#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/81/4318195.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_4318195
loop_
_publ_author_name
'Dmitri V. Konarev'
'Andrey Yu. Kovalevsky'
'Xue Li'
'Ivan S. Neretin'
'Alexey L. Litvinov'
'Natal'ya V. Drichko'
'Yury L. Slovokhotov'
'Philip Coppens'
'Rimma N. Lyubovskaya'
_publ_section_title
;
 Synthesis and Structure of Multicomponent Crystals of Fullerenes and
 Metal Tetraarylporphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3638
_journal_page_last               3646
_journal_paper_doi               10.1021/ic011312l
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
;
C70, 2 (C49 H33 N5 Zn1), C7 H8, 0.4 (C2 H1 Cl3)
;
_chemical_formula_sum            'C175.8 H74.4 Cl1.2 N10 Zn2'
_chemical_formula_weight         2499.73
_chemical_melting_point          ?
_chemical_name_common            'C70 PyZnTPP toluene C2HCl3'
_chemical_name_systematic
;
  C70 fullerene (pyridino)zinc tetraphenylporphyrinate 
toluene/trichloroethylene solvate
;
_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                 92.250(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.763(3)
_cell_length_b                   19.825(2)
_cell_length_c                   20.036(2)
_cell_measurement_reflns_used    127
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      19.28
_cell_measurement_theta_min      2.97
_cell_volume                     12210(2)
_computing_cell_refinement       'SMART (Bruker)'
_computing_data_collection       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(1)
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'ω scan'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.1548
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18375
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5118
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.112
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         13269
_refine_ls_number_restraints     764
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1875
_refine_ls_R_factor_gt           0.1165
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3147
_refine_ls_wR_factor_ref         0.3511
_reflns_number_gt                5718
_reflns_number_total             13269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011312l_3.cif
_cod_data_source_block           70z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

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        'C175.80 H74.40 Cl1.20 N10 Zn2'
_cod_database_code               4318195
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63400(2) 0.38386(4) 1.74205(4) 0.0286(3) Uani 1 1 d . . .
N1 N 0.68612(16) 0.4505(3) 1.7389(3) 0.0286(12) Uani 1 1 d . . .
N2 N 0.60646(16) 0.4307(3) 1.6582(3) 0.0310(13) Uani 1 1 d . . .
N3 N 0.59205(17) 0.3026(3) 1.7227(3) 0.0304(13) Uani 1 1 d . . .
N4 N 0.67177(16) 0.3227(3) 1.8038(2) 0.0265(12) Uani 1 1 d . . .
N5 N 0.59845(17) 0.4421(3) 1.8109(3) 0.0340(14) Uani 1 1 d . . .
C1 C 0.7244(2) 0.4478(4) 1.7761(3) 0.0316(16) Uani 1 1 d . . .
C2 C 0.7507(2) 0.5060(4) 1.7604(3) 0.0350(16) Uani 1 1 d . . .
H2 H 0.7780 0.5161 1.7793 0.042 Uiso 1 1 calc R . .
C3 C 0.7287(2) 0.5430(4) 1.7137(3) 0.0345(16) Uani 1 1 d . . .
H3 H 0.7377 0.5830 1.6943 0.041 Uiso 1 1 calc R . .
C4 C 0.6878(2) 0.5071(3) 1.7002(3) 0.0295(15) Uani 1 1 d . . .
C5 C 0.6553(2) 0.5286(3) 1.6543(3) 0.0301(15) Uani 1 1 d . . .
C6 C 0.6174(2) 0.4938(3) 1.6354(3) 0.0299(15) Uani 1 1 d . . .
C7 C 0.5844(2) 0.5167(4) 1.5879(3) 0.0355(17) Uani 1 1 d . . .
H7 H 0.5837 0.5581 1.5660 0.043 Uiso 1 1 calc R . .
C8 C 0.5547(2) 0.4669(4) 1.5809(3) 0.0397(18) Uani 1 1 d . . .
H8 H 0.5295 0.4677 1.5535 0.048 Uiso 1 1 calc R . .
C9 C 0.5689(2) 0.4127(4) 1.6236(3) 0.0319(15) Uani 1 1 d . . .
C10 C 0.5465(2) 0.3502(4) 1.6302(3) 0.0337(16) Uani 1 1 d . . .
C11 C 0.5585(2) 0.2993(3) 1.6756(3) 0.0312(15) Uani 1 1 d . . .
C12 C 0.5398(2) 0.2338(4) 1.6763(3) 0.0348(16) Uani 1 1 d . . .
H12 H 0.5168 0.2186 1.6488 0.042 Uiso 1 1 calc R . .
C13 C 0.5615(2) 0.1975(4) 1.7243(4) 0.0395(17) Uani 1 1 d . . .
H13 H 0.5563 0.1530 1.7361 0.047 Uiso 1 1 calc R . .
C14 C 0.5940(2) 0.2413(3) 1.7533(3) 0.0302(15) Uani 1 1 d . . .
C15 C 0.6261(2) 0.2207(3) 1.8013(3) 0.0281(15) Uani 1 1 d . . .
C16 C 0.6623(2) 0.2586(4) 1.8229(3) 0.0336(16) Uani 1 1 d . . .
C17 C 0.6968(2) 0.2330(4) 1.8689(3) 0.0338(16) Uani 1 1 d . . .
H17 H 0.6976 0.1913 1.8903 0.041 Uiso 1 1 calc R . .
C18 C 0.7268(2) 0.2818(4) 1.8737(3) 0.0340(16) Uani 1 1 d . . .
H18 H 0.7528 0.2798 1.8988 0.041 Uiso 1 1 calc R . .
C19 C 0.7119(2) 0.3380(4) 1.8333(3) 0.0309(15) Uani 1 1 d . . .
