.7(3) . . ?
C92 C91 H91 119.7 . . ?
C87 C92 H92 119.6 . . ?
C91 C92 C87 120.7(3) . . ?
C91 C92 H92 119.6 . . ?

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 C29 C30 C31 178.2(2) . . . . ?
Ge1 C29 C34 C33 -178.8(2) . . . . ?
Ge1 C35 C36 C37 176.4(2) . . . . ?
Ge1 C35 C40 C39 -176.52(19) . . . . ?
Ge1 C41 C42 C43 177.6(2) . . . . ?
Ge1 C41 C46 C45 -176.7(2) . . . . ?
Cu1 S1 C28 Ge1 -177.71(10) . . . . ?
Cu1 S1 C28 S2 0.98(17) . . . . ?
N1 C2 C3 N2 -0.4(3) . . . . ?
N1 C16 C17 C18 -176.4(2) . . . . ?
N1 C16 C17 C22 2.5(4) . . . . ?
N1 C16 C21 C20 176.9(2) . . . . ?
N1 C16 C21 C25 -3.7(3) . . . . ?
N2 C4 C5 C6 176.5(2) . . . . ?
N2 C4 C5 C10 -3.4(3) . . . . ?
N2 C4 C9 C8 -176.1(2) . . . . ?
N2 C4 C9 C13 5.4(3) . . . . ?
C1 N1 C2 C3 -0.2(3) . . . . ?
C1 N1 C16 C17 -81.4(3) . . . . ?
C1 N1 C16 C21 101.3(3) . . . . ?
C1 N2 C3 C2 0.8(3) . . . . ?
C1 N2 C4 C5 89.9(3) . . . . ?
C1 N2 C4 C9 -94.7(3) . . . . ?
C2 N1 C1 Cu1 -172.80(18) . . . . ?
C2 N1 C1 N2 0.6(3) . . . . ?
C2 N1 C16 C17 101.0(3) . . . . ?
C2 N1 C16 C21 -76.2(3) . . . . ?
C3 N2 C1 Cu1 171.81(19) . . . . ?
C3 N2 C1 N1 -0.9(3) . . . . ?
C3 N2 C4 C5 -86.6(3) . . . . ?
C3 N2 C4 C9 88.8(3) . . . . ?
C4 N2 C1 Cu1 -5.1(4) . . . . ?
C4 N2 C1 N1 -177.7(2) . . . . ?
C4 N2 C3 C2 177.8(2) . . . . ?
C4 C5 C6 C7 -1.4(4) . . . . ?
C4 C5 C10 C11 -103.2(3) . . . . ?
C4 C5 C10 C12 131.2(3) . . . . ?
C4 C9 C13 C14 91.5(3) . . . . ?
C4 C9 C13 C15 -144.8(3) . . . . ?
C5 C4 C9 C8 -0.9(4) . . . . ?
C5 C4 C9 C13 -179.4(2) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C5 C10 C11 76.8(4) . . . . ?
C6 C5 C10 C12 -48.8(4) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C7 C8 C9 C4 0.4(4) . . . . ?
C7 C8 C9 C13 179.0(3) . . . . ?
C8 C9 C13 C14 -87.0(3) . . . . ?
C8 C9 C13 C15 36.7(4) . . . . ?
C9 C4 C5 C6 1.4(4) . . . . ?
C9 C4 C5 C10 -178.6(2) . . . . ?
C10 C5 C6 C7 178.6(3) . . . . ?
C16 N1 C1 Cu1 9.4(3) . . . . ?
C16 N1 C1 N2 -177.2(2) . . . . ?
C16 N1 C2 C3 177.7(2) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C16 C17 C22 C23 138.1(3) . . . . ?
C16 C17 C22 C24 -98.4(3) . . . . ?
C16 C21 C25 C26 -112.6(3) . . . . ?
C16 C21 C25 C27 122.2(3) . . . . ?
C17 C16 C21 C20 -0.2(4) . . . . ?
C17 C16 C21 C25 179.2(2) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C17 C22 C23 -43.1(4) . . . . ?
C18 C17 C22 C24 80.4(3) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C19 C20 C21 C16 -0.2(4) . . . . ?
C19 C20 C21 C25 -179.7(2) . . . . ?
C20 C21 C25 C26 66.8(3) . . . . ?
C20 C21 C25 C27 -58.4(3) . . . . ?
C21 C16 C17 C18 0.7(4) . . . . ?
C21 C16 C17 C22 179.6(2) . . . . ?
C22 C17 C18 C19 -179.6(3) . . . . ?
C29 C30 C31 C32 1.4(5) . . . . ?
C30 C29 C34 C33 1.4(4) . . . . ?
C30 C31 C32 C33 -0.2(5) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C29 -0.3(4) . . . . ?
C34 C29 C30 C31 -2.0(4) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C36 C35 C40 C39 2.0(4) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C37 C38 C39 C40 -1.7(4) . . . . ?
C38 C39 C40 C35 -0.1(4) . . . . ?
C40 C35 C36 C37 -2.1(4) . . . . ?
C41 C42 C43 C44 -1.3(5) . . . . ?
C42 C41 C46 C45 0.0(4) . . . . ?
C42 C43 C44 C45 0.8(5) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C44 C45 C46 C41 -0.5(4) . . . . ?
C46 C41 C42 C43 0.9(4) . . . . ?
Ge2 C75 C76 C77 179.9(2) . . . . ?
Ge2 C75 C80 C79 -179.5(2) . . . . ?
Ge2 C81 C82 C83 -178.2(2) . . . . ?
Ge2 C81 C86 C85 178.0(2) . . . . ?
Ge2 C87 C88 C89 -175.9(3) . . . . ?
Ge2 C87 C92 C91 174.9(2) . . . . ?
Cu2 S3 C74 Ge2 163.15(10) . . . . ?
Cu2 S3 C74 S4 -21.9(2) . . . . ?
Cu2 S3 C74 S4A -3.4(3) . . . . ?
N3 C48 C49 N4 -0.1(3) . . . . ?
N3 C62 C63 C64 176.2(2) . . . . ?
N3 C62 C63 C68 -1.6(3) . . . . ?
N3 C62 C67 C66 -176.1(2) . . . . ?
N3 C62 C67 C71 6.8(3) . . . . ?
N4 C50 C51 C52 -178.9(2) . . . . ?
N4 C50 C51 C56 3.9(3) . . . . ?
N4 C50 C55 C54 177.9(2) . . . . ?
N4 C50 C55 C59 -1.4(3) . . . . ?
C47 N3 C48 C49 0.3(3) . . . . ?
C47 N3 C62 C63 -95.4(3) . . . . ?
C47 N3 C62 C67 81.6(3) . . . . ?
C47 N4 C49 C48 -0.1(3) . . . . ?
C47 N4 C50 C51 72.3(3) . . . . ?
C47 N4 C50 C55 -107.9(2) . . . . ?
C48 N3 C47 Cu2 179.40(16) . . . . ?
C48 N3 C47 N4 -0.3(2) . . . . ?
C48 N3 C62 C63 81.1(3) . . . . ?
C48 N3 C62 C67 -101.9(3) . . . . ?
C49 N4 C47 Cu2 -179.48(17) . . . . ?
C49 N4 C47 N3 0.2(2) . . . . ?
C49 N4 C50 C51 -100.0(3) . . . . ?
C49 N4 C50 C55 79.8(3) . . . . ?
C50 N4 C47 Cu2 7.2(3) . . . . ?
C50 N4 C47 N3 -173.13(19) . . . . ?
C50 N4 C49 C48 173.0(2) . . . . ?
C50 C51 C52 C53 0.4(4) . . . . ?
C50 C51 C56 C57 -130.8(3) . . . . ?
C50 C51 C56 C58 104.2(3) . . . . ?
C50 C55 C59 C60 104.8(4) . . . . ?
C50 C55 C59 C61 -131.1(3) . . . . ?
C51 C50 C55 C54 -2.3(3) . . . . ?
C51 C50 C55 C59 178.4(2) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C52 C51 C56 C57 52.0(3) . . . . ?
C52 C51 C56 C58 -72.9(3) . . . . ?
C52 C53 C54 C55 0.1(4) . . . . ?
C53 C54 C55 C50 1.5(3) . . . . ?
C53 C54 C55 C59 -179.1(2) . . . . ?
C54 C55 C59 C60 -74.5(4) . . . . ?
C54 C55 C59 C61 49.6(3) . . . . ?
C55 C50 C51 C52 1.3(4) . . . . ?
C55 C50 C51 C56 -175.9(2) . . . . ?
C56 C51 C52 C53 177.7(3) . . . . ?
C62 N3 C47 Cu2 -3.7(3) . . . . ?
C62 N3 C47 N4 176.62(19) . . . . ?
C62 N3 C48 C49 -176.5(2) . . . . ?
C62 C63 C64 C65 0.2(4) . . . . ?
C62 C63 C68 C69 109.3(3) . . . . ?
C62 C63 C68 C70 -125.6(3) . . . . ?
C62 C67 C71 C72 93.3(3) . . . . ?
C62 C67 C71 C73 -142.6(2) . . . . ?
C63 C62 C67 C66 0.8(3) . . . . ?
C63 C62 C67 C71 -176.3(2) . . . . ?
C63 C64 C65 C66 0.1(4) . . . . ?
C64 C63 C68 C69 -68.4(4) . . . . ?
C64 C63 C68 C70 56.7(3) . . . . ?
C64 C65 C66 C67 0.0(4) . . . . ?
C65 C66 C67 C62 -0.4(4) . . . . ?
C65 C66 C67 C71 176.7(2) . . . . ?
C66 C67 C71 C72 -83.6(3) . . . . ?
C66 C67 C71 C73 40.4(3) . . . . ?
C67 C62 C63 C64 -0.6(3) . . . . ?
C67 C62 C63 C68 -178.4(2) . . . . ?
C68 C63 C64 C65 178.0(2) . . . . ?
C75 C76 C77 C78 -0.8(4) . . . . ?
C76 C75 C80 C79 0.1(4) . . . . ?
C76 C77 C78 C79 0.9(5) . . . . ?
C77 C78 C79 C80 -0.4(5) . . . . ?
C78 C79 C80 C75 0.0(5) . . . . ?
C80 C75 C76 C77 0.3(4) . . . . ?
C81 C82 C83 C84 -0.3(5) . . . . ?
C82 C81 C86 C85 -2.0(4) . . . . ?
C82 C83 C84 C85 -1.1(5) . . . . ?
C83 C84 C85 C86 0.9(5) . . . . ?
C84 C85 C86 C81 0.7(4) . . . . ?
C86 C81 C82 C83 1.8(4) . . . . ?
C87 C88 C89 C90 0.9(6) . . . . ?
C88 C87 C92 C91 -2.3(4) . . . . ?
C88 C89 C90 C91 -2.2(5) . . . . ?
C89 C90 C91 C92 1.2(5) . . . . ?
C90 C91 C92 C87 1.1(5) . . . . ?
C92 C87 C88 C89 1.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s22djl04
_database_code_depnum_ccdc_archive 'CCDC 2221289'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H60 Cu Ge N3 S'
_chemical_formula_sum            'C50 H60 Cu Ge N3 S'
_chemical_formula_weight         871.20
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.22373(4)
_cell_length_b                   20.07164(9)
_cell_length_c                   22.27774(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.8634(4)
_cell_angle_gamma                90
_cell_volume                     4516.96(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45545
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.4960
_cell_measurement_theta_min      4.3930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8719
_reflns_number_total             8941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.058
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e22djl08
_database_code_depnum_ccdc_archive 'CCDC 2249131'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H57 Cu Ge N2'
_chemical_formula_sum            'C53 H57 Cu Ge N2'
_chemical_formula_weight         858.13
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.3095(2)
_cell_length_b                   19.8911(3)
_cell_length_c                   18.5854(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.1959(18)
_cell_angle_gamma                90
_cell_volume                     4549.62(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6877
_cell_measurement_temperature    150.0(7)
_cell_measurement_theta_max      27.1280
_cell_measurement_theta_min      3.3900
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.129
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44765
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         2.958
_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 0.962
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7751
_reflns_number_total             11791
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         11791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.098
_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)+(0.0472P)²+1.9862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1290
_refine_special_details          
;
Refinement was generally straightforward. The only notable quirk was the residual 
electron density maximum. The location of said peak is chemically insignificant, 
but the location of same may point to some crystallographic disorder. 
Efforts to model this suggested that it would be in the region of 3% 
and, as such, disorder modelling was abandoned.
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.51585(3) 0.01677(2) 0.19356(2) 0.03593(10) Uani 1 1 d . . . . .
Cu1 Cu 0.40237(3) 0.19494(2) 0.20694(2) 0.03664(11) Uani 1 1 d . . . . .
N1 N 0.35395(18) 0.32531(11) 0.25713(12) 0.0342(5) Uani 1 1 d . . . . .
N2 N 0.21488(18) 0.26740(11) 0.28474(12) 0.0330(5) Uani 1 1 d . . . . .
C1 C 0.3127(2) 0.26180(13) 0.25108(14) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.2864(2) 0.36796(14) 0.29348(16) 0.0400(7) Uani 1 1 d . . . . .
H2 H 0.299390 0.414006 0.304149 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1990(2) 0.33229(14) 0.31089(16) 0.0383(7) Uani 1 1 d . . . . .
H3 H 0.137825 0.348048 0.336223 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4593(2) 0.34606(14) 0.23256(16) 0.0382(7) Uani 1 1 d . . . . .
C5 C 0.4652(3) 0.38096(15) 0.16699(16) 0.0434(7) Uani 1 1 d . . . . .
C6 C 0.5657(3) 0.40411(18) 0.14735(19) 0.0582(10) Uani 1 1 d . . . . .
H6 H 0.572347 0.428185 0.103515 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6565(3) 0.3931(2) 0.1898(2) 0.0660(11) Uani 1 1 d . . . . .
H7 H 0.724958 0.409463 0.174974 0.079 Uiso 1 1 calc R U . . .
C8 C 0.6492(3) 0.3587(2) 0.2535(2) 0.0646(10) Uani 1 1 d . . . . .
H8 H 0.712841 0.351155 0.282155 0.078 Uiso 1 1 calc R U . . .
C9 C 0.5488(3) 0.33445(17) 0.27682(17) 0.0467(8) Uani 1 1 d . . . . .
C10 C 0.3648(3) 0.39086(18) 0.11928(17) 0.0560(9) Uani 1 1 d . . . . .
H10 H 0.300027 0.390385 0.150830 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3640(5) 0.4573(2) 0.0780(3) 0.112(2) Uani 1 1 d . . . . .
H11A H 0.374900 0.494575 0.111837 0.168 Uiso 1 1 calc R U . . .
H11B H 0.293971 0.462666 0.052612 0.168 Uiso 1 1 calc R U . . .
H11C H 0.422580 0.457170 0.043106 0.168 Uiso 1 1 calc R U . . .
C12 C 0.3524(3) 0.33350(18) 0.06585(19) 0.0625(10) Uani 1 1 d . . . . .
H12A H 0.414775 0.333037 0.033934 0.094 Uiso 1 1 calc R U . . .
H12B H 0.285407 0.339684 0.037194 0.094 Uiso 1 1 calc R U . . .
H12C H 0.348987 0.290757 0.091923 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5419(3) 0.29844(19) 0.34859(19) 0.0562(9) Uani 1 1 d . . . . .
H13 H 0.464865 0.283813 0.354496 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5700(4) 0.3466(2) 0.4095(2) 0.0769(12) Uani 1 1 d . . . . .
H14A H 0.560864 0.323867 0.455737 0.115 Uiso 1 1 calc R U . . .
H14B H 0.521763 0.385780 0.406685 0.115 Uiso 1 1 calc R U . . .
H14C H 0.645600 0.361394 0.405401 0.115 Uiso 1 1 calc R U . . .
C15 C 0.6126(3) 0.2363(2) 0.3520(2) 0.0715(11) Uani 1 1 d . . . . .
H15A H 0.689176 0.249455 0.349232 0.107 Uiso 1 1 calc R U . . .
H15B H 0.593770 0.206624 0.311553 0.107 Uiso 1 1 calc R U . . .
H15C H 0.600836 0.212619 0.397391 0.107 Uiso 1 1 calc R U . . .
C16 C 0.1336(2) 0.21647(14) 0.29501(16) 0.0362(6) Uani 1 1 d . . . . .
C17 C 0.1320(3) 0.18394(15) 0.36141(18) 0.0450(8) Uani 1 1 d . . . . .
C18 C 0.0462(3) 0.13961(17) 0.3728(2) 0.0590(10) Uani 1 1 d . . . . .
H18 H 0.041810 0.116778 0.417508 0.071 Uiso 1 1 calc R U . . .
C19 C -0.0322(3) 0.12838(18) 0.3203(2) 0.0621(11) Uani 1 1 d . . . . .
H19 H -0.089135 0.097393 0.329035 0.075 Uiso 1 1 calc R U . . .
C20 C -0.0290(3) 0.16134(17) 0.2558(2) 0.0574(10) Uani 1 1 d . . . . .
H20 H -0.083852 0.152774 0.220241 0.069 Uiso 1 1 calc R U . . .
