#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:20:23 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061201.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_7061201
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         'C40 H32 Br Cu O2 P2'
_chemical_formula_sum            'C40 H32 Br Cu O2 P2'
_chemical_formula_weight         750.04
_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             2020-09-02
_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                90.6640(10)
_cell_angle_beta                 114.373(2)
_cell_angle_gamma                108.705(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1192(2)
_cell_length_b                   12.5675(3)
_cell_length_c                   12.6953(2)
_cell_measurement_reflns_used    15757
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0330
_cell_measurement_theta_min      3.7290
_cell_volume                     1644.87(7)
_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_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  46.00   0.50    1.74    --   37.97  57.00 -30.00   76
  2  ω     49.00 110.00   0.50    1.74    --   37.97  57.00 -30.00  122
  3  ω     60.00 115.00   0.50    1.74    --   37.97  57.00 -90.00  110
  4  ω    134.00 160.00   0.50    1.74    --  112.45 109.00 -80.00   52
  5  ω     77.00 124.00   0.50    1.74    --   37.97 178.00-150.00   94
  6  ω     60.00 126.00   0.50    1.74    --   37.97 178.00 -60.00  132
  7  ω     75.00 177.00   0.50    1.74    --  112.45  77.00-150.00  204
  8  ω     67.00  92.00   0.50    1.74    --   37.97-109.00-176.00   50
  9  ω     28.00  55.00   0.50    1.74    --   37.97-109.00-176.00   54
 10  ω     67.00 108.00   0.50    1.74    --  112.45-109.00-176.00   82
 11  ω     65.00 106.00   0.50    1.74    --  112.45 -94.00 -90.00   82
 12  ω     49.00 105.00   0.50    1.74    --  112.45 -94.00   0.00  112
 13  ω     32.00 115.00   0.50    1.74    --  112.45-111.00 150.00  166
 14  ω     28.00 105.00   0.50    1.74    --  112.45 -94.00  60.00  154
 15  ω     31.00 108.00   0.50    1.74    --  112.45 -94.00 -60.00  154
 16  ω     34.00  59.00   0.50    1.74    --  112.45 -94.00 -90.00   50
 17  ω     33.00  95.00   0.50    1.74    --  112.45 -94.00-120.00  124
 18  ω     14.00  40.00   0.50    1.74    --   37.97  57.00 -90.00   52
 19  ω      6.00  37.00   0.50    1.74    --   37.97  94.00 -98.34   62
 20  ω      8.00 111.00   0.50    1.74    --   37.97  57.00-150.00  206
 21  ω     12.00 111.00   0.50    1.74    --   37.97  77.00   0.00  198
 22  ω     42.00  68.00   0.50    1.74    --   37.97  57.00 150.00   52
 23  ω     83.00 115.00   0.50    1.74    --   37.97  57.00 150.00   64
 24  ω      8.00  83.00   0.50    1.74    --   37.97  57.00 120.00  150
 25  ω     -5.00  41.00   0.50    1.74    --   37.97  90.00 177.01   92
 26  ω    -65.00  38.00   0.50    1.74    --  -37.97  57.00  90.00  206
 27  ω    -54.00 -29.00   0.50    0.43    --    0.00 109.00 -80.00   50
 28  ω    -48.00 -10.00   0.50    1.74    --  -37.97 109.00 -80.00   76
 29  ω    -62.00  39.00   0.50    1.74    --  -37.97  57.00 -30.00  202
 30  ω    -60.00  -2.00   0.50    1.74    --  -37.97 -77.00  60.00  116
 31  ω    -52.00  -1.00   0.50    1.74    --  -37.97 -77.00 -60.00  102
