#------------------------------------------------------------------------------
#$Date: 2018-06-10 15:11:32 +0300 (Sun, 10 Jun 2018) $
#$Revision: 208253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/05/1540551.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_1540551
loop_
_publ_author_name
'Wood, Christopher'
'Ronson, Tanya'
'McConnell, Anna'
'Roberts, Derrick A.'
'Nitschke, Jonathan'
_publ_section_title
;
 Dual stimuli-induced formation of a μ-hydroxido bridged
 [Zn9L5(μ-OH)6]12+half-pipe
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C5SC03926F
_journal_year                    2015
_chemical_formula_moiety
'C180 H146 N30 O16 Zn9, 10(C2 F6 N O4 S2), 2(C F3 O3 S)'
_chemical_formula_sum            'C202 H146 F40 N62 O66 S22 Zn9'
_chemical_formula_weight         6551.45
_space_group_crystal_system      hexagonal
_space_group_IT_number           178
_space_group_name_Hall           'P 61 2 (0 0 5)'
_space_group_name_H-M_alt        'P 61 2 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-07-01 deposited with the CCDC.
2015-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   36.800(17)
_cell_length_b                   36.800(17)
_cell_length_c                   35.22(2)
_cell_measurement_reflns_used    6607
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.728
_cell_measurement_theta_min      4.435
_cell_volume                     41306(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)
;
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Rigaku Saturn 724+ detector on Crystal Logic diffractometer'
_diffrn_measurement_method       'ω  scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            122626
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        16.000
_diffrn_reflns_theta_max         15.997
_diffrn_reflns_theta_min         0.619
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       needle
_exptl_crystal_F_000             19812
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile, diethyl ether'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         7400
_refine_ls_number_restraints     3287
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²-0.0400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2655
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5698
_reflns_number_total             7400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc03926f2.cif
_cod_data_source_block           csw3108_sq_d
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-11
;
_cod_original_cell_volume        41306(45)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               1540551
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.998
_shelxl_version_number           2014/6
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x-y, x, z+1/6'
3 '-y, x-y, z+1/3'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z+2/3'
6 'y, -x+y, z+5/6'
7 '-y, -x, -z+5/6'
8 'x-y, -y, -z'
9 'x, x-y, -z+1/6'
10 'y, x, -z+1/3'
11 '-x+y, y, -z+1/2'
12 '-x, -x+y, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.43536(12) 0.21111(13) 0.27795(12) 0.1407(16) Uani 1 1 d . . . . .
Zn2 Zn 0.37941(14) 0.20718(14) 0.36158(13) 0.1568(18) Uani 1 1 d . . . . .
Zn3 Zn 0.76061(13) 0.68258(13) 0.41756(13) 0.1532(17) Uani 1 1 d . . . . .
Zn4 Zn 0.60531(11) 0.45289(12) 0.32628(12) 0.1358(16) Uani 1 1 d . . . . .
Zn5 Zn 0.59373(8) 0.40627(8) 0.4167 0.168(3) Uani 1 2 d S T P . .
O50 O 0.3930(6) 0.2121(6) 0.3096(6) 0.144(7) Uani 1 1 d D U . . .
H50 H 0.3783 0.2149 0.2909 0.172 Uiso 1 1 d DR U . . .
O51 O 0.3444(6) 0.2317(6) 0.3749(5) 0.143(7) Uani 1 1 d D U . . .
H51 H 0.3527 0.2512 0.3568 0.171 Uiso 1 1 d DR U . . .
O52 O 0.5880(6) 0.4349(7) 0.3781(5) 0.141(7) Uani 1 1 d D U . . .
H52 H 0.5610 0.4192 0.3721 0.169 Uiso 1 1 d DR U . . .
O1B O 0.8919(10) 0.9025(9) 0.4281(9) 0.257(13) Uani 1 1 d D U . . .
O2B O 0.2733(7) 0.0116(7) 0.3252(7) 0.179(8) Uani 1 1 d D U . . .
N1B N 0.8154(8) 0.7331(8) 0.3902(8) 0.167(9) Uani 1 1 d D U . . .
N2B N 0.7750(7) 0.6479(7) 0.3753(6) 0.128(7) Uani 1 1 d D U . . .
N3B N 0.6729(7) 0.4850(7) 0.3237(6) 0.132(7) Uani 1 1 d D U . . .
N4B N 0.6190(6) 0.4035(7) 0.3144(6) 0.134(7) Uani 1 1 d D U . . .
N5B N 0.4932(7) 0.2328(7) 0.3041(7) 0.148(8) Uani 1 1 d D U . . .
N6B N 0.4280(7) 0.1539(7) 0.3057(7) 0.148(8) Uani 1 1 d D U . . .
C1B C 0.8346(10) 0.7772(8) 0.3975(7) 0.198(11) Uani 1 1 d D U . . .
C2B C 0.8099(10) 0.7960(10) 0.4017(10) 0.211(13) Uani 1 1 d D U . . .
H2B H 0.7804 0.7794 0.3980 0.253 Uiso 1 1 calc R U . . .
C3B C 0.8271(11) 0.8381(10) 0.4112(10) 0.218(13) Uani 1 1 d D U . . .
H3B H 0.8098 0.8503 0.4143 0.262 Uiso 1 1 calc R U . . .
C4B C 0.8705(11) 0.8618(9) 0.4162(8) 0.234(13) Uani 1 1 d D U . . .
C5B C 0.8958(11) 0.8441(10) 0.4103(10) 0.224(13) Uani 1 1 d D U . . .
H5B H 0.9254 0.8609 0.4127 0.269 Uiso 1 1 calc R U . . .
C6B C 0.8779(10) 0.8021(10) 0.4010(9) 0.208(12) Uani 1 1 d D U . . .
H6B H 0.8953 0.7902 0.3969 0.249 Uiso 1 1 calc R U . . .
C7B C 0.8696(14) 0.9242(14) 0.4364(16) 0.28(2) Uani 1 1 d D U . . .
H7B1 H 0.8643 0.9349 0.4128 0.417 Uiso 1 1 calc R U . . .
H7B2 H 0.8864 0.9477 0.4535 0.417 Uiso 1 1 calc R U . . .
H7B3 H 0.8428 0.9048 0.4485 0.417 Uiso 1 1 calc R U . . .
C8B C 0.8289(9) 0.7188(8) 0.3644(8) 0.157(10) Uani 1 1 d D U . . .
H8B H 0.8529 0.7382 0.3503 0.188 Uiso 1 1 calc R U . . .
C9B C 0.8093(7) 0.6740(7) 0.3551(6) 0.135(9) Uani 1 1 d D U . . .
C10B C 0.8240(9) 0.6591(8) 0.3262(8) 0.169(11) Uani 1 1 d D U . . .
H10B H 0.8488 0.6782 0.3130 0.202 Uiso 1 1 calc R U . . .
C11B C 0.8034(8) 0.6171(8) 0.3162(8) 0.177(12) Uani 1 1 d D U . . .
H11B H 0.8130 0.6073 0.2957 0.213 Uiso 1 1 calc R U . . .
C12B C 0.7679(7) 0.5896(7) 0.3370(7) 0.153(10) Uani 1 1 d D U . . .
C13B C 0.7562(7) 0.6068(8) 0.3663(6) 0.113(7) Uani 1 1 d D U . . .
H13B H 0.7329 0.5880 0.3814 0.135 Uiso 1 1 calc R U . . .
C14B C 0.6989(7) 0.5258(7) 0.3287(6) 0.121(8) Uani 1 1 d D U . . .
H14B H 0.6872 0.5430 0.3344 0.145 Uiso 1 1 calc R U . . .
C15B C 0.7422(7) 0.5447(7) 0.3260(6) 0.133(8) Uani 1 1 d D U . . .
C16B C 0.7582(7) 0.5191(7) 0.3167(6) 0.126(8) Uani 1 1 d D U . . .
H16B H 0.7876 0.5309 0.3134 0.151 Uiso 1 1 calc R U . . .
C17B C 0.7320(7) 0.4767(7) 0.3122(7) 0.138(9) Uani 1 1 d D U . . .
H17B H 0.7433 0.4591 0.3063 0.165 Uiso 1 1 calc R U . . .
C18B C 0.6888(6) 0.4598(6) 0.3162(6) 0.138(9) Uani 1 1 d D U . . .
C19B C 0.6595(6) 0.4141(6) 0.3114(6) 0.139(8) Uani 1 1 d D U . . .
C20B C 0.6721(8) 0.3846(7) 0.3072(8) 0.162(10) Uani 1 1 d D U . . .
H20B H 0.7009 0.3934 0.3039 0.194 Uiso 1 1 calc R U . . .
C21B C 0.6423(7) 0.3419(8) 0.3078(7) 0.157(10) Uani 1 1 d D U . . .
H21B H 0.6510 0.3216 0.3056 0.188 Uiso 1 1 calc R U . . .
C22B C 0.6001(7) 0.3292(7) 0.3117(6) 0.145(9) Uani 1 1 d D U . . .
C23B C 0.5917(8) 0.3620(7) 0.3134(7) 0.141(9) Uani 1 1 d D U . . .
H23B H 0.5628 0.3541 0.3140 0.170 Uiso 1 1 calc R U . . .
C24B C 0.5256(7) 0.2719(8) 0.3016(8) 0.162(10) Uani 1 1 d D U . . .
H24B H 0.5200 0.2928 0.2919 0.194 Uiso 1 1 calc R U . . .
C25B C 0.5666(7) 0.2847(7) 0.3121(7) 0.149(9) Uani 1 1 d D U . . .
