#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500785.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_4500785
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 Cl5 Cu17 N60 O5'
_chemical_formula_sum            'C168 H154 Cl5 Cu17 N60 O5'
_chemical_formula_weight         4350.94
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56209
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4645
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    conster
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         15553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+93.4501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                13718
_reflns_number_total             15553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200300x_si_001.cif
_cod_data_source_block           1c
_cod_original_cell_volume        17976(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500785
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 0.53862(2) 0.128255(10) 0.33194(2) 0.03140(11) Uani 1 1 d .
Cu2 Cu 0.5000 0.191945(16) 0.2500 0.03364(15) Uani 1 2 d S
Cu4 Cu 0.55307(2) -0.025427(10) 0.36771(2) 0.03355(11) Uani 1 1 d .
Cu3 Cu 1.09299(2) 0.254920(11) 0.496675(19) 0.03226(11) Uani 1 1 d .
Cu5 Cu 0.79501(2) 0.218248(11) 0.38115(2) 0.03534(12) Uani 1 1 d .
Cu9 Cu 1.00632(2) 0.328931(11) 0.43230(2) 0.03423(12) Uani 1 1 d .
Cu7 Cu 1.18311(2) 0.293943(12) 0.61228(2) 0.03736(12) Uani 1 1 d .
Cu6 Cu 1.15240(2) 0.331114(11) 0.41289(2) 0.03635(12) Uani 1 1 d .
Cu8 Cu 0.60894(2) 0.094610(11) 0.24641(2) 0.03364(11) Uani 1 1 d .
Cl1 Cl 1.12511(5) 0.31878(2) 0.50801(4) 0.0351(2) Uani 1 1 d .
Cl3 Cl 0.94289(17) 0.02475(7) 0.39976(14) 0.1584(11) Uani 1 1 d .
Cl2 Cl 0.5207(4) 0.3811(2) 0.3368(3) 0.217(4) Uani 0.50 1 d P
O1W O 0.9078(4) 0.0031(2) 0.5122(3) 0.166(3) Uani 1 1 d .
O2W O 0.8097(5) -0.0293(2) 0.5662(6) 0.238(5) Uani 1 1 d .
O3W O 0.8574(11) -0.0134(7) 0.1617(12) 0.307(16) Uani 0.50 1 d P
N2 N 0.55001(15) 0.07761(7) 0.32769(13) 0.0299(6) Uani 1 1 d .
N3 N 0.55345(16) 0.01954(7) 0.33807(13) 0.0295(6) Uani 1 1 d .
N4 N 0.59168(15) 0.06401(7) 0.29842(13) 0.0300(6) Uani 1 1 d .
N7 N 1.22108(15) 0.29561(7) 0.41617(13) 0.0295(6) Uani 1 1 d .
N8 N 1.27620(15) 0.24570(8) 0.41116(13) 0.0305(6) Uani 1 1 d .
N9 N 1.31752(15) 0.26414(7) 0.45830(13) 0.0300(6) Uani 1 1 d .
N11 N 0.99476(15) 0.25470(7) 0.45230(13) 0.0302(6) Uani 1 1 d .
N12 N 0.95916(15) 0.28523(7) 0.42799(13) 0.0310(6) Uani 1 1 d .
N13 N 0.88139(15) 0.24166(7) 0.41097(13) 0.0322(7) Uani 1 1 d .
N16 N 0.53335(15) -0.12634(7) 0.41133(13) 0.0315(7) Uani 1 1 d .
N17 N 0.59498(16) -0.12770(7) 0.39766(14) 0.0332(7) Uani 1 1 d .
N18 N 0.56059(16) -0.07210(7) 0.39329(14) 0.0342(7) Uani 1 1 d .
N21 N 1.11429(15) 0.36935(7) 0.69759(13) 0.0302(6) Uani 1 1 d .
N22 N 1.05261(15) 0.35180(7) 0.66905(13) 0.0306(6) Uani 1 1 d .
N23 N 1.14117(16) 0.32542(7) 0.65066(13) 0.0318(6) Uani 1 1 d .
N26 N 0.70605(15) 0.19759(8) 0.35092(13) 0.0333(7) Uani 1 1 d .
N27 N 0.61407(15) 0.16187(7) 0.33571(13) 0.0316(7) Uani 1 1 d .
N28 N 0.59328(15) 0.19056(7) 0.29996(13) 0.0309(6) Uani 1 1 d .
N15 N 0.6758(2) 0.37594(11) 0.3051(2) 0.0792(15) Uani 1 1 d .
H15A H 0.6821 0.3924 0.2838 0.095 Uiso 1 1 calc R
H15B H 0.6371 0.3750 0.3128 0.095 Uiso 1 1 calc R
N30 N 0.6315(3) 0.33296(12) 0.1767(2) 0.0763(14) Uani 1 1 d .
H30B H 0.5962 0.3471 0.1709 0.092 Uiso 1 1 calc R
H30C H 0.6627 0.3368 0.1606 0.092 Uiso 1 1 calc R
N5 N 0.3249(3) 0.08509(15) 0.4536(2) 0.0853(16) Uani 1 1 d .
H5A H 0.3333 0.1021 0.4775 0.102 Uiso 1 1 calc R
H5B H 0.2856 0.0737 0.4451 0.102 Uiso 1 1 calc R
N1 N 0.7413(3) -0.05162(14) 0.1921(3) 0.0957(18) Uani 1 1 d .
H1B H 0.7240 -0.0712 0.1763 0.115 Uiso 1 1 calc R
H1C H 0.7807 -0.0440 0.1899 0.115 Uiso 1 1 calc R
N25 N 0.8544(3) 0.22754(16) 0.5382(2) 0.0950(19) Uani 1 1 d .