C21 C 0.0541(2) 0.20776(14) 0.24118(19) 0.0451(8) Uani 1 1 d . . . . .
C22 C 0.2194(3) 0.19625(18) 0.41908(18) 0.0543(9) Uani 1 1 d . . . . .
H22 H 0.244343 0.243783 0.413688 0.065 Uiso 1 1 calc R U . . .
C23 C 0.1799(4) 0.1884(2) 0.4957(2) 0.0819(13) Uani 1 1 d . . . . .
H23A H 0.113094 0.214489 0.501435 0.123 Uiso 1 1 calc R U . . .
H23B H 0.235863 0.204822 0.529561 0.123 Uiso 1 1 calc R U . . .
H23C H 0.165274 0.140854 0.505292 0.123 Uiso 1 1 calc R U . . .
C24 C 0.3175(3) 0.1510(2) 0.4065(2) 0.0656(10) Uani 1 1 d . . . . .
H24A H 0.295134 0.103788 0.408830 0.098 Uiso 1 1 calc R U . . .
H24B H 0.373407 0.159743 0.443700 0.098 Uiso 1 1 calc R U . . .
H24C H 0.347041 0.160468 0.359020 0.098 Uiso 1 1 calc R U . . .
C25 C 0.0552(3) 0.24667(16) 0.1718(2) 0.0621(10) Uani 1 1 d . . . . .
H25 H 0.093675 0.290077 0.181703 0.075 Uiso 1 1 calc R U . . .
C26 C -0.0598(4) 0.2640(2) 0.1421(3) 0.1007(18) Uani 1 1 d . . . . .
H26A H -0.095974 0.222842 0.125306 0.151 Uiso 1 1 calc R U . . .
H26B H -0.053985 0.295631 0.101956 0.151 Uiso 1 1 calc R U . . .
H26C H -0.102362 0.284535 0.180327 0.151 Uiso 1 1 calc R U . . .
C27 C 0.1192(4) 0.2093(2) 0.1148(2) 0.0725(12) Uani 1 1 d . . . . .
H27A H 0.190936 0.197107 0.134617 0.109 Uiso 1 1 calc R U . . .
H27B H 0.127864 0.238294 0.072696 0.109 Uiso 1 1 calc R U . . .
H27C H 0.079874 0.168406 0.100489 0.109 Uiso 1 1 calc R U . . .
C28 C 0.5264(3) 0.15707(15) 0.16130(16) 0.0401(7) Uani 1 1 d . . . . .
H28 H 0.573(3) 0.1925(17) 0.1425(17) 0.056(10) Uiso 1 1 d . . . . .
C29 C 0.5788(2) 0.09798(14) 0.15375(15) 0.0360(6) Uani 1 1 d . . . . .
C30 C 0.6840(2) 0.09023(14) 0.11734(16) 0.0385(7) Uani 1 1 d . . . . .
C31 C 0.7087(3) 0.12691(16) 0.05574(17) 0.0461(8) Uani 1 1 d . . . . .
H31 H 0.657243 0.158104 0.036722 0.055 Uiso 1 1 calc R U . . .
C32 C 0.8069(3) 0.11864(19) 0.0219(2) 0.0574(9) Uani 1 1 d . . . . .
H32 H 0.822065 0.144295 -0.019774 0.069 Uiso 1 1 calc R U . . .
C33 C 0.8827(3) 0.0737(2) 0.0481(2) 0.0624(10) Uani 1 1 d . . . . .
H33 H 0.950459 0.068890 0.025131 0.075 Uiso 1 1 calc R U . . .
C34 C 0.8601(3) 0.03572(18) 0.1076(2) 0.0593(10) Uani 1 1 d . . . . .
H34 H 0.911259 0.003515 0.124931 0.071 Uiso 1 1 calc R U . . .
C35 C 0.7619(3) 0.04442(16) 0.14264(19) 0.0479(8) Uani 1 1 d . . . . .
H35 H 0.747713 0.018702 0.184480 0.057 Uiso 1 1 calc R U . . .
C36 C 0.5582(2) -0.06468(14) 0.14119(16) 0.0365(6) Uani 1 1 d . . . . .
C37 C 0.5672(3) -0.06305(17) 0.06711(18) 0.0571(9) Uani 1 1 d . . . . .
H37 H 0.559622 -0.021273 0.042741 0.069 Uiso 1 1 calc R U . . .
C38 C 0.5871(3) -0.12059(19) 0.0275(2) 0.0636(10) Uani 1 1 d . . . . .
H38 H 0.592584 -0.118216 -0.023389 0.076 Uiso 1 1 calc R U . . .
C39 C 0.5987(3) -0.18125(17) 0.0625(2) 0.0565(9) Uani 1 1 d . . . . .
H39 H 0.610785 -0.221224 0.035860 0.068 Uiso 1 1 calc R U . . .
C40 C 0.5926(2) -0.18360(15) 0.1362(2) 0.0484(8) Uani 1 1 d . . . . .
H40 H 0.601873 -0.225208 0.160688 0.058 Uiso 1 1 calc R U . . .
C41 C 0.5731(2) -0.12598(15) 0.17474(18) 0.0406(7) Uani 1 1 d . . . . .
H41 H 0.569911 -0.128427 0.225696 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5563(3) 0.00615(15) 0.29525(16) 0.0402(7) Uani 1 1 d . . . . .
C43 C 0.6356(3) 0.04660(17) 0.32695(18) 0.0492(8) Uani 1 1 d . . . . .
H43 H 0.669001 0.080490 0.299001 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6669(3) 0.0388(2) 0.39784(19) 0.0618(10) Uani 1 1 d . . . . .
H44 H 0.722162 0.066681 0.418208 0.074 Uiso 1 1 calc R U . . .
C45 C 0.6185(4) -0.0092(2) 0.4391(2) 0.0697(11) Uani 1 1 d . . . . .
H45 H 0.640203 -0.014547 0.488075 0.084 Uiso 1 1 calc R U . . .
C46 C 0.5386(4) -0.0496(2) 0.4099(2) 0.0671(11) Uani 1 1 d . . . . .
H46 H 0.504400 -0.082512 0.438693 0.081 Uiso 1 1 calc R U . . .
C47 C 0.5081(3) -0.04199(17) 0.33832(18) 0.0518(8) Uani 1 1 d . . . . .
H47 H 0.453170 -0.070259 0.318223 0.062 Uiso 1 1 calc R U . . .
C48 C 0.3576(2) 0.02283(14) 0.18552(18) 0.0431(7) Uani 1 1 d . . . . .
C49 C 0.2971(3) 0.03952(16) 0.2443(2) 0.0535(9) Uani 1 1 d . . . . .
H49 H 0.332085 0.044930 0.289951 0.064 Uiso 1 1 calc R U . . .
C50 C 0.1855(3) 0.04857(18) 0.2377(3) 0.0699(12) Uani 1 1 d . . . . .
H50 H 0.144248 0.060112 0.278587 0.084 Uiso 1 1 calc R U . . .
C51 C 0.1358(3) 0.04075(18) 0.1724(3) 0.0799(14) Uani 1 1 d . . . . .
H51 H 0.059564 0.047299 0.167839 0.096 Uiso 1 1 calc R U . . .
C52 C 0.1931(3) 0.02371(18) 0.1133(3) 0.0751(13) Uani 1 1 d . . . . .
H52 H 0.157233 0.018260 0.067892 0.090 Uiso 1 1 calc R U . . .
C53 C 0.3059(3) 0.01428(17) 0.1201(2) 0.0566(9) Uani 1 1 d . . . . .
H53 H 0.346563 0.001943 0.079216 0.068 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.944(3) . ?
Ge1 C36 1.966(3) . ?
Ge1 C42 1.956(3) . ?
Ge1 C48 1.954(3) . ?
Cu1 C1 1.923(3) . ?
Cu1 C28 1.916(3) . ?
N1 C1 1.365(3) . ?
N1 C2 1.375(4) . ?
N1 C4 1.445(4) . ?
N2 C1 1.373(4) . ?
N2 C3 1.394(3) . ?
N2 C16 1.439(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.333(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(4) . ?
C4 C9 1.380(4) . ?
C5 C6 1.376(5) . ?
C5 C10 1.518(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(4) . ?
C9 C13 1.518(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.527(5) . ?
C10 C12 1.518(5) . ?
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 1.518(5) . ?
C13 C15 1.512(5) . ?
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 1.394(4) . ?
C16 C21 1.396(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.522(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.409(5) . ?
C21 C25 1.504(5) . ?
C22 H22 1.0000 . ?
C22 C23 1.521(5) . ?
C22 C24 1.529(5) . ?
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 1.548(5) . ?
C25 C27 1.527(5) . ?
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 H28 0.98(3) . ?
C28 C29 1.350(4) . ?
C29 C30 1.482(4) . ?
C30 C31 1.397(4) . ?
C30 C35 1.397(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(4) . ?
C36 C41 1.380(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.375(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(4) . ?
C42 C47 1.389(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.368(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(5) . ?
C48 C53 1.372(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.357(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(5) . ?
C53 H53 0.9500 . ?

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 112.60(12) . . ?
C29 Ge1 C42 111.23(12) . . ?
C29 Ge1 C48 108.91(12) . . ?
C42 Ge1 C36 108.94(12) . . ?
C48 Ge1 C36 106.69(12) . . ?
C48 Ge1 C42 108.29(14) . . ?
C28 Cu1 C1 158.52(12) . . ?
C1 N1 C2 112.5(2) . . ?
C1 N1 C4 125.0(2) . . ?
C2 N1 C4 122.4(2) . . ?
C1 N2 C3 111.4(2) . . ?
C1 N2 C16 128.5(2) . . ?
C3 N2 C16 120.2(2) . . ?
N1 C1 Cu1 117.3(2) . . ?
N1 C1 N2 102.5(2) . . ?
N2 C1 Cu1 140.1(2) . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.9(2) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N1 118.5(3) . . ?
C9 C4 N1 118.3(3) . . ?
C9 C4 C5 123.0(3) . . ?
C4 C5 C10 121.0(3) . . ?
C6 C5 C4 117.2(3) . . ?
C6 C5 C10 121.8(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.1(3) . . ?
C4 C9 C13 123.0(3) . . ?
C8 C9 C13 119.9(3) . . ?
C5 C10 H10 107.8 . . ?
C5 C10 C11 113.7(3) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 C5 110.7(3) . . ?
C12 C10 H10 107.8 . . ?
C12 C10 C11 108.8(3) . . ?
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 107.7 . . ?
C9 C13 C14 110.0(3) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 C9 112.3(3) . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 111.3(3) . . ?
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 N2 117.8(3) . . ?
C17 C16 C21 123.7(3) . . ?
C21 C16 N2 118.1(3) . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C22 121.7(3) . . ?
C18 C17 C22 121.4(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.1(3) . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 116.4(3) . . ?
C16 C21 C25 122.1(3) . . ?
C20 C21 C25 121.5(3) . . ?
C17 C22 H22 107.2 . . ?
C17 C22 C24 110.3(3) . . ?
C23 C22 C17 114.0(3) . . ?
C23 C22 H22 107.2 . . ?
C23 C22 C24 110.6(3) . . ?
C24 C22 H22 107.2 . . ?
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 107.4 . . ?
C21 C25 C26 113.3(4) . . ?
C21 C25 C27 111.0(3) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C27 C25 C26 110.0(3) . . ?
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 . . ?
Cu1 C28 H28 110.7(19) . . ?
C29 C28 Cu1 140.9(2) . . ?
C29 C28 H28 107.7(19) . . ?
C28 C29 Ge1 119.3(2) . . ?
C28 C29 C30 124.2(3) . . ?
C30 C29 Ge1 116.5(2) . . ?
C31 C30 C29 121.8(3) . . ?
C35 C30 C29 121.0(3) . . ?
C35 C30 C31 117.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C37 C36 Ge1 120.0(2) . . ?
C41 C36 Ge1 122.6(2) . . ?
C41 C36 C37 117.2(3) . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.9(3) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.2 . . ?
C40 C41 C36 121.6(3) . . ?
C40 C41 H41 119.2 . . ?
C43 C42 Ge1 120.7(2) . . ?
C43 C42 C47 117.4(3) . . ?
C47 C42 Ge1 121.9(2) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C42 C47 H47 119.4 . . ?
C46 C47 C42 121.3(4) . . ?
C46 C47 H47 119.4 . . ?
C49 C48 Ge1 120.7(2) . . ?
C53 C48 Ge1 120.2(3) . . ?
C53 C48 C49 119.0(3) . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.3(4) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 120.4 . . ?
C51 C52 C53 119.2(4) . . ?
C53 C52 H52 120.4 . . ?
C48 C53 C52 120.2(4) . . ?
C48 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?

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 C29 C30 C31 142.9(2) . . . . ?
Ge1 C29 C30 C35 -35.6(3) . . . . ?
Ge1 C36 C37 C38 -174.0(3) . . . . ?
Ge1 C36 C41 C40 173.7(2) . . . . ?
Ge1 C42 C43 C44 -178.4(3) . . . . ?
Ge1 C42 C47 C46 179.1(3) . . . . ?
Ge1 C48 C49 C50 175.4(3) . . . . ?
Ge1 C48 C53 C52 -175.1(3) . . . . ?
Cu1 C28 C29 Ge1 5.4(5) . . . . ?
Cu1 C28 C29 C30 -173.7(3) . . . . ?
N1 C2 C3 N2 0.2(3) . . . . ?
N1 C4 C5 C6 175.7(3) . . . . ?
N1 C4 C5 C10 -5.9(4) . . . . ?
N1 C4 C9 C8 -176.3(3) . . . . ?
N1 C4 C9 C13 2.5(5) . . . . ?
N2 C16 C17 C18 173.9(3) . . . . ?
N2 C16 C17 C22 -5.9(4) . . . . ?
N2 C16 C21 C20 -175.0(2) . . . . ?
N2 C16 C21 C25 3.8(4) . . . . ?
C1 N1 C2 C3 -0.7(3) . . . . ?
C1 N1 C4 C5 101.0(3) . . . . ?
C1 N1 C4 C9 -83.1(4) . . . . ?
C1 N2 C3 C2 0.4(3) . . . . ?
C1 N2 C16 C17 98.7(3) . . . . ?
C1 N2 C16 C21 -88.2(4) . . . . ?
C2 N1 C1 Cu1 -176.08(19) . . . . ?
C2 N1 C1 N2 0.8(3) . . . . ?
C2 N1 C4 C5 -82.9(3) . . . . ?
C2 N1 C4 C9 93.0(3) . . . . ?
C3 N2 C1 Cu1 175.0(2) . . . . ?
C3 N2 C1 N1 -0.7(3) . . . . ?
C3 N2 C16 C17 -81.1(3) . . . . ?
C3 N2 C16 C21 92.0(3) . . . . ?
C4 N1 C1 Cu1 0.4(4) . . . . ?
C4 N1 C1 N2 177.3(2) . . . . ?
C4 N1 C2 C3 -177.2(3) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C4 C5 C10 C11 146.6(3) . . . . ?
C4 C5 C10 C12 -90.5(4) . . . . ?
C4 C9 C13 C14 -113.9(4) . . . . ?
C4 C9 C13 C15 121.6(4) . . . . ?
C5 C4 C9 C8 -0.6(5) . . . . ?
C5 C4 C9 C13 178.3(3) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C5 C10 C11 -35.0(5) . . . . ?
C6 C5 C10 C12 87.9(4) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C4 0.9(6) . . . . ?
C7 C8 C9 C13 -178.0(4) . . . . ?
C8 C9 C13 C14 64.9(4) . . . . ?
C8 C9 C13 C15 -59.6(5) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C9 C4 C5 C10 178.4(3) . . . . ?
C10 C5 C6 C7 -178.0(3) . . . . ?
C16 N2 C1 Cu1 -4.8(5) . . . . ?
C16 N2 C1 N1 179.5(3) . . . . ?
C16 N2 C3 C2 -179.8(3) . . . . ?
C16 C17 C18 C19 0.6(5) . . . . ?
C16 C17 C22 C23 149.9(3) . . . . ?
C16 C17 C22 C24 -85.0(4) . . . . ?
C16 C21 C25 C26 -145.4(3) . . . . ?
C16 C21 C25 C27 90.2(4) . . . . ?
C17 C16 C21 C20 -2.3(4) . . . . ?
C17 C16 C21 C25 176.5(3) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C18 C17 C22 C23 -29.9(5) . . . . ?
C18 C17 C22 C24 95.3(4) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C16 1.8(5) . . . . ?
C19 C20 C21 C25 -177.0(3) . . . . ?
C20 C21 C25 C26 33.3(4) . . . . ?
C20 C21 C25 C27 -91.1(4) . . . . ?
C21 C16 C17 C18 1.1(5) . . . . ?
C21 C16 C17 C22 -178.7(3) . . . . ?
C22 C17 C18 C19 -179.6(3) . . . . ?
C28 C29 C30 C31 -38.0(4) . . . . ?
C28 C29 C30 C35 143.5(3) . . . . ?
C29 C30 C31 C32 -179.3(3) . . . . ?
C29 C30 C35 C34 178.4(3) . . . . ?
C30 C31 C32 C33 0.3(5) . . . . ?
