#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:06:37 +0300 (Fri, 05 May 2023) $
#$Revision: 283419 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/22/7062285.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7062285
loop_
_publ_author_name
'Leitner, Zdeněk'
'Císařová, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and characterisation of group 11 metal complexes with a
 guanidine-tagged triphenylphosphine and evaluation of the isolated Au(i)
 complexes in gold-mediated organic reactions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5930
_journal_page_last               5938
_journal_paper_doi               10.1039/D3NJ00451A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C50 H60 Cu N6 P2, C H2 Cl2, Br'
_chemical_formula_sum            'C51 H62 Br Cl2 Cu N6 P2'
_chemical_formula_weight         1035.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.490(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3528(5)
_cell_length_b                   22.4212(10)
_cell_length_c                   20.7154(8)
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.97
_cell_measurement_theta_min      2.43
_cell_volume                     5167.3(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            92033
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.016
_diffrn_reflns_theta_min         2.043
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.482(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         15051
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0259
_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)+(0.0281P)²+3.2459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                14486
_reflns_number_total             15051
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00451a2.cif
_cod_data_source_block           zl144
_cod_depositor_comments
'Adding full bibliography for 7062284--7062291.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7062285
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47816(2) 0.72330(2) 0.46810(2) 0.01495(6) Uani 1 1 d . . . . .
Br1 Br 0.15601(2) 0.96380(2) 0.34875(2) 0.03090(7) Uani 1 1 d . . . . .
P1 P 0.33143(5) 0.70685(2) 0.52390(3) 0.01440(10) Uani 1 1 d . . . . .
N1 N 0.40223(17) 0.64730(8) 0.41397(9) 0.0168(4) Uani 1 1 d . . . . .
N2 N 0.56295(19) 0.61082(9) 0.37222(10) 0.0222(4) Uani 1 1 d . . . . .
H2N H 0.599861 0.579322 0.363586 0.027 Uiso 1 1 d R U . . .
N3 N 0.4385(2) 0.54320(9) 0.40790(12) 0.0274(5) Uani 1 1 d . . . . .
H3N H 0.485673 0.518181 0.392924 0.033 Uiso 1 1 d R U . . .
C1 C 0.4647(2) 0.60117(10) 0.39832(11) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.2777(2) 0.64038(10) 0.41216(11) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.2261(2) 0.66852(9) 0.46050(11) 0.0158(4) Uani 1 1 d . . . . .
C4 C 0.1019(2) 0.66612(11) 0.45655(12) 0.0200(4) Uani 1 1 d . . . . .
H4 H 0.067639 0.684798 0.489619 0.024 Uiso 1 1 calc R U . . .
C5 C 0.0281(2) 0.63672(11) 0.40481(13) 0.0247(5) Uani 1 1 d . . . . .
H5 H -0.056332 0.635271 0.402343 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0789(2) 0.60948(11) 0.35676(13) 0.0251(5) Uani 1 1 d . . . . .
H6 H 0.028637 0.589572 0.321103 0.030 Uiso 1 1 calc R U . . .
C7 C 0.2022(2) 0.61095(11) 0.36011(12) 0.0220(5) Uani 1 1 d . . . . .
H7 H 0.235608 0.591897 0.326934 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3629(2) 0.65239(10) 0.59132(11) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.2733(2) 0.61377(12) 0.60352(13) 0.0264(5) Uani 1 1 d . . . . .
H9 H 0.195470 0.615135 0.576230 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2973(3) 0.57342(14) 0.65524(15) 0.0339(6) Uani 1 1 d . . . . .
H10 H 0.235616 0.547663 0.663553 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4116(3) 0.57053(13) 0.69503(13) 0.0302(6) Uani 1 1 d . . . . .
H11 H 0.427780 0.543010 0.730567 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5012(3) 0.60788(12) 0.68254(13) 0.0298(6) Uani 1 1 d . . . . .
H12 H 0.579428 0.605795 0.709320 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4772(2) 0.64861(11) 0.63076(13) 0.0249(5) Uani 1 1 d . . . . .
H13 H 0.539352 0.674010 0.622322 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2422(2) 0.76413(10) 0.55364(11) 0.0171(4) Uani 1 1 d . . . . .
C15 C 0.1820(2) 0.80487(12) 0.50799(13) 0.0248(5) Uani 1 1 d . . . . .
