#------------------------------------------------------------------------------
#$Date: 2022-10-26 01:44:52 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245715.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_7245715
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         'C45 H36 Cu N6 P2, C N S'
_chemical_formula_sum            'C46 H36 Cu N7 P2 S'
_chemical_formula_weight         844.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_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                92.8536(6)
_cell_angle_beta                 97.8598(7)
_cell_angle_gamma                112.2880(9)
_cell_formula_units_Z            2
_cell_length_a                   9.85352(9)
_cell_length_b                   12.59230(11)
_cell_length_c                   18.04231(13)
_cell_measurement_reflns_used    16611
_cell_measurement_temperature    297.30(10)
_cell_measurement_theta_max      73.4730
_cell_measurement_theta_min      3.8450
_cell_volume                     2039.29(3)
_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      air
_diffrn_ambient_temperature      297.30(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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 -30.00  222
  2  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  212
  3  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00   0.00  212
  4  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00-150.00  212
  5  ω    -83.00 -50.00   0.50    0.50    --    0.00 -19.00 120.00   66
  6  ω    125.00 153.00   0.50    0.50    --   94.60  45.00 -60.00   56
  7  ω     23.00 117.00   0.50    0.50    --   94.60 -61.00 -60.00  188
  8  ω     69.00  97.00   0.50    0.50    --   94.60 -82.00-150.00   56
  9  ω     76.00 106.00   0.50    0.50    --   94.60  45.00 -60.00   60
 10  ω      5.00 117.00   0.50    0.50    --   94.60 -61.00  90.00  224
 11  ω     91.00 117.00   0.50    0.50    --   94.60 -82.00 150.00   52
 12  ω     66.00  92.00   0.50    0.50    --   94.60  78.00  72.51   52
 13  ω     17.00  43.00   0.50    0.50    --   94.60 -82.00-150.00   52
 14  ω     57.00 103.00   0.50    0.50    --   94.60 -82.00  30.00   92
 15  ω     28.00 126.00   0.50    0.50    --   94.60 -82.00  90.00  196
 16  ω      6.00 112.00   0.50    0.50    --   94.60 -15.00 -60.00  212
 17  ω    107.00 133.00   0.50    0.50    --   94.60  78.00  72.51   52
 18  ω     78.00 184.00   0.50    0.50    --   94.60  30.00 -90.00  212
 19  ω     22.00  74.00   0.50    0.50    --   94.60 -82.00-120.00  104
 20  ω     82.00 108.00   0.50    0.50    --   94.60 -82.00-120.00   52
 21  ω      5.00 126.00   0.50    0.50    --   94.60 -82.00 -60.00  242
 22  ω     53.00 120.00   0.50    0.50    --   94.60 -82.00-180.00  134
 23  ω     71.00 184.00   0.50    0.50    --   94.60  15.00-150.00  226
;
_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      -0.1006488000
_diffrn_orient_matrix_UB_12      0.0585425000
_diffrn_orient_matrix_UB_13      -0.0359193000
_diffrn_orient_matrix_UB_21      -0.0957302000
_diffrn_orient_matrix_UB_22      -0.0344935000
_diffrn_orient_matrix_UB_23      0.0623786000
_diffrn_orient_matrix_UB_31      0.1004483000
_diffrn_orient_matrix_UB_32      0.1143798000
_diffrn_orient_matrix_UB_33      0.0483833000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22197
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.595
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.817
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35493
_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    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0437
_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)+(0.0780P)²+0.6400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6578
_reflns_number_total             7166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01177h2.cif
_cod_data_source_block           zn-311
_cod_database_code               7245715
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'Cu1 S1 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 99.56
_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:
 C20(H20A,H20B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C8(H8), C39(H39), C3(H3), C9(H9), C41(H41), C2(H2),
 C15(H15), C45(H45), C32(H32), C35(H35), C42(H42), C22(H22), C14(H14), C37(H37),
  C18(H18), C43(H43), C28(H28), C16(H16), C26(H26), C44(H44), C36(H36),
 C38(H38), C17(H17), C13(H13), C31(H31), C25(H25), C23(H23), C24(H24), C29(H29),
  C30(H30)
;
_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 2.097
_oxdiff_exptl_absorpt_empirical_full_min 0.599
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 0.52745(3) 0.75564(3) 0.71492(2) 0.03964(11) Uani 1 1 d . . . . .
P1 P 0.31136(6) 0.75801(5) 0.73766(3) 0.04033(14) Uani 1 1 d . . . . .
