#------------------------------------------------------------------------------
#$Date: 2021-12-09 12:32:31 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/56/1565634.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_1565634
loop_
_publ_author_name
'Moschovitis, K.'
'Banti, C.N.'
'Kourkoumelis, N.'
'Moushi, E.E.'
'Lazarides, T.'
'Hadjikakou, S.K.'
_publ_section_title
;
 Fluorescence of copper(I) and mixed valence copper(I/II) complexes with
 dipicolinic acid and their catalytic activity on catechol oxidation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119209
_journal_paper_doi               10.1016/j.ica.2019.119209
_journal_volume                  500
_journal_year                    2020
_chemical_formula_moiety         'C86 H66 Cu2 N2 O9 P4'
_chemical_formula_sum            'C86 H66 Cu2 N2 O9 P4'
_chemical_formula_weight         1522.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.860(4)
_cell_angle_beta                 91.189(5)
_cell_angle_gamma                106.871(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5294(6)
_cell_length_b                   11.8851(5)
_cell_length_c                   16.5721(9)
_cell_measurement_reflns_used    3361
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8700
_cell_measurement_theta_min      3.9500
_cell_volume                     1794.30(17)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12334
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.272
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark Yellow'
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       Rhombus
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0575
_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)+(0.0097P)²+5.4037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5239
_reflns_number_total             7043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-500-119209.cif
_cod_data_source_block           1
_cod_database_code               1565634
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cu Cu 1.00849(7) 0.77442(4) 0.81207(3) 0.04078(18) Uani 1 1 d . . . . .
P1 P 1.01530(12) 0.88641(7) 0.70392(6) 0.0277(2) Uani 1 1 d . . . . .
P2 P 0.85464(11) 0.59094(8) 0.80412(6) 0.0283(2) Uani 1 1 d D . . . .
C1A C 1.0438(8) 0.8006(9) 0.6155(7) 0.031(3) Uani 0.5 1 d DG U P A 1
C2A C 0.9271(8) 0.7407(9) 0.5641(8) 0.046(3) Uani 0.5 1 d G U P A 1
H2A H 0.8338 0.7479 0.5725 0.055 Uiso 0.5 1 calc R U P A 1
C3A C 0.9497(10) 0.6699(8) 0.5002(6) 0.051(3) Uani 0.5 1 d G U P A 1
H3A H 0.8716 0.6297 0.4659 0.061 Uiso 0.5 1 calc R U P A 1
C4A C 1.0891(11) 0.6590(8) 0.4878(6) 0.047(3) Uani 0.5 1 d G U P A 1
H4A H 1.1043 0.6117 0.4451 0.056 Uiso 0.5 1 calc R U P A 1
C5A C 1.2058(8) 0.7190(7) 0.5392(6) 0.048(3) Uani 0.5 1 d G U P A 1
H5A H 1.2991 0.7118 0.5309 0.057 Uiso 0.5 1 calc R U P A 1
C6A C 1.1832(7) 0.7898(8) 0.6031(7) 0.042(3) Uani 0.5 1 d G U P A 1
H6A H 1.2613 0.8299 0.6375 0.050 Uiso 0.5 1 calc R U P A 1
C1B C 1.0193(9) 0.7962(10) 0.6109(8) 0.032(3) Uani 0.5 1 d DG U P A 2
C2B C 0.9042(8) 0.7650(9) 0.5539(7) 0.035(3) Uani 0.5 1 d G U P A 2
H2B H 0.8236 0.7933 0.5599 0.042 Uiso 0.5 1 calc R U P A 2
C3B C 0.9095(9) 0.6914(8) 0.4878(6) 0.033(2) Uani 0.5 1 d G U P A 2
H3B H 0.8325 0.6705 0.4497 0.040 Uiso 0.5 1 calc R U P A 2
C4B C 1.0300(10) 0.6490(8) 0.4788(6) 0.036(3) Uani 0.5 1 d G U P A 2
H4B H 1.0335 0.5997 0.4346 0.043 Uiso 0.5 1 calc R U P A 2
C5B C 1.1451(8) 0.6802(8) 0.5358(7) 0.049(3) Uani 0.5 1 d G U P A 2
H5B H 1.2257 0.6519 0.5297 0.059 Uiso 0.5 1 calc R U P A 2
C6B C 1.1398(8) 0.7538(9) 0.6018(7) 0.045(3) Uani 0.5 1 d G U P A 2
H6B H 1.2168 0.7747 0.6400 0.054 Uiso 0.5 1 calc R U P A 2
C7 C 1.1738(4) 1.0168(3) 0.6988(2) 0.0254(8) Uani 1 1 d . . . . .
