#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180144 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104116.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_7104116
loop_
_publ_author_name
'Lewiński, Janusz'
'Suwała, Karolina'
'Kaczorowski, Tomasz'
'Gałezowski, Michał'
'Gryko, Daniel T'
'Justyniak, Iwona'
'Lipkowski, Janusz'
_publ_section_title
;
 Oxygenation of alkylzinc complexes with pyrrolylketiminate ligand:
 access to alkylperoxide versus oxo-encapsulated complexes.
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              215
_journal_page_last               217
_journal_paper_doi               10.1039/b813315h
_journal_volume                  34
_journal_year                    2008
_chemical_formula_sum            'C47 H62 N8 O4 Zn3'
_chemical_formula_weight         999.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.2702(10)
_cell_angle_beta                 98.1488(10)
_cell_angle_gamma                94.0181(10)
_cell_formula_units_Z            4
_cell_length_a                   14.6481(3)
_cell_length_b                   18.5359(3)
_cell_length_c                   18.7841(4)
_cell_measurement_reflns_used    27823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.713
_cell_measurement_theta_min      0.998
_cell_volume                     5029.93(17)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
_computing_molecular_graphics
;
DIAMOND v2.1 (Brandenburg, 1999)
Ortep-3 for Windows, L.J.Farrugia (1997) J.Appl.Cryst. 30, 565,
ORTEP III (Burnett, Johnson, 1996)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997),

;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
226 frames, ω rotation 1.6° per frame (50s per frame)
34 frames, ω rotation 1.6° per frame (50s per frame)
16 frames, ω rotation 1.6° per frame (50s per frame)
21 frames, ω rotation 1.6° per frame (50s per frame)
35 frames, ω rotation 1.6° per frame (50s per frame)
52 frames, ω rotation 1.6° per frame (50s per frame)
;
_diffrn_measurement_device       'κ-geometry diffractometr'
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector ω 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25362
_diffrn_reflns_theta_full        22.72
_diffrn_reflns_theta_max         22.72
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         13525
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0647
_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)+(0.0654P)²+22.8437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                10061
_reflns_number_total             13525
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b813315h.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7104116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.2369(4) 0.4228(3) 0.1136(3) 0.0443(18) Uani 1 1 d D . .
C5 C 0.4508(4) 0.6192(3) 0.3007(4) 0.0358(16) Uani 1 1 d . . .
C6 C 0.4771(4) 0.5419(3) 0.2871(4) 0.0407(17) Uani 1 1 d . . .
H6A H 0.4795 0.5161 0.3318 0.061 Uiso 1 1 calc R . .
H6B H 0.5379 0.5435 0.2709 0.061 Uiso 1 1 calc R . .
H6C H 0.4308 0.5167 0.2500 0.061 Uiso 1 1 calc R . .
C7 C 0.4419(5) 0.6598(4) 0.2302(4) 0.0461(19) Uani 1 1 d . . .
H7A H 0.4013 0.6304 0.1924 0.069 Uiso 1 1 calc R . .
H7B H 0.5032 0.6686 0.2156 0.069 Uiso 1 1 calc R . .
H7C H 0.4156 0.7062 0.2380 0.069 Uiso 1 1 calc R . .
C8 C 0.5164(5) 0.6598(4) 0.3608(4) 0.0470(18) Uani 1 1 d . . .
H8A H 0.4931 0.7067 0.3715 0.071 Uiso 1 1 calc R . .
H8B H 0.5777 0.6674 0.3460 0.071 Uiso 1 1 calc R . .
H8C H 0.5208 0.6314 0.4040 0.071 Uiso 1 1 calc R . .
C9 C 0.2686(5) 0.1807(4) 0.1965(4) 0.0464(19) Uani 1 1 d . . .
H9 H 0.2110 0.1831 0.1666 0.056 Uiso 1 1 calc R . .
C10 C 0.3233(6) 0.1228(4) 0.1966(4) 0.053(2) Uani 1 1 d . . .
H10 H 0.3098 0.0791 0.1678 0.063 Uiso 1 1 calc R . .
C11 C 0.4023(5) 0.1410(3) 0.2473(4) 0.0445(19) Uani 1 1 d . . .
H11 H 0.4530 0.1123 0.2594 0.053 Uiso 1 1 calc R . .
C12 C 0.3914(5) 0.2099(3) 0.2764(4) 0.0361(16) Uani 1 1 d . . .
C13 C 0.4452(4) 0.2559(3) 0.3326(3) 0.0319(15) Uani 1 1 d . . .
C14 C 0.5371(5) 0.2428(4) 0.3733(4) 0.0442(18) Uani 1 1 d . . .
H14A H 0.5866 0.2480 0.3427 0.053 Uiso 1 1 calc R . .
H14B H 0.5365 0.1941 0.3932 0.053 Uiso 1 1 calc R . .
C15 C 0.5492(6) 0.3030(4) 0.4338(4) 0.059(2) Uani 1 1 d . . .
H15A H 0.5359 0.2832 0.4797 0.071 Uiso 1 1 calc R . .
H15B H 0.6129 0.3263 0.4409 0.071 Uiso 1 1 calc R . .
C16 C 0.4792(4) 0.3569(4) 0.4072(4) 0.0382(16) Uani 1 1 d . . .
H16A H 0.4470 0.3739 0.4470 0.046 Uiso 1 1 calc R . .
H16B H 0.5103 0.3993 0.3877 0.046 Uiso 1 1 calc R . .
C17 C 0.1006(5) 0.2750(4) 0.3190(5) 0.062(2) Uani 1 1 d . . .
H17A H 0.0609 0.2942 0.2780 0.074 Uiso 1 1 calc R . .
H17B H 0.1204 0.2276 0.3035 0.074 Uiso 1 1 calc R . .
C18 C 0.0507(5) 0.2677(4) 0.3815(6) 0.074(3) Uani 1 1 d . . .
H18A H 0.0591 0.2200 0.4025 0.089 Uiso 1 1 calc R . .
H18B H -0.0163 0.2720 0.3669 0.089 Uiso 1 1 calc R . .
C19 C 0.0911(5) 0.3285(4) 0.4362(5) 0.061(2) Uani 1 1 d . . .
H19A H 0.0472 0.3664 0.4391 0.073 Uiso 1 1 calc R . .
H19B H 0.1077 0.3099 0.4847 0.073 Uiso 1 1 calc R . .
C20 C 0.1756(4) 0.3570(3) 0.4063(4) 0.0305(15) Uani 1 1 d . . .
C21 C 0.2384(4) 0.4140(3) 0.4416(3) 0.0214(13) Uani 1 1 d . . .
C22 C 0.2633(5) 0.4288(3) 0.5157(3) 0.0357(16) Uani 1 1 d . . .
H22 H 0.2387 0.4042 0.5530 0.043 Uiso 1 1 calc R . .
C23 C 0.3306(5) 0.4862(3) 0.5244(3) 0.0356(16) Uani 1 1 d . . .
H23 H 0.3620 0.5077 0.5687 0.043 Uiso 1 1 calc R . .
C24 C 0.3431(4) 0.5059(3) 0.4563(3) 0.0265(14) Uani 1 1 d . . .
H24 H 0.3847 0.5448 0.4467 0.032 Uiso 1 1 calc R . .
C25 C 0.0431(5) 0.4494(4) 0.2590(5) 0.060(2) Uani 1 1 d . . .
H25 H 0.0548 0.4219 0.2179 0.071 Uiso 1 1 calc R . .
C26 C -0.0363(6) 0.4436(4) 0.2851(6) 0.067(2) Uani 1 1 d . . .
H26 H -0.0908 0.4149 0.2650 0.080 Uiso 1 1 calc R . .
C27 C -0.0240(5) 0.4876(4) 0.3474(5) 0.060(3) Uani 1 1 d . . .
H27 H -0.0671 0.4924 0.3803 0.072 Uiso 1 1 calc R . .
C28 C 0.0659(4) 0.5245(3) 0.3529(4) 0.0339(15) Uani 1 1 d . . .
C29 C 0.1114(5) 0.5800(4) 0.4021(3) 0.0404(18) Uani 1 1 d . . .