C26B C 0.5725(8) 0.2532(7) 0.3273(7) 0.144(9) Uani 1 1 d D U . . .
H26B H 0.5997 0.2600 0.3358 0.173 Uiso 1 1 calc R U . . .
C27B C 0.5400(7) 0.2122(8) 0.3304(7) 0.143(9) Uani 1 1 d D U . . .
H27B H 0.5447 0.1910 0.3406 0.171 Uiso 1 1 calc R U . . .
C28B C 0.5004(7) 0.2029(7) 0.3182(6) 0.135(8) Uani 1 1 d D U . . .
C29B C 0.4629(8) 0.1611(7) 0.3187(8) 0.151(10) Uani 1 1 d D U . . .
H29B H 0.4649 0.1385 0.3294 0.181 Uiso 1 1 calc R U . . .
C30B C 0.3900(7) 0.1163(7) 0.3126(7) 0.134(8) Uani 1 1 d D U . . .
C31B C 0.3858(9) 0.0877(8) 0.3400(8) 0.159(9) Uani 1 1 d D U . . .
H31B H 0.4090 0.0928 0.3556 0.190 Uiso 1 1 calc R U . . .
C32B C 0.3476(9) 0.0515(9) 0.3448(8) 0.176(11) Uani 1 1 d D U . . .
H32B H 0.3446 0.0316 0.3635 0.212 Uiso 1 1 calc R U . . .
C33B C 0.3139(8) 0.0441(8) 0.3223(8) 0.164(10) Uani 1 1 d D U . . .
C34B C 0.3184(8) 0.0729(8) 0.2947(8) 0.154(9) Uani 1 1 d D U . . .
H34B H 0.2951 0.0678 0.2794 0.185 Uiso 1 1 calc R U . . .
C35B C 0.3565(8) 0.1091(8) 0.2894(7) 0.134(8) Uani 1 1 d D U . . .
H35B H 0.3598 0.1287 0.2702 0.161 Uiso 1 1 calc R U . . .
C36B C 0.2659(13) -0.0168(11) 0.3564(10) 0.205(15) Uani 1 1 d D U . . .
H36A H 0.2471 -0.0457 0.3481 0.308 Uiso 1 1 calc R U . . .
H36B H 0.2531 -0.0101 0.3776 0.308 Uiso 1 1 calc R U . . .
H36C H 0.2927 -0.0140 0.3647 0.308 Uiso 1 1 calc R U . . .
O1D O 0.3977(12) 0.0460(11) 0.1469(10) 0.312(15) Uani 1 1 d D U . . .
O2D O 0.8485(14) 0.8604(11) 0.5422(12) 0.321(16) Uani 1 1 d D U . . .
N1D N 0.4307(9) 0.1917(8) 0.2198(8) 0.193(10) Uani 1 1 d D U . . .
N2D N 0.4510(6) 0.2693(7) 0.2456(7) 0.134(7) Uani 1 1 d D U . . .
N3D N 0.5524(6) 0.4338(6) 0.2893(6) 0.120(7) Uani 1 1 d D U . . .
N4D N 0.5952(6) 0.5062(7) 0.3278(6) 0.123(7) Uani 1 1 d D U . . .
N5D N 0.6995(7) 0.6615(7) 0.4041(6) 0.136(7) Uani 1 1 d D U . . .
N6D N 0.7394(8) 0.7207(7) 0.4571(7) 0.153(8) Uani 1 1 d D U . . .
C1D C 0.4235(10) 0.1528(8) 0.2042(8) 0.214(11) Uani 1 1 d D U . . .
C2D C 0.4480(10) 0.1349(10) 0.2135(9) 0.210(11) Uani 1 1 d D U . . .
H2D H 0.4691 0.1475 0.2324 0.252 Uiso 1 1 calc R U . . .
C3D C 0.4415(11) 0.0988(10) 0.1950(10) 0.236(12) Uani 1 1 d D U . . .
H3D H 0.4583 0.0865 0.2006 0.283 Uiso 1 1 calc R U . . .
C4D C 0.4097(11) 0.0813(10) 0.1682(9) 0.260(13) Uani 1 1 d D U . . .
C5D C 0.3845(12) 0.0977(11) 0.1593(10) 0.248(13) Uani 1 1 d D U . . .
H5D H 0.3628 0.0845 0.1410 0.297 Uiso 1 1 calc R U . . .
C6D C 0.3913(11) 0.1339(10) 0.1775(10) 0.236(13) Uani 1 1 d D U . . .
H6D H 0.3742 0.1458 0.1719 0.284 Uiso 1 1 calc R U . . .
C7D C 0.4214(18) 0.0255(17) 0.1524(17) 0.33(2) Uani 1 1 d D U . . .
H7DA H 0.4103 0.0007 0.1360 0.497 Uiso 1 1 calc R U . . .
H7DB H 0.4509 0.0448 0.1460 0.497 Uiso 1 1 calc R U . . .
H7DC H 0.4194 0.0168 0.1790 0.497 Uiso 1 1 calc R U . . .
C8D C 0.4332(9) 0.2196(8) 0.1953(9) 0.180(11) Uani 1 1 d D U . . .
H8D H 0.4289 0.2128 0.1690 0.216 Uiso 1 1 calc R U . . .
C9D C 0.4427(7) 0.2612(8) 0.2083(7) 0.159(9) Uani 1 1 d D U . . .
C10D C 0.4464(9) 0.2922(8) 0.1834(8) 0.172(11) Uani 1 1 d D U . . .
H10D H 0.4383 0.2854 0.1576 0.206 Uiso 1 1 calc R U . . .
C11D C 0.4620(9) 0.3328(9) 0.1961(8) 0.166(10) Uani 1 1 d D U . . .
H11D H 0.4641 0.3540 0.1793 0.199 Uiso 1 1 calc R U . . .
C12D C 0.4745(7) 0.3425(7) 0.2337(7) 0.144(8) Uani 1 1 d D U . . .
C13D C 0.4671(7) 0.3092(8) 0.2570(8) 0.137(8) Uani 1 1 d D U . . .
H13D H 0.4740 0.3150 0.2832 0.165 Uiso 1 1 calc R U . . .
C14D C 0.5311(7) 0.3969(8) 0.2722(7) 0.126(8) Uani 1 1 d D U . . .
H14D H 0.5400 0.3769 0.2758 0.151 Uiso 1 1 calc R U . . .
C15D C 0.4965(7) 0.3860(7) 0.2494(6) 0.140(8) Uani 1 1 d D U . . .
C16D C 0.4856(8) 0.4168(8) 0.2442(8) 0.148(9) Uani 1 1 d D U . . .
H16D H 0.4629 0.4112 0.2278 0.177 Uiso 1 1 calc R U . . .
C17D C 0.5068(7) 0.4550(8) 0.2622(7) 0.138(9) Uani 1 1 d D U . . .
H17D H 0.4985 0.4755 0.2591 0.165 Uiso 1 1 calc R U . . .
C18D C 0.5406(6) 0.4628(6) 0.2850(6) 0.127(8) Uani 1 1 d D U . . .
C19D C 0.5644(6) 0.5035(6) 0.3055(6) 0.139(8) Uani 1 1 d D U . . .
C20D C 0.5555(8) 0.5361(7) 0.3024(8) 0.149(9) Uani 1 1 d D U . . .
H20D H 0.5352 0.5346 0.2849 0.178 Uiso 1 1 calc R U . . .
C21D C 0.5773(7) 0.5706(8) 0.3257(7) 0.150(9) Uani 1 1 d D U . . .
H21D H 0.5712 0.5928 0.3247 0.180 Uiso 1 1 calc R U . . .
C22D C 0.6083(6) 0.5738(6) 0.3508(6) 0.124(7) Uani 1 1 d D U . . .
C23D C 0.6158(7) 0.5405(7) 0.3493(7) 0.126(8) Uani 1 1 d D U . . .
H23D H 0.6376 0.5422 0.3650 0.151 Uiso 1 1 calc R U . . .
C24D C 0.6749(7) 0.6291(7) 0.3816(7) 0.129(8) Uani 1 1 d D U . . .
H24D H 0.6885 0.6159 0.3696 0.155 Uiso 1 1 calc R U . . .
C25D C 0.6329(7) 0.6120(7) 0.3732(6) 0.135(8) Uani 1 1 d D U . . .
C26D C 0.6133(8) 0.6310(8) 0.3919(7) 0.143(8) Uani 1 1 d D U . . .
H26D H 0.5844 0.6211 0.3875 0.171 Uiso 1 1 calc R U . . .
C27D C 0.6355(8) 0.6640(8) 0.4166(7) 0.148(9) Uani 1 1 d D U . . .
H27D H 0.6224 0.6770 0.4296 0.178 Uiso 1 1 calc R U . . .
C28D C 0.6779(8) 0.6774(7) 0.4215(6) 0.141(8) Uani 1 1 d D U . . .
C29D C 0.7021(9) 0.7108(8) 0.4491(7) 0.156(10) Uani 1 1 d D U . . .
H29D H 0.6896 0.7251 0.4611 0.187 Uiso 1 1 calc R U . . .
C30D C 0.7669(9) 0.7542(9) 0.4810(8) 0.211(12) Uani 1 1 d D U . . .
C31D C 0.8053(10) 0.7599(11) 0.4930(10) 0.219(13) Uani 1 1 d D U . . .
H31D H 0.8128 0.7392 0.4873 0.263 Uiso 1 1 calc R U . . .
C32D C 0.8327(11) 0.7950(11) 0.5131(11) 0.243(14) Uani 1 1 d D U . . .
