#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500787.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_4500787
loop_
_publ_author_name
'Fang, Zhen-Lan'
'Yu, Rong-Min'
'Wu, Xiao-Yuan'
'Huang, Jing-Shun'
'Lu, Can-Zhong'
_publ_section_title
;
 Microporous Metal--Organic Frameworks: Structures, in Situ Formation of
 Ligand, and Crystal-to-Crystal Transformations
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2546
_journal_paper_doi               10.1021/cg200300x
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C168 H154 Br5 Cu17 N60 O5'
_chemical_formula_sum            'C168 H154 Br5 Cu17 N60 O5'
_chemical_formula_weight         4573.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.384(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.014(5)
_cell_length_b                   37.956(8)
_cell_length_c                   25.085(8)
_cell_measurement_temperature    88(2)
_cell_volume                     17976(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9160
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.525
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    conster
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         15483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1056P)²+73.4501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                14270
_reflns_number_total             15483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200300x_si_001.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        17976(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500787
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.53904(3) 0.126611(12) 0.33228(2) 0.01581(13) Uani 1 1 d .
Cu2 Cu 0.5000 0.190282(18) 0.2500 0.01630(16) Uani 1 2 d S
Cu4 Cu 0.55122(3) -0.026320(12) 0.36623(2) 0.01846(14) Uani 1 1 d .
Cu3 Cu 1.09482(2) 0.254859(12) 0.50078(2) 0.01518(13) Uani 1 1 d .
Cu5 Cu 0.79563(2) 0.217639(13) 0.38377(2) 0.01659(13) Uani 1 1 d .
Cu9 Cu 1.00591(3) 0.328712(12) 0.43257(2) 0.01829(14) Uani 1 1 d .
Cu7 Cu 1.18555(3) 0.293306(13) 0.61800(2) 0.01893(14) Uani 1 1 d .
Cu6 Cu 1.14895(3) 0.330824(13) 0.40653(2) 0.01843(14) Uani 1 1 d .
Cu8 Cu 0.61018(3) 0.093178(12) 0.24663(2) 0.01705(13) Uani 1 1 d .
Br1 Br 1.13121(2) 0.321003(10) 0.510959(16) 0.01669(12) Uani 1 1 d .
Br3 Br 0.94003(5) 0.02374(2) 0.39720(4) 0.0667(2) Uani 1 1 d .
Br2 Br 0.51429(7) 0.38479(4) 0.33253(6) 0.0573(4) Uani 0.50 1 d P
O2W O 0.9010(3) 0.00326(15) 0.5140(3) 0.0739(15) Uani 1 1 d .
O1W O 0.8162(5) -0.03401(19) 0.5718(5) 0.131(4) Uani 1 1 d .
O3W O 0.8559(11) -0.0119(7) 0.1647(13) 0.29(2) Uani 0.50 1 d P
C7 C 1.2810(2) 0.29402(10) 0.45447(17) 0.0158(8) Uani 1 1 d .
C6 C 1.3543(2) 0.31638(12) 0.55071(19) 0.0225(9) Uani 1 1 d .
H6A H 1.3589 0.2936 0.5652 0.027 Uiso 1 1 calc R
C2 C 1.3838(3) 0.37796(13) 0.5637(2) 0.0292(10) Uani 1 1 d .
C3 C 1.3374(3) 0.38425(13) 0.5092(2) 0.0314(11) Uani 1 1 d .
H3A H 1.3304 0.4072 0.4956 0.038 Uiso 1 1 calc R
C5 C 1.3112(2) 0.32240(11) 0.49468(18) 0.0181(8) Uani 1 1 d .
C4 C 1.3020(2) 0.35726(12) 0.4752(2) 0.0250(9) Uani 1 1 d .
H4A H 1.2716 0.3621 0.4389 0.030 Uiso 1 1 calc R
C1 C 1.3903(3) 0.34394(13) 0.5850(2) 0.0273(10) Uani 1 1 d .
H1A H 1.4186 0.3395 0.6221 0.033 Uiso 1 1 calc R
C14 C 1.2159(2) 0.26557(11) 0.38097(17) 0.0151(8) Uani 1 1 d .
C10 C 1.1613(2) 0.25513(12) 0.32769(18) 0.0213(9) Uani 1 1 d .
C11 C 1.1208(2) 0.27984(14) 0.2892(2) 0.0282(10) Uani 1 1 d .
H11A H 1.1254 0.3036 0.2989 0.034 Uiso 1 1 calc R
C12 C 1.0735(3) 0.26992(17) 0.2365(2) 0.0377(13) Uani 1 1 d .
H12A H 1.0474 0.2870 0.2118 0.045 Uiso 1 1 calc R
C9 C 1.1526(3) 0.21981(13) 0.3113(2) 0.0272(10) Uani 1 1 d .
H9A H 1.1785 0.2026 0.3360 0.033 Uiso 1 1 calc R
C13 C 1.0654(3) 0.23475(17) 0.2207(2) 0.0364(13) Uani 1 1 d .
C8 C 1.1058(3) 0.20971(15) 0.2586(2) 0.0357(12) Uani 1 1 d .
H8A H 1.1014 0.1860 0.2487 0.043 Uiso 1 1 calc R
C21 C 0.6058(2) -0.09598(10) 0.38188(18) 0.0174(8) Uani 1 1 d .
C18 C 0.6704(2) -0.08612(11) 0.36996(19) 0.0214(9) Uani 1 1 d .
C19 C 0.6969(3) -0.10612(12) 0.3353(2) 0.0263(10) Uani 1 1 d .
H19A H 0.6713 -0.1255 0.3165 0.032 Uiso 1 1 calc R
C20 C 0.7612(3) -0.09770(13) 0.3282(2) 0.0324(11) Uani 1 1 d .