C30 C 0.1005(7) 0.5828(5) 0.4800(4) 0.075(3) Uani 1 1 d . . .
H30A H 0.0344 0.5801 0.4863 0.090 Uiso 1 1 calc R . .
H30B H 0.1306 0.5428 0.5051 0.090 Uiso 1 1 calc R . .
C31 C 0.1478(7) 0.6543(6) 0.5068(4) 0.089(4) Uani 1 1 d . . .
H31A H 0.1852 0.6505 0.5545 0.107 Uiso 1 1 calc R . .
H31B H 0.1020 0.6904 0.5112 0.107 Uiso 1 1 calc R . .
C32 C 0.2110(6) 0.6766(5) 0.4500(5) 0.070(3) Uani 1 1 d . . .
H32A H 0.2097 0.7289 0.4413 0.085 Uiso 1 1 calc R . .
H32B H 0.2757 0.6654 0.4655 0.085 Uiso 1 1 calc R . .
C33 C -0.0005(5) 0.6108(4) 0.1801(4) 0.0452(18) Uani 1 1 d . . .
H33A H -0.0302 0.5865 0.2178 0.054 Uiso 1 1 calc R . .
H33B H 0.0173 0.5735 0.1467 0.054 Uiso 1 1 calc R . .
C34 C -0.0665(6) 0.6615(5) 0.1393(5) 0.071(3) Uani 1 1 d . . .
H34A H -0.0899 0.6410 0.0901 0.085 Uiso 1 1 calc R . .
H34B H -0.1197 0.6690 0.1651 0.085 Uiso 1 1 calc R . .
C35 C -0.0085(6) 0.7317(5) 0.1367(4) 0.068(3) Uani 1 1 d . . .
H35A H 0.0078 0.7382 0.0878 0.082 Uiso 1 1 calc R . .
H35B H -0.0417 0.7735 0.1507 0.082 Uiso 1 1 calc R . .
C36 C 0.0762(5) 0.7237(4) 0.1900(4) 0.050(2) Uani 1 1 d . . .
C37 C 0.1489(5) 0.7767(4) 0.2156(5) 0.060(3) Uani 1 1 d . . .
C38 C 0.1644(7) 0.8493(5) 0.2006(6) 0.089(4) Uani 1 1 d . . .
H38 H 0.1252 0.8769 0.1695 0.106 Uiso 1 1 calc R . .
C39 C 0.2487(8) 0.8726(5) 0.2405(8) 0.117(5) Uani 1 1 d . . .
H39 H 0.2794 0.9196 0.2412 0.141 Uiso 1 1 calc R . .
C40 C 0.2806(6) 0.8143(4) 0.2798(8) 0.112(5) Uani 1 1 d . . .
H40 H 0.3364 0.8159 0.3126 0.134 Uiso 1 1 calc R . .
C41 C -0.4428(4) 0.8908(3) 0.2145(3) 0.0298(14) Uani 1 1 d . . .
C42 C -0.4322(5) 0.8525(4) 0.2846(4) 0.0421(17) Uani 1 1 d . . .
H42A H -0.4065 0.8058 0.2773 0.063 Uiso 1 1 calc R . .
H42B H -0.4929 0.8444 0.3005 0.063 Uiso 1 1 calc R . .
H42C H -0.3905 0.8825 0.3214 0.063 Uiso 1 1 calc R . .
C43 C -0.5114(5) 0.8488(4) 0.1562(4) 0.0415(17) Uani 1 1 d . . .
H43A H -0.5124 0.8732 0.1107 0.062 Uiso 1 1 calc R . .
H43B H -0.5733 0.8468 0.1705 0.062 Uiso 1 1 calc R . .
H43C H -0.4927 0.7996 0.1499 0.062 Uiso 1 1 calc R . .
C44 C -0.4695(4) 0.9684(3) 0.2235(4) 0.0355(16) Uani 1 1 d . . .
H44A H -0.4228 0.9958 0.2587 0.053 Uiso 1 1 calc R . .
H44B H -0.5298 0.9681 0.2404 0.053 Uiso 1 1 calc R . .
H44C H -0.4732 0.9913 0.1771 0.053 Uiso 1 1 calc R . .
C49 C -0.2695(5) 0.6937(4) 0.2438(5) 0.054(2) Uani 1 1 d . . .
H49 H -0.3282 0.6899 0.2145 0.065 Uiso 1 1 calc R . .
C50 C -0.2288(6) 0.6367(4) 0.2821(5) 0.059(2) Uani 1 1 d . . .
H50 H -0.2544 0.5880 0.2812 0.071 Uiso 1 1 calc R . .
C51 C -0.1461(5) 0.6640(4) 0.3206(4) 0.050(2) Uani 1 1 d . . .
H51 H -0.1044 0.6394 0.3527 0.060 Uiso 1 1 calc R . .
C52 C -0.1368(5) 0.7361(3) 0.3020(4) 0.0391(17) Uani 1 1 d . . .
C53 C -0.0654(5) 0.7915(4) 0.3239(3) 0.0369(16) Uani 1 1 d . . .
C54 C 0.0220(5) 0.7875(4) 0.3761(4) 0.0468(19) Uani 1 1 d . . .
H54A H 0.0077 0.7796 0.4253 0.056 Uiso 1 1 calc R . .
H54B H 0.0580 0.7477 0.3613 0.056 Uiso 1 1 calc R . .
C55 C 0.0736(6) 0.8589(5) 0.3731(6) 0.085(3) Uani 1 1 d . . .
H55A H 0.1311 0.8533 0.3522 0.102 Uiso 1 1 calc R . .
H55B H 0.0899 0.8824 0.4220 0.102 Uiso 1 1 calc R . .
C56 C 0.0088(4) 0.9040(4) 0.3256(4) 0.0402(17) Uani 1 1 d . . .
H56A H -0.0097 0.9452 0.3541 0.048 Uiso 1 1 calc R . .
H56B H 0.0394 0.9232 0.2858 0.048 Uiso 1 1 calc R . .
C57 C -0.2341(5) 0.8085(4) 0.0679(3) 0.0456(19) Uani 1 1 d . . .
H57A H -0.2338 0.7588 0.0853 0.055 Uiso 1 1 calc R . .
H57B H -0.2989 0.8214 0.0573 0.055 Uiso 1 1 calc R . .
C58 C -0.1872(6) 0.8140(4) 0.0028(4) 0.057(2) Uani 1 1 d . . .
H58A H -0.2327 0.8085 -0.0417 0.069 Uiso 1 1 calc R . .
H58B H -0.1425 0.7765 0.0013 0.069 Uiso 1 1 calc R . .
C59 C -0.1382(5) 0.8890(4) 0.0112(4) 0.051(2) Uani 1 1 d . . .
H59A H -0.1755 0.9242 -0.0159 0.061 Uiso 1 1 calc R . .
H59B H -0.0770 0.8892 -0.0054 0.061 Uiso 1 1 calc R . .
C60 C -0.1285(4) 0.9058(3) 0.0919(3) 0.0302(15) Uani 1 1 d . . .
C61 C -0.0729(4) 0.9658(3) 0.1301(4) 0.0367(17) Uani 1 1 d . A .
C62 C 0.0125(5) 0.9951(4) 0.1165(4) 0.0494(19) Uani 1 1 d . . .
H62 H 0.0441 0.9822 0.0776 0.059 Uiso 1 1 calc R . .
C63 C 0.0415(5) 1.0463(4) 0.1709(5) 0.054(2) Uani 1 1 d . . .
H63 H 0.0992 1.0742 0.1777 0.065 Uiso 1 1 calc R . .
C64 C -0.0274(5) 1.0510(3) 0.2148(4) 0.0454(19) Uani 1 1 d . A .
H64 H -0.0249 1.0839 0.2552 0.054 Uiso 1 1 calc R . .
C65 C -0.3466(4) 0.9925(3) 0.0481(3) 0.0234(13) Uani 1 1 d . A .
H65 H -0.3863 0.9549 0.0628 0.028 Uiso 1 1 calc R . .
C66 C -0.3427(4) 1.0075(3) -0.0224(3) 0.0309(15) Uani 1 1 d . . .
