#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:58:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179272 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319288.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_4319288
loop_
_publ_author_name
'Maarten B. Dinger'
'Michael J. Scott'
_publ_contact_author_address
;
P.O. Box 117200
University of Florida
Gainesville FL, 32611
;
_publ_contact_author_name        'Maarten B. Dinger and Michael J. Scott'
_publ_section_title
;
 Synthesis, Characterization, and Reactivity of Multinuclear Zinc(II)
 Alkyl Derivatives of Linked Phenoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1029
_journal_page_last               1036
_journal_paper_doi               10.1021/ic000682r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C99.33 H155.33 O7.33 Zn5'
_chemical_formula_weight         1793.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.1665(11)
_cell_length_b                   25.9408(11)
_cell_length_c                   32.7380(15)
_cell_measurement_temperature    173(2)
_cell_volume                     20523.4(16)
_computing_cell_refinement       'Bruker AXS SMART'
_computing_data_collection       'Bruker AXS SMART'
_computing_data_reduction        'Bruker AXS SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            126412
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.792161
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            rod
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             7680
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         23548
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.679
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                15868
_reflns_number_total             23548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000682r_4.cif
_cod_data_source_block           4.1.33Et2O
_cod_database_code               4319288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
Zn1 Zn 0.304076(12) 0.165949(11) 0.048465(9) 0.01973(7) Uani 1 1 d . . .
O1 O 0.28911(7) 0.09744(7) 0.07195(5) 0.0207(4) Uani 1 1 d . . .
C1 C 0.25703(10) 0.16866(9) 0.13334(8) 0.0208(5) Uani 1 1 d . . .
H1A H 0.2493 0.1667 0.1040 0.025 Uiso 1 1 calc R . .
Zn2 Zn 0.150253(12) 0.149282(12) 0.032895(9) 0.02430(8) Uani 1 1 d . . .
O2 O 0.16381(7) 0.13274(7) 0.09047(5) 0.0230(4) Uani 1 1 d . . .
C2 C 0.29696(10) 0.12390(10) 0.14170(8) 0.0215(5) Uani 1 1 d . . .
Zn3 Zn 0.393385(13) 0.149014(13) 0.124850(10) 0.02936(8) Uani 1 1 d . C .
O3 O 0.35255(7) 0.19776(7) 0.09148(5) 0.0209(4) Uani 1 1 d . . .
C3 C 0.30984(10) 0.08883(10) 0.10972(8) 0.0205(5) Uani 1 1 d . . .
Zn4 Zn 0.319883(14) 0.234922(13) -0.036132(11) 0.03090(9) Uani 1 1 d . . .
C4 C 0.34249(10) 0.04425(10) 0.11812(8) 0.0231(5) Uani 1 1 d . . .
O4 O 0.34767(7) 0.17843(6) -0.00236(5) 0.0213(4) Uani 1 1 d . . .
Zn5 Zn 0.203430(12) 0.063412(12) 0.080448(9) 0.02484(8) Uani 1 1 d . . .
C5 C 0.36324(11) 0.00894(10) 0.08350(9) 0.0277(6) Uani 1 1 d . . .
O5 O 0.18103(7) 0.07547(7) 0.02301(5) 0.0232(4) Uani 1 1 d . . .
O6 O 0.23220(7) 0.19441(7) 0.03198(5) 0.0216(4) Uani 1 1 d . . .
C6 C 0.40213(12) 0.04050(12) 0.05606(10) 0.0370(7) Uani 1 1 d . . .
H6A H 0.4327 0.0530 0.0720 0.056 Uiso 1 1 calc R . .
H6B H 0.3823 0.0691 0.0447 0.056 Uiso 1 1 calc R . .
H6C H 0.4158 0.0191 0.0344 0.056 Uiso 1 1 calc R . .
C7 C 0.31620(13) -0.01298(12) 0.05718(10) 0.0378(7) Uani 1 1 d . . .
H7A H 0.2920 -0.0333 0.0740 0.057 Uiso 1 1 calc R . .
H7B H 0.3315 -0.0342 0.0360 0.057 Uiso 1 1 calc R . .
H7C H 0.2957 0.0149 0.0451 0.057 Uiso 1 1 calc R . .
C8 C 0.39582(14) -0.03694(12) 0.10026(10) 0.0424(8) Uani 1 1 d . . .
H8A H 0.4269 -0.0247 0.1157 0.064 Uiso 1 1 calc R . .
H8B H 0.4088 -0.0578 0.0780 0.064 Uiso 1 1 calc R . .
H8C H 0.3723 -0.0572 0.1176 0.064 Uiso 1 1 calc R . .
C9 C 0.35684(11) 0.03529(11) 0.15873(9) 0.0280(6) Uani 1 1 d . . .
H9A H 0.3756 0.0049 0.1648 0.034 Uiso 1 1 calc R . .
C10 C 0.34492(12) 0.06886(11) 0.19094(9) 0.0299(6) Uani 1 1 d . . .
C11 C 0.36009(15) 0.05454(13) 0.23512(9) 0.0422(8) Uani 1 1 d . . .
C12 C 0.4186(2) 0.0324(3) 0.23737(15) 0.128(3) Uani 1 1 d . . .
H12A H 0.4287 0.0272 0.2654 0.193 Uiso 1 1 calc R . .
H12B H 0.4441 0.0561 0.2250 0.193 Uiso 1 1 calc R . .
H12C H 0.4199 0.0001 0.2231 0.193 Uiso 1 1 calc R . .
C13 C 0.3592(3) 0.10020(19) 0.26330(13) 0.103(2) Uani 1 1 d . . .
H13A H 0.3218 0.1123 0.2662 0.154 Uiso 1 1 calc R . .
H13B H 0.3817 0.1272 0.2521 0.154 Uiso 1 1 calc R . .
H13C H 0.3733 0.0903 0.2895 0.154 Uiso 1 1 calc R . .
C14 C 0.3200(3) 0.0144(3) 0.24956(14) 0.128(3) Uani 1 1 d . . .
H14A H 0.2829 0.0275 0.2473 0.192 Uiso 1 1 calc R . .
H14B H 0.3277 0.0060 0.2776 0.192 Uiso 1 1 calc R . .
H14C H 0.3236 -0.0160 0.2331 0.192 Uiso 1 1 calc R . .
C15 C 0.31695(11) 0.11391(11) 0.18142(8) 0.0275(6) Uani 1 1 d . . .
H15A H 0.3112 0.1383 0.2018 0.033 Uiso 1 1 calc R . .
C16 C 0.20103(10) 0.16059(10) 0.15394(8) 0.0228(5) Uani 1 1 d . . .
C17 C 0.15485(11) 0.14734(10) 0.13006(8) 0.0230(5) Uani 1 1 d . . .
C18 C 0.10150(11) 0.14681(11) 0.14814(9) 0.0283(6) Uani 1 1 d . . .
C19 C 0.04789(12) 0.14052(13) 0.12357(10) 0.0386(7) Uani 1 1 d . . .
