#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500788.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_4500788
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 H150 Br5 Cu17 N60 O3'
_chemical_formula_sum            'C168 H150 Br5 Cu17 N60 O3'
_chemical_formula_weight         4537.21
_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                 109.846(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.015(3)
_cell_length_b                   38.064(6)
_cell_length_c                   25.197(6)
_cell_measurement_temperature    88(2)
_cell_volume                     18056(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57326
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2868
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9080
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    conster
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         15730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0438
_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)+(0.0758P)²+83.2832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                13466
_reflns_number_total             15730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200300x_si_001.cif
_cod_data_source_block           2b
_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        18057(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500788
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 0.0000 0.191233(19) 0.7500 0.03472(17) Uani 1 2 d S
Cu2 Cu 0.03921(3) 0.127436(12) 0.83152(2) 0.03240(13) Uani 1 1 d .
Cu3 Cu -0.09375(3) 0.245415(14) 0.99988(2) 0.03370(13) Uani 1 1 d .
Cu5 Cu 0.20450(3) 0.281969(14) 1.11776(2) 0.03618(14) Uani 1 1 d .
Cu6 Cu -0.00675(3) 0.171242(13) 1.06788(2) 0.03641(14) Uani 1 1 d .
Cu7 Cu -0.18354(3) 0.206953(14) 0.88293(2) 0.03843(14) Uani 1 1 d .
Cu8 Cu -0.05204(3) 0.026055(12) 1.13453(2) 0.03478(14) Uani 1 1 d .
Cu9 Cu -0.34942(3) 0.330963(13) 0.90803(3) 0.03761(14) Uani 1 1 d .
Cu10 Cu 0.10917(3) 0.094082(13) 0.74664(2) 0.03481(14) Uani 1 1 d .
Br1 Br -0.13085(2) 0.179059(11) 0.989091(19) 0.03922(12) Uani 1 1 d .
Br2 Br -0.01671(10) 0.38439(6) 0.66600(10) 0.1178(7) Uani 0.50 1 d P
Br3 Br -0.43910(7) 0.02423(3) 0.60422(5) 0.1279(4) Uani 1 1 d .
O2W O 0.3087(7) -0.0299(3) 1.0648(7) 0.125(5) Uani 0.50 1 d P
O1W O 0.4033(4) 0.0016(2) 1.0120(4) 0.149(3) Uani 1 1 d .
N1 N -0.05186(18) 0.14766(9) 0.82977(15) 0.0318(7) Uani 1 1 d .
N2 N -0.14075(19) 0.17505(9) 0.84647(15) 0.0338(8) Uani 1 1 d .
N3 N -0.11401(18) 0.13022(9) 0.80145(15) 0.0326(8) Uani 1 1 d .
N4 N 0.1462(3) 0.27196(19) 0.9623(3) 0.095(2) Uani 1 1 d .
H4A H 0.1851 0.2650 0.9872 0.114 Uiso 1 1 calc R
H4B H 0.1412 0.2936 0.9521 0.114 Uiso 1 1 calc R
N6 N -0.09179(19) 0.12856(9) 1.10727(16) 0.0352(8) Uani 1 1 d .
N7 N -0.05861(19) 0.07286(9) 1.11046(16) 0.0347(8) Uani 1 1 d .
N8 N -0.03131(18) 0.12680(9) 1.09208(16) 0.0337(8) Uani 1 1 d .
N9 N -0.3655(3) 0.06090(19) 1.1490(3) 0.101(2) Uani 1 1 d .
H9A H -0.3894 0.0431 1.1316 0.121 Uiso 1 1 calc R
H9B H -0.3819 0.0739 1.1697 0.121 Uiso 1 1 calc R
H10B H 0.2324 0.0490 1.0145 0.121 Uiso 1 1 d R
H10C H 0.1959 0.0144 1.0084 0.121 Uiso 1 1 d R
N11 N 0.11444(18) 0.16117(9) 0.83578(15) 0.0320(7) Uani 1 1 d .
N12 N 0.09392(17) 0.18989(9) 0.80005(15) 0.0311(7) Uani 1 1 d .
N13 N 0.20664(18) 0.19723(9) 0.85181(15) 0.0339(8) Uani 1 1 d .
N14 N 0.3527(3) 0.07642(18) 1.0388(3) 0.091(2) Uani 1 1 d .
H14A H 0.3564 0.0545 1.0323 0.109 Uiso 1 1 calc R
H14B H 0.3746 0.0849 1.0718 0.109 Uiso 1 1 calc R
N15 N 0.1321(3) 0.33168(14) 0.6779(2) 0.0724(15) Uani 1 1 d .
H15A H 0.1635 0.3354 0.6623 0.087 Uiso 1 1 calc R
H15B H 0.0966 0.3457 0.6717 0.087 Uiso 1 1 calc R
N16 N 0.09215(18) 0.06332(8) 0.79825(15) 0.0305(7) Uani 1 1 d .
N17 N 0.05073(18) 0.07695(8) 0.82753(15) 0.0312(7) Uani 1 1 d .
N18 N 0.2385(4) -0.05205(16) 0.6905(3) 0.089(2) Uani 1 1 d .
H18A H 0.2208 -0.0716 0.6748 0.107 Uiso 1 1 calc R
H18B H 0.2776 -0.0444 0.6878 0.107 Uiso 1 1 calc R
N19 N 0.05385(19) 0.01906(8) 0.83713(15) 0.0307(7) Uani 1 1 d .
N20 N -0.1734(3) 0.08212(18) 0.9537(3) 0.0863(18) Uani 1 1 d .
H20B H -0.1648 0.0989 0.9779 0.104 Uiso 1 1 calc R
H20C H -0.2126 0.0706 0.9454 0.104 Uiso 1 1 calc R
N21 N 0.00425(18) 0.24535(9) 1.04567(15) 0.0311(7) Uani 1 1 d .
