#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:23:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180296 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/10/7151001.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_7151001
loop_
_publ_author_name
'Coquière, David'
'Marrot, Jérôme'
'Reinaud, Olivia'
_publ_section_title
;
 Spectacular induced-fit process for guest binding by a calix[6]arene
 Zn(ii) funnel complex
;
_journal_issue                   21
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3930
_journal_page_last               3934
_journal_paper_doi               10.1039/b809699f
_journal_volume                  6
_journal_year                    2008
_chemical_formula_sum            'C79 H96 Cl2 N10 O14 Zn'
_chemical_formula_weight         1545.93
_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                 114.988(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.874(3)
_cell_length_b                   25.382(4)
_cell_length_c                   23.188(3)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.74
_cell_measurement_theta_min      2.27
_cell_volume                     10602(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_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      100(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  '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  0.1614
_diffrn_reflns_av_sigmaI/netI    0.1105
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            284267
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         18776
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.1406
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1900P)²+58.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3437
_refine_ls_wR_factor_ref         0.3715
_reflns_number_gt                9992
_reflns_number_total             18776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809699f.txt
_cod_data_source_block           3benzyl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7151001
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 0.679085(19) 0.030097(13) 0.124687(15) 0.02519(10) Uani 1 1 d . . .
N1 N 0.62238(14) 0.05629(9) 0.17228(10) 0.0264(7) Uani 1 1 d . . .
C2 C 0.55352(14) 0.07868(11) 0.14303(12) 0.0219(8) Uani 1 1 d . . .
H2 H 0.5275 0.0851 0.0987 0.026 Uiso 1 1 calc R . .
C3 C 0.52836(17) 0.09028(12) 0.18787(14) 0.0300(10) Uani 1 1 d . . .
H3 H 0.4828 0.1070 0.1810 0.036 Uiso 1 1 calc R . .
N4 N 0.58179(14) 0.07305(10) 0.24494(11) 0.0291(8) Uani 1 1 d . . .
C5 C 0.63631(15) 0.05425(11) 0.23306(11) 0.0204(8) Uani 1 1 d . . .
C6 C 0.70784(15) 0.03067(12) 0.28370(12) 0.0224(8) Uani 1 1 d . . .
H6A H 0.6997 0.0207 0.3215 0.027 Uiso 1 1 calc R . .
H6B H 0.7209 -0.0016 0.2667 0.027 Uiso 1 1 calc R . .
O7 O 0.76763(10) 0.06743(8) 0.30189(8) 0.0271(6) Uani 1 1 d . . .
C8 C 0.79165(15) 0.09072(11) 0.36225(11) 0.0200(8) Uani 1 1 d . . .
C9 C 0.83672(15) 0.06018(11) 0.41557(11) 0.0212(8) Uani 1 1 d . . .
C10 C 0.86180(15) 0.08479(12) 0.47535(12) 0.0230(8) Uani 1 1 d . . .
H10 H 0.8933 0.0657 0.5121 0.028 Uiso 1 1 calc R . .
C11 C 0.84206(16) 0.13641(12) 0.48280(12) 0.0257(9) Uani 1 1 d . . .
C12 C 0.79817(16) 0.16502(11) 0.42758(12) 0.0238(8) Uani 1 1 d . . .
H12 H 0.7855 0.2005 0.4315 0.029 Uiso 1 1 calc R . .
C13 C 0.77278(15) 0.14220(11) 0.36707(12) 0.0213(8) Uani 1 1 d . . .
C14 C 0.72136(15) 0.17334(12) 0.30971(13) 0.0241(9) Uani 1 1 d . . .
H14A H 0.6946 0.1993 0.3241 0.029 Uiso 1 1 calc R . .
H14B H 0.6838 0.1488 0.2802 0.029 Uiso 1 1 calc R . .
C15 C 0.75693(15) 0.20264(11) 0.27250(11) 0.0229(8) Uani 1 1 d . . .
C16 C 0.82760(15) 0.22149(11) 0.30019(12) 0.0236(8) Uani 1 1 d . . .
H16 H 0.8573 0.2142 0.3438 0.028 Uiso 1 1 calc R . .
C17 C 0.85766(15) 0.25133(12) 0.26604(13) 0.0238(8) Uani 1 1 d . . .
C18 C 0.81179(15) 0.26178(12) 0.19979(12) 0.0247(8) Uani 1 1 d . . .
H18 H 0.8309 0.2820 0.1756 0.030 Uiso 1 1 calc R . .
C19 C 0.74066(17) 0.24262(11) 0.17148(12) 0.0264(9) Uani 1 1 d . . .
C20 C 0.71260(17) 0.21309(11) 0.20682(12) 0.0269(9) Uani 1 1 d . . .
C21 C 0.69161(16) 0.25641(12) 0.10195(12) 0.0264(9) Uani 1 1 d . . .
H21A H 0.6451 0.2358 0.0880 0.032 Uiso 1 1 calc R . .
