#------------------------------------------------------------------------------
#$Date: 2023-03-05 03:55:30 +0200 (Sun, 05 Mar 2023) $
#$Revision: 281625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/85/1568584.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_1568584
loop_
_publ_author_name
'Viana, Maria S.'
'Gomes, Clara S. B.'
'Rosa, Vitor'
_publ_section_title
;
 Heteroleptic Copper Complexes as Catalysts for the CuAAC Reaction:
 Counter-Ion Influence in Catalyst Efficiency
;
_journal_issue                   2
_journal_name_full               Catalysts
_journal_page_first              386
_journal_paper_doi               10.3390/catal13020386
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C66 H58 Cu N2 P2, C H Cl3, N O3'
_chemical_formula_sum            'C67 H59 Cl3 Cu N3 O3 P2'
_chemical_formula_weight         1186.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.979(3)
_cell_length_b                   24.990(4)
_cell_length_c                   27.167(4)
_cell_measurement_reflns_used    9693
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.21
_cell_volume                     12206(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP and Mercury'
_computing_publication_material  'WinGX and enCIFer'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            216199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.772
_diffrn_reflns_theta_min         2.488
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         11645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0638
_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)+(0.0794P)²+14.3139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1818
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7888
_reflns_number_total             11645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file
Ligand-L3_and_complexes_1-BF4_1-OTf_1-NO3_2-NO3_and_3-NO3.cif
_cod_data_source_block           2-NO3
_cod_database_code               1568584
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.891
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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
C1 C 0.47410(19) 0.38182(14) 0.45881(13) 0.0476(8) Uani 1 1 d . . . . .
C2 C 0.5511(2) 0.39938(15) 0.46888(14) 0.0520(9) Uani 1 1 d . . . . .
C3 C 0.5888(2) 0.41773(18) 0.50966(17) 0.0659(11) Uani 1 1 d . . . . .
H3 H 0.564340 0.421834 0.540420 0.079 Uiso 1 1 calc R U . . .
C4 C 0.6646(2) 0.43018(19) 0.5044(2) 0.0742(13) Uani 1 1 d . . . . .
H4 H 0.690956 0.442670 0.532439 0.089 Uiso 1 1 calc R U . . .
C5 C 0.7019(2) 0.42533(18) 0.4616(2) 0.0727(12) Uani 1 1 d . . . . .
H5 H 0.753037 0.434753 0.460149 0.087 Uiso 1 1 calc R U . . .
C6 C 0.6657(2) 0.40635(17) 0.41865(18) 0.0630(11) Uani 1 1 d . . . . .
C7 C 0.6966(2) 0.39772(19) 0.3717(2) 0.0764(13) Uani 1 1 d . . . . .
H7 H 0.747911 0.404889 0.366412 0.092 Uiso 1 1 calc R U . . .
C8 C 0.6542(2) 0.3792(2) 0.33378(19) 0.0780(13) Uani 1 1 d . . . . .
H8 H 0.676658 0.374365 0.302437 0.094 Uiso 1 1 calc R U . . .
C9 C 0.5782(2) 0.36715(18) 0.33958(17) 0.0655(11) Uani 1 1 d . . . . .
H9 H 0.549702 0.354245 0.312629 0.079 Uiso 1 1 calc R U . . .
C10 C 0.54624(19) 0.37434(15) 0.38473(14) 0.0504(9) Uani 1 1 d . . . . .
C11 C 0.47228(19) 0.36348(14) 0.40614(13) 0.0465(8) Uani 1 1 d . . . . .
C12 C 0.5893(2) 0.39402(15) 0.42386(15) 0.0528(9) Uani 1 1 d . . . . .
C13 C 0.4081(2) 0.39534(15) 0.53320(13) 0.0506(9) Uani 1 1 d . . . . .
C14 C 0.3570(3) 0.43380(17) 0.54630(15) 0.0653(11) Uani 1 1 d . . . . .
H14 H 0.329420 0.452049 0.521629 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3457(3) 0.44592(19) 0.59580(16) 0.0761(13) Uani 1 1 d . . . . .
H15 H 0.310219 0.472393 0.604658 0.091 Uiso 1 1 calc R U . . .
C16 C 0.3859(3) 0.41964(18) 0.63261(15) 0.0693(12) Uani 1 1 d . . . . .
C17 C 0.4349(3) 0.38102(19) 0.61840(15) 0.0689(12) Uani 1 1 d . . . . .
H17 H 0.462135 0.362310 0.642940 0.083 Uiso 1 1 calc R U . . .