N22 N 0.03992(18) 0.21491(9) 1.07043(15) 0.0328(8) Uani 1 1 d .
N23 N 0.11842(18) 0.25841(9) 1.08763(15) 0.0328(8) Uani 1 1 d .
N24 N -0.0087(3) 0.41234(12) 0.9887(3) 0.0775(16) Uani 1 1 d .
H24B H -0.0400 0.4170 0.9564 0.093 Uiso 1 1 calc R
H24C H 0.0126 0.4291 1.0107 0.093 Uiso 1 1 calc R
N25 N 0.3237(3) 0.12413(14) 1.1954(3) 0.0745(16) Uani 1 1 d .
H25B H 0.3629 0.1249 1.1885 0.089 Uiso 1 1 calc R
H25C H 0.3168 0.1078 1.2166 0.089 Uiso 1 1 calc R
N26 N -0.18263(18) 0.26478(9) 0.95330(15) 0.0318(7) Uani 1 1 d .
N27 N -0.27996(18) 0.29586(9) 0.91167(15) 0.0320(8) Uani 1 1 d .
N28 N -0.22413(18) 0.24657(9) 0.90620(15) 0.0318(8) Uani 1 1 d .
N29 N -0.0777(3) 0.40528(14) 1.0995(2) 0.0739(15) Uani 1 1 d .
H29A H -0.0827 0.4265 1.0870 0.089 Uiso 1 1 calc R
H29B H -0.0488 0.4008 1.1328 0.089 Uiso 1 1 calc R
N30 N -0.4815(3) 0.2261(2) 0.6713(2) 0.097(2) Uani 1 1 d .
H30B H -0.5066 0.2420 0.6491 0.117 Uiso 1 1 calc R
H30C H -0.4865 0.2044 0.6612 0.117 Uiso 1 1 calc R
C1 C 0.0912(3) 0.24820(17) 0.9387(2) 0.0590(15) Uani 1 1 d .
C2 C 0.0986(3) 0.21363(17) 0.9547(2) 0.0576(14) Uani 1 1 d .
H2A H 0.1401 0.2062 0.9826 0.069 Uiso 1 1 calc R
C3 C 0.0451(3) 0.18946(13) 0.9300(2) 0.0444(11) Uani 1 1 d .
H3A H 0.0511 0.1661 0.9412 0.053 Uiso 1 1 calc R
C4 C -0.0171(2) 0.20014(11) 0.88869(18) 0.0340(9) Uani 1 1 d .
C5 C -0.0252(3) 0.23507(13) 0.8739(2) 0.0470(11) Uani 1 1 d .
H5A H -0.0675 0.2428 0.8474 0.056 Uiso 1 1 calc R
C6 C 0.0286(4) 0.25886(14) 0.8980(3) 0.0591(15) Uani 1 1 d .
H6A H 0.0228 0.2823 0.8867 0.071 Uiso 1 1 calc R
C7 C -0.0700(2) 0.17416(11) 0.85617(17) 0.0313(9) Uani 1 1 d .
C8 C -0.3437(4) 0.1111(3) 0.8004(4) 0.107(3) Uani 1 1 d .
H8A H -0.3715 0.1075 0.8229 0.128 Uiso 1 1 calc R
C9 C -0.3678(4) 0.0994(2) 0.7434(3) 0.091(3) Uani 1 1 d .
C10 C -0.3293(3) 0.1065(2) 0.7116(3) 0.076(2) Uani 1 1 d .
H10A H -0.3455 0.0995 0.6740 0.092 Uiso 1 1 calc R
C11 C -0.2651(3) 0.12412(17) 0.7330(2) 0.0592(14) Uani 1 1 d .
H11A H -0.2391 0.1291 0.7095 0.071 Uiso 1 1 calc R
C12 C -0.2393(2) 0.13434(12) 0.78899(19) 0.0361(9) Uani 1 1 d .
C13 C -0.2793(3) 0.12782(19) 0.8222(3) 0.0703(18) Uani 1 1 d .
H13A H -0.2629 0.1347 0.8599 0.084 Uiso 1 1 calc R
C14 C -0.1664(2) 0.14729(11) 0.81167(17) 0.0319(9) Uani 1 1 d .
C15 C 0.1474(4) 0.0502(2) 1.0360(4) 0.082(2) Uani 1 1 d .
C16 C 0.1488(4) 0.0857(2) 1.0513(3) 0.078(2) Uani 1 1 d .
H16A H 0.1855 0.1000 1.0492 0.094 Uiso 1 1 calc R
C17 C 0.0968(3) 0.09976(15) 1.0693(2) 0.0535(13) Uani 1 1 d .
H17A H 0.0977 0.1236 1.0778 0.064 Uiso 1 1 calc R
C18 C 0.0432(2) 0.07886(12) 1.0749(2) 0.0399(10) Uani 1 1 d .
C19 C 0.0412(3) 0.04391(13) 1.0586(2) 0.0540(14) Uani 1 1 d .
H19A H 0.0047 0.0295 1.0607 0.065 Uiso 1 1 calc R
C20 C 0.0924(4) 0.03026(16) 1.0394(3) 0.0721(19) Uani 1 1 d .
H20A H 0.0895 0.0068 1.0284 0.087 Uiso 1 1 calc R
C21 C -0.0132(2) 0.09315(10) 1.09372(19) 0.0324(9) Uani 1 1 d .
C22 C -0.2727(3) 0.04794(16) 1.1107(3) 0.0635(15) Uani 1 1 d .
H22A H -0.2974 0.0280 1.0934 0.076 Uiso 1 1 calc R
C23 C -0.2993(3) 0.06879(16) 1.1438(3) 0.0633(16) Uani 1 1 d .
C24 C -0.2604(3) 0.09749(15) 1.1714(3) 0.0575(14) Uani 1 1 d .