H25A H 0.8154 0.2345 0.5136 0.114 Uiso 1 1 calc R
H25B H 0.8593 0.2059 0.5488 0.114 Uiso 1 1 calc R
N10 N 1.4237(3) 0.40627(12) 0.6015(2) 0.0737(13) Uani 1 1 d .
H10A H 1.4175 0.4275 0.5886 0.088 Uiso 1 1 calc R
H10B H 1.4535 0.4021 0.6345 0.088 Uiso 1 1 calc R
N14 N 1.0091(3) 0.08717(10) 0.5096(2) 0.0788(15) Uani 1 1 d .
H14A H 1.0412 0.0825 0.5413 0.095 Uiso 1 1 calc R
H14B H 0.9872 0.0703 0.4878 0.095 Uiso 1 1 calc R
N6 N 1.0219(3) 0.22604(18) 0.17431(19) 0.0937(18) Uani 1 1 d .
H6B H 1.0167 0.2043 0.1640 0.112 Uiso 1 1 calc R
H6C H 0.9972 0.2421 0.1523 0.112 Uiso 1 1 calc R
N29 N 0.8521(3) 0.07704(15) 0.5386(2) 0.0915(17) Uani 1 1 d .
H29A H 0.8725 0.0853 0.5720 0.110 Uiso 1 1 calc R
H29B H 0.8570 0.0552 0.5317 0.110 Uiso 1 1 calc R
N20 N 0.8665(3) -0.05718(17) 0.3555(3) 0.111(2) Uani 1 1 d .
H20B H 0.8838 -0.0702 0.3353 0.133 Uiso 1 1 calc R
H20C H 0.8895 -0.0390 0.3725 0.133 Uiso 1 1 calc R
N19 N 0.2953(4) -0.03520(18) 0.4772(4) 0.146(3) Uani 1 1 d .
H19B H 0.2972 -0.0133 0.4865 0.175 Uiso 1 1 calc R
H19C H 0.2600 -0.0479 0.4777 0.175 Uiso 1 1 calc R
N24 N 1.4320(3) 0.4187(2) 0.7823(4) 0.160(4) Uani 1 1 d .
H24B H 1.4459 0.4245 0.8175 0.192 Uiso 1 1 calc R
H24C H 1.4579 0.4236 0.7619 0.192 Uiso 1 1 calc R
C7 C 1.28339(18) 0.29400(9) 0.45954(15) 0.0292(7) Uani 1 1 d .
C6 C 1.3575(2) 0.31650(11) 0.55459(17) 0.0429(9) Uani 1 1 d .
H6A H 1.3636 0.2936 0.5687 0.052 Uiso 1 1 calc R
C2 C 1.3854(3) 0.37851(12) 0.5685(2) 0.0521(11) Uani 1 1 d .
C3 C 1.3372(3) 0.38496(11) 0.5151(2) 0.0563(12) Uani 1 1 d .
H3A H 1.3280 0.4080 0.5022 0.068 Uiso 1 1 calc R
C5 C 1.31318(19) 0.32261(9) 0.49957(16) 0.0333(8) Uani 1 1 d .
C4 C 1.3029(2) 0.35736(10) 0.48099(19) 0.0449(10) Uani 1 1 d .
H4A H 1.2722 0.3621 0.4448 0.054 Uiso 1 1 calc R
C1 C 1.3928(3) 0.34406(12) 0.58876(19) 0.0542(11) Uani 1 1 d .
H1A H 1.4218 0.3395 0.6256 0.065 Uiso 1 1 calc R
C14 C 1.21907(18) 0.26534(9) 0.38686(15) 0.0301(7) Uani 1 1 d .
C10 C 1.16488(19) 0.25505(10) 0.33357(17) 0.0367(8) Uani 1 1 d .
C11 C 1.1247(2) 0.28018(13) 0.29598(19) 0.0520(11) Uani 1 1 d .
H11A H 1.1293 0.3038 0.3062 0.062 Uiso 1 1 calc R
C12 C 1.0777(3) 0.27036(16) 0.2435(2) 0.0643(14) Uani 1 1 d .
H12A H 1.0509 0.2875 0.2192 0.077 Uiso 1 1 calc R
C9 C 1.1571(2) 0.21995(12) 0.31608(19) 0.0493(10) Uani 1 1 d .
H9A H 1.1835 0.2027 0.3403 0.059 Uiso 1 1 calc R
C13 C 1.0703(2) 0.23523(16) 0.2269(2) 0.0591(13) Uani 1 1 d .
C8 C 1.1107(3) 0.21012(15) 0.2632(2) 0.0610(13) Uani 1 1 d .
H8A H 1.1069 0.1866 0.2524 0.073 Uiso 1 1 calc R
C21 C 0.61014(19) -0.09500(9) 0.38766(16) 0.0329(8) Uani 1 1 d .
C18 C 0.6742(2) -0.08455(10) 0.37584(18) 0.0381(9) Uani 1 1 d .
C19 C 0.7015(2) -0.10401(12) 0.3415(2) 0.0507(11) Uani 1 1 d .
H19A H 0.6773 -0.1239 0.3233 0.061 Uiso 1 1 calc R
C20 C 0.7642(3) -0.09445(14) 0.3337(2) 0.0619(13) Uani 1 1 d .
H20A H 0.7815 -0.1077 0.3100 0.074 Uiso 1 1 calc R
C17 C 0.7115(2) -0.05483(11) 0.4021(2) 0.0526(11) Uani 1 1 d .
