#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500786.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_4500786
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 Cl5 Cu17 N60 O3'
_chemical_formula_sum            'C168 H150 Cl5 Cu17 N60 O3'
_chemical_formula_weight         4314.91
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_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            56289
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.108
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5339
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8720
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    conster
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         15593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0393
_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)+(0.0416P)²+93.4501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                13784
_reflns_number_total             15593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200300x_si_001.cif
_cod_data_source_block           1d
_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               4500786
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 0.53876(2) 0.128354(10) 0.33183(2) 0.03191(11) Uani 1 1 d .
Cu2 Cu 0.5000 0.192253(16) 0.2500 0.03420(15) Uani 1 2 d S
Cu4 Cu 0.55257(2) -0.025495(11) 0.36737(2) 0.03386(11) Uani 1 1 d .
Cu3 Cu 1.09297(2) 0.254670(11) 0.496838(19) 0.03272(11) Uani 1 1 d .
Cu5 Cu 0.79508(2) 0.218165(12) 0.38101(2) 0.03593(12) Uani 1 1 d .
Cu9 Cu 1.00644(2) 0.328741(11) 0.43246(2) 0.03494(12) Uani 1 1 d .
Cu7 Cu 1.18271(2) 0.293757(12) 0.61235(2) 0.03808(12) Uani 1 1 d .
Cu6 Cu 1.15222(2) 0.331091(11) 0.41260(2) 0.03685(12) Uani 1 1 d .
Cu8 Cu 0.60857(2) 0.094658(11) 0.24621(2) 0.03404(11) Uani 1 1 d .
Cl1 Cl 1.12515(5) 0.31859(2) 0.50786(4) 0.0356(2) Uani 1 1 d .
Cl3 Cl 0.94139(19) 0.02479(8) 0.39947(15) 0.1738(12) Uani 1 1 d .
Cl2 Cl 0.5235(4) 0.3789(3) 0.3394(4) 0.271(6) Uani 0.50 1 d P
O2W O 0.9078(4) 0.0019(2) 0.5119(4) 0.176(3) Uani 1 1 d .
O1W O 0.8081(6) -0.0295(2) 0.5638(6) 0.122(4) Uani 0.50 1 d P
N2 N 0.55008(15) 0.07760(7) 0.32777(13) 0.0300(6) Uani 1 1 d .
N3 N 0.55336(16) 0.01959(7) 0.33785(12) 0.0293(6) Uani 1 1 d .
N4 N 0.59145(16) 0.06390(7) 0.29829(13) 0.0312(6) Uani 1 1 d .
N7 N 1.22111(15) 0.29576(7) 0.41605(13) 0.0301(6) Uani 1 1 d .
N8 N 1.27642(15) 0.24597(8) 0.41098(13) 0.0309(6) Uani 1 1 d .
N9 N 1.31760(15) 0.26443(7) 0.45779(12) 0.0301(6) Uani 1 1 d .
N11 N 0.99500(15) 0.25440(7) 0.45255(13) 0.0302(6) Uani 1 1 d .
N12 N 0.95933(15) 0.28494(7) 0.42823(13) 0.0319(7) Uani 1 1 d .
N13 N 0.88163(15) 0.24144(8) 0.41097(13) 0.0325(7) Uani 1 1 d .
N16 N 0.53323(15) -0.12648(7) 0.41127(14) 0.0327(7) Uani 1 1 d .
N17 N 0.59453(15) -0.12787(7) 0.39716(14) 0.0331(7) Uani 1 1 d .
N18 N 0.55982(16) -0.07228(7) 0.39271(14) 0.0347(7) Uani 1 1 d .
N21 N 1.11393(15) 0.36930(7) 0.69748(13) 0.0306(6) Uani 1 1 d .
N22 N 1.05214(15) 0.35165(7) 0.66920(13) 0.0308(6) Uani 1 1 d .
N23 N 1.14066(16) 0.32534(8) 0.65064(13) 0.0319(6) Uani 1 1 d .
N26 N 0.70585(15) 0.19774(8) 0.35050(13) 0.0333(7) Uani 1 1 d .
N27 N 0.61400(15) 0.16213(7) 0.33543(13) 0.0321(7) Uani 1 1 d .
N28 N 0.59334(15) 0.19076(7) 0.29985(13) 0.0310(6) Uani 1 1 d .
N15 N 0.6770(2) 0.37607(11) 0.3054(2) 0.0783(14) Uani 1 1 d .
H15A H 0.6838 0.3925 0.2842 0.094 Uiso 1 1 calc R
H15B H 0.6381 0.3753 0.3129 0.094 Uiso 1 1 calc R
N30 N 0.6317(3) 0.33324(12) 0.1769(2) 0.0779(14) Uani 1 1 d .
H30B H 0.5964 0.3473 0.1712 0.093 Uiso 1 1 calc R
H30C H 0.6629 0.3371 0.1609 0.093 Uiso 1 1 calc R
N5 N 0.3260(3) 0.08505(15) 0.4544(2) 0.0874(16) Uani 1 1 d .
H5A H 0.3344 0.1022 0.4781 0.105 Uiso 1 1 calc R
H5B H 0.2868 0.0736 0.4463 0.105 Uiso 1 1 calc R
N1 N 0.7389(3) -0.05181(14) 0.1906(3) 0.0956(18) Uani 1 1 d .
H1B H 0.7210 -0.0713 0.1746 0.115 Uiso 1 1 calc R
H1C H 0.7783 -0.0443 0.1880 0.115 Uiso 1 1 calc R
N25 N 0.8552(3) 0.22658(16) 0.5385(2) 0.0964(19) Uani 1 1 d .
