#------------------------------------------------------------------------------
#$Date: 2019-06-18 10:42:16 +0300 (Tue, 18 Jun 2019) $
#$Revision: 216050 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/14/1551478.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_1551478
loop_
_publ_author_name
'Flora L. Thorp-Greenwood'
'Alexander N. Kulak'
'Michaele J. Hardie'
_publ_section_title
;
 An infinite chainmail of M6L6 metallacycles featuring multiple Borromean
 links
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              526
_journal_page_last               531
_journal_paper_doi               10.1038/nchem.2259
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C266 H240 Br12 Cu6 N18 O63 S7'
_chemical_formula_weight         6261.34
_chemical_name_systematic
; 
 tris(iso-nicotinoyl)cyclotriguaiacyclene copper bromide
;
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   38.1839(2)
_cell_length_b                   38.1839(2)
_cell_length_c                   57.9645(4)
_cell_measurement_temperature    100(2)
_cell_volume                     73190.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            206597
_diffrn_reflns_theta_full        51.27
_diffrn_reflns_theta_max         51.27
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    3.142
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             28548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.760
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.808
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1603
_refine_ls_number_reflns         17582
_refine_ls_number_restraints     437
_refine_ls_restrained_S_all      1.796
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.1302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3568
_refine_ls_wR_factor_ref         0.3698
_reflns_number_gt                16158
_reflns_number_total             17582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2259-s2.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        73190.2(7)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1551478
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.06782(7) 0.78171(8) -0.12677(4) 0.1106(8) Uani 1 1 d U . .
Br2 Br 0.20382(5) 0.88740(5) -0.15002(2) 0.0641(5) Uani 1 1 d U . .
Br3 Br -0.54219(8) 0.47125(7) 0.18200(3) 0.0963(7) Uani 1 1 d U . .
Br4 Br -0.44237(9) 0.60734(10) 0.20804(6) 0.1491(12) Uani 1 1 d U . .
Br5 Br -0.54914(11) 1.01682(7) 0.14866(4) 0.1296(10) Uani 1 1 d U . .
O31 O -0.4168(5) 1.0429(3) 0.12754(18) 0.108(3) Uani 1 1 d U . .
Br7 Br 0.0000 1.0000 0.0000 0.0200(5) Uani 1 6 d S . .
Br6 Br 0.3333 0.6667 0.00025(3) 0.0160(4) Uani 1 3 d S . .
Cu1 Cu 0.13568(6) 0.83900(6) -0.13622(3) 0.0547(5) Uani 1 1 d U . .
Cu2 Cu -0.49816(8) 0.54007(9) 0.19821(4) 0.0851(8) Uani 1 1 d U . .
Cu3 Cu -0.47892(14) 1.03352(10) 0.13641(6) 0.1382(14) Uani 1 1 d U . .
S1 S 0.10459(17) 0.86798(17) -0.08948(9) 0.0990(15) Uiso 1 1 d U . .
S2 S -0.53349(18) 0.57432(18) 0.24032(10) 0.1059(16) Uiso 1 1 d U . .
O1 O 0.2255(2) 0.7715(2) -0.05616(13) 0.0408(18) Uiso 1 1 d U . .
O2 O 0.1927(2) 0.7172(2) -0.08018(13) 0.0391(18) Uani 1 1 d U . .
O3 O 0.1420(3) 0.6887(3) -0.04440(17) 0.056(2) Uani 1 1 d U . .
O4 O 0.0584(3) 0.4894(3) -0.04354(15) 0.066(3) Uani 1 1 d U . .
O5 O 0.0794(2) 0.4938(2) -0.00732(13) 0.0449(19) Uani 1 1 d U . .
O6 O 0.1071(3) 0.4480(3) -0.02727(16) 0.059(2) Uani 1 1 d U . .
O7 O 0.2830(2) 0.5400(3) -0.12799(13) 0.047(2) Uani 1 1 d U . .
O8 O 0.2186(2) 0.5183(2) -0.11613(12) 0.0376(17) Uani 1 1 d U . .
O9 O 0.2418(3) 0.5914(2) -0.13365(11) 0.047(2) Uani 1 1 d U . .
O10 O -0.1748(5) 0.7220(3) 0.0424(2) 0.109(5) Uani 1 1 d U . .
O11 O -0.1723(3) 0.7489(3) 0.00748(19) 0.071(3) Uani 1 1 d U . .
O12 O -0.2174(3) 0.7711(3) 0.03250(19) 0.076(3) Uani 1 1 d U . .
O13 O -0.1252(3) 0.9535(3) 0.13093(16) 0.069(3) Uani 1 1 d U . .
O14 O -0.1463(2) 0.8891(3) 0.12226(14) 0.054(2) Uani 1 1 d U . .
O15 O -0.0718(3) 0.9124(3) 0.13892(13) 0.066(3) Uani 1 1 d U . .
O16 O 0.1034(3) 0.8940(3) 0.06089(17) 0.063(3) Uani 1 1 d U A .
O17 O 0.0469(2) 0.8572(3) 0.08187(12) 0.0444(19) Uani 1 1 d U A .
O18 O 0.0216(3) 0.8116(3) 0.04481(14) 0.049(2) Uani 1 1 d U . .
O19 O -0.6144(3) 0.5922(3) 0.12766(15) 0.058(2) Uani 1 1 d U . .
O20 O -0.5503(2) 0.6383(2) 0.11931(12) 0.0341(16) Uani 1 1 d U . .
O21 O -0.5775(3) 0.6872(2) 0.13506(11) 0.0375(18) Uani 1 1 d U . .
O22 O -0.5633(3) 0.8746(2) 0.05894(15) 0.048(2) Uani 1 1 d U B .
O23 O -0.5268(3) 0.8569(3) 0.08088(15) 0.057(2) Uani 1 1 d U B .
O24 O -0.4747(3) 0.8786(2) 0.0468(2) 0.083(3) Uani 1 1 d DU . .
O25 O -0.3874(3) 0.7689(5) 0.04709(19) 0.102(4) Uani 1 1 d U . .
O26 O -0.4107(3) 0.7484(3) 0.01003(17) 0.061(2) Uani 1 1 d U . .
O27 O -0.4379(3) 0.6750(3) 0.03135(17) 0.062(2) Uani 1 1 d U . .
O28 O 0.1361(3) 0.8795(3) -0.10760(15) 0.058(2) Uiso 1 1 d U . .
O29 O -0.5393(3) 0.5387(3) 0.22641(15) 0.061(2) Uiso 1 1 d U . .
N1 N 0.1594(3) 0.8135(3) -0.11658(16) 0.047(2) Uani 1 1 d U . .
N2 N -0.0687(3) 0.4259(4) 0.0031(3) 0.077(4) Uani 1 1 d U . .
N3 N 0.1948(3) 0.4172(3) -0.17578(18) 0.055(3) Uani 1 1 d U . .
N7 N -0.5238(4) 0.5603(5) 0.1760(2) 0.079(3) Uani 1 1 d U . .
N8 N -0.4998(6) 0.9818(4) 0.1185(2) 0.102(4) Uani 1 1 d U . .
C1 C 0.2337(3) 0.6590(3) -0.05045(16) 0.0188(19) Uani 1 1 d U . .
C2 C 0.2274(3) 0.6836(3) -0.06666(17) 0.030(2) Uani 1 1 d U . .
H2 H 0.2447 0.6941 -0.0797 0.036 Uiso 1 1 calc R . .
C3 C 0.1963(3) 0.6924(3) -0.06374(18) 0.032(2) Uani 1 1 d U . .
C4 C 0.1707(3) 0.6773(3) -0.0460(2) 0.036(2) Uani 1 1 d U . .
