#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:14:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180295 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150999.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_7150999
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            'C88 H129 Cl2 N9 O19 Zn'
_chemical_formula_weight         1753.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.2790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4885(3)
_cell_length_b                   26.3581(6)
_cell_length_c                   23.3178(5)
_cell_measurement_reflns_used    6981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.67
_cell_volume                     9565.7(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            117512
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.9451
_exptl_absorpt_correction_T_min  0.8626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.285
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         28046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1120P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                19361
_reflns_number_total             28046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809699f.txt
_cod_data_source_block           3aqua
_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_cell_volume        9565.7(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7150999
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.096585(14) 0.901806(9) 0.449703(11) 0.01436(7) Uani 1 1 d . . .
N1 N 0.20963(11) 0.93188(7) 0.49831(8) 0.0167(3) Uani 1 1 d . . .
C2 C 0.24936(14) 0.92212(9) 0.55920(10) 0.0216(4) Uani 1 1 d . . .
H2 H 0.2248 0.9043 0.5848 0.026 Uiso 1 1 calc R . .
C3 C 0.32968(14) 0.94236(10) 0.57643(11) 0.0250(5) Uani 1 1 d . . .
H3 H 0.3713 0.9413 0.6159 0.030 Uiso 1 1 calc R . .
N4 N 0.33907(11) 0.96437(8) 0.52643(9) 0.0220(4) Uani 1 1 d . . .
C5 C 0.26542(13) 0.95780(8) 0.47958(10) 0.0183(4) Uani 1 1 d . . .
C6 C 0.25013(13) 0.97623(9) 0.41650(10) 0.0202(4) Uani 1 1 d . . .
H6A H 0.1878 0.9803 0.3950 0.024 Uiso 1 1 calc R . .
H6B H 0.2784 1.0095 0.4173 0.024 Uiso 1 1 calc R . .
O7 O 0.28541(9) 0.93917(6) 0.38597(7) 0.0195(3) Uani 1 1 d . . .
C8 C 0.33238(13) 0.95661(8) 0.35010(10) 0.0170(4) Uani 1 1 d . . .
C9 C 0.41439(13) 0.93638(8) 0.36269(10) 0.0176(4) Uani 1 1 d . . .
C10 C 0.46296(13) 0.95078(9) 0.32627(10) 0.0189(4) Uani 1 1 d . . .
H10 H 0.5190 0.9371 0.3346 0.023 Uiso 1 1 calc R . .
C11 C 0.43150(13) 0.98465(9) 0.27807(10) 0.0190(4) Uani 1 1 d . . .
C12 C 0.34809(13) 1.00312(9) 0.26635(10) 0.0207(4) Uani 1 1 d . . .
H12 H 0.3253 1.0261 0.2335 0.025 Uiso 1 1 calc R . .
C13 C 0.29698(13) 0.98909(8) 0.30103(10) 0.0184(4) Uani 1 1 d . . .
C14 C 0.20511(12) 1.00715(9) 0.28209(11) 0.0198(4) Uani 1 1 d . . .
H14A H 0.1952 1.0310 0.2476 0.024 Uiso 1 1 calc R . .
H14B H 0.1968 1.0263 0.3163 0.024 Uiso 1 1 calc R . .
C15 C 0.13765(13) 0.96508(8) 0.26332(9) 0.0176(4) Uani 1 1 d . . .
C16 C 0.15742(13) 0.91548(9) 0.25210(10) 0.0192(4) Uani 1 1 d . . .
H16 H 0.2150 0.9068 0.2563 0.023 Uiso 1 1 calc R . .
C17 C 0.09323(13) 0.87829(9) 0.23465(9) 0.0185(4) Uani 1 1 d . . .
C18 C 0.00855(13) 0.89251(8) 0.22698(10) 0.0179(4) Uani 1 1 d . . .
H18 H -0.0357 0.8678 0.2139 0.021 Uiso 1 1 calc R . .
C19 C -0.01248(13) 0.94146(8) 0.23792(10) 0.0174(4) Uani 1 1 d . . .
C20 C 0.05273(13) 0.97799(8) 0.25679(10) 0.0170(4) Uani 1 1 d . . .
C21 C -0.10382(12) 0.95751(8) 0.23141(10) 0.0187(4) Uani 1 1 d . . .
H21A H -0.1029 0.9752 0.2691 0.022 Uiso 1 1 calc R . .
H21B H -0.1235 0.9823 0.1977 0.022 Uiso 1 1 calc R . .
C22 C -0.16841(12) 0.91498(8) 0.21946(10) 0.0166(4) Uani 1 1 d . . .
C23 C -0.16401(12) 0.87799(8) 0.26314(9) 0.0153(4) Uani 1 1 d . . .
C24 C -0.22318(12) 0.83821(8) 0.25204(9) 0.0156(4) Uani 1 1 d . . .
C25 C -0.28879(12) 0.83675(8) 0.19625(10) 0.0182(4) Uani 1 1 d . . .
H25 H -0.3296 0.8100 0.1884 0.022 Uiso 1 1 calc R . .
C26 C -0.29673(13) 0.87315(9) 0.15147(10) 0.0188(4) Uani 1 1 d . . .
C27 C -0.23549(13) 0.91187(8) 0.16427(10) 0.0178(4) Uani 1 1 d . . .
H27 H -0.2397 0.9370 0.1343 0.021 Uiso 1 1 calc R . .
C28 C -0.21217(12) 0.79682(8) 0.29860(10) 0.0177(4) Uani 1 1 d . . .
H28A H -0.2610 0.7729 0.2842 0.021 Uiso 1 1 calc R . .
H28B H -0.2137 0.8121 0.3370 0.021 Uiso 1 1 calc R . .
C29 C -0.12843(13) 0.76748(8) 0.31104(10) 0.0168(4) Uani 1 1 d . . .
C30 C -0.08320(13) 0.75077(8) 0.36935(9) 0.0163(4) Uani 1 1 d . . .
C31 C -0.00799(13) 0.72190(8) 0.38088(10) 0.0180(4) Uani 1 1 d . . .
C32 C 0.02268(13) 0.71184(9) 0.33314(10) 0.0210(4) Uani 1 1 d . . .