H17A H 0.6938 -0.0411 0.4251 0.063 Uiso 1 1 calc R
C15 C 0.8012(3) -0.06549(15) 0.3607(3) 0.0677(15) Uani 1 1 d .
C16 C 0.7739(3) -0.04544(14) 0.3948(3) 0.0664(14) Uani 1 1 d .
H16A H 0.7981 -0.0255 0.4127 0.080 Uiso 1 1 calc R
C28 C 0.51485(18) -0.09258(9) 0.40934(16) 0.0310(8) Uani 1 1 d .
C26 C 0.4574(3) -0.04326(11) 0.4426(2) 0.0524(11) Uani 1 1 d .
H26A H 0.4944 -0.0287 0.4417 0.063 Uiso 1 1 calc R
C27 C 0.4052(3) -0.02976(13) 0.4603(3) 0.0704(16) Uani 1 1 d .
H27A H 0.4079 -0.0064 0.4719 0.085 Uiso 1 1 calc R
C25 C 0.4567(2) -0.07854(10) 0.42600(17) 0.0377(9) Uani 1 1 d .
C24 C 0.4023(2) -0.09922(12) 0.4305(2) 0.0516(11) Uani 1 1 d .
H24A H 0.4018 -0.1231 0.4222 0.062 Uiso 1 1 calc R
C23 C 0.3488(3) -0.08553(16) 0.4468(3) 0.0740(16) Uani 1 1 d .
H23A H 0.3120 -0.1000 0.4484 0.089 Uiso 1 1 calc R
C22 C 0.3491(3) -0.04991(16) 0.4612(3) 0.0797(18) Uani 1 1 d .
C32 C 0.72505(19) 0.14308(10) 0.41061(17) 0.0361(8) Uani 1 1 d .
C31 C 0.7611(2) 0.15567(12) 0.46396(19) 0.0510(11) Uani 1 1 d .
H31A H 0.7571 0.1793 0.4720 0.061 Uiso 1 1 calc R
C33 C 0.7314(2) 0.10781(11) 0.4008(2) 0.0509(11) Uani 1 1 d .
H33A H 0.7063 0.0984 0.3655 0.061 Uiso 1 1 calc R
C35 C 0.68159(18) 0.16685(9) 0.36568(16) 0.0318(8) Uani 1 1 d .
C30 C 0.8032(3) 0.13373(14) 0.5060(2) 0.0634(13) Uani 1 1 d .
H30A H 0.8263 0.1428 0.5418 0.076 Uiso 1 1 calc R
C34 C 0.7747(3) 0.08588(13) 0.4425(2) 0.0622(13) Uani 1 1 d .
H34A H 0.7791 0.0622 0.4347 0.075 Uiso 1 1 calc R
C29 C 0.8111(3) 0.09915(14) 0.4954(2) 0.0596(13) Uani 1 1 d .
C40 C 0.64846(18) 0.24409(9) 0.27879(16) 0.0325(8) Uani 1 1 d .
C39 C 0.6994(2) 0.25112(11) 0.25408(18) 0.0425(9) Uani 1 1 d .
H39A H 0.7372 0.2357 0.2595 0.051 Uiso 1 1 calc R
C38 C 0.6945(2) 0.28083(12) 0.2216(2) 0.0505(11) Uani 1 1 d .
H38A H 0.7296 0.2854 0.2058 0.061 Uiso 1 1 calc R
C41 C 0.59334(19) 0.26818(10) 0.27072(17) 0.0349(8) Uani 1 1 d .
H41A H 0.5592 0.2642 0.2878 0.042 Uiso 1 1 calc R
C42 C 0.64942(18) 0.21131(9) 0.30986(15) 0.0304(7) Uani 1 1 d .
C37 C 0.6382(2) 0.30410(11) 0.21192(18) 0.0468(10) Uani 1 1 d .
C36 C 0.5887(2) 0.29756(10) 0.23808(18) 0.0431(9) Uani 1 1 d .
H36A H 0.5517 0.3134 0.2335 0.052 Uiso 1 1 calc R
C49 C 0.59305(18) 0.02926(8) 0.30547(15) 0.0289(7) Uani 1 1 d .
C45 C 0.6337(2) 0.00665(9) 0.28027(16) 0.0335(8) Uani 1 1 d .
C46 C 0.6071(2) -0.02538(10) 0.25441(17) 0.0411(9) Uani 1 1 d .
H46A H 0.5647 -0.0341 0.2569 0.049 Uiso 1 1 calc R
C48 C 0.7054(3) -0.03225(13) 0.2215(2) 0.0595(13) Uani 1 1 d .
C44 C 0.6979(2) 0.01806(11) 0.2773(2) 0.0469(10) Uani 1 1 d .
H44A H 0.7171 0.0391 0.2948 0.056 Uiso 1 1 calc R
C47 C 0.6426(3) -0.04428(11) 0.2253(2) 0.0539(12) Uani 1 1 d .
H47A H 0.6237 -0.0654 0.2080 0.065 Uiso 1 1 calc R
C43 C 0.7338(3) -0.00100(13) 0.2490(2) 0.0591(13) Uani 1 1 d .
H43A H 0.7773 0.0070 0.2482 0.071 Uiso 1 1 calc R
C52 C 0.4143(2) 0.03803(11) 0.36791(19) 0.0443(10) Uani 1 1 d .
H52A H 0.4060 0.0191 0.3431 0.053 Uiso 1 1 calc R
C55 C 0.4382(3) 0.09386(11) 0.44196(18) 0.0486(11) Uani 1 1 d .