P2 P 0.68099(6) 0.83388(5) 0.82505(3) 0.03955(14) Uani 1 1 d . . . . .
S1 S -0.48109(15) 0.11386(9) 0.71080(5) 0.1008(3) Uani 1 1 d . . . . .
N1 N 0.58455(18) 0.80216(14) 0.61286(9) 0.0382(4) Uani 1 1 d . . . . .
N5 N 0.44235(19) 0.85530(16) 0.88396(10) 0.0440(4) Uani 1 1 d . . . . .
N2 N 0.55128(19) 0.60632(14) 0.67329(10) 0.0406(4) Uani 1 1 d . . . . .
N6 N 0.4861(2) 0.85153(18) 1.01352(10) 0.0490(4) Uani 1 1 d . . . . .
N3 N 0.7924(2) 0.6896(2) 0.41120(11) 0.0588(5) Uani 1 1 d . . . . .
C5 C 0.6252(2) 0.72645(17) 0.57565(11) 0.0361(4) Uani 1 1 d . . . . .
C6 C 0.6132(2) 0.62212(17) 0.61013(11) 0.0369(4) Uani 1 1 d . . . . .
C19 C 0.3862(2) 0.82791(19) 0.95041(12) 0.0436(5) Uani 1 1 d . . . . .
C7 C 0.6629(2) 0.54302(18) 0.57762(12) 0.0426(5) Uani 1 1 d . . . . .
N4 N 0.7943(3) 0.4987(2) 0.48530(13) 0.0637(6) Uani 1 1 d . . . . .
C34 C 0.1896(2) 0.6226(2) 0.76568(12) 0.0442(5) Uani 1 1 d . . . . .
C1 C 0.5867(3) 0.89563(19) 0.58023(13) 0.0465(5) Uani 1 1 d . . . . .
H1 H 0.5604 0.9492 0.6056 0.056 Uiso 1 1 calc R . . . .
C4 C 0.6741(2) 0.74375(19) 0.50625(12) 0.0417(4) Uani 1 1 d . . . . .
C10 C 0.5327(3) 0.50796(19) 0.70347(14) 0.0500(5) Uani 1 1 d . . . . .
H10 H 0.4882 0.4949 0.7462 0.060 Uiso 1 1 calc R . . . .
C12 C 0.7308(2) 0.56881(19) 0.51041(13) 0.0459(5) Uani 1 1 d . . . . .
C11 C 0.7318(2) 0.6643(2) 0.47419(12) 0.0462(5) Uani 1 1 d . . . . .
C40 C 0.1974(2) 0.79856(19) 0.66556(12) 0.0448(5) Uani 1 1 d . . . . .
C20 C 0.6022(2) 0.91290(19) 0.88485(12) 0.0445(5) Uani 1 1 d . . . . .
H20A H 0.6532 0.9241 0.9363 0.053 Uiso 1 1 calc R . . . .
H20B H 0.6225 0.9886 0.8681 0.053 Uiso 1 1 calc R . . . .
C33 C 0.3481(3) 0.8681(2) 0.81801(12) 0.0463(5) Uani 1 1 d . . . . .
H33A H 0.3958 0.9442 0.8024 0.056 Uiso 1 1 calc R . . . .
H33B H 0.2540 0.8625 0.8318 0.056 Uiso 1 1 calc R . . . .
C8 C 0.6432(3) 0.4417(2) 0.61169(15) 0.0535(6) Uani 1 1 d . . . . .
H8 H 0.6752 0.3872 0.5922 0.064 Uiso 1 1 calc R . . . .
C21 C 0.7123(2) 0.72604(19) 0.88049(12) 0.0435(5) Uani 1 1 d . . . . .
C27 C 0.8669(2) 0.9455(2) 0.82902(13) 0.0472(5) Uani 1 1 d . . . . .
C39 C 0.0374(3) 0.5687(2) 0.73809(14) 0.0535(6) Uani 1 1 d . . . . .
H39 H -0.0097 0.6067 0.7079 0.064 Uiso 1 1 calc R . . . .
C3 C 0.6722(3) 0.8414(2) 0.47270(13) 0.0522(5) Uani 1 1 d . . . . .
H3 H 0.7015 0.8552 0.4260 0.063 Uiso 1 1 calc R . . . .
C9 C 0.5763(3) 0.4245(2) 0.67414(16) 0.0566(6) Uani 1 1 d . . . . .
H9 H 0.5602 0.3570 0.6968 0.068 Uiso 1 1 calc R . . . .