 32  ω    -84.00 -58.00   0.50    1.74    --  -98.50 -83.00 -19.14   52
 33  ω    -90.00 -60.00   0.50    1.74    --  -98.50 -77.00 -90.00   60
 34  ω    -85.00 -58.00   0.50    1.74    --  -98.50 -83.00-128.82   54
 35  ω    -87.00 -60.00   0.50    1.74    --  -98.50 -77.00-150.00   54
 36  ω    -88.00 -60.00   0.50    1.74    --  -98.50 -77.00-120.00   56
 37  ω    -93.00 -60.00   0.50    1.74    --  -98.50 -77.00-180.00   66
 38  ω   -113.00 -88.00   0.50    1.74    --  -37.97 -77.00 -60.00   50
 39  ω   -143.00-115.00   0.50    1.74    --  -98.50-109.00-176.00   56
 40  ω   -139.00-112.00   0.50    1.74    --  -98.50 -77.00-180.00   54
 41  ω   -130.00 -60.00   0.50    1.74    --  -98.50 -77.00 -98.40  140
 42  ω   -104.00 -58.00   0.50    1.74    --  -98.50 -83.00 -39.38   92
 43  ω    -98.00 -63.00   0.50    1.74    --  -98.50 -70.00  35.43   70
 44  ω    -83.00 -58.00   0.50    1.74    --  -98.50 -83.00  85.56   50
 45  ω    -83.00 -58.00   0.50    1.74    --  -98.50 -81.00 113.98   50
 46  ω    -85.00 -60.00   0.50    1.74    --  -98.50 -77.00  60.00   50
 47  ω    -88.00 -61.00   0.50    1.74    --  -98.50 -74.00 135.65   54
 48  ω    -84.00 -58.00   0.50    1.74    --  -98.50 -82.00 167.07   52
 49  ω    -95.00 -60.00   0.50    1.74    --  -98.50 -77.00  90.00   70
 50  ω   -109.00 -60.00   0.50    1.74    --  -98.50 -77.00  30.00   98
 51  ω   -115.00 -60.00   0.50    1.74    --  -98.50 -77.00   5.04  110
 52  ω   -116.00 -79.00   0.50    1.74    --  -37.97 -77.00  60.00   74
 53  ω   -129.00 -59.00   0.50    1.74    --  -98.50 -79.00 -75.98  140
 54  ω   -134.00 -61.00   0.50    1.74    --  -98.50 -74.00 -16.41  146
 55  ω   -155.00-129.00   0.50    1.74    --  -98.50 -82.00 167.07   52
 56  ω   -123.00 -60.00   0.50    1.74    --  -98.50 -78.00 173.17  126
 57  ω   -150.00 -62.00   0.50    1.74    --  -98.50 -72.00 144.15  176
 58  ω   -157.00-131.00   0.50    1.74    --  -98.50 -77.00  90.00   52
 59  ω   -161.00 -63.00   0.50    1.74    --  -98.50 -70.00 116.58  196
 60  ω   -151.00 -63.00   0.50    1.74    --  -98.50 -71.00  64.29  176
 61  ω   -171.00-126.00   0.50    1.74    --  -98.50 -83.00 -39.38   90
 62  ω   -170.00-118.00   0.50    1.74    --  -98.50 -70.00  35.43  104
 63  ω   -158.00-133.00   0.50    1.74    --  -98.50 -81.00 113.98   50
 64  ω   -177.00-151.00   0.50    1.74    --  -98.50 -78.00 173.17   52
 65  ω   -174.00-107.00   0.50    1.74    --  -98.50 -83.00  85.56  134
 66  ω   -162.00-132.00   0.50    1.74    --  -98.50 -77.00   5.04   60
 67  ω   -167.00-102.00   0.50    1.74    --  -98.50 -83.00 -19.14  130
 68  ω   -171.00 -62.00   0.50    1.74    --  -98.50 -73.00  12.64  218
 69  ω   -176.00-113.00   0.50    1.74    --  -98.50 -83.00-128.82  126
 70  ω   -176.00 -60.00   0.50    1.74    --  -98.50 -78.00 -64.86  232
 71  ω   -167.00 -58.00   0.50    1.74    --  -98.50 -82.00 106.04  218
 72  ω   -176.00-105.00   0.50    1.74    --  -98.50 -77.00  60.00  142
 73  ω   -163.00-104.00   0.50    1.74    --  -98.50 -74.00 135.65  118
 74  ω   -175.00-114.00   0.50    1.74    --  -98.50 -77.00  30.00  122
 75  ω   -174.00-147.00   0.50    1.74    --  -98.50 -77.00 -98.40   54
