#------------------------------------------------------------------------------
#$Date: 2016-01-01 11:19:55 +0200 (Fri, 01 Jan 2016) $
#$Revision: 171868 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037788.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_7037788
loop_
_publ_author_name
'Vinogradova, Katerina A.'
'Krivopalov, Viktor P.'
'Nikolaenkova, Elena B.'
'Pervukhina, Natalia V.'
'Naumov, Dmitrii Yu'
'Boguslavsky, Evgenii G.'
'Bushuev, Mark B.'
_publ_section_title
;
 Mixed-valence copper(i,ii) complexes with
 4-(1H-pyrazol-1-yl)-6-R-pyrimidines: from ionic structures to
 coordination polymers.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              515
_journal_page_last               524
_journal_paper_doi               10.1039/c5dt04005a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         '2(C46 H42 Br Cu N10 O2), (Br4 Cu2)'
_chemical_formula_sum            'C92 H84 Br6 Cu4 N20 O4'
_chemical_formula_weight         2267.41
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-14 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0920(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0008(5)
_cell_length_b                   18.3973(4)
_cell_length_c                   24.6565(7)
_cell_measurement_temperature    150(2)
_cell_volume                     9036.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXTL (Bruker, 2004)'
_computing_structure_solution    'SHELXTL (Bruker, 2004)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27137
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.645
_exptl_absorpt_correction_T_max  0.7119
_exptl_absorpt_correction_T_min  0.2908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+3.0217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                7124
_reflns_number_total             9228
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5dt04005a2.cif
_cod_data_source_block           mbb_063
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7037788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 0.114771(14) 0.043176(13) 0.503699(11) 0.02405(8) Uani 1 1 d .
Br2 Br 0.0000 -0.26579(2) 0.2500 0.03550(11) Uani 1 2 d S
Br3 Br 0.0000 -0.66959(2) 0.2500 0.04250(13) Uani 1 2 d S
Br4 Br 0.099646(15) -0.467369(16) 0.256671(13) 0.03421(9) Uani 1 1 d .
Cu1 Cu 0.049530(15) 0.004337(15) 0.420497(12) 0.01536(8) Uani 1 1 d .
Cu2 Cu 0.0000 -0.39159(3) 0.2500 0.03429(13) Uani 1 2 d S
Cu3 Cu 0.0000 -0.54352(3) 0.2500 0.03623(14) Uani 1 2 d S
O11 O 0.21153(9) -0.44069(9) 0.39976(8) 0.0278(5) Uani 1 1 d .
O21 O -0.11474(11) 0.45054(10) 0.41299(9) 0.0391(5) Uani 1 1 d .
N11 N -0.02516(10) -0.05205(10) 0.37350(8) 0.0170(5) Uani 1 1 d .
N12 N -0.02155(10) -0.12347(10) 0.39053(8) 0.0159(5) Uani 1 1 d .
N13 N 0.08440(10) -0.09524(10) 0.42732(8) 0.0156(5) Uani 1 1 d .
N14 N 0.17285(10) -0.18189(11) 0.43947(9) 0.0197(5) Uani 1 1 d .
N15 N 0.15576(11) -0.30234(11) 0.41584(9) 0.0213(5) Uani 1 1 d .
N21 N 0.10730(11) 0.05730(10) 0.35759(8) 0.0169(5) Uani 1 1 d .
N22 N 0.10615(10) 0.13004(10) 0.37077(8) 0.0156(5) Uani 1 1 d .
N23 N 0.01126(10) 0.10269(10) 0.41442(8) 0.0167(5) Uani 1 1 d .
N24 N -0.06724(11) 0.19115(11) 0.43872(9) 0.0216(5) Uani 1 1 d .
N25 N -0.05268(12) 0.31284(11) 0.42091(10) 0.0259(5) Uani 1 1 d .
C11 C -0.08660(13) -0.04465(13) 0.34807(10) 0.0168(5) Uani 1 1 d .
C12 C -0.12255(13) -0.11051(13) 0.35000(10) 0.0184(6) Uani 1 1 d .
H12 H -0.1673 -0.1191 0.3351 0.022 Uiso 1 1 calc R
C13 C -0.08074(12) -0.15944(13) 0.37736(10) 0.0164(5) Uani 1 1 d .
C14 C 0.04293(12) -0.14885(13) 0.40826(10) 0.0153(5) Uani 1 1 d .
C15 C 0.06247(13) -0.21903(13) 0.40299(10) 0.0178(6) Uani 1 1 d .
