#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:50:55 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707690.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_7707690
loop_
_publ_author_name
'Sun, Zhen-Zhou'
'Zhu, Ning'
'Pan, Xun'
'Wang, Guo'
'Li, Zhong-Feng'
'Xin, Xiu-Lan'
'Han, Hong-Liang'
'Feng, Yue-Bing'
'Jin, Qiong-Hua'
'Yang, Yu-Ping'
'Yang, Wei'
_publ_section_title
;
 A new application of terahertz time-domain absorption spectra in
 luminescent complexes: characterization of the C-Hπ weak interactions in
 Cu(I) complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10214
_journal_page_last               10224
_journal_paper_doi               10.1039/d1dt01023a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C45 H36 Cu N6 P2, Cl O4'
_chemical_formula_sum            'C45 H36 Cl Cu N6 O4 P2'
_chemical_formula_weight         885.73
_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             2017-07-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.6136(6)
_cell_angle_beta                 95.5540(7)
_cell_angle_gamma                106.3598(8)
_cell_formula_units_Z            2
_cell_length_a                   8.73042(9)
_cell_length_b                   12.10099(11)
_cell_length_c                   20.22005(13)
_cell_measurement_reflns_used    17789
_cell_measurement_temperature    98.00(10)
_cell_measurement_theta_max      73.6470
_cell_measurement_theta_min      3.8240
_cell_volume                     2030.93(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      N~2~
_diffrn_ambient_temperature      98.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  89.00   0.50    0.50    --    0.00  19.00  60.00  214
  2  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00 -60.00  212
  3  ω    -89.00  10.00   0.50    0.50    --    0.00 -37.00-150.00  198
  4  ω     25.00  89.00   0.50    0.50    --    0.00  77.00 120.00  128
  5  ω    -29.00  15.00   0.50    0.50    --    0.00  77.00 120.00   88
  6  ω     57.00  88.00   0.50    0.50    --    0.00  82.00 150.00   62
  7  ω    -40.00  17.00   0.50    0.50    --    0.00 -37.00-120.00  114
  8  ω      6.00 111.00   0.50    1.00    --   94.60 -30.00 -30.00  210
  9  ω    135.00 178.00   0.50    1.00    --   94.60  82.00-120.00   86
 10  ω      6.00 114.00   0.50    1.00    --   94.60 -45.00 120.00  216
 11  ω     48.00 113.00   0.50    1.00    --   94.60 -15.00 -60.00  130
 12  ω      7.00  45.00   0.50    1.00    --   94.60 -15.00 -60.00   76
 13  ω     52.00 123.00   0.50    1.00    --   94.60 -82.00  90.00  142
 14  ω     87.00 184.00   0.50    1.00    --   94.60  15.00 -60.00  194
 15  ω     31.00 126.00   0.50    1.00    --   94.60 -82.00 -60.00  190
 16  ω     75.00 100.00   0.50    1.00    --   94.60  82.00-120.00   50
 17  ω     81.00 114.00   0.50    1.00    --   94.60 -82.00   0.00   66
 18  ω     87.00 126.00   0.50    1.00    --   94.60 -82.00 150.00   78
 19  ω    117.00 184.00   0.50    1.00    --   94.60  30.00-120.00  134
 20  ω     52.00 112.00   0.50    1.00    --   94.60 -61.00 150.00  120
 21  ω     65.00 113.00   0.50    1.00    --   94.60  77.00 120.00   96
 22  ω    135.00 161.00   0.50    1.00    --   94.60  77.00 120.00   52
 23  ω     93.00 119.00   0.50    1.00    --   94.60 -82.00-150.00   52
 24  ω      5.00  47.00   0.50    1.00    --   94.60 -82.00-150.00   84
 25  ω     43.00  80.00   0.50    1.00    --   94.60 -82.00 150.00   74
 26  ω      5.00 101.00   0.50    1.00    --   94.60 -61.00 -60.00  192
;
_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      0.1097966000
_diffrn_orient_matrix_UB_12      0.0283955000
_diffrn_orient_matrix_UB_13      -0.0556151000
_diffrn_orient_matrix_UB_21      0.1477899000
_diffrn_orient_matrix_UB_22      0.0441786000
_diffrn_orient_matrix_UB_23      0.0530738000
_diffrn_orient_matrix_UB_31      0.0203669000
_diffrn_orient_matrix_UB_32      -0.1224945000
_diffrn_orient_matrix_UB_33      -0.0016602000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23122
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.862
_diffrn_reflns_theta_min         3.824
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68612
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0556
_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)+(0.1040P)²+1.3810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7361
_reflns_number_total             7959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01023a2.cif
_cod_data_source_block           20171229-8
_cod_depositor_comments
'Adding full bibliography for 7707686--7707690.cif.'