C8 C 1.2453(5) 1.0692(3) 0.7700(2) 0.0393(11) Uani 1 1 d . . . . .
H8 H 1.2155 1.0342 0.8187 0.047 Uiso 1 1 calc R U . . .
C9 C 1.3599(6) 1.1724(3) 0.7706(3) 0.0488(12) Uani 1 1 d . . . . .
H9 H 1.4065 1.2059 0.8192 0.059 Uiso 1 1 calc R U . . .
C10 C 1.4043(5) 1.2248(4) 0.6995(3) 0.0459(11) Uani 1 1 d . . . . .
H10 H 1.4796 1.2951 0.6997 0.055 Uiso 1 1 calc R U . . .
C11 C 1.3373(5) 1.1734(4) 0.6272(3) 0.0468(12) Uani 1 1 d . . . . .
H11 H 1.3690 1.2085 0.5789 0.056 Uiso 1 1 calc R U . . .
C12 C 1.2231(4) 1.0698(4) 0.6262(3) 0.0350(9) Uani 1 1 d . . . . .
H12 H 1.1790 1.0354 0.5773 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8597(4) 0.9403(3) 0.6777(2) 0.0306(9) Uani 1 1 d . U . . .
C14 C 0.8493(5) 1.0005(5) 0.6088(3) 0.0500(12) Uani 1 1 d . U . . .
H14 H 0.9286 1.0206 0.5749 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7238(6) 1.0316(6) 0.5888(3) 0.0680(16) Uani 1 1 d . U . . .
H15 H 0.7181 1.0705 0.5416 0.082 Uiso 1 1 calc R U . . .
C16 C 0.6075(6) 1.0041(5) 0.6402(4) 0.0665(15) Uani 1 1 d . U . . .
H16 H 0.5212 1.0218 0.6268 0.080 Uiso 1 1 calc R U . . .
C17 C 0.6195(6) 0.9512(5) 0.7100(4) 0.0750(16) Uani 1 1 d . U . . .
H17 H 0.5432 0.9367 0.7460 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7441(6) 0.9185(4) 0.7286(3) 0.0637(15) Uani 1 1 d . U . . .
H18 H 0.7495 0.8811 0.7765 0.076 Uiso 1 1 calc R U . . .
C19 C 0.9284(4) 0.4745(3) 0.76721(19) 0.0195(7) Uani 1 1 d . . . . .
C20 C 1.0728(4) 0.5010(3) 0.7482(2) 0.0328(9) Uani 1 1 d . . . . .
H20 H 1.1314 0.5788 0.7509 0.039 Uiso 1 1 calc R U . . .
C21 C 1.1323(6) 0.4109(4) 0.7248(3) 0.0593(16) Uani 1 1 d . . . . .
H21 H 1.2311 0.4294 0.7128 0.071 Uiso 1 1 calc R U . . .
C22 C 1.0490(7) 0.2975(4) 0.7192(3) 0.0602(17) Uani 1 1 d . . . . .
H22 H 1.0902 0.2386 0.7035 0.072 Uiso 1 1 calc R U . . .
C23 C 0.9044(6) 0.2701(4) 0.7366(3) 0.0577(15) Uani 1 1 d . . . . .