H15 H 0.0321 -0.2555 0.3889 0.021 Uiso 1 1 calc R
C16 C 0.13030(13) -0.23488(13) 0.41953(10) 0.0178(6) Uani 1 1 d .
C17 C 0.14817(13) -0.11562(13) 0.44151(10) 0.0197(6) Uani 1 1 d .
H17 H 0.1785 -0.0784 0.4543 0.024 Uiso 1 1 calc R
C21 C 0.16721(13) 0.04584(13) 0.33956(10) 0.0173(5) Uani 1 1 d .
C22 C 0.20542(13) 0.11051(13) 0.34287(11) 0.0200(6) Uani 1 1 d .
H22 H 0.2501 0.1162 0.3332 0.024 Uiso 1 1 calc R
C23 C 0.16630(13) 0.16319(13) 0.36249(10) 0.0171(5) Uani 1 1 d .
C24 C 0.04784(12) 0.15567(13) 0.39318(10) 0.0156(5) Uani 1 1 d .
C25 C 0.02888(13) 0.22658(13) 0.39266(10) 0.0197(6) Uani 1 1 d .
H25 H 0.0542 0.2628 0.3762 0.024 Uiso 1 1 calc R
C26 C -0.02982(13) 0.24425(13) 0.41739(10) 0.0201(6) Uani 1 1 d .
C27 C -0.04493(13) 0.12443(13) 0.43534(10) 0.0198(6) Uani 1 1 d .
H27 H -0.0716 0.0873 0.4493 0.024 Uiso 1 1 calc R
C111 C -0.10943(13) 0.02485(13) 0.32345(10) 0.0180(6) Uani 1 1 d .
C112 C -0.17734(14) 0.04263(14) 0.31968(11) 0.0225(6) Uani 1 1 d .
H112 H -0.2089 0.0088 0.3314 0.027 Uiso 1 1 calc R
C113 C -0.19909(15) 0.10908(15) 0.29905(11) 0.0291(7) Uani 1 1 d .
H113 H -0.2455 0.1207 0.2964 0.035 Uiso 1 1 calc R
C114 C -0.15335(16) 0.15883(15) 0.28219(11) 0.0312(7) Uani 1 1 d .
H114 H -0.1682 0.2054 0.2696 0.037 Uiso 1 1 calc R
C115 C -0.08603(15) 0.14099(15) 0.28363(11) 0.0279(7) Uani 1 1 d .
H115 H -0.0549 0.1747 0.2710 0.033 Uiso 1 1 calc R
C116 C -0.06393(13) 0.07349(14) 0.30366(10) 0.0219(6) Uani 1 1 d .
H116 H -0.0179 0.0606 0.3038 0.026 Uiso 1 1 calc R
C131 C -0.09235(12) -0.23368(13) 0.39766(11) 0.0180(6) Uani 1 1 d .
C132 C -0.10566(13) -0.29208(14) 0.36244(12) 0.0236(6) Uani 1 1 d .
H132 H -0.1087 -0.2848 0.3242 0.028 Uiso 1 1 calc R
C133 C -0.11443(14) -0.36123(15) 0.38365(13) 0.0309(7) Uani 1 1 d .
H133 H -0.1223 -0.4015 0.3598 0.037 Uiso 1 1 calc R
C134 C -0.11176(14) -0.37149(15) 0.43923(13) 0.0336(7) Uani 1 1 d .
H134 H -0.1182 -0.4187 0.4535 0.040 Uiso 1 1 calc R
C135 C -0.09973(14) -0.31363(14) 0.47422(13) 0.0295(7) Uani 1 1 d .
H135 H -0.0985 -0.3210 0.5124 0.035 Uiso 1 1 calc R
C136 C -0.08945(13) -0.24501(14) 0.45387(11) 0.0216(6) Uani 1 1 d .
H136 H -0.0804 -0.2054 0.4781 0.026 Uiso 1 1 calc R
C161 C 0.11570(14) -0.36015(13) 0.38708(12) 0.0266(7) Uani 1 1 d .
H16A H 0.1181 -0.3550 0.3473 0.032 Uiso 1 1 calc R
H16B H 0.0681 -0.3555 0.3947 0.032 Uiso 1 1 calc R
C162 C 0.14209(14) -0.43403(14) 0.40547(12) 0.0265(6) Uani 1 1 d .
