#------------------------------------------------------------------------------
#$Date: 2023-02-28 12:24:51 +0200 (Tue, 28 Feb 2023) $
#$Revision: 281171 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062329.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_7062329
loop_
_publ_author_name
'Tong, Jin'
'Zhao, Li-Rong'
'Zhang, Jin'
'Wang, Xia-Yan'
'Yu, Yan-Min'
'Yu, Shu-Yan'
_publ_section_title
;
 Heteroleptic copper(i) complexes bearing functionalized
 1H-pyrazole-bipyridine ligands: synthesis, photophysical properties,
 crystal structures, and applications in halogen sensing
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4374
_journal_page_last               4385
_journal_paper_doi               10.1039/D2NJ05408F
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C52 H40 Cu N6 O P2, B F4, C2 H3 N'
_chemical_formula_sum            'C54 H43 B Cu F4 N7 O P2'
_chemical_formula_weight         1018.24
_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   mixed
_audit_creation_date             2022-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-08 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.899(7)
_cell_angle_beta                 106.846(8)
_cell_angle_gamma                95.370(7)
_cell_formula_units_Z            2
_cell_length_a                   11.148(2)
_cell_length_b                   14.447(3)
_cell_length_c                   16.185(4)
_cell_measurement_reflns_used    8643
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      53.977
_cell_measurement_theta_min      2.505
_cell_volume                     2460.7(9)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28161
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.506
_diffrn_reflns_theta_min         2.505
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1518 before and 0.0907 after correction.
The Ratio of minimum to maximum transmission is 0.6315.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9018
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0546
_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)+(0.0844P)²+0.5179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7420
_reflns_number_total             9018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj05408f2.cif
_cod_data_source_block           tj
_cod_original_cell_volume        2460.6(9)
_cod_database_code               7062329
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C54) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N7) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C5(H5), C55(H55), C4(H4), C6(H6A), C7(H7), C10(H10), C11(H11),
 C13(H13), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
3.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cu1 Cu 0.62834(4) 0.24551(3) 0.25153(2) 0.03477(16) Uani 1 1 d . . . . .
P1 P 0.70151(7) 0.39395(5) 0.23864(5) 0.0367(2) Uani 1 1 d . . . . .
P2 P 0.46849(7) 0.23598(5) 0.31095(5) 0.0381(2) Uani 1 1 d . . . . .
O1 O 0.6260(2) 0.40424(15) 0.40257(14) 0.0482(5) Uani 1 1 d . . . . .
N2 N 1.0746(3) 0.1984(3) 0.6660(2) 0.0647(9) Uani 1 1 d . . . . .
C2 C 0.9730(4) 0.1866(3) 0.5951(2) 0.0572(9) Uani 1 1 d . . . . .
H2A H 0.889677 0.197388 0.593524 0.069 Uiso 1 1 calc R U . . .
N3 N 0.7754(2) 0.17453(16) 0.31201(14) 0.0358(5) Uani 1 1 d . . . . .
N4 N 0.6338(2) 0.15317(15) 0.14467(14) 0.0329(5) Uani 1 1 d . . . . .
C5 C 0.4295(3) 0.1495(2) -0.13362(19) 0.0462(7) Uani 1 1 d . . . . .
H5 H 0.395101 0.193192 -0.101905 0.055 Uiso 1 1 calc R U . . .
N6 N 0.3936(3) 0.1258(2) -0.22062(17) 0.0530(7) Uani 1 1 d . . . . .
N1 N 1.1800(3) 0.1776(3) 0.6479(2) 0.0734(10) Uani 1 1 d . . . . .
C55 C 1.1423(3) 0.1518(3) 0.5623(2) 0.0623(10) Uani 1 1 d . . . . .
H55 H 1.196565 0.132743 0.529829 0.075 Uiso 1 1 calc R U . . .
C3 C 1.0121(3) 0.1562(2) 0.5252(2) 0.0507(8) Uani 1 1 d . . . . .