H21B H 0.6782 0.2941 0.0997 0.032 Uiso 1 1 calc R . .
C22 C 0.72557(17) 0.24645(11) 0.05519(12) 0.0259(9) Uani 1 1 d . . .
C23 C 0.75048(18) 0.28918(13) 0.03107(14) 0.0328(10) Uani 1 1 d . . .
H23 H 0.7475 0.3238 0.0453 0.039 Uiso 1 1 calc R . .
C24 C 0.77910(19) 0.28166(13) -0.01285(15) 0.0386(11) Uani 1 1 d . . .
C25 C 0.7837(2) 0.23173(13) -0.03275(14) 0.0395(11) Uani 1 1 d . . .
H25 H 0.8048 0.2267 -0.0622 0.047 Uiso 1 1 calc R . .
C26 C 0.75814(19) 0.18719(13) -0.01104(14) 0.0360(10) Uani 1 1 d . . .
C27 C 0.73049(18) 0.19633(11) 0.03323(13) 0.0276(9) Uani 1 1 d . . .
O28 O 0.70936(12) 0.15212(8) 0.05867(9) 0.0312(7) Uani 1 1 d . . .
C29 C 0.62964(19) 0.14352(12) 0.03530(15) 0.0370(11) Uani 1 1 d . . .
H29A H 0.6024 0.1721 0.0055 0.044 Uiso 1 1 calc R . .
H29B H 0.6154 0.1440 0.0714 0.044 Uiso 1 1 calc R . .
C30 C 0.60980(19) 0.09197(12) 0.00225(14) 0.0353(10) Uani 1 1 d . . .
N31 N 0.57370(16) 0.08448(11) -0.06074(12) 0.0419(9) Uani 1 1 d . . .
C32 C 0.55813(18) 0.03155(12) -0.07276(13) 0.0332(10) Uani 1 1 d . . .
H32 H 0.5326 0.0151 -0.1130 0.040 Uiso 1 1 calc R . .
C33 C 0.58737(16) 0.00764(13) -0.01416(13) 0.0272(9) Uani 1 1 d . . .
H33 H 0.5863 -0.0291 -0.0069 0.033 Uiso 1 1 calc R . .
N34 N 0.61879(13) 0.04571(10) 0.03295(11) 0.0283(7) Uani 1 1 d . . .
N35 N 0.68714(12) -0.04803(9) 0.13691(9) 0.0212(7) Uani 1 1 d . . .
C36 C 0.65571(15) -0.07543(11) 0.17113(12) 0.0226(8) Uani 1 1 d . . .
H36 H 0.6226 -0.0611 0.1869 0.027 Uiso 1 1 calc R . .
C37 C 0.67989(16) -0.12578(12) 0.17832(13) 0.0280(9) Uani 1 1 d . . .
H37 H 0.6659 -0.1533 0.1988 0.034 Uiso 1 1 calc R . .
N38 N 0.72767(13) -0.12973(9) 0.15104(10) 0.0240(7) Uani 1 1 d . . .
C39 C 0.73185(16) -0.08195(12) 0.12597(12) 0.0262(9) Uani 1 1 d . . .
C40 C 0.77593(16) -0.06912(11) 0.08950(12) 0.0254(8) Uani 1 1 d . . .
H40A H 0.7887 -0.1019 0.0732 0.030 Uiso 1 1 calc R . .
H40B H 0.7464 -0.0465 0.0527 0.030 Uiso 1 1 calc R . .
O41 O 0.84358(11) -0.04179(8) 0.13104(9) 0.0294(6) Uani 1 1 d . . .
C42 C 0.91226(15) -0.06609(12) 0.14415(12) 0.0284(8) Uani 1 1 d . . .
C43 C 0.95063(16) -0.08794(12) 0.20184(13) 0.0286(9) Uani 1 1 d . . .
C44 C 1.02107(16) -0.10950(14) 0.21513(13) 0.0344(10) Uani 1 1 d . . .
H44 H 1.0485 -0.1257 0.2552 0.041 Uiso 1 1 calc R . .
C45 C 1.05163(18) -0.10753(15) 0.17037(14) 0.0409(11) Uani 1 1 d . . .
C46 C 1.00663(17) -0.08708(15) 0.11041(14) 0.0381(10) Uani 1 1 d . . .
H46 H 1.0240 -0.0885 0.0780 0.046 Uiso 1 1 calc R . .
C47 C 0.93805(18) -0.06487(14) 0.09627(14) 0.0365(10) Uani 1 1 d . . .
C48 C 0.89199(19) -0.04192(13) 0.03090(14) 0.0356(10) Uani 1 1 d . . .
H48A H 0.8395 -0.0523 0.0171 0.043 Uiso 1 1 calc R . .
H48B H 0.9094 -0.0567 0.0001 0.043 Uiso 1 1 calc R . .
C49 C 0.89712(15) 0.01764(13) 0.03050(14) 0.0332(9) Uani 1 1 d . . .
