#------------------------------------------------------------------------------
#$Date: 2019-07-09 10:45:02 +0300 (Tue, 09 Jul 2019) $
#$Revision: 216873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/20/1552055.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_1552055
loop_
_publ_author_name
'Vincent Guillerm'
'Lukasz J. Weselinski'
'Youssef Belmabkhout'
'Amy J. Cairns'
'Valerio D Elia'
'Lukasz Wojtas'
'Karim Adil'
'Mohamed Eddaoudi'
_publ_section_title
;
 Discovery and introduction of a (3,18)-connected net as an ideal
 blueprint for the design of metal-organic frameworks
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              673
_journal_page_last               680
_journal_paper_doi               10.1038/nchem.1982
_journal_volume                  6
_journal_year                    2014
_chemical_formula_sum            'C72 H35 Cu3 N O15'
_chemical_formula_weight         1344.63
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   37.1384(13)
_cell_length_b                   37.1384(13)
_cell_length_c                   74.478(4)
_cell_measurement_temperature    150(2)
_cell_volume                     88962(6)
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2008); OLEX2 (2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008); OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ' BRUKER ApexII X8 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1147
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            85124
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        33.410
_diffrn_reflns_theta_max         33.406
_diffrn_reflns_theta_min         1.186
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.5582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.301
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             8172
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     471
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0638
_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)+(0.1180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1846
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4379
_reflns_number_total             6223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.1982-s3.cif
_cod_data_source_block           gea-MOF-2_(KAUST_Mohamed_EDDAOUDI)
_cod_original_cell_volume        88963(8)
_cod_database_code               1552055
_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.
;
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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 0.45344(2) 0.54656(2) 0.55818(2) 0.0880(8) Uani 1 2 d S T P A .
Cu2 Cu 0.41934(2) 0.58066(2) 0.57717(2) 0.0860(8) Uani 1 2 d S T P A .
Cu4 Cu 0.81790(3) 0.63580(6) 0.2500 0.0966(10) Uani 1 4 d S T P A .
Cu3 Cu 0.85880(3) 0.71760(7) 0.2500 0.1013(10) Uani 1 4 d S T P A .
O8 O 0.44745(14) 0.62632(13) 0.56011(6) 0.0970(17) Uani 1 1 d D . . . .
O2 O 0.57449(16) 0.49892(14) 0.42476(7) 0.1090(19) Uani 1 1 d D . . . .
O4 O 0.81938(18) 0.71268(17) 0.26848(6) 0.1114(19) Uani 1 1 d D . . . .
O9 O 0.48481(13) 0.51519(13) 0.54342(8) 0.174(3) Uani 1 2 d S T P . .
O3 O 0.78376(15) 0.64242(18) 0.26872(6) 0.1072(19) Uani 1 1 d D . . . .
O7 O 0.47688(14) 0.59632(17) 0.54387(6) 0.1093(18) Uani 1 1 d D . . . .
O1 O 0.60381(14) 0.46974(16) 0.40829(6) 0.1061(18) Uani 1 1 d D . . . .
O10 O 0.39014(10) 0.60986(10) 0.59334(10) 0.149(3) Uani 1 2 d S T P . .
O5 O 0.78232(15) 0.5646(3) 0.2500 0.140(4) Uani 1 4 d S T P . .
C20B_a C 0.7883(6) 0.6780(5) 0.2730(3) 0.080(5) Uiso 0.5 1 d D . P A 1
C41B_a C 0.4673(5) 0.6234(5) 0.5468(2) 0.091(4) Uiso 0.5 1 d D . P A 1
C38B_a C 0.4784(4) 0.6591(4) 0.53401(17) 0.095(7) Uiso 0.5 1 d DG . P A 1
C39B_a C 0.4743(4) 0.6938(5) 0.53718(16) 0.083(7) Uiso 0.5 1 d G U P A 1
H39B_a H 0.4604 0.6950 0.5477 0.099 Uiso 0.5 1 calc R U P A 1
C40B_a C 0.4905(4) 0.7265(4) 0.5250(2) 0.072(7) Uani 0.5 1 d G U P A 1
C35B_a C 0.5108(4) 0.7247(4) 0.50968(18) 0.091(7) Uani 0.5 1 d G U P A 1
C36B_a C 0.5150(4) 0.6900(5) 0.50651(15) 0.119(8) Uani 0.5 1 d G U P A 1
H36B_a H 0.5289 0.6888 0.4960 0.143 Uiso 0.5 1 calc R U P A 1
