#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:20:23 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061200.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_7061200
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 Br Cu P2'
_chemical_formula_sum            'C38 H28 Br Cu P2'
_chemical_formula_weight         689.99
_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             2020-10-09
_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                94.9990(10)
_cell_angle_beta                 101.4460(10)
_cell_angle_gamma                92.0070(10)
_cell_formula_units_Z            2
_cell_length_a                   9.44410(10)
_cell_length_b                   10.0937(2)
_cell_length_c                   16.8020(3)
_cell_measurement_reflns_used    21423
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.6590
_cell_measurement_theta_min      2.6870
_cell_volume                     1561.59(5)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  66.00   0.50    0.10    --   37.97 -50.00   3.00  202
  2  ω     -7.00  19.00   0.50    0.10    --  -37.97  50.00 150.00   52
  3  ω     15.00  42.00   0.50    0.05    --    0.00  50.00 150.00   54
  4  ω     80.00 111.00   0.50    0.10    --   37.97  50.00 150.00   62
  5  ω     41.00  67.00   0.50    0.10    --   37.97  50.00 150.00   52
  6  ω     33.00 146.00   0.50    1.00    --  112.45 -50.00   3.00  226
  7  ω     83.00 178.00   0.50    1.00    --  112.45  50.00 150.00  190
  8  ω     62.00 125.00   0.50    0.10    --   37.97 178.00   0.00  126
  9  ω     61.00 116.00   0.50    0.10    --   37.97 178.00 -60.00  110
 10  ω     63.00 125.00   0.50    0.10    --   37.97 178.00-180.00  124
 11  ω    113.00 149.00   0.50    1.00    --  112.45 178.00-120.00   72
 12  ω     81.00 107.00   0.50    1.00    --  112.45 178.00-120.00   52
 13  ω     60.00 140.00   0.50    1.00    --  112.45 178.00  30.00  160
 14  ω     60.00 120.00   0.50    0.10    --   37.97 178.00 120.00  120
 15  ω     10.00 113.00   0.50    0.10    --   37.97  57.00 -30.00  206
 16  ω     31.00 104.00   0.50    1.00    --  112.45 -94.00   0.00  146
 17  ω     57.00 113.00   0.50    1.00    --  112.45-111.00-120.00  112
 18  ω     65.00 108.00   0.50    1.00    --  112.45 -94.00-180.00   86
 19  ω     31.00 112.00   0.50    1.00    --  112.45-111.00   0.00  162
 20  ω     59.00 107.00   0.50    1.00    --  112.45-111.00 120.00   96
 21  ω    -34.00  -8.00   0.50    0.05    --    0.00  50.00 150.00   52
 22  ω     -6.00  34.00   0.50    0.10    --   37.97  95.00  39.55   80
 23  ω     -5.00  44.00   0.50    0.10    --   37.97  91.00 -51.28   98
 24  ω     -6.00  44.00   0.50    0.10    --   37.97  91.00-132.38  100
 25  ω    -50.00 -12.00   0.50    0.10    --  -37.97 -50.00   3.00   76
 26  ω    -26.00   0.00   0.50    0.10    --  -37.97 -77.00 -60.00   52
 27  ω    -48.00 -23.00   0.50    0.05    --    0.00 -50.00   3.00   50
 28  ω    -33.00  -8.00   0.50    0.10    --  -37.97 -57.00  90.00   50
 29  ω    -59.00 -33.00   0.50    0.10    --  -37.97 -57.00  60.00   52
 30  ω    -71.00 -46.00   0.50    0.10    --  -37.97 -77.00 -60.00   50
 31  ω   -116.00 -74.00   0.50    0.10    --  -37.97 -77.00-180.00   84
 32  ω    -67.00  -1.00   0.50    0.10    --  -37.97 -77.00-180.00  132
 33  ω    -95.00 -59.00   0.50    1.00    --  -98.50 -80.00 -38.84   72
 34  ω    -85.00 -60.00   0.50    1.00    --  -98.50 -78.00  -0.99   50
 35  ω    -88.00 -59.00   0.50    1.00    --  -98.50 -80.00  43.82   58
 36  ω    -83.00 -58.00   0.50    1.00    --  -98.50 -82.00  88.20   50
 37  ω    -97.00 -60.00   0.50    1.00    --  -98.50 -78.00  54.19   74
 38  ω   -101.00 -58.00   0.50    1.00    --  -98.50 -83.00 -12.89   86
 39  ω    -90.00 -58.00   0.50    1.00    --  -98.50 -83.00 -24.55   64
 40  ω    -97.00 -60.00   0.50    1.00    --  -98.50 -77.00-103.70   74
 41  ω    -91.00 -60.00   0.50    1.00    --  -98.50 -80.00-162.75   62