C5 C 0.1757(3) 0.6528(3) -0.02912(19) 0.030(2) Uani 1 1 d U . .
H5 H 0.1585 0.6430 -0.0160 0.036 Uiso 1 1 calc R . .
C6 C 0.2068(3) 0.6436(3) -0.03257(17) 0.025(2) Uani 1 1 d U . .
C7 C 0.2112(3) 0.6178(3) -0.01352(15) 0.0193(19) Uani 1 1 d U . .
H7A H 0.2040 0.6249 0.0015 0.023 Uiso 1 1 calc R . .
H7B H 0.2399 0.6249 -0.0127 0.023 Uiso 1 1 calc R . .
C8 C 0.1847(3) 0.5716(3) -0.01727(16) 0.021(2) Uani 1 1 d U . .
C9 C 0.1435(3) 0.5516(3) -0.01175(18) 0.034(2) Uani 1 1 d U . .
H9 H 0.1325 0.5668 -0.0052 0.041 Uiso 1 1 calc R . .
C10 C 0.1197(3) 0.5132(3) -0.01523(18) 0.033(2) Uani 1 1 d U . .
C11 C 0.1361(3) 0.4899(3) -0.02577(19) 0.036(2) Uani 1 1 d U . .
C12 C 0.1735(3) 0.5068(3) -0.03066(17) 0.028(2) Uani 1 1 d U . .
H12 H 0.1840 0.4905 -0.0362 0.033 Uiso 1 1 calc R . .
C13 C 0.2001(3) 0.5488(3) -0.02812(16) 0.023(2) Uani 1 1 d U . .
C14 C 0.2425(3) 0.5668(3) -0.03679(15) 0.020(2) Uiso 1 1 d U . .
H14A H 0.2524 0.5475 -0.0344 0.024 Uiso 1 1 calc R . .
H14B H 0.2604 0.5919 -0.0282 0.024 Uiso 1 1 calc R . .
C15 C 0.2433(3) 0.5764(3) -0.06264(17) 0.024(2) Uani 1 1 d U . .
C16 C 0.2319(3) 0.5454(3) -0.07846(17) 0.023(2) Uani 1 1 d U . .
H16 H 0.2240 0.5191 -0.0729 0.028 Uiso 1 1 calc R . .
C17 C 0.2315(3) 0.5507(3) -0.10137(17) 0.026(2) Uani 1 1 d U . .
C18 C 0.2425(3) 0.5888(3) -0.11005(17) 0.031(2) Uani 1 1 d U . .
C19 C 0.2543(3) 0.6204(3) -0.09439(16) 0.025(2) Uani 1 1 d U . .
H19 H 0.2627 0.6467 -0.1002 0.030 Uiso 1 1 calc R . .
C20 C 0.2544(3) 0.6152(3) -0.07071(15) 0.018(2) Uiso 1 1 d U . .
C21 C 0.2674(3) 0.6507(3) -0.05545(15) 0.0195(19) Uani 1 1 d U . .
H21A H 0.2900 0.6748 -0.0629 0.023 Uiso 1 1 calc R . .
H21B H 0.2775 0.6460 -0.0407 0.023 Uiso 1 1 calc R . .
C22 C 0.2062(4) 0.7563(4) -0.0734(2) 0.042(3) Uani 1 1 d U . .
C23 C 0.1910(3) 0.7761(3) -0.08966(18) 0.036(2) Uani 1 1 d U . .
C24 C 0.1675(4) 0.7569(4) -0.1084(2) 0.046(3) Uani 1 1 d U . .
H24 H 0.1612 0.7301 -0.1118 0.055 Uiso 1 1 calc R . .
C25 C 0.1534(4) 0.7748(4) -0.1220(2) 0.051(3) Uani 1 1 d U . .
H25 H 0.1390 0.7614 -0.1356 0.062 Uiso 1 1 calc R . .
C26 C 0.1809(5) 0.8307(4) -0.09850(19) 0.056(3) Uani 1 1 d U . .
H26 H 0.1854 0.8567 -0.0943 0.067 Uiso 1 1 calc R . .
C27 C 0.1976(4) 0.8135(4) -0.0850(2) 0.048(3) Uani 1 1 d U . .
H27 H 0.2141 0.8281 -0.0723 0.058 Uiso 1 1 calc R . .
C28 C 0.1116(4) 0.6711(5) -0.0296(3) 0.066(4) Uani 1 1 d U . .
H28A H 0.0989 0.6416 -0.0310 0.098 Uiso 1 1 calc R . .
H28B H 0.0916 0.6793 -0.0330 0.098 Uiso 1 1 calc R . .
H28C H 0.1218 0.6793 -0.0139 0.098 Uiso 1 1 calc R . .
C29 C 0.0527(4) 0.4836(4) -0.0230(2) 0.051(3) Uani 1 1 d DU . .
C30 C 0.0089(4) 0.4628(4) -0.0134(3) 0.052(3) Uani 1 1 d DU . .
C31 C -0.0224(4) 0.4524(5) -0.0278(3) 0.066(3) Uani 1 1 d U . .
H31 H -0.0189 0.4566 -0.0440 0.079 Uiso 1 1 calc R . .
C32 C -0.0606(4) 0.4348(4) -0.0173(3) 0.060(3) Uani 1 1 d U . .
H32 H -0.0827 0.4292 -0.0271 0.071 Uiso 1 1 calc R . .
C33 C -0.0358(4) 0.4336(5) 0.0173(3) 0.080(5) Uani 1 1 d U . .
H33 H -0.0408 0.4251 0.0329 0.096 Uiso 1 1 calc R . .
C34 C 0.0032(4) 0.4531(5) 0.0094(3) 0.065(4) Uani 1 1 d U . .
H34 H 0.0253 0.4595 0.0194 0.078 Uiso 1 1 calc R . .
C35 C 0.1206(5) 0.4246(4) -0.0400(3) 0.073(5) Uani 1 1 d U . .
H35A H 0.1496 0.4357 -0.0374 0.110 Uiso 1 1 calc R . .
H35B H 0.1157 0.4259 -0.0565 0.110 Uiso 1 1 calc R . .
H35C H 0.1057 0.3965 -0.0348 0.110 Uiso 1 1 calc R . .
C36 C 0.2473(4) 0.5169(3) -0.12995(19) 0.036(2) Uani 1 1 d U . .
C37 C 0.2291(3) 0.4821(3) -0.14562(18) 0.033(2) Uani 1 1 d U . .
C38 C 0.1868(4) 0.4543(3) -0.1449(2) 0.053(3) Uani 1 1 d U . .
H38 H 0.1696 0.4576 -0.1344 0.064 Uiso 1 1 calc R . .
C39 C 0.1716(4) 0.4216(4) -0.1606(2) 0.049(3) Uani 1 1 d U . .
H39 H 0.1436 0.4021 -0.1602 0.058 Uiso 1 1 calc R . .
C40 C 0.2365(4) 0.4445(3) -0.1753(2) 0.043(3) Uani 1 1 d U . .
H40 H 0.2537 0.4409 -0.1857 0.052 Uiso 1 1 calc R . .
C41 C 0.2524(4) 0.4752(4) -0.1606(2) 0.051(3) Uani 1 1 d U . .
H41 H 0.2809 0.4929 -0.1606 0.062 Uiso 1 1 calc R . .
C42 C 0.2510(4) 0.6298(4) -0.1427(2) 0.052(3) Uani 1 1 d U . .
H42A H 0.2368 0.6406 -0.1337 0.078 Uiso 1 1 calc R . .
H42B H 0.2424 0.6267 -0.1588 0.078 Uiso 1 1 calc R . .
H42C H 0.2802 0.6484 -0.1417 0.078 Uiso 1 1 calc R . .
