#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:10:00 +0300 (Sun, 05 May 2024) $
#$Revision: 291589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248359.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_7248359
loop_
_publ_author_name
'Mou, Wen-Long'
'Gao, Cheng-Jie'
'Li, Zi-Xi'
'Fan, Si-Jie'
'Hou, Chuan-Bin'
'Zhao, Jing-Tong'
'Zhang, Shuai'
'Li, Zhong-Feng'
'Han, Hong-Liang'
'Duan, Chun-Bo'
'Wang, Guo'
'Jin, Qiong-Hua'
_publ_section_title
;
 Synthesis and luminescent properties of three excellent yellow emissive
 Cu(i) complexes based on the diphosphine ligand and the diimine ligand
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2297
_journal_page_last               2305
_journal_paper_doi               10.1039/D4CE00206G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C46 H36 Cl Cu N2 O P2, C H2 Cl2, C H4 O'
_chemical_formula_sum            'C48 H42 Cl3 Cu N2 O2 P2'
_chemical_formula_weight         910.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-09 deposited with the CCDC.	2024-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.9420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.52970(10)
_cell_length_b                   19.3980(2)
_cell_length_c                   15.05820(10)
_cell_measurement_reflns_used    14114
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.9550
_cell_measurement_theta_min      4.4010
_cell_volume                     4468.09(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)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  88.00   0.50    1.00    --    0.00  19.00 150.00  166
  2  ω    -66.00  12.00   0.50    1.00    --    0.00 -37.00   0.00  156
  3  ω     35.00  61.00   0.50    1.00    --    0.00  19.00  90.00   52
  4  ω     -5.00  31.00   0.50    1.00    --    0.00  19.00 -60.00   72
  5  ω    -14.00  19.00   0.50    1.00    --    0.00  37.00  60.00   66
  6  ω     90.00 182.00   0.50    4.00    --   94.00  77.00  90.00  184
  7  ω     75.00 111.00   0.50    4.00    --   94.00 -45.00 -30.00   72
  8  ω     11.00 105.00   0.50    4.00    --   94.00 -15.00 -60.00  188
  9  ω    149.00 183.00   0.50    4.00    --   94.00  45.00-150.00   68
 10  ω     91.00 126.00   0.50    4.00    --   94.00  45.00-150.00   70
 11  ω     25.00 117.00   0.50    4.00    --   94.00 -77.00 -60.00  184
 12  ω     41.00 106.00   0.50    4.00    --   94.00 -30.00 -60.00  130
 13  ω     25.00  87.00   0.50    4.00    --   94.00 -15.00  90.00  124
 14  ω     81.00 107.00   0.50    4.00    --   94.00 -82.00 -90.00   52
 15  ω      5.00  45.00   0.50    4.00    --   94.00 -82.00 -90.00   80
;
_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      0.0136935000
_diffrn_orient_matrix_UB_12      -0.0727216000
_diffrn_orient_matrix_UB_13      0.0411501000
_diffrn_orient_matrix_UB_21      0.0996409000
_diffrn_orient_matrix_UB_22      0.0083379000
_diffrn_orient_matrix_UB_23      0.0073815000
_diffrn_orient_matrix_UB_31      0.0053266000
_diffrn_orient_matrix_UB_32      0.0308154000
_diffrn_orient_matrix_UB_33      0.0950734000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.401
_diffrn_reflns_theta_min         4.411
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57736
_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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.076
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8854
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0622
_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)+(0.1306P)²+2.6053P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7585
_reflns_number_total             8854
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00206g12.cif
_cod_data_source_block           lzx-148
_cod_depositor_comments
'Adding full bibliography for 7248357--7248359.cif.'