H15 H 0.183210 0.799839 0.462593 0.030 Uiso 1 1 calc R U . . .
C16 C 0.1204(3) 0.85270(12) 0.52783(14) 0.0304(6) Uani 1 1 d . . . . .
H16 H 0.078672 0.879811 0.496071 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1197(3) 0.86084(13) 0.59372(16) 0.0352(6) Uani 1 1 d . . . . .
H17 H 0.077030 0.893358 0.607437 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1812(3) 0.82169(15) 0.63959(15) 0.0400(7) Uani 1 1 d . . . . .
H18 H 0.182055 0.827941 0.685043 0.048 Uiso 1 1 calc R U . . .
C19 C 0.2425(3) 0.77274(13) 0.62010(13) 0.0297(6) Uani 1 1 d . . . . .
H19 H 0.283933 0.745688 0.652028 0.036 Uiso 1 1 calc R U . . .
C20 C 0.5735(2) 0.66165(11) 0.32962(12) 0.0208(4) Uani 1 1 d . . . . .
H20 H 0.547011 0.698370 0.350123 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4934(3) 0.65317(15) 0.26219(14) 0.0339(6) Uani 1 1 d . . . . .
H21A H 0.514779 0.615867 0.242704 0.051 Uiso 1 1 calc R U . . .
H21B H 0.504541 0.686682 0.233633 0.051 Uiso 1 1 calc R U . . .
H21C H 0.409176 0.651489 0.266744 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7052(2) 0.66877(13) 0.32582(14) 0.0280(5) Uani 1 1 d . . . . .
H22A H 0.752268 0.677670 0.369757 0.042 Uiso 1 1 calc R U . . .
H22B H 0.713626 0.701523 0.295747 0.042 Uiso 1 1 calc R U . . .
H22C H 0.734457 0.631700 0.309494 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3952(3) 0.52197(12) 0.46613(15) 0.0290(6) Uani 1 1 d . . . . .
H23 H 0.330521 0.549286 0.474879 0.035 Uiso 1 1 calc R U . . .
C24 C 0.3426(3) 0.46023(14) 0.4498(2) 0.0441(8) Uani 1 1 d . . . . .
H24A H 0.276881 0.462605 0.411286 0.066 Uiso 1 1 calc R U . . .
H24B H 0.311788 0.444735 0.487502 0.066 Uiso 1 1 calc R U . . .
H24C H 0.405251 0.433512 0.440251 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4975(3) 0.52132(15) 0.52584(17) 0.0377(7) Uani 1 1 d . . . . .
H25A H 0.560148 0.493745 0.517985 0.057 Uiso 1 1 calc R U . . .
H25B H 0.467115 0.508260 0.564617 0.057 Uiso 1 1 calc R U . . .
H25C H 0.531287 0.561521 0.533450 0.057 Uiso 1 1 calc R U . . .
P51 P 0.66701(5) 0.74734(2) 0.51505(3) 0.01495(10) Uani 1 1 d . . . . .
N51 N 0.49509(17) 0.79674(8) 0.40534(9) 0.0158(3) Uani 1 1 d . . . . .
N52 N 0.29747(18) 0.82304(9) 0.36118(10) 0.0188(4) Uani 1 1 d . . . . .
H52N H 0.242599 0.852310 0.356442 0.023 Uiso 1 1 d R U . . .
N53 N 0.43015(19) 0.89761(9) 0.39999(10) 0.0208(4) Uani 1 1 d . . . . .
H53N H 0.374092 0.921933 0.384797 0.025 Uiso 1 1 d R U . . .
C51 C 0.4110(2) 0.83851(10) 0.38923(10) 0.0165(4) Uani 1 1 d . . . . .
C52 C 0.6144(2) 0.80881(10) 0.39947(11) 0.0164(4) Uani 1 1 d . . . . .
C53 C 0.7109(2) 0.78449(10) 0.44550(11) 0.0163(4) Uani 1 1 d . . . . .
C54 C 0.8286(2) 0.78887(11) 0.43558(12) 0.0210(4) Uani 1 1 d . . . . .
H54 H 0.892647 0.772043 0.466858 0.025 Uiso 1 1 calc R U . . .
C55 C 0.8529(2) 0.81768(12) 0.38029(13) 0.0266(5) Uani 1 1 d . . . . .
H55 H 0.933046 0.820422 0.373463 0.032 Uiso 1 1 calc R U . . .
