#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500784.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_4500784
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    0.0271
_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            56195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_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         1.054
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_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      1.034
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_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          0.0996
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                13715
_reflns_number_total             15553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200300x_si_001.cif
_cod_data_source_block           1b
_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               4500784
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 0.53865(2) 0.128255(10) 0.33196(2) 0.03154(11) Uani 1 1 d .
Cu2 Cu 0.5000 0.191934(16) 0.2500 0.03379(15) Uani 1 2 d S
Cu4 Cu 0.55307(2) -0.025426(11) 0.36768(2) 0.03370(12) Uani 1 1 d .
Cu3 Cu 1.09300(2) 0.254921(11) 0.49668(2) 0.03232(11) Uani 1 1 d .
Cu5 Cu 0.79502(2) 0.218252(12) 0.38115(2) 0.03550(12) Uani 1 1 d .
Cu9 Cu 1.00634(2) 0.328932(11) 0.43232(2) 0.03437(12) Uani 1 1 d .
Cu7 Cu 1.18310(2) 0.293950(12) 0.61229(2) 0.03747(12) Uani 1 1 d .
Cu6 Cu 1.15240(2) 0.331121(11) 0.41289(2) 0.03645(12) Uani 1 1 d .
Cu8 Cu 0.60893(2) 0.094614(11) 0.24641(2) 0.03371(12) Uani 1 1 d .
Cl1 Cl 1.12511(5) 0.31878(2) 0.50799(4) 0.0351(2) Uani 1 1 d .
Cl3 Cl 0.94271(17) 0.02476(7) 0.39946(14) 0.1563(11) Uani 1 1 d .
Cl2 Cl 0.5213(4) 0.3808(2) 0.3374(4) 0.233(5) Uani 0.50 1 d P
O1W O 0.9074(4) 0.0030(2) 0.5129(4) 0.168(3) Uani 1 1 d .
O2W O 0.8102(5) -0.0295(2) 0.5674(6) 0.224(5) Uani 1 1 d .
O3W O 0.8603(11) -0.0128(8) 0.1670(12) 0.324(17) Uani 0.50 1 d P
N2 N 0.55012(16) 0.07755(7) 0.32777(13) 0.0300(6) Uani 1 1 d .
N3 N 0.55340(16) 0.01956(7) 0.33808(13) 0.0296(6) Uani 1 1 d .
N4 N 0.59146(16) 0.06399(7) 0.29842(13) 0.0302(6) Uani 1 1 d .
N7 N 1.22103(15) 0.29562(7) 0.41614(13) 0.0297(6) Uani 1 1 d .
N8 N 1.27633(15) 0.24573(8) 0.41129(13) 0.0307(7) Uani 1 1 d .
N9 N 1.31763(15) 0.26411(8) 0.45835(13) 0.0302(6) Uani 1 1 d .
N11 N 0.99482(15) 0.25465(7) 0.45217(13) 0.0304(7) Uani 1 1 d .
N12 N 0.95906(15) 0.28523(7) 0.42782(13) 0.0313(7) Uani 1 1 d .
N13 N 0.88142(15) 0.24169(8) 0.41105(14) 0.0324(7) Uani 1 1 d .
N16 N 0.53355(15) -0.12633(7) 0.41139(14) 0.0319(7) Uani 1 1 d .
N17 N 0.59514(16) -0.12764(7) 0.39774(14) 0.0331(7) Uani 1 1 d .
N18 N 0.56071(16) -0.07214(8) 0.39313(14) 0.0345(7) Uani 1 1 d .
N21 N 1.11432(15) 0.36934(8) 0.69775(13) 0.0307(7) Uani 1 1 d .
N22 N 1.05247(16) 0.35176(7) 0.66909(13) 0.0314(7) Uani 1 1 d .
N23 N 1.14114(16) 0.32541(8) 0.65064(13) 0.0322(7) Uani 1 1 d .
N26 N 0.70591(15) 0.19760(8) 0.35084(14) 0.0333(7) Uani 1 1 d .
N27 N 0.61398(15) 0.16198(7) 0.33571(13) 0.0317(7) Uani 1 1 d .
N28 N 0.59319(15) 0.19055(7) 0.29998(13) 0.0310(7) Uani 1 1 d .
N15 N 0.6756(2) 0.37580(11) 0.3051(2) 0.0780(15) Uani 1 1 d .
H15A H 0.6817 0.3923 0.2836 0.094 Uiso 1 1 calc R
H15B H 0.6369 0.3748 0.3129 0.094 Uiso 1 1 calc R
N30 N 0.6317(3) 0.33283(12) 0.1766(2) 0.0753(14) Uani 1 1 d .
H30B H 0.5963 0.3469 0.1705 0.090 Uiso 1 1 calc R
H30C H 0.6629 0.3366 0.1606 0.090 Uiso 1 1 calc R
N5 N 0.3248(3) 0.08512(15) 0.4538(2) 0.0852(16) Uani 1 1 d .
H5A H 0.3333 0.1021 0.4778 0.102 Uiso 1 1 calc R
H5B H 0.2855 0.0738 0.4453 0.102 Uiso 1 1 calc R
N1 N 0.7415(3) -0.05139(14) 0.1917(3) 0.0945(18) Uani 1 1 d .
H1B H 0.7240 -0.0709 0.1756 0.113 Uiso 1 1 calc R
H1C H 0.7810 -0.0438 0.1896 0.113 Uiso 1 1 calc R
N25 N 0.8545(3) 0.22751(16) 0.5385(2) 0.0966(19) Uani 1 1 d .