C18 C 0.4464(2) 0.36810(18) 0.56941(14) 0.0621(10) Uani 1 1 d . . . . .
H18 H 0.480499 0.340625 0.560767 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3725(3) 0.4320(2) 0.68695(16) 0.0860(15) Uani 1 1 d . . . . .
H19 H 0.412147 0.412679 0.705729 0.103 Uiso 1 1 calc R U . . .
C20 C 0.3810(5) 0.4890(3) 0.6987(2) 0.150(3) Uani 1 1 d . . . . .
H20A H 0.429069 0.501806 0.686363 0.225 Uiso 1 1 calc R U . . .
H20B H 0.378836 0.493962 0.734454 0.225 Uiso 1 1 calc R U . . .
H20C H 0.340820 0.509383 0.683114 0.225 Uiso 1 1 calc R U . . .
C21 C 0.2997(4) 0.4096(3) 0.7041(2) 0.118(2) Uani 1 1 d . . . . .
H21A H 0.296521 0.371722 0.695111 0.177 Uiso 1 1 calc R U . . .
H21B H 0.258842 0.429298 0.688524 0.177 Uiso 1 1 calc R U . . .
H21C H 0.296043 0.413238 0.739961 0.177 Uiso 1 1 calc R U . . .
C22 C 0.40582(19) 0.32225(16) 0.34144(13) 0.0498(9) Uani 1 1 d . . . . .
C23 C 0.4047(2) 0.35832(18) 0.30288(14) 0.0579(10) Uani 1 1 d . . . . .
H23 H 0.414146 0.395213 0.308512 0.069 Uiso 1 1 calc R U . . .
C24 C 0.3894(2) 0.3396(2) 0.25551(16) 0.0769(14) Uani 1 1 d . . . . .
H24 H 0.387524 0.364386 0.229009 0.092 Uiso 1 1 calc R U . . .
C25 C 0.3770(3) 0.2858(3) 0.24618(19) 0.0894(17) Uani 1 1 d . . . . .
C26 C 0.3798(3) 0.2514(3) 0.2847(2) 0.0925(16) Uani 1 1 d . . . . .
H26 H 0.372987 0.214213 0.278737 0.111 Uiso 1 1 calc R U . . .
C27 C 0.3924(3) 0.26866(19) 0.33270(17) 0.0723(12) Uani 1 1 d . . . . .
H27 H 0.391686 0.243849 0.359192 0.087 Uiso 1 1 calc R U . . .
C28 C 0.3605(4) 0.2680(4) 0.1936(2) 0.148(3) Uani 1 1 d . . . . .
H28 H 0.353225 0.229933 0.203709 0.177 Uiso 1 1 calc R U . . .
C29 C 0.4239(4) 0.2554(3) 0.1649(2) 0.125(2) Uani 1 1 d . . . . .
H29A H 0.455416 0.287165 0.161628 0.187 Uiso 1 1 calc R U . . .
H29B H 0.408118 0.243337 0.132219 0.187 Uiso 1 1 calc R U . . .
H29C H 0.452147 0.226768 0.181094 0.187 Uiso 1 1 calc R U . . .
C30 C 0.2896(4) 0.2729(4) 0.1787(3) 0.185(5) Uani 1 1 d . . . . .
H30A H 0.284970 0.259873 0.144850 0.278 Uiso 1 1 calc R U . . .
H30B H 0.274829 0.310618 0.180150 0.278 Uiso 1 1 calc R U . . .
H30C H 0.257367 0.251791 0.200356 0.278 Uiso 1 1 calc R U . . .
C31 C 0.3609(2) 0.22401(15) 0.50230(13) 0.0499(8) Uani 1 1 d . . . . .
C32 C 0.4330(2) 0.22975(19) 0.48566(16) 0.0672(11) Uani 1 1 d . . . . .
H32 H 0.444551 0.256644 0.462167 0.081 Uiso 1 1 calc R U . . .
C33 C 0.4885(2) 0.1962(2) 0.5032(2) 0.0828(14) Uani 1 1 d . . . . .
H33 H 0.537859 0.199995 0.491195 0.099 Uiso 1 1 calc R U . . .
C34 C 0.4733(3) 0.1584(2) 0.53722(18) 0.0782(13) Uani 1 1 d . . . . .
H34 H 0.512045 0.136021 0.549198 0.094 Uiso 1 1 calc R U . . .
C35 C 0.4025(3) 0.15211(19) 0.55444(17) 0.0759(13) Uani 1 1 d . . . . .
H35 H 0.391972 0.125283 0.578224 0.091 Uiso 1 1 calc R U . . .
