#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:50:55 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/76/7707689.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_7707689
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         'C44 H36 Cu N6 P2, Cl O4'
_chemical_formula_sum            'C44 H36 Cl Cu N6 O4 P2'
_chemical_formula_weight         873.72
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-09
_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                94.5666(17)
_cell_angle_beta                 94.7571(17)
_cell_angle_gamma                108.2944(19)
_cell_formula_units_Z            2
_cell_length_a                   8.93039(20)
_cell_length_b                   12.4524(3)
_cell_length_c                   19.4029(4)
_cell_measurement_reflns_used    14474
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.5760
_cell_measurement_theta_min      4.1830
_cell_volume                     2028.81(8)
_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      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  89.00   0.50    0.50    --    0.00  57.00  30.00  222
  2  ω    -89.00  17.00   0.50    0.50    --    0.00 -37.00-180.00  212
  3  ω    -17.00  89.00   0.50    0.50    --    0.00  37.00 150.00  212
  4  ω    -89.00  31.00   0.50    0.50    --    0.00 -82.00-180.00  240
  5  ω    -31.00  73.00   0.50    0.50    --    0.00  82.00 -60.00  208
  6  ω     82.00 168.00   0.50    2.00    --   94.60  30.00-120.00  172
  7  ω     19.00 114.00   0.50    2.00    --   94.60 -61.00-120.00  190
  8  ω      9.00  88.00   0.50    2.00    --   94.60 -61.00  30.00  158
  9  ω     25.00 104.00   0.50    2.00    --   94.60 -61.00 120.00  158
 10  ω      6.00 112.00   0.50    2.00    --   94.60 -15.00-120.00  212
 11  ω     86.00 112.00   0.50    2.00    --   94.60 -82.00 -60.00   52
 12  ω     62.00 103.00   0.50    2.00    --   94.60 -82.00 -30.00   82
 13  ω     20.00 116.00   0.50    2.00    --   94.60 -82.00 120.00  192
 14  ω     83.00 126.00   0.50    2.00    --   94.60 -82.00-180.00   86
 15  ω      6.00  32.00   0.50    2.00    --   94.60 -82.00-180.00   52
 16  ω     15.00 126.00   0.50    2.00    --   94.60 -82.00  30.00  222
 17  ω     81.00 177.00   0.50    2.00    --   94.60  30.00-150.00  192
 18  ω     80.00 106.00   0.50    2.00    --   94.60  30.00 120.00   52
 19  ω     37.00 125.00   0.50    2.00    --   94.60 -82.00-120.00  176
 20  ω     88.00 184.00   0.50    2.00    --   94.60  15.00 150.00  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      0.1237929000
_diffrn_orient_matrix_UB_12      0.0556955000
_diffrn_orient_matrix_UB_13      0.0633920000
_diffrn_orient_matrix_UB_21      -0.0821909000
_diffrn_orient_matrix_UB_22      -0.0977004000
_diffrn_orient_matrix_UB_23      0.0418376000
_diffrn_orient_matrix_UB_31      0.1066140000
_diffrn_orient_matrix_UB_32      -0.0674209000
_diffrn_orient_matrix_UB_33      -0.0256705000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21913
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.146
_diffrn_reflns_theta_min         3.762
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32041
_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    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0819
_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)+(0.1790P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6752
_reflns_number_total             7864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01023a2.cif
_cod_data_source_block           zn-231
_cod_depositor_comments
'Adding full bibliography for 7707686--7707690.cif.'
_cod_original_cell_volume        2028.82(8)
_cod_database_code               7707689
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C44 H36 N6 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 99.56
_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:
 C32(H32A,H32B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C44(H44), C1(H1), C15(H15), C43(H43), C2(H2), C31(H31), C28(H28),
 C29(H29), C23(H23), C8(H8), C10(H10), C24(H24), C21(H21), C40(H40), C27(H27),
 C41(H41), C14(H14), C17(H17), C3(H3), C42(H42), C16(H16), C25(H25), C35(H35),
 C9(H9), C30(H30), C22(H22), C36(H36), C38(H38), C37(H37), C13(H13)
;
_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 7.142
_oxdiff_exptl_absorpt_empirical_full_min 0.152
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 0.58521(6) 0.75045(4) 0.72298(2) 0.02955(19) Uani 1 1 d . . . . .
Cl1 Cl 0.47790(12) 0.82710(6) 0.27367(4) 0.0429(3) Uani 1 1 d . . . . .
P1 P 0.70740(10) 0.81547(6) 0.82952(3) 0.0282(2) Uani 1 1 d . . . . .