C37B_a C 0.4988(4) 0.6573(4) 0.5187(2) 0.122(7) Uiso 0.5 1 d G U P A 1
H37B_a H 0.5016 0.6336 0.5165 0.146 Uiso 0.5 1 calc R U P A 1
C17B_a C 0.7565(4) 0.6728(4) 0.28734(12) 0.072(6) Uiso 0.5 1 d DG U P A 1
C16B_a C 0.7658(3) 0.7092(3) 0.29638(16) 0.083(5) Uiso 0.5 1 d G . P A 1
H16B_a H 0.7877 0.7352 0.2922 0.099 Uiso 0.5 1 calc R U P A 1
C15B_a C 0.7430(4) 0.7076(4) 0.31147(16) 0.104(8) Uani 0.5 1 d G U P A 1
H15B_a H 0.7494 0.7325 0.3177 0.125 Uiso 0.5 1 calc R U P A 1
C14B_a C 0.7109(4) 0.6696(5) 0.31752(15) 0.098(8) Uani 0.5 1 d DG U P A 1
C19B_a C 0.7016(4) 0.6332(4) 0.30848(18) 0.100(7) Uani 0.5 1 d G U P A 1
H19B_a H 0.6797 0.6073 0.3126 0.121 Uiso 0.5 1 calc R U P A 1
C18B_a C 0.7244(4) 0.6348(3) 0.29338(16) 0.098(6) Uiso 0.5 1 d G . P A 1
H18B_a H 0.7180 0.6100 0.2872 0.118 Uiso 0.5 1 calc R U P A 1
N1B_a N 0.5199(5) 0.7599(3) 0.5006(2) 0.119(9) Uani 0.5 2 d DS TU P A 1
C2B_a C 0.6016(3) 0.5279(3) 0.39754(12) 0.060(5) Uiso 0.5 1 d DG U P A 1
C7B_a C 0.5899(3) 0.5579(3) 0.39908(13) 0.133(7) Uiso 0.5 1 d G U P A 1
H7B_a H 0.5707 0.5554 0.4081 0.160 Uiso 0.5 1 calc R U P A 1
C6B_a C 0.6063(3) 0.5917(3) 0.38741(15) 0.158(8) Uani 0.5 1 d G U P A 1
H6B_a H 0.5983 0.6122 0.3885 0.190 Uiso 0.5 1 calc DR U P A 1
C5B_a C 0.6344(3) 0.5953(3) 0.37420(13) 0.095(6) Uani 0.5 1 d DG U P A 1
C4B_a C 0.6461(3) 0.5653(3) 0.37266(12) 0.137(7) Uani 0.5 1 d G U P A 1
H4B_a H 0.6653 0.5678 0.3636 0.164 Uiso 0.5 1 calc DR U P A 1
C3B_a C 0.6297(4) 0.5315(3) 0.38433(13) 0.102(6) Uiso 0.5 1 d G U P A 1
H3B_a H 0.6377 0.5110 0.3833 0.123 Uiso 0.5 1 calc R U P A 1
C13B_a C 0.6710(4) 0.6322(3) 0.34543(13) 0.101(7) Uani 0.5 1 d DG U P A 1
H13B_a H 0.6735 0.6086 0.3426 0.122 Uiso 0.5 1 calc DR U P A 1
C12B_a C 0.6861(4) 0.6656(4) 0.33359(12) 0.119(8) Uani 0.5 1 d DG U P A 1
C11B_a C 0.6824(4) 0.7001(3) 0.33770(15) 0.147(9) Uani 0.5 1 d DG U P A 1
H11B_a H 0.6927 0.7229 0.3296 0.177 Uiso 0.5 1 calc R U P A 1
C10B_a C 0.6636(4) 0.7012(3) 0.35365(16) 0.187(11) Uani 0.5 1 d DG U P A 1
C9B_a C 0.6484(4) 0.6679(3) 0.36549(14) 0.182(12) Uani 0.5 1 d DG U P A 1
H9B_a H 0.6355 0.6687 0.3764 0.219 Uiso 0.5 1 calc DR U P A 1
C8B_a C 0.6521(4) 0.6334(3) 0.36138(13) 0.106(7) Uani 0.5 1 d DG U P A 1
O6 O 0.89471(19) 0.7894(4) 0.2500 0.171(5) Uani 1 4 d S T P . .
C1B_a C 0.5920(6) 0.4953(5) 0.4114(2) 0.08(2) Uiso 0.5 1 d D . P A 1
C21B_a C 0.6554(8) 0.7336(6) 0.3589(3) 0.236(15) Uani 0.5 1 d D U P A 1
C25B_a C 0.6338(5) 0.7855(5) 0.3913(3) 0.240(15) Uani 0.5 1 d D U P A 1
H25B_a H 0.6281 0.7609 0.3975 0.288 Uiso 0.5 1 calc R U P A 1
C23B_a C 0.6581(8) 0.8290(4) 0.3647(3) 0.32(3) Uani 0.5 2 d DS TU P A 1
H23B_a H 0.6689 0.8344 0.3528 0.382 Uiso 0.5 2 calc R U P A 1
C26B_a C 0.6263(7) 0.8132(3) 0.3995(3) 0.29(3) Uani 0.5 2 d DS TU P A 1
C24B_a C 0.6501(6) 0.7924(7) 0.3735(3) 0.228(14) Uani 0.5 1 d D U P A 1
C27B_a C 0.6085(11) 0.8042(6) 0.4171(3) 0.234(18) Uani 0.5 2 d DS TU P A 1
C28B_a C 0.5893(10) 0.7946(5) 0.4310(3) 0.205(12) Uani 0.5 2 d DS TU P A 1
C22B_a C 0.6528(8) 0.7612(7) 0.3647(3) 0.231(13) Uani 0.5 1 d D U P A 1
C32B_a C 0.5387(5) 0.7693(2) 0.4834(2) 0.134(9) Uiso 0.5 2 d DGS U P A 1
C33B_a C 0.5744(5) 0.8073(2) 0.4803(2) 0.109(14) Uiso 0.25 1 d DG . P A 1
H33B_a H 0.5865 0.8270 0.4897 0.131 Uiso 0.25 1 calc R U P A 1
C34B_a C 0.5925(5) 0.8164(5) 0.4633(3) 0.122(17) Uiso 0.25 1 d DG . P A 1
H34B_a H 0.6169 0.8423 0.4612 0.147 Uiso 0.25 1 calc R U P A 1
C29B_a C 0.5749(6) 0.7875(7) 0.4495(2) 0.140(9) Uiso 0.5 2 d DG U P A 1
C30B_a C 0.5391(6) 0.7496(6) 0.4527(2) 0.180(17) Uiso 0.25 1 d DG . P A 1
H30B_a H 0.5270 0.7299 0.4433 0.216 Uiso 0.25 1 calc R U P A 1
C31B_a C 0.5210(5) 0.7405(3) 0.4696(2) 0.129(13) Uiso 0.25 1 d DG . P A 1
H31B_a H 0.4966 0.7146 0.4718 0.155 Uiso 0.25 1 calc R U P A 1
C12A_b C 0.7156(4) 0.6826(5) 0.34048(14) 0.132(8) Uani 0.5 1 d DG U P A 2
C11A_b C 0.7164(4) 0.7186(4) 0.34627(17) 0.166(10) Uani 0.5 1 d G U P A 2
H11A_b H 0.7292 0.7429 0.3391 0.199 Uiso 0.5 1 calc R U P A 2
C10A_b C 0.6985(5) 0.7189(4) 0.36261(19) 0.202(13) Uani 0.5 1 d DG U P A 2
C9A_b C 0.6797(5) 0.6833(4) 0.37316(15) 0.192(13) Uani 0.5 1 d DG U P A 2