H66 H -0.3792 0.9839 -0.0638 0.037 Uiso 1 1 calc R . .
C67 C -0.2743(4) 1.0646(3) -0.0215(3) 0.0312(15) Uani 1 1 d . . .
H67 H -0.2536 1.0862 -0.0620 0.037 Uiso 1 1 calc R . .
C68 C -0.2426(4) 1.0832(3) 0.0515(3) 0.0238(13) Uani 1 1 d . A .
C69 C -0.1750(4) 1.1405(3) 0.0798(3) 0.0275(14) Uani 1 1 d . A .
C70 C -0.0980(5) 1.1652(4) 0.0383(4) 0.0478(19) Uani 1 1 d . . .
H70A H -0.0606 1.1246 0.0280 0.057 Uiso 1 1 calc R . .
H70B H -0.1230 1.1857 -0.0076 0.057 Uiso 1 1 calc R . .
C71 C -0.0413(5) 1.2224(4) 0.0885(4) 0.053(2) Uani 1 1 d . . .
H71A H -0.0397 1.2696 0.0658 0.063 Uiso 1 1 calc R . .
H71B H 0.0230 1.2087 0.1011 0.063 Uiso 1 1 calc R . .
C72 C -0.0889(5) 1.2265(4) 0.1555(5) 0.052(2) Uani 1 1 d . A .
H72A H -0.0474 1.2126 0.1982 0.062 Uiso 1 1 calc R . .
H72B H -0.1063 1.2764 0.1647 0.062 Uiso 1 1 calc R . .
C73 C -0.4641(4) 1.1451(3) 0.0854(3) 0.0344(15) Uani 1 1 d . A .
H73A H -0.4955 1.1033 0.1056 0.041 Uiso 1 1 calc R . .
H73B H -0.4308 1.1272 0.0468 0.041 Uiso 1 1 calc R . .
C74 C -0.5334(5) 1.1976(4) 0.0565(4) 0.0478(18) Uani 1 1 d . . .
H74A H -0.5970 1.1740 0.0494 0.057 Uiso 1 1 calc R . .
H74B H -0.5195 1.2155 0.0100 0.057 Uiso 1 1 calc R . .
C75 C -0.5230(5) 1.2600(4) 0.1144(4) 0.0428(17) Uani 1 1 d . . .
H75A H -0.5215 1.3078 0.0925 0.051 Uiso 1 1 calc R . .
H75B H -0.5737 1.2565 0.1441 0.051 Uiso 1 1 calc R . .
C76 C -0.4326(4) 1.2482(3) 0.1573(3) 0.0297(14) Uani 1 1 d . A .
C77 C -0.3795(4) 1.2966(3) 0.2118(3) 0.0323(15) Uani 1 1 d . A .
C78 C -0.3931(5) 1.3656(4) 0.2392(4) 0.0470(19) Uani 1 1 d . . .
H78 H -0.4448 1.3930 0.2260 0.056 Uiso 1 1 calc R . .
C79 C -0.3153(6) 1.3865(4) 0.2901(4) 0.055(2) Uani 1 1 d . . .
H79 H -0.3036 1.4308 0.3180 0.066 Uiso 1 1 calc R . .
C80 C -0.2583(5) 1.3290(4) 0.2915(4) 0.0443(18) Uani 1 1 d . A .
H80 H -0.2006 1.3282 0.3216 0.053 Uiso 1 1 calc R . .
C81 C 0.2972(6) 0.7331(4) 0.0615(5) 0.066(2) Uani 1 1 d . . .
H81A H 0.3508 0.7096 0.0847 0.099 Uiso 1 1 calc R . .
H81B H 0.2609 0.7496 0.0982 0.099 Uiso 1 1 calc R . .
H81C H 0.3186 0.7747 0.0360 0.099 Uiso 1 1 calc R . .
C82 C 0.2391(5) 0.6808(4) 0.0097(4) 0.0470(19) Uani 1 1 d . . .
C83 C 0.1636(5) 0.6452(4) 0.0306(4) 0.0513(19) Uani 1 1 d . . .
H83 H 0.1491 0.6552 0.0775 0.062 Uiso 1 1 calc R . .
C84 C 0.1092(7) 0.5959(5) -0.0140(5) 0.068(2) Uani 1 1 d . . .
H84 H 0.0562 0.5729 0.0019 0.081 Uiso 1 1 calc R . .
C85 C 0.1283(6) 0.5782(4) -0.0816(6) 0.077(3) Uani 1 1 d . . .
H85 H 0.0909 0.5426 -0.1125 0.093 Uiso 1 1 calc R . .
C86 C 0.2063(7) 0.6156(5) -0.1028(5) 0.077(3) Uani 1 1 d . . .
H86 H 0.2216 0.6051 -0.1494 0.093 Uiso 1 1 calc R . .
C87 C 0.2608(5) 0.6668(5) -0.0580(4) 0.056(2) Uani 1 1 d . . .
H87 H 0.3126 0.6921 -0.0736 0.068 Uiso 1 1 calc R . .
O3 O 0.2898(3) 0.5840(2) 0.2730(2) 0.0291(10) Uani 1 1 d . C .
O4 O 0.3646(3) 0.6171(2) 0.3291(2) 0.0330(10) Uani 1 1 d . . .
O5 O -0.2817(3) 0.9268(2) 0.2367(2) 0.0305(10) Uani 1 1 d . A .
O6 O -0.3583(3) 0.8906(2) 0.1829(2) 0.0279(9) Uani 1 1 d . . .
O7 O -0.2456(4) 1.0984(3) 0.2556(2) 0.0668(18) Uani 1 1 d D . .
N1 N 0.3093(4) 0.2340(3) 0.2455(3) 0.0357(13) Uani 1 1 d . C .
N2 N 0.4136(3) 0.3170(3) 0.3506(3) 0.0285(12) Uani 1 1 d . C .
N3 N 0.1819(3) 0.3263(3) 0.3442(3) 0.0319(12) Uani 1 1 d . C .
N4 N 0.2885(3) 0.4626(2) 0.4044(2) 0.0183(10) Uani 1 1 d . . .
N5 N 0.1058(3) 0.4986(2) 0.2971(3) 0.0293(12) Uani 1 1 d . . .
N6 N 0.1690(4) 0.6319(3) 0.3856(3) 0.0325(13) Uani 1 1 d . C .
N7 N 0.0804(4) 0.6577(3) 0.2124(3) 0.0365(13) Uani 1 1 d . C .
N8 N 0.2203(4) 0.7555(3) 0.2641(4) 0.060(2) Uani 1 1 d . C .
N9 N -0.2115(4) 0.7541(3) 0.2557(3) 0.0401(14) Uani 1 1 d . A .
N10 N -0.0718(3) 0.8547(3) 0.2974(3) 0.0321(12) Uani 1 1 d . A .
N11 N -0.1788(3) 0.8612(3) 0.1221(2) 0.0260(11) Uani 1 1 d . A .
N12 N -0.0993(3) 1.0006(3) 0.1905(3) 0.0302(12) Uani 1 1 d . . .
N13 N -0.2870(3) 1.0378(2) 0.0943(2) 0.0200(10) Uani 1 1 d . . .
N14 N -0.1730(3) 1.1751(2) 0.1406(3) 0.0312(12) Uani 1 1 d . . .
N15 N -0.4005(3) 1.1867(2) 0.1414(3) 0.0277(12) Uani 1 1 d . . .
N16 N -0.2966(4) 1.2743(3) 0.2439(3) 0.0359(13) Uani 1 1 d . . .
Zn1 Zn 0.29059(5) 0.32937(4) 0.29149(4) 0.0296(2) Uani 1 1 d D . .
Zn2 Zn 0.24205(4) 0.49049(3) 0.30521(3) 0.01958(18) Uani 1 1 d . C .
Zn3 Zn -0.23360(4) 1.01459(3) 0.19330(3) 0.02061(18) Uani 1 1 d . A .
Zn5 Zn -0.19062(5) 0.85506(4) 0.22579(4) 0.0272(2) Uani 1 1 d . . .
