#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/49/7044921.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_7044921
loop_
_publ_author_name
'Bergmann, Larissa'
'Braun, Carolin'
'Nieger, Martin'
'Bräse, Stefan'
_publ_section_title
;
 The coordination- and photochemistry of copper(i) complexes: variation of
 N^N ligands from imidazole to tetrazole.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              608
_journal_page_last               621
_journal_paper_doi               10.1039/c7dt03682e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C112 H96 Cu4 N10 P8, 2(B F4), 2(C H2 Cl2)'
_chemical_formula_sum            'C114 H100 B2 Cl4 Cu4 F8 N10 P8'
_chemical_formula_weight         2427.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.43(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.264(2)
_cell_length_b                   22.970(3)
_cell_length_c                   17.299(3)
_cell_measurement_reflns_used    337
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     5565.2(15)
_computing_cell_refinement       EVALCCD
_computing_data_collection       Collect
_computing_data_reduction        EVALCCD
_computing_molecular_graphics    Shelxtl-Plus
_computing_publication_material  publCIF
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in φ and ω, 1°'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56450
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.553
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.9144
_exptl_absorpt_correction_T_min  0.7984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrcik, 2008)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       plates
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         12758
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0445
_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)+(0.0467P)²+8.8275P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10071
_reflns_number_total             12758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03682e2.cif
_cod_data_source_block           sb722_hy_compound_12
_cod_depositor_comments
'Adding full bibliography for 7044915--7044926.cif.'
_cod_database_code               7044921
_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   0.734
_shelx_estimated_absorpt_t_max   0.922
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.69576(2) 0.38877(2) 0.71080(2) 0.01673(8) Uani 1 1 d . . . . .
Cu2 Cu 0.64502(2) 0.51892(2) 0.59337(2) 0.01612(8) Uani 1 1 d . . . . .
P1 P 0.78031(5) 0.36026(3) 0.63760(4) 0.01925(15) Uani 1 1 d . . . . .
P2 P 0.78584(5) 0.49141(3) 0.58574(4) 0.01900(15) Uani 1 1 d . . . . .
P3 P 0.73284(5) 0.44077(3) 0.82591(4) 0.01519(13) Uani 1 1 d . . . . .
P4 P 0.66193(5) 0.55417(3) 0.72322(4) 0.01521(14) Uani 1 1 d . . . . .
N1 N 0.57187(15) 0.40732(9) 0.61449(13) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.53657(15) 0.44944(9) 0.55814(13) 0.0169(4) Uani 1 1 d . . . . .
N3 N 0.45069(16) 0.43265(9) 0.50359(14) 0.0179(4) Uani 1 1 d . . . . .
N4 N 0.43069(16) 0.37899(9) 0.52379(14) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.50697(18) 0.36471(11) 0.59182(16) 0.0172(5) Uani 1 1 d . . . . .
C6 C 0.52768(19) 0.31070(11) 0.64010(17) 0.0197(5) Uani 1 1 d . . . . .
C7 C 0.4669(2) 0.26327(12) 0.6190(2) 0.0288(6) Uani 1 1 d . . . . .
H7 H 0.4076 0.2644 0.5715 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4949(3) 0.21420(14) 0.6689(2) 0.0389(8) Uani 1 1 d . . . . .
H8 H 0.4548 0.1808 0.6563 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5809(3) 0.21406(14) 0.7367(2) 0.0373(8) Uani 1 1 d . . . . .
H9 H 0.6013 0.1806 0.7716 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6379(2) 0.26323(13) 0.75376(19) 0.0296(7) Uani 1 1 d . . . . .
H10 H 0.6973 0.2628 0.8011 0.036 Uiso 1 1 calc R U . . .
N11 N 0.61315(17) 0.31113(10) 0.70671(15) 0.0211(5) Uani 1 1 d . . . . .
C12 C 0.8057(2) 0.41412(12) 0.56946(18) 0.0237(6) Uani 1 1 d . . . . .
H12A H 0.8733 0.4095 0.5774 0.028 Uiso 1 1 calc R U . . .
H12B H 0.7659 0.4042 0.5101 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8936(2) 0.32366(12) 0.69265(19) 0.0238(6) Uani 1 1 d . . . . .
C14 C 0.9296(2) 0.32018(15) 0.7796(2) 0.0337(7) Uani 1 1 d . . . . .
H14 H 0.8940 0.3359 0.8089 0.040 Uiso 1 1 calc R U . . .
C15 C 1.0169(3) 0.29405(18) 0.8242(2) 0.0492(10) Uani 1 1 d . . . . .
H15 H 1.0415 0.2925 0.8839 0.059 Uiso 1 1 calc R U . . .