H24A H -0.2767 0.1110 1.1953 0.069 Uiso 1 1 calc R
C25 C -0.1976(3) 0.10603(13) 1.1634(2) 0.0475(12) Uani 1 1 d .
H25A H -0.1725 0.1257 1.1813 0.057 Uiso 1 1 calc R
C26 C -0.1711(2) 0.08600(11) 1.1293(2) 0.0388(10) Uani 1 1 d .
C27 C -0.2097(3) 0.05661(14) 1.1032(2) 0.0499(12) Uani 1 1 d .
H27A H -0.1927 0.0426 1.0803 0.060 Uiso 1 1 calc R
C28 C -0.1069(2) 0.09581(10) 1.11716(19) 0.0335(9) Uani 1 1 d .
C29 C 0.3110(3) 0.09837(16) 0.9956(3) 0.0602(15) Uani 1 1 d .
C30 C 0.2754(3) 0.08550(14) 0.9425(3) 0.0597(14) Uani 1 1 d .
H30A H 0.2799 0.0619 0.9347 0.072 Uiso 1 1 calc R
C31 C 0.2328(3) 0.10739(13) 0.9006(2) 0.0494(12) Uani 1 1 d .
H31A H 0.2085 0.0982 0.8650 0.059 Uiso 1 1 calc R
C32 C 0.2258(2) 0.14247(12) 0.9107(2) 0.0376(10) Uani 1 1 d .
C33 C 0.2614(3) 0.15512(14) 0.9644(2) 0.0520(13) Uani 1 1 d .
H33A H 0.2568 0.1787 0.9724 0.062 Uiso 1 1 calc R
C34 C 0.3035(3) 0.13357(17) 1.0064(2) 0.0642(16) Uani 1 1 d .
H34A H 0.3271 0.1427 1.0421 0.077 Uiso 1 1 calc R
C35 C 0.1821(2) 0.16637(11) 0.86608(19) 0.0342(9) Uani 1 1 d .
C36 C 0.1955(3) 0.28034(14) 0.7234(2) 0.0480(12) Uani 1 1 d .
H36A H 0.2309 0.2850 0.7083 0.058 Uiso 1 1 calc R
C37 C 0.2004(2) 0.25060(13) 0.7561(2) 0.0417(10) Uani 1 1 d .
H37A H 0.2385 0.2353 0.7621 0.050 Uiso 1 1 calc R
C38 C 0.1487(2) 0.24352(11) 0.77997(18) 0.0327(9) Uani 1 1 d .
C39 C 0.0935(2) 0.26731(11) 0.77191(19) 0.0357(9) Uani 1 1 d .
H39A H 0.0595 0.2633 0.7888 0.043 Uiso 1 1 calc R
C40 C 0.0888(3) 0.29674(12) 0.7390(2) 0.0440(11) Uani 1 1 d .
H40A H 0.0517 0.3125 0.7342 0.053 Uiso 1 1 calc R
C41 C 0.1386(3) 0.30323(13) 0.7129(2) 0.0460(11) Uani 1 1 d .
C42 C 0.1495(2) 0.21078(10) 0.81076(18) 0.0312(9) Uani 1 1 d .
C43 C 0.2329(3) -0.00171(15) 0.7479(3) 0.0582(14) Uani 1 1 d .
H43A H 0.2762 0.0062 0.7466 0.070 Uiso 1 1 calc R
C44 C 0.2037(3) -0.03283(15) 0.7203(2) 0.0573(14) Uani 1 1 d .
C45 C 0.1413(3) -0.04490(13) 0.7249(2) 0.0498(12) Uani 1 1 d .
H45A H 0.1222 -0.0660 0.7079 0.060 Uiso 1 1 calc R
C46 C 0.1061(3) -0.02589(11) 0.7545(2) 0.0397(10) Uani 1 1 d .
H46A H 0.0640 -0.0344 0.7575 0.048 Uiso 1 1 calc R
C47 C 0.1338(2) 0.00593(11) 0.77977(19) 0.0349(9) Uani 1 1 d .
C48 C 0.1980(3) 0.01733(13) 0.7770(2) 0.0469(12) Uani 1 1 d .
H48A H 0.2180 0.0381 0.7950 0.056 Uiso 1 1 calc R
C49 C 0.0934(2) 0.02880(10) 0.80507(18) 0.0310(9) Uani 1 1 d .
C50 C -0.1356(3) 0.04598(15) 0.8902(3) 0.0567(14) Uani 1 1 d .
H50A H -0.1778 0.0334 0.8802 0.068 Uiso 1 1 calc R
C51 C -0.1246(3) 0.07369(15) 0.9283(2) 0.0540(13) Uani 1 1 d .
C52 C -0.0617(3) 0.09201(14) 0.9413(2) 0.0498(13) Uani 1 1 d .
H52A H -0.0537 0.1109 0.9662 0.060 Uiso 1 1 calc R
C53 C -0.0105(3) 0.08325(12) 0.91847(19) 0.0399(10) Uani 1 1 d .
H53A H 0.0318 0.0959 0.9286 0.048 Uiso 1 1 calc R
C54 C -0.0216(2) 0.05535(10) 0.88013(17) 0.0321(9) Uani 1 1 d .
C55 C -0.0843(3) 0.03701(13) 0.8672(2) 0.0467(12) Uani 1 1 d .
H55A H -0.0924 0.0181 0.8423 0.056 Uiso 1 1 calc R
C56 C 0.0281(2) 0.04988(10) 0.84981(17) 0.0286(8) Uani 1 1 d .
C57 C 0.0074(3) 0.37783(13) 1.0050(2) 0.0502(12) Uani 1 1 d .
C58 C 0.0579(3) 0.36940(13) 1.0571(2) 0.0532(13) Uani 1 1 d .