_cod_database_code               7248359
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H N O P Cu Cl'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.514
_shelx_estimated_absorpt_t_min   0.415
_reflns_odcompleteness_completeness 99.90
_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
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C48
 1.43 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C32(H32), C2(H2), C21(H21), C23(H23), C22(H22), C36(H36),
 C11(H11), C20(H20), C15(H15), C37(H37), C30(H30), C6(H6), C38(H38), C16(H16),
 C26(H26), C17(H17), C40(H40), C33(H33), C8(H8), C10(H10), C35(H35), C43(H43),
 C3(H3), C41(H41), C34(H34), C5(H5), C9(H9), C28(H28), C27(H27), C45(H45),
 C42(H42), C29(H29), C4(H4), C46(H46)
3.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2A)
;
_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 1.684
_oxdiff_exptl_absorpt_empirical_full_min 0.604
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28419(3) 0.56066(2) 0.31023(3) 0.04531(16) Uani 1 1 d . . . . .
P1 P 0.17086(5) 0.53867(4) 0.38344(5) 0.04051(19) Uani 1 1 d . . . . .
P2 P 0.23989(5) 0.61866(4) 0.18038(5) 0.0449(2) Uani 1 1 d . . . . .
Cl1 Cl 0.35462(6) 0.45534(5) 0.29967(6) 0.0668(3) Uani 1 1 d . . . . .
O1 O 0.13320(14) 0.68103(11) 0.30025(14) 0.0509(5) Uani 1 1 d . . . . .
Cl2 Cl 0.63195(18) 0.7576(2) 0.33658(19) 0.1973(13) Uani 1 1 d . . . . .
Cl3 Cl 0.80074(18) 0.81219(17) 0.4062(2) 0.2018(13) Uani 1 1 d . . . . .
N1 N 0.37893(17) 0.61588(14) 0.39588(18) 0.0508(6) Uani 1 1 d . . . . .
C7 C 0.0809(2) 0.49096(15) 0.31609(19) 0.0456(6) Uani 1 1 d . . . . .
C39 C 0.5119(2) 0.69277(18) 0.5014(2) 0.0535(7) Uani 1 1 d . . . . .
C13 C 0.11486(19) 0.61115(15) 0.4280(2) 0.0437(6) Uani 1 1 d . . . . .
C12 C -0.0066(2) 0.50358(17) 0.3182(2) 0.0517(7) Uani 1 1 d . . . . .
H12 H -0.0217 0.5373 0.3565 0.062 Uiso 1 1 calc R . . . .
C1 C 0.2016(2) 0.48550(16) 0.48473(19) 0.0465(6) Uani 1 1 d . . . . .
C31 C 0.2843(2) 0.70581(17) 0.1821(2) 0.0505(7) Uani 1 1 d . . . . .
C18 C 0.1033(2) 0.67330(16) 0.3820(2) 0.0481(6) Uani 1 1 d . . . . .
C25 C 0.2597(2) 0.5855(2) 0.0722(2) 0.0562(8) Uani 1 1 d . . . . .
C19 C 0.07869(19) 0.65570(16) 0.2236(2) 0.0478(7) Uani 1 1 d . . . . .
C24 C 0.12077(19) 0.62823(16) 0.1573(2) 0.0479(7) Uani 1 1 d . . . . .
C14 C 0.0851(2) 0.60721(17) 0.5106(2) 0.0516(7) Uani 1 1 d . . . . .
H14 H 0.0927 0.5665 0.5437 0.062 Uiso 1 1 calc R . . . .
C32 C 0.2341(3) 0.7656(2) 0.1691(3) 0.0625(9) Uani 1 1 d . . . . .
H32 H 0.1735 0.7621 0.1570 0.075 Uiso 1 1 calc R . . . .
C2 C 0.2749(2) 0.5040(2) 0.5451(2) 0.0627(9) Uani 1 1 d . . . . .
H2 H 0.3084 0.5415 0.5331 0.075 Uiso 1 1 calc R . . . .
C21 C -0.0617(2) 0.6304(2) 0.1373(3) 0.0663(10) Uani 1 1 d . . . . .
H21 H -0.1223 0.6316 0.1302 0.080 Uiso 1 1 calc R . . . .