H32 H 0.0738 0.6926 0.3405 0.025 Uiso 1 1 calc R . .
C33 C -0.02088(14) 0.72970(9) 0.27450(10) 0.0199(4) Uani 1 1 d . . .
C34 C -0.09659(13) 0.75647(9) 0.26417(10) 0.0198(4) Uani 1 1 d . . .
H34 H -0.1275 0.7676 0.2241 0.024 Uiso 1 1 calc R . .
C35 C 0.03547(13) 0.70142(9) 0.44459(10) 0.0211(4) Uani 1 1 d . . .
H35A H 0.0351 0.7282 0.4743 0.025 Uiso 1 1 calc R . .
H35B H 0.0014 0.6725 0.4514 0.025 Uiso 1 1 calc R . .
C36 C 0.12692(13) 0.68410(9) 0.45678(10) 0.0189(4) Uani 1 1 d . . .
C37 C 0.19352(13) 0.71891(8) 0.46995(10) 0.0174(4) Uani 1 1 d . . .
C38 C 0.27872(13) 0.70366(8) 0.48126(9) 0.0173(4) Uani 1 1 d . . .
C39 C 0.29477(13) 0.65226(8) 0.47795(10) 0.0189(4) Uani 1 1 d . . .
H39 H 0.3524 0.6415 0.4858 0.023 Uiso 1 1 calc R . .
C40 C 0.22926(14) 0.61538(9) 0.46349(10) 0.0200(4) Uani 1 1 d . . .
C41 C 0.14588(14) 0.63256(9) 0.45337(10) 0.0212(4) Uani 1 1 d . . .
H41 H 0.1003 0.6086 0.4439 0.025 Uiso 1 1 calc R . .
C42 C 0.35088(13) 0.74149(8) 0.49467(10) 0.0184(4) Uani 1 1 d . . .
H42A H 0.4061 0.7231 0.5108 0.022 Uiso 1 1 calc R . .
H42B H 0.3466 0.7648 0.5269 0.022 Uiso 1 1 calc R . .
C43 C 0.35229(13) 0.77286(8) 0.44044(10) 0.0170(4) Uani 1 1 d . . .
C44 C 0.31587(13) 0.75518(8) 0.38109(10) 0.0191(4) Uani 1 1 d . . .
H44 H 0.2859 0.7238 0.3740 0.023 Uiso 1 1 calc R . .
C45 C 0.32279(13) 0.78285(9) 0.33195(10) 0.0194(4) Uani 1 1 d . . .
C46 C 0.36594(13) 0.82931(9) 0.34264(10) 0.0198(4) Uani 1 1 d . . .
H46 H 0.3705 0.8485 0.3093 0.024 Uiso 1 1 calc R . .
C47 C 0.40239(13) 0.84792(8) 0.40161(10) 0.0172(4) Uani 1 1 d . . .
C48 C 0.39510(13) 0.81953(8) 0.44987(10) 0.0173(4) Uani 1 1 d . . .
C49 C 0.44933(13) 0.89858(8) 0.41348(10) 0.0192(4) Uani 1 1 d . . .
H49A H 0.4452 0.9132 0.4515 0.023 Uiso 1 1 calc R . .
H49B H 0.5109 0.8927 0.4195 0.023 Uiso 1 1 calc R . .
N50 N 0.00480(10) 0.95334(7) 0.42210(8) 0.0156(3) Uani 1 1 d . . .
C51 C 0.01371(13) 1.00561(8) 0.42601(10) 0.0185(4) Uani 1 1 d . . .
H51 H 0.0655 1.0234 0.4458 0.022 Uiso 1 1 calc R . .
C52 C -0.06394(14) 1.02722(8) 0.39681(10) 0.0191(4) Uani 1 1 d . . .
H52 H -0.0764 1.0625 0.3925 0.023 Uiso 1 1 calc R . .
N53 N -0.12065(11) 0.98831(7) 0.37484(8) 0.0166(4) Uani 1 1 d . . .
C54 C -0.07794(12) 0.94416(8) 0.39079(9) 0.0156(4) Uani 1 1 d . . .
C55 C -0.11517(13) 0.89301(8) 0.37103(9) 0.0168(4) Uani 1 1 d . . .
H55A H -0.0905 0.8680 0.4038 0.020 Uiso 1 1 calc R . .
H55B H -0.1782 0.8938 0.3619 0.020 Uiso 1 1 calc R . .
O56 O -0.09513(9) 0.87880(6) 0.31735(6) 0.0165(3) Uani 1 1 d . . .
N57 N 0.06965(11) 0.85384(7) 0.50723(8) 0.0158(3) Uani 1 1 d . . .
C58 C -0.00080(13) 0.85573(8) 0.52688(10) 0.0180(4) Uani 1 1 d . . .
H58 H -0.0466 0.8794 0.5138 0.022 Uiso 1 1 calc R . .
C59 C 0.00639(14) 0.81834(9) 0.56779(11) 0.0230(5) Uani 1 1 d . . .
H59 H -0.0328 0.8111 0.5888 0.028 Uiso 1 1 calc R . .
N60 N 0.08111(12) 0.79285(7) 0.57330(9) 0.0221(4) Uani 1 1 d . . .
C61 C 0.11760(13) 0.81493(8) 0.53580(10) 0.0176(4) Uani 1 1 d . . .
C62 C 0.19707(13) 0.79664(9) 0.52536(10) 0.0195(4) Uani 1 1 d . . .
H62A H 0.2349 0.8257 0.5250 0.023 Uiso 1 1 calc R . .
H62B H 0.2288 0.7734 0.5585 0.023 Uiso 1 1 calc R . .
O63 O 0.17342(9) 0.77036(6) 0.46760(7) 0.0192(3) Uani 1 1 d . . .
C64 C 0.41609(14) 0.99121(10) 0.52507(12) 0.0294(6) Uani 1 1 d . . .
H64A H 0.4109 0.9990 0.4829 0.044 Uiso 1 1 calc R . .
H64B H 0.4667 0.9698 0.5432 0.044 Uiso 1 1 calc R . .