H20A H 0.7777 -0.1112 0.3043 0.039 Uiso 1 1 calc R
C17 C 0.7094(2) -0.05694(12) 0.3971(2) 0.0267(10) Uani 1 1 d .
H17A H 0.6922 -0.0430 0.4202 0.032 Uiso 1 1 calc R
C15 C 0.8007(3) -0.06925(14) 0.3566(3) 0.0357(12) Uani 1 1 d .
C16 C 0.7730(3) -0.04839(13) 0.3903(2) 0.0339(11) Uani 1 1 d .
H16A H 0.7977 -0.0286 0.4082 0.041 Uiso 1 1 calc R
C28 C 0.5122(2) -0.09346(10) 0.40662(18) 0.0175(8) Uani 1 1 d .
C26 C 0.4583(3) -0.04358(12) 0.4423(2) 0.0302(11) Uani 1 1 d .
H26A H 0.4955 -0.0295 0.4405 0.036 Uiso 1 1 calc R
C27 C 0.4071(3) -0.02931(14) 0.4613(3) 0.0405(14) Uani 1 1 d .
H27A H 0.4116 -0.0060 0.4734 0.049 Uiso 1 1 calc R
C25 C 0.4555(2) -0.07874(12) 0.4256(2) 0.0241(9) Uani 1 1 d .
C24 C 0.4011(3) -0.09938(14) 0.4311(2) 0.0331(11) Uani 1 1 d .
H24A H 0.4004 -0.1234 0.4236 0.040 Uiso 1 1 calc R
C23 C 0.3471(4) -0.08454(18) 0.4479(3) 0.0554(18) Uani 1 1 d .
H23A H 0.3096 -0.0986 0.4492 0.066 Uiso 1 1 calc R
C22 C 0.3489(4) -0.04860(18) 0.4629(3) 0.0577(18) Uani 1 1 d .
C32 C 0.7265(2) 0.14184(11) 0.41284(18) 0.0188(8) Uani 1 1 d .
C31 C 0.7628(3) 0.15477(12) 0.4666(2) 0.0267(10) Uani 1 1 d .
H31A H 0.7588 0.1785 0.4740 0.032 Uiso 1 1 calc R
C33 C 0.7332(3) 0.10660(12) 0.4024(2) 0.0258(10) Uani 1 1 d .
H33A H 0.7089 0.0972 0.3670 0.031 Uiso 1 1 calc R
C35 C 0.6826(2) 0.16556(11) 0.36761(18) 0.0167(8) Uani 1 1 d .
C30 C 0.8049(3) 0.13332(14) 0.5095(2) 0.0317(11) Uani 1 1 d .
H30A H 0.8276 0.1426 0.5452 0.038 Uiso 1 1 calc R
C34 C 0.7764(3) 0.08497(13) 0.4448(2) 0.0340(11) Uani 1 1 d .
H34A H 0.7810 0.0613 0.4372 0.041 Uiso 1 1 calc R
C29 C 0.8130(3) 0.09825(13) 0.4988(2) 0.0320(11) Uani 1 1 d .
C40 C 0.6487(2) 0.24266(11) 0.28042(17) 0.0168(8) Uani 1 1 d .
C39 C 0.7013(2) 0.24999(11) 0.25645(18) 0.0204(9) Uani 1 1 d .
H39A H 0.7395 0.2348 0.2625 0.024 Uiso 1 1 calc R
C38 C 0.6962(2) 0.27993(12) 0.22386(19) 0.0241(9) Uani 1 1 d .
H38A H 0.7317 0.2849 0.2086 0.029 Uiso 1 1 calc R
C41 C 0.5929(2) 0.26634(11) 0.27218(17) 0.0169(8) Uani 1 1 d .
H41A H 0.5587 0.2621 0.2890 0.020 Uiso 1 1 calc R
C42 C 0.6499(2) 0.20988(10) 0.31179(17) 0.0159(8) Uani 1 1 d .
C37 C 0.6390(2) 0.30254(12) 0.21360(18) 0.0235(9) Uani 1 1 d .
C36 C 0.5881(2) 0.29604(11) 0.23933(19) 0.0206(9) Uani 1 1 d .
H36A H 0.5508 0.3117 0.2343 0.025 Uiso 1 1 calc R
C49 C 0.5932(2) 0.02829(10) 0.30547(18) 0.0157(8) Uani 1 1 d .
C45 C 0.6342(2) 0.00538(11) 0.27978(18) 0.0185(8) Uani 1 1 d .
C46 C 0.6068(3) -0.02647(11) 0.2544(2) 0.0237(9) Uani 1 1 d .
H46A H 0.5645 -0.0350 0.2572 0.028 Uiso 1 1 calc R
C48 C 0.7060(4) -0.03357(14) 0.2208(3) 0.0413(14) Uani 1 1 d .
C44 C 0.6996(3) 0.01693(12) 0.2774(2) 0.0279(10) Uani 1 1 d .
H44A H 0.7190 0.0379 0.2950 0.033 Uiso 1 1 calc R
C47 C 0.6426(3) -0.04544(12) 0.2251(2) 0.0311(11) Uani 1 1 d .
H47A H 0.6236 -0.0666 0.2079 0.037 Uiso 1 1 calc R
C43 C 0.7353(3) -0.00258(14) 0.2491(3) 0.0390(13) Uani 1 1 d .
H43A H 0.7795 0.0049 0.2489 0.047 Uiso 1 1 calc R
C52 C 0.4126(3) 0.03669(12) 0.3663(2) 0.0243(9) Uani 1 1 d .
H52A H 0.4044 0.0180 0.3410 0.029 Uiso 1 1 calc R
C55 C 0.4364(3) 0.09182(12) 0.44226(19) 0.0265(10) Uani 1 1 d .
H55A H 0.4447 0.1105 0.4677 0.032 Uiso 1 1 calc R
C53 C 0.4764(2) 0.05494(10) 0.38038(17) 0.0171(8) Uani 1 1 d .