C23 C 0.0678(2) 0.60064(19) 0.0807(2) 0.0558(8) Uani 1 1 d . . . . .
H23 H 0.0937 0.5818 0.0350 0.067 Uiso 1 1 calc R . . . .
C44 C 0.5837(2) 0.7347(2) 0.5538(2) 0.0625(9) Uani 1 1 d . . . . .
C22 C -0.0221(2) 0.6011(2) 0.0720(3) 0.0642(9) Uani 1 1 d . . . . .
H22 H -0.0561 0.5813 0.0215 0.077 Uiso 1 1 calc R . . . .
C36 C 0.3752(2) 0.7125(2) 0.2018(3) 0.0634(9) Uani 1 1 d . . . . .
H36 H 0.4102 0.6734 0.2118 0.076 Uiso 1 1 calc R . . . .
C11 C -0.0717(2) 0.4667(2) 0.2640(3) 0.0643(9) Uani 1 1 d . . . . .
H11 H -0.1302 0.4758 0.2659 0.077 Uiso 1 1 calc R . . . .
C20 C -0.0118(2) 0.65830(19) 0.2138(3) 0.0593(8) Uani 1 1 d . . . . .
H20 H -0.0385 0.6785 0.2581 0.071 Uiso 1 1 calc R . . . .
C15 C 0.0447(2) 0.6627(2) 0.5439(2) 0.0597(8) Uani 1 1 d . . . . .
H15 H 0.0240 0.6587 0.5980 0.072 Uiso 1 1 calc R . . . .
C37 C 0.3686(2) 0.6821(2) 0.4143(3) 0.0628(9) Uani 1 1 d . . . . .
H37 H 0.3154 0.7028 0.3912 0.075 Uiso 1 1 calc R . . . .
C30 C 0.2708(3) 0.6285(3) 0.0011(2) 0.0731(11) Uani 1 1 d . . . . .
H30 H 0.2709 0.6761 0.0087 0.088 Uiso 1 1 calc R . . . .
N2 N 0.7179(3) 0.8170(3) 0.6465(3) 0.0971(14) Uani 1 1 d . . . . .
C6 C 0.1536(3) 0.42805(19) 0.5025(3) 0.0641(9) Uani 1 1 d . . . . .
H6 H 0.1047 0.4145 0.4615 0.077 Uiso 1 1 calc R . . . .
C38 C 0.4316(3) 0.7215(2) 0.4652(3) 0.0665(9) Uani 1 1 d . . . . .
H38 H 0.4206 0.7676 0.4757 0.080 Uiso 1 1 calc R . . . .
C16 C 0.0353(2) 0.7236(2) 0.4971(3) 0.0665(10) Uani 1 1 d . . . . .
H16 H 0.0085 0.7610 0.5198 0.080 Uiso 1 1 calc R . . . .
C26 C 0.2581(3) 0.5150(2) 0.0588(3) 0.0739(11) Uani 1 1 d . . . . .
H26 H 0.2509 0.4857 0.1059 0.089 Uiso 1 1 calc R . . . .
C17 C 0.0653(3) 0.72956(18) 0.4165(3) 0.0625(9) Uani 1 1 d . . . . .
H17 H 0.0601 0.7712 0.3855 0.075 Uiso 1 1 calc R . . . .
C40 C 0.5223(3) 0.6243(2) 0.4846(3) 0.0748(12) Uani 1 1 d . . . . .
H40 H 0.5742 0.6021 0.5084 0.090 Uiso 1 1 calc R . . . .
C33 C 0.2725(3) 0.8300(2) 0.1740(3) 0.0749(11) Uani 1 1 d . . . . .
H33 H 0.2378 0.8694 0.1654 0.090 Uiso 1 1 calc R . . . .
C8 C 0.1029(3) 0.4404(2) 0.2592(3) 0.0705(11) Uani 1 1 d . . . . .
