#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/80/4318049.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_4318049
loop_
_publ_author_name
'Christopher J. Chang'
'Yongqi Deng'
'Shie-Ming Peng'
'Gene-Hsiang Lee'
'Chen-Yu Yeh'
'Daniel G. Nocera'
_publ_section_title
;
 A Convergent Synthetic Approach Using Sterically Demanding
 Aryldipyrrylmethanes for Tuning the Pocket Sizes of Cofacial
 Bisporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3008
_journal_page_last               3016
_journal_paper_doi               10.1021/ic025507k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C101 H123 Cl2 N8 O11.5 Zn2'
_chemical_formula_weight         1834.71
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.3121(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5517(6)
_cell_length_b                   22.9226(10)
_cell_length_c                   28.5155(13)
_cell_measurement_reflns_used    8512
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.32
_cell_volume                     9511.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48278
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'parallel plate'
_exptl_crystal_F_000             3884
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.208
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1078
_refine_ls_number_reflns         19020
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1386P)²+22.0835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2737
_reflns_number_gt                12247
_reflns_number_total             19020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025507k_2.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C101 H123 Cl2 N8 O11.50 Zn2'
_cod_database_code               4318049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.43576(4) 0.12485(3) 0.27473(2) 0.04418(18) Uani 1 1 d . . .
Zn2 Zn 0.43454(4) 0.28700(3) 0.11346(2) 0.0532(2) Uani 1 1 d . . .
O1 O 0.6967(2) 0.09582(14) 0.12299(11) 0.0411(7) Uani 1 1 d . . .
O2 O 0.1446(3) 0.07663(18) 0.39310(15) 0.0676(11) Uani 1 1 d . . .
O3 O 0.2277(3) 0.27197(17) 0.37701(15) 0.0654(11) Uani 1 1 d . . .
O4 O 0.1359(6) 0.3467(4) 0.2229(2) 0.135(3) Uani 1 1 d . . .
O5 O 0.1832(4) 0.45709(19) 0.0884(2) 0.0866(16) Uani 1 1 d . . .
N1 N 0.4408(3) 0.08892(19) 0.20846(14) 0.0455(10) Uani 1 1 d . . .
N2 N 0.5726(3) 0.1027(2) 0.28088(15) 0.0477(10) Uani 1 1 d . . .
N3 N 0.4255(3) 0.14045(18) 0.34588(14) 0.0431(9) Uani 1 1 d . . .
N4 N 0.2949(3) 0.13205(19) 0.27197(14) 0.0439(9) Uani 1 1 d . . .
N5 N 0.4607(3) 0.21519(17) 0.07302(15) 0.0426(9) Uani 1 1 d . . .
N6 N 0.5675(3) 0.2817(3) 0.13720(18) 0.0666(15) Uani 1 1 d . . .
N7 N 0.4048(3) 0.3557(2) 0.15771(17) 0.0568(12) Uani 1 1 d . A .
N8 N 0.2957(3) 0.28554(18) 0.09757(15) 0.0437(9) Uani 1 1 d . A .
C1 C 0.3659(4) 0.0860(2) 0.17909(18) 0.0488(12) Uani 1 1 d . . .
C2 C 0.3895(4) 0.0553(2) 0.13623(18) 0.0477(12) Uani 1 1 d . . .
C3 C 0.4777(4) 0.0375(2) 0.14132(18) 0.0467(12) Uani 1 1 d . . .
C4 C 0.5122(3) 0.0612(2) 0.18616(17) 0.0413(11) Uani 1 1 d . . .
C5 C 0.6019(3) 0.0589(2) 0.20423(17) 0.0422(11) Uani 1 1 d . . .
C6 C 0.6314(3) 0.0831(2) 0.24697(17) 0.0420(11) Uani 1 1 d . . .
C7 C 0.7271(4) 0.0879(3) 0.2645(2) 0.0527(13) Uani 1 1 d . . .
C8 C 0.7212(4) 0.1083(3) 0.3091(2) 0.0597(15) Uani 1 1 d . . .
C9 C 0.6253(4) 0.1167(3) 0.3195(2) 0.0535(13) Uani 1 1 d . . .
C10 C 0.5900(4) 0.1323(3) 0.3629(2) 0.0584(15) Uani 1 1 d . . .
H10A H 0.6342 0.1380 0.3871 0.070 Uiso 1 1 calc R . .
C11 C 0.4996(4) 0.1408(2) 0.37581(19) 0.0499(12) Uani 1 1 d . . .
C12 C 0.4699(4) 0.1525(2) 0.42281(19) 0.0508(13) Uani 1 1 d . . .
C13 C 0.3765(4) 0.1588(2) 0.42170(18) 0.0470(12) Uani 1 1 d . . .
C14 C 0.3488(4) 0.1521(2) 0.37246(17) 0.0433(11) Uani 1 1 d . . .
C15 C 0.2597(3) 0.1576(2) 0.35363(17) 0.0420(11) Uani 1 1 d . . .
C16 C 0.2347(3) 0.1495(2) 0.30625(17) 0.0438(11) Uani 1 1 d . . .
C17 C 0.1421(4) 0.1552(3) 0.28593(19) 0.0534(13) Uani 1 1 d . . .
C18 C 0.1492(4) 0.1408(3) 0.2397(2) 0.0594(15) Uani 1 1 d . . .
C19 C 0.2445(4) 0.1262(3) 0.23192(19) 0.0514(13) Uani 1 1 d . . .
C20 C 0.2778(4) 0.1058(3) 0.18942(19) 0.0575(15) Uani 1 1 d . . .
H20A H 0.2350 0.1052 0.1642 0.069 Uiso 1 1 calc R . .
C21 C 0.3971(4) 0.1911(2) 0.0431(2) 0.0493(12) Uani 1 1 d . A .