H55A H 0.4468 0.1128 0.4668 0.058 Uiso 1 1 calc R
C53 C 0.4778(2) 0.05616(9) 0.38126(15) 0.0310(7) Uani 1 1 d .
C56 C 0.52730(18) 0.05054(8) 0.35052(15) 0.0286(7) Uani 1 1 d .
C54 C 0.4886(2) 0.08430(10) 0.41932(16) 0.0398(9) Uani 1 1 d .
H54A H 0.5310 0.0967 0.4293 0.048 Uiso 1 1 calc R
C50 C 0.3746(3) 0.07598(13) 0.4289(2) 0.0542(12) Uani 1 1 d .
C51 C 0.3633(3) 0.04763(13) 0.3907(2) 0.0570(12) Uani 1 1 d .
H51A H 0.3208 0.0353 0.3808 0.068 Uiso 1 1 calc R
C60 C 0.96186(18) 0.19243(9) 0.45944(16) 0.0330(8) Uani 1 1 d .
C59 C 1.0126(2) 0.18378(10) 0.51122(17) 0.0391(9) Uani 1 1 d .
H59A H 1.0371 0.2017 0.5349 0.047 Uiso 1 1 calc R
C61 C 0.9266(2) 0.16477(10) 0.4253(2) 0.0450(10) Uani 1 1 d .
H61A H 0.8922 0.1696 0.3907 0.054 Uiso 1 1 calc R
C62 C 0.9420(2) 0.13004(11) 0.4422(2) 0.0528(11) Uani 1 1 d .
H62A H 0.9181 0.1119 0.4185 0.063 Uiso 1 1 calc R
C63 C 0.94686(18) 0.22917(9) 0.44176(15) 0.0298(7) Uani 1 1 d .
C58 C 1.0270(2) 0.14928(11) 0.52809(19) 0.0472(10) Uani 1 1 d .
H58A H 1.0604 0.1443 0.5631 0.057 Uiso 1 1 calc R
C57 C 0.9924(2) 0.12193(11) 0.4936(2) 0.0505(11) Uani 1 1 d .
C70 C 0.89187(18) 0.27651(9) 0.40388(15) 0.0309(8) Uani 1 1 d .
C69 C 0.7706(2) 0.30016(10) 0.38546(18) 0.0409(9) Uani 1 1 d .
H69A H 0.7630 0.2826 0.4086 0.049 Uiso 1 1 calc R
C68 C 0.7182(2) 0.32446(11) 0.3620(2) 0.0470(10) Uani 1 1 d .
H68A H 0.6758 0.3232 0.3695 0.056 Uiso 1 1 calc R
C67 C 0.7280(2) 0.35088(11) 0.3271(2) 0.0504(11) Uani 1 1 d .
C66 C 0.7907(2) 0.35170(12) 0.3155(2) 0.0525(11) Uani 1 1 d .
H66A H 0.7975 0.3689 0.2913 0.063 Uiso 1 1 calc R
C65 C 0.8437(2) 0.32731(10) 0.33916(18) 0.0425(9) Uani 1 1 d .
H65A H 0.8855 0.3283 0.3308 0.051 Uiso 1 1 calc R
C64 C 0.83480(19) 0.30139(9) 0.37535(16) 0.0345(8) Uani 1 1 d .
C77 C 1.16621(19) 0.35291(9) 0.68635(15) 0.0309(8) Uani 1 1 d .
C75 C 1.23921(19) 0.36591(10) 0.71054(16) 0.0351(8) Uani 1 1 d .
C74 C 1.2633(2) 0.37566(14) 0.7664(2) 0.0590(12) Uani 1 1 d .
H74A H 1.2363 0.3702 0.7892 0.071 Uiso 1 1 calc R
C76 C 1.2804(3) 0.37266(15) 0.6775(2) 0.0643(13) Uani 1 1 d .
H76A H 1.2655 0.3658 0.6397 0.077 Uiso 1 1 calc R
C73 C 1.3266(3) 0.39342(17) 0.7895(3) 0.0773(17) Uani 1 1 d .
H73A H 1.3413 0.4001 0.8273 0.093 Uiso 1 1 calc R
C72 C 1.3669(3) 0.4012(2) 0.7582(3) 0.087(2) Uani 1 1 d .
C71 C 1.3449(3) 0.3899(2) 0.7013(3) 0.100(2) Uani 1 1 d .
H71A H 1.3737 0.3940 0.6795 0.120 Uiso 1 1 calc R
C83 C 1.01769(19) 0.29992(9) 0.60934(16) 0.0328(8) Uani 1 1 d .
C82 C 1.0259(2) 0.26467(10) 0.62465(18) 0.0459(10) Uani 1 1 d .
H82A H 1.0681 0.2571 0.6511 0.055 Uiso 1 1 calc R
C81 C 0.9726(3) 0.24075(12) 0.6013(2) 0.0586(13) Uani 1 1 d .
H81A H 0.9786 0.2173 0.6125 0.070 Uiso 1 1 calc R
C79 C 0.9023(2) 0.28626(14) 0.5444(2) 0.0566(12) Uani 1 1 d .
H79A H 0.8608 0.2936 0.5168 0.068 Uiso 1 1 calc R
C80 C 0.9099(3) 0.25158(14) 0.5611(2) 0.0596(13) Uani 1 1 d .
C84 C 1.07051(19) 0.32581(9) 0.64166(15) 0.0301(7) Uani 1 1 d .
C78 C 0.9559(2) 0.31056(11) 0.56852(18) 0.0448(10) Uani 1 1 d .
H78A H 0.9500 0.3340 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 123.06(12) . .