C20 C 0.7362(2) 0.3971(3) 1.8222(3) 0.0295(15) Uani 1 1 d . . .
C21 C 0.6622(2) 0.5950(4) 1.6194(4) 0.0340(17) Uani 1 1 d . . .
C22 C 0.6591(2) 0.6558(4) 1.6531(4) 0.045(2) Uani 1 1 d . . .
H22 H 0.6536 0.6555 1.6984 0.054 Uiso 1 1 calc R . .
C23 C 0.6640(3) 0.7166(4) 1.6208(5) 0.055(2) Uani 1 1 d . . .
H23 H 0.6616 0.7569 1.6443 0.066 Uiso 1 1 calc R . .
C24 C 0.6724(2) 0.7177(5) 1.5533(5) 0.058(3) Uani 1 1 d . . .
H24 H 0.6757 0.7583 1.5309 0.069 Uiso 1 1 calc R . .
C25 C 0.6759(2) 0.6577(4) 1.5206(4) 0.046(2) Uani 1 1 d . . .
H25 H 0.6817 0.6577 1.4754 0.056 Uiso 1 1 calc R . .
C26 C 0.6712(2) 0.5979(4) 1.5528(4) 0.0426(19) Uani 1 1 d . . .
H26 H 0.6741 0.5580 1.5291 0.051 Uiso 1 1 calc R . .
C27 C 0.5088(2) 0.3373(4) 1.5828(3) 0.0347(16) Uani 1 1 d . . .
C28 C 0.5154(2) 0.3340(4) 1.5149(4) 0.047(2) Uani 1 1 d . . .
H28 H 0.5432 0.3413 1.4996 0.056 Uiso 1 1 calc R . .
C29 C 0.4815(3) 0.3200(5) 1.4691(4) 0.055(2) Uani 1 1 d . . .
H29 H 0.4866 0.3175 1.4237 0.066 Uiso 1 1 calc R . .
C30 C 0.4404(2) 0.3100(4) 1.4919(4) 0.051(2) Uani 1 1 d . . .
H30 H 0.4174 0.3017 1.4615 0.061 Uiso 1 1 calc R . .
C31 C 0.4327(2) 0.3121(4) 1.5595(4) 0.050(2) Uani 1 1 d . . .
H31 H 0.4048 0.3050 1.5743 0.060 Uiso 1 1 calc R . .
C32 C 0.4674(2) 0.3252(4) 1.6059(4) 0.0389(17) Uani 1 1 d . . .
H32 H 0.4627 0.3256 1.6514 0.047 Uiso 1 1 calc R . .
C33 C 0.6212(2) 0.1500(4) 1.8283(3) 0.0354(17) Uani 1 1 d . . .
C34 C 0.6476(3) 0.0984(4) 1.8089(5) 0.055(2) Uani 1 1 d . . .
H34 H 0.6698 0.1076 1.7800 0.066 Uiso 1 1 calc R . .
C35 C 0.6422(3) 0.0336(4) 1.8309(5) 0.071(3) Uani 1 1 d . . .
H35 H 0.6608 -0.0002 1.8174 0.086 Uiso 1 1 calc R . .
C36 C 0.6091(3) 0.0183(5) 1.8729(5) 0.068(3) Uani 1 1 d . . .
H36 H 0.6047 -0.0259 1.8866 0.081 Uiso 1 1 calc R . .
C37 C 0.5826(3) 0.0700(5) 1.8946(4) 0.056(2) Uani 1 1 d . . .
H37 H 0.5605 0.0608 1.9237 0.067 Uiso 1 1 calc R . .
C38 C 0.5891(2) 0.1349(4) 1.8728(4) 0.0418(19) Uani 1 1 d . . .
H38 H 0.5717 0.1695 1.8882 0.050 Uiso 1 1 calc R . .
C39 C 0.7785(2) 0.4047(3) 1.8625(4) 0.0332(16) Uani 1 1 d . . .
C40 C 0.8175(2) 0.4058(4) 1.8313(4) 0.046(2) Uani 1 1 d . . .
H40 H 0.8177 0.4021 1.7850 0.055 Uiso 1 1 calc R . .
C41 C 0.8572(3) 0.4124(5) 1.8685(5) 0.058(2) Uani 1 1 d . . .
H41 H 0.8833 0.4133 1.8468 0.070 Uiso 1 1 calc R . .
C42 C 0.8572(3) 0.4173(4) 1.9356(5) 0.061(3) Uani 1 1 d . . .
H42 H 0.8834 0.4202 1.9602 0.074 Uiso 1 1 calc R . .
C43 C 0.8185(3) 0.4181(4) 1.9681(4) 0.056(2) Uani 1 1 d . . .
H43 H 0.8184 0.4239 2.0141 0.067 Uiso 1 1 calc R . .
C44 C 0.7798(3) 0.4101(4) 1.9309(4) 0.0431(19) Uani 1 1 d . . .
H44 H 0.7538 0.4082 1.9531 0.052 Uiso 1 1 calc R . .
C45 C 0.6154(2) 0.4580(4) 1.8713(4) 0.046(2) Uani 1 1 d . . .
H45 H 0.6422 0.4398 1.8845 0.055 Uiso 1 1 calc R . .
C46 C 0.5952(2) 0.4994(5) 1.9145(4) 0.055(2) Uani 1 1 d . . .
H46 H 0.6087 0.5109 1.9553 0.066 Uiso 1 1 calc R . .
C47 C 0.5545(3) 0.5239(5) 1.8966(4) 0.063(3) Uani 1 1 d . . .
H47 H 0.5396 0.5515 1.9256 0.075 Uiso 1 1 calc R . .
C48 C 0.5366(3) 0.5072(5) 1.8360(4) 0.060(2) Uani 1 1 d . . .