C20 C 0.04810(13) 0.09158(15) 0.09788(11) 0.0502(9) Uani 1 1 d . . .
H20C H 0.0572 0.0626 0.1149 0.075 Uiso 1 1 calc R . .
H20D H 0.0751 0.0947 0.0765 0.075 Uiso 1 1 calc R . .
H20E H 0.0121 0.0865 0.0861 0.075 Uiso 1 1 calc R . .
C21 C -0.00368(13) 0.13675(17) 0.15136(11) 0.0566(10) Uani 1 1 d . . .
H21A H -0.0004 0.1072 0.1688 0.085 Uiso 1 1 calc R . .
H21B H -0.0362 0.1334 0.1348 0.085 Uiso 1 1 calc R . .
H21C H -0.0064 0.1673 0.1678 0.085 Uiso 1 1 calc R . .
C22 C 0.04003(15) 0.18831(15) 0.09660(11) 0.0547(10) Uani 1 1 d . . .
H22A H 0.0710 0.1917 0.0784 0.082 Uiso 1 1 calc R . .
H22B H 0.0375 0.2184 0.1135 0.082 Uiso 1 1 calc R . .
H22C H 0.0066 0.1847 0.0810 0.082 Uiso 1 1 calc R . .
C23 C 0.09886(12) 0.15394(11) 0.19030(9) 0.0339(7) Uani 1 1 d . . .
H23A H 0.0642 0.1533 0.2026 0.041 Uiso 1 1 calc R . .
C24 C 0.14470(12) 0.16198(11) 0.21521(9) 0.0328(7) Uani 1 1 d . . .
C25 C 0.13700(15) 0.16598(14) 0.26140(10) 0.0451(8) Uani 1 1 d . . .
C26 C 0.19222(19) 0.1730(2) 0.28337(11) 0.0921(19) Uani 1 1 d . . .
H26A H 0.2103 0.2034 0.2732 0.138 Uiso 1 1 calc R . .
H26B H 0.2153 0.1435 0.2785 0.138 Uiso 1 1 calc R . .
H26C H 0.1858 0.1766 0.3122 0.138 Uiso 1 1 calc R . .
C27 C 0.10988(17) 0.11649(14) 0.27712(11) 0.0551(10) Uani 1 1 d . . .
H27A H 0.1324 0.0874 0.2699 0.083 Uiso 1 1 calc R . .
H27B H 0.0739 0.1128 0.2650 0.083 Uiso 1 1 calc R . .
H27C H 0.1063 0.1183 0.3063 0.083 Uiso 1 1 calc R . .
C28 C 0.0996(2) 0.21207(16) 0.27180(12) 0.0741(14) Uani 1 1 d . . .
H28A H 0.1161 0.2432 0.2616 0.111 Uiso 1 1 calc R . .
H28B H 0.0955 0.2146 0.3009 0.111 Uiso 1 1 calc R . .
H28C H 0.0640 0.2073 0.2594 0.111 Uiso 1 1 calc R . .
C29 C 0.19532(12) 0.16648(11) 0.19606(8) 0.0288(6) Uani 1 1 d . . .
H29A H 0.2265 0.1737 0.2117 0.035 Uiso 1 1 calc R . .
C30 C 0.28234(10) 0.22225(10) 0.13962(8) 0.0218(5) Uani 1 1 d . . .
C31 C 0.33064(10) 0.23504(10) 0.11771(8) 0.0213(5) Uani 1 1 d . . .
C32 C 0.35516(11) 0.28429(10) 0.12113(8) 0.0246(6) Uani 1 1 d . . .
C33 C 0.40860(11) 0.29989(11) 0.09819(9) 0.0289(6) Uani 1 1 d . . .
C34 C 0.42577(14) 0.35520(12) 0.10800(11) 0.0433(8) Uani 1 1 d . . .
H34A H 0.3963 0.3783 0.1009 0.065 Uiso 1 1 calc R . .
H34B H 0.4583 0.3639 0.0926 0.065 Uiso 1 1 calc R . .
H34C H 0.4335 0.3581 0.1367 0.065 Uiso 1 1 calc R . .
C35 C 0.40031(12) 0.29632(12) 0.05164(9) 0.0341(7) Uani 1 1 d . . .
H35A H 0.3716 0.3197 0.0434 0.051 Uiso 1 1 calc R . .
H35B H 0.3900 0.2618 0.0444 0.051 Uiso 1 1 calc R . .
H35C H 0.4342 0.3052 0.0381 0.051 Uiso 1 1 calc R . .
C36 C 0.45668(12) 0.26463(12) 0.11132(10) 0.0371(7) Uani 1 1 d . . .
H36A H 0.4603 0.2654 0.1405 0.056 Uiso 1 1 calc R . .
H36B H 0.4904 0.2765 0.0990 0.056 Uiso 1 1 calc R . .
H36C H 0.4493 0.2300 0.1026 0.056 Uiso 1 1 calc R . .
C37 C 0.32836(12) 0.31970(11) 0.14644(8) 0.0285(6) Uani 1 1 d . . .
H37A H 0.3439 0.3523 0.1493 0.034 Uiso 1 1 calc R . .
C38 C 0.27991(12) 0.30905(11) 0.16754(8) 0.0288(6) Uani 1 1 d . . .
C39 C 0.25074(14) 0.35088(11) 0.19278(10) 0.0385(7) Uani 1 1 d . . .
C40 C 0.2204(2) 0.38588(18) 0.16356(14) 0.0862(16) Uani 1 1 d . . .
H40E H 0.2460 0.3992 0.1438 0.129 Uiso 1 1 calc R . .
H40F H 0.2041 0.4139 0.1784 0.129 Uiso 1 1 calc R . .
H40G H 0.1919 0.3668 0.1499 0.129 Uiso 1 1 calc R . .
C41 C 0.2923(2) 0.3824(2) 0.21667(18) 0.106(2) Uani 1 1 d . . .
H41A H 0.3159 0.4007 0.1981 0.159 Uiso 1 1 calc R . .
H41B H 0.3143 0.3599 0.2334 0.159 Uiso 1 1 calc R . .
H41C H 0.2731 0.4066 0.2337 0.159 Uiso 1 1 calc R . .
C42 C 0.2107(2) 0.32829(16) 0.22326(15) 0.095(2) Uani 1 1 d . . .
H42A H 0.1797 0.3136 0.2090 0.142 Uiso 1 1 calc R . .
H42B H 0.1979 0.3549 0.2413 0.142 Uiso 1 1 calc R . .
H42C H 0.2289 0.3020 0.2389 0.142 Uiso 1 1 calc R . .
C43 C 0.25751(11) 0.26000(10) 0.16357(8) 0.0267(6) Uani 1 1 d . . .
H43A H 0.2249 0.2522 0.1773 0.032 Uiso 1 1 calc R . .
C44 C 0.25574(10) 0.12253(10) -0.03072(8) 0.0208(5) Uani 1 1 d . . .
H44A H 0.2545 0.1199 -0.0009 0.025 Uiso 1 1 calc R . .