H64C H 0.4223 1.0228 0.5482 0.044 Uiso 1 1 calc R . .
O65 O 0.42817(10) 0.83851(6) 0.50895(7) 0.0234(3) Uani 1 1 d . . .
C66 C 0.51715(17) 0.82699(12) 0.53856(12) 0.0368(6) Uani 1 1 d . . .
H66A H 0.5258 0.7902 0.5380 0.055 Uiso 1 1 calc R . .
H66B H 0.5348 0.8389 0.5807 0.055 Uiso 1 1 calc R . .
H66C H 0.5517 0.8440 0.5172 0.055 Uiso 1 1 calc R . .
C67 C 0.48344(13) 1.00116(9) 0.23766(10) 0.0225(5) Uani 1 1 d . . .
C68 C 0.49573(17) 1.05938(10) 0.24225(14) 0.0339(6) Uani 1 1 d . . .
H68A H 0.4396 1.0761 0.2264 0.051 Uiso 1 1 calc R . .
H68B H 0.5319 1.0700 0.2184 0.051 Uiso 1 1 calc R . .
H68C H 0.5235 1.0690 0.2849 0.051 Uiso 1 1 calc R . .
C69 C 0.57193(15) 0.97632(12) 0.25608(12) 0.0328(6) Uani 1 1 d . . .
H69A H 0.6028 0.9833 0.2991 0.049 Uiso 1 1 calc R . .
H69B H 0.6045 0.9901 0.2313 0.049 Uiso 1 1 calc R . .
H69C H 0.5653 0.9396 0.2497 0.049 Uiso 1 1 calc R . .
C70 C 0.43465(16) 0.98699(12) 0.17143(11) 0.0350(6) Uani 1 1 d . . .
H70A H 0.4279 0.9501 0.1679 0.053 Uiso 1 1 calc R . .
H70B H 0.4670 0.9988 0.1455 0.053 Uiso 1 1 calc R . .
H70C H 0.3779 1.0031 0.1586 0.053 Uiso 1 1 calc R . .
N71 N 0.28320(12) 0.76581(8) 0.27210(9) 0.0240(4) Uani 1 1 d . . .
H71A H 0.2536 0.7374 0.2653 0.029 Uiso 1 1 calc R . .
H71B H 0.2880 0.7836 0.2414 0.029 Uiso 1 1 calc R . .
N72 N 0.11245(12) 0.82852(8) 0.22365(9) 0.0238(4) Uani 1 1 d . . .
H72A H 0.0712 0.8058 0.2118 0.029 Uiso 1 1 calc R . .
H72B H 0.1659 0.8198 0.2286 0.029 Uiso 1 1 calc R . .
N73 N 0.01309(13) 0.72308(8) 0.22752(9) 0.0253(4) Uani 1 1 d . . .
H73A H -0.0136 0.7359 0.1914 0.030 Uiso 1 1 calc R . .
H73B H 0.0612 0.7061 0.2341 0.030 Uiso 1 1 calc R . .
O74 O 0.03439(9) 1.02601(6) 0.27325(8) 0.0221(3) Uani 1 1 d . . .
C75 C 0.01327(16) 1.06297(10) 0.22572(13) 0.0333(6) Uani 1 1 d . . .
H75A H 0.0631 1.0687 0.2125 0.050 Uiso 1 1 calc R . .
H75B H -0.0028 1.0949 0.2407 0.050 Uiso 1 1 calc R . .
H75C H -0.0350 1.0507 0.1913 0.050 Uiso 1 1 calc R . .
C76 C -0.37047(14) 0.87259(9) 0.09046(10) 0.0233(5) Uani 1 1 d . . .
C77 C -0.33826(18) 0.88598(13) 0.03772(12) 0.0389(7) Uani 1 1 d . . .
H77A H -0.2937 0.8618 0.0366 0.058 Uiso 1 1 calc R . .
H77B H -0.3142 0.9203 0.0435 0.058 Uiso 1 1 calc R . .
H77C H -0.3862 0.8844 -0.0006 0.058 Uiso 1 1 calc R . .
C78 C -0.43667(18) 0.91178(14) 0.09277(15) 0.0489(8) Uani 1 1 d . . .
H78A H -0.4812 0.9143 0.0528 0.073 Uiso 1 1 calc R . .
H78B H -0.4087 0.9448 0.1040 0.073 Uiso 1 1 calc R . .
H78C H -0.4630 0.9016 0.1230 0.073 Uiso 1 1 calc R . .
C79 C -0.41273(18) 0.82036(12) 0.07625(12) 0.0389(7) Uani 1 1 d . . .
H79A H -0.4390 0.8116 0.1070 0.058 Uiso 1 1 calc R . .
H79B H -0.3692 0.7950 0.0765 0.058 Uiso 1 1 calc R . .
H79C H -0.4571 0.8211 0.0361 0.058 Uiso 1 1 calc R . .
C80 C -0.21247(13) 0.99280(9) 0.34043(10) 0.0216(5) Uani 1 1 d . . .
H80A H -0.2261 0.9724 0.3033 0.032 Uiso 1 1 calc R . .
H80B H -0.2266 1.0284 0.3296 0.032 Uiso 1 1 calc R . .
H80C H -0.2461 0.9806 0.3653 0.032 Uiso 1 1 calc R . .
O81 O -0.10887(9) 0.76541(6) 0.41800(7) 0.0213(3) Uani 1 1 d . . .
C82 C -0.17402(16) 0.73492(11) 0.42773(12) 0.0305(6) Uani 1 1 d . . .
H82A H -0.2211 0.7306 0.3893 0.046 Uiso 1 1 calc R . .
H82B H -0.1958 0.7515 0.4574 0.046 Uiso 1 1 calc R . .
H82C H -0.1502 0.7017 0.4433 0.046 Uiso 1 1 calc R . .
C83 C 0.11644(18) 0.75040(10) 0.61513(12) 0.0327(6) Uani 1 1 d . . .
H83A H 0.1067 0.7185 0.5923 0.049 Uiso 1 1 calc R . .
H83B H 0.0879 0.7490 0.6459 0.049 Uiso 1 1 calc R . .
