#------------------------------------------------------------------------------
#$Date: 2020-09-06 10:36:28 +0200 (dom 06 de sep de 2020) $
#$Revision: 256025 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/68/7126823.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_7126823
loop_
_publ_author_name
'Rowland, Casey A.'
'Lorzing, Gregory R.'
'Bhattacharjee, Rameswar'
'Caratzoulas, Stavros'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Design and synthesis of aryl-functionalized carbazole-based porous
 coordination cages.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9352
_journal_page_last               9355
_journal_paper_doi               10.1039/d0cc03910a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C260 H140 Br12 Cu12 N18 O54'
_chemical_formula_sum            'C260 H140 Br12 Cu12 N18 O54'
_chemical_formula_weight         6101.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.9417(14)
_cell_length_b                   26.9492(14)
_cell_length_c                   35.287(2)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      50.41
_cell_measurement_theta_min      2.63
_cell_volume                     25620(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1411
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            131216
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        50.864
_diffrn_reflns_theta_max         50.864
_diffrn_reflns_theta_min         1.252
_exptl_absorpt_coefficient_mu    1.953
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.791
_exptl_crystal_description       block
_exptl_crystal_F_000             6052
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.132
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.658
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1532
_refine_ls_number_reflns         26848
_refine_ls_number_restraints     2837
_refine_ls_restrained_S_all      1.643
_refine_ls_R_factor_all          0.1901
_refine_ls_R_factor_gt           0.1652
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4135
_refine_ls_wR_factor_ref         0.4347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19750
_reflns_number_total             26848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03910a2.cif
_cod_data_source_block           eric334_sq
_cod_depositor_comments
'Adding full bibliography for 7126816--7126823.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126823
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.52789(10) 0.24371(9) 0.51097(9) 0.0559(7) Uani 1 1 d . U . . .
Cu2 Cu -0.53621(10) 0.14678(9) 0.51851(9) 0.0575(8) Uani 1 1 d . U . . .
Cu3 Cu -0.24374(10) 0.47360(10) 0.48540(9) 0.0630(8) Uani 1 1 d . U . . .
Cu4 Cu -0.14738(10) 0.46298(9) 0.47836(9) 0.0603(8) Uani 1 1 d . U . . .
Cu5 Cu -0.46930(10) 0.52187(9) 0.69575(8) 0.0551(7) Uani 1 1 d . U . . .
Cu6 Cu -0.46160(11) 0.52677(9) 0.77037(8) 0.0580(8) Uani 1 1 d . U . . .
O1 O -0.5219(6) 0.3231(5) 0.5013(5) 0.093(5) Uani 1 1 d . . . . .
O2 O -0.3228(5) 0.4812(8) 0.4899(6) 0.114(6) Uani 1 1 d . . . . .
O3 O -0.4744(8) 0.5188(7) 0.6346(4) 0.116(6) Uani 1 1 d . . . . .
N1 N -0.5434(7) 0.0685(5) 0.5289(6) 0.078(3) Uani 1 1 d . U . . .
N2 N -0.0693(6) 0.4554(6) 0.4715(5) 0.066(3) Uani 1 1 d . U . . .
N3 N -0.4595(8) 0.5287(6) 0.8326(4) 0.075(5) Uani 1 1 d . . . . .
C1 C -0.5864(9) 0.0450(7) 0.5138(8) 0.082(3) Uani 1 1 d . U . . .
H1A H -0.611187 0.064820 0.502063 0.098 Uiso 1 1 calc R U . . .
C2 C -0.5935(10) -0.0069(7) 0.5156(8) 0.084(4) Uani 1 1 d . U . . .
H2A H -0.620582 -0.024826 0.505077 0.100 Uiso 1 1 calc R U . . .
C3 C -0.5494(10) -0.0291(7) 0.5377(8) 0.085(4) Uani 1 1 d . U . . .
H3 H -0.550226 -0.063716 0.542684 0.103 Uiso 1 1 calc R U . . .
C4 C -0.5100(10) -0.0039(7) 0.5504(8) 0.086(4) Uani 1 1 d . U . . .
H4 H -0.482350 -0.021792 0.560132 0.103 Uiso 1 1 calc R U . . .
C5 C -0.5082(10) 0.0421(7) 0.5499(8) 0.084(4) Uani 1 1 d . U . . .
H5 H -0.483061 0.059157 0.563692 0.101 Uiso 1 1 calc R U . . .
C6 C -0.0410(8) 0.4928(8) 0.4524(7) 0.068(3) Uani 1 1 d . U . . .
H6 H -0.056970 0.521193 0.442022 0.082 Uiso 1 1 calc R U . . .
C7 C 0.0069(8) 0.4874(8) 0.4496(7) 0.072(3) Uani 1 1 d . U . . .
H7 H 0.025099 0.511807 0.436035 0.087 Uiso 1 1 calc R U . . .
C8 C 0.0316(9) 0.4497(8) 0.4647(7) 0.075(3) Uani 1 1 d . U . . .
H8 H 0.066820 0.449654 0.463183 0.090 Uiso 1 1 calc R U . . .
C9 C 0.0111(8) 0.4151(9) 0.4803(7) 0.074(3) Uani 1 1 d . U . . .
H9 H 0.029972 0.388646 0.490719 0.089 Uiso 1 1 calc R U . . .
C11 C -0.0439(8) 0.4149(8) 0.4828(7) 0.071(3) Uani 1 1 d . U . . .
H11 H -0.060871 0.386682 0.492317 0.086 Uiso 1 1 calc R U . . .
Br1_1 Br -0.09926(18) -0.01073(15) 0.48604(19) 0.177(2) Uani 1 1 d . U . . .
O1_1 O -0.4560(5) 0.2320(4) 0.5119(4) 0.0567(19) Uani 1 1 d . U . . .
O2_1 O -0.4642(5) 0.1480(4) 0.5210(4) 0.0555(19) Uani 1 1 d . U . . .
O3_1 O -0.2437(4) 0.4009(4) 0.4881(4) 0.0642(19) Uani 1 1 d . U . . .
O4_1 O -0.1589(4) 0.3904(4) 0.4846(4) 0.0627(19) Uani 1 1 d . U . . .
N1_1 N -0.2309(7) 0.1700(6) 0.5012(7) 0.092(2) Uani 1 1 d . U . . .
C1_1 C -0.4411(6) 0.1908(6) 0.5165(6) 0.061(2) Uani 1 1 d D U . . .
C2_1 C -0.3034(8) 0.2138(6) 0.5052(8) 0.079(2) Uani 1 1 d D U . . .
C3_1 C -0.3549(8) 0.2220(7) 0.5083(7) 0.074(3) Uani 1 1 d . U . . .
H3_1 H -0.367567 0.254888 0.508140 0.089 Uiso 1 1 calc R U . . .
C4_1 C -0.3868(6) 0.1824(7) 0.5116(7) 0.070(2) Uani 1 1 d D U . . .
C5_1 C -0.3619(8) 0.1359(7) 0.5178(7) 0.074(3) Uani 1 1 d . U . . .
H5_1 H -0.381660 0.109083 0.526509 0.088 Uiso 1 1 calc R U . . .
C6_1 C -0.3109(8) 0.1261(7) 0.5121(8) 0.078(3) Uani 1 1 d . U . . .
H6_1 H -0.297482 0.093480 0.512577 0.094 Uiso 1 1 calc R U . . .
C7_1 C -0.2826(8) 0.1667(6) 0.5058(8) 0.084(2) Uani 1 1 d D U . . .
C8_1 C -0.2612(8) 0.2482(6) 0.4979(8) 0.079(2) Uani 1 1 d D U . . .
C9_1 C -0.2576(8) 0.2993(6) 0.4948(7) 0.075(3) Uani 1 1 d D U . . .
H9_1 H -0.286420 0.319561 0.496122 0.091 Uiso 1 1 calc R U . . .
C10_1 C -0.2101(7) 0.3208(5) 0.4894(7) 0.072(2) Uani 1 1 d D U . . .
C11_1 C -0.1683(8) 0.2906(7) 0.4894(8) 0.078(3) Uani 1 1 d . U . . .
H11_1 H -0.136094 0.304707 0.487660 0.093 Uiso 1 1 calc R U . . .
C12_1 C -0.1745(8) 0.2379(8) 0.4919(8) 0.083(3) Uani 1 1 d . U . . .
H12_1 H -0.146271 0.216819 0.490459 0.099 Uiso 1 1 calc R U . . .
C13_1 C -0.2196(8) 0.2180(8) 0.4962(8) 0.085(2) Uani 1 1 d . U . . .
C14_1 C -0.2041(7) 0.3756(5) 0.4861(7) 0.066(2) Uani 1 1 d D U . . .
C15_1 C -0.1978(7) 0.0934(6) 0.5279(5) 0.113(3) Uani 1 1 d G U . . .
H15_1 H -0.217917 0.097493 0.549751 0.136 Uiso 1 1 calc R U . . .
C16_1 C -0.1656(7) 0.0533(6) 0.5254(6) 0.121(3) Uani 1 1 d G U . . .
H16_1 H -0.163729 0.029880 0.545529 0.145 Uiso 1 1 calc R U . . .
C17_1 C -0.1361(7) 0.0474(6) 0.4935(7) 0.126(3) Uani 1 1 d G U . . .
C18_1 C -0.1388(7) 0.0816(7) 0.4641(5) 0.121(3) Uani 1 1 d G U . . .