C22 C 0.4403(4) 0.1473(2) 0.0139(2) 0.0504(13) Uani 1 1 d . . .
C23 C 0.5299(3) 0.1443(2) 0.02658(18) 0.0446(11) Uani 1 1 d . . .
C24 C 0.5430(3) 0.1878(2) 0.06400(17) 0.0392(10) Uani 1 1 d . . .
C25 C 0.6252(3) 0.2017(2) 0.08776(17) 0.0422(11) Uani 1 1 d . . .
C26 C 0.6361(3) 0.2443(3) 0.12300(19) 0.0528(13) Uani 1 1 d . . .
C27 C 0.7208(4) 0.2590(4) 0.1484(2) 0.077(2) Uani 1 1 d . A .
C28 C 0.7026(5) 0.3045(5) 0.1765(3) 0.122(4) Uani 1 1 d D . .
C29 C 0.6062(4) 0.3204(4) 0.1689(3) 0.099(3) Uani 1 1 d . A .
C30 C 0.5614(4) 0.3662(4) 0.1892(3) 0.104(3) Uani 1 1 d . . .
H30A H 0.5975 0.3889 0.2103 0.125 Uiso 1 1 calc R A .
C31 C 0.4704(4) 0.3848(3) 0.1837(3) 0.076(2) Uani 1 1 d . A .
C32 C 0.4310(5) 0.4359(3) 0.2052(2) 0.075(2) Uani 1 1 d . . .
C33 C 0.3410(4) 0.4375(3) 0.1931(2) 0.0595(15) Uani 1 1 d . A .
C34 C 0.3240(4) 0.3858(2) 0.16331(19) 0.0521(13) Uani 1 1 d . . .
C35 C 0.2393(4) 0.3680(2) 0.14410(19) 0.0506(12) Uani 1 1 d . A .
C36 C 0.2249(4) 0.3199(2) 0.11412(18) 0.0453(11) Uani 1 1 d . . .
C37 C 0.1377(4) 0.2994(2) 0.09402(19) 0.0476(12) Uani 1 1 d . A .
C38 C 0.1581(4) 0.2543(2) 0.0655(2) 0.0513(13) Uani 1 1 d . . .
C39 C 0.2572(4) 0.2463(2) 0.06754(19) 0.0475(12) Uani 1 1 d . A .
C40 C 0.3049(4) 0.2057(2) 0.0414(2) 0.0568(15) Uani 1 1 d . . .
H40A H 0.2692 0.1848 0.0191 0.068 Uiso 1 1 calc R A .
C41 C 0.6724(3) 0.0228(2) 0.17881(18) 0.0456(12) Uani 1 1 d . . .
C42 C 0.6917(4) -0.0325(3) 0.1966(2) 0.0618(16) Uani 1 1 d . . .
H42A H 0.6590 -0.0465 0.2230 0.074 Uiso 1 1 calc R . .
C43 C 0.7578(5) -0.0671(3) 0.1761(2) 0.0667(17) Uani 1 1 d . . .
H43A H 0.7697 -0.1050 0.1882 0.080 Uiso 1 1 calc R . .
C44 C 0.8068(4) -0.0470(3) 0.1380(2) 0.0593(15) Uani 1 1 d . . .
H44A H 0.8529 -0.0711 0.1246 0.071 Uiso 1 1 calc R . .
C45 C 0.7897(3) 0.0081(2) 0.11889(18) 0.0453(12) Uani 1 1 d . . .
C46 C 0.8457(4) 0.0292(2) 0.07704(18) 0.0491(12) Uani 1 1 d . . .
C47 C 0.8159(3) 0.0905(2) 0.06345(17) 0.0424(11) Uani 1 1 d . . .
C48 C 0.8590(4) 0.1195(3) 0.02634(19) 0.0543(14) Uani 1 1 d . . .
H48A H 0.9080 0.1008 0.0104 0.065 Uiso 1 1 calc R . .
C49 C 0.8320(4) 0.1741(3) 0.0124(2) 0.0602(15) Uani 1 1 d . . .
H49A H 0.8650 0.1939 -0.0115 0.072 Uiso 1 1 calc R . .
C50 C 0.7565(4) 0.2007(3) 0.0332(2) 0.0551(14) Uani 1 1 d . . .
H50A H 0.7363 0.2379 0.0226 0.066 Uiso 1 1 calc R . .
C51 C 0.7107(3) 0.1728(2) 0.06955(17) 0.0409(11) Uani 1 1 d . . .
C52 C 0.7432(3) 0.1191(2) 0.08506(16) 0.0404(11) Uani 1 1 d . . .
C53 C 0.7209(3) 0.0417(2) 0.13947(17) 0.0429(11) Uani 1 1 d . . .
C54 C 0.8296(5) -0.0124(3) 0.0356(2) 0.0758(19) Uani 1 1 d . . .
H54A H 0.7643 -0.0123 0.0270 0.114 Uiso 1 1 calc R . .
H54B H 0.8482 -0.0520 0.0445 0.114 Uiso 1 1 calc R . .
H54C H 0.8660 0.0005 0.0087 0.114 Uiso 1 1 calc R . .
C55 C 0.9484(4) 0.0293(3) 0.0909(3) 0.0721(19) Uani 1 1 d . . .
H55A H 0.9581 0.0562 0.1172 0.108 Uiso 1 1 calc R . .
H55B H 0.9851 0.0420 0.0641 0.108 Uiso 1 1 calc R . .
H55C H 0.9670 -0.0101 0.1002 0.108 Uiso 1 1 calc R . .
C56 C 0.3239(4) 0.0426(3) 0.0970(2) 0.0601(15) Uani 1 1 d . . .
H56A H 0.3593 0.0369 0.0678 0.072 Uiso 1 1 calc R . .