C31 C30 C35 C34 -0.1(4) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C33 C34 C35 -2.1(5) . . . . ?
C33 C34 C35 C30 1.6(5) . . . . ?
C35 C30 C31 C32 -0.8(4) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C37 C36 C41 C40 -2.1(4) . . . . ?
C37 C38 C39 C40 -1.3(6) . . . . ?
C38 C39 C40 C41 1.1(5) . . . . ?
C39 C40 C41 C36 0.6(5) . . . . ?
C41 C36 C37 C38 2.0(5) . . . . ?
C42 C43 C44 C45 -0.9(6) . . . . ?
C43 C42 C47 C46 -0.4(5) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
C45 C46 C47 C42 -0.5(6) . . . . ?
C47 C42 C43 C44 1.1(5) . . . . ?
C48 C49 C50 C51 0.0(5) . . . . ?
C49 C48 C53 C52 1.2(5) . . . . ?
C49 C50 C51 C52 0.5(6) . . . . ?
C50 C51 C52 C53 -0.2(6) . . . . ?
C51 C52 C53 C48 -0.6(5) . . . . ?
C53 C48 C49 C50 -0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s22djl01
_database_code_depnum_ccdc_archive 'CCDC 2221286'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C45 H51 Cu Ge N2)'
_chemical_formula_sum            'C90 H102 Cu2 Ge2 N4'
_chemical_formula_weight         1512.01
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.02640(10)
_cell_length_b                   19.2655(3)
_cell_length_c                   20.3965(3)
_cell_angle_alpha                86.2830(10)
_cell_angle_beta                 77.2810(10)
_cell_angle_gamma                73.4720(10)
_cell_volume                     4051.84(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30956
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0520
_cell_measurement_theta_min      4.2810
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86780
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.114
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48122
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.348
_diffrn_reflns_theta_min         4.279
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14862
_reflns_number_total             16059
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16059
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.066
_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)+(0.0472P)²+1.8901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          
;
C11 and C12 were treated for 55:45 disorder in this structure, 
where it was noted that there are two molecules of the copper complex 
in the asymmetric unit. Distance and ADP restraints were employed, 
on merit, in the disordered region to assist convergence.
;
_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. Restrained distances
 C10-C12 \\sim C10-C12B
 with sigma of 0.02
 C10-C11 \\sim C10-C11B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C11B \\sim C11 \\sim C12 \\sim C12B: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H10(0.55) H10A(0.45) C11(0.55) H11A(0.55) H11B(0.55) H11C(0.55)
 C12(0.55) H12A(0.55) H12B(0.55) H12C(0.55) C11B(0.45) H11D(0.45) H11E(0.45)
 H11F(0.45) C12B(0.45) H12D(0.45) H12E(0.45) H12F(0.45)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C10(H10A), C016(H016), C19(H19), C22(H22), C10A(H10B), C13A(H13A),
 C22A(H22A), C25A(H25A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C15(H15), C16(H16), C17(H17),
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
 C2A(H2A), C3A(H3A), C6A(H6A), C7A(H7A), C8A(H8A), C18A(H18A), C19A(H19A),
 C20A(H20D), C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A),
 C35A(H35A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C41A(H41A),
 C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A)
5.c Idealised Me refined as rotating group:
 C01Q(H01A,H01B,H01C), C02E(H02A,H02B,H02C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C11B(H11D,H11E,H11F), C12B(H12D,H12E,H12F), C11A(H11G,
 H11H,H11I), C12A(H12G,H12H,H12I), C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C),
 C23A(H23D,H23E,H23F), C24A(H24D,H24E,H24F), C26A(H26A,H26B,H26C), C27A(H27A,
 H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.67549(2) 0.73971(2) 0.47059(2) 0.02784(6) Uani 1 1 d . . . . .
Cu1 Cu 0.46619(2) 0.73906(2) 0.47234(2) 0.02759(7) Uani 1 1 d . . . . .
N1 N 0.20935(13) 0.81419(7) 0.45141(7) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.22676(13) 0.70131(7) 0.46125(7) 0.0251(3) Uani 1 1 d . . . . .
C1 C 0.29212(15) 0.75042(8) 0.46414(8) 0.0230(3) Uani 1 1 d . . . . .
C01Q C 0.0751(2) 0.61827(13) 0.64291(11) 0.0484(5) Uani 1 1 d . . . . .
H01A H 0.035504 0.651643 0.680904 0.073 Uiso 1 1 calc R U . . .
H01B H 0.111983 0.569712 0.659643 0.073 Uiso 1 1 calc R U . . .
H01C H 0.009104 0.616727 0.618178 0.073 Uiso 1 1 calc R U . . .
C2 C 0.09551(16) 0.80491(9) 0.44015(9) 0.0282(3) Uani 1 1 d . . . . .
H2 H 0.023839 0.841667 0.430068 0.034 Uiso 1 1 calc R U . . .
C02E C 0.2822(3) 0.65111(15) 0.63445(13) 0.0562(6) Uani 1 1 d . . . . .
H02A H 0.321636 0.603709 0.652565 0.084 Uiso 1 1 calc R U . . .
H02B H 0.240284 0.685554 0.671443 0.084 Uiso 1 1 calc R U . . .
H02C H 0.349400 0.668467 0.603822 0.084 Uiso 1 1 calc R U . . .
C3 C 0.10658(16) 0.73359(10) 0.44634(9) 0.0300(4) Uani 1 1 d . . . . .
H3 H 0.044281 0.709983 0.441447 0.036 Uiso 1 1 calc R U . . .
C4 C 0.27602(16) 0.62426(9) 0.47099(9) 0.0281(3) Uani 1 1 d . . . . .
C5 C 0.34588(18) 0.58182(10) 0.41465(10) 0.0346(4) Uani 1 1 d . . . . .
C6 C 0.3844(2) 0.50689(11) 0.42457(12) 0.0425(5) Uani 1 1 d . . . . .
H6 H 0.431777 0.476095 0.387566 0.051 Uiso 1 1 calc R U . . .
C7 C 0.3547(2) 0.47720(10) 0.48708(13) 0.0456(5) Uani 1 1 d . . . . .
H7 H 0.380295 0.426111 0.492576 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2882(2) 0.52072(10) 0.54196(11) 0.0420(5) Uani 1 1 d . . . . .
H8 H 0.270028 0.499248 0.584939 0.050 Uiso 1 1 calc R U . . .
C9 C 0.24731(17) 0.59588(9) 0.53519(10) 0.0324(4) Uani 1 1 d . . . . .
C10 C 0.3803(2) 0.61514(12) 0.34603(10) 0.0422(5) Uani 1 1 d D . . . .
H10 H 0.368647 0.667561 0.353831 0.051 Uiso 0.55 1 calc R U P A 1
H10A H 0.330783 0.667520 0.347885 0.051 Uiso 0.45 1 calc R U P B 2
C13 C 0.23895(15) 0.88295(8) 0.44722(8) 0.0236(3) Uani 1 1 d . . . . .
C14 C 0.30254(17) 0.90335(9) 0.38540(9) 0.0288(3) Uani 1 1 d . . . . .
C15 C 0.32793(18) 0.97059(10) 0.38258(10) 0.0351(4) Uani 1 1 d . . . . .
H15 H 0.370741 0.986701 0.341304 0.042 Uiso 1 1 calc R U . . .
C16 C 0.29206(19) 1.01386(10) 0.43849(11) 0.0374(4) Uani 1 1 d . . . . .
H16 H 0.310774 1.059292 0.435464 0.045 Uiso 1 1 calc R U . . .
C016 C 0.1817(2) 0.64426(10) 0.59632(10) 0.0390(4) Uani 1 1 d . . . . .
H016 H 0.141190 0.693591 0.579777 0.047 Uiso 1 1 calc R U . . .
C17 C 0.22906(19) 0.99192(10) 0.49902(10) 0.0345(4) Uani 1 1 d . . . . .
H17 H 0.204811 1.022567 0.537130 0.041 Uiso 1 1 calc R U . . .
C18 C 0.20052(16) 0.92552(9) 0.50506(9) 0.0273(3) Uani 1 1 d . . . . .
C19 C 0.3388(2) 0.85640(12) 0.32362(9) 0.0397(4) Uani 1 1 d . . . . .
H19 H 0.330109 0.807273 0.338643 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4773(2) 0.84742(16) 0.28551(13) 0.0580(6) Uani 1 1 d . . . . .
H20A H 0.536679 0.828259 0.315904 0.087 Uiso 1 1 calc R U . . .
H20B H 0.487246 0.894511 0.267923 0.087 Uiso 1 1 calc R U . . .
H20C H 0.497374 0.813720 0.248117 0.087 Uiso 1 1 calc R U . . .
C21 C 0.2432(3) 0.8876(2) 0.27789(14) 0.0847(11) Uani 1 1 d . . . . .
H21A H 0.254924 0.933988 0.259334 0.127 Uiso 1 1 calc R U . . .
H21B H 0.154550 0.894922 0.303946 0.127 Uiso 1 1 calc R U . . .
H21C H 0.258930 0.853708 0.241089 0.127 Uiso 1 1 calc R U . . .
C22 C 0.13608(19) 0.89958(10) 0.57197(9) 0.0342(4) Uani 1 1 d . . . . .
H22 H 0.096462 0.861607 0.562550 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2380(2) 0.86441(12) 0.61353(11) 0.0481(5) Uani 1 1 d . . . . .
H23A H 0.278404 0.900577 0.623514 0.072 Uiso 1 1 calc R U . . .
H23B H 0.304281 0.824565 0.587946 0.072 Uiso 1 1 calc R U . . .
H23C H 0.196454 0.845618 0.655667 0.072 Uiso 1 1 calc R U . . .
C24 C 0.0285(2) 0.95985(12) 0.61202(10) 0.0422(4) Uani 1 1 d . . . . .
H24A H -0.033730 0.983221 0.584099 0.063 Uiso 1 1 calc R U . . .
H24B H 0.065927 0.995754 0.625415 0.063 Uiso 1 1 calc R U . . .
H24C H -0.015802 0.939232 0.652226 0.063 Uiso 1 1 calc R U . . .
C25 C 0.81741(18) 0.65556(10) 0.42985(10) 0.0342(4) Uani 1 1 d . . . . .
C26 C 0.8291(3) 0.63687(13) 0.36353(12) 0.0516(6) Uani 1 1 d . . . . .
H26 H 0.766798 0.663240 0.338917 0.062 Uiso 1 1 calc R U . . .
C27 C 0.9321(3) 0.57945(17) 0.33260(14) 0.0727(9) Uani 1 1 d . . . . .
H27 H 0.939314 0.567273 0.287240 0.087 Uiso 1 1 calc R U . . .
C28 C 1.0223(3) 0.54090(15) 0.36783(17) 0.0688(9) Uani 1 1 d . . . . .
H28 H 1.092114 0.502268 0.346636 0.083 Uiso 1 1 calc R U . . .
C29 C 1.0124(2) 0.55764(12) 0.43275(15) 0.0553(7) Uani 1 1 d . . . . .
H29 H 1.075133 0.530720 0.456897 0.066 Uiso 1 1 calc R U . . .
C30 C 0.90999(17) 0.61449(10) 0.46408(11) 0.0371(4) Uani 1 1 d . . . . .
H30 H 0.903379 0.625345 0.509723 0.044 Uiso 1 1 calc R U . . .
C31 C 0.71998(18) 0.82114(10) 0.41441(9) 0.0320(4) Uani 1 1 d . . . . .
C32 C 0.83017(19) 0.81257(11) 0.36362(10) 0.0374(4) Uani 1 1 d . . . . .
H32 H 0.892501 0.766609 0.357447 0.045 Uiso 1 1 calc R U . . .
C33 C 0.8516(2) 0.86995(13) 0.32137(11) 0.0446(5) Uani 1 1 d . . . . .
H33 H 0.927511 0.862858 0.286890 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7615(2) 0.93708(12) 0.33010(12) 0.0471(5) Uani 1 1 d . . . . .
H34 H 0.775119 0.976187 0.301345 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6522(2) 0.94726(12) 0.38039(12) 0.0464(5) Uani 1 1 d . . . . .
H35 H 0.590897 0.993559 0.386728 0.056 Uiso 1 1 calc R U . . .
C36 C 0.6311(2) 0.88973(11) 0.42205(11) 0.0394(4) Uani 1 1 d . . . . .
H36 H 0.554858 0.897296 0.456349 0.047 Uiso 1 1 calc R U . . .
C37 C 0.71477(16) 0.75083(9) 0.55883(9) 0.0287(3) Uani 1 1 d . . . . .
C38 C 0.80309(17) 0.78667(10) 0.56738(10) 0.0335(4) Uani 1 1 d . . . . .
H38 H 0.845435 0.808469 0.529479 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8313(2) 0.79157(12) 0.62969(11) 0.0430(5) Uani 1 1 d . . . . .
H39 H 0.892511 0.816229 0.633995 0.052 Uiso 1 1 calc R U . . .
C40 C 0.7700(2) 0.76039(13) 0.68557(11) 0.0488(5) Uani 1 1 d . . . . .
H40 H 0.789366 0.763136 0.728307 0.059 Uiso 1 1 calc R U . . .
C41 C 0.6810(2) 0.72547(13) 0.67857(11) 0.0519(5) Uani 1 1 d . . . . .
H41 H 0.637866 0.704443 0.716762 0.062 Uiso 1 1 calc R U . . .
C42 C 0.6535(2) 0.72072(12) 0.61600(11) 0.0419(4) Uani 1 1 d . . . . .
H42 H 0.591635 0.696394 0.612102 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5212(6) 0.5840(4) 0.3096(3) 0.0651(16) Uani 0.55 1 d D U P C 1
H11A H 0.541370 0.614304 0.270559 0.098 Uiso 0.55 1 calc R U P C 1
H11B H 0.533905 0.534622 0.294650 0.098 Uiso 0.55 1 calc R U P C 1
H11C H 0.578634 0.583109 0.340327 0.098 Uiso 0.55 1 calc R U P C 1
C12 C 0.2874(7) 0.6122(5) 0.2995(4) 0.072(2) Uani 0.55 1 d D U P C 1
H12A H 0.292816 0.561624 0.291845 0.108 Uiso 0.55 1 calc R U P C 1
H12B H 0.312530 0.635347 0.256377 0.108 Uiso 0.55 1 calc R U P C 1
H12C H 0.198471 0.637828 0.320899 0.108 Uiso 0.55 1 calc R U P C 1
C11B C 0.5242(8) 0.6098(5) 0.3317(4) 0.067(2) Uani 0.45 1 d D U P C 2
H11D H 0.548243 0.632844 0.288436 0.100 Uiso 0.45 1 calc R U P C 2
H11E H 0.574175 0.558729 0.330129 0.100 Uiso 0.45 1 calc R U P C 2
H11F H 0.542668 0.634353 0.367415 0.100 Uiso 0.45 1 calc R U P C 2
C12B C 0.3419(11) 0.5790(6) 0.2941(5) 0.081(3) Uani 0.45 1 d D U P C 2
H12D H 0.372163 0.597525 0.249414 0.121 Uiso 0.45 1 calc R U P C 2
H12E H 0.247412 0.589275 0.303289 0.121 Uiso 0.45 1 calc R U P C 2
H12F H 0.380904 0.526588 0.295559 0.121 Uiso 0.45 1 calc R U P C 2
Ge1A Ge 0.88127(2) 0.27020(2) 0.04682(2) 0.02944(6) Uani 1 1 d . . . . .
Cu1A Cu 0.67219(2) 0.26719(2) 0.05018(2) 0.02713(7) Uani 1 1 d . . . . .
N1A N 0.47806(13) 0.18670(7) 0.07455(7) 0.0253(3) Uani 1 1 d . . . . .
N2A N 0.38833(13) 0.29865(7) 0.06036(7) 0.0232(3) Uani 1 1 d . . . . .
C1A C 0.50514(15) 0.25118(9) 0.06017(8) 0.0230(3) Uani 1 1 d . . . . .
C2A C 0.34681(17) 0.19422(10) 0.08369(9) 0.0312(4) Uani 1 1 d . . . . .
H2A H 0.305036 0.156813 0.094081 0.037 Uiso 1 1 calc R U . . .
C3A C 0.29003(16) 0.26483(10) 0.07498(9) 0.0295(3) Uani 1 1 d . . . . .
H3A H 0.200232 0.287170 0.078210 0.035 Uiso 1 1 calc R U . . .
C4A C 0.36844(15) 0.37496(9) 0.04428(9) 0.0253(3) Uani 1 1 d . . . . .
C5A C 0.36575(16) 0.39666(9) -0.02227(9) 0.0288(3) Uani 1 1 d . . . . .
C6A C 0.34106(19) 0.47079(10) -0.03609(10) 0.0360(4) Uani 1 1 d . . . . .
H6A H 0.336858 0.487562 -0.080597 0.043 Uiso 1 1 calc R U . . .
C7A C 0.3227(2) 0.51999(10) 0.01387(11) 0.0392(4) Uani 1 1 d . . . . .
H7A H 0.306428 0.570149 0.003449 0.047 Uiso 1 1 calc R U . . .
C8A C 0.32787(19) 0.49675(10) 0.07892(11) 0.0369(4) Uani 1 1 d . . . . .
