#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:51:22 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706704.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_7706704
loop_
_publ_author_name
'Xu, Han'
'Han, Ying-Zi'
'OuYang, Jie'
'Chen, Zuo-Chang'
'Chen, Hui-Jun'
'Nie, Hong-Hong'
'Tang, Zichao'
'Yang, Shi-Yao'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
'Teo, Boon K.'
_publ_section_title
;
 Dissection of bicapped octahedral copper hydride cluster to form two
 chiral tetrahedral copper hydride cluster series exhibiting auto
 deracemization and photoluminescence.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4028
_journal_page_last               4035
_journal_paper_doi               10.1039/d1dt00031d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C51 H43 Br3 Cu4 N3 P3, 2(C1 H2 Cl2)'
_chemical_formula_sum            'C53 H47 Br3 Cl4 Cu4 N3 P3'
_chemical_formula_weight         1454.53
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-01-24
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.05.22 svn.r3605 for OlexSys, GUI svn.r5790)
;
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.7989(2)
_cell_length_b                   14.7989(2)
_cell_length_c                   22.1361(3)
_cell_measurement_reflns_used    8509
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2130
_cell_measurement_theta_min      3.9800
_cell_volume                     4198.47(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00 -74.00   0.50    0.80    --  -88.50 -29.00  54.00  110
  2  ω   -164.00 -85.00   0.50    0.80    --  -88.50 -14.00 109.00  158
  3  ω     94.00 133.00   0.50    0.80    --  107.94 -82.00-140.00   78
  4  ω     95.00 173.00   0.50    0.80    --  107.94  29.00-144.00  156
  5  ω     64.00  91.00   0.50    0.80    --  107.94 -82.00-140.00   54
  6  ω   -120.00 -80.00   0.50    0.20    --  -46.87-125.00 -60.00   80
  7  ω   -117.00 -80.00   0.50    0.20    --  -46.87 -77.00-120.00   74
  8  ω   -105.00 -80.00   0.50    0.20    --  -46.87-125.00 150.00   50
  9  ω   -121.00 -46.00   0.50    0.20    --  -46.87 -37.00 -30.00  150
 10  ω    -99.00 -70.00   0.50    0.20    --  -46.87-125.00   0.00   58
 11  ω    -76.00 -39.00   0.50    0.20    --  -46.87 -77.00-120.00   74
 12  ω     25.00  79.00   0.50    0.20    --   46.87-112.00 -29.00  108
 13  ω   -114.00 -78.00   0.50    0.80    --  -88.50 -61.00 -90.00   72
 14  ω    -78.00 -29.00   0.50    0.80    --  -88.50 112.00  63.00   98
 15  ω    152.00 178.00   0.50    0.80    --  107.94  45.00 -30.00   52
 16  ω    100.00 177.00   0.50    0.80    --  107.94  45.00-120.00  154
 17  ω     98.00 146.00   0.50    0.80    --  107.94  45.00 -30.00   96
 18  ω     76.00 109.00   0.50    0.80    --  107.94 -61.00  60.00   66
 19  ω     40.00  75.00   0.50    0.80    --  107.94 -94.00-150.00   70
 20  ω     37.00 117.00   0.50    0.80    --  107.94-125.00 -60.00  160
 21  ω     57.00 125.00   0.50    0.80    --  107.94 -61.00 -30.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            10086
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.678
_diffrn_reflns_theta_min         3.986
_exptl_absorpt_coefficient_mu    7.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 1701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.032(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0283
_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)+23.0689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.935
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                3627
_reflns_number_total             3703
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00031d3.cif
_cod_data_source_block           3b-lamuda-ch2cl2
_cod_depositor_comments
'Adding full bibliography for 7706697--7706707.cif.'
_cod_original_cell_volume        4198.46(13)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               7706704
_shelx_shelxl_version_number     2018/3
_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   0.331
_shelx_estimated_absorpt_t_min   0.331
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Cl1(0.66667) H18A(0.33333) H18B(0.33333) Cl2(0.33333) Cl3(0.33333)
 C19(0.33333) H19A(0.33333) H19B(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), 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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.45024(5) 0.60772(5) 0.66196(3) 0.04327(18) Uani 1 1 d . . . . .
Cu1 Cu 0.333333 0.666667 0.48478(5) 0.0203(2) Uani 1 3 d S T P . .
H H 0.333333 0.666667 0.570(5) 0.03(3) Uani 1 3 d S T P . .
Cu2 Cu 0.29454(6) 0.55062(6) 0.59690(3) 0.02592(17) Uani 1 1 d . . . . .
P1 P 0.25961(10) 0.42401(10) 0.53341(5) 0.0222(2) Uani 1 1 d . . . . .
N1 N 0.3752(3) 0.5622(3) 0.44666(17) 0.0213(8) Uani 1 1 d . . . . .