C45 C 0.31542(10) 0.10679(10) -0.04226(8) 0.0221(5) Uani 1 1 d . . .
C46 C 0.35958(10) 0.13590(10) -0.02712(7) 0.0209(5) Uani 1 1 d . . .
C47 C 0.41501(11) 0.12259(10) -0.03547(8) 0.0241(6) Uani 1 1 d . . .
C48 C 0.46445(11) 0.15581(11) -0.02209(9) 0.0276(6) Uani 1 1 d . . .
C49 C 0.46040(13) 0.21006(12) -0.04047(10) 0.0385(7) Uani 1 1 d . . .
H49A H 0.4559 0.2075 -0.0695 0.058 Uiso 1 1 calc R . .
H49B H 0.4936 0.2289 -0.0345 0.058 Uiso 1 1 calc R . .
H49C H 0.4292 0.2277 -0.0289 0.058 Uiso 1 1 calc R . .
C50 C 0.46811(12) 0.15974(12) 0.02470(9) 0.0340(7) Uani 1 1 d . . .
H50A H 0.4344 0.1743 0.0352 0.051 Uiso 1 1 calc R . .
H50B H 0.4987 0.1814 0.0321 0.051 Uiso 1 1 calc R . .
H50C H 0.4734 0.1260 0.0361 0.051 Uiso 1 1 calc R . .
C51 C 0.51970(12) 0.13298(14) -0.03661(11) 0.0438(8) Uani 1 1 d . . .
H51A H 0.5195 0.1301 -0.0658 0.066 Uiso 1 1 calc R . .
H51B H 0.5247 0.0995 -0.0247 0.066 Uiso 1 1 calc R . .
H51C H 0.5495 0.1551 -0.0283 0.066 Uiso 1 1 calc R . .
C52 C 0.42328(11) 0.07659(11) -0.05700(8) 0.0278(6) Uani 1 1 d . . .
H52A H 0.4594 0.0669 -0.0631 0.033 Uiso 1 1 calc R . .
C53 C 0.38048(12) 0.04471(11) -0.06980(9) 0.0300(6) Uani 1 1 d . . .
C54 C 0.39357(13) -0.00734(12) -0.09042(10) 0.0401(7) Uani 1 1 d . . .
C55 C 0.43169(18) 0.00073(16) -0.12743(12) 0.0654(12) Uani 1 1 d . . .
H55A H 0.4390 -0.0319 -0.1402 0.098 Uiso 1 1 calc R . .
H55B H 0.4659 0.0159 -0.1186 0.098 Uiso 1 1 calc R . .
H55C H 0.4140 0.0232 -0.1467 0.098 Uiso 1 1 calc R . .
C56 C 0.4231(2) -0.04179(15) -0.05914(13) 0.0718(13) Uani 1 1 d . . .
H56A H 0.4310 -0.0747 -0.0713 0.108 Uiso 1 1 calc R . .
H56B H 0.3997 -0.0465 -0.0357 0.108 Uiso 1 1 calc R . .
H56C H 0.4571 -0.0257 -0.0508 0.108 Uiso 1 1 calc R . .
C57 C 0.34189(18) -0.03453(17) -0.10562(18) 0.0879(17) Uani 1 1 d . . .
H57A H 0.3522 -0.0657 -0.1194 0.132 Uiso 1 1 calc R . .
H57B H 0.3224 -0.0124 -0.1242 0.132 Uiso 1 1 calc R . .
H57C H 0.3184 -0.0427 -0.0829 0.132 Uiso 1 1 calc R . .
C58 C 0.32671(12) 0.06076(11) -0.06254(9) 0.0285(6) Uani 1 1 d . . .
H58A H 0.2975 0.0403 -0.0714 0.034 Uiso 1 1 calc R . .
C59 C 0.21194(11) 0.08485(10) -0.04564(8) 0.0250(6) Uani 1 1 d . A .
C60 C 0.18040(10) 0.05778(10) -0.01628(8) 0.0248(6) Uani 1 1 d . . .
C61 C 0.14804(11) 0.01518(11) -0.02938(9) 0.0312(6) Uani 1 1 d . . .
C62 C 0.12311(13) -0.02499(11) 0.00018(10) 0.0374(7) Uani 1 1 d . . .
C63 C 0.08424(14) -0.00021(13) 0.03157(11) 0.0464(8) Uani 1 1 d . . .
H63A H 0.0560 0.0189 0.0176 0.070 Uiso 1 1 calc R . .
H63B H 0.1050 0.0226 0.0488 0.070 Uiso 1 1 calc R . .
H63C H 0.0674 -0.0266 0.0479 0.070 Uiso 1 1 calc R . .
C64 C 0.08932(16) -0.06674(14) -0.02207(13) 0.0561(10) Uani 1 1 d . . .
H64A H 0.0586 -0.0510 -0.0359 0.084 Uiso 1 1 calc R . .
H64B H 0.0758 -0.0914 -0.0026 0.084 Uiso 1 1 calc R . .
H64C H 0.1124 -0.0839 -0.0417 0.084 Uiso 1 1 calc R . .
C65 C 0.17131(14) -0.05169(12) 0.02190(11) 0.0456(8) Uani 1 1 d . . .
H65A H 0.1938 -0.0263 0.0353 0.068 Uiso 1 1 calc R . .
H65B H 0.1933 -0.0700 0.0022 0.068 Uiso 1 1 calc R . .
H65C H 0.1571 -0.0755 0.0418 0.068 Uiso 1 1 calc R . .
C66 C 0.14185(14) 0.00829(13) -0.07128(10) 0.0432(8) Uani 1 1 d . . .
H66A H 0.1188 -0.0182 -0.0801 0.052 Uiso 1 1 calc R . .
C67 C 0.16760(15) 0.03803(15) -0.10081(10) 0.0486(9) Uani 1 1 d . A .
C68 C 0.1568(3) 0.0296(2) -0.14667(13) 0.099(2) Uani 1 1 d . . .