H8A H 0.315949 0.531173 0.112742 0.044 Uiso 1 1 calc R U . . .
C9A C 0.35044(16) 0.42314(9) 0.09585(9) 0.0301(3) Uani 1 1 d . . . . .
C10A C 0.3964(2) 0.34247(10) -0.07852(9) 0.0355(4) Uani 1 1 d . . . . .
H10B H 0.386668 0.295377 -0.057714 0.043 Uiso 1 1 calc R U . . .
C11A C 0.5370(2) 0.33059(14) -0.11509(12) 0.0532(6) Uani 1 1 d . . . . .
H11G H 0.557904 0.294851 -0.150861 0.080 Uiso 1 1 calc R U . . .
H11H H 0.593750 0.312845 -0.083201 0.080 Uiso 1 1 calc R U . . .
H11I H 0.549696 0.376453 -0.134722 0.080 Uiso 1 1 calc R U . . .
C12A C 0.3061(2) 0.36503(14) -0.12784(11) 0.0495(5) Uani 1 1 d . . . . .
H12G H 0.317752 0.409610 -0.150986 0.074 Uiso 1 1 calc R U . . .
H12H H 0.216180 0.373483 -0.103291 0.074 Uiso 1 1 calc R U . . .
H12I H 0.326404 0.326489 -0.160914 0.074 Uiso 1 1 calc R U . . .
C13A C 0.35780(19) 0.39866(11) 0.16742(9) 0.0354(4) Uani 1 1 d . . . . .
H13A H 0.364890 0.345681 0.170052 0.043 Uiso 1 1 calc R U . . .
C14A C 0.4801(2) 0.40883(16) 0.18422(13) 0.0564(6) Uani 1 1 d . . . . .
H14A H 0.474954 0.460512 0.183076 0.085 Uiso 1 1 calc R U . . .
H14B H 0.556025 0.383048 0.151144 0.085 Uiso 1 1 calc R U . . .
H14C H 0.487844 0.389446 0.229205 0.085 Uiso 1 1 calc R U . . .
C15A C 0.2366(2) 0.43697(13) 0.21782(11) 0.0496(5) Uani 1 1 d . . . . .
H15A H 0.246981 0.421480 0.263463 0.074 Uiso 1 1 calc R U . . .
H15B H 0.161597 0.424633 0.208670 0.074 Uiso 1 1 calc R U . . .
H15C H 0.223164 0.489450 0.213755 0.074 Uiso 1 1 calc R U . . .
C16A C 0.57541(17) 0.11816(9) 0.07592(9) 0.0297(3) Uani 1 1 d . . . . .
C17A C 0.6353(2) 0.08195(11) 0.01541(10) 0.0400(4) Uani 1 1 d . . . . .
C18A C 0.7289(2) 0.01579(12) 0.01728(12) 0.0491(5) Uani 1 1 d . . . . .
H18A H 0.772327 -0.009982 -0.023237 0.059 Uiso 1 1 calc R U . . .
C19A C 0.7586(2) -0.01239(11) 0.07776(13) 0.0471(5) Uani 1 1 d . . . . .
H19A H 0.822159 -0.057464 0.078466 0.057 Uiso 1 1 calc R U . . .
C20A C 0.6969(2) 0.02421(11) 0.13681(11) 0.0420(5) Uani 1 1 d . . . . .
H20D H 0.718117 0.003808 0.177888 0.050 Uiso 1 1 calc R U . . .
C21A C 0.60335(17) 0.09107(10) 0.13759(10) 0.0325(4) Uani 1 1 d . . . . .
C22A C 0.6094(3) 0.11378(13) -0.05195(11) 0.0554(6) Uani 1 1 d . . . . .
H22A H 0.531775 0.156818 -0.043062 0.066 Uiso 1 1 calc R U . . .
C23A C 0.7243(3) 0.13987(14) -0.08975(12) 0.0686(8) Uani 1 1 d . . . . .
H23D H 0.743393 0.172344 -0.060851 0.103 Uiso 1 1 calc R U . . .
H23E H 0.703112 0.165883 -0.130467 0.103 Uiso 1 1 calc R U . . .
H23F H 0.800107 0.098124 -0.102162 0.103 Uiso 1 1 calc R U . . .
C24A C 0.5797(3) 0.05972(18) -0.09394(14) 0.0688(8) Uani 1 1 d . . . . .
H24D H 0.657649 0.019439 -0.107495 0.103 Uiso 1 1 calc R U . . .
H24E H 0.552313 0.084099 -0.134069 0.103 Uiso 1 1 calc R U . . .
H24F H 0.510363 0.041102 -0.067058 0.103 Uiso 1 1 calc R U . . .
C25A C 0.54178(19) 0.13207(11) 0.20253(10) 0.0389(4) Uani 1 1 d . . . . .
H25A H 0.470123 0.174405 0.193616 0.047 Uiso 1 1 calc R U . . .
C26A C 0.6399(3) 0.16122(19) 0.22607(13) 0.0679(8) Uani 1 1 d . . . . .
H26A H 0.598382 0.188476 0.267829 0.102 Uiso 1 1 calc R U . . .
H26B H 0.672017 0.193176 0.191448 0.102 Uiso 1 1 calc R U . . .
H26C H 0.712464 0.120735 0.234053 0.102 Uiso 1 1 calc R U . . .
C27A C 0.4828(3) 0.08493(16) 0.25622(14) 0.0738(10) Uani 1 1 d . . . . .
H27A H 0.549474 0.040409 0.262453 0.111 Uiso 1 1 calc R U . . .
H27B H 0.412290 0.072643 0.241880 0.111 Uiso 1 1 calc R U . . .
H27C H 0.448923 0.111553 0.298734 0.111 Uiso 1 1 calc R U . . .
C28A C 0.99644(18) 0.25641(10) -0.04356(10) 0.0345(4) Uani 1 1 d . . . . .
C29A C 0.9493(2) 0.28889(17) -0.09928(12) 0.0593(7) Uani 1 1 d . . . . .
H29A H 0.862365 0.318334 -0.092958 0.071 Uiso 1 1 calc R U . . .
C30A C 1.0253(3) 0.2796(2) -0.16384(13) 0.0722(8) Uani 1 1 d . . . . .
H30A H 0.991117 0.303416 -0.200762 0.087 Uiso 1 1 calc R U . . .
C31A C 1.1509(3) 0.23551(17) -0.17422(13) 0.0626(7) Uani 1 1 d . . . . .
H31A H 1.202410 0.227571 -0.218447 0.075 Uiso 1 1 calc R U . . .
C32A C 1.2010(2) 0.20318(13) -0.12008(13) 0.0525(6) Uani 1 1 d . . . . .
H32A H 1.288103 0.173914 -0.126790 0.063 Uiso 1 1 calc R U . . .
C33A C 1.12420(19) 0.21334(11) -0.05554(11) 0.0401(4) Uani 1 1 d . . . . .
H33A H 1.159751 0.190324 -0.018696 0.048 Uiso 1 1 calc R U . . .
C34A C 0.91062(16) 0.35478(10) 0.08426(9) 0.0313(4) Uani 1 1 d . . . . .
C35A C 0.99331(17) 0.39349(10) 0.04827(10) 0.0348(4) Uani 1 1 d . . . . .
H35A H 1.037520 0.379248 0.003635 0.042 Uiso 1 1 calc R U . . .
C36A C 1.0125(2) 0.45256(12) 0.07633(12) 0.0441(5) Uani 1 1 d . . . . .
H36A H 1.070544 0.477466 0.051090 0.053 Uiso 1 1 calc R U . . .
C37A C 0.9477(2) 0.47498(13) 0.14048(13) 0.0504(5) Uani 1 1 d . . . . .
H37A H 0.960440 0.515406 0.159503 0.060 Uiso 1 1 calc R U . . .
C38A C 0.8634(2) 0.43801(14) 0.17722(12) 0.0521(6) Uani 1 1 d . . . . .
H38A H 0.818225 0.453108 0.221517 0.063 Uiso 1 1 calc R U . . .
C39A C 0.8455(2) 0.37898(12) 0.14901(10) 0.0421(4) Uani 1 1 d . . . . .
H39A H 0.787263 0.354339 0.174490 0.051 Uiso 1 1 calc R U . . .
C40A C 0.96283(16) 0.18805(10) 0.10157(10) 0.0353(4) Uani 1 1 d . . . . .
C41A C 1.0168(2) 0.19569(13) 0.15519(12) 0.0449(5) Uani 1 1 d . . . . .
H41A H 1.022673 0.242046 0.164904 0.054 Uiso 1 1 calc R U . . .
C42A C 1.0627(2) 0.13634(15) 0.19522(14) 0.0584(6) Uani 1 1 d . . . . .
H42A H 1.098895 0.142716 0.231800 0.070 Uiso 1 1 calc R U . . .
C43A C 1.0553(2) 0.06900(14) 0.18163(14) 0.0573(6) Uani 1 1 d . . . . .
H43A H 1.087042 0.028688 0.208590 0.069 Uiso 1 1 calc R U . . .
C44A C 1.0021(2) 0.05991(12) 0.12894(14) 0.0533(6) Uani 1 1 d . . . . .
H44A H 0.996523 0.013344 0.119684 0.064 Uiso 1 1 calc R U . . .
C45A C 0.9561(2) 0.11898(11) 0.08907(12) 0.0444(5) Uani 1 1 d . . . . .
H45A H 0.919638 0.112084 0.052760 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3038(3) . ?
Ge1 C25 1.9815(19) . ?
Ge1 C31 1.9929(18) . ?
Ge1 C37 1.9797(18) . ?
Cu1 C1 1.9126(16) . ?
N1 C1 1.354(2) . ?
N1 C2 1.386(2) . ?
N1 C13 1.4449(19) . ?
N2 C1 1.353(2) . ?
N2 C3 1.385(2) . ?
N2 C4 1.445(2) . ?
C01Q H01A 0.9800 . ?
C01Q H01B 0.9800 . ?
C01Q H01C 0.9800 . ?
C01Q C016 1.522(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.345(2) . ?
C02E H02A 0.9800 . ?
C02E H02B 0.9800 . ?
C02E H02C 0.9800 . ?
C02E C016 1.526(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 C9 1.392(3) . ?
C5 C6 1.399(3) . ?
C5 C10 1.518(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.396(3) . ?
C9 C016 1.522(3) . ?
C10 H10 1.0000 . ?
C10 H10A 1.0000 . ?
C10 C11 1.532(6) . ?
C10 C12 1.556(8) . ?
C10 C11B 1.523(8) . ?
C10 C12B 1.499(8) . ?
C13 C14 1.393(2) . ?
C13 C18 1.397(2) . ?
C14 C15 1.396(2) . ?
C14 C19 1.512(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C016 H016 1.0000 . ?
C17 H17 0.9500 . ?
C17 C18 1.394(2) . ?
C18 C22 1.518(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.520(3) . ?
C19 C21 1.531(3) . ?
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 H22 1.0000 . ?
C22 C23 1.534(3) . ?
C22 C24 1.528(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 C26 1.391(3) . ?
C25 C30 1.392(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.357(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.397(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(3) . ?
C31 C36 1.398(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 C42 1.393(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(3) . ?
C42 H42 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
Ge1A Cu1A 2.3085(3) . ?
Ge1A C28A 1.9804(19) . ?
Ge1A C34A 1.9781(19) . ?
Ge1A C40A 1.9910(18) . ?
Cu1A C1A 1.9182(16) . ?
N1A C1A 1.358(2) . ?
N1A C2A 1.384(2) . ?
N1A C16A 1.449(2) . ?
N2A C1A 1.350(2) . ?
N2A C3A 1.386(2) . ?
N2A C4A 1.450(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.344(2) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.398(2) . ?
C4A C9A 1.392(2) . ?
C5A C6A 1.398(2) . ?
C5A C10A 1.518(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.380(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.381(3) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.402(3) . ?
C9A C13A 1.517(3) . ?
C10A H10B 1.0000 . ?
C10A C11A 1.524(3) . ?
C10A C12A 1.527(3) . ?
C11A H11G 0.9800 . ?
C11A H11H 0.9800 . ?
C11A H11I 0.9800 . ?
C12A H12G 0.9800 . ?
C12A H12H 0.9800 . ?
C12A H12I 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.529(3) . ?
C13A C15A 1.523(3) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.392(3) . ?
C16A C21A 1.394(3) . ?
C17A C18A 1.398(3) . ?
C17A C22A 1.520(3) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.383(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.373(3) . ?
C20A H20D 0.9500 . ?
C20A C21A 1.401(3) . ?
C21A C25A 1.508(3) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.528(4) . ?
C22A C24A 1.535(4) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.525(3) . ?
C25A C27A 1.530(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C29A 1.391(3) . ?
C28A C33A 1.394(3) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.389(4) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.381(4) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.377(4) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.392(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.396(3) . ?
C34A C39A 1.396(3) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.394(3) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.377(3) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.390(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.388(3) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.389(3) . ?
C40A C45A 1.396(3) . ?
C41A H41A 0.9500 . ?
C41A C42A 1.400(3) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.372(4) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.375(4) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.395(3) . ?
C45A H45A 0.9500 . ?

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
C25 Ge1 Cu1 117.82(5) . . ?
C25 Ge1 C31 101.69(8) . . ?
C31 Ge1 Cu1 110.85(5) . . ?
C37 Ge1 Cu1 115.90(5) . . ?
C37 Ge1 C25 103.70(8) . . ?
C37 Ge1 C31 105.26(7) . . ?
C1 Cu1 Ge1 171.24(5) . . ?
C1 N1 C2 111.77(13) . . ?
C1 N1 C13 123.89(13) . . ?
C2 N1 C13 124.29(14) . . ?
C1 N2 C3 111.77(14) . . ?
C1 N2 C4 124.73(14) . . ?
C3 N2 C4 123.48(14) . . ?
N1 C1 Cu1 124.38(11) . . ?
N2 C1 Cu1 131.60(12) . . ?
N2 C1 N1 103.61(13) . . ?
H01A C01Q H01B 109.5 . . ?
H01A C01Q H01C 109.5 . . ?
H01B C01Q H01C 109.5 . . ?
C016 C01Q H01A 109.5 . . ?
C016 C01Q H01B 109.5 . . ?
C016 C01Q H01C 109.5 . . ?
N1 C2 H2 126.8 . . ?
C3 C2 N1 106.39(15) . . ?
C3 C2 H2 126.8 . . ?
H02A C02E H02B 109.5 . . ?
H02A C02E H02C 109.5 . . ?
H02B C02E H02C 109.5 . . ?
C016 C02E H02A 109.5 . . ?
C016 C02E H02B 109.5 . . ?
C016 C02E H02C 109.5 . . ?
N2 C3 H3 126.8 . . ?
C2 C3 N2 106.46(14) . . ?
C2 C3 H3 126.8 . . ?
C5 C4 N2 117.99(16) . . ?
C9 C4 N2 118.47(15) . . ?
C9 C4 C5 123.49(16) . . ?
C4 C5 C6 116.85(18) . . ?
C4 C5 C10 121.89(17) . . ?
C6 C5 C10 121.26(18) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.92(18) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.77(18) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.89(19) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 C8 117.02(17) . . ?
C4 C9 C016 121.92(16) . . ?
C8 C9 C016 120.95(17) . . ?
C5 C10 H10 106.5 . . ?
C5 C10 H10A 108.4 . . ?
C5 C10 C11 114.0(3) . . ?
C5 C10 C12 112.8(4) . . ?
C5 C10 C11B 107.8(4) . . ?
C11 C10 H10 106.5 . . ?
C11 C10 C12 110.1(4) . . ?
C12 C10 H10 106.5 . . ?
C11B C10 H10A 108.4 . . ?
C12B C10 C5 110.2(5) . . ?
C12B C10 H10A 108.4 . . ?
C12B C10 C11B 113.6(5) . . ?
C14 C13 N1 117.97(15) . . ?
C14 C13 C18 123.84(15) . . ?
C18 C13 N1 118.19(14) . . ?
C13 C14 C15 116.71(16) . . ?
C13 C14 C19 121.96(16) . . ?
C15 C14 C19 121.31(16) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.14(17) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.61(17) . . ?
C17 C16 H16 119.7 . . ?
C01Q C016 C02E 110.65(19) . . ?
C01Q C016 H016 107.7 . . ?
C02E C016 H016 107.7 . . ?
C9 C016 C01Q 112.93(17) . . ?
C9 C016 C02E 110.04(18) . . ?
C9 C016 H016 107.7 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.02(17) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C22 121.83(15) . . ?
C17 C18 C13 116.68(16) . . ?
C17 C18 C22 121.44(16) . . ?
C14 C19 H19 107.8 . . ?
C14 C19 C20 113.11(18) . . ?
C14 C19 C21 109.34(19) . . ?
C20 C19 H19 107.8 . . ?
C20 C19 C21 110.9(2) . . ?
C21 C19 H19 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22 107.8 . . ?
C18 C22 C23 109.88(17) . . ?
C18 C22 C24 112.92(16) . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C23 110.46(16) . . ?
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 . . ?
C26 C25 Ge1 119.60(17) . . ?
C26 C25 C30 117.4(2) . . ?