H9A_b H 0.6675 0.6836 0.3843 0.230 Uiso 0.5 1 calc DR U P A 2
C8A_b C 0.6789(4) 0.6473(4) 0.36738(16) 0.123(8) Uani 0.5 1 d DG U P A 2
C13A_b C 0.6968(4) 0.6470(4) 0.35104(17) 0.118(8) Uani 0.5 1 d G U P A 2
H13A_b H 0.6963 0.6224 0.3471 0.142 Uiso 0.5 1 calc DR U P A 2
C21A_b C 0.6957(9) 0.7550(6) 0.3688(3) 0.244(15) Uani 0.5 1 d D U P A 2
C22A_b C 0.6997(7) 0.7852(7) 0.3763(3) 0.246(13) Uani 0.5 1 d D U P A 2
C24A_b C 0.6945(5) 0.8170(7) 0.3846(3) 0.221(13) Uani 0.5 1 d D U P A 2
C23A_b C 0.7019(7) 0.8509(3) 0.3763(3) 0.31(3) Uani 0.5 2 d DS TU P A 2
H23A_b H 0.7124 0.8562 0.3643 0.371 Uiso 0.5 2 calc R U P A 2
C25A_b C 0.6789(5) 0.8057(5) 0.4022(3) 0.208(11) Uani 0.5 1 d D U P A 2
H25A_b H 0.6740 0.7807 0.4078 0.249 Uiso 0.5 1 calc R U P A 2
C26A_b C 0.6711(6) 0.8355(3) 0.4109(3) 0.26(2) Uani 0.5 2 d DS TU P A 2
C27A_b C 0.6558(9) 0.8279(5) 0.4286(3) 0.240(17) Uani 0.5 2 d DS TU P A 2
C28A_b C 0.6341(9) 0.8170(5) 0.4412(3) 0.194(12) Uani 0.5 2 d DS TU P A 2
C32A_b C 0.5715(5) 0.7857(3) 0.4910(2) 0.116(9) Uiso 0.5 2 d DGS U P A 2
C33A_b C 0.6092(5) 0.8221(2) 0.4892(2) 0.170(16) Uiso 0.25 1 d DG . P A 2
H33A_b H 0.6204 0.8408 0.4991 0.204 Uiso 0.25 1 calc R U P A 2
C34A_b C 0.6306(4) 0.8315(5) 0.4730(3) 0.147(15) Uiso 0.25 1 d DG . P A 2
H34A_b H 0.6571 0.8560 0.4721 0.177 Uiso 0.25 1 calc R U P A 2
C29A_b C 0.6144(6) 0.8063(7) 0.4587(2) 0.143(10) Uiso 0.5 2 d DG U P A 2
C30A_b C 0.5767(7) 0.7672(7) 0.4605(2) 0.19(3) Uiso 0.25 1 d DG . P A 2
H30A_b H 0.5666 0.7480 0.4508 0.228 Uiso 0.25 1 calc R U P A 2
C31A_b C 0.5553(6) 0.7579(3) 0.4767(2) 0.17(2) Uiso 0.25 1 d DG . P A 2
H31A_b H 0.5296 0.7326 0.4780 0.210 Uiso 0.25 1 calc R U P A 2
N1A_b N 0.5493(5) 0.7746(3) 0.5073(2) 0.100(8) Uani 0.5 2 d DS TU P A 2
C20A_b C 0.7980(6) 0.6783(5) 0.2752(2) 0.080(5) Uiso 0.5 1 d D . P A 2
C17A_b C 0.7763(4) 0.6802(4) 0.29215(13) 0.074(5) Uiso 0.5 1 d DG U P A 2
C16A_b C 0.7907(3) 0.7176(4) 0.30128(17) 0.098(6) Uiso 0.5 1 d G . P A 2
H16A_b H 0.8140 0.7422 0.2969 0.117 Uiso 0.5 1 calc R U P A 2
C15A_b C 0.7709(4) 0.7189(4) 0.31690(17) 0.137(9) Uani 0.5 1 d G U P A 2
H15A_b H 0.7807 0.7445 0.3231 0.164 Uiso 0.5 1 calc R U P A 2
C14A_b C 0.7368(5) 0.6829(6) 0.32338(15) 0.110(8) Uani 0.5 1 d DG U P A 2
C19A_b C 0.7224(4) 0.6456(4) 0.31425(18) 0.165(12) Uani 0.5 1 d G U P A 2
H19A_b H 0.6991 0.6210 0.3187 0.197 Uiso 0.5 1 calc R U P A 2
C18A_b C 0.7422(4) 0.6442(3) 0.29863(17) 0.099(7) Uiso 0.5 1 d G . P A 2
H18A_b H 0.7325 0.6187 0.2924 0.119 Uiso 0.5 1 calc R U P A 2
C2A_b C 0.6272(3) 0.5402(3) 0.40202(13) 0.071(5) Uiso 0.5 1 d DG . P A 2
C7A_b C 0.6156(3) 0.5702(3) 0.40448(13) 0.082(5) Uiso 0.5 1 d G . P A 2
H7A_b H 0.5956 0.5663 0.4134 0.099 Uiso 0.5 1 calc R U P A 2
C6A_b C 0.6333(4) 0.6058(3) 0.39394(17) 0.138(8) Uani 0.5 1 d G U P A 2
H6A_b H 0.6254 0.6263 0.3956 0.165 Uiso 0.5 1 calc DR U P A 2
C5A_b C 0.6625(4) 0.6116(3) 0.38092(16) 0.120(8) Uani 0.5 1 d DG U P A 2
C4A_b C 0.6741(3) 0.5816(4) 0.37846(15) 0.157(9) Uani 0.5 1 d G U P A 2
H4A_b H 0.6940 0.5855 0.3696 0.188 Uiso 0.5 1 calc DR U P A 2
C3A_b C 0.6564(4) 0.5460(4) 0.38900(16) 0.146(8) Uiso 0.5 1 d G . P A 2
H3A_b H 0.6643 0.5255 0.3873 0.175 Uiso 0.5 1 calc R U P A 2
C1A_b C 0.5992(8) 0.5009(6) 0.4125(3) 0.09(2) Uiso 0.5 1 d D . P A 2
C38A_b C 0.4965(4) 0.6664(3) 0.53720(15) 0.059(6) Uiso 0.5 1 d DG . P A 2
C39A_b C 0.4908(3) 0.6997(4) 0.54140(14) 0.062(6) Uiso 0.5 1 d G U P A 2
H39A_b H 0.4739 0.6978 0.5513 0.074 Uiso 0.5 1 calc R U P A 2
C40A_b C 0.5099(4) 0.7357(3) 0.5311(2) 0.062(7) Uani 0.5 1 d G U P A 2
C35A_b C 0.5347(4) 0.7384(3) 0.51657(19) 0.098(8) Uani 0.5 1 d G U P A 2
C36A_b C 0.5404(3) 0.7051(5) 0.51237(15) 0.114(8) Uani 0.5 1 d G U P A 2
H36A_b H 0.5573 0.7070 0.5025 0.137 Uiso 0.5 1 calc R U P A 2
C37A_b C 0.5213(4) 0.6691(4) 0.52269(17) 0.084(6) Uiso 0.5 1 d G U P A 2
H37A_b H 0.5252 0.6464 0.5198 0.101 Uiso 0.5 1 calc R U P A 2
C41A_b C 0.4724(5) 0.6266(5) 0.5480(2) 0.091(4) Uiso 0.5 1 d D . P 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'
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
O7 Cu1 O7 89.9(3) 19_665 .