H56B H 0.2835 0.0769 0.0923 0.072 Uiso 1 1 calc R . .
C57 C 0.2647(6) -0.0105(4) 0.1051(3) 0.100(3) Uani 1 1 d . . .
H57A H 0.2214 -0.0150 0.0789 0.150 Uiso 1 1 calc R . .
H57B H 0.2305 -0.0057 0.1343 0.150 Uiso 1 1 calc R . .
H57C H 0.3037 -0.0452 0.1072 0.150 Uiso 1 1 calc R . .
C58 C 0.5257(4) -0.0010(3) 0.1067(2) 0.0675(17) Uani 1 1 d . . .
H58A H 0.4841 -0.0096 0.0804 0.101 Uiso 1 1 calc R . .
H58B H 0.5438 -0.0375 0.1220 0.101 Uiso 1 1 calc R . .
H58C H 0.5805 0.0190 0.0949 0.101 Uiso 1 1 calc R . .
C59 C 0.8147(4) 0.0781(4) 0.2390(2) 0.0728(19) Uani 1 1 d . . .
H59A H 0.8667 0.0844 0.2604 0.109 Uiso 1 1 calc R . .
H59B H 0.8187 0.1054 0.2127 0.109 Uiso 1 1 calc R . .
H59C H 0.8164 0.0380 0.2271 0.109 Uiso 1 1 calc R . .
C60 C 0.7986(4) 0.1211(4) 0.3436(3) 0.084(2) Uani 1 1 d . . .
H60A H 0.7830 0.1035 0.3742 0.101 Uiso 1 1 calc R . .
H60B H 0.8553 0.1019 0.3323 0.101 Uiso 1 1 calc R . .
C61 C 0.8183(8) 0.1850(7) 0.3509(5) 0.174(6) Uani 1 1 d . . .
H61A H 0.8686 0.1895 0.3737 0.261 Uiso 1 1 calc R . .
H61B H 0.7631 0.2044 0.3628 0.261 Uiso 1 1 calc R . .
H61C H 0.8360 0.2028 0.3210 0.261 Uiso 1 1 calc R . .
C62 C 0.5318(5) 0.1539(3) 0.4655(2) 0.0652(16) Uani 1 1 d . . .
H62A H 0.5047 0.1803 0.4891 0.078 Uiso 1 1 calc R . .
H62B H 0.5921 0.1702 0.4564 0.078 Uiso 1 1 calc R . .
C63 C 0.5468(7) 0.0941(4) 0.4876(3) 0.098(3) Uani 1 1 d . . .
H63A H 0.5870 0.0980 0.5151 0.147 Uiso 1 1 calc R . .
H63B H 0.5755 0.0680 0.4647 0.147 Uiso 1 1 calc R . .
H63C H 0.4875 0.0778 0.4972 0.147 Uiso 1 1 calc R . .
C64 C 0.3182(4) 0.1676(3) 0.4647(2) 0.0613(15) Uani 1 1 d . . .
H64A H 0.3579 0.1710 0.4924 0.092 Uiso 1 1 calc R . .
H64B H 0.2768 0.1342 0.4685 0.092 Uiso 1 1 calc R . .
H64C H 0.2818 0.2034 0.4611 0.092 Uiso 1 1 calc R . .
C65 C 0.0526(4) 0.1734(4) 0.3081(2) 0.0708(19) Uani 1 1 d . . .
H65A H 0.0035 0.1724 0.2844 0.106 Uiso 1 1 calc R . .
H65B H 0.0586 0.2131 0.3205 0.106 Uiso 1 1 calc R . .
H65C H 0.0377 0.1466 0.3336 0.106 Uiso 1 1 calc R . .
C66 C 0.0733(5) 0.1385(4) 0.2026(2) 0.081(2) Uani 1 1 d . . .
H66A H 0.0883 0.1087 0.1787 0.097 Uiso 1 1 calc R . .
H66B H 0.0143 0.1277 0.2173 0.097 Uiso 1 1 calc R . .
C67 C 0.0654(7) 0.1962(5) 0.1803(4) 0.120(3) Uani 1 1 d . . .
H67A H 0.0170 0.1952 0.1563 0.179 Uiso 1 1 calc R . .
H67B H 0.1240 0.2065 0.1658 0.179 Uiso 1 1 calc R . .
H67C H 0.0499 0.2254 0.2041 0.179 Uiso 1 1 calc R . .
C68 C 0.3899(4) 0.1135(3) -0.0236(2) 0.0628(16) Uani 1 1 d . . .
H68A H 0.3271 0.1046 -0.0126 0.075 Uiso 1 1 calc R . .
H68B H 0.4220 0.0759 -0.0289 0.075 Uiso 1 1 calc R . .
C69 C 0.3839(6) 0.1464(4) -0.0696(3) 0.088(2) Uani 1 1 d . . .
H69A H 0.3504 0.1228 -0.0927 0.132 Uiso 1 1 calc R . .
H69B H 0.4459 0.1544 -0.0811 0.132 Uiso 1 1 calc R . .
H69C H 0.3513 0.1833 -0.0647 0.132 Uiso 1 1 calc R . .
C70 C 0.5960(4) 0.1026(3) 0.0044(2) 0.0534(13) Uani 1 1 d . . .
H70A H 0.5656 0.0824 -0.0217 0.080 Uiso 1 1 calc R . .
H70B H 0.6165 0.0740 0.0277 0.080 Uiso 1 1 calc R . .
H70C H 0.6492 0.1242 -0.0074 0.080 Uiso 1 1 calc R . .
C71 C 0.8135(4) 0.2292(4) 0.1463(3) 0.087(2) Uani 1 1 d . . .
H71A H 0.8567 0.2493 0.1673 0.130 Uiso 1 1 calc R A .