C30 C25 Ge1 122.94(15) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.7(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.4(2) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 Ge1 123.59(15) . . ?
C32 C31 C36 117.35(18) . . ?
C36 C31 Ge1 118.83(15) . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(2) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.02(19) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.3 . . ?
C35 C36 C31 121.3(2) . . ?
C35 C36 H36 119.3 . . ?
C38 C37 Ge1 123.40(14) . . ?
C38 C37 C42 117.01(18) . . ?
C42 C37 Ge1 119.58(14) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 121.93(18) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(2) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.3 . . ?
C41 C42 C37 121.5(2) . . ?
C41 C42 H42 119.3 . . ?
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 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C28A Ge1A Cu1A 114.90(6) . . ?
C28A Ge1A C40A 104.97(8) . . ?
C34A Ge1A Cu1A 119.39(5) . . ?
C34A Ge1A C28A 104.66(8) . . ?
C34A Ge1A C40A 103.11(8) . . ?
C40A Ge1A Cu1A 108.34(5) . . ?
C1A Cu1A Ge1A 171.36(5) . . ?
C1A N1A C2A 111.48(13) . . ?
C1A N1A C16A 124.04(14) . . ?
C2A N1A C16A 124.38(14) . . ?
C1A N2A C3A 111.63(13) . . ?
C1A N2A C4A 124.32(13) . . ?
C3A N2A C4A 124.00(13) . . ?
N1A C1A Cu1A 125.59(12) . . ?
N2A C1A Cu1A 130.36(12) . . ?
N2A C1A N1A 103.86(13) . . ?
N1A C2A H2A 126.7 . . ?
C3A C2A N1A 106.54(15) . . ?
C3A C2A H2A 126.7 . . ?
N2A C3A H3A 126.8 . . ?
C2A C3A N2A 106.49(15) . . ?
C2A C3A H3A 126.8 . . ?
C5A C4A N2A 118.17(15) . . ?
C9A C4A N2A 118.61(15) . . ?
C9A C4A C5A 123.20(15) . . ?
C4A C5A C10A 122.07(15) . . ?
C6A C5A C4A 117.21(17) . . ?
C6A C5A C10A 120.62(16) . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A C5A 121.04(18) . . ?
C7A C6A H6A 119.5 . . ?
C6A C7A H7A 119.8 . . ?
C6A C7A C8A 120.37(17) . . ?
C8A C7A H7A 119.8 . . ?
C7A C8A H8A 119.5 . . ?
C7A C8A C9A 121.02(18) . . ?
C9A C8A H8A 119.5 . . ?
C4A C9A C8A 117.14(17) . . ?
C4A C9A C13A 122.68(16) . . ?
C8A C9A C13A 120.16(17) . . ?
C5A C10A H10B 107.9 . . ?
C5A C10A C11A 109.08(17) . . ?
C5A C10A C12A 113.23(17) . . ?
C11A C10A H10B 107.9 . . ?
C11A C10A C12A 110.68(18) . . ?
C12A C10A H10B 107.9 . . ?
C10A C11A H11G 109.5 . . ?
C10A C11A H11H 109.5 . . ?
C10A C11A H11I 109.5 . . ?
H11G C11A H11H 109.5 . . ?
H11G C11A H11I 109.5 . . ?
H11H C11A H11I 109.5 . . ?
C10A C12A H12G 109.5 . . ?
C10A C12A H12H 109.5 . . ?
C10A C12A H12I 109.5 . . ?
H12G C12A H12H 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
C9A C13A H13A 107.6 . . ?
C9A C13A C14A 109.87(18) . . ?
C9A C13A C15A 112.05(16) . . ?
C14A C13A H13A 107.6 . . ?
C15A C13A H13A 107.6 . . ?
C15A C13A C14A 111.76(18) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17A C16A N1A 118.15(16) . . ?
C17A C16A C21A 123.12(16) . . ?
C21A C16A N1A 118.72(16) . . ?
C16A C17A C18A 117.72(19) . . ?
C16A C17A C22A 122.69(17) . . ?
C18A C17A C22A 119.46(19) . . ?
C17A C18A H18A 119.8 . . ?
C19A C18A C17A 120.4(2) . . ?
C19A C18A H18A 119.8 . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A C18A 120.60(18) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20D 119.4 . . ?
C19A C20A C21A 121.24(19) . . ?
C21A C20A H20D 119.4 . . ?
C16A C21A C20A 116.91(18) . . ?
C16A C21A C25A 122.72(16) . . ?
C20A C21A C25A 120.31(17) . . ?
C17A C22A H22A 107.9 . . ?
C17A C22A C23A 109.5(2) . . ?
C17A C22A C24A 111.9(2) . . ?
C23A C22A H22A 107.9 . . ?
C23A C22A C24A 111.5(2) . . ?
C24A C22A H22A 107.9 . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21A C25A H25A 107.8 . . ?
C21A C25A C26A 110.25(17) . . ?
C21A C25A C27A 111.1(2) . . ?
C26A C25A H25A 107.8 . . ?
C26A C25A C27A 111.8(2) . . ?
C27A C25A H25A 107.8 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C29A C28A Ge1A 119.85(16) . . ?
C29A C28A C33A 116.8(2) . . ?
C33A C28A Ge1A 123.33(15) . . ?
C28A C29A H29A 119.0 . . ?
C30A C29A C28A 122.0(2) . . ?
C30A C29A H29A 119.0 . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A C29A 119.8(3) . . ?
C31A C30A H30A 120.1 . . ?
C30A C31A H31A 120.2 . . ?
C32A C31A C30A 119.6(2) . . ?
C32A C31A H31A 120.2 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0(2) . . ?
C33A C32A H32A 120.0 . . ?
C28A C33A H33A 119.2 . . ?
C32A C33A C28A 121.7(2) . . ?
C32A C33A H33A 119.2 . . ?
C35A C34A Ge1A 122.94(15) . . ?
C35A C34A C39A 117.01(19) . . ?
C39A C34A Ge1A 120.04(15) . . ?
C34A C35A H35A 119.3 . . ?
C36A C35A C34A 121.48(19) . . ?
C36A C35A H35A 119.3 . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A C35A 120.3(2) . . ?
C37A C36A H36A 119.9 . . ?
C36A C37A H37A 120.2 . . ?
C36A C37A C38A 119.5(2) . . ?
C38A C37A H37A 120.2 . . ?
C37A C38A H38A 120.1 . . ?
C39A C38A C37A 119.8(2) . . ?
C39A C38A H38A 120.1 . . ?
C34A C39A H39A 119.1 . . ?
C38A C39A C34A 121.9(2) . . ?
C38A C39A H39A 119.1 . . ?
C41A C40A Ge1A 124.20(16) . . ?
C41A C40A C45A 117.49(18) . . ?
C45A C40A Ge1A 118.10(15) . . ?
C40A C41A H41A 119.4 . . ?
C40A C41A C42A 121.2(2) . . ?
C42A C41A H41A 119.4 . . ?
C41A C42A H42A 120.0 . . ?
C43A C42A C41A 120.1(2) . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C42A C43A C44A 119.9(2) . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C43A C44A C45A 120.1(2) . . ?
C45A C44A H44A 120.0 . . ?
C40A C45A H45A 119.4 . . ?
C44A C45A C40A 121.2(2) . . ?
C44A C45A H45A 119.4 . . ?

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 C25 C26 C27 177.21(18) . . . . ?
Ge1 C25 C30 C29 -176.85(14) . . . . ?
Ge1 C31 C32 C33 174.00(15) . . . . ?
Ge1 C31 C36 C35 -174.64(15) . . . . ?
Ge1 C37 C38 C39 -177.98(14) . . . . ?
Ge1 C37 C42 C41 178.16(17) . . . . ?
N1 C2 C3 N2 0.05(19) . . . . ?
N1 C13 C14 C15 178.95(15) . . . . ?
N1 C13 C14 C19 0.8(2) . . . . ?
N1 C13 C18 C17 -179.17(15) . . . . ?
N1 C13 C18 C22 3.4(2) . . . . ?
N2 C4 C5 C6 -175.51(16) . . . . ?
N2 C4 C5 C10 5.3(3) . . . . ?
N2 C4 C9 C8 175.44(17) . . . . ?
N2 C4 C9 C016 -8.2(3) . . . . ?
C1 N1 C2 C3 0.4(2) . . . . ?
C1 N1 C13 C14 86.95(19) . . . . ?
C1 N1 C13 C18 -93.98(19) . . . . ?
C1 N2 C3 C2 -0.5(2) . . . . ?
C1 N2 C4 C5 -89.4(2) . . . . ?
C1 N2 C4 C9 93.0(2) . . . . ?
C2 N1 C1 Cu1 172.77(12) . . . . ?
C2 N1 C1 N2 -0.61(18) . . . . ?
C2 N1 C13 C14 -90.2(2) . . . . ?
C2 N1 C13 C18 88.9(2) . . . . ?
C3 N2 C1 Cu1 -172.04(13) . . . . ?
C3 N2 C1 N1 0.65(18) . . . . ?
C3 N2 C4 C5 89.2(2) . . . . ?
C3 N2 C4 C9 -88.3(2) . . . . ?
C4 N2 C1 Cu1 6.7(2) . . . . ?
C4 N2 C1 N1 179.41(15) . . . . ?
C4 N2 C3 C2 -179.23(15) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C4 C5 C10 C11 133.9(3) . . . . ?
C4 C5 C10 C12 -99.5(4) . . . . ?
C4 C5 C10 C11B 106.1(4) . . . . ?
C4 C5 C10 C12B -129.4(5) . . . . ?
C4 C9 C016 C01Q 136.46(19) . . . . ?
C4 C9 C016 C02E -99.4(2) . . . . ?
C5 C4 C9 C8 -1.9(3) . . . . ?
C5 C4 C9 C016 174.37(18) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C6 C5 C10 C11 -45.2(4) . . . . ?
C6 C5 C10 C12 81.3(4) . . . . ?
C6 C5 C10 C11B -73.0(4) . . . . ?
C6 C5 C10 C12B 51.5(5) . . . . ?
C6 C7 C8 C9 1.2(3) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C7 C8 C9 C016 -176.0(2) . . . . ?
C8 C9 C016 C01Q -47.4(3) . . . . ?
C8 C9 C016 C02E 76.8(2) . . . . ?
C9 C4 C5 C6 1.9(3) . . . . ?
C9 C4 C5 C10 -177.28(18) . . . . ?
C10 C5 C6 C7 178.9(2) . . . . ?
C13 N1 C1 Cu1 -4.7(2) . . . . ?
C13 N1 C1 N2 -178.09(14) . . . . ?
C13 N1 C2 C3 177.82(15) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C14 C19 C20 -133.2(2) . . . . ?
C13 C14 C19 C21 102.8(2) . . . . ?
C13 C18 C22 C23 94.5(2) . . . . ?
C13 C18 C22 C24 -141.71(17) . . . . ?
C14 C13 C18 C17 -0.2(2) . . . . ?
C14 C13 C18 C22 -177.58(16) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C14 C19 C20 48.8(3) . . . . ?
C15 C14 C19 C21 -75.3(3) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C16 C17 C18 C22 177.55(18) . . . . ?
C17 C18 C22 C23 -82.8(2) . . . . ?
C17 C18 C22 C24 41.0(2) . . . . ?
C18 C13 C14 C15 -0.1(3) . . . . ?
C18 C13 C14 C19 -178.18(17) . . . . ?
C19 C14 C15 C16 178.45(18) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C25 C30 C29 1.3(3) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 -0.1(4) . . . . ?
C28 C29 C30 C25 -0.8(3) . . . . ?
C30 C25 C26 C27 -1.1(3) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C36 C31 C32 C33 -0.4(3) . . . . ?
C37 C38 C39 C40 -0.3(3) . . . . ?
C38 C37 C42 C41 -0.9(3) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C42 0.7(4) . . . . ?
C40 C41 C42 C37 0.0(4) . . . . ?
C42 C37 C38 C39 1.0(3) . . . . ?
Ge1A C28A C29A C30A -178.6(2) . . . . ?
Ge1A C28A C33A C32A 178.01(16) . . . . ?
Ge1A C34A C35A C36A -179.56(14) . . . . ?
Ge1A C34A C39A C38A 179.90(16) . . . . ?
Ge1A C40A C41A C42A 174.46(18) . . . . ?
Ge1A C40A C45A C44A -174.90(17) . . . . ?
N1A C2A C3A N2A 0.3(2) . . . . ?
N1A C16A C17A C18A -179.86(19) . . . . ?
N1A C16A C17A C22A 4.3(3) . . . . ?
N1A C16A C21A C20A 179.23(17) . . . . ?
N1A C16A C21A C25A -3.5(3) . . . . ?
N2A C4A C5A C6A 177.39(15) . . . . ?
N2A C4A C5A C10A -6.3(2) . . . . ?
N2A C4A C9A C8A -178.27(15) . . . . ?
N2A C4A C9A C13A 3.3(2) . . . . ?
C1A N1A C2A C3A -0.1(2) . . . . ?
C1A N1A C16A C17A -83.5(2) . . . . ?
C1A N1A C16A C21A 97.4(2) . . . . ?
C1A N2A C3A C2A -0.5(2) . . . . ?
C1A N2A C4A C5A 92.36(19) . . . . ?
C1A N2A C4A C9A -88.9(2) . . . . ?
C2A N1A C1A Cu1A 175.22(12) . . . . ?
C2A N1A C1A N2A -0.21(18) . . . . ?
C2A N1A C16A C17A 92.4(2) . . . . ?
C2A N1A C16A C21A -86.6(2) . . . . ?
C3A N2A C1A Cu1A -174.70(12) . . . . ?
C3A N2A C1A N1A 0.42(18) . . . . ?
C3A N2A C4A C5A -84.7(2) . . . . ?
C3A N2A C4A C9A 94.0(2) . . . . ?
C4A N2A C1A Cu1A 7.9(2) . . . . ?
C4A N2A C1A N1A -176.97(14) . . . . ?
C4A N2A C3A C2A 176.92(16) . . . . ?
C4A C5A C6A C7A 1.2(3) . . . . ?
C4A C5A C10A C11A -97.7(2) . . . . ?
C4A C5A C10A C12A 138.57(18) . . . . ?
C4A C9A C13A C14A 109.4(2) . . . . ?
C4A C9A C13A C15A -125.7(2) . . . . ?
C5A C4A C9A C8A 0.4(3) . . . . ?
C5A C4A C9A C13A -178.01(16) . . . . ?
C5A C6A C7A C8A -0.3(3) . . . . ?
C6A C5A C10A C11A 78.4(2) . . . . ?
C6A C5A C10A C12A -45.3(2) . . . . ?
C6A C7A C8A C9A -0.6(3) . . . . ?
C7A C8A C9A C4A 0.6(3) . . . . ?
C7A C8A C9A C13A 179.05(18) . . . . ?
C8A C9A C13A C14A -69.0(2) . . . . ?
C8A C9A C13A C15A 55.9(2) . . . . ?
C9A C4A C5A C6A -1.3(3) . . . . ?
C9A C4A C5A C10A 174.96(16) . . . . ?
C10A C5A C6A C7A -175.10(18) . . . . ?
C16A N1A C1A Cu1A -8.4(2) . . . . ?
C16A N1A C1A N2A 176.19(15) . . . . ?
C16A N1A C2A C3A -176.45(16) . . . . ?
C16A C17A C18A C19A 0.8(4) . . . . ?
C16A C17A C22A C23A 104.9(2) . . . . ?
C16A C17A C22A C24A -130.9(2) . . . . ?
C16A C21A C25A C26A -107.2(2) . . . . ?
C16A C21A C25A C27A 128.3(2) . . . . ?
C17A C16A C21A C20A 0.2(3) . . . . ?
C17A C16A C21A C25A 177.54(19) . . . . ?
C17A C18A C19A C20A -0.2(4) . . . . ?
C18A C17A C22A C23A -70.8(3) . . . . ?
C18A C17A C22A C24A 53.3(3) . . . . ?
C18A C19A C20A C21A -0.5(4) . . . . ?
C19A C20A C21A C16A 0.5(3) . . . . ?
C19A C20A C21A C25A -176.9(2) . . . . ?
C20A C21A C25A C26A 70.0(3) . . . . ?
C20A C21A C25A C27A -54.5(3) . . . . ?
C21A C16A C17A C18A -0.9(3) . . . . ?
C21A C16A C17A C22A -176.7(2) . . . . ?
C22A C17A C18A C19A 176.8(2) . . . . ?
C28A C29A C30A C31A 1.6(5) . . . . ?
C29A C28A C33A C32A 0.0(3) . . . . ?
C29A C30A C31A C32A -2.2(5) . . . . ?
C30A C31A C32A C33A 1.8(4) . . . . ?
C31A C32A C33A C28A -0.6(3) . . . . ?
C33A C28A C29A C30A -0.4(4) . . . . ?
C34A C35A C36A C37A -1.2(3) . . . . ?
C35A C34A C39A C38A -1.2(3) . . . . ?
C35A C36A C37A C38A 0.3(3) . . . . ?
C36A C37A C38A C39A 0.0(3) . . . . ?
C37A C38A C39A C34A 0.4(3) . . . . ?