H23 H 0.8462 0.1922 0.7320 0.069 Uiso 1 1 calc R U . . .
C24 C 0.8440(5) 0.3570(3) 0.7611(3) 0.0460(12) Uani 1 1 d . . . . .
H24 H 0.7454 0.3370 0.7738 0.055 Uiso 1 1 calc R U . . .
C25A C 0.7896(12) 0.5392(9) 0.9091(7) 0.014(2) Uani 0.5 1 d . U P B 1
C26A C 0.8804(11) 0.5761(9) 0.9779(6) 0.019(2) Uani 0.5 1 d . U P B 1
H26A H 0.9734 0.6286 0.9734 0.022 Uiso 0.5 1 calc R U P B 1
C27A C 0.8332(11) 0.5355(8) 1.0521(6) 0.028(2) Uani 0.5 1 d . U P B 1
H27A H 0.8937 0.5619 1.0978 0.033 Uiso 0.5 1 calc R U P B 1
C28A C 0.6967(11) 0.4557(8) 1.0594(6) 0.0266(19) Uani 0.5 1 d . U P B 1
H28A H 0.6666 0.4283 1.1100 0.032 Uiso 0.5 1 calc R U P B 1
C29A C 0.6037(11) 0.4160(8) 0.9925(7) 0.024(2) Uani 0.5 1 d . U P B 1
H29A H 0.5125 0.3610 0.9974 0.029 Uiso 0.5 1 calc R U P B 1
C30A C 0.6508(12) 0.4612(9) 0.9160(6) 0.023(2) Uani 0.5 1 d . U P B 1
H30A H 0.5886 0.4385 0.8707 0.028 Uiso 0.5 1 calc R U P B 1
C25B C 0.7559(13) 0.5200(10) 0.8865(6) 0.018(2) Uani 0.5 1 d . U P B 2
C26B C 0.8427(12) 0.5448(9) 0.9566(7) 0.020(2) Uani 0.5 1 d . U P B 2
H26B H 0.9368 0.5966 0.9554 0.025 Uiso 0.5 1 calc R U P B 2
C27B C 0.7907(12) 0.4924(9) 1.0304(6) 0.028(2) Uani 0.5 1 d . U P B 2
H27B H 0.8497 0.5089 1.0772 0.033 Uiso 0.5 1 calc R U P B 2
C28B C 0.6512(12) 0.4170(9) 1.0307(7) 0.027(2) Uani 0.5 1 d . U P B 2
H28B H 0.6145 0.3826 1.0784 0.033 Uiso 0.5 1 calc R U P B 2
C29B C 0.5634(11) 0.3913(8) 0.9596(6) 0.027(2) Uani 0.5 1 d . U P B 2
H29B H 0.4694 0.3392 0.9604 0.032 Uiso 0.5 1 calc R U P B 2
C30B C 0.6151(12) 0.4425(9) 0.8892(6) 0.025(2) Uani 0.5 1 d . U P B 2
H30B H 0.5556 0.4254 0.8426 0.030 Uiso 0.5 1 calc R U P B 2
C31A C 0.7027(5) 0.5951(5) 0.7525(3) 0.021(2) Uani 0.5 1 d G . P B 1
C32A C 0.6819(6) 0.5468(6) 0.6741(4) 0.037(3) Uani 0.5 1 d G . P B 1
H32A H 0.7459 0.5076 0.6539 0.044 Uiso 0.5 1 calc R U P B 1
C33A C 0.5654(7) 0.5570(7) 0.6260(3) 0.056(3) Uani 0.5 1 d G U P B 1
H33A H 0.5514 0.5247 0.5735 0.067 Uiso 0.5 1 calc R U P B 1
C34A C 0.4697(6) 0.6156(7) 0.6562(3) 0.042(4) Uani 0.5 1 d G . P B 1
H34A H 0.3917 0.6224 0.6240 0.051 Uiso 0.5 1 calc R U P B 1
C35A C 0.4905(5) 0.6639(5) 0.7346(4) 0.0295(17) Uani 0.5 1 d G . P B 1