 76  ω   -177.00-106.00   0.50    1.74    --  -98.50 -77.00-150.00  142
 77  ω   -127.00 -61.00   0.50    1.74    --  -98.50 -75.00 -37.94  132
 78  ω   -163.00-103.00   0.50    1.74    --  -98.50 -77.00-120.00  120
 79  ω   -172.00 -62.00   0.50    1.74    --  -98.50 -73.00-164.63  220
 80  ω    -74.00 -49.00   0.50    1.74    --  -98.50 109.00 -80.00   50
;
_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      0.0933141000
_diffrn_orient_matrix_UB_12      0.0797287000
_diffrn_orient_matrix_UB_13      0.1182367000
_diffrn_orient_matrix_UB_21      0.0286178000
_diffrn_orient_matrix_UB_22      0.1001170000
_diffrn_orient_matrix_UB_23      -0.0653446000
_diffrn_orient_matrix_UB_31      -0.1131384000
_diffrn_orient_matrix_UB_32      0.0291342000
_diffrn_orient_matrix_UB_33      0.0025373000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33367
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.354
_diffrn_reflns_theta_min         3.766
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74626
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0449P)²+1.5536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5788
_reflns_number_total             6283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05578j2.cif
_cod_data_source_block           exp_4148-liuli-1
_cod_depositor_comments
'Adding full bibliography for 7061196--7061202.cif.'
_cod_original_cell_volume        1644.87(6)
_cod_database_code               7061201
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O P Br Cu'
_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   0.965
_shelx_estimated_absorpt_t_min   0.901
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C28(H28), C8(H8), C32(H32), C17(H17), C36(H36), C42(H42), C11(H11),
 C27(H27), C25(H25), C15(H15), C34(H34), C21(H21), C33(H33), C41(H41), C14(H14),
  C19(H19), C26(H26), C38(H38), C13(H13), C35(H35), C20(H20), C12(H12),
 C18(H18), C40(H40), C39(H39)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C44(H44A,H44B,H44C)
;
_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 1.364
_oxdiff_exptl_absorpt_empirical_full_min 0.766
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 0.35465(2) 0.20050(2) 0.35684(2) 0.03039(8) Uani 1 1 d . . . . .
Cu2 Cu 0.23896(3) 0.25651(3) 0.45268(3) 0.02925(10) Uani 1 1 d . . . . .
P9 P 0.27018(5) 0.21373(5) 0.63269(5) 0.02567(13) Uani 1 1 d . . . . .
P30 P 0.07793(6) 0.30297(5) 0.31346(5) 0.02740(13) Uani 1 1 d . . . . .
O45 O 0.63530(17) 0.41982(15) 1.05170(14) 0.0374(4) Uani 1 1 d . . . . .
O43 O 0.71406(18) 0.60801(15) 0.97912(15) 0.0396(4) Uani 1 1 d . . . . .
C23 C 0.3336(2) 0.47029(18) 0.4810(2) 0.0266(5) Uani 1 1 d . . . . .
C4 C 0.4446(2) 0.43792(19) 0.69943(19) 0.0256(4) Uani 1 1 d . . . . .
C29 C 0.2782(2) 0.50835(19) 0.3714(2) 0.0270(5) Uani 1 1 d . . . . .
C5 C 0.5495(2) 0.53190(19) 0.7795(2) 0.0282(5) Uani 1 1 d . . . . .
H5 H 0.5768 0.6000 0.7537 0.034 Uiso 1 1 calc R . . . .
C28 C 0.3430(2) 0.6182(2) 0.3580(2) 0.0294(5) Uani 1 1 d . . . . .
H28 H 0.4206 0.6647 0.4193 0.035 Uiso 1 1 calc R . . . .
C10 C 0.3295(2) 0.09788(19) 0.6810(2) 0.0301(5) Uani 1 1 d . . . . .
C3 C 0.4028(2) 0.33578(19) 0.7384(2) 0.0264(4) Uani 1 1 d . . . . .
C16 C 0.1408(2) 0.19415(19) 0.6776(2) 0.0285(5) Uani 1 1 d . . . . .