 42  ω    -94.00 -60.00   0.50    1.00    --  -98.50 -77.00-120.00   68
 43  ω   -105.00 -61.00   0.50    1.00    --  -98.50 -74.00 -74.57   88
 44  ω   -105.00 -59.00   0.50    1.00    --  -98.50 -79.00  27.39   92
 45  ω    -90.00 -60.00   0.50    1.00    --  -98.50 -77.00 139.45   60
 46  ω    -96.00 -58.00   0.50    1.00    --  -98.50 -81.00 119.40   76
 47  ω   -106.00 -67.00   0.50    1.00    --  -98.50 -66.00 148.59   78
 48  ω   -116.00 -61.00   0.50    1.00    --  -98.50 -75.00 102.62  110
 49  ω   -116.00 -55.00   0.50    0.10    --  -37.97 -50.00   3.00  122
 50  ω   -100.00 -75.00   0.50    1.00    --  -98.50  50.00 150.00   50
 51  ω   -131.00 -97.00   0.50    1.00    --  -98.50 -50.00   3.00   68
 52  ω   -127.00-102.00   0.50    1.00    --  -98.50 -78.00  -0.99   50
 53  ω   -139.00-103.00   0.50    1.00    --  -98.50 -80.00  43.82   72
 54  ω   -140.00 -60.00   0.50    1.00    --  -98.50 -77.00  90.00  160
 55  ω   -115.00 -74.00   0.50    0.10    --  -37.97 -57.00  90.00   82
 56  ω   -112.00 -13.00   0.50    0.10    --  -37.97 -77.00 120.00  198
 57  ω   -110.00 -82.00   0.50    0.10    --  -37.97 -57.00  60.00   56
 58  ω   -116.00 -91.00   0.50    0.10    --  -37.97 -77.00 -60.00   50
 59  ω   -147.00 -61.00   0.50    1.00    --  -98.50 -74.00   9.60  172
 60  ω   -138.00 -58.00   0.50    1.00    --  -98.50 -81.00-149.90  160
 61  ω   -132.00 -59.00   0.50    1.00    --  -98.50 -81.00-174.90  146
 62  ω   -139.00 -96.00   0.50    1.00    --  -98.50 -83.00 -24.55   86
 63  ω   -148.00 -59.00   0.50    1.00    --  -98.50 -79.00-137.03  178
 64  ω   -165.00-102.00   0.50    1.00    --  -98.50 -80.00 -38.84  126
 65  ω   -155.00-102.00   0.50    1.00    --  -98.50 -77.00-103.70  106
 66  ω   -170.00 -60.00   0.50    1.00    --  -98.50 -77.00 -60.00  220
 67  ω   -164.00-113.00   0.50    1.00    --  -98.50 -82.00  88.20  102
 68  ω   -169.00 -64.00   0.50    1.00    --  -98.50 -67.00 116.30  210
 69  ω   -170.00 -60.00   0.50    1.00    --  -98.50 -77.00 -90.00  220
 70  ω   -162.00-136.00   0.50    1.00    --  -98.50 -78.00  54.19   52
 71  ω   -177.00 -61.00   0.50    1.00    --  -98.50 -76.00  65.96  232
 72  ω   -169.00-111.00   0.50    1.00    --  -98.50 -77.00-120.00  116
 73  ω   -176.00-144.00   0.50    1.00    --  -98.50 -80.00  43.82   64
 74  ω   -174.00-148.00   0.50    1.00    --  -98.50 -75.00 102.62   52
 75  ω   -174.00 -62.00   0.50    1.00    --  -98.50 -72.00 166.07  224
 76  ω   -176.00-126.00   0.50    1.00    --  -98.50 -77.00 139.45  100
 77  ω   -175.00-147.00   0.50    1.00    --  -98.50 -81.00 119.40   56
 78  ω   -130.00 -41.00   0.50    1.00    --  -98.50 178.00  60.00  178
;
_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      -0.1546324000
_diffrn_orient_matrix_UB_12      -0.0281544000
_diffrn_orient_matrix_UB_13      0.0132137000
_diffrn_orient_matrix_UB_21      0.0123553000
_diffrn_orient_matrix_UB_22      0.1306157000
_diffrn_orient_matrix_UB_23      0.0562505000
_diffrn_orient_matrix_UB_31      -0.0609608000
_diffrn_orient_matrix_UB_32      0.0754158000
_diffrn_orient_matrix_UB_33      -0.0741240000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_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            31420
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.350
_diffrn_reflns_theta_min         2.696
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.646
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65117
_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    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0286
_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)+(0.0413P)²+0.9534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5801
_reflns_number_total             5980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05578j2.cif
_cod_data_source_block           s1-pe
_cod_depositor_comments
'Adding full bibliography for 7061196--7061202.cif.'