H35A H 0.4264 0.7031 0.7549 0.035 Uiso 0.5 1 calc R U P B 1
C36A C 0.6070(6) 0.6537(4) 0.7828(3) 0.0234(15) Uani 0.5 1 d G . P B 1
H36A H 0.6209 0.6860 0.8352 0.028 Uiso 0.5 1 calc R U P B 1
C31B C 0.6920(5) 0.5627(5) 0.7210(3) 0.015(2) Uani 0.5 1 d DG . P B 2
C32B C 0.6963(5) 0.5086(5) 0.6458(3) 0.0236(19) Uani 0.5 1 d G . P B 2
H32B H 0.7729 0.4775 0.6343 0.028 Uiso 0.5 1 calc R U P B 2
C33B C 0.5861(6) 0.5012(5) 0.5878(3) 0.0345(19) Uani 0.5 1 d G . P B 2
H33B H 0.5890 0.4650 0.5375 0.041 Uiso 0.5 1 calc R U P B 2
C34B C 0.4716(5) 0.5477(5) 0.6050(3) 0.0317(18) Uani 0.5 1 d G . P B 2
H34B H 0.3979 0.5428 0.5662 0.038 Uiso 0.5 1 calc R U P B 2
C35B C 0.4673(5) 0.6018(5) 0.6802(4) 0.023(2) Uani 0.5 1 d G . P B 2
H35B H 0.3907 0.6330 0.6917 0.028 Uiso 0.5 1 calc R U P B 2
C36B C 0.5775(5) 0.6093(4) 0.7382(3) 0.0216(15) Uani 0.5 1 d G . P B 2
H36B H 0.5746 0.6455 0.7884 0.026 Uiso 0.5 1 calc R U P B 2
N1A N 1.0279(7) 0.8266(4) 0.9293(3) 0.0153(12) Uani 0.5 1 d . . P C 1
C37A C 0.9410(13) 0.8321(9) 0.9905(7) 0.016(2) Uani 0.5 1 d . . P C 1
C38A C 0.9846(8) 0.8425(6) 1.0714(4) 0.0228(15) Uani 0.5 1 d . . P C 1
H38A H 0.9190 0.8455 1.1116 0.027 Uiso 0.5 1 calc R U P C 1
C39A C 1.1270(10) 0.8483(8) 1.0904(5) 0.0233(18) Uani 0.5 1 d . . P C 1
H39A H 1.1598 0.8550 1.1440 0.028 Uiso 0.5 1 calc R U P C 1
C40A C 1.2208(8) 0.8442(6) 1.0294(4) 0.0234(15) Uani 0.5 1 d . . P C 1
H40A H 1.3177 0.8477 1.0416 0.028 Uiso 0.5 1 calc R U P C 1
C41A C 1.1705(15) 0.8346(11) 0.9493(7) 0.016(3) Uani 0.5 1 d . U P C 1
C42A C 1.2730(8) 0.8347(6) 0.8819(6) 0.0176(15) Uani 0.5 1 d . . P C 1
O1A O 1.2163(8) 0.7884(7) 0.8156(4) 0.0185(14) Uani 0.5 1 d . . P C 1
O2A O 1.4083(5) 0.8829(4) 0.8968(3) 0.0231(11) Uani 0.5 1 d . . P C 1
C43A C 0.7820(8) 0.8285(6) 0.9733(4) 0.0209(15) Uani 0.5 1 d . . P C 1
O3A O 0.7055(5) 0.8432(5) 1.0280(3) 0.0275(12) Uani 0.5 1 d . . P C 1
O4A O 0.7370(6) 0.8091(4) 0.8971(3) 0.0219(10) Uani 0.5 1 d . . P C 1
N1B N 1.1341(11) 0.8396(9) 0.9276(5) 0.013(2) Uani 0.5 1 d . U P C 2
C37B C 1.0724(7) 0.8676(5) 0.9929(4) 0.0149(13) Uani 0.5 1 d . . P C 2
C38B C 1.1442(10) 0.8978(7) 1.0668(5) 0.0220(19) Uani 0.5 1 d . . P C 2