C43 C -0.0933(3) 0.8548(3) 0.02065(17) 0.032(2) Uani 1 1 d U . .
C44 C -0.1132(4) 0.8147(3) 0.0124(2) 0.042(3) Uani 1 1 d U . .
H44 H -0.0987 0.8057 0.0031 0.051 Uiso 1 1 calc R . .
C45 C -0.1547(4) 0.7875(4) 0.0178(3) 0.058(3) Uani 1 1 d U . .
C46 C -0.1775(4) 0.7981(4) 0.0292(2) 0.056(3) Uani 1 1 d U . .
C47 C -0.1599(4) 0.8384(4) 0.0367(2) 0.042(3) Uani 1 1 d U . .
H47 H -0.1759 0.8475 0.0443 0.050 Uiso 1 1 calc R . .
C48 C -0.1172(4) 0.8664(4) 0.03269(18) 0.036(2) Uani 1 1 d U . .
C49 C -0.1024(3) 0.9080(3) 0.04235(18) 0.035(2) Uani 1 1 d U . .
H49A H -0.0782 0.9278 0.0337 0.042 Uiso 1 1 calc R . .
H49B H -0.1236 0.9154 0.0404 0.042 Uiso 1 1 calc R . .
C50 C -0.0919(3) 0.9100(3) 0.06750(17) 0.029(2) Uani 1 1 d U . .
C51 C -0.1209(3) 0.9009(3) 0.08396(19) 0.036(2) Uani 1 1 d U . .
H51 H -0.1474 0.8941 0.0793 0.043 Uiso 1 1 calc R . .
C52 C -0.1126(4) 0.9015(3) 0.10669(19) 0.040(2) Uani 1 1 d U . .
C53 C -0.0753(4) 0.9138(4) 0.11476(18) 0.044(3) Uani 1 1 d U . .
C54 C -0.0430(4) 0.9256(4) 0.09933(17) 0.038(2) Uani 1 1 d U . .
H54 H -0.0163 0.9349 0.1048 0.045 Uiso 1 1 calc R . .
C55 C -0.0514(3) 0.9231(3) 0.07552(16) 0.027(2) Uani 1 1 d U . .
C56 C -0.0166(3) 0.9358(3) 0.05902(18) 0.030(2) Uani 1 1 d U . .
H56A H 0.0081 0.9586 0.0657 0.036 Uiso 1 1 calc R . .
H56B H -0.0226 0.9452 0.0444 0.036 Uiso 1 1 calc R . .
C57 C -0.0093(3) 0.9005(3) 0.05400(16) 0.029(2) Uani 1 1 d U . .
C58 C 0.0137(3) 0.8939(3) 0.06937(18) 0.032(2) Uani 1 1 d U . .
H58 H 0.0230 0.9098 0.0830 0.038 Uiso 1 1 calc R . .
C59 C 0.0235(4) 0.8652(4) 0.06539(18) 0.039(2) Uani 1 1 d U . .
C60 C 0.0112(4) 0.8408(4) 0.0461(2) 0.043(3) Uani 1 1 d U . .
C61 C -0.0137(4) 0.8455(4) 0.03108(17) 0.039(3) Uani 1 1 d U . .
H61 H -0.0246 0.8277 0.0183 0.046 Uiso 1 1 calc R . .
C62 C -0.0236(3) 0.8768(3) 0.03413(17) 0.029(2) Uani 1 1 d U . .
C63 C -0.0511(3) 0.8809(3) 0.01558(17) 0.033(2) Uani 1 1 d U . .
H63A H -0.0450 0.9093 0.0150 0.039 Uiso 1 1 calc R . .
H63B H -0.0449 0.8739 0.0002 0.039 Uiso 1 1 calc R . .
C64 C -0.1827(5) 0.7178(4) 0.0222(3) 0.074(4) Uani 1 1 d U . .
C65 C -0.2023(4) 0.6793(4) 0.0105(4) 0.081(4) Uani 1 1 d U . .
C66 C -0.2130(6) 0.6436(5) 0.0232(4) 0.098(5) Uani 1 1 d U . .
H66 H -0.2081 0.6449 0.0394 0.117 Uiso 1 1 calc R . .
C67 C -0.2304(6) 0.6079(5) 0.0120(4) 0.096(5) Uani 1 1 d U . .
H67 H -0.2361 0.5847 0.0208 0.115 Uiso 1 1 calc R . .
N4 N -0.2402(4) 0.6022(4) -0.0102(4) 0.108(5) Uani 1 1 d U . .
C68 C -0.2276(8) 0.6377(6) -0.0256(5) 0.128(8) Uani 1 1 d U . .
H68 H -0.2296 0.6359 -0.0419 0.154 Uiso 1 1 calc R . .
C69 C -0.2119(6) 0.6758(5) -0.0127(4) 0.109(7) Uani 1 1 d U . .
H69 H -0.2081 0.6991 -0.0207 0.130 Uiso 1 1 calc R . .
C70 C -0.2371(7) 0.7746(7) 0.0532(5) 0.146(11) Uani 1 1 d U . .
H70A H -0.2204 0.7774 0.0667 0.219 Uiso 1 1 calc R . .
H70B H -0.2637 0.7503 0.0549 0.219 Uiso 1 1 calc R . .
H70C H -0.2404 0.7984 0.0520 0.219 Uiso 1 1 calc R . .
C71 C -0.1475(4) 0.9168(5) 0.1341(2) 0.054(3) Uani 1 1 d U . .
C72 C -0.1840(4) 0.9005(5) 0.1491(3) 0.072(4) Uani 1 1 d U . .
C73 C -0.2103(6) 0.8582(6) 0.1501(3) 0.096(6) Uani 1 1 d U . .
H73 H -0.2059 0.8400 0.1411 0.115 Uiso 1 1 calc R . .
C74 C -0.2442(5) 0.8440(6) 0.1656(3) 0.101(6) Uani 1 1 d U . .
H74 H -0.2626 0.8158 0.1667 0.121 Uiso 1 1 calc R . .
N5 N -0.2505(5) 0.8692(4) 0.1784(2) 0.095(5) Uani 1 1 d U . .
C75 C -0.2252(5) 0.9081(6) 0.1776(3) 0.110(7) Uani 1 1 d U . .
H75 H -0.2295 0.9257 0.1873 0.132 Uiso 1 1 calc R . .
C76 C -0.1906(5) 0.9248(5) 0.1623(2) 0.071(4) Uani 1 1 d U . .
H76 H -0.1727 0.9531 0.1618 0.085 Uiso 1 1 calc R . .
C77 C -0.0324(5) 0.9218(5) 0.1473(2) 0.060(4) Uani 1 1 d U . .
H77A H -0.0258 0.9016 0.1414 0.090 Uiso 1 1 calc R . .
H77B H -0.0325 0.9213 0.1642 0.090 Uiso 1 1 calc R . .
H77C H -0.0120 0.9487 0.1419 0.090 Uiso 1 1 calc R . .
C78 C 0.0864(4) 0.8717(4) 0.0760(2) 0.052(3) Uani 1 1 d U . .
C79A C 0.1053(8) 0.8577(7) 0.0950(4) 0.041(6) Uiso 0.50 1 d PDU A 1
C80A C 0.0873(7) 0.8355(6) 0.1096(3) 0.029(5) Uiso 0.50 1 d PDU A 1
H80A H 0.0603 0.8289 0.1128 0.035 Uiso 0.50 1 calc PR A 1
C84 C -0.0007(5) 0.7791(5) 0.0283(3) 0.069(4) Uani 1 1 d U . .
H84A H -0.0296 0.7702 0.0293 0.104 Uiso 1 1 calc R . .
H84B H 0.0035 0.7564 0.0319 0.104 Uiso 1 1 calc R . .
