#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:20:06 +0200 (Wed 06 de Aug de 2025) $
#$Revision: 301614 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063749.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_7063749
loop_
_publ_author_name
'Ferraro, Valentina'
'Gan, Xuemin'
'Rehak, Florian R.'
'Ralle, Philipp'
'Nieger, Martin'
'Steffen, Andreas'
'Klopper, Wim'
'Bräse, Stefan'
_publ_section_title
;
 Blue to yellow-emitting neutral Cu(i) complexes with μ-bridging
 1,2,4-triazole: synthesis, photophysical characterization and DFT
 calculations
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12468
_journal_page_last               12475
_journal_paper_doi               10.1039/D5NJ01056J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C52 H60 Cu2 N8 P2, C H2 Cl2, H2 O'
_chemical_formula_sum            'C53 H64 Cl2 Cu2 N8 O P2'
_chemical_formula_weight         1089.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-08-27 deposited with the CCDC.	2025-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.115(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0760(7)
_cell_length_b                   18.0781(10)
_cell_length_c                   24.0237(13)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      3.0
_cell_volume                     5530.8(5)
_computing_cell_refinement       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in φ and ω, 1°, shutterless'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            142300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.227
_diffrn_reflns_theta_min         3.089
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00118(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         10899
_refine_ls_number_restraints     606
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0394
_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)+(0.0676P)²+2.2496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10228
_reflns_number_total             10899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj01056j2.cif
_cod_data_source_block           sb1447_hy
_cod_depositor_comments
'Adding full bibliography for 7063748--7063752.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7063749
_shelx_shelxl_version_number     2014/7
_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   0.561
_shelx_estimated_absorpt_t_max   0.736
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26988(2) 0.53660(2) 0.34118(2) 0.04730(10) Uani 1 1 d . U . . .
Cu2 Cu 0.37216(2) 0.50725(2) 0.21598(2) 0.04709(10) Uani 1 1 d . U . . .
P1 P 0.16389(3) 0.50502(2) 0.39585(2) 0.03531(11) Uani 1 1 d . U . . .
P2 P 0.40841(3) 0.48169(2) 0.13350(2) 0.03637(11) Uani 1 1 d . U . . .
C1 C 0.13531(14) 0.59182(9) 0.42779(7) 0.0385(3) Uani 1 1 d . U . . .
C2 C 0.03905(15) 0.60439(10) 0.44213(8) 0.0468(4) Uani 1 1 d . U . . .
H2 H -0.0065 0.5650 0.4425 0.056 Uiso 1 1 calc R U . . .
C3 C 0.01053(18) 0.67461(12) 0.45583(11) 0.0607(5) Uani 1 1 d . U . . .
H3 H -0.0539 0.6825 0.4651 0.073 Uiso 1 1 calc R U . . .
C4 C 0.0782(2) 0.73253(12) 0.45557(12) 0.0703(6) Uani 1 1 d . U . . .
H4 H 0.0589 0.7799 0.4643 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1746(2) 0.72152(12) 0.44250(11) 0.0634(6) Uani 1 1 d . U . . .
H5 H 0.2196 0.7614 0.4426 0.076 Uiso 1 1 calc R U . . .
C6 C 0.20499(15) 0.65116(10) 0.42915(8) 0.0449(4) Uani 1 1 d . U . . .
N7 N 0.30490(14) 0.63708(10) 0.41558(8) 0.0545(4) Uani 1 1 d . U . . .
C8 C 0.3483(3) 0.70069(16) 0.39043(15) 0.0845(8) Uani 1 1 d . U . . .
H8A H 0.2957 0.7204 0.3595 0.127 Uiso 1 1 calc R U . . .
H8B H 0.4079 0.6850 0.3764 0.127 Uiso 1 1 calc R U . . .
H8C H 0.3696 0.7381 0.4190 0.127 Uiso 1 1 calc R U . . .
C9 C 0.38228(19) 0.60870(17) 0.46534(12) 0.0746(7) Uani 1 1 d . U . . .
H9A H 0.3990 0.6467 0.4939 0.112 Uiso 1 1 calc R U . . .
H9B H 0.4449 0.5942 0.4537 0.112 Uiso 1 1 calc R U . . .
H9C H 0.3535 0.5667 0.4809 0.112 Uiso 1 1 calc R U . . .
C10 C 0.21308(13) 0.43998(10) 0.45370(7) 0.0395(3) Uani 1 1 d . U . . .
C11 C 0.21742(16) 0.45363(11) 0.51095(8) 0.0482(4) Uani 1 1 d . U . . .
H11 H 0.1890 0.4971 0.5216 0.058 Uiso 1 1 calc R U . . .
C12 C 0.26409(19) 0.40279(14) 0.55263(9) 0.0600(5) Uani 1 1 d . U . . .