C8 C 0.4652(2) 0.32911(19) 0.8569(2) 0.0284(5) Uani 1 1 d . . . . .
H8 H 0.4367 0.2617 0.8833 0.034 Uiso 1 1 calc R . . . .
C31 C -0.0333(2) 0.33354(19) 0.36070(19) 0.0280(5) Uani 1 1 d . . . . .
C7 C 0.5683(2) 0.4204(2) 0.9355(2) 0.0305(5) Uani 1 1 d . . . . .
C6 C 0.6114(2) 0.5234(2) 0.8955(2) 0.0305(5) Uani 1 1 d . . . . .
C22 C 0.3829(2) 0.44960(18) 0.5786(2) 0.0265(5) Uani 1 1 d . . . . .
C32 C -0.0913(2) 0.2492(2) 0.4119(2) 0.0319(5) Uani 1 1 d . . . . .
H32 H -0.0672 0.1856 0.4250 0.038 Uiso 1 1 calc R . . . .
C24 C 0.1593(2) 0.4388(2) 0.2802(2) 0.0296(5) Uani 1 1 d . . . . .
C37 C -0.0348(2) 0.2113(2) 0.1714(2) 0.0307(5) Uani 1 1 d . . . . .
C17 C 0.1374(2) 0.2831(2) 0.7398(2) 0.0310(5) Uani 1 1 d . . . . .
H17 H 0.2069 0.3521 0.7672 0.037 Uiso 1 1 calc R . . . .
C36 C -0.0658(2) 0.4303(2) 0.3461(2) 0.0337(5) Uani 1 1 d . . . . .
H36 H -0.0262 0.4877 0.3140 0.040 Uiso 1 1 calc R . . . .
C42 C -0.1446(2) 0.2313(2) 0.0937(2) 0.0338(5) Uani 1 1 d . . . . .
H42 H -0.1610 0.2946 0.1124 0.041 Uiso 1 1 calc R . . . .
C11 C 0.4035(2) 0.0729(2) 0.6308(2) 0.0340(5) Uani 1 1 d . . . . .
H11 H 0.4119 0.1084 0.5693 0.041 Uiso 1 1 calc R . . . .
C27 C 0.2916(2) 0.6571(2) 0.2538(2) 0.0334(5) Uani 1 1 d . . . . .
H27 H 0.3340 0.7302 0.2453 0.040 Uiso 1 1 calc R . . . .
C25 C 0.1106(2) 0.4796(2) 0.1751(2) 0.0374(6) Uani 1 1 d . . . . .
H25 H 0.0328 0.4341 0.1133 0.045 Uiso 1 1 calc R . . . .
C15 C 0.3167(2) 0.0432(2) 0.7726(2) 0.0339(5) Uani 1 1 d . . . . .
H15 H 0.2669 0.0585 0.8061 0.041 Uiso 1 1 calc R . . . .
C34 C -0.2186(2) 0.3553(2) 0.4257(2) 0.0346(5) Uani 1 1 d . . . . .
H34 H -0.2827 0.3617 0.4449 0.041 Uiso 1 1 calc R . . . .
C21 C 0.0359(2) 0.0898(2) 0.6393(2) 0.0349(5) Uani 1 1 d . . . . .
H21 H 0.0375 0.0287 0.5986 0.042 Uiso 1 1 calc R . . . .
C33 C -0.1845(2) 0.2601(2) 0.4433(2) 0.0341(5) Uani 1 1 d . . . . .
H33 H -0.2239 0.2032 0.4762 0.041 Uiso 1 1 calc R . . . .
C41 C -0.2295(3) 0.1572(2) -0.0114(2) 0.0392(6) Uani 1 1 d . . . . .
H41 H -0.3014 0.1721 -0.0637 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3785(3) -0.0345(2) 0.8138(2) 0.0404(6) Uani 1 1 d . . . . .
H14 H 0.3705 -0.0703 0.8753 0.049 Uiso 1 1 calc R . . . .
C19 C -0.0730(3) 0.1675(2) 0.7226(2) 0.0417(6) Uani 1 1 d . . . . .