C4 C 0.8435(3) 0.1889(2) 0.39672(18) 0.0409(7) Uani 1 1 d . . . . .
H4 H 0.826269 0.237921 0.433753 0.049 Uiso 1 1 calc R U . . .
C1 C 0.9380(3) 0.1356(2) 0.43271(19) 0.0454(7) Uani 1 1 d . . . . .
C6 C 0.9582(3) 0.0634(2) 0.3768(2) 0.0528(8) Uani 1 1 d . . . . .
H6A H 1.020721 0.024288 0.398800 0.063 Uiso 1 1 calc R U . . .
C7 C 0.8890(3) 0.0475(2) 0.2901(2) 0.0490(8) Uani 1 1 d . . . . .
H7 H 0.903448 -0.002015 0.252165 0.059 Uiso 1 1 calc R U . . .
C8 C 0.7976(3) 0.1049(2) 0.25873(18) 0.0361(6) Uani 1 1 d . . . . .
C9 C 0.7255(3) 0.09690(19) 0.16530(18) 0.0347(6) Uani 1 1 d . . . . .
C10 C 0.7526(3) 0.0388(2) 0.10149(19) 0.0441(7) Uani 1 1 d . . . . .
H10 H 0.815832 -0.001422 0.117346 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6883(3) 0.0392(2) 0.0152(2) 0.0456(7) Uani 1 1 d . . . . .
H11 H 0.707660 -0.000315 -0.028510 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5950(3) 0.0970(2) -0.00820(18) 0.0353(6) Uani 1 1 d . . . . .
C13 C 0.5709(3) 0.15120(19) 0.06026(17) 0.0347(6) Uani 1 1 d . . . . .
H13 H 0.504986 0.189478 0.045928 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5252(3) 0.0985(2) -0.09956(18) 0.0379(6) Uani 1 1 d . . . . .
C15 C 0.5382(3) 0.0455(3) -0.17352(19) 0.0503(8) Uani 1 1 d . . . . .
H15 H 0.598281 0.002543 -0.170959 0.060 Uiso 1 1 calc R U . . .
N16 N 0.4584(3) 0.0614(2) -0.24669(17) 0.0577(7) Uani 1 1 d . . . . .
C17 C 0.5088(3) 0.1987(2) 0.4189(2) 0.0470(8) Uani 1 1 d . . . . .
C18 C 0.4716(4) 0.2421(3) 0.4868(2) 0.0661(10) Uani 1 1 d . . . . .
H18 H 0.424911 0.293970 0.478605 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5041(5) 0.2082(3) 0.5671(3) 0.0844(14) Uani 1 1 d . . . . .
H19 H 0.478127 0.236804 0.613529 0.101 Uiso 1 1 calc R U . . .
C20 C 0.5728(5) 0.1344(3) 0.5799(3) 0.0834(15) Uani 1 1 d . . . . .
H20 H 0.595349 0.112912 0.635215 0.100 Uiso 1 1 calc R U . . .
C21 C 0.6093(4) 0.0915(3) 0.5133(3) 0.0728(12) Uani 1 1 d . . . . .
H21 H 0.656635 0.040086 0.522411 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5770(3) 0.1230(3) 0.4320(2) 0.0547(9) Uani 1 1 d . . . . .
H22 H 0.601613 0.092779 0.385679 0.066 Uiso 1 1 calc R U . . .
C23 C 0.3239(3) 0.1573(2) 0.25043(19) 0.0424(7) Uani 1 1 d . . . . .
C24 C 0.2739(3) 0.0847(2) 0.2856(2) 0.0547(8) Uani 1 1 d . . . . .
H24 H 0.310168 0.077812 0.345049 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1700(4) 0.0219(3) 0.2333(3) 0.0670(11) Uani 1 1 d . . . . .
H25 H 0.137891 -0.028841 0.257164 0.080 Uiso 1 1 calc R U . . .