H83C H 0.1783 0.7555 0.6351 0.049 Uiso 1 1 calc R . .
C84 C 0.25193(15) 0.55979(9) 0.45831(11) 0.0236(5) Uani 1 1 d . . .
C85 C 0.2953(2) 0.55467(12) 0.41015(16) 0.0490(8) Uani 1 1 d . . .
H85A H 0.3100 0.5190 0.4068 0.074 Uiso 1 1 calc R . .
H85B H 0.3477 0.5753 0.4217 0.074 Uiso 1 1 calc R . .
H85C H 0.2560 0.5664 0.3709 0.074 Uiso 1 1 calc R . .
C86 C 0.31298(18) 0.54168(10) 0.52031(13) 0.0386(7) Uani 1 1 d . . .
H86A H 0.3308 0.5067 0.5167 0.058 Uiso 1 1 calc R . .
H86B H 0.2833 0.5432 0.5504 0.058 Uiso 1 1 calc R . .
H86C H 0.3637 0.5637 0.5333 0.058 Uiso 1 1 calc R . .
C87 C 0.17285(17) 0.52549(10) 0.44187(13) 0.0324(6) Uani 1 1 d . . .
H87A H 0.1316 0.5364 0.4030 0.049 Uiso 1 1 calc R . .
H87B H 0.1461 0.5278 0.4736 0.049 Uiso 1 1 calc R . .
H87C H 0.1901 0.4903 0.4385 0.049 Uiso 1 1 calc R . .
O88 O 0.10909(14) 0.86031(8) 0.37920(9) 0.0417(5) Uani 1 1 d . . .
Cl1A Cl 0.20677(4) 0.62211(2) 0.23323(3) 0.02733(13) Uani 1 1 d . . .
Cl1B Cl 0.26225(3) 0.40332(2) 0.03049(3) 0.02416(12) Uani 1 1 d . . .
O1A O 0.29720(15) 0.61430(12) 0.25734(14) 0.0766(9) Uani 1 1 d . . .
O2A O 0.18661(16) 0.66509(8) 0.26341(12) 0.0538(6) Uani 1 1 d . . .
O3A O 0.18545(18) 0.63117(9) 0.16975(10) 0.0578(7) Uani 1 1 d . . .
O4A O 0.16577(18) 0.57808(9) 0.24474(12) 0.0602(7) Uani 1 1 d . . .
O1B O 0.32102(12) 0.41861(8) 0.08848(9) 0.0389(5) Uani 1 1 d . . .
O2B O 0.18927(12) 0.43699(8) 0.01446(10) 0.0467(6) Uani 1 1 d . . .
O3B O 0.30449(15) 0.40669(9) -0.01402(10) 0.0493(6) Uani 1 1 d . . .
O4B O 0.23338(14) 0.35273(8) 0.03405(11) 0.0461(5) Uani 1 1 d . . .
C1C C 0.8987(2) 0.80772(13) 0.08420(15) 0.0464(7) Uiso 1 1 d . . .
H1C1 H 0.9415 0.8116 0.1247 0.070 Uiso 1 1 calc R . .
H1C2 H 0.8783 0.8413 0.0675 0.070 Uiso 1 1 calc R . .
H1C3 H 0.9248 0.7904 0.0574 0.070 Uiso 1 1 calc R . .
C2C C 0.82534(18) 0.77737(12) 0.08862(14) 0.0384(6) Uiso 1 1 d . . .
H2C1 H 0.7991 0.7946 0.1159 0.046 Uiso 1 1 calc R . .
H2C2 H 0.7811 0.7744 0.0480 0.046 Uiso 1 1 calc R . .
O3C O 0.85391(11) 0.72840(7) 0.11158(8) 0.0327(4) Uiso 1 1 d . . .
C4C C 0.78542(19) 0.69571(12) 0.11202(14) 0.0420(7) Uiso 1 1 d . . .
H4C1 H 0.7469 0.6898 0.0699 0.050 Uiso 1 1 calc R . .
H4C2 H 0.7514 0.7117 0.1350 0.050 Uiso 1 1 calc R . .
C5C C 0.8214(2) 0.64662(14) 0.14080(16) 0.0533(8) Uiso 1 1 d . . .
H5C1 H 0.8540 0.6306 0.1173 0.080 Uiso 1 1 calc R . .
H5C2 H 0.7744 0.6242 0.1416 0.080 Uiso 1 1 calc R . .
H5C3 H 0.8595 0.6527 0.1824 0.080 Uiso 1 1 calc R . .
C1D C 0.3976(2) 0.68873(12) 0.16626(15) 0.0448(7) Uiso 1 1 d . . .
H1D1 H 0.3528 0.6815 0.1842 0.067 Uiso 1 1 calc R . .
H1D2 H 0.4490 0.6688 0.1873 0.067 Uiso 1 1 calc R . .
H1D3 H 0.3768 0.6796 0.1231 0.067 Uiso 1 1 calc R . .
C2D C 0.41927(18) 0.74442(11) 0.17271(14) 0.0381(6) Uiso 1 1 d . . .
H2D1 H 0.4502 0.7526 0.2159 0.046 Uiso 1 1 calc R . .
H2D2 H 0.4571 0.7530 0.1488 0.046 Uiso 1 1 calc R . .
O3D O 0.34193(11) 0.77321(7) 0.15141(8) 0.0313(4) Uiso 1 1 d . . .
C4D C 0.35731(18) 0.82623(11) 0.15208(13) 0.0357(6) Uiso 1 1 d . . .
H4D1 H 0.3888 0.8344 0.1237 0.043 Uiso 1 1 calc R . .
H4D2 H 0.3932 0.8369 0.1934 0.043 Uiso 1 1 calc R . .
C5D C 0.27363(17) 0.85441(11) 0.13365(13) 0.0361(6) Uiso 1 1 d . . .
H5D1 H 0.2397 0.8454 0.0918 0.054 Uiso 1 1 calc R . .
H5D2 H 0.2848 0.8910 0.1362 0.054 Uiso 1 1 calc R . .
H5D3 H 0.2416 0.8453 0.1609 0.054 Uiso 1 1 calc R . .
