#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:20:23 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061202.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_7061202
loop_
_publ_author_name
'Liu, Nian'
'Liu, Li'
'Zhong, Xin-Xin'
'Li, Fa-Bao'
'Li, Feng-Yan'
'Qin, Hai-Mei'
_publ_section_title
;
 Ethynyl π-coordinated and non-coordinated mononuclear Cu(i) halide
 diphosphine complexes: synthesis and photophysical studies
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3236
_journal_page_last               3247
_journal_paper_doi               10.1039/D1NJ05578J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C38 H28 Cl Cu P2'
_chemical_formula_sum            'C38 H28 Cl Cu P2'
_chemical_formula_weight         645.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-11-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-21 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.7320(10)
_cell_angle_beta                 100.9820(10)
_cell_angle_gamma                91.6130(10)
_cell_formula_units_Z            2
_cell_length_a                   9.44320(10)
_cell_length_b                   10.08540(10)
_cell_length_c                   16.6463(2)
_cell_measurement_reflns_used    7761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5660
_cell_measurement_theta_min      2.6920
_cell_volume                     1549.47(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  26.00   0.50    0.05    --  -37.97  62.00  74.00   94
  2  ω     -3.00  22.00   0.50    0.05    --    0.00  62.00  74.00   50
  3  ω      6.00 111.00   0.50    0.05    --   37.97  62.00  74.00  210
  4  ω     80.00 128.00   0.50    0.05    --  112.45  62.00  74.00   96
  5  ω     88.00 175.00   0.50    0.05    --  112.45  77.00  90.00  174
  6  ω    143.00 173.00   0.50    0.05    --  112.45 111.00 -90.00   60
  7  ω    100.00 126.00   0.50    0.05    --  112.45 111.00 -90.00   52
  8  ω     83.00 168.00   0.50    0.05    --  112.45  45.00-180.00  170
  9  ω     63.00 114.00   0.50    0.05    --   37.97  57.00-180.00  102
 10  ω     21.00  69.00   0.50    0.05    --   37.97 -62.00 -63.00   96
 11  ω     37.00  80.00   0.50    0.05    --  112.45 -62.00 -63.00   86
 12  ω     77.00 103.00   0.50    0.05    --  112.45 -94.00-120.00   52
 13  ω     34.00 109.00   0.50    0.05    --  112.45-111.00  30.00  150
 14  ω     83.00 108.00   0.50    0.05    --  112.45 -94.00  60.00   50
 15  ω     74.00  99.00   0.50    0.05    --  112.45-111.00  60.00   50
 16  ω     42.00 105.00   0.50    0.05    --  112.45-111.00 150.00  126
 17  ω     40.00  65.00   0.50    0.05    --  112.45 -94.00  60.00   50
 18  ω     30.00  58.00   0.50    0.05    --  112.45-111.00  60.00   56
 19  ω     30.00 114.00   0.50    0.05    --  112.45-111.00 -60.00  168
 20  ω     30.00  56.00   0.50    0.05    --  112.45 -94.00-120.00   52
 21  ω    -28.00  15.00   0.50    0.05    --   37.97 -62.00 -63.00   86
 22  ω    -45.00 -20.00   0.50    0.05    --    0.00 -62.00 -63.00   50
 23  ω   -113.00  -5.00   0.50    0.05    --  -37.97 -62.00 -63.00  216
 24  ω    -54.00 -25.00   0.50    0.05    --  -98.50 111.00 120.00   58
 25  ω    -61.00 -36.00   0.50    0.05    --  -98.50  62.00  74.00   50
 26  ω    -72.00 -24.00   0.50    0.05    --  -98.50 111.00 150.00   96
 27  ω    -71.00 -31.00   0.50    0.05    --  -98.50 111.00  90.00   80
 28  ω    -85.00 -26.00   0.50    0.05    --  -98.50 111.00  60.00  118
 29  ω   -113.00 -88.00   0.50    0.05    --  -98.50  62.00  74.00   50
 30  ω   -162.00 -67.00   0.50    0.05    --  -98.50 -45.00   0.00  190
 31  ω   -118.00 -92.00   0.50    0.05    --  -98.50-111.00  90.00   52
 32  ω   -174.00 -74.00   0.50    0.05    --  -98.50 -62.00 -63.00  200
 33  ω    -89.00 -60.00   0.50    0.05    --    0.00-178.00-180.00   58