C26 C 0.1144(3) 0.0327(3) 0.1485(3) 0.0675(11) Uani 1 1 d . . . . .
H26 H 0.042825 -0.009604 0.114009 0.081 Uiso 1 1 calc R U . . .
C27 C 0.1619(3) 0.1051(3) 0.1129(2) 0.0590(9) Uani 1 1 d . . . . .
H27 H 0.122852 0.112761 0.053944 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2675(3) 0.1670(2) 0.1636(2) 0.0489(8) Uani 1 1 d . . . . .
H28 H 0.301103 0.215989 0.138531 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4134(3) 0.3501(2) 0.3266(2) 0.0444(7) Uani 1 1 d . . . . .
C30 C 0.2890(3) 0.3666(3) 0.2927(2) 0.0535(8) Uani 1 1 d . . . . .
H30 H 0.224430 0.315598 0.266061 0.064 Uiso 1 1 calc R U . . .
C31 C 0.2589(4) 0.4579(3) 0.2978(3) 0.0665(10) Uani 1 1 d . . . . .
H31 H 0.173948 0.469163 0.273857 0.080 Uiso 1 1 calc R U . . .
C32 C 0.3523(4) 0.5324(3) 0.3377(3) 0.0685(11) Uani 1 1 d . . . . .
H32 H 0.331002 0.594600 0.340692 0.082 Uiso 1 1 calc R U . . .
C33 C 0.4755(4) 0.5171(2) 0.3729(2) 0.0606(9) Uani 1 1 d . . . . .
H33 H 0.539354 0.568200 0.400959 0.073 Uiso 1 1 calc R U . . .
C34 C 0.5051(3) 0.4265(2) 0.36702(19) 0.0462(7) Uani 1 1 d . . . . .
C35 C 0.7808(3) 0.4721(2) 0.3412(2) 0.0439(7) Uani 1 1 d . . . . .
C36 C 0.8926(3) 0.5336(2) 0.3549(2) 0.0561(9) Uani 1 1 d . . . . .
H36 H 0.931566 0.535381 0.309994 0.067 Uiso 1 1 calc R U . . .
C37 C 0.9463(4) 0.5916(3) 0.4334(3) 0.0716(12) Uani 1 1 d . . . . .
H37 H 1.021743 0.632655 0.441703 0.086 Uiso 1 1 calc R U . . .
C38 C 0.8918(4) 0.5904(3) 0.4989(3) 0.0779(13) Uani 1 1 d . . . . .
H38 H 0.928303 0.631433 0.551958 0.093 Uiso 1 1 calc R U . . .
C39 C 0.7840(4) 0.5295(3) 0.4877(2) 0.0690(11) Uani 1 1 d . . . . .
H39 H 0.746625 0.527887 0.533454 0.083 Uiso 1 1 calc R U . . .
C40 C 0.7301(3) 0.4708(2) 0.4101(2) 0.0495(8) Uani 1 1 d . . . . .
C41 C 0.8187(3) 0.4017(2) 0.1796(2) 0.0424(7) Uani 1 1 d . . . . .
C42 C 0.8444(3) 0.4798(3) 0.1403(2) 0.0571(9) Uani 1 1 d . . . . .
H42 H 0.798310 0.531739 0.142036 0.069 Uiso 1 1 calc R U . . .
C43 C 0.9371(4) 0.4815(3) 0.0989(3) 0.0696(11) Uani 1 1 d . . . . .
H43 H 0.956497 0.535805 0.074293 0.084 Uiso 1 1 calc R U . . .
C44 C 1.0009(4) 0.4062(3) 0.0928(3) 0.0692(11) Uani 1 1 d . . . . .
H44 H 1.063414 0.407846 0.063421 0.083 Uiso 1 1 calc R U . . .
C45 C 0.9745(4) 0.3277(3) 0.1294(3) 0.0668(10) Uani 1 1 d . . . . .