H48 H 0.5093 0.5238 1.8228 0.072 Uiso 1 1 calc R . .
C49 C 0.5588(2) 0.4653(4) 1.7936(4) 0.047(2) Uani 1 1 d . . .
H49 H 0.5459 0.4532 1.7525 0.056 Uiso 1 1 calc R . .
C71 C 0.5365(5) 0.0512(9) 1.5608(8) 0.136(5) Uiso 0.50 1 d PG . .
C72 C 0.5204(6) 0.0880(8) 1.5062(10) 0.136(5) Uiso 0.50 1 d PG . .
H72A H 0.5286 0.1344 1.5011 0.164 Uiso 0.50 1 d PR . .
C73 C 0.4924(7) 0.0577(11) 1.4591(9) 0.136(5) Uiso 0.50 1 d PG . .
H73A H 0.4813 0.0832 1.4214 0.164 Uiso 0.50 1 d PR . .
C74 C 0.4805(8) -0.0094(11) 1.4665(11) 0.136(5) Uiso 0.50 1 d PG . .
H74A H 0.4611 -0.0303 1.4339 0.164 Uiso 0.50 1 d PR . .
C75 C 0.4966(8) -0.0463(8) 1.5210(12) 0.136(5) Uiso 0.50 1 d PG . .
H75A H 0.4884 -0.0926 1.5262 0.164 Uiso 0.50 1 d PR . .
C76 C 0.5246(7) -0.0160(9) 1.5682(9) 0.136(5) Uiso 0.50 1 d PG . .
H76A H 0.5358 -0.0414 1.6059 0.164 Uiso 0.50 1 d PR . .
C77 C 0.5593(7) 0.0887(13) 1.5987(11) 0.205 Uiso 0.50 1 d PR . .
H77A H 0.5638 0.1335 1.5823 0.205 Uiso 0.50 1 d PR . .
H77B H 0.5440 0.0908 1.6396 0.205 Uiso 0.50 1 d PR . .
H77C H 0.5869 0.0671 1.6069 0.205 Uiso 0.50 1 d PR . .
C101 C 0.6322(8) 0.8348(13) 0.9214(10) 0.091(7) Uiso 0.50 1 d PD . .
C102 C 0.6216(8) 0.7629(11) 0.9003(11) 0.095(7) Uiso 0.50 1 d PD . .
C103 C 0.6513(7) 0.7372(9) 0.8462(11) 0.075(6) Uiso 0.50 1 d PD . .
C104 C 0.6825(7) 0.7896(14) 0.8179(14) 0.110(9) Uiso 0.50 1 d PD . .
C105 C 0.6643(9) 0.8429(14) 0.8652(14) 0.126(10) Uiso 0.50 1 d PD . .
C106 C 0.6368(6) 0.8540(10) 0.9815(9) 0.071(5) Uiso 0.50 1 d PD . .
C107 C 0.6321(7) 0.8081(10) 1.0435(9) 0.086(7) Uiso 0.50 1 d PD . .
C108 C 0.6205(8) 0.7534(10) 1.0221(9) 0.098(8) Uiso 0.50 1 d PD . .
C109 C 0.6164(6) 0.7233(9) 0.9490(9) 0.071(5) Uiso 0.50 1 d PD . .
C110 C 0.6347(8) 0.6507(11) 0.9554(11) 0.104(8) Uiso 0.50 1 d PD . .
C111 C 0.6597(8) 0.6285(13) 0.9140(12) 0.111(9) Uiso 0.50 1 d PD . .
C112 C 0.6638(6) 0.6762(10) 0.8527(10) 0.079(6) Uiso 0.50 1 d PD . .
C113 C 0.7107(7) 0.6575(14) 0.8324(15) 0.112(11) Uiso 0.50 1 d PD . .
C114 C 0.7359(6) 0.6980(9) 0.8123(10) 0.072(6) Uiso 0.50 1 d PD . .
C115 C 0.7216(6) 0.7737(9) 0.8053(10) 0.076(6) Uiso 0.50 1 d PD . .
C116 C 0.7539(7) 0.8283(10) 0.8257(13) 0.104(9) Uiso 0.50 1 d PD . .
C117 C 0.7388(5) 0.8765(10) 0.8561(9) 0.054(4) Uiso 0.50 1 d PD . .
C118 C 0.6925(7) 0.8866(13) 0.8802(11) 0.112(9) Uiso 0.50 1 d PD . .
C119 C 0.6981(5) 0.9201(10) 0.9497(9) 0.064(5) Uiso 0.50 1 d PD . .
C120 C 0.6722(8) 0.9074(14) 0.9931(10) 0.115(10) Uiso 0.50 1 d PD . .
C121 C 0.6846(5) 0.8918(9) 1.0614(9) 0.061(5) Uiso 0.50 1 d PD . .
C122 C 0.6640(6) 0.8371(10) 1.0913(10) 0.079(6) Uiso 0.50 1 d PD . .
C123 C 0.6385(5) 0.6971(7) 1.0600(8) 0.048(4) Uiso 0.50 1 d PD . .
C124 C 0.6485(6) 0.6391(10) 1.0243(10) 0.072(6) Uiso 0.50 1 d PD . .
C125 C 0.6987(7) 0.5898(14) 0.9263(10) 0.098(8) Uiso 0.50 1 d PD . .
C126 C 0.7281(6) 0.6077(10) 0.8783(10) 0.069(5) Uiso 0.50 1 d PD . .
C127 C 0.7813(6) 0.7145(9) 0.8282(11) 0.075(6) Uiso 0.50 1 d PD . .
C128 C 0.7916(6) 0.7837(8) 0.8378(9) 0.063(5) Uiso 0.50 1 d PD . .