_cod_database_code               7707690
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C20 H30 N2 P2 Cu1 Cl1 O4'
_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 99.53
_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:
 C45(H45), C28(H28), C1(H1), C8(H8), C35(H35), C19(H19), C39(H39), C32(H32),
 C16(H16), C10(H10), C37(H37), C42(H42), C41(H41), C2(H2), C30(H30), C44(H44),
 C43(H43), C3(H3), C18(H18), C29(H29), C38(H38), C17(H17), C13(H13), C36(H36),
 C26(H26), C31(H31), C22(H22), C14(H14), C9(H9), C24(H24), C25(H25), C23(H23)
;
_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 4.658
_oxdiff_exptl_absorpt_empirical_full_min 0.321
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 0.40472(4) 0.74796(3) 0.27155(2) 0.01697(13) Uani 1 1 d . . . . .
Cl1 Cl 0.43508(7) 0.30250(5) 0.24999(3) 0.02393(16) Uani 1 1 d . . . . .
P1 P 0.66642(6) 0.76884(5) 0.26286(3) 0.01647(16) Uani 1 1 d . . . . .
P2 P 0.28918(6) 0.68613(5) 0.16798(3) 0.01618(15) Uani 1 1 d . . . . .
N2 N 0.3657(2) 0.87162(18) 0.33787(10) 0.0177(4) Uani 1 1 d . . . . .
O2 O 0.5759(3) 0.40007(19) 0.26358(13) 0.0413(5) Uani 1 1 d . . . . .
N1 N 0.3588(2) 0.65172(19) 0.35143(10) 0.0194(4) Uani 1 1 d . . . . .
O1 O 0.3553(3) 0.28520(19) 0.30948(11) 0.0360(5) Uani 1 1 d . . . . .
N6 N 0.5680(2) 0.65166(19) 0.01769(11) 0.0202(4) Uani 1 1 d . . . . .
N5 N 0.5825(2) 0.67039(18) 0.13345(10) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.2766(3) 0.6931(2) 0.58309(12) 0.0280(5) Uani 1 1 d . . . . .
O3 O 0.3268(3) 0.3250(3) 0.19857(12) 0.0514(7) Uani 1 1 d . . . . .
N4 N 0.2546(3) 0.9180(2) 0.56625(11) 0.0270(5) Uani 1 1 d . . . . .
O4 O 0.4788(3) 0.2002(2) 0.23143(15) 0.0504(6) Uani 1 1 d . . . . .
C6 C 0.3397(3) 0.7142(2) 0.40633(12) 0.0170(5) Uani 1 1 d . . . . .
C34 C 0.0919(3) 0.5786(2) 0.15072(13) 0.0189(5) Uani 1 1 d . . . . .
C40 C 0.2853(3) 0.7999(2) 0.11356(13) 0.0183(5) Uani 1 1 d . . . . .
C45 C 0.3158(3) 0.7942(2) 0.04708(13) 0.0214(5) Uani 1 1 d . . . . .
H45 H 0.3324 0.7275 0.0276 0.026 Uiso 1 1 calc R . . . .
C5 C 0.3390(3) 0.8326(2) 0.39890(12) 0.0170(5) Uani 1 1 d . . . . .