C13 C 0.30462(18) 0.33810(13) 0.53552(10) 0.0638(6) Uani 1 1 d . U . . .
H13 H 0.3354 0.3039 0.5632 0.077 Uiso 1 1 calc R U . . .
C14 C 0.30091(17) 0.32254(12) 0.47868(11) 0.0588(5) Uani 1 1 d . U . . .
C15 C 0.25494(16) 0.37414(11) 0.43804(9) 0.0496(4) Uani 1 1 d . U . . .
H15 H 0.2519 0.3648 0.3996 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2703(3) 0.4196(2) 0.61505(11) 0.0955(10) Uani 1 1 d . U . . .
H16A H 0.3144 0.3837 0.6384 0.143 Uiso 1 1 calc R U . . .
H16B H 0.2012 0.4177 0.6224 0.143 Uiso 1 1 calc R U . . .
H16C H 0.2994 0.4681 0.6239 0.143 Uiso 1 1 calc R U . . .
C17 C 0.3461(3) 0.25223(15) 0.46039(15) 0.0881(9) Uani 1 1 d . U . . .
H17A H 0.3324 0.2504 0.4194 0.132 Uiso 1 1 calc R U . . .
H17B H 0.3141 0.2104 0.4742 0.132 Uiso 1 1 calc R U . . .
H17C H 0.4205 0.2512 0.4759 0.132 Uiso 1 1 calc R U . . .
C18 C 0.03351(14) 0.47046(10) 0.36257(8) 0.0435(4) Uani 1 1 d . U . . .
C19 C -0.02591(15) 0.42285(11) 0.38839(11) 0.0546(5) Uani 1 1 d . U . . .
H19 H 0.0008 0.4063 0.4255 0.066 Uiso 1 1 calc R U . . .
C20 C -0.12495(18) 0.40014(13) 0.35879(15) 0.0734(7) Uani 1 1 d . U . . .
C21 C -0.16269(19) 0.42635(17) 0.30347(14) 0.0813(8) Uani 1 1 d . U . . .
H21 H -0.2284 0.4106 0.2833 0.098 Uiso 1 1 calc R U . . .
C22 C -0.10654(19) 0.47496(18) 0.27720(11) 0.0738(7) Uani 1 1 d . U . . .
C23 C -0.00726(17) 0.49617(14) 0.30752(9) 0.0573(5) Uani 1 1 d . U . . .
H23 H 0.0325 0.5281 0.2906 0.069 Uiso 1 1 calc R U . . .
C24 C -0.1470(3) 0.5059(3) 0.21765(14) 0.1182(15) Uani 1 1 d . U . . .
H24A H -0.2113 0.4815 0.1999 0.177 Uiso 1 1 calc R U . . .
H24B H -0.0958 0.4979 0.1953 0.177 Uiso 1 1 calc R U . . .
H24C H -0.1596 0.5580 0.2201 0.177 Uiso 1 1 calc R U . . .
C25 C -0.1895(2) 0.34920(19) 0.3873(2) 0.1151(14) Uani 1 1 d . U . . .
H25A H -0.1471 0.3318 0.4229 0.173 Uiso 1 1 calc R U . . .
H25B H -0.2134 0.3078 0.3628 0.173 Uiso 1 1 calc R U . . .
H25C H -0.2490 0.3757 0.3944 0.173 Uiso 1 1 calc R U . . .
N26 N 0.40284(14) 0.48400(10) 0.34169(7) 0.0500(4) Uani 1 1 d . U . . .
N27 N 0.43640(13) 0.46750(10) 0.29280(7) 0.0513(4) Uani 1 1 d . U . . .
C28 C 0.51361(18) 0.41979(14) 0.30926(10) 0.0647(6) Uani 1 1 d . U . . .
H28 H 0.5511 0.3999 0.2842 0.078 Uiso 1 1 calc R U . . .
N29 N 0.53368(16) 0.40235(12) 0.36451(9) 0.0693(5) Uani 1 1 d . U . . .
C30 C 0.46280(18) 0.44361(14) 0.38195(9) 0.0607(5) Uani 1 1 d . U . . .
H30 H 0.4560 0.4440 0.4197 0.073 Uiso 1 1 calc R U . . .
C31 C 0.43855(12) 0.57404(9) 0.11019(7) 0.0382(3) Uani 1 1 d . U . . .
C32 C 0.41519(14) 0.59580(10) 0.05320(8) 0.0442(4) Uani 1 1 d . U . . .
H32 H 0.3969 0.5601 0.0248 0.053 Uiso 1 1 calc R U . . .
C33 C 0.41843(17) 0.66950(12) 0.03760(9) 0.0549(5) Uani 1 1 d . U . . .
H33 H 0.4022 0.6830 -0.0008 0.066 Uiso 1 1 calc R U . . .