H32D H 0.8589 0.7984 0.5212 0.292 Uiso 1 1 calc R U . . .
C33D C 0.8225(11) 0.8253(11) 0.5217(10) 0.278(15) Uani 1 1 d D U . . .
C34D C 0.7845(12) 0.8203(11) 0.5096(12) 0.279(16) Uani 1 1 d D U . . .
H34D H 0.7776 0.8413 0.5152 0.335 Uiso 1 1 calc R U . . .
C35D C 0.7565(11) 0.7850(11) 0.4895(11) 0.249(15) Uani 1 1 d D U . . .
H35D H 0.7304 0.7817 0.4816 0.299 Uiso 1 1 calc R U . . .
C36D C 0.8885(19) 0.866(3) 0.554(2) 0.27(5) Uiso 0.47(7) 1 d D U P A 2
H36D H 0.8842 0.8446 0.5724 0.407 Uiso 0.47(7) 1 calc R U P A 2
H36E H 0.9049 0.8941 0.5659 0.407 Uiso 0.47(7) 1 calc R U P A 2
H36F H 0.9037 0.8646 0.5319 0.407 Uiso 0.47(7) 1 calc R U P A 2
C36A C 0.829(3) 0.883(3) 0.559(3) 0.27(5) Uiso 0.53(7) 1 d D U P A 1
H36H H 0.7994 0.8632 0.5642 0.411 Uiso 0.53(7) 1 calc R U P A 1
H36I H 0.8314 0.9046 0.5413 0.411 Uiso 0.53(7) 1 calc R U P A 1
H36J H 0.8434 0.8962 0.5828 0.411 Uiso 0.53(7) 1 calc R U P A 1
O1E O 0.1761(11) 0.0414(12) 0.3497(10) 0.271(13) Uani 1 1 d D U . . .
N1E N 0.3442(9) 0.1470(8) 0.3880(9) 0.190(9) Uani 1 1 d D U . . .
N2E N 0.4265(9) 0.2057(9) 0.3931(8) 0.201(10) Uani 1 1 d D U . . .
N3E N 0.5827(8) 0.3450(8) 0.4181(6) 0.147(8) Uani 1 1 d D U . . .
C1E C 0.3017(9) 0.1171(10) 0.3811(10) 0.205(11) Uani 1 1 d D U . . .
C2E C 0.2853(11) 0.1240(10) 0.3482(10) 0.219(12) Uani 1 1 d D U . . .
H2E H 0.3033 0.1477 0.3331 0.263 Uiso 1 1 calc R U . . .
C3E C 0.2448(11) 0.0989(11) 0.3360(10) 0.223(12) Uani 1 1 d D U . . .
H3E H 0.2354 0.1049 0.3129 0.267 Uiso 1 1 calc R U . . .
C4E C 0.2181(11) 0.0649(10) 0.3576(11) 0.233(13) Uani 1 1 d D U . . .
C5E C 0.2340(11) 0.0573(11) 0.3899(11) 0.232(13) Uani 1 1 d D U . . .
H5E H 0.2159 0.0332 0.4044 0.278 Uiso 1 1 calc R U . . .
C6E C 0.2748(11) 0.0825(10) 0.4028(10) 0.227(12) Uani 1 1 d D U . . .
H6E H 0.2841 0.0762 0.4258 0.272 Uiso 1 1 calc R U . . .
C7E C 0.1529(18) 0.0040(15) 0.3708(16) 0.33(3) Uani 1 1 d D U . . .
H7EA H 0.1699 0.0037 0.3921 0.492 Uiso 1 1 calc R U . . .
H7EB H 0.1453 -0.0202 0.3544 0.492 Uiso 1 1 calc R U . . .
H7EC H 0.1273 0.0026 0.3806 0.492 Uiso 1 1 calc R U . . .
C8E C 0.3683(9) 0.1391(10) 0.4061(10) 0.186(10) Uani 1 1 d D U . . .
H8E H 0.3570 0.1124 0.4179 0.223 Uiso 1 1 calc R U . . .
C9E C 0.4134(9) 0.1686(9) 0.4104(8) 0.187(10) Uani 1 1 d D U . . .
C10E C 0.4412(10) 0.1612(10) 0.4312(9) 0.199(11) Uani 1 1 d D U . . .
H10E H 0.4320 0.1346 0.4425 0.239 Uiso 1 1 calc R U . . .
C11E C 0.4824(10) 0.1932(9) 0.4352(9) 0.195(11) Uani 1 1 d D U . . .
H11E H 0.5012 0.1885 0.4501 0.234 Uiso 1 1 calc R U . . .
C12E C 0.4969(8) 0.2318(8) 0.4180(8) 0.193(10) Uani 1 1 d D U . . .
C13E C 0.4668(9) 0.2353(10) 0.3968(8) 0.179(10) Uani 1 1 d D U . . .
H13E H 0.4757 0.2611 0.3839 0.215 Uiso 1 1 calc R U . . .
C14E C 0.5457(9) 0.3094(8) 0.4196(7) 0.164(10) Uani 1 1 d D U . . .
H14E H 0.5214 0.3120 0.4203 0.197 Uiso 1 1 calc R U . . .
C15E C 0.5395(8) 0.2689(8) 0.4203(7) 0.182(10) Uani 1 1 d D U . . .
C16E C 0.5750(9) 0.2654(9) 0.4215(9) 0.190(11) Uani 1 1 d D U . . .
H16E H 0.5731 0.2388 0.4234 0.228 Uiso 1 1 calc R U . . .
C17E C 0.6134(9) 0.3019(9) 0.4198(9) 0.189(11) Uani 1 1 d D U . . .
H17E H 0.6382 0.2999 0.4201 0.227 Uiso 1 1 calc R U . . .
C18E C 0.6172(8) 0.3412(8) 0.4177(8) 0.165(10) Uani 1 1 d D U . . .
S5 S 0.3572(5) 0.5923(5) 0.1303(4) 0.166(4) Uani 0.75 1 d D U P . .
S6 S 0.2833(5) 0.5767(5) 0.1726(4) 0.186(4) Uani 0.75 1 d D U P . .
N102 N 0.3273(7) 0.6062(8) 0.1519(9) 0.180(5) Uiso 0.75 1 d D U P . .
O9 O 0.3880(8) 0.6286(8) 0.1100(7) 0.170(7) Uiso 0.75 1 d D U P . .
O10 O 0.3318(9) 0.5541(7) 0.1095(8) 0.171(7) Uiso 0.75 1 d D U P . .
O11 O 0.2736(10) 0.5977(9) 0.2015(7) 0.183(8) Uiso 0.75 1 d D U P . .
O12 O 0.2778(11) 0.5364(8) 0.1836(9) 0.201(8) Uiso 0.75 1 d D U P . .
C5A C 0.3872(10) 0.5824(11) 0.1661(8) 0.177(5) Uiso 0.75 1 d D U P . .
C6A C 0.2423(9) 0.5630(12) 0.1374(8) 0.192(5) Uiso 0.75 1 d D U P . .
F1C F 0.4096(9) 0.6184(8) 0.1847(7) 0.199(9) Uiso 0.75 1 d D U P . .
F2C F 0.4115(9) 0.5725(9) 0.1465(7) 0.198(9) Uiso 0.75 1 d D U P . .
F3C F 0.3628(8) 0.5540(9) 0.1901(7) 0.192(9) Uiso 0.75 1 d D U P . .
F4C F 0.2051(9) 0.5514(10) 0.1520(9) 0.214(10) Uiso 0.75 1 d D U P . .
F5C F 0.2504(10) 0.5978(10) 0.1201(8) 0.204(8) Uiso 0.75 1 d D U P . .
F6C F 0.2479(10) 0.5439(10) 0.1084(8) 0.217(9) Uiso 0.75 1 d D U P . .
S9 S 0.5989(6) 0.7049(7) 0.0793(7) 0.193(6) Uani 0.5 1 d D U P . .
S10 S 0.5183(8) 0.6516(8) 0.1106(7) 0.206(6) Uani 0.5 1 d D U P . .
O17 O 0.5876(14) 0.7367(12) 0.0841(13) 0.192(9) Uiso 0.5 1 d D U P . .
O18 O 0.6112(13) 0.6993(14) 0.0419(9) 0.186(9) Uiso 0.5 1 d D U P . .
O19 O 0.4830(12) 0.6364(15) 0.0867(12) 0.202(10) Uiso 0.5 1 d D U P . .
O20 O 0.5344(15) 0.6834(12) 0.1390(12) 0.204(10) Uiso 0.5 1 d D U P . .
N104 N 0.5595(10) 0.6583(10) 0.0868(12) 0.201(6) Uiso 0.5 1 d D U P . .
C9A C 0.6456(10) 0.7218(13) 0.1083(10) 0.200(7) Uiso 0.5 1 d D U P . .
C10A C 0.5100(14) 0.6087(11) 0.1429(11) 0.213(7) Uiso 0.5 1 d D U P . .
F1E F 0.6743(13) 0.7612(12) 0.1013(12) 0.221(13) Uiso 0.5 1 d D U P . .
F2E F 0.6641(13) 0.6991(13) 0.1010(12) 0.223(13) Uiso 0.5 1 d D U P . .
F3E F 0.6389(13) 0.7208(13) 0.1453(10) 0.205(12) Uiso 0.5 1 d D U P . .
F4E F 0.5471(14) 0.6247(15) 0.1608(13) 0.245(13) Uiso 0.5 1 d D U P . .
F5E F 0.4818(14) 0.6008(15) 0.1697(12) 0.246(14) Uiso 0.5 1 d D U P . .