O7 Cu1 O2 169.7(2) 19_665 7_556
O7 Cu1 O2 89.7(2) . 7_556
O7 Cu1 O2 89.7(2) 19_665 13_666
O7 Cu1 O2 169.7(2) . 13_666
O2 Cu1 O2 88.9(3) 7_556 13_666
O7 Cu1 O9 97.0(2) 19_665 .
O7 Cu1 O9 97.0(2) . .
O2 Cu1 O9 93.3(2) 7_556 .
O2 Cu1 O9 93.3(2) 13_666 .
O7 Cu1 Cu2 86.01(16) 19_665 .
O7 Cu1 Cu2 86.01(16) . .
O2 Cu1 Cu2 83.68(15) 7_556 .
O2 Cu1 Cu2 83.68(15) 13_666 .
O9 Cu1 Cu2 175.8(2) . .
O1 Cu2 O1 88.9(3) 7_556 13_666
O1 Cu2 O8 89.99(19) 7_556 .
O1 Cu2 O8 169.3(2) 13_666 .
O1 Cu2 O8 169.3(2) 7_556 19_665
O1 Cu2 O8 89.99(19) 13_666 19_665
O8 Cu2 O8 89.1(3) . 19_665
O1 Cu2 O10 94.5(2) 7_556 .
O1 Cu2 O10 94.5(2) 13_666 .
O8 Cu2 O10 96.2(2) . .
O8 Cu2 O10 96.2(2) 19_665 .
O1 Cu2 Cu1 85.60(15) 7_556 .
O1 Cu2 Cu1 85.60(15) 13_666 .
O8 Cu2 Cu1 83.70(14) . .
O8 Cu2 Cu1 83.70(14) 19_665 .
O10 Cu2 Cu1 179.8(2) . .
O3 Cu4 O3 89.2(3) . 20_655
O3 Cu4 O3 167.7(3) . 11_655
O3 Cu4 O3 89.5(3) 20_655 11_655
O3 Cu4 O3 89.5(3) . 16_556
O3 Cu4 O3 167.7(3) 20_655 16_556
O3 Cu4 O3 89.2(3) 11_655 16_556
O3 Cu4 O5 96.17(17) . .
O3 Cu4 O5 96.17(17) 20_655 .
O3 Cu4 O5 96.17(17) 11_655 .
O3 Cu4 O5 96.17(17) 16_556 .
O3 Cu4 Cu3 83.83(17) . .
O3 Cu4 Cu3 83.83(17) 20_655 .
O3 Cu4 Cu3 83.83(17) 11_655 .
O3 Cu4 Cu3 83.83(17) 16_556 .
O5 Cu4 Cu3 180.0 . .
O4 Cu3 O4 89.8(3) . 16_556
O4 Cu3 O4 89.5(3) . 20_655
O4 Cu3 O4 170.7(3) 16_556 20_655
O4 Cu3 O4 170.7(3) . 11_655
O4 Cu3 O4 89.5(3) 16_556 11_655
O4 Cu3 O4 89.8(3) 20_655 11_655
O4 Cu3 O6 94.66(16) . .
O4 Cu3 O6 94.66(16) 16_556 .
O4 Cu3 O6 94.66(17) 20_655 .
O4 Cu3 O6 94.66(16) 11_655 .
O4 Cu3 Cu4 85.34(16) . .
O4 Cu3 Cu4 85.34(16) 16_556 .
O4 Cu3 Cu4 85.34(16) 20_655 .
O4 Cu3 Cu4 85.34(16) 11_655 .
O6 Cu3 Cu4 180.00(11) . .
C41B_a O8 Cu2 121.0(8) . .
C41A_b O8 Cu2 122.2(8) . .
C1B_a O2 Cu1 121.0(9) . 13_666
C1A_b O2 Cu1 125.1(8) . 13_666
C20A_b O4 Cu3 116.7(9) . .
C20B_a O4 Cu3 122.8(8) . .
C20A_b O3 Cu4 116.3(9) . .
C20B_a O3 Cu4 122.7(8) . .
C41B_a O7 Cu1 120.4(8) . .
C41A_b O7 Cu1 121.7(8) . .
C1B_a O1 Cu2 118.3(8) . 13_666
C1A_b O1 Cu2 122.2(8) . 13_666
O4 C20B_a O3 124.0(13) . .
O4 C20B_a C17B_a 124.5(13) . .
O3 C20B_a C17B_a 110.4(12) . .
O7 C41B_a O8 128.1(14) . .
O7 C41B_a C38B_a 122.4(14) . .
O8 C41B_a C38B_a 109.5(13) . .
C39B_a C38B_a C37B_a 120.0 . .
C39B_a C38B_a C41B_a 126.6(13) . .
C37B_a C38B_a C41B_a 113.1(13) . .
C40B_a C39B_a C38B_a 120.0 . .
C40B_a C39B_a H39B_a 120.0 . .
C38B_a C39B_a H39B_a 120.0 . .
C39B_a C40B_a C35B_a 120.0 . .