H19 H -0.1444 0.1590 0.7369 0.050 Uiso 1 1 calc R . . . .
C26 C 0.1766(3) 0.5872(2) 0.1619(2) 0.0393(6) Uani 1 1 d . . . . .
H26 H 0.1438 0.6127 0.0910 0.047 Uiso 1 1 calc R . . . .
C38 C -0.0138(3) 0.1147(2) 0.1438(2) 0.0386(6) Uani 1 1 d . . . . .
H38 H 0.0590 0.1003 0.1949 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4516(3) -0.0585(2) 0.7638(3) 0.0421(6) Uani 1 1 d . . . . .
H13 H 0.4923 -0.1106 0.7914 0.051 Uiso 1 1 calc R . . . .
C46 C 0.5882(3) 0.3176(2) 1.0931(2) 0.0381(6) Uani 1 1 d . . . . .
H46A H 0.5939 0.2552 1.0539 0.057 Uiso 1 1 calc GR . . . .
H46B H 0.4994 0.3024 1.0770 0.057 Uiso 1 1 calc GR . . . .
H46C H 0.6397 0.3266 1.1761 0.057 Uiso 1 1 calc GR . . . .
C35 C -0.1579(3) 0.4412(2) 0.3796(2) 0.0377(6) Uani 1 1 d . . . . .
H35 H -0.1787 0.5066 0.3709 0.045 Uiso 1 1 calc R . . . .
C20 C -0.0696(2) 0.0774(2) 0.6618(2) 0.0412(6) Uani 1 1 d . . . . .
H20 H -0.1386 0.0081 0.6359 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4644(3) -0.0048(2) 0.6722(3) 0.0401(6) Uani 1 1 d . . . . .
H12 H 0.5137 -0.0209 0.6387 0.048 Uiso 1 1 calc R . . . .
C18 C 0.0301(3) 0.2703(2) 0.7620(2) 0.0382(6) Uani 1 1 d . . . . .
H18 H 0.0283 0.3308 0.8032 0.046 Uiso 1 1 calc R . . . .
C40 C -0.2074(3) 0.0613(2) -0.0382(3) 0.0464(7) Uani 1 1 d . . . . .
H40 H -0.2640 0.0119 -0.1088 0.056 Uiso 1 1 calc R . . . .
C39 C -0.1012(3) 0.0393(2) 0.0400(3) 0.0476(7) Uani 1 1 d . . . . .
H39 H -0.0880 -0.0265 0.0233 0.057 Uiso 1 1 calc R . . . .
C44 C 0.7669(3) 0.7109(2) 0.9404(2) 0.0431(6) Uani 1 1 d . . . . .
H44A H 0.7906 0.6930 0.8808 0.065 Uiso 1 1 calc GR . . . .
H44B H 0.8422 0.7623 1.0056 0.065 Uiso 1 1 calc GR . . . .
H44C H 0.7030 0.7460 0.9089 0.065 Uiso 1 1 calc GR . . . .
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'
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
Br1 Cu2 C23 101.86(5) . . ?
Br1 Cu2 C22 108.01(5) . . ?
P9 Cu2 Br1 118.91(2) . . ?
P9 Cu2 P30 131.54(3) . . ?
P9 Cu2 C23 105.56(6) . . ?
P9 Cu2 C22 79.22(5) . . ?
P30 Cu2 Br1 107.41(2) . . ?
P30 Cu2 C23 76.45(5) . . ?
P30 Cu2 C22 100.24(6) . . ?
C23 Cu2 C22 27.71(7) . . ?
C10 P9 Cu2 119.37(8) . . ?
C3 P9 Cu2 106.71(7) . . ?
C3 P9 C10 101.27(11) . . ?
C3 P9 C16 102.99(11) . . ?
C16 P9 Cu2 119.01(8) . . ?
C16 P9 C10 104.86(11) . . ?
C31 P30 Cu2 115.60(8) . . ?
C31 P30 C24 103.90(11) . . ?
C31 P30 C37 101.43(11) . . ?
C24 P30 Cu2 105.58(8) . . ?