H38B H 1.0956 0.9165 1.1111 0.026 Uiso 0.5 1 calc R U P C 2
C39B C 1.2901(8) 0.9000(6) 1.0744(4) 0.0220(15) Uani 0.5 1 d . . P C 2
H39B H 1.3411 0.9205 1.1237 0.026 Uiso 0.5 1 calc R U P C 2
C40B C 1.3582(8) 0.8713(6) 1.0075(4) 0.0214(15) Uani 0.5 1 d . . P C 2
H40B H 1.4562 0.8723 1.0107 0.026 Uiso 0.5 1 calc R U P C 2
C41B C 1.2768(8) 0.8405(6) 0.9349(5) 0.0158(14) Uani 0.5 1 d . . P C 2
C42B C 1.3461(8) 0.8072(6) 0.8597(4) 0.0188(14) Uani 0.5 1 d . . P C 2
O1B O 1.2612(8) 0.7695(6) 0.7986(4) 0.0184(15) Uani 0.5 1 d . . P C 2
O2B O 1.4817(5) 0.8180(4) 0.8625(3) 0.0277(11) Uani 0.5 1 d . . P C 2
C43B C 0.9124(12) 0.8618(9) 0.9806(7) 0.010(2) Uani 0.5 1 d . U P C 2
O3B O 0.8525(5) 0.8866(4) 1.0473(3) 0.0226(11) Uani 0.5 1 d . . P C 2
O4B O 0.8480(6) 0.8371(4) 0.9153(3) 0.0228(11) Uani 0.5 1 d . . P C 2
O5 O 0.5883(5) 0.8981(4) 1.0336(3) 0.0250(11) Uani 0.5 1 d . . P D 2
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'
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
O1A Cu N1A 88.1(3) . .
O1A Cu P2 116.4(2) . .
N1A Cu P2 106.75(16) . .
N1B Cu P2 118.8(2) . .
O1A Cu P1 95.8(2) . .
N1A Cu P1 127.66(15) . .
N1B Cu P1 123.7(2) . .
P2 Cu P1 117.37(5) . .
C1A P1 C13 106.3(3) . .
C1A P1 C7 100.4(4) . .
C13 P1 C7 103.67(16) . .
C13 P1 C1B 99.7(3) . .
C7 P1 C1B 105.3(4) . .
C1A P1 Cu 107.2(4) . .
C13 P1 Cu 120.53(12) . .
C7 P1 Cu 116.64(13) . .
C1B P1 Cu 108.8(5) . .
C31A P2 C19 113.1(2) . .
C25B P2 C19 99.3(4) . .
C31A P2 C25A 105.2(4) . .
C19 P2 C25A 102.2(4) . .
C25B P2 C31B 100.0(4) . .
C19 P2 C31B 96.37(18) . .
C31A P2 Cu 107.6(2) . .
C25B P2 Cu 123.9(3) . .
C19 P2 Cu 117.06(12) . .
C25A P2 Cu 110.9(3) . .
C31B P2 Cu 115.30(17) . .
C2A C1A C6A 120.0 . .
C2A C1A P1 121.0(3) . .
C6A C1A P1 118.9(3) . .
C3A C2A C1A 120.0 . .
C3A C2A H2A 120.0 . .
C1A C2A H2A 120.0 . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C5A C4A C3A 120.0 . .
C5A C4A H4A 120.0 . .
C3A C4A H4A 120.0 . .
C6A C5A C4A 120.0 . .
C6A C5A H5A 120.0 . .
C4A C5A H5A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A H6A 120.0 . .
C1A C6A H6A 120.0 . .
C2B C1B C6B 120.0 . .
C2B C1B P1 122.6(3) . .