N2 Cu1 N22 120.32(12) . 7_656
N27 Cu1 N22 116.60(12) . 7_656
N28 Cu2 N28 176.79(17) . 2_655
N3 Cu4 N18 173.13(13) . .
N11 Cu3 N9 157.26(12) . 7_756
N11 Cu3 Cl1 104.28(8) . .
N9 Cu3 Cl1 98.31(9) 7_756 .
N26 Cu5 N13 176.45(13) . .
N12 Cu9 N16 160.94(13) . 3
N12 Cu9 Cl1 103.64(9) . .
N16 Cu9 Cl1 93.47(9) 3 .
N8 Cu7 N23 165.05(14) 7_756 .
N8 Cu7 Cl1 93.93(10) 7_756 .
N23 Cu7 Cl1 98.85(10) . .
N17 Cu6 N7 165.48(13) 3 .
N17 Cu6 Cl1 91.97(10) 3 .
N7 Cu6 Cl1 101.33(9) . .
N21 Cu8 N4 169.39(13) 8_455 .
Cu3 Cl1 Cu9 85.42(3) . .
Cu3 Cl1 Cu7 77.28(3) . .
Cu9 Cl1 Cu7 141.90(4) . .
Cu3 Cl1 Cu6 100.96(4) . .
Cu9 Cl1 Cu6 73.84(3) . .
Cu7 Cl1 Cu6 142.44(4) . .
C56 N2 N4 107.1(3) . .
C56 N2 Cu1 132.8(2) . .
N4 N2 Cu1 120.1(2) . .
C49 N3 C56 104.3(3) . .
C49 N3 Cu4 124.5(2) . .
C56 N3 Cu4 130.2(2) . .
C49 N4 N2 106.8(3) . .
C49 N4 Cu8 135.3(3) . .
N2 N4 Cu8 115.1(2) . .
C7 N7 C14 104.5(3) . .
C7 N7 Cu6 121.6(2) . .
C14 N7 Cu6 133.1(2) . .
C14 N8 N9 106.6(3) . .
C14 N8 Cu7 134.0(2) . 7_756
N9 N8 Cu7 118.0(2) . 7_756
C7 N9 N8 106.6(3) . .
C7 N9 Cu3 134.1(2) . 7_756
N8 N9 Cu3 119.2(2) . 7_756
C63 N11 N12 106.9(3) . .
C63 N11 Cu3 130.9(2) . .
N12 N11 Cu3 122.0(2) . .
C70 N12 N11 106.7(3) . .
C70 N12 Cu9 131.2(2) . .
N11 N12 Cu9 122.1(2) . .
C70 N13 C63 104.5(3) . .
C70 N13 Cu5 125.0(2) . .
C63 N13 Cu5 130.4(2) . .
C28 N16 N17 106.6(3) . .
C28 N16 Cu9 140.1(3) . 3_445
N17 N16 Cu9 113.1(2) . 3_445
C21 N17 N16 106.9(3) . .
C21 N17 Cu6 130.4(3) . 3_445
N16 N17 Cu6 120.6(2) . 3_445
C28 N18 C21 104.5(3) . .
C28 N18 Cu4 131.0(2) . .
C21 N18 Cu4 123.2(2) . .
C77 N21 N22 107.1(3) . .
C77 N21 Cu8 135.1(3) . 8_556
N22 N21 Cu8 117.4(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
C84 N23 C77 103.8(3) . .
C84 N23 Cu7 122.4(2) . .
C77 N23 Cu7 133.7(3) . .
C42 N26 C35 104.5(3) . .
C42 N26 Cu5 126.3(2) . .
C35 N26 Cu5 129.1(2) . .
C35 N27 N28 106.6(3) . .
C35 N27 Cu1 138.3(3) . .
N28 N27 Cu1 114.9(2) . .
C42 N28 N27 107.0(3) . .
C42 N28 Cu2 134.7(2) . .
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 111.2(3) . .
N9 C7 C5 123.6(3) . .
N7 C7 C5 125.0(3) . .
C1 C6 C5 120.9(4) . .
C1 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
C3 C2 C1 118.3(4) . .
C3 C2 N10 120.4(4) . .
C1 C2 N10 121.3(5) . .
C4 C3 C2 120.5(4) . .
C4 C3 H3A 119.8 . .
C2 C3 H3A 119.8 . .
C6 C5 C4 117.7(4) . .
C6 C5 C7 122.5(3) . .
C4 C5 C7 119.5(3) . .
C3 C4 C5 121.5(4) . .
C3 C4 H4A 119.2 . .
C5 C4 H4A 119.2 . .
C6 C1 C2 120.8(4) . .
C6 C1 H1A 119.6 . .
C2 C1 H1A 119.6 . .
N8 C14 N7 111.1(3) . .
N8 C14 C10 122.1(3) . .
N7 C14 C10 126.8(3) . .
C11 C10 C9 117.5(4) . .
C11 C10 C14 121.4(4) . .
C9 C10 C14 120.8(4) . .
C12 C11 C10 120.9(5) . .
C12 C11 H11A 119.5 . .
C10 C11 H11A 119.5 . .
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 . .
C8 C13 C12 119.0(4) . .
C8 C13 N6 121.5(6) . .
C12 C13 N6 119.5(6) . .
C13 C8 C9 120.2(5) . .
C13 C8 H8A 119.9 . .
C9 C8 H8A 119.9 . .
N17 C21 N18 111.0(3) . .
N17 C21 C18 124.4(3) . .
N18 C21 C18 124.5(3) . .
C19 C18 C17 118.0(4) . .
C19 C18 C21 122.5(4) . .
C17 C18 C21 119.5(4) . .