C41 C 0.2087(3) 0.7743(2) 0.59116(13) 0.0501(5) Uani 1 1 d . . . . .
H41 H 0.2672 0.7343 0.5804 0.060 Uiso 1 1 calc R . . . .
C2 C 0.6268(3) 0.9155(2) 0.50961(14) 0.0550(6) Uani 1 1 d . . . . .
H2 H 0.6226 0.9796 0.4876 0.066 Uiso 1 1 calc R . . . .
N7 N -0.2375(4) 0.2032(3) 0.6443(2) 0.1033(11) Uani 1 1 d . . . . .
C15 C 0.4356(3) 0.8239(2) 1.07826(14) 0.0577(6) Uani 1 1 d . . . . .
H15 H 0.5054 0.8394 1.1219 0.069 Uiso 1 1 calc R . . . .
C45 C 0.1085(3) 0.8573(3) 0.68044(16) 0.0633(7) Uani 1 1 d . . . . .
H45 H 0.0985 0.8732 0.7298 0.076 Uiso 1 1 calc R . . . .
C32 C 0.9866(3) 0.9607(3) 0.88451(16) 0.0653(7) Uani 1 1 d . . . . .
H32 H 0.9749 0.9119 0.9223 0.078 Uiso 1 1 calc R . . . .
C35 C 0.2557(3) 0.5640(2) 0.81196(15) 0.0605(6) Uani 1 1 d . . . . .
H35 H 0.3570 0.5981 0.8309 0.073 Uiso 1 1 calc R . . . .
C42 C 0.1336(3) 0.8090(2) 0.53273(15) 0.0617(6) Uani 1 1 d . . . . .
H42 H 0.1408 0.7915 0.4831 0.074 Uiso 1 1 calc R . . . .
C46 C -0.3330(5) 0.1689(3) 0.67307(19) 0.0820(10) Uani 1 1 d . . . . .
C22 C 0.7888(3) 0.6636(3) 0.85375(15) 0.0642(7) Uani 1 1 d . . . . .
H22 H 0.8273 0.6804 0.8095 0.077 Uiso 1 1 calc R . . . .
C14 C 0.8549(3) 0.6205(3) 0.38816(15) 0.0694(8) Uani 1 1 d . . . . .
H14 H 0.8992 0.6350 0.3454 0.083 Uiso 1 1 calc R . . . .
C37 C 0.0231(3) 0.4028(3) 0.80151(17) 0.0698(8) Uani 1 1 d . . . . .
H37 H -0.0322 0.3294 0.8132 0.084 Uiso 1 1 calc R . . . .
C18 C 0.2332(3) 0.7746(2) 0.95136(15) 0.0614(6) Uani 1 1 d . . . . .
H18 H 0.1646 0.7564 0.9070 0.074 Uiso 1 1 calc R . . . .
C43 C 0.0486(3) 0.8693(2) 0.54866(17) 0.0663(7) Uani 1 1 d . . . . .
H43 H 0.0004 0.8946 0.5098 0.080 Uiso 1 1 calc R . . . .
C28 C 0.8879(3) 1.0199(2) 0.77319(16) 0.0622(6) Uani 1 1 d . . . . .
H28 H 0.8086 1.0111 0.7356 0.075 Uiso 1 1 calc R . . . .
C16 C 0.2889(3) 0.7747(3) 1.08429(16) 0.0669(7) Uani 1 1 d . . . . .
H16 H 0.2590 0.7586 1.1306 0.080 Uiso 1 1 calc R . . . .
C26 C 0.6559(3) 0.6976(3) 0.94584(15) 0.0625(7) Uani 1 1 d . . . . .
H26 H 0.6057 0.7389 0.9655 0.075 Uiso 1 1 calc R . . . .
C44 C 0.0344(3) 0.8926(3) 0.62177(18) 0.0730(8) Uani 1 1 d . . . . .
H44 H -0.0251 0.9320 0.6320 0.088 Uiso 1 1 calc R . . . .
C36 C 0.1717(4) 0.4554(3) 0.82999(17) 0.0709(7) Uani 1 1 d . . . . .
H36 H 0.2168 0.4179 0.8617 0.085 Uiso 1 1 calc R . . . .
C38 C -0.0441(3) 0.4589(3) 0.75554(17) 0.0669(7) Uani 1 1 d . . . . .
H38 H -0.1450 0.4230 0.7360 0.080 Uiso 1 1 calc R . . . .