F6E F 0.5047(16) 0.5752(13) 0.1247(13) 0.241(13) Uiso 0.5 1 d D U P . .
S1 S 0.4681(4) 0.3341(4) 0.3760(4) 0.172(4) Uani 1 1 d D U . . .
C101 C 0.4415(9) 0.3661(9) 0.3537(8) 0.185(9) Uiso 1 1 d D U . . .
O1 O 0.4342(11) 0.3004(12) 0.3941(12) 0.161(11) Uiso 0.538(13) 1 d D U P B 1
O2 O 0.5008(12) 0.3626(12) 0.4010(11) 0.165(11) Uiso 0.538(13) 1 d D U P B 1
O3 O 0.4907(13) 0.3292(14) 0.3445(10) 0.157(11) Uiso 0.538(13) 1 d D U P B 1
F1 F 0.4735(11) 0.4032(10) 0.3435(12) 0.187(10) Uiso 0.538(13) 1 d D U P B 1
F2 F 0.4161(13) 0.3669(15) 0.3774(10) 0.183(10) Uiso 0.538(13) 1 d D U P B 1
F3 F 0.4257(12) 0.3473(13) 0.3200(9) 0.180(10) Uiso 0.538(13) 1 d D U P B 1
O1' O 0.4603(15) 0.3301(15) 0.4150(9) 0.150(11) Uiso 0.462(13) 1 d D U P B 2
O2' O 0.5103(11) 0.3580(15) 0.3646(15) 0.163(12) Uiso 0.462(13) 1 d D U P B 2
O3' O 0.4432(14) 0.2954(11) 0.3547(12) 0.163(12) Uiso 0.462(13) 1 d D U P B 2
F1' F 0.4505(16) 0.3973(13) 0.3780(12) 0.195(10) Uiso 0.462(13) 1 d D U P B 2
F2' F 0.3995(10) 0.3420(13) 0.3605(13) 0.181(10) Uiso 0.462(13) 1 d D U P B 2
F3' F 0.4482(15) 0.3759(16) 0.3183(9) 0.181(10) Uiso 0.462(13) 1 d D U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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'
F F 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3062 1.3615 '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
O50 Zn1 N5B 114.8(9) . .
O50 Zn1 N1D 128.7(10) . .
N5B Zn1 N1D 116.5(10) . .
O50 Zn1 N6B 92.7(8) . .
N5B Zn1 N6B 77.5(9) . .
N1D Zn1 N6B 98.8(9) . .
O50 Zn1 N2D 95.7(8) . .
N5B Zn1 N2D 97.7(8) . .
N1D Zn1 N2D 76.8(10) . .
N6B Zn1 N2D 171.4(8) . .
O50 Zn2 O51 113.0(9) . .
O50 Zn2 N2E 109.7(10) . .
O51 Zn2 N2E 129.2(9) . .
O50 Zn2 N1E 121.1(10) . .
O51 Zn2 N1E 100.1(9) . .
N2E Zn2 N1E 79.7(11) . .
O51 Zn3 N5D 114.3(9) 7_665 .
O51 Zn3 N1B 118.7(10) 7_665 .
N5D Zn3 N1B 126.9(9) . .
O51 Zn3 N2B 94.1(8) 7_665 .
N5D Zn3 N2B 99.3(9) . .
N1B Zn3 N2B 78.8(9) . .
O51 Zn3 N6D 92.5(8) 7_665 .
N5D Zn3 N6D 74.6(9) . .
N1B Zn3 N6D 101.2(9) . .
N2B Zn3 N6D 172.5(8) . .
O52 Zn4 N3D 111.8(8) . .
O52 Zn4 N3B 108.6(9) . .
N3D Zn4 N3B 139.6(8) . .
O52 Zn4 N4B 94.0(8) . .
N3D Zn4 N4B 99.3(8) . .
N3B Zn4 N4B 76.3(8) . .
O52 Zn4 N4D 96.3(8) . .
N3D Zn4 N4D 77.0(7) . .
N3B Zn4 N4D 100.2(8) . .
N4B Zn4 N4D 169.7(8) . .
O52 Zn5 O52 104.9(10) 7_665 .
O52 Zn5 N3E 129.6(8) 7_665 7_665
O52 Zn5 N3E 107.4(9) . 7_665
O52 Zn5 N3E 107.4(9) 7_665 .
O52 Zn5 N3E 129.6(8) . .
N3E Zn5 N3E 79.5(15) 7_665 .
Zn2 O50 Zn1 137.4(12) . .
Zn2 O50 H50 125.6 . .
Zn1 O50 H50 96.9 . .
Zn3 O51 Zn2 141.3(12) 7_665 .
Zn3 O51 H51 115.5 7_665 .
Zn2 O51 H51 99.1 . .
Zn5 O52 Zn4 143.1(9) . .
Zn5 O52 H52 102.6 . .
Zn4 O52 H52 93.9 . .
C4B O1B C7B 120(3) . .
C33B O2B C36B 115(3) . .
C8B N1B C1B 122(2) . .
C8B N1B Zn3 111(2) . .
C1B N1B Zn3 128(2) . .
C9B N2B C13B 117(2) . .
C9B N2B Zn3 110.8(17) . .
C13B N2B Zn3 132.4(18) . .
C14B N3B C18B 119.1(19) . .
C14B N3B Zn4 126.6(16) . .
C18B N3B Zn4 114.2(15) . .
C19B N4B C23B 115(2) . .
C19B N4B Zn4 117.5(15) . .
C23B N4B Zn4 127.2(16) . .
C24B N5B C28B 118(2) . .
C24B N5B Zn1 125.1(18) . .
C28B N5B Zn1 115.5(16) . .
C29B N6B C30B 123(2) . .
C29B N6B Zn1 109.5(18) . .
C30B N6B Zn1 126.9(18) . .
C6B C1B C2B 119(2) . .
C6B C1B N1B 121(2) . .
C2B C1B N1B 120(3) . .
C3B C2B C1B 122(3) . .
C3B C2B H2B 119.0 . .
C1B C2B H2B 119.0 . .
C2B C3B C4B 118(3) . .
C2B C3B H3B 121.1 . .
C4B C3B H3B 121.1 . .
O1B C4B C5B 114(3) . .
O1B C4B C3B 125(3) . .
C5B C4B C3B 121(2) . .
C6B C5B C4B 120(3) . .
C6B C5B H5B 119.9 . .
C4B C5B H5B 119.9 . .
C5B C6B C1B 120(3) . .
C5B C6B H6B 119.8 . .
C1B C6B H6B 119.8 . .
O1B C7B H7B1 109.5 . .
O1B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
O1B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
N1B C8B C9B 123(3) . .
N1B C8B H8B 118.3 . .
C9B C8B H8B 118.3 . .
N2B C9B C10B 121(2) . .
N2B C9B C8B 116(2) . .
C10B C9B C8B 123(2) . .
C11B C10B C9B 122(2) . .
C11B C10B H10B 119.2 . .
C9B C10B H10B 119.2 . .
C10B C11B C12B 118(2) . .
C10B C11B H11B 121.1 . .
C12B C11B H11B 121.1 . .
C13B C12B C11B 117(2) . .
C13B C12B C15B 122(2) . .
C11B C12B C15B 121(2) . .
N2B C13B C12B 126(2) . .
N2B C13B H13B 117.1 . .
C12B C13B H13B 117.1 . .
N3B C14B C15B 124(2) . .
N3B C14B H14B 118.0 . .
C15B C14B H14B 118.0 . .
C16B C15B C14B 116.6(19) . .
C16B C15B C12B 124.7(19) . .
C14B C15B C12B 118.3(19) . .
C17B C16B C15B 121(2) . .
C17B C16B H16B 119.7 . .
C15B C16B H16B 119.7 . .
C16B C17B C18B 119(2) . .
C16B C17B H17B 120.4 . .
C18B C17B H17B 120.4 . .
N3B C18B C17B 120.3(18) . .
N3B C18B C19B 118.8(18) . .
C17B C18B C19B 120.9(18) . .
N4B C19B C20B 122.4(19) . .
N4B C19B C18B 113.2(18) . .
C20B C19B C18B 124.2(19) . .
C19B C20B C21B 120(2) . .
C19B C20B H20B 120.0 . .
C21B C20B H20B 120.0 . .
C22B C21B C20B 120(2) . .
C22B C21B H21B 120.1 . .
C20B C21B H21B 120.1 . .
C21B C22B C23B 114(2) . .
C21B C22B C25B 123(2) . .
C23B C22B C25B 123(2) . .
N4B C23B C22B 128(2) . .
N4B C23B H23B 115.8 . .
C22B C23B H23B 115.8 . .
N5B C24B C25B 126(2) . .
N5B C24B H24B 117.2 . .
C25B C24B H24B 117.2 . .
C24B C25B C26B 115(2) . .
C24B C25B C22B 123(2) . .
C26B C25B C22B 122(2) . .
C27B C26B C25B 122(2) . .
C27B C26B H26B 119.1 . .
C25B C26B H26B 119.1 . .
C26B C27B C28B 118(2) . .
C26B C27B H27B 120.8 . .
C28B C27B H27B 120.8 . .
N5B C28B C27B 121(2) . .
N5B C28B C29B 113(2) . .
C27B C28B C29B 125(2) . .
N6B C29B C28B 123(2) . .
N6B C29B H29B 118.6 . .
C28B C29B H29B 118.6 . .
C31B C30B C35B 121(2) . .
C31B C30B N6B 123(2) . .
C35B C30B N6B 116(2) . .
C30B C31B C32B 120(3) . .
C30B C31B H31B 120.2 . .