P2 P 0.33037(10) 0.72895(6) 0.73687(3) 0.0295(2) Uani 1 1 d . . . . .
N2 N 0.6334(3) 0.8344(2) 0.63647(12) 0.0319(6) Uani 1 1 d . . . . .
N1 N 0.6274(3) 0.6241(2) 0.66038(12) 0.0300(5) Uani 1 1 d . . . . .
N6 N 0.4483(4) 0.8482(2) 0.99417(13) 0.0359(6) Uani 1 1 d . . . . .
O4 O 0.3725(6) 0.8077(3) 0.3259(2) 0.0839(12) Uani 1 1 d . . . . .
N5 N 0.4229(3) 0.8260(2) 0.87306(12) 0.0315(5) Uani 1 1 d . . . . .
O3 O 0.4452(5) 0.9025(3) 0.22775(15) 0.0749(11) Uani 1 1 d . . . . .
N3 N 0.7452(4) 0.5654(3) 0.41837(14) 0.0449(7) Uani 1 1 d . . . . .
N4 N 0.7270(4) 0.7341(3) 0.39539(14) 0.0439(7) Uani 1 1 d . . . . .
O2 O 0.4733(6) 0.7226(3) 0.23828(18) 0.0903(14) Uani 1 1 d . . . . .
O1 O 0.6335(5) 0.8832(3) 0.3104(2) 0.0947(14) Uani 1 1 d . . . . .
C6 C 0.6555(4) 0.7673(2) 0.58187(13) 0.0280(6) Uani 1 1 d . . . . .
C5 C 0.6571(4) 0.6546(2) 0.59540(13) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.6730(4) 0.8041(3) 0.51501(14) 0.0316(6) Uani 1 1 d . . . . .
C34 C 1.0068(5) 0.9403(3) 0.90398(17) 0.0417(8) Uani 1 1 d . . . . .
H34 H 0.9806 0.8919 0.9384 0.050 Uiso 1 1 calc R . . . .
C39 C 0.7212(4) 0.7047(3) 0.88346(14) 0.0303(6) Uani 1 1 d . . . . .
C18 C 0.3549(4) 0.8046(3) 0.93492(14) 0.0316(6) Uani 1 1 d . . . . .
C44 C 0.6748(4) 0.6987(3) 0.95036(16) 0.0363(7) Uani 1 1 d . . . . .
H44 H 0.6437 0.7569 0.9712 0.044 Uiso 1 1 calc R . . . .
C20 C 0.2148(4) 0.7631(3) 0.66508(16) 0.0360(7) Uani 1 1 d . . . . .
C26 C 0.2110(4) 0.5906(3) 0.75881(15) 0.0345(7) Uani 1 1 d . . . . .
C4 C 0.6882(4) 0.5821(3) 0.54376(14) 0.0322(6) Uani 1 1 d . . . . .
C1 C 0.6245(4) 0.5205(3) 0.67289(15) 0.0344(7) Uani 1 1 d . . . . .
H1 H 0.6007 0.4978 0.7163 0.041 Uiso 1 1 calc R . . . .
C33 C 0.9011(4) 0.9249(3) 0.84432(15) 0.0333(7) Uani 1 1 d . . . . .
C15 C 0.2278(5) 0.7726(4) 1.05834(19) 0.0506(10) Uani 1 1 d . . . . .
H15 H 0.1869 0.7660 1.1009 0.061 Uiso 1 1 calc R . . . .
C43 C 0.6748(5) 0.6063(3) 0.98582(18) 0.0432(8) Uani 1 1 d . . . . .
H43 H 0.6443 0.6029 1.0305 0.052 Uiso 1 1 calc R . . . .
C2 C 0.6553(5) 0.4434(3) 0.62425(17) 0.0397(8) Uani 1 1 d . . . . .
H2 H 0.6547 0.3723 0.6359 0.048 Uiso 1 1 calc R . . . .
C31 C 0.0524(5) 0.5393(3) 0.73451(19) 0.0445(8) Uani 1 1 d . . . . .
H31 H 0.0006 0.5770 0.7064 0.053 Uiso 1 1 calc R . . . .
C28 C 0.2038(6) 0.4255(3) 0.81785(18) 0.0525(10) Uani 1 1 d . . . . .
H28 H 0.2550 0.3876 0.8460 0.063 Uiso 1 1 calc R . . . .
C29 C 0.0459(6) 0.3751(3) 0.79336(19) 0.0512(10) Uani 1 1 d . . . . .