C1E C 0.4912(3) 0.67094(18) 0.3591(2) 0.0760(12) Uiso 1 1 d . . .
H1E1 H 0.4388 0.6798 0.3257 0.114 Uiso 1 1 calc R . .
H1E2 H 0.4758 0.6528 0.3907 0.114 Uiso 1 1 calc R . .
H1E3 H 0.5276 0.6493 0.3436 0.114 Uiso 1 1 calc R . .
C2E C 0.5393(2) 0.71877(14) 0.38554(17) 0.0533(8) Uiso 1 1 d . . .
H2E1 H 0.5098 0.7366 0.4104 0.064 Uiso 1 1 calc R . .
H2E2 H 0.5983 0.7102 0.4120 0.064 Uiso 1 1 calc R . .
O3E O 0.54265(14) 0.75074(9) 0.33697(10) 0.0506(6) Uiso 1 1 d . . .
C4E C 0.58918(19) 0.79540(12) 0.35805(14) 0.0415(7) Uiso 1 1 d . . .
H4E1 H 0.6505 0.7872 0.3790 0.050 Uiso 1 1 calc R . .
H4E2 H 0.5667 0.8126 0.3874 0.050 Uiso 1 1 calc R . .
C5E C 0.5807(2) 0.82923(13) 0.30543(15) 0.0470(7) Uiso 1 1 d . . .
H5E1 H 0.5996 0.8111 0.2754 0.071 Uiso 1 1 calc R . .
H5E2 H 0.6164 0.8595 0.3193 0.071 Uiso 1 1 calc R . .
H5E3 H 0.5205 0.8394 0.2869 0.071 Uiso 1 1 calc R . .
C1F C 0.6554(3) 0.67153(18) 0.2325(2) 0.0734(12) Uiso 1 1 d . . .
H1F1 H 0.6135 0.6450 0.2136 0.110 Uiso 1 1 calc R . .
H1F2 H 0.6686 0.6909 0.2008 0.110 Uiso 1 1 calc R . .
H1F3 H 0.6313 0.6943 0.2560 0.110 Uiso 1 1 calc R . .
C2F C 0.7333(2) 0.64846(15) 0.27251(17) 0.0568(9) Uiso 1 1 d . . .
H2F1 H 0.7520 0.6209 0.2509 0.068 Uiso 1 1 calc R . .
H2F2 H 0.7797 0.6741 0.2851 0.068 Uiso 1 1 calc R . .
O3F O 0.71746(19) 0.62851(12) 0.32478(14) 0.0752(8) Uiso 1 1 d . . .
C4F C 0.7882(3) 0.60564(18) 0.3656(2) 0.0763(12) Uiso 1 1 d . . .
H4F1 H 0.8382 0.6288 0.3763 0.092 Uiso 1 1 calc R . .
H4F2 H 0.8031 0.5742 0.3480 0.092 Uiso 1 1 calc R . .
C5F C 0.7634(4) 0.5932(2) 0.4224(3) 0.115(2) Uiso 1 1 d . . .
H5F1 H 0.7514 0.6248 0.4403 0.173 Uiso 1 1 calc R . .
H5F2 H 0.8110 0.5753 0.4522 0.173 Uiso 1 1 calc R . .
H5F3 H 0.7121 0.5716 0.4107 0.173 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N50 Zn1 N57 109.74(7) . . ?
N50 Zn1 N1 112.50(7) . . ?
N57 Zn1 N1 104.05(7) . . ?
N50 Zn1 O88 112.09(8) . . ?
N57 Zn1 O88 107.81(8) . . ?
N1 Zn1 O88 110.25(8) . . ?
C5 N1 C2 106.82(18) . . ?
C5 N1 Zn1 129.36(15) . . ?
C2 N1 Zn1 123.22(15) . . ?
C3 C2 N1 108.5(2) . . ?
C3 C2 H2 125.8 . . ?
N1 C2 H2 125.8 . . ?
N4 C3 C2 106.9(2) . . ?
N4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C5 N4 C3 108.27(19) . . ?
C5 N4 C64 126.9(2) . . ?
C3 N4 C64 124.9(2) . . ?
N1 C5 N4 109.6(2) . . ?
N1 C5 C6 125.59(19) . . ?
N4 C5 C6 124.84(19) . . ?
O7 C6 C5 107.62(18) . . ?
O7 C6 H6A 110.2 . . ?
C5 C6 H6A 110.2 . . ?
O7 C6 H6B 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
C8 O7 C6 117.96(17) . . ?
C9 C8 O7 116.18(18) . . ?
C9 C8 C13 121.53(19) . . ?
O7 C8 C13 122.06(18) . . ?
C8 C9 C10 118.63(19) . . ?
C8 C9 C49 120.74(19) . . ?
C10 C9 C49 120.61(19) . . ?
C11 C10 C9 121.87(19) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 117.4(2) . . ?
C10 C11 C67 122.90(19) . . ?
C12 C11 C67 119.7(2) . . ?
C13 C12 C11 122.5(2) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C8 C13 C12 117.96(19) . . ?
C8 C13 C14 122.84(19) . . ?
C12 C13 C14 119.12(19) . . ?
C13 C14 C15 114.86(19) . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C20 119.70(19) . . ?
C16 C15 C14 122.77(18) . . ?
C20 C15 C14 117.52(19) . . ?
C15 C16 C17 120.68(19) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
N72 C17 C18 120.5(2) . . ?
N72 C17 C16 121.10(19) . . ?
C18 C17 C16 118.4(2) . . ?
C19 C18 C17 121.8(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 119.09(19) . . ?
C18 C19 C21 122.77(18) . . ?
C20 C19 C21 118.13(19) . . ?
O74 C20 C15 119.62(18) . . ?
O74 C20 C19 119.99(18) . . ?
C15 C20 C19 120.2(2) . . ?
C22 C21 C19 115.27(18) . . ?
C22 C21 H21A 108.5 . . ?
C19 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C19 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C27 117.82(19) . . ?
C23 C22 C21 121.45(18) . . ?
C27 C22 C21 120.72(19) . . ?
O56 C23 C22 118.84(18) . . ?
O56 C23 C24 119.34(18) . . ?
C22 C23 C24 121.65(18) . . ?