C129 C 0.7666(5) 0.9053(8) 0.9078(8) 0.052(4) Uiso 0.50 1 d PD . .
C130 C 0.7434(5) 0.9293(9) 0.9628(8) 0.052(4) Uiso 0.50 1 d PD . .
C131 C 0.6832(6) 0.7929(9) 1.1364(10) 0.075(6) Uiso 0.50 1 d PD . .
C132 C 0.6635(7) 0.7241(9) 1.1147(10) 0.086(7) Uiso 0.50 1 d PD . .
C133 C 0.6859(6) 0.6012(11) 1.0457(9) 0.078(6) Uiso 0.50 1 d PD . .
C134 C 0.7139(5) 0.5726(11) 0.9914(9) 0.077(6) Uiso 0.50 1 d PD . .
C135 C 0.7740(6) 0.6134(12) 0.8901(11) 0.089(7) Uiso 0.50 1 d PD . .
C136 C 0.8054(6) 0.6700(10) 0.8692(10) 0.080(6) Uiso 0.50 1 d PD . .
C137 C 0.8223(6) 0.8156(8) 0.8845(9) 0.059(5) Uiso 0.50 1 d PD . .
C138 C 0.8090(5) 0.8801(8) 0.9196(8) 0.053(4) Uiso 0.50 1 d PD . .
C139 C 0.7613(5) 0.9293(10) 1.0275(8) 0.067(5) Uiso 0.50 1 d PD . .
C140 C 0.7284(5) 0.9094(10) 1.0784(9) 0.059(5) Uiso 0.50 1 d PD . .
C141 C 0.7476(8) 0.8750(14) 1.1346(13) 0.121(10) Uiso 0.50 1 d PD . .
C142 C 0.7228(6) 0.8228(11) 1.1605(11) 0.076(6) Uiso 0.50 1 d PD . .
C143 C 0.6955(6) 0.6792(8) 1.1407(9) 0.062(5) Uiso 0.50 1 d PD . .
C144 C 0.7081(5) 0.6203(8) 1.1062(8) 0.056(5) Uiso 0.50 1 d PD . .
C145 C 0.7593(5) 0.5689(10) 0.9990(9) 0.059(5) Uiso 0.50 1 d PD . .
C146 C 0.7903(6) 0.5865(11) 0.9508(9) 0.081(6) Uiso 0.50 1 d PD . .
C147 C 0.8415(6) 0.7015(9) 0.8988(9) 0.064(5) Uiso 0.50 1 d PD . .
C148 C 0.8516(9) 0.7697(10) 0.9154(14) 0.115(9) Uiso 0.50 1 d PD . .
C149 C 0.8292(6) 0.8893(9) 0.9849(8) 0.057(5) Uiso 0.50 1 d PD . .
C150 C 0.8052(6) 0.9108(12) 1.0401(9) 0.078(6) Uiso 0.50 1 d PD . .
C151 C 0.7445(7) 0.7630(11) 1.1872(16) 0.130(10) Uiso 0.50 1 d PD . .
C152 C 0.7350(6) 0.7041(10) 1.1759(10) 0.064(5) Uiso 0.50 1 d PD . .
C153 C 0.7747(6) 0.6567(11) 1.1644(11) 0.088(7) Uiso 0.50 1 d PD . .
C154 C 0.7539(5) 0.6047(9) 1.1145(10) 0.061(5) Uiso 0.50 1 d PD . .
C155 C 0.7750(6) 0.5805(11) 1.0667(9) 0.077(6) Uiso 0.50 1 d PD . .
C156 C 0.8227(6) 0.6062(11) 1.0591(9) 0.069(5) Uiso 0.50 1 d PD . .
C157 C 0.8308(6) 0.6112(11) 0.9816(9) 0.068(5) Uiso 0.50 1 d PD . .
C158 C 0.8515(9) 0.6558(11) 0.9547(11) 0.122(10) Uiso 0.50 1 d PD . .
C159 C 0.8715(8) 0.7078(11) 1.0064(11) 0.090(7) Uiso 0.50 1 d PD . .
C160 C 0.8721(10) 0.7839(11) 0.9800(13) 0.130(11) Uiso 0.50 1 d PD . .
C161 C 0.8599(6) 0.8372(10) 1.0061(10) 0.068(5) Uiso 0.50 1 d PD . .
C162 C 0.8556(8) 0.8305(13) 1.0845(11) 0.102(8) Uiso 0.50 1 d PD . .
C163 C 0.8162(7) 0.8774(10) 1.1040(9) 0.071(6) Uiso 0.50 1 d PD . .
C164 C 0.7927(8) 0.8567(14) 1.1483(17) 0.125(12) Uiso 0.50 1 d PD . .
C165 C 0.7922(6) 0.7845(10) 1.1811(10) 0.073(6) Uiso 0.50 1 d PD . .
C166 C 0.8259(9) 0.7487(14) 1.1648(16) 0.123(10) Uiso 0.50 1 d PD . .
C167 C 0.8136(8) 0.6724(14) 1.1541(14) 0.109(9) Uiso 0.50 1 d PD . .
C168 C 0.8417(10) 0.6506(14) 1.0948(15) 0.135(11) Uiso 0.50 1 d PD . .
C169 C 0.8697(8) 0.7112(14) 1.0706(11) 0.092(7) Uiso 0.50 1 d PD . .
C170 C 0.8593(11) 0.7732(12) 1.1141(16) 0.149(13) Uiso 0.50 1 d PD . .
C81 C 0.9701(9) 0.2161(9) 1.7577(11) 0.120 Uiso 0.40 1 d PD . .
H81 H 0.9633 0.2545 1.7887 0.180 Uiso 0.10 1 d PR . .
H82 H 0.9645 0.1599 1.7739 0.180 Uiso 0.10 1 d PR . .