H25A H 0.8155 0.2343 0.5137 0.116 Uiso 1 1 calc R
H25B H 0.8597 0.2059 0.5493 0.116 Uiso 1 1 calc R
N10 N 1.4234(3) 0.40631(12) 0.6011(2) 0.0737(13) Uani 1 1 d .
H10A H 1.4171 0.4275 0.5881 0.088 Uiso 1 1 calc R
H10B H 1.4533 0.4023 0.6341 0.088 Uiso 1 1 calc R
N14 N 1.0091(3) 0.08704(10) 0.5096(2) 0.0806(15) Uani 1 1 d .
H14A H 1.0414 0.0824 0.5412 0.097 Uiso 1 1 calc R
H14B H 0.9872 0.0702 0.4878 0.097 Uiso 1 1 calc R
N6 N 1.0218(3) 0.22603(18) 0.17455(19) 0.0917(18) Uani 1 1 d .
H6B H 1.0164 0.2043 0.1645 0.110 Uiso 1 1 calc R
H6C H 0.9973 0.2421 0.1523 0.110 Uiso 1 1 calc R
N29 N 0.8519(3) 0.07688(15) 0.5389(2) 0.0914(17) Uani 1 1 d .
H29A H 0.8722 0.0852 0.5723 0.110 Uiso 1 1 calc R
H29B H 0.8568 0.0550 0.5321 0.110 Uiso 1 1 calc R
N20 N 0.8666(3) -0.05709(18) 0.3556(3) 0.111(2) Uani 1 1 d .
H20B H 0.8841 -0.0701 0.3355 0.133 Uiso 1 1 calc R
H20C H 0.8894 -0.0389 0.3727 0.133 Uiso 1 1 calc R
N19 N 0.2947(4) -0.03533(19) 0.4763(4) 0.144(3) Uani 1 1 d .
H19B H 0.2957 -0.0133 0.4846 0.172 Uiso 1 1 calc R
H19C H 0.2597 -0.0482 0.4770 0.172 Uiso 1 1 calc R
N24 N 1.4321(3) 0.4193(2) 0.7812(4) 0.158(4) Uani 1 1 d .
H24B H 1.4463 0.4253 0.8162 0.190 Uiso 1 1 calc R
H24C H 1.4576 0.4242 0.7605 0.190 Uiso 1 1 calc R
C7 C 1.28351(18) 0.29394(9) 0.45961(15) 0.0295(8) Uani 1 1 d .
C6 C 1.3578(2) 0.31647(11) 0.55449(18) 0.0431(10) Uani 1 1 d .
H6A H 1.3641 0.2936 0.5686 0.052 Uiso 1 1 calc R
C2 C 1.3853(3) 0.37853(12) 0.5684(2) 0.0516(11) Uani 1 1 d .
C3 C 1.3378(3) 0.38502(11) 0.5157(2) 0.0561(12) Uani 1 1 d .
H3A H 1.3286 0.4081 0.5029 0.067 Uiso 1 1 calc R
C5 C 1.31327(19) 0.32257(9) 0.49962(16) 0.0332(8) Uani 1 1 d .
C4 C 1.3029(2) 0.35733(10) 0.48094(19) 0.0446(10) Uani 1 1 d .
H4A H 1.2723 0.3622 0.4447 0.053 Uiso 1 1 calc R
C1 C 1.3931(3) 0.34413(13) 0.5887(2) 0.0541(12) Uani 1 1 d .
H1A H 1.4222 0.3396 0.6255 0.065 Uiso 1 1 calc R
C14 C 1.21902(18) 0.26538(9) 0.38693(15) 0.0301(8) Uani 1 1 d .
C10 C 1.1648(2) 0.25502(11) 0.33359(17) 0.0371(9) Uani 1 1 d .
C11 C 1.1243(2) 0.28020(13) 0.2958(2) 0.0524(11) Uani 1 1 d .
H11A H 1.1288 0.3039 0.3059 0.063 Uiso 1 1 calc R
C12 C 1.0776(3) 0.27025(17) 0.2437(2) 0.0640(14) Uani 1 1 d .
H12A H 1.0507 0.2874 0.2195 0.077 Uiso 1 1 calc R
C9 C 1.1568(2) 0.21985(12) 0.3161(2) 0.0486(10) Uani 1 1 d .
H9A H 1.1832 0.2025 0.3402 0.058 Uiso 1 1 calc R
C13 C 1.0702(2) 0.23532(16) 0.2269(2) 0.0583(13) Uani 1 1 d .
C8 C 1.1104(3) 0.21024(15) 0.2636(2) 0.0622(14) Uani 1 1 d .
H8A H 1.1062 0.1867 0.2530 0.075 Uiso 1 1 calc R
C21 C 0.60996(19) -0.09500(9) 0.38748(16) 0.0328(8) Uani 1 1 d .
C18 C 0.6740(2) -0.08461(10) 0.37586(18) 0.0379(9) Uani 1 1 d .
C19 C 0.7014(2) -0.10408(12) 0.3418(2) 0.0519(11) Uani 1 1 d .
H19A H 0.6775 -0.1241 0.3238 0.062 Uiso 1 1 calc R
C20 C 0.7645(3) -0.09436(14) 0.3339(2) 0.0622(13) Uani 1 1 d .
H20A H 0.7817 -0.1076 0.3102 0.075 Uiso 1 1 calc R
C17 C 0.7113(2) -0.05483(12) 0.4021(2) 0.0525(11) Uani 1 1 d .
H17A H 0.6935 -0.0410 0.4249 0.063 Uiso 1 1 calc R
C15 C 0.8014(3) -0.06555(15) 0.3607(3) 0.0668(15) Uani 1 1 d .