C28 C 0.7035(3) 0.9772(2) 0.20816(13) 0.0217(5) Uani 1 1 d . . . . .
H28 H 0.5926 0.9500 0.1970 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6551(3) 0.6989(2) 0.07578(12) 0.0181(5) Uani 1 1 d . . . . .
C1 C 0.3706(3) 0.9814(2) 0.33104(13) 0.0213(5) Uani 1 1 d . . . . .
H1 H 0.3920 1.0100 0.2902 0.026 Uiso 1 1 calc R . . . .
C8 C 0.3307(3) 0.5556(2) 0.47327(14) 0.0247(5) Uani 1 1 d . . . . .
H8 H 0.3215 0.5232 0.5137 0.030 Uiso 1 1 calc R . . . .
C12 C 0.2975(3) 0.7404(2) 0.52437(12) 0.0210(5) Uani 1 1 d . . . . .
C35 C 0.0400(3) 0.5068(2) 0.20040(14) 0.0247(5) Uani 1 1 d . . . . .
H35 H 0.1037 0.5166 0.2412 0.030 Uiso 1 1 calc R . . . .
C19 C 0.6387(3) 0.6718(2) -0.03841(13) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.5784 0.6391 -0.0790 0.027 Uiso 1 1 calc R . . . .
C39 C -0.0054(3) 0.5640(2) 0.09001(13) 0.0213(5) Uani 1 1 d . . . . .
H39 H 0.0283 0.6111 0.0564 0.026 Uiso 1 1 calc R . . . .
C32 C 0.9516(3) 0.9507(2) 0.25819(14) 0.0239(5) Uani 1 1 d . . . . .
H32 H 1.0075 0.9062 0.2804 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3140(3) 0.9018(2) 0.45276(12) 0.0194(5) Uani 1 1 d . . . . .
C11 C 0.2884(3) 0.8525(2) 0.51608(12) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.8116(3) 0.7743(2) 0.07931(13) 0.0218(5) Uani 1 1 d . . . . .
H16 H 0.8668 0.8115 0.1200 0.026 Uiso 1 1 calc R . . . .
C10 C 0.3645(3) 0.5438(2) 0.35722(14) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.3783 0.5007 0.3197 0.030 Uiso 1 1 calc R . . . .
C20 C 0.6824(3) 0.6646(2) 0.19499(12) 0.0190(5) Uani 1 1 d . . . . .
H20A H 0.7937 0.6810 0.1865 0.023 Uiso 1 1 calc R . . . .
H20B H 0.6490 0.5869 0.2088 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3241(3) 0.6691(2) 0.46844(13) 0.0196(5) Uani 1 1 d . . . . .
C37 C -0.2029(3) 0.4074(2) 0.12896(15) 0.0280(6) Uani 1 1 d . . . . .
H37 H -0.3013 0.3503 0.1217 0.034 Uiso 1 1 calc R . . . .
C42 C 0.2653(3) 0.9946(2) 0.10408(15) 0.0282(6) Uani 1 1 d . . . . .
H42 H 0.2475 1.0612 0.1231 0.034 Uiso 1 1 calc R . . . .
C41 C 0.2593(3) 0.9007(2) 0.14127(13) 0.0231(5) Uani 1 1 d . . . . .
H41 H 0.2375 0.9052 0.1853 0.028 Uiso 1 1 calc R . . . .
C2 C 0.3453(3) 1.0558(2) 0.38181(14) 0.0248(5) Uani 1 1 d . . . . .
H2 H 0.3481 1.1314 0.3745 0.030 Uiso 1 1 calc R . . . .
C33 C 0.4142(3) 0.6043(2) 0.12885(12) 0.0184(5) Uani 1 1 d . . . . .
H33A H 0.4057 0.5339 0.1505 0.022 Uiso 1 1 calc R . . . .
H33B H 0.3723 0.5824 0.0822 0.022 Uiso 1 1 calc R . . . .
C21 C 0.7813(3) 0.7364(2) 0.33554(13) 0.0204(5) Uani 1 1 d . . . . .