Cl2 Cl 0.9494(6) 0.1390(8) 1.7816(9) 0.180 Uiso 0.30 1 d PD . .
Cl1 Cl 0.9589(6) 0.2826(8) 1.8130(9) 0.180 Uiso 0.30 1 d PD . .
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'
Zn Zn 0.2839 1.4301 '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'
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 162.7(2) . . ?
N4 Zn1 N1 88.6(2) . . ?
N2 Zn1 N1 88.9(2) . . ?
N4 Zn1 N3 89.3(2) . . ?
N2 Zn1 N3 88.0(2) . . ?
N1 Zn1 N3 162.6(2) . . ?
N4 Zn1 N5 102.8(2) . . ?
N2 Zn1 N5 94.5(2) . . ?
N1 Zn1 N5 95.2(2) . . ?
N3 Zn1 N5 102.0(2) . . ?
C4 N1 C1 106.9(5) . . ?
C4 N1 Zn1 125.9(4) . . ?
C1 N1 Zn1 127.2(5) . . ?
C9 N2 C6 106.3(5) . . ?
C9 N2 Zn1 127.1(4) . . ?
C6 N2 Zn1 125.3(4) . . ?
C14 N3 C11 106.6(5) . . ?
C14 N3 Zn1 126.0(4) . . ?
C11 N3 Zn1 127.3(4) . . ?
C16 N4 C19 106.4(5) . . ?
C16 N4 Zn1 126.6(4) . . ?
C19 N4 Zn1 127.0(4) . . ?
C49 N5 C45 118.2(6) . . ?
C49 N5 Zn1 120.3(5) . . ?
C45 N5 Zn1 121.5(5) . . ?
N1 C1 C20 125.6(6) . . ?
N1 C1 C2 109.0(6) . . ?
C20 C1 C2 125.4(6) . . ?
C3 C2 C1 108.2(6) . . ?
C2 C3 C4 105.6(6) . . ?
N1 C4 C5 125.4(6) . . ?
N1 C4 C3 110.3(6) . . ?
C5 C4 C3 124.3(6) . . ?
C6 C5 C4 126.7(6) . . ?
C6 C5 C21 115.9(6) . . ?
C4 C5 C21 117.3(6) . . ?
N2 C6 C5 124.9(6) . . ?
N2 C6 C7 109.3(6) . . ?
C5 C6 C7 125.8(6) . . ?
C8 C7 C6 107.2(6) . . ?
C7 C8 C9 107.2(6) . . ?
N2 C9 C10 125.5(6) . . ?
N2 C9 C8 109.8(6) . . ?
C10 C9 C8 124.7(6) . . ?
C11 C10 C9 124.8(6) . . ?
C11 C10 C27 117.9(6) . . ?
C9 C10 C27 117.2(6) . . ?
N3 C11 C10 125.7(6) . . ?
N3 C11 C12 109.4(6) . . ?
C10 C11 C12 124.8(6) . . ?
C13 C12 C11 107.6(6) . . ?
C12 C13 C14 106.4(6) . . ?
N3 C14 C15 125.7(6) . . ?
N3 C14 C13 110.0(6) . . ?
C15 C14 C13 124.0(6) . . ?
C16 C15 C14 125.6(6) . . ?
C16 C15 C33 118.4(6) . . ?
C14 C15 C33 116.0(6) . . ?
N4 C16 C15 126.3(6) . . ?
N4 C16 C17 109.9(6) . . ?
C15 C16 C17 123.8(7) . . ?
C18 C17 C16 105.9(6) . . ?
C17 C18 C19 108.4(6) . . ?
N4 C19 C20 125.7(6) . . ?
N4 C19 C18 109.3(6) . . ?
C20 C19 C18 124.8(6) . . ?
C1 C20 C19 124.9(6) . . ?
C1 C20 C39 118.4(6) . . ?
C19 C20 C39 116.7(6) . . ?
C26 C21 C22 117.2(7) . . ?
C26 C21 C5 121.6(7) . . ?
C22 C21 C5 121.2(7) . . ?
C23 C22 C21 121.4(8) . . ?
C22 C23 C24 119.9(8) . . ?
C25 C24 C23 118.5(8) . . ?
C26 C25 C24 121.3(8) . . ?
C25 C26 C21 121.8(8) . . ?
C28 C27 C32 119.3(6) . . ?
C28 C27 C10 119.5(6) . . ?
C32 C27 C10 121.1(6) . . ?
C27 C28 C29 121.5(7) . . ?
C30 C29 C28 119.0(7) . . ?
C29 C30 C31 121.0(7) . . ?
C30 C31 C32 119.7(7) . . ?
C27 C32 C31 119.5(7) . . ?
C34 C33 C38 117.7(7) . . ?
C34 C33 C15 121.5(7) . . ?
C38 C33 C15 120.8(6) . . ?
C35 C34 C33 121.7(8) . . ?
C34 C35 C36 120.4(8) . . ?
C35 C36 C37 118.9(8) . . ?
C38 C37 C36 119.7(8) . . ?
C37 C38 C33 121.4(8) . . ?
C44 C39 C40 117.4(7) . . ?
C44 C39 C20 122.2(6) . . ?
C40 C39 C20 120.4(6) . . ?
C39 C40 C41 120.9(8) . . ?
C42 C41 C40 120.0(9) . . ?
C41 C42 C43 120.4(8) . . ?
C42 C43 C44 118.9(8) . . ?
C39 C44 C43 122.3(8) . . ?
N5 C45 C46 123.2(7) . . ?
C45 C46 C47 118.7(7) . . ?
C48 C47 C46 118.7(8) . . ?
C47 C48 C49 120.2(7) . . ?
N5 C49 C48 120.9(7) . . ?
C77 C71 C72 109.7 . . ?