C39A C34A C35A C36A 1.6(3) . . . . ?
C40A C41A C42A C43A 0.3(4) . . . . ?
C41A C40A C45A C44A -0.1(3) . . . . ?
C41A C42A C43A C44A -0.5(4) . . . . ?
C42A C43A C44A C45A 0.4(4) . . . . ?
C43A C44A C45A C40A -0.1(3) . . . . ?
C45A C40A C41A C42A 0.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT230_s22djl01            
;
PROBLEM: Hirshfeld Test Diff for C27 --C28 . 11.0 s.u. 
RESPONSE: libration from minor unmodelled disorder in 
the associated phenyl ring
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e22djl09
_database_code_depnum_ccdc_archive 'CCDC 2221292'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H57 Cu Ge N2'
_chemical_formula_sum            'C53 H57 Cu Ge N2'
_chemical_formula_weight         858.13
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.9501(3)
_cell_length_b                   19.7103(3)
_cell_length_c                   16.1176(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.269(2)
_cell_angle_gamma                90
_cell_volume                     4581.73(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16922
_cell_measurement_temperature    150.0(7)
_cell_measurement_theta_max      30.2300
_cell_measurement_theta_min      3.3340
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.636
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9547
_reflns_number_total             12097
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.023
_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
_refine_special_details          
;
The hydrogen atom attached to C29 was located, and refined freely.
;
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s21djl08
_database_code_depnum_ccdc_archive 'CCDC 2249132'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H51 Cu Ge N4 O2, C6 H6'
_chemical_formula_sum            'C59 H57 Cu Ge N4 O2'
_chemical_formula_weight         990.21
_chemical_melting_point          ?
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.48162(7)
_cell_length_b                   30.4535(2)
_cell_length_c                   14.25277(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.8925(7)
_cell_angle_gamma                90
_cell_volume                     4965.40(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35090
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.4390
_cell_measurement_theta_min      4.1200
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            78090
_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         73.575
_diffrn_reflns_theta_min         3.434
_diffrn_ambient_temperature      150.00(10)
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9237
_reflns_number_total             9988
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         9988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.163
_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)+(0.0404P)²+9.2324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1280
_refine_special_details          
;
The asymmetric unit comprises one molecule of the copper complex and 
one molecule of deuterated benzene. 
;
_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), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), 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), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58), C59(H59)
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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.51395(3) 0.39951(2) 0.56171(2) 0.02588(10) Uani 1 1 d . . . . .
Cu1 Cu 0.33889(3) 0.23293(2) 0.49743(3) 0.02605(11) Uani 1 1 d . . . . .
O1 O 0.33880(17) 0.34797(7) 0.64478(15) 0.0305(5) Uani 1 1 d . . . . .
O2 O 0.66955(17) 0.33279(7) 0.61142(17) 0.0344(5) Uani 1 1 d . . . . .
N1 N 0.4227(2) 0.18776(8) 0.33714(17) 0.0274(5) Uani 1 1 d . . . . .
N2 N 0.2819(2) 0.15299(8) 0.39665(18) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.29293(19) 0.28214(8) 0.56786(17) 0.0247(5) Uani 1 1 d . . . . .
N4 N 0.4866(2) 0.30366(8) 0.60238(17) 0.0254(5) Uani 1 1 d . . . . .
C1 C 0.3518(2) 0.18809(10) 0.4071(2) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.3912(3) 0.15315(11) 0.2665(2) 0.0337(7) Uani 1 1 d . . . . .
H2A H 0.460647 0.136058 0.251728 0.040 Uiso 1 1 calc R U . . .
H2B H 0.353256 0.165814 0.207589 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3060(3) 0.12491(11) 0.3166(2) 0.0364(7) Uani 1 1 d . . . . .
H3A H 0.233911 0.118855 0.275412 0.044 Uiso 1 1 calc R U . . .
H3B H 0.342163 0.096757 0.338097 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1923(3) 0.14222(10) 0.4572(2) 0.0284(6) Uani 1 1 d . . . . .
C5 C 0.0800(3) 0.15907(10) 0.4359(2) 0.0298(6) Uani 1 1 d . . . . .
C6 C -0.0062(3) 0.14690(11) 0.4936(2) 0.0330(7) Uani 1 1 d . . . . .
H6 H -0.083229 0.157785 0.479519 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0157(3) 0.11951(11) 0.5708(2) 0.0357(7) Uani 1 1 d . . . . .
C8 C 0.1288(3) 0.10365(11) 0.5898(2) 0.0382(7) Uani 1 1 d . . . . .
H8 H 0.145472 0.084825 0.642423 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2181(3) 0.11457(11) 0.5341(2) 0.0345(7) Uani 1 1 d . . . . .
C10 C 0.0535(3) 0.19028(12) 0.3551(2) 0.0368(7) Uani 1 1 d . . . . .
H10A H 0.073089 0.220282 0.375780 0.055 Uiso 1 1 calc R U . . .
H10B H -0.029805 0.188637 0.333856 0.055 Uiso 1 1 calc R U . . .
H10C H 0.099996 0.182267 0.303176 0.055 Uiso 1 1 calc R U . . .
C11 C -0.0812(3) 0.10739(13) 0.6311(3) 0.0483(9) Uani 1 1 d . . . . .
H11A H -0.120871 0.134103 0.649635 0.072 Uiso 1 1 calc R U . . .
H11B H -0.048205 0.091915 0.687493 0.072 Uiso 1 1 calc R U . . .
H11C H -0.137393 0.088265 0.595215 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3404(3) 0.09738(14) 0.5575(3) 0.0511(10) Uani 1 1 d . . . . .
H12A H 0.362839 0.078853 0.505762 0.077 Uiso 1 1 calc R U . . .
H12B H 0.342920 0.080010 0.615504 0.077 Uiso 1 1 calc R U . . .
H12C H 0.394858 0.122102 0.566337 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5034(2) 0.22233(10) 0.3218(2) 0.0271(6) Uani 1 1 d . . . . .
C14 C 0.4622(3) 0.26498(10) 0.3047(2) 0.0290(6) Uani 1 1 d . . . . .
C15 C 0.5436(3) 0.29855(11) 0.2997(2) 0.0323(7) Uani 1 1 d . . . . .
H15 H 0.516606 0.327828 0.290081 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6635(3) 0.29054(11) 0.3084(2) 0.0326(7) Uani 1 1 d . . . . .
C17 C 0.7007(3) 0.24751(11) 0.3187(2) 0.0311(6) Uani 1 1 d . . . . .
H17 H 0.782047 0.241459 0.321377 0.037 Uiso 1 1 calc R U . . .
C18 C 0.6231(2) 0.21267(10) 0.3254(2) 0.0280(6) Uani 1 1 d . . . . .
C19 C 0.3331(3) 0.27487(11) 0.2872(2) 0.0355(7) Uani 1 1 d . . . . .
H19A H 0.299726 0.279224 0.347535 0.053 Uiso 1 1 calc R U . . .
H19B H 0.293730 0.250228 0.253605 0.053 Uiso 1 1 calc R U . . .
H19C H 0.322297 0.301581 0.249101 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7490(3) 0.32767(12) 0.3020(3) 0.0425(8) Uani 1 1 d . . . . .
H20A H 0.767156 0.331235 0.236498 0.064 Uiso 1 1 calc R U . . .
H20B H 0.820963 0.321074 0.341540 0.064 Uiso 1 1 calc R U . . .
H20C H 0.714640 0.354879 0.323875 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6676(3) 0.16629(11) 0.3324(2) 0.0346(7) Uani 1 1 d . . . . .
H21A H 0.661237 0.152850 0.269733 0.052 Uiso 1 1 calc R U . . .
H21B H 0.621086 0.149401 0.374280 0.052 Uiso 1 1 calc R U . . .
H21C H 0.749685 0.166376 0.357860 0.052 Uiso 1 1 calc R U . . .
C22 C 0.1691(2) 0.28846(10) 0.5654(2) 0.0267(6) Uani 1 1 d . . . . .
C23 C 0.1004(3) 0.25184(10) 0.5783(2) 0.0293(6) Uani 1 1 d . . . . .
H23 H 0.136430 0.224425 0.593952 0.035 Uiso 1 1 calc R U . . .
C24 C -0.0206(3) 0.25493(12) 0.5684(2) 0.0352(7) Uani 1 1 d . . . . .
H24 H -0.066712 0.229669 0.577931 0.042 Uiso 1 1 calc R U . . .
C25 C -0.0746(3) 0.29436(12) 0.5450(3) 0.0393(8) Uani 1 1 d . . . . .
H25 H -0.157417 0.296389 0.537160 0.047 Uiso 1 1 calc R U . . .
C26 C -0.0058(3) 0.33086(12) 0.5331(3) 0.0446(9) Uani 1 1 d . . . . .
H26 H -0.042220 0.358224 0.517470 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1149(3) 0.32835(11) 0.5435(3) 0.0376(7) Uani 1 1 d . . . . .
H27 H 0.160632 0.353881 0.535625 0.045 Uiso 1 1 calc R U . . .
C28 C 0.3628(2) 0.31334(9) 0.6065(2) 0.0252(6) Uani 1 1 d . . . . .
C29 C 0.5297(2) 0.25958(10) 0.6120(2) 0.0253(6) Uani 1 1 d . . . . .
C30 C 0.6094(2) 0.24396(11) 0.5515(2) 0.0290(6) Uani 1 1 d . . . . .
H30 H 0.635351 0.262388 0.503752 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6503(3) 0.20131(11) 0.5617(2) 0.0333(7) Uani 1 1 d . . . . .
H31 H 0.705540 0.190760 0.521158 0.040 Uiso 1 1 calc R U . . .
C32 C 0.6122(3) 0.17394(11) 0.6297(2) 0.0344(7) Uani 1 1 d . . . . .
H32 H 0.639657 0.144554 0.635038 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5333(3) 0.18960(11) 0.6902(2) 0.0344(7) Uani 1 1 d . . . . .
H33 H 0.507020 0.170934 0.737429 0.041 Uiso 1 1 calc R U . . .
C34 C 0.4929(3) 0.23237(10) 0.6819(2) 0.0295(6) Uani 1 1 d . . . . .
H34 H 0.439924 0.243132 0.724149 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5639(2) 0.33829(10) 0.5971(2) 0.0263(6) Uani 1 1 d . . . . .
C36 C 0.3639(2) 0.40830(10) 0.4890(2) 0.0282(6) Uani 1 1 d . . . . .
C37 C 0.3322(3) 0.38140(12) 0.4121(2) 0.0356(7) Uani 1 1 d . . . . .
H37 H 0.381523 0.357687 0.398011 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2297(3) 0.38871(13) 0.3561(3) 0.0412(8) Uani 1 1 d . . . . .
H38 H 0.209006 0.370026 0.303976 0.049 Uiso 1 1 calc R U . . .
C39 C 0.1573(3) 0.42327(13) 0.3759(3) 0.0412(8) Uani 1 1 d . . . . .
H39 H 0.086927 0.428379 0.337433 0.049 Uiso 1 1 calc R U . . .
C40 C 0.1880(3) 0.45033(12) 0.4521(3) 0.0399(8) Uani 1 1 d . . . . .
H40 H 0.138587 0.474047 0.465986 0.048 Uiso 1 1 calc R U . . .
C41 C 0.2909(3) 0.44287(11) 0.5082(2) 0.0336(7) Uani 1 1 d . . . . .
H41 H 0.311587 0.461603 0.560275 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6306(3) 0.41973(10) 0.4775(2) 0.0285(6) Uani 1 1 d . . . . .
C43 C 0.5935(3) 0.44063(10) 0.3935(2) 0.0312(6) Uani 1 1 d . . . . .
H43 H 0.512090 0.443328 0.376039 0.037 Uiso 1 1 calc R U . . .
C44 C 0.6725(3) 0.45765(11) 0.3347(2) 0.0355(7) Uani 1 1 d . . . . .
H44 H 0.645086 0.472007 0.277834 0.043 Uiso 1 1 calc R U . . .
C45 C 0.7912(3) 0.45363(11) 0.3589(3) 0.0369(7) Uani 1 1 d . . . . .
H45 H 0.845509 0.465155 0.318693 0.044 Uiso 1 1 calc R U . . .
C46 C 0.8305(3) 0.43291(11) 0.4415(3) 0.0398(8) Uani 1 1 d . . . . .
H46 H 0.912072 0.430027 0.458021 0.048 Uiso 1 1 calc R U . . .
C47 C 0.7511(3) 0.41619(11) 0.5008(2) 0.0342(7) Uani 1 1 d . . . . .
H47 H 0.779087 0.402187 0.557932 0.041 Uiso 1 1 calc R U . . .
C48 C 0.5372(2) 0.43451(10) 0.6764(2) 0.0282(6) Uani 1 1 d . . . . .
C49 C 0.6078(3) 0.47190(11) 0.6770(2) 0.0341(7) Uani 1 1 d . . . . .
H49 H 0.639759 0.480861 0.620699 0.041 Uiso 1 1 calc R U . . .
C50 C 0.6317(3) 0.49614(12) 0.7591(3) 0.0410(8) Uani 1 1 d . . . . .
H50 H 0.679432 0.521603 0.758570 0.049 Uiso 1 1 calc R U . . .
C51 C 0.5865(3) 0.48333(12) 0.8411(3) 0.0443(8) Uani 1 1 d . . . . .
H51 H 0.603361 0.499812 0.897174 0.053 Uiso 1 1 calc R U . . .
C52 C 0.5164(3) 0.44645(12) 0.8417(2) 0.0416(8) Uani 1 1 d . . . . .
H52 H 0.485126 0.437621 0.898366 0.050 Uiso 1 1 calc R U . . .
C53 C 0.4916(3) 0.42229(11) 0.7601(2) 0.0339(7) Uani 1 1 d . . . . .
H53 H 0.442885 0.397108 0.761140 0.041 Uiso 1 1 calc R U . . .
C54 C 0.5505(5) 0.05570(15) 0.1859(4) 0.0671(13) Uani 1 1 d . . . . .
H54 H 0.537471 0.067804 0.124489 0.081 Uiso 1 1 calc R U . . .
C55 C 0.4629(4) 0.03327(17) 0.2230(4) 0.0716(14) Uani 1 1 d . . . . .
H55 H 0.389627 0.029884 0.187439 0.086 Uiso 1 1 calc R U . . .
C56 C 0.4795(5) 0.01572(17) 0.3106(5) 0.0816(17) Uani 1 1 d . . . . .
H56 H 0.418531 -0.000139 0.336332 0.098 Uiso 1 1 calc R U . . .
C57 C 0.5874(7) 0.02119(19) 0.3626(5) 0.0899(19) Uani 1 1 d . . . . .
H57 H 0.600815 0.009372 0.424249 0.108 Uiso 1 1 calc R U . . .
C58 C 0.6748(5) 0.04438(19) 0.3219(5) 0.0784(16) Uani 1 1 d . . . . .
H58 H 0.748754 0.048396 0.356092 0.094 Uiso 1 1 calc R U . . .
C59 C 0.6555(5) 0.06112(16) 0.2346(4) 0.0702(14) Uani 1 1 d . . . . .
H59 H 0.715768 0.076747 0.207285 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C35 2.002(3) . ?
Ge1 C36 1.952(3) . ?
Ge1 C42 1.972(3) . ?
Ge1 C48 1.951(3) . ?
Cu1 N3 1.903(2) . ?
Cu1 C1 1.891(3) . ?
O1 C28 1.229(4) . ?
O2 C35 1.224(4) . ?
N1 C1 1.341(4) . ?
N1 C2 1.481(4) . ?
N1 C13 1.431(4) . ?
N2 C1 1.338(4) . ?
N2 C3 1.471(4) . ?
N2 C4 1.436(4) . ?
N3 C22 1.432(3) . ?
N3 C28 1.332(4) . ?
N4 C28 1.458(3) . ?
N4 C29 1.433(4) . ?
N4 C35 1.384(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.396(4) . ?
C4 C9 1.394(4) . ?
C5 C6 1.390(4) . ?
C5 C10 1.504(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 C8 1.390(5) . ?
C7 C11 1.509(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(5) . ?
C9 C12 1.509(5) . ?
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 1.397(4) . ?
C13 C18 1.402(4) . ?
C14 C15 1.391(4) . ?
C14 C19 1.512(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(4) . ?
C16 C17 1.382(5) . ?
C16 C20 1.505(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C18 C21 1.503(4) . ?
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 1.388(4) . ?
C22 C27 1.388(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(5) . ?
C27 H27 0.9500 . ?
C29 C30 1.394(4) . ?
C29 C34 1.389(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9500 . ?
C36 C37 1.391(4) . ?
C36 C41 1.388(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.388(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(4) . ?
C42 C47 1.399(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.377(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(4) . ?
C48 C53 1.394(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.360(7) . ?
C54 C59 1.349(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.356(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.398(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.345(8) . ?
C59 H59 0.9500 . ?

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
C36 Ge1 C35 118.84(12) . . ?
C36 Ge1 C42 104.38(12) . . ?
C42 Ge1 C35 104.45(12) . . ?
C48 Ge1 C35 106.36(12) . . ?
C48 Ge1 C36 114.95(12) . . ?