H84C H 0.0090 0.7889 0.0127 0.104 Uiso 1 1 calc R . .
C85 C -0.5760(3) 0.6674(3) 0.06383(16) 0.0219(19) Uani 1 1 d U . .
C86 C -0.5639(3) 0.6487(3) 0.07998(17) 0.028(2) Uani 1 1 d U . .
H86 H -0.5546 0.6310 0.0752 0.033 Uiso 1 1 calc R . .
C87 C -0.5656(3) 0.6565(3) 0.10339(16) 0.028(2) Uani 1 1 d U . .
C88 C -0.5784(3) 0.6826(3) 0.11177(17) 0.031(2) Uiso 1 1 d U . .
C89 C -0.5897(3) 0.7013(3) 0.09611(16) 0.029(2) Uani 1 1 d U . .
H89 H -0.5980 0.7196 0.1013 0.035 Uiso 1 1 calc R . .
C90 C -0.5894(3) 0.6941(3) 0.07151(15) 0.0213(19) Uani 1 1 d U . .
C91 C -0.6009(3) 0.7176(3) 0.05542(16) 0.0241(19) Uani 1 1 d U . .
H91A H -0.6096 0.7032 0.0405 0.029 Uiso 1 1 calc R . .
H91B H -0.6241 0.7190 0.0620 0.029 Uiso 1 1 calc R . .
C92 C -0.5670(3) 0.7591(3) 0.05148(16) 0.0253(19) Uani 1 1 d U . .
C93 C -0.5628(3) 0.7880(3) 0.06685(17) 0.031(2) Uani 1 1 d U B .
H93 H -0.5811 0.7810 0.0794 0.037 Uiso 1 1 calc R . .
C94 C -0.5323(4) 0.8268(4) 0.06425(19) 0.047(3) Uani 1 1 d U . .
C95 C -0.5035(4) 0.8393(3) 0.0471(2) 0.046(3) Uani 1 1 d U B .
C96 C -0.5070(3) 0.8104(3) 0.0313(2) 0.037(2) Uani 1 1 d U . .
H96 H -0.4878 0.8174 0.0192 0.045 Uiso 1 1 calc R B .
C97 C -0.5399(3) 0.7699(3) 0.03344(19) 0.031(2) Uani 1 1 d U B .
C98 C -0.5164(3) 0.7223(3) 0.01902(16) 0.028(2) Uani 1 1 d U B .
C99 C -0.4754(4) 0.7421(4) 0.0130(2) 0.043(3) Uani 1 1 d U . .
H99 H -0.4645 0.7670 0.0049 0.052 Uiso 1 1 calc R . .
C100 C -0.4496(4) 0.7272(5) 0.0183(2) 0.056(3) Uani 1 1 d U . .
C101 C -0.4640(4) 0.6903(4) 0.0276(2) 0.049(3) Uani 1 1 d U . .
C102 C -0.5047(4) 0.6685(4) 0.0340(2) 0.038(2) Uani 1 1 d U . .
H102 H -0.5146 0.6430 0.0414 0.046 Uiso 1 1 calc R . .
C103 C -0.5308(3) 0.6832(3) 0.02994(17) 0.031(2) Uani 1 1 d U . .
C104 C -0.5743(3) 0.6581(3) 0.03862(17) 0.028(2) Uani 1 1 d U . .
H10A H -0.5922 0.6646 0.0295 0.033 Uiso 1 1 calc R . .
H10B H -0.5838 0.6289 0.0367 0.033 Uiso 1 1 calc R . .
C105 C -0.5789(4) 0.6061(4) 0.13102(19) 0.039(2) Uani 1 1 d U . .
C106 C -0.5579(4) 0.5918(5) 0.14599(18) 0.050(3) Uani 1 1 d U . .
C107 C -0.5159(5) 0.6073(5) 0.1475(2) 0.065(4) Uani 1 1 d U . .
H107 H -0.4981 0.6296 0.1381 0.078 Uiso 1 1 calc R . .
C108 C -0.5011(6) 0.5915(7) 0.1615(3) 0.100(6) Uani 1 1 d U . .
H108 H -0.4726 0.6024 0.1616 0.120 Uiso 1 1 calc R . .
C109 C -0.5623(5) 0.5479(4) 0.1775(2) 0.055(3) Uani 1 1 d U . .
H109 H -0.5774 0.5299 0.1896 0.066 Uiso 1 1 calc R . .
C110 C -0.5829(4) 0.5599(4) 0.16200(18) 0.050(3) Uani 1 1 d U . .
H110 H -0.6115 0.5477 0.1621 0.060 Uiso 1 1 calc R . .
C111 C -0.5899(5) 0.7156(4) 0.14300(18) 0.048(3) Uani 1 1 d U . .
H11A H -0.5767 0.7402 0.1336 0.073 Uiso 1 1 calc R . .
H11B H -0.5821 0.7225 0.1592 0.073 Uiso 1 1 calc R . .
H11C H -0.6193 0.7031 0.1416 0.073 Uiso 1 1 calc R . .
C112 C -0.5421(4) 0.8810(4) 0.07461(19) 0.040(2) Uani 1 1 d U . .
C113 C -0.5272(4) 0.9166(4) 0.0904(2) 0.054(3) Uani 1 1 d U B .
C114 C -0.5050(6) 0.9200(5) 0.1083(3) 0.074(4) Uani 1 1 d U . .
H114 H -0.4986 0.8998 0.1123 0.088 Uiso 1 1 calc R B .
C115 C -0.4902(6) 0.9583(5) 0.1222(3) 0.083(5) Uani 1 1 d U B .
H115 H -0.4722 0.9631 0.1347 0.100 Uiso 1 1 calc R . .
C116 C -0.5241(5) 0.9784(5) 0.0993(3) 0.079(4) Uani 1 1 d U B .
H116 H -0.5296 0.9995 0.0958 0.094 Uiso 1 1 calc R . .
C117 C -0.5394(5) 0.9453(5) 0.0861(3) 0.073(4) Uani 1 1 d U . .
H117 H -0.5580 0.9412 0.0741 0.088 Uiso 1 1 calc R B .
C119 C -0.3816(4) 0.7691(5) 0.0270(3) 0.065(3) Uani 1 1 d DU . .
C120 C -0.3395(4) 0.7880(6) 0.0153(3) 0.076(4) Uani 1 1 d DU . .
C121 C -0.3323(5) 0.7862(5) -0.0065(3) 0.069(4) Uani 1 1 d U . .
H121 H -0.3540 0.7715 -0.0169 0.083 Uiso 1 1 calc R . .
C122 C -0.2932(5) 0.8055(5) -0.0142(4) 0.086(5) Uani 1 1 d U . .
H122 H -0.2880 0.8001 -0.0295 0.103 Uiso 1 1 calc R . .
N9 N -0.2620(4) 0.8315(5) -0.0014(3) 0.106(5) Uani 1 1 d U . .
C123 C -0.2694(6) 0.8290(9) 0.0209(5) 0.150(11) Uani 1 1 d U . .
H123 H -0.2480 0.8392 0.0318 0.180 Uiso 1 1 calc R . .
C124 C -0.3088(5) 0.8113(8) 0.0278(4) 0.130(9) Uani 1 1 d DU . .
H124 H -0.3140 0.8167 0.0430 0.156 Uiso 1 1 calc R . .
C125 C -0.4510(5) 0.6394(5) 0.0428(3) 0.071(4) Uani 1 1 d U . .
H12A H -0.4668 0.6385 0.0563 0.107 Uiso 1 1 calc R . .
H12B H -0.4276 0.6372 0.0478 0.107 Uiso 1 1 calc R . .