H45 H 1.017572 0.274673 0.124469 0.080 Uiso 1 1 calc R U . . .
C46 C 0.8846(3) 0.3264(2) 0.1737(2) 0.0537(8) Uani 1 1 d . . . . .
H46 H 0.868365 0.272819 0.200189 0.064 Uiso 1 1 calc R U . . .
C47 C 0.5806(3) 0.4607(2) 0.18122(19) 0.0413(7) Uani 1 1 d . . . . .
C48 C 0.4770(3) 0.4110(2) 0.1161(2) 0.0529(8) Uani 1 1 d . . . . .
H48 H 0.470449 0.344568 0.105705 0.063 Uiso 1 1 calc R U . . .
C49 C 0.3838(4) 0.4563(3) 0.0665(3) 0.0677(11) Uani 1 1 d . . . . .
H49 H 0.313872 0.421430 0.022309 0.081 Uiso 1 1 calc R U . . .
C50 C 0.3932(4) 0.5524(3) 0.0818(3) 0.0766(12) Uani 1 1 d . . . . .
H50 H 0.330929 0.584564 0.047009 0.092 Uiso 1 1 calc R U . . .
C51 C 0.4929(4) 0.6020(3) 0.1475(3) 0.0792(13) Uani 1 1 d . . . . .
H51 H 0.496952 0.668258 0.159040 0.095 Uiso 1 1 calc R U . . .
C52 C 0.5872(4) 0.5576(2) 0.1969(3) 0.0606(9) Uani 1 1 d . . . . .
H52 H 0.656203 0.593110 0.241408 0.073 Uiso 1 1 calc R U . . .
F00B F 0.0889(3) 0.15066(18) -0.1330(2) 0.1140(11) Uani 1 1 d . . . . .
F00W F 0.0860(3) 0.2877(3) -0.0546(2) 0.1342(13) Uani 1 1 d . . . . .
F006 F 0.1890(3) 0.2789(2) -0.15155(18) 0.1007(9) Uani 1 1 d . . . . .
F008 F 0.2597(2) 0.2212(2) -0.02540(15) 0.0947(9) Uani 1 1 d . . . . .
B01U B 0.1527(4) 0.2334(3) -0.0891(3) 0.0545(10) Uani 1 1 d . . . . .
N7 N 0.8597(6) 0.2987(5) -0.2661(4) 0.141(2) Uani 1 1 d . U . A 1
C53 C 0.7928(7) 0.2472(6) -0.1396(5) 0.143(3) Uani 1 1 d . U . . .
H53A H 0.700646 0.233015 -0.155805 0.215 Uiso 1 1 calc R U . B 1
H53B H 0.821864 0.299709 -0.092155 0.215 Uiso 1 1 calc R U . B 1
H53C H 0.831605 0.191874 -0.120311 0.215 Uiso 1 1 calc R U . B 1
C54 C 0.8275(6) 0.2712(5) -0.2113(5) 0.1115(18) Uani 1 1 d . U . A 1
H6 H 0.330(4) 0.148(3) -0.258(3) 0.062(11) Uiso 1 1 d . . . . .
H2 H 1.068(5) 0.221(4) 0.717(3) 0.098(17) Uiso 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 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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
P2 Cu1 P1 114.53(3) . . ?
N3 Cu1 P1 111.00(7) . . ?
N3 Cu1 P2 112.98(7) . . ?
N3 Cu1 N4 80.15(9) . . ?
N4 Cu1 P1 109.60(7) . . ?
N4 Cu1 P2 123.59(7) . . ?
C35 P1 Cu1 116.26(10) . . ?
C41 P1 Cu1 114.89(10) . . ?
C41 P1 C35 102.74(14) . . ?
C47 P1 Cu1 114.62(10) . . ?
C47 P1 C35 102.98(14) . . ?
C47 P1 C41 103.63(14) . . ?
C17 P2 Cu1 114.77(11) . . ?