C48 Ge1 C42 106.72(13) . . ?
C1 Cu1 N3 165.69(11) . . ?
C1 N1 C2 112.5(2) . . ?
C1 N1 C13 123.4(2) . . ?
C13 N1 C2 122.9(2) . . ?
C1 N2 C3 113.6(2) . . ?
C1 N2 C4 124.7(2) . . ?
C4 N2 C3 121.7(2) . . ?
C22 N3 Cu1 114.34(19) . . ?
C28 N3 Cu1 126.55(19) . . ?
C28 N3 C22 118.4(2) . . ?
C29 N4 C28 121.0(2) . . ?
C35 N4 C28 118.7(2) . . ?
C35 N4 C29 120.1(2) . . ?
N1 C1 Cu1 126.8(2) . . ?
N2 C1 Cu1 124.9(2) . . ?
N2 C1 N1 107.9(3) . . ?
N1 C2 H2A 111.3 . . ?
N1 C2 H2B 111.3 . . ?
N1 C2 C3 102.3(2) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N2 C3 C2 101.9(2) . . ?
N2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C5 C4 N2 118.7(3) . . ?
C9 C4 N2 119.7(3) . . ?
C9 C4 C5 121.6(3) . . ?
C4 C5 C10 121.5(3) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C10 120.9(3) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.7(3) . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 117.9(3) . . ?
C6 C7 C11 120.5(3) . . ?
C8 C7 C11 121.7(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C4 C9 C12 121.0(3) . . ?
C8 C9 C4 118.4(3) . . ?
C8 C9 C12 120.6(3) . . ?
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 119.8(3) . . ?
C14 C13 C18 121.2(3) . . ?
C18 C13 N1 119.0(3) . . ?
C13 C14 C19 121.8(3) . . ?
C15 C14 C13 118.3(3) . . ?
C15 C14 C19 119.9(3) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C20 120.5(3) . . ?
C17 C16 C15 118.0(3) . . ?
C17 C16 C20 121.4(3) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C21 121.8(3) . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C21 120.3(3) . . ?
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 N3 117.6(3) . . ?
C23 C22 C27 118.9(3) . . ?
C27 C22 N3 123.3(3) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.7(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.3(3) . . ?
C27 C26 H26 119.3 . . ?
C22 C27 H27 120.1 . . ?
C26 C27 C22 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
O1 C28 N3 130.2(3) . . ?
O1 C28 N4 116.6(2) . . ?
N3 C28 N4 113.2(2) . . ?
C30 C29 N4 120.0(3) . . ?
C34 C29 N4 120.3(3) . . ?
C34 C29 C30 119.7(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.1(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
O2 C35 Ge1 115.3(2) . . ?
O2 C35 N4 121.1(3) . . ?
N4 C35 Ge1 123.5(2) . . ?
C37 C36 Ge1 119.8(2) . . ?
C41 C36 Ge1 121.3(2) . . ?
C41 C36 C37 118.7(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.1(3) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.6(3) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 Ge1 119.5(2) . . ?
C43 C42 C47 117.7(3) . . ?
C47 C42 Ge1 122.7(2) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(3) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.9(3) . . ?
C46 C47 H47 119.6 . . ?
C49 C48 Ge1 119.2(2) . . ?
C53 C48 Ge1 122.5(2) . . ?
C53 C48 C49 118.2(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 119.9(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.3(3) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.8(3) . . ?
C52 C53 H53 119.6 . . ?
C55 C54 H54 119.3 . . ?
C59 C54 H54 119.3 . . ?
C59 C54 C55 121.3(6) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.3(5) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.3(5) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 H57 120.8 . . ?
C58 C57 C56 118.5(6) . . ?
C58 C57 H57 120.8 . . ?
C57 C58 H58 119.7 . . ?
C59 C58 C57 120.6(5) . . ?
C59 C58 H58 119.7 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 119.9(5) . . ?
C58 C59 H59 120.0 . . ?

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 -176.0(3) . . . . ?
Ge1 C36 C41 C40 175.9(3) . . . . ?
Ge1 C42 C43 C44 176.3(2) . . . . ?
Ge1 C42 C47 C46 -176.7(3) . . . . ?
Ge1 C48 C49 C50 -176.2(3) . . . . ?
Ge1 C48 C53 C52 175.7(3) . . . . ?
Cu1 N3 C22 C23 45.3(3) . . . . ?
Cu1 N3 C22 C27 -129.4(3) . . . . ?
Cu1 N3 C28 O1 172.2(3) . . . . ?
Cu1 N3 C28 N4 -8.5(4) . . . . ?
N1 C2 C3 N2 12.5(3) . . . . ?
N1 C13 C14 C15 173.6(3) . . . . ?
N1 C13 C14 C19 -9.4(4) . . . . ?
N1 C13 C18 C17 -174.4(3) . . . . ?
N1 C13 C18 C21 8.0(4) . . . . ?
N2 C4 C5 C6 177.7(3) . . . . ?
N2 C4 C5 C10 -4.0(4) . . . . ?
N2 C4 C9 C8 -178.1(3) . . . . ?
N2 C4 C9 C12 2.8(5) . . . . ?
N3 Cu1 C1 N1 98.9(5) . . . . ?
N3 Cu1 C1 N2 -73.7(6) . . . . ?
N3 C22 C23 C24 -174.3(3) . . . . ?
N3 C22 C27 C26 173.4(3) . . . . ?
N4 C29 C30 C31 179.9(3) . . . . ?
N4 C29 C34 C33 179.1(3) . . . . ?
C1 N1 C2 C3 -12.9(3) . . . . ?
C1 N1 C13 C14 -59.4(4) . . . . ?
C1 N1 C13 C18 119.8(3) . . . . ?
C1 N2 C3 C2 -9.8(4) . . . . ?
C1 N2 C4 C5 89.3(4) . . . . ?
C1 N2 C4 C9 -92.2(4) . . . . ?
C2 N1 C1 Cu1 -166.3(2) . . . . ?
C2 N1 C1 N2 7.3(3) . . . . ?
C2 N1 C13 C14 107.1(3) . . . . ?
C2 N1 C13 C18 -73.7(4) . . . . ?
C3 N2 C1 Cu1 175.8(2) . . . . ?
C3 N2 C1 N1 2.0(4) . . . . ?
C3 N2 C4 C5 -91.8(4) . . . . ?
C3 N2 C4 C9 86.7(4) . . . . ?
C4 N2 C1 Cu1 -5.3(4) . . . . ?
C4 N2 C1 N1 -179.0(3) . . . . ?
C4 N2 C3 C2 171.3(3) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C5 C4 C9 C8 0.4(5) . . . . ?
C5 C4 C9 C12 -178.7(3) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C5 C6 C7 C11 179.9(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C7 C8 C9 C4 0.0(5) . . . . ?
C7 C8 C9 C12 179.1(3) . . . . ?
C9 C4 C5 C6 -0.8(5) . . . . ?
C9 C4 C5 C10 177.6(3) . . . . ?
C10 C5 C6 C7 -177.6(3) . . . . ?
C11 C7 C8 C9 179.7(3) . . . . ?
C13 N1 C1 Cu1 1.4(4) . . . . ?
C13 N1 C1 N2 175.0(3) . . . . ?
C13 N1 C2 C3 179.3(3) . . . . ?
C13 C14 C15 C16 1.9(5) . . . . ?
C14 C13 C18 C17 4.9(4) . . . . ?
C14 C13 C18 C21 -172.7(3) . . . . ?
C14 C15 C16 C17 2.5(5) . . . . ?
C14 C15 C16 C20 179.6(3) . . . . ?
C15 C16 C17 C18 -3.3(5) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C16 C17 C18 C21 177.4(3) . . . . ?
C18 C13 C14 C15 -5.7(4) . . . . ?
C18 C13 C14 C19 171.3(3) . . . . ?
C19 C14 C15 C16 -175.2(3) . . . . ?
C20 C16 C17 C18 179.6(3) . . . . ?
C22 N3 C28 O1 2.3(5) . . . . ?
C22 N3 C28 N4 -178.4(2) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C22 C27 C26 -1.2(5) . . . . ?
C23 C24 C25 C26 -1.1(5) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C22 0.6(6) . . . . ?
C27 C22 C23 C24 0.7(5) . . . . ?
C28 N3 C22 C23 -143.6(3) . . . . ?
C28 N3 C22 C27 41.7(4) . . . . ?
C28 N4 C29 C30 135.6(3) . . . . ?
C28 N4 C29 C34 -44.8(4) . . . . ?
C28 N4 C35 Ge1 -16.4(4) . . . . ?
C28 N4 C35 O2 166.0(3) . . . . ?
C29 N4 C28 O1 143.8(3) . . . . ?
C29 N4 C28 N3 -35.5(4) . . . . ?
C29 N4 C35 Ge1 169.1(2) . . . . ?
C29 N4 C35 O2 -8.5(4) . . . . ?
C29 C30 C31 C32 1.0(5) . . . . ?
C30 C29 C34 C33 -1.4(4) . . . . ?
C30 C31 C32 C33 -1.3(5) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C33 C34 C29 1.0(5) . . . . ?
C34 C29 C30 C31 0.4(4) . . . . ?
C35 N4 C28 O1 -30.6(4) . . . . ?
C35 N4 C28 N3 150.0(3) . . . . ?
C35 N4 C29 C30 -50.0(4) . . . . ?
C35 N4 C29 C34 129.5(3) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 C36 C41 C40 0.3(5) . . . . ?
C37 C38 C39 C40 -0.1(6) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C40 C41 C36 -0.2(5) . . . . ?
C41 C36 C37 C38 -0.3(5) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C43 C42 C47 C46 -0.3(5) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
C45 C46 C47 C42 0.6(5) . . . . ?
C47 C42 C43 C44 -0.3(5) . . . . ?
C48 C49 C50 C51 0.4(5) . . . . ?
C49 C48 C53 C52 -0.5(5) . . . . ?
C49 C50 C51 C52 -0.4(6) . . . . ?
C50 C51 C52 C53 0.0(6) . . . . ?
C51 C52 C53 C48 0.4(5) . . . . ?
C53 C48 C49 C50 0.1(5) . . . . ?
C54 C55 C56 C57 0.5(8) . . . . ?
C55 C54 C59 C58 -0.4(7) . . . . ?
C55 C56 C57 C58 -0.5(8) . . . . ?
C56 C57 C58 C59 0.1(8) . . . . ?
C57 C58 C59 C54 0.3(8) . . . . ?
C59 C54 C55 C56 0.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s22djl19
_database_code_depnum_ccdc_archive 'CCDC 2221287'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2022-11-22 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2022-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C46 H55 Cu Ge N2'
_chemical_formula_sum            'C46 H55 Cu Ge N2'
_chemical_formula_weight         772.05
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.01260(10)
_cell_length_b                   17.14380(10)
_cell_length_c                   19.79330(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4076.26(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36522
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5730
_cell_measurement_theta_min      4.3020
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.706
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85552
_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    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45377
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.610
_diffrn_reflns_theta_min         3.411
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                7978
_reflns_number_total             8021
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.864
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 3477 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8021
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0564
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+10.6451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1433
_refine_special_details          
;
Premium sample quality and a routine data collection afforded, with ease, 
the solution of this structure. The conundrum lay, 
therefore, with the maximum residual electron density peak located at a 
chemically insignificant distance (0.84 Å) from the germanium centre. 
Initial strategies were to consider some minor disorder with the carbene:HBr 
adduct (a synthetic precursor) or some by-product. Spectroscopically, the 
dissolved crystals did not evidence either scenario. 
Scrutiny of the frames indicated the presence of a second diffracting 
component that contributed so weakly weakly to the pattern that it was 
only evident at low Bragg angles. Nonetheless, a twin integration was 
performed followed by refinement until convergence. However, this approach 
offered no significant change in the intensity or position of the residual 
electron-density maximum which was unsurprising given the paucity and 
intensity of the data from the second component. 
Integration of the raw data with triclinic symmetry illustrated 
that the residual electron-density maximum observed herein was present for 
all four molecules in the P1 asymmetric unit. 
In conclusion, the most probable chemically-consistent, viable conclusion 
is that the electron-density maximum is an artifact. Otherwise, the motif 
as presented provides unambiguous characterisation of the metal-metalloid 
complex. 
;
_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 Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.40912(8) 0.51983(6) 0.43227(4) 0.0307(2) Uani 1 1 d . . . . .
N1 N 0.4254(4) 0.5842(3) 0.3001(3) 0.0255(10) Uani 1 1 d . . . . .
N2 N 0.2898(4) 0.4907(3) 0.3075(2) 0.0248(10) Uani 1 1 d . . . . .
C1 C 0.3679(5) 0.5341(3) 0.3378(3) 0.0214(11) Uani 1 1 d . . . . .
C2 C 0.4163(6) 0.5923(4) 0.2266(3) 0.0342(14) Uani 1 1 d . . . . .
H2A H 0.4905 0.6034 0.2072 0.041 Uiso 1 1 calc R U . . .
H2B H 0.3665 0.6366 0.2157 0.041 Uiso 1 1 calc R U . . .
C3 C 0.3701(5) 0.5180(4) 0.1960(3) 0.0321(13) Uani 1 1 d . . . . .
H3A H 0.4261 0.4758 0.1991 0.038 Uiso 1 1 calc R U . . .
H3B H 0.3521 0.5265 0.1478 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2648(5) 0.4952(4) 0.2350(3) 0.0317(13) Uani 1 1 d . . . . .
H4A H 0.2057 0.5344 0.2271 0.038 Uiso 1 1 calc R U . . .
H4B H 0.2374 0.4440 0.2189 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2172(5) 0.4422(4) 0.3479(3) 0.0258(12) Uani 1 1 d . . . . .
C6 C 0.1275(5) 0.4768(4) 0.3806(3) 0.0306(13) Uani 1 1 d . . . . .
C7 C 0.0520(5) 0.4277(4) 0.4137(3) 0.0323(14) Uani 1 1 d . . . . .
H7 H -0.0098 0.4495 0.4369 0.039 Uiso 1 1 calc R U . . .
C8 C 0.0665(6) 0.3482(4) 0.4130(3) 0.0359(15) Uani 1 1 d . . . . .
H8 H 0.0131 0.3155 0.4342 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1582(6) 0.3152(4) 0.3815(4) 0.0342(14) Uani 1 1 d . . . . .
H9 H 0.1682 0.2602 0.3826 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2356(5) 0.3618(4) 0.3484(3) 0.0279(12) Uani 1 1 d . . . . .
C11 C 0.1093(6) 0.5646(4) 0.3831(4) 0.0380(16) Uani 1 1 d . . . . .
H11 H 0.1793 0.5900 0.3669 0.046 Uiso 1 1 calc R U . . .
C12 C 0.0868(11) 0.5945(5) 0.4544(5) 0.077(3) Uani 1 1 d . . . . .
H12A H 0.0148 0.5747 0.4701 0.116 Uiso 1 1 calc R U . . .
H12B H 0.0855 0.6517 0.4540 0.116 Uiso 1 1 calc R U . . .
H12C H 0.1457 0.5764 0.4848 0.116 Uiso 1 1 calc R U . . .
C13 C 0.0154(9) 0.5882(5) 0.3342(6) 0.071(3) Uani 1 1 d . . . . .
H13A H 0.0329 0.5691 0.2887 0.106 Uiso 1 1 calc R U . . .
H13B H 0.0088 0.6452 0.3332 0.106 Uiso 1 1 calc R U . . .
H13C H -0.0550 0.5654 0.3494 0.106 Uiso 1 1 calc R U . . .
C14 C 0.3409(6) 0.3267(4) 0.3174(4) 0.0335(14) Uani 1 1 d . . . . .
H14 H 0.3664 0.3619 0.2803 0.040 Uiso 1 1 calc R U . . .
C15 C 0.4321(6) 0.3235(5) 0.3708(4) 0.0442(18) Uani 1 1 d . . . . .
H15A H 0.4058 0.2933 0.4097 0.066 Uiso 1 1 calc R U . . .
H15B H 0.4506 0.3766 0.3853 0.066 Uiso 1 1 calc R U . . .
H15C H 0.4984 0.2985 0.3518 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3218(7) 0.2458(5) 0.2878(4) 0.0477(19) Uani 1 1 d . . . . .
H16A H 0.3051 0.2090 0.3243 0.072 Uiso 1 1 calc R U . . .
H16B H 0.3890 0.2288 0.2638 0.072 Uiso 1 1 calc R U . . .
H16C H 0.2591 0.2476 0.2561 0.072 Uiso 1 1 calc R U . . .
C17 C 0.5065(5) 0.6313(3) 0.3354(3) 0.0264(12) Uani 1 1 d . . . . .
C18 C 0.4733(6) 0.7045(4) 0.3601(3) 0.0333(13) Uani 1 1 d . . . . .
C19 C 0.5507(7) 0.7469(4) 0.3973(4) 0.0452(18) Uani 1 1 d . . . . .
H19 H 0.5309 0.7969 0.4143 0.054 Uiso 1 1 calc R U . . .
C20 C 0.6554(7) 0.7176(5) 0.4098(4) 0.0476(19) Uani 1 1 d . . . . .