H25A H 0.8159 0.2333 0.5141 0.116 Uiso 1 1 calc R
H25B H 0.8608 0.2049 0.5491 0.116 Uiso 1 1 calc R
N10 N 1.4237(3) 0.40636(12) 0.6016(2) 0.0774(14) Uani 1 1 d .
H10A H 1.4180 0.4276 0.5889 0.093 Uiso 1 1 calc R
H10B H 1.4533 0.4021 0.6347 0.093 Uiso 1 1 calc R
N14 N 1.0091(3) 0.08668(11) 0.5095(2) 0.0839(15) Uani 1 1 d .
H14A H 0.9881 0.0698 0.4873 0.101 Uiso 1 1 calc R
H14B H 1.0406 0.0820 0.5415 0.101 Uiso 1 1 calc R
N6 N 1.0219(3) 0.22590(19) 0.17464(19) 0.0951(19) Uani 1 1 d .
H6B H 0.9969 0.2419 0.1526 0.114 Uiso 1 1 calc R
H6C H 1.0171 0.2042 0.1644 0.114 Uiso 1 1 calc R
N29 N 0.8517(3) 0.07679(15) 0.5380(2) 0.0967(18) Uani 1 1 d .
H29A H 0.8717 0.0850 0.5715 0.116 Uiso 1 1 calc R
H29B H 0.8568 0.0550 0.5309 0.116 Uiso 1 1 calc R
N20 N 0.8653(3) -0.05737(18) 0.3549(3) 0.116(2) Uani 1 1 d .
H20B H 0.8891 -0.0396 0.3728 0.139 Uiso 1 1 calc R
H20C H 0.8819 -0.0700 0.3337 0.139 Uiso 1 1 calc R
N19 N 0.2970(4) -0.03607(19) 0.4796(4) 0.148(3) Uani 1 1 d .
H19B H 0.2981 -0.0141 0.4881 0.178 Uiso 1 1 calc R
H19C H 0.2625 -0.0491 0.4810 0.178 Uiso 1 1 calc R
N24 N 1.4318(4) 0.4187(2) 0.7813(4) 0.162(4) Uani 1 1 d .
H24B H 1.4458 0.4246 0.8163 0.195 Uiso 1 1 calc R
H24C H 1.4576 0.4235 0.7608 0.195 Uiso 1 1 calc R
C7 C 1.28362(18) 0.29406(9) 0.45935(15) 0.0296(7) Uani 1 1 d .
C6 C 1.3573(2) 0.31668(11) 0.55438(18) 0.0449(10) Uani 1 1 d .
H6A H 1.3632 0.2938 0.5686 0.054 Uiso 1 1 calc R
C2 C 1.3848(3) 0.37874(12) 0.5684(2) 0.0546(11) Uani 1 1 d .
C3 C 1.3372(3) 0.38511(12) 0.5154(2) 0.0586(12) Uani 1 1 d .
H3A H 1.3280 0.4082 0.5025 0.070 Uiso 1 1 calc R
C5 C 1.31325(19) 0.32270(9) 0.49932(16) 0.0340(8) Uani 1 1 d .
C4 C 1.3028(2) 0.35748(11) 0.48088(19) 0.0463(10) Uani 1 1 d .
H4A H 1.2721 0.3623 0.4447 0.056 Uiso 1 1 calc R
C1 C 1.3926(3) 0.34422(13) 0.58834(19) 0.0561(12) Uani 1 1 d .
H1A H 1.4220 0.3396 0.6250 0.067 Uiso 1 1 calc R
C14 C 1.21936(18) 0.26556(9) 0.38654(15) 0.0302(7) Uani 1 1 d .
C10 C 1.1652(2) 0.25510(11) 0.33339(16) 0.0384(9) Uani 1 1 d .
C11 C 1.1244(2) 0.28016(13) 0.2959(2) 0.0539(11) Uani 1 1 d .
H11A H 1.1285 0.3038 0.3061 0.065 Uiso 1 1 calc R
C12 C 1.0772(3) 0.27009(17) 0.2430(2) 0.0666(15) Uani 1 1 d .
H12A H 1.0505 0.2872 0.2185 0.080 Uiso 1 1 calc R
C9 C 1.1572(2) 0.22000(12) 0.3159(2) 0.0506(11) Uani 1 1 d .
H9A H 1.1837 0.2027 0.3400 0.061 Uiso 1 1 calc R
C13 C 1.0699(2) 0.23522(17) 0.2268(2) 0.0609(14) Uani 1 1 d .
C8 C 1.1104(3) 0.21024(15) 0.2632(2) 0.0631(14) Uani 1 1 d .
H8A H 1.1066 0.1867 0.2524 0.076 Uiso 1 1 calc R
C21 C 0.60924(19) -0.09513(9) 0.38717(16) 0.0329(8) Uani 1 1 d .
C18 C 0.6729(2) -0.08458(10) 0.37508(18) 0.0385(9) Uani 1 1 d .
C19 C 0.6998(2) -0.10438(12) 0.3403(2) 0.0503(11) Uani 1 1 d .
H19A H 0.6755 -0.1242 0.3220 0.060 Uiso 1 1 calc R
C20 C 0.7628(3) -0.09468(15) 0.3327(2) 0.0647(14) Uani 1 1 d .
H20A H 0.7800 -0.1078 0.3087 0.078 Uiso 1 1 calc R
C17 C 0.7106(2) -0.05519(12) 0.4014(2) 0.0543(11) Uani 1 1 d .
H17A H 0.6929 -0.0415 0.4244 0.065 Uiso 1 1 calc R
C15 C 0.8005(3) -0.06570(16) 0.3603(3) 0.0713(16) Uani 1 1 d .
