#------------------------------------------------------------------------------
#$Date: 2022-10-26 01:44:52 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245713.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_7245713
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         'I, C45 H36 Cu N6 P2'
_chemical_formula_sum            'C45 H36 Cu I N6 P2'
_chemical_formula_weight         913.18
_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             2017-06-16
_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                93.1111(14)
_cell_angle_beta                 95.7313(13)
_cell_angle_gamma                107.2498(17)
_cell_formula_units_Z            2
_cell_length_a                   9.00616(16)
_cell_length_b                   11.8692(2)
_cell_length_c                   20.3177(3)
_cell_measurement_reflns_used    15003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6050
_cell_measurement_theta_min      4.6420
_cell_volume                     2055.76(6)
_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_temperature      293(2)
_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  22.00   0.50    0.50    --    0.00 -57.00  60.00  222
  2  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  3  ω    -22.00  89.00   0.50    0.50    --    0.00  57.00  60.00  222
  4  ω    -88.00  18.00   0.50    0.50    --    0.00 -19.00 120.00  212
  5  ω     39.00  88.00   0.50    0.50    --    0.00  37.00  30.00   98
  6  ω     55.00 119.00   0.50    0.50    --   94.60 -82.00-120.00  128
  7  ω     26.00 108.00   0.50    0.50    --   94.60 -30.00-120.00  164
  8  ω     10.00 126.00   0.50    0.50    --   94.60 -82.00 150.00  232
  9  ω     80.00 170.00   0.50    0.50    --   94.60  30.00 -90.00  180
 10  ω      8.00 118.00   0.50    0.50    --   94.60 -82.00  30.00  220
 11  ω    140.00 184.00   0.50    0.50    --   94.60  15.00   0.00   88
 12  ω      5.00 117.00   0.50    0.50    --   94.60 -61.00 150.00  224
 13  ω     53.00  79.00   0.50    0.50    --   94.60 -30.00 -30.00   52
 14  ω     42.00  69.00   0.50    0.50    --   94.60 -82.00 -60.00   54
 15  ω     71.00 127.00   0.50    0.50    --   94.60  15.00   0.00  112
 16  ω    118.00 182.00   0.50    0.50    --   94.60  30.00-120.00  128
 17  ω     84.00 110.00   0.50    0.50    --   94.60 -82.00 -60.00   52
 18  ω     78.00 114.00   0.50    0.50    --   94.60  30.00-120.00   72
 19  ω      9.00 117.00   0.50    0.50    --   94.60 -61.00  30.00  216
 20  ω     81.00 107.00   0.50    0.50    --   94.60 -82.00  60.00   52
 21  ω     89.00 141.00   0.50    0.50    --   94.60  30.00 120.00  104
 22  ω     53.00 110.00   0.50    0.50    --   94.60 -61.00 -90.00  114
 23  ω      5.00  32.00   0.50    0.50    --   94.60 -30.00 -30.00   54
;
_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      -0.0913151000
_diffrn_orient_matrix_UB_12      -0.1214505000
_diffrn_orient_matrix_UB_13      -0.0369196000
_diffrn_orient_matrix_UB_21      0.0858212000
_diffrn_orient_matrix_UB_22      -0.0609107000
_diffrn_orient_matrix_UB_23      0.0491604000
_diffrn_orient_matrix_UB_31      -0.1298427000
_diffrn_orient_matrix_UB_32      -0.0124769000
_diffrn_orient_matrix_UB_33      0.0455294000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22961
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.915
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44384
_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    1.475
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0343
_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)+(0.0500P)²+0.3080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6584
_reflns_number_total             7232
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           zn-684
_cod_original_cell_volume        2055.77(6)
_cod_database_code               7245713
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cu1 I1 C1 H1 N1 P1'
_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 99.71
_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:
 C33(H33A,H33B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C10(H10), C39(H39), C35(H35), C18(H18), C32(H32), C8(H8), C22(H22),
 C15(H15), C9(H9), C30(H30), C3(H3), C38(H38), C16(H16), C25(H25), C28(H28),
 C17(H17), C1(H1), C37(H37), C31(H31), C36(H36), C29(H29), C24(H24), C2(H2),
 C43(H43), C41(H41), C45(H45), C23(H23), C13(H13), C14(H14), C44(H44), C42(H42)
;
_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 1.622
_oxdiff_exptl_absorpt_empirical_full_min 0.701
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
I1 I 0.55075(2) 0.69740(2) 0.75952(2) 0.06212(9) Uani 1 1 d . . . . .