H8 H 0.1612 0.4313 0.2563 0.085 Uiso 1 1 calc R . . . .
C10 C -0.0494(3) 0.4165(2) 0.2071(3) 0.0783(12) Uani 1 1 d . . . . .
H10 H -0.0928 0.3920 0.1699 0.094 Uiso 1 1 calc R . . . .
C35 C 0.4137(3) 0.7778(3) 0.2067(3) 0.0748(11) Uani 1 1 d . . . . .
H35 H 0.4742 0.7818 0.2203 0.090 Uiso 1 1 calc R . . . .
C43 C 0.5696(3) 0.8009(2) 0.5837(3) 0.0789(12) Uani 1 1 d . . . . .
H43 H 0.5138 0.8200 0.5724 0.095 Uiso 1 1 calc R . . . .
C3 C 0.2986(3) 0.4663(3) 0.6242(3) 0.0810(12) Uani 1 1 d . . . . .
H3 H 0.3475 0.4792 0.6656 0.097 Uiso 1 1 calc R . . . .
C41 C 0.4551(2) 0.5877(2) 0.4317(3) 0.0704(11) Uani 1 1 d . . . . .
H41 H 0.4639 0.5413 0.4209 0.085 Uiso 1 1 calc R . . . .
C34 C 0.3631(3) 0.8360(2) 0.1917(3) 0.0772(11) Uani 1 1 d . . . . .
H34 H 0.3893 0.8792 0.1933 0.093 Uiso 1 1 calc R . . . .
C5 C 0.1786(4) 0.3913(2) 0.5811(3) 0.0835(13) Uani 1 1 d . . . . .
H5 H 0.1461 0.3531 0.5930 0.100 Uiso 1 1 calc R . . . .
C9 C 0.0359(3) 0.4033(3) 0.2059(3) 0.0872(14) Uani 1 1 d . . . . .
H9 H 0.0504 0.3685 0.1686 0.105 Uiso 1 1 calc R . . . .
C28 C 0.2794(3) 0.5306(4) -0.0929(3) 0.0997(19) Uani 1 1 d . . . . .
H28 H 0.2864 0.5121 -0.1483 0.120 Uiso 1 1 calc R . . . .
C27 C 0.2671(3) 0.4876(3) -0.0239(4) 0.0945(16) Uani 1 1 d . . . . .
H27 H 0.2649 0.4401 -0.0326 0.113 Uiso 1 1 calc R . . . .
C45 C 0.6676(3) 0.7102(3) 0.5747(3) 0.0808(12) Uani 1 1 d . . . . .
H45 H 0.6811 0.6655 0.5596 0.097 Uiso 1 1 calc R . . . .
C42 C 0.6380(4) 0.8380(3) 0.6300(3) 0.0910(14) Uani 1 1 d . . . . .
H42 H 0.6260 0.8814 0.6511 0.109 Uiso 1 1 calc R . . . .
C29 C 0.2815(3) 0.6008(4) -0.0808(3) 0.0949(17) Uani 1 1 d . . . . .
H29 H 0.2901 0.6296 -0.1278 0.114 Uiso 1 1 calc R . . . .
C4 C 0.2503(4) 0.4101(3) 0.6414(3) 0.0838(13) Uani 1 1 d . . . . .
H4 H 0.2665 0.3850 0.6942 0.101 Uiso 1 1 calc R . . . .
C46 C 0.7319(3) 0.7537(4) 0.6188(4) 0.1005(17) Uani 1 1 d . . . . .
H46 H 0.7890 0.7373 0.6298 0.121 Uiso 1 1 calc R . . . .
C47 C 0.6943(12) 0.8207(5) 0.3550(9) 0.314(12) Uani 1 1 d . . . . .
H47A H 0.6671 0.8529 0.3910 0.377 Uiso 1 1 calc R . . . .
H47B H 0.6948 0.8428 0.2973 0.377 Uiso 1 1 calc R . . . .