C56 C 0.7590(2) 0.84236(12) 0.33525(13) 0.0268(5) Uani 1 1 d . . . . .
H56 H 0.775215 0.862224 0.297471 0.032 Uiso 1 1 calc R U . . .
C57 C 0.6414(2) 0.83850(11) 0.34447(12) 0.0215(5) Uani 1 1 d . . . . .
H57 H 0.578480 0.856143 0.313213 0.026 Uiso 1 1 calc R U . . .
C58 C 0.6826(2) 0.80665(10) 0.57717(11) 0.0178(4) Uani 1 1 d . . . . .
C59 C 0.7710(2) 0.85066(12) 0.58168(12) 0.0243(5) Uani 1 1 d . . . . .
H59 H 0.827241 0.849161 0.553364 0.029 Uiso 1 1 calc R U . . .
C60 C 0.7773(3) 0.89680(12) 0.62746(13) 0.0300(6) Uani 1 1 d . . . . .
H60 H 0.837694 0.926540 0.630310 0.036 Uiso 1 1 calc R U . . .
C61 C 0.6951(3) 0.89915(12) 0.66880(13) 0.0316(6) Uani 1 1 d . . . . .
H61 H 0.699259 0.930532 0.699984 0.038 Uiso 1 1 calc R U . . .
C62 C 0.6073(3) 0.85599(12) 0.66469(13) 0.0303(6) Uani 1 1 d . . . . .
H62 H 0.551231 0.857628 0.693113 0.036 Uiso 1 1 calc R U . . .
C63 C 0.6008(2) 0.80990(11) 0.61882(12) 0.0233(5) Uani 1 1 d . . . . .
H63 H 0.539832 0.780454 0.616042 0.028 Uiso 1 1 calc R U . . .
C64 C 0.7866(2) 0.69455(10) 0.54711(11) 0.0183(4) Uani 1 1 d . . . . .
C65 C 0.7688(2) 0.63605(11) 0.52384(14) 0.0258(5) Uani 1 1 d . . . . .
H65 H 0.699199 0.626547 0.491723 0.031 Uiso 1 1 calc R U . . .
C66 C 0.8516(3) 0.59175(13) 0.54716(17) 0.0341(6) Uani 1 1 d . . . . .
H66 H 0.839279 0.552217 0.530685 0.041 Uiso 1 1 calc R U . . .
C67 C 0.9518(3) 0.60526(13) 0.59425(15) 0.0336(6) Uani 1 1 d . . . . .
H67 H 1.007717 0.574736 0.610783 0.040 Uiso 1 1 calc R U . . .
C68 C 0.9716(2) 0.66266(14) 0.61763(13) 0.0313(6) Uani 1 1 d . . . . .
H68 H 1.041414 0.671636 0.649822 0.038 Uiso 1 1 calc R U . . .
C69 C 0.8892(2) 0.70770(12) 0.59401(12) 0.0247(5) Uani 1 1 d . . . . .
H69 H 0.903127 0.747307 0.609984 0.030 Uiso 1 1 calc R U . . .
C70 C 0.2677(2) 0.77270(11) 0.31534(11) 0.0196(4) Uani 1 1 d . . . . .
H70 H 0.311394 0.736387 0.335438 0.023 Uiso 1 1 calc R U . . .
C71 C 0.3052(3) 0.78597(13) 0.25034(13) 0.0291(5) Uani 1 1 d . . . . .
H71A H 0.262576 0.821478 0.230269 0.044 Uiso 1 1 calc R U . . .
H71B H 0.285056 0.751877 0.220583 0.044 Uiso 1 1 calc R U . . .
H71C H 0.392026 0.793111 0.258261 0.044 Uiso 1 1 calc R U . . .
C72 C 0.1329(2) 0.76172(12) 0.30564(13) 0.0241(5) Uani 1 1 d . . . . .
H72A H 0.112082 0.751990 0.348103 0.036 Uiso 1 1 calc R U . . .
H72B H 0.110497 0.728411 0.275018 0.036 Uiso 1 1 calc R U . . .
H72C H 0.089472 0.797681 0.287540 0.036 Uiso 1 1 calc R U . . .
C73 C 0.5046(2) 0.92164(11) 0.46067(13) 0.0237(5) Uani 1 1 d . . . . .