C18 C19 C20 121.0(5) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C15 C20 C19 120.5(5) . .
C15 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C16 C17 C18 121.2(5) . .
C16 C17 H17A 119.4 . .
C18 C17 H17A 119.4 . .
C20 C15 C16 119.1(4) . .
C20 C15 N20 120.3(6) . .
C16 C15 N20 120.5(6) . .
C17 C16 C15 120.3(5) . .
C17 C16 H16A 119.9 . .
C15 C16 H16A 119.9 . .
N16 C28 N18 110.8(3) . .
N16 C28 C25 125.4(3) . .
N18 C28 C25 123.7(3) . .
C27 C26 C25 121.6(4) . .
C27 C26 H26A 119.2 . .
C25 C26 H26A 119.2 . .
C26 C27 C22 121.2(5) . .
C26 C27 H27A 119.4 . .
C22 C27 H27A 119.4 . .
C24 C25 C26 116.7(4) . .
C24 C25 C28 122.8(4) . .
C26 C25 C28 120.3(4) . .
C23 C24 C25 121.8(4) . .
C23 C24 H24A 119.1 . .
C25 C24 H24A 119.1 . .
C24 C23 C22 120.5(5) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C27 C22 N19 120.1(6) . .
C27 C22 C23 118.0(5) . .
N19 C22 C23 121.8(6) . .
C33 C32 C31 117.5(4) . .
C33 C32 C35 121.5(4) . .
C31 C32 C35 120.9(3) . .
C32 C31 C30 121.3(4) . .
C32 C31 H31A 119.3 . .
C30 C31 H31A 119.3 . .
C32 C33 C34 121.2(4) . .
C32 C33 H33A 119.4 . .
C34 C33 H33A 119.4 . .
N27 C35 N26 111.0(3) . .
N27 C35 C32 125.2(3) . .
N26 C35 C32 123.7(3) . .
C29 C30 C31 120.8(5) . .
C29 C30 H30A 119.6 . .
C31 C30 H30A 119.6 . .
C29 C34 C33 120.2(4) . .
C29 C34 H34A 119.9 . .
C33 C34 H34A 119.9 . .
C30 C29 C34 118.8(4) . .
C30 C29 N29 120.3(5) . .
C34 C29 N29 120.8(5) . .
C39 C40 C41 118.3(3) . .
C39 C40 C42 121.4(3) . .
C41 C40 C42 120.3(3) . .
C38 C39 C40 120.3(4) . .
C38 C39 H39A 119.8 . .
C40 C39 H39A 119.8 . .
C39 C38 C37 121.3(4) . .
C39 C38 H38A 119.4 . .
C37 C38 H38A 119.4 . .
C36 C41 C40 120.9(4) . .
C36 C41 H41A 119.5 . .
C40 C41 H41A 119.5 . .
N28 C42 N26 110.9(3) . .
N28 C42 C40 122.9(3) . .
N26 C42 C40 126.2(3) . .
C36 C37 N30 120.8(4) . .
C36 C37 C38 118.1(4) . .
N30 C37 C38 121.0(4) . .
C41 C36 C37 121.0(4) . .
C41 C36 H36A 119.5 . .
C37 C36 H36A 119.5 . .
N4 C49 N3 110.9(3) . .
N4 C49 C45 121.0(3) . .
N3 C49 C45 128.1(3) . .
C44 C45 C46 117.8(4) . .
C44 C45 C49 120.0(3) . .
C46 C45 C49 122.0(3) . .
C47 C46 C45 121.0(4) . .
C47 C46 H46A 119.5 . .
C45 C46 H46A 119.5 . .
C47 C48 C43 118.7(4) . .
C47 C48 N1 120.4(5) . .
C43 C48 N1 120.9(5) . .
C43 C44 C45 121.3(4) . .
C43 C44 H44A 119.4 . .
C45 C44 H44A 119.4 . .
C48 C47 C46 120.7(4) . .
C48 C47 H47A 119.7 . .
C46 C47 H47A 119.7 . .
C44 C43 C48 120.6(4) . .
C44 C43 H43A 119.7 . .
C48 C43 H43A 119.7 . .
C51 C52 C53 121.1(4) . .
C51 C52 H52A 119.5 . .
C53 C52 H52A 119.5 . .
C54 C55 C50 121.5(4) . .
C54 C55 H55A 119.3 . .
C50 C55 H55A 119.3 . .
C52 C53 C54 117.7(4) . .
C52 C53 C56 122.0(3) . .
C54 C53 C56 119.6(3) . .
N2 C56 N3 110.9(3) . .
N2 C56 C53 120.3(3) . .
N3 C56 C53 128.8(3) . .
C55 C54 C53 121.3(4) . .
C55 C54 H54A 119.3 . .
C53 C54 H54A 119.3 . .
N5 C50 C55 121.0(5) . .
N5 C50 C51 121.4(5) . .
C55 C50 C51 117.6(4) . .
C52 C51 C50 120.8(4) . .
C52 C51 H51A 119.6 . .
C50 C51 H51A 119.6 . .
C61 C60 C59 117.3(3) . .
C61 C60 C63 121.4(3) . .
C59 C60 C63 121.2(3) . .
C58 C59 C60 121.5(4) . .
C58 C59 H59A 119.2 . .
C60 C59 H59A 119.2 . .
C62 C61 C60 120.9(4) . .
C62 C61 H61A 119.6 . .
C60 C61 H61A 119.6 . .
C57 C62 C61 121.0(4) . .
C57 C62 H62A 119.5 . .
C61 C62 H62A 119.5 . .
N11 C63 N13 110.7(3) . .
N11 C63 C60 125.0(3) . .