C16 C 0.7732(3) -0.04584(15) 0.3942(3) 0.0691(15) Uani 1 1 d .
H16A H 0.7974 -0.0259 0.4123 0.083 Uiso 1 1 calc R
C28 C 0.51436(18) -0.09281(9) 0.40905(16) 0.0308(7) Uani 1 1 d .
C26 C 0.4575(3) -0.04352(11) 0.4427(2) 0.0527(11) Uani 1 1 d .
H26A H 0.4942 -0.0290 0.4411 0.063 Uiso 1 1 calc R
C27 C 0.4059(3) -0.02990(13) 0.4610(3) 0.0709(16) Uani 1 1 d .
H27A H 0.4082 -0.0064 0.4719 0.085 Uiso 1 1 calc R
C25 C 0.4567(2) -0.07880(10) 0.42621(17) 0.0384(9) Uani 1 1 d .
C24 C 0.4026(2) -0.09974(12) 0.4312(2) 0.0521(11) Uani 1 1 d .
H24A H 0.4018 -0.1236 0.4225 0.063 Uiso 1 1 calc R
C23 C 0.3500(3) -0.08605(16) 0.4486(3) 0.0748(16) Uani 1 1 d .
H23A H 0.3135 -0.1005 0.4507 0.090 Uiso 1 1 calc R
C22 C 0.3508(3) -0.05049(17) 0.4634(3) 0.0826(18) Uani 1 1 d .
C32 C 0.72510(19) 0.14310(10) 0.41011(17) 0.0368(8) Uani 1 1 d .
C31 C 0.7606(2) 0.15547(12) 0.46376(19) 0.0532(11) Uani 1 1 d .
H31A H 0.7561 0.1791 0.4719 0.064 Uiso 1 1 calc R
C33 C 0.7313(3) 0.10793(12) 0.4000(2) 0.0521(11) Uani 1 1 d .
H33A H 0.7061 0.0986 0.3647 0.063 Uiso 1 1 calc R
C35 C 0.68143(18) 0.16697(9) 0.36541(16) 0.0322(8) Uani 1 1 d .
C30 C 0.8028(3) 0.13371(15) 0.5059(2) 0.0663(14) Uani 1 1 d .
H30A H 0.8256 0.1427 0.5419 0.080 Uiso 1 1 calc R
C34 C 0.7746(3) 0.08590(13) 0.4414(2) 0.0639(13) Uani 1 1 d .
H34A H 0.7793 0.0623 0.4332 0.077 Uiso 1 1 calc R
C29 C 0.8110(3) 0.09900(14) 0.4949(2) 0.0636(13) Uani 1 1 d .
C40 C 0.64842(18) 0.24431(9) 0.27881(16) 0.0324(8) Uani 1 1 d .
C39 C 0.6993(2) 0.25150(11) 0.25394(18) 0.0426(9) Uani 1 1 d .
H39A H 0.7373 0.2362 0.2595 0.051 Uiso 1 1 calc R
C38 C 0.6943(2) 0.28081(12) 0.22145(19) 0.0508(11) Uani 1 1 d .
H38A H 0.7291 0.2852 0.2053 0.061 Uiso 1 1 calc R
C41 C 0.59318(19) 0.26843(10) 0.27074(17) 0.0359(8) Uani 1 1 d .
H41A H 0.5591 0.2645 0.2878 0.043 Uiso 1 1 calc R
C42 C 0.64934(17) 0.21151(9) 0.30993(16) 0.0310(8) Uani 1 1 d .
C37 C 0.6384(2) 0.30427(11) 0.21201(18) 0.0472(10) Uani 1 1 d .
C36 C 0.5884(2) 0.29779(10) 0.23810(18) 0.0427(9) Uani 1 1 d .
H36A H 0.5513 0.3136 0.2333 0.051 Uiso 1 1 calc R
C49 C 0.59277(18) 0.02933(9) 0.30531(15) 0.0294(7) Uani 1 1 d .
C45 C 0.6327(2) 0.00648(9) 0.27977(16) 0.0337(8) Uani 1 1 d .
C46 C 0.6060(2) -0.02543(10) 0.25419(18) 0.0413(9) Uani 1 1 d .
H46A H 0.5637 -0.0340 0.2569 0.050 Uiso 1 1 calc R
C48 C 0.7041(3) -0.03244(13) 0.2207(2) 0.0597(13) Uani 1 1 d .
C44 C 0.6970(2) 0.01788(11) 0.2765(2) 0.0478(10) Uani 1 1 d .
H44A H 0.7165 0.0389 0.2939 0.057 Uiso 1 1 calc R
C47 C 0.6410(3) -0.04466(11) 0.2247(2) 0.0532(11) Uani 1 1 d .
H47A H 0.6221 -0.0658 0.2077 0.064 Uiso 1 1 calc R
C43 C 0.7326(3) -0.00126(13) 0.2478(2) 0.0583(12) Uani 1 1 d .
H43A H 0.7760 0.0067 0.2466 0.070 Uiso 1 1 calc R
C52 C 0.4154(2) 0.03785(11) 0.36827(19) 0.0443(10) Uani 1 1 d .
H52A H 0.4074 0.0187 0.3438 0.053 Uiso 1 1 calc R
C55 C 0.4382(3) 0.09418(12) 0.44214(18) 0.0500(11) Uani 1 1 d .
H55A H 0.4463 0.1133 0.4667 0.060 Uiso 1 1 calc R
C53 C 0.4779(2) 0.05627(9) 0.38132(15) 0.0321(8) Uani 1 1 d .
C56 C 0.52747(18) 0.05062(8) 0.35044(14) 0.0278(7) Uani 1 1 d .