C16 C 1.0681(3) 0.27035(18) 0.7824(3) 0.0499(10) Uani 1 1 d . . . . .
H16 H 1.1278 0.2521 0.8131 0.060 Uiso 1 1 calc R U . . .
C17 C 1.0328(2) 0.27309(16) 0.6956(2) 0.0408(8) Uani 1 1 d . . . . .
H17 H 1.0682 0.2565 0.6666 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9463(2) 0.29992(14) 0.6506(2) 0.0320(7) Uani 1 1 d . . . . .
H18 H 0.9228 0.3022 0.5909 0.038 Uiso 1 1 calc R U . . .
C19 C 0.7082(2) 0.30676(13) 0.5607(2) 0.0273(6) Uani 1 1 d . . . . .
C20 C 0.6328(2) 0.32519(17) 0.4873(2) 0.0362(8) Uani 1 1 d . . . . .
H20 H 0.6254 0.3654 0.4736 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5686(3) 0.2853(2) 0.4343(3) 0.0588(13) Uani 1 1 d . . . . .
H21 H 0.5179 0.2983 0.3844 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5783(3) 0.2271(2) 0.4540(4) 0.0759(17) Uani 1 1 d . . . . .
H22 H 0.5338 0.2000 0.4181 0.091 Uiso 1 1 calc R U . . .
C23 C 0.6522(3) 0.20818(18) 0.5255(4) 0.0656(14) Uani 1 1 d . . . . .
H23 H 0.6590 0.1678 0.5383 0.079 Uiso 1 1 calc R U . . .
C24 C 0.7175(3) 0.24765(15) 0.5796(3) 0.0432(9) Uani 1 1 d . . . . .
H24 H 0.7681 0.2342 0.6292 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8917(2) 0.51247(13) 0.67860(18) 0.0233(6) Uani 1 1 d . . . . .
C26 C 0.9649(2) 0.47440(14) 0.72429(19) 0.0284(6) Uani 1 1 d . . . . .
H26 H 0.9615 0.4348 0.7075 0.034 Uiso 1 1 calc R U . . .
C27 C 1.0432(2) 0.49374(16) 0.7945(2) 0.0368(8) Uani 1 1 d . . . . .
H27 H 1.0930 0.4675 0.8252 0.044 Uiso 1 1 calc R U . . .
C28 C 1.0481(2) 0.55105(17) 0.8193(2) 0.0407(8) Uani 1 1 d . . . . .
H28 H 1.1010 0.5642 0.8674 0.049 Uiso 1 1 calc R U . . .
C29 C 0.9760(3) 0.58944(16) 0.7741(2) 0.0408(8) Uani 1 1 d . . . . .
H29 H 0.9799 0.6290 0.7910 0.049 Uiso 1 1 calc R U . . .
C30 C 0.8982(2) 0.57035(14) 0.7042(2) 0.0319(7) Uani 1 1 d . . . . .
H30 H 0.8489 0.5970 0.6737 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8101(2) 0.52435(13) 0.49923(18) 0.0258(6) Uani 1 1 d . . . . .
C32 C 0.8693(2) 0.49924(15) 0.4651(2) 0.0336(7) Uani 1 1 d . . . . .
H32 H 0.9039 0.4649 0.4896 0.040 Uiso 1 1 calc R U . . .
C33 C 0.8785(3) 0.52404(18) 0.3952(2) 0.0435(9) Uani 1 1 d . . . . .
H33 H 0.9191 0.5064 0.3723 0.052 Uiso 1 1 calc R U . . .
C34 C 0.8294(3) 0.5737(2) 0.3590(3) 0.0581(12) Uani 1 1 d . . . . .
H34 H 0.8346 0.5899 0.3105 0.070 Uiso 1 1 calc R U . . .
C35 C 0.7721(3) 0.5999(2) 0.3942(3) 0.0679(15) Uani 1 1 d . . . . .
H35 H 0.7390 0.6349 0.3704 0.081 Uiso 1 1 calc R U . . .
C36 C 0.7628(3) 0.57531(17) 0.4642(3) 0.0478(10) Uani 1 1 d . . . . .
H36 H 0.7236 0.5937 0.4880 0.057 Uiso 1 1 calc R U . . .
C37 C 0.75185(19) 0.51956(11) 0.81818(16) 0.0173(5) Uani 1 1 d . . . . .
H37A H 0.8160 0.5256 0.8180 0.021 Uiso 1 1 calc R U . . .
H37B H 0.7507 0.5391 0.8688 0.021 Uiso 1 1 calc R U . . .
C38 C 0.64600(19) 0.43768(11) 0.87362(17) 0.0183(5) Uani 1 1 d . . . . .