H16C H 0.1339 -0.4415 0.4441 0.032 Uiso 1 1 calc R
H16D H 0.1174 -0.4722 0.3836 0.032 Uiso 1 1 calc R
C163 C 0.24771(14) -0.38968(14) 0.43401(12) 0.0289(7) Uani 1 1 d .
H16E H 0.2964 -0.3967 0.4315 0.035 Uiso 1 1 calc R
H16F H 0.2384 -0.3985 0.4722 0.035 Uiso 1 1 calc R
C164 C 0.22902(13) -0.31233(14) 0.41864(12) 0.0261(6) Uani 1 1 d .
H16G H 0.2510 -0.2786 0.4460 0.031 Uiso 1 1 calc R
H16H H 0.2452 -0.3007 0.3829 0.031 Uiso 1 1 calc R
C211 C 0.18492(13) -0.02589(13) 0.31816(10) 0.0180(6) Uani 1 1 d .
C212 C 0.25072(14) -0.04101(14) 0.30771(11) 0.0253(6) Uani 1 1 d .
H212 H 0.2846 -0.0053 0.3152 0.030 Uiso 1 1 calc R
C213 C 0.26724(15) -0.10791(15) 0.28646(12) 0.0298(7) Uani 1 1 d .
H213 H 0.3121 -0.1176 0.2789 0.036 Uiso 1 1 calc R
C214 C 0.21826(15) -0.16031(15) 0.27635(11) 0.0301(7) Uani 1 1 d .
H214 H 0.2298 -0.2063 0.2624 0.036 Uiso 1 1 calc R
C215 C 0.15260(15) -0.14629(14) 0.28644(11) 0.0266(6) Uani 1 1 d .
H215 H 0.1192 -0.1826 0.2797 0.032 Uiso 1 1 calc R
C216 C 0.13579(14) -0.07885(14) 0.30649(10) 0.0217(6) Uani 1 1 d .
H216 H 0.0904 -0.0686 0.3123 0.026 Uiso 1 1 calc R
C231 C 0.18388(12) 0.23979(13) 0.37545(10) 0.0174(6) Uani 1 1 d .
C232 C 0.22726(13) 0.25430(14) 0.42128(11) 0.0232(6) Uani 1 1 d .
H232 H 0.2447 0.2155 0.4437 0.028 Uiso 1 1 calc R
C233 C 0.24523(14) 0.32542(14) 0.43436(12) 0.0287(7) Uani 1 1 d .
H233 H 0.2749 0.3350 0.4658 0.034 Uiso 1 1 calc R
C234 C 0.22042(14) 0.38219(14) 0.40220(12) 0.0281(7) Uani 1 1 d .
H234 H 0.2321 0.4308 0.4119 0.034 Uiso 1 1 calc R
C235 C 0.17846(14) 0.36808(14) 0.35573(12) 0.0281(7) Uani 1 1 d .
H235 H 0.1620 0.4071 0.3331 0.034 Uiso 1 1 calc R
C236 C 0.16040(14) 0.29732(14) 0.34204(11) 0.0229(6) Uani 1 1 d .
H236 H 0.1320 0.2879 0.3099 0.027 Uiso 1 1 calc R
C261 C -0.01579(15) 0.37719(14) 0.40443(13) 0.0344(8) Uani 1 1 d .
H26A H 0.0159 0.3629 0.3777 0.041 Uiso 1 1 calc R
H26B H 0.0104 0.3982 0.4366 0.041 Uiso 1 1 calc R
C262 C -0.06357(16) 0.43222(16) 0.37981(14) 0.0395(8) Uani 1 1 d .
H26C H -0.0383 0.4768 0.3721 0.047 Uiso 1 1 calc R
H26D H -0.0843 0.4133 0.3447 0.047 Uiso 1 1 calc R
C263 C -0.15125(16) 0.38772(16) 0.42531(14) 0.0407(8) Uani 1 1 d .
H26E H -0.1733 0.3673 0.3911 0.049 Uiso 1 1 calc R
H26F H -0.1869 0.4016 0.4487 0.049 Uiso 1 1 calc R
C264 C -0.10804(16) 0.33079(15) 0.45356(13) 0.0371(8) Uani 1 1 d .
H26G H -0.0899 0.3487 0.4898 0.045 Uiso 1 1 calc R
H26H H -0.1351 0.2867 0.4589 0.045 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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'
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
Cu2 Br4 Cu3 70.293(16) . .
N13 Cu1 N23 177.80(9) . .
N13 Cu1 N11 79.32(8) . .
N23 Cu1 N11 99.26(8) . .