C32B C31B H31B 120.2 . .
C31B C32B C33B 120(3) . .
C31B C32B H32B 119.9 . .
C33B C32B H32B 119.9 . .
O2B C33B C32B 127(3) . .
O2B C33B C34B 112(3) . .
C32B C33B C34B 120(2) . .
C35B C34B C33B 121(3) . .
C35B C34B H34B 119.7 . .
C33B C34B H34B 119.7 . .
C34B C35B C30B 119(2) . .
C34B C35B H35B 120.7 . .
C30B C35B H35B 120.7 . .
O2B C36B H36A 109.5 . .
O2B C36B H36B 109.5 . .
H36A C36B H36B 109.5 . .
O2B C36B H36C 109.5 . .
H36A C36B H36C 109.5 . .
H36B C36B H36C 109.5 . .
C4D O1D C7D 116(3) . .
C33D O2D C36D 119(4) . .
C33D O2D C36A 116(6) . .
C8D N1D C1D 116(2) . .
C8D N1D Zn1 114(2) . .
C1D N1D Zn1 130(2) . .
C13D N2D C9D 118(2) . .
C13D N2D Zn1 131.1(19) . .
C9D N2D Zn1 111.4(17) . .
C14D N3D C18D 120(2) . .
C14D N3D Zn4 125.9(16) . .
C18D N3D Zn4 114.2(15) . .
C23D N4D C19D 117(2) . .
C23D N4D Zn4 126.6(15) . .
C19D N4D Zn4 116.0(15) . .
C24D N5D C28D 112(2) . .
C24D N5D Zn3 127.2(18) . .
C28D N5D Zn3 120.5(18) . .
C29D N6D C30D 126(3) . .
C29D N6D Zn3 109(2) . .
C30D N6D Zn3 124.1(19) . .
C2D C1D C6D 121(3) . .
C2D C1D N1D 123(3) . .
C6D C1D N1D 116(3) . .
C3D C2D C1D 120(3) . .
C3D C2D H2D 120.0 . .
C1D C2D H2D 120.0 . .
C2D C3D C4D 118(3) . .
C2D C3D H3D 121.2 . .
C4D C3D H3D 121.2 . .
O1D C4D C5D 109(3) . .
O1D C4D C3D 127(3) . .
C5D C4D C3D 123(3) . .
C4D C5D C6D 119(3) . .
C4D C5D H5D 120.6 . .
C6D C5D H5D 120.6 . .
C5D C6D C1D 120(3) . .
C5D C6D H6D 120.2 . .
C1D C6D H6D 120.2 . .
O1D C7D H7DA 109.5 . .
O1D C7D H7DB 109.5 . .
H7DA C7D H7DB 109.5 . .
O1D C7D H7DC 109.5 . .
H7DA C7D H7DC 109.5 . .
H7DB C7D H7DC 109.5 . .
N1D C8D C9D 120(3) . .
N1D C8D H8D 120.0 . .
C9D C8D H8D 120.0 . .
N2D C9D C10D 121(2) . .
N2D C9D C8D 116(2) . .
C10D C9D C8D 122(2) . .
C11D C10D C9D 120(2) . .
C11D C10D H10D 120.0 . .
C9D C10D H10D 119.9 . .
C10D C11D C12D 119(2) . .
C10D C11D H11D 120.3 . .
C12D C11D H11D 120.3 . .
C11D C12D C13D 116(2) . .
C11D C12D C15D 124(2) . .
C13D C12D C15D 119(2) . .
N2D C13D C12D 125(2) . .
N2D C13D H13D 117.5 . .
C12D C13D H13D 117.5 . .
N3D C14D C15D 123(2) . .
N3D C14D H14D 118.5 . .
C15D C14D H14D 118.5 . .
C16D C15D C14D 116(2) . .
C16D C15D C12D 127(2) . .
C14D C15D C12D 116.7(19) . .
C17D C16D C15D 122(2) . .
C17D C16D H16D 119.1 . .
C15D C16D H16D 119.1 . .
C16D C17D C18D 118(2) . .
C16D C17D H17D 121.0 . .
C18D C17D H17D 121.0 . .
N3D C18D C17D 121.0(18) . .
N3D C18D C19D 118.7(18) . .
C17D C18D C19D 120.3(18) . .
N4D C19D C20D 122.2(18) . .
N4D C19D C18D 114.1(18) . .
C20D C19D C18D 123.6(18) . .
C21D C20D C19D 118(2) . .
C21D C20D H20D 121.1 . .
C19D C20D H20D 121.1 . .
C20D C21D C22D 122(2) . .
C20D C21D H21D 119.2 . .
C22D C21D H21D 119.2 . .
C23D C22D C21D 114.6(19) . .
C23D C22D C25D 124.8(19) . .
C21D C22D C25D 120.3(18) . .
N4D C23D C22D 126(2) . .
N4D C23D H23D 117.0 . .
C22D C23D H23D 117.0 . .
N5D C24D C25D 130(2) . .
N5D C24D H24D 115.2 . .
C25D C24D H24D 115.2 . .
C24D C25D C26D 114(2) . .
C24D C25D C22D 124(2) . .
C26D C25D C22D 121(2) . .
C27D C26D C25D 121(2) . .
C27D C26D H26D 119.6 . .
C25D C26D H26D 119.6 . .
C26D C27D C28D 117(2) . .
C26D C27D H27D 121.4 . .
C28D C27D H27D 121.4 . .
N5D C28D C27D 126(2) . .
N5D C28D C29D 115(2) . .
C27D C28D C29D 119(2) . .
N6D C29D C28D 120(3) . .
N6D C29D H29D 119.9 . .
C28D C29D H29D 119.9 . .
C31D C30D C35D 119(2) . .
C31D C30D N6D 123(3) . .
C35D C30D N6D 118(3) . .
C32D C31D C30D 121(3) . .
C32D C31D H31D 119.6 . .
C30D C31D H31D 119.6 . .
C31D C32D C33D 120(3) . .
C31D C32D H32D 119.8 . .
C33D C32D H32D 119.8 . .
O2D C33D C32D 122(3) . .
O2D C33D C34D 118(3) . .
C32D C33D C34D 119(3) . .
C33D C34D C35D 121(3) . .
C33D C34D H34D 119.5 . .
C35D C34D H34D 119.5 . .
C34D C35D C30D 120(3) . .
C34D C35D H35D 120.2 . .
C30D C35D H35D 120.2 . .
O2D C36D H36D 109.5 . .
O2D C36D H36E 109.5 . .
H36D C36D H36E 109.5 . .
O2D C36D H36F 109.5 . .
H36D C36D H36F 109.5 . .
H36E C36D H36F 109.5 . .
O2D C36A H36H 109.5 . .
O2D C36A H36I 109.5 . .
H36H C36A H36I 109.5 . .
O2D C36A H36J 109.5 . .
H36H C36A H36J 109.5 . .
H36I C36A H36J 109.5 . .
C4E O1E C7E 117(3) . .
C8E N1E C1E 123(3) . .
C8E N1E Zn2 109(2) . .
C1E N1E Zn2 126(2) . .
C13E N2E C9E 118(3) . .
C13E N2E Zn2 129(2) . .
C9E N2E Zn2 113(2) . .
C14E N3E C18E 117(2) . .
C14E N3E Zn5 128.0(19) . .
C18E N3E Zn5 115.3(19) . .
C2E C1E C6E 117(3) . .
C2E C1E N1E 114(3) . .
C6E C1E N1E 128(3) . .
C3E C2E C1E 124(3) . .
C3E C2E H2E 117.9 . .
C1E C2E H2E 117.9 . .
C4E C3E C2E 119(3) . .
C4E C3E H3E 120.6 . .
C2E C3E H3E 120.6 . .
C5E C4E O1E 120(3) . .
C5E C4E C3E 118(3) . .
O1E C4E C3E 122(3) . .
C4E C5E C6E 124(3) . .
C4E C5E H5E 117.8 . .
C6E C5E H5E 117.8 . .
C1E C6E C5E 118(3) . .
C1E C6E H6E 121.1 . .
C5E C6E H6E 121.1 . .
O1E C7E H7EA 109.5 . .
O1E C7E H7EB 109.5 . .
H7EA C7E H7EB 109.5 . .
O1E C7E H7EC 109.5 . .
H7EA C7E H7EC 109.5 . .
H7EB C7E H7EC 109.5 . .
N1E C8E C9E 124(3) . .
N1E C8E H8E 118.1 . .
C9E C8E H8E 118.1 . .
N2E C9E C10E 121(2) . .
N2E C9E C8E 114(3) . .
C10E C9E C8E 125(3) . .
C11E C10E C9E 119(3) . .
C11E C10E H10E 120.4 . .
C9E C10E H10E 120.4 . .
C12E C11E C10E 121(3) . .
C12E C11E H11E 119.3 . .
C10E C11E H11E 119.3 . .
C11E C12E C13E 115(2) . .
C11E C12E C15E 127(2) . .
C13E C12E C15E 118(2) . .
N2E C13E C12E 126(3) . .
N2E C13E H13E 117.1 . .
C12E C13E H13E 117.1 . .
N3E C14E C15E 127(2) . .
N3E C14E H14E 116.7 . .
C15E C14E H14E 116.7 . .
C16E C15E C14E 116(2) . .
C16E C15E C12E 122(2) . .
C14E C15E C12E 121(2) . .
C15E C16E C17E 118(2) . .
C15E C16E H16E 121.1 . .
C17E C16E H16E 121.1 . .
C16E C17E C18E 123(2) . .
C16E C17E H17E 118.7 . .
C18E C17E H17E 118.7 . .
