#------------------------------------------------------------------------------
#$Date: 2019-11-23 00:51:38 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/62/4346277.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_4346277
loop_
_publ_author_name
'Takahashi, Kiyonori'
'Hoshino, Norihisa'
'Takeda, Takashi'
'Noro, Shin-Ichiro'
'Nakamura, Takayoshi'
'Takeda, Sadamu'
'Akutagawa, Tomoyuki'
_publ_section_title
;
 Structural flexibilities and gas adsorption properties of one-dimensional
 copper(II) polymers with paddle-wheel units by modification of benzoate
 ligands.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9423
_journal_page_last               9431
_journal_paper_doi               10.1021/acs.inorgchem.5b01168
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C16 H10 Br2 Cu N O4'
_chemical_formula_sum            'C16 H10 Br2 Cu N O4'
_chemical_formula_weight         503.61
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   18.4317(4)
_cell_length_b                   18.4317(4)
_cell_length_c                   19.5866(4)
_cell_measurement_reflns_used    8919
_cell_measurement_temperature    112
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      3.29
_cell_volume                     6654.1(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      112
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38255
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.676
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3904.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         6.340
_refine_diff_density_min         -0.990
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2946 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.48(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6102
_refine_ls_number_restraints     127
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1970P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2773
_reflns_number_gt                4101
_reflns_number_total             6102
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic5b01168_si_002.cif
_cod_data_source_block           pBrBACuPz4
_cod_original_cell_volume        6654.1(3)
_cod_database_code               4346277
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +Y,-X,-Z
3 -X,-Y,+Z
4 -Y,+X,-Z
5 1/2+X,1/2+Y,1/2+Z
6 1/2+Y,1/2-X,1/2-Z
7 1/2-X,1/2-Y,1/2+Z
8 1/2-Y,1/2+X,1/2-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Br1 Br 0.06282(9) 0.67779(12) -0.00037(10) 0.0622(6) Uani 1.0 8 d .
Br2 Br 0.09749(9) 0.74265(8) 0.50551(10) 0.0558(6) Uani 1.0 8 d .
Br3 Br 0.56273(9) 0.67727(12) 0.25060(10) 0.0642(6) Uani 1.0 8 d .
Br4 Br 0.59718(9) 0.74192(8) 0.74381(10) 0.0548(5) Uani 1.0 8 d .
Cu1 Cu 0.5000 0.5000 0.06758(12) 0.0248(6) Uani 1.0 4 d .
Cu2 Cu 0.5000 0.5000 0.43331(13) 0.0330(7) Uani 1.0 4 d .
Cu3 Cu 1.0000 0.5000 0.31700(12) 0.0247(6) Uani 1.0 4 d .
Cu4 Cu 1.0000 0.5000 0.68256(13) 0.0327(7) Uani 1.0 4 d .
O1 O 0.4025(5) 0.5386(5) 0.0605(4) 0.030(2) Uani 1.0 8 d .
O2 O 0.3982(5) 0.5372(5) -0.0549(5) 0.035(3) Uani 1.0 8 d .
O3 O 0.4071(6) 0.5540(8) 0.4437(5) 0.070(3) Uani 1.0 8 d .
O4 O 0.4071(7) 0.5485(8) 0.5552(6) 0.075(4) Uani 1.0 8 d .
O5 O 0.9028(5) 0.5387(6) 0.3054(4) 0.032(3) Uani 1.0 8 d .
O6 O 1.0357(6) 0.6010(5) 0.3083(5) 0.040(3) Uani 1.0 8 d .
O7 O 0.9073(7) 0.5537(7) 0.6955(5) 0.062(3) Uani 1.0 8 d .
O8 O 0.9081(7) 0.5495(8) 0.8099(5) 0.065(4) Uani 1.0 8 d .
N1 N 0.5000 0.5000 0.1797(7) 0.035(4) Uani 1.0 4 d .
N2 N 0.5000 0.5000 0.3217(7) 0.040(5) Uani 1.0 4 d .
N3 N 1.0000 0.5000 0.4286(7) 0.039(5) Uani 1.0 4 d .
N4 N 1.0000 0.5000 0.5715(8) 0.036(4) Uani 1.0 4 d .
C1 C 0.3715(7) 0.5493(7) 0.0025(9) 0.033(4) Uani 1.0 8 d .
C2 C 0.2941(4) 0.5751(5) 0.0005(5) 0.037(3) Uani 1.0 8 d .
C3 C 0.2563(5) 0.5845(6) -0.0603(4) 0.056(4) Uani 1.0 8 d .
C4 C 0.1865(5) 0.6132(6) -0.0593(5) 0.062(5) Uani 1.0 8 d .
C5 C 0.1546(4) 0.6324(5) 0.0024(6) 0.048(4) Uani 1.0 8 d .
C6 C 0.1925(5) 0.6230(6) 0.0631(5) 0.070(5) Uani 1.0 8 d .
C7 C 0.2622(5) 0.5944(6) 0.0622(4) 0.050(4) Uani 1.0 8 d .
C8 C 0.3827(9) 0.5669(12) 0.4948(9) 0.070(3) Uani 1.0 8 d .
C9 C 0.3121(4) 0.6101(4) 0.5021(4) 0.033(3) Uani 1.0 8 d .
C10 C 0.2985(4) 0.6642(5) 0.4544(4) 0.062(4) Uani 1.0 8 d .
C11 C 0.2345(4) 0.7040(4) 0.4577(4) 0.063(4) Uani 1.0 8 d .
C12 C 0.1842(3) 0.6897(4) 0.5088(4) 0.033(3) Uani 1.0 8 d .
C13 C 0.1978(4) 0.6356(4) 0.5565(4) 0.041(3) Uani 1.0 8 d .
C14 C 0.2617(4) 0.5958(4) 0.5532(4) 0.041(3) Uani 1.0 8 d .
C15 C 0.8714(7) 0.5472(7) 0.2480(8) 0.027(3) Uani 1.0 8 d .
C16 C 0.7948(4) 0.5770(5) 0.2456(4) 0.037(3) Uani 1.0 8 d .
C17 C 0.7593(5) 0.5941(6) 0.1850(4) 0.055(3) Uani 1.0 8 d .
C18 C 0.6900(5) 0.6238(6) 0.1869(4) 0.062(4) Uani 1.0 8 d .
C19 C 0.6562(4) 0.6363(6) 0.2492(5) 0.058(4) Uani 1.0 8 d .
C20 C 0.6917(5) 0.6192(6) 0.3097(4) 0.043(3) Uani 1.0 8 d .
C21 C 0.7610(4) 0.5896(5) 0.3079(4) 0.036(3) Uani 1.0 8 d .
C22 C 0.8807(8) 0.5687(7) 0.7491(7) 0.037(3) Uani 1.0 8 d .
C23 C 0.8137(5) 0.6137(6) 0.7598(6) 0.082(4) Uani 1.0 8 d .
C24 C 0.8066(5) 0.6763(5) 0.7208(3) 0.102(4) Uani 1.0 8 d .
C25 C 0.7417(6) 0.7146(5) 0.7212(6) 0.101(4) Uani 1.0 8 d .
C26 C 0.6838(5) 0.6904(6) 0.7606(7) 0.088(4) Uani 1.0 8 d .
C27 C 0.6909(5) 0.6278(6) 0.7996(6) 0.093(4) Uani 1.0 8 d .
C28 C 0.7558(5) 0.5894(6) 0.7992(6) 0.090(4) Uani 1.0 8 d .
C29 C 0.4436(7) 0.5204(8) 0.2137(6) 0.028(3) Uani 1.0 8 d .