Cu1 Cu 0.58655(4) 0.25013(3) 0.72990(2) 0.04109(11) Uani 1 1 d . . . . .
P1 P 0.70199(7) 0.31408(6) 0.83264(3) 0.03687(14) Uani 1 1 d . . . . .
P2 P 0.33390(7) 0.23370(6) 0.73869(3) 0.03913(15) Uani 1 1 d . . . . .
N2 N 0.6257(3) 0.12251(19) 0.66565(10) 0.0405(5) Uani 1 1 d . . . . .
N5 N 0.4203(2) 0.3340(2) 0.86724(10) 0.0404(5) Uani 1 1 d . . . . .
N1 N 0.6354(3) 0.3473(2) 0.64968(11) 0.0448(5) Uani 1 1 d . . . . .
N6 N 0.4384(3) 0.3493(2) 0.98257(11) 0.0473(5) Uani 1 1 d . . . . .
C19 C 0.3488(3) 0.3071(2) 0.92453(13) 0.0399(6) Uani 1 1 d . . . . .
C6 C 0.6556(3) 0.1625(2) 0.60509(12) 0.0384(5) Uani 1 1 d . . . . .
C21 C 0.7070(3) 0.1985(2) 0.88748(13) 0.0394(5) Uani 1 1 d . . . . .
C5 C 0.6557(3) 0.2828(2) 0.59632(13) 0.0410(6) Uani 1 1 d . . . . .
C27 C 0.8968(3) 0.4219(2) 0.84754(13) 0.0406(6) Uani 1 1 d . . . . .
C33 C 0.3259(3) 0.3424(2) 0.80571(13) 0.0432(6) Uani 1 1 d . . . . .
H33A H 0.3639 0.4217 0.7917 0.052 Uiso 1 1 calc R . . . .
H33B H 0.2179 0.3288 0.8140 0.052 Uiso 1 1 calc R . . . .
C20 C 0.5866(3) 0.3994(2) 0.87176(13) 0.0406(6) Uani 1 1 d . . . . .
H20A H 0.6283 0.4206 0.9182 0.049 Uiso 1 1 calc R . . . .
H20B H 0.5986 0.4722 0.8504 0.049 Uiso 1 1 calc R . . . .
N3 N 0.7416(4) 0.0730(3) 0.44077(13) 0.0701(8) Uani 1 1 d . . . . .
C7 C 0.6814(3) 0.0917(3) 0.55314(13) 0.0464(6) Uani 1 1 d . . . . .
C4 C 0.6741(3) 0.3277(3) 0.53406(14) 0.0480(6) Uani 1 1 d . . . . .
C34 C 0.2137(3) 0.0919(2) 0.76033(13) 0.0428(6) Uani 1 1 d . . . . .
N4 N 0.7250(4) 0.3029(3) 0.42172(13) 0.0738(9) Uani 1 1 d . . . . .
C26 C 0.6805(3) 0.2041(3) 0.95330(14) 0.0470(6) Uani 1 1 d . . . . .
H26 H 0.6626 0.2711 0.9723 0.056 Uiso 1 1 calc R . . . .
C10 C 0.6214(4) 0.0111(3) 0.67394(14) 0.0482(6) Uani 1 1 d . . . . .
H10 H 0.5999 -0.0177 0.7147 0.058 Uiso 1 1 calc R . . . .
C40 C 0.2233(3) 0.2694(3) 0.66696(14) 0.0472(6) Uani 1 1 d . . . . .
C39 C 0.0509(3) 0.0506(3) 0.74495(17) 0.0572(8) Uani 1 1 d . . . . .
H39 H -0.0015 0.0969 0.7229 0.069 Uiso 1 1 calc R . . . .
C11 C 0.7021(4) 0.2545(3) 0.48041(13) 0.0525(7) Uani 1 1 d . . . . .
C12 C 0.7088(4) 0.1408(3) 0.48965(14) 0.0535(7) Uani 1 1 d . . . . .
C35 C 0.2883(4) 0.0203(3) 0.79239(15) 0.0554(7) Uani 1 1 d . . . . .
H35 H 0.3966 0.0464 0.8027 0.066 Uiso 1 1 calc R . . . .
C18 C 0.1925(3) 0.2378(3) 0.92168(16) 0.0541(7) Uani 1 1 d . . . . .
H18 H 0.1344 0.2032 0.8813 0.065 Uiso 1 1 calc R . . . .