C39 C 0.6695(2) 0.45808(12) 0.95567(18) 0.0235(6) Uani 1 1 d . . . . .
H39 H 0.7313 0.4734 0.9873 0.028 Uiso 1 1 calc R U . . .
C40 C 0.6020(2) 0.45570(13) 0.99047(19) 0.0307(7) Uani 1 1 d . . . . .
H40 H 0.6176 0.4696 1.0461 0.037 Uiso 1 1 calc R U . . .
C41 C 0.5119(2) 0.43323(13) 0.9446(2) 0.0330(7) Uani 1 1 d . . . . .
H41 H 0.4664 0.4311 0.9692 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4881(2) 0.41389(13) 0.8629(2) 0.0290(7) Uani 1 1 d . . . . .
H42 H 0.4259 0.3993 0.8311 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5553(2) 0.41588(12) 0.82739(18) 0.0216(6) Uani 1 1 d . . . . .
H43 H 0.5391 0.4023 0.7715 0.026 Uiso 1 1 calc R U . . .
C44 C 0.84199(19) 0.41523(12) 0.91040(16) 0.0188(5) Uani 1 1 d . . . . .
C45 C 0.9310(2) 0.43903(13) 0.92743(18) 0.0257(6) Uani 1 1 d . . . . .
H45 H 0.9358 0.4744 0.9009 0.031 Uiso 1 1 calc R U . . .
C46 C 1.0137(2) 0.41179(15) 0.9830(2) 0.0346(7) Uani 1 1 d . . . . .
H46 H 1.0744 0.4284 0.9936 0.041 Uiso 1 1 calc R U . . .
C47 C 1.0073(2) 0.36104(15) 1.0223(2) 0.0381(8) Uani 1 1 d . . . . .
H47 H 1.0637 0.3425 1.0601 0.046 Uiso 1 1 calc R U . . .
C48 C 0.9185(2) 0.33669(15) 1.0069(2) 0.0362(8) Uani 1 1 d . . . . .
H48 H 0.9141 0.3016 1.0343 0.043 Uiso 1 1 calc R U . . .
C49 C 0.8366(2) 0.36372(13) 0.95143(19) 0.0278(6) Uani 1 1 d . . . . .
H49 H 0.7760 0.3471 0.9411 0.033 Uiso 1 1 calc R U . . .
C50 C 0.55157(19) 0.55273(11) 0.74082(17) 0.0184(5) Uani 1 1 d . . . . .
C51 C 0.5500(2) 0.56591(11) 0.81919(17) 0.0208(5) Uani 1 1 d . . . . .
H51 H 0.6079 0.5745 0.8658 0.025 Uiso 1 1 calc R U . . .
C52 C 0.4644(2) 0.56647(13) 0.82907(19) 0.0277(6) Uani 1 1 d . . . . .
H52 H 0.4636 0.5762 0.8822 0.033 Uiso 1 1 calc R U . . .
C53 C 0.3798(2) 0.55289(15) 0.7620(2) 0.0338(7) Uani 1 1 d . . . . .
H53 H 0.3215 0.5523 0.7695 0.041 Uiso 1 1 calc R U . . .
C54 C 0.3804(2) 0.54031(15) 0.6843(2) 0.0340(7) Uani 1 1 d . . . . .
H54 H 0.3222 0.5319 0.6380 0.041 Uiso 1 1 calc R U . . .
C55 C 0.4663(2) 0.53996(13) 0.67368(18) 0.0244(6) Uani 1 1 d . . . . .
H55 H 0.4664 0.5309 0.6201 0.029 Uiso 1 1 calc R U . . .
C56 C 0.69500(18) 0.63152(11) 0.74206(17) 0.0182(5) Uani 1 1 d . . . . .
C57 C 0.7279(2) 0.65759(12) 0.82115(18) 0.0222(6) Uani 1 1 d . . . . .
H57 H 0.7409 0.6343 0.8699 0.027 Uiso 1 1 calc R U . . .
C58 C 0.7420(2) 0.71728(12) 0.82938(19) 0.0262(6) Uani 1 1 d . . . . .
H58 H 0.7646 0.7347 0.8837 0.031 Uiso 1 1 calc R U . . .
C59 C 0.7231(2) 0.75167(13) 0.7588(2) 0.0292(7) Uani 1 1 d . . . . .
H59 H 0.7316 0.7927 0.7646 0.035 Uiso 1 1 calc R U . . .
C60 C 0.6920(2) 0.72627(13) 0.6800(2) 0.0296(7) Uani 1 1 d . . . . .
H60 H 0.6798 0.7498 0.6316 0.036 Uiso 1 1 calc R U . . .