C77 C71 C76 130.2 . . ?
C72 C71 C76 120.0 . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C106 C101 C102 124(2) . . ?
C106 C101 C105 128(2) . . ?
C102 C101 C105 91.8(16) . . ?
C109 C102 C101 114(2) . . ?
C109 C102 C103 116(2) . . ?
C101 C102 C103 112.4(16) . . ?
C112 C103 C102 115(2) . . ?
C112 C103 C104 119(2) . . ?
C102 C103 C104 115.9(16) . . ?
C115 C104 C103 121(2) . . ?
C115 C104 C105 131(3) . . ?
C103 C104 C105 89.3(16) . . ?
C118 C105 C101 111(2) . . ?
C118 C105 C104 111(2) . . ?
C101 C105 C104 130(2) . . ?
C101 C106 C120 114.0(19) . . ?
C101 C106 C107 125(2) . . ?
C120 C106 C107 111.8(15) . . ?
C108 C107 C122 140(2) . . ?
C108 C107 C106 106.0(18) . . ?
C122 C107 C106 102.2(15) . . ?
C107 C108 C123 113.7(18) . . ?
C107 C108 C109 133(2) . . ?
C123 C108 C109 102.1(14) . . ?
C102 C109 C110 125.7(19) . . ?
C102 C109 C108 118.1(19) . . ?
C110 C109 C108 105.0(16) . . ?
C111 C110 C124 115(2) . . ?
C111 C110 C109 121(2) . . ?
C124 C110 C109 108.6(18) . . ?
C110 C111 C125 128(2) . . ?
C110 C111 C112 113(2) . . ?
C125 C111 C112 111.4(18) . . ?
C103 C112 C113 118(2) . . ?
C103 C112 C111 129(2) . . ?
C113 C112 C111 99.6(16) . . ?
C114 C113 C126 117(2) . . ?
C114 C113 C112 123(2) . . ?
C126 C113 C112 108.8(17) . . ?
C113 C114 C127 135(2) . . ?
C113 C114 C115 119(2) . . ?
C127 C114 C115 93.9(14) . . ?
C104 C115 C116 113(2) . . ?
C104 C115 C114 119(2) . . ?
C116 C115 C114 118.6(16) . . ?
C117 C116 C128 134(2) . . ?
C117 C116 C115 115.5(19) . . ?
C128 C116 C115 96.9(15) . . ?
C116 C117 C129 116.0(17) . . ?
C116 C117 C118 128.9(19) . . ?
C129 C117 C118 104.8(15) . . ?
C105 C118 C117 118(2) . . ?
C105 C118 C119 124(2) . . ?
C117 C118 C119 105.5(16) . . ?
C120 C119 C130 123.6(18) . . ?
C120 C119 C118 119.8(19) . . ?
C130 C119 C118 107.2(15) . . ?
C119 C120 C121 124(2) . . ?
C119 C120 C106 121(2) . . ?
C121 C120 C106 99.1(15) . . ?
C122 C121 C120 117.6(16) . . ?
C140 C121 C120 112.9(17) . . ?
C131 C122 C121 125.6(17) . . ?
C131 C122 C107 116.1(17) . . ?
C121 C122 C107 109.2(16) . . ?
C124 C123 C132 125.6(15) . . ?
C124 C123 C108 117.0(15) . . ?
C132 C123 C108 107.4(15) . . ?
C123 C124 C133 118.2(16) . . ?
C123 C124 C110 107.2(17) . . ?
C133 C124 C110 125.0(17) . . ?
C126 C125 C134 120.0(19) . . ?
C134 C125 C111 122(2) . . ?
C125 C126 C113 112.4(18) . . ?
C135 C126 C113 113.1(18) . . ?
C136 C127 C128 114.9(16) . . ?
C136 C127 C114 117.9(16) . . ?
C128 C127 C114 116.9(16) . . ?
C127 C128 C137 130.2(16) . . ?
C127 C128 C116 112.9(16) . . ?
C137 C128 C116 109.5(16) . . ?
C138 C129 C130 118.6(14) . . ?
C138 C129 C117 120.2(14) . . ?
C130 C129 C117 113.0(14) . . ?
C139 C130 C129 122.2(14) . . ?
C139 C130 C119 121.5(15) . . ?
C129 C130 C119 109.5(14) . . ?
C122 C131 C142 107.4(17) . . ?
C122 C131 C132 102.8(16) . . ?
C142 C131 C132 141.5(18) . . ?
C143 C132 C123 113.3(16) . . ?
C143 C132 C131 101.1(14) . . ?
C123 C132 C131 138.1(17) . . ?
C144 C133 C124 118.2(17) . . ?
C144 C133 C134 116.2(15) . . ?
C124 C133 C134 116.9(16) . . ?
C145 C134 C125 114.0(18) . . ?
C145 C134 C133 122.1(16) . . ?
C125 C134 C133 113.2(17) . . ?
C146 C135 C126 115.6(18) . . ?
C146 C135 C136 107.6(16) . . ?
C126 C135 C136 129.6(18) . . ?
C147 C136 C127 111.4(17) . . ?
C147 C136 C135 135.1(18) . . ?
C127 C136 C135 107.1(16) . . ?
C148 C137 C128 113.1(16) . . ?
C148 C137 C138 121.2(16) . . ?
C128 C137 C138 119.0(15) . . ?
C129 C138 C149 118.3(14) . . ?
C129 C138 C137 118.9(14) . . ?
C149 C138 C137 114.3(13) . . ?
C130 C139 C150 120.5(16) . . ?
C130 C139 C140 112.3(15) . . ?
C150 C139 C140 118.1(15) . . ?
C121 C140 C141 115.7(18) . . ?
C121 C140 C139 123.6(16) . . ?