 34  ω     27.00  58.00   0.50    0.05    --   37.97  57.00-180.00   62
 35  ω     -3.00  39.00   0.50    0.05    --  -37.97  77.00-180.00   84
 36  ω     62.00 119.00   0.50    0.05    --   37.97 178.00 -60.00  114
 37  ω     68.00 150.00   0.50    0.05    --  112.45 178.00 -60.00  164
 38  ω    -46.00 -15.00   0.50    0.05    --  -98.50 111.00-150.00   62
 39  ω    -76.00 -45.00   0.50    0.05    --  -37.97  77.00-180.00   62
 40  ω    -84.00 -52.00   0.50    0.05    --  -98.50 111.00-150.00   64
 41  ω   -118.00 -41.00   0.50    0.05    --  -98.50 178.00 150.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0696924000
_diffrn_orient_matrix_UB_12      0.0666831000
_diffrn_orient_matrix_UB_13      0.0685845000
_diffrn_orient_matrix_UB_21      0.1043919000
_diffrn_orient_matrix_UB_22      0.1224461000
_diffrn_orient_matrix_UB_23      0.0071769000
_diffrn_orient_matrix_UB_31      -0.1091694000
_diffrn_orient_matrix_UB_32      0.0640351000
_diffrn_orient_matrix_UB_33      -0.0648373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14868
_diffrn_reflns_theta_full        66.5994
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         2.71
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (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    1.3836
_exptl_crystal_description       block
_exptl_crystal_F_000             663.3993
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.4727
_refine_diff_density_min         -0.4236
_refine_diff_density_rms         0.0570
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             16.2758
_refine_ls_goodness_of_fit_ref   1.0439
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5469
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0439
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0454P)²+0.4928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5053
_reflns_number_total             5469
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj05578j2.cif
_cod_data_source_block           LN-S1-Cl
_cod_depositor_comments
'Adding full bibliography for 7061196--7061202.cif.'
_cod_database_code               7061202
_chemical_oxdiff_formula         ' C H O Cl P Cu'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C7(H7), C41(H41), C4(H4), C5(H5), C14(H14), C20(H20),
 C31(H31), C28(H28), C37(H37), C16(H16), C25(H25), C40(H40), C39(H39), C18(H18),
  C11(H11), C38(H38), C35(H35), C27(H27), C26(H26), C33(H33), C13(H13),
 C19(H19), C34(H34), C12(H12), C32(H32), C17(H17)
;
_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.736
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
Cu1 Cu 0.26493(3) 0.38957(3) 0.272899(16) 0.03565(10) Uani 1.000000 .
P29 P 0.33550(5) 0.24856(4) 0.36786(3) 0.03008(11) Uani 1.000000 .
P8 P 0.37349(5) 0.43585(5) 0.16829(3) 0.03016(11) Uani 1.000000 .
Cl42 Cl 0.07220(6) 0.50912(6) 0.28320(4) 0.05330(15) Uani 1.000000 .
C9 C 0.43773(19) 0.60788(18) 0.16598(10) 0.0328(4) Uani 1.000000 .
C3 C 0.14087(19) 0.29399(19) 0.06859(11) 0.0338(4) Uani 1.000000 .
C21 C 0.14395(19) 0.21664(19) 0.13784(11) 0.0359(4) Uani 1.000000 .
C30 C 0.5223(2) 0.19890(19) 0.38235(11) 0.0347(4) Uani 1.000000 .
C22 C 0.14532(19) 0.15581(18) 0.19682(11) 0.0346(4) Uani 1.000000 .
C15 C 0.52047(19) 0.33437(19) 0.14548(11) 0.0340(4) Uani 1.000000 .
C24 C 0.13985(19) 0.06936(18) 0.26069(11) 0.0328(4) Uani 1.000000 .
C23 C 0.22404(19) 0.09390(18) 0.34010(11) 0.0331(4) Uani 1.000000 .
C2 C 0.23748(18) 0.40407(18) 0.07382(10) 0.0314(4) Uani 1.000000 .
C36 C 0.3076(2) 0.29424(18) 0.47232(11) 0.0340(4) Uani 1.000000 .
C10 C 0.5698(2) 0.6427(2) 0.14639(12) 0.0433(5) Uani 1.000000 .
H10 H 0.6293(2) 0.5768(2) 0.13157(12) 0.0519(5) Uiso 1.000000 R
C6 C 0.1269(2) 0.4476(2) -0.06392(11) 0.0426(5) Uani 1.000000 .