C50 C 0.96346(18) 0.04418(13) 0.04963(14) 0.0333(7) Uani 1 1 d . . .
H50 H 1.0084 0.0247 0.0680 0.040 Uiso 1 1 calc R . .
C51 C 0.96716(17) 0.10045(16) 0.04286(17) 0.0505(11) Uani 1 1 d . . .
C52 C 0.90378(18) 0.12706(14) 0.01966(15) 0.0452(10) Uani 1 1 d . . .
H52 H 0.9055 0.1644 0.0182 0.054 Uiso 1 1 calc R . .
C53 C 0.83234(18) 0.10160(13) -0.00350(12) 0.0315(9) Uani 1 1 d . . .
C54 C 0.82947(16) 0.04800(13) 0.00103(12) 0.0290(9) Uani 1 1 d . . .
C55 C 0.7595(2) 0.13220(12) -0.03598(13) 0.0379(11) Uani 1 1 d . . .
H55A H 0.7474 0.1349 -0.0819 0.046 Uiso 1 1 calc R . .
H55B H 0.7195 0.1114 -0.0320 0.046 Uiso 1 1 calc R . .
C56 C 0.92053(17) -0.09360(13) 0.25154(12) 0.0299(9) Uani 1 1 d . . .
H56A H 0.8658 -0.0956 0.2289 0.036 Uiso 1 1 calc R . .
H56B H 0.9379 -0.1279 0.2730 0.036 Uiso 1 1 calc R . .
C57 C 0.93909(17) -0.05208(15) 0.30260(13) 0.0360(10) Uani 1 1 d . . .
C58 C 1.00954(15) -0.02831(12) 0.32793(13) 0.0272(8) Uani 1 1 d . . .
H58 H 1.0432 -0.0353 0.3095 0.033 Uiso 1 1 calc R . .
C59 C 1.03025(15) 0.00561(12) 0.38022(13) 0.0264(9) Uani 1 1 d . . .
C60 C 0.97841(17) 0.01685(13) 0.40563(14) 0.0326(10) Uani 1 1 d . . .
H60 H 0.9917 0.0403 0.4407 0.039 Uiso 1 1 calc R . .
C61 C 0.90831(17) -0.00600(11) 0.37996(12) 0.0272(9) Uani 1 1 d . . .
C62 C 0.88950(17) -0.04128(13) 0.32910(14) 0.0333(7) Uani 1 1 d . . .
C63 C 0.57760(18) 0.07719(14) 0.30664(13) 0.0376(10) Uani 1 1 d . . .
H63A H 0.5476 0.1079 0.3063 0.056 Uiso 1 1 calc R . .
H63B H 0.6277 0.0812 0.3406 0.056 Uiso 1 1 calc R . .
H63C H 0.5547 0.0453 0.3141 0.056 Uiso 1 1 calc R . .
C64 C 0.5513(2) 0.12408(16) -0.11162(16) 0.0687(17) Uani 1 1 d . . .
H64A H 0.5019 0.1376 -0.1197 0.103 Uiso 1 1 calc R . .
H64B H 0.5498 0.1079 -0.1505 0.103 Uiso 1 1 calc R . .
H64C H 0.5871 0.1531 -0.0986 0.103 Uiso 1 1 calc R . .
C65 C 0.85639(17) 0.00406(12) 0.41067(13) 0.0280(9) Uani 1 1 d . . .
H65A H 0.8098 -0.0155 0.3864 0.034 Uiso 1 1 calc R . .
H65B H 0.8790 -0.0110 0.4541 0.034 Uiso 1 1 calc R . .
C66 C 0.8672(2) 0.15818(13) 0.55041(13) 0.0387(11) Uani 1 1 d . . .
C67 C 0.8358(3) 0.21386(15) 0.54968(16) 0.0723(16) Uani 1 1 d . . .
H67A H 0.8597 0.2389 0.5319 0.108 Uiso 1 1 calc R . .
H67B H 0.8458 0.2244 0.5932 0.108 Uiso 1 1 calc R . .
H67C H 0.7821 0.2138 0.5234 0.108 Uiso 1 1 calc R . .
C68 C 0.8349(2) 0.12171(14) 0.58595(13) 0.0424(11) Uani 1 1 d . . .
H68A H 0.7810 0.1268 0.5689 0.064 Uiso 1 1 calc R . .
H68B H 0.8576 0.1303 0.6314 0.064 Uiso 1 1 calc R . .
H68C H 0.8455 0.0849 0.5801 0.064 Uiso 1 1 calc R . .
C69 C 0.9522(2) 0.15997(17) 0.58525(15) 0.0577(14) Uani 1 1 d . . .
H69A H 0.9723 0.1246 0.5864 0.087 Uiso 1 1 calc R . .
H69B H 0.9668 0.1726 0.6288 0.087 Uiso 1 1 calc R . .
H69C H 0.9717 0.1839 0.5628 0.087 Uiso 1 1 calc R . .