H58A H 0.0818 0.3873 1.0812 0.064 Uiso 1 1 calc R
C59 C 0.0729(3) 0.33501(12) 1.0735(2) 0.0440(11) Uani 1 1 d .
H59A H 0.1070 0.3301 1.1084 0.053 Uiso 1 1 calc R
C60 C 0.0377(2) 0.30735(11) 1.03885(19) 0.0341(9) Uani 1 1 d .
C61 C -0.0120(2) 0.31605(12) 0.9868(2) 0.0388(10) Uani 1 1 d .
H61A H -0.0362 0.2982 0.9628 0.047 Uiso 1 1 calc R
C62 C -0.0263(3) 0.35037(13) 0.9701(2) 0.0474(12) Uani 1 1 d .
H62A H -0.0592 0.3553 0.9347 0.057 Uiso 1 1 calc R
C63 C 0.0525(2) 0.27075(11) 1.05657(17) 0.0308(9) Uani 1 1 d .
C64 C 0.2718(3) 0.14914(13) 1.1724(2) 0.0498(12) Uani 1 1 d .
C65 C 0.2080(3) 0.14858(14) 1.1834(2) 0.0523(13) Uani 1 1 d .
H65A H 0.2010 0.1315 1.2075 0.063 Uiso 1 1 calc R
C66 C 0.1553(3) 0.17266(13) 1.1594(2) 0.0423(11) Uani 1 1 d .
H66A H 0.1130 0.1715 1.1670 0.051 Uiso 1 1 calc R
C67 C 0.1644(2) 0.19891(11) 1.12386(19) 0.0350(9) Uani 1 1 d .
C68 C 0.2294(2) 0.19987(12) 1.1143(2) 0.0408(10) Uani 1 1 d .
H68A H 0.2374 0.2173 1.0912 0.049 Uiso 1 1 calc R
C69 C 0.2814(3) 0.17551(13) 1.1384(2) 0.0456(11) Uani 1 1 d .
H69A H 0.3242 0.1769 1.1315 0.055 Uiso 1 1 calc R
C70 C 0.1076(2) 0.22383(11) 1.09516(18) 0.0326(9) Uani 1 1 d .
C71 C -0.1104(3) 0.34379(15) 1.0852(2) 0.0568(14) Uani 1 1 d .
H71A H -0.0821 0.3392 1.1223 0.068 Uiso 1 1 calc R
C72 C -0.1170(3) 0.37788(14) 1.0653(2) 0.0544(13) Uani 1 1 d .
C73 C -0.1635(3) 0.38458(14) 1.0119(3) 0.0575(14) Uani 1 1 d .
H73A H -0.1721 0.4076 0.9993 0.069 Uiso 1 1 calc R
C74 C -0.1974(3) 0.35759(12) 0.9773(2) 0.0466(12) Uani 1 1 d .
H74A H -0.2274 0.3626 0.9409 0.056 Uiso 1 1 calc R
C75 C -0.1878(2) 0.32269(11) 0.99533(19) 0.0349(9) Uani 1 1 d .
C76 C -0.1456(3) 0.31620(13) 1.0504(2) 0.0455(11) Uani 1 1 d .
H76A H -0.1405 0.2934 1.0644 0.055 Uiso 1 1 calc R
C77 C -0.2171(2) 0.29427(11) 0.95511(18) 0.0318(9) Uani 1 1 d .
C78 C -0.4323(3) 0.2356(2) 0.7239(2) 0.0613(16) Uani 1 1 d .
C79 C -0.3918(3) 0.21060(19) 0.7608(3) 0.0667(17) Uani 1 1 d .
H79A H -0.3963 0.1870 0.7504 0.080 Uiso 1 1 calc R
C80 C -0.3449(3) 0.22036(15) 0.8127(2) 0.0517(13) Uani 1 1 d .
H80A H -0.3184 0.2032 0.8371 0.062 Uiso 1 1 calc R
C81 C -0.3365(2) 0.25540(12) 0.82935(19) 0.0374(10) Uani 1 1 d .
C82 C -0.3773(3) 0.28018(16) 0.7916(2) 0.0533(13) Uani 1 1 d .
H82A H -0.3726 0.3038 0.8016 0.064 Uiso 1 1 calc R
C83 C -0.4248(3) 0.2704(2) 0.7396(2) 0.0679(18) Uani 1 1 d .
H83A H -0.4517 0.2874 0.7151 0.081 Uiso 1 1 calc R
C84 C -0.2818(2) 0.26583(11) 0.88229(18) 0.0305(9) Uani 1 1 d .
N10 N 0.1975(5) 0.0359(2) 1.0169(5) 0.160(5) Uani 1 1 d .
N5 N -0.4345(5) 0.0816(3) 0.7209(4) 0.173(5) Uani 1 1 d .
H5B H -0.4499 0.0753 0.6861 0.208 Uiso 1 1 calc R
H5C H -0.4591 0.0771 0.7422 0.208 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'
Cu Cu 0.3201 1.2651 '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'
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
N12 Cu1 N12 176.9(2) . 2_556
N17 Cu2 N11 123.38(14) . .
N17 Cu2 N1 120.79(14) . .
N11 Cu2 N1 115.81(14) . .
N21 Cu3 N26 157.11(15) . .
N21 Cu3 Br1 104.97(10) . .
N26 Cu3 Br1 97.81(11) . .
N13 Cu5 N23 176.37(15) 7_557 .
N22 Cu6 N8 159.79(16) . .
N22 Cu6 Br1 104.81(10) . .
N8 Cu6 Br1 93.54(11) . .
N2 Cu7 N28 166.16(16) . .
N2 Cu7 Br1 97.92(11) . .
N28 Cu7 Br1 94.00(11) . .
N19 Cu8 N7 172.73(15) 5_557 .
N6 Cu9 N27 165.96(16) 7_457 .