C36 C 0.3463(2) 0.18457(19) 0.53742(17) 0.0706(12) Uani 1 1 d . . . . .
H36 H 0.297235 0.180119 0.549651 0.085 Uiso 1 1 calc R U . . .
C37 C 0.2360(2) 0.22397(16) 0.43667(14) 0.0553(9) Uani 1 1 d . . . . .
C38 C 0.2641(3) 0.1770(2) 0.41765(18) 0.0780(13) Uani 1 1 d . . . . .
H38 H 0.312002 0.164993 0.427487 0.094 Uiso 1 1 calc R U . . .
C39 C 0.2231(4) 0.1469(2) 0.3842(2) 0.1019(18) Uani 1 1 d . . . . .
H39 H 0.243133 0.114762 0.371188 0.122 Uiso 1 1 calc R U . . .
C40 C 0.1544(4) 0.1635(3) 0.3701(2) 0.106(2) Uani 1 1 d . . . . .
H40 H 0.126531 0.142631 0.347448 0.128 Uiso 1 1 calc R U . . .
C41 C 0.1253(3) 0.2094(3) 0.3882(2) 0.1000(19) Uani 1 1 d . . . . .
H41 H 0.077105 0.220584 0.378122 0.120 Uiso 1 1 calc R U . . .
C42 C 0.1655(2) 0.24031(19) 0.42124(18) 0.0735(12) Uani 1 1 d . . . . .
H42 H 0.144896 0.272722 0.433438 0.088 Uiso 1 1 calc R U . . .
C43 C 0.2261(2) 0.27571(16) 0.53045(15) 0.0568(10) Uani 1 1 d . . . . .
C44 C 0.1698(2) 0.24013(18) 0.54226(18) 0.0684(12) Uani 1 1 d . . . . .
H44 H 0.161539 0.209580 0.522181 0.082 Uiso 1 1 calc R U . . .
C45 C 0.1258(3) 0.2488(2) 0.5830(2) 0.0876(16) Uani 1 1 d . . . . .
H45 H 0.087419 0.224057 0.590806 0.105 Uiso 1 1 calc R U . . .
C46 C 0.1366(3) 0.2925(3) 0.6121(2) 0.0919(17) Uani 1 1 d . . . . .
H46 H 0.105753 0.298019 0.640049 0.110 Uiso 1 1 calc R U . . .
C47 C 0.1918(3) 0.3285(2) 0.60141(19) 0.0898(15) Uani 1 1 d . . . . .
H47 H 0.199343 0.359006 0.621612 0.108 Uiso 1 1 calc R U . . .
C48 C 0.2368(3) 0.3195(2) 0.56032(17) 0.0729(12) Uani 1 1 d . . . . .
H48 H 0.275549 0.344102 0.552862 0.088 Uiso 1 1 calc R U . . .
C49 C 0.2985(2) 0.45274(16) 0.36819(14) 0.0553(9) Uani 1 1 d . . . . .
C50 C 0.2805(3) 0.46400(19) 0.31949(16) 0.0715(12) Uani 1 1 d . . . . .
H50 H 0.237322 0.448584 0.305152 0.086 Uiso 1 1 calc R U . . .
C51 C 0.3253(3) 0.4976(2) 0.29184(19) 0.0890(16) Uani 1 1 d . . . . .
H51 H 0.312905 0.505143 0.258555 0.107 Uiso 1 1 calc R U . . .
C52 C 0.3874(3) 0.5201(2) 0.3125(2) 0.0924(16) Uani 1 1 d . . . . .
H52 H 0.417905 0.543074 0.293401 0.111 Uiso 1 1 calc R U . . .
C53 C 0.4059(3) 0.50963(19) 0.3605(2) 0.0819(14) Uani 1 1 d . . . . .
H53 H 0.448819 0.525462 0.374881 0.098 Uiso 1 1 calc R U . . .
C54 C 0.3612(2) 0.47570(16) 0.38774(16) 0.0608(10) Uani 1 1 d . . . . .
H54 H 0.374295 0.468065 0.420889 0.073 Uiso 1 1 calc R U . . .
C55 C 0.19117(19) 0.44571(16) 0.44613(14) 0.0529(9) Uani 1 1 d . . . . .
C56 C 0.1746(2) 0.49820(18) 0.43734(17) 0.0691(11) Uani 1 1 d . . . . .
H56 H 0.193292 0.515116 0.408587 0.083 Uiso 1 1 calc R U . . .
C57 C 0.1306(3) 0.5272(2) 0.4700(2) 0.0869(15) Uani 1 1 d . . . . .