C39B_a C40B_a C40B_a 131.3 . 21_565
C35B_a C40B_a C40B_a 108.7 . 21_565
N1B_a C35B_a C40B_a 103.9(14) . .
N1B_a C35B_a C36B_a 136.0(14) . .
C40B_a C35B_a C36B_a 120.0 . .
C37B_a C36B_a C35B_a 120.0 . .
C37B_a C36B_a H36B_a 120.0 . .
C35B_a C36B_a H36B_a 120.0 . .
C36B_a C37B_a C38B_a 120.0 . .
C36B_a C37B_a H37B_a 120.0 . .
C38B_a C37B_a H37B_a 120.0 . .
C16B_a C17B_a C18B_a 120.0 . .
C16B_a C17B_a C20B_a 114.5(11) . .
C18B_a C17B_a C20B_a 124.7(10) . .
C15B_a C16B_a C17B_a 120.0 . .
C15B_a C16B_a H16B_a 120.0 . .
C17B_a C16B_a H16B_a 120.0 . .
C16B_a C15B_a C14B_a 120.0 . .
C16B_a C15B_a H15B_a 120.0 . .
C14B_a C15B_a H15B_a 120.0 . .
C15B_a C14B_a C19B_a 120.0 . .
C15B_a C14B_a C12B_a 122.9(11) . .
C19B_a C14B_a C12B_a 117.1(11) . .
C18B_a C19B_a C14B_a 120.0 . .
C18B_a C19B_a H19B_a 120.0 . .
C14B_a C19B_a H19B_a 120.0 . .
C19B_a C18B_a C17B_a 120.0 . .
C19B_a C18B_a H18B_a 120.0 . .
C17B_a C18B_a H18B_a 120.0 . .
C35B_a N1B_a C35B_a 114(3) 21_565 .
C35B_a N1B_a C32B_a 122.8(17) 21_565 .
C35B_a N1B_a C32B_a 122.8(10) . .
C7B_a C2B_a C3B_a 120.0 . .
C7B_a C2B_a C1B_a 123.4(9) . .
C3B_a C2B_a C1B_a 115.6(9) . .
C6B_a C7B_a C2B_a 120.0 . .
C6B_a C7B_a H7B_a 120.0 . .
C2B_a C7B_a H7B_a 120.0 . .
C7B_a C6B_a C5B_a 120.0 . .
C7B_a C6B_a H6B_a 120.0 . .
C5B_a C6B_a H6B_a 120.0 . .
C4B_a C5B_a C6B_a 120.0 . .
C4B_a C5B_a C8B_a 121.3(6) . .
C6B_a C5B_a C8B_a 118.7(6) . .
C3B_a C4B_a C5B_a 120.0 . .
C3B_a C4B_a H4B_a 120.0 . .
C5B_a C4B_a H4B_a 120.0 . .
C4B_a C3B_a C2B_a 120.0 . .
C4B_a C3B_a H3B_a 120.0 . .
C2B_a C3B_a H3B_a 120.0 . .
C12B_a C13B_a C8B_a 120.0 . .
C12B_a C13B_a H13B_a 120.0 . .
C8B_a C13B_a H13B_a 120.0 . .
C13B_a C12B_a C11B_a 120.0 . .
C13B_a C12B_a C14B_a 124.1(9) . .
C11B_a C12B_a C14B_a 115.5(9) . .
C10B_a C11B_a C12B_a 120.0 . .
C10B_a C11B_a H11B_a 120.0 . .
C12B_a C11B_a H11B_a 120.0 . .
C11B_a C10B_a C9B_a 120.0 . .
C11B_a C10B_a C21B_a 125.4(10) . .
C9B_a C10B_a C21B_a 114.5(10) . .
C10B_a C9B_a C8B_a 120.0 . .
C10B_a C9B_a H9B_a 120.0 . .
C8B_a C9B_a H9B_a 120.0 . .
C9B_a C8B_a C13B_a 120.0 . .
C9B_a C8B_a C5B_a 120.8(5) . .
C13B_a C8B_a C5B_a 119.2(5) . .
O2 C1B_a O1 129.3(14) . .
O2 C1B_a C2B_a 113.4(12) . .
O1 C1B_a C2B_a 117.2(13) . .
C22B_a C21B_a C10B_a 171(3) . .
C26B_a C25B_a C24B_a 121(2) . .
C26B_a C25B_a H25B_a 119.4 . .
C24B_a C25B_a H25B_a 119.4 . .
C24B_a C23B_a C24B_a 120(2) . 21_565
C24B_a C23B_a H23B_a 120.2 . .
C24B_a C23B_a H23B_a 120.2 21_565 .
C25B_a C26B_a C25B_a 122(2) . 21_565
C25B_a C26B_a C27B_a 119.2(10) . .
C25B_a C26B_a C27B_a 119.2(10) 21_565 .
C22B_a C24B_a C23B_a 121.6(19) . .
C22B_a C24B_a C25B_a 120(2) . .
C23B_a C24B_a C25B_a 118.4(19) . .
C28B_a C27B_a C26B_a 173(4) . .
C27B_a C28B_a C29B_a 168(4) . 21_565
C27B_a C28B_a C29B_a 168(4) . .
C29B_a C28B_a C29B_a 0.1(12) 21_565 .
C21B_a C22B_a C24B_a 174(3) . .
C31B_a C32B_a C33B_a 85.8(4) 21_565 .
C31B_a C32B_a C31B_a 64.7(7) 21_565 .
C33B_a C32B_a C31B_a 120.0 . .
C31B_a C32B_a C33B_a 120.0(5) 21_565 21_565
C33B_a C32B_a C33B_a 64.9(9) . 21_565
C31B_a C32B_a C33B_a 85.8(5) . 21_565
C31B_a C32B_a N1B_a 119.6(10) 21_565 .
C33B_a C32B_a N1B_a 120.4(7) . .
C31B_a C32B_a N1B_a 119.6(7) . .
C33B_a C32B_a N1B_a 120.4(10) 21_565 .
C32B_a C33B_a C34B_a 119.99(14) . .
C32B_a C33B_a H33B_a 120.0 . .
C34B_a C33B_a H33B_a 120.0 . .
C33B_a C34B_a C29B_a 120.0 . .
C33B_a C34B_a H34B_a 120.0 . .