C69A C 0.2008(4) 0.0194(10) -0.1703(4) 0.124(8) Uani 0.50 1 d P A 1
H69A H 0.2196 0.0510 -0.1766 0.186 Uiso 0.50 1 calc PR A 1
H69B H 0.1887 0.0034 -0.1952 0.186 Uiso 0.50 1 calc PR A 1
H69C H 0.2254 -0.0033 -0.1561 0.186 Uiso 0.50 1 calc PR A 1
C69B C 0.1049(6) 0.0121(11) -0.1565(7) 0.108(10) Uani 0.50 1 d P A 2
H69D H 0.0787 0.0397 -0.1534 0.161 Uiso 0.50 1 calc PR A 2
H69E H 0.0950 -0.0158 -0.1387 0.161 Uiso 0.50 1 calc PR A 2
H69F H 0.1046 0.0004 -0.1843 0.161 Uiso 0.50 1 calc PR A 2
C70A C 0.1072(10) -0.0046(11) -0.1538(7) 0.122(9) Uani 0.50 1 d P A 1
H70A H 0.0751 0.0107 -0.1415 0.184 Uiso 0.50 1 calc PR A 1
H70B H 0.1137 -0.0378 -0.1419 0.184 Uiso 0.50 1 calc PR A 1
H70C H 0.1012 -0.0084 -0.1827 0.184 Uiso 0.50 1 calc PR A 1
C70B C 0.1985(10) 0.0584(8) -0.1722(4) 0.171(12) Uani 0.50 1 d P A 2
H70D H 0.1908 0.0947 -0.1709 0.257 Uiso 0.50 1 calc PR A 2
H70E H 0.1962 0.0469 -0.2000 0.257 Uiso 0.50 1 calc PR A 2
H70F H 0.2350 0.0520 -0.1618 0.257 Uiso 0.50 1 calc PR A 2
C71A C 0.1288(7) 0.0873(4) -0.1628(3) 0.108(5) Uani 0.50 1 d P A 1
H71A H 0.0932 0.0921 -0.1503 0.163 Uiso 0.50 1 calc PR A 1
H71B H 0.1247 0.0868 -0.1920 0.163 Uiso 0.50 1 calc PR A 1
H71C H 0.1528 0.1151 -0.1552 0.163 Uiso 0.50 1 calc PR A 1
C71B C 0.1910(5) -0.0355(6) -0.1525(4) 0.107(4) Uani 0.50 1 d P A 2
H71D H 0.1699 -0.0610 -0.1380 0.161 Uiso 0.50 1 calc PR A 2
H71E H 0.2278 -0.0341 -0.1417 0.161 Uiso 0.50 1 calc PR A 2
H71F H 0.1925 -0.0445 -0.1810 0.161 Uiso 0.50 1 calc PR A 2
C72 C 0.20424(13) 0.07469(13) -0.08714(9) 0.0375(7) Uani 1 1 d . . .
H72A H 0.2246 0.0934 -0.1062 0.045 Uiso 1 1 calc R A .
C73 C 0.24028(10) 0.17895(10) -0.03990(8) 0.0233(5) Uani 1 1 d . . .
C74 C 0.22736(10) 0.21226(10) -0.00681(8) 0.0219(5) Uani 1 1 d . . .
C75 C 0.20673(10) 0.26276(10) -0.01412(9) 0.0268(6) Uani 1 1 d . . .
C76 C 0.19730(12) 0.30135(11) 0.02093(10) 0.0324(6) Uani 1 1 d . . .
C77 C 0.17516(16) 0.35308(12) 0.00448(12) 0.0498(9) Uani 1 1 d . . .
H77A H 0.1401 0.3476 -0.0086 0.075 Uiso 1 1 calc R . .
H77B H 0.2010 0.3670 -0.0149 0.075 Uiso 1 1 calc R . .
H77C H 0.1706 0.3768 0.0267 0.075 Uiso 1 1 calc R . .
C78 C 0.25267(13) 0.31206(12) 0.04212(10) 0.0405(7) Uani 1 1 d . . .
H78A H 0.2663 0.2808 0.0542 0.061 Uiso 1 1 calc R . .
H78B H 0.2475 0.3376 0.0630 0.061 Uiso 1 1 calc R . .
H78C H 0.2789 0.3245 0.0224 0.061 Uiso 1 1 calc R . .
C79 C 0.15573(13) 0.28133(12) 0.05247(10) 0.0386(7) Uani 1 1 d . . .
H79A H 0.1710 0.2518 0.0662 0.058 Uiso 1 1 calc R . .
H79B H 0.1220 0.2717 0.0389 0.058 Uiso 1 1 calc R . .
H79C H 0.1481 0.3079 0.0721 0.058 Uiso 1 1 calc R . .
C80 C 0.19448(11) 0.27523(12) -0.05449(9) 0.0328(7) Uani 1 1 d . . .
H80A H 0.1778 0.3069 -0.0596 0.039 Uiso 1 1 calc R . .
C81 C 0.20542(12) 0.24361(13) -0.08755(9) 0.0348(7) Uani 1 1 d . . .
C82 C 0.18515(15) 0.25869(16) -0.13083(10) 0.0555(10) Uani 1 1 d . . .
C83 C 0.21506(17) 0.22904(17) -0.16425(10) 0.0589(11) Uani 1 1 d . . .
H83A H 0.2543 0.2330 -0.1609 0.088 Uiso 1 1 calc R . .
H83B H 0.2042 0.2422 -0.1905 0.088 Uiso 1 1 calc R . .
H83C H 0.2056 0.1932 -0.1625 0.088 Uiso 1 1 calc R . .
C84 C 0.1943(3) 0.31605(19) -0.13871(14) 0.113(2) Uani 1 1 d . . .
H84A H 0.2326 0.3243 -0.1346 0.170 Uiso 1 1 calc R . .
H84B H 0.1719 0.3358 -0.1202 0.170 Uiso 1 1 calc R . .
H84C H 0.1840 0.3241 -0.1663 0.170 Uiso 1 1 calc R . .
C85 C 0.12279(19) 0.2451(3) -0.13246(15) 0.126(3) Uani 1 1 d . . .
H85A H 0.1183 0.2085 -0.1303 0.188 Uiso 1 1 calc R . .
H85B H 0.1075 0.2569 -0.1579 0.188 Uiso 1 1 calc R . .
H85C H 0.1040 0.2617 -0.1102 0.188 Uiso 1 1 calc R . .
C86 C 0.23047(11) 0.19661(12) -0.07973(9) 0.0301(6) Uani 1 1 d . . .
H86A H 0.2412 0.1761 -0.1016 0.036 Uiso 1 1 calc R . .
C87 C 0.09658(12) 0.17462(12) -0.00768(10) 0.0366(7) Uani 1 1 d . . .
H87A H 0.0753 0.2022 0.0046 0.044 Uiso 1 1 calc R . .
H87B H 0.1169 0.1892 -0.0305 0.044 Uiso 1 1 calc R . .
C88 C 0.05748(19) 0.13538(18) -0.02380(17) 0.0912(18) Uani 1 1 d . . .
H88A H 0.0355 0.1503 -0.0452 0.137 Uiso 1 1 calc R . .
H88B H 0.0337 0.1238 -0.0022 0.137 Uiso 1 1 calc R . .
H88C H 0.0779 0.1067 -0.0345 0.137 Uiso 1 1 calc R . .
C89 C 0.46448(13) 0.12406(15) 0.14412(13) 0.0550(10) Uani 1 1 d . . .