C56 C 0.5270(2) 0.04933(10) 0.34997(17) 0.0150(8) Uani 1 1 d .
C54 C 0.4874(3) 0.08279(11) 0.41929(18) 0.0223(9) Uani 1 1 d .
H54A H 0.5298 0.0952 0.4296 0.027 Uiso 1 1 calc R
C50 C 0.3723(3) 0.07365(13) 0.4283(2) 0.0309(11) Uani 1 1 d .
C51 C 0.3605(3) 0.04594(13) 0.3896(2) 0.0319(11) Uani 1 1 d .
H51A H 0.3179 0.0336 0.3793 0.038 Uiso 1 1 calc R
C60 C 0.9632(2) 0.19272(11) 0.46297(18) 0.0178(8) Uani 1 1 d .
C59 C 1.0145(2) 0.18406(11) 0.51522(18) 0.0186(8) Uani 1 1 d .
H59A H 1.0389 0.2020 0.5389 0.022 Uiso 1 1 calc R
C61 C 0.9273(2) 0.16537(11) 0.4279(2) 0.0226(9) Uani 1 1 d .
H61A H 0.8931 0.1704 0.3933 0.027 Uiso 1 1 calc R
C62 C 0.9426(3) 0.13063(12) 0.4447(2) 0.0273(10) Uani 1 1 d .
H62A H 0.9186 0.1126 0.4211 0.033 Uiso 1 1 calc R
C63 C 0.9477(2) 0.22943(10) 0.44509(17) 0.0157(8) Uani 1 1 d .
C58 C 1.0291(2) 0.14982(12) 0.53184(19) 0.0233(9) Uani 1 1 d .
H58A H 1.0629 0.1448 0.5667 0.028 Uiso 1 1 calc R
C57 C 0.9937(3) 0.12232(11) 0.4969(2) 0.0263(10) Uani 1 1 d .
C70 C 0.8921(2) 0.27614(11) 0.40575(17) 0.0162(8) Uani 1 1 d .
C69 C 0.7691(2) 0.29932(11) 0.38549(18) 0.0202(9) Uani 1 1 d .
H69A H 0.7609 0.2816 0.4082 0.024 Uiso 1 1 calc R
C68 C 0.7164(2) 0.32361(11) 0.3614(2) 0.0221(9) Uani 1 1 d .
H68A H 0.6734 0.3220 0.3680 0.026 Uiso 1 1 calc R
C67 C 0.7273(2) 0.35058(12) 0.32742(19) 0.0250(10) Uani 1 1 d .
C66 C 0.7919(3) 0.35135(12) 0.3168(2) 0.0262(10) Uani 1 1 d .
H66A H 0.7992 0.3685 0.2929 0.031 Uiso 1 1 calc R
C65 C 0.8449(2) 0.32707(11) 0.34131(19) 0.0220(9) Uani 1 1 d .
H65A H 0.8876 0.3284 0.3342 0.026 Uiso 1 1 calc R
C64 C 0.8348(2) 0.30060(11) 0.37662(18) 0.0176(8) Uani 1 1 d .
C77 C 1.1677(2) 0.35329(11) 0.68878(17) 0.0181(8) Uani 1 1 d .
C75 C 1.2411(2) 0.36602(11) 0.71242(18) 0.0202(9) Uani 1 1 d .
C74 C 1.2671(3) 0.37697(14) 0.7685(2) 0.0323(11) Uani 1 1 d .
H74A H 1.2405 0.3724 0.7919 0.039 Uiso 1 1 calc R
C76 C 1.2822(3) 0.37195(18) 0.6783(3) 0.0461(15) Uani 1 1 d .
H76A H 1.2659 0.3651 0.6405 0.055 Uiso 1 1 calc R
C73 C 1.3305(3) 0.39420(17) 0.7905(2) 0.0422(13) Uani 1 1 d .
H73A H 1.3456 0.4014 0.8281 0.051 Uiso 1 1 calc R
C72 C 1.3716(3) 0.4009(2) 0.7580(3) 0.066(2) Uani 1 1 d .
C71 C 1.3484(4) 0.3884(3) 0.7011(3) 0.081(3) Uani 1 1 d .
H71A H 1.3774 0.3911 0.6791 0.098 Uiso 1 1 calc R
C83 C 1.0179(2) 0.30024(11) 0.61192(17) 0.0169(8) Uani 1 1 d .
C82 C 1.0276(3) 0.26516(12) 0.62735(19) 0.0236(9) Uani 1 1 d .
H82A H 1.0701 0.2578 0.6538 0.028 Uiso 1 1 calc R
C81 C 0.9742(3) 0.24092(12) 0.6035(2) 0.0289(10) Uani 1 1 d .
H81A H 0.9810 0.2174 0.6146 0.035 Uiso 1 1 calc R
C79 C 0.9010(3) 0.28657(14) 0.5459(2) 0.0282(10) Uani 1 1 d .
H79A H 0.8595 0.2939 0.5182 0.034 Uiso 1 1 calc R
C80 C 0.9098(3) 0.25141(13) 0.5627(2) 0.0299(11) Uani 1 1 d .
C84 C 1.0710(2) 0.32633(10) 0.64405(18) 0.0171(8) Uani 1 1 d .
C78 C 0.9548(2) 0.31059(11) 0.57072(18) 0.0215(9) Uani 1 1 d .
H78A H 0.9485 0.3341 0.5597 0.026 Uiso 1 1 calc R
N2 N 0.55048(19) 0.07648(8) 0.32784(15) 0.0161(7) Uani 1 1 d .
N3 N 0.55290(19) 0.01851(8) 0.33751(14) 0.0150(7) Uani 1 1 d .
N4 N 0.59285(18) 0.06270(9) 0.29893(15) 0.0162(7) Uani 1 1 d .
N7 N 1.21823(18) 0.29566(9) 0.41044(15) 0.0153(7) Uani 1 1 d .