_cod_database_code               7061200
_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   0.964
_shelx_estimated_absorpt_t_min   0.899
_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:
 C14(H14), C25(H25), C22(H22), C15(H15), C28(H28), C8(H8), C12(H12), C17(H17),
 C16(H16), C34(H34), C6(H6), C23(H23), C2(H2), C38(H38), C32(H32), C29(H29),
 C10(H10), C24(H24), C11(H11), C9(H9), C4(H4), C30(H30), C35(H35), C36(H36),
 C31(H31), C37(H37), C5(H5), C3(H3)
;
_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 1.380
_oxdiff_exptl_absorpt_empirical_full_min 0.758
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
Br1 Br 0.07291(3) 0.51046(2) 0.28548(2) 0.05479(9) Uani 1 1 d . . . . .
Cu1 Cu 0.27678(3) 0.38594(3) 0.27278(2) 0.03699(9) Uani 1 1 d . . . . .
P1 P 0.38005(5) 0.43512(5) 0.16829(3) 0.03183(10) Uani 1 1 d . . . . .
P2 P 0.34574(5) 0.24666(4) 0.36774(3) 0.03146(10) Uani 1 1 d . . . . .
C7 C 0.4441(2) 0.60725(19) 0.16602(10) 0.0351(4) Uani 1 1 d . . . . .
C26 C 0.23075(19) 0.09306(18) 0.33969(11) 0.0347(4) Uani 1 1 d . . . . .
C21 C 0.14477(19) 0.06939(18) 0.26074(12) 0.0343(4) Uani 1 1 d . . . . .
C13 C 0.24088(19) 0.40288(19) 0.07522(11) 0.0334(4) Uani 1 1 d . . . . .
C20 C 0.15137(19) 0.15524(19) 0.19761(12) 0.0366(4) Uani 1 1 d . . . . .
C18 C 0.14414(19) 0.29232(19) 0.07039(11) 0.0358(4) Uani 1 1 d . . . . .
C19 C 0.1488(2) 0.2160(2) 0.13905(12) 0.0378(4) Uani 1 1 d . . . . .
C1 C 0.52540(19) 0.33359(19) 0.14434(11) 0.0355(4) Uani 1 1 d . . . . .
C33 C 0.5316(2) 0.1956(2) 0.38214(11) 0.0372(4) Uani 1 1 d . . . . .
C14 C 0.2301(2) 0.4791(2) 0.00946(12) 0.0403(4) Uani 1 1 d . . . . .
H14 H 0.2940 0.5551 0.0129 0.048 Uiso 1 1 calc R . . . .
C25 C 0.2214(2) 0.0006(2) 0.39569(13) 0.0475(5) Uani 1 1 d . . . . .
H25 H 0.2790 0.0151 0.4492 0.057 Uiso 1 1 calc R . . . .
C22 C 0.0494(2) -0.0443(2) 0.24134(14) 0.0451(5) Uani 1 1 d . . . . .
H22 H -0.0106 -0.0596 0.1885 0.054 Uiso 1 1 calc R . . . .
C27 C 0.3197(2) 0.29289(18) 0.47140(11) 0.0362(4) Uani 1 1 d . . . . .
C15 C 0.1262(2) 0.4450(2) -0.06140(12) 0.0455(5) Uani 1 1 d . . . . .
H15 H 0.1183 0.4986 -0.1057 0.055 Uiso 1 1 calc R . . . .
C28 C 0.1858(2) 0.3392(2) 0.47929(13) 0.0458(5) Uani 1 1 d . . . . .
H28 H 0.1151 0.3501 0.4318 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5769(2) 0.6432(2) 0.14865(13) 0.0457(5) Uani 1 1 d . . . . .
H8 H 0.6385 0.5763 0.1348 0.055 Uiso 1 1 calc R . . . .
C12 C 0.3557(2) 0.7066(2) 0.18634(13) 0.0430(4) Uani 1 1 d . . . . .