H89A H 0.4588 0.0892 0.1539 0.066 Uiso 0.67 1 calc PR B 1
H89B H 0.4886 0.1217 0.1205 0.066 Uiso 0.67 1 calc PR B 1
H89C H 0.4592 0.1164 0.1729 0.066 Uiso 0.33 1 calc PR B 2
H89D H 0.4699 0.0911 0.1307 0.066 Uiso 0.33 1 calc PR B 2
C90A C 0.4946(3) 0.1514(2) 0.1755(2) 0.079(2) Uani 0.67 1 d P C 1
H90A H 0.5289 0.1339 0.1808 0.118 Uiso 0.67 1 calc PR C 1
H90B H 0.4729 0.1525 0.2000 0.118 Uiso 0.67 1 calc PR C 1
H90C H 0.5022 0.1858 0.1664 0.118 Uiso 0.67 1 calc PR C 1
C90B C 0.5169(3) 0.1500(4) 0.1417(3) 0.048(3) Uani 0.33 1 d PR C 2
H90D H 0.5453 0.1281 0.1526 0.072 Uiso 0.33 1 calc PR C 2
H90E H 0.5153 0.1814 0.1571 0.072 Uiso 0.33 1 calc PR C 2
H90F H 0.5251 0.1577 0.1136 0.072 Uiso 0.33 1 calc PR C 2
C91 C 0.34114(17) 0.30031(15) -0.06044(13) 0.0574(10) Uani 1 1 d . . .
H91A H 0.3090 0.3227 -0.0602 0.069 Uiso 1 1 calc R . .
H91B H 0.3688 0.3160 -0.0430 0.069 Uiso 1 1 calc R . .
C92 C 0.3627(2) 0.2993(2) -0.10161(15) 0.0897(16) Uani 1 1 d . . .
H92A H 0.3682 0.3340 -0.1111 0.135 Uiso 1 1 calc R . .
H92B H 0.3370 0.2820 -0.1192 0.135 Uiso 1 1 calc R . .
H92C H 0.3975 0.2814 -0.1019 0.135 Uiso 1 1 calc R . .
C93 C 0.19359(14) 0.00895(12) 0.12194(9) 0.0383(7) Uani 1 1 d . . .
H93A H 0.1590 -0.0086 0.1162 0.046 Uiso 1 1 calc R . .
H93B H 0.2231 -0.0160 0.1184 0.046 Uiso 1 1 calc R . .
C94 C 0.19296(17) 0.02504(14) 0.16634(10) 0.0532(9) Uani 1 1 d . . .
H94A H 0.1872 -0.0047 0.1832 0.080 Uiso 1 1 calc R . .
H94B H 0.1636 0.0493 0.1708 0.080 Uiso 1 1 calc R . .
H94C H 0.2277 0.0408 0.1732 0.080 Uiso 1 1 calc R . .
O101 O 0.0000 -0.0358(3) 0.2500 0.142(2) Uani 1 2 d S . .
C101 C 0.0523(3) -0.0403(4) 0.1891(3) 0.172(4) Uani 1 1 d . . .
H10D H 0.0709 -0.0208 0.1683 0.258 Uiso 1 1 calc R . .
H10E H 0.0222 -0.0591 0.1772 0.258 Uiso 1 1 calc R . .
H10F H 0.0779 -0.0640 0.2014 0.258 Uiso 1 1 calc R . .
C102 C 0.0306(5) -0.0047(3) 0.2208(3) 0.196(5) Uani 1 1 d . . .
H10A H 0.0609 0.0130 0.2343 0.235 Uiso 1 1 calc R . .
H10B H 0.0066 0.0209 0.2085 0.235 Uiso 1 1 calc R . .
O301 O 0.4506(5) 0.1580(5) -0.1637(4) 0.098(4) Uiso 0.33 1 d PD D 1
C301 C 0.5296(16) 0.1358(12) -0.1850(12) 0.228(18) Uiso 0.33 1 d PD D 1
H30E H 0.5158 0.1189 -0.2091 0.342 Uiso 0.33 1 calc PR D 1
H30F H 0.5262 0.1130 -0.1621 0.342 Uiso 0.33 1 calc PR D 1
H30G H 0.5677 0.1447 -0.1890 0.342 Uiso 0.33 1 calc PR D 1
C302 C 0.4969(7) 0.1832(8) -0.1773(7) 0.113(6) Uiso 0.33 1 d PD D 1
H30A H 0.5134 0.2050 -0.1565 0.136 Uiso 0.33 1 calc PR D 1
H30B H 0.4902 0.2030 -0.2020 0.136 Uiso 0.33 1 calc PR D 1
C303 C 0.4013(5) 0.1394(5) -0.1856(4) 0.061(3) Uiso 0.33 1 d PD D 1
H30C H 0.3963 0.1571 -0.2114 0.074 Uiso 0.33 1 calc PR D 1
H30D H 0.4028 0.1025 -0.1902 0.074 Uiso 0.33 1 calc PR D 1
C304 C 0.3591(5) 0.1529(5) -0.1567(4) 0.056(3) Uiso 0.33 1 d PD D 1
H30H H 0.3234 0.1465 -0.1685 0.084 Uiso 0.33 1 calc PR D 1
H30I H 0.3622 0.1888 -0.1499 0.084 Uiso 0.33 1 calc PR D 1
H30J H 0.3634 0.1325 -0.1325 0.084 Uiso 0.33 1 calc PR D 1
O401 O 0.4433(8) 0.1393(7) -0.1794(6) 0.106(6) Uiso 0.25 1 d PD E 2
C401 C 0.5500(9) 0.1749(9) -0.1704(7) 0.088(6) Uiso 0.25 1 d PD E 2
H40H H 0.5813 0.1524 -0.1728 0.132 Uiso 0.25 1 calc PR E 2
H40I H 0.5439 0.1829 -0.1421 0.132 Uiso 0.25 1 calc PR E 2
H40J H 0.5569 0.2061 -0.1852 0.132 Uiso 0.25 1 calc PR E 2
C402 C 0.4995(11) 0.1486(19) -0.1875(12) 0.165(15) Uiso 0.25 1 d PD E 2
H40A H 0.4977 0.1634 -0.2147 0.198 Uiso 0.25 1 calc PR E 2
H40B H 0.5131 0.1138 -0.1918 0.198 Uiso 0.25 1 calc PR E 2
C403 C 0.3923(8) 0.1561(8) -0.1617(8) 0.094(7) Uiso 0.25 1 d PD E 2
H40C H 0.3977 0.1581 -0.1324 0.112 Uiso 0.25 1 calc PR E 2
H40D H 0.3852 0.1908 -0.1713 0.112 Uiso 0.25 1 calc PR E 2
C404 C 0.3445(6) 0.1269(7) -0.1687(5) 0.057(4) Uiso 0.25 1 d PD E 2
H40K H 0.3275 0.1378 -0.1938 0.085 Uiso 0.25 1 calc PR E 2
H40L H 0.3190 0.1317 -0.1465 0.085 Uiso 0.25 1 calc PR E 2
H40M H 0.3541 0.0911 -0.1707 0.085 Uiso 0.25 1 calc PR E 2
O201 O 0.5000 0.2712(6) 0.2500 0.169(6) Uiso 0.50 2 d SPD . .