N8 N 1.27409(18) 0.24594(9) 0.40567(15) 0.0162(7) Uani 1 1 d .
N9 N 1.31559(17) 0.26431(9) 0.45306(14) 0.0143(7) Uani 1 1 d .
N11 N 0.99596(18) 0.25473(9) 0.45586(15) 0.0154(7) Uani 1 1 d .
N12 N 0.95978(18) 0.28500(9) 0.43083(15) 0.0165(7) Uani 1 1 d .
N13 N 0.88178(18) 0.24139(9) 0.41393(15) 0.0154(7) Uani 1 1 d .
N16 N 0.52924(18) -0.12697(9) 0.40746(16) 0.0184(7) Uani 1 1 d .
N17 N 0.59037(19) -0.12889(9) 0.39172(16) 0.0184(7) Uani 1 1 d .
N18 N 0.55752(19) -0.07326(9) 0.38935(15) 0.0187(7) Uani 1 1 d .
N21 N 1.11487(19) 0.37061(9) 0.69812(15) 0.0165(7) Uani 1 1 d .
N22 N 1.05283(18) 0.35324(8) 0.66994(15) 0.0161(7) Uani 1 1 d .
N23 N 1.14262(19) 0.32524(9) 0.65455(15) 0.0176(7) Uani 1 1 d .
N26 N 0.70685(18) 0.19632(9) 0.35301(15) 0.0164(7) Uani 1 1 d .
N27 N 0.61502(18) 0.16027(9) 0.33650(15) 0.0166(7) Uani 1 1 d .
N28 N 0.59385(18) 0.18862(8) 0.30081(15) 0.0153(7) Uani 1 1 d .
N15 N 0.6748(2) 0.37549(11) 0.3034(2) 0.0390(11) Uani 1 1 d .
H15A H 0.6350 0.3744 0.3095 0.047 Uiso 1 1 calc R
H15B H 0.6822 0.3920 0.2825 0.047 Uiso 1 1 calc R
N30 N 0.6319(3) 0.33100(12) 0.1780(2) 0.0378(11) Uani 1 1 d .
H30B H 0.6631 0.3348 0.1620 0.045 Uiso 1 1 calc R
H30C H 0.5962 0.3449 0.1719 0.045 Uiso 1 1 calc R
N5 N 0.3229(3) 0.08179(14) 0.4543(2) 0.0489(13) Uani 1 1 d .
H5A H 0.3316 0.0982 0.4792 0.059 Uiso 1 1 calc R
H5B H 0.2836 0.0704 0.4453 0.059 Uiso 1 1 calc R
N1 N 0.7417(4) -0.05270(14) 0.1914(3) 0.0626(18) Uani 1 1 d .
H1B H 0.7245 -0.0723 0.1754 0.075 Uiso 1 1 calc R
H1C H 0.7811 -0.0449 0.1891 0.075 Uiso 1 1 calc R
N25 N 0.8548(3) 0.22745(14) 0.5395(2) 0.0440(12) Uani 1 1 d .
H25A H 0.8158 0.2344 0.5149 0.053 Uiso 1 1 calc R
H25B H 0.8600 0.2057 0.5497 0.053 Uiso 1 1 calc R
N10 N 1.4229(2) 0.40573(11) 0.5968(2) 0.0362(10) Uani 1 1 d .
H10A H 1.4511 0.4017 0.6305 0.043 Uiso 1 1 calc R
H10B H 1.4186 0.4268 0.5833 0.043 Uiso 1 1 calc R
N14 N 1.0112(3) 0.08793(11) 0.5123(2) 0.0395(11) Uani 1 1 d .
H14A H 1.0441 0.0832 0.5437 0.047 Uiso 1 1 calc R
H14B H 0.9892 0.0711 0.4907 0.047 Uiso 1 1 calc R
N6 N 1.0171(3) 0.22513(18) 0.1683(2) 0.0519(14) Uani 1 1 d .
H6B H 0.9925 0.2410 0.1458 0.062 Uiso 1 1 calc R
H6C H 1.0120 0.2033 0.1585 0.062 Uiso 1 1 calc R
N29 N 0.8542(3) 0.07619(14) 0.5432(2) 0.0477(13) Uani 1 1 d .
H29A H 0.8740 0.0847 0.5765 0.057 Uiso 1 1 calc R
H29B H 0.8595 0.0543 0.5368 0.057 Uiso 1 1 calc R
N20 N 0.8673(3) -0.06182(14) 0.3532(3) 0.0551(15) Uani 1 1 d .
H20B H 0.8847 -0.0750 0.3333 0.066 Uiso 1 1 calc R
H20C H 0.8910 -0.0441 0.3712 0.066 Uiso 1 1 calc R
N19 N 0.2968(4) -0.0331(2) 0.4786(4) 0.103(3) Uani 1 1 d .
H19B H 0.2998 -0.0112 0.4876 0.123 Uiso 1 1 calc R
H19C H 0.2610 -0.0453 0.4795 0.123 Uiso 1 1 calc R
N24 N 1.4380(4) 0.4182(3) 0.7812(4) 0.142(5) Uani 1 1 d .
H24B H 1.4525 0.4246 0.8160 0.170 Uiso 1 1 calc R
H24C H 1.4637 0.4223 0.7603 0.170 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Cu1 N27 122.83(14) . .
N2 Cu1 N22 120.58(14) . 7_656
N27 Cu1 N22 116.56(14) . 7_656
N28 Cu2 N28 176.2(2) . 2_655
N3 Cu4 N18 172.06(15) . .
N11 Cu3 N9 157.26(14) . 7_756
N11 Cu3 Br1 105.06(10) . .
N9 Cu3 Br1 97.54(10) 7_756 .
N13 Cu5 N26 176.79(15) . .
N12 Cu9 N16 159.49(16) . 3
N12 Cu9 Br1 104.81(11) . .