N70 N 1.10140(15) 0.02652(12) 0.40867(14) 0.0451(9) Uani 1 1 d . . .
H70A H 1.1342 0.0185 0.3938 0.054 Uiso 1 1 calc R . .
H70B H 1.1137 0.0478 0.4415 0.054 Uiso 1 1 calc R . .
C71 C 0.8006(2) 0.33039(14) -0.04200(16) 0.0541(13) Uani 1 1 d . . .
C72 C 0.8536(3) 0.3661(2) 0.0124(3) 0.121(2) Uani 1 1 d . . .
H72A H 0.8726 0.3465 0.0526 0.181 Uiso 1 1 calc R . .
H72B H 0.8266 0.3973 0.0160 0.181 Uiso 1 1 calc R . .
H72C H 0.8953 0.3770 0.0030 0.181 Uiso 1 1 calc R . .
C73 C 0.8378(3) 0.3154(2) -0.0831(2) 0.0959(18) Uani 1 1 d . . .
H73A H 0.8032 0.2952 -0.1197 0.144 Uiso 1 1 calc R . .
H73B H 0.8814 0.2937 -0.0587 0.144 Uiso 1 1 calc R . .
H73C H 0.8533 0.3472 -0.0981 0.144 Uiso 1 1 calc R . .
C74 C 0.7291(3) 0.3621(2) -0.0807(3) 0.108(2) Uani 1 1 d . . .
H74A H 0.7395 0.3888 -0.1064 0.162 Uiso 1 1 calc R . .
H74B H 0.7120 0.3794 -0.0515 0.162 Uiso 1 1 calc R . .
H74C H 0.6904 0.3382 -0.1087 0.162 Uiso 1 1 calc R . .
C75 C 1.1282(2) -0.13162(19) 0.18268(15) 0.0545(13) Uani 1 1 d . . .
C76 C 1.1160(2) -0.18052(16) 0.14256(18) 0.0649(14) Uani 1 1 d . . .
H76A H 1.1618 -0.2014 0.1583 0.097 Uiso 1 1 calc R . .
H76B H 1.1024 -0.1704 0.0982 0.097 Uiso 1 1 calc R . .
H76C H 1.0760 -0.2015 0.1451 0.097 Uiso 1 1 calc R . .
C77 C 1.1715(2) -0.1438(2) 0.25265(17) 0.0650(15) Uani 1 1 d . . .
H77A H 1.1527 -0.1764 0.2631 0.097 Uiso 1 1 calc R . .
H77B H 1.1658 -0.1147 0.2781 0.097 Uiso 1 1 calc R . .
H77C H 1.2242 -0.1481 0.2621 0.097 Uiso 1 1 calc R . .
C78 C 1.1719(2) -0.09129(18) 0.1675(2) 0.0602(15) Uani 1 1 d . . .
H78A H 1.2220 -0.1047 0.1784 0.090 Uiso 1 1 calc R . .
H78B H 1.1749 -0.0593 0.1921 0.090 Uiso 1 1 calc R . .
H78C H 1.1477 -0.0831 0.1220 0.090 Uiso 1 1 calc R . .
O79 O 0.82032(10) -0.06398(7) 0.30289(8) 0.0236(6) Uani 1 1 d . . .
C80 C 0.81710(16) -0.11349(12) 0.33301(13) 0.0280(9) Uani 1 1 d . . .
H80A H 0.8433 -0.1408 0.3206 0.042 Uiso 1 1 calc R . .
H80B H 0.7651 -0.1239 0.3194 0.042 Uiso 1 1 calc R . .
H80C H 0.8407 -0.1092 0.3793 0.042 Uiso 1 1 calc R . .
C81 C 0.76838(18) -0.17754(13) 0.14785(15) 0.0369(11) Uani 1 1 d . . .
H81A H 0.7567 -0.2065 0.1701 0.055 Uiso 1 1 calc R . .
H81B H 0.8219 -0.1706 0.1681 0.055 Uiso 1 1 calc R . .
H81C H 0.7536 -0.1873 0.1032 0.055 Uiso 1 1 calc R . .
O82 O 0.64066(11) 0.19411(8) 0.17840(9) 0.0292(6) Uani 1 1 d . . .
C83 C 0.58753(16) 0.22933(14) 0.18307(15) 0.0348(10) Uani 1 1 d . . .
H83A H 0.5969 0.2335 0.2278 0.052 Uiso 1 1 calc R . .
H83B H 0.5375 0.2151 0.1591 0.052 Uiso 1 1 calc R . .
H83C H 0.5916 0.2637 0.1655 0.052 Uiso 1 1 calc R . .
N84 N 0.93078(14) 0.27100(11) 0.29480(12) 0.0334(8) Uani 1 1 d . . .
H84A H 0.9588 0.2646 0.3352 0.040 Uiso 1 1 calc R . .
H84B H 0.9484 0.2897 0.2723 0.040 Uiso 1 1 calc R . .