C17 P2 C23 103.19(14) . . ?
C17 P2 C29 104.32(15) . . ?
C23 P2 Cu1 117.61(10) . . ?
C29 P2 Cu1 111.56(10) . . ?
C29 P2 C23 103.95(14) . . ?
C34 O1 C40 119.0(2) . . ?
C2 N2 N1 112.9(3) . . ?
C2 N2 H2 120(3) . . ?
N1 N2 H2 127(3) . . ?
N2 C2 H2A 126.4 . . ?
N2 C2 C3 107.1(4) . . ?
C3 C2 H2A 126.4 . . ?
C4 N3 Cu1 126.9(2) . . ?
C8 N3 Cu1 113.74(17) . . ?
C8 N3 C4 119.3(2) . . ?
C9 N4 Cu1 113.07(17) . . ?
C13 N4 Cu1 128.70(19) . . ?
C13 N4 C9 117.7(2) . . ?
N6 C5 H5 126.6 . . ?
N6 C5 C14 106.8(3) . . ?
C14 C5 H5 126.6 . . ?
C5 N6 H6 124(3) . . ?
N16 N6 C5 113.2(3) . . ?
N16 N6 H6 122(2) . . ?
C55 N1 N2 104.2(3) . . ?
N1 C55 H55 124.0 . . ?
N1 C55 C3 111.9(4) . . ?
C3 C55 H55 124.0 . . ?
C2 C3 C55 103.9(3) . . ?
C2 C3 C1 128.6(3) . . ?
C55 C3 C1 127.5(3) . . ?
N3 C4 H4 118.4 . . ?
N3 C4 C1 123.2(3) . . ?
C1 C4 H4 118.4 . . ?
C4 C1 C3 120.9(3) . . ?
C6 C1 C3 122.6(3) . . ?
C6 C1 C4 116.6(3) . . ?
C1 C6 H6A 119.5 . . ?
C7 C6 C1 121.0(3) . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 119.0(3) . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 121.0(3) . . ?
N3 C8 C9 116.6(2) . . ?
C7 C8 C9 122.3(3) . . ?
N4 C9 C8 116.0(2) . . ?
N4 C9 C10 121.2(2) . . ?
C10 C9 C8 122.7(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 116.1(3) . . ?
C11 C12 C14 121.1(3) . . ?
C13 C12 C14 122.8(3) . . ?
N4 C13 C12 124.8(3) . . ?
N4 C13 H13 117.6 . . ?
C12 C13 H13 117.6 . . ?
C5 C14 C12 128.6(3) . . ?
C5 C14 C15 103.4(3) . . ?
C15 C14 C12 128.0(3) . . ?
C14 C15 H15 123.5 . . ?
N16 C15 C14 113.0(3) . . ?
N16 C15 H15 123.5 . . ?
C15 N16 N6 103.6(3) . . ?
C18 C17 P2 122.4(3) . . ?
C22 C17 P2 117.8(3) . . ?
C22 C17 C18 119.8(3) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(4) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(4) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.9(4) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 P2 122.9(2) . . ?
C24 C23 C28 118.9(3) . . ?
C28 C23 P2 118.1(2) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.4(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 P2 124.1(2) . . ?
C30 C29 C34 118.4(3) . . ?
C34 C29 P2 117.2(2) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.5 . . ?
C32 C33 C34 119.0(4) . . ?
C34 C33 H33 120.5 . . ?
O1 C34 C29 115.1(3) . . ?
C33 C34 O1 123.0(3) . . ?
C33 C34 C29 121.8(3) . . ?
C36 C35 P1 123.6(3) . . ?
C40 C35 P1 119.3(2) . . ?
C40 C35 C36 117.1(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(4) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 O1 119.1(3) . . ?
C39 C40 O1 119.1(3) . . ?
C39 C40 C35 121.7(3) . . ?
C42 C41 P1 123.3(3) . . ?