H29 H -0.0095 0.3032 0.8047 0.061 Uiso 1 1 calc R . . . .
C23 C 0.0716(5) 0.8227(3) 0.54761(19) 0.0484(9) Uani 1 1 d . . . . .
H23 H 0.0284 0.8452 0.5082 0.058 Uiso 1 1 calc R . . . .
C11 C 0.7122(4) 0.6224(3) 0.47688(15) 0.0358(7) Uani 1 1 d . . . . .
C8 C 0.6689(5) 0.9130(3) 0.50576(16) 0.0397(8) Uani 1 1 d . . . . .
H8 H 0.6795 0.9396 0.4624 0.048 Uiso 1 1 calc R . . . .
C10 C 0.6325(5) 0.9379(3) 0.62638(16) 0.0409(8) Uani 1 1 d . . . . .
H10 H 0.6205 0.9846 0.6639 0.049 Uiso 1 1 calc R . . . .
C24 C 0.0756(5) 0.8782(3) 0.6120(2) 0.0521(10) Uani 1 1 d . . . . .
H24 H 0.0299 0.9356 0.6165 0.063 Uiso 1 1 calc R . . . .
C21 C 0.2047(5) 0.7043(4) 0.59952(17) 0.0522(10) Uani 1 1 d . . . . .
H21 H 0.2472 0.6452 0.5949 0.063 Uiso 1 1 calc R . . . .
C12 C 0.7006(4) 0.7255(3) 0.46388(14) 0.0336(7) Uani 1 1 d . . . . .
C32 C 0.5908(4) 0.8914(2) 0.87614(14) 0.0322(7) Uani 1 1 d . . . . .
H32A H 0.6357 0.9106 0.9245 0.039 Uiso 1 1 calc R . . . .
H32B H 0.6006 0.9620 0.8563 0.039 Uiso 1 1 calc R . . . .
C40 C 0.7690(5) 0.6169(3) 0.85367(16) 0.0400(8) Uani 1 1 d . . . . .
H40 H 0.8020 0.6203 0.8094 0.048 Uiso 1 1 calc R . . . .
C27 C 0.2879(5) 0.5333(3) 0.80073(16) 0.0429(8) Uani 1 1 d . . . . .
H27 H 0.3947 0.5668 0.8172 0.052 Uiso 1 1 calc R . . . .
C41 C 0.7677(6) 0.5243(3) 0.8895(2) 0.0518(10) Uani 1 1 d . . . . .
H41 H 0.7992 0.4659 0.8693 0.062 Uiso 1 1 calc R . . . .
C14 C 0.3825(5) 0.8307(3) 1.05448(16) 0.0423(8) Uani 1 1 d . . . . .
H14 H 0.4478 0.8606 1.0960 0.051 Uiso 1 1 calc R . . . .
C17 C 0.1956(5) 0.7365(3) 0.93398(18) 0.0416(8) Uani 1 1 d . . . . .
H17 H 0.1346 0.7014 0.8922 0.050 Uiso 1 1 calc R . . . .
C3 C 0.6863(5) 0.4733(3) 0.55961(16) 0.0389(8) Uani 1 1 d . . . . .
H3 H 0.7059 0.4227 0.5265 0.047 Uiso 1 1 calc R . . . .
C19 C 0.3239(4) 0.8314(3) 0.81045(14) 0.0336(7) Uani 1 1 d . . . . .
H19A H 0.3598 0.9079 0.7969 0.040 Uiso 1 1 calc R . . . .
H19B H 0.2151 0.8154 0.8207 0.040 Uiso 1 1 calc R . . . .
C42 C 0.7197(6) 0.5197(3) 0.9552(2) 0.0515(10) Uani 1 1 d . . . . .
H42 H 0.7177 0.4574 0.9790 0.062 Uiso 1 1 calc R . . . .
C16 C 0.1318(5) 0.7230(4) 0.9962(2) 0.0499(9) Uani 1 1 d . . . . .
H16 H 0.0256 0.6811 0.9968 0.060 Uiso 1 1 calc R . . . .
C25 C 0.1480(5) 0.8489(3) 0.67102(18) 0.0446(8) Uani 1 1 d . . . . .
H25 H 0.1512 0.8874 0.7145 0.054 Uiso 1 1 calc R . . . .
C35 C 1.1513(5) 1.0277(3) 0.9123(2) 0.0517(9) Uani 1 1 d . . . . .
H35 H 1.2222 1.0368 0.9519 0.062 Uiso 1 1 calc R . . . .