C24 P30 C37 105.84(10) . . ?
C37 P30 Cu2 122.75(9) . . ?
C7 O45 C46 115.83(19) . . ?
C6 O43 C44 116.74(19) . . ?
C29 C23 Cu2 109.68(15) . . ?
C22 C23 Cu2 76.67(15) . . ?
C22 C23 C29 173.1(2) . . ?
C5 C4 C22 118.8(2) . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 C22 121.3(2) . . ?
C28 C29 C23 118.8(2) . . ?
C28 C29 C24 120.3(2) . . ?
C24 C29 C23 120.9(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C11 C10 P9 116.92(17) . . ?
C15 C10 P9 123.4(2) . . ?
C15 C10 C11 119.3(2) . . ?
C4 C3 P9 119.22(17) . . ?
C8 C3 P9 121.65(16) . . ?
C8 C3 C4 119.1(2) . . ?
C17 C16 P9 121.35(17) . . ?
C17 C16 C21 118.7(2) . . ?
C21 C16 P9 119.65(19) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 C3 121.3(2) . . ?
C7 C8 H8 119.3 . . ?
C32 C31 P30 115.55(18) . . ?
C36 C31 P30 125.02(18) . . ?
C36 C31 C32 119.4(2) . . ?
O45 C7 C8 124.7(2) . . ?
O45 C7 C6 115.8(2) . . ?
C8 C7 C6 119.5(2) . . ?
O43 C6 C5 125.0(2) . . ?
O43 C6 C7 115.1(2) . . ?
C5 C6 C7 119.9(2) . . ?
C23 C22 Cu2 75.62(15) . . ?
C23 C22 C4 173.6(2) . . ?
C4 C22 Cu2 110.38(14) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.8 . . ?
C29 C24 P30 115.90(17) . . ?
C25 C24 P30 125.57(18) . . ?
C25 C24 C29 118.5(2) . . ?
C42 C37 P30 122.49(19) . . ?
C38 C37 P30 118.4(2) . . ?
C38 C37 C42 119.0(2) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C31 C36 H36 120.1 . . ?
C31 C36 C35 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(2) . . ?
C35 C34 H34 119.9 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(3) . . ?
C20 C21 H21 119.8 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
O45 C46 H46A 109.5 . . ?
O45 C46 H46B 109.5 . . ?
O45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C41 C40 H40 120.2 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
O43 C44 H44A 109.5 . . ?
O43 C44 H44B 109.5 . . ?
O43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Br1 Cu2 2.4418(4) . ?
Cu2 P9 2.2584(6) . ?
Cu2 P30 2.2762(7) . ?
Cu2 C23 2.515(2) . ?
Cu2 C22 2.526(2) . ?
P9 C10 1.828(2) . ?
P9 C3 1.824(2) . ?
P9 C16 1.827(2) . ?
P30 C31 1.822(2) . ?
P30 C24 1.829(2) . ?
P30 C37 1.832(2) . ?
O45 C7 1.361(3) . ?
O45 C46 1.430(3) . ?
O43 C6 1.357(3) . ?
O43 C44 1.437(3) . ?
C23 C29 1.437(3) . ?
C23 C22 1.207(3) . ?
C4 C5 1.410(3) . ?
C4 C3 1.398(3) . ?
C4 C22 1.436(3) . ?
C29 C28 1.404(3) . ?
C29 C24 1.404(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.381(3) . ?
C10 C11 1.398(4) . ?
C10 C15 1.396(3) . ?
C3 C8 1.395(3) . ?
C16 C17 1.383(3) . ?
C16 C21 1.406(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.378(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.385(3) . ?
C7 C6 1.416(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(4) . ?
C24 C25 1.398(3) . ?
C37 C42 1.394(4) . ?
C37 C38 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.402(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.390(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.389(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.394(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.379(4) . ?
C34 C35 1.382(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(4) . ?
C33 H33 0.9300 . ?
C41 H41 0.9300 . ?
C41 C40 1.384(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C19 C18 1.383(4) . ?
C26 H26 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(4) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C12 H12 0.9300 . ?
C18 H18 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.378(5) . ?
C39 H39 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