C30 C 0.4378(8) 0.5123(9) 0.2869(8) 0.043(4) Uani 1.0 8 d .
C31 C 0.9883(9) 0.4357(8) 0.4652(8) 0.048(4) Uani 1.0 8 d .
C32 C 0.9800(8) 0.4430(8) 0.5344(6) 0.033(4) Uani 1.0 8 d .
H3 H 0.2781 0.5714 -0.1025 0.0677 Uiso 1.0 8 calc R
H4 H 0.1607 0.6196 -0.1008 0.0739 Uiso 1.0 8 calc R
H6 H 0.1707 0.6362 0.1053 0.0842 Uiso 1.0 8 calc R
H7 H 0.2881 0.5879 0.1037 0.0600 Uiso 1.0 8 calc R
H10 H 0.3329 0.6740 0.4194 0.0748 Uiso 1.0 8 calc R
H11 H 0.2252 0.7410 0.4251 0.0760 Uiso 1.0 8 calc R
H13 H 0.1633 0.6258 0.5914 0.0498 Uiso 1.0 8 calc R
H14 H 0.2710 0.5588 0.5858 0.0492 Uiso 1.0 8 calc R
H17 H 0.7824 0.5856 0.1424 0.0666 Uiso 1.0 8 calc R
H18 H 0.6657 0.6354 0.1455 0.0742 Uiso 1.0 8 calc R
H20 H 0.6686 0.6278 0.3523 0.0514 Uiso 1.0 8 calc R
H21 H 0.7853 0.5779 0.3492 0.0430 Uiso 1.0 8 calc R
H24 H 0.8461 0.6928 0.6939 0.1222 Uiso 1.0 8 calc R
H25 H 0.7369 0.7574 0.6946 0.1213 Uiso 1.0 8 calc R
H27 H 0.6514 0.6112 0.8266 0.1113 Uiso 1.0 8 calc R
H28 H 0.7607 0.5466 0.8259 0.1075 Uiso 1.0 8 calc R
H29 H 0.4042 0.5416 0.1896 0.0337 Uiso 1.0 8 calc R
H30 H 0.3924 0.5156 0.3096 0.0520 Uiso 1.0 8 calc R
H31 H 0.9861 0.3898 0.4432 0.0580 Uiso 1.0 8 calc R
H32 H 0.9580 0.4037 0.5580 0.0394 Uiso 1.0 8 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 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.6763 1.2805
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu -1.9646 0.5888
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Cu1 Cu1 O1 85.9(3) yes 2_565 .
Cu1 Cu1 O1 85.9(3) yes 2_565 3_665
Cu1 Cu1 O2 82.9(3) yes 2_565 2_565
Cu1 Cu1 O2 82.9(3) yes 2_565 4_655
Cu1 Cu1 N1 180.000 yes 2_565 .
O1 Cu1 O1 171.8(4) yes . 3_665
O1 Cu1 O2 88.0(4) yes . 2_565
O1 Cu1 O2 91.0(4) yes . 4_655
O1 Cu1 N1 94.1(3) yes . .
O1 Cu1 O2 91.0(4) yes 3_665 2_565
O1 Cu1 O2 88.0(4) yes 3_665 4_655
O1 Cu1 N1 94.1(3) yes 3_665 .
O2 Cu1 O2 165.8(5) yes 2_565 4_655
O2 Cu1 N1 97.1(3) yes 2_565 .
O2 Cu1 N1 97.1(3) yes 4_655 .
Cu2 Cu2 O3 84.2(3) yes 2_566 .
Cu2 Cu2 O3 84.2(3) yes 2_566 3_665
Cu2 Cu2 O4 83.4(3) yes 2_566 2_566
Cu2 Cu2 O4 83.4(3) yes 2_566 4_656
Cu2 Cu2 N2 180.000 yes 2_566 .
O3 Cu2 O3 168.3(5) yes . 3_665
O3 Cu2 O4 86.7(6) yes . 2_566
O3 Cu2 O4 91.9(6) yes . 4_656
O3 Cu2 N2 95.8(3) yes . .
O3 Cu2 O4 91.9(6) yes 3_665 2_566
O3 Cu2 O4 86.7(6) yes 3_665 4_656
O3 Cu2 N2 95.8(3) yes 3_665 .
O4 Cu2 O4 166.7(5) yes 2_566 4_656
O4 Cu2 N2 96.6(3) yes 2_566 .
O4 Cu2 N2 96.6(3) yes 4_656 .
Cu3 Cu3 O5 83.3(3) yes 6_565 .
Cu3 Cu3 O5 83.3(3) yes 6_565 3_765
Cu3 Cu3 O6 85.1(3) yes 6_565 .
Cu3 Cu3 O6 85.1(3) yes 6_565 3_765
Cu3 Cu3 N3 180.000 yes 6_565 .
O5 Cu3 O5 166.6(4) yes . 3_765
O5 Cu3 O6 87.2(5) yes . .
O5 Cu3 O6 91.6(5) yes . 3_765
O5 Cu3 N3 96.7(3) yes . .
O5 Cu3 O6 91.6(5) yes 3_765 .
O5 Cu3 O6 87.2(5) yes 3_765 3_765
O5 Cu3 N3 96.7(3) yes 3_765 .
O6 Cu3 O6 170.1(4) yes . 3_765
O6 Cu3 N3 94.9(3) yes . .
O6 Cu3 N3 94.9(3) yes 3_765 .
Cu4 Cu4 O7 82.7(3) yes 6_566 .
Cu4 Cu4 O7 82.7(3) yes 6_566 3_765
Cu4 Cu4 O8 85.6(3) yes 6_566 6_566
Cu4 Cu4 O8 85.6(3) yes 6_566 8_646
Cu4 Cu4 N4 180.000 yes 6_566 .
O7 Cu4 O7 165.4(4) yes . 3_765
O7 Cu4 O8 87.6(6) yes . 6_566
O7 Cu4 O8 91.2(6) yes . 8_646
O7 Cu4 N4 97.3(3) yes . .
O7 Cu4 O8 91.2(6) yes 3_765 6_566
O7 Cu4 O8 87.6(6) yes 3_765 8_646
O7 Cu4 N4 97.3(3) yes 3_765 .
O8 Cu4 O8 171.2(5) yes 6_566 8_646
O8 Cu4 N4 94.4(3) yes 6_566 .
O8 Cu4 N4 94.4(3) yes 8_646 .
Cu1 O1 C1 122.1(8) yes . .
Cu1 O2 C1 122.7(9) yes 2_565 .
Cu2 O3 C8 122.7(12) yes . .
Cu2 O4 C8 121.7(11) yes 2_566 .
Cu3 O5 C15 124.5(8) yes . .
Cu3 O6 C15 121.4(9) yes . 6_565
Cu4 O7 C22 125.6(10) yes . .
Cu4 O8 C22 121.5(9) yes 6_566 .
Cu1 N1 C29 121.0(7) yes . .
Cu1 N1 C29 121.0(7) yes . 3_665
C29 N1 C29 117.9(13) yes . 3_665
Cu2 N2 C30 120.2(8) yes . .
Cu2 N2 C30 120.2(8) yes . 3_665
C30 N2 C30 119.6(13) yes . 3_665
Cu3 N3 C31 120.7(8) yes . .
Cu3 N3 C31 120.7(8) yes . 3_765
C31 N3 C31 118.5(13) yes . 3_765
Cu4 N4 C32 123.1(8) yes . .
Cu4 N4 C32 123.1(8) yes . 3_765
C32 N4 C32 113.8(14) yes . 3_765
O1 C1 O2 126.4(12) yes . .