H18_1 H -0.118619 0.077547 0.442329 0.145 Uiso 1 1 calc R U . . .
C19_1 C -0.1710(7) 0.1218(6) 0.4666(5) 0.113(3) Uani 1 1 d G U . . .
H19_1 H -0.172807 0.145160 0.446551 0.136 Uiso 1 1 calc R U . . .
C20_1 C -0.2005(6) 0.1277(5) 0.4985(6) 0.106(3) Uani 1 1 d G U . . .
Br1_2 Br -0.5466(2) 0.09847(12) 0.88133(10) 0.1583(18) Uani 1 1 d . U . . .
O1_2 O -0.5253(5) 0.2458(4) 0.5682(4) 0.064(2) Uani 1 1 d . U . . .
O2_2 O -0.5389(5) 0.1640(4) 0.5725(4) 0.066(2) Uani 1 1 d . U . . .
O3_2 O -0.4756(5) 0.4496(4) 0.7031(4) 0.060(2) Uani 1 1 d . U . . .
O4_2 O -0.4620(6) 0.4514(5) 0.7658(4) 0.068(3) Uani 1 1 d . U . . .
N1_2 N -0.5093(9) 0.2252(6) 0.7431(6) 0.089(2) Uani 1 1 d . U . . .
C1_2 C -0.5294(8) 0.2049(7) 0.5874(5) 0.067(2) Uani 1 1 d D U . . .
C2_2 C -0.5093(10) 0.2560(6) 0.6851(6) 0.081(2) Uani 1 1 d D U . . .
C3_2 C -0.5150(10) 0.2533(7) 0.6433(7) 0.078(3) Uani 1 1 d . U . . .
H3_2 H -0.512740 0.281934 0.627711 0.093 Uiso 1 1 calc R U . . .
C4_2 C -0.5231(9) 0.2106(7) 0.6297(5) 0.074(2) Uani 1 1 d D U . . .
C5_2 C -0.5320(9) 0.1666(7) 0.6482(7) 0.079(3) Uani 1 1 d . U . . .
H5_2 H -0.540517 0.137111 0.634928 0.095 Uiso 1 1 calc R U . . .
C6_2 C -0.5280(10) 0.1676(8) 0.6864(7) 0.084(3) Uani 1 1 d . U . . .
H6_2 H -0.532699 0.137739 0.700206 0.100 Uiso 1 1 calc R U . . .
C7_2 C -0.5165(11) 0.2142(7) 0.7073(6) 0.084(2) Uani 1 1 d D U . . .
C8_2 C -0.4979(10) 0.2975(6) 0.7118(7) 0.082(2) Uani 1 1 d D U . . .
C9_2 C -0.4861(10) 0.3464(6) 0.7045(7) 0.079(3) Uani 1 1 d D U . . .
H9_2 H -0.483731 0.359408 0.679590 0.095 Uiso 1 1 calc R U . . .
C10_2 C -0.4773(9) 0.3771(6) 0.7393(6) 0.075(2) Uani 1 1 d D U . . .
C11_2 C -0.4743(10) 0.3532(7) 0.7764(7) 0.080(3) Uani 1 1 d . U . . .
H11A_2 H -0.464579 0.371360 0.798249 0.095 Uiso 1 1 calc R U . . .
C12_2 C -0.4855(10) 0.3052(8) 0.7785(7) 0.082(3) Uani 1 1 d . U . . .
H12A_2 H -0.484566 0.290310 0.802935 0.099 Uiso 1 1 calc R U . . .
C13_2 C -0.4993(11) 0.2731(8) 0.7463(7) 0.085(2) Uani 1 1 d . U . . .
C14_2 C -0.4698(9) 0.4333(6) 0.7366(7) 0.068(2) Uani 1 1 d D U . . .
C15_2 C -0.5623(7) 0.1695(6) 0.7810(5) 0.108(3) Uani 1 1 d G U . . .
H15_2 H -0.588458 0.174774 0.763292 0.129 Uiso 1 1 calc R U . . .
C16_2 C -0.5704(7) 0.1405(6) 0.8130(5) 0.113(3) Uani 1 1 d G U . . .
H16_2 H -0.602077 0.126006 0.817119 0.136 Uiso 1 1 calc R U . . .
C17_2 C -0.5322(8) 0.1328(6) 0.8389(4) 0.118(3) Uani 1 1 d G U . . .
C18_2 C -0.4859(7) 0.1540(6) 0.8328(5) 0.115(3) Uani 1 1 d G U . . .
H18_2 H -0.459768 0.148711 0.850551 0.138 Uiso 1 1 calc R U . . .
C19_2 C -0.4778(6) 0.1830(6) 0.8009(5) 0.107(3) Uani 1 1 d G U . . .
H19_2 H -0.446148 0.197479 0.796724 0.129 Uiso 1 1 calc R U . . .
C20_2 C -0.5160(8) 0.1907(6) 0.7749(4) 0.100(3) Uani 1 1 d G U . . .
Br1_3 Br -1.00950(15) 0.09394(17) 0.50137(17) 0.171(2) Uani 1 1 d . U . . .
O1_3 O -0.6006(5) 0.2421(4) 0.5148(4) 0.0584(19) Uani 1 1 d . U . . .
O2_3 O -0.6071(4) 0.1597(4) 0.5135(4) 0.0564(19) Uani 1 1 d . U . . .
O3_3 O -0.7696(4) 0.4535(4) 0.5196(4) 0.061(3) Uani 1 1 d . U . . .
O4_3 O -0.8544(4) 0.4635(4) 0.5229(4) 0.063(3) Uani 1 1 d . U . . .
N1_3 N -0.8319(6) 0.2287(7) 0.5162(6) 0.082(2) Uani 1 1 d . U . . .
C1_3 C -0.6248(6) 0.2031(7) 0.5128(6) 0.060(2) Uani 1 1 d D U . . .
C2_3 C -0.7530(7) 0.2571(6) 0.5139(7) 0.070(2) Uani 1 1 d D U . . .
C3_3 C -0.7019(7) 0.2549(7) 0.5126(7) 0.067(2) Uani 1 1 d . U . . .
H3_3 H -0.682328 0.284213 0.511528 0.081 Uiso 1 1 calc R U . . .
C4_3 C -0.6810(6) 0.2096(7) 0.5129(7) 0.064(2) Uani 1 1 d D U . . .
C5_3 C -0.7104(8) 0.1667(7) 0.5115(7) 0.067(3) Uani 1 1 d . U . . .
H5_3 H -0.694677 0.135306 0.509320 0.080 Uiso 1 1 calc R U . . .
C6_3 C -0.7612(8) 0.1687(7) 0.5131(7) 0.070(3) Uani 1 1 d . U . . .
H6_3 H -0.780308 0.139125 0.514065 0.084 Uiso 1 1 calc R U . . .
C7_3 C -0.7856(7) 0.2176(7) 0.5132(7) 0.075(2) Uani 1 1 d D U . . .
C8_3 C -0.7870(7) 0.3006(6) 0.5162(7) 0.070(2) Uani 1 1 d D U . . .
C9_3 C -0.7806(7) 0.3516(6) 0.5183(7) 0.066(2) Uani 1 1 d D U . . .
H9_3 H -0.747979 0.365065 0.518390 0.079 Uiso 1 1 calc R U . . .
C10_3 C -0.8211(6) 0.3832(5) 0.5204(7) 0.064(2) Uani 1 1 d D U . . .
C11_3 C -0.8672(7) 0.3639(7) 0.5221(7) 0.066(3) Uani 1 1 d . U . . .
H11_3 H -0.894643 0.385804 0.524013 0.079 Uiso 1 1 calc R U . . .
C12_3 C -0.8764(7) 0.3113(7) 0.5213(7) 0.070(3) Uani 1 1 d . U . . .
H12_3 H -0.908494 0.296835 0.523129 0.084 Uiso 1 1 calc R U . . .
C13_3 C -0.8314(7) 0.2831(8) 0.5172(7) 0.075(2) Uani 1 1 d . U . . .
C14_3 C -0.8126(7) 0.4382(5) 0.5212(7) 0.062(2) Uani 1 1 d D U . . .
C15_3 C -0.8860(6) 0.1732(7) 0.4824(5) 0.111(3) Uani 1 1 d G U . . .
H15_3 H -0.864216 0.175856 0.461343 0.134 Uiso 1 1 calc R U . . .
C16_3 C -0.9283(7) 0.1439(7) 0.4798(5) 0.119(3) Uani 1 1 d G U . . .
H16_3 H -0.935491 0.126532 0.456971 0.143 Uiso 1 1 calc R U . . .
C17_3 C -0.9601(6) 0.1400(7) 0.5105(7) 0.125(3) Uani 1 1 d G U . . .
C18_3 C -0.9496(6) 0.1654(8) 0.5439(6) 0.120(3) Uani 1 1 d G U . . .
H18_3 H -0.971332 0.162754 0.564919 0.144 Uiso 1 1 calc R U . . .
C19_3 C -0.9072(7) 0.1947(7) 0.5465(5) 0.112(3) Uani 1 1 d G U . . .
H19_3 H -0.900057 0.212079 0.569291 0.134 Uiso 1 1 calc R U . . .
C20_3 C -0.8754(5) 0.1986(6) 0.5157(6) 0.101(3) Uani 1 1 d G U . . .
Br1_4 Br -0.47069(12) 0.00931(11) 0.17282(10) 0.1074(11) Uani 1 1 d . U . . .