C17 C 0.1866(3) 0.7498(3) 1.01892(18) 0.0733(8) Uani 1 1 d . . . . .
H17 H 0.0855 0.7159 1.0208 0.088 Uiso 1 1 calc R . . . .
C13 C 0.8569(3) 0.5272(3) 0.42536(17) 0.0714(8) Uani 1 1 d . . . . .
H13 H 0.9046 0.4828 0.4071 0.086 Uiso 1 1 calc R . . . .
C31 C 1.1245(3) 1.0487(3) 0.8839(2) 0.0832(9) Uani 1 1 d . . . . .
H31 H 1.2046 1.0583 0.9211 0.100 Uiso 1 1 calc R . . . .
C25 C 0.6727(4) 0.6084(3) 0.98277(19) 0.0792(9) Uani 1 1 d . . . . .
H25 H 0.6307 0.5887 1.0258 0.095 Uiso 1 1 calc R . . . .
C23 C 0.8082(4) 0.5769(3) 0.89210(18) 0.0809(9) Uani 1 1 d . . . . .
H23 H 0.8612 0.5369 0.8739 0.097 Uiso 1 1 calc R . . . .
C24 C 0.7505(4) 0.5493(3) 0.95650(19) 0.0798(9) Uani 1 1 d . . . . .
H24 H 0.7640 0.4909 0.9822 0.096 Uiso 1 1 calc R . . . .
C29 C 1.0255(4) 1.1065(3) 0.7732(2) 0.0813(9) Uani 1 1 d . . . . .
H29 H 1.0388 1.1552 0.7354 0.098 Uiso 1 1 calc R . . . .
C30 C 1.1426(3) 1.1208(3) 0.8291(2) 0.0870(10) Uani 1 1 d . . . . .
H30 H 1.2347 1.1800 0.8294 0.104 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'
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'
S S 0.3331 0.5567 '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 102.97(2) . . ?
N1 Cu1 P1 116.58(5) . . ?
N1 Cu1 P2 123.12(5) . . ?
N1 Cu1 N2 80.22(7) . . ?
N2 Cu1 P1 123.39(5) . . ?
N2 Cu1 P2 110.92(5) . . ?
C34 P1 Cu1 113.15(7) . . ?
C34 P1 C40 106.41(10) . . ?
C34 P1 C33 105.49(10) . . ?
C40 P1 Cu1 119.01(7) . . ?
C40 P1 C33 102.41(10) . . ?
C33 P1 Cu1 109.08(7) . . ?
C20 P2 Cu1 111.07(7) . . ?
C21 P2 Cu1 112.64(7) . . ?
C21 P2 C20 106.18(10) . . ?
C21 P2 C27 104.13(10) . . ?
C27 P2 Cu1 121.59(8) . . ?
C27 P2 C20 99.58(10) . . ?
C5 N1 Cu1 113.53(13) . . ?
C1 N1 Cu1 128.55(14) . . ?
C1 N1 C5 117.92(18) . . ?
C19 N5 C20 120.88(17) . . ?
C19 N5 C33 120.20(17) . . ?
C20 N5 C33 115.10(18) . . ?
C6 N2 Cu1 111.55(13) . . ?
C10 N2 Cu1 130.63(15) . . ?
C10 N2 C6 117.24(18) . . ?
C19 N6 C15 118.1(2) . . ?
C14 N3 C11 115.6(2) . . ?
N1 C5 C6 116.86(17) . . ?
N1 C5 C4 122.98(18) . . ?
C4 C5 C6 120.15(18) . . ?
N2 C6 C5 116.59(17) . . ?
N2 C6 C7 123.13(18) . . ?
C7 C6 C5 120.28(19) . . ?
N5 C19 C18 122.1(2) . . ?
N6 C19 N5 116.63(19) . . ?
N6 C19 C18 121.3(2) . . ?
C6 C7 C12 119.06(19) . . ?
C6 C7 C8 117.8(2) . . ?
C8 C7 C12 123.2(2) . . ?
C13 N4 C12 115.6(2) . . ?
C39 C34 P1 124.09(18) . . ?
C35 C34 P1 117.40(18) . . ?
C35 C34 C39 118.2(2) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
C5 C4 C11 119.22(19) . . ?
C5 C4 C3 117.73(19) . . ?
C3 C4 C11 123.0(2) . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(2) . . ?
C9 C10 H10 118.4 . . ?
N4 C12 C7 118.1(2) . . ?
N4 C12 C11 121.5(2) . . ?