C34 C 0.44577(19) 0.72233(12) 0.07932(11) 0.0619(5) Uani 1 1 d . U . . .
H34 H 0.4469 0.7719 0.0692 0.074 Uiso 1 1 calc R U . . .
C35 C 0.47151(18) 0.70253(12) 0.13603(10) 0.0585(5) Uani 1 1 d . U . . .
H35 H 0.4905 0.7390 0.1638 0.070 Uiso 1 1 calc R U . . .
C36 C 0.46969(14) 0.62890(10) 0.15262(8) 0.0448(4) Uani 1 1 d . U . . .
N37 N 0.49617(14) 0.60613(10) 0.21112(7) 0.0527(4) Uani 1 1 d . U . . .
C38 C 0.60299(18) 0.57597(16) 0.22738(10) 0.0675(6) Uani 1 1 d . U . . .
H38A H 0.6137 0.5417 0.1987 0.101 Uiso 1 1 calc R U . . .
H38B H 0.6122 0.5509 0.2634 0.101 Uiso 1 1 calc R U . . .
H38C H 0.6529 0.6156 0.2307 0.101 Uiso 1 1 calc R U . . .
C39 C 0.4804(3) 0.66194(16) 0.25290(11) 0.0777(7) Uani 1 1 d . U . . .
H39A H 0.5320 0.7003 0.2555 0.117 Uiso 1 1 calc R U . . .
H39B H 0.4873 0.6391 0.2896 0.117 Uiso 1 1 calc R U . . .
H39C H 0.4114 0.6829 0.2409 0.117 Uiso 1 1 calc R U . . .
C40 C 0.31032(13) 0.44578(9) 0.07281(7) 0.0379(3) Uani 1 1 d . U . . .
C41 C 0.33429(13) 0.41967(9) 0.02252(7) 0.0390(3) Uani 1 1 d . U . . .
H41 H 0.4036 0.4203 0.0189 0.047 Uiso 1 1 calc R U . . .
C42 C 0.25636(15) 0.39279(10) -0.02230(8) 0.0448(4) Uani 1 1 d . U . . .
C43 C 0.15338(15) 0.39160(11) -0.01548(9) 0.0522(4) Uani 1 1 d . U . . .
H43 H 0.1007 0.3732 -0.0449 0.063 Uiso 1 1 calc R U . . .
C44 C 0.12726(15) 0.41692(11) 0.03376(10) 0.0525(4) Uani 1 1 d . U . . .
C45 C 0.20669(14) 0.44391(11) 0.07792(9) 0.0465(4) Uani 1 1 d . U . . .
H45 H 0.1900 0.4609 0.1113 0.056 Uiso 1 1 calc R U . . .
C46 C 0.28154(19) 0.36480(14) -0.07656(10) 0.0620(5) Uani 1 1 d . U . . .
H46A H 0.2386 0.3225 -0.0900 0.093 Uiso 1 1 calc R U . . .
H46B H 0.3543 0.3510 -0.0693 0.093 Uiso 1 1 calc R U . . .
H46C H 0.2678 0.4030 -0.1050 0.093 Uiso 1 1 calc R U . . .
C47 C 0.01521(18) 0.41362(17) 0.04081(13) 0.0763(7) Uani 1 1 d . U . . .
H47A H -0.0322 0.4181 0.0041 0.114 Uiso 1 1 calc R U . . .
H47B H 0.0032 0.4535 0.0650 0.114 Uiso 1 1 calc R U . . .
H47C H 0.0036 0.3673 0.0579 0.114 Uiso 1 1 calc R U . . .
C48 C 0.52096(13) 0.42145(10) 0.13370(7) 0.0399(3) Uani 1 1 d . U . . .
C49 C 0.60210(13) 0.43738(11) 0.10653(8) 0.0426(4) Uani 1 1 d . U . . .
H49 H 0.6004 0.4809 0.0857 0.051 Uiso 1 1 calc R U . . .
C50 C 0.68563(14) 0.38839(12) 0.11040(9) 0.0506(4) Uani 1 1 d . U . . .
C51 C 0.68610(17) 0.32364(13) 0.14105(11) 0.0620(5) Uani 1 1 d . U . . .
H51 H 0.7416 0.2907 0.1434 0.074 Uiso 1 1 calc R U . . .
C52 C 0.60638(19) 0.30597(13) 0.16851(11) 0.0625(5) Uani 1 1 d . U . . .
C53 C 0.52416(16) 0.35582(11) 0.16423(9) 0.0520(4) Uani 1 1 d . U . . .
H53 H 0.4700 0.3451 0.1822 0.062 Uiso 1 1 calc R U . . .
C54 C 0.77571(16) 0.40609(16) 0.08265(11) 0.0662(6) Uani 1 1 d . U . . .