O1_4 O -0.5307(5) 0.2278(4) 0.4560(4) 0.0581(19) Uani 1 1 d . U . . .
O2_4 O -0.5310(5) 0.1446(4) 0.4632(4) 0.0561(18) Uani 1 1 d . U . . .
O3_4 O -0.5365(5) 0.4050(4) 0.3025(3) 0.060(3) Uani 1 1 d . U . . .
O4_4 O -0.5331(5) 0.3999(4) 0.2380(4) 0.064(3) Uani 1 1 d . U . . .
N1_4 N -0.5067(7) 0.1758(6) 0.2845(5) 0.075(2) Uani 1 1 d . U . . .
C1_4 C -0.5301(7) 0.1850(6) 0.4436(5) 0.059(2) Uani 1 1 d D U . . .
C2_4 C -0.5228(8) 0.2180(6) 0.3414(6) 0.068(2) Uani 1 1 d D U . . .
C3_4 C -0.5269(8) 0.2215(6) 0.3802(6) 0.063(2) Uani 1 1 d . U . . .
H3A_4 H -0.531660 0.252884 0.391920 0.075 Uiso 1 1 calc R U . . .
C4_4 C -0.5242(8) 0.1796(6) 0.4015(5) 0.062(2) Uani 1 1 d D U . . .
C5_4 C -0.5199(8) 0.1349(6) 0.3856(6) 0.066(3) Uani 1 1 d . U . . .
H5_4 H -0.524920 0.106491 0.401096 0.079 Uiso 1 1 calc R U . . .
C6_4 C -0.5087(9) 0.1278(7) 0.3483(6) 0.069(3) Uani 1 1 d . U . . .
H6_4 H -0.498391 0.096436 0.338793 0.082 Uiso 1 1 calc R U . . .
C7_4 C -0.5139(9) 0.1729(6) 0.3229(6) 0.071(2) Uani 1 1 d D U . . .
C8_4 C -0.5236(9) 0.2509(5) 0.3086(6) 0.068(2) Uani 1 1 d D U . . .
C9_4 C -0.5270(8) 0.3022(5) 0.3070(6) 0.067(2) Uani 1 1 d D U . . .
H9_4 H -0.530217 0.320225 0.329991 0.080 Uiso 1 1 calc R U . . .
C10_4 C -0.5260(8) 0.3283(6) 0.2728(6) 0.066(2) Uani 1 1 d D U . . .
C11_4 C -0.5211(9) 0.2980(7) 0.2384(6) 0.068(3) Uani 1 1 d . U . . .
H11_4 H -0.521800 0.313591 0.214281 0.082 Uiso 1 1 calc R U . . .
C12_4 C -0.5154(9) 0.2470(7) 0.2407(7) 0.073(3) Uani 1 1 d . U . . .
H12_4 H -0.511940 0.227123 0.218621 0.087 Uiso 1 1 calc R U . . .
C13_4 C -0.5149(9) 0.2265(7) 0.2759(7) 0.073(2) Uani 1 1 d . U . . .
C14_4 C -0.5349(8) 0.3821(6) 0.2701(6) 0.063(2) Uani 1 1 d D U . . .
C15_4 C -0.5324(5) 0.1271(5) 0.2288(4) 0.084(3) Uani 1 1 d G U . . .
H15_4 H -0.560423 0.148221 0.225999 0.101 Uiso 1 1 calc R U . . .
C16_4 C -0.5239(5) 0.0895(5) 0.2027(4) 0.087(3) Uani 1 1 d G U . . .
H16_4 H -0.546091 0.084923 0.181992 0.105 Uiso 1 1 calc R U . . .
C17_4 C -0.4829(6) 0.0586(5) 0.2068(4) 0.087(3) Uani 1 1 d G U . . .
C18_4 C -0.4505(5) 0.0653(5) 0.2371(4) 0.085(3) Uani 1 1 d G U . . .
H18_4 H -0.422464 0.044189 0.239981 0.102 Uiso 1 1 calc R U . . .
C19_4 C -0.4590(5) 0.1029(5) 0.2633(4) 0.083(3) Uani 1 1 d G U . . .
H19_4 H -0.436796 0.107486 0.283989 0.100 Uiso 1 1 calc R U . . .
C20_4 C -0.5000(6) 0.1338(4) 0.2591(4) 0.079(2) Uani 1 1 d G U . . .
Br1_5 Br 0.00966(18) 0.52453(13) 0.81736(15) 0.1553(16) Uani 1 1 d . U . . .
O1_5 O -0.2299(5) 0.4789(5) 0.5401(4) 0.068(2) Uani 1 1 d . U . . .
O2_5 O -0.1472(4) 0.4679(5) 0.5350(4) 0.067(3) Uani 1 1 d . U . . .
O3_5 O -0.3963(5) 0.5191(4) 0.6985(4) 0.0559(19) Uani 1 1 d . U . . .
O4_5 O -0.3921(5) 0.5284(4) 0.7626(4) 0.0603(19) Uani 1 1 d . U . . .
N1_5 N -0.1663(7) 0.5159(7) 0.7087(7) 0.082(2) Uani 1 1 d . U . . .
C1_5 C -0.1865(7) 0.4756(7) 0.5537(6) 0.069(2) Uani 1 1 d D U . . .
C2_5 C -0.2109(6) 0.5047(7) 0.6559(7) 0.074(2) Uani 1 1 d D U . . .
C3_5 C -0.2188(8) 0.4927(7) 0.6158(7) 0.072(2) Uani 1 1 d . U . . .
H3_5 H -0.250923 0.490884 0.604706 0.087 Uiso 1 1 calc R U . . .
C4_5 C -0.1760(7) 0.4842(7) 0.5951(6) 0.071(2) Uani 1 1 d D U . . .
C5_5 C -0.1317(8) 0.4864(7) 0.6124(8) 0.073(3) Uani 1 1 d . U . . .
H5_5 H -0.103725 0.479294 0.597045 0.087 Uiso 1 1 calc R U . . .
C6_5 C -0.1225(8) 0.4968(7) 0.6467(8) 0.075(3) Uani 1 1 d . U . . .
H6_5 H -0.089210 0.499135 0.655521 0.090 Uiso 1 1 calc R U . . .
C7_5 C -0.1629(7) 0.5048(8) 0.6719(7) 0.076(2) Uani 1 1 d D U . . .
C8_5 C -0.2427(6) 0.5150(8) 0.6861(7) 0.073(2) Uani 1 1 d D U . . .
C9_5 C -0.2948(6) 0.5183(7) 0.6912(7) 0.071(2) Uani 1 1 d D U . . .
H9_5 H -0.314550 0.517651 0.668815 0.086 Uiso 1 1 calc R U . . .
C10_5 C -0.3180(6) 0.5222(7) 0.7225(7) 0.069(2) Uani 1 1 d D U . . .
C11_5 C -0.2862(8) 0.5322(7) 0.7567(7) 0.074(3) Uani 1 1 d . U . . .
H11_5 H -0.301422 0.539990 0.780131 0.089 Uiso 1 1 calc R U . . .
C12_5 C -0.2345(8) 0.5303(7) 0.7545(7) 0.076(3) Uani 1 1 d . U . . .
H12_5 H -0.214053 0.534995 0.776205 0.091 Uiso 1 1 calc R U . . .
C13_5 C -0.2137(8) 0.5207(8) 0.7175(8) 0.077(2) Uani 1 1 d . U . . .
C14_5 C -0.3733(6) 0.5247(7) 0.7300(7) 0.062(2) Uani 1 1 d D U . . .
C15_5 C -0.0868(7) 0.5524(6) 0.7282(5) 0.100(3) Uani 1 1 d G U . . .
H15_5 H -0.088659 0.574463 0.707194 0.119 Uiso 1 1 calc R U . . .
C16_5 C -0.0460(6) 0.5539(6) 0.7524(6) 0.106(3) Uani 1 1 d G U . . .
H16_5 H -0.019961 0.576999 0.747951 0.127 Uiso 1 1 calc R U . . .
C17_5 C -0.0432(6) 0.5217(6) 0.7831(5) 0.110(3) Uani 1 1 d G U . . .
C18_5 C -0.0813(7) 0.4880(6) 0.7895(5) 0.107(3) Uani 1 1 d G U . . .
H18_5 H -0.079370 0.465920 0.810510 0.128 Uiso 1 1 calc R U . . .
C19_5 C -0.1221(6) 0.4864(5) 0.7653(5) 0.101(3) Uani 1 1 d G U . . .
H19_5 H -0.148068 0.463383 0.769754 0.121 Uiso 1 1 calc R U . . .
C20_5 C -0.1248(5) 0.5187(6) 0.7346(5) 0.093(3) Uani 1 1 d G U . . .
Br1_6 Br -0.10312(18) 0.4731(3) 0.11474(14) 0.224(3) Uani 1 1 d . U . . .
O1_6 O -0.2457(5) 0.4677(5) 0.4290(4) 0.066(3) Uani 1 1 d . U . . .
O2_6 O -0.1630(5) 0.4633(4) 0.4247(4) 0.0656(19) Uani 1 1 d . U . . .
O3_6 O -0.4589(5) 0.4773(5) 0.2975(4) 0.067(3) Uani 1 1 d . U . . .
O4_6 O -0.4665(5) 0.4759(5) 0.2313(4) 0.063(3) Uani 1 1 d . U . . .
N1_6 N -0.2334(7) 0.4699(8) 0.2520(6) 0.094(2) Uani 1 1 d . U . . .