O1 C1 C2 119.5(12) yes . .
O2 C1 C2 114.0(12) yes . .
C1 C2 C3 122.6(10) yes . .
C1 C2 C7 117.3(10) yes . .
C3 C2 C7 120.0(7) yes . .
C2 C3 C4 120.0(8) yes . .
C3 C4 C5 120.0(8) yes . .
Br1 C5 C4 117.9(7) yes . .
Br1 C5 C6 122.0(8) yes . .
C4 C5 C6 120.0(7) yes . .
C5 C6 C7 120.0(8) yes . .
C2 C7 C6 120.0(8) yes . .
O3 C8 O4 127.8(18) yes . .
O3 C8 C9 122.2(15) yes . .
O4 C8 C9 110.0(13) yes . .
C8 C9 C10 117.6(9) yes . .
C8 C9 C14 122.4(9) yes . .
C10 C9 C14 120.0(6) yes . .
C9 C10 C11 120.0(7) yes . .
C10 C11 C12 120.0(7) yes . .
Br2 C12 C11 116.5(6) yes . .
Br2 C12 C13 123.4(5) yes . .
C11 C12 C13 120.0(6) yes . .
C12 C13 C14 120.0(6) yes . .
C9 C14 C13 120.0(6) yes . .
O5 C15 O6 125.5(12) yes . 8_645
O5 C15 C16 119.7(11) yes . .
O6 C15 C16 114.7(11) yes 8_645 .
C15 C16 C17 123.2(8) yes . .
C15 C16 C21 116.8(8) yes . .
C17 C16 C21 120.0(7) yes . .
C16 C17 C18 120.0(7) yes . .
C17 C18 C19 120.0(7) yes . .
Br3 C19 C18 119.4(7) yes . .
Br3 C19 C20 120.6(7) yes . .
C18 C19 C20 120.0(7) yes . .
C19 C20 C21 120.0(7) yes . .
C16 C21 C20 120.0(7) yes . .
O7 C22 O8 124.5(14) yes . .
O7 C22 C23 126.2(13) yes . .
O8 C22 C23 109.3(11) yes . .
C22 C23 C24 117.2(9) yes . .
C22 C23 C28 122.1(10) yes . .
C24 C23 C28 120.0(8) yes . .
C23 C24 C25 120.0(8) yes . .
C24 C25 C26 120.0(9) yes . .
Br4 C26 C25 113.0(9) yes . .
Br4 C26 C27 126.4(8) yes . .
C25 C26 C27 120.0(9) yes . .
C26 C27 C28 120.0(9) yes . .
C23 C28 C27 120.0(10) yes . .
N1 C29 C30 122.7(12) yes . .
N2 C30 C29 117.1(12) yes . .
N3 C31 C32 116.1(13) yes . .
N4 C32 C31 125.9(13) yes . .
C2 C3 H3 120.002 no . .
C4 C3 H3 119.999 no . .
C3 C4 H4 120.003 no . .
C5 C4 H4 119.998 no . .
C5 C6 H6 119.996 no . .
C7 C6 H6 119.998 no . .
C2 C7 H7 120.000 no . .
C6 C7 H7 120.004 no . .
C9 C10 H10 120.006 no . .
C11 C10 H10 119.997 no . .
C10 C11 H11 119.988 no . .
C12 C11 H11 120.008 no . .
C12 C13 H13 119.992 no . .
C14 C13 H13 120.007 no . .
C9 C14 H14 119.994 no . .
C13 C14 H14 120.005 no . .
C16 C17 H17 120.001 no . .
C18 C17 H17 119.995 no . .
C17 C18 H18 120.001 no . .
C19 C18 H18 119.994 no . .
C19 C20 H20 120.001 no . .
C21 C20 H20 119.995 no . .
C16 C21 H21 119.994 no . .
C20 C21 H21 120.001 no . .
C23 C24 H24 120.006 no . .
C25 C24 H24 119.994 no . .
C24 C25 H25 119.996 no . .
C26 C25 H25 120.003 no . .
C26 C27 H27 120.002 no . .
C28 C27 H27 120.003 no . .
C23 C28 H28 120.003 no . .
C27 C28 H28 119.991 no . .
N1 C29 H29 118.652 no . .
C30 C29 H29 118.627 no . .
N2 C30 H30 121.473 no . .
C29 C30 H30 121.476 no . .
N3 C31 H31 121.946 no . .
C32 C31 H31 121.945 no . .
N4 C32 H32 117.056 no . .
C31 C32 H32 117.010 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Br1 C5 1.888(7) yes .
Br2 C12 1.873(7) yes .
Br3 C19 1.881(8) yes .
Br4 C26 1.887(10) yes .
Cu1 Cu1 2.647(4) yes 2_565
Cu1 O1 1.937(9) yes .
Cu1 O1 1.937(9) yes 3_665
Cu1 O2 2.013(9) yes 2_565
Cu1 O2 2.013(9) yes 4_655
Cu1 N1 2.196(14) yes .
Cu2 Cu2 2.612(4) yes 2_566
Cu2 O3 1.992(12) yes .
Cu2 O3 1.992(12) yes 3_665
Cu2 O4 1.944(13) yes 2_566
Cu2 O4 1.944(13) yes 4_656
Cu2 N2 2.186(14) yes .
Cu3 Cu3 2.625(4) yes 6_565
Cu3 O5 1.942(9) yes .
Cu3 O5 1.942(9) yes 3_765
Cu3 O6 1.982(9) yes .
Cu3 O6 1.982(9) yes 3_765
Cu3 N3 2.186(14) yes .
Cu4 Cu4 2.642(4) yes 6_566
Cu4 O7 1.990(12) yes .
Cu4 O7 1.990(12) yes 3_765
Cu4 O8 1.930(13) yes 6_566
Cu4 O8 1.930(13) yes 8_646
Cu4 N4 2.175(16) yes .
O1 C1 1.286(18) yes .
O2 C1 1.246(19) yes .
O3 C8 1.12(2) yes .
O4 C8 1.31(2) yes .
O5 C15 1.275(16) yes .
O6 C15 1.232(17) yes 6_565
O7 C22 1.191(17) yes .
O8 C22 1.341(17) yes .
N1 C29 1.291(14) yes .
N1 C29 1.291(14) yes 3_665
N2 C30 1.352(16) yes .
N2 C30 1.352(16) yes 3_665
N3 C31 1.401(16) yes .
N3 C31 1.401(16) yes 3_765
N4 C32 1.330(16) yes .
N4 C32 1.330(16) yes 3_765
C1 C2 1.505(14) yes .
C2 C3 1.390(13) yes .
C2 C7 1.390(13) yes .
C3 C4 1.390(13) yes .
C4 C5 1.390(14) yes .
C5 C6 1.390(14) yes .
C6 C7 1.390(13) yes .
C8 C9 1.533(19) yes .
C9 C10 1.390(11) yes .
C9 C14 1.390(10) yes .
C10 C11 1.390(11) yes .
C11 C12 1.390(10) yes .
C12 C13 1.390(10) yes .
C13 C14 1.390(10) yes .
C15 C16 1.515(14) yes .
C16 C17 1.390(11) yes .
C16 C21 1.390(10) yes .
C17 C18 1.390(13) yes .
C18 C19 1.390(12) yes .
C19 C20 1.390(12) yes .
C20 C21 1.390(12) yes .
C22 C23 1.502(17) yes .
C23 C24 1.390(13) yes .
C23 C28 1.390(14) yes .
C24 C25 1.390(14) yes .