C1 C 0.4405(4) 0.5966(4) 0.3985(2) 0.0236(10) Uani 1 1 d . . . . .
H1 H 0.459000 0.662988 0.382178 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4813(4) 0.5412(4) 0.3720(2) 0.0274(10) Uani 1 1 d . . . . .
H2 H 0.527552 0.569466 0.338617 0.033 Uiso 1 1 calc R U . . .
C3 C 0.4546(4) 0.4441(4) 0.3942(2) 0.0283(11) Uani 1 1 d . . . . .
H3 H 0.481657 0.404025 0.376613 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3869(4) 0.4063(4) 0.4432(2) 0.0274(10) Uani 1 1 d . . . . .
H4 H 0.366903 0.339587 0.459569 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3486(4) 0.4670(4) 0.4680(2) 0.0223(9) Uani 1 1 d . . . . .
C6 C 0.2684(4) 0.3132(4) 0.5630(2) 0.0295(11) Uani 1 1 d . . . . .
C7 C 0.3594(5) 0.3358(5) 0.5943(3) 0.0371(13) Uani 1 1 d . . . . .
H7 H 0.415131 0.405719 0.597444 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3678(6) 0.2551(6) 0.6208(3) 0.0456(16) Uani 1 1 d . . . . .
H8 H 0.430158 0.270048 0.641377 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2862(7) 0.1534(6) 0.6176(3) 0.053(2) Uani 1 1 d . . . . .
H9 H 0.292160 0.098900 0.636314 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1962(7) 0.1313(5) 0.5870(3) 0.055(2) Uani 1 1 d . . . . .
H10 H 0.140315 0.061311 0.584561 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1868(5) 0.2108(4) 0.5598(3) 0.0370(13) Uani 1 1 d . . . . .
H11 H 0.124550 0.195101 0.538916 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1316(4) 0.3638(4) 0.4982(2) 0.0283(11) Uani 1 1 d . . . . .
C13 C 0.1089(5) 0.3114(5) 0.4430(3) 0.0462(15) Uani 1 1 d . . . . .
H13 H 0.162484 0.308445 0.421041 0.055 Uiso 1 1 calc R U . . .
C14 C 0.0086(6) 0.2639(6) 0.4203(3) 0.0569(19) Uani 1 1 d . . . . .
H14 H -0.006711 0.228265 0.382740 0.068 Uiso 1 1 calc R U . . .
C15 C -0.0694(5) 0.2681(6) 0.4521(4) 0.055(2) Uani 1 1 d . . . . .
H15 H -0.138729 0.233462 0.436868 0.066 Uiso 1 1 calc R U . . .
C16 C -0.0474(5) 0.3220(6) 0.5056(3) 0.0497(18) Uani 1 1 d . . . . .
H16 H -0.101084 0.325894 0.526952 0.060 Uiso 1 1 calc R U . . .
C17 C 0.0524(5) 0.3703(5) 0.5281(3) 0.0378(14) Uani 1 1 d . . . . .
H17 H 0.067609 0.408883 0.564621 0.045 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5600(2) 0.3343(2) 0.50463(13) 0.0565(7) Uani 0.6667 1 d . . P . .
C18 C 0.666667 0.333333 0.4619(6) 0.085(5) Uani 1 3 d S T P . .
H18A H 0.666071 0.266395 0.465824 0.102 Uiso 0.3333 1 calc R U P . .
H18B H 0.666822 0.350782 0.418737 0.102 Uiso 0.3333 1 calc R U P . .
Cl2 Cl -0.0122(6) -0.0469(5) 0.4588(3) 0.0674(15) Uani 0.3333 1 d . . P A -1
Cl3 Cl 0.0474(7) 0.0250(8) 0.3373(3) 0.093(3) Uani 0.3333 1 d . . P A -1
C19 C 0.074(3) 0.058(2) 0.4135(12) 0.074(8) Uani 0.3333 1 d . . P A -1
H19A H 0.146696 0.075687 0.422614 0.089 Uiso 0.3333 1 calc R U P A -1
H19B H 0.067084 0.119452 0.422431 0.089 Uiso 0.3333 1 calc R U P A -1
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cu2 Br1 Cu2 63.81(4) . 2_665 ?
Cu2 Cu1 H 31.388(19) . . ?
Cu2 Cu1 H 31.39(2) 2_665 . ?
Cu2 Cu1 H 31.388(19) 3_565 . ?
Cu2 Cu1 Cu2 53.62(3) 3_565 . ?
Cu2 Cu1 Cu2 53.62(3) 2_665 . ?
Cu2 Cu1 Cu2 53.62(3) 3_565 2_665 ?
N1 Cu1 H 113.60(11) 3_565 . ?
N1 Cu1 H 113.60(11) . . ?
N1 Cu1 H 113.60(11) 2_665 . ?