C9 C 0.6489(5) 0.9809(3) 0.56168(17) 0.0446(9) Uani 1 1 d . . . . .
H9 H 0.6464 1.0540 0.5566 0.053 Uiso 1 1 calc R . . . .
C30 C -0.0302(5) 0.4324(4) 0.7516(2) 0.0519(9) Uani 1 1 d . . . . .
H30 H -0.1370 0.3989 0.7351 0.062 Uiso 1 1 calc R . . . .
C22 C 0.1316(6) 0.7336(5) 0.54123(19) 0.0638(13) Uani 1 1 d . . . . .
H22 H 0.1232 0.6930 0.4979 0.077 Uiso 1 1 calc R . . . .
C36 C 1.1902(5) 1.1011(3) 0.8618(2) 0.0542(10) Uani 1 1 d . . . . .
H36 H 1.2865 1.1600 0.8678 0.065 Uiso 1 1 calc R . . . .
C38 C 0.9436(5) 0.9989(3) 0.79336(19) 0.0469(8) Uani 1 1 d . . . . .
H38 H 0.8755 0.9890 0.7527 0.056 Uiso 1 1 calc R . . . .
C37 C 1.0875(6) 1.0870(4) 0.8032(2) 0.0569(10) Uani 1 1 d . . . . .
H37 H 1.1139 1.1369 0.7696 0.068 Uiso 1 1 calc R . . . .
C13 C 0.7505(5) 0.6361(3) 0.37165(17) 0.0476(9) Uani 1 1 d . . . . .
H13 H 0.7687 0.6204 0.3260 0.057 Uiso 1 1 calc R . . . .
H4 H 0.718(4) 0.788(3) 0.374(2) 0.031(9) Uiso 1 1 d . . . . .
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 P2 102.51(3) . . ?
N2 Cu1 P1 124.93(8) . . ?
N2 Cu1 P2 106.54(8) . . ?
N2 Cu1 N1 81.39(9) . . ?
N1 Cu1 P1 123.90(7) . . ?
N1 Cu1 P2 116.79(8) . . ?
O4 Cl1 O1 105.5(3) . . ?
O3 Cl1 O4 111.4(2) . . ?
O3 Cl1 O1 107.5(2) . . ?
O2 Cl1 O4 110.1(2) . . ?
O2 Cl1 O3 112.5(2) . . ?
O2 Cl1 O1 109.7(3) . . ?
C39 P1 Cu1 114.29(10) . . ?
C39 P1 C32 104.94(13) . . ?
C33 P1 Cu1 121.57(10) . . ?
C33 P1 C39 105.84(14) . . ?
C33 P1 C32 99.32(14) . . ?
C32 P1 Cu1 108.76(10) . . ?
C20 P2 Cu1 116.05(12) . . ?
C20 P2 C26 106.32(16) . . ?
C20 P2 C19 102.94(14) . . ?
C26 P2 Cu1 116.55(11) . . ?
C26 P2 C19 104.61(14) . . ?
C19 P2 Cu1 108.95(12) . . ?
C6 N2 Cu1 112.76(18) . . ?
C10 N2 Cu1 128.7(2) . . ?
C10 N2 C6 118.3(2) . . ?
C5 N1 Cu1 112.20(17) . . ?
C1 N1 Cu1 130.2(2) . . ?
C1 N1 C5 117.5(2) . . ?
C18 N6 C14 117.7(3) . . ?
C18 N5 C32 119.3(2) . . ?
C18 N5 C19 119.6(3) . . ?
C32 N5 C19 115.4(2) . . ?
C13 N3 C11 102.8(3) . . ?
C12 N4 H4 123(3) . . ?
C13 N4 C12 106.2(3) . . ?
C13 N4 H4 131(3) . . ?
N2 C6 C5 116.5(2) . . ?
N2 C6 C7 122.1(2) . . ?
C7 C6 C5 121.4(3) . . ?
N1 C5 C6 116.9(2) . . ?
N1 C5 C4 122.5(2) . . ?
C4 C5 C6 120.7(3) . . ?
C6 C7 C12 115.4(3) . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 126.4(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C44 C39 P1 123.5(2) . . ?
C40 C39 P1 117.6(2) . . ?
C40 C39 C44 118.7(3) . . ?
N6 C18 N5 117.2(3) . . ?
N6 C18 C17 121.9(3) . . ?
N5 C18 C17 120.9(3) . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C21 C20 P2 117.4(2) . . ?
C25 C20 P2 123.6(3) . . ?
C25 C20 C21 118.8(3) . . ?