Zn22 Zn -0.27582(5) 1.17843(4) 0.20071(4) 0.0291(2) Uani 1 1 d . A .
Zn23 Zn 0.19543(5) 0.65170(4) 0.28523(4) 0.0295(2) Uani 1 1 d . . .
C45 C -0.2303(4) 1.0904(3) 0.3834(3) 0.0490(19) Uani 1 1 d D . .
O8 O -0.2972(4) 1.0885(3) 0.3177(3) 0.0494(18) Uani 0.70 1 d PD A 1
C46 C -0.1613(9) 1.0329(6) 0.3826(6) 0.074(4) Uani 0.70 1 d PD A 1
H46A H -0.1946 0.9855 0.3696 0.110 Uiso 0.70 1 calc PR A 1
H46B H -0.1248 1.0320 0.4304 0.110 Uiso 0.70 1 calc PR A 1
H46C H -0.1200 1.0443 0.3471 0.110 Uiso 0.70 1 calc PR A 1
C47 C -0.1979(8) 1.1693(3) 0.4027(6) 0.064(3) Uani 0.70 1 d PD A 1
H47A H -0.2517 1.1981 0.4015 0.096 Uiso 0.70 1 calc PR A 1
H47B H -0.1589 1.1872 0.3679 0.096 Uiso 0.70 1 calc PR A 1
H47C H -0.1622 1.1736 0.4511 0.096 Uiso 0.70 1 calc PR A 1
C48 C -0.3044(7) 1.0672(7) 0.4287(6) 0.070(4) Uani 0.70 1 d PD A 1
H48A H -0.3484 1.1046 0.4291 0.105 Uiso 0.70 1 calc PR A 1
H48B H -0.2753 1.0606 0.4781 0.105 Uiso 0.70 1 calc PR A 1
H48C H -0.3370 1.0215 0.4082 0.105 Uiso 0.70 1 calc PR A 1
O8A O -0.1797(6) 1.1051(7) 0.3240(3) 0.037(3) Uiso 0.30 1 d PD A 2
C47A C -0.2513(14) 1.0088(3) 0.3824(12) 0.048(6) Uiso 0.30 1 d PD A 2
H47D H -0.2013 0.9845 0.3643 0.071 Uiso 0.30 1 calc PR A 2
H47E H -0.3097 0.9952 0.3509 0.071 Uiso 0.30 1 calc PR A 2
H47F H -0.2565 0.9942 0.4313 0.071 Uiso 0.30 1 calc PR A 2
C48A C -0.1352(8) 1.1110(12) 0.4260(13) 0.082(9) Uiso 0.30 1 d PD A 2
H48D H -0.0889 1.0843 0.4053 0.123 Uiso 0.30 1 calc PR A 2
H48E H -0.1353 1.0988 0.4763 0.123 Uiso 0.30 1 calc PR A 2
H48F H -0.1202 1.1631 0.4238 0.123 Uiso 0.30 1 calc PR A 2
C46A C -0.3050(11) 1.1333(11) 0.4093(14) 0.077(9) Uiso 0.30 1 d PD A 2
H46D H -0.2877 1.1852 0.4080 0.115 Uiso 0.30 1 calc PR A 2
H46E H -0.3116 1.1213 0.4588 0.115 Uiso 0.30 1 calc PR A 2
H46F H -0.3638 1.1210 0.3779 0.115 Uiso 0.30 1 calc PR A 2
C89 C 0.2354(4) 0.1766(3) 0.4959(3) 0.037(3) Uiso 0.675(10) 1 d PG B 1
C90 C 0.1603(5) 0.1321(4) 0.5100(3) 0.051(3) Uiso 0.675(10) 1 d PGD B 1
H90 H 0.1404 0.1353 0.5559 0.061 Uiso 0.675(10) 1 calc PR B 1
C91 C 0.1142(5) 0.0831(4) 0.4568(4) 0.067(4) Uiso 0.675(10) 1 d PG B 1
H91 H 0.0629 0.0527 0.4664 0.080 Uiso 0.675(10) 1 calc PR B 1
C92 C 0.1433(5) 0.0785(4) 0.3895(4) 0.077(4) Uiso 0.675(10) 1 d PG B 1
H92 H 0.1118 0.0449 0.3532 0.093 Uiso 0.675(10) 1 calc PR B 1
C93 C 0.2184(5) 0.1229(4) 0.3755(3) 0.067(4) Uiso 0.675(10) 1 d PG B 1
H93 H 0.2382 0.1198 0.3296 0.080 Uiso 0.675(10) 1 calc PR B 1
C94 C 0.2645(4) 0.1720(3) 0.4287(3) 0.028(4) Uiso 0.675(10) 1 d PGD B 1
H94 H 0.3158 0.2024 0.4191 0.033 Uiso 0.675(10) 1 calc PR B 1
C88 C 0.2903(7) 0.2276(6) 0.5549(5) 0.054(3) Uiso 0.675(10) 1 d PD B 1
H88A H 0.3404 0.2545 0.5354 0.082 Uiso 0.675(10) 1 calc PR B 1
H88B H 0.3165 0.1994 0.5948 0.082 Uiso 0.675(10) 1 calc PR B 1
H88C H 0.2493 0.2617 0.5723 0.082 Uiso 0.675(10) 1 calc PR B 1
C89A C 0.2158(9) 0.1157(6) 0.4256(5) 0.019(4) Uiso 0.325(10) 1 d PG B 2
C90A C 0.1714(8) 0.0999(5) 0.4844(6) 0.039(5) Uiso 0.325(10) 1 d PG B 2
H90A H 0.1299 0.0579 0.4825 0.046 Uiso 0.325(10) 1 calc PR B 2
C91A C 0.1876(8) 0.1456(6) 0.5460(5) 0.023(5) Uiso 0.325(10) 1 d PG B 2
H91A H 0.1573 0.1349 0.5862 0.028 Uiso 0.325(10) 1 calc PR B 2
C92A C 0.2483(9) 0.2071(6) 0.5489(5) 0.032(5) Uiso 0.325(10) 1 d PG B 2
H92A H 0.2594 0.2384 0.5910 0.038 Uiso 0.325(10) 1 calc PR B 2
C93A C 0.2927(9) 0.2229(6) 0.4901(7) 0.036(5) Uiso 0.325(10) 1 d PG B 2
H93A H 0.3342 0.2649 0.4920 0.044 Uiso 0.325(10) 1 calc PR B 2
C94A C 0.2765(10) 0.1772(7) 0.4284(6) 0.097(18) Uiso 0.325(10) 1 d PG B 2
H94A H 0.3068 0.1879 0.3882 0.116 Uiso 0.325(10) 1 calc PR B 2
C88A C 0.1983(16) 0.0658(12) 0.3574(12) 0.050(6) Uiso 0.325(10) 1 d P B 2
H88D H 0.2335 0.0859 0.3211 0.075 Uiso 0.325(10) 1 calc PR B 2
H88E H 0.1322 0.0619 0.3385 0.075 Uiso 0.325(10) 1 calc PR B 2
H88F H 0.2182 0.0177 0.3689 0.075 Uiso 0.325(10) 1 calc PR B 2
O1 O 0.2889(4) 0.4206(3) 0.2384(3) 0.0209(12) Uani 0.75 1 d P C 1
O2 O 0.2091(4) 0.4019(3) 0.1797(3) 0.0305(13) Uani 0.75 1 d PD C 1
C2 C 0.3168(5) 0.3822(5) 0.0933(5) 0.044(2) Uani 0.75 1 d PD C 1
H2A H 0.3723 0.3956 0.1282 0.066 Uiso 0.75 1 calc PR C 1
H2B H 0.3285 0.3947 0.0451 0.066 Uiso 0.75 1 calc PR C 1
H2C H 0.3010 0.3299 0.0937 0.066 Uiso 0.75 1 calc PR C 1
C3 C 0.1480(5) 0.4051(6) 0.0616(5) 0.053(3) Uani 0.75 1 d PD C 1
H3A H 0.0989 0.4329 0.0767 0.079 Uiso 0.75 1 calc PR C 1
H3B H 0.1297 0.3532 0.0615 0.079 Uiso 0.75 1 calc PR C 1
H3C H 0.1580 0.4178 0.0130 0.079 Uiso 0.75 1 calc PR C 1
C4 C 0.2593(7) 0.5043(3) 0.1162(5) 0.048(3) Uani 0.75 1 d PD C 1
H4A H 0.2065 0.5289 0.1292 0.072 Uiso 0.75 1 calc PR C 1
H4B H 0.2721 0.5190 0.0688 0.072 Uiso 0.75 1 calc PR C 1
H4C H 0.3138 0.5174 0.1522 0.072 Uiso 0.75 1 calc PR C 1
O1A O 0.2369(13) 0.4058(9) 0.2379(9) 0.041(6) Uiso 0.25 1 d PD C 2
O2A O 0.2986(10) 0.4149(12) 0.1811(7) 0.061(6) Uiso 0.25 1 d PD C 2
C2A C 0.1634(15) 0.4769(12) 0.113(2) 0.103(14) Uiso 0.25 1 d PD C 2
H2A1 H 0.1185 0.4613 0.1440 0.154 Uiso 0.25 1 calc PR C 2
H2A2 H 0.1317 0.4794 0.0633 0.154 Uiso 0.25 1 calc PR C 2
H2A3 H 0.1927 0.5247 0.1298 0.154 Uiso 0.25 1 calc PR C 2
C3A C 0.3104(16) 0.4422(14) 0.0665(15) 0.071(10) Uiso 0.25 1 d PD C 2
H3A1 H 0.3522 0.4032 0.0662 0.107 Uiso 0.25 1 calc PR C 2
H3A2 H 0.3457 0.4873 0.0857 0.107 Uiso 0.25 1 calc PR C 2
H3A3 H 0.2806 0.4485 0.0173 0.107 Uiso 0.25 1 calc PR C 2
C4A C 0.1957(19) 0.3452(6) 0.0984(17) 0.079(11) Uiso 0.25 1 d PD C 2
H4A1 H 0.2457 0.3125 0.1000 0.119 Uiso 0.25 1 calc PR C 2
H4A2 H 0.1585 0.3406 0.0506 0.119 Uiso 0.25 1 calc PR C 2
H4A3 H 0.1565 0.3324 0.1348 0.119 Uiso 0.25 1 calc PR C 2
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'
O O 0.0106 0.0060 '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'
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
O2 C1 O2A 54.0(7) . . ?