H12 H 0.2658 0.6833 0.2001 0.052 Uiso 1 1 calc R . . . .
C17 C 0.0427(2) 0.2574(2) -0.00213(13) 0.0460(5) Uani 1 1 d . . . . .
H17 H -0.0212 0.1811 -0.0067 0.055 Uiso 1 1 calc R . . . .
C16 C 0.0356(2) 0.3343(3) -0.06721(12) 0.0489(5) Uani 1 1 d . . . . .
H16 H -0.0329 0.3098 -0.1163 0.059 Uiso 1 1 calc R . . . .
C34 C 0.5704(2) 0.0672(2) 0.36748(14) 0.0476(5) Uani 1 1 d . . . . .
H34 H 0.4977 -0.0029 0.3518 0.057 Uiso 1 1 calc R . . . .
C6 C 0.5147(2) 0.2569(2) 0.07047(13) 0.0500(5) Uani 1 1 d . . . . .
H6 H 0.4301 0.2580 0.0291 0.060 Uiso 1 1 calc R . . . .
C23 C 0.0421(3) -0.1328(2) 0.29760(16) 0.0545(6) Uani 1 1 d . . . . .
H23 H -0.0230 -0.2090 0.2838 0.065 Uiso 1 1 calc R . . . .
C2 C 0.6501(2) 0.3302(2) 0.20328(14) 0.0516(5) Uani 1 1 d . . . . .
H2 H 0.6587 0.3814 0.2544 0.062 Uiso 1 1 calc R . . . .
C38 C 0.6404(2) 0.2965(2) 0.40715(16) 0.0529(5) Uani 1 1 d . . . . .
H38 H 0.6155 0.3857 0.4182 0.064 Uiso 1 1 calc R . . . .
C32 C 0.4234(3) 0.2823(2) 0.54135(13) 0.0525(5) Uani 1 1 d . . . . .
H32 H 0.5162 0.2525 0.5374 0.063 Uiso 1 1 calc R . . . .
C29 C 0.1544(3) 0.3696(2) 0.55583(14) 0.0529(5) Uani 1 1 d . . . . .
H29 H 0.0616 0.3990 0.5605 0.063 Uiso 1 1 calc R . . . .
C10 C 0.5313(3) 0.8741(2) 0.16988(15) 0.0573(6) Uani 1 1 d . . . . .
H10 H 0.5611 0.9653 0.1712 0.069 Uiso 1 1 calc R . . . .
C24 C 0.1292(3) -0.1120(2) 0.37439(16) 0.0578(6) Uani 1 1 d . . . . .
H24 H 0.1257 -0.1752 0.4128 0.069 Uiso 1 1 calc R . . . .
C11 C 0.3979(3) 0.8393(2) 0.18662(15) 0.0539(5) Uani 1 1 d . . . . .
H11 H 0.3353 0.9067 0.1983 0.065 Uiso 1 1 calc R . . . .
C9 C 0.6202(3) 0.7768(2) 0.15135(15) 0.0556(6) Uani 1 1 d . . . . .
H9 H 0.7121 0.8007 0.1403 0.067 Uiso 1 1 calc R . . . .
C4 C 0.7495(3) 0.1769(3) 0.11541(17) 0.0572(6) Uani 1 1 d . . . . .
H4 H 0.8260 0.1231 0.1056 0.069 Uiso 1 1 calc R . . . .
C30 C 0.2565(3) 0.3575(2) 0.62464(13) 0.0553(6) Uani 1 1 d . . . . .
H30 H 0.2346 0.3779 0.6770 0.066 Uiso 1 1 calc R . . . .
C35 C 0.7157(3) 0.0391(3) 0.37555(17) 0.0594(6) Uani 1 1 d . . . . .
H35 H 0.7414 -0.0499 0.3646 0.071 Uiso 1 1 calc R . . . .
C36 C 0.8216(2) 0.1385(3) 0.39919(17) 0.0595(6) Uani 1 1 d . . . . .
H36 H 0.9205 0.1191 0.4041 0.071 Uiso 1 1 calc R . . . .
C31 C 0.3900(3) 0.3161(3) 0.61792(14) 0.0646(7) Uani 1 1 d . . . . .
H31 H 0.4613 0.3100 0.6659 0.078 Uiso 1 1 calc R . . . .
C37 C 0.7840(2) 0.2671(3) 0.41590(19) 0.0627(7) Uani 1 1 d . . . . .