C54 C 0.4889(2) 0.08452(10) 0.41916(16) 0.0400(9) Uani 1 1 d .
H54A H 0.5313 0.0970 0.4289 0.048 Uiso 1 1 calc R
C50 C 0.3755(3) 0.07591(13) 0.4292(2) 0.0536(12) Uani 1 1 d .
C51 C 0.3640(3) 0.04769(13) 0.3915(2) 0.0582(12) Uani 1 1 d .
H51A H 0.3215 0.0354 0.3817 0.070 Uiso 1 1 calc R
C60 C 0.96186(19) 0.19225(9) 0.45938(16) 0.0339(8) Uani 1 1 d .
C59 C 1.0122(2) 0.18355(10) 0.51118(17) 0.0394(9) Uani 1 1 d .
H59A H 1.0364 0.2015 0.5351 0.047 Uiso 1 1 calc R
C61 C 0.9267(2) 0.16441(10) 0.4253(2) 0.0466(10) Uani 1 1 d .
H61A H 0.8924 0.1692 0.3905 0.056 Uiso 1 1 calc R
C62 C 0.9418(3) 0.12978(11) 0.4421(2) 0.0561(12) Uani 1 1 d .
H62A H 0.9176 0.1117 0.4185 0.067 Uiso 1 1 calc R
C63 C 0.94692(18) 0.22894(9) 0.44171(15) 0.0302(7) Uani 1 1 d .
C58 C 1.0271(2) 0.14899(11) 0.52793(19) 0.0494(10) Uani 1 1 d .
H58A H 1.0610 0.1440 0.5628 0.059 Uiso 1 1 calc R
C57 C 0.9922(3) 0.12154(11) 0.4934(2) 0.0537(11) Uani 1 1 d .
C70 C 0.89196(18) 0.27614(9) 0.40366(15) 0.0314(8) Uani 1 1 d .
C69 C 0.7712(2) 0.30002(11) 0.38575(18) 0.0410(9) Uani 1 1 d .
H69A H 0.7635 0.2824 0.4089 0.049 Uiso 1 1 calc R
C68 C 0.7189(2) 0.32452(11) 0.3621(2) 0.0476(10) Uani 1 1 d .
H68A H 0.6764 0.3233 0.3696 0.057 Uiso 1 1 calc R
C67 C 0.7286(2) 0.35097(11) 0.3275(2) 0.0506(11) Uani 1 1 d .
C66 C 0.7914(2) 0.35185(12) 0.3159(2) 0.0524(11) Uani 1 1 d .
H66A H 0.7983 0.3691 0.2920 0.063 Uiso 1 1 calc R
C65 C 0.8442(2) 0.32738(11) 0.33946(18) 0.0435(9) Uani 1 1 d .
H65A H 0.8861 0.3284 0.3312 0.052 Uiso 1 1 calc R
C64 C 0.83519(19) 0.30117(9) 0.37552(16) 0.0346(8) Uani 1 1 d .
C77 C 1.16588(19) 0.35286(9) 0.68602(15) 0.0306(7) Uani 1 1 d .
C75 C 1.23849(19) 0.36590(10) 0.71028(16) 0.0358(8) Uani 1 1 d .
C74 C 1.2625(3) 0.37562(15) 0.7658(2) 0.0630(13) Uani 1 1 d .
H74A H 1.2355 0.3702 0.7886 0.076 Uiso 1 1 calc R
C76 C 1.2796(3) 0.37287(16) 0.6769(2) 0.0690(15) Uani 1 1 d .
H76A H 1.2644 0.3662 0.6391 0.083 Uiso 1 1 calc R
C73 C 1.3257(3) 0.39336(19) 0.7892(3) 0.0830(18) Uani 1 1 d .
H73A H 1.3403 0.4001 0.8269 0.100 Uiso 1 1 calc R
C72 C 1.3664(3) 0.4009(2) 0.7573(3) 0.091(2) Uani 1 1 d .
C71 C 1.3437(4) 0.3900(2) 0.7007(3) 0.108(3) Uani 1 1 d .
H71A H 1.3723 0.3942 0.6788 0.130 Uiso 1 1 calc R
C83 C 1.0175(2) 0.29960(9) 0.60949(16) 0.0336(8) Uani 1 1 d .
C82 C 1.0258(3) 0.26438(11) 0.62477(18) 0.0474(10) Uani 1 1 d .
H82A H 1.0679 0.2569 0.6514 0.057 Uiso 1 1 calc R
C81 C 0.9730(3) 0.24034(12) 0.6015(2) 0.0590(13) Uani 1 1 d .
H81A H 0.9793 0.2169 0.6128 0.071 Uiso 1 1 calc R
C79 C 0.9021(2) 0.28600(15) 0.5446(2) 0.0585(13) Uani 1 1 d .
H79A H 0.8605 0.2933 0.5171 0.070 Uiso 1 1 calc R
C80 C 0.9104(3) 0.25101(15) 0.5612(2) 0.0617(14) Uani 1 1 d .
C84 C 1.06997(19) 0.32562(9) 0.64147(15) 0.0303(7) Uani 1 1 d .
C78 C 0.9553(2) 0.31017(11) 0.56855(18) 0.0450(10) Uani 1 1 d .
H78A H 0.9493 0.3336 0.5571 0.054 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'
Cl Cl 0.1484 0.1585 '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 123.35(12) . .
N2 Cu1 N22 120.35(12) . 7_656
N27 Cu1 N22 116.28(12) . 7_656
N28 Cu2 N28 176.53(18) . 2_655
N3 Cu4 N18 173.00(13) . .