O2 C1 C2 113.0(5) . . ?
O2A C1 C2 73.9(8) . . ?
O2 C1 C2A 85.7(13) . . ?
O2A C1 C2A 118.7(16) . . ?
C2 C1 C2A 161.2(13) . . ?
O2 C1 C3A 152.0(13) . . ?
O2A C1 C3A 98.1(14) . . ?
C2 C1 C3A 48.3(11) . . ?
C2A C1 C3A 113.7(7) . . ?
O2 C1 C4A 75.3(12) . . ?
O2A C1 C4A 100.2(16) . . ?
C2 C1 C4A 76.0(11) . . ?
C2A C1 C4A 112.6(7) . . ?
C3A C1 C4A 112.1(7) . . ?
O2 C1 C3 101.4(5) . . ?
O2A C1 C3 153.1(9) . . ?
C2 C1 C3 112.7(6) . . ?
C2A C1 C3 63.1(13) . . ?
C3A C1 C3 105.3(13) . . ?
C4A C1 C3 58.9(13) . . ?
O2 C1 C4 109.9(5) . . ?
O2A C1 C4 92.4(9) . . ?
C2 C1 C4 111.4(6) . . ?
C2A C1 C4 57.0(11) . . ?
C3A C1 C4 69.3(11) . . ?
C4A C1 C4 166.8(13) . . ?
C3 C1 C4 108.0(7) . . ?
O4 C5 C8 102.1(5) . . ?
O4 C5 C6 109.5(5) . . ?
C8 C5 C6 112.2(6) . . ?
O4 C5 C7 109.8(5) . . ?
C8 C5 C7 112.5(6) . . ?
C6 C5 C7 110.5(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 110.3(6) . . ?
N1 C9 H9 124.8 . . ?
C10 C9 H9 124.8 . . ?
C9 C10 C11 107.1(6) . . ?
C9 C10 H10 126.5 . . ?
C11 C10 H10 126.5 . . ?
C12 C11 C10 106.0(6) . . ?
C12 C11 H11 127.0 . . ?
C10 C11 H11 127.0 . . ?
N1 C12 C11 110.1(6) . . ?
N1 C12 C13 116.9(5) . . ?
C11 C12 C13 133.0(7) . . ?
N2 C13 C12 118.5(6) . . ?
N2 C13 C14 114.3(6) . . ?
C12 C13 C14 127.2(6) . . ?
C13 C14 C15 101.9(5) . . ?
C13 C14 H14A 111.4 . . ?
C15 C14 H14A 111.4 . . ?
C13 C14 H14B 111.4 . . ?
C15 C14 H14B 111.4 . . ?
H14A C14 H14B 109.3 . . ?
C16 C15 C14 104.5(5) . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
N2 C16 C15 105.4(5) . . ?
N2 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
N2 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C18 C17 N3 105.2(7) . . ?
C18 C17 H17A 110.7 . . ?
N3 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
N3 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C17 C18 C19 106.7(6) . . ?
C17 C18 H18A 110.4 . . ?
C19 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C20 C19 C18 102.7(7) . . ?
C20 C19 H19A 111.2 . . ?
C18 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
C18 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
N3 C20 C21 124.7(5) . . ?
N3 C20 C19 112.3(6) . . ?
C21 C20 C19 122.9(6) . . ?
N4 C21 C22 109.4(5) . . ?
N4 C21 C20 122.8(5) . . ?
C22 C21 C20 127.7(5) . . ?
C23 C22 C21 107.1(5) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
C24 C23 C22 106.7(5) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
N4 C24 C23 111.6(5) . . ?
N4 C24 H24 124.2 . . ?
C23 C24 H24 124.2 . . ?
C26 C25 N5 112.8(8) . . ?
C26 C25 H25 123.6 . . ?
N5 C25 H25 123.6 . . ?
C25 C26 C27 106.3(7) . . ?
C25 C26 H26 126.8 . . ?
C27 C26 H26 126.8 . . ?
C26 C27 C28 107.0(7) . . ?
C26 C27 H27 126.5 . . ?
C28 C27 H27 126.5 . . ?
N5 C28 C29 121.6(5) . . ?
N5 C28 C27 107.0(6) . . ?
C29 C28 C27 131.4(7) . . ?
N6 C29 C28 124.7(6) . . ?
N6 C29 C30 113.1(7) . . ?
C28 C29 C30 122.2(7) . . ?
C31 C30 C29 102.9(7) . . ?
C31 C30 H30A 111.2 . . ?
C29 C30 H30A 111.2 . . ?
C31 C30 H30B 111.2 . . ?
C29 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
C30 C31 C32 105.9(6) . . ?
C30 C31 H31A 110.6 . . ?
C32 C31 H31A 110.6 . . ?
C30 C31 H31B 110.6 . . ?
C32 C31 H31B 110.6 . . ?
H31A C31 H31B 108.7 . . ?
N6 C32 C31 102.6(7) . . ?
N6 C32 H32A 111.2 . . ?
C31 C32 H32A 111.2 . . ?
N6 C32 H32B 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
N7 C33 C34 105.4(6) . . ?
N7 C33 H33A 110.7 . . ?
C34 C33 H33A 110.7 . . ?
N7 C33 H33B 110.7 . . ?
C34 C33 H33B 110.7 . . ?
H33A C33 H33B 108.8 . . ?
C35 C34 C33 104.9(7) . . ?
C35 C34 H34A 110.8 . . ?
C33 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
C36 C35 C34 103.9(6) . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
N7 C36 C37 119.2(7) . . ?
N7 C36 C35 112.5(8) . . ?
C37 C36 C35 128.2(7) . . ?
N8 C37 C38 110.8(9) . . ?
N8 C37 C36 117.2(6) . . ?
C38 C37 C36 132.1(9) . . ?
C39 C38 C37 105.6(8) . . ?
C39 C38 H38 127.2 . . ?
