#------------------------------------------------------------------------------
#$Date: 2023-09-23 01:52:40 +0300 (Sat, 23 Sep 2023) $
#$Revision: 286474 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714004.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_7714004
loop_
_publ_author_name
'Gusev, Alexey N.'
'Braga, Elena'
'Zamnius, Ekaterina'
'Kiskin, Mikhail A.'
'Ali, Amjad'
'Baryshnikov, Glib'
'Linert, Wolfgang'
_publ_section_title
;
 Mononuclear copper(I) complexes bearing 3-phenyl-5-(pyridin-4-yl)-1, 2,
 4-triazole ligand: synthesis, crystal structure, TADF-luminescence, and
 mechanochromic effects
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02633G
_journal_year                    2023
_chemical_formula_moiety         'C49 H40 Cl Cu N4 P2, 0.5(C2 N)'
_chemical_formula_sum            'C50 H41.5 Cl Cu N4.5 P2'
_chemical_formula_weight         866.30
_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
_audit_creation_date             2023-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.465(2)
_cell_angle_beta                 97.843(2)
_cell_angle_gamma                111.0630(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4535(6)
_cell_length_b                   14.2480(7)
_cell_length_c                   16.8455(10)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.40
_cell_measurement_theta_min      2.18
_cell_volume                     2130.2(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44030
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.630
_diffrn_reflns_theta_min         2.177
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9077.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             898
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         12437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0496
_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)+(0.0264P)²+2.7889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10343
_reflns_number_total             12437
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02633g2.cif
_cod_data_source_block           1_a
_cod_original_formula_sum        'C50 H41.50 Cl Cu N4.50 P2'
_cod_database_code               7714004
_shelx_shelxl_version_number     2014/7
_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   0.819
_shelx_estimated_absorpt_t_min   0.794
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: C1S(0.5) N1S(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C32(H32), C24(H24), C38(H38), C40(H40), C8(H8), C41(H41), C18(H18),
 C14(H14), C6(H6), C37(H37), C12(H12), C2(H2), C45(H45), C49(H49), C30(H30),
 C4(H4A), C47(H47), C17(H17), C26(H26), C22(H22), C5(H5), C16(H16), C33(H33),
 C23(H23), C36(H36), C46(H46), C20(H20), C21(H21), C3(H3), C48(H48), C15(H15),
 C10(H10), C11(H11), C29(H29), C27(H27), C34(H34), C9(H9), C35(H35), C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.74003(2) 0.64952(2) 0.28841(2) 0.01309(7) Uani 1 1 d . . . . .
Cl1 Cl 0.81406(5) 0.52951(4) 0.18969(3) 0.01709(10) Uani 1 1 d . . . . .
P1 P 0.81696(5) 0.80301(4) 0.26162(3) 0.01314(10) Uani 1 1 d . . . . .
P2 P 0.50908(5) 0.54722(4) 0.27550(3) 0.01354(10) Uani 1 1 d . . . . .
N2 N 1.02303(18) 0.75507(13) 0.73984(10) 0.0156(3) Uani 1 1 d . . . . .
N1 N 0.84682(18) 0.67434(13) 0.41375(10) 0.0145(3) Uani 1 1 d . . . . .
N3 N 1.0628(2) 0.60795(15) 0.66966(11) 0.0215(4) Uani 1 1 d . . . . .
N4 N 1.1005(2) 0.63661(15) 0.75720(11) 0.0216(4) Uani 1 1 d . . . . .
H4 H 1.1351 0.6027 0.7834 0.026 Uiso 1 1 calc R . . . .
C42 C 1.0168(2) 0.68112(15) 0.66286(12) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.7887(2) 0.91830(15) 0.33023(12) 0.0154(4) Uani 1 1 d . . . . .
C32 C 0.3928(2) 0.49500(17) 0.10264(13) 0.0194(4) Uani 1 1 d . . . . .
H32 H 0.4740 0.4813 0.0960 0.023 Uiso 1 1 calc R . . . .
C24 C 0.5753(2) 0.37391(16) 0.27198(13) 0.0176(4) Uani 1 1 d . . . . .
H24 H 0.6717 0.4273 0.2918 0.021 Uiso 1 1 calc R . . . .
C38 C 0.9975(2) 0.63103(16) 0.50368(13) 0.0166(4) Uani 1 1 d . . . . .
H38 H 1.0617 0.5984 0.5078 0.020 Uiso 1 1 calc R . . . .
C40 C 0.8660(2) 0.72641(16) 0.56731(12) 0.0159(4) Uani 1 1 d . . . . .
H40 H 0.8390 0.7612 0.6159 0.019 Uiso 1 1 calc R . . . .
C8 C 1.0860(2) 0.80193(17) 0.27241(14) 0.0209(4) Uani 1 1 d . . . . .