N16 Cu9 Br1 93.88(11) 3 .
N8 Cu7 N23 166.56(15) 7_756 .
N8 Cu7 Br1 93.82(11) 7_756 .
N23 Cu7 Br1 97.61(11) . .
N17 Cu6 N7 166.55(15) 3 .
N17 Cu6 Br1 91.65(11) 3 .
N7 Cu6 Br1 100.13(10) . .
N21 Cu8 N4 168.63(15) 8_455 .
Cu3 Br1 Cu9 82.42(2) . .
Cu3 Br1 Cu7 74.58(2) . .
Cu9 Br1 Cu7 137.73(2) . .
Cu3 Br1 Cu6 98.97(2) . .
Cu9 Br1 Cu6 70.75(3) . .
Cu7 Br1 Cu6 146.91(2) . .
N9 C7 N7 111.3(3) . .
N9 C7 C5 122.9(4) . .
N7 C7 C5 125.5(4) . .
C1 C6 C5 121.1(4) . .
C1 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C1 C2 C3 118.9(4) . .
C1 C2 N10 120.5(5) . .
C3 C2 N10 120.6(5) . .
C4 C3 C2 121.4(5) . .
C4 C3 H3A 119.3 . .
C2 C3 H3A 119.3 . .
C4 C5 C6 118.0(4) . .
C4 C5 C7 118.6(4) . .
C6 C5 C7 123.2(4) . .
C3 C4 C5 120.5(5) . .
C3 C4 H4A 119.8 . .
C5 C4 H4A 119.8 . .
C2 C1 C6 119.9(5) . .
C2 C1 H1A 120.1 . .
C6 C1 H1A 120.1 . .
N8 C14 N7 110.4(3) . .
N8 C14 C10 122.4(4) . .
N7 C14 C10 127.1(4) . .
C9 C10 C11 117.0(4) . .
C9 C10 C14 120.5(4) . .
C11 C10 C14 122.2(4) . .
C10 C11 C12 121.9(5) . .
C10 C11 H11A 119.0 . .
C12 C11 H11A 119.0 . .
C13 C12 C11 120.5(5) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C8 C9 C10 121.4(5) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
C12 C13 C8 118.4(5) . .
C12 C13 N6 119.9(6) . .
C8 C13 N6 121.7(6) . .
C9 C8 C13 120.8(5) . .
C9 C8 H8A 119.6 . .
C13 C8 H8A 119.6 . .
N17 C21 N18 110.7(4) . .
N17 C21 C18 123.4(4) . .
N18 C21 C18 125.6(4) . .
C19 C18 C17 118.2(4) . .
C19 C18 C21 122.3(4) . .
C17 C18 C21 119.4(4) . .
C18 C19 C20 121.1(5) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C15 C20 C19 120.4(5) . .
C15 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C16 C17 C18 121.1(5) . .
C16 C17 H17A 119.5 . .
C18 C17 H17A 119.5 . .
C20 C15 N20 121.4(5) . .
C20 C15 C16 118.5(5) . .
N20 C15 C16 120.1(5) . .
C17 C16 C15 120.6(5) . .
C17 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
N16 C28 N18 110.6(4) . .
N16 C28 C25 125.7(4) . .
N18 C28 C25 123.5(4) . .
C27 C26 C25 121.4(5) . .
C27 C26 H26A 119.3 . .
C25 C26 H26A 119.3 . .
C26 C27 C22 122.0(5) . .
C26 C27 H27A 119.0 . .
C22 C27 H27A 119.0 . .
C24 C25 C26 117.7(4) . .
C24 C25 C28 122.1(4) . .
C26 C25 C28 120.1(4) . .
C25 C24 C23 120.9(5) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.6 . .
C24 C23 C22 120.9(5) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
N19 C22 C27 120.7(6) . .
N19 C22 C23 122.6(6) . .
C27 C22 C23 116.7(5) . .
C33 C32 C31 118.3(4) . .
C33 C32 C35 120.9(4) . .
C31 C32 C35 120.8(4) . .
C30 C31 C32 122.1(4) . .
C30 C31 H31A 119.0 . .
C32 C31 H31A 119.0 . .
C32 C33 C34 120.1(4) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
N27 C35 N26 110.8(4) . .
N27 C35 C32 125.7(4) . .
N26 C35 C32 123.5(4) . .
C29 C30 C31 119.8(5) . .
C29 C30 H30A 120.1 . .
C31 C30 H30A 120.1 . .
C33 C34 C29 121.2(5) . .
C33 C34 H34A 119.4 . .
C29 C34 H34A 119.4 . .
C30 C29 C34 118.5(5) . .
C30 C29 N29 119.6(5) . .
C34 C29 N29 121.8(5) . .
C41 C40 C39 119.1(4) . .
C41 C40 C42 119.7(4) . .
C39 C40 C42 121.1(4) . .
C38 C39 C40 119.8(4) . .
C38 C39 H39A 120.1 . .
C40 C39 H39A 120.1 . .
C39 C38 C37 120.9(4) . .
C39 C38 H38A 119.6 . .
C37 C38 H38A 119.6 . .
C36 C41 C40 120.6(4) . .
C36 C41 H41A 119.7 . .
C40 C41 H41A 119.7 . .
N28 C42 N26 111.3(4) . .
N28 C42 C40 122.6(4) . .
N26 C42 C40 126.0(4) . .
N30 C37 C38 120.5(4) . .
N30 C37 C36 120.1(4) . .
C38 C37 C36 119.3(4) . .
C41 C36 C37 120.1(4) . .
C41 C36 H36A 119.9 . .
C37 C36 H36A 119.9 . .
N4 C49 N3 111.3(3) . .
N4 C49 C45 120.7(4) . .
N3 C49 C45 128.1(3) . .
C46 C45 C44 119.0(4) . .
C46 C45 C49 121.2(4) . .