C25 C26 1.390(16) yes .
C26 C27 1.390(17) yes .
C27 C28 1.390(13) yes .
C29 C30 1.446(18) yes .
C31 C32 1.371(19) yes .
C3 H3 0.950 no .
C4 H4 0.950 no .
C6 H6 0.950 no .
C7 H7 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C13 H13 0.950 no .
C14 H14 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C24 H24 0.950 no .
C25 H25 0.950 no .
C27 H27 0.950 no .
C28 H28 0.950 no .
C29 H29 0.950 no .
C30 H30 0.950 no .
C31 H31 0.950 no .
C32 H32 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu1 C1 2.838(14) no 3_665
Cu1 C1 2.883(14) no 4_655
Cu2 C8 2.765(18) no 3_665
Cu2 C8 2.860(18) no 4_656
Cu3 C15 2.864(13) no 3_765
Cu3 C15 2.828(13) no 8_645
Cu4 C22 2.852(14) no 3_765
Cu4 C22 2.869(14) no 8_646
O1 C1 3.403(16) no 2_565
O1 C1 3.434(16) no 4_655
O1 C7 2.783(13) no .
O1 C29 3.113(13) no .
O2 O2 3.549(14) no 2_565
O2 O2 3.549(14) no 4_655
O2 C1 3.411(16) no 2_565
O2 C1 3.363(16) no 4_655
O2 C3 2.759(13) no .
O2 C7 3.556(13) no .
O3 O3 3.567(17) no 2_566
O3 O3 3.567(17) no 4_656
O3 C8 3.39(3) no 2_566
O3 C8 3.41(3) no 4_656
O3 C10 2.860(15) no .
O3 C14 3.517(13) no .
O3 C30 3.214(18) no .
O4 O4 3.485(18) no 2_566
O4 O4 3.485(18) no 4_656
O4 C8 3.35(3) no 2_566
O4 C8 3.24(3) no 4_656
O4 C10 3.530(15) no .
O4 C14 2.818(14) no .
O5 O5 3.486(13) no 6_565
O5 O5 3.486(13) no 8_645
O5 C15 3.305(16) no 6_565
O5 C15 3.384(16) no 8_645
O5 C21 2.777(12) no .
O6 C15 3.399(17) no .
O6 C15 3.433(16) no 3_765
O6 C17 2.793(13) no 6_565
O6 C21 3.554(12) no 6_565
O6 C31 3.177(18) no 3_765
O7 O7 3.515(16) no 6_566
O7 O7 3.515(16) no 8_646
O7 C22 3.389(17) no 6_566
O7 C22 3.398(19) no 8_646
O7 C24 2.966(15) no .
O7 C28 3.516(15) no .
O8 O8 3.593(17) no 6_566
O8 O8 3.593(17) no 8_646
O8 C22 3.429(18) no 6_566
O8 C22 3.35(2) no 8_646
O8 C24 3.464(15) no .
O8 C28 2.908(16) no .
O8 C32 3.164(15) no 6_566
N1 N2 2.78(2) no .
N1 C30 2.404(19) no 3_665
N2 C29 2.387(17) no 3_665
N3 N4 2.80(2) no .
N3 C32 2.353(17) no 3_765
N4 C31 2.41(2) no 3_765
C1 C1 3.587(18) no 2_565
C1 C1 3.587(18) no 4_655
C2 C5 2.780(10) no .
C3 C6 2.780(12) no .
C4 C7 2.780(12) no .
C8 C8 3.53(3) no 2_566
C8 C8 3.53(3) no 4_656
C9 C12 2.780(9) no .
C10 C13 2.780(10) no .
C11 C14 2.780(10) no .
C15 C15 3.572(17) no 6_565
C15 C15 3.572(17) no 8_645
C16 C19 2.780(10) no .
C17 C20 2.780(10) no .
C18 C21 2.780(11) no .
C22 C22 3.589(19) no 6_566
C22 C22 3.589(19) no 8_646
C23 C26 2.780(13) no .
C24 C27 2.780(13) no .
C25 C28 2.780(15) no .
C29 C30 2.684(19) no 3_665
C31 C32 2.68(2) no 3_765
Br1 C14 3.465(7) no 8_555
Br1 C31 3.561(17) no 8_545
Br2 C2 3.322(9) no 8_555
Br2 C3 3.531(10) no 8_555
Br3 C28 3.304(10) no 4_656
Br3 C30 3.567(16) no 3_665
Br4 C15 3.578(13) no 4_656
Br4 C16 3.363(9) no 4_656
C2 Br2 3.322(9) no 6_455
C3 Br2 3.531(10) no 6_455
C4 C24 3.497(11) no 6_465
C4 C32 3.458(17) no 8_545
C5 C31 3.200(18) no 8_545
C5 C32 3.413(16) no 8_545
C6 C31 3.473(19) no 8_545
C14 Br1 3.465(7) no 6_455
C15 Br4 3.578(13) no 2_566
C16 Br4 3.363(9) no 2_566
C17 C25 3.595(14) no 7_664
C18 C25 3.303(15) no 7_664
C19 C24 3.566(14) no 7_664
C19 C25 3.375(14) no 7_664
C19 C29 3.494(17) no 3_665
C19 C30 3.326(18) no 3_665
C20 C30 3.432(18) no 3_665
C24 C4 3.497(11) no 8_655
C24 C19 3.566(14) no 7_665
C25 C17 3.595(14) no 7_665
C25 C18 3.303(15) no 7_665
C25 C19 3.375(14) no 7_665
C27 C29 3.417(16) no 2_566
C28 Br3 3.304(10) no 2_566
C29 C19 3.494(17) no 3_665
C29 C27 3.417(16) no 4_656
C30 Br3 3.567(16) no 3_665
C30 C19 3.326(18) no 3_665
C30 C20 3.432(18) no 3_665
C31 Br1 3.561(17) no 6_555
C31 C5 3.200(18) no 6_555
C31 C6 3.473(19) no 6_555
C32 C4 3.458(17) no 6_555
C32 C5 3.413(16) no 6_555
Br1 H4 2.8765 no .
Br1 H6 2.9705 no .
Br2 H11 2.8330 no .
Br2 H13 2.9906 no .
Br3 H18 2.9048 no .
Br3 H20 2.9335 no .
Br4 H25 2.7639 no .
Br4 H27 3.0705 no .
Cu1 H29 3.0694 no .
Cu1 H29 3.0694 no 3_665
Cu2 H30 3.1437 no .
Cu2 H30 3.1437 no 3_665
Cu3 H31 3.2105 no .
Cu3 H31 3.2105 no 3_765
Cu4 H32 3.1152 no .
Cu4 H32 3.1152 no 3_765
O1 H7 2.4474 no .
O1 H29 2.5298 no .
O2 H3 2.4834 no .
O3 H10 2.6434 no .
O3 H30 2.7320 no .
O4 H14 2.5856 no .
O4 H30 3.4917 no 2_566
O5 H21 2.4392 no .
O6 H17 2.5272 no 6_565
O6 H31 2.6791 no 3_765
O7 H24 2.8013 no .
O8 H28 2.7354 no .
O8 H32 2.5929 no 6_566
N1 H29 1.9355 no 3_665
N1 H30 3.2396 no .
N1 H30 3.2396 no 3_665
N2 H29 3.2252 no .
N2 H29 3.2252 no 3_665
N2 H30 2.0180 no 3_665
N3 H31 2.0676 no 3_765
N3 H32 3.1897 no .
N3 H32 3.1897 no 3_765
N4 H31 3.2408 no .