C16 C 0.7741(3) -0.04546(14) 0.3948(3) 0.0673(15) Uani 1 1 d .
H16A H 0.7984 -0.0256 0.4129 0.081 Uiso 1 1 calc R
C28 C 0.51493(19) -0.09263(9) 0.40922(16) 0.0308(8) Uani 1 1 d .
C26 C 0.4574(3) -0.04330(11) 0.4426(2) 0.0530(12) Uani 1 1 d .
H26A H 0.4944 -0.0287 0.4419 0.064 Uiso 1 1 calc R
C27 C 0.4048(3) -0.02986(13) 0.4602(3) 0.0696(16) Uani 1 1 d .
H27A H 0.4072 -0.0064 0.4714 0.084 Uiso 1 1 calc R
C25 C 0.4566(2) -0.07855(10) 0.42574(17) 0.0377(9) Uani 1 1 d .
C24 C 0.4019(2) -0.09920(12) 0.4302(2) 0.0521(11) Uani 1 1 d .
H24A H 0.4010 -0.1230 0.4212 0.063 Uiso 1 1 calc R
C23 C 0.3492(3) -0.08577(16) 0.4474(3) 0.0757(17) Uani 1 1 d .
H23A H 0.3131 -0.1004 0.4498 0.091 Uiso 1 1 calc R
C22 C 0.3490(3) -0.04991(16) 0.4616(3) 0.0785(18) Uani 1 1 d .
C32 C 0.72524(19) 0.14306(10) 0.41061(17) 0.0360(8) Uani 1 1 d .
C31 C 0.7612(2) 0.15571(12) 0.4640(2) 0.0511(11) Uani 1 1 d .
H31A H 0.7571 0.1794 0.4720 0.061 Uiso 1 1 calc R
C33 C 0.7317(3) 0.10786(11) 0.4008(2) 0.0513(11) Uani 1 1 d .
H33A H 0.7069 0.0984 0.3656 0.062 Uiso 1 1 calc R
C35 C 0.68172(18) 0.16685(9) 0.36582(16) 0.0319(8) Uani 1 1 d .
C30 C 0.8033(3) 0.13379(15) 0.5062(2) 0.0627(14) Uani 1 1 d .
H30A H 0.8264 0.1429 0.5420 0.075 Uiso 1 1 calc R
C34 C 0.7749(3) 0.08608(13) 0.4429(2) 0.0621(13) Uani 1 1 d .
H34A H 0.7793 0.0624 0.4351 0.074 Uiso 1 1 calc R
C29 C 0.8111(3) 0.09902(14) 0.4955(2) 0.0599(13) Uani 1 1 d .
C40 C 0.64844(19) 0.24420(9) 0.27895(16) 0.0329(8) Uani 1 1 d .
C39 C 0.6994(2) 0.25122(11) 0.25416(19) 0.0427(9) Uani 1 1 d .
H39A H 0.7371 0.2357 0.2596 0.051 Uiso 1 1 calc R
C38 C 0.6948(2) 0.28078(12) 0.2217(2) 0.0507(11) Uani 1 1 d .
H38A H 0.7300 0.2853 0.2060 0.061 Uiso 1 1 calc R
C41 C 0.59340(19) 0.26824(10) 0.27086(17) 0.0351(8) Uani 1 1 d .
H41A H 0.5594 0.2643 0.2880 0.042 Uiso 1 1 calc R
C42 C 0.64922(18) 0.21131(9) 0.30991(16) 0.0305(8) Uani 1 1 d .
C37 C 0.6383(2) 0.30409(11) 0.21197(19) 0.0471(10) Uani 1 1 d .
C36 C 0.5887(2) 0.29744(11) 0.23819(19) 0.0434(10) Uani 1 1 d .
H36A H 0.5516 0.3132 0.2334 0.052 Uiso 1 1 calc R
C49 C 0.59299(19) 0.02938(9) 0.30547(15) 0.0290(7) Uani 1 1 d .
C45 C 0.6333(2) 0.00662(9) 0.27999(16) 0.0337(8) Uani 1 1 d .
C46 C 0.6064(2) -0.02536(10) 0.25413(18) 0.0413(9) Uani 1 1 d .
H46A H 0.5641 -0.0340 0.2566 0.050 Uiso 1 1 calc R
C48 C 0.7057(3) -0.03212(13) 0.2214(2) 0.0606(13) Uani 1 1 d .
C44 C 0.6979(2) 0.01808(11) 0.2771(2) 0.0461(10) Uani 1 1 d .
H44A H 0.7170 0.0391 0.2946 0.055 Uiso 1 1 calc R
C47 C 0.6420(3) -0.04425(11) 0.2250(2) 0.0538(12) Uani 1 1 d .
H47A H 0.6231 -0.0653 0.2076 0.065 Uiso 1 1 calc R
C43 C 0.7341(3) -0.00074(13) 0.2492(2) 0.0594(13) Uani 1 1 d .
H43A H 0.7777 0.0073 0.2486 0.071 Uiso 1 1 calc R
C52 C 0.4144(2) 0.03805(11) 0.3680(2) 0.0440(10) Uani 1 1 d .
H52A H 0.4061 0.0190 0.3432 0.053 Uiso 1 1 calc R
C55 C 0.4380(3) 0.09405(12) 0.44198(18) 0.0485(11) Uani 1 1 d .
H55A H 0.4463 0.1131 0.4665 0.058 Uiso 1 1 calc R
C53 C 0.4779(2) 0.05615(9) 0.38114(15) 0.0310(8) Uani 1 1 d .