C201 C 0.3978(4) 0.2463(4) 0.2354(3) 0.027(2) Uiso 0.25 1 d PD F 1
H20G H 0.3639 0.2646 0.2307 0.041 Uiso 0.25 1 calc PR F 1
H20H H 0.3945 0.2261 0.2599 0.041 Uiso 0.25 1 calc PR F 1
H20I H 0.4052 0.2240 0.2127 0.041 Uiso 0.25 1 calc PR F 1
C202 C 0.4468(4) 0.2861(7) 0.2403(6) 0.075(5) Uiso 0.25 1 d PD F 1
H20A H 0.4491 0.3050 0.2148 0.089 Uiso 0.25 1 calc PR F 1
H20B H 0.4354 0.3106 0.2610 0.089 Uiso 0.25 1 calc PR F 1
C502 C 0.4525(5) 0.3065(10) 0.2608(9) 0.168 Uiso 0.25 1 d PD F 2
H50D H 0.4449 0.3074 0.2899 0.202 Uiso 0.25 1 calc PR F 2
H50E H 0.4572 0.3411 0.2503 0.202 Uiso 0.25 1 calc PR F 2
C501 C 0.4146(7) 0.2782(6) 0.2393(5) 0.056(4) Uiso 0.25 1 d PD F 2
H50F H 0.4068 0.2951 0.2139 0.084 Uiso 0.25 1 calc PR F 2
H50G H 0.3811 0.2753 0.2549 0.084 Uiso 0.25 1 calc PR F 2
H50H H 0.4293 0.2444 0.2341 0.084 Uiso 0.25 1 calc PR F 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'
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
O6 Zn1 O1 106.51(7) . . ?
O6 Zn1 O4 100.19(7) . . ?
O1 Zn1 O4 124.66(7) . . ?
O6 Zn1 O3 123.65(7) . . ?
O1 Zn1 O3 101.77(7) . . ?
O4 Zn1 O3 102.12(7) . . ?
C3 O1 Zn1 115.96(15) . . ?
C3 O1 Zn5 99.31(13) . . ?
Zn1 O1 Zn5 124.51(8) . . ?
C16 C1 C30 114.8(2) . . ?
C16 C1 C2 112.0(2) . . ?
C30 C1 C2 114.3(2) . . ?
O2 Zn2 C87 146.25(11) . . ?
O2 Zn2 O5 83.59(7) . . ?
C87 Zn2 O5 115.97(11) . . ?
O2 Zn2 O6 88.85(7) . . ?
C87 Zn2 O6 112.85(10) . . ?
O5 Zn2 O6 99.13(6) . . ?
O2 Zn2 Zn5 42.99(5) . . ?
C87 Zn2 Zn5 151.41(9) . . ?
O5 Zn2 Zn5 41.01(5) . . ?
O6 Zn2 Zn5 90.90(4) . . ?
C17 O2 Zn2 145.49(16) . . ?
C17 O2 Zn5 117.74(15) . . ?
Zn2 O2 Zn5 96.62(7) . . ?
C15 C2 C3 119.1(2) . . ?
C15 C2 C1 121.3(2) . . ?
C3 C2 C1 119.4(2) . . ?
C15 C2 Zn3 86.07(16) . . ?
C3 C2 Zn3 78.38(14) . . ?
C1 C2 Zn3 110.61(16) . . ?
O3 Zn3 C89 148.24(13) . . ?
O3 Zn3 C2 79.55(8) . . ?
C89 Zn3 C2 132.16(13) . . ?
O3 Zn3 C3 83.63(7) . . ?
C89 Zn3 C3 123.29(13) . . ?
C2 Zn3 C3 32.39(8) . . ?
C31 O3 Zn3 107.33(14) . . ?
C31 O3 Zn1 119.61(14) . . ?
Zn3 O3 Zn1 115.05(8) . . ?
O1 C3 C2 119.1(2) . . ?
O1 C3 C4 121.0(2) . . ?
C2 C3 C4 119.9(2) . . ?
O1 C3 Zn3 111.27(15) . . ?
C2 C3 Zn3 69.24(14) . . ?
C4 C3 Zn3 91.18(15) . . ?
C91 Zn4 O4 142.69(13) . . ?
C91 Zn4 C73 135.65(13) . . ?
O4 Zn4 C73 81.48(8) . . ?
C91 Zn4 C74 126.75(14) . . ?
O4 Zn4 C74 85.06(7) . . ?
C73 Zn4 C74 33.52(8) . . ?
C9 C4 C3 117.2(2) . . ?
C9 C4 C5 121.4(2) . . ?
C3 C4 C5 121.3(2) . . ?
C46 O4 Zn4 109.52(15) . . ?
C46 O4 Zn1 117.62(14) . . ?
Zn4 O4 Zn1 114.32(8) . . ?
C93 Zn5 O5 137.13(11) . . ?
C93 Zn5 O2 117.28(11) . . ?
O5 Zn5 O2 83.49(7) . . ?
C93 Zn5 O1 118.22(11) . . ?
O5 Zn5 O1 94.11(7) . . ?
O2 Zn5 O1 95.97(7) . . ?
C93 Zn5 Zn2 146.62(10) . . ?
O5 Zn5 Zn2 43.52(5) . . ?
O2 Zn5 Zn2 40.38(5) . . ?
O1 Zn5 Zn2 92.20(4) . . ?
C8 C5 C7 107.1(2) . . ?
C8 C5 C6 108.0(2) . . ?
C7 C5 C6 108.8(2) . . ?
C8 C5 C4 111.5(2) . . ?
C7 C5 C4 113.1(2) . . ?
C6 C5 C4 108.2(2) . . ?
C60 O5 Zn5 147.53(16) . . ?
C60 O5 Zn2 116.87(15) . . ?
Zn5 O5 Zn2 95.47(7) . . ?
C74 O6 Zn1 117.51(15) . . ?
C74 O6 Zn2 96.40(14) . . ?
Zn1 O6 Zn2 124.52(8) . . ?
C4 C9 C10 124.4(3) . . ?
C15 C10 C9 117.2(3) . . ?
C15 C10 C11 122.1(3) . . ?
C9 C10 C11 120.7(3) . . ?
C14 C11 C13 110.2(4) . . ?
C14 C11 C12 108.8(5) . . ?
C13 C11 C12 106.3(4) . . ?
C14 C11 C10 108.1(3) . . ?
C13 C11 C10 112.6(3) . . ?
C12 C11 C10 110.9(3) . . ?
C10 C15 C2 122.0(3) . . ?
C29 C16 C17 119.9(2) . . ?
C29 C16 C1 120.6(2) . . ?
C17 C16 C1 119.5(2) . . ?
O2 C17 C16 118.0(2) . . ?
O2 C17 C18 122.5(2) . . ?
C16 C17 C18 119.5(2) . . ?
C23 C18 C17 117.0(3) . . ?
C23 C18 C19 119.7(2) . . ?
C17 C18 C19 123.4(2) . . ?
C20 C19 C18 112.1(3) . . ?
C20 C19 C22 110.9(3) . . ?
C18 C19 C22 108.7(3) . . ?
C20 C19 C21 106.0(3) . . ?
C18 C19 C21 112.3(3) . . ?
C22 C19 C21 106.9(3) . . ?