N86 N 1.03145(17) 0.12500(14) 0.05854(17) 0.0664(12) Uani 1 1 d . . .
H86A H 1.0324 0.1593 0.0536 0.080 Uiso 1 1 calc R . .
H86B H 1.0732 0.1070 0.0739 0.080 Uiso 1 1 calc R . .
O87 O 0.76087(11) 0.02272(8) -0.01864(9) 0.0290(6) Uani 1 1 d . . .
C88 C 0.7313(2) 0.00649(14) -0.08433(14) 0.0410(11) Uani 1 1 d . . .
H88A H 0.7291 0.0369 -0.1111 0.061 Uiso 1 1 calc R . .
H88B H 0.6812 -0.0078 -0.0971 0.061 Uiso 1 1 calc R . .
H88C H 0.7634 -0.0207 -0.0895 0.061 Uiso 1 1 calc R . .
N89 N 0.7785(2) 0.06070(14) 0.13820(14) 0.0620(13) Uani 1 1 d D . .
H89A H 0.8006 0.0388 0.1197 0.074 Uiso 1 1 calc R . .
H89B H 0.7710 0.0928 0.1180 0.074 Uiso 1 1 calc R . .
C90 C 0.8274(3) 0.0676(3) 0.2036(3) 0.106(2) Uiso 1 1 d D . .
H90A H 0.8425 0.0324 0.2230 0.128 Uiso 1 1 calc R . .
H90B H 0.7994 0.0848 0.2250 0.128 Uiso 1 1 calc R . .
C91 C 0.89800(15) 0.10008(11) 0.21774(14) 0.0831(11) Uiso 1 1 d GD . .
C92 C 0.93979(18) 0.11185(16) 0.28159(14) 0.1227(17) Uiso 1 1 d G . .
H92 H 0.9216 0.1029 0.3122 0.147 Uiso 1 1 calc R . .
C93 C 1.00818(19) 0.13667(19) 0.30063(19) 0.104(2) Uiso 1 1 d G . .
H93 H 1.0367 0.1447 0.3443 0.125 Uiso 1 1 calc R . .
C94 C 1.03477(18) 0.14972(18) 0.2558(3) 0.133(3) Uiso 1 1 d G . .
H94 H 1.0815 0.1667 0.2689 0.160 Uiso 1 1 calc R . .
C95 C 0.9930(2) 0.13795(17) 0.1920(2) 0.0831(11) Uiso 1 1 d G . .
H95 H 1.0112 0.1469 0.1614 0.100 Uiso 1 1 calc R . .
C96 C 0.9246(2) 0.11313(15) 0.17294(16) 0.1227(17) Uiso 1 1 d G . .
H96 H 0.8960 0.1051 0.1293 0.147 Uiso 1 1 calc R . .
Cl1A Cl 0.56502(9) 0.82698(5) 1.01350(6) 0.1736(6) Uani 1 1 d D . .
O1A O 0.5581(3) 0.79970(17) 1.06414(14) 0.627(11) Uani 1 1 d D . .
O2A O 0.55008(16) 0.87923(10) 1.01426(12) 0.0603(10) Uani 1 1 d D . .
O3A O 0.51452(19) 0.80211(14) 0.95613(15) 0.1134(14) Uani 1 1 d D . .
O4A O 0.6472(4) 0.8168(3) 1.0294(3) 0.428(6) Uani 1 1 d D . .
Cl1B Cl 0.42762(5) 0.08097(3) 0.70098(4) 0.0461(3) Uani 1 1 d . . .
O1B O 0.45576(16) 0.04611(11) 0.75573(11) 0.0597(9) Uani 1 1 d . . .
O2B O 0.4424(5) 0.13007(15) 0.7198(2) 0.215(4) Uani 1 1 d . . .
O3B O 0.4532(3) 0.0640(2) 0.65813(18) 0.169(2) Uani 1 1 d . . .
O4B O 0.3517(3) 0.0767(3) 0.6698(3) 0.200(2) Uani 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
N34 Zn1 N1 107.40(10) . . ?
N34 Zn1 N35 108.95(9) . . ?
N1 Zn1 N35 106.38(10) . . ?
N34 Zn1 N89 101.36(12) . . ?
N1 Zn1 N89 122.00(12) . . ?
N35 Zn1 N89 110.17(12) . . ?
C5 N1 C2 105.1(3) . . ?
C5 N1 Zn1 131.8(2) . . ?
C2 N1 Zn1 123.00(19) . . ?
C3 C2 N1 108.9(2) . . ?
C3 C2 H2 125.5 . . ?
N1 C2 H2 125.5 . . ?
C2 C3 N4 106.4(3) . . ?
C2 C3 H3 126.8 . . ?
N4 C3 H3 126.8 . . ?
C5 N4 C3 106.5(3) . . ?
C5 N4 C63 128.3(2) . . ?
C3 N4 C63 125.2(3) . . ?