C37 C38 H38 127.2 . . ?
C38 C39 C40 107.4(8) . . ?
C38 C39 H39 126.3 . . ?
C40 C39 H39 126.3 . . ?
N8 C40 C39 110.1(10) . . ?
N8 C40 H40 125.0 . . ?
C39 C40 H40 125.0 . . ?
O6 C41 C42 110.3(5) . . ?
O6 C41 C43 101.4(5) . . ?
C42 C41 C43 112.0(5) . . ?
O6 C41 C44 109.7(4) . . ?
C42 C41 C44 112.8(5) . . ?
C43 C41 C44 110.1(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N9 C49 C50 109.2(7) . . ?
N9 C49 H49 125.4 . . ?
C50 C49 H49 125.4 . . ?
C51 C50 C49 108.1(7) . . ?
C51 C50 H50 126.0 . . ?
C49 C50 H50 126.0 . . ?
C50 C51 C52 104.7(7) . . ?
C50 C51 H51 127.6 . . ?
C52 C51 H51 127.6 . . ?
N9 C52 C51 112.0(6) . . ?
N9 C52 C53 117.0(5) . . ?
C51 C52 C53 131.0(7) . . ?
N10 C53 C52 119.4(6) . . ?
N10 C53 C54 112.5(6) . . ?
C52 C53 C54 128.1(6) . . ?
C55 C54 C53 104.3(6) . . ?
C55 C54 H54A 110.9 . . ?
C53 C54 H54A 110.9 . . ?
C55 C54 H54B 110.9 . . ?
C53 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C54 C55 C56 105.9(6) . . ?
C54 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
C54 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
N10 C56 C55 105.6(6) . . ?
N10 C56 H56A 110.6 . . ?
C55 C56 H56A 110.6 . . ?
N10 C56 H56B 110.6 . . ?
C55 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
C58 C57 N11 104.6(6) . . ?
C58 C57 H57A 110.8 . . ?
N11 C57 H57A 110.8 . . ?
C58 C57 H57B 110.8 . . ?
N11 C57 H57B 110.8 . . ?
H57A C57 H57B 108.9 . . ?
C57 C58 C59 104.1(6) . . ?
C57 C58 H58A 110.9 . . ?
C59 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
C59 C58 H58B 110.9 . . ?
H58A C58 H58B 109.0 . . ?
C58 C59 C60 102.6(6) . . ?
C58 C59 H59A 111.3 . . ?
C60 C59 H59A 111.3 . . ?
C58 C59 H59B 111.3 . . ?
C60 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
N11 C60 C61 123.2(5) . . ?
N11 C60 C59 111.6(6) . . ?
C61 C60 C59 125.2(6) . . ?
C62 C61 N12 111.1(6) . . ?
C62 C61 C60 127.3(6) . . ?
N12 C61 C60 121.6(5) . . ?
C63 C62 C61 105.5(7) . . ?
C63 C62 H62 127.3 . . ?
C61 C62 H62 127.3 . . ?
C62 C63 C64 109.1(6) . . ?
C62 C63 H63 125.5 . . ?
C64 C63 H63 125.5 . . ?
N12 C64 C63 109.4(7) . . ?
N12 C64 H64 125.3 . . ?
C63 C64 H64 125.3 . . ?
N13 C65 C66 111.9(5) . . ?
N13 C65 H65 124.1 . . ?
C66 C65 H65 124.1 . . ?
C65 C66 C67 106.5(5) . . ?
C65 C66 H66 126.7 . . ?
C67 C66 H66 126.7 . . ?
C66 C67 C68 105.9(5) . . ?
C66 C67 H67 127.0 . . ?
C68 C67 H67 127.0 . . ?
N13 C68 C67 109.9(5) . . ?
N13 C68 C69 123.4(5) . . ?
C67 C68 C69 126.7(5) . . ?
N14 C69 C68 124.7(5) . . ?
N14 C69 C70 114.2(5) . . ?
C68 C69 C70 121.2(6) . . ?
C71 C70 C69 103.5(6) . . ?
C71 C70 H70A 111.1 . . ?
C69 C70 H70A 111.1 . . ?
C71 C70 H70B 111.1 . . ?
C69 C70 H70B 111.1 . . ?
H70A C70 H70B 109.0 . . ?
C70 C71 C72 105.8(5) . . ?
C70 C71 H71A 110.6 . . ?
C72 C71 H71A 110.6 . . ?
C70 C71 H71B 110.6 . . ?
C72 C71 H71B 110.6 . . ?
H71A C71 H71B 108.7 . . ?
N14 C72 C71 106.2(6) . . ?
N14 C72 H72A 110.5 . . ?
C71 C72 H72A 110.5 . . ?
N14 C72 H72B 110.5 . . ?
C71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
N15 C73 C74 105.2(5) . . ?
N15 C73 H73A 110.7 . . ?
C74 C73 H73A 110.7 . . ?
N15 C73 H73B 110.7 . . ?
C74 C73 H73B 110.7 . . ?
H73A C73 H73B 108.8 . . ?
C73 C74 C75 105.0(5) . . ?
C73 C74 H74A 110.7 . . ?
C75 C74 H74A 110.7 . . ?
C73 C74 H74B 110.7 . . ?
C75 C74 H74B 110.7 . . ?
H74A C74 H74B 108.8 . . ?
C76 C75 C74 101.8(5) . . ?
C76 C75 H75A 111.4 . . ?
C74 C75 H75A 111.4 . . ?
C76 C75 H75B 111.4 . . ?
C74 C75 H75B 111.4 . . ?
H75A C75 H75B 109.3 . . ?
N15 C76 C77 119.1(6) . . ?
N15 C76 C75 113.8(5) . . ?
C77 C76 C75 127.0(6) . . ?
N16 C77 C78 110.3(6) . . ?
N16 C77 C76 116.7(5) . . ?
C78 C77 C76 132.9(6) . . ?
C77 C78 C79 106.4(6) . . ?
C77 C78 H78 126.8 . . ?
C79 C78 H78 126.8 . . ?
C80 C79 C78 106.3(6) . . ?
C80 C79 H79 126.8 . . ?
C78 C79 H79 126.8 . . ?
N16 C80 C79 110.9(6) . . ?
N16 C80 H80 124.6 . . ?
C79 C80 H80 124.6 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C87 119.9(7) . . ?
C83 C82 C81 118.8(8) . . ?
C87 C82 C81 121.4(7) . . ?
C84 C83 C82 121.3(8) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C83 C84 C85 121.7(9) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C86 116.5(8) . . ?
C84 C85 H85 121.8 . . ?
C86 C85 H85 121.8 . . ?
C87 C86 C85 121.9(9) . . ?
C87 C86 H86 119.1 . . ?
C85 C86 H86 119.1 . . ?
C82 C87 C86 118.7(8) . . ?
C82 C87 H87 120.6 . . ?
C86 C87 H87 120.6 . . ?
O4 O3 Zn23 98.4(3) . . ?
O4 O3 Zn2 109.1(3) . . ?
Zn23 O3 Zn2 105.70(18) . . ?
C5 O4 O3 108.9(4) . . ?
O6 O5 Zn5 96.6(2) . . ?
O6 O5 Zn3 107.3(3) . . ?
Zn5 O5 Zn3 104.83(18) . . ?
C41 O6 O5 107.7(4) . . ?
O8 O7 O8A 70.3(5) . . ?
O8 O7 Zn22 115.0(4) . . ?
O8A O7 Zn22 122.6(6) . . ?
O8 O7 Zn3 118.6(4) . . ?
O8A O7 Zn3 114.8(6) . . ?
Zn22 O7 Zn3 110.6(2) . . ?
C9 N1 C12 106.5(5) . . ?
C9 N1 Zn1 143.6(5) . . ?
C12 N1 Zn1 109.8(4) . . ?
C13 N2 C16 110.4(5) . . ?
C13 N2 Zn1 110.7(4) . . ?
C16 N2 Zn1 138.8(4) . . ?
C20 N3 C17 111.3(6) . . ?
C20 N3 Zn1 128.0(4) . . ?
C17 N3 Zn1 119.9(5) . . ?