C6B C1B P1 117.3(3) . .
C1B C2B C3B 120.0 . .
C1B C2B H2B 120.0 . .
C3B C2B H2B 120.0 . .
C4B C3B C2B 120.0 . .
C4B C3B H3B 120.0 . .
C2B C3B H3B 120.0 . .
C5B C4B C3B 120.0 . .
C5B C4B H4B 120.0 . .
C3B C4B H4B 120.0 . .
C6B C5B C4B 120.0 . .
C6B C5B H5B 120.0 . .
C4B C5B H5B 120.0 . .
C5B C6B C1B 120.0 . .
C5B C6B H6B 120.0 . .
C1B C6B H6B 120.0 . .
C8 C7 C12 118.0(3) . .
C8 C7 P1 118.8(3) . .
C12 C7 P1 123.2(3) . .
C9 C8 C7 121.6(4) . .
C9 C8 H8 119.2 . .
C7 C8 H8 119.2 . .
C10 C9 C8 119.7(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C11 120.0(4) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 120.4(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C12 C7 120.1(4) . .
C11 C12 H12 119.9 . .
C7 C12 H12 119.9 . .
C18 C13 C14 117.4(4) . .
C18 C13 P1 118.4(4) . .
C14 C13 P1 124.3(3) . .
C13 C14 C15 121.8(4) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C16 C15 C14 119.0(5) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C17 C16 C15 119.7(5) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 120.7(5) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C13 C18 C17 121.3(5) . .
C13 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C20 C19 C24 118.2(3) . .
C20 C19 P2 119.6(3) . .
C24 C19 P2 122.2(3) . .
C19 C20 C21 119.8(4) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 121.2(4) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C23 119.6(4) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C22 C23 C24 120.2(4) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C19 120.9(4) . .
C23 C24 H24 119.5 . .
C19 C24 H24 119.5 . .
C30A C25A C26A 119.6(9) . .
C30A C25A P2 119.0(8) . .
C26A C25A P2 121.3(7) . .
C27A C26A C25A 120.4(9) . .
C27A C26A H26A 119.8 . .
C25A C26A H26A 119.8 . .
C26A C27A C28A 120.4(9) . .
C26A C27A H27A 119.8 . .
C28A C27A H27A 119.8 . .
C27A C28A C29A 121.0(9) . .
C27A C28A H28A 119.5 . .
C29A C28A H28A 119.5 . .
C28A C29A C30A 118.4(8) . .
C28A C29A H29A 120.8 . .
C30A C29A H29A 120.8 . .
C25A C30A C29A 120.0(9) . .
C25A C30A H30A 120.0 . .
C29A C30A H30A 120.0 . .
C26B C25B C30B 118.8(10) . .
C26B C25B P2 110.6(8) . .
C30B C25B P2 130.6(8) . .
C25B C26B C27B 121.2(9) . .
C25B C26B H26B 119.4 . .
C27B C26B H26B 119.4 . .
C28B C27B C26B 118.3(9) . .
C28B C27B H27B 120.9 . .
C26B C27B H27B 120.9 . .
C27B C28B C29B 120.6(9) . .
C27B C28B H28B 119.7 . .
C29B C28B H28B 119.7 . .
C30B C29B C28B 120.4(9) . .
C30B C29B H29B 119.8 . .
C28B C29B H29B 119.8 . .
C29B C30B C25B 120.8(10) . .
C29B C30B H30B 119.6 . .
C25B C30B H30B 119.6 . .
C32A C31A C36A 120.0 . .
C32A C31A P2 117.4(3) . .
C36A C31A P2 122.4(3) . .
C33A C32A C31A 120.0 . .
C33A C32A H32A 120.0 . .
C31A C32A H32A 120.0 . .
C32A C33A C34A 120.0 . .
C32A C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C35A C34A C33A 120.0 . .
C35A C34A H34A 120.0 . .
C33A C34A H34A 120.0 . .
C34A C35A C36A 120.0 . .