H8 H 1.0348 0.7249 0.2533 0.025 Uiso 1 1 calc R . . . .
C31 C 0.3725(2) 0.53036(16) 0.18540(12) 0.0153(4) Uani 1 1 d . . . . .
C44 C 1.1096(2) 0.77816(16) 0.89341(12) 0.0161(4) Uani 1 1 d . . . . .
C39 C 0.9606(2) 0.67966(15) 0.57749(12) 0.0152(3) Uani 1 1 d . . . . .
C41 C 0.8121(2) 0.72161(16) 0.48579(12) 0.0160(4) Uani 1 1 d . . . . .
H41 H 0.7471 0.7532 0.4799 0.019 Uiso 1 1 calc R . . . .
C43 C 1.0773(2) 0.72473(16) 0.79851(12) 0.0157(4) Uani 1 1 d . . . . .
C18 C 0.5946(2) 0.74792(18) 0.12009(14) 0.0206(4) Uani 1 1 d . . . . .
H18 H 0.5357 0.7285 0.1558 0.025 Uiso 1 1 calc R . . . .
C13 C 0.7425(2) 0.78827(15) 0.15168(12) 0.0157(4) Uani 1 1 d . . . . .
C25 C 0.4570(2) 0.60504(17) 0.37198(12) 0.0166(4) Uani 1 1 d . . . . .
C7 C 1.0115(2) 0.86723(16) 0.28102(12) 0.0157(4) Uani 1 1 d . . . . .
C14 C 0.8267(2) 0.81470(18) 0.09770(14) 0.0220(4) Uani 1 1 d . . . . .
H14 H 0.9276 0.8423 0.1182 0.026 Uiso 1 1 calc R . . . .
C6 C 0.8258(2) 0.94634(17) 0.42003(13) 0.0211(4) Uani 1 1 d . . . . .
H6 H 0.8588 0.9032 0.4425 0.025 Uiso 1 1 calc R . . . .
C37 C 0.9396(2) 0.63074(16) 0.42437(12) 0.0165(4) Uani 1 1 d . . . . .
H37 H 0.9668 0.5981 0.3750 0.020 Uiso 1 1 calc R . . . .
C12 C 1.0896(2) 0.98122(16) 0.30934(13) 0.0191(4) Uani 1 1 d . . . . .
H12 H 1.0407 1.0266 0.3141 0.023 Uiso 1 1 calc R . . . .
C2 C 0.7391(2) 0.98138(17) 0.29793(14) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.7130 0.9633 0.2369 0.024 Uiso 1 1 calc R . . . .
C45 C 1.1084(2) 0.88038(17) 0.93009(13) 0.0203(4) Uani 1 1 d . . . . .
H45 H 1.0854 0.9143 0.8935 0.024 Uiso 1 1 calc R . . . .
C49 C 1.1448(2) 0.72914(18) 0.94774(13) 0.0214(4) Uani 1 1 d . . . . .
H49 H 1.1464 0.6598 0.9232 0.026 Uiso 1 1 calc R . . . .
C30 C 0.4810(2) 0.71491(18) 0.39764(14) 0.0206(4) Uani 1 1 d . . . . .
H30 H 0.5158 0.7536 0.3627 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7658(2) 1.09880(18) 0.44444(15) 0.0231(4) Uani 1 1 d . . . . .
H4A H 0.7581 1.1603 0.4832 0.028 Uiso 1 1 calc R . . . .
C47 C 1.1755(2) 0.88347(18) 1.07409(14) 0.0237(4) Uani 1 1 d . . . . .
H47 H 1.1978 0.9194 1.1356 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5325(2) 0.73587(19) 0.03688(14) 0.0238(4) Uani 1 1 d . . . . .
H17 H 0.4318 0.7092 0.0163 0.029 Uiso 1 1 calc R . . . .
C26 C 0.4058(2) 0.54893(19) 0.42379(14) 0.0225(4) Uani 1 1 d . . . . .
H26 H 0.3885 0.4742 0.4069 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4042(3) 0.18684(17) 0.22730(14) 0.0243(4) Uani 1 1 d . . . . .
H22 H 0.3838 0.1122 0.2144 0.029 Uiso 1 1 calc R . . . .
C5 C 0.8154(3) 1.03637(18) 0.47724(14) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.8419 1.0551 0.5383 0.028 Uiso 1 1 calc R . . . .
C16 C 0.6177(3) 0.76284(19) -0.01611(14) 0.0243(4) Uani 1 1 d . . . . .
H16 H 0.5755 0.7551 -0.0728 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4640(2) 0.40496(15) 0.26062(12) 0.0157(4) Uani 1 1 d . . . . .
C33 C 0.2945(2) 0.47989(18) 0.03015(13) 0.0218(4) Uani 1 1 d . . . . .
H33 H 0.3069 0.4539 -0.0263 0.026 Uiso 1 1 calc R . . . .
