#------------------------------------------------------------------------------
#$Date: 2016-03-04 11:39:05 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177405 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/48/4124880.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_4124880
loop_
_publ_author_name
'Mosquera, Jesús'
'Ronson, Tanya K.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Subcomponent Flexibility Enables Conversion between D4-Symmetric
 Cd(II)8L8 and T-Symmetric Cd(II)4L4 Assemblies.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1812
_journal_page_last               1815
_journal_paper_doi               10.1021/jacs.5b12955
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C176 H168 N24 O12 Zn4, 8(C F3 O3 S), 3(C2 H3 N)'
_chemical_formula_sum            'C190 H177 F24 N27 O36 S8 Zn4'
_chemical_formula_weight         4388.54
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   27.0460(5)
_cell_length_b                   27.0460(5)
_cell_length_c                   37.5383(9)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      100.048
_cell_measurement_theta_min      6.034
_cell_volume                     23780.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            76108
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        50.517
_diffrn_reflns_theta_max         50.517
_diffrn_reflns_theta_min         2.223
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             9032
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1713
_refine_ls_number_reflns         16607
_refine_ls_number_restraints     3389
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0617
_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)+(0.1096P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1711
_reflns_Friedel_coverage         0.961
_reflns_friedel_fraction_full    0.998
_reflns_friedel_fraction_max     0.998
_reflns_number_gt                12110
_reflns_number_total             16607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b12955_si_002.cif
_cod_data_source_block           jnb17_sqd
_cod_depositor_comments
'Adding full bibliography for 4124879--4124880.cif.'
_cod_original_cell_volume        23780.0(10)
_cod_database_code               4124880
_shelx_shelxl_version_number     2014/7
_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   0.757
_shelx_estimated_absorpt_t_max   0.947
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6667 0.3333 0.68666(8) 0.0430(7) Uani 1 3 d S T P . .
Zn2 Zn 0.54366(6) 0.49881(6) 0.42967(6) 0.0462(4) Uani 1 1 d . . . . .
Zn3 Zn 0.70881(6) 0.88625(7) 0.57646(6) 0.0558(5) Uani 1 1 d . . . . .
Zn4 Zn 1.0000 1.0000 0.32341(8) 0.0492(7) Uani 1 3 d S T P . .
O1B O 0.4999(3) 0.2108(3) 0.5836(2) 0.050(2) Uani 1 1 d D U . . .
O2B O 0.4921(3) 0.3481(3) 0.5437(2) 0.053(2) Uani 1 1 d D U . . .
O3B O 0.4447(3) 0.2052(3) 0.4819(2) 0.0444(18) Uani 1 1 d D U . . .
N1B N 0.6682(4) 0.2611(4) 0.7110(2) 0.045(2) Uani 1 1 d D U . . .
N2B N 0.6061(4) 0.2615(4) 0.6549(2) 0.042(2) Uani 1 1 d D U . . .
N3B N 0.5494(4) 0.5684(4) 0.4595(3) 0.046(2) Uani 1 1 d D U . . .
N4B N 0.5319(3) 0.4684(4) 0.4844(2) 0.040(2) Uani 1 1 d D U . . .
N5B N 0.4574(4) 0.0288(4) 0.3797(2) 0.048(2) Uani 1 1 d D U . . .
N6B N 0.4658(4) 0.1023(3) 0.4320(3) 0.045(2) Uani 1 1 d D U . . .
C1B C 0.7105(5) 0.2676(5) 0.7359(3) 0.053(3) Uani 1 1 d D U . . .
C2B C 0.7527(5) 0.2555(6) 0.7247(4) 0.074(4) Uani 1 1 d D U . . .
H2B H 0.7518 0.2421 0.7012 0.089 Uiso 1 1 calc R U . . .
C3B C 0.7959(6) 0.2632(8) 0.7480(4) 0.097(5) Uani 1 1 d D U . . .
H3B H 0.8247 0.2553 0.7402 0.116 Uiso 1 1 calc R U . . .
C4B C 0.7974(6) 0.2827(7) 0.7834(4) 0.077(4) Uani 1 1 d D U . . .
C5B C 0.7522(6) 0.2894(6) 0.7930(4) 0.075(4) Uani 1 1 d D U . . .
H5B H 0.7502 0.3000 0.8168 0.090 Uiso 1 1 calc R U . . .
C6B C 0.7098(5) 0.2815(6) 0.7696(3) 0.064(3) Uani 1 1 d D U . . .
H6B H 0.6792 0.2861 0.7778 0.077 Uiso 1 1 calc R U . . .