C24 C23 C18 124.3(3) . . ?
C29 C24 C23 116.9(3) . . ?
C29 C24 C25 123.5(3) . . ?
C23 C24 C25 119.6(3) . . ?
C26 C25 C24 111.6(3) . . ?
C26 C25 C27 108.4(4) . . ?
C24 C25 C27 109.2(3) . . ?
C26 C25 C28 108.4(4) . . ?
C24 C25 C28 110.1(3) . . ?
C27 C25 C28 109.1(3) . . ?
C24 C29 C16 121.9(3) . . ?
C43 C30 C31 118.6(2) . . ?
C43 C30 C1 122.8(2) . . ?
C31 C30 C1 118.4(2) . . ?
O3 C31 C30 117.6(2) . . ?
O3 C31 C32 121.0(2) . . ?
C30 C31 C32 121.3(2) . . ?
C37 C32 C31 116.6(2) . . ?
C37 C32 C33 120.2(2) . . ?
C31 C32 C33 123.2(2) . . ?
C34 C33 C36 107.1(2) . . ?
C34 C33 C35 107.4(2) . . ?
C36 C33 C35 109.8(2) . . ?
C34 C33 C32 111.7(2) . . ?
C36 C33 C32 109.8(2) . . ?
C35 C33 C32 110.9(2) . . ?
C38 C37 C32 123.8(3) . . ?
C37 C38 C43 117.7(2) . . ?
C37 C38 C39 121.0(3) . . ?
C43 C38 C39 121.3(3) . . ?
C40 C39 C42 110.0(4) . . ?
C40 C39 C41 108.9(4) . . ?
C42 C39 C41 107.1(4) . . ?
C40 C39 C38 107.9(3) . . ?
C42 C39 C38 112.1(3) . . ?
C41 C39 C38 110.8(3) . . ?
C38 C43 C30 122.0(2) . . ?
C59 C44 C73 112.3(2) . . ?
C59 C44 C45 113.6(2) . . ?
C73 C44 C45 115.5(2) . . ?
C58 C45 C46 118.8(2) . . ?
C58 C45 C44 121.7(2) . . ?
C46 C45 C44 118.9(2) . . ?
C45 C46 O4 118.3(2) . . ?
C45 C46 C47 121.6(2) . . ?
O4 C46 C47 120.1(2) . . ?
C52 C47 C46 116.2(2) . . ?
C52 C47 C48 120.7(2) . . ?
C46 C47 C48 123.1(2) . . ?
C49 C48 C51 106.7(2) . . ?
C49 C48 C47 110.7(2) . . ?
C51 C48 C47 111.8(2) . . ?
C49 C48 C50 109.5(2) . . ?
C51 C48 C50 106.5(2) . . ?
C47 C48 C50 111.5(2) . . ?
C53 C52 C47 123.6(2) . . ?
C58 C53 C52 117.9(3) . . ?
C58 C53 C54 122.1(3) . . ?
C52 C53 C54 120.0(3) . . ?
C57 C54 C56 109.3(4) . . ?
C57 C54 C55 107.3(3) . . ?
C56 C54 C55 109.1(3) . . ?
C57 C54 C53 112.4(3) . . ?
C56 C54 C53 108.2(3) . . ?
C55 C54 C53 110.4(3) . . ?
C53 C58 C45 121.5(3) . . ?
C72 C59 C60 119.7(3) . . ?
C72 C59 C44 121.8(2) . . ?
C60 C59 C44 118.4(2) . . ?
O5 C60 C59 117.9(2) . . ?
O5 C60 C61 123.5(2) . . ?
C59 C60 C61 118.6(3) . . ?
C66 C61 C60 117.2(3) . . ?
C66 C61 C62 119.3(3) . . ?
C60 C61 C62 123.4(3) . . ?
C65 C62 C63 110.1(3) . . ?
C65 C62 C64 107.8(3) . . ?
C63 C62 C64 106.7(3) . . ?
C65 C62 C61 107.4(2) . . ?
C63 C62 C61 112.1(3) . . ?
C64 C62 C61 112.7(3) . . ?
C67 C66 C61 124.7(3) . . ?
C72 C67 C66 116.6(3) . . ?
C72 C67 C68 121.7(3) . . ?
C66 C67 C68 121.7(3) . . ?
C69A C68 C69B 121.7(10) . . ?
C69A C68 C70B 41.2(11) . . ?
C69B C68 C70B 130.1(13) . . ?
C69A C68 C70A 115.2(12) . . ?
C69B C68 C70A 17(2) . . ?
C70B C68 C70A 137.5(11) . . ?
C69A C68 C67 117.2(6) . . ?
C69B C68 C67 115.5(10) . . ?
C70B C68 C67 110.8(5) . . ?
C70A C68 C67 111.7(10) . . ?
C69A C68 C71A 107.7(11) . . ?
C69B C68 C71A 81.6(13) . . ?
C70B C68 C71A 70.2(11) . . ?
C70A C68 C71A 98.6(12) . . ?
C67 C68 C71A 104.0(5) . . ?
C69A C68 C71B 54.6(10) . . ?
C69B C68 C71B 94.7(11) . . ?
C70B C68 C71B 95.5(11) . . ?
C70A C68 C71B 78.9(11) . . ?
C67 C68 C71B 98.8(5) . . ?
C71A C68 C71B 156.3(6) . . ?
C67 C72 C59 122.2(3) . . ?
C86 C73 C74 118.3(2) . . ?
C86 C73 C44 122.2(2) . . ?
C74 C73 C44 118.9(2) . . ?
C86 C73 Zn4 89.18(17) . . ?
C74 C73 Zn4 76.72(15) . . ?
C44 C73 Zn4 111.61(15) . . ?
O6 C74 C73 119.2(2) . . ?
O6 C74 C75 120.1(2) . . ?
C73 C74 C75 120.6(2) . . ?
O6 C74 Zn4 111.22(15) . . ?
C73 C74 Zn4 69.76(14) . . ?
C75 C74 Zn4 91.85(16) . . ?
C80 C75 C74 116.6(3) . . ?
C80 C75 C76 121.6(2) . . ?
C74 C75 C76 121.7(2) . . ?
C79 C76 C78 109.2(3) . . ?
C79 C76 C75 112.3(2) . . ?
C78 C76 C75 109.0(2) . . ?
C79 C76 C77 107.6(3) . . ?
C78 C76 C77 107.7(3) . . ?
C75 C76 C77 110.9(3) . . ?
C81 C80 C75 124.3(3) . . ?
C80 C81 C86 117.4(3) . . ?
C80 C81 C82 120.3(3) . . ?
C86 C81 C82 122.0(3) . . ?
C83 C82 C84 107.6(3) . . ?
C83 C82 C85 108.8(4) . . ?
C84 C82 C85 110.8(4) . . ?
C83 C82 C81 112.3(3) . . ?
C84 C82 C81 110.8(4) . . ?
C85 C82 C81 106.4(3) . . ?
C81 C86 C73 122.2(3) . . ?