H54A H 0.8411 0.3986 0.1098 0.099 Uiso 1 1 calc R U . . .
H54B H 0.7707 0.4567 0.0702 0.099 Uiso 1 1 calc R U . . .
H54C H 0.7724 0.3742 0.0503 0.099 Uiso 1 1 calc R U . . .
C55 C 0.6071(3) 0.23464(18) 0.20112(18) 0.1040(11) Uani 1 1 d . U . . .
H55A H 0.5720 0.1969 0.1758 0.156 Uiso 1 1 calc R U . . .
H55B H 0.5715 0.2418 0.2315 0.156 Uiso 1 1 calc R U . . .
H55C H 0.6783 0.2199 0.2168 0.156 Uiso 1 1 calc R U . . .
N56 N 0.24726(13) 0.56965(9) 0.21803(7) 0.0484(4) Uani 1 1 d . U . . .
N57 N 0.21857(13) 0.58915(9) 0.26736(7) 0.0504(4) Uani 1 1 d . U . . .
C58 C 0.1439(2) 0.63891(13) 0.25137(11) 0.0663(6) Uani 1 1 d . U . . .
H58 H 0.1106 0.6620 0.2770 0.080 Uiso 1 1 calc R U . . .
N59 N 0.11982(17) 0.65342(12) 0.19542(10) 0.0704(5) Uani 1 1 d . U . . .
C60 C 0.18646(19) 0.60952(13) 0.17730(10) 0.0615(5) Uani 1 1 d . U . . .
H60 H 0.1903 0.6069 0.1392 0.074 Uiso 1 1 calc R U . . .
C1C C 0.3272(4) 0.8813(2) 0.2524(2) 0.1315(16) Uani 1 1 d . U . . .
H1C1 H 0.2876 0.9176 0.2686 0.158 Uiso 1 1 calc R U . . .
H1C2 H 0.3493 0.9045 0.2207 0.158 Uiso 1 1 calc R U . . .
Cl1 Cl 0.24630(11) 0.80888(6) 0.22683(6) 0.1309(4) Uani 1 1 d . U . . .
Cl2 Cl 0.43672(12) 0.85766(7) 0.30334(6) 0.1420(4) Uani 1 1 d . U . . .
O1W O 0.5610(2) 0.23630(15) 0.3695(2) 0.1499(15) Uani 1 1 d D U . . .
H1W1 H 0.501(2) 0.221(3) 0.366(3) 0.225 Uiso 1 1 d D U . . .
H1W2 H 0.559(5) 0.2815(6) 0.367(3) 0.225 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Cl Cl 0.3639 0.7018 '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'
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
N26 Cu1 N57 110.67(6) . . ?
N26 Cu1 P1 123.06(5) . . ?
N57 Cu1 P1 121.85(5) . . ?
N26 Cu1 N7 108.93(7) . . ?
N57 Cu1 N7 104.99(7) . . ?
P1 Cu1 N7 78.47(4) . . ?
N27 Cu2 N56 111.02(6) . . ?
N27 Cu2 P2 129.32(5) . . ?
N56 Cu2 P2 119.24(5) . . ?
N27 Cu2 N37 99.49(7) . . ?
N56 Cu2 N37 98.28(7) . . ?
P2 Cu2 N37 80.10(4) . . ?
C18 P1 C1 102.66(8) . . ?
C18 P1 C10 104.28(8) . . ?
C1 P1 C10 107.77(8) . . ?
C18 P1 Cu1 118.87(6) . . ?
C1 P1 Cu1 104.25(6) . . ?
C10 P1 Cu1 117.61(6) . . ?
C40 P2 C48 102.06(8) . . ?
C40 P2 C31 103.91(8) . . ?
C48 P2 C31 108.32(8) . . ?
C40 P2 Cu2 122.69(6) . . ?
C48 P2 Cu2 117.55(6) . . ?
C31 P2 Cu2 100.96(5) . . ?
C2 C1 C6 119.12(16) . . ?
C2 C1 P1 121.75(13) . . ?
C6 C1 P1 118.30(13) . . ?
C3 C2 C1 120.96(18) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 119.11(18) . . ?
C5 C6 N7 122.35(17) . . ?
C1 C6 N7 118.53(16) . . ?
C6 N7 C8 114.16(19) . . ?
C6 N7 C9 111.70(18) . . ?
C8 N7 C9 110.3(2) . . ?
C6 N7 Cu1 105.09(11) . . ?
C8 N7 Cu1 107.30(15) . . ?
C9 N7 Cu1 107.81(15) . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.25(17) . . ?
C11 C10 P1 124.73(14) . . ?
C15 C10 P1 115.88(14) . . ?
C10 C11 C12 120.55(19) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C16 121.7(2) . . ?
C11 C12 C16 119.7(2) . . ?