N11 Cu3 N9 157.15(12) . 7_756
N11 Cu3 Cl1 104.30(9) . .
N9 Cu3 Cl1 98.38(9) 7_756 .
N26 Cu5 N13 176.33(13) . .
N12 Cu9 N16 160.85(13) . 3
N12 Cu9 Cl1 103.57(9) . .
N16 Cu9 Cl1 93.61(9) 3 .
N8 Cu7 N23 165.08(13) 7_756 .
N8 Cu7 Cl1 93.88(10) 7_756 .
N23 Cu7 Cl1 98.92(10) . .
N17 Cu6 N7 165.44(13) 3 .
N17 Cu6 Cl1 92.19(10) 3 .
N7 Cu6 Cl1 101.16(9) . .
N21 Cu8 N4 169.53(13) 8_455 .
Cu3 Cl1 Cu9 85.50(3) . .
Cu3 Cl1 Cu7 77.10(3) . .
Cu9 Cl1 Cu7 141.56(4) . .
Cu3 Cl1 Cu6 101.26(4) . .
Cu9 Cl1 Cu6 73.85(3) . .
Cu7 Cl1 Cu6 142.81(4) . .
C56 N2 N4 106.9(3) . .
C56 N2 Cu1 133.0(2) . .
N4 N2 Cu1 120.1(2) . .
C49 N3 C56 104.1(3) . .
C49 N3 Cu4 124.7(2) . .
C56 N3 Cu4 130.2(2) . .
C49 N4 N2 106.9(3) . .
C49 N4 Cu8 135.5(3) . .
N2 N4 Cu8 114.9(2) . .
C14 N7 C7 104.2(3) . .
C14 N7 Cu6 133.0(2) . .
C7 N7 Cu6 122.0(2) . .
C14 N8 N9 106.7(3) . .
C14 N8 Cu7 134.0(2) . 7_756
N9 N8 Cu7 117.9(2) . 7_756
C7 N9 N8 106.8(3) . .
C7 N9 Cu3 133.8(2) . 7_756
N8 N9 Cu3 119.3(2) . 7_756
C63 N11 N12 106.6(3) . .
C63 N11 Cu3 131.2(2) . .
N12 N11 Cu3 122.0(2) . .
C70 N12 N11 106.8(3) . .
C70 N12 Cu9 131.0(2) . .
N11 N12 Cu9 122.2(2) . .
C70 N13 C63 104.7(3) . .
C70 N13 Cu5 124.7(2) . .
C63 N13 Cu5 130.6(2) . .
C28 N16 N17 106.8(3) . .
C28 N16 Cu9 140.0(2) . 3_445
N17 N16 Cu9 113.0(2) . 3_445
C21 N17 N16 106.5(3) . .
C21 N17 Cu6 130.7(2) . 3_445
N16 N17 Cu6 120.6(2) . 3_445
C21 N18 C28 104.4(3) . .
C21 N18 Cu4 123.2(2) . .
C28 N18 Cu4 131.3(2) . .
C77 N21 N22 107.1(3) . .
C77 N21 Cu8 135.2(3) . 8_556
N22 N21 Cu8 117.3(2) . 8_556
C84 N22 N21 106.3(3) . .
C84 N22 Cu1 133.8(2) . 7_656
N21 N22 Cu1 119.2(2) . 7_656
C77 N23 C84 104.2(3) . .
C77 N23 Cu7 133.4(2) . .
C84 N23 Cu7 122.1(2) . .
C42 N26 C35 104.5(3) . .
C42 N26 Cu5 126.7(2) . .
C35 N26 Cu5 128.7(2) . .
C35 N27 N28 106.8(3) . .
C35 N27 Cu1 137.9(3) . .
N28 N27 Cu1 115.2(2) . .
C42 N28 N27 107.0(3) . .
C42 N28 Cu2 134.7(3) . .
N27 N28 Cu2 118.3(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 . .
N9 C7 N7 111.3(3) . .
N9 C7 C5 123.8(3) . .
N7 C7 C5 124.6(3) . .
C1 C6 C5 120.9(4) . .
C1 C6 H6A 119.6 . .
C5 C6 H6A 119.6 . .
C3 C2 C1 118.1(4) . .
C3 C2 N10 120.8(5) . .
C1 C2 N10 121.1(5) . .
C2 C3 C4 120.7(4) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C4 C5 C6 117.6(4) . .
C4 C5 C7 119.7(4) . .
C6 C5 C7 122.5(3) . .
C3 C4 C5 121.4(4) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C6 C1 C2 121.1(4) . .
C6 C1 H1A 119.5 . .
C2 C1 H1A 119.5 . .
N8 C14 N7 111.0(3) . .
N8 C14 C10 122.0(3) . .
N7 C14 C10 127.0(3) . .
C9 C10 C11 117.3(4) . .
C9 C10 C14 121.2(4) . .
C11 C10 C14 121.3(4) . .
C10 C11 C12 120.8(5) . .
C10 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C13 C12 C11 120.8(5) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C8 C9 C10 121.6(5) . .
C8 C9 H9A 119.2 . .
C10 C9 H9A 119.2 . .
C12 C13 C8 119.0(4) . .
C12 C13 N6 119.6(6) . .
C8 C13 N6 121.4(6) . .
C13 C8 C9 120.5(5) . .
C13 C8 H8A 119.7 . .
C9 C8 H8A 119.7 . .
N17 C21 N18 111.5(3) . .
N17 C21 C18 124.2(3) . .
N18 C21 C18 124.2(3) . .
C17 C18 C19 118.2(4) . .
C17 C18 C21 119.7(4) . .
C19 C18 C21 122.0(4) . .
