#------------------------------------------------------------------------------
#$Date: 2022-10-26 01:44:52 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245710.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_7245710
loop_
_publ_author_name
'Li, Zi-Xi'
'Sun, Zhen-Zhou'
'Wang, Guo'
'Yang, Wei'
'Han, Hong-Liang'
'Yang, Yu-Ping'
'Li, Zhong-Feng'
'Dai, Lixiong'
'Yao, Yi-Shan'
'Jin, Qiong-Hua'
_publ_section_title
;
 Study on the luminescence properties of ionic [Cu(NN)(PP)]+ complexes:
 influence of ligands, counteranions and weak interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01177H
_journal_year                    2022
_chemical_formula_moiety         'Br, C43 H36 Cu N4 P2'
_chemical_formula_sum            'C43 H36 Br Cu N4 P2'
_chemical_formula_weight         814.15
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                89.5485(16)
_cell_angle_beta                 75.1425(17)
_cell_angle_gamma                88.0660(16)
_cell_formula_units_Z            2
_cell_length_a                   11.2631(2)
_cell_length_b                   12.6103(3)
_cell_length_c                   13.5574(3)
_cell_measurement_reflns_used    17225
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      74.1940
_cell_measurement_theta_min      4.5610
_cell_volume                     1860.13(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00   9.00   0.50    0.50    --    0.00 -19.00 -30.00  196
  2  ω    -89.00  29.00   0.50    0.50    --    0.00 -82.00  90.00  236
  3  ω     39.00  74.00   0.50    0.50    --    0.00  37.00  90.00   70
  4  ω      5.00  84.00   0.50    0.50    --    0.00  37.00 -60.00  158
  5  ω     -7.00  23.00   0.50    0.50    --    0.00  19.00-120.00   60
  6  ω     53.00  80.00   0.50    0.50    --   94.00 -77.00  30.00   54
  7  ω    133.00 183.00   0.50    0.50    --   94.00  43.00 -73.16  100
  8  ω      5.00  72.00   0.50    0.50    --   94.00 -15.00   0.00  134
  9  ω     32.00  90.00   0.50    0.50    --   94.00 -61.00  90.00  116
 10  ω     84.00 117.00   0.50    0.50    --   94.00 -82.00-120.00   66
 11  ω      6.00  35.00   0.50    0.50    --   94.00 -77.00  30.00   58
 12  ω     97.00 122.00   0.50    0.50    --   94.00 -82.00 -90.00   50
 13  ω     52.00 105.00   0.50    0.50    --   94.00 -61.00-120.00  106
 14  ω      5.00 106.00   0.50    0.50    --   94.00 -61.00-180.00  202
 15  ω      5.00 123.00   0.50    0.50    --   94.00 -82.00-180.00  236
 16  ω     86.00 177.00   0.50    0.50    --   94.00  15.00 -90.00  182
 17  ω      7.00  33.00   0.50    0.50    --   94.00 -82.00 -90.00   52
 18  ω     44.00  70.00   0.50    0.50    --   94.00 -82.00 -30.00   52
 19  ω     94.00 120.00   0.50    0.50    --   94.00 -82.00 -30.00   52
 20  ω    107.00 182.00   0.50    0.50    --   94.00  77.00 150.00  150
 21  ω      6.00 121.00   0.50    0.50    --   94.00 -82.00  90.00  230
 22  ω      5.00 123.00   0.50    0.50    --   94.00 -82.00   0.00  236
 23  ω      6.00  94.00   0.50    0.50    --   94.00 -15.00-120.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0163806000
_diffrn_orient_matrix_UB_12      0.0491298000
_diffrn_orient_matrix_UB_13      -0.1002662000
_diffrn_orient_matrix_UB_21      -0.0502666000
_diffrn_orient_matrix_UB_22      0.1039220000
_diffrn_orient_matrix_UB_23      0.0568109000
_diffrn_orient_matrix_UB_31      0.1313467000
_diffrn_orient_matrix_UB_32      0.0415728000
_diffrn_orient_matrix_UB_33      -0.0232441000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19796
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         4.063
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0710P)²+1.0250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6263
_reflns_number_total             6551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           szz-34
_cod_database_code               7245710
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cu1 C1 H1 N1 P1 Br1'
_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.