H73 H 0.581535 0.898666 0.471570 0.028 Uiso 1 1 calc R U . . .
C74 C 0.5320(3) 0.98649(12) 0.44756(16) 0.0342(6) Uani 1 1 d . . . . .
H74A H 0.574799 0.988551 0.410925 0.051 Uiso 1 1 calc R U . . .
H74B H 0.582314 1.003740 0.487121 0.051 Uiso 1 1 calc R U . . .
H74C H 0.456680 1.008933 0.436204 0.051 Uiso 1 1 calc R U . . .
C75 C 0.4381(3) 0.91637(13) 0.51713(13) 0.0311(6) Uani 1 1 d . . . . .
H75A H 0.362213 0.938447 0.506274 0.047 Uiso 1 1 calc R U . . .
H75B H 0.487726 0.932979 0.557249 0.047 Uiso 1 1 calc R U . . .
H75C H 0.421353 0.874270 0.524321 0.047 Uiso 1 1 calc R U . . .
C1S C 0.3685(5) 1.02667(19) 0.7271(2) 0.0703(15) Uani 1 1 d . . . . .
H1S1 H 0.333009 1.027817 0.767087 0.084 Uiso 1 1 calc R U . . .
H1S2 H 0.341738 1.062756 0.700736 0.084 Uiso 1 1 calc R U . . .
Cl1S Cl 0.31742(16) 0.96290(6) 0.68088(8) 0.0868(4) Uani 1 1 d . . . . .
Cl2S Cl 0.52706(13) 1.02684(4) 0.75050(5) 0.0631(3) Uani 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N51 111.97(7) . . ?
N1 Cu1 P51 132.49(5) . . ?
N51 Cu1 P51 83.33(5) . . ?
N1 Cu1 P1 82.82(5) . . ?
N51 Cu1 P1 127.53(5) . . ?
P51 Cu1 P1 124.23(2) . . ?
C3 P1 C14 104.44(10) . . ?
C3 P1 C8 103.70(11) . . ?
C14 P1 C8 104.44(11) . . ?
C3 P1 Cu1 98.96(7) . . ?
C14 P1 Cu1 125.50(8) . . ?
C8 P1 Cu1 116.75(8) . . ?
C1 N1 C2 119.1(2) . . ?
C1 N1 Cu1 124.87(16) . . ?
C2 N1 Cu1 113.58(14) . . ?
C1 N2 C20 122.7(2) . . ?
C1 N2 H2N 115.4 . . ?
C20 N2 H2N 114.4 . . ?
C1 N3 C23 123.3(2) . . ?
C1 N3 H3N 113.3 . . ?
C23 N3 H3N 114.3 . . ?
N1 C1 N2 119.8(2) . . ?
N1 C1 N3 124.5(2) . . ?
N2 C1 N3 115.8(2) . . ?
C7 C2 C3 118.7(2) . . ?
C7 C2 N1 121.8(2) . . ?
C3 C2 N1 119.2(2) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 P1 125.09(17) . . ?
C2 C3 P1 114.91(16) . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 118.9(2) . . ?
C13 C8 P1 120.32(19) . . ?
C9 C8 P1 120.76(18) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 120.6(2) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C19 C14 C15 119.1(2) . . ?
C19 C14 P1 122.84(19) . . ?
C15 C14 P1 117.69(17) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C14 C19 C18 119.4(3) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N2 C20 C21 110.6(2) . . ?
N2 C20 C22 108.2(2) . . ?
C21 C20 C22 112.3(2) . . ?
N2 C20 H20 108.5 . . ?
C21 C20 H20 108.5 . . ?
C22 C20 H20 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 107.1(3) . . ?
N3 C23 C25 110.2(2) . . ?
C24 C23 C25 112.0(2) . . ?
N3 C23 H23 109.2 . . ?
C24 C23 H23 109.2 . . ?
C25 C23 H23 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C53 P51 C64 106.53(10) . . ?
C53 P51 C58 102.74(10) . . ?
C64 P51 C58 104.73(11) . . ?
C53 P51 Cu1 98.98(8) . . ?
C64 P51 Cu1 125.56(8) . . ?
C58 P51 Cu1 115.45(8) . . ?
C51 N51 C52 119.75(19) . . ?
C51 N51 Cu1 123.33(15) . . ?
C52 N51 Cu1 113.95(14) . . ?
C51 N52 C70 123.52(19) . . ?