N1 Cu1 Cu2 140.84(11) . 3_565 ?
N1 Cu1 Cu2 107.32(11) 2_665 3_565 ?
N1 Cu1 Cu2 107.32(11) . 2_665 ?
N1 Cu1 Cu2 87.26(11) . . ?
N1 Cu1 Cu2 87.26(11) 3_565 3_565 ?
N1 Cu1 Cu2 87.26(11) 2_665 2_665 ?
N1 Cu1 Cu2 140.84(11) 3_565 2_665 ?
N1 Cu1 Cu2 140.84(11) 2_665 . ?
N1 Cu1 Cu2 107.32(11) 3_565 . ?
N1 Cu1 N1 105.05(12) 3_565 . ?
N1 Cu1 N1 105.04(12) 3_565 2_665 ?
N1 Cu1 N1 105.04(12) 2_665 . ?
Br1 Cu2 Br1 106.41(4) . 3_565 ?
Br1 Cu2 Cu1 114.70(3) 3_565 . ?
Br1 Cu2 Cu1 114.77(3) . . ?
Br1 Cu2 H 94(2) 3_565 . ?
Br1 Cu2 H 94(2) . . ?
Br1 Cu2 Cu2 105.83(3) . 3_565 ?
Br1 Cu2 Cu2 58.05(3) 3_565 3_565 ?
Br1 Cu2 Cu2 58.14(3) . 2_665 ?
Br1 Cu2 Cu2 105.76(3) 3_565 2_665 ?
Cu1 Cu2 H 37(4) . . ?
Cu2 Cu2 Cu1 63.189(15) 3_565 . ?
Cu2 Cu2 Cu1 63.189(15) 2_665 . ?
Cu2 Cu2 H 36.3(19) 2_665 . ?
Cu2 Cu2 H 36.3(19) 3_565 . ?
Cu2 Cu2 Cu2 60.0 3_565 2_665 ?
P1 Cu2 Br1 116.51(5) . . ?
P1 Cu2 Br1 121.72(5) . 3_565 ?
P1 Cu2 Cu1 81.36(4) . . ?
P1 Cu2 H 118(4) . . ?
P1 Cu2 Cu2 129.62(5) . 2_665 ?
P1 Cu2 Cu2 133.38(4) . 3_565 ?
C5 P1 Cu2 112.78(17) . . ?
C6 P1 Cu2 116.48(19) . . ?
C6 P1 C5 103.4(2) . . ?
C12 P1 Cu2 115.94(19) . . ?
C12 P1 C5 102.8(2) . . ?
C12 P1 C6 103.7(3) . . ?
C1 N1 Cu1 117.1(3) . . ?
C5 N1 Cu1 126.1(3) . . ?
C5 N1 C1 116.7(4) . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(5) . . ?
C2 C1 H1 118.1 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(5) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 P1 114.9(3) . . ?
N1 C5 C4 122.5(5) . . ?
C4 C5 P1 122.6(4) . . ?
C7 C6 P1 117.0(4) . . ?
C11 C6 P1 123.2(5) . . ?
C11 C6 C7 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(6) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(7) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.3(7) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 120.1(7) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 P1 123.4(4) . . ?
C17 C12 P1 118.1(4) . . ?
C17 C12 C13 118.5(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(6) . . ?
C16 C17 H17 119.4 . . ?
C18 Cl1 H18A 24.31(10) . 3_665 ?
Cl1 C18 Cl1 96.1(5) 3_665 . ?
Cl1 C18 H18A 112.53(16) 3_665 3_665 ?
Cl1 C18 H18A 112.53(16) . 2_655 ?
Cl1 C18 H18A 112.5 3_665 . ?
Cl1 C18 H18A 25.8(4) . 3_665 ?
Cl1 C18 H18A 112.5 . . ?
Cl1 C18 H18A 25.8(4) 3_665 2_655 ?
Cl1 C18 H18B 112.5 . . ?
Cl1 C18 H18B 112.5 3_665 . ?
Cl1 C18 H18B 112.5(4) 3_665 3_665 ?
Cl1 C18 H18B 135.9(4) . 3_665 ?
Cl1 C18 H18B 135.9(4) 3_665 2_655 ?
Cl1 C18 H18B 112.5(4) . 2_655 ?
H18A C18 H18A 119.2 2_655 3_665 ?
H18A C18 H18A 119.2 . 3_665 ?
H18A C18 H18A 119.2 . 2_655 ?
H18A C18 H18B 87.4 . 2_655 ?
H18A C18 H18B 110.1 3_665 3_665 ?
H18A C18 H18B 110.1 2_655 2_655 ?
H18A C18 H18B 87.4 2_655 3_665 ?
H18A C18 H18B 87.4 3_665 2_655 ?
H18A C18 H18B 110.1 . . ?