H71B H 0.8368 0.2306 0.1142 0.130 Uiso 1 1 calc R . .
H71C H 0.8072 0.1885 0.1562 0.130 Uiso 1 1 calc R . .
C72 C 0.7649(9) 0.3463(6) 0.2022(5) 0.077(4) Uiso 0.50 1 d PD A 1
H72A H 0.8225 0.3534 0.1848 0.092 Uiso 0.50 1 calc PR A 1
H72B H 0.7340 0.3841 0.2082 0.092 Uiso 0.50 1 calc PR A 1
C73 C 0.783(2) 0.3136(12) 0.2471(8) 0.133(10) Uiso 0.50 1 d PD A 1
H73A H 0.8230 0.3369 0.2675 0.245 Uiso 0.50 1 calc PR A 1
H73B H 0.8129 0.2764 0.2400 0.245 Uiso 0.50 1 calc PR A 1
H73C H 0.7245 0.3062 0.2630 0.245 Uiso 0.50 1 calc PR A 1
C72' C 0.7631(11) 0.3157(8) 0.2185(4) 0.092(5) Uiso 0.50 1 d PD A 2
H72C H 0.8265 0.3182 0.2062 0.110 Uiso 0.50 1 calc PR A 2
H72D H 0.7472 0.3555 0.2293 0.110 Uiso 0.50 1 calc PR A 2
C73' C 0.7702(16) 0.2793(9) 0.2623(6) 0.124(7) Uiso 0.50 1 d PD A 2
H73D H 0.8141 0.2973 0.2841 0.185 Uiso 0.50 1 calc PR A 2
H73E H 0.7912 0.2400 0.2541 0.185 Uiso 0.50 1 calc PR A 2
H73F H 0.7097 0.2769 0.2772 0.185 Uiso 0.50 1 calc PR A 2
C74 C 0.4820(5) 0.4779(4) 0.2363(3) 0.098(3) Uani 1 1 d . A .
H74A H 0.5483 0.4764 0.2286 0.117 Uiso 1 1 calc R . .
H74B H 0.4599 0.5179 0.2299 0.117 Uiso 1 1 calc R . .
C75 C 0.4702(8) 0.4648(5) 0.2874(4) 0.130(4) Uani 1 1 d . . .
H75A H 0.5039 0.4937 0.3061 0.195 Uiso 1 1 calc R A .
H75B H 0.4942 0.4257 0.2942 0.195 Uiso 1 1 calc R . .
H75C H 0.4048 0.4664 0.2953 0.195 Uiso 1 1 calc R . .
C76 C 0.2758(5) 0.4856(3) 0.2084(3) 0.083(2) Uani 1 1 d . . .
H76A H 0.3091 0.5137 0.2280 0.124 Uiso 1 1 calc R A .
H76B H 0.2253 0.4686 0.2264 0.124 Uiso 1 1 calc R . .
H76C H 0.2509 0.5054 0.1807 0.124 Uiso 1 1 calc R . .
C77 C 0.0416(4) 0.3199(3) 0.1039(2) 0.0627(15) Uani 1 1 d . . .
H77A H -0.0022 0.2972 0.0851 0.094 Uiso 1 1 calc R A .
H77B H 0.0361 0.3613 0.0958 0.094 Uiso 1 1 calc R . .
H77C H 0.0281 0.3146 0.1373 0.094 Uiso 1 1 calc R . .
C78 C 0.0965(4) 0.2151(3) 0.0361(3) 0.0647(17) Uani 1 1 d . A .
H78A H 0.0339 0.2320 0.0353 0.078 Uiso 1 1 calc R . .
H78B H 0.1198 0.2146 0.0035 0.078 Uiso 1 1 calc R . .
C79 C 0.0908(6) 0.1552(4) 0.0532(4) 0.099(3) Uani 1 1 d . . .
H79A H 0.0500 0.1326 0.0326 0.148 Uiso 1 1 calc R A .
H79B H 0.0663 0.1551 0.0851 0.148 Uiso 1 1 calc R . .
H79C H 0.1522 0.1377 0.0532 0.148 Uiso 1 1 calc R . .
C80 C 0.1845(4) 0.1746(2) 0.38677(17) 0.0476(12) Uani 1 1 d . . .
C81 C 0.1270(4) 0.1327(3) 0.4070(2) 0.0549(14) Uani 1 1 d . . .
C82 C 0.0599(5) 0.1484(3) 0.4390(2) 0.0701(18) Uani 1 1 d . . .
H82A H 0.0215 0.1196 0.4526 0.084 Uiso 1 1 calc R . .
C83 C 0.0497(5) 0.2063(3) 0.4507(2) 0.0738(19) Uani 1 1 d . . .
H83A H 0.0045 0.2170 0.4729 0.089 Uiso 1 1 calc R . .
C84 C 0.1032(5) 0.2489(3) 0.4311(2) 0.0654(17) Uani 1 1 d . . .
H84A H 0.0944 0.2887 0.4392 0.078 Uiso 1 1 calc R . .
C85 C 0.1704(4) 0.2330(2) 0.39907(19) 0.0522(13) Uani 1 1 d . . .
C86 C 0.0857(6) 0.0321(3) 0.4093(3) 0.095(3) Uani 1 1 d . . .
H86A H 0.1079 -0.0058 0.3982 0.143 Uiso 1 1 calc R . .
H86B H 0.0234 0.0389 0.3972 0.143 Uiso 1 1 calc R . .
H86C H 0.0848 0.0324 0.4437 0.143 Uiso 1 1 calc R . .
C87 C 0.2159(6) 0.3331(3) 0.3870(3) 0.0763(19) Uani 1 1 d . . .
H87A H 0.2607 0.3558 0.3691 0.114 Uiso 1 1 calc R . .