C32 C 0.9911(3) 0.4397(3) 0.90792(15) 0.0526(7) Uani 1 1 d . . . . .
H32 H 0.9559 0.3951 0.9427 0.063 Uiso 1 1 calc R . . . .
C8 C 0.6787(4) -0.0241(3) 0.56456(15) 0.0577(8) Uani 1 1 d . . . . .
H8 H 0.6979 -0.0733 0.5314 0.069 Uiso 1 1 calc R . . . .
C22 C 0.7355(4) 0.0976(3) 0.86092(16) 0.0579(8) Uani 1 1 d . . . . .
H22 H 0.7556 0.0928 0.8170 0.069 Uiso 1 1 calc R . . . .
C15 C 0.3708(4) 0.3291(3) 1.03819(15) 0.0562(8) Uani 1 1 d . . . . .
H15 H 0.4332 0.3568 1.0785 0.067 Uiso 1 1 calc R . . . .
C9 C 0.6475(4) -0.0639(3) 0.62475(15) 0.0573(8) Uani 1 1 d . . . . .
H9 H 0.6438 -0.1410 0.6329 0.069 Uiso 1 1 calc R . . . .
C30 C 1.1906(4) 0.5898(3) 0.8663(2) 0.0639(9) Uani 1 1 d . . . . .
H30 H 1.2888 0.6464 0.8728 0.077 Uiso 1 1 calc R . . . .
C3 C 0.6685(4) 0.4428(3) 0.52810(17) 0.0655(9) Uani 1 1 d . . . . .
H3 H 0.6792 0.4756 0.4876 0.079 Uiso 1 1 calc R . . . .
C38 C -0.0319(4) -0.0586(3) 0.7625(2) 0.0689(9) Uani 1 1 d . . . . .
H38 H -0.1403 -0.0850 0.7527 0.083 Uiso 1 1 calc R . . . .
C16 C 0.2154(5) 0.2701(3) 1.03961(18) 0.0650(9) Uani 1 1 d . . . . .
H16 H 0.1715 0.2628 1.0793 0.078 Uiso 1 1 calc R . . . .
C25 C 0.6804(4) 0.1100(3) 0.99115(17) 0.0608(8) Uani 1 1 d . . . . .
H25 H 0.6624 0.1147 1.0353 0.073 Uiso 1 1 calc R . . . .
C28 C 0.9535(4) 0.4888(3) 0.79697(16) 0.0587(8) Uani 1 1 d . . . . .
H28 H 0.8928 0.4772 0.7559 0.070 Uiso 1 1 calc R . . . .
C17 C 0.1271(4) 0.2222(3) 0.97998(18) 0.0652(9) Uani 1 1 d . . . . .
H17 H 0.0222 0.1790 0.9791 0.078 Uiso 1 1 calc R . . . .
C1 C 0.6307(4) 0.4571(3) 0.64230(17) 0.0614(8) Uani 1 1 d . . . . .
H1 H 0.6160 0.5019 0.6787 0.074 Uiso 1 1 calc R . . . .
C37 C 0.0430(5) -0.1292(3) 0.79407(19) 0.0730(10) Uani 1 1 d . . . . .
H37 H -0.0142 -0.2032 0.8052 0.088 Uiso 1 1 calc R . . . .
C31 C 1.1375(4) 0.5238(3) 0.91654(18) 0.0644(9) Uani 1 1 d . . . . .
H31 H 1.2001 0.5351 0.9571 0.077 Uiso 1 1 calc R . . . .
C36 C 0.2034(5) -0.0898(3) 0.80928(19) 0.0722(10) Uani 1 1 d . . . . .
H36 H 0.2549 -0.1371 0.8309 0.087 Uiso 1 1 calc R . . . .
C29 C 1.1000(4) 0.5732(3) 0.8064(2) 0.0702(10) Uani 1 1 d . . . . .
H29 H 1.1365 0.6184 0.7721 0.084 Uiso 1 1 calc R . . . .
C24 C 0.7065(4) 0.0110(3) 0.9641(2) 0.0692(9) Uani 1 1 d . . . . .
H24 H 0.7054 -0.0518 0.9897 0.083 Uiso 1 1 calc R . . . .
C2 C 0.6470(5) 0.5071(3) 0.58222(19) 0.0756(10) Uani 1 1 d . . . . .
H2 H 0.6433 0.5840 0.5788 0.091 Uiso 1 1 calc R . . . .
C43 C 0.0778(4) 0.3254(4) 0.5515(2) 0.0818(13) Uani 1 1 d . . . . .