C141 C140 C139 112.9(16) . . ?
C142 C141 C140 115(2) . . ?
C142 C141 C164 106.0(18) . . ?
C140 C141 C164 129(2) . . ?
C141 C142 C131 131(2) . . ?
C141 C142 C151 119.3(18) . . ?
C131 C142 C151 99.3(18) . . ?
C132 C143 C144 122.7(17) . . ?
C132 C143 C152 121.1(16) . . ?
C144 C143 C152 106.0(14) . . ?
C143 C144 C133 120.2(16) . . ?
C143 C144 C154 113.8(14) . . ?
C133 C144 C154 118.5(15) . . ?
C134 C145 C146 127.2(17) . . ?
C134 C145 C155 113.0(16) . . ?
C146 C145 C155 112.9(15) . . ?
C135 C146 C157 120.8(17) . . ?
C145 C146 C157 112.3(16) . . ?
C136 C147 C148 133.6(19) . . ?
C136 C147 C158 100.9(17) . . ?
C148 C147 C158 111.9(17) . . ?
C137 C148 C147 112.5(19) . . ?
C137 C148 C160 121(2) . . ?
C147 C148 C160 118.4(19) . . ?
C150 C149 C138 121.8(16) . . ?
C150 C149 C161 109.8(15) . . ?
C138 C149 C161 115.5(15) . . ?
C139 C150 C149 117.5(17) . . ?
C139 C150 C163 117.2(16) . . ?
C149 C150 C163 115.7(16) . . ?
C152 C151 C142 127(2) . . ?
C152 C151 C165 118(2) . . ?
C142 C151 C165 99.9(16) . . ?
C151 C152 C143 127(2) . . ?
C151 C152 C153 114.6(19) . . ?
C143 C152 C153 111.2(14) . . ?
C167 C153 C154 115(2) . . ?
C167 C153 C152 129(2) . . ?
C154 C153 C152 101.0(14) . . ?
C155 C154 C144 121.2(19) . . ?
C155 C154 C153 121.7(17) . . ?
C144 C154 C153 107.8(14) . . ?
C154 C155 C145 127.3(19) . . ?
C154 C155 C156 117.2(17) . . ?
C145 C155 C156 104.0(14) . . ?
C168 C156 C155 126(2) . . ?
C168 C156 C157 115(2) . . ?
C155 C156 C157 107.4(14) . . ?
C158 C157 C146 121(2) . . ?
C158 C157 C156 125.4(19) . . ?
C146 C157 C156 103.3(15) . . ?
C157 C158 C147 133(2) . . ?
C157 C158 C159 112(2) . . ?
C147 C158 C159 99.4(16) . . ?
C169 C159 C158 131(2) . . ?
C169 C159 C160 106(2) . . ?
C158 C159 C160 114.2(17) . . ?
C161 C160 C148 114(2) . . ?
C161 C160 C159 131(2) . . ?
C148 C160 C159 96.0(17) . . ?
C160 C161 C149 133(2) . . ?
C160 C161 C162 112(2) . . ?
C149 C161 C162 105.7(15) . . ?
C170 C162 C161 121(2) . . ?
C170 C162 C163 117(2) . . ?
C161 C162 C163 106.8(16) . . ?
C164 C163 C150 131(2) . . ?
C164 C163 C162 117(2) . . ?
C163 C164 C141 111(2) . . ?
C163 C164 C165 128(2) . . ?
C141 C164 C165 106.5(19) . . ?
C166 C165 C151 130(2) . . ?
C166 C165 C164 112(2) . . ?
C151 C165 C164 108.0(17) . . ?
C165 C166 C170 123(3) . . ?
C165 C166 C167 112(3) . . ?
C170 C166 C167 112.0(19) . . ?
C153 C167 C168 128(3) . . ?
C153 C167 C166 116(3) . . ?
C168 C167 C166 103.6(18) . . ?
C156 C168 C167 112(3) . . ?
C156 C168 C169 127(3) . . ?
C167 C168 C169 110.6(18) . . ?
C159 C169 C170 128(3) . . ?
C159 C169 C168 108(3) . . ?
C170 C169 C168 107.8(18) . . ?
C162 C170 C169 117(3) . . ?
C162 C170 C166 122(3) . . ?
C169 C170 C166 106.0(19) . . ?
Cl2 C81 Cl1 113.8(12) . . ?
Cl2 C81 C81 114.8(13) . 2_758 ?
Cl1 C81 C81 108.6(17) . 2_758 ?
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 2.059(5) . ?
Zn1 N2 2.071(5) . ?
Zn1 N1 2.081(5) . ?
Zn1 N3 2.090(5) . ?
Zn1 N5 2.133(6) . ?
N1 C4 1.365(8) . ?
N1 C1 1.370(8) . ?
N2 C9 1.370(8) . ?
N2 C6 1.379(8) . ?
N3 C14 1.361(8) . ?
N3 C11 1.374(8) . ?
N4 C16 1.362(9) . ?
N4 C19 1.380(8) . ?
N5 C49 1.336(9) . ?
N5 C45 1.338(9) . ?
C1 C20 1.403(9) . ?
C1 C2 1.452(9) . ?
C2 C3 1.349(9) . ?
C3 C4 1.460(9) . ?
C4 C5 1.399(9) . ?
C5 C6 1.393(9) . ?
C5 C21 1.511(10) . ?
C6 C7 1.438(9) . ?
C7 C8 1.349(10) . ?
C8 C9 1.433(9) . ?
C9 C10 1.425(9) . ?
C10 C11 1.399(9) . ?
C10 C27 1.492(9) . ?
C11 C12 1.420(10) . ?
C12 C13 1.357(9) . ?
C13 C14 1.430(9) . ?
C14 C15 1.410(9) . ?
C15 C16 1.399(9) . ?