N4 C5 N1 113.0(2) . . ?
N4 C5 C6 124.1(3) . . ?
N1 C5 C6 122.9(3) . . ?
O7 C6 C5 111.0(2) . . ?
O7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
O7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 O7 C6 117.4(2) . . ?
C13 C8 O7 119.4(2) . . ?
C13 C8 C9 122.9(2) . . ?
O7 C8 C9 117.7(2) . . ?
C10 C9 C8 116.7(3) . . ?
C10 C9 C65 120.2(2) . . ?
C8 C9 C65 123.1(2) . . ?
C11 C10 C9 122.5(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 118.0(2) . . ?
C10 C11 C66 118.5(2) . . ?
C12 C11 C66 123.6(3) . . ?
C13 C12 C11 121.3(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C8 C13 C12 118.6(2) . . ?
C8 C13 C14 122.0(2) . . ?
C12 C13 C14 119.2(3) . . ?
C13 C14 C15 116.8(2) . . ?
C13 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C16 C15 C20 119.2(3) . . ?
C16 C15 C14 122.6(2) . . ?
C20 C15 C14 118.1(2) . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C16 C17 N84 121.7(2) . . ?
C16 C17 C18 118.3(2) . . ?
N84 C17 C18 120.0(3) . . ?
C19 C18 C17 120.3(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 C21 119.5(3) . . ?
C20 C19 C21 120.6(3) . . ?
O82 C20 C19 119.9(2) . . ?
O82 C20 C15 119.5(3) . . ?
C19 C20 C15 120.6(3) . . ?
C22 C21 C19 115.8(3) . . ?
C22 C21 H21A 108.3 . . ?
C19 C21 H21A 108.3 . . ?
C22 C21 H21B 108.3 . . ?
C19 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C27 C22 C23 118.1(3) . . ?
C27 C22 C21 122.3(3) . . ?
C23 C22 C21 119.6(3) . . ?
C24 C23 C22 121.0(3) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 C71 121.5(4) . . ?
C23 C24 C71 119.2(3) . . ?
C24 C25 C26 122.4(4) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C27 C26 C25 116.6(3) . . ?
C27 C26 C55 121.2(3) . . ?
C25 C26 C55 122.2(3) . . ?
C26 C27 C22 122.8(3) . . ?
C26 C27 O28 117.5(3) . . ?
C22 C27 O28 119.7(3) . . ?
C27 O28 C29 115.6(2) . . ?
O28 C29 C30 109.5(3) . . ?
O28 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
O28 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
N34 C30 N31 110.1(3) . . ?
N34 C30 C29 123.3(3) . . ?
N31 C30 C29 126.2(3) . . ?
C30 N31 C32 109.2(3) . . ?
C30 N31 C64 128.2(3) . . ?
C32 N31 C64 122.5(3) . . ?
C33 C32 N31 105.4(2) . . ?
C33 C32 H32 127.3 . . ?
N31 C32 H32 127.3 . . ?
C32 C33 N34 109.4(3) . . ?
C32 C33 H33 125.3 . . ?
N34 C33 H33 125.3 . . ?
C30 N34 C33 106.0(2) . . ?
C30 N34 Zn1 128.64(19) . . ?
C33 N34 Zn1 124.61(19) . . ?
C39 N35 C36 106.4(2) . . ?
C39 N35 Zn1 129.2(2) . . ?
C36 N35 Zn1 123.4(2) . . ?
C37 C36 N35 108.8(3) . . ?
C37 C36 H36 125.6 . . ?
N35 C36 H36 125.6 . . ?
N38 C37 C36 107.3(3) . . ?
N38 C37 H37 126.4 . . ?
C36 C37 H37 126.4 . . ?
C37 N38 C39 108.4(3) . . ?
C37 N38 C81 126.4(3) . . ?
C39 N38 C81 125.2(3) . . ?
N35 C39 N38 109.1(3) . . ?
N35 C39 C40 124.4(3) . . ?
N38 C39 C40 126.4(3) . . ?
O41 C40 C39 109.2(2) . . ?
O41 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O41 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C42 O41 C40 118.3(2) . . ?
C43 C42 C47 123.4(3) . . ?
C43 C42 O41 119.0(3) . . ?
C47 C42 O41 117.6(2) . . ?
C42 C43 C44 118.0(3) . . ?
C42 C43 C56 123.7(3) . . ?
C44 C43 C56 118.2(2) . . ?
C45 C44 C43 121.5(3) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C46 C45 C44 116.9(3) . . ?
C46 C45 C75 119.7(3) . . ?
C44 C45 C75 123.1(3) . . ?
C47 C46 C45 122.7(3) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C46 C47 C42 117.1(3) . . ?
C46 C47 C48 120.8(3) . . ?
C42 C47 C48 122.0(3) . . ?
C47 C48 C49 112.0(2) . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 C54 117.6(3) . . ?
C50 C49 C48 123.0(3) . . ?