C56 C 0.52742(18) 0.05063(9) 0.35043(15) 0.0286(7) Uani 1 1 d .
C54 C 0.4890(2) 0.08429(10) 0.41957(17) 0.0405(9) Uani 1 1 d .
H54A H 0.5318 0.0965 0.4299 0.049 Uiso 1 1 calc R
C50 C 0.3745(3) 0.07608(13) 0.4288(2) 0.0540(12) Uani 1 1 d .
C51 C 0.3632(3) 0.04766(14) 0.3908(2) 0.0577(12) Uani 1 1 d .
H51A H 0.3208 0.0352 0.3810 0.069 Uiso 1 1 calc R
C60 C 0.96180(19) 0.19244(9) 0.45944(17) 0.0336(8) Uani 1 1 d .
C59 C 1.0125(2) 0.18391(10) 0.51115(18) 0.0391(9) Uani 1 1 d .
H59A H 1.0372 0.2019 0.5347 0.047 Uiso 1 1 calc R
C61 C 0.9263(2) 0.16467(10) 0.4251(2) 0.0452(10) Uani 1 1 d .
H61A H 0.8920 0.1695 0.3904 0.054 Uiso 1 1 calc R
C62 C 0.9417(2) 0.13011(11) 0.4419(2) 0.0528(12) Uani 1 1 d .
H62A H 0.9177 0.1120 0.4183 0.063 Uiso 1 1 calc R
C63 C 0.94680(18) 0.22912(9) 0.44171(15) 0.0297(8) Uani 1 1 d .
C58 C 1.0270(2) 0.14928(11) 0.52814(19) 0.0469(10) Uani 1 1 d .
H58A H 1.0605 0.1443 0.5632 0.056 Uiso 1 1 calc R
C57 C 0.9922(3) 0.12186(11) 0.4935(2) 0.0513(11) Uani 1 1 d .
C70 C 0.89180(18) 0.27642(9) 0.40382(16) 0.0308(8) Uani 1 1 d .
C69 C 0.7705(2) 0.30004(11) 0.38537(18) 0.0414(9) Uani 1 1 d .
H69A H 0.7627 0.2824 0.4084 0.050 Uiso 1 1 calc R
C68 C 0.7180(2) 0.32441(11) 0.3617(2) 0.0477(11) Uani 1 1 d .
H68A H 0.6755 0.3231 0.3690 0.057 Uiso 1 1 calc R
C67 C 0.7280(2) 0.35090(11) 0.3271(2) 0.0498(11) Uani 1 1 d .
C66 C 0.7906(2) 0.35173(12) 0.3156(2) 0.0521(11) Uani 1 1 d .
H66A H 0.7973 0.3689 0.2915 0.063 Uiso 1 1 calc R
C65 C 0.8436(2) 0.32746(10) 0.33912(18) 0.0421(9) Uani 1 1 d .
H65A H 0.8855 0.3285 0.3307 0.051 Uiso 1 1 calc R
C64 C 0.83489(19) 0.30130(10) 0.37546(17) 0.0347(8) Uani 1 1 d .
C77 C 1.16617(19) 0.35294(9) 0.68626(15) 0.0312(8) Uani 1 1 d .
C75 C 1.23924(19) 0.36592(10) 0.71063(17) 0.0354(8) Uani 1 1 d .
C74 C 1.2632(3) 0.37555(14) 0.7664(2) 0.0585(12) Uani 1 1 d .
H74A H 1.2363 0.3699 0.7891 0.070 Uiso 1 1 calc R
C76 C 1.2805(3) 0.37295(16) 0.6774(2) 0.0654(14) Uani 1 1 d .
H76A H 1.2656 0.3660 0.6398 0.078 Uiso 1 1 calc R
C73 C 1.3264(3) 0.39355(17) 0.7900(3) 0.0766(17) Uani 1 1 d .
H73A H 1.3410 0.4002 0.8278 0.092 Uiso 1 1 calc R
C72 C 1.3669(3) 0.4014(2) 0.7575(3) 0.088(2) Uani 1 1 d .
C71 C 1.3444(3) 0.3906(2) 0.7008(3) 0.099(2) Uani 1 1 d .
H71A H 1.3726 0.3952 0.6787 0.119 Uiso 1 1 calc R
C83 C 1.01770(19) 0.29998(9) 0.60944(16) 0.0325(8) Uani 1 1 d .
C82 C 1.0256(3) 0.26459(10) 0.62457(19) 0.0458(10) Uani 1 1 d .
H82A H 1.0678 0.2569 0.6510 0.055 Uiso 1 1 calc R
C81 C 0.9721(3) 0.24067(12) 0.6011(2) 0.0580(13) Uani 1 1 d .
H81A H 0.9780 0.2171 0.6120 0.070 Uiso 1 1 calc R
C79 C 0.9020(2) 0.28641(15) 0.5442(2) 0.0575(13) Uani 1 1 d .
H79A H 0.8607 0.2937 0.5163 0.069 Uiso 1 1 calc R
C80 C 0.9098(3) 0.25171(14) 0.5612(2) 0.0594(14) Uani 1 1 d .
C84 C 1.07052(19) 0.32578(9) 0.64172(15) 0.0298(8) Uani 1 1 d .
C78 C 0.9555(2) 0.31064(12) 0.56840(18) 0.0452(10) Uani 1 1 d .
H78A H 0.9496 0.3341 0.5570 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 123.16(12) . .
N2 Cu1 N22 120.42(12) . 7_656
N27 Cu1 N22 116.40(12) . 7_656
N28 Cu2 N28 176.78(18) . 2_655
N3 Cu4 N18 173.04(13) . .