N13 Cu1 N21 105.34(8) . .
N23 Cu1 N21 76.57(8) . .
N11 Cu1 N21 102.71(8) . .
N13 Cu1 Br1 92.40(6) . .
N23 Cu1 Br1 88.28(6) . .
N11 Cu1 Br1 156.53(6) . .
N21 Cu1 Br1 100.65(6) . .
Br2 Cu2 Br4 125.080(12) . 2
Br2 Cu2 Br4 125.080(12) . .
Br4 Cu2 Br4 109.84(2) 2 .
Br2 Cu2 Cu3 180.0 . .
Br4 Cu2 Cu3 54.920(12) 2 .
Br4 Cu2 Cu3 54.920(12) . .
Br3 Cu3 Br4 125.213(12) . 2
Br3 Cu3 Br4 125.213(12) . .
Br4 Cu3 Br4 109.57(2) 2 .
Br3 Cu3 Cu2 180.0 . .
Br4 Cu3 Cu2 54.787(12) 2 .
Br4 Cu3 Cu2 54.787(12) . .
C162 O11 C163 109.7(2) . .
C262 O21 C263 110.2(2) . .
C11 N11 N12 105.13(19) . .
C11 N11 Cu1 142.58(16) . .
N12 N11 Cu1 106.82(14) . .
C13 N12 N11 111.5(2) . .
C13 N12 C14 131.6(2) . .
N11 N12 C14 115.67(19) . .
C17 N13 C14 115.3(2) . .
C17 N13 Cu1 127.15(17) . .
C14 N13 Cu1 116.80(16) . .
C17 N14 C16 117.0(2) . .
C16 N15 C164 119.5(2) . .
C16 N15 C161 120.3(2) . .
C164 N15 C161 115.4(2) . .
C21 N21 N22 105.49(19) . .
C21 N21 Cu1 134.25(16) . .
N22 N21 Cu1 103.82(14) . .
N21 N22 C23 111.17(19) . .
N21 N22 C24 116.58(19) . .
C23 N22 C24 132.1(2) . .
C27 N23 C24 115.8(2) . .
C27 N23 Cu1 125.47(17) . .
C24 N23 Cu1 118.22(16) . .
C27 N24 C26 116.4(2) . .
C26 N25 C264 121.6(2) . .
C26 N25 C261 123.7(2) . .
C264 N25 C261 113.1(2) . .
N11 C11 C12 110.3(2) . .
N11 C11 C111 121.4(2) . .
C12 C11 C111 128.3(2) . .
C13 C12 C11 106.9(2) . .
C13 C12 H12 126.5 . .
C11 C12 H12 126.5 . .
C12 C13 N12 106.1(2) . .
C12 C13 C131 131.9(2) . .
N12 C13 C131 121.6(2) . .
N13 C14 C15 123.8(2) . .
N13 C14 N12 112.7(2) . .
C15 C14 N12 123.4(2) . .
C14 C15 C16 116.5(2) . .
C14 C15 H15 121.8 . .
C16 C15 H15 121.8 . .
N15 C16 N14 117.2(2) . .
N15 C16 C15 122.0(2) . .
N14 C16 C15 120.8(2) . .
N14 C17 N13 126.7(2) . .
N14 C17 H17 116.7 . .
N13 C17 H17 116.7 . .
N21 C21 C22 110.2(2) . .
N21 C21 C211 120.8(2) . .
C22 C21 C211 128.9(2) . .
C23 C22 C21 107.2(2) . .
C23 C22 H22 126.4 . .
C21 C22 H22 126.4 . .
C22 C23 N22 105.9(2) . .
C22 C23 C231 128.4(2) . .
N22 C23 C231 125.6(2) . .
N23 C24 C25 122.4(2) . .
N23 C24 N22 113.8(2) . .
C25 C24 N22 123.7(2) . .
C24 C25 C26 117.4(2) . .
C24 C25 H25 121.3 . .
C26 C25 H25 121.3 . .
N25 C26 N24 116.4(2) . .
N25 C26 C25 123.0(2) . .
N24 C26 C25 120.6(2) . .
N24 C27 N23 127.3(2) . .
N24 C27 H27 116.3 . .
N23 C27 H27 116.3 . .
C112 C111 C116 119.3(2) . .
C112 C111 C11 119.8(2) . .
C116 C111 C11 120.9(2) . .
C113 C112 C111 120.4(3) . .
C113 C112 H112 119.8 . .
C111 C112 H112 119.8 . .