H12C H -0.4679 0.6168 0.0325 0.107 Uiso 1 1 calc R . .
C126 C 0.0697(13) 0.8840(13) -0.0985(6) 0.205(15) Uiso 1 1 d U . .
H12D H 0.0541 0.8843 -0.0851 0.307 Uiso 1 1 calc R . .
H12E H 0.0513 0.8652 -0.1101 0.307 Uiso 1 1 calc R . .
H12F H 0.0848 0.9112 -0.1051 0.307 Uiso 1 1 calc R . .
C127 C 0.1219(8) 0.9059(8) -0.0714(4) 0.130(8) Uiso 1 1 d U . .
H12G H 0.1191 0.9279 -0.0782 0.195 Uiso 1 1 calc R . .
H12H H 0.1505 0.9154 -0.0682 0.195 Uiso 1 1 calc R . .
H12I H 0.1064 0.8970 -0.0570 0.195 Uiso 1 1 calc R . .
C128 C -0.5760(6) 0.5599(6) 0.2572(3) 0.086(5) Uiso 1 1 d U . .
H12J H -0.6001 0.5485 0.2474 0.130 Uiso 1 1 calc R . .
H12K H -0.5734 0.5835 0.2654 0.130 Uiso 1 1 calc R . .
H12L H -0.5786 0.5395 0.2684 0.130 Uiso 1 1 calc R . .
C129 C -0.5388(8) 0.6084(8) 0.2255(4) 0.128(8) Uiso 1 1 d U . .
H12M H -0.5535 0.5963 0.2112 0.191 Uiso 1 1 calc R . .
H12N H -0.5120 0.6313 0.2218 0.191 Uiso 1 1 calc R . .
H12O H -0.5539 0.6179 0.2348 0.191 Uiso 1 1 calc R . .
C131 C -0.4439(12) 1.1307(12) 0.0717(6) 0.206(4) Uiso 1 1 d DU . .
H13A H -0.4274 1.1219 0.0632 0.309 Uiso 1 1 calc R . .
H13B H -0.4264 1.1538 0.0815 0.309 Uiso 1 1 calc R . .
H13C H -0.4581 1.1387 0.0607 0.309 Uiso 1 1 calc R . .
C132 C -0.5421(4) 0.7401(3) 0.01400(16) 0.031(2) Uani 1 1 d U . .
H13D H -0.5705 0.7181 0.0123 0.037 Uiso 1 1 calc R B .
H13E H -0.5336 0.7549 -0.0008 0.037 Uiso 1 1 calc R . .
C130 C -0.4756(13) 1.1204(12) 0.1069(6) 0.206(4) Uiso 1 1 d DU . .
H13F H -0.5029 1.1111 0.1129 0.309 Uiso 1 1 calc R . .
H13G H -0.4645 1.1479 0.1007 0.309 Uiso 1 1 calc R . .
H13H H -0.4583 1.1205 0.1193 0.309 Uiso 1 1 calc R . .
O30 O -0.4632(10) 1.0753(9) 0.1051(4) 0.206(4) Uiso 1 1 d DU . .
S3 S -0.4777(4) 1.0926(4) 0.0880(2) 0.206(4) Uiso 1 1 d DU . .
Br9 Br -0.3267(4) 0.7506(6) -0.0660(2) 0.191(7) Uani 0.25 1 d P . .
Br8 Br 0.1130(10) 0.6787(7) -0.1517(8) 0.174(16) Uani 0.10 1 d P . .
Br10 Br 0.0076(6) 0.6564(6) -0.0092(3) 0.131(6) Uiso 0.15 1 d P . .
S34 S -0.3083(4) 0.6586(4) 0.0773(2) 0.102(3) Uiso 0.50 1 d PU . .
C134 C -0.3200(9) 0.6210(9) 0.1007(5) 0.061(7) Uiso 0.50 1 d PDU . .
H44A H -0.3434 0.6177 0.1096 0.091 Uiso 0.50 1 calc PR . .
H44B H -0.2966 0.6306 0.1110 0.091 Uiso 0.50 1 calc PR . .
H44C H -0.3262 0.5950 0.0940 0.091 Uiso 0.50 1 calc PR . .
O45 O -0.3428(14) 0.6474(14) 0.0634(8) 0.166(14) Uiso 0.50 1 d PU . .
C133 C -0.2794(16) 0.6458(17) 0.0716(8) 0.138(17) Uiso 0.50 1 d PDU . .
H13I H -0.2633 0.6612 0.0582 0.207 Uiso 0.50 1 calc PR . .
H13J H -0.2940 0.6169 0.0678 0.207 Uiso 0.50 1 calc PR . .
H13K H -0.2616 0.6506 0.0848 0.207 Uiso 0.50 1 calc PR . .
C18A C -0.4309(7) 0.897(2) 0.0471(15) 0.21(3) Uiso 0.50 1 d PDU B 1
H18A H -0.4187 0.9264 0.0494 0.318 Uiso 0.50 1 calc PR B 1
H18B H -0.4216 0.8920 0.0324 0.318 Uiso 0.50 1 calc PR B 1
H18C H -0.4229 0.8856 0.0598 0.318 Uiso 0.50 1 calc PR B 1
C18B C -0.4424(10) 0.8932(12) 0.0301(6) 0.087(10) Uiso 0.50 1 d PDU B 2
H18D H -0.4202 0.9196 0.0351 0.131 Uiso 0.50 1 calc PR B 2
H18E H -0.4523 0.8961 0.0151 0.131 Uiso 0.50 1 calc PR B 2
H18F H -0.4326 0.8740 0.0289 0.131 Uiso 0.50 1 calc PR B 2
N6A N 0.1424(8) 0.8269(8) 0.1207(4) 0.061(6) Uiso 0.50 1 d PDU . 1
N6B N 0.1361(6) 0.8119(6) 0.1135(3) 0.040(4) Uiso 0.50 1 d PDU . 2
C82A C 0.1612(9) 0.8496(9) 0.1042(5) 0.053(6) Uiso 0.50 1 d PDU A 1
H82A H 0.1877 0.8551 0.1004 0.064 Uiso 0.50 1 calc PR A 1
C82B C 0.1544(9) 0.8347(8) 0.0954(4) 0.048(6) Uiso 0.50 1 d PDU A 2
H82B H 0.1795 0.8368 0.0914 0.057 Uiso 0.50 1 calc PR A 2
C81A C 0.1071(7) 0.8176(7) 0.1232(4) 0.038(5) Uiso 0.50 1 d PDU A 1
H81A H 0.0914 0.7978 0.1344 0.046 Uiso 0.50 1 calc PR A 1
C81B C 0.0978(12) 0.8016(11) 0.1165(6) 0.088(10) Uiso 0.50 1 d PDU A 2
H81B H 0.0828 0.7801 0.1270 0.105 Uiso 0.50 1 calc PR A 2
C83A C 0.1433(9) 0.8657(9) 0.0920(5) 0.058(7) Uiso 0.50 1 d PDU A 1
H83A H 0.1587 0.8844 0.0802 0.070 Uiso 0.50 1 calc PR A 1
C83B C 0.1427(10) 0.8545(10) 0.0824(5) 0.065(7) Uiso 0.50 1 d PDU A 2
H83B H 0.1583 0.8719 0.0701 0.078 Uiso 0.50 1 calc PR A 2
C80B C 0.0778(9) 0.8178(8) 0.1066(4) 0.055(7) Uiso 0.50 1 d PDU A 2
H80B H 0.0511 0.8105 0.1111 0.066 Uiso 0.50 1 calc PR A 2
C79B C 0.0979(7) 0.8454(7) 0.0898(4) 0.032(5) Uiso 0.50 1 d PDU A 2
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'
N N 0.0311 0.0180 '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'
Cu Cu -1.9646 0.5888 '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'
S S 0.3331 0.5567 '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
N1 Cu1 N3 175.9(4) . 18_554
N1 Cu1 O28 93.8(4) . .