H6 H 0.1203(2) 0.5003(2) -0.10767(11) 0.0511(6) Uiso 1.000000 R
C7 C 0.2284(2) 0.4811(2) 0.00745(11) 0.0374(4) Uani 1.000000 .
H7 H 0.2906(2) 0.5554(2) 0.01101(11) 0.0449(5) Uiso 1.000000 R
C41 C 0.1751(2) 0.3437(2) 0.47976(12) 0.0425(5) Uani 1.000000 .
H41 H 0.1079(2) 0.3566(2) 0.43273(12) 0.0510(5) Uiso 1.000000 R
C4 C 0.0418(2) 0.2599(2) -0.00452(12) 0.0433(5) Uani 1.000000 .
H4 H -0.0205(2) 0.1854(2) -0.00909(12) 0.0519(6) Uiso 1.000000 R
C5 C 0.0361(2) 0.3367(2) -0.07007(12) 0.0460(5) Uani 1.000000 .
H5 H -0.0296(2) 0.3131(2) -0.11867(12) 0.0552(6) Uiso 1.000000 R
C14 C 0.3513(2) 0.7078(2) 0.18864(12) 0.0419(4) Uani 1.000000 .
H14 H 0.2644(2) 0.6857(2) 0.20377(12) 0.0503(5) Uiso 1.000000 R
C20 C 0.6464(2) 0.3351(2) 0.20440(13) 0.0480(5) Uani 1.000000 .
H20 H 0.6542(2) 0.3871(2) 0.25396(13) 0.0576(6) Uiso 1.000000 R
C31 C 0.5628(2) 0.0706(2) 0.36554(13) 0.0456(5) Uani 1.000000 .
H31 H 0.4925(2) 0.0022(2) 0.34895(13) 0.0548(6) Uiso 1.000000 R
C28 C 0.2165(2) 0.0004(2) 0.39661(13) 0.0463(5) Uani 1.000000 .
H28 H 0.2715(2) 0.0151(2) 0.44942(13) 0.0555(6) Uiso 1.000000 R
C37 C 0.4088(2) 0.2793(2) 0.54279(12) 0.0474(5) Uani 1.000000 .
H37 H 0.4988(2) 0.2470(2) 0.53897(12) 0.0569(6) Uiso 1.000000 R
C16 C 0.5112(2) 0.2539(2) 0.07272(13) 0.0463(5) Uani 1.000000 .
H16 H 0.4279(2) 0.2518(2) 0.03242(13) 0.0556(6) Uiso 1.000000 R
C25 C 0.0488(2) -0.0455(2) 0.24099(13) 0.0432(5) Uani 1.000000 .
H25 H -0.0093(2) -0.0606(2) 0.18902(13) 0.0519(5) Uiso 1.000000 R
C40 C 0.1410(2) 0.3742(2) 0.55672(13) 0.0486(5) Uani 1.000000 .
H40 H 0.0508(2) 0.4052(2) 0.56111(13) 0.0583(6) Uiso 1.000000 R
C39 C 0.2421(3) 0.3582(2) 0.62638(12) 0.0500(5) Uani 1.000000 .
H39 H 0.2199(3) 0.3781(2) 0.67798(12) 0.0600(6) Uiso 1.000000 R
C18 C 0.7495(2) 0.1798(2) 0.11809(16) 0.0543(6) Uani 1.000000 .
H18 H 0.8261(2) 0.1285(2) 0.10886(16) 0.0652(7) Uiso 1.000000 R
C11 C 0.6127(3) 0.7761(2) 0.14899(14) 0.0535(6) Uani 1.000000 .
H11 H 0.7015(3) 0.7991(2) 0.13646(14) 0.0642(7) Uiso 1.000000 R
C38 C 0.3742(3) 0.3134(2) 0.61986(13) 0.0565(6) Uani 1.000000 .
H38 H 0.4425(3) 0.3052(2) 0.66722(13) 0.0678(7) Uiso 1.000000 R
C35 C 0.6296(2) 0.2991(2) 0.40826(15) 0.0491(5) Uani 1.000000 .
H35 H 0.6042(2) 0.3860(2) 0.42005(15) 0.0589(6) Uiso 1.000000 R
C27 C 0.1286(3) -0.1135(2) 0.37533(15) 0.0567(6) Uani 1.000000 .
H27 H 0.1262(3) -0.1754(2) 0.41355(15) 0.0681(7) Uiso 1.000000 R
C26 C 0.0446(3) -0.1364(2) 0.29800(15) 0.0521(5) Uani 1.000000 .