C24 N4 C21 105.3(5) . . ?
C24 N4 Zn2 125.9(4) . . ?
C21 N4 Zn2 122.5(4) . . ?
C25 N5 C28 106.7(6) . . ?
C25 N5 Zn2 122.8(4) . . ?
C28 N5 Zn2 121.9(4) . . ?
C29 N6 C32 111.2(6) . . ?
C29 N6 Zn23 125.4(4) . . ?
C32 N6 Zn23 123.4(6) . . ?
C36 N7 C33 111.4(6) . . ?
C36 N7 Zn23 110.1(5) . . ?
C33 N7 Zn23 138.4(4) . . ?
C40 N8 C37 106.1(7) . . ?
C40 N8 Zn23 144.1(7) . . ?
C37 N8 Zn23 109.8(5) . . ?
C49 N9 C52 105.9(6) . . ?
C49 N9 Zn5 143.7(5) . . ?
C52 N9 Zn5 110.2(4) . . ?
C53 N10 C56 111.3(5) . . ?
C53 N10 Zn5 110.0(5) . . ?
C56 N10 Zn5 138.6(4) . . ?
C60 N11 C57 110.8(5) . . ?
C60 N11 Zn5 129.2(4) . . ?
C57 N11 Zn5 120.0(4) . . ?
C64 N12 C61 104.8(6) . . ?
C64 N12 Zn3 125.1(4) . . ?
C61 N12 Zn3 119.6(4) . . ?
C65 N13 C68 105.7(5) . . ?
C65 N13 Zn3 124.8(4) . . ?
C68 N13 Zn3 123.9(4) . . ?
C69 N14 C72 110.2(6) . . ?
C69 N14 Zn22 127.3(4) . . ?
C72 N14 Zn22 121.5(4) . . ?
C76 N15 C73 111.0(5) . . ?
C76 N15 Zn22 110.0(4) . . ?
C73 N15 Zn22 139.0(4) . . ?
C80 N16 C77 106.1(5) . . ?
C80 N16 Zn22 144.1(5) . . ?
C77 N16 Zn22 109.7(4) . . ?
O1A Zn1 N3 87.7(5) . . ?
O1A Zn1 N1 122.5(6) . . ?
N3 Zn1 N1 113.1(2) . . ?
O1A Zn1 O1 23.2(5) . . ?
N3 Zn1 O1 106.8(2) . . ?
N1 Zn1 O1 122.7(2) . . ?
O1A Zn1 N2 135.3(6) . . ?
N3 Zn1 N2 116.2(2) . . ?
N1 Zn1 N2 84.1(2) . . ?
O1 Zn1 N2 113.2(2) . . ?
O1A Zn1 Zn2 36.9(6) . . ?
N3 Zn1 Zn2 75.22(14) . . ?
N1 Zn1 Zn2 159.20(16) . . ?
O1 Zn1 Zn2 38.28(14) . . ?
N2 Zn1 Zn2 110.00(14) . . ?
O1A Zn2 O3 116.9(4) . . ?
O1A Zn2 O1 23.0(5) . . ?
O3 Zn2 O1 101.5(2) . . ?
O1A Zn2 N4 109.3(3) . . ?
O3 Zn2 N4 118.43(17) . . ?
O1 Zn2 N4 106.20(18) . . ?
O1A Zn2 N5 96.9(5) . . ?
O3 Zn2 N5 103.96(17) . . ?
O1 Zn2 N5 118.6(2) . . ?
N4 Zn2 N5 108.7(2) . . ?
O1A Zn2 Zn1 35.9(3) . . ?
O3 Zn2 Zn1 135.88(11) . . ?
O1 Zn2 Zn1 38.44(15) . . ?
N4 Zn2 Zn1 73.51(12) . . ?
N5 Zn2 Zn1 111.90(13) . . ?
O1A Zn2 Zn23 133.2(3) . . ?
O3 Zn2 Zn23 37.03(11) . . ?
O1 Zn2 Zn23 130.17(15) . . ?
N4 Zn2 Zn23 117.53(12) . . ?
N5 Zn2 Zn23 69.48(13) . . ?
Zn1 Zn2 Zn23 168.32(3) . . ?
O7 Zn3 O5 108.70(19) . . ?
O7 Zn3 N13 106.60(18) . . ?
O5 Zn3 N13 119.90(17) . . ?
O7 Zn3 N12 110.1(2) . . ?
O5 Zn3 N12 104.90(18) . . ?
N13 Zn3 N12 106.5(2) . . ?
O7 Zn3 Zn5 132.22(13) . . ?
O5 Zn3 Zn5 37.52(11) . . ?
N13 Zn3 Zn5 119.60(12) . . ?
N12 Zn3 Zn5 69.29(14) . . ?
O7 Zn3 Zn22 34.11(13) . . ?
O5 Zn3 Zn22 133.97(12) . . ?
N13 Zn3 Zn22 73.35(12) . . ?
N12 Zn3 Zn22 113.08(14) . . ?
Zn5 Zn3 Zn22 166.29(3) . . ?
O5 Zn5 N11 101.09(18) . . ?
O5 Zn5 N9 120.79(19) . . ?
N11 Zn5 N9 113.5(2) . . ?
O5 Zn5 N10 121.14(19) . . ?
N11 Zn5 N10 117.8(2) . . ?
N9 Zn5 N10 83.2(2) . . ?
O5 Zn5 Zn3 37.66(11) . . ?
N11 Zn5 Zn3 76.44(13) . . ?
N9 Zn5 Zn3 158.25(15) . . ?
N10 Zn5 Zn3 109.97(14) . . ?
O7 Zn22 N16 123.3(2) . . ?
O7 Zn22 N14 97.0(2) . . ?
N16 Zn22 N14 117.1(2) . . ?
O7 Zn22 N15 123.8(2) . . ?
N16 Zn22 N15 84.4(2) . . ?
N14 Zn22 N15 112.9(2) . . ?
O7 Zn22 Zn3 35.31(13) . . ?
N16 Zn22 Zn3 158.61(16) . . ?
N14 Zn22 Zn3 75.38(13) . . ?
N15 Zn22 Zn3 107.46(13) . . ?
O3 Zn23 N8 118.8(2) . . ?
O3 Zn23 N6 101.60(17) . . ?
N8 Zn23 N6 116.5(3) . . ?
O3 Zn23 N7 123.05(19) . . ?
N8 Zn23 N7 83.6(3) . . ?
N6 Zn23 N7 114.0(2) . . ?
O3 Zn23 Zn2 37.26(11) . . ?
N8 Zn23 Zn2 155.87(16) . . ?
N6 Zn23 Zn2 75.91(14) . . ?
N7 Zn23 Zn2 111.19(16) . . ?
O8A C45 O8 72.2(4) . . ?
O8A C45 C46 73.5(7) . . ?
O8 C45 C46 113.4(6) . . ?
O8A C45 C46A 127.9(12) . . ?
O8 C45 C46A 79.3(10) . . ?
C46 C45 C46A 158.5(11) . . ?
O8A C45 C47 80.6(7) . . ?
O8 C45 C47 107.2(6) . . ?
C46 C45 C47 120.9(8) . . ?
C46A C45 C47 67.3(9) . . ?
O8A C45 C47A 107.2(10) . . ?
O8 C45 C47A 86.3(9) . . ?
C46 C45 C47A 53.2(9) . . ?
C46A C45 C47A 113.6(7) . . ?
C47 C45 C47A 166.1(10) . . ?
O8A C45 C48A 81.1(11) . . ?
O8 C45 C48A 152.1(11) . . ?
C46 C45 C48A 64.7(9) . . ?
C46A C45 C48A 112.4(7) . . ?
C47 C45 C48A 59.3(9) . . ?
C47A C45 C48A 109.7(6) . . ?
O8A C45 C48 164.0(7) . . ?
O8 C45 C48 92.5(6) . . ?
C46 C45 C48 110.0(8) . . ?
C46A C45 C48 50.3(10) . . ?
C47 C45 C48 109.0(5) . . ?
C47A C45 C48 66.3(9) . . ?
C48A C45 C48 114.7(12) . . ?