H20 H 0.7064 0.7469 0.4363 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6870(6) 0.6459(5) 0.3842(4) 0.0406(16) Uani 1 1 d . . . . .
H21 H 0.7598 0.6267 0.3928 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6123(5) 0.6011(4) 0.3455(3) 0.0302(13) Uani 1 1 d . . . . .
C23 C 0.3580(7) 0.7371(4) 0.3475(4) 0.0421(17) Uani 1 1 d . . . . .
H23 H 0.3149 0.6975 0.3212 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2957(8) 0.7521(5) 0.4140(5) 0.056(2) Uani 1 1 d . . . . .
H24A H 0.3391 0.7880 0.4421 0.085 Uiso 1 1 calc R U . . .
H24B H 0.2854 0.7027 0.4381 0.085 Uiso 1 1 calc R U . . .
H24C H 0.2229 0.7752 0.4041 0.085 Uiso 1 1 calc R U . . .
C25 C 0.3603(8) 0.8124(5) 0.3067(5) 0.055(2) Uani 1 1 d . . . . .
H25A H 0.2841 0.8312 0.3000 0.083 Uiso 1 1 calc R U . . .
H25B H 0.3948 0.8024 0.2626 0.083 Uiso 1 1 calc R U . . .
H25C H 0.4035 0.8518 0.3310 0.083 Uiso 1 1 calc R U . . .
C26 C 0.6503(5) 0.5237(4) 0.3154(4) 0.0338(13) Uani 1 1 d . . . . .
H26 H 0.5821 0.4960 0.2991 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7061(7) 0.4710(5) 0.3673(4) 0.0474(18) Uani 1 1 d . . . . .
H27A H 0.6508 0.4535 0.4004 0.071 Uiso 1 1 calc R U . . .
H27B H 0.7652 0.4999 0.3904 0.071 Uiso 1 1 calc R U . . .
H27C H 0.7382 0.4256 0.3444 0.071 Uiso 1 1 calc R U . . .
C28 C 0.7250(7) 0.5368(4) 0.2542(4) 0.0426(17) Uani 1 1 d . . . . .
H28A H 0.6831 0.5641 0.2190 0.064 Uiso 1 1 calc R U . . .
H28B H 0.7506 0.4864 0.2369 0.064 Uiso 1 1 calc R U . . .
H28C H 0.7894 0.5684 0.2675 0.064 Uiso 1 1 calc R U . . .
Ge1 Ge 0.47353(6) 0.48715(4) 0.54050(4) 0.03245(19) Uani 1 1 d . . . A 1
C29 C 0.3887(6) 0.3976(3) 0.5797(3) 0.0310(14) Uani 1 1 d . . . A 1
C30 C 0.2887(6) 0.3771(4) 0.5495(3) 0.0350(14) Uani 1 1 d . . . A 1
H30 H 0.2638 0.4060 0.5114 0.042 Uiso 1 1 calc R U . A 1
C31 C 0.2234(6) 0.3157(4) 0.5732(4) 0.0406(16) Uani 1 1 d . . . A 1
H31 H 0.1546 0.3036 0.5519 0.049 Uiso 1 1 calc R U . A 1
C32 C 0.2594(7) 0.2730(4) 0.6274(4) 0.0437(18) Uani 1 1 d . . . A 1
H32 H 0.2164 0.2304 0.6435 0.052 Uiso 1 1 calc R U . A 1
C33 C 0.3580(7) 0.2920(4) 0.6585(4) 0.0447(18) Uani 1 1 d . . . A 1
H33 H 0.3822 0.2630 0.6967 0.054 Uiso 1 1 calc R U . A 1
C34 C 0.4226(6) 0.3533(4) 0.6345(4) 0.0396(16) Uani 1 1 d . . . A 1
H34 H 0.4912 0.3650 0.6561 0.048 Uiso 1 1 calc R U . A 1
C35 C 0.4658(6) 0.5685(4) 0.6123(4) 0.0355(14) Uani 1 1 d . . . A 1
C36 C 0.4158(9) 0.6394(5) 0.6006(5) 0.064(3) Uani 1 1 d . . . A 1
H36 H 0.3841 0.6492 0.5575 0.077 Uiso 1 1 calc R U . A 1
C37 C 0.4099(10) 0.6972(5) 0.6496(6) 0.079(4) Uani 1 1 d . . . A 1
H37 H 0.3733 0.7451 0.6402 0.095 Uiso 1 1 calc R U . A 1
C38 C 0.4565(7) 0.6850(5) 0.7112(5) 0.056(2) Uani 1 1 d . . . A 1
H38 H 0.4537 0.7246 0.7447 0.067 Uiso 1 1 calc R U . A 1
C39 C 0.5074(6) 0.6158(5) 0.7247(4) 0.0452(18) Uani 1 1 d . . . A 1
H39 H 0.5399 0.6068 0.7677 0.054 Uiso 1 1 calc R U . A 1
C40 C 0.5114(6) 0.5582(4) 0.6750(4) 0.0402(16) Uani 1 1 d . . . A 1
H40 H 0.5472 0.5101 0.6850 0.048 Uiso 1 1 calc R U . A 1
C41 C 0.6320(5) 0.4547(4) 0.5481(3) 0.0299(13) Uani 1 1 d . . . A 1
C42 C 0.7138(6) 0.5083(4) 0.5658(4) 0.0397(15) Uani 1 1 d . . . A 1
H42 H 0.6922 0.5600 0.5773 0.048 Uiso 1 1 calc R U . A 1
C43 C 0.8264(6) 0.4888(5) 0.5671(4) 0.0470(17) Uani 1 1 d . . . A 1
H43 H 0.8809 0.5264 0.5792 0.056 Uiso 1 1 calc R U . A 1
C44 C 0.8573(7) 0.4129(5) 0.5504(4) 0.0464(18) Uani 1 1 d . . . A 1
H44 H 0.9336 0.3984 0.5513 0.056 Uiso 1 1 calc R U . A 1
C45 C 0.7786(7) 0.3589(4) 0.5326(4) 0.0442(17) Uani 1 1 d . . . A 1
H45 H 0.7998 0.3073 0.5208 0.053 Uiso 1 1 calc R U . A 1
C46 C 0.6669(6) 0.3807(4) 0.5322(3) 0.0361(15) Uani 1 1 d . . . A 1
H46 H 0.6126 0.3428 0.5204 0.043 Uiso 1 1 calc R U . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.949(6) . ?
Cu1 Ge1 2.3456(12) . ?
N1 C1 1.331(7) . ?
N1 C2 1.465(8) . ?
N1 C17 1.446(8) . ?
N2 C1 1.340(7) . ?
N2 C4 1.467(8) . ?
N2 C5 1.448(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.516(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.534(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.390(9) . ?
C5 C10 1.396(9) . ?
C6 C7 1.401(9) . ?
C6 C11 1.522(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(9) . ?
C10 C14 1.528(8) . ?
C11 H11 1.0000 . ?
C11 C12 1.524(12) . ?
C11 C13 1.540(12) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.523(11) . ?
C14 C16 1.523(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.404(9) . ?
C17 C22 1.387(9) . ?
C18 C19 1.391(10) . ?
C18 C23 1.514(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.407(9) . ?
C22 C26 1.524(9) . ?
C23 H23 1.0000 . ?
C23 C24 1.534(11) . ?
C23 C25 1.524(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.524(10) . ?
C26 C28 1.524(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Ge1 C29 1.999(6) . ?
Ge1 C35 1.994(7) . ?
Ge1 C41 1.989(6) . ?
C29 C30 1.387(10) . ?
C29 C34 1.387(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(10) . ?
C35 C40 1.367(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.357(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.361(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(9) . ?
C41 C46 1.372(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(12) . ?
C44 H44 0.9500 . ?
C44 C45 1.369(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(11) . ?
C46 H46 0.9500 . ?

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
C1 Cu1 Ge1 171.77(16) . . ?
C1 N1 C2 125.5(5) . . ?
C1 N1 C17 116.0(5) . . ?
C17 N1 C2 118.5(5) . . ?
C1 N2 C4 123.6(5) . . ?
C1 N2 C5 119.5(5) . . ?
C5 N2 C4 116.6(5) . . ?
N1 C1 Cu1 119.2(4) . . ?
N1 C1 N2 118.0(5) . . ?
N2 C1 Cu1 122.6(4) . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
N1 C2 C3 110.1(5) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
C2 C3 C4 108.3(5) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N2 C4 C3 109.6(5) . . ?
N2 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N2 118.6(5) . . ?
C6 C5 C10 122.9(6) . . ?
C10 C5 N2 118.4(5) . . ?
C5 C6 C7 117.5(6) . . ?
C5 C6 C11 123.4(6) . . ?
C7 C6 C11 119.1(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(6) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C14 121.2(6) . . ?
C9 C10 C5 117.6(6) . . ?
C9 C10 C14 121.1(6) . . ?
C6 C11 H11 107.4 . . ?
C6 C11 C12 112.9(7) . . ?
C6 C11 C13 110.2(6) . . ?
C12 C11 H11 107.4 . . ?
C12 C11 C13 111.4(8) . . ?
C13 C11 H11 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.2 . . ?
C15 C14 C10 109.3(6) . . ?
C15 C14 H14 108.2 . . ?
C16 C14 C10 112.9(6) . . ?
C16 C14 H14 108.2 . . ?
C16 C14 C15 110.0(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 118.4(6) . . ?
C22 C17 N1 118.7(5) . . ?
C22 C17 C18 122.9(6) . . ?
C17 C18 C23 122.2(6) . . ?
C19 C18 C17 117.5(7) . . ?
C19 C18 C23 120.3(6) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(7) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(7) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 117.3(6) . . ?
C17 C22 C26 122.8(6) . . ?
C21 C22 C26 119.8(6) . . ?
C18 C23 H23 107.9 . . ?
C18 C23 C24 111.6(7) . . ?
C18 C23 C25 112.5(7) . . ?
C24 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C25 C23 C24 108.8(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.2 . . ?
C22 C26 C27 112.6(6) . . ?
C27 C26 H26 107.2 . . ?
C28 C26 C22 111.0(6) . . ?
C28 C26 H26 107.2 . . ?
C28 C26 C27 111.3(6) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 Ge1 Cu1 111.7(2) . . ?
C35 Ge1 Cu1 118.0(2) . . ?
C35 Ge1 C29 103.7(3) . . ?
C41 Ge1 Cu1 116.87(17) . . ?
C41 Ge1 C29 104.1(3) . . ?
C41 Ge1 C35 100.7(3) . . ?
C30 C29 Ge1 118.0(5) . . ?
C34 C29 Ge1 125.1(5) . . ?
C34 C29 C30 116.9(6) . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.3(7) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.3(7) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.5(7) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 121.2(7) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 Ge1 121.3(6) . . ?
C40 C35 Ge1 122.5(5) . . ?
C40 C35 C36 116.2(7) . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.4(9) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(8) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.7(8) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.7(8) . . ?
C40 C39 H39 120.2 . . ?
C35 C40 C39 122.3(7) . . ?
C35 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C42 C41 Ge1 120.7(5) . . ?
C46 C41 Ge1 122.2(5) . . ?
C46 C41 C42 117.0(6) . . ?
C41 C42 H42 119.0 . . ?
C41 C42 C43 122.1(7) . . ?
C43 C42 H42 119.0 . . ?
C42 C43 H43 120.7 . . ?
C44 C43 C42 118.6(7) . . ?
C44 C43 H43 120.7 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.5(7) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.5 . . ?
C44 C45 C46 119.1(7) . . ?
C46 C45 H45 120.5 . . ?
C41 C46 C45 122.7(7) . . ?
C41 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?

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
N1 C2 C3 C4 50.2(7) . . . . ?
N1 C17 C18 C19 176.4(6) . . . . ?
N1 C17 C18 C23 -3.4(9) . . . . ?
N1 C17 C22 C21 -175.6(6) . . . . ?
N1 C17 C22 C26 5.9(9) . . . . ?
N2 C5 C6 C7 173.6(6) . . . . ?
N2 C5 C6 C11 -7.7(10) . . . . ?
N2 C5 C10 C9 -173.2(6) . . . . ?
N2 C5 C10 C14 10.6(9) . . . . ?
C1 N1 C2 C3 -22.5(9) . . . . ?
C1 N1 C17 C18 -91.9(7) . . . . ?
C1 N1 C17 C22 85.9(7) . . . . ?
C1 N2 C4 C3 29.9(8) . . . . ?
C1 N2 C5 C6 79.5(7) . . . . ?
C1 N2 C5 C10 -105.1(7) . . . . ?
C2 N1 C1 Cu1 169.8(5) . . . . ?
C2 N1 C1 N2 -4.6(9) . . . . ?
C2 N1 C17 C18 90.9(7) . . . . ?
C2 N1 C17 C22 -91.3(7) . . . . ?
C2 C3 C4 N2 -53.8(7) . . . . ?
C4 N2 C1 Cu1 -173.9(4) . . . . ?
C4 N2 C1 N1 0.3(8) . . . . ?
C4 N2 C5 C6 -94.4(7) . . . . ?
C4 N2 C5 C10 81.0(7) . . . . ?
C5 N2 C1 Cu1 12.7(7) . . . . ?
C5 N2 C1 N1 -173.1(5) . . . . ?
C5 N2 C4 C3 -156.5(5) . . . . ?
C5 C6 C7 C8 -0.6(10) . . . . ?
C5 C6 C11 C12 -130.3(8) . . . . ?
C5 C6 C11 C13 104.6(8) . . . . ?
C5 C10 C14 C15 88.8(7) . . . . ?
C5 C10 C14 C16 -148.4(7) . . . . ?
C6 C5 C10 C9 1.9(10) . . . . ?
C6 C5 C10 C14 -174.3(6) . . . . ?
C6 C7 C8 C9 2.3(11) . . . . ?
C7 C6 C11 C12 48.4(10) . . . . ?
C7 C6 C11 C13 -76.7(9) . . . . ?
C7 C8 C9 C10 -1.9(11) . . . . ?
C8 C9 C10 C5 -0.2(10) . . . . ?
C8 C9 C10 C14 176.0(6) . . . . ?
C9 C10 C14 C15 -87.3(8) . . . . ?
C9 C10 C14 C16 35.5(9) . . . . ?
C10 C5 C6 C7 -1.5(10) . . . . ?
C10 C5 C6 C11 177.2(7) . . . . ?
C11 C6 C7 C8 -179.4(7) . . . . ?
C17 N1 C1 Cu1 -7.2(7) . . . . ?
C17 N1 C1 N2 178.3(5) . . . . ?
C17 N1 C2 C3 154.5(5) . . . . ?
C17 C18 C19 C20 -0.6(11) . . . . ?
C17 C18 C23 C24 119.8(8) . . . . ?
C17 C18 C23 C25 -117.7(7) . . . . ?
C17 C22 C26 C27 -131.5(7) . . . . ?
C17 C22 C26 C28 103.0(7) . . . . ?
C18 C17 C22 C21 2.1(9) . . . . ?
C18 C17 C22 C26 -176.5(6) . . . . ?
C18 C19 C20 C21 1.6(12) . . . . ?
C19 C18 C23 C24 -60.0(9) . . . . ?
C19 C18 C23 C25 62.5(10) . . . . ?
C19 C20 C21 C22 -0.8(12) . . . . ?
C20 C21 C22 C17 -1.0(10) . . . . ?
C20 C21 C22 C26 177.5(7) . . . . ?
C21 C22 C26 C27 50.0(8) . . . . ?
C21 C22 C26 C28 -75.5(8) . . . . ?
C22 C17 C18 C19 -1.3(10) . . . . ?
C22 C17 C18 C23 178.9(6) . . . . ?
C23 C18 C19 C20 179.2(7) . . . . ?
Ge1 C29 C30 C31 -179.9(5) . . . . ?
Ge1 C29 C34 C33 179.9(6) . . . . ?
Ge1 C35 C36 C37 -179.6(9) . . . . ?
Ge1 C35 C40 C39 178.9(6) . . . . ?
Ge1 C41 C42 C43 -175.6(6) . . . . ?
Ge1 C41 C46 C45 175.2(5) . . . . ?
C29 C30 C31 C32 -1.1(11) . . . . ?
C30 C29 C34 C33 -0.9(10) . . . . ?
C30 C31 C32 C33 1.2(11) . . . . ?
C31 C32 C33 C34 -1.3(11) . . . . ?
C32 C33 C34 C29 1.2(11) . . . . ?
C34 C29 C30 C31 0.9(10) . . . . ?
C35 C36 C37 C38 1.4(19) . . . . ?
C36 C35 C40 C39 0.4(12) . . . . ?
C36 C37 C38 C39 -0.9(17) . . . . ?
C37 C38 C39 C40 0.3(13) . . . . ?
C38 C39 C40 C35 0.0(12) . . . . ?
C40 C35 C36 C37 -1.1(15) . . . . ?
C41 C42 C43 C44 -0.2(12) . . . . ?
C42 C41 C46 C45 -0.6(10) . . . . ?
C42 C43 C44 C45 0.4(12) . . . . ?
C43 C44 C45 C46 -0.7(11) . . . . ?
C44 C45 C46 C41 0.8(11) . . . . ?
C46 C41 C42 C43 0.3(10) . . . . ?