C61 C 0.6785(2) 0.66624(12) 0.67139(18) 0.0249(6) Uani 1 1 d . . . . .
H61 H 0.6580 0.6489 0.6172 0.030 Uiso 1 1 calc R U . . .
B1 B 0.2694(3) 0.13704(17) 0.4554(2) 0.0340(8) Uani 1 1 d . . . . .
F1 F 0.36597(16) 0.13883(12) 0.50195(16) 0.0642(7) Uani 1 1 d . . . . .
F2 F 0.23365(18) 0.09070(10) 0.48591(16) 0.0586(6) Uani 1 1 d . . . . .
F3 F 0.2497(2) 0.12959(12) 0.37149(14) 0.0688(7) Uani 1 1 d . . . . .
F4 F 0.22965(18) 0.18822(10) 0.46851(14) 0.0598(6) Uani 1 1 d . . . . .
C1C C 1.0912(4) 0.6517(4) 0.6373(5) 0.103(3) Uiso 0.760(3) 1 d D . P A 1
H1C1 H 1.0863 0.6817 0.6766 0.124 Uiso 0.760(3) 1 calc R U P A 1
H1C2 H 1.1038 0.6137 0.6666 0.124 Uiso 0.760(3) 1 calc R U P A 1
Cl1 Cl 0.98479(14) 0.64855(11) 0.54806(15) 0.1028(8) Uani 0.760(3) 1 d D U P A 1
Cl2 Cl 1.18370(13) 0.66900(10) 0.60712(14) 0.0988(8) Uani 0.760(3) 1 d D U P A 1
C1C' C 1.0833(16) 0.6891(10) 0.6394(7) 0.103(3) Uiso 0.240(3) 1 d D . P A 2
H1C3 H 1.0255 0.6872 0.6521 0.124 Uiso 0.240(3) 1 calc R U P A 2
H1C4 H 1.1047 0.7301 0.6440 0.124 Uiso 0.240(3) 1 calc R U P A 2
Cl1' Cl 1.0594(7) 0.6625(5) 0.5404(6) 0.155(3) Uani 0.240(3) 1 d D U P A 2
Cl2' Cl 1.1728(6) 0.6456(5) 0.7084(6) 0.156(3) Uani 0.240(3) 1 d D U P A 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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'
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
N1 Cu1 N11 78.69(9) . .
N1 Cu1 P3 117.10(6) . .
N11 Cu1 P3 114.46(6) . .
N1 Cu1 P1 99.07(6) . .
N11 Cu1 P1 101.52(6) . .
P3 Cu1 P1 132.43(3) . .
N3 Cu2 N2 87.38(8) 3_666 .
N3 Cu2 P2 118.66(6) 3_666 .
N2 Cu2 P2 113.74(6) . .
N3 Cu2 P4 111.88(6) 3_666 .
N2 Cu2 P4 107.75(6) . .
P2 Cu2 P4 114.12(3) . .
C13 P1 C19 104.08(13) . .
C13 P1 C12 104.25(13) . .
C19 P1 C12 101.78(14) . .
C13 P1 Cu1 118.85(10) . .
C19 P1 Cu1 107.07(9) . .
C12 P1 Cu1 118.62(9) . .
C25 P2 C31 102.21(13) . .
C25 P2 C12 104.28(14) . .
C31 P2 C12 99.97(13) . .
C25 P2 Cu2 113.37(9) . .
C31 P2 Cu2 115.43(10) . .
C12 P2 Cu2 119.33(10) . .
C38 P3 C44 102.84(12) . .
C38 P3 C37 103.59(12) . .
C44 P3 C37 104.71(12) . .
C38 P3 Cu1 114.74(9) . .
C44 P3 Cu1 112.10(9) . .
C37 P3 Cu1 117.33(9) . .
C50 P4 C56 101.19(12) . .
C50 P4 C37 104.59(12) . .
C56 P4 C37 101.73(12) . .
C50 P4 Cu2 113.75(9) . .
C56 P4 Cu2 115.37(9) . .
C37 P4 Cu2 118.09(9) . .
N2 N1 C5 106.4(2) . .
N2 N1 Cu1 137.59(17) . .
C5 N1 Cu1 115.60(17) . .
N1 N2 N3 107.9(2) . .
N1 N2 Cu2 106.50(15) . .
N3 N2 Cu2 145.61(17) . .
N2 N3 N4 110.0(2) . .
N2 N3 Cu2 126.91(17) . 3_666
N4 N3 Cu2 123.00(17) . 3_666
C5 N4 N3 104.3(2) . .
N4 C5 N1 111.5(2) . .
N4 C5 C6 129.2(2) . .
N1 C5 C6 119.3(2) . .