H57 H 0.119586 0.563700 0.463357 0.104 Uiso 1 1 calc R U . . .
C58 C 0.1034(3) 0.5036(3) 0.5110(2) 0.0875(16) Uani 1 1 d . . . . .
H58 H 0.073047 0.523491 0.533082 0.105 Uiso 1 1 calc R U . . .
C59 C 0.1195(3) 0.4517(3) 0.5207(2) 0.0978(17) Uani 1 1 d . . . . .
H59 H 0.100328 0.435132 0.549552 0.117 Uiso 1 1 calc R U . . .
C60 C 0.1636(3) 0.4227(2) 0.48872(18) 0.0794(14) Uani 1 1 d . . . . .
H60 H 0.175276 0.386512 0.496077 0.095 Uiso 1 1 calc R U . . .
C61 C 0.1803(2) 0.37625(17) 0.36232(14) 0.0552(9) Uani 1 1 d . . . . .
C62 C 0.1088(2) 0.3967(2) 0.35629(17) 0.0735(12) Uani 1 1 d . . . . .
H62 H 0.092488 0.425733 0.376131 0.088 Uiso 1 1 calc R U . . .
C63 C 0.0618(3) 0.3750(3) 0.3216(2) 0.0916(16) Uani 1 1 d . . . . .
H63 H 0.013461 0.389495 0.317221 0.110 Uiso 1 1 calc R U . . .
C64 C 0.0843(3) 0.3329(3) 0.29372(19) 0.0909(17) Uani 1 1 d . . . . .
H64 H 0.051223 0.317814 0.270228 0.109 Uiso 1 1 calc R U . . .
C65 C 0.1544(3) 0.3118(2) 0.29913(18) 0.0858(15) Uani 1 1 d . . . . .
H65 H 0.169969 0.282645 0.279219 0.103 Uiso 1 1 calc R U . . .
C66 C 0.2026(2) 0.33352(19) 0.33395(16) 0.0678(11) Uani 1 1 d . . . . .
H66 H 0.250884 0.318811 0.338139 0.081 Uiso 1 1 calc R U . . .
C67 C 1.0159(4) 0.5900(3) 0.3388(2) 0.1081(19) Uani 1 1 d . . . . .
H67 H 0.982020 0.559100 0.345513 0.130 Uiso 1 1 calc R U . . .
N1 N 0.41268(16) 0.38028(12) 0.48259(10) 0.0469(7) Uani 1 1 d . . . . .
N2 N 0.41356(15) 0.33984(12) 0.39100(10) 0.0453(7) Uani 1 1 d . . . . .
N3 N 0.8897(4) 0.4749(3) 0.3493(2) 0.1151(18) Uani 1 1 d . . . . .
O1 O 0.8677(3) 0.4304(3) 0.3425(3) 0.170(2) Uani 1 1 d . . . . .
O2 O 0.9518(4) 0.4758(3) 0.3680(3) 0.187(3) Uani 1 1 d . . . . .
O3 O 0.8584(4) 0.5155(3) 0.3455(3) 0.227(4) Uani 1 1 d . . . . .
P1 P 0.28818(5) 0.26740(4) 0.47792(4) 0.0494(2) Uani 1 1 d . . . . .
P2 P 0.24712(5) 0.40418(4) 0.40552(4) 0.0490(2) Uani 1 1 d . . . . .
Cu1 Cu 0.32534(2) 0.34436(2) 0.44175(2) 0.04687(15) Uani 1 1 d . . . . .
Cl1 Cl 1.10326(16) 0.56575(15) 0.32402(8) 0.2016(13) Uani 1 1 d . . . . .
Cl2 Cl 1.02306(11) 0.62874(8) 0.39176(7) 0.1256(6) Uani 1 1 d . . . . .
Cl3 Cl 0.97991(16) 0.62710(11) 0.28984(8) 0.1652(9) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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'
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 C1 C2 136.4(3) . . ?
N1 C1 C11 116.9(3) . . ?
C2 C1 C11 106.7(3) . . ?
C3 C2 C12 119.4(4) . . ?
C3 C2 C1 135.1(4) . . ?
C12 C2 C1 105.5(3) . . ?
C2 C3 C4 118.0(4) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 123.4(4) . . ?
C5 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C12 116.1(4) . . ?
C7 C6 C5 128.0(4) . . ?
C12 C6 C5 115.9(4) . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 122.1(5) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C12 119.6(3) . . ?
C9 C10 C11 135.1(4) . . ?
C12 C10 C11 105.2(3) . . ?