C25 C24 C23 118.30(19) . . ?
C25 C24 C28 121.68(18) . . ?
C23 C24 C28 119.94(18) . . ?
C24 C25 C26 122.28(19) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 117.45(19) . . ?
C25 C26 C76 122.53(19) . . ?
C27 C26 C76 120.0(2) . . ?
C22 C27 C26 122.5(2) . . ?
C22 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C24 C28 C29 112.98(17) . . ?
C24 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C24 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C34 118.90(19) . . ?
C30 C29 C28 120.46(19) . . ?
C34 C29 C28 120.63(19) . . ?
C29 C30 O81 120.08(18) . . ?
C29 C30 C31 120.96(19) . . ?
O81 C30 C31 118.83(18) . . ?
C32 C31 C30 118.79(19) . . ?
C32 C31 C35 122.39(19) . . ?
C30 C31 C35 118.79(19) . . ?
C31 C32 C33 120.8(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 N73 120.0(2) . . ?
C34 C33 C32 119.0(2) . . ?
N73 C33 C32 121.0(2) . . ?
C33 C34 C29 121.5(2) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C36 C35 C31 114.25(18) . . ?
C36 C35 H35A 108.7 . . ?
C31 C35 H35A 108.7 . . ?
C36 C35 H35B 108.7 . . ?
C31 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C37 C36 C41 118.63(19) . . ?
C37 C36 C35 120.7(2) . . ?
C41 C36 C35 120.6(2) . . ?
C36 C37 O63 118.38(18) . . ?
C36 C37 C38 121.6(2) . . ?
O63 C37 C38 119.86(19) . . ?
C39 C38 C37 117.9(2) . . ?
C39 C38 C42 120.44(18) . . ?
C37 C38 C42 121.6(2) . . ?
C38 C39 C40 122.81(19) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C41 C40 C39 116.9(2) . . ?
C41 C40 C84 123.6(2) . . ?
C39 C40 C84 119.52(19) . . ?
C40 C41 C36 122.1(2) . . ?
C40 C41 H41 118.9 . . ?
C36 C41 H41 118.9 . . ?
C38 C42 C43 114.63(17) . . ?
C38 C42 H42A 108.6 . . ?
C43 C42 H42A 108.6 . . ?
C38 C42 H42B 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C44 C43 C48 118.7(2) . . ?
C44 C43 C42 121.7(2) . . ?
C48 C43 C42 119.60(19) . . ?
C43 C44 C45 121.0(2) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 119.1(2) . . ?
C44 C45 N71 120.8(2) . . ?
C46 C45 N71 120.0(2) . . ?
C47 C46 C45 120.8(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C46 119.0(2) . . ?
C48 C47 C49 119.99(19) . . ?
C46 C47 C49 121.02(19) . . ?
C47 C48 O65 119.75(19) . . ?
C47 C48 C43 121.36(19) . . ?
O65 C48 C43 118.85(19) . . ?
C9 C49 C47 113.39(17) . . ?
C9 C49 H49A 108.9 . . ?
C47 C49 H49A 108.9 . . ?
C9 C49 H49B 108.9 . . ?
C47 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C54 N50 C51 106.40(17) . . ?
C54 N50 Zn1 125.86(15) . . ?
C51 N50 Zn1 127.50(13) . . ?
C52 C51 N50 108.75(18) . . ?
C52 C51 H51 125.6 . . ?
N50 C51 H51 125.6 . . ?
C51 C52 N53 106.70(19) . . ?
C51 C52 H52 126.6 . . ?
N53 C52 H52 126.6 . . ?
C54 N53 C52 108.28(17) . . ?
C54 N53 C80 124.90(18) . . ?
C52 N53 C80 126.82(19) . . ?
N50 C54 N53 109.86(18) . . ?
N50 C54 C55 124.98(18) . . ?
N53 C54 C55 124.87(18) . . ?
O56 C55 C54 108.28(17) . . ?
O56 C55 H55A 110.0 . . ?
C54 C55 H55A 110.0 . . ?
O56 C55 H55B 110.0 . . ?
C54 C55 H55B 110.0 . . ?
H55A C55 H55B 108.4 . . ?
C23 O56 C55 116.03(15) . . ?
C61 N57 C58 106.68(18) . . ?
C61 N57 Zn1 126.63(14) . . ?
C58 N57 Zn1 126.65(14) . . ?
C59 C58 N57 108.68(19) . . ?
C59 C58 H58 125.7 . . ?
N57 C58 H58 125.7 . . ?
C58 C59 N60 106.89(19) . . ?
C58 C59 H59 126.6 . . ?
N60 C59 H59 126.6 . . ?
C61 N60 C59 107.92(18) . . ?
C61 N60 C83 126.5(2) . . ?
C59 N60 C83 125.5(2) . . ?
N57 C61 N60 109.82(18) . . ?
N57 C61 C62 125.21(19) . . ?
N60 C61 C62 124.89(19) . . ?
O63 C62 C61 108.99(17) . . ?
O63 C62 H62A 109.9 . . ?
C61 C62 H62A 109.9 . . ?
O63 C62 H62B 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C37 O63 C62 116.18(16) . . ?
N4 C64 H64A 109.5 . . ?
N4 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N4 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C48 O65 C66 113.82(19) . . ?
O65 C66 H66A 109.5 . . ?
O65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
O65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C11 112.46(19) . . ?
C69 C67 C70 108.3(2) . . ?
C11 C67 C70 109.67(19) . . ?
C69 C67 C68 108.4(2) . . ?
C11 C67 C68 109.1(2) . . ?
C70 C67 C68 108.9(2) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C45 N71 H71A 120.0 . . ?
C45 N71 H71B 120.0 . . ?
H71A N71 H71B 120.0 . . ?
C17 N72 H72A 120.0 . . ?
C17 N72 H72B 120.0 . . ?
H72A N72 H72B 120.0 . . ?
C33 N73 H73A 120.0 . . ?
C33 N73 H73B 120.0 . . ?
H73A N73 H73B 120.0 . . ?
C20 O74 C75 115.32(19) . . ?
O74 C75 H75A 109.5 . . ?