N6 Cu9 Br1 91.50(11) 7_457 7_457
N27 Cu9 Br1 101.02(11) . 7_457
N3 Cu10 N16 169.14(15) 2_556 .
Cu6 Br1 Cu3 82.44(2) . .
Cu6 Br1 Cu7 137.52(3) . .
Cu3 Br1 Cu7 74.27(2) . .
Cu6 Br1 Cu9 71.07(2) . 7_457
Cu3 Br1 Cu9 99.24(2) . 7_457
Cu7 Br1 Cu9 146.75(2) . 7_457
C7 N1 N3 105.9(3) . .
C7 N1 Cu2 134.2(3) . .
N3 N1 Cu2 119.4(2) . .
C7 N2 C14 103.9(3) . .
C7 N2 Cu7 123.1(3) . .
C14 N2 Cu7 132.7(3) . .
C14 N3 N1 107.3(3) . .
C14 N3 Cu10 135.0(3) . 2_556
N1 N3 Cu10 117.2(3) . 2_556
C1 N4 H4A 120.0 . .
C1 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C28 N6 N8 106.4(3) . .
C28 N6 Cu9 129.5(3) . 7_457
N8 N6 Cu9 121.4(3) . 7_457
C28 N7 C21 104.6(3) . .
C28 N7 Cu8 123.2(3) . .
C21 N7 Cu8 131.2(3) . .
C21 N8 N6 107.0(3) . .
C21 N8 Cu6 139.8(3) . .
N6 N8 Cu6 112.7(2) . .
C23 N9 H9A 120.0 . .
C23 N9 H9B 120.0 . .
H9A N9 H9B 120.0 . .
C35 N11 N12 106.0(3) . .
C35 N11 Cu2 138.4(3) . .
N12 N11 Cu2 115.4(2) . .
C42 N12 N11 107.4(3) . .
C42 N12 Cu1 134.8(3) . .
N11 N12 Cu1 117.8(2) . .
C42 N13 C35 104.0(3) . .
C42 N13 Cu5 126.4(3) . 7_557
C35 N13 Cu5 129.5(3) . 7_557
C29 N14 H14A 120.0 . .
C29 N14 H14B 120.0 . .
H14A N14 H14B 120.0 . .
C41 N15 H15A 120.0 . .
C41 N15 H15B 120.0 . .
H15A N15 H15B 120.0 . .
C49 N16 N17 106.9(3) . .
C49 N16 Cu10 135.5(3) . .
N17 N16 Cu10 114.9(2) . .
C56 N17 N16 106.7(3) . .
C56 N17 Cu2 133.1(3) . .
N16 N17 Cu2 120.1(2) . .
C44 N18 H18A 120.0 . .
C44 N18 H18B 120.0 . .
H18A N18 H18B 120.0 . .
C49 N19 C56 104.3(3) . .
C49 N19 Cu8 124.7(3) . 5_557
C56 N19 Cu8 130.2(3) . 5_557
C51 N20 H20B 120.0 . .
C51 N20 H20C 120.0 . .
H20B N20 H20C 120.0 . .
C63 N21 N22 106.7(3) . .
C63 N21 Cu3 130.5(3) . .
N22 N21 Cu3 122.5(2) . .
C70 N22 N21 106.5(3) . .
C70 N22 Cu6 130.7(3) . .
N21 N22 Cu6 122.8(3) . .
C70 N23 C63 104.1(3) . .
C70 N23 Cu5 125.4(3) . .
C63 N23 Cu5 130.3(3) . .
C57 N24 H24B 120.0 . .
C57 N24 H24C 120.0 . .
H24B N24 H24C 120.0 . .
C64 N25 H25B 120.0 . .
C64 N25 H25C 120.0 . .
H25B N25 H25C 120.0 . .
C77 N26 N28 106.6(3) . .
C77 N26 Cu3 133.7(3) . .
N28 N26 Cu3 119.7(2) . .
C84 N27 C77 104.4(3) . .
C84 N27 Cu9 132.9(3) . .
C77 N27 Cu9 122.0(3) . .
C84 N28 N26 106.8(3) . .
C84 N28 Cu7 134.1(3) . .
N26 N28 Cu7 117.9(2) . .
C72 N29 H29A 120.0 . .
C72 N29 H29B 120.0 . .
H29A N29 H29B 120.0 . .
C78 N30 H30B 120.0 . .
C78 N30 H30C 120.0 . .
H30B N30 H30C 120.0 . .
C2 C1 C6 118.8(5) . .
C2 C1 N4 120.4(7) . .
C6 C1 N4 120.8(6) . .
C1 C2 C3 120.9(5) . .
C1 C2 H2A 119.5 . .
C3 C2 H2A 119.5 . .
C4 C3 C2 120.1(5) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C5 C4 C3 118.7(4) . .
C5 C4 C7 120.0(4) . .
C3 C4 C7 120.8(4) . .
C4 C5 C6 120.8(5) . .
C4 C5 H5A 119.6 . .
C6 C5 H5A 119.6 . .
C5 C6 C1 120.6(5) . .
C5 C6 H6A 119.7 . .
C1 C6 H6A 119.7 . .
N1 C7 N2 112.1(4) . .
N1 C7 C4 121.4(4) . .
N2 C7 C4 126.4(4) . .
C13 C8 C9 120.1(6) . .
C13 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C10 C9 C8 118.9(6) . .
C10 C9 N5 121.0(7) . .
C8 C9 N5 120.1(7) . .
C9 C10 C11 121.3(6) . .
C9 C10 H10A 119.3 . .
C11 C10 H10A 119.3 . .
C12 C11 C10 120.5(6) . .
C12 C11 H11A 119.8 . .
C10 C11 H11A 119.8 . .
C13 C12 C11 118.8(5) . .
C13 C12 C14 122.6(5) . .
C11 C12 C14 118.1(4) . .
C12 C13 C8 120.3(6) . .