N13 C63 C60 124.3(3) . .
C59 C58 C57 120.8(4) . .
C59 C58 H58A 119.6 . .
C57 C58 H58A 119.6 . .
C58 C57 C62 118.4(4) . .
C58 C57 N14 120.8(4) . .
C62 C57 N14 120.8(4) . .
N12 C70 N13 111.2(3) . .
N12 C70 C64 124.8(3) . .
N13 C70 C64 124.0(3) . .
C68 C69 C64 121.3(4) . .
C68 C69 H69A 119.4 . .
C64 C69 H69A 119.4 . .
C69 C68 C67 120.5(4) . .
C69 C68 H68A 119.7 . .
C67 C68 H68A 119.7 . .
C66 C67 N15 121.3(5) . .
C66 C67 C68 118.6(4) . .
N15 C67 C68 120.1(5) . .
C67 C66 C65 121.0(4) . .
C67 C66 H66A 119.5 . .
C65 C66 H66A 119.5 . .
C66 C65 C64 120.6(4) . .
C66 C65 H65A 119.7 . .
C64 C65 H65A 119.7 . .
C65 C64 C69 118.0(3) . .
C65 C64 C70 121.7(3) . .
C69 C64 C70 120.3(3) . .
N21 C77 N23 111.1(3) . .
N21 C77 C75 119.9(3) . .
N23 C77 C75 129.0(3) . .
C74 C75 C76 119.2(4) . .
C74 C75 C77 118.4(4) . .
C76 C75 C77 121.8(4) . .
C75 C74 C73 121.4(5) . .
C75 C74 H74A 119.3 . .
C73 C74 H74A 119.3 . .
C75 C76 C71 119.0(5) . .
C75 C76 H76A 120.5 . .
C71 C76 H76A 120.5 . .
C72 C73 C74 120.8(5) . .
C72 C73 H73A 119.6 . .
C74 C73 H73A 119.6 . .
C73 C72 N24 120.3(6) . .
C73 C72 C71 118.8(5) . .
N24 C72 C71 120.8(6) . .
C76 C71 C72 120.7(6) . .
C76 C71 H71A 119.6 . .
C72 C71 H71A 119.6 . .
C78 C83 C82 118.9(4) . .
C78 C83 C84 121.1(3) . .
C82 C83 C84 119.6(3) . .
C81 C82 C83 121.0(4) . .
C81 C82 H82A 119.5 . .
C83 C82 H82A 119.5 . .
C82 C81 C80 120.1(4) . .
C82 C81 H81A 120.0 . .
C80 C81 H81A 120.0 . .
C80 C79 C78 120.7(5) . .
C80 C79 H79A 119.6 . .
C78 C79 H79A 119.6 . .
C79 C80 C81 119.2(4) . .
C79 C80 N25 120.3(6) . .
C81 C80 N25 120.5(5) . .
N22 C84 N23 111.7(3) . .
N22 C84 C83 121.1(3) . .
N23 C84 C83 127.0(3) . .
C83 C78 C79 120.0(4) . .
C83 C78 H78A 120.0 . .
C79 C78 H78A 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 1.943(3) .
Cu1 N27 1.955(3) .
Cu1 N22 1.969(3) 7_656
Cu2 N28 1.872(3) .
Cu2 N28 1.872(3) 2_655
Cu4 N3 1.863(3) .
Cu4 N18 1.873(3) .
Cu3 N11 1.911(3) .
Cu3 N9 1.914(3) 7_756
Cu3 Cl1 2.4997(11) .
Cu5 N26 1.861(3) .
Cu5 N13 1.865(3) .
Cu9 N12 1.894(3) .
Cu9 N16 1.908(3) 3
Cu9 Cl1 2.5319(11) .
Cu7 N8 1.895(3) 7_756
Cu7 N23 1.896(3) .
Cu7 Cl1 2.6576(13) .
Cu6 N17 1.902(3) 3
Cu6 N7 1.907(3) .
Cu6 Cl1 2.6602(13) .
Cu8 N21 1.863(3) 8_455
Cu8 N4 1.863(3) .
N2 C56 1.328(4) .
N2 N4 1.381(4) .
N3 C49 1.365(4) .
N3 C56 1.365(4) .
N4 C49 1.330(4) .
N7 C7 1.357(4) .
N7 C14 1.358(4) .
N8 C14 1.331(4) .
N8 N9 1.387(4) .
N8 Cu7 1.895(3) 7_756
N9 C7 1.329(4) .
N9 Cu3 1.914(3) 7_756
N11 C63 1.326(4) .
N11 N12 1.391(4) .
N12 C70 1.322(4) .
N13 C70 1.360(4) .
N13 C63 1.366(4) .
N16 C28 1.330(4) .
N16 N17 1.386(4) .
N16 Cu9 1.908(3) 3_445
N17 C21 1.321(4) .
N17 Cu6 1.902(3) 3_445
N18 C28 1.360(5) .
N18 C21 1.361(5) .
N21 C77 1.320(4) .
N21 N22 1.376(4) .
N21 Cu8 1.863(3) 8_556
N22 C84 1.318(4) .
N22 Cu1 1.969(3) 7_656
N23 C84 1.356(5) .
N23 C77 1.358(5) .
N26 C42 1.357(4) .
N26 C35 1.363(5) .
N27 C35 1.324(4) .
N27 N28 1.384(4) .
N28 C42 1.326(4) .
N15 C67 1.385(5) .
N15 H15A 0.8600 .
N15 H15B 0.8600 .
N30 C37 1.386(6) .
N30 H30B 0.8600 .
N30 H30C 0.8600 .