C44 C45 C49 119.6(4) . .
C47 C46 C45 120.0(4) . .
C47 C46 H46A 120.0 . .
C45 C46 H46A 120.0 . .
C47 C48 N1 121.2(6) . .
C47 C48 C43 118.4(4) . .
N1 C48 C43 120.3(6) . .
C43 C44 C45 120.4(5) . .
C43 C44 H44A 119.8 . .
C45 C44 H44A 119.8 . .
C48 C47 C46 121.4(5) . .
C48 C47 H47A 119.3 . .
C46 C47 H47A 119.3 . .
C44 C43 C48 120.7(5) . .
C44 C43 H43A 119.7 . .
C48 C43 H43A 119.7 . .
C53 C52 C51 121.2(4) . .
C53 C52 H52A 119.4 . .
C51 C52 H52A 119.4 . .
C54 C55 C50 121.5(4) . .
C54 C55 H55A 119.3 . .
C50 C55 H55A 119.3 . .
C52 C53 C54 118.0(4) . .
C52 C53 C56 121.9(4) . .
C54 C53 C56 119.5(4) . .
N2 C56 N3 111.0(3) . .
N2 C56 C53 120.3(3) . .
N3 C56 C53 128.7(3) . .
C55 C54 C53 120.8(4) . .
C55 C54 H54A 119.6 . .
C53 C54 H54A 119.6 . .
N5 C50 C55 120.8(5) . .
N5 C50 C51 120.7(5) . .
C55 C50 C51 118.5(4) . .
C50 C51 C52 120.1(5) . .
C50 C51 H51A 120.0 . .
C52 C51 H51A 120.0 . .
C61 C60 C59 118.4(4) . .
C61 C60 C63 120.2(4) . .
C59 C60 C63 121.4(4) . .
C58 C59 C60 121.4(4) . .
C58 C59 H59A 119.3 . .
C60 C59 H59A 119.3 . .
C62 C61 C60 120.0(4) . .
C62 C61 H61A 120.0 . .
C60 C61 H61A 120.0 . .
C61 C62 C57 121.1(4) . .
C61 C62 H62A 119.5 . .
C57 C62 H62A 119.5 . .
N11 C63 N13 112.0(3) . .
N11 C63 C60 124.2(4) . .
N13 C63 C60 123.8(4) . .
C59 C58 C57 120.5(4) . .
C59 C58 H58A 119.7 . .
C57 C58 H58A 119.7 . .
N14 C57 C58 120.4(5) . .
N14 C57 C62 121.0(4) . .
C58 C57 C62 118.6(4) . .
N12 C70 N13 110.8(4) . .
N12 C70 C64 125.4(4) . .
N13 C70 C64 123.7(4) . .
C68 C69 C64 121.8(4) . .
C68 C69 H69A 119.1 . .
C64 C69 H69A 119.1 . .
C69 C68 C67 120.4(4) . .
C69 C68 H68A 119.8 . .
C67 C68 H68A 119.8 . .
N15 C67 C68 121.0(5) . .
N15 C67 C66 120.9(4) . .
C68 C67 C66 118.1(4) . .
C65 C66 C67 121.3(4) . .
C65 C66 H66A 119.3 . .
C67 C66 H66A 119.3 . .
C66 C65 C64 120.6(4) . .
C66 C65 H65A 119.7 . .
C64 C65 H65A 119.7 . .
C65 C64 C69 117.7(4) . .
C65 C64 C70 121.1(4) . .
C69 C64 C70 121.1(4) . .
N21 C77 N23 110.5(4) . .
N21 C77 C75 120.8(4) . .
N23 C77 C75 128.6(4) . .
C76 C75 C74 118.4(5) . .
C76 C75 C77 121.4(4) . .
C74 C75 C77 119.6(4) . .
C73 C74 C75 122.4(5) . .
C73 C74 H74A 118.8 . .
C75 C74 H74A 118.8 . .
C75 C76 C71 119.5(5) . .
C75 C76 H76A 120.3 . .
C71 C76 H76A 120.3 . .
C72 C73 C74 120.7(5) . .
C72 C73 H73A 119.7 . .
C74 C73 H73A 119.7 . .
C73 C72 N24 120.6(7) . .
C73 C72 C71 118.5(6) . .
N24 C72 C71 120.8(6) . .
C76 C71 C72 120.4(6) . .
C76 C71 H71A 119.8 . .
C72 C71 H71A 119.8 . .
C82 C83 C78 119.1(4) . .
C82 C83 C84 118.9(4) . .
C78 C83 C84 121.6(4) . .
C83 C82 C81 120.2(5) . .
C83 C82 H82A 119.9 . .
C81 C82 H82A 119.9 . .
C82 C81 C80 120.9(4) . .
C82 C81 H81A 119.6 . .
C80 C81 H81A 119.6 . .
C78 C79 C80 119.4(5) . .
C78 C79 H79A 120.3 . .
C80 C79 H79A 120.3 . .
C79 C80 N25 119.7(5) . .
C79 C80 C81 118.9(4) . .
N25 C80 C81 121.5(5) . .
N22 C84 N23 111.7(4) . .
N22 C84 C83 121.2(4) . .
N23 C84 C83 126.9(4) . .
C79 C78 C83 121.5(4) . .
C79 C78 H78A 119.2 . .
C83 C78 H78A 119.2 . .
C56 N2 N4 106.7(3) . .
C56 N2 Cu1 132.7(3) . .
N4 N2 Cu1 120.5(2) . .
C56 N3 C49 104.3(3) . .
C56 N3 Cu4 130.1(3) . .
C49 N3 Cu4 124.7(3) . .
C49 N4 N2 106.7(3) . .
C49 N4 Cu8 135.1(3) . .
N2 N4 Cu8 115.0(2) . .
C14 N7 C7 104.9(3) . .
C14 N7 Cu6 132.2(3) . .