C112 C113 C114 120.1(3) . .
C112 C113 H113 119.9 . .
C114 C113 H113 119.9 . .
C115 C114 C113 120.2(3) . .
C115 C114 H114 119.9 . .
C113 C114 H114 119.9 . .
C114 C115 C116 119.9(3) . .
C114 C115 H115 120.1 . .
C116 C115 H115 120.1 . .
C115 C116 C111 120.0(3) . .
C115 C116 H116 120.0 . .
C111 C116 H116 120.0 . .
C132 C131 C136 119.5(2) . .
C132 C131 C13 121.9(2) . .
C136 C131 C13 118.6(2) . .
C131 C132 C133 119.6(3) . .
C131 C132 H132 120.2 . .
C133 C132 H132 120.2 . .
C134 C133 C132 120.2(3) . .
C134 C133 H133 119.9 . .
C132 C133 H133 119.9 . .
C135 C134 C133 120.4(3) . .
C135 C134 H134 119.8 . .
C133 C134 H134 119.8 . .
C134 C135 C136 120.2(3) . .
C134 C135 H135 119.9 . .
C136 C135 H135 119.9 . .
C135 C136 C131 120.2(2) . .
C135 C136 H136 119.9 . .
C131 C136 H136 119.9 . .
N15 C161 C162 110.1(2) . .
N15 C161 H16A 109.6 . .
C162 C161 H16A 109.6 . .
N15 C161 H16B 109.6 . .
C162 C161 H16B 109.6 . .
H16A C161 H16B 108.2 . .
O11 C162 C161 111.6(2) . .
O11 C162 H16C 109.3 . .
C161 C162 H16C 109.3 . .
O11 C162 H16D 109.3 . .
C161 C162 H16D 109.3 . .
H16C C162 H16D 108.0 . .
O11 C163 C164 111.9(2) . .
O11 C163 H16E 109.2 . .
C164 C163 H16E 109.2 . .
O11 C163 H16F 109.2 . .
C164 C163 H16F 109.2 . .
H16E C163 H16F 107.9 . .
N15 C164 C163 110.6(2) . .
N15 C164 H16G 109.5 . .
C163 C164 H16G 109.5 . .
N15 C164 H16H 109.5 . .
C163 C164 H16H 109.5 . .
H16G C164 H16H 108.1 . .
C212 C211 C216 118.9(2) . .
C212 C211 C21 120.4(2) . .
C216 C211 C21 120.7(2) . .
C213 C212 C211 120.5(3) . .
C213 C212 H212 119.7 . .
C211 C212 H212 119.7 . .
C214 C213 C212 119.9(3) . .
C214 C213 H213 120.1 . .
C212 C213 H213 120.1 . .
C213 C214 C215 120.5(3) . .
C213 C214 H214 119.8 . .
C215 C214 H214 119.8 . .
C214 C215 C216 119.7(3) . .
C214 C215 H215 120.2 . .
C216 C215 H215 120.2 . .
C215 C216 C211 120.6(3) . .
C215 C216 H216 119.7 . .
C211 C216 H216 119.7 . .
C232 C231 C236 119.2(2) . .
C232 C231 C23 118.6(2) . .
C236 C231 C23 122.2(2) . .
C233 C232 C231 120.1(3) . .
C233 C232 H232 120.0 . .
C231 C232 H232 120.0 . .
C234 C233 C232 120.6(3) . .
C234 C233 H233 119.7 . .
C232 C233 H233 119.7 . .
C233 C234 C235 119.7(2) . .
C233 C234 H234 120.1 . .
C235 C234 H234 120.1 . .
C234 C235 C236 120.3(3) . .
C234 C235 H235 119.9 . .
C236 C235 H235 119.9 . .
C235 C236 C231 120.1(3) . .
C235 C236 H236 119.9 . .
C231 C236 H236 119.9 . .
N25 C261 C262 110.0(2) . .
N25 C261 H26A 109.7 . .
C262 C261 H26A 109.7 . .
N25 C261 H26B 109.7 . .
C262 C261 H26B 109.7 . .
H26A C261 H26B 108.2 . .
O21 C262 C261 113.6(3) . .
O21 C262 H26C 108.8 . .
C261 C262 H26C 108.8 . .
O21 C262 H26D 108.8 . .
C261 C262 H26D 108.8 . .
H26C C262 H26D 107.7 . .
O21 C263 C264 112.7(3) . .
O21 C263 H26E 109.1 . .
C264 C263 H26E 109.1 . .