H87B H 0.2253 0.3400 0.4206 0.114 Uiso 1 1 calc R . .
H87C H 0.1536 0.3451 0.3781 0.114 Uiso 1 1 calc R . .
C88 C 0.1559(4) 0.4040(3) 0.1564(3) 0.0690(18) Uani 1 1 d . . .
C89 C 0.1075(7) 0.3931(6) 0.1969(4) 0.118(4) Uani 1 1 d . A .
C90 C 0.0326(10) 0.4289(8) 0.2076(6) 0.179(9) Uani 1 1 d . . .
H90A H -0.0033 0.4212 0.2346 0.215 Uiso 1 1 calc R A .
C91 C 0.0114(11) 0.4743(8) 0.1796(9) 0.211(13) Uani 1 1 d . A .
H91A H -0.0368 0.4999 0.1887 0.253 Uiso 1 1 calc R . .
C92 C 0.0550(7) 0.4847(5) 0.1399(6) 0.146(6) Uani 1 1 d . . .
H92A H 0.0361 0.5155 0.1198 0.175 Uiso 1 1 calc R A .
C93 C 0.1297(6) 0.4493(4) 0.1283(4) 0.096(3) Uani 1 1 d . A .
C94 C 0.0904(12) 0.3307(8) 0.2668(5) 0.215(9) Uani 1 1 d . . .
H94A H 0.1220 0.2972 0.2809 0.323 Uiso 1 1 calc R . .
H94B H 0.0262 0.3203 0.2603 0.323 Uiso 1 1 calc R . .
H94C H 0.0925 0.3638 0.2886 0.323 Uiso 1 1 calc R . .
C95 C 0.1696(8) 0.5089(3) 0.0601(4) 0.133(4) Uani 1 1 d . . .
H95A H 0.2121 0.5083 0.0336 0.200 Uiso 1 1 calc R . .
H95B H 0.1814 0.5437 0.0793 0.200 Uiso 1 1 calc R . .
H95C H 0.1062 0.5099 0.0484 0.200 Uiso 1 1 calc R . .
O6 O 0.4628(4) 0.2155(2) 0.2569(2) 0.0920(17) Uani 1 1 d . . .
H6A H 0.4181 0.2406 0.2527 0.110 Uiso 1 1 d . . .
O7 O 0.4724(5) 0.3510(3) 0.0568(2) 0.111(2) Uani 1 1 d . . .
H7A H 0.4386 0.3534 0.0312 0.133 Uiso 1 1 d . . .
O8 O 0.3793(14) 0.2273(8) 0.1792(7) 0.179(8) Uani 0.50 1 d P . .
H8 H 0.3129 0.2360 0.1812 0.269 Uiso 0.50 1 d P . .
H8' H 0.3956 0.2295 0.2101 0.269 Uiso 0.50 1 d P . .
C96 C 0.5624(16) 0.2316(11) 0.2520(8) 0.185(11) Uiso 1 1 d . . .
H96A H 0.5674 0.2728 0.2433 0.427 Uiso 1 1 calc R . .
H96B H 0.5905 0.2074 0.2276 0.427 Uiso 1 1 calc R . .
H96C H 0.5943 0.2250 0.2819 0.427 Uiso 1 1 calc R . .
C97 C 0.5583(9) 0.3916(6) 0.0632(5) 0.148(4) Uiso 1 1 d . . .
H97A H 0.5607 0.4196 0.0373 0.222 Uiso 1 1 calc R . .
H97B H 0.6143 0.3678 0.0633 0.222 Uiso 1 1 calc R . .
H97C H 0.5536 0.4126 0.0930 0.222 Uiso 1 1 calc R . .
C98 C 0.9815(11) -0.2033(7) 0.1240(6) 0.178(6) Uiso 1 1 d . . .
H98A H 0.9898 -0.1991 0.1583 0.214 Uiso 1 1 calc R . .
H98B H 1.0122 -0.2396 0.1138 0.214 Uiso 1 1 calc R . .
Cl1 Cl 1.0280(3) -0.1436(2) 0.09510(19) 0.208(2) Uani 1 1 d . . .
Cl2 Cl 0.8614(4) -0.20552(18) 0.1092(2) 0.207(2) Uani 1 1 d . . .
O9 O 0.3288(6) 0.4059(4) 0.0289(3) 0.158(3) Uiso 1 1 d . . .
C99 C 0.2970(10) 0.3702(6) -0.0083(5) 0.155(5) Uiso 1 1 d . . .
O10 O 0.3631(10) 0.2827(6) 0.3052(6) 0.247(6) Uiso 1 1 d . . .
C100 C 0.318(2) 0.2895(14) 0.2528(12) 0.333(15) Uiso 1 1 d . . .
O11 O 0.8184(13) 0.3853(8) 0.1000(7) 0.158(6) Uiso 0.50 1 d P B 1
O11' O 0.7459(13) 0.4878(8) 0.0631(6) 0.158(6) Uiso 0.50 1 d P B 2
C101 C 0.8192(13) 0.4363(9) 0.0716(7) 0.210(7) Uiso 1 1 d . . .
O12 O 0.7394(7) 0.4623(4) 0.1552(3) 0.170(3) Uiso 1 1 d . . .
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
N4 Zn1 N2 169.92(18) . . ?
N4 Zn1 N1 92.13(16) . . ?
N2 Zn1 N1 86.58(17) . . ?
N4 Zn1 N3 86.92(16) . . ?
N2 Zn1 N3 91.97(16) . . ?
N1 Zn1 N3 166.30(17) . . ?
N4 Zn1 O6 95.5(2) . . ?
N2 Zn1 O6 94.6(2) . . ?
N1 Zn1 O6 99.21(19) . . ?