C7 N7 Cu6 122.0(3) . .
C14 N8 N9 107.2(3) . .
C14 N8 Cu7 133.5(3) . 7_756
N9 N8 Cu7 118.0(3) . 7_756
C7 N9 N8 106.2(3) . .
C7 N9 Cu3 133.9(3) . 7_756
N8 N9 Cu3 119.8(2) . 7_756
C63 N11 N12 105.8(3) . .
C63 N11 Cu3 131.3(3) . .
N12 N11 Cu3 122.8(3) . .
C70 N12 N11 107.4(3) . .
C70 N12 Cu9 130.1(3) . .
N11 N12 Cu9 122.5(3) . .
C70 N13 C63 103.9(3) . .
C70 N13 Cu5 124.9(3) . .
C63 N13 Cu5 131.0(3) . .
C28 N16 N17 106.9(3) . .
C28 N16 Cu9 140.1(3) . 3_445
N17 N16 Cu9 112.2(2) . 3_445
C21 N17 N16 106.3(3) . .
C21 N17 Cu6 129.1(3) . 3_445
N16 N17 Cu6 121.9(2) . 3_445
C21 N18 C28 105.4(3) . .
C21 N18 Cu4 122.9(3) . .
C28 N18 Cu4 130.7(3) . .
C77 N21 N22 107.9(3) . .
C77 N21 Cu8 134.2(3) . 8_556
N22 N21 Cu8 117.2(3) . 8_556
C84 N22 N21 105.8(3) . .
C84 N22 Cu1 133.6(3) . 7_656
N21 N22 Cu1 120.1(2) . 7_656
C77 N23 C84 104.0(3) . .
C77 N23 Cu7 132.7(3) . .
C84 N23 Cu7 122.8(3) . .
C35 N26 C42 104.2(3) . .
C35 N26 Cu5 129.5(3) . .
C42 N26 Cu5 126.3(3) . .
C35 N27 N28 107.3(3) . .
C35 N27 Cu1 138.3(3) . .
N28 N27 Cu1 114.1(3) . .
C42 N28 N27 106.4(3) . .
C42 N28 Cu2 134.3(3) . .
N27 N28 Cu2 119.2(2) . .
C67 N15 H15A 120.0 . .
C67 N15 H15B 120.0 . .
H15A N15 H15B 120.0 . .
C37 N30 H30B 120.0 . .
C37 N30 H30C 120.0 . .
H30B N30 H30C 120.0 . .
C50 N5 H5A 120.0 . .
C50 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C48 N1 H1B 120.0 . .
C48 N1 H1C 120.0 . .
H1B N1 H1C 120.0 . .
C80 N25 H25A 120.0 . .
C80 N25 H25B 120.0 . .
H25A N25 H25B 120.0 . .
C2 N10 H10A 120.0 . .
C2 N10 H10B 120.0 . .
H10A N10 H10B 120.0 . .
C57 N14 H14A 120.0 . .
C57 N14 H14B 120.0 . .
H14A N14 H14B 120.0 . .
C13 N6 H6B 120.0 . .
C13 N6 H6C 120.0 . .
H6B N6 H6C 120.0 . .
C29 N29 H29A 120.0 . .
C29 N29 H29B 120.0 . .
H29A N29 H29B 120.0 . .
C15 N20 H20B 120.0 . .
C15 N20 H20C 120.0 . .
H20B N20 H20C 120.0 . .
C22 N19 H19B 120.0 . .
C22 N19 H19C 120.0 . .
H19B N19 H19C 120.0 . .
C72 N24 H24B 120.0 . .
C72 N24 H24C 120.0 . .
H24B N24 H24C 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.924(3) .
Cu1 N27 1.962(3) .
Cu1 N22 1.975(3) 7_656
Cu2 N28 1.889(3) .
Cu2 N28 1.889(3) 2_655
Cu4 N3 1.852(3) .
Cu4 N18 1.865(3) .
Cu3 N11 1.925(3) .
Cu3 N9 1.925(3) 7_756
Cu3 Br1 2.6029(8) .
Cu5 N13 1.869(3) .
Cu5 N26 1.870(3) .
Cu9 N12 1.892(3) .
Cu9 N16 1.908(3) 3
Cu9 Br1 2.6396(9) .
Cu7 N8 1.882(3) 7_756
Cu7 N23 1.890(3) .
Cu7 Br1 2.7496(10) .
Cu6 N17 1.887(3) 3
Cu6 N7 1.903(3) .
Cu6 Br1 2.7830(11) .
Cu8 N21 1.858(3) 8_455
Cu8 N4 1.866(3) .
C7 N9 1.330(5) .
C7 N7 1.371(5) .
C7 C5 1.462(6) .
C6 C1 1.393(7) .
C6 C5 1.402(6) .
C6 H6A 0.9300 .
C2 C1 1.387(7) .
C2 C3 1.395(8) .
C2 N10 1.408(6) .
C3 C4 1.371(7) .
C3 H3A 0.9300 .
C5 C4 1.402(6) .
C4 H4A 0.9300 .
C1 H1A 0.9300 .
C14 N8 1.348(5) .
C14 N7 1.353(5) .
C14 C10 1.472(6) .
C10 C9 1.396(7) .
C10 C11 1.397(7) .
C11 C12 1.398(7) .
C11 H11A 0.9300 .
C12 C13 1.386(9) .
C12 H12A 0.9300 .
C9 C8 1.396(7) .
C9 H9A 0.9300 .
C13 C8 1.397(9) .
C13 N6 1.398(7) .
C8 H8A 0.9300 .
C21 N17 1.329(5) .
C21 N18 1.353(5) .
C21 C18 1.470(6) .
C18 C19 1.385(7) .
C18 C17 1.395(7) .
C19 C20 1.393(7) .
C19 H19A 0.9300 .
C20 C15 1.388(8) .
C20 H20A 0.9300 .