H37 H 0.8575 0.3360 0.4336 0.075 Uiso 1 1 calc R . . . .
C5 C 0.6270(3) 0.1785(3) 0.05682(16) 0.0612(6) Uani 1 1 d . . . . .
H5 H 0.6184 0.1256 0.0063 0.073 Uiso 1 1 calc R . . . .
C3 C 0.7626(2) 0.2531(3) 0.18883(17) 0.0601(6) Uani 1 1 d . . . . .
H3 H 0.8484 0.2529 0.2294 0.072 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'
Br Br -0.6763 1.2805 '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'
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 Br1 113.940(17) . . ?
P2 Cu1 Br1 116.596(17) . . ?
P2 Cu1 P1 129.38(2) . . ?
C7 P1 Cu1 118.06(6) . . ?
C7 P1 C13 103.87(8) . . ?
C7 P1 C1 105.30(9) . . ?
C13 P1 Cu1 106.91(6) . . ?
C1 P1 Cu1 118.48(6) . . ?
C1 P1 C13 102.14(8) . . ?
C26 P2 Cu1 108.01(6) . . ?
C33 P2 Cu1 117.29(6) . . ?
C33 P2 C26 105.94(9) . . ?
C33 P2 C27 104.07(9) . . ?
C27 P2 Cu1 118.36(6) . . ?
C27 P2 C26 101.45(8) . . ?
C8 C7 P1 123.77(16) . . ?
C8 C7 C12 119.02(19) . . ?
C12 C7 P1 117.16(15) . . ?
C21 C26 P2 119.60(14) . . ?
C25 C26 P2 121.71(15) . . ?
C25 C26 C21 118.64(17) . . ?
C26 C21 C20 122.92(16) . . ?
C26 C21 C22 119.29(18) . . ?
C22 C21 C20 117.78(17) . . ?
C18 C13 P1 117.12(13) . . ?
C14 C13 P1 123.39(15) . . ?
C14 C13 C18 119.46(17) . . ?
C19 C20 C21 172.88(19) . . ?
C13 C18 C19 120.38(16) . . ?
C17 C18 C13 119.25(18) . . ?
C17 C18 C19 120.36(18) . . ?
C20 C19 C18 178.2(2) . . ?
C6 C1 P1 122.92(15) . . ?
C2 C1 P1 118.54(16) . . ?
C2 C1 C6 118.51(19) . . ?
C34 C33 P2 124.61(15) . . ?
C34 C33 C38 118.82(19) . . ?
C38 C33 P2 116.53(16) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.50(19) . . ?
C15 C14 H14 119.7 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.9(2) . . ?
C24 C25 H25 119.6 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.6 . . ?
C28 C27 P2 116.94(14) . . ?
C32 C27 P2 124.19(17) . . ?
C32 C27 C28 118.86(19) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.97(19) . . ?
C16 C15 H15 120.0 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12 119.8 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C15 C16 C17 120.71(19) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C27 C32 H32 120.3 . . ?
C27 C32 C31 119.4(2) . . ?
C31 C32 H32 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(2) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.6(2) . . ?
C37 C36 H36 120.2 . . ?
C32 C31 H31 119.5 . . ?
C30 C31 C32 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C38 C37 H37 119.7 . . ?
C36 C37 C38 120.5(2) . . ?
C36 C37 H37 119.7 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
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
Br1 Cu1 2.3703(3) . ?
Cu1 P1 2.2533(5) . ?
Cu1 P2 2.2336(5) . ?
P1 C7 1.8257(19) . ?
P1 C13 1.8288(18) . ?
P1 C1 1.8281(19) . ?
P2 C26 1.8322(19) . ?
P2 C33 1.8230(19) . ?
P2 C27 1.8299(19) . ?
C7 C8 1.386(3) . ?
C7 C12 1.390(3) . ?
C26 C21 1.407(3) . ?
C26 C25 1.394(3) . ?
C21 C20 1.436(3) . ?
C21 C22 1.407(3) . ?
C13 C18 1.403(3) . ?
C13 C14 1.390(3) . ?
C20 C19 1.201(3) . ?
C18 C19 1.437(3) . ?
C18 C17 1.402(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.384(3) . ?
C33 C34 1.374(3) . ?
C33 C38 1.397(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(3) . ?
C27 C28 1.390(3) . ?
C27 C32 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.394(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.401(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C10 C9 1.370(4) . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.364(4) . ?
C4 C3 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(4) . ?
C31 H31 0.9500 . ?
C37 H37 0.9500 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