N4 H31 3.2408 no 3_765
N4 H32 1.9549 no 3_765
C1 H3 2.7127 no .
C1 H7 2.6077 no .
C2 H4 3.2649 no .
C2 H6 3.2650 no .
C3 H7 3.2650 no .
C4 H6 3.2650 no .
C5 H3 3.2651 no .
C5 H7 3.2650 no .
C6 H4 3.2650 no .
C7 H3 3.2650 no .
C8 H10 2.6302 no .
C8 H14 2.7273 no .
C9 H11 3.2650 no .
C9 H13 3.2650 no .
C10 H14 3.2649 no .
C11 H13 3.2648 no .
C12 H10 3.2651 no .
C12 H14 3.2650 no .
C13 H11 3.2651 no .
C14 H10 3.2652 no .
C15 H17 2.7313 no .
C15 H21 2.6025 no .
C16 H18 3.2651 no .
C16 H20 3.2651 no .
C17 H21 3.2650 no .
C18 H20 3.2650 no .
C19 H17 3.2651 no .
C19 H21 3.2651 no .
C20 H18 3.2650 no .
C21 H17 3.2650 no .
C22 H24 2.6088 no .
C22 H28 2.7066 no .
C23 H25 3.2650 no .
C23 H27 3.2650 no .
C24 H28 3.2650 no .
C25 H27 3.2650 no .
C26 H24 3.2651 no .
C26 H28 3.2650 no .
C27 H25 3.2652 no .
C28 H24 3.2650 no .
C29 H29 3.0671 no 3_665
C30 H30 3.2024 no 3_665
C31 H31 3.2792 no 3_765
C32 H32 3.0838 no 3_765
H3 H4 2.3400 no .
H6 H7 2.3401 no .
H7 H29 2.8528 no .
H10 H11 2.3400 no .
H13 H14 2.3401 no .
H17 H18 2.3400 no .
H17 H31 2.9115 no 6_565
H20 H21 2.3400 no .
H24 H25 2.3400 no .
H27 H28 2.3399 no .
H28 H32 3.4826 no 6_566
H29 H30 2.4093 no .
H31 H32 2.3204 no .
Br1 H14 3.2824 no 8_555
Br1 H21 3.0501 no 6_465
Br2 H17 2.9430 no 6_465
Br2 H18 3.4768 no 6_465
Br2 H28 3.4333 no 6_466
Br2 H31 3.1338 no 3_665
Br2 H32 3.0621 no 3_665
Br3 H3 3.0204 no 2_565
Br3 H14 3.3443 no 2_566
Br3 H24 3.1290 no 7_664
Br3 H27 3.5768 no 4_656
Br3 H28 2.9444 no 4_656
Br4 H6 3.4420 no 2_566
Br4 H7 3.0430 no 2_566
Br4 H29 3.1622 no 2_566
Br4 H30 3.0800 no 2_566
O1 H27 3.0462 no 4_656
O2 H18 3.0254 no 4_655
O4 H20 2.9323 no 4_656
O5 H6 3.0813 no 8_655
O7 H4 2.7515 no 8_655
O8 H13 2.9209 no 8_656
N1 H27 3.4644 no 2_566
N1 H27 3.4644 no 4_656
C2 H18 3.5567 no 4_655
C3 H11 3.2467 no 7_564
C3 H18 3.0020 no 4_655
C3 H24 3.1385 no 6_465
C3 H28 3.3031 no 3_664
C4 H11 3.1562 no 7_564
C4 H24 2.7426 no 6_465
C4 H31 3.5540 no 8_545
C4 H32 3.3079 no 8_545
C5 H11 3.5550 no 7_564
C5 H21 3.5697 no 6_465
C5 H31 3.0127 no 8_545
C5 H32 3.5899 no 8_545
C6 H21 3.2030 no 6_465
C6 H31 2.9465 no 8_545
C7 H27 3.3604 no 4_656
C7 H31 3.4413 no 8_545
C8 H20 3.5382 no 4_656
C9 H20 3.2441 no 4_656
C10 H25 3.3708 no 4_656
C11 H17 3.3835 no 6_465
C11 H25 3.0469 no 4_656
C12 H17 3.5127 no 6_465
C12 H32 3.2799 no 3_665
C13 H32 2.9610 no 3_665
C14 H20 3.0623 no 4_656
C16 H25 3.2630 no 7_664
C17 H11 3.2389 no 8_655
C17 H25 2.7434 no 7_664
C18 H3 3.2850 no 2_565
C18 H11 3.1495 no 8_655
C18 H24 3.4487 no 7_664
C18 H25 2.5760 no 7_664
C18 H29 3.5080 no 3_665
C19 H24 3.3308 no 7_664
C19 H25 2.9776 no 7_664
C19 H30 3.1693 no 3_665
C20 H25 3.4621 no 7_664
C20 H30 2.9290 no 3_665
C21 H6 2.9520 no 8_655
C21 H25 3.5884 no 7_664
C21 H30 3.4289 no 3_665
C22 H4 3.3619 no 8_655
C22 H13 3.5806 no 8_656
C23 H4 3.4584 no 8_655
C23 H13 3.2521 no 8_656
C24 H4 2.7305 no 8_655
C24 H11 3.5951 no 2_566
C25 H10 3.1488 no 2_566
C25 H11 3.0725 no 2_566
C25 H18 3.5706 no 7_665
C26 H7 3.2162 no 2_566
C26 H10 3.5580 no 2_566
C26 H29 3.2954 no 2_566
C27 H7 3.0969 no 2_566
C27 H29 2.8220 no 2_566
C28 H3 3.5889 no 3_666
C28 H13 3.3478 no 8_656
C29 H27 2.7329 no 4_656
C30 H20 3.4873 no 3_665
C30 H27 3.5110 no 4_656
C32 H4 3.4586 no 6_555
C32 H13 3.1357 no 3_665
H3 Br3 3.0204 no 4_655
H3 C18 3.2850 no 4_655
H3 C28 3.5889 no 3_664
H3 H11 3.5008 no 7_564
H3 H18 2.5059 no 4_655
H3 H24 2.8268 no 6_465
H3 H28 2.6848 no 3_664
H4 O7 2.7515 no 6_465
H4 C22 3.3619 no 6_465
H4 C23 3.4584 no 6_465
H4 C24 2.7305 no 6_465
H4 C32 3.4586 no 8_545
H4 H11 3.3587 no 7_564
H4 H24 2.0177 no 6_465
H4 H32 3.3136 no 8_545
H6 Br4 3.4420 no 4_656
H6 O5 3.0813 no 6_465
H6 C21 2.9520 no 6_465
H6 H21 2.4103 no 6_465
H6 H31 3.1299 no 8_545
H7 Br4 3.0430 no 4_656
H7 C26 3.2162 no 4_656
H7 C27 3.0969 no 4_656
H7 H17 3.5346 no 3_665
H7 H27 2.5838 no 4_656
H10 C25 3.1488 no 4_656
H10 C26 3.5580 no 4_656
H10 H25 3.0165 no 4_656
H11 C3 3.2467 no 7_565
H11 C4 3.1562 no 7_565
H11 C5 3.5550 no 7_565
H11 C17 3.2389 no 6_465
H11 C18 3.1495 no 6_465
H11 C24 3.5951 no 4_656
H11 C25 3.0725 no 4_656
H11 H3 3.5008 no 7_565
H11 H4 3.3587 no 7_565
H11 H17 2.9263 no 6_465