N3E C18E C17E 120(2) . .
N3E C18E C18E 115.0(14) . 7_665
C17E C18E C18E 125.1(14) . 7_665
O9 S5 O10 118.6(18) . .
O9 S5 N102 106.5(16) . .
O10 S5 N102 109.6(18) . .
O9 S5 C5A 104.8(17) . .
O10 S5 C5A 108.7(17) . .
N102 S5 C5A 108.2(16) . .
O11 S6 O12 115(2) . .
O11 S6 N102 113.5(18) . .
O12 S6 N102 112.9(19) . .
O11 S6 C6A 103.8(18) . .
O12 S6 C6A 103.2(19) . .
N102 S6 C6A 107.2(17) . .
S6 N102 S5 128.1(19) . .
F3C C5A F2C 114(3) . .
F3C C5A F1C 108(3) . .
F2C C5A F1C 111(3) . .
F3C C5A S5 111(2) . .
F2C C5A S5 105(2) . .
F1C C5A S5 106(2) . .
F5C C6A F6C 98(3) . .
F5C C6A F4C 101(3) . .
F6C C6A F4C 123(3) . .
F5C C6A S6 107(2) . .
F6C C6A S6 110(2) . .
F4C C6A S6 114(2) . .
O17 S9 O18 118(3) . .
O17 S9 N104 112(2) . .
O18 S9 N104 100(2) . .
O17 S9 C9A 105(2) . .
O18 S9 C9A 105(2) . .
N104 S9 C9A 118(2) . .
O19 S10 O20 132(3) . .
O19 S10 N104 111(3) . .
O20 S10 N104 105(3) . .
O19 S10 C10A 108(2) . .
O20 S10 C10A 95(2) . .
N104 S10 C10A 101(2) . .
S9 N104 S10 121(2) . .
F1E C9A F3E 105(3) . .
F1E C9A F2E 106(3) . .
F3E C9A F2E 108(3) . .
F1E C9A S9 112(3) . .
F3E C9A S9 114(3) . .
F2E C9A S9 111(3) . .
F6E C10A F5E 114(3) . .
F6E C10A F4E 107(4) . .
F5E C10A F4E 106(3) . .
F6E C10A S10 113(3) . .
F5E C10A S10 114(3) . .
F4E C10A S10 103(3) . .
O1' S1 O2' 117(3) . .
O1 S1 O2 115(2) . .
O1 S1 O3 123(2) . .
O2 S1 O3 104(2) . .
O1' S1 O3' 114(2) . .
O2' S1 O3' 115(3) . .
O1' S1 C101 108.0(19) . .
O1 S1 C101 102.5(18) . .
O2' S1 C101 103(2) . .
O2 S1 C101 106.5(19) . .
O3 S1 C101 104.3(17) . .
O3' S1 C101 96.8(19) . .
F2 C101 F1 116(3) . .
F3' C101 F1' 117(3) . .
F2 C101 F3 117(3) . .
F1 C101 F3 103(3) . .
F3' C101 F2' 110(3) . .
F1' C101 F2' 99(3) . .
F2 C101 S1 110(2) . .
F3' C101 S1 117(2) . .
F1 C101 S1 105(2) . .
F1' C101 S1 105(2) . .
F3 C101 S1 105(2) . .
F2' C101 S1 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O50 1.93(2) .
Zn1 N5B 2.08(2) .
Zn1 N1D 2.15(3) .
Zn1 N6B 2.21(2) .
Zn1 N2D 2.23(2) .
Zn2 O50 1.88(2) .
Zn2 O51 1.966(19) .
Zn2 N2E 2.08(3) .
Zn2 N1E 2.14(3) .
Zn3 O51 1.849(19) 7_665
Zn3 N5D 2.03(2) .
Zn3 N1B 2.17(3) .
Zn3 N2B 2.19(2) .
Zn3 N6D 2.37(3) .
Zn4 O52 1.937(19) .
Zn4 N3D 2.15(2) .
Zn4 N3B 2.16(2) .
Zn4 N4B 2.16(2) .
Zn4 N4D 2.17(2) .
Zn5 O52 1.79(2) 7_665
Zn5 O52 1.79(2) .
Zn5 N3E 2.08(2) 7_665
Zn5 N3E 2.08(2) .
O50 H50 0.8900 .
O51 Zn3 1.849(19) 7_665
O51 H51 0.8903 .
O52 H52 0.8903 .
O1B C4B 1.364(16) .
O1B C7B 1.43(2) .
O2B C33B 1.374(15) .
O2B C36B 1.45(2) .
N1B C8B 1.27(2) .
N1B C1B 1.434(15) .
N2B C9B 1.344(12) .
N2B C13B 1.347(15) .
N3B C14B 1.327(15) .
N3B C18B 1.348(11) .
N4B C19B 1.343(12) .
N4B C23B 1.343(15) .
N5B C24B 1.336(15) .
N5B C28B 1.349(12) .
N6B C29B 1.26(2) .
N6B C30B 1.411(15) .
C1B C6B 1.390(17) .
C1B C2B 1.399(17) .
C2B C3B 1.390(15) .
C2B H2B 0.9500 .
C3B C4B 1.397(18) .
C3B H3B 0.9500 .
C4B C5B 1.395(18) .
C5B C6B 1.380(15) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B C9B 1.470(13) .
C8B H8B 0.9500 .
C9B C10B 1.386(16) .
C10B C11B 1.385(14) .
C10B H10B 0.9500 .
C11B C12B 1.395(15) .
C11B H11B 0.9500 .
C12B C13B 1.386(15) .
C12B C15B 1.487(19) .
C13B H13B 0.9500 .
C14B C15B 1.385(14) .
C14B H14B 0.9500 .
C15B C16B 1.378(14) .
C16B C17B 1.373(13) .
C16B H16B 0.9500 .
C17B C18B 1.396(14) .
C17B H17B 0.9500 .
C18B C19B 1.485(9) .
C19B C20B 1.386(15) .
C20B C21B 1.394(14) .
C20B H20B 0.9500 .
C21B C22B 1.388(15) .
C21B H21B 0.9500 .
C22B C23B 1.390(15) .
C22B C25B 1.476(19) .
C23B H23B 0.9500 .
C24B C25B 1.386(15) .
C24B H24B 0.9500 .
C25B C26B 1.393(15) .
C26B C27B 1.383(14) .
C26B H26B 0.9500 .
C27B C28B 1.389(16) .
C27B H27B 0.9500 .
C28B C29B 1.464(13) .
C29B H29B 0.9500 .
C30B C31B 1.378(17) .
C30B C35B 1.391(17) .
C31B C32B 1.378(15) .
C31B H31B 0.9500 .
C32B C33B 1.379(18) .
C32B H32B 0.9500 .
C33B C34B 1.385(18) .
C34B C35B 1.380(14) .
C34B H34B 0.9500 .
C35B H35B 0.9500 .
C36B H36A 0.9800 .
C36B H36B 0.9800 .
C36B H36C 0.9800 .
O1D C4D 1.369(16) .
O1D C7D 1.42(2) .
O2D C33D 1.368(16) .
O2D C36D 1.44(3) .
O2D C36A 1.46(4) .
N1D C8D 1.31(2) .
N1D C1D 1.427(16) .
N2D C13D 1.340(15) .
N2D C9D 1.346(12) .
N3D C14D 1.327(15) .
N3D C18D 1.348(11) .
N4D C23D 1.335(15) .
N4D C19D 1.343(11) .
N5D C24D 1.338(15) .
N5D C28D 1.347(12) .
N6D C29D 1.26(2) .
N6D C30D 1.416(16) .
C1D C2D 1.394(17) .
C1D C6D 1.396(17) .
C2D C3D 1.389(15) .
C2D H2D 0.9500 .
C3D C4D 1.389(19) .
C3D H3D 0.9500 .
C4D C5D 1.372(19) .
C5D C6D 1.381(15) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C7D H7DA 0.9800 .
C7D H7DB 0.9800 .
C7D H7DC 0.9800 .
C8D C9D 1.466(13) .
C8D H8D 0.9500 .
C9D C10D 1.389(16) .
C10D C11D 1.381(15) .
C10D H10D 0.9500 .
C11D C12D 1.388(15) .
C11D H11D 0.9500 .
C12D C13D 1.388(15) .
C12D C15D 1.492(19) .
C13D H13D 0.9500 .
C14D C15D 1.387(15) .
C14D H14D 0.9500 .
C15D C16D 1.387(15) .
C16D C17D 1.376(14) .
C16D H16D 0.9500 .
C17D C18D 1.385(15) .
C17D H17D 0.9500 .
C18D C19D 1.491(9) .
C19D C20D 1.396(15) .
C20D C21D 1.383(14) .
C20D H20D 0.9500 .
C21D C22D 1.401(15) .
C21D H21D 0.9500 .
C22D C23D 1.383(15) .
C22D C25D 1.466(19) .
C23D H23D 0.9500 .
C24D C25D 1.379(15) .
C24D H24D 0.9500 .
C25D C26D 1.394(15) .
C26D C27D 1.381(14) .
C26D H26D 0.9500 .
C27D C28D 1.393(16) .
C27D H27D 0.9500 .
C28D C29D 1.469(13) .
C29D H29D 0.9500 .
C30D C31D 1.388(17) .
C30D C35D 1.397(17) .
C31D C32D 1.374(15) .
C31D H31D 0.9500 .
C32D C33D 1.378(18) .
C32D H32D 0.9500 .
C33D C34D 1.380(19) .
C34D C35D 1.382(15) .
C34D H34D 0.9500 .
C35D H35D 0.9500 .