C29B_a C34B_a H34B_a 120.0 . .
C29B_a C29B_a C30B_a 122(10) 21_565 21_565
C29B_a C29B_a C30B_a 58(10) 21_565 .
C30B_a C29B_a C30B_a 64.6(8) 21_565 .
C29B_a C29B_a C34B_a 122(10) 21_565 .
C30B_a C29B_a C34B_a 85.8(5) 21_565 .
C30B_a C29B_a C34B_a 120.0 . .
C29B_a C29B_a C34B_a 58(10) 21_565 21_565
C30B_a C29B_a C34B_a 120.0(5) 21_565 21_565
C30B_a C29B_a C34B_a 85.7(7) . 21_565
C34B_a C29B_a C34B_a 64.9(12) . 21_565
C29B_a C29B_a C28B_a 90(4) 21_565 .
C30B_a C29B_a C28B_a 115.1(16) 21_565 .
C30B_a C29B_a C28B_a 115.0(15) . .
C34B_a C29B_a C28B_a 124.8(15) . .
C34B_a C29B_a C28B_a 124.7(17) 21_565 .
C29B_a C30B_a C31B_a 120.02(6) . .
C29B_a C30B_a H30B_a 120.0 . .
C31B_a C30B_a H30B_a 120.0 . .
C30B_a C31B_a C32B_a 120.01(15) . .
C30B_a C31B_a H31B_a 120.0 . .
C32B_a C31B_a H31B_a 120.0 . .
C11A_b C12A_b C13A_b 120.0 . .
C11A_b C12A_b C14A_b 119.9(12) . .
C13A_b C12A_b C14A_b 120.0(11) . .
C12A_b C11A_b C10A_b 120.0 . .
C12A_b C11A_b H11A_b 120.0 . .
C10A_b C11A_b H11A_b 120.0 . .
C9A_b C10A_b C11A_b 120.0 . .
C9A_b C10A_b C21A_b 117.5(12) . .
C11A_b C10A_b C21A_b 122.4(12) . .
C8A_b C9A_b C10A_b 120.0 . .
C8A_b C9A_b H9A_b 120.0 . .
C10A_b C9A_b H9A_b 120.0 . .
C9A_b C8A_b C13A_b 120.0 . .
C9A_b C8A_b C5A_b 116.0(11) . .
C13A_b C8A_b C5A_b 123.6(12) . .
C8A_b C13A_b C12A_b 120.0 . .
C8A_b C13A_b H13A_b 120.0 . .
C12A_b C13A_b H13A_b 120.0 . .
C22A_b C21A_b C10A_b 166(3) . .
C21A_b C22A_b C24A_b 167(3) . .
C23A_b C24A_b C25A_b 125.8(19) . .
C23A_b C24A_b C22A_b 123(2) . .
C25A_b C24A_b C22A_b 111(2) . .
C24A_b C23A_b C24A_b 119(2) . 21_565
C24A_b C23A_b H23A_b 120.6 . .
C24A_b C23A_b H23A_b 120.6 21_565 .
C24A_b C25A_b C26A_b 113.8(18) . .
C24A_b C25A_b H25A_b 123.1 . .
C26A_b C25A_b H25A_b 123.1 . .
C27A_b C26A_b C25A_b 119.0(9) . 21_565
C27A_b C26A_b C25A_b 119.0(9) . .
C25A_b C26A_b C25A_b 122.1(18) 21_565 .
C28A_b C27A_b C26A_b 164(3) . .
C27A_b C28A_b C29A_b 169(3) . 21_565
C27A_b C28A_b C29A_b 169(3) . .
C29A_b C28A_b C29A_b 2.8(13) 21_565 .
C33A_b C32A_b C33A_b 56.3(9) 21_565 .
C33A_b C32A_b C31A_b 90.3(6) 21_565 .
C33A_b C32A_b C31A_b 119.97(5) . .
C33A_b C32A_b C31A_b 120.0(5) 21_565 21_565
C33A_b C32A_b C31A_b 90.3(4) . 21_565
C31A_b C32A_b C31A_b 63.3(9) . 21_565
C33A_b C32A_b N1A_b 121.9(10) 21_565 .
C33A_b C32A_b N1A_b 121.9(7) . .
C31A_b C32A_b N1A_b 118.1(7) . .
C31A_b C32A_b N1A_b 118.1(10) 21_565 .
C32A_b C33A_b C34A_b 120.18(15) . .
C32A_b C33A_b H33A_b 119.9 . .
C34A_b C33A_b H33A_b 119.9 . .
C29A_b C34A_b C33A_b 120.9 . .
C29A_b C34A_b H34A_b 119.6 . .
C33A_b C34A_b H34A_b 119.6 . .
C29A_b C29A_b C34A_b 115.4(14) 21_565 21_565
C29A_b C29A_b C34A_b 61.9(2) 21_565 .
C34A_b C29A_b C34A_b 53.5(14) 21_565 .
C29A_b C29A_b C30A_b 121.6(3) 21_565 .
C34A_b C29A_b C30A_b 91.9(8) 21_565 .
C34A_b C29A_b C30A_b 119.8 . .
C29A_b C29A_b C28A_b 88.6(13) 21_565 .
C34A_b C29A_b C28A_b 124.7(17) 21_565 .
C34A_b C29A_b C28A_b 122.3(16) . .
C30A_b C29A_b C28A_b 117.9(15) . .
C29A_b C29A_b C30A_b 56.1(11) 21_565 21_565
C34A_b C29A_b C30A_b 119.3(6) 21_565 21_565
C34A_b C29A_b C30A_b 89.0(5) . 21_565
C30A_b C29A_b C30A_b 65.4(9) . 21_565
C28A_b C29A_b C30A_b 115.4(17) . 21_565
C31A_b C30A_b C29A_b 118.95(6) . .
C31A_b C30A_b H30A_b 120.5 . .
C29A_b C30A_b H30A_b 120.5 . .
C30A_b C31A_b C32A_b 119.84(14) . .
C30A_b C31A_b H31A_b 120.1 . .
C32A_b C31A_b H31A_b 120.1 . .
C35A_b N1A_b C35A_b 104(2) . 21_565
C35A_b N1A_b C32A_b 127.6(9) . .