C14 C13 C12 122.31(19) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 C17 122.0(2) . . ?
C15 C14 C17 119.9(2) . . ?
C14 C15 C10 121.20(19) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.83(19) . . ?
C23 C18 P1 114.96(16) . . ?
C19 C18 P1 125.20(16) . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 118.4(2) . . ?
C19 C20 C25 119.9(3) . . ?
C21 C20 C25 121.7(3) . . ?
C22 C21 C20 122.8(2) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 C24 123.8(3) . . ?
C23 C22 C24 118.5(3) . . ?
C18 C23 C22 121.2(2) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 N26 N27 104.73(16) . . ?
C30 N26 Cu1 130.23(14) . . ?
N27 N26 Cu1 123.26(12) . . ?
C28 N27 N26 104.86(17) . . ?
C28 N27 Cu2 130.59(15) . . ?
N26 N27 Cu2 124.50(12) . . ?
N27 C28 N29 114.7(2) . . ?
N27 C28 H28 122.6 . . ?
N29 C28 H28 122.6 . . ?
C30 N29 C28 100.80(18) . . ?
N26 C30 N29 114.88(19) . . ?
N26 C30 H30 122.6 . . ?
N29 C30 H30 122.6 . . ?
C32 C31 C36 118.32(16) . . ?
C32 C31 P2 122.99(13) . . ?
C36 C31 P2 117.74(13) . . ?
C33 C32 C31 121.63(18) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 119.4(2) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 120.5(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 121.12(19) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 119.03(18) . . ?
C35 C36 N37 122.75(17) . . ?
C31 C36 N37 118.20(17) . . ?
C36 N37 C38 111.86(17) . . ?
C36 N37 C39 115.68(19) . . ?
C38 N37 C39 110.24(19) . . ?
C36 N37 Cu2 104.08(11) . . ?
C38 N37 Cu2 108.58(15) . . ?
C39 N37 Cu2 105.83(15) . . ?
N37 C38 H38A 109.5 . . ?
N37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N37 C39 H39A 109.5 . . ?
N37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 118.89(16) . . ?
C45 C40 P2 117.39(14) . . ?
C41 C40 P2 123.71(12) . . ?
C42 C41 C40 121.23(16) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 118.17(17) . . ?
C41 C42 C46 121.51(17) . . ?
C43 C42 C46 120.31(18) . . ?
C44 C43 C42 121.93(18) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 118.78(17) . . ?
C43 C44 C47 121.1(2) . . ?
C45 C44 C47 120.1(2) . . ?
C40 C45 C44 120.99(18) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C48 C49 119.18(17) . . ?
C53 C48 P2 115.91(13) . . ?
C49 C48 P2 124.90(14) . . ?
C50 C49 C48 120.34(18) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C51 C50 C49 118.87(18) . . ?
C51 C50 C54 120.25(19) . . ?
C49 C50 C54 120.9(2) . . ?
C50 C51 C52 122.25(19) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 H51 118.9 . . ?
C53 C52 C51 117.8(2) . . ?
C53 C52 C55 120.5(2) . . ?
C51 C52 C55 121.7(2) . . ?
C52 C53 C48 121.53(19) . . ?
C52 C53 H53 119.2 . . ?
C48 C53 H53 119.2 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C60 N56 N57 105.25(16) . . ?
C60 N56 Cu2 130.30(14) . . ?
N57 N56 Cu2 123.65(12) . . ?
C58 N57 N56 104.71(17) . . ?
C58 N57 Cu1 131.51(15) . . ?
N56 N57 Cu1 123.09(12) . . ?
N57 C58 N59 114.6(2) . . ?
N57 C58 H58 122.7 . . ?
N59 C58 H58 122.7 . . ?
C60 N59 C58 101.02(18) . . ?
N59 C60 N56 114.4(2) . . ?
N59 C60 H60 122.8 . . ?
N56 C60 H60 122.8 . . ?
Cl1 C1C Cl2 114.5(2) . . ?
Cl1 C1C H1C1 108.6 . . ?
Cl2 C1C H1C1 108.6 . . ?
Cl1 C1C H1C2 108.6 . . ?
Cl2 C1C H1C2 108.6 . . ?
H1C1 C1C H1C2 107.6 . . ?
H1W1 O1W H1W2 109(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N26 1.9793(17) . ?
Cu1 N57 1.9896(16) . ?
Cu1 P1 2.1903(5) . ?
Cu1 N7 2.5165(18) . ?
Cu2 N27 1.9810(17) . ?
Cu2 N56 1.9947(16) . ?
Cu2 P2 2.1887(5) . ?
Cu2 N37 2.4339(18) . ?
P1 C18 1.8215(19) . ?
P1 C1 1.8223(17) . ?
P1 C10 1.8226(18) . ?
P2 C40 1.8286(17) . ?