N2 C11 C10 134.6(3) . . ?
N2 C11 C1 117.7(3) . . ?
C10 C11 C1 107.4(3) . . ?
C10 C12 C2 115.0(3) . . ?
C10 C12 C6 122.4(4) . . ?
C2 C12 C6 122.6(4) . . ?
C14 C13 C18 119.6(4) . . ?
C14 C13 N1 118.2(3) . . ?
C18 C13 N1 121.8(3) . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.9(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 117.7(4) . . ?
C17 C16 C19 121.3(4) . . ?
C15 C16 C19 121.0(4) . . ?
C16 C17 C18 122.3(4) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 119.7(4) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C21 112.6(6) . . ?
C20 C19 C16 112.9(5) . . ?
C21 C19 C16 111.3(5) . . ?
C20 C19 H19 106.5 . . ?
C21 C19 H19 106.5 . . ?
C16 C19 H19 106.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.0(4) . . ?
C27 C22 N2 118.6(4) . . ?
C23 C22 N2 121.1(4) . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 121.6(5) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 117.9(4) . . ?
C26 C25 C28 123.1(7) . . ?
C24 C25 C28 119.0(7) . . ?
C25 C26 C27 122.1(5) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C22 C27 C26 119.4(5) . . ?
C22 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C30 C28 C29 128.3(6) . . ?
C30 C28 C25 116.0(5) . . ?
C29 C28 C25 115.1(5) . . ?
C30 C28 H28 92.5 . . ?
C29 C28 H28 92.5 . . ?
C25 C28 H28 92.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.2(4) . . ?
C32 C31 P1 119.5(3) . . ?
C36 C31 P1 122.3(3) . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C38 C37 C42 118.0(4) . . ?
C38 C37 P1 123.3(3) . . ?
C42 C37 P1 118.6(3) . . ?
C37 C38 C39 120.7(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 120.2(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 120.5(6) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.3(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 120.3(5) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C48 C43 C44 118.5(4) . . ?
C48 C43 P1 117.8(3) . . ?
C44 C43 P1 123.8(4) . . ?
C45 C44 C43 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C46 C45 C44 120.7(5) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 120.4(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C46 C47 C48 119.0(5) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C43 C48 C47 121.1(5) . . ?
C43 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C54 C49 C50 118.4(4) . . ?
C54 C49 P2 118.5(3) . . ?
C50 C49 P2 122.9(3) . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 120.0(5) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C53 120.7(5) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 118.9(5) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C49 C54 C53 121.8(4) . . ?
C49 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C56 C55 C60 117.8(4) . . ?
C56 C55 P2 124.3(3) . . ?
C60 C55 P2 117.9(3) . . ?
C55 C56 C57 120.9(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C58 C57 C56 120.2(5) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.0(5) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C60 120.1(5) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 121.0(5) . . ?
C59 C60 H60 119.5 . . ?
C55 C60 H60 119.5 . . ?
C66 C61 C62 119.2(4) . . ?
C66 C61 P2 117.8(3) . . ?
C62 C61 P2 123.0(4) . . ?
C63 C62 C61 120.1(5) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 120.3(5) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 120.6(5) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 119.6(5) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 120.1(4) . . ?
C61 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
Cl1 C67 Cl2 108.6(4) . . ?
Cl1 C67 Cl3 110.2(3) . . ?
Cl2 C67 Cl3 111.3(4) . . ?
Cl1 C67 H67 108.9 . . ?
Cl2 C67 H67 108.9 . . ?
Cl3 C67 H67 108.9 . . ?
C1 N1 C13 121.9(3) . . ?
C1 N1 Cu1 112.8(2) . . ?
C13 N1 Cu1 124.9(2) . . ?
C11 N2 C22 121.9(3) . . ?
C11 N2 Cu1 112.8(2) . . ?
C22 N2 Cu1 124.2(2) . . ?
O3 N3 O1 129.5(8) . . ?
O3 N3 O2 117.5(8) . . ?
O1 N3 O2 112.5(8) . . ?
C37 P1 C31 103.81(18) . . ?
C37 P1 C43 103.53(19) . . ?
C31 P1 C43 102.84(17) . . ?
C37 P1 Cu1 113.08(12) . . ?
C31 P1 Cu1 116.87(12) . . ?
C43 P1 Cu1 115.10(14) . . ?
C55 P2 C61 104.19(18) . . ?
C55 P2 C49 103.71(18) . . ?
C61 P2 C49 103.31(18) . . ?
C55 P2 Cu1 117.02(13) . . ?