C46 C41 P1 118.1(2) . . ?
C46 C41 C42 118.6(3) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(4) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 120.9(3) . . ?
C41 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 P1 117.5(2) . . ?
C52 C47 P1 124.0(3) . . ?
C52 C47 C48 118.5(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.4(3) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(3) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 119.9(4) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.3(4) . . ?
C52 C51 H51 119.3 . . ?
C47 C52 H52 120.2 . . ?
C51 C52 C47 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
F00B B01U F006 104.4(3) . . ?
F00B B01U F008 111.5(3) . . ?
F00W B01U F00B 115.0(4) . . ?
F00W B01U F006 108.2(4) . . ?
F00W B01U F008 109.2(4) . . ?
F008 B01U F006 108.3(3) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
N7 C54 C53 174.0(8) . . ?
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 P1 2.2741(9) . ?
Cu1 P2 2.2570(9) . ?
Cu1 N3 2.071(2) . ?
Cu1 N4 2.092(2) . ?
P1 C35 1.841(3) . ?
P1 C41 1.831(3) . ?
P1 C47 1.820(3) . ?
P2 C17 1.824(3) . ?
P2 C23 1.834(3) . ?
P2 C29 1.831(3) . ?
O1 C34 1.386(4) . ?
O1 C40 1.404(4) . ?
N2 C2 1.341(4) . ?
N2 N1 1.343(5) . ?
N2 H2 0.87(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.372(5) . ?
N3 C4 1.345(3) . ?
N3 C8 1.345(4) . ?
N4 C9 1.354(3) . ?
N4 C13 1.339(3) . ?
C5 H5 0.9500 . ?
C5 N6 1.345(4) . ?
C5 C14 1.369(4) . ?
N6 N16 1.337(4) . ?
N6 H6 0.89(4) . ?
N1 C55 1.327(5) . ?
C55 H55 0.9500 . ?
C55 C3 1.411(5) . ?
C3 C1 1.469(4) . ?
C4 H4 0.9500 . ?
C4 C1 1.390(4) . ?
C1 C6 1.387(5) . ?
C6 H6A 0.9500 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 C9 1.479(4) . ?
C9 C10 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 C13 1.395(4) . ?
C12 C14 1.461(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.404(4) . ?
C15 H15 0.9500 . ?
C15 N16 1.315(4) . ?
C17 C18 1.394(5) . ?
C17 C22 1.389(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 C28 1.391(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 C34 1.394(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.391(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(5) . ?
C35 C36 1.409(4) . ?
C35 C40 1.390(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.367(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(5) . ?
C41 C42 1.397(5) . ?
C41 C46 1.379(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.394(4) . ?
C47 C52 1.388(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.374(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(5) . ?
C52 H52 0.9500 . ?
F00B B01U 1.347(5) . ?
F00W B01U 1.319(5) . ?
F006 B01U 1.393(5) . ?
F008 B01U 1.371(5) . ?
N7 C54 1.142(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.391(9) . ?
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
Cu1 P1 C35 C36 137.6(3) . . . . ?
Cu1 P1 C35 C40 -41.7(3) . . . . ?
Cu1 P1 C41 C42 158.4(3) . . . . ?
Cu1 P1 C41 C46 -21.4(3) . . . . ?
Cu1 P1 C47 C48 -31.2(3) . . . . ?
Cu1 P1 C47 C52 150.5(3) . . . . ?
Cu1 P2 C17 C18 136.1(3) . . . . ?
Cu1 P2 C17 C22 -45.1(3) . . . . ?
Cu1 P2 C23 C24 123.1(3) . . . . ?
Cu1 P2 C23 C28 -52.2(3) . . . . ?
Cu1 P2 C29 C30 124.3(3) . . . . ?
Cu1 P2 C29 C34 -48.6(3) . . . . ?
Cu1 N3 C4 C1 177.6(2) . . . . ?
Cu1 N3 C8 C7 -176.8(2) . . . . ?