C1_6 C -0.2059(7) 0.4650(7) 0.4102(6) 0.069(2) Uani 1 1 d D U . . .
C2_6 C -0.2636(7) 0.4702(9) 0.3108(7) 0.080(2) Uani 1 1 d D U . . .
C3_6 C -0.2560(8) 0.4692(8) 0.3517(7) 0.075(3) Uani 1 1 d . U . . .
H3A_6 H -0.284796 0.469804 0.367205 0.090 Uiso 1 1 calc R U . . .
C4_6 C -0.2146(7) 0.4676(8) 0.3684(6) 0.073(2) Uani 1 1 d D U . . .
C5_6 C -0.1702(8) 0.4650(8) 0.3455(7) 0.076(3) Uani 1 1 d . U . . .
H5_6 H -0.138846 0.463367 0.357811 0.091 Uiso 1 1 calc R U . . .
C6_6 C -0.1718(8) 0.4650(9) 0.3062(7) 0.079(3) Uani 1 1 d . U . . .
H6_6 H -0.142991 0.461771 0.290906 0.095 Uiso 1 1 calc R U . . .
C7_6 C -0.2192(7) 0.4700(9) 0.2911(7) 0.083(2) Uani 1 1 d D U . . .
C8_6 C -0.3045(6) 0.4737(9) 0.2879(7) 0.082(2) Uani 1 1 d D U . . .
C9_6 C -0.3557(6) 0.4745(9) 0.2908(7) 0.079(3) Uani 1 1 d D U . . .
H9_6 H -0.370793 0.475393 0.315051 0.095 Uiso 1 1 calc R U . . .
C10_6 C -0.3848(6) 0.4741(9) 0.2588(7) 0.078(2) Uani 1 1 d D U . . .
C11_6 C -0.3619(9) 0.4752(9) 0.2269(8) 0.082(3) Uani 1 1 d . U . . .
H11_6 H -0.383908 0.475704 0.205782 0.099 Uiso 1 1 calc R U . . .
C12_6 C -0.3174(9) 0.4756(10) 0.2172(8) 0.088(3) Uani 1 1 d . U . . .
H12_6 H -0.305655 0.478564 0.191985 0.105 Uiso 1 1 calc R U . . .
C13_6 C -0.2864(9) 0.4709(10) 0.2506(8) 0.088(2) Uani 1 1 d . U . . .
C14_6 C -0.4402(6) 0.4783(8) 0.2627(7) 0.069(2) Uani 1 1 d D U . . .
C15_6 C -0.1849(8) 0.5165(7) 0.2065(6) 0.120(3) Uani 1 1 d G U . . .
H15_6 H -0.194806 0.546598 0.218217 0.144 Uiso 1 1 calc R U . . .
C16_6 C -0.1571(8) 0.5177(7) 0.1734(6) 0.127(4) Uani 1 1 d G U . . .
H16_6 H -0.148140 0.548593 0.162463 0.153 Uiso 1 1 calc R U . . .
C17_6 C -0.1426(8) 0.4736(8) 0.1562(5) 0.132(3) Uani 1 1 d G U . . .
C18_6 C -0.1558(8) 0.4284(7) 0.1722(6) 0.128(4) Uani 1 1 d G U . . .
H18_6 H -0.145803 0.398240 0.160478 0.154 Uiso 1 1 calc R U . . .
C19_6 C -0.1835(8) 0.4272(7) 0.2053(6) 0.121(3) Uani 1 1 d G U . . .
H19_6 H -0.192469 0.396244 0.216231 0.145 Uiso 1 1 calc R U . . .
C20_6 C -0.1980(8) 0.4712(8) 0.2225(5) 0.112(3) Uani 1 1 d G U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 Cu1 O1_3 168.4(5) . . ?
O1_1 Cu1 O1_4 90.9(5) . . ?
O1_3 Cu1 O1_4 91.6(5) . . ?
O1_1 Cu1 O1_2 87.5(6) . . ?
O1_3 Cu1 O1_2 87.9(6) . . ?
O1_4 Cu1 O1_2 169.1(5) . . ?
O1_1 Cu1 O1 95.0(5) . . ?
O1_3 Cu1 O1 96.1(5) . . ?
O1_4 Cu1 O1 93.5(6) . . ?
O1_2 Cu1 O1 97.3(6) . . ?
O1_1 Cu1 Cu2 85.6(3) . . ?
O1_3 Cu1 Cu2 83.5(3) . . ?
O1_4 Cu1 Cu2 83.2(3) . . ?
O1_2 Cu1 Cu2 85.9(3) . . ?
O1 Cu1 Cu2 176.7(5) . . ?
O2_3 Cu2 O2_4 89.4(5) . . ?
O2_3 Cu2 O2_2 90.3(6) . . ?
O2_4 Cu2 O2_2 167.9(5) . . ?
O2_3 Cu2 O2_1 168.4(5) . . ?
O2_4 Cu2 O2_1 88.3(5) . . ?
O2_2 Cu2 O2_1 89.6(6) . . ?
O2_3 Cu2 N1 95.8(6) . . ?
O2_4 Cu2 N1 98.5(6) . . ?
O2_2 Cu2 N1 93.6(6) . . ?
O2_1 Cu2 N1 95.7(6) . . ?
O2_3 Cu2 Cu1 84.1(3) . . ?
O2_4 Cu2 Cu1 85.6(3) . . ?
O2_2 Cu2 Cu1 82.3(4) . . ?
O2_1 Cu2 Cu1 84.4(3) . . ?
N1 Cu2 Cu1 175.9(5) . . ?
O3_1 Cu3 O1_5 91.4(6) . . ?
O3_1 Cu3 O1_6 88.2(6) . . ?
O1_5 Cu3 O1_6 170.6(5) . . ?
O3_1 Cu3 O3_3 169.4(5) . 3_466 ?
O1_5 Cu3 O3_3 89.0(6) . 3_466 ?
O1_6 Cu3 O3_3 89.6(5) . 3_466 ?
O3_1 Cu3 O2 95.3(6) . . ?
O1_5 Cu3 O2 96.0(7) . . ?
O1_6 Cu3 O2 93.5(7) . . ?
O3_3 Cu3 O2 95.2(6) 3_466 . ?
O3_1 Cu3 Cu4 84.0(3) . . ?
O1_5 Cu3 Cu4 85.3(4) . . ?
O1_6 Cu3 Cu4 85.3(4) . . ?
O3_3 Cu3 Cu4 85.5(3) 3_466 . ?
O2 Cu3 Cu4 178.6(7) . . ?
O2_6 Cu4 O4_3 88.8(6) . 3_466 ?
O2_6 Cu4 O4_1 94.5(6) . . ?
O4_3 Cu4 O4_1 170.9(5) 3_466 . ?
O2_6 Cu4 O2_5 166.9(5) . . ?
O4_3 Cu4 O2_5 87.5(6) 3_466 . ?
O4_1 Cu4 O2_5 87.4(6) . . ?
O2_6 Cu4 N2 95.7(6) . . ?
O4_3 Cu4 N2 94.0(5) 3_466 . ?
O4_1 Cu4 N2 94.1(6) . . ?
O2_5 Cu4 N2 97.0(6) . . ?
O2_6 Cu4 Cu3 83.2(4) . . ?
O4_3 Cu4 Cu3 85.2(3) 3_466 . ?
O4_1 Cu4 Cu3 86.7(3) . . ?
O2_5 Cu4 Cu3 84.0(4) . . ?
N2 Cu4 Cu3 178.7(5) . . ?
O3_6 Cu5 O3_2 84.9(5) 3_466 . ?
O3_6 Cu5 O3_5 170.1(6) 3_466 . ?
O3_2 Cu5 O3_5 92.4(5) . . ?
O3_6 Cu5 O3_4 93.6(5) 3_466 3_466 ?
O3_2 Cu5 O3_4 170.6(5) . 3_466 ?
O3_5 Cu5 O3_4 87.6(5) . 3_466 ?
O3_6 Cu5 O3 93.6(7) 3_466 . ?
O3_2 Cu5 O3 95.1(7) . . ?
O3_5 Cu5 O3 96.1(7) . . ?
O3_4 Cu5 O3 94.2(6) 3_466 . ?
O3_6 Cu5 Cu6 87.2(4) 3_466 . ?
O3_2 Cu5 Cu6 85.7(4) . . ?
O3_5 Cu5 Cu6 83.0(4) . . ?
O3_4 Cu5 Cu6 85.0(4) 3_466 . ?
O3 Cu5 Cu6 178.9(6) . . ?
O4_5 Cu6 O4_6 169.9(6) . 3_466 ?
O4_5 Cu6 O4_4 91.5(5) . 3_466 ?
O4_6 Cu6 O4_4 87.8(6) 3_466 3_466 ?
O4_5 Cu6 O4_2 90.9(5) . . ?
O4_6 Cu6 O4_2 87.4(6) 3_466 . ?
O4_4 Cu6 O4_2 166.3(6) 3_466 . ?
O4_5 Cu6 N3 97.0(7) . . ?
O4_6 Cu6 N3 93.1(7) 3_466 . ?
O4_4 Cu6 N3 97.2(6) 3_466 . ?
O4_2 Cu6 N3 95.9(6) . . ?
O4_5 Cu6 Cu5 86.0(4) . . ?
O4_6 Cu6 Cu5 83.9(4) 3_466 . ?
O4_4 Cu6 Cu5 84.1(4) 3_466 . ?