H43 H 0.0317 0.3453 0.5126 0.098 Uiso 1 1 calc R . . . .
C41 C 0.2053(5) 0.2026(4) 0.60747(17) 0.0761(11) Uani 1 1 d . . . . .
H41 H 0.2438 0.1381 0.6057 0.091 Uiso 1 1 calc R . . . .
C45 C 0.1659(5) 0.3646(4) 0.6675(2) 0.0782(11) Uani 1 1 d . . . . .
H45 H 0.1763 0.4114 0.7069 0.094 Uiso 1 1 calc R . . . .
C23 C 0.7345(5) 0.0044(3) 0.8991(2) 0.0743(10) Uani 1 1 d . . . . .
H23 H 0.7528 -0.0630 0.8806 0.089 Uiso 1 1 calc R . . . .
C13 C 0.7637(5) 0.1228(4) 0.38382(17) 0.0834(12) Uani 1 1 d . . . . .
H13 H 0.7875 0.0801 0.3488 0.100 Uiso 1 1 calc R . . . .
C14 C 0.7532(6) 0.2330(4) 0.37421(18) 0.0874(13) Uani 1 1 d . . . . .
H14 H 0.7664 0.2607 0.3326 0.105 Uiso 1 1 calc R . . . .
C44 C 0.0922(5) 0.3916(4) 0.6092(2) 0.0935(14) Uani 1 1 d . . . . .
H44 H 0.0527 0.4556 0.6103 0.112 Uiso 1 1 calc R . . . .
C42 C 0.1311(5) 0.2298(5) 0.55033(19) 0.0955(15) Uani 1 1 d . . . . .
H42 H 0.1176 0.1822 0.5109 0.115 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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 102.67(3) . . ?
N2 Cu1 P1 127.83(6) . . ?
N2 Cu1 P2 115.91(6) . . ?
N1 Cu1 P1 123.32(7) . . ?
N1 Cu1 P2 104.01(7) . . ?
N1 Cu1 N2 80.89(9) . . ?
C21 P1 Cu1 115.27(9) . . ?
C21 P1 C27 105.62(12) . . ?
C21 P1 C20 105.05(12) . . ?
C27 P1 Cu1 120.91(9) . . ?
C27 P1 C20 100.18(12) . . ?
C20 P1 Cu1 107.74(9) . . ?
C33 P2 Cu1 108.74(9) . . ?
C34 P2 Cu1 116.32(9) . . ?
C34 P2 C33 105.11(13) . . ?
C34 P2 C40 105.68(13) . . ?
C40 P2 Cu1 116.31(10) . . ?
C40 P2 C33 103.39(13) . . ?
C6 N2 Cu1 112.04(17) . . ?
C10 N2 Cu1 130.56(19) . . ?
C10 N2 C6 117.4(2) . . ?
C19 N5 C33 119.7(2) . . ?
C19 N5 C20 120.5(2) . . ?
C20 N5 C33 115.3(2) . . ?
C5 N1 Cu1 112.89(17) . . ?
C1 N1 Cu1 128.3(2) . . ?
C1 N1 C5 118.3(3) . . ?
C15 N6 C19 117.7(3) . . ?
N5 C19 C18 121.7(2) . . ?
N6 C19 N5 116.6(2) . . ?
N6 C19 C18 121.7(3) . . ?
N2 C6 C5 116.7(2) . . ?
N2 C6 C7 122.6(2) . . ?
C7 C6 C5 120.7(2) . . ?
C26 C21 P1 123.9(2) . . ?
C26 C21 C22 118.3(3) . . ?
C22 C21 P1 117.8(2) . . ?
N1 C5 C6 117.3(2) . . ?
N1 C5 C4 122.6(3) . . ?
C4 C5 C6 120.1(3) . . ?
C32 C27 P1 122.8(2) . . ?
C28 C27 P1 119.0(2) . . ?
C28 C27 C32 118.3(3) . . ?
P2 C33 H33A 109.3 . . ?
P2 C33 H33B 109.3 . . ?
N5 C33 P2 111.63(17) . . ?
N5 C33 H33A 109.3 . . ?
N5 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
P1 C20 H20A 109.0 . . ?
P1 C20 H20B 109.0 . . ?
N5 C20 P1 112.97(17) . . ?
N5 C20 H20A 109.0 . . ?
N5 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C13 N3 C12 114.9(3) . . ?
C6 C7 C12 118.9(3) . . ?