P2 C48 1.8300(17) . ?
P2 C31 1.8321(18) . ?
C1 C2 1.397(2) . ?
C1 C6 1.403(2) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(3) . ?
C5 H5 0.9300 . ?
C6 N7 1.439(2) . ?
N7 C8 1.472(3) . ?
N7 C9 1.472(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.386(3) . ?
C10 C15 1.397(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 C16 1.514(3) . ?
C13 C14 1.384(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.385(3) . ?
C14 C17 1.508(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.389(3) . ?
C18 C19 1.396(3) . ?
C19 C20 1.391(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(5) . ?
C20 C25 1.514(4) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(3) . ?
C22 C24 1.515(5) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N26 C30 1.319(3) . ?
N26 N27 1.377(2) . ?
N27 C28 1.319(3) . ?
C28 N29 1.331(3) . ?
C28 H28 0.9300 . ?
N29 C30 1.329(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(3) . ?
C31 C36 1.414(2) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9300 . ?
C36 N37 1.430(3) . ?
N37 C38 1.467(3) . ?
N37 C39 1.471(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C45 1.389(2) . ?
C40 C41 1.397(2) . ?
C41 C42 1.391(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.393(3) . ?
C42 C46 1.503(3) . ?
C43 C44 1.382(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.394(3) . ?
C44 C47 1.514(3) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C53 1.390(3) . ?
C48 C49 1.396(2) . ?
C49 C50 1.393(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.382(3) . ?
C50 C54 1.513(3) . ?
C51 C52 1.391(3) . ?
C51 H51 0.9300 . ?
C52 C53 1.389(3) . ?
C52 C55 1.508(4) . ?
C53 H53 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
N56 C60 1.325(3) . ?
N56 N57 1.368(2) . ?
N57 C58 1.319(3) . ?
C58 N59 1.335(3) . ?
C58 H58 0.9300 . ?
N59 C60 1.323(3) . ?
C60 H60 0.9300 . ?
C1C Cl1 1.708(4) . ?
C1C Cl2 1.713(5) . ?
C1C H1C1 0.9700 . ?
C1C H1C2 0.9700 . ?
O1W H1W1 0.815(10) . ?
O1W H1W2 0.820(10) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 N59 0.815(10) 2.26(5) 2.931(3) 140(7) 2_545
O1W H1W2 N29 0.820(10) 2.207(15) 3.022(3) 172(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
N26 Cu1 P1 C18 -114.81(9) . . . . ?
N57 Cu1 P1 C18 39.38(9) . . . . ?
N7 Cu1 P1 C18 139.98(8) . . . . ?
N26 Cu1 P1 C1 131.72(9) . . . . ?
N57 Cu1 P1 C1 -74.09(9) . . . . ?
N7 Cu1 P1 C1 26.52(7) . . . . ?
N26 Cu1 P1 C10 12.51(10) . . . . ?
N57 Cu1 P1 C10 166.69(9) . . . . ?
N7 Cu1 P1 C10 -92.70(8) . . . . ?
N27 Cu2 P2 C40 121.92(10) . . . . ?
N56 Cu2 P2 C40 -49.86(9) . . . . ?
N37 Cu2 P2 C40 -143.87(8) . . . . ?
N27 Cu2 P2 C48 -6.01(10) . . . . ?
N56 Cu2 P2 C48 -177.80(9) . . . . ?
N37 Cu2 P2 C48 88.20(8) . . . . ?
N27 Cu2 P2 C31 -123.55(9) . . . . ?
N56 Cu2 P2 C31 64.67(8) . . . . ?
N37 Cu2 P2 C31 -29.34(7) . . . . ?
C18 P1 C1 C2 24.10(17) . . . . ?
C10 P1 C1 C2 -85.62(16) . . . . ?
Cu1 P1 C1 C2 148.68(14) . . . . ?
C18 P1 C1 C6 -145.36(15) . . . . ?
C10 P1 C1 C6 104.92(15) . . . . ?
Cu1 P1 C1 C6 -20.78(15) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
P1 C1 C2 C3 -167.36(17) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C6 N7 -179.7(2) . . . . ?
C2 C1 C6 C5 -2.6(3) . . . . ?
P1 C1 C6 C5 167.17(17) . . . . ?
C2 C1 C6 N7 178.56(17) . . . . ?
P1 C1 C6 N7 -11.7(2) . . . . ?
C5 C6 N7 C8 -27.8(3) . . . . ?
C1 C6 N7 C8 151.0(2) . . . . ?
C5 C6 N7 C9 98.3(3) . . . . ?
C1 C6 N7 C9 -82.9(2) . . . . ?
C5 C6 N7 Cu1 -145.08(18) . . . . ?
C1 C6 N7 Cu1 33.7(2) . . . . ?