N11 C6 C7 123.3(3) . .
N11 C6 C5 113.4(2) . .
C7 C6 C5 123.3(3) . .
C8 C7 C6 118.0(3) . .
C8 C7 H7 121.0 . .
C6 C7 H7 121.0 . .
C9 C8 C7 119.4(3) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 119.2(3) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N11 C10 C9 122.9(3) . .
N11 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C10 N11 C6 117.2(2) . .
C10 N11 Cu1 129.8(2) . .
C6 N11 Cu1 112.62(17) . .
P2 C12 P1 117.20(14) . .
P2 C12 H12A 108.0 . .
P1 C12 H12A 108.0 . .
P2 C12 H12B 108.0 . .
P1 C12 H12B 108.0 . .
H12A C12 H12B 107.2 . .
C14 C13 C18 118.9(3) . .
C14 C13 P1 118.8(2) . .
C18 C13 P1 122.3(2) . .
C13 C14 C15 120.6(3) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C16 C15 C14 120.2(3) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 119.9(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 120.3(3) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C13 120.1(3) . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
C24 C19 C20 118.6(3) . .
C24 C19 P1 120.7(3) . .
C20 C19 P1 119.9(2) . .
C21 C20 C19 120.7(4) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 120.0(4) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C23 C22 C21 120.1(4) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 120.6(4) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C19 C24 C23 119.8(4) . .
C19 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C26 C25 C30 118.7(3) . .
C26 C25 P2 124.1(2) . .
C30 C25 P2 117.2(2) . .
C25 C26 C27 120.7(3) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 119.8(3) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C29 120.1(3) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.3(3) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C29 C30 C25 120.5(3) . .
C29 C30 H30 119.8 . .
C25 C30 H30 119.8 . .
C36 C31 C32 118.7(3) . .
C36 C31 P2 117.8(2) . .
C32 C31 P2 123.4(2) . .
C31 C32 C33 120.4(3) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 120.7(3) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 119.1(3) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C34 C35 C36 120.3(4) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 120.6(3) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
P3 C37 P4 113.78(14) . .
P3 C37 H37A 108.8 . .
P4 C37 H37A 108.8 . .
P3 C37 H37B 108.8 . .
P4 C37 H37B 108.8 . .
H37A C37 H37B 107.7 . .
C43 C38 C39 120.0(2) . .
C43 C38 P3 119.5(2) . .
C39 C38 P3 120.5(2) . .
C40 C39 C38 119.5(3) . .
C40 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
C41 C40 C39 120.4(3) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C42 C41 C40 120.1(3) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C41 C42 C43 120.0(3) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C38 C43 C42 120.0(3) . .
C38 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 C49 118.5(3) . .
C45 C44 P3 123.4(2) . .
C49 C44 P3 117.4(2) . .
C44 C45 C46 120.9(3) . .
C44 C45 H45 119.6 . .
C46 C45 H45 119.6 . .
C47 C46 C45 120.0(3) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C47 C48 120.2(3) . .
C46 C47 H47 119.9 . .
C48 C47 H47 119.9 . .
C49 C48 C47 119.7(3) . .
C49 C48 H48 120.1 . .
C47 C48 H48 120.1 . .
C48 C49 C44 120.8(3) . .
C48 C49 H49 119.6 . .
C44 C49 H49 119.6 . .
C55 C50 C51 119.0(3) . .
C55 C50 P4 119.0(2) . .
C51 C50 P4 122.0(2) . .
C52 C51 C50 120.2(3) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C51 C52 C53 120.4(3) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C54 C53 C52 119.9(3) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.1(3) . .
C53 C54 H54 120.0 . .
C55 C54 H54 120.0 . .
C50 C55 C54 120.4(3) . .
C50 C55 H55 119.8 . .
C54 C55 H55 119.8 . .
C57 C56 C61 118.9(2) . .
C57 C56 P4 123.8(2) . .
C61 C56 P4 117.1(2) . .
C58 C57 C56 120.5(3) . .
C58 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
C59 C58 C57 120.3(3) . .
C59 C58 H58 119.9 . .
C57 C58 H58 119.9 . .
C60 C59 C58 119.9(3) . .
C60 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
C59 C60 C61 120.1(3) . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C60 C61 C56 120.3(3) . .
C60 C61 H61 119.9 . .
C56 C61 H61 119.9 . .
F3 B1 F1 111.0(3) . .
F3 B1 F4 110.7(3) . .
F1 B1 F4 108.5(3) . .
F3 B1 F2 110.6(3) . .
F1 B1 F2 107.0(3) . .
F4 B1 F2 108.9(3) . .
Cl2 C1C Cl1 109.1(4) . .