C11 C12 C7 120.43(19) . . ?
N3 C11 C4 118.0(2) . . ?
N3 C11 C12 121.7(2) . . ?
C12 C11 C4 120.2(2) . . ?
C41 C40 P1 116.83(17) . . ?
C45 C40 P1 124.30(18) . . ?
C45 C40 C41 118.8(2) . . ?
P2 C20 H20A 108.6 . . ?
P2 C20 H20B 108.6 . . ?
N5 C20 P2 114.68(14) . . ?
N5 C20 H20A 108.6 . . ?
N5 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
P1 C33 H33A 109.0 . . ?
P1 C33 H33B 109.0 . . ?
N5 C33 P1 113.03(14) . . ?
N5 C33 H33A 109.0 . . ?
N5 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C22 C21 P2 118.91(18) . . ?
C26 C21 P2 123.25(17) . . ?
C26 C21 C22 117.7(2) . . ?
C32 C27 P2 123.8(2) . . ?
C32 C27 C28 118.6(2) . . ?
C28 C27 P2 117.62(18) . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.3(2) . . ?
C38 C39 H39 119.8 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 H3 120.6 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C42 C41 H41 119.6 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 H2 119.9 . . ?
N6 C15 H15 117.8 . . ?
N6 C15 C16 124.3(2) . . ?
C16 C15 H15 117.8 . . ?
C40 C45 H45 119.9 . . ?
C40 C45 C44 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C27 C32 H32 119.9 . . ?
C27 C32 C31 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(3) . . ?
C36 C35 H35 119.7 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(3) . . ?
C43 C42 H42 120.2 . . ?
N7 C46 S1 176.4(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
N3 C14 H14 118.8 . . ?
N3 C14 C13 122.5(2) . . ?
C13 C14 H14 118.8 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C19 C18 H18 120.7 . . ?
C17 C18 C19 118.6(2) . . ?
C17 C18 H18 120.7 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(2) . . ?
C44 C43 H43 119.8 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.3(2) . . ?
C17 C16 H16 121.4 . . ?
C21 C26 H26 119.5 . . ?
C21 C26 C25 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.5(3) . . ?
C37 C38 H38 119.7 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N4 C13 C14 123.0(2) . . ?
N4 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 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 2.2335(6) . ?
Cu1 P2 2.2494(6) . ?
Cu1 N1 2.0472(17) . ?
Cu1 N2 2.0971(17) . ?
P1 C34 1.818(2) . ?
P1 C40 1.821(2) . ?
P1 C33 1.852(2) . ?
P2 C20 1.862(2) . ?
P2 C21 1.819(2) . ?
P2 C27 1.827(2) . ?
S1 C46 1.620(5) . ?
N1 C5 1.349(3) . ?
N1 C1 1.336(3) . ?
N5 C19 1.393(3) . ?
N5 C20 1.460(3) . ?
N5 C33 1.461(3) . ?
N2 C6 1.353(3) . ?
N2 C10 1.336(3) . ?
N6 C19 1.339(3) . ?
N6 C15 1.342(3) . ?
N3 C11 1.352(3) . ?
N3 C14 1.323(3) . ?
C5 C6 1.453(3) . ?
C5 C4 1.400(3) . ?
C6 C7 1.402(3) . ?
C19 C18 1.402(3) . ?
C7 C12 1.456(3) . ?
C7 C8 1.402(3) . ?
N4 C12 1.355(3) . ?
N4 C13 1.316(4) . ?
C34 C39 1.395(3) . ?
C34 C35 1.393(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.392(3) . ?
C4 C11 1.457(3) . ?
C4 C3 1.402(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(3) . ?
C12 C11 1.394(3) . ?
C40 C41 1.390(3) . ?
C40 C45 1.387(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C8 H8 0.9300 . ?
C8 C9 1.368(4) . ?
C21 C22 1.389(3) . ?
C21 C26 1.378(3) . ?
C27 C32 1.385(3) . ?
C27 C28 1.392(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.360(3) . ?
C9 H9 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.389(3) . ?
C2 H2 0.9300 . ?
N7 C46 1.091(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.390(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.392(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.374(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.386(4) . ?
C37 H37 0.9300 . ?
C37 C36 1.368(4) . ?
C37 C38 1.374(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.370(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.374(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.384(4) . ?
C44 H44 0.9300 . ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C17 H17 0.9300 . ?
C13 H13 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.359(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.365(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(5) . ?
C24 H24 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.373(5) . ?
C30 H30 0.9300 . ?