N3 Cu1 O28 90.2(4) 18_554 .
N1 Cu1 Br2 89.1(3) . .
N3 Cu1 Br2 91.6(4) 18_554 .
O28 Cu1 Br2 94.7(3) . .
N1 Cu1 Br1 88.4(3) . .
N3 Cu1 Br1 90.3(4) 18_554 .
O28 Cu1 Br1 95.1(3) . .
Br2 Cu1 Br1 170.06(12) . .
N7 Cu2 N6B 177.0(7) . 13_465
N7 Cu2 N6A 161.5(8) . 13_465
N6B Cu2 N6A 18.4(7) 13_465 13_465
N7 Cu2 O29 90.3(5) . .
N6B Cu2 O29 92.2(6) 13_465 .
N6A Cu2 O29 101.4(7) 13_465 .
N7 Cu2 Br4 94.7(5) . .
N6B Cu2 Br4 83.4(6) 13_465 .
N6A Cu2 Br4 98.4(7) 13_465 .
O29 Cu2 Br4 95.0(3) . .
N7 Cu2 Br3 87.8(5) . .
N6B Cu2 Br3 93.5(6) 13_465 .
N6A Cu2 Br3 76.4(7) 13_465 .
O29 Cu2 Br3 98.9(3) . .
Br4 Cu2 Br3 165.90(16) . .
N5 Cu3 N8 172.9(8) 15_565 .
N5 Cu3 O31 89.3(6) 15_565 .
N8 Cu3 O31 84.7(7) . .
N5 Cu3 O30 86.3(8) 15_565 .
N8 Cu3 O30 96.4(8) . .
O31 Cu3 O30 79.7(9) . .
N5 Cu3 Br5 92.9(6) 15_565 .
N8 Cu3 Br5 92.7(6) . .
O31 Cu3 Br5 174.0(3) . .
O30 Cu3 Br5 105.9(8) . .
O28 S1 C127 106.4(11) . .
O28 S1 C126 108.7(13) . .
C127 S1 C126 85.7(16) . .
O29 S2 C129 114.4(10) . .
O29 S2 C128 108.9(8) . .
C129 S2 C128 94.6(12) . .
C22 O2 C3 115.6(8) . .
C28 O3 C4 121.5(10) . .
C29 O5 C10 115.2(9) . .
C11 O6 C35 114.2(9) . .
C17 O8 C36 117.4(8) . .
C18 O9 C42 115.9(9) . .
C64 O11 C45 115.4(12) . .
C46 O12 C70 118.7(12) . .
C71 O14 C52 117.4(10) . .
C53 O15 C77 115.5(10) . .
C78 O17 C59 115.2(9) . .
C60 O18 C84 116.6(10) . .
C105 O20 C87 115.1(8) . .
C88 O21 C111 114.3(8) . .
C112 O23 C94 114.9(9) . .
C95 O24 C18B 121(2) . .
C95 O24 C18A 130(4) . .
C18B O24 C18A 43(3) . .
C100 O26 C119 114.1(11) . .
C125 O27 C101 120.7(11) . .
S1 O28 Cu1 125.9(6) . .
S2 O29 Cu2 125.8(6) . .
C26 N1 C25 116.3(10) . .
C26 N1 Cu1 123.0(8) . .
C25 N1 Cu1 120.7(8) . .
C32 N2 C33 115.7(12) . .
C39 N3 C40 118.7(10) . .
C39 N3 Cu1 121.2(8) . 17_444
C40 N3 Cu1 119.8(8) . 17_444
C109 N7 C108 118.1(12) . .
C109 N7 Cu2 120.0(10) . .
C108 N7 Cu2 121.1(11) . .
C115 N8 C116 122.1(14) . .
C115 N8 Cu3 123.0(14) . .
C116 N8 Cu3 114.6(11) . .
C6 C1 C2 116.2(9) . .
C6 C1 C21 126.6(8) . .
C2 C1 C21 117.1(9) . .
C3 C2 C1 121.5(10) . .
C4 C3 C2 121.0(9) . .
C4 C3 O2 121.2(9) . .
C2 C3 O2 117.8(10) . .
C3 C4 O3 116.5(10) . .
C3 C4 C5 120.2(10) . .
O3 C4 C5 123.2(11) . .
C6 C5 C4 117.9(10) . .
C1 C6 C5 123.1(9) . .
C1 C6 C7 121.1(9) . .
C5 C6 C7 115.6(9) . .
C6 C7 C8 114.1(7) . .
C9 C8 C13 117.6(9) . .
C9 C8 C7 120.4(9) . .
C13 C8 C7 121.7(8) . .
C10 C9 C8 122.9(10) . .
C9 C10 O5 120.6(10) . .
C9 C10 C11 119.0(10) . .
O5 C10 C11 120.2(9) . .
C12 C11 O6 127.0(11) . .
C12 C11 C10 120.1(10) . .
O6 C11 C10 112.6(9) . .
C11 C12 C13 122.6(10) . .
C12 C13 C8 117.4(9) . .
C12 C13 C14 119.0(9) . .
C8 C13 C14 123.6(8) . .
C13 C14 C15 109.0(8) . .
C16 C15 C20 118.9(9) . .
C16 C15 C14 118.8(8) . .
C20 C15 C14 122.4(8) . .
C17 C16 C15 123.2(9) . .
C16 C17 O8 120.3(9) . .
C16 C17 C18 119.7(9) . .
O8 C17 C18 120.0(8) . .
O9 C18 C17 115.5(9) . .
O9 C18 C19 126.6(9) . .
C17 C18 C19 117.9(9) . .
C20 C19 C18 123.0(9) . .
C19 C20 C15 117.3(8) . .
C19 C20 C21 119.0(8) . .
C15 C20 C21 123.7(8) . .
C20 C21 C1 112.2(8) . .
O1 C22 O2 124.7(10) . .
O1 C22 C23 125.1(11) . .
O2 C22 C23 110.1(10) . .
C27 C23 C24 116.9(10) . .
C27 C23 C22 119.9(11) . .
C24 C23 C22 123.0(11) . .
C25 C24 C23 121.8(12) . .
C24 C25 N1 120.8(11) . .
N1 C26 C27 123.4(12) . .
C23 C27 C26 120.7(11) . .
O4 C29 O5 126.9(11) . .
O4 C29 C30 120.0(12) . .
O5 C29 C30 113.1(11) . .
C31 C30 C34 121.9(13) . .
C31 C30 C29 119.7(13) . .
C34 C30 C29 118.2(12) . .
C30 C31 C32 115.2(14) . .
N2 C32 C31 127.5(14) . .
C34 C33 N2 122.2(14) . .
C30 C34 C33 117.0(14) . .
O7 C36 O8 123.2(10) . .
O7 C36 C37 125.0(10) . .
O8 C36 C37 111.7(9) . .
C41 C37 C38 118.9(10) . .
C41 C37 C36 120.7(10) . .
C38 C37 C36 120.3(10) . .
C39 C38 C37 116.9(12) . .
N3 C39 C38 122.4(12) . .
C41 C40 N3 121.1(12) . .
C40 C41 C37 121.7(12) . .
C48 C43 C44 115.9(11) . .
C48 C43 C63 124.8(10) . .
C44 C43 C63 119.2(10) . .
C43 C44 C45 120.9(11) . .
C46 C45 O11 119.7(13) . .
C46 C45 C44 123.5(12) . .
O11 C45 C44 116.3(12) . .
C45 C46 O12 120.2(13) . .
C45 C46 C47 117.9(12) . .