;
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C43(H43), C37(H37), C1(H1), C11(H11), C23(H23), C8(H8), C9(H9),
 C3(H3), C16(H16), C24(H24), C2(H2), C12(H12), C39(H39), C36(H36), C20(H20),
 C42(H42), C13(H13), C40(H40), C33(H33), C35(H35), C29(H29), C30(H30), C41(H41),
  C15(H15), C14(H14), C26(H26), C28(H28), C22(H22), C34(H34), C21(H21), C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.184
_oxdiff_exptl_absorpt_empirical_full_min 0.434
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
Br1 Br 1.16951(2) 0.69314(2) 0.25163(2) 0.03407(11) Uani 1 1 d . . . . .
Cu1 Cu 0.69562(3) 0.73795(2) 0.32051(2) 0.02265(11) Uani 1 1 d . . . . .
P2 P 0.77198(5) 0.66305(4) 0.16711(4) 0.02153(14) Uani 1 1 d . . . . .
P1 P 0.74681(5) 0.90719(4) 0.29869(4) 0.02236(14) Uani 1 1 d . . . . .
N2 N 0.52934(17) 0.70531(14) 0.42018(15) 0.0238(4) Uani 1 1 d . . . . .
N4 N 0.88015(18) 0.85512(15) 0.10447(14) 0.0242(4) Uani 1 1 d . . . . .
N1 N 0.76046(17) 0.67388(15) 0.43786(15) 0.0242(4) Uani 1 1 d . . . . .
N3 N 0.85531(19) 0.85454(18) -0.05951(16) 0.0325(5) Uani 1 1 d . . . . .
C5 C 0.6686(2) 0.63392(17) 0.51247(17) 0.0227(4) Uani 1 1 d . . . . .
C6 C 0.5450(2) 0.65032(17) 0.50318(17) 0.0228(4) Uani 1 1 d . . . . .
C7 C 0.4473(2) 0.60982(18) 0.57777(18) 0.0278(5) Uani 1 1 d . . . . .
C17 C 0.85699(19) 0.91132(19) 0.02272(17) 0.0244(5) Uani 1 1 d . . . . .
C32 C 0.6753(2) 0.65544(18) 0.07809(18) 0.0253(5) Uani 1 1 d . . . . .
C4 C 0.6901(2) 0.57692(18) 0.59662(19) 0.0295(5) Uani 1 1 d . . . . .
C38 C 0.8369(2) 0.52724(18) 0.16348(17) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.4149(2) 0.72204(19) 0.4120(2) 0.0296(5) Uani 1 1 d . . . . .
H10 H 0.4028 0.7600 0.3561 0.036 Uiso 1 1 calc R . . . .
C43 C 0.9310(2) 0.5056(2) 0.2113(2) 0.0320(5) Uani 1 1 d . . . . .
H43 H 0.9664 0.5607 0.2375 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6407(2) 0.99477(18) 0.25347(18) 0.0262(5) Uani 1 1 d . . . . .
C37 C 0.5482(2) 0.66815(18) 0.1145(2) 0.0282(5) Uani 1 1 d . . . . .
H37 H 0.5140 0.6842 0.1830 0.034 Uiso 1 1 calc R . . . .
C1 C 0.8749(2) 0.6635(2) 0.4472(2) 0.0324(5) Uani 1 1 d . . . . .
H1 H 0.9382 0.6924 0.3972 0.039 Uiso 1 1 calc R . . . .
C11 C 0.5894(3) 0.53263(19) 0.66855(19) 0.0342(6) Uani 1 1 d . . . . .
H11 H 0.6037 0.4921 0.7222 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4990(2) 1.0117(2) 0.1464(2) 0.0370(6) Uani 1 1 d . . . . .
H23 H 0.4589 0.9814 0.1021 0.044 Uiso 1 1 calc R . . . .
C18 C 0.8924(2) 0.90866(18) 0.19547(17) 0.0246(5) Uani 1 1 d . . . . .
H18A H 0.9145 0.9815 0.1789 0.030 Uiso 1 1 calc R . . . .