C61 P2 Cu1 115.79(14) . . ?
C49 P2 Cu1 111.27(12) . . ?
N2 Cu1 N1 78.90(11) . . ?
N2 Cu1 P1 117.51(8) . . ?
N1 Cu1 P1 110.57(8) . . ?
N2 Cu1 P2 102.57(8) . . ?
N1 Cu1 P2 113.92(9) . . ?
P1 Cu1 P2 124.34(4) . . ?
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
C1 N1 1.280(4) . ?
C1 C2 1.478(5) . ?
C1 C11 1.503(5) . ?
C2 C3 1.377(5) . ?
C2 C12 1.409(5) . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.348(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(7) . ?
C6 C12 1.415(5) . ?
C7 C8 1.363(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(5) . ?
C9 H9 0.9500 . ?
C10 C12 1.404(5) . ?
C10 C11 1.476(5) . ?
C11 N2 1.278(4) . ?
C13 C14 1.376(6) . ?
C13 C18 1.381(5) . ?
C13 N1 1.428(5) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.362(6) . ?
C16 C19 1.527(6) . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.469(8) . ?
C19 C21 1.499(8) . ?
C19 H19 1.0000 . ?
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 C27 1.381(6) . ?
C22 C23 1.382(5) . ?
C22 N2 1.423(4) . ?
C23 C24 1.396(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.355(8) . ?
C25 C28 1.525(7) . ?
C26 C27 1.393(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C30 1.343(8) . ?
C28 C29 1.416(8) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.380(5) . ?
C31 C36 1.396(5) . ?
C31 P1 1.823(4) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.350(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.379(6) . ?
C37 C42 1.397(6) . ?
C37 P1 1.820(4) . ?
C38 C39 1.390(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.357(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.354(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.377(6) . ?
C43 C44 1.385(6) . ?
C43 P1 1.824(4) . ?
C44 C45 1.377(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.363(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.397(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.372(6) . ?
C49 C50 1.391(6) . ?
C49 P2 1.832(4) . ?
C50 C51 1.385(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.366(6) . ?
C55 C60 1.383(6) . ?
C55 P2 1.818(4) . ?
C56 C57 1.391(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.353(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.356(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.382(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.376(6) . ?
C61 C62 1.393(5) . ?
C61 P2 1.819(4) . ?
C62 C63 1.377(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.359(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.374(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 Cl1 1.731(7) . ?
C67 Cl2 1.739(6) . ?
C67 Cl3 1.745(7) . ?
C67 H67 1.0000 . ?
N1 Cu1 2.122(3) . ?
N2 Cu1 2.104(3) . ?
N3 O3 1.165(8) . ?
N3 O1 1.195(8) . ?
N3 O2 1.226(7) . ?
P1 Cu1 2.2606(11) . ?
P2 Cu1 2.2763(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
_geom_hbond_publ_flag
C67 H67 O3 1.00 2.48 3.394(11) 152.4 . yes
C67 H67 O2 1.00 2.24 3.179(10) 156.4 . yes
C67 H67 O3 1.00 2.48 3.394(11) 152.4 . yes
C67 H67 O2 1.00 2.24 3.179(10) 156.4 . yes
C67 H67 N3 1.00 2.68 3.674(10) 171.7 . yes
C67 H67 N3 1.00 2.68 3.674(10) 171.7 . yes
C67 H67 O2 1.00 2.24 3.179(10) 156.4 . yes
C67 H67 O3 1.00 2.48 3.394(11) 152.4 . yes
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 C1 C2 C3 5.8(8) . . . . ?
C11 C1 C2 C3 -176.6(4) . . . . ?
N1 C1 C2 C12 -174.6(4) . . . . ?
C11 C1 C2 C12 3.0(4) . . . . ?
C12 C2 C3 C4 -0.2(6) . . . . ?
C1 C2 C3 C4 179.2(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C7 -178.3(5) . . . . ?
C4 C5 C6 C12 0.9(6) . . . . ?
C12 C6 C7 C8 0.9(7) . . . . ?
C5 C6 C7 C8 -179.9(5) . . . . ?
C6 C7 C8 C9 -0.9(8) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C12 0.7(6) . . . . ?
C8 C9 C10 C11 -175.3(4) . . . . ?
C9 C10 C11 N2 6.3(8) . . . . ?
C12 C10 C11 N2 -170.1(4) . . . . ?
C9 C10 C11 C1 -179.6(4) . . . . ?
C12 C10 C11 C1 4.0(4) . . . . ?
N1 C1 C11 N2 -10.9(5) . . . . ?