N3 Zn1 O6 94.48(19) . . ?
N5 Zn2 N6 87.70(17) . . ?
N5 Zn2 N7 176.12(19) . . ?
N6 Zn2 N7 92.54(18) . . ?
N5 Zn2 N8 92.76(16) . . ?
N6 Zn2 N8 172.0(2) . . ?
N7 Zn2 N8 86.47(17) . . ?
N5 Zn2 O7 94.2(2) . . ?
N6 Zn2 O7 92.4(3) . . ?
N7 Zn2 O7 89.7(2) . . ?
N8 Zn2 O7 95.5(2) . . ?
N5 Zn2 O8 92.6(5) . . ?
N6 Zn2 O8 91.5(5) . . ?
N7 Zn2 O8 83.6(5) . . ?
N8 Zn2 O8 80.5(5) . . ?
O7 Zn2 O8 172.3(6) . . ?
C53 O1 C52 119.3(4) . . ?
C81 O2 C86 118.0(5) . . ?
C85 O3 C87 117.9(5) . . ?
C89 O4 C94 121.7(12) . . ?
C93 O5 C95 119.0(8) . . ?
C1 N1 C4 107.2(4) . . ?
C1 N1 Zn1 123.1(3) . . ?
C4 N1 Zn1 129.6(3) . . ?
C6 N2 C9 107.1(4) . . ?
C6 N2 Zn1 128.9(3) . . ?
C9 N2 Zn1 122.9(3) . . ?
C11 N3 C14 107.0(4) . . ?
C11 N3 Zn1 123.4(3) . . ?
C14 N3 Zn1 129.5(3) . . ?
C19 N4 C16 106.3(4) . . ?
C19 N4 Zn1 123.9(3) . . ?
C16 N4 Zn1 129.4(3) . . ?
C21 N5 C24 106.5(4) . . ?
C21 N5 Zn2 123.2(3) . . ?
C24 N5 Zn2 129.5(3) . . ?
C26 N6 C29 107.2(5) . . ?
C26 N6 Zn2 128.6(4) . . ?
C29 N6 Zn2 123.9(4) . . ?
C34 N7 C31 106.6(5) . . ?
C34 N7 Zn2 129.5(4) . . ?
C31 N7 Zn2 123.4(4) . . ?
C39 N8 C36 106.7(4) . . ?
C39 N8 Zn2 123.2(3) . . ?
C36 N8 Zn2 130.2(3) . . ?
N1 C1 C20 125.8(5) . . ?
N1 C1 C2 110.2(4) . . ?
C20 C1 C2 123.9(5) . . ?
C3 C2 C1 106.5(5) . . ?
C3 C2 C56 128.5(5) . . ?
C1 C2 C56 124.8(5) . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 C58 123.4(5) . . ?
C4 C3 C58 129.0(5) . . ?
N1 C4 C5 123.4(4) . . ?
N1 C4 C3 108.4(4) . . ?
C5 C4 C3 128.1(4) . . ?
C4 C5 C6 125.8(4) . . ?
C4 C5 C41 118.6(5) . . ?
C6 C5 C41 115.4(4) . . ?
N2 C6 C5 123.5(4) . . ?
N2 C6 C7 109.1(4) . . ?
C5 C6 C7 127.2(4) . . ?
C8 C7 C6 106.2(4) . . ?
C8 C7 C59 124.6(5) . . ?
C6 C7 C59 129.0(5) . . ?
C7 C8 C9 107.8(5) . . ?
C7 C8 C60 128.5(5) . . ?
C9 C8 C60 123.7(6) . . ?
N2 C9 C10 124.4(5) . . ?
N2 C9 C8 109.8(5) . . ?
C10 C9 C8 125.6(5) . . ?
C11 C10 C9 129.1(5) . . ?
N3 C11 C10 125.4(5) . . ?
N3 C11 C12 110.0(5) . . ?
C10 C11 C12 124.5(5) . . ?
C13 C12 C11 107.6(5) . . ?
C13 C12 C62 127.2(5) . . ?
C11 C12 C62 125.1(5) . . ?
C12 C13 C14 106.2(4) . . ?
C12 C13 C64 124.0(5) . . ?
C14 C13 C64 129.7(5) . . ?
N3 C14 C15 123.7(4) . . ?
N3 C14 C13 109.1(4) . . ?
C15 C14 C13 127.2(5) . . ?
C14 C15 C16 125.9(4) . . ?
C14 C15 C80 117.2(4) . . ?
C16 C15 C80 116.9(4) . . ?
N4 C16 C15 123.8(4) . . ?
N4 C16 C17 109.4(4) . . ?
C15 C16 C17 126.7(4) . . ?
C18 C17 C16 106.6(4) . . ?
C18 C17 C65 122.8(5) . . ?
C16 C17 C65 130.6(5) . . ?
C17 C18 C19 106.4(5) . . ?
C17 C18 C66 128.4(5) . . ?
C19 C18 C66 125.2(5) . . ?
N4 C19 C20 125.1(5) . . ?
N4 C19 C18 111.2(5) . . ?
C20 C19 C18 123.6(5) . . ?
C19 C20 C1 128.4(5) . . ?
N5 C21 C40 125.1(5) . . ?
N5 C21 C22 110.1(4) . . ?
C40 C21 C22 124.8(5) . . ?
C23 C22 C21 107.5(5) . . ?
C23 C22 C68 128.9(5) . . ?
C21 C22 C68 123.6(5) . . ?
C22 C23 C24 106.3(4) . . ?
C22 C23 C70 122.7(5) . . ?
C24 C23 C70 131.1(5) . . ?
N5 C24 C25 122.9(4) . . ?
N5 C24 C23 109.6(4) . . ?
C25 C24 C23 127.5(4) . . ?