O12 C46 C47 121.8(13) . .
C46 C47 C48 120.1(11) . .
C43 C48 C47 121.5(11) . .
C43 C48 C49 124.5(10) . .
C47 C48 C49 114.0(10) . .
C50 C49 C48 111.4(9) . .
C51 C50 C55 117.0(9) . .
C51 C50 C49 120.1(10) . .
C55 C50 C49 122.8(9) . .
C52 C51 C50 121.5(11) . .
C53 C52 C51 122.9(11) . .
C53 C52 O14 120.8(10) . .
C51 C52 O14 116.3(10) . .
C52 C53 C54 119.9(10) . .
C52 C53 O15 116.0(10) . .
C54 C53 O15 124.0(10) . .
C53 C54 C55 118.0(10) . .
C54 C55 C50 120.3(9) . .
C54 C55 C56 117.9(9) . .
C50 C55 C56 121.7(8) . .
C55 C56 C57 110.9(8) . .
C58 C57 C62 120.2(10) . .
C58 C57 C56 117.1(9) . .
C62 C57 C56 122.6(9) . .
C59 C58 C57 120.3(10) . .
C58 C59 C60 123.4(10) . .
C58 C59 O17 120.8(10) . .
C60 C59 O17 115.7(10) . .
O18 C60 C61 125.5(11) . .
O18 C60 C59 117.2(10) . .
C61 C60 C59 117.0(11) . .
C60 C61 C62 121.4(11) . .
C57 C62 C61 117.3(10) . .
C57 C62 C63 124.7(9) . .
C61 C62 C63 117.9(9) . .
C43 C63 C62 111.5(8) . .
O10 C64 O11 123.6(14) . .
O10 C64 C65 124.2(16) . .
O11 C64 C65 112.1(15) . .
C69 C65 C66 118.6(16) . .
C69 C65 C64 122.1(16) . .
C66 C65 C64 119.3(18) . .
C67 C66 C65 119(2) . .
N4 C67 C66 126.2(18) . .
C67 N4 C68 119.6(14) . .
C69 C68 N4 113(2) . .
C65 C69 C68 123.1(18) . .
O13 C71 O14 124.5(12) . .
O13 C71 C72 122.0(14) . .
O14 C71 C72 112.4(13) . .
C76 C72 C73 120.0(14) . .
C76 C72 C71 120.9(15) . .
C73 C72 C71 118.9(15) . .
C72 C73 C74 116.6(17) . .
N5 C74 C73 122.0(17) . .
C75 N5 C74 120.4(16) . .
C75 N5 Cu3 122.3(14) . 14_345
C74 N5 Cu3 117.3(12) . 14_345
N5 C75 C76 120.9(18) . .
C72 C76 C75 120.1(16) . .
O16 C78 O17 125.5(11) . .
O16 C78 C79B 130.2(15) . .
O17 C78 C79B 103.1(13) . .
O16 C78 C79A 126.9(15) . .
O17 C78 C79A 107.0(14) . .
C79B C78 C79A 19.0(10) . .
C80A C79A C83A 117(3) . .
C80A C79A C78 124(2) . .
C83A C79A C78 118(2) . .
C79A C80A C81A 119(2) . .
C86 C85 C90 119.2(9) . .
C86 C85 C104 117.8(9) . .
C90 C85 C104 122.9(9) . .
C85 C86 C87 118.9(9) . .
C86 C87 C88 124.0(9) . .
C86 C87 O20 116.4(8) . .
C88 C87 O20 119.4(8) . .
C89 C88 O21 126.5(9) . .
C89 C88 C87 117.3(9) . .
O21 C88 C87 116.2(9) . .
C88 C89 C90 121.8(9) . .
C85 C90 C89 118.7(9) . .
C85 C90 C91 123.4(8) . .
C89 C90 C91 117.7(8) . .
C92 C91 C90 112.0(8) . .
C93 C92 C97 119.1(10) . .
C93 C92 C91 116.9(10) . .
C97 C92 C91 124.0(9) . .
C94 C93 C92 120.0(11) . .
C93 C94 C95 123.8(11) . .
C93 C94 O23 120.1(12) . .
C95 C94 O23 115.9(11) . .
O24 C95 C94 117.6(12) . .
O24 C95 C96 125.1(13) . .
C94 C95 C96 117.4(11) . .
C95 C96 C97 119.0(11) . .
C92 C97 C96 120.7(10) . .
C92 C97 C132 124.4(9) . .
C96 C97 C132 114.9(10) . .
C99 C98 C103 114.2(10) . .
C99 C98 C132 121.6(10) . .
C103 C98 C132 124.3(9) . .
C100 C99 C98 123.3(11) . .
C101 C100 O26 120.8(12) . .
C101 C100 C99 121.0(11) . .
O26 C100 C99 117.2(12) . .
C100 C101 C102 119.0(11) . .
C100 C101 O27 119.8(11) . .
C102 C101 O27 121.2(12) . .
C103 C102 C101 121.4(11) . .
C102 C103 C98 120.8(10) . .
C102 C103 C104 117.8(10) . .
C98 C103 C104 121.4(9) . .
C85 C104 C103 109.4(8) . .
O19 C105 O20 122.7(10) . .
O19 C105 C106 130.0(12) . .
O20 C105 C106 107.2(10) . .
C107 C106 C110 116.6(11) . .
C107 C106 C105 127.1(12) . .
C110 C106 C105 116.2(12) . .
C108 C107 C106 120.8(15) . .
C107 C108 N7 124.0(16) . .
N7 C109 C110 123.4(13) . .
C109 C110 C106 116.2(13) . .
O22 C112 O23 123.8(10) . .
O22 C112 C113 125.5(12) . .
O23 C112 C113 110.7(10) . .
C114 C113 C117 120.9(13) . .
C114 C113 C112 120.8(13) . .
C117 C113 C112 118.3(12) . .
C113 C114 C115 115.6(15) . .
N8 C115 C114 122.9(16) . .
C117 C116 N8 119.5(16) . .
C116 C117 C113 118.4(15) . .
O25 C119 O26 126.4(12) . .
O25 C119 C120 125.5(14) . .
O26 C119 C120 107.7(12) . .
C124 C120 C121 116.1(16) . .
C124 C120 C119 116.7(16) . .
C121 C120 C119 126.7(14) . .
C120 C121 C122 119.6(17) . .
N9 C122 C121 123.0(18) . .
C123 N9 C122 114.6(17) . .
N9 C123 C124 118(2) . .
C120 C124 C123 125(2) . .
C98 C132 C97 112.6(8) . .
S3 O30 Cu3 147(2) . .
O30 S3 C130 86(2) . .
O30 S3 C131 119(2) . .
C130 S3 C131 93.0(19) . .
O45 S34 C133 121(3) . .
O45 S34 C134 111(2) . .
C133 S34 C134 81(2) . .
C81A N6A C82A 117(3) . .
C81A N6A Cu2 121(2) . 13_465
C82A N6A Cu2 118(2) . 13_465
C82B N6B C81B 116(3) . .
C82B N6B Cu2 121.7(18) . 13_465
C81B N6B Cu2 122(2) . 13_465
N6A C82A C83A 118(3) . .
C83B C82B N6B 129(3) . .
N6A C81A C80A 123(2) . .
N6B C81B C80B 128(4) . .
C82A C83A C79A 125(3) . .
C82B C83B C79B 111(3) . .
C81B C80B C79B 116(3) . .
C80B C79B C78 131(2) . .
C80B C79B C83B 119(2) . .
C78 C79B C83B 110(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.476(3) .
Br2 Cu1 2.453(3) .
Br3 Cu2 2.490(4) .
Br4 Cu2 2.447(4) .