C2 C1 C11 N2 170.9(3) . . . . ?
N1 C1 C11 C10 173.8(3) . . . . ?
C2 C1 C11 C10 -4.4(4) . . . . ?
C9 C10 C12 C2 -179.4(4) . . . . ?
C11 C10 C12 C2 -2.3(4) . . . . ?
C9 C10 C12 C6 -0.8(6) . . . . ?
C11 C10 C12 C6 176.3(3) . . . . ?
C3 C2 C12 C10 179.2(4) . . . . ?
C1 C2 C12 C10 -0.5(4) . . . . ?
C3 C2 C12 C6 0.6(6) . . . . ?
C1 C2 C12 C6 -179.1(3) . . . . ?
C7 C6 C12 C10 0.0(6) . . . . ?
C5 C6 C12 C10 -179.4(4) . . . . ?
C7 C6 C12 C2 178.5(4) . . . . ?
C5 C6 C12 C2 -0.9(6) . . . . ?
C18 C13 C14 C15 1.7(7) . . . . ?
N1 C13 C14 C15 173.8(4) . . . . ?
C13 C14 C15 C16 0.3(7) . . . . ?
C14 C15 C16 C17 -1.6(7) . . . . ?
C14 C15 C16 C19 -178.7(5) . . . . ?
C15 C16 C17 C18 1.1(7) . . . . ?
C19 C16 C17 C18 178.1(5) . . . . ?
C14 C13 C18 C17 -2.2(6) . . . . ?
N1 C13 C18 C17 -174.1(4) . . . . ?
C16 C17 C18 C13 0.8(7) . . . . ?
C17 C16 C19 C20 127.6(6) . . . . ?
C15 C16 C19 C20 -55.5(8) . . . . ?
C17 C16 C19 C21 -104.6(6) . . . . ?
C15 C16 C19 C21 72.4(7) . . . . ?
C27 C22 C23 C24 0.3(6) . . . . ?
N2 C22 C23 C24 -173.5(3) . . . . ?
C22 C23 C24 C25 -1.4(6) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C23 C24 C25 C28 180.0(4) . . . . ?
C24 C25 C26 C27 2.0(8) . . . . ?
C28 C25 C26 C27 -177.7(5) . . . . ?
C23 C22 C27 C26 1.8(6) . . . . ?
N2 C22 C27 C26 175.8(4) . . . . ?
C25 C26 C27 C22 -3.0(8) . . . . ?
C26 C25 C28 C30 96.5(11) . . . . ?
C24 C25 C28 C30 -83.3(10) . . . . ?
C26 C25 C28 C29 -91.5(9) . . . . ?
C24 C25 C28 C29 88.7(9) . . . . ?
C36 C31 C32 C33 1.0(7) . . . . ?
P1 C31 C32 C33 -178.7(4) . . . . ?
C31 C32 C33 C34 -1.1(8) . . . . ?
C32 C33 C34 C35 0.8(8) . . . . ?
C33 C34 C35 C36 -0.4(8) . . . . ?
C34 C35 C36 C31 0.3(8) . . . . ?
C32 C31 C36 C35 -0.6(7) . . . . ?
P1 C31 C36 C35 179.1(4) . . . . ?
C42 C37 C38 C39 -0.1(7) . . . . ?
P1 C37 C38 C39 -176.5(4) . . . . ?
C37 C38 C39 C40 -0.4(9) . . . . ?
C38 C39 C40 C41 0.4(10) . . . . ?
C39 C40 C41 C42 0.2(10) . . . . ?
C40 C41 C42 C37 -0.7(8) . . . . ?
C38 C37 C42 C41 0.7(7) . . . . ?
P1 C37 C42 C41 177.2(4) . . . . ?
C48 C43 C44 C45 0.2(6) . . . . ?
P1 C43 C44 C45 179.1(4) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44 C45 C46 C47 -0.2(8) . . . . ?
C45 C46 C47 C48 -0.3(8) . . . . ?
C44 C43 C48 C47 -0.6(7) . . . . ?
P1 C43 C48 C47 -179.6(4) . . . . ?
C46 C47 C48 C43 0.6(8) . . . . ?
C54 C49 C50 C51 0.0(7) . . . . ?
P2 C49 C50 C51 -174.4(4) . . . . ?
C49 C50 C51 C52 -0.2(8) . . . . ?
C50 C51 C52 C53 0.0(9) . . . . ?
C51 C52 C53 C54 0.5(8) . . . . ?
C50 C49 C54 C53 0.5(6) . . . . ?
P2 C49 C54 C53 175.2(4) . . . . ?