C15 C33 1.510(10) . ?
C16 C17 1.469(9) . ?
C17 C18 1.339(10) . ?
C18 C19 1.440(9) . ?
C19 C20 1.414(9) . ?
C20 C39 1.510(9) . ?
C21 C26 1.375(10) . ?
C21 C22 1.386(10) . ?
C22 C23 1.379(11) . ?
C23 C24 1.387(12) . ?
C24 C25 1.364(12) . ?
C25 C26 1.359(11) . ?
C27 C28 1.386(10) . ?
C27 C32 1.392(9) . ?
C28 C29 1.389(10) . ?
C29 C30 1.377(11) . ?
C30 C31 1.385(11) . ?
C31 C32 1.411(10) . ?
C33 C34 1.373(10) . ?
C33 C38 1.389(10) . ?
C34 C35 1.370(11) . ?
C35 C36 1.378(12) . ?
C36 C37 1.391(12) . ?
C37 C38 1.377(11) . ?
C39 C44 1.374(10) . ?
C39 C40 1.375(10) . ?
C40 C41 1.412(10) . ?
C41 C42 1.348(12) . ?
C42 C43 1.376(13) . ?
C43 C44 1.390(10) . ?
C45 C46 1.358(10) . ?
C46 C47 1.378(11) . ?
C47 C48 1.355(11) . ?
C48 C49 1.387(11) . ?
C71 C77 1.2569 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C101 C106 1.266(15) . ?
C101 C102 1.518(15) . ?
C101 C105 1.535(16) . ?
C102 C109 1.267(15) . ?
C102 C103 1.533(15) . ?
C103 C112 1.275(15) . ?
C103 C104 1.536(16) . ?
C104 C115 1.276(15) . ?
C104 C105 1.540(15) . ?
C105 C118 1.254(16) . ?
C106 C120 1.528(15) . ?
C106 C107 1.553(14) . ?
C107 C108 1.215(16) . ?
C107 C122 1.460(14) . ?
C108 C123 1.447(14) . ?
C108 C109 1.582(14) . ?
C109 C110 1.548(15) . ?
C110 C111 1.232(17) . ?
C110 C124 1.446(15) . ?
C111 C125 1.437(15) . ?
C111 C112 1.560(15) . ?
C112 C113 1.560(15) . ?
C113 C114 1.197(17) . ?
C113 C126 1.437(15) . ?
C114 C127 1.456(14) . ?
C114 C115 1.568(14) . ?
C115 C116 1.514(14) . ?
C116 C117 1.234(17) . ?
C116 C128 1.470(14) . ?
C117 C129 1.435(14) . ?
C117 C118 1.536(15) . ?
C118 C119 1.546(15) . ?
C119 C120 1.229(17) . ?
C119 C130 1.421(14) . ?
C120 C121 1.440(14) . ?
C121 C122 1.402(15) . ?
C121 C140 1.419(13) . ?
C122 C131 1.376(14) . ?
C123 C124 1.394(15) . ?
C123 C132 1.420(14) . ?
C124 C133 1.425(14) . ?
C125 C126 1.393(15) . ?
C125 C134 1.409(14) . ?
C126 C135 1.425(14) . ?
C127 C136 1.398(14) . ?
C127 C128 1.418(15) . ?
C128 C137 1.448(14) . ?
C129 C138 1.408(13) . ?
C129 C130 1.419(14) . ?
C130 C139 1.388(13) . ?
C131 C142 1.420(14) . ?
C131 C132 1.548(17) . ?
C132 C143 1.413(14) . ?
C133 C144 1.419(14) . ?
C133 C134 1.524(17) . ?
C134 C145 1.400(14) . ?
C135 C146 1.404(14) . ?
C135 C136 1.550(17) . ?
C136 C147 1.388(14) . ?
C137 C148 1.407(14) . ?
C137 C138 1.524(16) . ?
C138 C149 1.438(14) . ?
C139 C150 1.414(14) . ?
C139 C140 1.518(16) . ?
C140 C141 1.425(14) . ?
C141 C142 1.399(16) . ?
C141 C164 1.449(15) . ?
C142 C151 1.453(15) . ?
C143 C144 1.418(14) . ?
C143 C152 1.466(14) . ?
C144 C154 1.446(14) . ?
C145 C146 1.427(15) . ?
C145 C155 1.441(14) . ?
C146 C157 1.452(14) . ?
C147 C148 1.424(16) . ?
C147 C158 1.462(14) . ?
C148 C160 1.445(15) . ?
C149 C150 1.420(15) . ?
C149 C161 1.451(14) . ?
C150 C163 1.470(14) . ?
C151 C152 1.222(16) . ?
C151 C165 1.536(15) . ?
C152 C153 1.565(15) . ?
C153 C167 1.264(16) . ?
C153 C154 1.556(15) . ?
C154 C155 1.272(15) . ?
C155 C156 1.566(14) . ?
C156 C168 1.263(16) . ?
C156 C157 1.586(15) . ?
C157 C158 1.226(16) . ?
C158 C159 1.571(15) . ?
C159 C169 1.291(15) . ?
C159 C160 1.598(15) . ?
C160 C161 1.243(16) . ?
C161 C162 1.588(15) . ?
C162 C170 1.284(16) . ?
C162 C163 1.590(15) . ?
C163 C164 1.237(17) . ?
C164 C165 1.575(15) . ?
C165 C166 1.308(16) . ?
C166 C170 1.552(16) . ?
C166 C167 1.569(16) . ?
C167 C168 1.557(16) . ?
C168 C169 1.566(16) . ?
C169 C170 1.547(16) . ?
C81 Cl2 1.730(10) . ?
C81 Cl1 1.764(10) . ?
C81 C81 1.88(5) 2_758 ?