C23 C 0.5450(3) 0.26469(17) 0.25425(14) 0.0218(4) Uani 1 1 d . . . . .
H23 H 0.6208 0.2433 0.2606 0.026 Uiso 1 1 calc R . . . .
C36 C 0.2543(2) 0.55178(19) 0.19475(14) 0.0222(4) Uani 1 1 d . . . . .
H36 H 0.2397 0.5753 0.2508 0.027 Uiso 1 1 calc R . . . .
C46 C 1.1409(3) 0.93252(18) 1.02005(14) 0.0249(4) Uani 1 1 d . . . . .
H46 H 1.1395 1.0019 1.0449 0.030 Uiso 1 1 calc R . . . .
C20 C 0.3227(2) 0.32677(17) 0.23457(13) 0.0209(4) Uani 1 1 d . . . . .
H20 H 0.2466 0.3476 0.2273 0.025 Uiso 1 1 calc R . . . .
C21 C 0.2931(3) 0.21783(18) 0.21920(14) 0.0251(5) Uani 1 1 d . . . . .
H21 H 0.1970 0.1650 0.2032 0.030 Uiso 1 1 calc R . . . .
C3 C 0.7279(3) 1.07165(18) 0.35574(15) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.6938 1.1145 0.3336 0.029 Uiso 1 1 calc R . . . .
C48 C 1.1774(3) 0.78219(19) 1.03788(14) 0.0248(4) Uani 1 1 d . . . . .
H48 H 1.2011 0.7488 1.0747 0.030 Uiso 1 1 calc R . . . .
C15 C 0.7643(3) 0.8010(2) 0.01400(14) 0.0259(5) Uani 1 1 d . . . . .
H15 H 0.8226 0.8180 -0.0227 0.031 Uiso 1 1 calc R . . . .
C10 C 1.3106(2) 0.96181(19) 0.32135(14) 0.0239(4) Uani 1 1 d . . . . .
H10 H 1.4119 0.9938 0.3355 0.029 Uiso 1 1 calc R . . . .
C11 C 1.2375(2) 1.02751(18) 0.33028(14) 0.0222(4) Uani 1 1 d . . . . .
H11 H 1.2895 1.1047 0.3509 0.027 Uiso 1 1 calc R . . . .
C29 C 0.4541(3) 0.76794(19) 0.47389(14) 0.0251(5) Uani 1 1 d . . . . .
H29 H 0.4700 0.8424 0.4909 0.030 Uiso 1 1 calc R . . . .
C27 C 0.3799(3) 0.6027(2) 0.50036(15) 0.0295(5) Uani 1 1 d . . . . .
H27 H 0.3458 0.5646 0.5358 0.035 Uiso 1 1 calc R . . . .
C34 C 0.1782(3) 0.5028(2) 0.04013(14) 0.0261(5) Uani 1 1 d . . . . .
H34 H 0.1120 0.4938 -0.0094 0.031 Uiso 1 1 calc R . . . .
C9 C 1.2338(2) 0.84865(19) 0.29156(15) 0.0251(4) Uani 1 1 d . . . . .
H9 H 1.2830 0.8033 0.2843 0.030 Uiso 1 1 calc R . . . .
C35 C 0.1578(3) 0.5388(2) 0.12224(15) 0.0274(5) Uani 1 1 d . . . . .
H35 H 0.0781 0.5546 0.1288 0.033 Uiso 1 1 calc R . . . .
C28 C 0.4038(3) 0.7112(2) 0.52502(15) 0.0296(5) Uani 1 1 d . . . . .
H28 H 0.3856 0.7471 0.5772 0.036 Uiso 1 1 calc R . . . .
C2S C 0.5000 0.0000 0.0000 0.0645(16) Uani 1 2 d S T P . .
C1S C 0.5421(5) 0.0156(4) 0.0809(4) 0.0302(10) Uani 0.5 1 d . . . . .
N1S N 0.5762(6) 0.0403(4) 0.1548(3) 0.0401(11) Uani 0.5 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 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 104.320(19) . . ?
P1 Cu1 P2 124.51(2) . . ?
P2 Cu1 Cl1 106.012(19) . . ?
N1 Cu1 Cl1 104.93(5) . . ?
N1 Cu1 P1 112.74(5) . . ?
N1 Cu1 P2 102.73(5) . . ?
C1 P1 Cu1 117.03(7) . . ?
C1 P1 C7 100.90(9) . . ?
C13 P1 Cu1 116.43(6) . . ?
C13 P1 C1 102.62(9) . . ?
C13 P1 C7 104.94(9) . . ?
C7 P1 Cu1 113.01(6) . . ?
C31 P2 Cu1 117.54(7) . . ?
C31 P2 C25 103.69(9) . . ?
C31 P2 C19 101.75(9) . . ?