C27 C 0.7843(3) 0.9086(2) 0.24199(12) 0.0184(5) Uani 1 1 d . . . . .
C30 C 0.9529(3) 1.1265(2) 0.20766(14) 0.0264(6) Uani 1 1 d . . . . .
H30 H 1.0090 1.1989 0.1965 0.032 Uiso 1 1 calc R . . . .
C44 C 0.3215(3) 0.8880(2) 0.00988(14) 0.0246(5) Uani 1 1 d . . . . .
H44 H 0.3412 0.8833 -0.0344 0.030 Uiso 1 1 calc R . . . .
C43 C 0.2980(3) 0.9878(2) 0.03835(15) 0.0275(6) Uani 1 1 d . . . . .
H43 H 0.3042 1.0506 0.0134 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3161(3) 1.0149(2) 0.44292(14) 0.0243(5) Uani 1 1 d . . . . .
H3 H 0.2979 1.0627 0.4773 0.029 Uiso 1 1 calc R . . . .
C18 C 0.7958(3) 0.7384(2) -0.03926(14) 0.0255(6) Uani 1 1 d . . . . .
H18 H 0.8422 0.7468 -0.0788 0.031 Uiso 1 1 calc R . . . .
C29 C 0.7866(3) 1.0851(2) 0.19104(14) 0.0262(6) Uani 1 1 d . . . . .
H29 H 0.7316 1.1298 0.1685 0.031 Uiso 1 1 calc R . . . .
C38 C -0.1533(3) 0.4786(2) 0.07965(14) 0.0261(6) Uani 1 1 d . . . . .
H38 H -0.2188 0.4697 0.0394 0.031 Uiso 1 1 calc R . . . .
C17 C 0.8814(3) 0.7920(2) 0.02120(14) 0.0253(6) Uani 1 1 d . . . . .
H17 H 0.9859 0.8398 0.0225 0.030 Uiso 1 1 calc R . . . .
C13 C 0.2336(4) 0.8702(3) 0.62341(14) 0.0320(6) Uani 1 1 d . . . . .
H13 H 0.2095 0.9120 0.6591 0.038 Uiso 1 1 calc R . . . .
C36 C -0.1061(3) 0.4208(3) 0.18939(15) 0.0286(6) Uani 1 1 d . . . . .
H36 H -0.1391 0.3722 0.2224 0.034 Uiso 1 1 calc R . . . .
C26 C 0.7989(4) 0.8061(3) 0.39509(15) 0.0325(6) Uani 1 1 d . . . . .
H26 H 0.7629 0.8715 0.3956 0.039 Uiso 1 1 calc R . . . .
C31 C 1.0338(3) 1.0593(2) 0.24088(14) 0.0266(6) Uani 1 1 d . . . . .
H31 H 1.1447 1.0870 0.2518 0.032 Uiso 1 1 calc R . . . .
C22 C 0.8362(3) 0.6393(3) 0.33595(15) 0.0290(6) Uani 1 1 d . . . . .
H22 H 0.8268 0.5928 0.2965 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2467(4) 0.7596(3) 0.63165(14) 0.0313(6) Uani 1 1 d . . . . .
H14 H 0.2338 0.7313 0.6731 0.038 Uiso 1 1 calc R . . . .
C9 C 0.3507(3) 0.4928(2) 0.41747(15) 0.0288(6) Uani 1 1 d . . . . .
H9 H 0.3551 0.4172 0.4197 0.035 Uiso 1 1 calc R . . . .
C24 C 0.9202(3) 0.6800(3) 0.45407(15) 0.0324(7) Uani 1 1 d . . . . .
H24 H 0.9638 0.6603 0.4939 0.039 Uiso 1 1 calc R . . . .
C25 C 0.8702(4) 0.7780(3) 0.45341(15) 0.0383(7) Uani 1 1 d . . . . .
H25 H 0.8844 0.8261 0.4926 0.046 Uiso 1 1 calc R . . . .