C12 C13 H13A 119.8 . .
C8 C13 H13A 119.8 . .
N3 C14 N2 110.8(4) . .
N3 C14 C12 120.5(4) . .
N2 C14 C12 128.6(4) . .
C20 C15 N10 120.3(7) . .
C20 C15 C16 117.5(6) . .
N10 C15 C16 122.2(7) . .
C17 C16 C15 121.1(6) . .
C17 C16 H16A 119.4 . .
C15 C16 H16A 119.4 . .
C16 C17 C18 120.7(6) . .
C16 C17 H17A 119.7 . .
C18 C17 H17A 119.7 . .
C17 C18 C19 117.9(5) . .
C17 C18 C21 121.9(4) . .
C19 C18 C21 120.1(4) . .
C20 C19 C18 121.0(5) . .
C20 C19 H19A 119.5 . .
C18 C19 H19A 119.5 . .
C15 C20 C19 121.7(6) . .
C15 C20 H20A 119.2 . .
C19 C20 H20A 119.2 . .
N8 C21 N7 110.7(4) . .
N8 C21 C18 125.3(4) . .
N7 C21 C18 123.8(4) . .
C27 C22 C23 120.2(6) . .
C27 C22 H22A 119.9 . .
C23 C22 H22A 119.9 . .
C22 C23 C24 119.4(5) . .
C22 C23 N9 120.1(6) . .
C24 C23 N9 120.5(6) . .
C25 C24 C23 119.8(5) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C24 C25 C26 121.6(5) . .
C24 C25 H25A 119.2 . .
C26 C25 H25A 119.2 . .
C25 C26 C27 117.9(4) . .
C25 C26 C28 122.5(4) . .
C27 C26 C28 119.5(4) . .
C22 C27 C26 121.1(5) . .
C22 C27 H27A 119.5 . .
C26 C27 H27A 119.5 . .
N6 C28 N7 111.3(4) . .
N6 C28 C26 123.5(4) . .
N7 C28 C26 125.0(4) . .
C30 C29 C34 118.7(5) . .
C30 C29 N14 121.2(6) . .
C34 C29 N14 120.1(6) . .
C29 C30 C31 120.6(5) . .
C29 C30 H30A 119.7 . .
C31 C30 H30A 119.7 . .
C32 C31 C30 121.0(5) . .
C32 C31 H31A 119.5 . .
C30 C31 H31A 119.5 . .
C31 C32 C33 117.9(4) . .
C31 C32 C35 121.7(4) . .
C33 C32 C35 120.3(4) . .
C34 C33 C32 121.4(5) . .
C34 C33 H33A 119.3 . .
C32 C33 H33A 119.3 . .
C33 C34 C29 120.4(6) . .
C33 C34 H34A 119.8 . .
C29 C34 H34A 119.8 . .
N11 C35 N13 111.4(4) . .
N11 C35 C32 124.9(4) . .
N13 C35 C32 123.7(4) . .
C37 C36 C41 121.1(4) . .
C37 C36 H36A 119.5 . .
C41 C36 H36A 119.5 . .
C36 C37 C38 120.2(4) . .
C36 C37 H37A 119.9 . .
C38 C37 H37A 119.9 . .
C37 C38 C39 118.9(4) . .
C37 C38 C42 121.3(4) . .
C39 C38 C42 119.8(4) . .
C40 C39 C38 120.4(4) . .
C40 C39 H39A 119.8 . .
C38 C39 H39A 119.8 . .
C39 C40 C41 121.0(5) . .
C39 C40 H40A 119.5 . .
C41 C40 H40A 119.5 . .
N15 C41 C36 120.7(5) . .
N15 C41 C40 121.1(5) . .
C36 C41 C40 118.2(4) . .
N12 C42 N13 111.2(4) . .
N12 C42 C38 123.3(4) . .
N13 C42 C38 125.5(4) . .
C48 C43 C44 120.6(5) . .
C48 C43 H43A 119.7 . .
C44 C43 H43A 119.7 . .
C45 C44 N18 120.3(6) . .
C45 C44 C43 118.7(5) . .
N18 C44 C43 120.9(6) . .
C44 C45 C46 120.8(5) . .
C44 C45 H45A 119.6 . .
C46 C45 H45A 119.6 . .
C45 C46 C47 120.1(5) . .
C45 C46 H46A 119.9 . .
C47 C46 H46A 119.9 . .
C48 C47 C46 118.9(4) . .
C48 C47 C49 119.6(4) . .
C46 C47 C49 121.3(4) . .
C43 C48 C47 120.6(5) . .
C43 C48 H48A 119.7 . .
C47 C48 H48A 119.7 . .
N16 C49 N19 111.0(3) . .
N16 C49 C47 121.3(4) . .
N19 C49 C47 127.7(4) . .
C55 C50 C51 120.7(5) . .
C55 C50 H50A 119.6 . .
C51 C50 H50A 119.6 . .
N20 C51 C52 120.5(6) . .
N20 C51 C50 121.8(6) . .
C52 C51 C50 117.7(5) . .
C53 C52 C51 121.9(5) . .
C53 C52 H52A 119.0 . .
C51 C52 H52A 119.0 . .
C52 C53 C54 120.3(5) . .
C52 C53 H53A 119.9 . .
C54 C53 H53A 119.9 . .
C55 C54 C53 117.9(4) . .
C55 C54 C56 122.1(4) . .
C53 C54 C56 119.4(4) . .
C54 C55 C50 121.5(5) . .
C54 C55 H55A 119.3 . .
C50 C55 H55A 119.3 . .
N17 C56 N19 111.0(3) . .
N17 C56 C54 120.2(3) . .
N19 C56 C54 128.7(3) . .
N24 C57 C62 120.9(5) . .
N24 C57 C58 121.4(5) . .
C62 C57 C58 117.8(5) . .