N26 Cu1 N7 C6 -156.95(12) . . . . ?
N57 Cu1 N7 C6 84.48(13) . . . . ?
P1 Cu1 N7 C6 -35.71(11) . . . . ?
N26 Cu1 N7 C8 81.17(18) . . . . ?
N57 Cu1 N7 C8 -37.39(18) . . . . ?
P1 Cu1 N7 C8 -157.59(18) . . . . ?
N26 Cu1 N7 C9 -37.68(15) . . . . ?
N57 Cu1 N7 C9 -156.25(14) . . . . ?
P1 Cu1 N7 C9 83.56(14) . . . . ?
C18 P1 C10 C11 -103.04(17) . . . . ?
C1 P1 C10 C11 5.57(18) . . . . ?
Cu1 P1 C10 C11 122.91(15) . . . . ?
C18 P1 C10 C15 81.21(15) . . . . ?
C1 P1 C10 C15 -170.18(14) . . . . ?
Cu1 P1 C10 C15 -52.84(15) . . . . ?
C15 C10 C11 C12 0.8(3) . . . . ?
P1 C10 C11 C12 -174.84(16) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C10 C11 C12 C16 178.5(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C16 C12 C13 C14 -179.0(3) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C12 C13 C14 C17 179.5(2) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C17 C14 C15 C10 -179.6(2) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
P1 C10 C15 C14 175.76(16) . . . . ?
C1 P1 C18 C23 86.71(16) . . . . ?
C10 P1 C18 C23 -160.96(15) . . . . ?
Cu1 P1 C18 C23 -27.62(17) . . . . ?
C1 P1 C18 C19 -92.13(17) . . . . ?
C10 P1 C18 C19 20.20(18) . . . . ?
Cu1 P1 C18 C19 153.55(14) . . . . ?
C23 C18 C19 C20 1.1(3) . . . . ?
P1 C18 C19 C20 179.87(16) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C18 C19 C20 C25 -179.3(2) . . . . ?
C19 C20 C21 C22 -1.2(4) . . . . ?
C25 C20 C21 C22 177.7(3) . . . . ?
C20 C21 C22 C23 1.8(4) . . . . ?
C20 C21 C22 C24 -178.3(3) . . . . ?
C19 C18 C23 C22 -0.4(3) . . . . ?
P1 C18 C23 C22 -179.29(18) . . . . ?
C21 C22 C23 C18 -1.0(4) . . . . ?
C24 C22 C23 C18 179.1(3) . . . . ?
N57 Cu1 N26 C30 179.3(2) . . . . ?
P1 Cu1 N26 C30 -24.0(2) . . . . ?
N7 Cu1 N26 C30 64.3(2) . . . . ?
N57 Cu1 N26 N27 -18.38(19) . . . . ?
P1 Cu1 N26 N27 138.34(14) . . . . ?
N7 Cu1 N26 N27 -133.32(16) . . . . ?
C30 N26 N27 C28 -0.8(3) . . . . ?
Cu1 N26 N27 C28 -166.92(17) . . . . ?
C30 N26 N27 Cu2 176.97(17) . . . . ?
Cu1 N26 N27 Cu2 10.8(2) . . . . ?
N56 Cu2 N27 C28 173.8(2) . . . . ?
P2 Cu2 N27 C28 1.5(3) . . . . ?
N37 Cu2 N27 C28 -83.4(2) . . . . ?
N56 Cu2 N27 N26 -3.3(2) . . . . ?
P2 Cu2 N27 N26 -175.63(13) . . . . ?
N37 Cu2 N27 N26 99.44(17) . . . . ?
N26 N27 C28 N29 0.8(3) . . . . ?
Cu2 N27 C28 N29 -176.79(18) . . . . ?
N27 C28 N29 C30 -0.4(3) . . . . ?
N27 N26 C30 N29 0.6(3) . . . . ?
Cu1 N26 C30 N29 165.39(18) . . . . ?
C28 N29 C30 N26 -0.1(3) . . . . ?
C40 P2 C31 C32 -18.23(16) . . . . ?
C48 P2 C31 C32 89.75(16) . . . . ?
Cu2 P2 C31 C32 -146.15(14) . . . . ?
C40 P2 C31 C36 150.40(13) . . . . ?
C48 P2 C31 C36 -101.62(14) . . . . ?
Cu2 P2 C31 C36 22.47(14) . . . . ?
C36 C31 C32 C33 -2.2(3) . . . . ?
P2 C31 C32 C33 166.38(16) . . . . ?
C31 C32 C33 C34 0.3(3) . . . . ?
C32 C33 C34 C35 1.1(3) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C31 -1.4(3) . . . . ?
C34 C35 C36 N37 179.9(2) . . . . ?
C32 C31 C36 C35 2.7(3) . . . . ?