O74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C78 C76 C79 109.8(2) . . ?
C78 C76 C77 108.4(2) . . ?
C79 C76 C77 106.7(2) . . ?
C78 C76 C26 108.6(2) . . ?
C79 C76 C26 112.0(2) . . ?
C77 C76 C26 111.27(19) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N53 C80 H80A 109.5 . . ?
N53 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N53 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C30 O81 C82 115.09(18) . . ?
O81 C82 H82A 109.5 . . ?
O81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N60 C83 H83A 109.5 . . ?
N60 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N60 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C40 109.3(2) . . ?
C85 C84 C87 109.4(2) . . ?
C40 C84 C87 112.1(2) . . ?
C85 C84 C86 110.1(2) . . ?
C40 C84 C86 108.93(19) . . ?
C87 C84 C86 106.9(2) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O4A Cl1A O3A 111.46(15) . . ?
O4A Cl1A O1A 108.10(18) . . ?
O3A Cl1A O1A 107.56(17) . . ?
O4A Cl1A O2A 110.72(15) . . ?
O3A Cl1A O2A 111.16(16) . . ?
O1A Cl1A O2A 107.66(17) . . ?
O4B Cl1B O3B 110.59(14) . . ?
O4B Cl1B O1B 109.98(13) . . ?
O3B Cl1B O1B 109.07(13) . . ?
O4B Cl1B O2B 108.92(13) . . ?
O3B Cl1B O2B 109.76(15) . . ?
O1B Cl1B O2B 108.49(13) . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
O3C C2C C1C 109.9(2) . . ?
O3C C2C H2C1 109.7 . . ?
C1C C2C H2C1 109.7 . . ?
O3C C2C H2C2 109.7 . . ?
C1C C2C H2C2 109.7 . . ?
H2C1 C2C H2C2 108.2 . . ?
C2C O3C C4C 112.9(2) . . ?
O3C C4C C5C 109.3(3) . . ?
O3C C4C H4C1 109.8 . . ?
C5C C4C H4C1 109.8 . . ?
O3C C4C H4C2 109.8 . . ?
C5C C4C H4C2 109.8 . . ?
H4C1 C4C H4C2 108.3 . . ?
C4C C5C H5C1 109.5 . . ?
C4C C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 109.5 . . ?
C4C C5C H5C3 109.5 . . ?
H5C1 C5C H5C3 109.5 . . ?
H5C2 C5C H5C3 109.5 . . ?
C2D C1D H1D1 109.5 . . ?
C2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
C2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
O3D C2D C1D 109.2(2) . . ?
O3D C2D H2D1 109.8 . . ?
C1D C2D H2D1 109.8 . . ?
O3D C2D H2D2 109.8 . . ?
C1D C2D H2D2 109.8 . . ?
H2D1 C2D H2D2 108.3 . . ?
C4D O3D C2D 112.6(2) . . ?
O3D C4D C5D 109.9(2) . . ?
O3D C4D H4D1 109.7 . . ?
C5D C4D H4D1 109.7 . . ?
O3D C4D H4D2 109.7 . . ?
C5D C4D H4D2 109.7 . . ?
H4D1 C4D H4D2 108.2 . . ?
C4D C5D H5D1 109.5 . . ?
C4D C5D H5D2 109.5 . . ?
H5D1 C5D H5D2 109.5 . . ?
C4D C5D H5D3 109.5 . . ?
H5D1 C5D H5D3 109.5 . . ?
H5D2 C5D H5D3 109.5 . . ?
C2E C1E H1E1 109.5 . . ?
C2E C1E H1E2 109.5 . . ?
H1E1 C1E H1E2 109.5 . . ?
C2E C1E H1E3 109.5 . . ?
H1E1 C1E H1E3 109.5 . . ?
H1E2 C1E H1E3 109.5 . . ?
O3E C2E C1E 108.8(3) . . ?
O3E C2E H2E1 109.9 . . ?
C1E C2E H2E1 109.9 . . ?
O3E C2E H2E2 109.9 . . ?
C1E C2E H2E2 109.9 . . ?
H2E1 C2E H2E2 108.3 . . ?
C4E O3E C2E 112.2(2) . . ?
O3E C4E C5E 108.8(3) . . ?
O3E C4E H4E1 109.9 . . ?
C5E C4E H4E1 109.9 . . ?
O3E C4E H4E2 109.9 . . ?
C5E C4E H4E2 109.9 . . ?
H4E1 C4E H4E2 108.3 . . ?
C4E C5E H5E1 109.5 . . ?
C4E C5E H5E2 109.5 . . ?
H5E1 C5E H5E2 109.5 . . ?
C4E C5E H5E3 109.5 . . ?
H5E1 C5E H5E3 109.5 . . ?
H5E2 C5E H5E3 109.5 . . ?
C2F C1F H1F1 109.5 . . ?
C2F C1F H1F2 109.5 . . ?
H1F1 C1F H1F2 109.5 . . ?
C2F C1F H1F3 109.5 . . ?
H1F1 C1F H1F3 109.5 . . ?
H1F2 C1F H1F3 109.5 . . ?
O3F C2F C1F 109.3(3) . . ?
O3F C2F H2F1 109.8 . . ?
C1F C2F H2F1 109.8 . . ?
O3F C2F H2F2 109.8 . . ?
C1F C2F H2F2 109.8 . . ?
H2F1 C2F H2F2 108.3 . . ?
C4F O3F C2F 113.5(3) . . ?
O3F C4F C5F 106.4(4) . . ?
O3F C4F H4F1 110.4 . . ?
C5F C4F H4F1 110.4 . . ?
O3F C4F H4F2 110.4 . . ?
C5F C4F H4F2 110.4 . . ?
H4F1 C4F H4F2 108.6 . . ?
C4F C5F H5F1 109.5 . . ?
C4F C5F H5F2 109.5 . . ?
H5F1 C5F H5F2 109.5 . . ?
C4F C5F H5F3 109.5 . . ?
H5F1 C5F H5F3 109.5 . . ?
H5F2 C5F H5F3 109.5 . . ?
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 N50 1.9766(17) . ?
Zn1 N57 1.9972(18) . ?