C24 C25 C26 126.4(5) . . ?
C24 C25 C51 115.8(4) . . ?
C26 C25 C51 117.4(4) . . ?
N6 C26 C25 124.1(5) . . ?
N6 C26 C27 108.8(5) . . ?
C25 C26 C27 127.0(5) . . ?
C28 C27 C26 107.7(6) . . ?
C28 C27 C71 123.5(6) . . ?
C26 C27 C71 128.8(6) . . ?
C27 C28 C29 107.3(5) . . ?
C27 C28 C72' 119.4(10) . . ?
C29 C28 C72' 129.0(9) . . ?
C27 C28 C72 131.6(8) . . ?
C29 C28 C72 119.1(9) . . ?
C72' C28 C72 32.4(7) . . ?
C30 C29 N6 125.1(6) . . ?
C30 C29 C28 126.0(6) . . ?
N6 C29 C28 108.8(6) . . ?
C29 C30 C31 129.8(6) . . ?
N7 C31 C30 124.5(6) . . ?
N7 C31 C32 110.2(6) . . ?
C30 C31 C32 125.3(6) . . ?
C33 C32 C31 107.4(5) . . ?
C33 C32 C74 127.5(6) . . ?
C31 C32 C74 125.1(7) . . ?
C32 C33 C34 106.5(5) . . ?
C32 C33 C76 123.4(5) . . ?
C34 C33 C76 130.0(6) . . ?
N7 C34 C35 124.0(5) . . ?
N7 C34 C33 109.1(5) . . ?
C35 C34 C33 126.9(5) . . ?
C34 C35 C36 126.1(5) . . ?
C34 C35 C88 117.1(5) . . ?
C36 C35 C88 116.8(5) . . ?
N8 C36 C35 123.0(5) . . ?
N8 C36 C37 109.2(4) . . ?
C35 C36 C37 127.8(5) . . ?
C38 C37 C36 106.8(5) . . ?
C38 C37 C77 124.1(5) . . ?
C36 C37 C77 129.0(5) . . ?
C37 C38 C39 107.0(5) . . ?
C37 C38 C78 130.9(5) . . ?
C39 C38 C78 122.0(5) . . ?
N8 C39 C40 125.3(5) . . ?
N8 C39 C38 110.3(4) . . ?
C40 C39 C38 124.3(5) . . ?
C39 C40 C21 129.4(5) . . ?
C42 C41 C53 118.2(5) . . ?
C42 C41 C5 117.5(4) . . ?
C53 C41 C5 124.3(4) . . ?
C43 C42 C41 120.6(5) . . ?
C42 C43 C44 120.3(5) . . ?
C43 C44 C45 121.1(5) . . ?
C53 C45 C44 117.5(5) . . ?
C53 C45 C46 122.8(5) . . ?
C44 C45 C46 119.7(4) . . ?
C47 C46 C45 109.7(4) . . ?
C47 C46 C54 109.6(5) . . ?
C45 C46 C54 109.0(5) . . ?
C47 C46 C55 109.7(5) . . ?
C45 C46 C55 108.7(5) . . ?
C54 C46 C55 110.0(5) . . ?
C52 C47 C48 117.2(5) . . ?
C52 C47 C46 122.6(4) . . ?
C48 C47 C46 120.1(4) . . ?
C49 C48 C47 121.6(5) . . ?
C48 C49 C50 120.1(5) . . ?
C51 C50 C49 119.9(5) . . ?
C50 C51 C52 118.7(5) . . ?
C50 C51 C25 117.1(5) . . ?
C52 C51 C25 124.1(4) . . ?
O1 C52 C47 122.7(4) . . ?
O1 C52 C51 115.0(4) . . ?
C47 C52 C51 122.3(4) . . ?
O1 C53 C45 122.6(4) . . ?
O1 C53 C41 115.2(4) . . ?
C45 C53 C41 122.2(5) . . ?
C2 C56 C57 113.9(6) . . ?
C61 C60 C8 114.6(8) . . ?
C12 C62 C63 113.5(5) . . ?
C67 C66 C18 108.8(8) . . ?
C22 C68 C69 112.5(5) . . ?
C73 C72 C28 101.4(15) . . ?
C73' C72' C28 127.1(15) . . ?
C75 C74 C32 112.7(8) . . ?
C79 C78 C38 114.0(6) . . ?
C85 C80 C81 117.7(5) . . ?
C85 C80 C15 121.0(5) . . ?
C81 C80 C15 121.3(5) . . ?
O2 C81 C82 124.5(6) . . ?
O2 C81 C80 114.3(5) . . ?
C82 C81 C80 121.2(6) . . ?
C83 C82 C81 119.1(6) . . ?
C84 C83 C82 121.8(6) . . ?
C83 C84 C85 119.0(6) . . ?
O3 C85 C84 124.1(5) . . ?
O3 C85 C80 114.6(4) . . ?
C84 C85 C80 121.3(6) . . ?
C93 C88 C89 119.2(9) . . ?
C93 C88 C35 120.0(7) . . ?
C89 C88 C35 120.7(8) . . ?
O4 C89 C88 116.4(8) . . ?
O4 C89 C90 125.0(13) . . ?
C88 C89 C90 118.6(15) . . ?
C91 C90 C89 120.0(16) . . ?
C92 C91 C90 122.4(12) . . ?
C91 C92 C93 118.5(15) . . ?
C88 C93 O5 115.0(6) . . ?
C88 C93 C92 121.1(12) . . ?
O5 C93 C92 123.9(11) . . ?
C96 O6 Zn1 115.6(10) . . ?
C97 O7 Zn2 120.1(6) . . ?
Cl1 C98 Cl2 107.0(9) . . ?
O11 C101 O11' 133.0(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N4 2.057(4) . ?