C59 C58 C57 121.1(5) . .
C59 C58 H58A 119.5 . .
C57 C58 H58A 119.5 . .
C58 C59 C60 121.2(5) . .
C58 C59 H59A 119.4 . .
C60 C59 H59A 119.4 . .
C61 C60 C59 117.2(4) . .
C61 C60 C63 121.4(4) . .
C59 C60 C63 121.4(4) . .
C62 C61 C60 121.7(4) . .
C62 C61 H61A 119.2 . .
C60 C61 H61A 119.2 . .
C61 C62 C57 121.0(5) . .
C61 C62 H62A 119.5 . .
C57 C62 H62A 119.5 . .
N21 C63 N23 111.1(4) . .
N21 C63 C60 125.0(4) . .
N23 C63 C60 123.9(4) . .
C69 C64 N25 121.2(5) . .
C69 C64 C65 117.8(4) . .
N25 C64 C65 121.0(5) . .
C66 C65 C64 121.3(5) . .
C66 C65 H65A 119.4 . .
C64 C65 H65A 119.4 . .
C65 C66 C67 120.9(5) . .
C65 C66 H66A 119.5 . .
C67 C66 H66A 119.5 . .
C66 C67 C68 117.4(4) . .
C66 C67 C70 122.1(4) . .
C68 C67 C70 120.4(4) . .
C69 C68 C67 121.0(4) . .
C69 C68 H68A 119.5 . .
C67 C68 H68A 119.5 . .
C68 C69 C64 121.5(5) . .
C68 C69 H69A 119.2 . .
C64 C69 H69A 119.2 . .
N22 C70 N23 111.6(4) . .
N22 C70 C67 124.2(4) . .
N23 C70 C67 124.2(4) . .
C72 C71 C76 120.8(5) . .
C72 C71 H71A 119.6 . .
C76 C71 H71A 119.6 . .
C73 C72 C71 118.6(5) . .
C73 C72 N29 120.8(5) . .
C71 C72 N29 120.6(6) . .
C74 C73 C72 120.6(5) . .
C74 C73 H73A 119.7 . .
C72 C73 H73A 119.7 . .
C73 C74 C75 121.6(5) . .
C73 C74 H74A 119.2 . .
C75 C74 H74A 119.2 . .
C76 C75 C74 117.8(4) . .
C76 C75 C77 121.9(4) . .
C74 C75 C77 120.0(4) . .
C75 C76 C71 120.2(5) . .
C75 C76 H76A 119.9 . .
C71 C76 H76A 119.9 . .
N26 C77 N27 111.1(4) . .
N26 C77 C75 124.0(4) . .
N27 C77 C75 124.7(4) . .
C83 C78 C79 119.1(5) . .
C83 C78 N30 119.5(7) . .
C79 C78 N30 121.4(7) . .
C80 C79 C78 120.5(6) . .
C80 C79 H79A 119.7 . .
C78 C79 H79A 119.7 . .
C79 C80 C81 121.3(6) . .
C79 C80 H80A 119.4 . .
C81 C80 H80A 119.4 . .
C82 C81 C80 117.5(5) . .
C82 C81 C84 121.5(4) . .
C80 C81 C84 120.8(4) . .
C83 C82 C81 121.3(6) . .
C83 C82 H82A 119.4 . .
C81 C82 H82A 119.4 . .
C78 C83 C82 120.4(6) . .
C78 C83 H83A 119.8 . .
C82 C83 H83A 119.8 . .
N28 C84 N27 111.1(4) . .
N28 C84 C81 122.0(4) . .
N27 C84 C81 126.8(4) . .
C15 N10 H10B 119.6 . .
C15 N10 H10C 120.5 . .
H10B N10 H10C 119.8 . .
C9 N5 H5B 120.0 . .
C9 N5 H5C 120.0 . .
H5B N5 H5C 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N12 1.875(3) .
Cu1 N12 1.875(3) 2_556
Cu2 N17 1.942(3) .
Cu2 N11 1.954(3) .
Cu2 N1 1.965(3) .
Cu3 N21 1.908(3) .
Cu3 N26 1.915(3) .
Cu3 Br1 2.6206(8) .
Cu5 N13 1.858(3) 7_557
Cu5 N23 1.860(3) .
Cu6 N22 1.897(3) .
Cu6 N8 1.918(3) .
Cu6 Br1 2.6175(8) .
Cu7 N2 1.894(3) .
Cu7 N28 1.898(3) .
Cu7 Br1 2.7348(9) .
Cu8 N19 1.865(3) 5_557
Cu8 N7 1.872(3) .
Cu9 N6 1.897(3) 7_457
Cu9 N27 1.908(3) .
Cu9 Br1 2.7779(9) 7_457
Cu10 N3 1.857(3) 2_556
Cu10 N16 1.865(3) .
Br1 Cu9 2.7779(10) 7_457
N1 C7 1.325(5) .
N1 N3 1.376(5) .
N2 C7 1.354(6) .
N2 C14 1.358(5) .
N3 C14 1.330(5) .
N3 Cu10 1.857(3) 2_556
N4 C1 1.392(7) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
N6 C28 1.326(5) .
N6 N8 1.390(5) .
N6 Cu9 1.897(3) 7_457
N7 C28 1.356(5) .
N7 C21 1.364(5) .
N8 C21 1.328(5) .
N9 C23 1.407(7) .
N9 H9A 0.8600 .
N9 H9B 0.8600 .
N11 C35 1.324(5) .
N11 N12 1.387(5) .
N12 C42 1.318(5) .
N13 C42 1.357(5) .
N13 C35 1.368(6) .
N13 Cu5 1.858(3) 7_557
N14 C29 1.400(7) .
N14 H14A 0.8600 .
N14 H14B 0.8600 .
N15 C41 1.375(7) .
N15 H15A 0.8600 .
N15 H15B 0.8600 .