C34A C35A H35A 120.0 . .
C36A C35A H35A 120.0 . .
C35A C36A C31A 120.0 . .
C35A C36A H36A 120.0 . .
C31A C36A H36A 120.0 . .
C32B C31B C36B 120.0 . .
C32B C31B P2 122.7(3) . .
C36B C31B P2 117.0(3) . .
C31B C32B C33B 120.0 . .
C31B C32B H32B 120.0 . .
C33B C32B H32B 120.0 . .
C34B C33B C32B 120.0 . .
C34B C33B H33B 120.0 . .
C32B C33B H33B 120.0 . .
C33B C34B C35B 120.0 . .
C33B C34B H34B 120.0 . .
C35B C34B H34B 120.0 . .
C36B C35B C34B 120.0 . .
C36B C35B H35B 120.0 . .
C34B C35B H35B 120.0 . .
C35B C36B C31B 120.0 . .
C35B C36B H36B 120.0 . .
C31B C36B H36B 120.0 . .
C37A N1A C41A 116.5(8) . .
C37A N1A Cu 138.5(7) . .
C41A N1A Cu 103.4(6) . .
N1A C37A C38A 124.7(9) . .
N1A C37A C43A 119.8(9) . .
C38A C37A C43A 115.5(9) . .
C39A C38A C37A 118.1(8) . .
C39A C38A H38A 121.0 . .
C37A C38A H38A 121.0 . .
C38A C39A C40A 119.4(8) . .
C38A C39A H39A 120.3 . .
C40A C39A H39A 120.3 . .
C39A C40A C41A 119.8(9) . .
C39A C40A H40A 120.1 . .
C41A C40A H40A 120.1 . .
N1A C41A C40A 121.7(10) . .
N1A C41A C42A 117.9(9) . .
C40A C41A C42A 120.5(10) . .
O1A C42A O2A 126.0(8) . .
O1A C42A C41A 116.8(8) . .
O2A C42A C41A 117.2(9) . .
C42A O1A Cu 110.0(5) . .
O3A C43A O4A 124.1(7) . .
O3A C43A C37A 120.3(7) . .
O4A C43A C37A 115.6(7) . .
C37B N1B C41B 117.4(9) . .
C37B N1B Cu 122.7(7) . .
C41B N1B Cu 119.6(7) . .
N1B C37B C38B 123.8(8) . .
N1B C37B C43B 114.4(8) . .
C38B C37B C43B 121.8(7) . .
C37B C38B C39B 119.1(8) . .
C37B C38B H38B 120.5 . .
C39B C38B H38B 120.5 . .
C40B C39B C38B 118.8(7) . .
C40B C39B H39B 120.6 . .
C38B C39B H39B 120.6 . .
C39B C40B C41B 118.5(7) . .
C39B C40B H40B 120.8 . .
C41B C40B H40B 120.8 . .
N1B C41B C40B 122.4(8) . .
N1B C41B C42B 116.9(7) . .
C40B C41B C42B 120.6(6) . .
O2B C42B O1B 125.0(8) . .
O2B C42B C41B 118.4(6) . .
O1B C42B C41B 116.6(7) . .
O4B C43B O3B 124.4(9) . .
O4B C43B C37B 122.6(9) . .
O3B C43B C37B 113.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O1A 1.938(7) .
Cu N1A 2.008(5) .
Cu N1B 2.229(9) .
Cu P2 2.2449(11) .
Cu P1 2.2577(11) .
P1 C1A 1.827(9) .
P1 C13 1.828(4) .
P1 C7 1.829(4) .
P1 C1B 1.857(9) .
P2 C31A 1.680(4) .
P2 C25B 1.768(11) .
P2 C19 1.819(3) .
P2 C25A 1.919(11) .
P2 C31B 1.998(4) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C2A H2A 0.9300 .
C3A C4A 1.3900 .
C3A H3A 0.9300 .
C4A C5A 1.3900 .
C4A H4A 0.9300 .