O2 O 0.5124(4) 0.9922(6) 0.7092(5) 0.224(4) Uani 1 1 d D . . . .
H2A H 0.4723 1.0016 0.7362 0.337 Uiso 1 1 calc GR . . . .
C48 C 0.4946(5) 1.0182(8) 0.6249(6) 0.209(6) Uani 1 1 d D . . . .
H48A H 0.5372 1.0019 0.5907 0.314 Uiso 1 1 calc GR . . . .
H48B H 0.4965 1.0676 0.6276 0.314 Uiso 1 1 calc GR . . . .
H48C H 0.4374 1.0036 0.5964 0.314 Uiso 1 1 calc GR . . . .
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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 Cl1 106.24(4) . . ?
P2 Cu1 P1 111.58(3) . . ?
P2 Cu1 Cl1 116.95(4) . . ?
N1 Cu1 P1 108.68(8) . . ?
N1 Cu1 P2 110.97(8) . . ?
N1 Cu1 Cl1 101.74(8) . . ?
C7 P1 Cu1 114.04(10) . . ?
C7 P1 C13 102.99(13) . . ?
C7 P1 C1 103.92(14) . . ?
C13 P1 Cu1 119.19(10) . . ?
C1 P1 Cu1 113.38(10) . . ?
C1 P1 C13 101.42(13) . . ?
C31 P2 Cu1 113.05(10) . . ?
C31 P2 C25 102.57(16) . . ?
C31 P2 C24 106.02(14) . . ?
C25 P2 Cu1 121.57(12) . . ?
C25 P2 C24 100.75(15) . . ?
C24 P2 Cu1 111.21(10) . . ?
C18 O1 C19 116.4(2) . . ?
C37 N1 Cu1 122.0(2) . . ?
C37 N1 C41 116.3(3) . . ?
C41 N1 Cu1 121.7(2) . . ?
C12 C7 P1 123.8(2) . . ?
C8 C7 P1 117.1(3) . . ?
C8 C7 C12 119.2(3) . . ?
C38 C39 C44 121.8(3) . . ?
C40 C39 C44 121.8(3) . . ?
C40 C39 C38 116.4(3) . . ?
C18 C13 P1 120.7(2) . . ?
C18 C13 C14 117.1(3) . . ?
C14 C13 P1 122.1(2) . . ?
C11 C12 C7 121.0(3) . . ?
C2 C1 P1 118.0(3) . . ?
C2 C1 C6 119.4(3) . . ?
C6 C1 P1 122.6(3) . . ?
C32 C31 P2 124.7(3) . . ?
C32 C31 C36 118.3(3) . . ?
C36 C31 P2 117.0(3) . . ?
C13 C18 O1 120.0(3) . . ?
C17 C18 O1 118.3(3) . . ?
C17 C18 C13 121.7(3) . . ?
C30 C25 P2 122.4(3) . . ?
C26 C25 P2 118.5(3) . . ?
C26 C25 C30 118.9(4) . . ?
C24 C19 O1 115.8(3) . . ?
C20 C19 O1 122.2(3) . . ?
C20 C19 C24 122.0(3) . . ?
C19 C24 P2 119.1(2) . . ?
C19 C24 C23 117.1(3) . . ?
C23 C24 P2 123.2(3) . . ?
C15 C14 C13 121.3(3) . . ?
C33 C32 C31 121.4(4) . . ?
C1 C2 C3 119.7(4) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C23 C24 121.1(4) . . ?
C43 C44 C39 122.0(4) . . ?
C45 C44 C39 121.7(4) . . ?
C45 C44 C43 116.3(4) . . ?
C21 C22 C23 120.4(3) . . ?
C35 C36 C31 120.2(4) . . ?
C10 C11 C12 119.6(4) . . ?
C21 C20 C19 119.0(4) . . ?
C16 C15 C14 120.0(3) . . ?
N1 C37 C38 123.8(3) . . ?