Cu1 N3 C8 C9 6.6(3) . . . . ?
Cu1 N4 C9 C8 4.6(3) . . . . ?
Cu1 N4 C9 C10 -172.7(2) . . . . ?
Cu1 N4 C13 C12 169.1(2) . . . . ?
P1 C35 C36 C37 179.0(3) . . . . ?
P1 C35 C40 O1 5.5(4) . . . . ?
P1 C35 C40 C39 -178.4(3) . . . . ?
P1 C41 C42 C43 178.2(3) . . . . ?
P1 C41 C46 C45 179.7(3) . . . . ?
P1 C47 C48 C49 -177.0(3) . . . . ?
P1 C47 C52 C51 177.5(3) . . . . ?
P2 C17 C18 C19 178.7(3) . . . . ?
P2 C17 C22 C21 -179.5(3) . . . . ?
P2 C23 C24 C25 -174.1(3) . . . . ?
P2 C23 C28 C27 175.9(3) . . . . ?
P2 C29 C30 C31 -171.3(3) . . . . ?
P2 C29 C34 O1 -9.4(4) . . . . ?
P2 C29 C34 C33 172.4(3) . . . . ?
N2 C2 C3 C55 0.0(4) . . . . ?
N2 C2 C3 C1 -178.2(3) . . . . ?
N2 N1 C55 C3 0.1(5) . . . . ?
C2 N2 N1 C55 -0.1(5) . . . . ?
C2 C3 C1 C4 36.1(5) . . . . ?
C2 C3 C1 C6 -144.3(4) . . . . ?
N3 C4 C1 C3 178.1(3) . . . . ?
N3 C4 C1 C6 -1.5(5) . . . . ?
N3 C8 C9 N4 -7.6(4) . . . . ?
N3 C8 C9 C10 169.6(3) . . . . ?
N4 C9 C10 C11 1.7(5) . . . . ?
C5 N6 N16 C15 -0.7(4) . . . . ?
C5 C14 C15 N16 -0.1(4) . . . . ?
N6 C5 C14 C12 -178.7(3) . . . . ?
N6 C5 C14 C15 -0.3(3) . . . . ?
N1 N2 C2 C3 0.0(5) . . . . ?
N1 C55 C3 C2 -0.1(5) . . . . ?
N1 C55 C3 C1 178.2(3) . . . . ?
C55 C3 C1 C4 -141.7(4) . . . . ?
C55 C3 C1 C6 37.8(5) . . . . ?
C3 C1 C6 C7 -178.4(3) . . . . ?
C4 N3 C8 C7 0.5(4) . . . . ?
C4 N3 C8 C9 -176.0(2) . . . . ?
C4 C1 C6 C7 1.2(5) . . . . ?
C1 C6 C7 C8 -0.1(5) . . . . ?
C6 C7 C8 N3 -0.8(5) . . . . ?
C6 C7 C8 C9 175.6(3) . . . . ?
C7 C8 C9 N4 175.9(3) . . . . ?
C7 C8 C9 C10 -6.9(4) . . . . ?
C8 N3 C4 C1 0.6(4) . . . . ?
C8 C9 C10 C11 -175.4(3) . . . . ?
C9 N4 C13 C12 -1.6(4) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C10 C11 C12 C13 -1.3(4) . . . . ?
C10 C11 C12 C14 -179.9(3) . . . . ?
C11 C12 C13 N4 2.5(4) . . . . ?
C11 C12 C14 C5 178.6(3) . . . . ?
C11 C12 C14 C15 0.6(5) . . . . ?
C12 C14 C15 N16 178.2(3) . . . . ?
C13 N4 C9 C8 176.7(2) . . . . ?
C13 N4 C9 C10 -0.6(4) . . . . ?
C13 C12 C14 C5 0.0(5) . . . . ?
C13 C12 C14 C15 -177.9(3) . . . . ?
C14 C5 N6 N16 0.7(4) . . . . ?