N5 C50 1.379(6) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
N1 C48 1.396(6) .
N1 H1B 0.8600 .
N1 H1C 0.8600 .
N25 C80 1.405(6) .
N25 H25A 0.8600 .
N25 H25B 0.8600 .
N10 C2 1.400(6) .
N10 H10A 0.8600 .
N10 H10B 0.8600 .
N14 C57 1.387(5) .
N14 H14A 0.8600 .
N14 H14B 0.8600 .
N6 C13 1.397(6) .
N6 H6B 0.8600 .
N6 H6C 0.8600 .
N29 C29 1.400(6) .
N29 H29A 0.8600 .
N29 H29B 0.8600 .
N20 C15 1.391(6) .
N20 H20B 0.8600 .
N20 H20C 0.8600 .
N19 C22 1.385(7) .
N19 H19B 0.8600 .
N19 H19C 0.8600 .
N24 C72 1.409(7) .
N24 H24B 0.8600 .
N24 H24C 0.8600 .
C7 C5 1.465(5) .
C6 C1 1.388(6) .
C6 C5 1.390(6) .
C6 H6A 0.9300 .
C2 C3 1.388(7) .
C2 C1 1.392(7) .
C3 C4 1.383(6) .
C3 H3A 0.9300 .
C5 C4 1.391(5) .
C4 H4A 0.9300 .
C1 H1A 0.9300 .
C14 C10 1.467(5) .
C10 C11 1.394(6) .
C10 C9 1.395(6) .
C11 C12 1.391(7) .
C11 H11A 0.9300 .
C12 C13 1.390(8) .
C12 H12A 0.9300 .
C9 C8 1.393(6) .
C9 H9A 0.9300 .
C13 C8 1.380(8) .
C8 H8A 0.9300 .
C21 C18 1.464(5) .
C18 C19 1.377(6) .
C18 C17 1.392(6) .
C19 C20 1.382(6) .
C19 H19A 0.9300 .
C20 C15 1.372(8) .
C20 H20A 0.9300 .
C17 C16 1.368(6) .
C17 H17A 0.9300 .
C15 C16 1.384(8) .
C16 H16A 0.9300 .
C28 C25 1.461(5) .
C26 C27 1.362(6) .
C26 C25 1.402(6) .
C26 H26A 0.9300 .
C27 C22 1.366(8) .
C27 H27A 0.9300 .
C25 C24 1.378(6) .
C24 C23 1.369(7) .
C24 H24A 0.9300 .
C23 C22 1.398(8) .
C23 H23A 0.9300 .
C32 C33 1.375(6) .
C32 C31 1.378(6) .
C32 C35 1.480(5) .
C31 C30 1.388(6) .
C31 H31A 0.9300 .
C33 C34 1.392(6) .
C33 H33A 0.9300 .
C30 C29 1.358(7) .
C30 H30A 0.9300 .
C34 C29 1.381(7) .
C34 H34A 0.9300 .
C40 C39 1.384(6) .
C40 C41 1.395(5) .
C40 C42 1.465(5) .
C39 C38 1.376(6) .
C39 H39A 0.9300 .
C38 C37 1.388(7) .
C38 H38A 0.9300 .
C41 C36 1.368(5) .
C41 H41A 0.9300 .
C37 C36 1.380(6) .
C36 H36A 0.9300 .
C49 C45 1.462(5) .
C45 C44 1.381(6) .
C45 C46 1.397(5) .
C46 C47 1.378(6) .
C46 H46A 0.9300 .
C48 C47 1.371(7) .
C48 C43 1.395(7) .
C44 C43 1.371(6) .
C44 H44A 0.9300 .
C47 H47A 0.9300 .
C43 H43A 0.9300 .
C52 C51 1.374(6) .
C52 C53 1.385(5) .
C52 H52A 0.9300 .
C55 C54 1.359(6) .
C55 C50 1.383(7) .
C55 H55A 0.9300 .
C53 C54 1.401(5) .
C53 C56 1.460(5) .
C54 H54A 0.9300 .
C50 C51 1.408(7) .
C51 H51A 0.9300 .
C60 C61 1.391(5) .
C60 C59 1.396(5) .
C60 C63 1.464(5) .
C59 C58 1.377(5) .
C59 H59A 0.9300 .
C61 C62 1.388(6) .
C61 H61A 0.9300 .
C62 C57 1.384(7) .
C62 H62A 0.9300 .
C58 C57 1.381(6) .
C58 H58A 0.9300 .
C70 C64 1.472(5) .
C69 C68 1.374(6) .
C69 C64 1.390(5) .
C69 H69A 0.9300 .
C68 C67 1.388(7) .
C68 H68A 0.9300 .
C67 C66 1.378(7) .
C66 C65 1.384(6) .
C66 H66A 0.9300 .
C65 C64 1.389(6) .
C65 H65A 0.9300 .
C77 C75 1.469(5) .
C75 C74 1.373(6) .
C75 C76 1.375(6) .
C74 C73 1.382(7) .
C74 H74A 0.9300 .
C76 C71 1.391(8) .
C76 H76A 0.9300 .
C73 C72 1.332(9) .
C73 H73A 0.9300 .
C72 C71 1.413(9) .
C71 H71A 0.9300 .
C83 C78 1.379(6) .
C83 C82 1.387(5) .
C83 C84 1.474(5) .
C82 C81 1.375(6) .
C82 H82A 0.9300 .
C81 C80 1.385(8) .
C81 H81A 0.9300 .
C79 C80 1.374(7) .
C79 C78 1.391(6) .
C79 H79A 0.9300 .
C78 H78A 0.9300 .