H11 H18 2.7574 no 6_465
H11 H24 3.3860 no 4_656
H11 H25 2.3663 no 4_656
H13 O8 2.9209 no 6_466
H13 C22 3.5806 no 6_466
H13 C23 3.2521 no 6_466
H13 C28 3.3478 no 6_466
H13 C32 3.1357 no 3_665
H13 H28 3.4108 no 6_466
H13 H32 2.3929 no 3_665
H14 Br1 3.2824 no 6_455
H14 Br3 3.3443 no 4_656
H14 H20 3.0076 no 4_656
H17 Br2 2.9430 no 8_655
H17 C11 3.3835 no 8_655
H17 C12 3.5127 no 8_655
H17 H7 3.5346 no 3_665
H17 H11 2.9263 no 8_655
H17 H25 3.0896 no 7_664
H18 Br2 3.4768 no 8_655
H18 O2 3.0254 no 2_565
H18 C2 3.5567 no 2_565
H18 C3 3.0020 no 2_565
H18 C25 3.5706 no 7_664
H18 H3 2.5059 no 2_565
H18 H11 2.7574 no 8_655
H18 H24 3.3119 no 7_664
H18 H25 2.8367 no 7_664
H20 O4 2.9323 no 2_566
H20 C8 3.5382 no 2_566
H20 C9 3.2441 no 2_566
H20 C14 3.0623 no 2_566
H20 C30 3.4873 no 3_665
H20 H14 3.0076 no 2_566
H20 H30 2.9914 no 3_665
H21 Br1 3.0501 no 8_655
H21 C5 3.5697 no 8_655
H21 C6 3.2030 no 8_655
H21 H6 2.4103 no 8_655
H24 Br3 3.1290 no 7_665
H24 C3 3.1385 no 8_655
H24 C4 2.7426 no 8_655
H24 C18 3.4487 no 7_665
H24 C19 3.3308 no 7_665
H24 H3 2.8268 no 8_655
H24 H4 2.0177 no 8_655
H24 H11 3.3860 no 2_566
H24 H18 3.3119 no 7_665
H25 C10 3.3708 no 2_566
H25 C11 3.0469 no 2_566
H25 C16 3.2630 no 7_665
H25 C17 2.7434 no 7_665
H25 C18 2.5760 no 7_665
H25 C19 2.9776 no 7_665
H25 C20 3.4621 no 7_665
H25 C21 3.5884 no 7_665
H25 H10 3.0165 no 2_566
H25 H11 2.3663 no 2_566
H25 H17 3.0896 no 7_665
H25 H18 2.8367 no 7_665
H27 Br3 3.5768 no 2_566
H27 O1 3.0462 no 2_566
H27 N1 3.4644 no 2_566
H27 C7 3.3604 no 2_566
H27 C29 2.7329 no 2_566
H27 C30 3.5110 no 2_566
H27 H7 2.5838 no 2_566
H27 H29 2.0675 no 2_566
H28 Br2 3.4333 no 8_656
H28 Br3 2.9444 no 2_566
H28 C3 3.3031 no 3_666
H28 H3 2.6848 no 3_666
H28 H13 3.4108 no 8_656
H29 Br4 3.1622 no 4_656
H29 C18 3.5080 no 3_665
H29 C26 3.2954 no 4_656
H29 C27 2.8220 no 4_656
H29 H27 2.0675 no 4_656
H30 Br4 3.0800 no 4_656
H30 C19 3.1693 no 3_665
H30 C20 2.9290 no 3_665
H30 C21 3.4289 no 3_665
H30 H20 2.9914 no 3_665
H31 Br2 3.1338 no 3_665
H31 C4 3.5540 no 6_555
H31 C5 3.0127 no 6_555
H31 C6 2.9465 no 6_555
H31 C7 3.4413 no 6_555
H31 H6 3.1299 no 6_555
H32 Br2 3.0621 no 3_665
H32 C4 3.3079 no 6_555
H32 C5 3.5899 no 6_555
H32 C12 3.2799 no 3_665
H32 C13 2.9610 no 3_665
H32 H4 3.3136 no 6_555
H32 H13 2.3929 no 3_665
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cu1 Cu1 O1 C1 1.4(7) no 2_565 . .
O1 Cu1 Cu1 O1 90.0(3) no . 2_565 2_565
O1 Cu1 Cu1 O1 -90.0(3) no . 2_565 4_655
O1 Cu1 Cu1 O2 178.5(3) no . 2_565 3_665
O1 Cu1 Cu1 O2 -1.5(3) no . 2_565 .
Cu1 Cu1 O1 C1 1.4(7) no 2_565 3_665 3_665
O1 Cu1 Cu1 O1 -90.0(3) no 3_665 2_565 2_565
O1 Cu1 Cu1 O1 90.0(3) no 3_665 2_565 4_655
O1 Cu1 Cu1 O2 -1.5(3) no 3_665 2_565 3_665
O1 Cu1 Cu1 O2 178.5(3) no 3_665 2_565 .
Cu1 Cu1 O2 C1 -2.2(7) no 2_565 2_565 2_565
O2 Cu1 Cu1 O1 1.5(3) no 2_565 2_565 2_565
O2 Cu1 Cu1 O1 -178.5(3) no 2_565 2_565 4_655
O2 Cu1 Cu1 O2 90.0(3) no 2_565 2_565 3_665
O2 Cu1 Cu1 O2 -90.0(3) no 2_565 2_565 .
Cu1 Cu1 O2 C1 -2.2(7) no 2_565 4_655 4_655
O2 Cu1 Cu1 O1 -178.5(3) no 4_655 2_565 2_565
O2 Cu1 Cu1 O1 1.5(3) no 4_655 2_565 4_655
O2 Cu1 Cu1 O2 -90.0(3) no 4_655 2_565 3_665
O2 Cu1 Cu1 O2 90.0(3) no 4_655 2_565 .
O1 Cu1 O2 C1 -88.3(7) no . 2_565 2_565
O2 Cu1 O1 C1 84.4(7) no 2_565 . .
O1 Cu1 O2 C1 83.5(8) no . 4_655 4_655
O2 Cu1 O1 C1 -81.4(7) no 4_655 . .
O1 Cu1 N1 C29 1.7(3) no . . .
O1 Cu1 N1 C29 -178.3(3) no . . 3_665
N1 Cu1 O1 C1 -178.6(7) no . . .
O1 Cu1 O2 C1 83.5(8) no 3_665 2_565 2_565
O2 Cu1 O1 C1 -81.4(7) no 2_565 3_665 3_665
O1 Cu1 O2 C1 -88.3(7) no 3_665 4_655 4_655
O2 Cu1 O1 C1 84.4(7) no 4_655 3_665 3_665
O1 Cu1 N1 C29 -178.3(3) no 3_665 . .
O1 Cu1 N1 C29 1.7(3) no 3_665 . 3_665
N1 Cu1 O1 C1 -178.6(7) no . 3_665 3_665
O2 Cu1 N1 C29 90.2(3) no 2_565 . .
O2 Cu1 N1 C29 -89.8(3) no 2_565 . 3_665
N1 Cu1 O2 C1 177.8(7) no . 2_565 2_565
O2 Cu1 N1 C29 -89.8(3) no 4_655 . .
O2 Cu1 N1 C29 90.2(3) no 4_655 . 3_665
N1 Cu1 O2 C1 177.8(7) no . 4_655 4_655
Cu2 Cu2 O3 C8 -1.2(11) no 2_566 . .
O3 Cu2 Cu2 O3 -90.0(4) no . 2_566 2_566
O3 Cu2 Cu2 O3 90.0(4) no . 2_566 4_656
O3 Cu2 Cu2 O4 -177.4(4) no . 2_566 3_665
O3 Cu2 Cu2 O4 2.6(4) no . 2_566 .