Zn1 N2 2.062(4) . ?
Zn1 N1 2.063(4) . ?
Zn1 N3 2.066(4) . ?
Zn1 O6 2.175(5) . ?
Zn2 N5 2.047(4) . ?
Zn2 N6 2.049(5) . ?
Zn2 N7 2.065(4) . ?
Zn2 N8 2.068(4) . ?
Zn2 O7 2.252(6) . ?
Zn2 O8 2.459(17) . ?
O1 C53 1.372(6) . ?
O1 C52 1.385(5) . ?
O2 C81 1.369(7) . ?
O2 C86 1.412(8) . ?
O3 C85 1.376(7) . ?
O3 C87 1.441(7) . ?
O4 C89 1.360(14) . ?
O4 C94 1.467(12) . ?
O5 C93 1.394(11) . ?
O5 C95 1.449(9) . ?
N1 C1 1.372(7) . ?
N1 C4 1.378(6) . ?
N2 C6 1.370(6) . ?
N2 C9 1.377(7) . ?
N3 C11 1.372(7) . ?
N3 C14 1.378(6) . ?
N4 C19 1.361(7) . ?
N4 C16 1.377(6) . ?
N5 C21 1.371(6) . ?
N5 C24 1.378(6) . ?
N6 C26 1.378(7) . ?
N6 C29 1.385(8) . ?
N7 C34 1.373(7) . ?
N7 C31 1.378(7) . ?
N8 C39 1.360(6) . ?
N8 C36 1.383(6) . ?
C1 C20 1.392(7) . ?
C1 C2 1.454(7) . ?
C2 C3 1.354(7) . ?
C2 C56 1.496(8) . ?
C3 C4 1.474(7) . ?
C3 C58 1.500(7) . ?
C4 C5 1.402(7) . ?
C5 C6 1.404(7) . ?
C5 C41 1.507(6) . ?
C6 C7 1.480(7) . ?
C7 C8 1.357(8) . ?
C7 C59 1.489(8) . ?
C8 C9 1.441(7) . ?
C8 C60 1.521(9) . ?
C9 C10 1.389(8) . ?
C10 C11 1.382(8) . ?
C11 C12 1.436(7) . ?
C12 C13 1.367(8) . ?
C12 C62 1.510(8) . ?
C13 C14 1.467(7) . ?
C13 C64 1.509(7) . ?
C14 C15 1.407(7) . ?
C15 C16 1.409(7) . ?
C15 C80 1.501(7) . ?
C16 C17 1.469(7) . ?
C17 C18 1.363(8) . ?
C17 C65 1.509(7) . ?
C18 C19 1.444(7) . ?
C18 C66 1.526(9) . ?
C19 C20 1.389(7) . ?
C21 C40 1.383(7) . ?
C21 C22 1.450(7) . ?
C22 C23 1.353(7) . ?
C22 C68 1.507(7) . ?
C23 C24 1.472(7) . ?
C23 C70 1.498(7) . ?
C24 C25 1.408(7) . ?
C25 C26 1.410(7) . ?
C25 C51 1.504(7) . ?
C26 C27 1.464(8) . ?
C27 C28 1.343(10) . ?
C27 C71 1.513(9) . ?
C28 C29 1.464(10) . ?
C28 C72' 1.507(5) . ?
C28 C72 1.509(5) . ?
C29 C30 1.368(10) . ?
C30 C31 1.398(10) . ?
C31 C32 1.443(9) . ?
C32 C33 1.353(9) . ?
C32 C74 1.503(8) . ?
C33 C34 1.478(7) . ?
C33 C76 1.521(9) . ?
C34 C35 1.406(8) . ?
C35 C36 1.410(7) . ?
C35 C88 1.511(8) . ?
C36 C37 1.467(7) . ?
C37 C38 1.350(8) . ?
C37 C77 1.504(7) . ?
C38 C39 1.455(7) . ?
C38 C78 1.518(8) . ?
C39 C40 1.381(7) . ?
C41 C42 1.392(7) . ?
C41 C53 1.398(7) . ?
C42 C43 1.380(8) . ?
C43 C44 1.382(8) . ?
C44 C45 1.399(8) . ?
C45 C53 1.395(7) . ?
C45 C46 1.527(7) . ?
C46 C47 1.522(7) . ?
C46 C54 1.536(8) . ?
C46 C55 1.542(8) . ?
C47 C52 1.391(7) . ?
C47 C48 1.400(7) . ?
C48 C49 1.371(8) . ?
C49 C50 1.393(8) . ?
C50 C51 1.391(7) . ?
C51 C52 1.391(7) . ?
C56 C57 1.510(10) . ?
C60 C61 1.507(16) . ?
C62 C63 1.525(10) . ?
C66 C67 1.472(12) . ?
C68 C69 1.516(10) . ?
C72 C73 1.505(5) . ?
C72' C73' 1.503(5) . ?
C74 C75 1.497(14) . ?
C78 C79 1.459(10) . ?
C80 C85 1.399(8) . ?
C80 C81 1.400(8) . ?
C81 C82 1.387(8) . ?
C82 C83 1.378(10) . ?
C83 C84 1.368(10) . ?
C84 C85 1.391(8) . ?
C88 C93 1.365(12) . ?
C88 C89 1.377(13) . ?
C89 C90 1.399(17) . ?
C90 C91 1.35(3) . ?
C91 C92 1.32(3) . ?
C92 C93 1.397(12) . ?
O6 C96 1.50(2) . ?
O7 C97 1.568(13) . ?
C98 Cl1 1.735(16) . ?
C98 Cl2 1.797(16) . ?
O9 C99 1.417(16) . ?
O10 C100 1.64(3) . ?
O11 C101 1.42(2) . ?
O11' C101 1.61(2) . ?