H26 H -0.0150(3) -0.2131(2) 0.28422(15) 0.0625(6) Uiso 1.000000 R
C33 C 0.8128(2) 0.1429(2) 0.39861(15) 0.0547(6) Uani 1.000000 .
H33 H 0.9098(2) 0.1243(2) 0.40356(15) 0.0656(7) Uiso 1.000000 R
C13 C 0.3939(3) 0.8399(2) 0.18884(15) 0.0529(5) Uani 1.000000 .
H13 H 0.3335(3) 0.9062(2) 0.20184(15) 0.0634(7) Uiso 1.000000 R
C19 C 0.7605(2) 0.2592(3) 0.19022(16) 0.0569(6) Uani 1.000000 .
H19 H 0.8449(2) 0.2621(3) 0.22972(16) 0.0682(7) Uiso 1.000000 R
C34 C 0.7735(2) 0.2703(3) 0.41658(17) 0.0581(6) Uani 1.000000 .
H34 H 0.8443(2) 0.3378(3) 0.43450(17) 0.0697(7) Uiso 1.000000 R
C12 C 0.5252(3) 0.8741(2) 0.16990(14) 0.0545(6) Uani 1.000000 .
H12 H 0.5543(3) 0.9633(2) 0.17129(14) 0.0655(7) Uiso 1.000000 R
C32 C 0.7078(3) 0.0431(2) 0.37326(16) 0.0555(6) Uani 1.000000 .
H32 H 0.7341(3) -0.0434(2) 0.36120(16) 0.0666(7) Uiso 1.000000 R
C17 C 0.6253(3) 0.1765(3) 0.05964(15) 0.0577(6) Uani 1.000000 .
H17 H 0.6175(3) 0.1221(3) 0.01096(15) 0.0692(7) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu -1.96878 0.60861 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
P8 Cu1 P29 127.31(2) . . ?
Cl42 Cu1 P29 118.22(2) . . ?
Cl42 Cu1 P8 114.38(2) . . ?
C30 P29 Cu1 117.49(6) . . ?
C23 P29 Cu1 108.50(6) . . ?
C23 P29 C30 105.77(9) . . ?
C36 P29 Cu1 117.70(6) . . ?
C36 P29 C30 104.06(8) . . ?
C36 P29 C23 101.63(8) . . ?
C9 P8 Cu1 117.44(6) . . ?
C15 P8 Cu1 119.36(6) . . ?
C15 P8 C9 105.01(8) . . ?
C2 P8 Cu1 106.81(6) . . ?
C2 P8 C9 104.02(8) . . ?
C2 P8 C15 102.12(8) . . ?
C10 C9 P8 123.60(15) . . ?
C14 C9 P8 117.26(14) . . ?
C14 C9 C10 119.09(18) . . ?
C2 C3 C21 120.33(16) . . ?
C4 C3 C21 120.28(18) . . ?
C4 C3 C2 119.38(17) . . ?
C22 C21 C3 177.9(2) . . ?
C31 C30 P29 124.19(15) . . ?
C35 C30 P29 117.06(15) . . ?
C35 C30 C31 118.67(18) . . ?
C24 C22 C21 173.1(2) . . ?
C20 C15 P8 118.61(15) . . ?
C16 C15 P8 123.12(14) . . ?
C16 C15 C20 118.26(19) . . ?
C23 C24 C22 122.79(16) . . ?
C25 C24 C22 117.58(17) . . ?
C25 C24 C23 119.61(17) . . ?
C24 C23 P29 119.72(13) . . ?
C28 C23 P29 121.82(15) . . ?
C28 C23 C24 118.43(17) . . ?
C3 C2 P8 117.23(13) . . ?
C7 C2 P8 123.35(15) . . ?
C7 C2 C3 119.40(16) . . ?
C41 C36 P29 116.71(14) . . ?
C37 C36 P29 124.13(16) . . ?
C37 C36 C41 119.15(18) . . ?
H10 C10 C9 120.06(12) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.06(13) . . ?
C7 C6 H6 119.95(12) . . ?
C5 C6 H6 119.95(11) . . ?
C5 C6 C7 120.10(18) . . ?
C6 C7 C2 120.38(19) . . ?
H7 C7 C2 119.81(11) . . ?
H7 C7 C6 119.81(12) . . ?
H41 C41 C36 119.58(11) . . ?
C40 C41 C36 120.83(19) . . ?