C45 O8 O7 108.4(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 O8A O7 108.9(6) . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C45 C48A H48D 109.5 . . ?
C45 C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C45 C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C45 C46A H46D 109.5 . . ?
C45 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C90 C89 C94 120.0 . . ?
C90 C89 C88 120.8(4) . . ?
C94 C89 C88 119.1(4) . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 H91 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C89 C94 H94 120.0 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90A C89A C94A 120.0 . . ?
C90A C89A C88A 120.5(12) . . ?
C94A C89A C88A 119.5(11) . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C92A C91A C90A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C91A C92A C93A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C93A C92A H92A 120.0 . . ?
C94A C93A C92A 120.0 . . ?
C94A C93A H93A 120.0 . . ?
C92A C93A H93A 120.0 . . ?
C93A C94A C89A 120.0 . . ?
C93A C94A H94A 120.0 . . ?
C89A C94A H94A 120.0 . . ?
C89A C88A H88D 109.5 . . ?
C89A C88A H88E 109.5 . . ?
H88D C88A H88E 109.5 . . ?
C89A C88A H88F 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
O2 O1 Zn2 104.9(4) . . ?
O2 O1 Zn1 100.9(3) . . ?
Zn2 O1 Zn1 103.3(2) . . ?
C1 O2 O1 108.0(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2A O1A Zn1 102.0(9) . . ?
O2A O1A Zn2 114.2(14) . . ?
Zn1 O1A Zn2 107.1(8) . . ?
C1 O2A O1A 105.8(11) . . ?
C1 C2A H2A1 109.5 . . ?
C1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1 C3A H3A1 109.5 . . ?
C1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C1 C4A H4A1 109.5 . . ?
C1 C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C1 C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 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
C1 O2 1.420(6) . ?
C1 O2A 1.468(10) . ?
C1 C2 1.5195(10) . ?
C1 C2A 1.5196(10) . ?
C1 C3A 1.5197(11) . ?
C1 C4A 1.5201(10) . ?
C1 C3 1.5201(10) . ?
C1 C4 1.5202(10) . ?
C5 O4 1.438(7) . ?
C5 C8 1.512(10) . ?
C5 C6 1.530(9) . ?
C5 C7 1.542(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.367(8) . ?
C9 C10 1.383(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.403(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(9) . ?
C11 H11 0.9500 . ?
C12 N1 1.371(8) . ?
C12 C13 1.436(9) . ?
C13 N2 1.304(8) . ?
C13 C14 1.491(9) . ?
C14 C15 1.543(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.529(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N2 1.466(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.476(13) . ?
C17 N3 1.479(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.502(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N3 1.297(8) . ?
C20 C21 1.428(8) . ?
C21 N4 1.393(7) . ?
C21 C22 1.399(8) . ?
C22 C23 1.387(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9500 . ?
C24 N4 1.365(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.323(11) . ?
C25 N5 1.354(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.428(10) . ?
C27 H27 0.9500 . ?
C28 N5 1.357(8) . ?
C28 C29 1.419(10) . ?
C29 N6 1.310(9) . ?
C29 C30 1.494(10) . ?
C30 C31 1.486(14) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.558(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N6 1.472(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N7 1.462(9) . ?
C33 C34 1.543(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.509(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.501(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 N7 1.312(8) . ?
C36 C37 1.414(12) . ?
C37 N8 1.375(10) . ?
C37 C38 1.396(11) . ?
C38 C39 1.382(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(14) . ?
C39 H39 0.9500 . ?
C40 N8 1.349(11) . ?
C40 H40 0.9500 . ?
C41 O6 1.448(7) . ?
C41 C42 1.515(9) . ?
C41 C43 1.525(9) . ?
C41 C44 1.526(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C49 N9 1.349(9) . ?
C49 C50 1.420(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.396(9) . ?
C51 H51 0.9500 . ?
C52 N9 1.368(9) . ?
C52 C53 1.419(10) . ?
C53 N10 1.295(8) . ?
C53 C54 1.506(9) . ?
C54 C55 1.486(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.524(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 N10 1.465(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.487(11) . ?
C57 N11 1.492(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.511(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.520(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 N11 1.272(8) . ?
C60 C61 1.435(9) . ?
C61 C62 1.390(9) . ?
C61 N12 1.399(8) . ?
C62 C63 1.367(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(10) . ?
C63 H63 0.9500 . ?
C64 N12 1.371(8) . ?
C64 H64 0.9500 . ?
C65 N13 1.358(7) . ?
C65 C66 1.373(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.403(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.406(8) . ?
C67 H67 0.9500 . ?
C68 N13 1.379(7) . ?
C68 C69 1.432(8) . ?
C69 N14 1.283(8) . ?
C69 C70 1.514(9) . ?
C70 C71 1.510(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.525(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 N14 1.490(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 N15 1.458(7) . ?
C73 C74 1.514(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.541(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.485(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 N15 1.303(7) . ?
C76 C77 1.435(8) . ?
C77 N16 1.376(8) . ?
C77 C78 1.398(9) . ?
C78 C79 1.400(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.398(10) . ?
C79 H79 0.9500 . ?
C80 N16 1.359(8) . ?
C80 H80 0.9500 . ?
C81 C82 1.479(11) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.362(10) . ?
C82 C87 1.373(10) . ?
C83 C84 1.348(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.372(13) . ?
C84 H84 0.9500 . ?
C85 C86 1.409(13) . ?
C85 H85 0.9500 . ?
C86 C87 1.374(11) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
O3 O4 1.488(6) . ?
O3 Zn23 1.962(4) . ?
O3 Zn2 1.973(4) . ?
O5 O6 1.499(6) . ?
O5 Zn5 1.973(4) . ?
O5 Zn3 1.979(4) . ?
O7 O8 1.4876(10) . ?
O7 O8A 1.4885(11) . ?
O7 Zn22 1.883(5) . ?
O7 Zn3 1.941(4) . ?
N1 Zn1 1.990(5) . ?
N2 Zn1 2.011(5) . ?
N3 Zn1 1.989(5) . ?
N4 Zn2 1.992(4) . ?
N5 Zn2 1.997(5) . ?
N6 Zn23 2.020(5) . ?
N7 Zn23 2.027(5) . ?
N8 Zn23 1.999(5) . ?
N9 Zn5 1.990(5) . ?
N10 Zn5 2.044(5) . ?
N11 Zn5 1.987(5) . ?
N12 Zn3 2.009(5) . ?
N13 Zn3 1.989(4) . ?
N14 Zn22 2.010(5) . ?
N15 Zn22 2.019(5) . ?
N16 Zn22 1.984(5) . ?
Zn1 O1A 1.921(9) . ?
Zn1 O1 1.998(5) . ?
Zn1 Zn2 3.1274(9) . ?
Zn2 O1A 1.967(19) . ?
Zn2 O1 1.990(5) . ?
Zn2 Zn23 3.1367(9) . ?
Zn3 Zn5 3.1317(9) . ?
Zn3 Zn22 3.1431(9) . ?
C45 O8A 1.448(9) . ?
C45 O8 1.459(7) . ?
C45 C46 1.5190(11) . ?
C45 C46A 1.5195(11) . ?
C45 C47 1.5201(11) . ?
C45 C47A 1.5202(11) . ?
C45 C48A 1.5205(11) . ?
C45 C48 1.5208(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C89 C90 1.3900 . ?
C89 C94 1.3900 . ?
C89 C88 1.524(7) . ?
C90 C91 1.3900 . ?
C90 H90 0.9500 . ?
C91 C92 1.3900 . ?
C91 H91 0.9500 . ?
C92 C93 1.3900 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 H94 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89A C90A 1.3900 . ?
C89A C94A 1.3900 . ?
C89A C88A 1.53(2) . ?
C90A C91A 1.3900 . ?
C90A H90A 0.9500 . ?
C91A C92A 1.3900 . ?
C91A H91A 0.9500 . ?
C92A C93A 1.3900 . ?
C92A H92A 0.9500 . ?
C93A C94A 1.3900 . ?
C93A H93A 0.9500 . ?
C94A H94A 0.9500 . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
O1 O2 1.500(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O1A O2A 1.5000(11) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