C31 C26 P2 123.6(2) . . ?
C31 C26 C27 119.3(3) . . ?
C27 C26 P2 117.1(3) . . ?
C5 C4 C11 117.2(3) . . ?
C5 C4 C3 118.1(3) . . ?
C3 C4 C11 124.6(3) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.4(3) . . ?
C2 C1 H1 118.3 . . ?
C34 C33 P1 123.6(3) . . ?
C34 C33 C38 118.7(3) . . ?
C38 C33 P1 117.8(3) . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.7(3) . . ?
C16 C15 H15 121.1 . . ?
C44 C43 H43 119.9 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C26 C31 H31 119.7 . . ?
C26 C31 C30 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.5(4) . . ?
C30 C29 H29 120.3 . . ?
C24 C23 H23 120.0 . . ?
C24 C23 C22 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
N3 C11 C4 127.1(3) . . ?
C12 C11 N3 111.6(3) . . ?
C12 C11 C4 121.3(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
N2 C10 H10 118.4 . . ?
N2 C10 C9 123.2(3) . . ?
C9 C10 H10 118.4 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
N4 C12 C7 130.9(3) . . ?
C11 C12 N4 105.1(3) . . ?
C11 C12 C7 123.9(3) . . ?
P1 C32 H32A 108.8 . . ?
P1 C32 H32B 108.8 . . ?
N5 C32 P1 113.72(19) . . ?
N5 C32 H32A 108.8 . . ?
N5 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.7 . . ?
C26 C27 C28 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
N6 C14 C15 124.3(3) . . ?
N6 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 H17 120.7 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.5 . . ?
P2 C19 H19A 109.1 . . ?
P2 C19 H19B 109.1 . . ?
N5 C19 P2 112.29(19) . . ?
N5 C19 H19A 109.1 . . ?
N5 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C20 C25 C24 120.3(3) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.9 . . ?
C8 C9 C10 118.9(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
N3 C13 N4 114.2(3) . . ?
N3 C13 H13 122.9 . . ?
N4 C13 H13 122.9 . . ?
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 2.2191(8) . ?
Cu1 P2 2.2482(9) . ?
Cu1 N2 2.052(2) . ?
Cu1 N1 2.058(2) . ?
Cl1 O4 1.424(4) . ?
Cl1 O3 1.422(3) . ?
Cl1 O2 1.410(3) . ?
Cl1 O1 1.440(4) . ?
P1 C39 1.825(3) . ?
P1 C33 1.818(4) . ?
P1 C32 1.853(3) . ?
P2 C20 1.822(3) . ?
P2 C26 1.824(3) . ?
P2 C19 1.855(3) . ?
N2 C6 1.362(4) . ?
N2 C10 1.322(4) . ?
N1 C5 1.369(3) . ?
N1 C1 1.325(4) . ?
N6 C18 1.330(4) . ?
N6 C14 1.355(4) . ?
N5 C18 1.396(4) . ?
N5 C32 1.458(4) . ?
N5 C19 1.461(3) . ?
N3 C11 1.392(4) . ?
N3 C13 1.306(5) . ?
N4 C12 1.375(4) . ?
N4 C13 1.354(5) . ?
N4 H4 0.84(4) . ?
C6 C5 1.453(4) . ?
C6 C7 1.414(4) . ?
C5 C4 1.398(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.428(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.392(4) . ?
C34 C35 1.390(6) . ?
C39 C44 1.396(4) . ?
C39 C40 1.394(4) . ?
C18 C17 1.407(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(4) . ?
C20 C21 1.398(5) . ?
C20 C25 1.379(4) . ?
C26 C31 1.382(5) . ?
C26 C27 1.396(4) . ?
C4 C11 1.436(4) . ?
C4 C3 1.408(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(4) . ?
C33 C38 1.399(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.355(6) . ?
C15 C16 1.395(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.374(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.376(6) . ?
C28 C27 1.399(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.391(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(6) . ?
C23 C22 1.376(6) . ?
C11 C12 1.362(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.404(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.397(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C40 H40 0.9300 . ?
C40 C41 1.391(5) . ?
C27 H27 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.377(6) . ?
C14 H14 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.377(5) . ?
C3 H3 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C42 H42 0.9300 . ?
C16 H16 0.9300 . ?
C25 H25 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.383(6) . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
C22 H22 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.363(6) . ?
C38 H38 0.9300 . ?
C38 C37 1.390(6) . ?
C37 H37 0.9300 . ?
C13 H13 0.9300 . ?