C17 C16 1.378(7) .
C17 H17A 0.9300 .
C15 N20 1.392(7) .
C15 C16 1.400(8) .
C16 H16A 0.9300 .
C28 N16 1.315(5) .
C28 N18 1.363(5) .
C28 C25 1.477(6) .
C26 C27 1.377(7) .
C26 C25 1.394(7) .
C26 H26A 0.9300 .
C27 C22 1.387(9) .
C27 H27A 0.9300 .
C25 C24 1.385(7) .
C24 C23 1.402(8) .
C24 H24A 0.9300 .
C23 C22 1.412(10) .
C23 H23A 0.9300 .
C22 N19 1.363(8) .
C32 C33 1.378(6) .
C32 C31 1.391(7) .
C32 C35 1.486(6) .
C31 C30 1.389(7) .
C31 H31A 0.9300 .
C33 C34 1.394(7) .
C33 H33A 0.9300 .
C35 N27 1.333(6) .
C35 N26 1.361(5) .
C30 C29 1.378(7) .
C30 H30A 0.9300 .
C34 C29 1.402(8) .
C34 H34A 0.9300 .
C29 N29 1.418(7) .
C40 C41 1.394(6) .
C40 C39 1.403(6) .
C40 C42 1.468(6) .
C39 C38 1.384(6) .
C39 H39A 0.9300 .
C38 C37 1.385(7) .
C38 H38A 0.9300 .
C41 C36 1.380(6) .
C41 H41A 0.9300 .
C42 N28 1.334(5) .
C42 N26 1.361(5) .
C37 N30 1.378(6) .
C37 C36 1.398(6) .
C36 H36A 0.9300 .
C49 N4 1.316(5) .
C49 N3 1.366(5) .
C49 C45 1.481(5) .
C45 C46 1.391(6) .
C45 C44 1.400(6) .
C46 C47 1.387(7) .
C46 H46A 0.9300 .
C48 C47 1.383(8) .
C48 N1 1.391(7) .
C48 C43 1.399(9) .
C44 C43 1.379(7) .
C44 H44A 0.9300 .
C47 H47A 0.9300 .
C43 H43A 0.9300 .
C52 C53 1.392(6) .
C52 C51 1.398(6) .
C52 H52A 0.9300 .
C55 C54 1.373(6) .
C55 C50 1.394(8) .
C55 H55A 0.9300 .
C53 C54 1.406(6) .
C53 C56 1.471(5) .
C56 N2 1.328(5) .
C56 N3 1.357(5) .
C54 H54A 0.9300 .
C50 N5 1.387(6) .
C50 C51 1.397(7) .
C51 H51A 0.9300 .
C60 C61 1.395(6) .
C60 C59 1.409(6) .
C60 C63 1.465(6) .
C59 C58 1.367(6) .
C59 H59A 0.9300 .
C61 C62 1.387(6) .
C61 H61A 0.9300 .
C62 C57 1.404(7) .
C62 H62A 0.9300 .
C63 N11 1.324(5) .
C63 N13 1.369(5) .
C58 C57 1.395(7) .
C58 H58A 0.9300 .
C57 N14 1.373(6) .
C70 N12 1.333(5) .
C70 N13 1.361(5) .
C70 C64 1.468(6) .
C69 C68 1.379(6) .
C69 C64 1.406(6) .
C69 H69A 0.9300 .
C68 C67 1.395(7) .
C68 H68A 0.9300 .
C67 N15 1.393(6) .
C67 C66 1.404(7) .
C66 C65 1.386(6) .
C66 H66A 0.9300 .
C65 C64 1.398(6) .
C65 H65A 0.9300 .
C77 N21 1.331(5) .
C77 N23 1.355(6) .
C77 C75 1.471(6) .
C75 C76 1.389(7) .
C75 C74 1.392(7) .
C74 C73 1.370(8) .
C74 H74A 0.9300 .
C76 C71 1.404(9) .
C76 H76A 0.9300 .
C73 C72 1.361(9) .
C73 H73A 0.9300 .
C72 N24 1.423(9) .
C72 C71 1.427(10) .
C71 H71A 0.9300 .
C83 C82 1.382(6) .
C83 C78 1.398(6) .
C83 C84 1.480(6) .
C82 C81 1.386(7) .
C82 H82A 0.9300 .
C81 C80 1.413(8) .
C81 H81A 0.9300 .
C79 C78 1.390(7) .
C79 C80 1.393(7) .
C79 H79A 0.9300 .
C80 N25 1.397(6) .
C84 N22 1.325(5) .
C84 N23 1.369(6) .
C78 H78A 0.9300 .
N2 N4 1.388(5) .
N8 N9 1.391(5) .
N8 Cu7 1.882(3) 7_756
N9 Cu3 1.925(3) 7_756
N11 N12 1.392(5) .
N16 N17 1.407(5) .
N16 Cu9 1.908(3) 3_445
N17 Cu6 1.887(3) 3_445
N21 N22 1.376(5) .
N21 Cu8 1.858(3) 8_556
N22 Cu1 1.975(3) 7_656
N27 N28 1.374(5) .
N15 H15A 0.8600 .
N15 H15B 0.8600 .
N30 H30B 0.8600 .
N30 H30C 0.8600 .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
N1 H1B 0.8600 .
N1 H1C 0.8600 .
N25 H25A 0.8600 .
N25 H25B 0.8600 .
N10 H10A 0.8600 .
N10 H10B 0.8600 .
N14 H14A 0.8600 .
N14 H14B 0.8600 .
N6 H6B 0.8600 .
N6 H6C 0.8600 .
N29 H29A 0.8600 .
N29 H29B 0.8600 .
N20 H20B 0.8600 .
N20 H20C 0.8600 .
N19 H19B 0.8600 .
N19 H19C 0.8600 .
N24 H24B 0.8600 .
N24 H24C 0.8600 .