N11 Cu3 N9 157.23(12) . 7_756
N11 Cu3 Cl1 104.31(9) . .
N9 Cu3 Cl1 98.31(9) 7_756 .
N26 Cu5 N13 176.39(13) . .
N12 Cu9 N16 160.88(14) . 3
N12 Cu9 Cl1 103.74(9) . .
N16 Cu9 Cl1 93.38(9) 3 .
N23 Cu7 N8 165.09(14) . 7_756
N23 Cu7 Cl1 98.85(10) . .
N8 Cu7 Cl1 93.83(10) 7_756 .
N17 Cu6 N7 165.43(13) 3 .
N17 Cu6 Cl1 91.99(10) 3 .
N7 Cu6 Cl1 101.35(10) . .
N21 Cu8 N4 169.28(13) 8_455 .
Cu3 Cl1 Cu9 85.44(3) . .
Cu3 Cl1 Cu7 77.27(3) . .
Cu9 Cl1 Cu7 141.88(4) . .
Cu3 Cl1 Cu6 100.99(4) . .
Cu9 Cl1 Cu6 73.85(3) . .
Cu7 Cl1 Cu6 142.45(4) . .
C56 N2 N4 107.1(3) . .
C56 N2 Cu1 132.7(2) . .
N4 N2 Cu1 120.1(2) . .
C56 N3 C49 103.9(3) . .
C56 N3 Cu4 130.5(2) . .
C49 N3 Cu4 124.6(2) . .
C49 N4 N2 106.9(3) . .
C49 N4 Cu8 135.2(3) . .
N2 N4 Cu8 115.2(2) . .
C14 N7 C7 104.4(3) . .
C14 N7 Cu6 133.2(2) . .
C7 N7 Cu6 121.6(2) . .
C14 N8 N9 106.7(3) . .
C14 N8 Cu7 133.9(3) . 7_756
N9 N8 Cu7 118.0(2) . 7_756
C7 N9 N8 106.5(3) . .
C7 N9 Cu3 134.1(2) . 7_756
N8 N9 Cu3 119.3(2) . 7_756
C63 N11 N12 106.8(3) . .
C63 N11 Cu3 131.0(2) . .
N12 N11 Cu3 122.0(2) . .
C70 N12 N11 106.6(3) . .
C70 N12 Cu9 131.4(2) . .
N11 N12 Cu9 122.0(2) . .
C70 N13 C63 104.7(3) . .
C70 N13 Cu5 124.9(2) . .
C63 N13 Cu5 130.3(2) . .
C28 N16 N17 106.6(3) . .
C28 N16 Cu9 140.0(3) . 3_445
N17 N16 Cu9 113.2(2) . 3_445
C21 N17 N16 106.9(3) . .
C21 N17 Cu6 130.7(3) . 3_445
N16 N17 Cu6 120.4(2) . 3_445
C21 N18 C28 104.5(3) . .
C21 N18 Cu4 123.4(2) . .
C28 N18 Cu4 130.9(2) . .
C77 N21 N22 107.0(3) . .
C77 N21 Cu8 135.3(3) . 8_556
N22 N21 Cu8 117.4(2) . 8_556
C84 N22 N21 106.2(3) . .
C84 N22 Cu1 134.0(3) . 7_656
N21 N22 Cu1 119.2(2) . 7_656
C84 N23 C77 103.7(3) . .
C84 N23 Cu7 122.4(2) . .
C77 N23 Cu7 133.6(3) . .
C42 N26 C35 104.6(3) . .
C42 N26 Cu5 126.5(2) . .
C35 N26 Cu5 128.8(2) . .
C35 N27 N28 106.9(3) . .
C35 N27 Cu1 138.1(3) . .
N28 N27 Cu1 114.9(2) . .
C42 N28 N27 106.9(3) . .
C42 N28 Cu2 134.6(3) . .
N27 N28 Cu2 118.4(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 123.6(3) . .
N7 C7 C5 124.8(3) . .
C5 C6 C1 120.9(4) . .
C5 C6 H6A 119.6 . .
C1 C6 H6A 119.6 . .
C3 C2 C1 118.6(4) . .
C3 C2 N10 119.9(5) . .
C1 C2 N10 121.4(5) . .
C2 C3 C4 120.7(4) . .
C2 C3 H3A 119.7 . .
C4 C3 H3A 119.7 . .
C6 C5 C4 117.8(4) . .
C6 C5 C7 122.5(3) . .
C4 C5 C7 119.4(4) . .
C5 C4 C3 121.1(4) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
C2 C1 C6 120.7(4) . .
C2 C1 H1A 119.7 . .
C6 C1 H1A 119.7 . .
N8 C14 N7 111.1(3) . .
N8 C14 C10 122.0(3) . .
N7 C14 C10 126.8(3) . .
C9 C10 C11 117.3(4) . .
C9 C10 C14 121.0(4) . .
C11 C10 C14 121.4(4) . .
C12 C11 C10 120.8(5) . .
C12 C11 H11A 119.6 . .
C10 C11 H11A 119.6 . .
C13 C12 C11 121.3(5) . .
C13 C12 H12A 119.3 . .
C11 C12 H12A 119.3 . .
C8 C9 C10 121.4(5) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
C8 C13 C12 118.5(4) . .
C8 C13 N6 121.5(6) . .
C12 C13 N6 120.0(6) . .
C13 C8 C9 120.7(5) . .
C13 C8 H8A 119.6 . .
C9 C8 H8A 119.6 . .
N17 C21 N18 111.2(3) . .
N17 C21 C18 124.2(3) . .
N18 C21 C18 124.4(3) . .