C51 N52 H52N 116.3 . . ?
C70 N52 H52N 115.2 . . ?
C51 N53 C73 123.05(19) . . ?
C51 N53 H53N 118.9 . . ?
C73 N53 H53N 110.0 . . ?
N51 C51 N52 120.2(2) . . ?
N51 C51 N53 124.3(2) . . ?
N52 C51 N53 115.5(2) . . ?
C57 C52 N51 122.0(2) . . ?
C57 C52 C53 117.8(2) . . ?
N51 C52 C53 119.8(2) . . ?
C54 C53 C52 120.7(2) . . ?
C54 C53 P51 124.79(18) . . ?
C52 C53 P51 114.49(16) . . ?
C55 C54 C53 120.5(2) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C56 C55 C54 119.2(2) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
C55 C56 C57 121.0(2) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C52 120.8(2) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
C63 C58 C59 118.8(2) . . ?
C63 C58 P51 119.39(18) . . ?
C59 C58 P51 121.76(19) . . ?
C60 C59 C58 120.5(2) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C62 C61 C60 120.1(2) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C62 C63 120.1(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 C62 120.7(3) . . ?
C58 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C69 C64 C65 118.9(2) . . ?
C69 C64 P51 125.14(19) . . ?
C65 C64 P51 115.93(18) . . ?
C66 C65 C64 120.7(3) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.6(2) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C67 C68 C69 120.0(3) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C64 C69 C68 120.0(3) . . ?
C64 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
N52 C70 C71 110.7(2) . . ?
N52 C70 C72 107.8(2) . . ?
C71 C70 C72 111.4(2) . . ?
N52 C70 H70 109.0 . . ?
C71 C70 H70 109.0 . . ?
C72 C70 H70 109.0 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N53 C73 C75 109.9(2) . . ?
N53 C73 C74 107.5(2) . . ?
C75 C73 C74 111.3(2) . . ?
N53 C73 H73 109.4 . . ?
C75 C73 H73 109.4 . . ?
C74 C73 H73 109.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Cl1S C1S Cl2S 111.0(3) . . ?
Cl1S C1S H1S1 109.4 . . ?
Cl2S C1S H1S1 109.4 . . ?
Cl1S C1S H1S2 109.4 . . ?
Cl2S C1S H1S2 109.4 . . ?
H1S1 C1S H1S2 108.0 . . ?
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 N1 2.1257(19) . ?
Cu1 N51 2.1302(19) . ?
Cu1 P51 2.2365(6) . ?
Cu1 P1 2.2393(6) . ?
P1 C3 1.808(2) . ?
P1 C14 1.818(2) . ?
P1 C8 1.836(2) . ?
N1 C1 1.331(3) . ?
N1 C2 1.415(3) . ?
N2 C1 1.350(3) . ?
N2 C20 1.461(3) . ?
N2 H2N 0.8580 . ?
N3 C1 1.357(3) . ?
N3 C23 1.470(4) . ?
N3 H3N 0.8739 . ?
C2 C7 1.402(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.397(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.391(3) . ?
C8 C9 1.397(4) . ?
C9 C10 1.387(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.389(3) . ?
C14 C15 1.392(3) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.519(4) . ?
C20 C22 1.521(3) . ?
C20 H20 1.0000 . ?
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 1.519(4) . ?
C23 C25 1.519(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
P51 C53 1.818(2) . ?
P51 C64 1.824(2) . ?
P51 C58 1.835(2) . ?
N51 C51 1.331(3) . ?
N51 C52 1.410(3) . ?
N52 C51 1.350(3) . ?
N52 C70 1.470(3) . ?
N52 H52N 0.8967 . ?
N53 C51 1.354(3) . ?
N53 C73 1.470(3) . ?
N53 H53N 0.8495 . ?
C52 C57 1.405(3) . ?
C52 C53 1.410(3) . ?
C53 C54 1.396(3) . ?
C54 C55 1.390(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.388(4) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.389(3) . ?
C58 C59 1.397(4) . ?
C59 C60 1.396(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(4) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.391(3) . ?
C64 C65 1.398(4) . ?
C65 C66 1.387(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.376(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(4) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.520(3) . ?
C70 C72 1.523(3) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C75 1.518(4) . ?
C73 C74 1.523(4) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C1S Cl1S 1.754(4) . ?
C1S Cl2S 1.769(6) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