Cu2 Cu2 O3 C8 -1.2(11) no 2_566 3_665 3_665
O3 Cu2 Cu2 O3 90.0(4) no 3_665 2_566 2_566
O3 Cu2 Cu2 O3 -90.0(4) no 3_665 2_566 4_656
O3 Cu2 Cu2 O4 2.6(4) no 3_665 2_566 3_665
O3 Cu2 Cu2 O4 -177.4(4) no 3_665 2_566 .
Cu2 Cu2 O4 C8 4.9(10) no 2_566 2_566 2_566
O4 Cu2 Cu2 O3 -2.6(5) no 2_566 2_566 2_566
O4 Cu2 Cu2 O3 177.4(5) no 2_566 2_566 4_656
O4 Cu2 Cu2 O4 -90.0(5) no 2_566 2_566 3_665
O4 Cu2 Cu2 O4 90.0(5) no 2_566 2_566 .
Cu2 Cu2 O4 C8 4.9(10) no 2_566 4_656 4_656
O4 Cu2 Cu2 O3 177.4(5) no 4_656 2_566 2_566
O4 Cu2 Cu2 O3 -2.6(5) no 4_656 2_566 4_656
O4 Cu2 Cu2 O4 90.0(5) no 4_656 2_566 3_665
O4 Cu2 Cu2 O4 -90.0(5) no 4_656 2_566 .
O3 Cu2 O4 C8 89.3(11) no . 2_566 2_566
O4 Cu2 O3 C8 -84.8(12) no 2_566 . .
O3 Cu2 O4 C8 -79.0(11) no . 4_656 4_656
O4 Cu2 O3 C8 82.0(12) no 4_656 . .
O3 Cu2 N2 C30 -18.9(4) no . . .
O3 Cu2 N2 C30 161.1(4) no . . 3_665
N2 Cu2 O3 C8 178.8(11) no . . .
O3 Cu2 O4 C8 -79.0(11) no 3_665 2_566 2_566
O4 Cu2 O3 C8 82.0(12) no 2_566 3_665 3_665
O3 Cu2 O4 C8 89.3(11) no 3_665 4_656 4_656
O4 Cu2 O3 C8 -84.8(12) no 4_656 3_665 3_665
O3 Cu2 N2 C30 161.1(4) no 3_665 . .
O3 Cu2 N2 C30 -18.9(4) no 3_665 . 3_665
N2 Cu2 O3 C8 178.8(11) no . 3_665 3_665
O4 Cu2 N2 C30 -106.3(5) no 2_566 . .
O4 Cu2 N2 C30 73.7(5) no 2_566 . 3_665
N2 Cu2 O4 C8 -175.1(10) no . 2_566 2_566
O4 Cu2 N2 C30 73.7(5) no 4_656 . .
O4 Cu2 N2 C30 -106.3(5) no 4_656 . 3_665
N2 Cu2 O4 C8 -175.1(10) no . 4_656 4_656
Cu3 Cu3 O5 C15 3.7(8) no 6_565 . .
O5 Cu3 Cu3 O5 90.0(3) no . 6_565 6_565
O5 Cu3 Cu3 O5 -90.0(3) no . 6_565 8_645
O5 Cu3 Cu3 O6 177.8(3) no . 6_565 6_565
O5 Cu3 Cu3 O6 -2.2(3) no . 6_565 8_645
Cu3 Cu3 O5 C15 3.7(8) no 6_565 3_765 3_765
O5 Cu3 Cu3 O5 -90.0(3) no 3_765 6_565 6_565
O5 Cu3 Cu3 O5 90.0(3) no 3_765 6_565 8_645
O5 Cu3 Cu3 O6 -2.2(3) no 3_765 6_565 6_565
O5 Cu3 Cu3 O6 177.8(3) no 3_765 6_565 8_645
Cu3 Cu3 O6 C15 -1.6(8) no 6_565 . 6_565
O6 Cu3 Cu3 O5 2.2(4) no . 6_565 6_565
O6 Cu3 Cu3 O5 -177.8(4) no . 6_565 8_645
O6 Cu3 Cu3 O6 90.0(4) no . 6_565 6_565
O6 Cu3 Cu3 O6 -90.0(4) no . 6_565 8_645
Cu3 Cu3 O6 C15 -1.6(8) no 6_565 3_765 8_645
O6 Cu3 Cu3 O5 -177.8(4) no 3_765 6_565 6_565
O6 Cu3 Cu3 O5 2.2(4) no 3_765 6_565 8_645
O6 Cu3 Cu3 O6 -90.0(4) no 3_765 6_565 6_565
O6 Cu3 Cu3 O6 90.0(4) no 3_765 6_565 8_645
O5 Cu3 O6 C15 -85.1(9) no . . 6_565
O6 Cu3 O5 C15 89.1(8) no . . .
O5 Cu3 O6 C15 81.5(9) no . 3_765 8_645
O6 Cu3 O5 C15 -81.1(8) no 3_765 . .
O5 Cu3 N3 C31 101.3(3) no . . .
O5 Cu3 N3 C31 -78.7(3) no . . 3_765
N3 Cu3 O5 C15 -176.3(8) no . . .
O5 Cu3 O6 C15 81.5(9) no 3_765 . 6_565
O6 Cu3 O5 C15 -81.1(8) no . 3_765 3_765
O5 Cu3 O6 C15 -85.1(9) no 3_765 3_765 8_645
O6 Cu3 O5 C15 89.1(8) no 3_765 3_765 3_765
O5 Cu3 N3 C31 -78.7(3) no 3_765 . .
O5 Cu3 N3 C31 101.3(3) no 3_765 . 3_765
N3 Cu3 O5 C15 -176.3(8) no . 3_765 3_765
O6 Cu3 N3 C31 -170.9(4) no . . .
O6 Cu3 N3 C31 9.1(4) no . . 3_765
N3 Cu3 O6 C15 178.4(8) no . . 6_565
O6 Cu3 N3 C31 9.1(4) no 3_765 . .
O6 Cu3 N3 C31 -170.9(4) no 3_765 . 3_765
N3 Cu3 O6 C15 178.4(8) no . 3_765 8_645
Cu4 Cu4 O7 C22 -0.4(10) no 6_566 . .
O7 Cu4 Cu4 O7 -90.0(4) no . 6_566 6_566
O7 Cu4 Cu4 O7 90.0(4) no . 6_566 8_646
O7 Cu4 Cu4 O8 -178.2(4) no . 6_566 3_765
O7 Cu4 Cu4 O8 1.8(4) no . 6_566 .
Cu4 Cu4 O7 C22 -0.4(10) no 6_566 3_765 3_765
O7 Cu4 Cu4 O7 90.0(4) no 3_765 6_566 6_566
O7 Cu4 Cu4 O7 -90.0(4) no 3_765 6_566 8_646
O7 Cu4 Cu4 O8 1.8(4) no 3_765 6_566 3_765
O7 Cu4 Cu4 O8 -178.2(4) no 3_765 6_566 .
Cu4 Cu4 O8 C22 3.7(9) no 6_566 6_566 6_566
O8 Cu4 Cu4 O7 -1.8(4) no 6_566 6_566 6_566
O8 Cu4 Cu4 O7 178.2(4) no 6_566 6_566 8_646
O8 Cu4 Cu4 O8 -90.0(4) no 6_566 6_566 3_765
O8 Cu4 Cu4 O8 90.0(4) no 6_566 6_566 .