C20 C19 C18 120.2(5) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C15 C20 C19 120.7(5) . .
C15 C20 H20A 119.6 . .
C19 C20 H20A 119.6 . .
C16 C17 C18 121.5(5) . .
C16 C17 H17A 119.3 . .
C18 C17 H17A 119.3 . .
C16 C15 C20 118.9(4) . .
C16 C15 N20 120.8(6) . .
C20 C15 N20 120.3(6) . .
C17 C16 C15 120.4(5) . .
C17 C16 H16A 119.8 . .
C15 C16 H16A 119.8 . .
N16 C28 N18 110.8(3) . .
N16 C28 C25 125.4(3) . .
N18 C28 C25 123.6(3) . .
C27 C26 C25 121.7(4) . .
C27 C26 H26A 119.1 . .
C25 C26 H26A 119.1 . .
C26 C27 C22 120.7(5) . .
C26 C27 H27A 119.7 . .
C22 C27 H27A 119.7 . .
C24 C25 C26 117.2(4) . .
C24 C25 C28 122.5(4) . .
C26 C25 C28 120.2(4) . .
C23 C24 C25 121.3(5) . .
C23 C24 H24A 119.4 . .
C25 C24 H24A 119.4 . .
C24 C23 C22 120.6(5) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C27 C22 N19 120.3(6) . .
C27 C22 C23 118.5(5) . .
N19 C22 C23 121.2(6) . .
C33 C32 C31 117.6(4) . .
C33 C32 C35 121.5(4) . .
C31 C32 C35 120.9(4) . .
C32 C31 C30 121.9(4) . .
C32 C31 H31A 119.1 . .
C30 C31 H31A 119.1 . .
C32 C33 C34 121.3(4) . .
C32 C33 H33A 119.3 . .
C34 C33 H33A 119.3 . .
N27 C35 N26 110.7(3) . .
N27 C35 C32 125.5(3) . .
N26 C35 C32 123.8(3) . .
C29 C30 C31 120.2(5) . .
C29 C30 H30A 119.9 . .
C31 C30 H30A 119.9 . .
C29 C34 C33 120.2(5) . .
C29 C34 H34A 119.9 . .
C33 C34 H34A 119.9 . .
C30 C29 C34 118.7(4) . .
C30 C29 N29 120.2(5) . .
C34 C29 N29 121.0(5) . .
C39 C40 C41 118.0(3) . .
C39 C40 C42 121.7(3) . .
C41 C40 C42 120.2(3) . .
C38 C39 C40 120.7(4) . .
C38 C39 H39A 119.7 . .
C40 C39 H39A 119.7 . .
C39 C38 C37 121.4(4) . .
C39 C38 H38A 119.3 . .
C37 C38 H38A 119.3 . .
C36 C41 C40 121.0(4) . .
C36 C41 H41A 119.5 . .
C40 C41 H41A 119.5 . .
N28 C42 N26 111.0(3) . .
N28 C42 C40 122.9(3) . .
N26 C42 C40 126.1(3) . .
N30 C37 C36 120.5(4) . .
N30 C37 C38 121.3(4) . .
C36 C37 C38 118.2(4) . .
C41 C36 C37 120.6(4) . .
C41 C36 H36A 119.7 . .
C37 C36 H36A 119.7 . .
N4 C49 N3 111.0(3) . .
N4 C49 C45 121.3(3) . .
N3 C49 C45 127.7(3) . .
C44 C45 C46 117.9(3) . .
C44 C45 C49 119.6(3) . .
C46 C45 C49 122.3(3) . .
C47 C46 C45 121.3(4) . .
C47 C46 H46A 119.4 . .
C45 C46 H46A 119.4 . .
C47 C48 C43 119.2(4) . .
C47 C48 N1 119.7(5) . .
C43 C48 N1 121.1(5) . .
C43 C44 C45 121.2(4) . .
C43 C44 H44A 119.4 . .
C45 C44 H44A 119.4 . .
C48 C47 C46 120.0(4) . .
C48 C47 H47A 120.0 . .
C46 C47 H47A 120.0 . .
C44 C43 C48 120.4(4) . .
C44 C43 H43A 119.8 . .
C48 C43 H43A 119.8 . .
C53 C52 C51 120.3(4) . .
C53 C52 H52A 119.8 . .
C51 C52 H52A 119.8 . .
C54 C55 C50 120.7(4) . .
C54 C55 H55A 119.7 . .
C50 C55 H55A 119.7 . .
C52 C53 C54 118.5(3) . .
C52 C53 C56 121.5(3) . .
C54 C53 C56 119.3(3) . .
N2 C56 N3 111.0(3) . .
N2 C56 C53 120.2(3) . .
N3 C56 C53 128.7(3) . .
C55 C54 C53 121.1(4) . .
C55 C54 H54A 119.4 . .
C53 C54 H54A 119.4 . .
C55 C50 N5 120.1(5) . .
C55 C50 C51 118.5(4) . .
N5 C50 C51 121.3(5) . .
C52 C51 C50 120.8(4) . .
C52 C51 H51A 119.6 . .
C50 C51 H51A 119.6 . .
C61 C60 C59 117.0(3) . .
C61 C60 C63 121.7(3) . .
C59 C60 C63 121.3(3) . .
C58 C59 C60 121.7(4) . .
C58 C59 H59A 119.2 . .
C60 C59 H59A 119.2 . .
C62 C61 C60 121.2(4) . .
C62 C61 H61A 119.4 . .
C60 C61 H61A 119.4 . .
C61 C62 C57 121.2(4) . .
C61 C62 H62A 119.4 . .
C57 C62 H62A 119.4 . .