C19 C18 C17 117.8(4) . .
C19 C18 C21 122.5(4) . .
C17 C18 C21 119.6(4) . .
C18 C19 C20 121.0(5) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C15 C20 C19 120.7(5) . .
C15 C20 H20A 119.7 . .
C19 C20 H20A 119.7 . .
C16 C17 C18 121.2(5) . .
C16 C17 H17A 119.4 . .
C18 C17 H17A 119.4 . .
C20 C15 C16 119.1(5) . .
C20 C15 N20 120.7(6) . .
C16 C15 N20 120.2(6) . .
C17 C16 C15 120.2(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 121.4(5) . .
C27 C26 H26A 119.3 . .
C25 C26 H26A 119.3 . .
C22 C27 C26 121.7(5) . .
C22 C27 H27A 119.1 . .
C26 C27 H27A 119.1 . .
C24 C25 C26 116.6(4) . .
C24 C25 C28 122.9(4) . .
C26 C25 C28 120.3(4) . .
C23 C24 C25 122.1(5) . .
C23 C24 H24A 119.0 . .
C25 C24 H24A 119.0 . .
C24 C23 C22 120.5(5) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C27 C22 N19 120.7(6) . .
C27 C22 C23 117.6(5) . .
N19 C22 C23 121.7(6) . .
C33 C32 C31 117.6(4) . .
C33 C32 C35 121.7(4) . .
C31 C32 C35 120.7(4) . .
C32 C31 C30 121.3(4) . .
C32 C31 H31A 119.3 . .
C30 C31 H31A 119.3 . .
C32 C33 C34 121.0(4) . .
C32 C33 H33A 119.5 . .
C34 C33 H33A 119.5 . .
N27 C35 N26 110.6(3) . .
N27 C35 C32 125.4(3) . .
N26 C35 C32 124.0(3) . .
C29 C30 C31 120.6(5) . .
C29 C30 H30A 119.7 . .
C31 C30 H30A 119.7 . .
C29 C34 C33 121.0(5) . .
C29 C34 H34A 119.5 . .
C33 C34 H34A 119.5 . .
C30 C29 C34 118.5(4) . .
C30 C29 N29 120.2(5) . .
C34 C29 N29 121.2(5) . .
C39 C40 C41 118.2(4) . .
C39 C40 C42 121.4(3) . .
C41 C40 C42 120.2(3) . .
C38 C39 C40 120.6(4) . .
C38 C39 H39A 119.7 . .
C40 C39 H39A 119.7 . .
C39 C38 C37 121.0(4) . .
C39 C38 H38A 119.5 . .
C37 C38 H38A 119.5 . .
C36 C41 C40 120.9(4) . .
C36 C41 H41A 119.5 . .
C40 C41 H41A 119.6 . .
N28 C42 N26 110.9(3) . .
N28 C42 C40 123.1(3) . .
N26 C42 C40 125.9(3) . .
C36 C37 N30 121.2(5) . .
C36 C37 C38 118.0(4) . .
N30 C37 C38 120.8(5) . .
C41 C36 C37 121.2(4) . .
C41 C36 H36A 119.4 . .
C37 C36 H36A 119.4 . .
N4 C49 N3 111.0(3) . .
N4 C49 C45 121.2(3) . .
N3 C49 C45 127.8(3) . .
C44 C45 C46 118.0(4) . .
C44 C45 C49 119.7(3) . .
C46 C45 C49 122.1(3) . .
C47 C46 C45 120.7(4) . .
C47 C46 H46A 119.6 . .
C45 C46 H46A 119.6 . .
C47 C48 N1 120.4(5) . .
C47 C48 C43 118.6(4) . .
N1 C48 C43 121.0(5) . .
C43 C44 C45 121.6(4) . .
C43 C44 H44A 119.2 . .
C45 C44 H44A 119.2 . .
C46 C47 C48 120.7(4) . .
C46 C47 H47A 119.7 . .
C48 C47 H47A 119.7 . .
C44 C43 C48 120.3(5) . .
C44 C43 H43A 119.9 . .
C48 C43 H43A 119.9 . .
C51 C52 C53 121.2(4) . .
C51 C52 H52A 119.4 . .
C53 C52 H52A 119.4 . .
C54 C55 C50 121.3(4) . .
C54 C55 H55A 119.3 . .
C50 C55 H55A 119.3 . .
C52 C53 C54 117.7(4) . .
C52 C53 C56 122.2(3) . .
C54 C53 C56 119.3(3) . .
N2 C56 N3 111.1(3) . .
N2 C56 C53 120.5(3) . .
N3 C56 C53 128.4(3) . .
C55 C54 C53 121.1(4) . .
C55 C54 H54A 119.5 . .
C53 C54 H54A 119.5 . .
N5 C50 C55 120.8(5) . .
N5 C50 C51 121.3(5) . .
C55 C50 C51 117.8(4) . .
C52 C51 C50 120.7(5) . .
C52 C51 H51A 119.6 . .
C50 C51 H51A 119.6 . .
C59 C60 C61 117.6(3) . .
C59 C60 C63 121.1(3) . .
C61 C60 C63 121.3(3) . .
C58 C59 C60 121.4(4) . .
C58 C59 H59A 119.3 . .
C60 C59 H59A 119.3 . .
C62 C61 C60 120.8(4) . .
C62 C61 H61A 119.6 . .
C60 C61 H61A 119.6 . .
C61 C62 C57 121.3(4) . .
C61 C62 H62A 119.4 . .
C57 C62 H62A 119.4 . .
N11 C63 N13 110.6(3) . .
N11 C63 C60 124.9(3) . .