C36D H36D 0.9800 .
C36D H36E 0.9800 .
C36D H36F 0.9800 .
C36A H36H 0.9800 .
C36A H36I 0.9800 .
C36A H36J 0.9800 .
O1E C4E 1.370(16) .
O1E C7E 1.41(2) .
N1E C8E 1.24(2) .
N1E C1E 1.415(16) .
N2E C13E 1.338(16) .
N2E C9E 1.345(12) .
N3E C14E 1.336(15) .
N3E C18E 1.345(12) .
C1E C2E 1.385(17) .
C1E C6E 1.387(17) .
C2E C3E 1.374(15) .
C2E H2E 0.9500 .
C3E C4E 1.371(19) .
C3E H3E 0.9500 .
C4E C5E 1.369(19) .
C5E C6E 1.389(15) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C7E H7EA 0.9800 .
C7E H7EB 0.9800 .
C7E H7EC 0.9800 .
C8E C9E 1.466(13) .
C8E H8E 0.9500 .
C9E C10E 1.391(17) .
C10E C11E 1.387(15) .
C10E H10E 0.9500 .
C11E C12E 1.384(16) .
C11E H11E 0.9500 .
C12E C13E 1.392(16) .
C12E C15E 1.48(2) .
C13E H13E 0.9500 .
C14E C15E 1.387(14) .
C14E H14E 0.9500 .
C15E C16E 1.377(14) .
C16E C17E 1.381(14) .
C16E H16E 0.9500 .
C17E C18E 1.386(14) .
C17E H17E 0.9500 .
C18E C18E 1.53(5) 7_665
S5 O9 1.439(16) .
S5 O10 1.440(16) .
S5 N102 1.616(17) .
S5 C5A 1.827(14) .
S6 O11 1.428(17) .
S6 O12 1.448(17) .
S6 N102 1.605(17) .
S6 C6A 1.815(15) .
C5A F3C 1.29(2) .
C5A F2C 1.32(2) .
C5A F1C 1.33(3) .
C6A F5C 1.31(3) .
C6A F6C 1.31(3) .
C6A F4C 1.32(3) .
S9 O17 1.435(18) .
S9 O18 1.439(18) .
S9 N104 1.620(18) .
S9 C9A 1.822(15) .
S10 O19 1.407(18) .
S10 O20 1.424(18) .
S10 N104 1.638(18) .
S10 C10A 1.844(15) .
C9A F1E 1.32(3) .
C9A F3E 1.32(3) .
C9A F2E 1.34(3) .
C10A F6E 1.31(3) .
C10A F5E 1.33(3) .
C10A F4E 1.34(3) .
S1 O1' 1.39(3) .
S1 O1 1.40(3) .
S1 O2' 1.41(3) .
S1 O2 1.43(3) .
S1 O3 1.45(3) .
S1 O3' 1.46(3) .
S1 C101 2.03(2) .
C101 F2 1.26(2) .
C101 F3' 1.29(2) .
C101 F1 1.33(2) .
C101 F1' 1.33(3) .
C101 F3 1.35(2) .
C101 F2' 1.37(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O51 Zn2 O50 Zn1 158.6(14) . .
N2E Zn2 O50 Zn1 7.0(19) . .
N1E Zn2 O50 Zn1 -82.7(18) . .
O52 Zn5 O52 Zn4 176(3) 7_665 .
N3E Zn5 O52 Zn4 35(2) 7_665 .
N3E Zn5 O52 Zn4 -55(3) . .
C8B N1B C1B C6B -48(3) . .
Zn3 N1B C1B C6B 135(2) . .
C8B N1B C1B C2B 133(3) . .
Zn3 N1B C1B C2B -44(3) . .
C6B C1B C2B C3B -3(3) . .
N1B C1B C2B C3B 176(3) . .
C1B C2B C3B C4B 1(3) . .
C7B O1B C4B C5B -178(3) . .
C7B O1B C4B C3B 0(4) . .
C2B C3B C4B O1B -175(3) . .
C2B C3B C4B C5B 2(2) . .
O1B C4B C5B C6B 175(3) . .
C3B C4B C5B C6B -3(3) . .
C4B C5B C6B C1B 0(3) . .
C2B C1B C6B C5B 3(3) . .
N1B C1B C6B C5B -176(3) . .
C1B N1B C8B C9B -178(2) . .
Zn3 N1B C8B C9B 0(3) . .
C13B N2B C9B C10B 1(2) . .
Zn3 N2B C9B C10B -178.9(15) . .
C13B N2B C9B C8B 178.4(19) . .
Zn3 N2B C9B C8B -1.4(18) . .
N1B C8B C9B N2B 1(3) . .
N1B C8B C9B C10B 179(2) . .
N2B C9B C10B C11B 2(2) . .
C8B C9B C10B C11B -175(2) . .
C9B C10B C11B C12B -2(3) . .
C10B C11B C12B C13B 0(2) . .
C10B C11B C12B C15B 175(2) . .
C9B N2B C13B C12B -3(2) . .
Zn3 N2B C13B C12B 176.3(16) . .
C11B C12B C13B N2B 3(2) . .
C15B C12B C13B N2B -172(2) . .
C18B N3B C14B C15B 1(3) . .
Zn4 N3B C14B C15B -178.9(16) . .
N3B C14B C15B C16B 2(2) . .
N3B C14B C15B C12B -172(2) . .
C13B C12B C15B C16B -139(2) . .
C11B C12B C15B C16B 46(3) . .
C13B C12B C15B C14B 35(2) . .
C11B C12B C15B C14B -140(2) . .
C14B C15B C16B C17B -3(2) . .
C12B C15B C16B C17B 171(2) . .
C15B C16B C17B C18B 2(3) . .
C14B N3B C18B C17B -3(2) . .
Zn4 N3B C18B C17B 177.4(15) . .
C14B N3B C18B C19B 178.8(19) . .
Zn4 N3B C18B C19B -1.2(19) . .
C16B C17B C18B N3B 1(2) . .
C16B C17B C18B C19B 180(2) . .
C23B N4B C19B C20B 1(2) . .
Zn4 N4B C19B C20B 174.1(16) . .
C23B N4B C19B C18B -174.6(19) . .
Zn4 N4B C19B C18B -1.2(19) . .
N3B C18B C19B N4B 2(2) . .
C17B C18B C19B N4B -176.9(18) . .
N3B C18B C19B C20B -173.7(19) . .
C17B C18B C19B C20B 8(3) . .
N4B C19B C20B C21B -3(2) . .
C18B C19B C20B C21B 172(2) . .
C19B C20B C21B C22B 2(3) . .
C20B C21B C22B C23B 2(2) . .
C20B C21B C22B C25B 179(2) . .
C19B N4B C23B C22B 3(3) . .
Zn4 N4B C23B C22B -169.2(17) . .
C21B C22B C23B N4B -5(2) . .
C25B C22B C23B N4B 178(2) . .
C28B N5B C24B C25B 1(3) . .
Zn1 N5B C24B C25B -165.9(18) . .
N5B C24B C25B C26B -2(2) . .
N5B C24B C25B C22B -175(2) . .
C21B C22B C25B C24B -155(2) . .
C23B C22B C25B C24B 22(2) . .
C21B C22B C25B C26B 33(3) . .
C23B C22B C25B C26B -150(2) . .
C24B C25B C26B C27B 2(2) . .
C22B C25B C26B C27B 174(2) . .
C25B C26B C27B C28B -1(3) . .
C24B N5B C28B C27B 1(2) . .
Zn1 N5B C28B C27B 168.7(16) . .
C24B N5B C28B C29B -179(2) . .
Zn1 N5B C28B C29B -10.7(19) . .
C26B C27B C28B N5B -1(2) . .
C26B C27B C28B C29B 179(2) . .
C30B N6B C29B C28B -167.0(19) . .
Zn1 N6B C29B C28B 6(3) . .
N5B C28B C29B N6B 3(3) . .
C27B C28B C29B N6B -177(2) . .
C29B N6B C30B C31B 13(3) . .
Zn1 N6B C30B C31B -158.0(16) . .
C29B N6B C30B C35B -166(2) . .
Zn1 N6B C30B C35B 23(2) . .
C35B C30B C31B C32B 0(2) . .
N6B C30B C31B C32B -179(2) . .
C30B C31B C32B C33B 0(3) . .
C36B O2B C33B C32B 2(3) . .
C36B O2B C33B C34B -173(2) . .
C31B C32B C33B O2B -175(2) . .
C31B C32B C33B C34B 1(2) . .
O2B C33B C34B C35B 175.9(19) . .
C32B C33B C34B C35B 0(2) . .
C33B C34B C35B C30B -1(2) . .
C31B C30B C35B C34B 1(2) . .
N6B C30B C35B C34B -179.8(18) . .
C8D N1D C1D C2D 129(3) . .
Zn1 N1D C1D C2D -54(3) . .
C8D N1D C1D C6D -48(3) . .
Zn1 N1D C1D C6D 129(2) . .
C6D C1D C2D C3D 2(2) . .
N1D C1D C2D C3D -175(2) . .
C1D C2D C3D C4D -1(3) . .
C7D O1D C4D C5D 179(3) . .
C7D O1D C4D C3D -2(4) . .
C2D C3D C4D O1D -180(3) . .
C2D C3D C4D C5D 0(3) . .
O1D C4D C5D C6D -180(2) . .
C3D C4D C5D C6D 1(3) . .
C4D C5D C6D C1D 0(3) . .
C2D C1D C6D C5D -2(3) . .
N1D C1D C6D C5D 175(2) . .