C54 C49 C48 118.9(3) . . ?
C49 C50 C51 122.4(3) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 H50 118.8 . . ?
C52 C51 N86 120.8(4) . . ?
C52 C51 C50 117.7(3) . . ?
N86 C51 C50 121.5(3) . . ?
C51 C52 C53 122.7(3) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C54 C53 C52 118.9(3) . . ?
C54 C53 C55 118.7(3) . . ?
C52 C53 C55 122.3(3) . . ?
C53 C54 O87 119.9(3) . . ?
C53 C54 C49 120.4(3) . . ?
O87 C54 C49 119.6(3) . . ?
C26 C55 C53 116.4(2) . . ?
C26 C55 H55A 108.2 . . ?
C53 C55 H55A 108.2 . . ?
C26 C55 H55B 108.2 . . ?
C53 C55 H55B 108.2 . . ?
H55A C55 H55B 107.3 . . ?
C57 C56 C43 119.1(3) . . ?
C57 C56 H56A 107.5 . . ?
C43 C56 H56A 107.5 . . ?
C57 C56 H56B 107.5 . . ?
C43 C56 H56B 107.5 . . ?
H56A C56 H56B 107.0 . . ?
C62 C57 C58 119.8(3) . . ?
C62 C57 C56 120.0(3) . . ?
C58 C57 C56 119.8(3) . . ?
C59 C58 C57 120.2(3) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
N70 C59 C58 121.0(3) . . ?
N70 C59 C60 120.0(3) . . ?
C58 C59 C60 119.0(3) . . ?
C61 C60 C59 120.8(3) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 119.4(3) . . ?
C60 C61 C65 119.4(3) . . ?
C62 C61 C65 121.0(3) . . ?
O79 C62 C57 119.0(3) . . ?
O79 C62 C61 120.1(3) . . ?
C57 C62 C61 120.7(3) . . ?
N4 C63 H63A 109.5 . . ?
N4 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N4 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N31 C64 H64A 109.5 . . ?
N31 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N31 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C9 C65 C61 116.9(3) . . ?
C9 C65 H65A 108.1 . . ?
C61 C65 H65A 108.1 . . ?
C9 C65 H65B 108.1 . . ?
C61 C65 H65B 108.1 . . ?
H65A C65 H65B 107.3 . . ?
C11 C66 C69 111.1(3) . . ?
C11 C66 C67 111.3(2) . . ?
C69 C66 C67 109.2(3) . . ?
C11 C66 C68 107.4(3) . . ?
C69 C66 C68 110.5(3) . . ?
C67 C66 C68 107.3(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C59 N70 H70A 120.0 . . ?
C59 N70 H70B 120.0 . . ?
H70A N70 H70B 120.0 . . ?
C73 C71 C72 108.8(4) . . ?
C73 C71 C74 110.3(4) . . ?
C72 C71 C74 108.1(4) . . ?
C73 C71 C24 112.2(3) . . ?
C72 C71 C24 109.2(3) . . ?
C74 C71 C24 108.2(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C78 C75 C77 105.7(3) . . ?
C78 C75 C76 112.4(4) . . ?
C77 C75 C76 111.3(4) . . ?
C78 C75 C45 108.2(4) . . ?
C77 C75 C45 110.3(3) . . ?
C76 C75 C45 108.8(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C62 O79 C80 112.9(2) . . ?
O79 C80 H80A 109.5 . . ?
O79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N38 C81 H81A 109.5 . . ?
N38 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N38 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C20 O82 C83 113.3(2) . . ?
O82 C83 H83A 109.5 . . ?
O82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
O82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C17 N84 H84A 120.0 . . ?
C17 N84 H84B 120.0 . . ?
H84A N84 H84B 120.0 . . ?
C51 N86 H86A 120.0 . . ?
C51 N86 H86B 120.0 . . ?
H86A N86 H86B 120.0 . . ?
C54 O87 C88 112.5(3) . . ?
O87 C88 H88A 109.5 . . ?
O87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 N89 Zn1 113.3(4) . . ?
C90 N89 H89A 108.9 . . ?
Zn1 N89 H89A 108.9 . . ?
C90 N89 H89B 108.9 . . ?
Zn1 N89 H89B 108.9 . . ?
H89A N89 H89B 107.7 . . ?
N89 C90 C91 116.4(5) . . ?
N89 C90 H90A 108.2 . . ?
C91 C90 H90A 108.2 . . ?
N89 C90 H90B 108.2 . . ?
C91 C90 H90B 108.2 . . ?
H90A C90 H90B 107.3 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 C90 115.0(3) . . ?
C96 C91 C90 124.7(3) . . ?
C91 C92 C93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C94 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C91 C96 H96 120.0 . . ?
O2A Cl1A O3A 111.77(19) . . ?
O2A Cl1A O1A 111.5(3) . . ?
O3A Cl1A O1A 106.2(3) . . ?
O2A Cl1A O4A 112.2(4) . . ?