N16 C49 1.324(5) .
N16 N17 1.384(5) .
N17 C56 1.325(5) .
N18 C44 1.393(7) .
N18 H18A 0.8600 .
N18 H18B 0.8600 .
N19 C49 1.361(5) .
N19 C56 1.362(5) .
N19 Cu8 1.865(3) 5_557
N20 C51 1.375(7) .
N20 H20B 0.8600 .
N20 H20C 0.8600 .
N21 C63 1.328(5) .
N21 N22 1.392(5) .
N22 C70 1.329(5) .
N23 C70 1.358(5) .
N23 C63 1.369(5) .
N24 C57 1.382(7) .
N24 H24B 0.8600 .
N24 H24C 0.8600 .
N25 C64 1.384(6) .
N25 H25B 0.8600 .
N25 H25C 0.8600 .
N26 C77 1.327(5) .
N26 N28 1.382(5) .
N27 C84 1.355(5) .
N27 C77 1.360(5) .
N28 C84 1.326(5) .
N29 C72 1.410(7) .
N29 H29A 0.8600 .
N29 H29B 0.8600 .
N30 C78 1.403(7) .
N30 H30B 0.8600 .
N30 H30C 0.8600 .
C1 C2 1.370(9) .
C1 C6 1.382(9) .
C2 C3 1.388(7) .
C2 H2A 0.9300 .
C3 C4 1.386(7) .
C3 H3A 0.9300 .
C4 C5 1.376(7) .
C4 C7 1.477(6) .
C5 C6 1.380(8) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C8 C13 1.373(9) .
C8 C9 1.421(11) .
C8 H8A 0.9300 .
C9 C10 1.314(10) .
C9 N5 1.432(9) .
C10 C11 1.388(8) .
C10 H10A 0.9300 .
C11 C12 1.384(7) .
C11 H11A 0.9300 .
C12 C13 1.363(7) .
C12 C14 1.461(6) .
C13 H13A 0.9300 .
C15 C20 1.364(10) .
C15 N10 1.365(9) .
C15 C16 1.402(10) .
C16 C17 1.379(8) .
C16 H16A 0.9300 .
C17 C18 1.379(7) .
C17 H17A 0.9300 .
C18 C19 1.389(7) .
C18 C21 1.471(6) .
C19 C20 1.375(8) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C22 C27 1.376(7) .
C22 C23 1.383(9) .
C22 H22A 0.9300 .
C23 C24 1.383(9) .
C24 C25 1.378(7) .
C24 H24A 0.9300 .
C25 C26 1.383(7) .
C25 H25A 0.9300 .
C26 C27 1.391(7) .
C26 C28 1.465(6) .
C27 H27A 0.9300 .
C29 C30 1.375(9) .
C29 C34 1.385(9) .
C30 C31 1.389(7) .
C30 H30A 0.9300 .
C31 C32 1.376(7) .
C31 H31A 0.9300 .
C32 C33 1.384(7) .
C32 C35 1.480(6) .
C33 C34 1.376(8) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C36 C37 1.383(7) .
C36 C41 1.386(8) .
C36 H36A 0.9300 .
C37 C38 1.388(6) .
C37 H37A 0.9300 .
C38 C39 1.389(6) .
C38 C42 1.465(6) .
C39 C40 1.378(6) .
C39 H39A 0.9300 .
C40 C41 1.390(7) .
C40 H40A 0.9300 .
C43 C48 1.377(7) .
C43 C44 1.397(9) .
C43 H43A 0.9300 .
C44 C45 1.372(8) .
C45 C46 1.390(7) .
C45 H45A 0.9300 .
C46 C47 1.393(6) .
C46 H46A 0.9300 .
C47 C48 1.380(7) .
C47 C49 1.473(6) .
C48 H48A 0.9300 .
C50 C55 1.383(7) .
C50 C51 1.392(8) .
C50 H50A 0.9300 .
C51 C52 1.378(8) .
C52 C53 1.376(7) .
C52 H52A 0.9300 .
C53 C54 1.402(6) .
C53 H53A 0.9300 .
C54 C55 1.374(7) .
C54 C56 1.461(6) .
C55 H55A 0.9300 .
C57 C62 1.386(7) .
C57 C58 1.395(8) .
C58 C59 1.375(7) .
C58 H58A 0.9300 .
C59 C60 1.397(6) .
C59 H59A 0.9300 .
C60 C61 1.390(6) .
C60 C63 1.462(6) .
C61 C62 1.373(7) .
C61 H61A 0.9300 .
C62 H62A 0.9300 .
C64 C69 1.376(8) .
C64 C65 1.396(8) .
C65 C66 1.372(7) .
C65 H65A 0.9300 .
C66 C67 1.395(6) .
C66 H66A 0.9300 .
C67 C68 1.401(6) .
C67 C70 1.469(6) .
C68 C69 1.373(7) .
C68 H68A 0.9300 .
C69 H69A 0.9300 .
C71 C72 1.381(8) .
C71 C76 1.396(7) .
C71 H71A 0.9300 .
C72 C73 1.375(8) .
C73 C74 1.369(7) .
C73 H73A 0.9300 .
C74 C75 1.396(7) .
C74 H74A 0.9300 .
C75 C76 1.380(7) .
C75 C77 1.462(6) .
C76 H76A 0.9300 .
C78 C83 1.374(10) .
C78 C79 1.384(10) .
C79 C80 1.377(8) .
C79 H79A 0.9300 .
C80 C81 1.391(7) .
C80 H80A 0.9300 .
C81 C82 1.390(7) .
C81 C84 1.464(6) .
C82 C83 1.384(8) .
C82 H82A 0.9300 .
C83 H83A 0.9300 .
N10 H10B 0.8761 .
N10 H10C 0.8453 .
N5 H5B 0.8600 .
N5 H5C 0.8600 .