H18B H 0.9578 0.8740 0.2195 0.030 Uiso 1 1 calc R . . . .
C25 C 0.7835(2) 0.97850(18) 0.40279(18) 0.0284(5) Uani 1 1 d . . . . .
C31 C 0.9061(2) 0.74107(18) 0.09835(17) 0.0238(5) Uani 1 1 d . . . . .
H31A H 0.9750 0.7247 0.1272 0.029 Uiso 1 1 calc R . . . .
H31B H 0.9298 0.7198 0.0272 0.029 Uiso 1 1 calc R . . . .
C8 C 0.3280(2) 0.6290(2) 0.5666(2) 0.0357(6) Uani 1 1 d . . . . .
H8 H 0.2605 0.6040 0.6149 0.043 Uiso 1 1 calc R . . . .
C9 C 0.3121(2) 0.6851(2) 0.4837(2) 0.0366(6) Uani 1 1 d . . . . .
H9 H 0.2336 0.6985 0.4752 0.044 Uiso 1 1 calc R . . . .
C3 C 0.8130(3) 0.5649(2) 0.6025(2) 0.0368(6) Uani 1 1 d . . . . .
H3 H 0.8320 0.5262 0.6555 0.044 Uiso 1 1 calc R . . . .
C16 C 0.8366(2) 1.0219(2) 0.02603(19) 0.0309(5) Uani 1 1 d . . . . .
H16 H 0.8390 1.0602 0.0838 0.037 Uiso 1 1 calc R . . . .
C24 C 0.5779(2) 0.9501(2) 0.18843(19) 0.0290(5) Uani 1 1 d . . . . .
H24 H 0.5892 0.8781 0.1731 0.035 Uiso 1 1 calc R . . . .
C2 C 0.9033(3) 0.6104(2) 0.5299(2) 0.0387(6) Uani 1 1 d . . . . .
H2 H 0.9841 0.6064 0.5352 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4738(3) 0.5484(2) 0.66020(19) 0.0350(6) Uani 1 1 d . . . . .
H12 H 0.4094 0.5191 0.7087 0.042 Uiso 1 1 calc R . . . .
C39 C 0.7866(2) 0.4429(2) 0.1242(2) 0.0343(6) Uani 1 1 d . . . . .
H39 H 0.7254 0.4562 0.0906 0.041 Uiso 1 1 calc R . . . .
C36 C 0.4722(2) 0.6570(2) 0.0495(2) 0.0378(6) Uani 1 1 d . . . . .
H36 H 0.3875 0.6655 0.0742 0.045 Uiso 1 1 calc R . . . .
C20 C 0.6201(3) 1.1021(2) 0.2783(2) 0.0370(6) Uani 1 1 d . . . . .
H20 H 0.6599 1.1328 0.3227 0.044 Uiso 1 1 calc R . . . .
C42 C 0.9718(3) 0.4011(2) 0.2196(2) 0.0391(6) Uani 1 1 d . . . . .
H42 H 1.0354 0.3871 0.2506 0.047 Uiso 1 1 calc R . . . .
C13 C 0.8314(3) 0.9070(3) -0.1398(2) 0.0405(6) Uani 1 1 d . . . . .
H13 H 0.8296 0.8676 -0.1971 0.049 Uiso 1 1 calc R . . . .
C40 C 0.8270(3) 0.3392(2) 0.1348(3) 0.0438(7) Uani 1 1 d . . . . .
H40 H 0.7914 0.2835 0.1094 0.053 Uiso 1 1 calc R . . . .
C33 C 0.7243(2) 0.6321(2) -0.0241(2) 0.0359(6) Uani 1 1 d . . . . .
H33 H 0.8090 0.6242 -0.0496 0.043 Uiso 1 1 calc R . . . .
C35 C 0.5231(3) 0.6332(2) -0.0519(2) 0.0417(7) Uani 1 1 d . . . . .
H35 H 0.4725 0.6256 -0.0957 0.050 Uiso 1 1 calc R . . . .
C29 C 0.9036(3) 1.0961(2) 0.4739(3) 0.0461(7) Uani 1 1 d . . . . .
H29 H 0.9695 1.1408 0.4648 0.055 Uiso 1 1 calc R . . . .