C35A_b N1A_b C32A_b 127.7(14) 21_565 .
O4 C20A_b O3 131.3(15) . .
O4 C20A_b C17A_b 111.8(13) . .
O3 C20A_b C17A_b 114.6(13) . .
C16A_b C17A_b C18A_b 120.0 . .
C16A_b C17A_b C20A_b 120.5(12) . .
C18A_b C17A_b C20A_b 119.5(12) . .
C15A_b C16A_b C17A_b 120.0 . .
C15A_b C16A_b H16A_b 120.0 . .
C17A_b C16A_b H16A_b 120.0 . .
C16A_b C15A_b C14A_b 120.0 . .
C16A_b C15A_b H15A_b 120.0 . .
C14A_b C15A_b H15A_b 120.0 . .
C19A_b C14A_b C15A_b 120.0 . .
C19A_b C14A_b C12A_b 118.2(12) . .
C15A_b C14A_b C12A_b 121.8(12) . .
C14A_b C19A_b C18A_b 120.0 . .
C14A_b C19A_b H19A_b 120.0 . .
C18A_b C19A_b H19A_b 120.0 . .
C19A_b C18A_b C17A_b 120.0 . .
C19A_b C18A_b H18A_b 120.0 . .
C17A_b C18A_b H18A_b 120.0 . .
C7A_b C2A_b C3A_b 120.0 . .
C7A_b C2A_b C1A_b 111.4(10) . .
C3A_b C2A_b C1A_b 127.7(10) . .
C2A_b C7A_b C6A_b 120.0 . .
C2A_b C7A_b H7A_b 120.0 . .
C6A_b C7A_b H7A_b 120.0 . .
C7A_b C6A_b C5A_b 120.0 . .
C7A_b C6A_b H6A_b 120.0 . .
C5A_b C6A_b H6A_b 120.0 . .
C4A_b C5A_b C6A_b 120.0 . .
C4A_b C5A_b C8A_b 117.3(12) . .
C6A_b C5A_b C8A_b 122.3(11) . .
C3A_b C4A_b C5A_b 120.0 . .
C3A_b C4A_b H4A_b 120.0 . .
C5A_b C4A_b H4A_b 120.0 . .
C4A_b C3A_b C2A_b 120.0 . .
C4A_b C3A_b H3A_b 120.0 . .
C2A_b C3A_b H3A_b 120.0 . .
O2 C1A_b O1 122.7(13) . .
O2 C1A_b C2A_b 123.5(13) . .
O1 C1A_b C2A_b 113.8(12) . .
C37A_b C38A_b C39A_b 120.0 . .
C37A_b C38A_b C41A_b 122.0(11) . .
C39A_b C38A_b C41A_b 117.9(11) . .
C40A_b C39A_b C38A_b 120.0 . .
C40A_b C39A_b H39A_b 120.0 . .
C38A_b C39A_b H39A_b 120.0 . .
C35A_b C40A_b C39A_b 120.0 . .
C35A_b C40A_b C40A_b 105.0 . 21_565
C39A_b C40A_b C40A_b 135.0 . 21_565
N1A_b C35A_b C40A_b 112.8(13) . .
N1A_b C35A_b C36A_b 127.2(13) . .
C40A_b C35A_b C36A_b 120.0 . .
C37A_b C36A_b C35A_b 120.0 . .
C37A_b C36A_b H36A_b 120.0 . .
C35A_b C36A_b H36A_b 120.0 . .
C36A_b C37A_b C38A_b 120.0 . .
C36A_b C37A_b H37A_b 120.0 . .
C38A_b C37A_b H37A_b 120.0 . .
O7 C41A_b O8 125.5(13) . .
O7 C41A_b C38A_b 117.6(13) . .
O8 C41A_b C38A_b 116.8(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.923(5) 19_665
Cu1 O7 1.923(5) .
Cu1 O2 1.947(5) 7_556
Cu1 O2 1.947(5) 13_666
Cu1 O9 2.298(7) .
Cu1 Cu2 2.6101(18) .
Cu2 O1 1.951(5) 7_556
Cu2 O1 1.951(5) 13_666
Cu2 O8 1.952(5) .
Cu2 O8 1.952(5) 19_665
Cu2 O10 2.232(7) .
Cu4 O3 1.981(5) .
Cu4 O3 1.981(5) 20_655
Cu4 O3 1.981(5) 11_655
Cu4 O3 1.981(5) 16_556
Cu4 O5 2.289(10) .
Cu4 Cu3 2.631(3) .
Cu3 O4 1.950(5) .
Cu3 O4 1.950(5) 16_556
Cu3 O4 1.950(5) 20_655
Cu3 O4 1.950(5) 11_655
Cu3 O6 2.310(12) .
O8 C41B_a 1.272(14) .
O8 C41A_b 1.288(14) .
O2 C1B_a 1.234(14) .
O2 C1A_b 1.270(14) .
O2 Cu1 1.947(5) 13_666
O4 C20A_b 1.224(14) .
O4 C20B_a 1.272(13) .
O3 C20A_b 1.257(14) .
O3 C20B_a 1.287(14) .
O7 C41B_a 1.244(14) .
O7 C41A_b 1.256(14) .
O1 C1B_a 1.251(14) .
O1 C1A_b 1.290(14) .
O1 Cu2 1.951(5) 13_666
C20B_a C17B_a 1.530(14) .
C41B_a C38B_a 1.511(15) .
C38B_a C39B_a 1.3900 .
C38B_a C37B_a 1.3900 .
C39B_a C40B_a 1.3900 .
C39B_a H39B_a 0.9500 .
C40B_a C35B_a 1.3900 .
C40B_a C40B_a 1.39(2) 21_565
C35B_a N1B_a 1.359(12) .
C35B_a C36B_a 1.3900 .
C36B_a C37B_a 1.3900 .
C36B_a H36B_a 0.9500 .
C37B_a H37B_a 0.9500 .
C17B_a C16B_a 1.3900 .
C17B_a C18B_a 1.3900 .
C16B_a C15B_a 1.3900 .
C16B_a H16B_a 0.9500 .
C15B_a C14B_a 1.3900 .
C15B_a H15B_a 0.9500 .
C14B_a C19B_a 1.3900 .