Cl2 C1C H1C1 109.9 . .
Cl1 C1C H1C1 109.9 . .
Cl2 C1C H1C2 109.9 . .
Cl1 C1C H1C2 109.9 . .
H1C1 C1C H1C2 108.3 . .
Cl1' C1C' Cl2' 106.2(8) . .
Cl1' C1C' H1C3 110.5 . .
Cl2' C1C' H1C3 110.5 . .
Cl1' C1C' H1C4 110.5 . .
Cl2' C1C' H1C4 110.5 . .
H1C3 C1C' H1C4 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.007(2) .
Cu1 N11 2.169(2) .
Cu1 P3 2.1946(8) .
Cu1 P1 2.2354(8) .
Cu2 N3 2.058(2) 3_666
Cu2 N2 2.204(2) .
Cu2 P2 2.2940(8) .
Cu2 P4 2.3037(8) .
P1 C13 1.815(3) .
P1 C19 1.824(3) .
P1 C12 1.853(3) .
P2 C25 1.834(3) .
P2 C31 1.841(3) .
P2 C12 1.842(3) .
P3 C38 1.820(3) .
P3 C44 1.822(3) .
P3 C37 1.846(3) .
P4 C50 1.827(3) .
P4 C56 1.840(3) .
P4 C37 1.850(3) .
N1 N2 1.326(3) .
N1 C5 1.336(3) .
N2 N3 1.332(3) .
N3 N4 1.349(3) .
N3 Cu2 2.058(2) 3_666
N4 C5 1.326(3) .
C5 C6 1.458(4) .
C6 N11 1.354(4) .
C6 C7 1.383(4) .
C7 C8 1.380(4) .
C7 H7 0.9500 .
C8 C9 1.370(5) .
C8 H8 0.9500 .
C9 C10 1.384(4) .
C9 H9 0.9500 .
C10 N11 1.331(4) .
C10 H10 0.9500 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.383(4) .
C13 C18 1.393(4) .
C14 C15 1.384(5) .
C14 H14 0.9500 .
C15 C16 1.371(5) .
C15 H15 0.9500 .
C16 C17 1.381(5) .
C16 H16 0.9500 .
C17 C18 1.383(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.391(5) .
C19 C20 1.398(5) .
C20 C21 1.388(5) .
C20 H20 0.9500 .
C21 C22 1.372(7) .
C21 H21 0.9500 .
C22 C23 1.371(7) .
C22 H22 0.9500 .
C23 C24 1.396(5) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C26 1.391(4) .
C25 C30 1.393(4) .
C26 C27 1.396(4) .
C26 H26 0.9500 .
C27 C28 1.377(5) .
C27 H27 0.9500 .
C28 C29 1.384(5) .
C28 H28 0.9500 .
C29 C30 1.386(5) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.382(5) .
C31 C32 1.386(4) .
C32 C33 1.393(5) .
C32 H32 0.9500 .
C33 C34 1.371(6) .
C33 H33 0.9500 .
C34 C35 1.385(6) .
C34 H34 0.9500 .
C35 C36 1.394(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C43 1.388(4) .
C38 C39 1.399(4) .
C39 C40 1.386(4) .
C39 H39 0.9500 .
C40 C41 1.385(5) .
C40 H40 0.9500 .
C41 C42 1.385(4) .
C41 H41 0.9500 .
C42 C43 1.390(4) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.383(4) .
C44 C49 1.399(4) .
C45 C46 1.394(4) .
C45 H45 0.9500 .
C46 C47 1.372(5) .
C46 H46 0.9500 .
C47 C48 1.391(5) .
C47 H47 0.9500 .
C48 C49 1.384(4) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C55 1.388(4) .
C50 C51 1.398(4) .
C51 C52 1.383(4) .
C51 H51 0.9500 .
C52 C53 1.386(5) .
C52 H52 0.9500 .
C53 C54 1.377(5) .
C53 H53 0.9500 .
C54 C55 1.394(4) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.392(4) .
C56 C61 1.396(4) .
C57 C58 1.386(4) .
C57 H57 0.9500 .
C58 C59 1.385(4) .
C58 H58 0.9500 .
C59 C60 1.382(4) .
C59 H59 0.9500 .
C60 C61 1.393(4) .
C60 H60 0.9500 .
C61 H61 0.9500 .
B1 F3 1.370(4) .
B1 F1 1.371(4) .
B1 F4 1.383(4) .
B1 F2 1.393(4) .
C1C Cl2 1.735(6) .
C1C Cl1 1.741(6) .
C1C H1C1 0.9900 .
C1C H1C2 0.9900 .
C1C' Cl1' 1.717(8) .
C1C' Cl2' 1.730(9) .