C23 C 0.9056(3) 0.6110(3) 0.39537(17) 0.0353(7) Uani 1 1 d . . . . .
H23 H 0.9419 0.5457 0.3954 0.042 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'
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
P2 Cu1 P1 102.72(3) . . ?
N2 Cu1 P1 113.84(6) . . ?
N2 Cu1 P2 129.29(6) . . ?
N1 Cu1 P1 103.98(6) . . ?
N1 Cu1 P2 123.55(6) . . ?
N1 Cu1 N2 80.95(8) . . ?
O2 Cl1 O1 109.14(14) . . ?
O3 Cl1 O2 109.53(15) . . ?
O3 Cl1 O1 108.25(15) . . ?
O3 Cl1 O4 111.10(18) . . ?
O4 Cl1 O2 110.20(15) . . ?
O4 Cl1 O1 108.58(15) . . ?
C20 P1 Cu1 109.04(8) . . ?
C21 P1 Cu1 115.68(8) . . ?
C21 P1 C20 103.95(12) . . ?
C27 P1 Cu1 116.55(8) . . ?
C27 P1 C20 104.82(11) . . ?
C27 P1 C21 105.57(11) . . ?
C34 P2 Cu1 121.76(8) . . ?
C34 P2 C33 99.76(11) . . ?
C40 P2 Cu1 114.97(9) . . ?
C40 P2 C34 106.35(11) . . ?
C40 P2 C33 104.47(11) . . ?
C33 P2 Cu1 107.16(8) . . ?
C5 N2 Cu1 112.35(16) . . ?
C1 N2 Cu1 130.43(17) . . ?
C1 N2 C5 117.1(2) . . ?
C6 N1 Cu1 112.91(16) . . ?
C10 N1 Cu1 128.28(18) . . ?
C10 N1 C6 118.3(2) . . ?
C15 N6 C19 117.8(2) . . ?
C15 N5 C20 119.41(18) . . ?
C15 N5 C33 120.5(2) . . ?
C33 N5 C20 115.79(19) . . ?
C14 N3 C12 115.6(2) . . ?
C13 N4 C11 116.1(2) . . ?
N1 C6 C5 117.0(2) . . ?
N1 C6 C7 122.5(2) . . ?
C7 C6 C5 120.5(2) . . ?
C35 C34 P2 117.76(19) . . ?
C39 C34 P2 122.93(19) . . ?
C39 C34 C35 119.3(2) . . ?
C45 C40 P2 123.6(2) . . ?
C41 C40 P2 117.7(2) . . ?
C41 C40 C45 118.6(2) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
N2 C5 C6 116.5(2) . . ?
N2 C5 C4 122.9(2) . . ?
C4 C5 C6 120.5(2) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.9(2) . . ?
N6 C15 N5 116.7(2) . . ?
N6 C15 C16 122.2(2) . . ?
N5 C15 C16 121.2(2) . . ?
N2 C1 H1 118.2 . . ?
N2 C1 C2 123.6(2) . . ?
C2 C1 H1 118.2 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C7 119.1(2) . . ?
N3 C12 C11 122.0(3) . . ?
N3 C12 C7 117.8(2) . . ?
C11 C12 C7 120.2(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
N6 C19 H19 118.1 . . ?
N6 C19 C18 123.8(2) . . ?
C18 C19 H19 118.1 . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C27 119.8(2) . . ?
C5 C4 C11 118.8(2) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C11 123.2(2) . . ?
N4 C11 C12 121.3(2) . . ?
N4 C11 C4 118.0(2) . . ?
C12 C11 C4 120.7(2) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.5(2) . . ?
C17 C16 H16 120.8 . . ?
N1 C10 H10 118.7 . . ?
N1 C10 C9 122.7(3) . . ?
C9 C10 H10 118.7 . . ?
P1 C20 H20A 109.3 . . ?
P1 C20 H20B 109.3 . . ?
N5 C20 P1 111.48(16) . . ?
N5 C20 H20A 109.3 . . ?
N5 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C6 C7 C12 119.0(2) . . ?