H18A C18 H18B 87.4 . 3_665 ?
H18B C18 H18A 87.4 . 2_655 ?
H18B C18 H18A 87.4 . 3_665 ?
H18B C18 H18B 26.0 . 2_655 ?
H18B C18 H18B 26.0 . 3_665 ?
H18B C18 H18B 26.0 2_655 3_665 ?
Cl2 C19 Cl3 110.2(17) . . ?
Cl2 C19 H19A 109.6 . . ?
Cl2 C19 H19B 109.6 . . ?
Cl3 C19 H19A 109.6 . . ?
Cl3 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
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 Cu2 2.4801(10) . ?
Br1 Cu2 2.4823(9) 2_665 ?
Cu1 H 1.88(11) . ?
Cu1 Cu2 2.9073(12) 2_665 ?
Cu1 Cu2 2.9073(12) 3_565 ?
Cu1 Cu2 2.9073(12) . ?
Cu1 N1 2.108(4) 2_665 ?
Cu1 N1 2.108(4) . ?
Cu1 N1 2.108(4) 3_565 ?
Cu2 H 1.63(4) . ?
Cu2 Cu2 2.6227(13) 2_665 ?
Cu2 Cu2 2.6227(12) 3_565 ?
Cu2 P1 2.1874(14) . ?
P1 C5 1.844(5) . ?
P1 C6 1.830(6) . ?
P1 C12 1.817(5) . ?
N1 C1 1.355(6) . ?
N1 C5 1.345(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(7) . ?
C6 C7 1.400(8) . ?
C6 C11 1.389(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(9) . ?
C12 C17 1.391(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(9) . ?
C17 H17 0.9500 . ?
Cl1 C18 1.846(7) . ?
Cl1 H18A 1.047(11) 3_665 ?
C18 H18A 0.9900 3_665 ?
C18 H18A 0.9900 2_655 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9901 2_655 ?
C18 H18B 0.9901 3_665 ?
C18 H18B 0.9900 . ?
Cl2 C19 1.75(3) . ?
Cl3 C19 1.75(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 C2 174.5(4) . . . . ?
Cu1 N1 C5 P1 4.6(5) . . . . ?
Cu1 N1 C5 C4 -174.3(4) . . . . ?
Cu2 P1 C5 N1 -38.4(4) . . . . ?
Cu2 P1 C5 C4 140.5(4) . . . . ?
Cu2 P1 C6 C7 -50.0(5) . . . . ?
Cu2 P1 C6 C11 124.8(4) . . . . ?
Cu2 P1 C12 C13 156.0(5) . . . . ?
Cu2 P1 C12 C17 -24.1(5) . . . . ?
P1 C6 C7 C8 176.2(4) . . . . ?
P1 C6 C11 C10 -175.3(5) . . . . ?
P1 C12 C13 C14 177.3(6) . . . . ?
P1 C12 C17 C16 -176.6(5) . . . . ?
N1 C1 C2 C3 0.9(8) . . . . ?
C1 N1 C5 P1 -179.9(3) . . . . ?
C1 N1 C5 C4 1.1(7) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C3 C4 C5 P1 -179.3(4) . . . . ?
C3 C4 C5 N1 -0.5(8) . . . . ?
C5 P1 C6 C7 74.3(5) . . . . ?
C5 P1 C6 C11 -110.9(5) . . . . ?
C5 P1 C12 C13 32.5(5) . . . . ?
C5 P1 C12 C17 -147.6(4) . . . . ?
C5 N1 C1 C2 -1.4(7) . . . . ?
C6 P1 C5 N1 -165.1(4) . . . . ?
C6 P1 C5 C4 13.9(5) . . . . ?
C6 P1 C12 C13 -74.9(5) . . . . ?
C6 P1 C12 C17 104.9(4) . . . . ?
C6 C7 C8 C9 -1.4(9) . . . . ?
C7 C6 C11 C10 -0.7(9) . . . . ?
C7 C8 C9 C10 1.0(10) . . . . ?
C8 C9 C10 C11 -0.4(10) . . . . ?
C9 C10 C11 C6 0.2(10) . . . . ?
C11 C6 C7 C8 1.2(8) . . . . ?
C12 P1 C5 N1 87.2(4) . . . . ?
C12 P1 C5 C4 -93.9(5) . . . . ?
C12 P1 C6 C7 -178.7(4) . . . . ?
C12 P1 C6 C11 -3.9(5) . . . . ?
C12 C13 C14 C15 0.0(11) . . . . ?
C13 C12 C17 C16 3.3(9) . . . . ?
C13 C14 C15 C16 1.9(11) . . . . ?
C14 C15 C16 C17 -1.2(11) . . . . ?
C15 C16 C17 C12 -1.4(10) . . . . ?
C17 C12 C13 C14 -2.6(9) . . . . ?