C1C' H1C3 0.9900 .
C1C' H1C4 0.9900 .
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
C10 H10 Cl2 0.95 2.86 3.561(4) 131.7 2_746
C12 H12B Cl2 0.99 2.96 3.660(3) 128.4 3_766
C18 H18 Cl1' 0.95 2.53 3.381(11) 149.9 3_766
C36 H36 N4 0.95 2.37 3.218(4) 149.0 3_666
C51 H51 F1 0.95 2.62 3.297(4) 128.7 2_656
C55 H55 N2 0.95 2.59 3.343(4) 136.3 .
C57 H57 F2 0.95 2.57 3.505(4) 168.0 2_656
C61 H61 N4 0.95 2.36 3.284(4) 164.3 3_666
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_4
C5 N1 N2 N3 1.4(3) . .
Cu1 N1 N2 N3 172.92(19) . .
C5 N1 N2 Cu2 -178.56(16) . .
Cu1 N1 N2 Cu2 -7.0(3) . .
N1 N2 N3 N4 -1.0(3) . .
Cu2 N2 N3 N4 178.9(2) . .
N1 N2 N3 Cu2 175.00(16) . 3_666
Cu2 N2 N3 Cu2 -5.1(4) . 3_666
N2 N3 N4 C5 0.2(3) . .
Cu2 N3 N4 C5 -175.99(17) 3_666 .
N3 N4 C5 N1 0.7(3) . .
N3 N4 C5 C6 -177.6(3) . .
N2 N1 C5 N4 -1.3(3) . .
Cu1 N1 C5 N4 -175.00(17) . .
N2 N1 C5 C6 177.2(2) . .
Cu1 N1 C5 C6 3.5(3) . .
N4 C5 C6 N11 -179.9(3) . .
N1 C5 C6 N11 1.9(4) . .
N4 C5 C6 C7 1.3(5) . .
N1 C5 C6 C7 -176.8(3) . .
N11 C6 C7 C8 0.5(5) . .
C5 C6 C7 C8 179.1(3) . .
C6 C7 C8 C9 -0.2(5) . .
C7 C8 C9 C10 0.1(5) . .
C8 C9 C10 N11 -0.4(5) . .
C9 C10 N11 C6 0.7(4) . .
C9 C10 N11 Cu1 -171.7(2) . .
C7 C6 N11 C10 -0.7(4) . .
C5 C6 N11 C10 -179.5(2) . .
C7 C6 N11 Cu1 172.9(2) . .
C5 C6 N11 Cu1 -5.9(3) . .
C25 P2 C12 P1 79.35(18) . .
C31 P2 C12 P1 -175.20(17) . .
Cu2 P2 C12 P1 -48.4(2) . .
C13 P1 C12 P2 -120.27(17) . .
C19 P1 C12 P2 131.70(17) . .
Cu1 P1 C12 P2 14.6(2) . .
C19 P1 C13 C14 -126.1(3) . .
C12 P1 C13 C14 127.6(3) . .
Cu1 P1 C13 C14 -7.2(3) . .
C19 P1 C13 C18 55.2(3) . .
C12 P1 C13 C18 -51.2(3) . .
Cu1 P1 C13 C18 174.1(2) . .
C18 C13 C14 C15 0.6(5) . .
P1 C13 C14 C15 -178.2(3) . .
C13 C14 C15 C16 -1.1(6) . .
C14 C15 C16 C17 0.7(7) . .
C15 C16 C17 C18 0.4(6) . .
C16 C17 C18 C13 -0.9(5) . .
C14 C13 C18 C17 0.4(5) . .
P1 C13 C18 C17 179.2(3) . .
C13 P1 C19 C24 34.6(3) . .
C12 P1 C19 C24 142.7(3) . .
Cu1 P1 C19 C24 -92.1(3) . .
C13 P1 C19 C20 -155.4(2) . .
C12 P1 C19 C20 -47.2(3) . .
Cu1 P1 C19 C20 78.0(2) . .
C24 C19 C20 C21 -0.1(5) . .
P1 C19 C20 C21 -170.4(3) . .
C19 C20 C21 C22 0.5(5) . .
C20 C21 C22 C23 -0.9(7) . .
C21 C22 C23 C24 1.0(7) . .
C20 C19 C24 C23 0.1(5) . .
P1 C19 C24 C23 170.4(3) . .
C22 C23 C24 C19 -0.6(6) . .
C31 P2 C25 C26 -106.2(3) . .
C12 P2 C25 C26 -2.5(3) . .
Cu2 P2 C25 C26 128.9(2) . .
C31 P2 C25 C30 73.8(3) . .
C12 P2 C25 C30 177.6(2) . .