Br5 Cu3 2.528(6) .
O31 Cu3 2.276(18) .
Cu1 N1 1.987(9) .
Cu1 N3 1.993(10) 18_554
Cu1 O28 2.263(9) .
Cu2 N7 1.994(11) .
Cu2 N6B 2.02(2) 13_465
Cu2 N6A 2.05(3) 13_465
Cu2 O29 2.251(10) .
Cu3 N5 1.953(14) 15_565
Cu3 N8 2.011(12) .
Cu3 O30 2.29(3) .
S1 O28 1.489(11) .
S1 C127 1.64(3) .
S1 C126 1.80(4) .
S2 O29 1.497(11) .
S2 C129 1.65(3) .
S2 C128 1.733(19) .
O1 C22 1.206(14) .
O2 C22 1.369(14) .
O2 C3 1.397(12) .
O3 C28 1.325(17) .
O3 C4 1.370(14) .
O4 C29 1.208(15) .
O5 C29 1.277(15) .
O5 C10 1.407(13) .
O6 C11 1.421(15) .
O6 C35 1.437(17) .
O7 C36 1.205(14) .
O8 C17 1.377(12) .
O8 C36 1.380(14) .
O9 C18 1.373(12) .
O9 C42 1.425(15) .
O10 C64 1.200(19) .
O11 C64 1.349(19) .
O11 C45 1.410(16) .
O12 C46 1.360(17) .
O12 C70 1.46(2) .
O13 C71 1.235(17) .
O14 C71 1.281(17) .
O14 C52 1.442(15) .
O15 C53 1.410(13) .
O15 C77 1.447(18) .
O16 C78 1.165(15) .
O17 C78 1.365(16) .
O17 C59 1.442(14) .
O18 C60 1.363(15) .
O18 C84 1.456(17) .
O19 C105 1.200(14) .
O20 C105 1.349(14) .
O20 C87 1.444(12) .
O21 C88 1.359(12) .
O21 C111 1.458(14) .
O22 C112 1.160(13) .
O23 C112 1.362(16) .
O23 C94 1.432(14) .
O24 C95 1.347(15) .
O24 C18B 1.440(19) .
O24 C18A 1.45(2) .
O25 C119 1.187(17) .
O26 C100 1.376(15) .
O26 C119 1.395(18) .
O27 C125 1.366(18) .
O27 C101 1.401(16) .
N1 C26 1.291(16) .
N1 C25 1.413(17) .
N2 C32 1.225(19) .
N2 C33 1.40(2) .
N3 C39 1.318(17) .
N3 C40 1.402(16) .
N3 Cu1 1.993(10) 17_444
N7 C109 1.303(19) .
N7 C108 1.36(2) .
N8 C115 1.15(2) .
N8 C116 1.41(2) .
C1 C6 1.368(14) .
C1 C2 1.431(14) .
C1 C21 1.498(13) .
C2 C3 1.397(16) .
C3 C4 1.332(16) .
C4 C5 1.432(16) .
C5 C6 1.411(16) .
C6 C7 1.544(13) .
C7 C8 1.548(14) .
C8 C9 1.401(15) .
C8 C13 1.419(14) .
C9 C10 1.298(16) .
C10 C11 1.456(17) .
C11 C12 1.273(16) .
C12 C13 1.416(15) .
C13 C14 1.493(14) .
C14 C15 1.539(14) .
C15 C16 1.385(14) .
C15 C20 1.404(14) .
C16 C17 1.344(14) .
C17 C18 1.390(15) .
C18 C19 1.393(14) .
C19 C20 1.387(13) .
C20 C21 1.481(13) .
C22 C23 1.495(15) .
C23 C27 1.347(18) .
C23 C24 1.367(17) .
C24 C25 1.320(17) .
C26 C27 1.366(17) .
C29 C30 1.554(17) .
C30 C31 1.35(2) .
C30 C34 1.359(18) .
C31 C32 1.40(2) .
C33 C34 1.37(2) .
C36 C37 1.467(16) .
C37 C41 1.363(17) .
C37 C38 1.421(18) .
C38 C39 1.413(17) .
C40 C41 1.326(17) .
C43 C48 1.382(17) .
C43 C44 1.410(17) .
C43 C63 1.441(17) .
C44 C45 1.43(2) .
C45 C46 1.31(2) .
C46 C47 1.406(19) .
C47 C48 1.453(18) .
C48 C49 1.504(17) .
C49 C50 1.503(15) .
C50 C51 1.368(16) .
C50 C55 1.445(15) .
C51 C52 1.352(16) .
C52 C53 1.341(17) .
C53 C54 1.404(17) .
C54 C55 1.408(14) .
C55 C56 1.506(15) .
C56 C57 1.536(15) .
C57 C58 1.359(15) .
C57 C62 1.395(15) .
C58 C59 1.343(17) .
C59 C60 1.377(17) .
C60 C61 1.364(17) .
C61 C62 1.433(16) .
C62 C63 1.562(15) .
C64 C65 1.44(2) .
C65 C69 1.39(3) .
C65 C66 1.42(2) .
C66 C67 1.35(3) .
C67 N4 1.33(3) .
N4 C68 1.49(3) .
C68 C69 1.47(3) .
C71 C72 1.49(2) .
C72 C76 1.32(2) .
C72 C73 1.42(3) .
C73 C74 1.44(2) .
C74 N5 1.33(2) .
N5 C75 1.31(2) .
N5 Cu3 1.953(14) 14_345
C75 C76 1.45(2) .
C78 C79B 1.51(3) .
C78 C79A 1.55(3) .
C79A C80A 1.15(3) .
C79A C83A 1.34(4) .
C80A C81A 1.47(3) .
C85 C86 1.388(15) .
C85 C90 1.423(14) .
C85 C104 1.513(14) .
C86 C87 1.397(14) .
C87 C88 1.398(15) .
C88 C89 1.350(15) .
C89 C90 1.453(14) .
C90 C91 1.503(14) .
C91 C92 1.481(15) .
C92 C93 1.364(15) .
C92 C97 1.381(16) .
C93 C94 1.359(18) .
C94 C95 1.377(19) .
C95 C96 1.389(18) .
C96 C97 1.429(16) .
C97 C132 1.573(15) .
C98 C99 1.402(16) .
C98 C103 1.454(16) .
C98 C132 1.475(16) .
C99 C100 1.397(19) .
C100 C101 1.34(2) .
C101 C102 1.396(18) .
C102 C103 1.389(16) .
C103 C104 1.529(16) .
C105 C106 1.458(17) .
C106 C107 1.41(2) .
C106 C110 1.448(19) .
C107 C108 1.30(2) .
C109 C110 1.410(18) .
C112 C113 1.495(17) .
C113 C114 1.30(2) .
C113 C117 1.41(2) .
C114 C115 1.51(2) .
C116 C117 1.33(2) .
C119 C120 1.548(19) .
C120 C124 1.28(2) .
C120 C121 1.30(2) .
C121 C122 1.37(2) .
C122 N9 1.33(2) .
N9 C123 1.32(3) .
C123 C124 1.37(3) .
C131 S3 1.68(3) .
C130 S3 1.50(3) .
O30 S3 1.44(2) .
S34 O45 1.41(5) .
S34 C133 1.45(5) .
S34 C134 1.86(3) .
N6A C81A 1.22(3) .
N6A C82A 1.25(3) .
N6A Cu2 2.05(3) 13_465
N6B C82B 1.32(3) .
N6B C81B 1.32(5) .
N6B Cu2 2.01(2) 13_465
C82A C83A 1.33(4) .
C82B C83B 1.30(4) .
C81B C80B 1.33(5) .
C83B C79B 1.63(4) .
C80B C79B 1.36(4) .