P2 C31 C36 C35 -166.48(15) . . . . ?
C32 C31 C36 N37 -178.48(16) . . . . ?
P2 C31 C36 N37 12.3(2) . . . . ?
C35 C36 N37 C38 -101.3(2) . . . . ?
C31 C36 N37 C38 79.9(2) . . . . ?
C35 C36 N37 C39 26.0(3) . . . . ?
C31 C36 N37 C39 -152.8(2) . . . . ?
C35 C36 N37 Cu2 141.65(17) . . . . ?
C31 C36 N37 Cu2 -37.14(18) . . . . ?
N27 Cu2 N37 C36 168.39(12) . . . . ?
N56 Cu2 N37 C36 -78.55(12) . . . . ?
P2 Cu2 N37 C36 39.86(11) . . . . ?
N27 Cu2 N37 C38 49.10(14) . . . . ?
N56 Cu2 N37 C38 162.16(13) . . . . ?
P2 Cu2 N37 C38 -79.43(13) . . . . ?
N27 Cu2 N37 C39 -69.24(17) . . . . ?
N56 Cu2 N37 C39 43.82(17) . . . . ?
P2 Cu2 N37 C39 162.23(16) . . . . ?
C48 P2 C40 C45 142.59(15) . . . . ?
C31 P2 C40 C45 -104.83(15) . . . . ?
Cu2 P2 C40 C45 8.23(17) . . . . ?
C48 P2 C40 C41 -36.63(16) . . . . ?
C31 P2 C40 C41 75.95(16) . . . . ?
Cu2 P2 C40 C41 -170.99(12) . . . . ?
C45 C40 C41 C42 0.7(3) . . . . ?
P2 C40 C41 C42 179.87(14) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C40 C41 C42 C46 179.85(18) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
C46 C42 C43 C44 -179.9(2) . . . . ?
C42 C43 C44 C45 -0.5(3) . . . . ?
C42 C43 C44 C47 -178.7(2) . . . . ?
C41 C40 C45 C44 -0.3(3) . . . . ?
P2 C40 C45 C44 -179.60(15) . . . . ?
C43 C44 C45 C40 0.2(3) . . . . ?
C47 C44 C45 C40 178.5(2) . . . . ?
C40 P2 C48 C53 -87.27(15) . . . . ?
C31 P2 C48 C53 163.49(14) . . . . ?
Cu2 P2 C48 C53 49.99(16) . . . . ?
C40 P2 C48 C49 93.64(16) . . . . ?
C31 P2 C48 C49 -15.61(17) . . . . ?
Cu2 P2 C48 C49 -129.11(14) . . . . ?
C53 C48 C49 C50 -0.6(3) . . . . ?
P2 C48 C49 C50 178.52(14) . . . . ?
C48 C49 C50 C51 0.6(3) . . . . ?
C48 C49 C50 C54 -178.14(18) . . . . ?
C49 C50 C51 C52 -0.5(3) . . . . ?
C54 C50 C51 C52 178.3(2) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C50 C51 C52 C55 179.1(3) . . . . ?
C51 C52 C53 C48 -0.1(4) . . . . ?
C55 C52 C53 C48 -179.1(3) . . . . ?
C49 C48 C53 C52 0.3(3) . . . . ?
P2 C48 C53 C52 -178.86(18) . . . . ?
N27 Cu2 N56 C60 175.5(2) . . . . ?
P2 Cu2 N56 C60 -11.3(2) . . . . ?
N37 Cu2 N56 C60 72.0(2) . . . . ?
N27 Cu2 N56 N57 7.34(19) . . . . ?
P2 Cu2 N56 N57 -179.46(14) . . . . ?
N37 Cu2 N56 N57 -96.22(16) . . . . ?
C60 N56 N57 C58 -0.3(2) . . . . ?
Cu2 N56 N57 C58 170.44(17) . . . . ?
C60 N56 N57 Cu1 171.22(16) . . . . ?
Cu2 N56 N57 Cu1 -18.1(2) . . . . ?
N26 Cu1 N57 C58 -168.6(2) . . . . ?
P1 Cu1 N57 C58 34.4(3) . . . . ?
N7 Cu1 N57 C58 -51.2(2) . . . . ?
N26 Cu1 N57 N56 22.47(19) . . . . ?
P1 Cu1 N57 N56 -134.57(14) . . . . ?
N7 Cu1 N57 N56 139.86(16) . . . . ?
N56 N57 C58 N59 0.7(3) . . . . ?
Cu1 N57 C58 N59 -169.74(18) . . . . ?
N57 C58 N59 C60 -0.8(3) . . . . ?
C58 N59 C60 N56 0.6(3) . . . . ?
N57 N56 C60 N59 -0.3(3) . . . . ?
Cu2 N56 C60 N59 -170.10(18) . . . . ?