C14B_a C12B_a 1.472(10) .
C19B_a C18B_a 1.3900 .
C19B_a H19B_a 0.9500 .
C18B_a H18B_a 0.9500 .
N1B_a C35B_a 1.359(15) 21_565
N1B_a C32B_a 1.415(7) .
C2B_a C7B_a 1.3900 .
C2B_a C3B_a 1.3900 .
C2B_a C1B_a 1.489(16) .
C7B_a C6B_a 1.3900 .
C7B_a H7B_a 0.9500 .
C6B_a C5B_a 1.3900 .
C6B_a H6B_a 0.9500 .
C5B_a C4B_a 1.3900 .
C5B_a C8B_a 1.553(6) .
C4B_a C3B_a 1.3900 .
C4B_a H4B_a 0.9500 .
C3B_a H3B_a 0.9500 .
C13B_a C12B_a 1.3900 .
C13B_a C8B_a 1.3900 .
C13B_a H13B_a 0.9500 .
C12B_a C11B_a 1.3900 .
C11B_a C10B_a 1.3900 .
C11B_a H11B_a 0.9500 .
C10B_a C9B_a 1.3900 .
C10B_a C21B_a 1.433(14) .
C9B_a C8B_a 1.3900 .
C9B_a H9B_a 0.9500 .
C21B_a C22B_a 1.159(16) .
C25B_a C26B_a 1.334(19) .
C25B_a C24B_a 1.43(2) .
C25B_a H25B_a 0.9500 .
C23B_a C24B_a 1.40(2) .
C23B_a C24B_a 1.40(2) 21_565
C23B_a H23B_a 0.9500 .
C26B_a C25B_a 1.334(19) 21_565
C26B_a C27B_a 1.436(17) .
C24B_a C22B_a 1.380(15) .
C27B_a C28B_a 1.200(16) .
C28B_a C29B_a 1.458(15) 21_565
C28B_a C29B_a 1.458(15) .
C32B_a C31B_a 1.390(9) 21_565
C32B_a C33B_a 1.390(5) .
C32B_a C31B_a 1.390(5) .
C32B_a C33B_a 1.390(13) 21_565
C33B_a C34B_a 1.3900 .
C33B_a H33B_a 0.9500 .
C34B_a C29B_a 1.3910(11) .
C34B_a H34B_a 0.9500 .
C29B_a C29B_a 0.00(3) 21_565
C29B_a C30B_a 1.388(12) 21_565
C29B_a C30B_a 1.3890 .
C29B_a C34B_a 1.392(18) 21_565
C30B_a C31B_a 1.3900 .
C30B_a H30B_a 0.9500 .
C31B_a H31B_a 0.9500 .
C12A_b C11A_b 1.3900 .
C12A_b C13A_b 1.3900 .
C12A_b C14A_b 1.494(11) .
C11A_b C10A_b 1.3900 .
C11A_b H11A_b 0.9500 .
C10A_b C9A_b 1.3900 .
C10A_b C21A_b 1.466(15) .
C9A_b C8A_b 1.3900 .
C9A_b H9A_b 0.9500 .
C8A_b C13A_b 1.3900 .
C8A_b C5A_b 1.531(9) .
C13A_b H13A_b 0.9500 .
C21A_b C22A_b 1.196(16) .
C22A_b C24A_b 1.428(16) .
C24A_b C23A_b 1.31(3) .
C24A_b C25A_b 1.41(2) .
C23A_b C24A_b 1.31(3) 21_565
C23A_b H23A_b 0.9500 .
C25A_b C26A_b 1.43(2) .
C25A_b H25A_b 0.9500 .
C26A_b C27A_b 1.406(17) .
C26A_b C25A_b 1.43(2) 21_565
C27A_b C28A_b 1.170(17) .
C28A_b C29A_b 1.448(15) 21_565
C28A_b C29A_b 1.448(15) .
C32A_b C33A_b 1.383(11) 21_565
C32A_b C33A_b 1.383(4) .
C32A_b C31A_b 1.397(5) .
C32A_b C31A_b 1.397(10) 21_565
C32A_b N1A_b 1.409(7) .
C33A_b C34A_b 1.3900 .
C33A_b H33A_b 0.9500 .
C34A_b C29A_b 1.3497(11) .
C34A_b H34A_b 0.9500 .
C29A_b C29A_b 0.07(3) 21_565
C29A_b C34A_b 1.318(15) 21_565
C29A_b C30A_b 1.4320 .
C29A_b C30A_b 1.470(15) 21_565
C30A_b C31A_b 1.3900 .
C30A_b H30A_b 0.9500 .
C31A_b H31A_b 0.9500 .
N1A_b C35A_b 1.359(12) .
N1A_b C35A_b 1.359(16) 21_565
C20A_b C17A_b 1.520(15) .
C17A_b C16A_b 1.3900 .
C17A_b C18A_b 1.3900 .
C16A_b C15A_b 1.3900 .
C16A_b H16A_b 0.9500 .
C15A_b C14A_b 1.3900 .
C15A_b H15A_b 0.9500 .
C14A_b C19A_b 1.3900 .
C19A_b C18A_b 1.3900 .
C19A_b H19A_b 0.9500 .
C18A_b H18A_b 0.9500 .
C2A_b C7A_b 1.3900 .
C2A_b C3A_b 1.3900 .
C2A_b C1A_b 1.520(15) .
C7A_b C6A_b 1.3900 .
C7A_b H7A_b 0.9500 .
C6A_b C5A_b 1.3900 .
C6A_b H6A_b 0.9500 .
C5A_b C4A_b 1.3900 .
C4A_b C3A_b 1.3900 .
C4A_b H4A_b 0.9500 .
C3A_b H3A_b 0.9500 .
C38A_b C37A_b 1.3900 .
C38A_b C39A_b 1.3900 .
C38A_b C41A_b 1.521(15) .
C39A_b C40A_b 1.3900 .
C39A_b H39A_b 0.9500 .
C40A_b C35A_b 1.3900 .
C40A_b C40A_b 1.43(2) 21_565
C35A_b C36A_b 1.3900 .
C36A_b C37A_b 1.3900 .
C36A_b H36A_b 0.9500 .
C37A_b H37A_b 0.9500 .