O4_2 Cu6 Cu5 82.6(4) . . ?
N3 Cu6 Cu5 176.6(6) . . ?
C5 N1 C1 121.4(16) . . ?
C5 N1 Cu2 122.0(15) . . ?
C1 N1 Cu2 116.6(15) . . ?
C11 N2 C6 116.0(16) . . ?
C11 N2 Cu4 123.1(13) . . ?
C6 N2 Cu4 120.9(13) . . ?
N1 C1 C2 122(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 108(2) . . ?
C1 C2 H2A 126.2 . . ?
C3 C2 H2A 126.2 . . ?
C4 C3 C2 126(2) . . ?
C4 C3 H3 117.2 . . ?
C2 C3 H3 117.2 . . ?
C5 C4 C3 122(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 N1 119(3) . . ?
C4 C5 H5 120.3 . . ?
N1 C5 H5 120.3 . . ?
C7 C6 N2 119(2) . . ?
C7 C6 H6 120.5 . . ?
N2 C6 H6 120.5 . . ?
C6 C7 C8 123(2) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C9 C8 C7 123(2) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C11 119(2) . . ?
C8 C9 H9 120.5 . . ?
C11 C9 H9 120.5 . . ?
N2 C11 C9 119.0(19) . . ?
N2 C11 H11 120.5 . . ?
C9 C11 H11 120.5 . . ?
C1_1 O1_1 Cu1 119.0(10) . . ?
C1_1 O2_1 Cu2 118.8(10) . . ?
C14_1 O3_1 Cu3 122.2(10) . . ?
C14_1 O4_1 Cu4 117.2(10) . . ?
C13_1 N1_1 C7_1 107.5(16) . . ?
C13_1 N1_1 C20_1 129.8(18) . . ?
C7_1 N1_1 C20_1 122.3(16) . . ?
O1_1 C1_1 O2_1 132.1(15) . . ?
O1_1 C1_1 C4_1 117.2(15) . . ?
O2_1 C1_1 C4_1 110.1(14) . . ?
C7_1 C2_1 C3_1 122.7(18) . . ?
C7_1 C2_1 C8_1 105.4(16) . . ?
C3_1 C2_1 C8_1 131.7(15) . . ?
C4_1 C3_1 C2_1 120.0(17) . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 113.5(16) . . ?
C3_1 C4_1 C1_1 120.3(16) . . ?
C5_1 C4_1 C1_1 124.9(16) . . ?
C6_1 C5_1 C4_1 126.4(17) . . ?
C6_1 C5_1 H5_1 116.8 . . ?
C4_1 C5_1 H5_1 116.8 . . ?
C7_1 C6_1 C5_1 114.8(18) . . ?
C7_1 C6_1 H6_1 122.6 . . ?
C5_1 C6_1 H6_1 122.6 . . ?
C6_1 C7_1 C2_1 121.0(19) . . ?
C6_1 C7_1 N1_1 128.9(16) . . ?
C2_1 C7_1 N1_1 110.0(17) . . ?
C9_1 C8_1 C13_1 121.5(18) . . ?
C9_1 C8_1 C2_1 133.5(17) . . ?
C13_1 C8_1 C2_1 104.9(14) . . ?
C8_1 C9_1 C10_1 118.7(17) . . ?
C8_1 C9_1 H9_1 120.6 . . ?
C10_1 C9_1 H9_1 120.6 . . ?
C9_1 C10_1 C11_1 119.5(15) . . ?
C9_1 C10_1 C14_1 120.9(15) . . ?
C11_1 C10_1 C14_1 119.5(17) . . ?
C10_1 C11_1 C12_1 119.1(18) . . ?
C10_1 C11_1 H11_1 120.4 . . ?
C12_1 C11_1 H11_1 120.4 . . ?
C13_1 C12_1 C11_1 120.6(19) . . ?
C13_1 C12_1 H12_1 119.7 . . ?
C11_1 C12_1 H12_1 119.7 . . ?
C12_1 C13_1 N1_1 127(2) . . ?
C12_1 C13_1 C8_1 120.4(19) . . ?
N1_1 C13_1 C8_1 112.1(18) . . ?
O3_1 C14_1 O4_1 129.5(14) . . ?
O3_1 C14_1 C10_1 115.8(15) . . ?
O4_1 C14_1 C10_1 114.5(15) . . ?
C16_1 C15_1 C20_1 120.0 . . ?
C16_1 C15_1 H15_1 120.0 . . ?
C20_1 C15_1 H15_1 120.0 . . ?
C17_1 C16_1 C15_1 120.0 . . ?
C17_1 C16_1 H16_1 120.0 . . ?
C15_1 C16_1 H16_1 120.0 . . ?
C18_1 C17_1 C16_1 120.0 . . ?
C18_1 C17_1 Br1_1 118.4(11) . . ?
C16_1 C17_1 Br1_1 121.0(11) . . ?
C19_1 C18_1 C17_1 120.0 . . ?
C19_1 C18_1 H18_1 120.0 . . ?
C17_1 C18_1 H18_1 120.0 . . ?
C18_1 C19_1 C20_1 120.0 . . ?
C18_1 C19_1 H19_1 120.0 . . ?
C20_1 C19_1 H19_1 120.0 . . ?
C19_1 C20_1 C15_1 120.0 . . ?
C19_1 C20_1 N1_1 118.9(15) . . ?
C15_1 C20_1 N1_1 121.1(15) . . ?
C1_2 O1_2 Cu1 119.8(11) . . ?
C1_2 O2_2 Cu2 127.6(12) . . ?
C14_2 O3_2 Cu5 117.0(11) . . ?
C14_2 O4_2 Cu6 119.4(12) . . ?
C7_2 N1_2 C13_2 109.4(19) . . ?
C7_2 N1_2 C20_2 125.0(17) . . ?
C13_2 N1_2 C20_2 125.3(19) . . ?
O2_2 C1_2 O1_2 123.1(17) . . ?
O2_2 C1_2 C4_2 122.0(17) . . ?
O1_2 C1_2 C4_2 114.9(16) . . ?
C7_2 C2_2 C3_2 120(2) . . ?
C7_2 C2_2 C8_2 106.3(19) . . ?
C3_2 C2_2 C8_2 133.2(16) . . ?
C4_2 C3_2 C2_2 116.1(19) . . ?
C4_2 C3_2 H3_2 121.9 . . ?
C2_2 C3_2 H3_2 121.9 . . ?
C3_2 C4_2 C5_2 129(2) . . ?
C3_2 C4_2 C1_2 119.2(19) . . ?
C5_2 C4_2 C1_2 111.3(18) . . ?
C6_2 C5_2 C4_2 116(2) . . ?
C6_2 C5_2 H5_2 121.8 . . ?
C4_2 C5_2 H5_2 121.8 . . ?
C5_2 C6_2 C7_2 122(2) . . ?
C5_2 C6_2 H6_2 119.1 . . ?
C7_2 C6_2 H6_2 119.1 . . ?
N1_2 C7_2 C2_2 110(2) . . ?
N1_2 C7_2 C6_2 134.4(17) . . ?
C2_2 C7_2 C6_2 116(2) . . ?
C9_2 C8_2 C13_2 129(2) . . ?
C9_2 C8_2 C2_2 130(2) . . ?
C13_2 C8_2 C2_2 101.2(15) . . ?
C8_2 C9_2 C10_2 114.3(19) . . ?
C8_2 C9_2 H9_2 122.8 . . ?
C10_2 C9_2 H9_2 122.8 . . ?
C11_2 C10_2 C9_2 119.8(15) . . ?
C11_2 C10_2 C14_2 119.1(19) . . ?
C9_2 C10_2 C14_2 121.1(18) . . ?
C12_2 C11_2 C10_2 118(2) . . ?
C12_2 C11_2 H11A_2 121.0 . . ?
C10_2 C11_2 H11A_2 121.0 . . ?
C11_2 C12_2 C13_2 126(2) . . ?
C11_2 C12_2 H12A_2 117.2 . . ?
C13_2 C12_2 H12A_2 117.2 . . ?
N1_2 C13_2 C8_2 113(2) . . ?
N1_2 C13_2 C12_2 133(2) . . ?
C8_2 C13_2 C12_2 113.2(19) . . ?
O4_2 C14_2 O3_2 134.7(15) . . ?
O4_2 C14_2 C10_2 112.5(19) . . ?
O3_2 C14_2 C10_2 112.6(19) . . ?
C16_2 C15_2 C20_2 120.0 . . ?
C16_2 C15_2 H15_2 120.0 . . ?
C20_2 C15_2 H15_2 120.0 . . ?
C17_2 C16_2 C15_2 120.0 . . ?
C17_2 C16_2 H16_2 120.0 . . ?
C15_2 C16_2 H16_2 120.0 . . ?
C16_2 C17_2 C18_2 120.0 . . ?
C16_2 C17_2 Br1_2 117.5(12) . . ?
C18_2 C17_2 Br1_2 122.4(12) . . ?
C17_2 C18_2 C19_2 120.0 . . ?
C17_2 C18_2 H18_2 120.0 . . ?
C19_2 C18_2 H18_2 120.0 . . ?
C20_2 C19_2 C18_2 120.0 . . ?
C20_2 C19_2 H19_2 120.0 . . ?
C18_2 C19_2 H19_2 120.0 . . ?
C19_2 C20_2 C15_2 120.0 . . ?
C19_2 C20_2 N1_2 120.3(16) . . ?