N13 C63 C60 124.5(3) . .
C59 C58 C57 120.7(4) . .
C59 C58 H58A 119.7 . .
C57 C58 H58A 119.7 . .
C58 C57 C62 118.3(4) . .
C58 C57 N14 120.6(5) . .
C62 C57 N14 121.1(4) . .
N12 C70 N13 111.3(3) . .
N12 C70 C64 124.5(3) . .
N13 C70 C64 124.1(3) . .
C68 C69 C64 121.2(4) . .
C68 C69 H69A 119.4 . .
C64 C69 H69A 119.4 . .
C69 C68 C67 120.7(4) . .
C69 C68 H68A 119.7 . .
C67 C68 H68A 119.7 . .
C66 C67 N15 121.5(5) . .
C66 C67 C68 118.6(4) . .
N15 C67 C68 119.9(5) . .
C67 C66 C65 121.2(4) . .
C67 C66 H66A 119.4 . .
C65 C66 H66A 119.4 . .
C66 C65 C64 120.6(4) . .
C66 C65 H65A 119.7 . .
C64 C65 H65A 119.7 . .
C69 C64 C65 117.7(4) . .
C69 C64 C70 120.4(4) . .
C65 C64 C70 121.9(3) . .
N21 C77 N23 111.2(3) . .
N21 C77 C75 119.7(3) . .
N23 C77 C75 129.1(3) . .
C74 C75 C76 119.2(4) . .
C74 C75 C77 118.5(4) . .
C76 C75 C77 121.7(4) . .
C75 C74 C73 121.9(5) . .
C75 C74 H74A 119.1 . .
C73 C74 H74A 119.1 . .
C75 C76 C71 119.4(5) . .
C75 C76 H76A 120.3 . .
C71 C76 H76A 120.3 . .
C72 C73 C74 119.6(5) . .
C72 C73 H73A 120.2 . .
C74 C73 H73A 120.2 . .
C73 C72 C71 119.3(5) . .
C73 C72 N24 120.3(7) . .
C71 C72 N24 120.4(7) . .
C76 C71 C72 120.5(6) . .
C76 C71 H71A 119.7 . .
C72 C71 H71A 119.7 . .
C78 C83 C82 118.5(4) . .
C78 C83 C84 121.2(3) . .
C82 C83 C84 119.8(4) . .
C81 C82 C83 121.2(4) . .
C81 C82 H82A 119.4 . .
C83 C82 H82A 119.4 . .
C82 C81 C80 119.8(5) . .
C82 C81 H81A 120.1 . .
C80 C81 H81A 120.1 . .
C80 C79 C78 120.4(5) . .
C80 C79 H79A 119.8 . .
C78 C79 H79A 119.8 . .
C79 C80 C81 119.8(4) . .
C79 C80 N25 120.4(6) . .
C81 C80 N25 119.8(6) . .
N22 C84 N23 111.9(3) . .
N22 C84 C83 120.9(3) . .
N23 C84 C83 127.1(3) . .
C83 C78 C79 120.2(4) . .
C83 C78 H78A 119.9 . .
C79 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 1.945(3) .
Cu1 N27 1.956(3) .
Cu1 N22 1.967(3) 7_656
Cu2 N28 1.871(3) .
Cu2 N28 1.871(3) 2_655
Cu4 N3 1.863(3) .
Cu4 N18 1.874(3) .
Cu3 N11 1.911(3) .
Cu3 N9 1.912(3) 7_756
Cu3 Cl1 2.4996(11) .
Cu5 N26 1.864(3) .
Cu5 N13 1.866(3) .
Cu9 N12 1.894(3) .
Cu9 N16 1.909(3) 3
Cu9 Cl1 2.5311(11) .
Cu7 N23 1.895(3) .
Cu7 N8 1.896(3) 7_756
Cu7 Cl1 2.6580(13) .
Cu6 N17 1.902(3) 3
Cu6 N7 1.907(3) .
Cu6 Cl1 2.6596(13) .
Cu8 N21 1.860(3) 8_455
Cu8 N4 1.865(3) .
N2 C56 1.321(4) .
N2 N4 1.377(4) .
N3 C56 1.365(4) .
N3 C49 1.366(5) .
N4 C49 1.325(4) .
N7 C14 1.355(5) .
N7 C7 1.361(5) .
N8 C14 1.334(5) .
N8 N9 1.384(4) .
N8 Cu7 1.896(3) 7_756
N9 C7 1.328(4) .
N9 Cu3 1.912(3) 7_756
N11 C63 1.328(4) .
N11 N12 1.393(4) .
N12 C70 1.322(5) .
N13 C70 1.356(4) .
N13 C63 1.365(5) .
N16 C28 1.328(4) .
N16 N17 1.385(4) .
N16 Cu9 1.909(3) 3_445
N17 C21 1.319(4) .
N17 Cu6 1.902(3) 3_445
N18 C21 1.355(5) .
N18 C28 1.361(5) .
N21 C77 1.321(5) .
N21 N22 1.380(4) .
N21 Cu8 1.860(3) 8_556
N22 C84 1.319(4) .
N22 Cu1 1.967(3) 7_656
N23 C84 1.356(5) .
N23 C77 1.358(5) .
N26 C42 1.356(5) .
N26 C35 1.363(5) .
N27 C35 1.328(5) .
N27 N28 1.380(4) .
N28 C42 1.325(4) .
N15 C67 1.384(6) .
N15 H15A 0.8600 .
N15 H15B 0.8600 .
N30 C37 1.385(6) .
N30 H30B 0.8600 .
N30 H30C 0.8600 .