Cu4 Cu4 O8 C22 3.7(9) no 6_566 8_646 8_646
O8 Cu4 Cu4 O7 178.2(4) no 8_646 6_566 6_566
O8 Cu4 Cu4 O7 -1.8(4) no 8_646 6_566 8_646
O8 Cu4 Cu4 O8 90.0(4) no 8_646 6_566 3_765
O8 Cu4 Cu4 O8 -90.0(4) no 8_646 6_566 .
O7 Cu4 O8 C22 86.5(10) no . 6_566 6_566
O8 Cu4 O7 C22 -86.3(11) no 6_566 . .
O7 Cu4 O8 C22 -78.9(10) no . 8_646 8_646
O8 Cu4 O7 C22 85.0(11) no 8_646 . .
O7 Cu4 N4 C32 -100.8(4) no . . .
O7 Cu4 N4 C32 79.2(4) no . . 3_765
N4 Cu4 O7 C22 179.6(10) no . . .
O7 Cu4 O8 C22 -78.9(10) no 3_765 6_566 6_566
O8 Cu4 O7 C22 85.0(11) no 6_566 3_765 3_765
O7 Cu4 O8 C22 86.5(10) no 3_765 8_646 8_646
O8 Cu4 O7 C22 -86.3(11) no 8_646 3_765 3_765
O7 Cu4 N4 C32 79.2(4) no 3_765 . .
O7 Cu4 N4 C32 -100.8(4) no 3_765 . 3_765
N4 Cu4 O7 C22 179.6(10) no . 3_765 3_765
O8 Cu4 N4 C32 171.0(4) no 6_566 . .
O8 Cu4 N4 C32 -9.0(4) no 6_566 . 3_765
N4 Cu4 O8 C22 -176.3(9) no . 6_566 6_566
O8 Cu4 N4 C32 -9.0(4) no 8_646 . .
O8 Cu4 N4 C32 171.0(4) no 8_646 . 3_765
N4 Cu4 O8 C22 -176.3(9) no . 8_646 8_646
Cu1 O1 C1 O2 -0.2(17) no . . .
Cu1 O1 C1 C2 176.3(7) no . . .
Cu1 O2 C1 O1 -2.0(18) no 2_565 . .
Cu1 O2 C1 C2 -178.6(6) no 2_565 . .
Cu2 O3 C8 O4 -2(3) no . . .
Cu2 O3 C8 C9 178.5(10) no . . .
Cu2 O4 C8 O3 6(3) no 2_566 . .
Cu2 O4 C8 C9 -174.8(9) no 2_566 . .
Cu3 O5 C15 O6 -3.8(18) no . . 8_645
Cu3 O5 C15 C16 179.2(7) no . . .
Cu3 O6 C15 O5 -0.7(18) no . 6_565 6_565
Cu3 O6 C15 C16 -177.8(6) no . 6_565 6_565
Cu4 O7 C22 O8 -2(2) no . . .
Cu4 O7 C22 C23 175.4(8) no . . .
Cu4 O8 C22 O7 4.7(19) no 6_566 . .
Cu4 O8 C22 C23 -173.3(8) no 6_566 . .
Cu1 N1 C29 C30 171.7(7) no . . .
Cu1 N1 C29 C30 171.7(7) no . 3_665 3_665
C29 N1 C29 C30 -8.3(16) no . 3_665 3_665
C29 N1 C29 C30 -8.3(16) no 3_665 . .
Cu2 N2 C30 C29 172.6(7) no . . .
Cu2 N2 C30 C29 172.6(7) no . 3_665 3_665
C30 N2 C30 C29 -7.4(17) no . 3_665 3_665
C30 N2 C30 C29 -7.4(17) no 3_665 . .
Cu3 N3 C31 C32 -171.9(7) no . . .
Cu3 N3 C31 C32 -171.9(7) no . 3_765 3_765
C31 N3 C31 C32 8.1(16) no . 3_765 3_765
C31 N3 C31 C32 8.1(16) no 3_765 . .
Cu4 N4 C32 C31 -170.3(8) no . . .
Cu4 N4 C32 C31 -170.3(8) no . 3_765 3_765
C32 N4 C32 C31 9.7(16) no . 3_765 3_765
C32 N4 C32 C31 9.7(16) no 3_765 . .
O1 C1 C2 C3 -176.9(9) no . . .
O1 C1 C2 C7 7.3(15) no . . .
O2 C1 C2 C3 -0.0(15) no . . .
O2 C1 C2 C7 -175.8(9) no . . .
C1 C2 C3 C4 -175.7(9) no . . .
C1 C2 C7 C6 175.9(8) no . . .
C3 C2 C7 C6 0.0(13) no . . .
C7 C2 C3 C4 0.0(13) no . . .
C2 C3 C4 C5 -0.0(14) no . . .
C3 C4 C5 Br1 175.3(8) no . . .
C3 C4 C5 C6 0.0(14) no . . .
Br1 C5 C6 C7 -175.1(6) no . . .
C4 C5 C6 C7 0.0(14) no . . .
C5 C6 C7 C2 -0.0(15) no . . .
O3 C8 C9 C10 -34(3) no . . .
O3 C8 C9 C14 144.6(16) no . . .
O4 C8 C9 C10 146.8(12) no . . .
O4 C8 C9 C14 -34.6(19) no . . .
C8 C9 C10 C11 178.6(10) no . . .
C8 C9 C14 C13 -178.6(10) no . . .
C10 C9 C14 C13 -0.0(10) no . . .
C14 C9 C10 C11 0.0(10) no . . .
C9 C10 C11 C12 0.0(11) no . . .
C10 C11 C12 Br2 -176.5(6) no . . .
C10 C11 C12 C13 -0.0(11) no . . .
Br2 C12 C13 C14 176.3(5) no . . .
C11 C12 C13 C14 0.0(10) no . . .
C12 C13 C14 C9 0.0(10) no . . .
O5 C15 C16 C17 173.9(9) no . . .
O5 C15 C16 C21 -3.8(15) no . . .
O6 C15 C16 C17 -3.3(15) no 8_645 . .
O6 C15 C16 C21 178.9(9) no 8_645 . .
C15 C16 C17 C18 -177.7(9) no . . .
C15 C16 C21 C20 177.9(8) no . . .
C17 C16 C21 C20 0.0(13) no . . .
C21 C16 C17 C18 -0.0(14) no . . .
C16 C17 C18 C19 0.0(15) no . . .
C17 C18 C19 Br3 179.4(8) no . . .
C17 C18 C19 C20 -0.0(15) no . . .
Br3 C19 C20 C21 -179.4(6) no . . .
C18 C19 C20 C21 0.0(14) no . . .
C19 C20 C21 C16 -0.0(14) no . . .
O7 C22 C23 C24 -43.2(18) no . . .
O7 C22 C23 C28 127.6(14) no . . .
O8 C22 C23 C24 134.8(11) no . . .
O8 C22 C23 C28 -54.4(14) no . . .
C22 C23 C24 C25 171.0(8) no . . .
C22 C23 C28 C27 -170.5(9) no . . .
C24 C23 C28 C27 0.0(15) no . . .
C28 C23 C24 C25 0.0(13) no . . .
C23 C24 C25 C26 -0.0(14) no . . .
C24 C25 C26 Br4 -171.4(8) no . . .
C24 C25 C26 C27 -0.0(16) no . . .
Br4 C26 C27 C28 170.2(8) no . . .
C25 C26 C27 C28 0.0(17) no . . .
C26 C27 C28 C23 -0.0(16) no . . .
N1 C29 C30 N2 17(2) no . . .
N3 C31 C32 N4 -18(2) no . . .