C52 C53 C54 C49 -0.8(7) . . . . ?
C60 C55 C56 C57 -0.8(7) . . . . ?
P2 C55 C56 C57 179.2(4) . . . . ?
C55 C56 C57 C58 -0.1(8) . . . . ?
C56 C57 C58 C59 0.5(8) . . . . ?
C57 C58 C59 C60 0.1(9) . . . . ?
C58 C59 C60 C55 -1.0(9) . . . . ?
C56 C55 C60 C59 1.4(7) . . . . ?
P2 C55 C60 C59 -178.7(4) . . . . ?
C66 C61 C62 C63 -1.3(7) . . . . ?
P2 C61 C62 C63 177.6(4) . . . . ?
C61 C62 C63 C64 1.2(8) . . . . ?
C62 C63 C64 C65 -0.9(9) . . . . ?
C63 C64 C65 C66 0.7(8) . . . . ?
C62 C61 C66 C65 1.1(7) . . . . ?
P2 C61 C66 C65 -177.8(4) . . . . ?
C64 C65 C66 C61 -0.8(8) . . . . ?
C2 C1 N1 C13 -4.3(7) . . . . ?
C11 C1 N1 C13 178.3(3) . . . . ?
C2 C1 N1 Cu1 -177.0(4) . . . . ?
C11 C1 N1 Cu1 5.6(4) . . . . ?
C14 C13 N1 C1 125.6(4) . . . . ?
C18 C13 N1 C1 -62.4(5) . . . . ?
C14 C13 N1 Cu1 -62.6(4) . . . . ?
C18 C13 N1 Cu1 109.4(4) . . . . ?
C10 C11 N2 C22 -8.0(6) . . . . ?
C1 C11 N2 C22 178.4(3) . . . . ?
C10 C11 N2 Cu1 -176.4(3) . . . . ?
C1 C11 N2 Cu1 10.0(4) . . . . ?
C27 C22 N2 C11 122.0(4) . . . . ?
C23 C22 N2 C11 -64.0(5) . . . . ?
C27 C22 N2 Cu1 -70.9(4) . . . . ?
C23 C22 N2 Cu1 103.0(4) . . . . ?
C38 C37 P1 C31 -19.6(4) . . . . ?
C42 C37 P1 C31 164.0(3) . . . . ?
C38 C37 P1 C43 -126.7(4) . . . . ?
C42 C37 P1 C43 56.9(4) . . . . ?
C38 C37 P1 Cu1 108.0(4) . . . . ?
C42 C37 P1 Cu1 -68.3(3) . . . . ?
C32 C31 P1 C37 105.6(4) . . . . ?
C36 C31 P1 C37 -74.1(4) . . . . ?
C32 C31 P1 C43 -146.8(4) . . . . ?
C36 C31 P1 C43 33.5(4) . . . . ?
C32 C31 P1 Cu1 -19.7(4) . . . . ?
C36 C31 P1 Cu1 160.6(3) . . . . ?
C48 C43 P1 C37 -158.5(3) . . . . ?
C44 C43 P1 C37 22.5(4) . . . . ?
C48 C43 P1 C31 93.6(4) . . . . ?
C44 C43 P1 C31 -85.4(4) . . . . ?
C48 C43 P1 Cu1 -34.6(4) . . . . ?
C44 C43 P1 Cu1 146.4(3) . . . . ?
C56 C55 P2 C61 -88.1(4) . . . . ?
C60 C55 P2 C61 92.0(4) . . . . ?
C56 C55 P2 C49 19.7(4) . . . . ?
C60 C55 P2 C49 -160.2(3) . . . . ?
C56 C55 P2 Cu1 142.7(3) . . . . ?
C60 C55 P2 Cu1 -37.3(4) . . . . ?
C66 C61 P2 C55 -165.2(3) . . . . ?
C62 C61 P2 C55 15.9(4) . . . . ?
C66 C61 P2 C49 86.6(4) . . . . ?
C62 C61 P2 C49 -92.2(4) . . . . ?
C66 C61 P2 Cu1 -35.2(4) . . . . ?
C62 C61 P2 Cu1 145.9(3) . . . . ?
C54 C49 P2 C55 81.1(3) . . . . ?
C50 C49 P2 C55 -104.5(4) . . . . ?
C54 C49 P2 C61 -170.4(3) . . . . ?
C50 C49 P2 C61 4.0(4) . . . . ?
C54 C49 P2 Cu1 -45.5(4) . . . . ?
C50 C49 P2 Cu1 128.9(3) . . . . ?