N5 C50 1.382(6) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
N1 C48 1.397(6) .
N1 H1B 0.8600 .
N1 H1C 0.8600 .
N25 C80 1.405(6) .
N25 H25A 0.8600 .
N25 H25B 0.8600 .
N10 C2 1.396(6) .
N10 H10A 0.8600 .
N10 H10B 0.8600 .
N14 C57 1.390(6) .
N14 H14A 0.8600 .
N14 H14B 0.8600 .
N6 C13 1.394(6) .
N6 H6B 0.8600 .
N6 H6C 0.8600 .
N29 C29 1.402(6) .
N29 H29A 0.8600 .
N29 H29B 0.8600 .
N20 C15 1.390(6) .
N20 H20B 0.8600 .
N20 H20C 0.8600 .
N19 C22 1.374(7) .
N19 H19B 0.8600 .
N19 H19C 0.8600 .
N24 C72 1.415(8) .
N24 H24B 0.8600 .
N24 H24C 0.8600 .
C7 C5 1.465(5) .
C6 C5 1.388(6) .
C6 C1 1.391(6) .
C6 H6A 0.9300 .
C2 C3 1.371(7) .
C2 C1 1.391(7) .
C3 C4 1.395(6) .
C3 H3A 0.9300 .
C5 C4 1.392(5) .
C4 H4A 0.9300 .
C1 H1A 0.9300 .
C14 C10 1.469(5) .
C10 C9 1.398(6) .
C10 C11 1.399(6) .
C11 C12 1.384(7) .
C11 H11A 0.9300 .
C12 C13 1.384(8) .
C12 H12A 0.9300 .
C9 C8 1.384(7) .
C9 H9A 0.9300 .
C13 C8 1.382(8) .
C8 H8A 0.9300 .
C21 C18 1.459(5) .
C18 C19 1.374(6) .
C18 C17 1.394(6) .
C19 C20 1.391(7) .
C19 H19A 0.9300 .
C20 C15 1.365(8) .
C20 H20A 0.9300 .
C17 C16 1.375(7) .
C17 H17A 0.9300 .
C15 C16 1.386(8) .
C16 H16A 0.9300 .
C28 C25 1.463(5) .
C26 C27 1.367(7) .
C26 C25 1.402(6) .
C26 H26A 0.9300 .
C27 C22 1.361(8) .
C27 H27A 0.9300 .
C25 C24 1.380(6) .
C24 C23 1.366(7) .
C24 H24A 0.9300 .
C23 C22 1.407(8) .
C23 H23A 0.9300 .
C32 C33 1.372(6) .
C32 C31 1.380(6) .
C32 C35 1.479(5) .
C31 C30 1.389(6) .
C31 H31A 0.9300 .
C33 C34 1.392(7) .
C33 H33A 0.9300 .
C30 C29 1.366(8) .
C30 H30A 0.9300 .
C34 C29 1.369(8) .
C34 H34A 0.9300 .
C40 C39 1.385(6) .
C40 C41 1.392(5) .
C40 C42 1.468(5) .
C39 C38 1.371(6) .
C39 H39A 0.9300 .
C38 C37 1.393(7) .
C38 H38A 0.9300 .
C41 C36 1.363(6) .
C41 H41A 0.9300 .
C37 C36 1.383(6) .
C36 H36A 0.9300 .
C49 C45 1.466(5) .
C45 C44 1.388(6) .
C45 C46 1.397(6) .
C46 C47 1.379(6) .
C46 H46A 0.9300 .
C48 C47 1.387(7) .
C48 C43 1.401(8) .
C44 C43 1.365(6) .
C44 H44A 0.9300 .
C47 H47A 0.9300 .
C43 H43A 0.9300 .
C52 C51 1.378(6) .
C52 C53 1.385(6) .
C52 H52A 0.9300 .
C55 C54 1.370(6) .
C55 C50 1.384(7) .
C55 H55A 0.9300 .
C53 C54 1.406(5) .
C53 C56 1.459(5) .
C54 H54A 0.9300 .
C50 C51 1.407(7) .
C51 H51A 0.9300 .
C60 C59 1.394(6) .
C60 C61 1.397(5) .
C60 C63 1.462(5) .
C59 C58 1.383(6) .
C59 H59A 0.9300 .
C61 C62 1.381(6) .
C61 H61A 0.9300 .
C62 C57 1.388(7) .
C62 H62A 0.9300 .
C58 C57 1.386(6) .
C58 H58A 0.9300 .
C70 C64 1.469(5) .
C69 C68 1.377(6) .
C69 C64 1.393(6) .
C69 H69A 0.9300 .
C68 C67 1.384(7) .
C68 H68A 0.9300 .
C67 C66 1.376(7) .
C66 C65 1.381(6) .
C66 H66A 0.9300 .
C65 C64 1.397(6) .
C65 H65A 0.9300 .
C77 C75 1.470(5) .
C75 C74 1.369(6) .
C75 C76 1.379(6) .
C74 C73 1.386(7) .
C74 H74A 0.9300 .
C76 C71 1.389(8) .
C76 H76A 0.9300 .
C73 C72 1.359(9) .
C73 H73A 0.9300 .
C72 C71 1.404(9) .
C71 H71A 0.9300 .
C83 C78 1.386(6) .
C83 C82 1.390(5) .
C83 C84 1.471(5) .
C82 C81 1.378(6) .
C82 H82A 0.9300 .
C81 C80 1.380(8) .
C81 H81A 0.9300 .
C79 C80 1.377(8) .
C79 C78 1.388(6) .
C79 H79A 0.9300 .
C78 H78A 0.9300 .