C7B C 0.8432(6) 0.2945(7) 0.8079(4) 0.101(5) Uani 1 1 d D U . . .
H7B1 H 0.8413 0.2586 0.8147 0.152 Uiso 1 1 calc R U . . .
H7B2 H 0.8393 0.3133 0.8292 0.152 Uiso 1 1 calc R U . . .
H7B3 H 0.8799 0.3196 0.7964 0.152 Uiso 1 1 calc R U . . .
C8B C 0.6383(4) 0.2141(5) 0.6945(3) 0.042(3) Uani 1 1 d D U . . .
H8B H 0.6410 0.1814 0.7005 0.050 Uiso 1 1 calc R U . . .
C9B C 0.5993(4) 0.2109(4) 0.6658(3) 0.045(3) Uani 1 1 d D U . . .
C10B C 0.5634(5) 0.1611(5) 0.6494(3) 0.055(3) Uani 1 1 d D U . . .
H10B H 0.5619 0.1267 0.6567 0.066 Uiso 1 1 calc R U . . .
C11B C 0.5279(5) 0.1606(5) 0.6212(3) 0.052(3) Uani 1 1 d D U . . .
H11B H 0.5010 0.1259 0.6101 0.062 Uiso 1 1 calc R U . . .
C12B C 0.5340(5) 0.2117(4) 0.6106(3) 0.043(3) Uani 1 1 d D U . . .
C13B C 0.5737(4) 0.2627(4) 0.6282(3) 0.043(3) Uani 1 1 d D U . . .
H13B H 0.5774 0.2981 0.6210 0.052 Uiso 1 1 calc R U . . .
C14B C 0.5103(5) 0.2656(4) 0.5697(3) 0.049(3) Uani 1 1 d D U . . .
H14A H 0.5503 0.2890 0.5616 0.058 Uiso 1 1 calc R U . . .
H14B H 0.5028 0.2870 0.5883 0.058 Uiso 1 1 calc R U . . .
C15B C 0.5553(4) 0.6202(4) 0.4441(3) 0.048(3) Uani 1 1 d D U . . .
C16B C 0.5073(5) 0.6256(5) 0.4404(4) 0.063(4) Uani 1 1 d D U . . .
H16B H 0.4718 0.5971 0.4500 0.076 Uiso 1 1 calc R U . . .
C17B C 0.5106(5) 0.6729(5) 0.4226(4) 0.074(4) Uani 1 1 d D U . . .
H17B H 0.4773 0.6757 0.4195 0.089 Uiso 1 1 calc R U . . .
C18B C 0.5632(5) 0.7157(5) 0.4095(4) 0.063(3) Uani 1 1 d D U . . .
C19B C 0.6101(5) 0.7082(5) 0.4130(4) 0.073(4) Uani 1 1 d D U . . .
H19B H 0.6460 0.7369 0.4042 0.087 Uiso 1 1 calc R U . . .
C20B C 0.6059(5) 0.6603(5) 0.4289(4) 0.070(4) Uani 1 1 d D U . . .
H20B H 0.6381 0.6551 0.4294 0.084 Uiso 1 1 calc R U . . .
C21B C 0.5682(7) 0.7670(6) 0.3908(5) 0.102(5) Uani 1 1 d D U . . .
H21A H 0.5936 0.8015 0.4044 0.153 Uiso 1 1 calc R U . . .
H21B H 0.5303 0.7633 0.3889 0.153 Uiso 1 1 calc R U . . .
H21C H 0.5839 0.7697 0.3669 0.153 Uiso 1 1 calc R U . . .
C22B C 0.5416(5) 0.5595(4) 0.4926(3) 0.048(3) Uani 1 1 d D U . . .
H22B H 0.5427 0.5882 0.5077 0.057 Uiso 1 1 calc R U . . .
C23B C 0.5308(4) 0.5053(4) 0.5077(3) 0.040(2) Uani 1 1 d D U . . .
C24B C 0.5182(5) 0.4922(5) 0.5431(3) 0.053(3) Uani 1 1 d D U . . .
H24B H 0.5175 0.5193 0.5589 0.064 Uiso 1 1 calc R U . . .
C25B C 0.5065(5) 0.4387(4) 0.5559(3) 0.052(3) Uani 1 1 d D U . . .
H25B H 0.4992 0.4290 0.5804 0.062 Uiso 1 1 calc R U . . .
C26B C 0.5060(5) 0.4009(4) 0.5310(3) 0.043(3) Uani 1 1 d D U . . .