C88 C87 Zn2 115.4(2) . . ?
C90B C89 C90A 50.60(19) . . ?
C90B C89 Zn3 127.3(5) . . ?
C90A C89 Zn3 120.9(4) . . ?
C92 C91 Zn4 117.5(3) . . ?
C94 C93 Zn5 117.7(2) . . ?
C102 O101 C102 112.4(11) 3 . ?
O101 C102 C101 107.0(7) . . ?
C302 O301 C303 131.4(15) . . ?
O301 C302 C301 95(2) . . ?
C304 C303 O301 100.2(11) . . ?
C402 O401 C403 149(3) . . ?
O401 C402 C401 142(3) . . ?
C404 C403 O401 118.7(19) . . ?
C202 O201 C202 148(2) . 3_655 ?
C202 O201 C502 119.0(14) . 3_655 ?
C202 O201 C502 34.6(12) 3_655 3_655 ?
C202 O201 C502 34.6(12) . . ?
C202 O201 C502 119.0(14) 3_655 . ?
C502 O201 C502 105.4(17) 3_655 . ?
O201 C202 C201 122.7(14) . . ?
C501 C502 O201 93.6(14) . . ?
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 O6 1.9630(17) . ?
Zn1 O1 1.9700(17) . ?
Zn1 O4 1.9958(17) . ?
Zn1 O3 2.0091(17) . ?
O1 C3 1.353(3) . ?
O1 Zn5 2.2680(17) . ?
C1 C16 1.527(3) . ?
C1 C30 1.533(3) . ?
C1 C2 1.534(3) . ?
Zn2 O2 1.9607(18) . ?
Zn2 C87 1.970(3) . ?
Zn2 O5 2.0794(18) . ?
Zn2 O6 2.3007(18) . ?
Zn2 Zn5 3.0062(4) . ?
O2 C17 1.367(3) . ?
O2 Zn5 2.0637(18) . ?
C2 C15 1.411(4) . ?
C2 C3 1.422(4) . ?
C2 Zn3 2.482(2) . ?
Zn3 O3 1.9407(18) . ?
Zn3 C89 1.941(3) . ?
Zn3 C3 2.600(2) . ?
O3 C31 1.397(3) . ?
C3 C4 1.427(3) . ?
Zn4 C91 1.943(3) . ?
Zn4 O4 1.9546(17) . ?
Zn4 C73 2.413(3) . ?
Zn4 C74 2.503(2) . ?
C4 C9 1.393(4) . ?
C4 C5 1.541(4) . ?
O4 C46 1.399(3) . ?
Zn5 C93 1.974(3) . ?
Zn5 O5 1.9816(18) . ?
C5 C8 1.529(4) . ?
C5 C7 1.536(4) . ?
C5 C6 1.536(4) . ?
O5 C60 1.366(3) . ?
O6 C74 1.357(3) . ?
C9 C10 1.398(4) . ?
C10 C15 1.385(4) . ?
C10 C11 1.538(4) . ?
C11 C14 1.500(6) . ?
C11 C13 1.501(5) . ?
C11 C12 1.529(6) . ?
C16 C29 1.394(4) . ?
C16 C17 1.405(4) . ?
C17 C18 1.419(3) . ?
C18 C23 1.394(4) . ?
C18 C19 1.534(4) . ?
C19 C20 1.523(5) . ?
C19 C22 1.534(5) . ?
C19 C21 1.546(4) . ?
C23 C24 1.392(4) . ?
C24 C29 1.379(4) . ?
C24 C25 1.527(4) . ?
C25 C26 1.527(5) . ?
C25 C27 1.530(5) . ?
C25 C28 1.537(5) . ?
C30 C43 1.390(4) . ?
C30 C31 1.410(3) . ?
C31 C32 1.413(4) . ?
C32 C37 1.396(4) . ?
C32 C33 1.548(4) . ?
C33 C34 1.528(4) . ?
C33 C36 1.540(4) . ?
C33 C35 1.540(4) . ?
C37 C38 1.387(4) . ?
C38 C43 1.389(4) . ?
C38 C39 1.535(4) . ?
C39 C40 1.509(5) . ?
C39 C42 1.509(5) . ?
C39 C41 1.513(5) . ?
C44 C59 1.521(4) . ?
C44 C73 1.540(4) . ?
C44 C45 1.546(3) . ?
C45 C58 1.393(4) . ?
C45 C46 1.398(4) . ?
C46 C47 1.410(4) . ?
C47 C52 1.400(4) . ?
C47 C48 1.537(4) . ?
C48 C49 1.534(4) . ?
C48 C51 1.536(4) . ?
C48 C50 1.538(4) . ?
C52 C53 1.389(4) . ?
C53 C58 1.385(4) . ?
C53 C54 1.542(4) . ?
C54 C57 1.518(5) . ?
C54 C56 1.535(5) . ?
C54 C55 1.536(5) . ?
C59 C72 1.396(4) . ?
C59 C60 1.414(4) . ?
C60 C61 1.420(4) . ?
C61 C66 1.391(4) . ?
C61 C62 1.545(4) . ?
C62 C65 1.530(4) . ?
C62 C63 1.534(5) . ?
C62 C64 1.540(4) . ?
C66 C67 1.385(5) . ?
C67 C72 1.374(4) . ?
C67 C68 1.540(5) . ?
C68 C69A 1.339(12) . ?
C68 C69B 1.373(17) . ?
C68 C70B 1.507(15) . ?
C68 C70A 1.51(2) . ?
C68 C71A 1.728(12) . ?
C68 C71B 1.888(14) . ?
C73 C86 1.402(4) . ?
C73 C74 1.420(4) . ?
C74 C75 1.422(4) . ?
C75 C80 1.393(4) . ?
C75 C76 1.540(4) . ?
C76 C79 1.532(4) . ?
C76 C78 1.533(4) . ?
C76 C77 1.542(4) . ?
C80 C81 1.384(4) . ?
C81 C86 1.385(4) . ?
C81 C82 1.549(4) . ?
C82 C83 1.521(5) . ?
C82 C84 1.526(6) . ?
C82 C85 1.548(6) . ?
C87 C88 1.486(5) . ?
C89 C90B 1.437(7) . ?
C89 C90A 1.444(7) . ?
C91 C92 1.446(6) . ?
C93 C94 1.513(5) . ?
O101 C102 1.454(9) 3 ?
O101 C102 1.454(9) . ?
C101 C102 1.485(11) . ?
O301 C302 1.370(15) . ?
O301 C303 1.471(13) . ?
C301 C302 1.483(18) . ?
C303 C304 1.434(14) . ?
O401 C402 1.404(18) . ?
O401 C403 1.429(17) . ?
C401 C402 1.507(18) . ?
C403 C404 1.401(16) . ?
O201 C202 1.379(10) . ?
O201 C202 1.379(10) 3_655 ?
O201 C502 1.510(16) 3_655 ?
O201 C502 1.510(16) . ?
C201 C202 1.578(14) . ?
C502 C501 1.369(17) . ?