C30 C 0.8813(3) 1.0462(2) 0.3896(2) 0.0360(6) Uani 1 1 d . . . . .
H30 H 0.9316 1.0581 0.3247 0.043 Uiso 1 1 calc R . . . .
C41 C 0.9193(3) 0.3183(2) 0.1827(2) 0.0421(7) Uani 1 1 d . . . . .
H41 H 0.9460 0.2488 0.1900 0.051 Uiso 1 1 calc R . . . .
C15 C 0.8132(2) 1.0726(2) -0.0574(2) 0.0379(6) Uani 1 1 d . . . . .
H15 H 0.7998 1.1458 -0.0565 0.046 Uiso 1 1 calc R . . . .
C14 C 0.8095(2) 1.0146(3) -0.1425(2) 0.0422(7) Uani 1 1 d . . . . .
H14 H 0.7929 1.0473 -0.1995 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7104(3) 0.9614(2) 0.5008(2) 0.0439(7) Uani 1 1 d . . . . .
H26 H 0.6459 0.9150 0.5109 0.053 Uiso 1 1 calc R . . . .
C28 C 0.8304(3) 1.0804(2) 0.5698(2) 0.0493(8) Uani 1 1 d . . . . .
H28 H 0.8460 1.1147 0.6254 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4801(3) 1.1185(2) 0.1706(3) 0.0467(7) Uani 1 1 d . . . . .
H22 H 0.4274 1.1601 0.1425 0.056 Uiso 1 1 calc R . . . .
C34 C 0.6487(3) 0.6205(3) -0.0887(2) 0.0436(7) Uani 1 1 d . . . . .
H34 H 0.6826 0.6041 -0.1571 0.052 Uiso 1 1 calc R . . . .
C21 C 0.5398(3) 1.1632(2) 0.2365(3) 0.0499(8) Uani 1 1 d . . . . .
H21 H 0.5263 1.2348 0.2531 0.060 Uiso 1 1 calc R . . . .
C27 C 0.7334(4) 1.0135(3) 0.5836(2) 0.0554(9) Uani 1 1 d . . . . .
H27 H 0.6830 1.0031 0.6487 0.066 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Cu1 P2 104.71(2) . . ?
N2 Cu1 P2 125.66(6) . . ?
N2 Cu1 P1 117.72(5) . . ?
N2 Cu1 N1 81.46(8) . . ?
N1 Cu1 P2 115.68(6) . . ?
N1 Cu1 P1 109.44(6) . . ?
C32 P2 Cu1 119.62(8) . . ?
C32 P2 C38 102.21(11) . . ?
C32 P2 C31 104.82(10) . . ?
C38 P2 Cu1 117.59(8) . . ?
C38 P2 C31 103.14(10) . . ?
C31 P2 Cu1 107.67(7) . . ?
C19 P1 Cu1 115.97(8) . . ?
C19 P1 C18 104.75(10) . . ?
C19 P1 C25 105.38(11) . . ?
C18 P1 Cu1 106.26(8) . . ?
C25 P1 Cu1 119.32(8) . . ?
C25 P1 C18 103.56(11) . . ?
C6 N2 Cu1 111.42(14) . . ?
C10 N2 Cu1 130.75(17) . . ?
C10 N2 C6 117.6(2) . . ?
C17 N4 C18 121.42(19) . . ?
C17 N4 C31 121.31(19) . . ?
C18 N4 C31 116.96(18) . . ?
C5 N1 Cu1 111.66(15) . . ?
C1 N1 Cu1 129.84(17) . . ?
C1 N1 C5 118.4(2) . . ?
C17 N3 C13 117.6(2) . . ?
N1 C5 C6 117.5(2) . . ?
N1 C5 C4 122.8(2) . . ?
C4 C5 C6 119.7(2) . . ?
N2 C6 C5 117.39(19) . . ?
N2 C6 C7 123.0(2) . . ?
C7 C6 C5 119.6(2) . . ?
C6 C7 C8 117.7(2) . . ?
C6 C7 C12 118.8(2) . . ?
C8 C7 C12 123.4(2) . . ?
N4 C17 C16 122.0(2) . . ?
N3 C17 N4 116.3(2) . . ?