C6 C7 C8 118.0(3) . . ?
C8 C7 C12 123.1(3) . . ?
C5 C4 C11 119.0(3) . . ?
C3 C4 C5 117.6(3) . . ?
C3 C4 C11 123.4(3) . . ?
C39 C34 P2 123.5(2) . . ?
C35 C34 P2 117.9(2) . . ?
C35 C34 C39 118.6(3) . . ?
C14 N4 C11 114.9(3) . . ?
C21 C26 H26 119.8 . . ?
C21 C26 C25 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(3) . . ?
C9 C10 H10 118.4 . . ?
C41 C40 P2 118.4(2) . . ?
C45 C40 P2 123.7(3) . . ?
C45 C40 C41 117.7(3) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0(3) . . ?
C38 C39 H39 120.0 . . ?
N4 C11 C4 117.1(3) . . ?
N4 C11 C12 122.1(3) . . ?
C12 C11 C4 120.8(3) . . ?
N3 C12 C7 118.1(3) . . ?
N3 C12 C11 121.6(3) . . ?
C11 C12 C7 120.3(3) . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C19 C18 H18 120.9 . . ?
C17 C18 C19 118.3(3) . . ?
C17 C18 H18 120.9 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
N6 C15 H15 117.9 . . ?
N6 C15 C16 124.2(3) . . ?
C16 C15 H15 117.9 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C8 C9 H9 120.2 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C39 C38 H38 119.5 . . ?
C37 C38 C39 121.0(3) . . ?
C37 C38 H38 119.5 . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.3(3) . . ?
C17 C16 H16 121.4 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(3) . . ?
C2 C1 H1 118.8 . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.6(3) . . ?
C36 C37 H37 120.2 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C44 C43 H43 120.1 . . ?
C44 C43 C42 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C45 H45 119.7 . . ?
C40 C45 C44 120.5(4) . . ?
C44 C45 H45 119.7 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
N3 C13 H13 118.3 . . ?
N3 C13 C14 123.5(4) . . ?
C14 C13 H13 118.3 . . ?
N4 C14 C13 123.0(3) . . ?
N4 C14 H14 118.5 . . ?
C13 C14 H14 118.5 . . ?
C43 C44 C45 120.5(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
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 2.2229(7) . ?
Cu1 P2 2.2515(7) . ?
Cu1 N2 2.078(2) . ?
Cu1 N1 2.056(2) . ?
P1 C21 1.822(3) . ?
P1 C27 1.824(3) . ?
P1 C20 1.854(3) . ?
P2 C33 1.847(3) . ?
P2 C34 1.815(3) . ?
P2 C40 1.823(3) . ?
N2 C6 1.366(3) . ?
N2 C10 1.331(4) . ?
N5 C19 1.392(3) . ?
N5 C33 1.465(3) . ?
N5 C20 1.460(3) . ?
N1 C5 1.351(3) . ?
N1 C1 1.333(4) . ?
N6 C19 1.341(3) . ?
N6 C15 1.336(4) . ?
C19 C18 1.398(4) . ?
C6 C5 1.449(4) . ?
C6 C7 1.393(4) . ?
C21 C26 1.383(4) . ?
C21 C22 1.389(4) . ?
C5 C4 1.405(4) . ?
C27 C32 1.389(4) . ?
C27 C28 1.379(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
N3 C12 1.355(4) . ?
N3 C13 1.334(5) . ?
C7 C12 1.458(4) . ?
C7 C8 1.401(4) . ?
C4 C11 1.445(4) . ?
C4 C3 1.394(5) . ?
C34 C39 1.398(4) . ?
C34 C35 1.381(4) . ?
N4 C11 1.359(4) . ?
N4 C14 1.331(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.389(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(4) . ?
C40 C41 1.377(5) . ?
C40 C45 1.375(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.376(5) . ?
C11 C12 1.390(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.372(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.385(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(5) . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.358(5) . ?
C30 C29 1.366(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.366(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.369(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.362(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(5) . ?
C17 H17 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.388(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.377(5) . ?
C31 H31 0.9300 . ?
C36 H36 0.9300 . ?
C29 H29 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.372(5) . ?
C2 H2 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.349(7) . ?
C43 C42 1.357(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(5) . ?
C45 H45 0.9300 . ?
C45 C44 1.398(5) . ?
C23 H23 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.362(6) . ?
C14 H14 0.9300 . ?
C44 H44 0.9300 . ?
C42 H42 0.9300 . ?