C5A C6A 1.3900 .
C5A H5A 0.9300 .
C6A H6A 0.9300 .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C2B C3B 1.3900 .
C2B H2B 0.9300 .
C3B C4B 1.3900 .
C3B H3B 0.9300 .
C4B C5B 1.3900 .
C4B H4B 0.9300 .
C5B C6B 1.3900 .
C5B H5B 0.9300 .
C6B H6B 0.9300 .
C7 C8 1.386(6) .
C7 C12 1.401(5) .
C8 C9 1.385(6) .
C8 H8 0.9300 .
C9 C10 1.369(6) .
C9 H9 0.9300 .
C10 C11 1.382(7) .
C10 H10 0.9300 .
C11 C12 1.386(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.370(5) .
C13 C14 1.385(6) .
C14 C15 1.388(7) .
C14 H14 0.9300 .
C15 C16 1.381(7) .
C15 H15 0.9300 .
C16 C17 1.354(8) .
C16 H16 0.9300 .
C17 C18 1.385(8) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.366(5) .
C19 C24 1.394(5) .
C20 C21 1.397(5) .
C20 H20 0.9300 .
C21 C22 1.350(7) .
C21 H21 0.9300 .
C22 C23 1.360(7) .
C22 H22 0.9300 .
C23 C24 1.375(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25A C30A 1.386(13) .
C25A C26A 1.396(12) .
C26A C27A 1.373(12) .
C26A H26A 0.9300 .
C27A C28A 1.380(13) .
C27A H27A 0.9300 .
C28A C29A 1.386(13) .
C28A H28A 0.9300 .
C29A C30A 1.423(14) .
C29A H29A 0.9300 .
C30A H30A 0.9300 .
C25B C26B 1.385(12) .
C25B C30B 1.392(14) .
C26B C27B 1.422(13) .
C26B H26B 0.9300 .
C27B C28B 1.370(14) .
C27B H27B 0.9300 .
C28B C29B 1.403(14) .
C28B H28B 0.9300 .
C29B C30B 1.369(13) .
C29B H29B 0.9300 .
C30B H30B 0.9300 .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C32A C33A 1.3900 .
C32A H32A 0.9300 .
C33A C34A 1.3900 .
C33A H33A 0.9300 .
C34A C35A 1.3900 .
C34A H34A 0.9300 .
C35A C36A 1.3900 .
C35A H35A 0.9300 .
C36A H36A 0.9300 .
C31B C32B 1.3900 .
C31B C36B 1.3900 .
C32B C33B 1.3900 .
C32B H32B 0.9300 .
C33B C34B 1.3900 .
C33B H33B 0.9300 .
C34B C35B 1.3900 .
C34B H34B 0.9300 .
C35B C36B 1.3900 .
C35B H35B 0.9300 .
C36B H36B 0.9300 .
N1A C37A 1.335(13) .
N1A C41A 1.367(13) .
C37A C38A 1.387(14) .
C37A C43A 1.524(12) .
C38A C39A 1.368(11) .
C38A H38A 0.9300 .
C39A C40A 1.372(11) .
C39A H39A 0.9300 .
C40A C41A 1.392(13) .
C40A H40A 0.9300 .
C41A C42A 1.499(16) .
C42A O1A 1.251(12) .
C42A O2A 1.266(9) .
C43A O3A 1.215(8) .
C43A O4A 1.316(8) .
N1B C37B 1.321(12) .
N1B C41B 1.360(12) .
C37B C38B 1.375(11) .
C37B C43B 1.515(11) .
C38B C39B 1.386(11) .
C38B H38B 0.9300 .
C39B C40B 1.379(9) .
C39B H39B 0.9300 .
C40B C41B 1.398(10) .
C40B H40B 0.9300 .
C41B C42B 1.516(10) .
C42B O2B 1.261(9) .
C42B O1B 1.268(10) .
C43B O4B 1.217(12) .
C43B O3B 1.318(12) .