C25 P2 Cu1 111.51(7) . . ?
C25 P2 C19 105.32(9) . . ?
C19 P2 Cu1 115.57(7) . . ?
C43 N2 C42 102.59(16) . . ?
C41 N1 Cu1 121.84(13) . . ?
C37 N1 Cu1 120.89(13) . . ?
C37 N1 C41 116.70(16) . . ?
C42 N3 N4 102.19(16) . . ?
N3 N4 H4 124.9 . . ?
C43 N4 N3 110.27(16) . . ?
C43 N4 H4 124.9 . . ?
N2 C42 C39 123.22(17) . . ?
N3 C42 N2 115.35(17) . . ?
N3 C42 C39 121.42(17) . . ?
C6 C1 P1 117.24(15) . . ?
C2 C1 P1 123.68(15) . . ?
C2 C1 C6 119.01(18) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.1(2) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.44(18) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C41 C40 C39 119.34(18) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C32 C31 P2 115.99(15) . . ?
C36 C31 P2 124.39(15) . . ?
C36 C31 C32 119.62(18) . . ?
C45 C44 C43 119.51(18) . . ?
C45 C44 C49 119.67(18) . . ?
C49 C44 C43 120.80(18) . . ?
C38 C39 C42 121.90(17) . . ?
C40 C39 C42 120.54(17) . . ?
C40 C39 C38 117.55(17) . . ?
N1 C41 C40 123.58(18) . . ?
N1 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
N2 C43 N4 109.59(17) . . ?
N2 C43 C44 126.05(18) . . ?
N4 C43 C44 124.35(18) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C13 120.7(2) . . ?
C18 C13 P1 118.45(15) . . ?
C14 C13 P1 122.89(16) . . ?
C14 C13 C18 118.66(18) . . ?
C30 C25 P2 116.64(15) . . ?
C26 C25 P2 123.89(16) . . ?
C26 C25 C30 119.29(19) . . ?
C8 C7 P1 119.17(15) . . ?
C8 C7 C12 118.70(19) . . ?
C12 C7 P1 122.03(16) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
N1 C37 C38 123.38(18) . . ?
N1 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C49 H49 120.1 . . ?
C48 C49 C44 119.9(2) . . ?
C48 C49 H49 120.1 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C24 C19 P2 118.33(15) . . ?
C20 C19 P2 121.91(16) . . ?
C20 C19 C24 119.70(18) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.92(19) . . ?
C34 C33 H33 120.0 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.3(2) . . ?
C47 C48 H48 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 H29 120.2 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C1S C2S C1S 180.0 2_655 . ?
N1S C1S C2S 171.7(5) . . ?
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 Cl1 2.4062(5) . ?
Cu1 P1 2.2568(5) . ?
Cu1 P2 2.2642(6) . ?
Cu1 N1 2.1046(16) . ?
P1 C1 1.8331(19) . ?
P1 C13 1.823(2) . ?
P1 C7 1.836(2) . ?
P2 C31 1.8250(19) . ?
P2 C25 1.825(2) . ?
P2 C19 1.831(2) . ?
N2 C42 1.363(2) . ?
N2 C43 1.334(2) . ?
N1 C41 1.355(2) . ?
N1 C37 1.347(3) . ?
N3 N4 1.357(2) . ?
N3 C42 1.323(3) . ?
N4 H4 0.8800 . ?
N4 C43 1.353(3) . ?
C42 C39 1.468(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.398(3) . ?
C32 C33 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C19 1.396(3) . ?
C24 C23 1.392(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(3) . ?
C38 C37 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.396(3) . ?
C40 C41 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.400(3) . ?
C8 C9 1.387(3) . ?
C31 C36 1.392(3) . ?
C44 C43 1.465(3) . ?
C44 C45 1.396(3) . ?
C44 C49 1.400(3) . ?
C41 H41 0.9500 . ?
C18 H18 0.9500 . ?
C18 C13 1.396(3) . ?
C18 C17 1.391(3) . ?
C13 C14 1.393(3) . ?
C25 C30 1.400(3) . ?
C25 C26 1.396(3) . ?
C7 C12 1.408(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(3) . ?
C37 H37 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.386(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C3 1.379(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.394(3) . ?
C47 C48 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C22 C21 1.388(4) . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.384(3) . ?
C19 C20 1.395(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C23 H23 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.390(3) . ?
C46 H46 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.397(3) . ?
C21 H21 0.9500 . ?
C3 H3 0.9500 . ?
C48 H48 0.9500 . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C9 1.394(3) . ?
C11 H11 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C9 H9 0.9500 . ?
C35 H35 0.9500 . ?
C28 H28 0.9500 . ?
C2S C1S 1.294(6) 2_655 ?
C2S C1S 1.294(6) . ?
C1S N1S 1.145(7) . ?