N11 C63 N13 110.9(3) . .
N11 C63 C60 124.8(3) . .
N13 C63 C60 124.3(3) . .
C59 C58 C57 120.7(4) . .
C59 C58 H58A 119.6 . .
C57 C58 H58A 119.6 . .
C62 C57 C58 118.2(4) . .
C62 C57 N14 121.1(5) . .
C58 C57 N14 120.7(5) . .
N12 C70 N13 111.0(3) . .
N12 C70 C64 124.4(3) . .
N13 C70 C64 124.4(3) . .
C68 C69 C64 121.0(4) . .
C68 C69 H69A 119.5 . .
C64 C69 H69A 119.5 . .
C69 C68 C67 120.9(4) . .
C69 C68 H68A 119.5 . .
C67 C68 H68A 119.5 . .
N15 C67 C66 120.7(5) . .
N15 C67 C68 120.7(5) . .
C66 C67 C68 118.5(4) . .
C67 C66 C65 120.9(4) . .
C67 C66 H66A 119.6 . .
C65 C66 H66A 119.6 . .
C66 C65 C64 120.8(4) . .
C66 C65 H65A 119.6 . .
C64 C65 H65A 119.6 . .
C69 C64 C65 117.9(3) . .
C69 C64 C70 120.3(3) . .
C65 C64 C70 121.8(3) . .
N21 C77 N23 110.9(3) . .
N21 C77 C75 119.6(3) . .
N23 C77 C75 129.5(3) . .
C74 C75 C76 119.2(4) . .
C74 C75 C77 118.7(4) . .
C76 C75 C77 121.5(4) . .
C75 C74 C73 121.8(5) . .
C75 C74 H74A 119.1 . .
C73 C74 H74A 119.1 . .
C71 C76 C75 118.8(5) . .
C71 C76 H76A 120.6 . .
C75 C76 H76A 120.6 . .
C72 C73 C74 120.1(6) . .
C72 C73 H73A 119.9 . .
C74 C73 H73A 119.9 . .
C73 C72 C71 118.7(5) . .
C73 C72 N24 120.3(7) . .
C71 C72 N24 121.0(6) . .
C76 C71 C72 121.2(6) . .
C76 C71 H71A 119.4 . .
C72 C71 H71A 119.4 . .
C82 C83 C78 118.7(4) . .
C82 C83 C84 120.0(4) . .
C78 C83 C84 120.9(3) . .
C81 C82 C83 121.4(4) . .
C81 C82 H82A 119.3 . .
C83 C82 H82A 119.3 . .
C82 C81 C80 119.9(5) . .
C82 C81 H81A 120.0 . .
C80 C81 H81A 120.0 . .
C80 C79 C78 120.5(5) . .
C80 C79 H79A 119.8 . .
C78 C79 H79A 119.8 . .
C79 C80 C81 119.3(4) . .
C79 C80 N25 120.6(6) . .
C81 C80 N25 120.1(6) . .
N22 C84 N23 111.4(3) . .
N22 C84 C83 121.4(3) . .
N23 C84 C83 127.1(3) . .
C79 C78 C83 120.2(4) . .
C79 C78 H78A 119.9 . .
C83 C78 H78A 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 1.946(3) .
Cu1 N27 1.957(3) .
Cu1 N22 1.963(3) 7_656
Cu2 N28 1.872(3) .
Cu2 N28 1.872(3) 2_655
Cu4 N3 1.867(3) .
Cu4 N18 1.875(3) .
Cu3 N11 1.906(3) .
Cu3 N9 1.916(3) 7_756
Cu3 Cl1 2.5018(11) .
Cu5 N26 1.862(3) .
Cu5 N13 1.866(3) .
Cu9 N12 1.897(3) .
Cu9 N16 1.910(3) 3
Cu9 Cl1 2.5274(11) .
Cu7 N8 1.898(3) 7_756
Cu7 N23 1.898(3) .
Cu7 Cl1 2.6612(13) .
Cu6 N17 1.901(3) 3
Cu6 N7 1.904(3) .
Cu6 Cl1 2.6623(13) .
Cu8 N21 1.861(3) 8_455
Cu8 N4 1.867(3) .
N2 C56 1.322(4) .
N2 N4 1.382(4) .
N3 C49 1.361(4) .
N3 C56 1.365(4) .
N4 C49 1.323(4) .
N7 C14 1.359(5) .
N7 C7 1.359(5) .
N8 C14 1.330(4) .
N8 N9 1.381(4) .
N8 Cu7 1.898(3) 7_756
N9 C7 1.322(4) .
N9 Cu3 1.916(3) 7_756
N11 C63 1.327(4) .
N11 N12 1.392(4) .
N12 C70 1.326(4) .
N13 C70 1.355(4) .
N13 C63 1.363(4) .
N16 C28 1.328(4) .
N16 N17 1.386(4) .
N16 Cu9 1.910(3) 3_445
N17 C21 1.320(4) .
N17 Cu6 1.901(3) 3_445
N18 C21 1.357(4) .
N18 C28 1.360(4) .
N21 C77 1.323(4) .
N21 N22 1.378(4) .
N21 Cu8 1.861(3) 8_556
N22 C84 1.324(4) .
N22 Cu1 1.963(3) 7_656
N23 C77 1.355(5) .
N23 C84 1.356(5) .
N26 C42 1.351(5) .
N26 C35 1.365(5) .
N27 C35 1.322(4) .
N27 N28 1.380(4) .
N28 C42 1.324(4) .
N15 C67 1.379(5) .
N15 H15A 0.8600 .
N15 H15B 0.8600 .
N30 C37 1.387(6) .
N30 H30B 0.8600 .