C15_2 C20_2 N1_2 119.4(16) . . ?
C1_3 O1_3 Cu1 122.5(10) . . ?
C1_3 O2_3 Cu2 122.4(11) . . ?
C14_3 O3_3 Cu3 120.0(10) . 3_466 ?
C14_3 O4_3 Cu4 119.7(10) . 3_466 ?
C7_3 N1_3 C20_3 131.6(17) . . ?
C7_3 N1_3 C13_3 103.1(16) . . ?
C20_3 N1_3 C13_3 125.1(16) . . ?
O1_3 C1_3 O2_3 126.0(15) . . ?
O1_3 C1_3 C4_3 115.0(15) . . ?
O2_3 C1_3 C4_3 118.7(15) . . ?
C3_3 C2_3 C7_3 127.0(18) . . ?
C3_3 C2_3 C8_3 130.4(16) . . ?
C7_3 C2_3 C8_3 102.6(16) . . ?
C4_3 C3_3 C2_3 117.1(17) . . ?
C4_3 C3_3 H3_3 121.5 . . ?
C2_3 C3_3 H3_3 121.5 . . ?
C3_3 C4_3 C5_3 120.8(16) . . ?
C3_3 C4_3 C1_3 121.3(16) . . ?
C5_3 C4_3 C1_3 117.8(16) . . ?
C4_3 C5_3 C6_3 122.0(18) . . ?
C4_3 C5_3 H5_3 119.0 . . ?
C6_3 C5_3 H5_3 119.0 . . ?
C5_3 C6_3 C7_3 118.7(18) . . ?
C5_3 C6_3 H6_3 120.6 . . ?
C7_3 C6_3 H6_3 120.6 . . ?
N1_3 C7_3 C2_3 115.8(18) . . ?
N1_3 C7_3 C6_3 129.9(16) . . ?
C2_3 C7_3 C6_3 114.0(18) . . ?
C13_3 C8_3 C9_3 118.6(17) . . ?
C13_3 C8_3 C2_3 106.5(15) . . ?
C9_3 C8_3 C2_3 134.9(17) . . ?
C10_3 C9_3 C8_3 120.8(16) . . ?
C10_3 C9_3 H9_3 119.6 . . ?
C8_3 C9_3 H9_3 119.6 . . ?
C11_3 C10_3 C9_3 119.3(15) . . ?
C11_3 C10_3 C14_3 121.6(15) . . ?
C9_3 C10_3 C14_3 119.1(15) . . ?
C10_3 C11_3 C12_3 122.7(16) . . ?
C10_3 C11_3 H11_3 118.7 . . ?
C12_3 C11_3 H11_3 118.7 . . ?
C13_3 C12_3 C11_3 112.1(17) . . ?
C13_3 C12_3 H12_3 124.0 . . ?
C11_3 C12_3 H12_3 124.0 . . ?
C8_3 C13_3 C12_3 126.4(19) . . ?
C8_3 C13_3 N1_3 112.0(16) . . ?
C12_3 C13_3 N1_3 121.5(17) . . ?
O3_3 C14_3 O4_3 129.3(14) . . ?
O3_3 C14_3 C10_3 118.3(14) . . ?
O4_3 C14_3 C10_3 112.3(14) . . ?
C16_3 C15_3 C20_3 120.0 . . ?
C16_3 C15_3 H15_3 120.0 . . ?
C20_3 C15_3 H15_3 120.0 . . ?
C17_3 C16_3 C15_3 120.0 . . ?
C17_3 C16_3 H16_3 120.0 . . ?
C15_3 C16_3 H16_3 120.0 . . ?
C16_3 C17_3 C18_3 120.0 . . ?
C16_3 C17_3 Br1_3 111.1(12) . . ?
C18_3 C17_3 Br1_3 128.6(12) . . ?
C19_3 C18_3 C17_3 120.0 . . ?
C19_3 C18_3 H18_3 120.0 . . ?
C17_3 C18_3 H18_3 120.0 . . ?
C18_3 C19_3 C20_3 120.0 . . ?
C18_3 C19_3 H19_3 120.0 . . ?
C20_3 C19_3 H19_3 120.0 . . ?
C19_3 C20_3 C15_3 120.0 . . ?
C19_3 C20_3 N1_3 122.9(15) . . ?
C15_3 C20_3 N1_3 117.1(15) . . ?
C1_4 O1_4 Cu1 123.1(12) . . ?
C1_4 O2_4 Cu2 120.7(10) . . ?
C14_4 O3_4 Cu5 119.8(10) . 3_466 ?
C14_4 O4_4 Cu6 121.2(11) . 3_466 ?
C7_4 N1_4 C13_4 104.1(15) . . ?
C7_4 N1_4 C20_4 125.4(15) . . ?
C13_4 N1_4 C20_4 129.8(18) . . ?
O1_4 C1_4 O2_4 126.8(16) . . ?
O1_4 C1_4 C4_4 116.3(15) . . ?
O2_4 C1_4 C4_4 116.7(14) . . ?
C3_4 C2_4 C7_4 122.5(18) . . ?
C3_4 C2_4 C8_4 138.3(14) . . ?
C7_4 C2_4 C8_4 99.1(16) . . ?
C4_4 C3_4 C2_4 119.3(16) . . ?
C4_4 C3_4 H3A_4 120.4 . . ?
C2_4 C3_4 H3A_4 120.4 . . ?
C5_4 C4_4 C3_4 121.5(18) . . ?
C5_4 C4_4 C1_4 121.0(16) . . ?
C3_4 C4_4 C1_4 117.4(15) . . ?
C4_4 C5_4 C6_4 123.5(18) . . ?
C4_4 C5_4 H5_4 118.2 . . ?
C6_4 C5_4 H5_4 118.2 . . ?
C5_4 C6_4 C7_4 115.9(15) . . ?
C5_4 C6_4 H6_4 122.0 . . ?
C7_4 C6_4 H6_4 122.0 . . ?
N1_4 C7_4 C2_4 115.8(17) . . ?
N1_4 C7_4 C6_4 128.1(14) . . ?
C2_4 C7_4 C6_4 115.8(18) . . ?
C13_4 C8_4 C9_4 117.5(19) . . ?
C13_4 C8_4 C2_4 112.4(14) . . ?
C9_4 C8_4 C2_4 129.7(18) . . ?
C8_4 C9_4 C10_4 122.4(18) . . ?
C8_4 C9_4 H9_4 118.8 . . ?
C10_4 C9_4 H9_4 118.8 . . ?
C9_4 C10_4 C14_4 123.2(17) . . ?
C9_4 C10_4 C11_4 115.9(15) . . ?
C14_4 C10_4 C11_4 120.6(17) . . ?
C12_4 C11_4 C10_4 120.9(19) . . ?
C12_4 C11_4 H11_4 119.6 . . ?
C10_4 C11_4 H11_4 119.6 . . ?
C11_4 C12_4 C13_4 117(2) . . ?
C11_4 C12_4 H12_4 121.4 . . ?
C13_4 C12_4 H12_4 121.4 . . ?
C8_4 C13_4 C12_4 125.7(19) . . ?
C8_4 C13_4 N1_4 108.4(18) . . ?
C12_4 C13_4 N1_4 125.9(19) . . ?
O4_4 C14_4 O3_4 128.7(15) . . ?
O4_4 C14_4 C10_4 115.9(16) . . ?
O3_4 C14_4 C10_4 114.6(17) . . ?
C16_4 C15_4 C20_4 120.0 . . ?
C16_4 C15_4 H15_4 120.0 . . ?
C20_4 C15_4 H15_4 120.0 . . ?
C17_4 C16_4 C15_4 120.0 . . ?
C17_4 C16_4 H16_4 120.0 . . ?
C15_4 C16_4 H16_4 120.0 . . ?
C18_4 C17_4 C16_4 120.0 . . ?
C18_4 C17_4 Br1_4 119.1(9) . . ?
C16_4 C17_4 Br1_4 120.9(9) . . ?
C17_4 C18_4 C19_4 120.0 . . ?
C17_4 C18_4 H18_4 120.0 . . ?
C19_4 C18_4 H18_4 120.0 . . ?
C18_4 C19_4 C20_4 120.0 . . ?
C18_4 C19_4 H19_4 120.0 . . ?
C20_4 C19_4 H19_4 120.0 . . ?
C19_4 C20_4 C15_4 120.0 . . ?
C19_4 C20_4 N1_4 120.2(13) . . ?
C15_4 C20_4 N1_4 119.6(13) . . ?
C1_5 O1_5 Cu3 122.4(12) . . ?
C1_5 O2_5 Cu4 122.2(14) . . ?
C14_5 O3_5 Cu5 121.2(10) . . ?
C14_5 O4_5 Cu6 122.0(13) . . ?
C13_5 N1_5 C7_5 109(2) . . ?
C13_5 N1_5 C20_5 126(2) . . ?
C7_5 N1_5 C20_5 125.0(16) . . ?
O2_5 C1_5 O1_5 126.0(19) . . ?
O2_5 C1_5 C4_5 112.1(18) . . ?
O1_5 C1_5 C4_5 121.7(17) . . ?
C8_5 C2_5 C7_5 105(2) . . ?
C8_5 C2_5 C3_5 133.8(18) . . ?
C7_5 C2_5 C3_5 121(2) . . ?
C4_5 C3_5 C2_5 115(2) . . ?
C4_5 C3_5 H3_5 122.4 . . ?
C2_5 C3_5 H3_5 122.4 . . ?