Cu2 P2 C25 C30 -51.1(2) . .
C30 C25 C26 C27 0.1(4) . .
P2 C25 C26 C27 -179.9(2) . .
C25 C26 C27 C28 0.3(5) . .
C26 C27 C28 C29 -0.7(5) . .
C27 C28 C29 C30 0.6(5) . .
C28 C29 C30 C25 -0.2(5) . .
C26 C25 C30 C29 -0.2(5) . .
P2 C25 C30 C29 179.8(3) . .
C25 P2 C31 C36 -102.5(3) . .
C12 P2 C31 C36 150.4(3) . .
Cu2 P2 C31 C36 21.0(3) . .
C25 P2 C31 C32 80.8(3) . .
C12 P2 C31 C32 -26.3(3) . .
Cu2 P2 C31 C32 -155.7(2) . .
C36 C31 C32 C33 -2.0(5) . .
P2 C31 C32 C33 174.7(3) . .
C31 C32 C33 C34 0.2(6) . .
C32 C33 C34 C35 1.6(7) . .
C33 C34 C35 C36 -1.5(7) . .
C32 C31 C36 C35 2.0(6) . .
P2 C31 C36 C35 -174.8(4) . .
C34 C35 C36 C31 -0.3(7) . .
C38 P3 C37 P4 -84.05(16) . .
C44 P3 C37 P4 168.50(14) . .
Cu1 P3 C37 P4 43.51(16) . .
C50 P4 C37 P3 69.29(16) . .
C56 P4 C37 P3 174.29(14) . .
Cu2 P4 C37 P3 -58.35(16) . .
C44 P3 C38 C43 -137.0(2) . .
C37 P3 C38 C43 114.1(2) . .
Cu1 P3 C38 C43 -15.0(2) . .
C44 P3 C38 C39 44.2(2) . .
C37 P3 C38 C39 -64.7(2) . .
Cu1 P3 C38 C39 166.17(19) . .
C43 C38 C39 C40 0.7(4) . .
P3 C38 C39 C40 179.5(2) . .
C38 C39 C40 C41 0.1(4) . .
C39 C40 C41 C42 -1.1(5) . .
C40 C41 C42 C43 1.3(5) . .
C39 C38 C43 C42 -0.5(4) . .
P3 C38 C43 C42 -179.3(2) . .
C41 C42 C43 C38 -0.5(4) . .
C38 P3 C44 C45 -140.4(2) . .
C37 P3 C44 C45 -32.4(3) . .
Cu1 P3 C44 C45 95.8(2) . .
C38 P3 C44 C49 49.2(2) . .
C37 P3 C44 C49 157.2(2) . .
Cu1 P3 C44 C49 -74.6(2) . .
C49 C44 C45 C46 1.2(4) . .
P3 C44 C45 C46 -169.1(2) . .
C44 C45 C46 C47 -0.7(5) . .
C45 C46 C47 C48 0.0(5) . .
C46 C47 C48 C49 0.3(5) . .
C47 C48 C49 C44 0.2(5) . .
C45 C44 C49 C48 -0.9(4) . .
P3 C44 C49 C48 169.9(2) . .
C56 P4 C50 C55 114.7(2) . .
C37 P4 C50 C55 -139.9(2) . .
Cu2 P4 C50 C55 -9.7(2) . .
C56 P4 C50 C51 -63.3(2) . .
C37 P4 C50 C51 42.1(2) . .
Cu2 P4 C50 C51 172.38(19) . .
C55 C50 C51 C52 -0.4(4) . .
P4 C50 C51 C52 177.5(2) . .
C50 C51 C52 C53 1.3(4) . .
C51 C52 C53 C54 -1.8(5) . .
C52 C53 C54 C55 1.4(5) . .
C51 C50 C55 C54 0.0(4) . .
P4 C50 C55 C54 -178.0(2) . .
C53 C54 C55 C50 -0.5(5) . .
C50 P4 C56 C57 70.8(2) . .
C37 P4 C56 C57 -36.8(3) . .
Cu2 P4 C56 C57 -165.9(2) . .
C50 P4 C56 C61 -103.9(2) . .
C37 P4 C56 C61 148.4(2) . .
Cu2 P4 C56 C61 19.3(2) . .
C61 C56 C57 C58 1.5(4) . .
P4 C56 C57 C58 -173.2(2) . .
C56 C57 C58 C59 0.2(4) . .
C57 C58 C59 C60 -1.3(5) . .
C58 C59 C60 C61 0.8(5) . .
C59 C60 C61 C56 0.9(5) . .
C57 C56 C61 C60 -2.0(4) . .
P4 C56 C61 C60 173.1(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168348763
