#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:06:15 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/92/7039210.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_7039210
loop_
_publ_author_name
'Andrew, Rhiann E.'
'Storey, Caroline M.'
'Chaplin, Adrian B.'
_publ_section_title
;
 Well-defined coinage metal transfer agents for the synthesis of NHC-based
 nickel, rhodium and palladium macrocycles.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8937
_journal_page_last               8944
_journal_paper_doi               10.1039/c6dt01263a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C50 H70 Br4 Cu4 N10'
_chemical_formula_sum            'C50 H70 Br4 Cu4 N10'
_chemical_formula_weight         1384.96
_chemical_melting_point          ?
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-24 deposited with the CCDC.
2016-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                100.004(2)
_cell_angle_beta                 96.750(2)
_cell_angle_gamma                106.179(2)
_cell_formula_units_Z            1
_cell_length_a                   8.2779(2)
_cell_length_b                   10.9565(3)
_cell_length_c                   15.7732(5)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.6760
_cell_measurement_theta_min      2.9530
_cell_volume                     1332.04(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   -3.00   99.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   38.0000    0.0000 102

  2 omega   35.00  113.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  178.0000  120.0000 78

  3 omega  -10.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653   77.0000 -150.0000 112

  4 omega   35.00  113.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1653  178.0000 -180.0000 78

  5 omega -114.00  -57.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590 -178.0000   60.0000 57

  6 omega -101.00    9.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  -77.0000  -90.0000 110

  7 omega -107.00  -81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590 -178.0000  -60.0000 26