C5_5 C4_5 C3_5 120(2) . . ?
C5_5 C4_5 C1_5 127.8(19) . . ?
C3_5 C4_5 C1_5 112.4(19) . . ?
C6_5 C5_5 C4_5 128(2) . . ?
C6_5 C5_5 H5_5 116.0 . . ?
C4_5 C5_5 H5_5 116.0 . . ?
C5_5 C6_5 C7_5 119(2) . . ?
C5_5 C6_5 H6_5 120.5 . . ?
C7_5 C6_5 H6_5 120.5 . . ?
N1_5 C7_5 C2_5 109.0(19) . . ?
N1_5 C7_5 C6_5 134(2) . . ?
C2_5 C7_5 C6_5 117(2) . . ?
C13_5 C8_5 C2_5 106.9(16) . . ?
C13_5 C8_5 C9_5 117(2) . . ?
C2_5 C8_5 C9_5 136(2) . . ?
C10_5 C9_5 C8_5 127(2) . . ?
C10_5 C9_5 H9_5 116.4 . . ?
C8_5 C9_5 H9_5 116.4 . . ?
C9_5 C10_5 C11_5 115.4(17) . . ?
C9_5 C10_5 C14_5 130(2) . . ?
C11_5 C10_5 C14_5 114.3(19) . . ?
C12_5 C11_5 C10_5 121(2) . . ?
C12_5 C11_5 H11_5 119.4 . . ?
C10_5 C11_5 H11_5 119.4 . . ?
C11_5 C12_5 C13_5 117(2) . . ?
C11_5 C12_5 H12_5 121.7 . . ?
C13_5 C12_5 H12_5 121.7 . . ?
N1_5 C13_5 C8_5 110(2) . . ?
N1_5 C13_5 C12_5 127(2) . . ?
C8_5 C13_5 C12_5 122(2) . . ?
O4_5 C14_5 O3_5 127.3(15) . . ?
O4_5 C14_5 C10_5 124(2) . . ?
O3_5 C14_5 C10_5 108.5(17) . . ?
C16_5 C15_5 C20_5 120.0 . . ?
C16_5 C15_5 H15_5 120.0 . . ?
C20_5 C15_5 H15_5 120.0 . . ?
C17_5 C16_5 C15_5 120.0 . . ?
C17_5 C16_5 H16_5 120.0 . . ?
C15_5 C16_5 H16_5 120.0 . . ?
C16_5 C17_5 C18_5 120.0 . . ?
C16_5 C17_5 Br1_5 121.2(11) . . ?
C18_5 C17_5 Br1_5 118.8(11) . . ?
C19_5 C18_5 C17_5 120.0 . . ?
C19_5 C18_5 H18_5 120.0 . . ?
C17_5 C18_5 H18_5 120.0 . . ?
C18_5 C19_5 C20_5 120.0 . . ?
C18_5 C19_5 H19_5 120.0 . . ?
C20_5 C19_5 H19_5 120.0 . . ?
C19_5 C20_5 C15_5 120.0 . . ?
C19_5 C20_5 N1_5 120.0(14) . . ?
C15_5 C20_5 N1_5 119.9(14) . . ?
C1_6 O1_6 Cu3 120.6(13) . . ?
C1_6 O2_6 Cu4 126.2(12) . . ?
C14_6 O3_6 Cu5 119.5(13) . 3_466 ?
C14_6 O4_6 Cu6 124.3(10) . 3_466 ?
C13_6 N1_6 C20_6 131(2) . . ?
C13_6 N1_6 C7_6 107.3(17) . . ?
C20_6 N1_6 C7_6 122.1(19) . . ?
O2_6 C1_6 O1_6 124.5(19) . . ?
O2_6 C1_6 C4_6 122.8(18) . . ?
O1_6 C1_6 C4_6 112.6(18) . . ?
C7_6 C2_6 C8_6 113(2) . . ?
C7_6 C2_6 C3_6 112(2) . . ?
C8_6 C2_6 C3_6 134.2(17) . . ?
C4_6 C3_6 C2_6 125.7(19) . . ?
C4_6 C3_6 H3A_6 117.2 . . ?
C2_6 C3_6 H3A_6 117.2 . . ?
C3_6 C4_6 C5_6 118(2) . . ?
C3_6 C4_6 C1_6 126.7(19) . . ?
C5_6 C4_6 C1_6 114.9(19) . . ?
C6_6 C5_6 C4_6 122(2) . . ?
C6_6 C5_6 H5_6 118.8 . . ?
C4_6 C5_6 H5_6 118.8 . . ?
C7_6 C6_6 C5_6 114.0(19) . . ?
C7_6 C6_6 H6_6 123.0 . . ?
C5_6 C6_6 H6_6 123.0 . . ?
C6_6 C7_6 C2_6 127(2) . . ?
C6_6 C7_6 N1_6 127.7(18) . . ?
C2_6 C7_6 N1_6 105(2) . . ?
C9_6 C8_6 C2_6 139(2) . . ?
C9_6 C8_6 C13_6 115(2) . . ?
C2_6 C8_6 C13_6 105.6(17) . . ?
C10_6 C9_6 C8_6 120(2) . . ?
C10_6 C9_6 H9_6 119.8 . . ?
C8_6 C9_6 H9_6 119.8 . . ?
C11_6 C10_6 C9_6 116.4(19) . . ?
C11_6 C10_6 C14_6 124(2) . . ?
C9_6 C10_6 C14_6 119(2) . . ?
C12_6 C11_6 C10_6 135(3) . . ?
C12_6 C11_6 H11_6 112.6 . . ?
C10_6 C11_6 H11_6 112.6 . . ?
C11_6 C12_6 C13_6 109(2) . . ?
C11_6 C12_6 H12_6 125.4 . . ?
C13_6 C12_6 H12_6 125.4 . . ?
N1_6 C13_6 C12_6 127(2) . . ?
N1_6 C13_6 C8_6 109(2) . . ?
C12_6 C13_6 C8_6 124(2) . . ?
O4_6 C14_6 O3_6 124.8(15) . . ?
O4_6 C14_6 C10_6 116.9(19) . . ?
O3_6 C14_6 C10_6 118(2) . . ?
C16_6 C15_6 C20_6 120.0 . . ?
C16_6 C15_6 H15_6 120.0 . . ?
C20_6 C15_6 H15_6 120.0 . . ?
C15_6 C16_6 C17_6 120.0 . . ?
C15_6 C16_6 H16_6 120.0 . . ?
C17_6 C16_6 H16_6 120.0 . . ?
C18_6 C17_6 C16_6 120.0 . . ?
C18_6 C17_6 Br1_6 118.2(12) . . ?
C16_6 C17_6 Br1_6 121.7(12) . . ?
C17_6 C18_6 C19_6 120.0 . . ?
C17_6 C18_6 H18_6 120.0 . . ?
C19_6 C18_6 H18_6 120.0 . . ?
C20_6 C19_6 C18_6 120.0 . . ?
C20_6 C19_6 H19_6 120.0 . . ?
C18_6 C19_6 H19_6 120.0 . . ?
C19_6 C20_6 C15_6 120.0 . . ?
C19_6 C20_6 N1_6 119.4(15) . . ?
C15_6 C20_6 N1_6 119.6(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1_1 1.963(13) . ?
Cu1 O1_3 1.965(12) . ?
Cu1 O1_4 1.989(14) . ?
Cu1 O1_2 2.020(15) . ?
Cu1 O1 2.172(13) . ?
Cu1 Cu2 2.635(3) . ?
Cu2 O2_3 1.949(13) . ?
Cu2 O2_4 1.959(13) . ?
Cu2 O2_2 1.964(14) . ?
Cu2 O2_1 1.943(13) . ?
Cu2 N1 2.150(14) . ?
Cu3 O3_1 1.963(12) . ?
Cu3 O1_5 1.971(17) . ?
Cu3 O1_6 1.996(15) . ?
Cu3 O3_3 2.006(12) 3_466 ?
Cu3 O2 2.146(14) . ?
Cu3 Cu4 2.625(4) . ?
Cu4 O2_6 1.939(16) . ?
Cu4 O4_3 1.983(12) 3_466 ?
Cu4 O4_1 1.992(11) . ?
Cu4 O2_5 2.002(16) . ?
Cu4 N2 2.128(15) . ?
Cu5 O3_6 1.950(13) 3_466 ?
Cu5 O3_2 1.972(12) . ?
Cu5 O3_5 1.969(13) . ?
Cu5 O3_4 1.979(12) 3_466 ?
Cu5 O3 2.163(16) . ?
Cu5 Cu6 2.644(4) . ?
Cu6 O4_5 1.894(13) . ?
Cu6 O4_6 1.938(14) 3_466 ?
Cu6 O4_4 2.003(12) 3_466 ?
Cu6 O4_2 2.036(13) . ?
Cu6 N3 2.198(16) . ?
N1 C5 1.40(3) . ?
N1 C1 1.42(3) . ?
N2 C11 1.35(3) . ?
N2 C6 1.43(3) . ?
C1 C2 1.41(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.54(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.34(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.24(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.30(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.32(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.22(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.48(3) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
Br1_1 C17_1 1.873(12) . ?
O1_1 C1_1 1.190(19) . ?
O2_1 C1_1 1.32(2) . ?
O3_1 C14_1 1.27(2) . ?
O4_1 C14_1 1.28(2) . ?
N1_1 C13_1 1.34(3) . ?
N1_1 C7_1 1.41(3) . ?