C40 C41 H41 119.58(13) . . ?
H4 C4 C3 119.91(12) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.91(12) . . ?
C4 C5 C6 120.49(18) . . ?
H5 C5 C6 119.75(11) . . ?
H5 C5 C4 119.75(12) . . ?
H14 C14 C9 119.87(11) . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 H14 119.87(13) . . ?
H20 C20 C15 119.61(13) . . ?
C19 C20 C15 120.8(2) . . ?
C19 C20 H20 119.61(14) . . ?
H31 C31 C30 119.81(12) . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.81(14) . . ?
H28 C28 C23 119.51(12) . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H28 119.51(13) . . ?
H37 C37 C36 120.33(12) . . ?
C38 C37 C36 119.3(2) . . ?
C38 C37 H37 120.33(13) . . ?
H16 C16 C15 119.74(11) . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.74(14) . . ?
H25 C25 C24 119.75(11) . . ?
C26 C25 C24 120.50(19) . . ?
C26 C25 H25 119.75(13) . . ?
H40 C40 C41 120.24(13) . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.24(13) . . ?
H39 C39 C40 119.91(13) . . ?
C38 C39 C40 120.2(2) . . ?
C38 C39 H39 119.91(12) . . ?
C19 C18 H18 120.11(13) . . ?
C17 C18 H18 120.11(14) . . ?
C17 C18 C19 119.8(2) . . ?
H11 C11 C10 119.72(14) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.72(14) . . ?
C39 C38 C37 121.0(2) . . ?
H38 C38 C37 119.52(14) . . ?
H38 C38 C39 119.52(12) . . ?
H35 C35 C30 119.80(12) . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 H35 119.80(14) . . ?
H27 C27 C28 119.74(13) . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.74(13) . . ?
C27 C26 C25 119.9(2) . . ?
H26 C26 C25 120.04(13) . . ?
H26 C26 C27 120.04(13) . . ?
C34 C33 H33 120.23(13) . . ?
C32 C33 H33 120.23(13) . . ?
C32 C33 C34 119.5(2) . . ?
H13 C13 C14 119.75(13) . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.75(14) . . ?
C18 C19 C20 120.3(2) . . ?
H19 C19 C20 119.87(14) . . ?
H19 C19 C18 119.87(13) . . ?
C33 C34 C35 120.6(2) . . ?
H34 C34 C35 119.72(14) . . ?
H34 C34 C33 119.72(13) . . ?
C13 C12 C11 119.7(2) . . ?
H12 C12 C11 120.17(14) . . ?
H12 C12 C13 120.17(14) . . ?
C33 C32 C31 120.4(2) . . ?
H32 C32 C31 119.79(14) . . ?
H32 C32 C33 119.79(13) . . ?
C18 C17 C16 120.4(2) . . ?
H17 C17 C16 119.81(14) . . ?
H17 C17 C18 119.81(14) . . ?
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 P29 2.2334(5) . ?
Cu1 P8 2.2558(5) . ?
Cu1 Cl42 2.2370(6) . ?
P29 C30 1.8239(18) . ?
P29 C23 1.8324(19) . ?
P29 C36 1.8314(18) . ?
P8 C9 1.8277(19) . ?
P8 C15 1.8261(19) . ?
P8 C2 1.8301(17) . ?
C9 C10 1.391(3) . ?
C9 C14 1.387(3) . ?
C3 C21 1.441(3) . ?
C3 C2 1.403(3) . ?
C3 C4 1.398(3) . ?
C21 C22 1.198(3) . ?
C30 C31 1.381(3) . ?
C30 C35 1.393(3) . ?
C22 C24 1.437(2) . ?
C15 C20 1.390(3) . ?
C15 C16 1.388(3) . ?
C24 C23 1.405(3) . ?
C24 C25 1.401(3) . ?
C23 C28 1.396(3) . ?
C2 C7 1.393(2) . ?
C36 C41 1.384(3) . ?
C36 C37 1.386(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.387(3) . ?
C6 C5 1.376(3) . ?
C7 H7 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.379(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.402(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.378(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.359(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.372(4) . ?
C18 C17 1.372(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(3) . ?
C38 H38 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.375(3) . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.372(3) . ?
C33 C32 1.374(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(3) . ?
C19 H19 0.9300 . ?
C34 H34 0.9300 . ?
C12 H12 0.9300 . ?
C32 H32 0.9300 . ?
C17 H17 0.9300 . ?