  8 omega -106.00    5.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2590  -19.0000  -90.0000 111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction: Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0588700000
_diffrn_orient_matrix_UB_12      -0.0636901000
_diffrn_orient_matrix_UB_13      -0.0117386000
_diffrn_orient_matrix_UB_21      -0.0413451000
_diffrn_orient_matrix_UB_22      0.0153421000
_diffrn_orient_matrix_UB_23      0.0354872000
_diffrn_orient_matrix_UB_31      -0.0551169000
_diffrn_orient_matrix_UB_32      0.0218034000
_diffrn_orient_matrix_UB_33      -0.0274628000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.100
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.957
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_recrystallization_method
'Crystals grown from CH2Cl2-pentane at 293 K'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0292
_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)+(0.0294P)²+0.6463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4916
_reflns_number_total             5863
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01263a2.cif
_cod_data_source_block           0156abc15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039209--7039212.cif.
;
_cod_original_cell_volume        1332.03(6)
_cod_database_code               7039210
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C22(H22A,H22B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C20(H20), C21(H21), C26(H26), C27(H27)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Br3 Br 0.30208(3) 0.35777(2) 0.50683(2) 0.02125(7) Uani 1 1 d .
Br4 Br 0.44892(3) 0.69593(3) 0.69486(2) 0.02288(8) Uani 1 1 d .
Cu1 Cu 0.55508(4) 0.33109(3) 0.67802(2) 0.01901(8) Uani 1 1 d .
Cu2 Cu 0.53358(4) 0.52262(3) 0.61406(2) 0.02471(9) Uani 1 1 d .
N10 N 0.6834(3) 0.1908(2) 0.61743(15) 0.0178(5) Uani 1 1 d .
N17 N 0.4225(3) 0.0817(2) 0.72364(15) 0.0190(5) Uani 1 1 d .
N19 N 0.2234(3) 0.1705(2) 0.71865(15) 0.0197(5) Uani 1 1 d .
N23 N 0.8510(3) 0.4484(2) 0.61133(14) 0.0174(5) Uani 1 1 d .
N25 N 0.8583(3) 0.5715(2) 0.73436(14) 0.0170(5) Uani 1 1 d .
C11 C 0.6534(3) 0.0727(2) 0.63705(18) 0.0189(6) Uani 1 1 d .
C12 C 0.6896(4) -0.0294(3) 0.58496(19) 0.0243(6) Uani 1 1 d .
H12 H 0.6642 -0.1130 0.5986 0.029 Uiso 1 1 calc R
C13 C 0.7635(4) -0.0056(3) 0.51261(19) 0.0276(7) Uani 1 1 d .
H13 H 0.7891 -0.0734 0.4757 0.033 Uiso 1 1 calc R
C14 C 0.7996(4) 0.1164(3) 0.49462(18) 0.0240(6) Uani 1 1 d .
H14 H 0.8535 0.1347 0.4464 0.029 Uiso 1 1 calc R
C15 C 0.7557(3) 0.2130(3) 0.54831(17) 0.0191(6) Uani 1 1 d .
C16 C 0.5896(3) 0.0590(3) 0.72172(18) 0.0211(6) Uani 1 1 d .
H16A H 0.5800 -0.0297 0.7309 0.025 Uiso 1 1 calc R
H16B H 0.6744 0.1218 0.7706 0.025 Uiso 1 1 calc R
C18 C 0.3922(3) 0.1953(2) 0.71389(17) 0.0179(5) Uani 1 1 d .
C20 C 0.1532(4) 0.0458(3) 0.73102(19) 0.0250(6) Uani 1 1 d .
H20 H 0.0380 0.0070 0.7364 0.030 Uiso 1 1 calc R
C21 C 0.2783(4) -0.0099(3) 0.73403(19) 0.0242(6) Uani 1 1 d .
H21 H 0.2692 -0.0954 0.7418 0.029 Uiso 1 1 calc R
C22 C 0.7898(4) 0.3480(3) 0.53090(17) 0.0218(6) Uani 1 1 d .
H22A H 0.8762 0.3616 0.4922 0.026 Uiso 1 1 calc R
H22B H 0.6833 0.3562 0.5000 0.026 Uiso 1 1 calc R
C24 C 0.7467(3) 0.4798(2) 0.66716(18) 0.0176(5) Uani 1 1 d .
C26 C 1.0239(3) 0.5962(3) 0.71955(19) 0.0214(6) Uani 1 1 d .
H26 H 1.1229 0.6567 0.7567 0.026 Uiso 1 1 calc R
C27 C 1.0191(3) 0.5180(3) 0.64214(18) 0.0209(6) Uani 1 1 d .
H27 H 1.1137 0.5126 0.6146 0.025 Uiso 1 1 calc R