C8 C7 C6 118.2(2) . . ?
C8 C7 C12 122.8(2) . . ?
C38 C37 H37 119.9 . . ?
C38 C37 C36 120.1(2) . . ?
C36 C37 H37 119.9 . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
C43 C42 C41 119.4(3) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
P2 C33 H33A 109.0 . . ?
P2 C33 H33B 109.0 . . ?
N5 C33 P2 112.85(17) . . ?
N5 C33 H33A 109.0 . . ?
N5 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C26 C21 P1 117.7(2) . . ?
C22 C21 P1 123.0(2) . . ?
C22 C21 C26 118.9(2) . . ?
C28 C27 P1 118.08(18) . . ?
C28 C27 C32 118.9(2) . . ?
C32 C27 P1 123.04(19) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C31 C30 C29 119.7(2) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C4 C3 H3 120.2 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C19 C18 H18 121.3 . . ?
C19 C18 C17 117.4(2) . . ?
C17 C18 H18 121.3 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C39 C38 H38 119.9 . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
N4 C13 H13 118.9 . . ?
N4 C13 C14 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C35 C36 C37 119.9(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 120.9(2) . . ?
C30 C31 H31 119.5 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
N3 C14 C13 122.9(3) . . ?
N3 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
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 2.2523(6) . ?
Cu1 P2 2.2206(7) . ?
Cu1 N2 2.068(2) . ?
Cu1 N1 2.055(2) . ?
Cl1 O2 1.434(2) . ?
Cl1 O1 1.445(2) . ?
Cl1 O3 1.428(2) . ?
Cl1 O4 1.433(2) . ?
P1 C20 1.848(3) . ?
P1 C21 1.824(2) . ?
P1 C27 1.814(3) . ?
P2 C34 1.829(2) . ?
P2 C40 1.822(2) . ?
P2 C33 1.864(2) . ?
N2 C5 1.367(3) . ?
N2 C1 1.334(3) . ?
N1 C6 1.354(3) . ?
N1 C10 1.332(3) . ?
N6 C15 1.335(3) . ?
N6 C19 1.346(3) . ?
N5 C15 1.397(3) . ?
N5 C20 1.466(3) . ?
N5 C33 1.452(3) . ?
N3 C12 1.357(3) . ?
N3 C14 1.322(4) . ?
N4 C11 1.354(4) . ?
N4 C13 1.330(4) . ?
C6 C5 1.451(3) . ?
C6 C7 1.404(3) . ?
C34 C35 1.395(3) . ?
C34 C39 1.395(3) . ?
C40 C45 1.397(4) . ?
C40 C41 1.395(4) . ?
C45 H45 0.9300 . ?
C45 C44 1.392(4) . ?
C5 C4 1.403(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.401(3) . ?
C28 C29 1.387(4) . ?
C15 C16 1.406(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.399(4) . ?
C8 C9 1.373(4) . ?
C12 C11 1.400(4) . ?
C12 C7 1.456(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.384(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.395(4) . ?
C32 H32 0.9300 . ?
C32 C27 1.403(3) . ?
C32 C31 1.393(4) . ?
C4 C11 1.456(3) . ?
C4 C3 1.391(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.400(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C37 H37 0.9300 . ?
C37 C38 1.381(4) . ?
C37 C36 1.390(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.393(4) . ?
C42 C43 1.388(4) . ?
C41 H41 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.380(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C21 C26 1.396(4) . ?
C21 C22 1.388(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.395(4) . ?
C30 C31 1.383(4) . ?
C44 H44 0.9300 . ?
C44 C43 1.381(4) . ?
C43 H43 0.9300 . ?
C3 H3 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.387(4) . ?
C29 H29 0.9300 . ?
C38 H38 0.9300 . ?
C17 H17 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.394(4) . ?
C36 H36 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.386(4) . ?
C31 H31 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.399(4) . ?
C14 H14 0.9300 . ?
C9 H9 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.375(5) . ?
C24 C23 1.382(5) . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