C29 C30 C25 120.2(5) . . ?
C42 N2 C46 115.9(4) . . ?
C5 C6 C1 119.9(4) . . ?
C37 C38 C39 120.2(4) . . ?
C15 C16 C17 120.2(3) . . ?
C25 C26 C27 120.7(5) . . ?
C16 C17 C18 119.7(3) . . ?
C39 C40 C41 120.0(4) . . ?
C32 C33 C34 119.8(4) . . ?
C7 C8 C9 118.8(4) . . ?
C9 C10 C11 119.6(4) . . ?
C34 C35 C36 120.7(4) . . ?
C42 C43 C44 119.9(5) . . ?
C4 C3 C2 120.4(4) . . ?
N1 C41 C40 123.3(4) . . ?
C35 C34 C33 119.7(4) . . ?
C4 C5 C6 120.7(4) . . ?
C10 C9 C8 121.8(4) . . ?
C27 C28 C29 120.3(4) . . ?
C28 C27 C26 119.8(5) . . ?
C44 C45 C46 118.4(5) . . ?
N2 C42 C43 124.6(5) . . ?
C28 C29 C30 120.1(5) . . ?
C5 C4 C3 119.9(4) . . ?
N2 C46 C45 124.8(5) . . ?
Cl2 C47 Cl3 121.9(7) . . ?
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 2.2728(8) . ?
Cu1 P2 2.2578(8) . ?
Cu1 Cl1 2.3358(9) . ?
Cu1 N1 2.078(3) . ?
P1 C7 1.830(3) . ?
P1 C13 1.840(3) . ?
P1 C1 1.835(3) . ?
P2 C31 1.825(3) . ?
P2 C25 1.827(3) . ?
P2 C24 1.832(3) . ?
O1 C18 1.397(4) . ?
O1 C19 1.397(4) . ?
Cl2 C47 1.556(11) . ?
Cl3 C47 1.707(15) . ?
N1 C37 1.329(4) . ?
N1 C41 1.329(4) . ?
C7 C12 1.386(4) . ?
C7 C8 1.383(5) . ?
C39 C44 1.492(5) . ?
C39 C38 1.388(5) . ?
C39 C40 1.367(5) . ?
C13 C18 1.386(4) . ?
C13 C14 1.402(4) . ?
C12 C11 1.384(5) . ?
C1 C2 1.376(5) . ?
C1 C6 1.392(5) . ?
C31 C32 1.392(5) . ?
C31 C36 1.398(5) . ?
C18 C17 1.384(5) . ?
C25 C30 1.392(5) . ?
C25 C26 1.381(6) . ?
C19 C24 1.391(5) . ?
C19 C20 1.388(4) . ?
C24 C23 1.402(4) . ?
C14 C15 1.383(5) . ?
C32 C33 1.381(5) . ?
C2 C3 1.392(5) . ?
C21 C22 1.371(6) . ?
C21 C20 1.382(6) . ?
C23 C22 1.380(5) . ?
C44 C43 1.390(6) . ?
C44 C45 1.372(6) . ?
C36 C35 1.397(6) . ?
C11 C10 1.380(6) . ?
C15 C16 1.371(6) . ?
C37 C38 1.368(5) . ?
C30 C29 1.382(6) . ?
N2 C42 1.289(7) . ?
N2 C46 1.326(8) . ?
C6 C5 1.379(5) . ?
C16 C17 1.378(6) . ?
C26 C27 1.383(6) . ?
C40 C41 1.393(5) . ?
C33 C34 1.392(6) . ?
C8 C9 1.399(5) . ?
C10 C9 1.353(6) . ?
C35 C34 1.372(7) . ?
C43 C42 1.370(6) . ?
C3 C4 1.373(7) . ?
C5 C4 1.358(7) . ?
C28 C27 1.372(9) . ?
C28 C29 1.373(9) . ?
C45 C46 1.385(6) . ?
O2 C48 1.350(8) . ?