O3A Cl1A O4A 113.9(3) . . ?
O1A Cl1A O4A 100.6(4) . . ?
O2B Cl1B O3B 116.3(5) . . ?
O2B Cl1B O4B 106.9(5) . . ?
O3B Cl1B O4B 104.9(3) . . ?
O2B Cl1B O1B 109.8(2) . . ?
O3B Cl1B O1B 108.6(3) . . ?
O4B Cl1B O1B 110.1(3) . . ?
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 N34 1.991(2) . ?
Zn1 N1 1.995(3) . ?
Zn1 N35 2.000(2) . ?
Zn1 N89 2.020(4) . ?
N1 C5 1.317(4) . ?
N1 C2 1.368(4) . ?
C2 C3 1.363(5) . ?
C2 H2 0.9500 . ?
C3 N4 1.372(3) . ?
C3 H3 0.9500 . ?
N4 C5 1.315(4) . ?
N4 C63 1.472(4) . ?
C5 C6 1.532(3) . ?
C6 O7 1.427(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.404(3) . ?
C8 C13 1.377(4) . ?
C8 C9 1.413(3) . ?
C9 C10 1.406(4) . ?
C9 C65 1.494(4) . ?
C10 C11 1.399(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(4) . ?
C11 C66 1.533(4) . ?
C12 C13 1.400(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.513(4) . ?
C14 C15 1.521(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.361(4) . ?
C15 C20 1.426(3) . ?
C16 C17 1.399(5) . ?
C16 H16 0.9500 . ?
C17 N84 1.410(4) . ?
C17 C18 1.442(4) . ?
C18 C19 1.372(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(5) . ?
C19 C21 1.531(3) . ?
C20 O82 1.384(4) . ?
C21 C22 1.521(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.389(4) . ?
C22 C23 1.403(5) . ?
C23 C24 1.373(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(5) . ?
C24 C71 1.554(5) . ?
C25 C26 1.416(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(5) . ?
C26 C55 1.515(4) . ?
C27 O28 1.412(4) . ?
O28 C29 1.458(4) . ?
C29 C30 1.483(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 N34 1.345(4) . ?
C30 N31 1.341(4) . ?
N31 C32 1.380(4) . ?
N31 C64 1.469(5) . ?
C32 C33 1.373(4) . ?
C32 H32 0.9500 . ?
C33 N34 1.393(4) . ?
C33 H33 0.9500 . ?
N35 C39 1.336(4) . ?
N35 C36 1.386(4) . ?
C36 C37 1.351(4) . ?
C36 H36 0.9500 . ?
C37 N38 1.349(5) . ?
C37 H37 0.9500 . ?
N38 C39 1.362(4) . ?
N38 C81 1.478(4) . ?
C39 C40 1.488(5) . ?
C40 O41 1.457(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O41 C42 1.409(4) . ?
C42 C43 1.348(4) . ?
C42 C47 1.406(5) . ?
C43 C44 1.411(5) . ?
C43 C56 1.513(5) . ?
C44 C45 1.407(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(4) . ?
C45 C75 1.551(5) . ?
C46 C47 1.380(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.517(4) . ?
C48 C49 1.515(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.376(4) . ?
C49 C54 1.446(4) . ?
C50 C51 1.442(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.326(5) . ?
C51 N86 1.327(5) . ?
C52 C53 1.441(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(5) . ?
C53 C55 1.532(5) . ?
C54 O87 1.398(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.510(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C62 1.391(5) . ?
C57 C58 1.405(4) . ?
C58 C59 1.400(4) . ?
C58 H58 0.9500 . ?
C59 N70 1.389(4) . ?
C59 C60 1.415(5) . ?
C60 C61 1.389(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.400(4) . ?
C61 C65 1.503(5) . ?
C62 O79 1.373(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C69 1.535(5) . ?
C66 C67 1.542(5) . ?
C66 C68 1.548(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
N70 H70A 0.8800 . ?
N70 H70B 0.8800 . ?
C71 C73 1.481(8) . ?
C71 C72 1.548(6) . ?
C71 C74 1.548(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C78 1.478(7) . ?
C75 C77 1.513(5) . ?
C75 C76 1.508(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O79 C80 1.452(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O82 C83 1.422(4) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N84 H84A 0.8800 . ?
N84 H84B 0.8800 . ?
N86 H86A 0.8800 . ?
N86 H86B 0.8800 . ?
O87 C88 1.442(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N89 C90 1.425(6) . ?
N89 H89A 0.9200 . ?
N89 H89B 0.9200 . ?
C90 C91 1.538(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
Cl1A O2A 1.361(3) . ?
Cl1A O3A 1.431(3) . ?
Cl1A O1A 1.420(5) . ?
Cl1A O4A 1.536(8) . ?
Cl1B O2B 1.312(4) . ?
Cl1B O3B 1.364(5) . ?
Cl1B O4B 1.374(5) . ?
Cl1B O1B 1.452(3) . ?