C28 C 0.1263(4) 0.2614(3) 0.70923(19) 0.0233(6) Uani 1 1 d .
H28A H 0.0210 0.2166 0.6655 0.028 Uiso 1 1 calc R
H28B H 0.1952 0.3346 0.6870 0.028 Uiso 1 1 calc R
C29 C 0.0780(4) 0.3152(3) 0.79486(19) 0.0252(6) Uani 1 1 d .
H29A H 0.0370 0.2430 0.8248 0.030 Uiso 1 1 calc R
H29B H -0.0174 0.3509 0.7819 0.030 Uiso 1 1 calc R
C30 C 0.2255(4) 0.4213(3) 0.85630(19) 0.0254(6) Uani 1 1 d .
H30A H 0.3247 0.3883 0.8654 0.031 Uiso 1 1 calc R
H30B H 0.2598 0.4971 0.8288 0.031 Uiso 1 1 calc R
C31 C 0.1784(5) 0.4650(3) 0.9446(2) 0.0350(7) Uani 1 1 d .
H31A H 0.1639 0.3929 0.9760 0.042 Uiso 1 1 calc R
H31B H 0.0669 0.4817 0.9345 0.042 Uiso 1 1 calc R
C32 C 0.3089(4) 0.5870(3) 1.0032(2) 0.0350(7) Uani 1 1 d .
H32A H 0.2898 0.5918 1.0643 0.042 Uiso 1 1 calc R
H32B H 0.4253 0.5803 1.0013 0.042 Uiso 1 1 calc R
C33 C 0.2975(4) 0.7108(3) 0.9757(2) 0.0339(7) Uani 1 1 d .
H33A H 0.1834 0.7199 0.9814 0.041 Uiso 1 1 calc R
H33B H 0.3082 0.7028 0.9133 0.041 Uiso 1 1 calc R
C34 C 0.4348(4) 0.8348(3) 1.0294(2) 0.0377(8) Uani 1 1 d .
H34A H 0.4116 0.9108 1.0107 0.045 Uiso 1 1 calc R
H34B H 0.4226 0.8424 1.0916 0.045 Uiso 1 1 calc R
C35 C 0.6185(4) 0.8426(3) 1.0230(2) 0.0341(7) Uani 1 1 d .
H35A H 0.6520 0.7811 1.0553 0.041 Uiso 1 1 calc R
H35B H 0.6929 0.9314 1.0519 0.041 Uiso 1 1 calc R
C36 C 0.6499(4) 0.8114(3) 0.9289(2) 0.0323(7) Uani 1 1 d .
H36A H 0.5890 0.7184 0.9029 0.039 Uiso 1 1 calc R
H36B H 0.6010 0.8638 0.8943 0.039 Uiso 1 1 calc R
C37 C 0.8378(4) 0.8383(3) 0.9225(2) 0.0314(7) Uani 1 1 d .
H37A H 0.8927 0.8041 0.9683 0.038 Uiso 1 1 calc R
H37B H 0.8924 0.9337 0.9351 0.038 Uiso 1 1 calc R
C38 C 0.8729(4) 0.7791(3) 0.8337(2) 0.0260(6) Uani 1 1 d .
H38A H 0.8151 0.8103 0.7871 0.031 Uiso 1 1 calc R
H38B H 0.9972 0.8088 0.8334 0.031 Uiso 1 1 calc R
C39 C 0.8100(4) 0.6308(3) 0.81412(18) 0.0209(6) Uani 1 1 d .
H39A H 0.8577 0.6004 0.8641 0.025 Uiso 1 1 calc R
H39B H 0.6840 0.6013 0.8081 0.025 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
Cu2 Br3 Cu2 83.794(15) 2_666
N10 Cu1 Cu2 121.56(6) .
C18 Cu1 Cu2 133.70(8) .
C18 Cu1 N10 91.88(10) .
C18 Cu1 C24 167.92(11) .
C24 Cu1 Cu2 53.14(7) .
C24 Cu1 N10 90.43(9) .
Br3 Cu2 Br3 96.206(15) 2_666
Br3 Cu2 Cu1 83.750(15) .
Br4 Cu2 Br3 101.902(15) 2_666
Br4 Cu2 Br3 114.647(16) .
Br4 Cu2 Cu1 121.044(19) .
Cu1 Cu2 Br3 132.781(16) 2_666
C24 Cu2 Br3 121.35(7) .
C24 Cu2 Br3 93.63(8) 2_666
C24 Cu2 Br4 119.39(7) .
C24 Cu2 Cu1 49.92(7) .
C11 N10 Cu1 119.92(18) .
C15 N10 Cu1 118.81(17) .
C15 N10 C11 119.5(2) .
C18 N17 C16 124.0(2) .
C18 N17 C21 112.2(2) .
C21 N17 C16 123.9(2) .
C18 N19 C20 111.3(2) .
C18 N19 C28 124.7(2) .
C20 N19 C28 123.9(2) .
C24 N23 C22 123.6(2) .
C27 N23 C22 124.4(2) .
C27 N23 C24 111.9(2) .
C24 N25 C26 111.2(2) .
C24 N25 C39 124.6(2) .
C26 N25 C39 124.1(2) .
N10 C11 C12 121.9(3) .
N10 C11 C16 116.5(2) .
C12 C11 C16 121.5(2) .
C11 C12 H12 120.9 .
C13 C12 C11 118.2(3) .
C13 C12 H12 120.9 .
C12 C13 H13 120.1 .
C14 C13 C12 119.7(3) .
C14 C13 H13 120.1 .
C13 C14 H14 120.5 .
C13 C14 C15 119.0(3) .
C15 C14 H14 120.5 .
N10 C15 C14 121.7(3) .
N10 C15 C22 117.0(2) .
C14 C15 C22 121.3(3) .
N17 C16 C11 113.1(2) .
N17 C16 H16A 109.0 .
N17 C16 H16B 109.0 .
C11 C16 H16A 109.0 .
C11 C16 H16B 109.0 .
H16A C16 H16B 107.8 .
N17 C18 Cu1 122.31(19) .
N19 C18 Cu1 133.4(2) .
N19 C18 N17 103.1(2) .
N19 C20 H20 126.4 .
C21 C20 N19 107.1(3) .
C21 C20 H20 126.4 .
N17 C21 H21 126.9 .
C20 C21 N17 106.3(2) .
C20 C21 H21 126.9 .
N23 C22 C15 112.1(2) .
N23 C22 H22A 109.2 .
N23 C22 H22B 109.2 .
C15 C22 H22A 109.2 .