N1_1 C20_1 1.41(2) . ?
C1_1 C4_1 1.491(13) . ?
C2_1 C7_1 1.385(12) . ?
C2_1 C3_1 1.41(3) . ?
C2_1 C8_1 1.49(3) . ?
C3_1 C4_1 1.37(3) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.44(3) . ?
C5_1 C6_1 1.42(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.35(3) . ?
C6_1 H6_1 0.9500 . ?
C8_1 C9_1 1.384(12) . ?
C8_1 C13_1 1.39(3) . ?
C9_1 C10_1 1.42(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.39(3) . ?
C10_1 C14_1 1.491(13) . ?
C11_1 C12_1 1.43(3) . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.34(3) . ?
C12_1 H12_1 0.9500 . ?
C15_1 C16_1 1.3900 . ?
C15_1 C20_1 1.3900 . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.3900 . ?
C16_1 H16_1 0.9500 . ?
C17_1 C18_1 1.3900 . ?
C18_1 C19_1 1.3900 . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.3900 . ?
C19_1 H19_1 0.9500 . ?
Br1_2 C17_2 1.804(12) . ?
O1_2 C1_2 1.30(2) . ?
O2_2 C1_2 1.25(2) . ?
O3_2 C14_2 1.27(3) . ?
O4_2 C14_2 1.16(2) . ?
N1_2 C7_2 1.31(3) . ?
N1_2 C13_2 1.32(3) . ?
N1_2 C20_2 1.47(2) . ?
C1_2 C4_2 1.506(13) . ?
C2_2 C7_2 1.387(12) . ?
C2_2 C3_2 1.49(3) . ?
C2_2 C8_2 1.49(3) . ?
C3_2 C4_2 1.27(3) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.38(3) . ?
C5_2 C6_2 1.35(3) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.49(3) . ?
C6_2 H6_2 0.9500 . ?
C8_2 C9_2 1.379(12) . ?
C8_2 C13_2 1.38(3) . ?
C9_2 C10_2 1.50(3) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.46(3) . ?
C10_2 C14_2 1.531(13) . ?
C11_2 C12_2 1.33(3) . ?
C11_2 H11A_2 0.9500 . ?
C12_2 C13_2 1.47(3) . ?
C12_2 H12A_2 0.9500 . ?
C15_2 C16_2 1.3900 . ?
C15_2 C20_2 1.3900 . ?
C15_2 H15_2 0.9500 . ?
C16_2 C17_2 1.3900 . ?
C16_2 H16_2 0.9500 . ?
C17_2 C18_2 1.3900 . ?
C18_2 C19_2 1.3900 . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.3900 . ?
C19_2 H19_2 0.9500 . ?
Br1_3 C17_3 1.847(14) . ?
O1_3 C1_3 1.24(2) . ?
O2_3 C1_3 1.26(2) . ?
O3_3 C14_3 1.23(2) . ?
O4_3 C14_3 1.32(2) . ?
N1_3 C7_3 1.29(2) . ?
N1_3 C20_3 1.43(2) . ?
N1_3 C13_3 1.47(3) . ?
C1_3 C4_3 1.526(13) . ?
C2_3 C3_3 1.38(3) . ?
C2_3 C7_3 1.379(12) . ?
C2_3 C8_3 1.49(3) . ?
C3_3 C4_3 1.35(3) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.40(3) . ?
C5_3 C6_3 1.37(3) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.47(3) . ?
C6_3 H6_3 0.9500 . ?
C8_3 C13_3 1.29(3) . ?
C8_3 C9_3 1.387(12) . ?
C9_3 C10_3 1.39(2) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.35(3) . ?
C10_3 C14_3 1.499(13) . ?
C11_3 C12_3 1.44(3) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.44(3) . ?
C12_3 H12_3 0.9500 . ?
C15_3 C16_3 1.3900 . ?
C15_3 C20_3 1.3900 . ?
C15_3 H15_3 0.9500 . ?
C16_3 C17_3 1.3900 . ?
C16_3 H16_3 0.9500 . ?
C17_3 C18_3 1.3900 . ?
C18_3 C19_3 1.3900 . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.3900 . ?
C19_3 H19_3 0.9500 . ?
Br1_4 C17_4 1.822(9) . ?
O1_4 C1_4 1.234(19) . ?
O2_4 C1_4 1.29(2) . ?
O3_4 C14_4 1.30(2) . ?
O4_4 C14_4 1.23(2) . ?
N1_4 C7_4 1.37(3) . ?
N1_4 C13_4 1.42(3) . ?
N1_4 C20_4 1.455(18) . ?
C1_4 C4_4 1.500(13) . ?
C2_4 C3_4 1.38(3) . ?
C2_4 C7_4 1.404(12) . ?
C2_4 C8_4 1.46(3) . ?
C3_4 C4_4 1.36(3) . ?
C3_4 H3A_4 0.9500 . ?
C4_4 C5_4 1.33(2) . ?
C5_4 C6_4 1.37(3) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C7_4 1.52(3) . ?
C6_4 H6_4 0.9500 . ?
C8_4 C13_4 1.35(3) . ?
C8_4 C9_4 1.386(12) . ?
C9_4 C10_4 1.40(3) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C14_4 1.474(13) . ?
C10_4 C11_4 1.47(3) . ?
C11_4 C12_4 1.39(3) . ?
C11_4 H11_4 0.9500 . ?
C12_4 C13_4 1.36(3) . ?
C12_4 H12_4 0.9500 . ?
C15_4 C16_4 1.3900 . ?
C15_4 C20_4 1.3900 . ?
C15_4 H15_4 0.9500 . ?
C16_4 C17_4 1.3900 . ?
C16_4 H16_4 0.9500 . ?
C17_4 C18_4 1.3900 . ?
C18_4 C19_4 1.3900 . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.3900 . ?
C19_4 H19_4 0.9500 . ?
Br1_5 C17_5 1.867(14) . ?
O1_5 C1_5 1.26(2) . ?
O2_5 C1_5 1.27(2) . ?
O3_5 C14_5 1.28(2) . ?
O4_5 C14_5 1.26(2) . ?
N1_5 C13_5 1.32(3) . ?
N1_5 C7_5 1.34(3) . ?
N1_5 C20_5 1.44(3) . ?
C1_5 C4_5 1.507(14) . ?
C2_5 C8_5 1.40(3) . ?
C2_5 C7_5 1.408(13) . ?
C2_5 C3_5 1.47(3) . ?
C3_5 C4_5 1.39(3) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.34(3) . ?
C5_5 C6_5 1.27(3) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C7_5 1.43(3) . ?
C6_5 H6_5 0.9500 . ?
C8_5 C13_5 1.36(3) . ?
C8_5 C9_5 1.418(12) . ?
C9_5 C10_5 1.28(3) . ?
C9_5 H9_5 0.9500 . ?
C10_5 C11_5 1.50(3) . ?
C10_5 C14_5 1.515(13) . ?
C11_5 C12_5 1.40(3) . ?
C11_5 H11_5 0.9500 . ?
C12_5 C13_5 1.44(3) . ?
C12_5 H12_5 0.9500 . ?
C15_5 C16_5 1.3900 . ?
C15_5 C20_5 1.3900 . ?
C15_5 H15_5 0.9500 . ?
C16_5 C17_5 1.3900 . ?
C16_5 H16_5 0.9500 . ?
C17_5 C18_5 1.3900 . ?
C18_5 C19_5 1.3900 . ?
C18_5 H18_5 0.9500 . ?
C19_5 C20_5 1.3900 . ?
C19_5 H19_5 0.9500 . ?
Br1_6 C17_6 1.813(12) . ?
O1_6 C1_6 1.27(2) . ?
O2_6 C1_6 1.26(2) . ?
O3_6 C14_6 1.33(2) . ?
O4_6 C14_6 1.31(3) . ?
N1_6 C13_6 1.43(3) . ?
N1_6 C20_6 1.42(2) . ?
N1_6 C7_6 1.43(3) . ?
C1_6 C4_6 1.496(13) . ?
C2_6 C7_6 1.388(12) . ?
C2_6 C8_6 1.37(3) . ?
C2_6 C3_6 1.46(3) . ?
C3_6 C4_6 1.26(3) . ?
C3_6 H3A_6 0.9500 . ?
C4_6 C5_6 1.45(3) . ?
C5_6 C6_6 1.39(3) . ?
C5_6 H5_6 0.9500 . ?
C6_6 C7_6 1.39(3) . ?
C6_6 H6_6 0.9500 . ?
C8_6 C9_6 1.384(13) . ?
C8_6 C13_6 1.41(3) . ?
C9_6 C10_6 1.37(3) . ?
C9_6 H9_6 0.9500 . ?
C10_6 C11_6 1.29(3) . ?
C10_6 C14_6 1.503(13) . ?
C11_6 C12_6 1.25(3) . ?
C11_6 H11_6 0.9500 . ?
C12_6 C13_6 1.45(4) . ?
C12_6 H12_6 0.9500 . ?
C15_6 C16_6 1.3900 . ?
C15_6 C20_6 1.3900 . ?
C15_6 H15_6 0.9500 . ?
C16_6 C17_6 1.3900 . ?
C16_6 H16_6 0.9500 . ?
C17_6 C18_6 1.3900 . ?
C18_6 C19_6 1.3900 . ?
C18_6 H18_6 0.9500 . ?
C19_6 C20_6 1.3900 . ?
C19_6 H19_6 0.9500 . ?