N30 H30C 0.8600 .
N5 C50 1.385(6) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
N1 C48 1.396(6) .
N1 H1B 0.8600 .
N1 H1C 0.8600 .
N25 C80 1.410(6) .
N25 H25A 0.8600 .
N25 H25B 0.8600 .
N10 C2 1.403(6) .
N10 H10A 0.8600 .
N10 H10B 0.8600 .
N14 C57 1.392(6) .
N14 H14A 0.8600 .
N14 H14B 0.8600 .
N6 C13 1.388(6) .
N6 H6B 0.8600 .
N6 H6C 0.8600 .
N29 C29 1.399(6) .
N29 H29A 0.8600 .
N29 H29B 0.8600 .
N20 C15 1.386(6) .
N20 H20B 0.8600 .
N20 H20C 0.8600 .
N19 C22 1.382(7) .
N19 H19B 0.8600 .
N19 H19C 0.8600 .
N24 C72 1.416(8) .
N24 H24B 0.8600 .
N24 H24C 0.8600 .
C7 C5 1.464(5) .
C6 C1 1.385(6) .
C6 C5 1.389(6) .
C6 H6A 0.9300 .
C2 C3 1.377(7) .
C2 C1 1.393(7) .
C3 C4 1.388(6) .
C3 H3A 0.9300 .
C5 C4 1.391(5) .
C4 H4A 0.9300 .
C1 H1A 0.9300 .
C14 C10 1.466(5) .
C10 C9 1.395(6) .
C10 C11 1.396(6) .
C11 C12 1.403(7) .
C11 H11A 0.9300 .
C12 C13 1.378(8) .
C12 H12A 0.9300 .
C9 C8 1.393(6) .
C9 H9A 0.9300 .
C13 C8 1.378(8) .
C8 H8A 0.9300 .
C21 C18 1.461(5) .
C18 C17 1.384(6) .
C18 C19 1.389(6) .
C19 C20 1.386(6) .
C19 H19A 0.9300 .
C20 C15 1.383(8) .
C20 H20A 0.9300 .
C17 C16 1.371(6) .
C17 H17A 0.9300 .
C15 C16 1.377(8) .
C16 H16A 0.9300 .
C28 C25 1.460(5) .
C26 C27 1.364(6) .
C26 C25 1.400(6) .
C26 H26A 0.9300 .
C27 C22 1.369(8) .
C27 H27A 0.9300 .
C25 C24 1.382(6) .
C24 C23 1.369(7) .
C24 H24A 0.9300 .
C23 C22 1.398(8) .
C23 H23A 0.9300 .
C32 C33 1.372(6) .
C32 C31 1.379(6) .
C32 C35 1.481(5) .
C31 C30 1.386(7) .
C31 H31A 0.9300 .
C33 C34 1.389(6) .
C33 H33A 0.9300 .
C30 C29 1.367(8) .
C30 H30A 0.9300 .
C34 C29 1.390(8) .
C34 H34A 0.9300 .
C40 C39 1.387(5) .
C40 C41 1.398(5) .
C40 C42 1.466(5) .
C39 C38 1.363(6) .
C39 H39A 0.9300 .
C38 C37 1.388(7) .
C38 H38A 0.9300 .
C41 C36 1.367(5) .
C41 H41A 0.9300 .
C37 C36 1.387(6) .
C36 H36A 0.9300 .
C49 C45 1.464(5) .
C45 C44 1.386(6) .
C45 C46 1.392(5) .
C46 C47 1.384(6) .
C46 H46A 0.9300 .
C48 C47 1.380(7) .
C48 C43 1.389(7) .
C44 C43 1.375(6) .
C44 H44A 0.9300 .
C47 H47A 0.9300 .
C43 H43A 0.9300 .
C52 C53 1.374(6) .
C52 C51 1.390(6) .
C52 H52A 0.9300 .
C55 C54 1.374(6) .
C55 C50 1.375(7) .
C55 H55A 0.9300 .
C53 C54 1.400(5) .
C53 C56 1.463(5) .
C54 H54A 0.9300 .
C50 C51 1.397(7) .
C51 H51A 0.9300 .
C60 C61 1.395(5) .
C60 C59 1.394(5) .
C60 C63 1.462(5) .
C59 C58 1.380(6) .
C59 H59A 0.9300 .
C61 C62 1.383(6) .
C61 H61A 0.9300 .
C62 C57 1.383(7) .
C62 H62A 0.9300 .
C58 C57 1.386(7) .
C58 H58A 0.9300 .
C70 C64 1.470(5) .
C69 C68 1.379(6) .
C69 C64 1.387(5) .
C69 H69A 0.9300 .
C68 C67 1.383(7) .
C68 H68A 0.9300 .
C67 C66 1.381(7) .
C66 C65 1.383(6) .
C66 H66A 0.9300 .
C65 C64 1.396(5) .
C65 H65A 0.9300 .
C77 C75 1.463(5) .
C75 C74 1.365(6) .
C75 C76 1.380(6) .
C74 C73 1.381(7) .
C74 H74A 0.9300 .
C76 C71 1.385(8) .
C76 H76A 0.9300 .
C73 C72 1.348(9) .
C73 H73A 0.9300 .
C72 C71 1.402(10) .
C71 H71A 0.9300 .
C83 C82 1.385(6) .
C83 C78 1.385(6) .
C83 C84 1.470(5) .
C82 C81 1.370(6) .
C82 H82A 0.9300 .
C81 C80 1.384(8) .
C81 H81A 0.9300 .
C79 C80 1.385(8) .
C79 C78 1.383(6) .
C79 H79A 0.9300 .
C78 H78A 0.9300 .