O21 C263 H26F 109.1 . .
C264 C263 H26F 109.1 . .
H26E C263 H26F 107.8 . .
N25 C264 C263 109.7(2) . .
N25 C264 H26G 109.7 . .
C263 C264 H26G 109.7 . .
N25 C264 H26H 109.7 . .
C263 C264 H26H 109.7 . .
H26G C264 H26H 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.4386(4) .
Br2 Cu2 2.3143(7) .
Br3 Cu3 2.3192(6) .
Br4 Cu2 2.4258(4) .
Br4 Cu3 2.4298(4) .
Cu1 N13 1.9621(19) .
Cu1 N23 1.965(2) .
Cu1 N11 2.084(2) .
Cu1 N21 2.238(2) .
Cu2 Br4 2.4258(4) 2
Cu2 Cu3 2.7952(7) .
Cu3 Br4 2.4298(4) 2
O11 C162 1.414(3) .
O11 C163 1.417(3) .
O21 C262 1.407(3) .
O21 C263 1.414(4) .
N11 C11 1.336(3) .
N11 N12 1.379(3) .
N12 C13 1.370(3) .
N12 C14 1.404(3) .
N13 C17 1.346(3) .
N13 C14 1.346(3) .
N14 C17 1.318(3) .
N14 C16 1.357(3) .
N15 C16 1.348(3) .
N15 C164 1.472(3) .
N15 C161 1.475(3) .
N21 C21 1.331(3) .
N21 N22 1.378(3) .
N22 C23 1.380(3) .
N22 C24 1.415(3) .
N23 C27 1.339(3) .
N23 C24 1.352(3) .
N24 C27 1.311(3) .
N24 C26 1.364(3) .
N25 C26 1.348(3) .
N25 C264 1.463(4) .
N25 C261 1.471(3) .
C11 C12 1.412(3) .
C11 C111 1.470(3) .
C12 C13 1.365(3) .
C12 H12 0.9500 .
C13 C131 1.480(3) .
C14 C15 1.359(3) .
C15 C16 1.412(3) .
C15 H15 0.9500 .
C17 H17 0.9500 .
C21 C22 1.413(3) .
C21 C211 1.476(3) .
C22 C23 1.361(3) .
C22 H22 0.9500 .
C23 C231 1.480(3) .
C24 C25 1.358(3) .
C25 C26 1.408(4) .
C25 H25 0.9500 .
C27 H27 0.9500 .
C111 C112 1.392(4) .
C111 C116 1.395(4) .
C112 C113 1.380(4) .
C112 H112 0.9500 .
C113 C114 1.384(4) .
C113 H113 0.9500 .
C114 C115 1.383(4) .
C114 H114 0.9500 .
C115 C116 1.394(4) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C131 C132 1.392(3) .
C131 C136 1.398(4) .
C132 C133 1.393(4) .
C132 H132 0.9500 .
C133 C134 1.380(4) .
C133 H133 0.9500 .
C134 C135 1.378(4) .
C134 H134 0.9500 .
C135 C136 1.381(4) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C161 C162 1.513(4) .
C161 H16A 0.9900 .
C161 H16B 0.9900 .
C162 H16C 0.9900 .
C162 H16D 0.9900 .
C163 C164 1.511(4) .
C163 H16E 0.9900 .
C163 H16F 0.9900 .
C164 H16G 0.9900 .
C164 H16H 0.9900 .
C211 C212 1.391(4) .
C211 C216 1.395(4) .
C212 C213 1.389(4) .
C212 H212 0.9500 .
C213 C214 1.381(4) .
C213 H213 0.9500 .
C214 C215 1.382(4) .
C214 H214 0.9500 .
C215 C216 1.388(4) .
C215 H215 0.9500 .
C216 H216 0.9500 .
C231 C232 1.388(4) .
C231 C236 1.397(3) .
C232 C233 1.387(4) .
C232 H232 0.9500 .
C233 C234 1.377(4) .
C233 H233 0.9500 .
C234 C235 1.383(4) .
C234 H234 0.9500 .
C235 C236 1.385(4) .
C235 H235 0.9500 .
C236 H236 0.9500 .
C261 C262 1.485(4) .
C261 H26A 0.9900 .
C261 H26B 0.9900 .
C262 H26C 0.9900 .
C262 H26D 0.9900 .
C263 C264 1.491(4) .
C263 H26E 0.9900 .
C263 H26F 0.9900 .
C264 H26G 0.9900 .
C264 H26H 0.9900 .