C1D N1D C8D C9D -177(2) . .
Zn1 N1D C8D C9D 6(3) . .
C13D N2D C9D C10D -6(2) . .
Zn1 N2D C9D C10D 174.0(15) . .
C13D N2D C9D C8D 168(2) . .
Zn1 N2D C9D C8D -11.3(19) . .
N1D C8D C9D N2D 4(3) . .
N1D C8D C9D C10D 179(2) . .
N2D C9D C10D C11D 5(2) . .
C8D C9D C10D C11D -169(2) . .
C9D C10D C11D C12D 1(3) . .
C10D C11D C12D C13D -5(2) . .
C10D C11D C12D C15D 172(2) . .
C9D N2D C13D C12D 2(3) . .
Zn1 N2D C13D C12D -178.4(16) . .
C11D C12D C13D N2D 4(2) . .
C15D C12D C13D N2D -174(2) . .
C18D N3D C14D C15D 0(3) . .
Zn4 N3D C14D C15D 178.3(15) . .
N3D C14D C15D C16D 2(2) . .
N3D C14D C15D C12D -177(2) . .
C11D C12D C15D C16D 47(3) . .
C13D C12D C15D C16D -135(2) . .
C11D C12D C15D C14D -134(2) . .
C13D C12D C15D C14D 43(2) . .
C14D C15D C16D C17D -3(2) . .
C12D C15D C16D C17D 176(2) . .
C15D C16D C17D C18D 2(3) . .
C14D N3D C18D C17D -1(2) . .
Zn4 N3D C18D C17D -179.6(15) . .
C14D N3D C18D C19D 178.2(19) . .
Zn4 N3D C18D C19D 0.0(18) . .
C16D C17D C18D N3D 0(2) . .
C16D C17D C18D C19D -179(2) . .
C23D N4D C19D C20D 4(2) . .
Zn4 N4D C19D C20D -177.3(16) . .
C23D N4D C19D C18D -175.0(19) . .
Zn4 N4D C19D C18D 3.5(18) . .
N3D C18D C19D N4D -2(2) . .
C17D C18D C19D N4D 177.3(17) . .
N3D C18D C19D C20D 178.5(19) . .
C17D C18D C19D C20D -2(2) . .
N4D C19D C20D C21D -5(2) . .
C18D C19D C20D C21D 174(2) . .
C19D C20D C21D C22D 2(3) . .
C20D C21D C22D C23D 2(2) . .
C20D C21D C22D C25D 176(2) . .
C19D N4D C23D C22D 0(3) . .
Zn4 N4D C23D C22D -178.1(15) . .
C21D C22D C23D N4D -3(2) . .
C25D C22D C23D N4D -177(2) . .
C28D N5D C24D C25D 3(3) . .
Zn3 N5D C24D C25D 176.0(16) . .
N5D C24D C25D C26D -2(2) . .
N5D C24D C25D C22D -174(2) . .
C23D C22D C25D C24D 30(2) . .
C21D C22D C25D C24D -143.0(19) . .
C23D C22D C25D C26D -141.4(19) . .
C21D C22D C25D C26D 45(2) . .
C24D C25D C26D C27D 0(2) . .
C22D C25D C26D C27D 172.2(19) . .
C25D C26D C27D C28D 1(2) . .
C24D N5D C28D C27D -2(2) . .
Zn3 N5D C28D C27D -176.0(15) . .
C24D N5D C28D C29D 175.3(18) . .
Zn3 N5D C28D C29D 2(2) . .
C26D C27D C28D N5D 1(2) . .
C26D C27D C28D C29D -176.7(19) . .
C30D N6D C29D C28D 175(2) . .
Zn3 N6D C29D C28D 5(3) . .
N5D C28D C29D N6D -5(3) . .
C27D C28D C29D N6D 173(2) . .
C29D N6D C30D C31D 170(2) . .
Zn3 N6D C30D C31D -21(3) . .
C29D N6D C30D C35D -16(3) . .
Zn3 N6D C30D C35D 153(2) . .
C35D C30D C31D C32D 0(3) . .
N6D C30D C31D C32D 174(3) . .
C30D C31D C32D C33D 0(3) . .
C36D O2D C33D C32D 2(4) . .
C36A O2D C33D C32D -162(6) . .
C36D O2D C33D C34D -178(4) . .
C36A O2D C33D C34D 18(6) . .
C31D C32D C33D O2D 179(3) . .
C31D C32D C33D C34D -1(3) . .
O2D C33D C34D C35D -179(3) . .
C32D C33D C34D C35D 1(3) . .
C33D C34D C35D C30D -1(3) . .
C31D C30D C35D C34D 0(3) . .
N6D C30D C35D C34D -174(3) . .
C8E N1E C1E C2E -152(3) . .
Zn2 N1E C1E C2E 16(3) . .
C8E N1E C1E C6E 28(4) . .
Zn2 N1E C1E C6E -163.9(19) . .
C6E C1E C2E C3E 0(3) . .
N1E C1E C2E C3E 180(2) . .
C1E C2E C3E C4E 1(3) . .
C7E O1E C4E C5E -14(4) . .
C7E O1E C4E C3E 172(3) . .
C2E C3E C4E C5E -2(2) . .
C2E C3E C4E O1E 172(3) . .
O1E C4E C5E C6E -172(3) . .
C3E C4E C5E C6E 2(3) . .
C2E C1E C6E C5E 1(2) . .
N1E C1E C6E C5E -180(3) . .
C4E C5E C6E C1E -2(3) . .
C1E N1E C8E C9E 174(2) . .
Zn2 N1E C8E C9E 4(4) . .
C13E N2E C9E C10E -1(2) . .
Zn2 N2E C9E C10E 176.8(17) . .
C13E N2E C9E C8E 177(2) . .
Zn2 N2E C9E C8E -5(2) . .
N1E C8E C9E N2E 1(4) . .
N1E C8E C9E C10E 179(3) . .
N2E C9E C10E C11E 3(2) . .
C8E C9E C10E C11E -175(3) . .
C9E C10E C11E C12E -2(3) . .
C10E C11E C12E C13E 0(2) . .
C10E C11E C12E C15E 179(3) . .
C9E N2E C13E C12E -1(3) . .
Zn2 N2E C13E C12E -178.8(19) . .
C11E C12E C13E N2E 2(3) . .
C15E C12E C13E N2E -177(2) . .
C18E N3E C14E C15E -1(3) . .
Zn5 N3E C14E C15E 179.6(17) . .
N3E C14E C15E C16E 4(3) . .
N3E C14E C15E C12E -173(3) . .
C11E C12E C15E C16E 37(3) . .
C13E C12E C15E C16E -145(2) . .
C11E C12E C15E C14E -147(2) . .
C13E C12E C15E C14E 32(3) . .
C14E C15E C16E C17E -3(2) . .
C12E C15E C16E C17E 174(2) . .
C15E C16E C17E C18E 1(3) . .
C14E N3E C18E C17E -2(3) . .
Zn5 N3E C18E C17E 177.9(18) . .
C14E N3E C18E C18E 180(3) . 7_665
Zn5 N3E C18E C18E -1(4) . 7_665
C16E C17E C18E N3E 2(3) . .
C16E C17E C18E C18E -180(4) . 7_665
O11 S6 N102 S5 155(3) . .
O12 S6 N102 S5 22(3) . .
C6A S6 N102 S5 -91(3) . .
O9 S5 N102 S6 168(3) . .
O10 S5 N102 S6 39(3) . .
C5A S5 N102 S6 -80(3) . .
O9 S5 C5A F3C 171(3) . .
O10 S5 C5A F3C -61(3) . .
N102 S5 C5A F3C 57(3) . .
O9 S5 C5A F2C -65(3) . .
O10 S5 C5A F2C 63(3) . .
N102 S5 C5A F2C -178(2) . .
O9 S5 C5A F1C 53(3) . .
O10 S5 C5A F1C -179(2) . .
N102 S5 C5A F1C -60(3) . .
O11 S6 C6A F5C 73(3) . .
O12 S6 C6A F5C -167(3) . .
N102 S6 C6A F5C -47(3) . .
O11 S6 C6A F6C 179(3) . .
O12 S6 C6A F6C -61(3) . .
N102 S6 C6A F6C 58(3) . .
O11 S6 C6A F4C -38(4) . .
O12 S6 C6A F4C 82(3) . .
N102 S6 C6A F4C -158(3) . .
O17 S9 N104 S10 -19(4) . .
O18 S9 N104 S10 -144(3) . .
C9A S9 N104 S10 103(3) . .
O19 S10 N104 S9 112(4) . .
O20 S10 N104 S9 -36(4) . .
C10A S10 N104 S9 -134(3) . .
O17 S9 C9A F1E -51(4) . .
O18 S9 C9A F1E 74(4) . .
N104 S9 C9A F1E -176(3) . .
O17 S9 C9A F3E 68(4) . .
O18 S9 C9A F3E -167(4) . .
N104 S9 C9A F3E -57(4) . .
O17 S9 C9A F2E -168(4) . .
O18 S9 C9A F2E -44(4) . .
N104 S9 C9A F2E 66(4) . .
O19 S10 C10A F6E 59(4) . .
O20 S10 C10A F6E -164(4) . .
N104 S10 C10A F6E -58(4) . .
O19 S10 C10A F5E -73(4) . .
O20 S10 C10A F5E 64(4) . .
N104 S10 C10A F5E 171(4) . .
O19 S10 C10A F4E 173(4) . .
O20 S10 C10A F4E -50(4) . .
N104 S10 C10A F4E 57(3) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.015 -0.006 0.000 13995 6766 ' '