C15 C22 H22B 109.2 .
H22A C22 H22B 107.9 .
Cu1 C24 Cu2 76.95(9) .
N23 C24 Cu1 114.87(17) .
N23 C24 Cu2 117.38(18) .
N25 C24 Cu1 126.5(2) .
N25 C24 Cu2 117.35(17) .
N25 C24 N23 103.3(2) .
N25 C26 H26 126.5 .
C27 C26 N25 107.0(2) .
C27 C26 H26 126.5 .
N23 C27 H27 126.7 .
C26 C27 N23 106.5(2) .
C26 C27 H27 126.7 .
N19 C28 H28A 109.1 .
N19 C28 H28B 109.1 .
N19 C28 C29 112.6(2) .
H28A C28 H28B 107.8 .
C29 C28 H28A 109.1 .
C29 C28 H28B 109.1 .
C28 C29 H29A 108.9 .
C28 C29 H29B 108.9 .
C28 C29 C30 113.2(2) .
H29A C29 H29B 107.7 .
C30 C29 H29A 108.9 .
C30 C29 H29B 108.9 .
C29 C30 H30A 109.2 .
C29 C30 H30B 109.2 .
H30A C30 H30B 107.9 .
C31 C30 C29 112.2(3) .
C31 C30 H30A 109.2 .
C31 C30 H30B 109.2 .
C30 C31 H31A 108.6 .
C30 C31 H31B 108.6 .
C30 C31 C32 114.7(3) .
H31A C31 H31B 107.6 .
C32 C31 H31A 108.6 .
C32 C31 H31B 108.6 .
C31 C32 H32A 109.1 .
C31 C32 H32B 109.1 .
H32A C32 H32B 107.9 .
C33 C32 C31 112.4(3) .
C33 C32 H32A 109.1 .
C33 C32 H32B 109.1 .
C32 C33 H33A 108.8 .
C32 C33 H33B 108.8 .
C32 C33 C34 113.8(3) .
H33A C33 H33B 107.7 .
C34 C33 H33A 108.8 .
C34 C33 H33B 108.8 .
C33 C34 H34A 108.2 .
C33 C34 H34B 108.2 .
H34A C34 H34B 107.4 .
C35 C34 C33 116.2(2) .
C35 C34 H34A 108.2 .
C35 C34 H34B 108.2 .
C34 C35 H35A 108.8 .
C34 C35 H35B 108.8 .
C34 C35 C36 113.8(3) .
H35A C35 H35B 107.7 .
C36 C35 H35A 108.8 .
C36 C35 H35B 108.8 .
C35 C36 H36A 108.9 .
C35 C36 H36B 108.9 .
H36A C36 H36B 107.7 .
C37 C36 C35 113.4(3) .
C37 C36 H36A 108.9 .
C37 C36 H36B 108.9 .
C36 C37 H37A 108.6 .
C36 C37 H37B 108.6 .
C36 C37 C38 114.8(2) .
H37A C37 H37B 107.5 .
C38 C37 H37A 108.6 .
C38 C37 H37B 108.6 .
C37 C38 H38A 109.3 .
C37 C38 H38B 109.3 .
H38A C38 H38B 107.9 .
C39 C38 C37 111.8(2) .
C39 C38 H38A 109.3 .
C39 C38 H38B 109.3 .
N25 C39 C38 112.9(2) .
N25 C39 H39A 109.0 .
N25 C39 H39B 109.0 .
C38 C39 H39A 109.0 .
C38 C39 H39B 109.0 .
H39A C39 H39B 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br3 Cu2 2.4583(4) .
Br3 Cu2 2.7728(5) 2_666
Br4 Cu2 2.4149(4) .
Cu1 Cu2 2.5209(5) .
Cu1 N10 2.246(2) .
Cu1 C18 1.925(3) .
Cu1 C24 1.980(3) .
Cu2 Br3 2.7727(5) 2_666
Cu2 C24 2.070(3) .
N10 C11 1.345(3) .
N10 C15 1.331(4) .
N17 C16 1.475(3) .
N17 C18 1.366(3) .
N17 C21 1.376(4) .
N19 C18 1.360(3) .
N19 C20 1.386(4) .
N19 C28 1.459(3) .
N23 C22 1.459(3) .
N23 C24 1.370(3) .
N23 C27 1.369(3) .
N25 C24 1.367(3) .
N25 C26 1.378(3) .
N25 C39 1.464(3) .
C11 C12 1.393(4) .
C11 C16 1.509(4) .
C12 H12 0.9500 .
C12 C13 1.387(4) .
C13 H13 0.9500 .
C13 C14 1.373(4) .
C14 H14 0.9500 .
C14 C15 1.394(4) .
C15 C22 1.506(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C20 H20 0.9500 .
C20 C21 1.341(4) .
C21 H21 0.9500 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C26 H26 0.9500 .
C26 C27 1.354(4) .
C27 H27 0.9500 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.521(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C29 C30 1.524(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C31 1.523(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.530(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.518(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C33 C34 1.539(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C35 1.515(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C35 C36 1.532(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.520(4) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37 C38 1.535(4) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.524(4) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