Zn1 N1 1.9980(17) . ?
Zn1 O88 2.041(2) . ?
N1 C5 1.330(3) . ?
N1 C2 1.377(3) . ?
C2 C3 1.360(3) . ?
C2 H2 0.9500 . ?
C3 N4 1.356(3) . ?
C3 H3 0.9500 . ?
N4 C5 1.350(3) . ?
N4 C64 1.463(3) . ?
C5 C6 1.489(3) . ?
C6 O7 1.440(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
O7 C8 1.392(2) . ?
C8 C9 1.392(3) . ?
C8 C13 1.394(3) . ?
C9 C10 1.399(3) . ?
C9 C49 1.509(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 C67 1.531(3) . ?
C12 C13 1.397(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.508(3) . ?
C14 C15 1.529(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.393(3) . ?
C15 C20 1.400(3) . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 N72 1.393(3) . ?
C17 C18 1.399(3) . ?
C18 C19 1.382(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.402(3) . ?
C19 C21 1.523(3) . ?
C20 O74 1.385(3) . ?
C21 C22 1.507(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.395(3) . ?
C22 C27 1.395(3) . ?
C23 O56 1.393(2) . ?
C23 C24 1.397(3) . ?
C24 C25 1.391(3) . ?
C24 C28 1.507(3) . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.397(3) . ?
C26 C76 1.536(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.525(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.389(3) . ?
C29 C34 1.390(3) . ?
C30 O81 1.390(2) . ?
C30 C31 1.403(3) . ?
C31 C32 1.392(3) . ?
C31 C35 1.519(3) . ?
C32 C33 1.400(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 N73 1.396(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.510(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.385(3) . ?
C36 C41 1.402(3) . ?
C37 O63 1.393(3) . ?
C37 C38 1.400(3) . ?
C38 C39 1.387(3) . ?
C38 C42 1.504(3) . ?
C39 C40 1.409(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(3) . ?
C40 C84 1.527(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.518(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.394(3) . ?
C43 C48 1.399(3) . ?
C44 C45 1.394(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(3) . ?
C45 N71 1.405(3) . ?
C46 C47 1.395(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(3) . ?
C47 C49 1.522(3) . ?
C48 O65 1.396(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
N50 C54 1.340(2) . ?
N50 C51 1.385(3) . ?
C51 C52 1.361(3) . ?
C51 H51 0.9500 . ?
C52 N53 1.368(3) . ?
C52 H52 0.9500 . ?
N53 C54 1.347(3) . ?
N53 C80 1.466(3) . ?
C54 C55 1.490(3) . ?
C55 O56 1.445(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N57 C61 1.331(3) . ?
N57 C58 1.383(3) . ?
C58 C59 1.349(3) . ?
C58 H58 0.9500 . ?
C59 N60 1.372(3) . ?
C59 H59 0.9500 . ?
N60 C61 1.346(3) . ?
N60 C83 1.472(3) . ?
C61 C62 1.490(3) . ?
C62 O63 1.449(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O65 C66 1.433(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.526(3) . ?
C67 C70 1.533(3) . ?
C67 C68 1.547(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N71 H71A 0.8800 . ?
N71 H71B 0.8800 . ?
N72 H72A 0.8800 . ?
N72 H72B 0.8800 . ?
N73 H73A 0.8800 . ?
N73 H73B 0.8800 . ?
O74 C75 1.429(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.517(4) . ?
C76 C79 1.529(4) . ?
C76 C77 1.533(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O81 C82 1.418(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.523(4) . ?
C84 C87 1.528(3) . ?
C84 C86 1.540(3) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
Cl1A O4A 1.412(2) . ?
Cl1A O3A 1.424(2) . ?
Cl1A O1A 1.424(2) . ?
Cl1A O2A 1.430(2) . ?
Cl1B O4B 1.427(2) . ?
Cl1B O3B 1.431(2) . ?
Cl1B O1B 1.4369(19) . ?
Cl1B O2B 1.4417(19) . ?
C1C C2C 1.482(4) . ?
C1C H1C1 0.9800 . ?
C1C H1C2 0.9800 . ?
C1C H1C3 0.9800 . ?
C2C O3C 1.417(3) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
O3C C4C 1.423(3) . ?
C4C C5C 1.488(5) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C H5C1 0.9800 . ?
C5C H5C2 0.9800 . ?
C5C H5C3 0.9800 . ?
C1D C2D 1.507(4) . ?
C1D H1D1 0.9800 . ?
C1D H1D2 0.9800 . ?
C1D H1D3 0.9800 . ?
C2D O3D 1.425(3) . ?
C2D H2D1 0.9900 . ?
C2D H2D2 0.9900 . ?
O3D C4D 1.420(3) . ?
C4D C5D 1.500(4) . ?
C4D H4D1 0.9900 . ?
C4D H4D2 0.9900 . ?
C5D H5D1 0.9800 . ?
C5D H5D2 0.9800 . ?
C5D H5D3 0.9800 . ?
C1E C2E 1.509(6) . ?
C1E H1E1 0.9800 . ?
C1E H1E2 0.9800 . ?
C1E H1E3 0.9800 . ?
C2E O3E 1.427(4) . ?
C2E H2E1 0.9900 . ?
C2E H2E2 0.9900 . ?
O3E C4E 1.402(4) . ?
C4E C5E 1.486(4) . ?
C4E H4E1 0.9900 . ?
C4E H4E2 0.9900 . ?
C5E H5E1 0.9800 . ?
C5E H5E2 0.9800 . ?
C5E H5E3 0.9800 . ?
C1F C2F 1.449(5) . ?
C1F H1F1 0.9800 . ?
C1F H1F2 0.9800 . ?
C1F H1F3 0.9800 . ?
C2F O3F 1.428(5) . ?
C2F H2F1 0.9900 . ?
C2F H2F2 0.9900 . ?
O3F C4F 1.377(5) . ?
C4F C5F 1.544(8) . ?
C4F H4F1 0.9900 . ?
C4F H4F2 0.9900 . ?
C5F H5F1 0.9800 . ?
C5F H5F2 0.9800 . ?
C5F H5F3 0.9800 . ?