C14 C12 C13 N4 -178.9(3) . . . . ?
C14 C15 N16 N6 0.5(4) . . . . ?
C17 P2 C23 C24 -4.4(3) . . . . ?
C17 P2 C23 C28 -179.6(3) . . . . ?
C17 P2 C29 C30 -111.2(3) . . . . ?
C17 P2 C29 C34 75.8(3) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C18 C17 C22 C21 -0.7(5) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C21 C22 C17 0.6(6) . . . . ?
C22 C17 C18 C19 0.0(5) . . . . ?
C23 P2 C17 C18 -94.7(3) . . . . ?
C23 P2 C17 C22 84.1(3) . . . . ?
C23 P2 C29 C30 -3.4(3) . . . . ?
C23 P2 C29 C34 -176.3(2) . . . . ?
C23 C24 C25 C26 -2.1(6) . . . . ?
C24 C23 C28 C27 0.5(5) . . . . ?
C24 C25 C26 C27 1.3(6) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C23 -1.2(5) . . . . ?
C28 C23 C24 C25 1.2(5) . . . . ?
C29 P2 C17 C18 13.7(3) . . . . ?
C29 P2 C17 C22 -167.5(2) . . . . ?
C29 P2 C23 C24 -113.0(3) . . . . ?
C29 P2 C23 C28 71.7(3) . . . . ?
C29 C30 C31 C32 -0.9(6) . . . . ?
C30 C29 C34 O1 177.3(3) . . . . ?
C30 C29 C34 C33 -1.0(5) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
C32 C33 C34 O1 -178.3(3) . . . . ?
C32 C33 C34 C29 -0.2(5) . . . . ?
C34 O1 C40 C35 -89.1(4) . . . . ?
C34 O1 C40 C39 94.7(4) . . . . ?
C34 C29 C30 C31 1.5(5) . . . . ?
C35 P1 C41 C42 -74.3(3) . . . . ?
C35 P1 C41 C46 105.8(3) . . . . ?
C35 P1 C47 C48 -158.4(3) . . . . ?
C35 P1 C47 C52 23.3(3) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C36 C35 C40 O1 -173.8(3) . . . . ?
C36 C35 C40 C39 2.2(5) . . . . ?
C36 C37 C38 C39 1.4(7) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C38 C39 C40 O1 175.1(4) . . . . ?
C38 C39 C40 C35 -1.0(6) . . . . ?
C40 O1 C34 C29 152.7(3) . . . . ?
C40 O1 C34 C33 -29.0(4) . . . . ?
C40 C35 C36 C37 -1.7(5) . . . . ?
C41 P1 C35 C36 11.2(3) . . . . ?
C41 P1 C35 C40 -168.0(3) . . . . ?
C41 P1 C47 C48 94.8(3) . . . . ?
C41 P1 C47 C52 -83.5(3) . . . . ?
C41 C42 C43 C44 2.5(6) . . . . ?
C42 C41 C46 C45 -0.2(5) . . . . ?
C42 C43 C44 C45 -1.0(6) . . . . ?
C43 C44 C45 C46 -1.2(6) . . . . ?
C44 C45 C46 C41 1.7(6) . . . . ?
C46 C41 C42 C43 -1.9(5) . . . . ?
C47 P1 C35 C36 -96.2(3) . . . . ?
C47 P1 C35 C40 84.5(3) . . . . ?
C47 P1 C41 C42 32.6(3) . . . . ?
C47 P1 C41 C46 -147.2(3) . . . . ?
C47 C48 C49 C50 -0.1(6) . . . . ?
C48 C47 C52 C51 -0.8(6) . . . . ?
C48 C49 C50 C51 -1.8(7) . . . . ?
C49 C50 C51 C52 2.4(8) . . . . ?
C50 C51 C52 C47 -1.1(7) . . . . ?
C52 C47 C48 C49 1.5(5) . . . . ?