N3 C17 C16 121.8(2) . . ?
C37 C32 P2 119.40(18) . . ?
C33 C32 P2 121.73(19) . . ?
C33 C32 C37 118.8(2) . . ?
C5 C4 C11 119.3(2) . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C11 123.5(2) . . ?
C43 C38 P2 119.03(18) . . ?
C39 C38 P2 122.02(19) . . ?
C39 C38 C43 118.6(2) . . ?
N2 C10 H10 118.5 . . ?
N2 C10 C9 122.9(2) . . ?
C9 C10 H10 118.5 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.9(2) . . ?
C42 C43 H43 120.1 . . ?
C24 C19 P1 116.62(18) . . ?
C20 C19 P1 124.38(19) . . ?
C20 C19 C24 119.0(2) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(2) . . ?
C36 C37 H37 119.7 . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(2) . . ?
C2 C1 H1 119.0 . . ?
C4 C11 H11 119.5 . . ?
C12 C11 C4 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
P1 C18 H18A 109.3 . . ?
P1 C18 H18B 109.3 . . ?
N4 C18 P1 111.47(15) . . ?
N4 C18 H18A 109.3 . . ?
N4 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C30 C25 P1 123.7(2) . . ?
C30 C25 C26 119.0(2) . . ?
C26 C25 P1 117.3(2) . . ?
P2 C31 H31A 109.0 . . ?
P2 C31 H31B 109.0 . . ?
N4 C31 P2 112.76(15) . . ?
N4 C31 H31A 109.0 . . ?
N4 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C10 C9 H9 120.3 . . ?
C8 C9 C10 119.4(2) . . ?
C8 C9 H9 120.3 . . ?
C4 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 H3 120.4 . . ?
C17 C16 H16 120.5 . . ?
C15 C16 C17 119.0(2) . . ?
C15 C16 H16 120.5 . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.5(2) . . ?
C11 C12 H12 119.2 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(3) . . ?
C40 C39 H39 119.6 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
N3 C13 H13 117.8 . . ?
N3 C13 C14 124.3(3) . . ?
C14 C13 H13 117.8 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(3) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C42 C41 C40 119.5(3) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C13 C14 C15 117.5(2) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
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 P2 2.2396(6) . ?
Cu1 P1 2.2271(6) . ?
Cu1 N2 2.0611(19) . ?
Cu1 N1 2.062(2) . ?
P2 C32 1.826(2) . ?
P2 C38 1.835(2) . ?
P2 C31 1.866(2) . ?
P1 C19 1.817(2) . ?
P1 C18 1.863(2) . ?
P1 C25 1.821(2) . ?
N2 C6 1.364(3) . ?
N2 C10 1.331(3) . ?
N4 C17 1.386(3) . ?
N4 C18 1.450(3) . ?
N4 C31 1.457(3) . ?
N1 C5 1.355(3) . ?
N1 C1 1.329(3) . ?
N3 C17 1.334(3) . ?
N3 C13 1.350(3) . ?
C5 C6 1.438(3) . ?
C5 C4 1.412(3) . ?
C6 C7 1.398(3) . ?
C7 C8 1.403(4) . ?
C7 C12 1.442(4) . ?
C17 C16 1.405(3) . ?
C32 C37 1.394(3) . ?
C32 C33 1.384(4) . ?
C4 C11 1.420(4) . ?
C4 C3 1.410(4) . ?
C38 C43 1.395(4) . ?
C38 C39 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.399(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.394(4) . ?
C19 C24 1.396(3) . ?
C19 C20 1.394(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.388(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.403(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.344(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(4) . ?
C23 C22 1.385(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C25 C30 1.391(4) . ?
C25 C26 1.391(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.370(4) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.361(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.374(4) . ?
C24 H24 0.9300 . ?
C2 H2 0.9300 . ?
C12 H12 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.388(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.375(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.373(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.379(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(4) . ?
C29 C28 1.366(5) . ?
C30 H30 0.9300 . ?
C41 H41 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.381(4) . ?
C14 H14 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.390(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.377(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.381(5) . ?
C34 H34 0.9300 . ?
C21 H21 0.9300 . ?
C27 H27 0.9300 . ?