C27B C 0.5193(4) 0.4165(4) 0.4953(3) 0.039(3) Uani 1 1 d D U . . .
H27B H 0.5195 0.3900 0.4788 0.046 Uiso 1 1 calc R U . . .
C28B C 0.4890(5) 0.3069(4) 0.5185(3) 0.051(3) Uani 1 1 d D U . . .
H28A H 0.5269 0.3201 0.5076 0.061 Uiso 1 1 calc R U . . .
H28B H 0.4615 0.3013 0.4994 0.061 Uiso 1 1 calc R U . . .
C29B C 0.4577(9) -0.0040(7) 0.3498(4) 0.066(3) Uani 0.412(9) 1 d DG U P A 1
C30B C 0.4287(9) -0.0634(8) 0.3530(4) 0.067(3) Uani 0.412(9) 1 d DG U P A 1
H30B H 0.4107 -0.0809 0.3748 0.081 Uiso 0.412(9) 1 calc R U P A 1
C31B C 0.4263(8) -0.0972(6) 0.3242(4) 0.068(3) Uani 0.412(9) 1 d DG U P A 1
H31B H 0.4066 -0.1376 0.3267 0.082 Uiso 0.412(9) 1 calc R U P A 1
C32B C 0.4525(7) -0.0726(6) 0.2917(4) 0.069(3) Uani 0.412(9) 1 d DG U P A 1
C33B C 0.4816(8) -0.0129(6) 0.2889(4) 0.069(3) Uani 0.412(9) 1 d DG U P A 1
H33B H 0.4998 0.0046 0.2671 0.082 Uiso 0.412(9) 1 calc R U P A 1
C34B C 0.4841(9) 0.0211(6) 0.3176(5) 0.068(3) Uani 0.412(9) 1 d DG U P A 1
H34B H 0.5040 0.0615 0.3152 0.081 Uiso 0.412(9) 1 calc R U P A 1
C35B C 0.4486(12) -0.1093(9) 0.2603(5) 0.071(4) Uani 0.412(9) 1 d DG U P A 1
H35A H 0.4760 -0.1227 0.2635 0.107 Uiso 0.412(9) 1 calc R U P A 1
H35B H 0.4575 -0.0868 0.2384 0.107 Uiso 0.412(9) 1 calc R U P A 1
H35C H 0.4099 -0.1422 0.2588 0.107 Uiso 0.412(9) 1 calc R U P A 1
C36B C 0.4326(5) 0.0577(5) 0.3758(4) 0.069(4) Uani 1 1 d D U . . .
H36B H 0.4111 0.0528 0.3548 0.082 Uiso 1 1 calc R U . . .
C37B C 0.4359(6) 0.0984(5) 0.4029(3) 0.064(4) Uani 1 1 d D U . . .
C38B C 0.4093(7) 0.1302(6) 0.3989(4) 0.086(5) Uani 1 1 d D U . . .
H38B H 0.3880 0.1265 0.3779 0.104 Uiso 1 1 calc R U . . .
C39B C 0.4138(6) 0.1670(5) 0.4252(4) 0.072(4) Uani 1 1 d D U . . .
H39B H 0.3972 0.1905 0.4221 0.086 Uiso 1 1 calc R U . . .
C40B C 0.4427(4) 0.1699(4) 0.4565(3) 0.047(3) Uani 1 1 d D U . . .
C41B C 0.4706(4) 0.1371(4) 0.4584(3) 0.045(3) Uani 1 1 d D U . . .
H41B H 0.4929 0.1403 0.4787 0.054 Uiso 1 1 calc R U . . .
C42B C 0.4759(5) 0.2101(4) 0.5141(3) 0.044(3) Uani 1 1 d D U . . .
H42A H 0.5167 0.2248 0.5086 0.053 Uiso 1 1 calc R U . . .
H42B H 0.4604 0.1722 0.5256 0.053 Uiso 1 1 calc R U . . .
C43B C 0.4694(4) 0.2510(4) 0.5388(3) 0.047(3) Uani 1 1 d D U . . .
C44B C 0.4062(4) 0.2239(5) 0.5512(3) 0.054(3) Uani 1 1 d D U . . .
H44A H 0.3811 0.2121 0.5303 0.081 Uiso 1 1 calc R U . . .
H44B H 0.4013 0.2520 0.5649 0.081 Uiso 1 1 calc R U . . .
H44C H 0.3964 0.1906 0.5661 0.081 Uiso 1 1 calc R U . . .
C29C C 0.4500(6) -0.0121(5) 0.3535(3) 0.066(2) Uani 0.588(9) 1 d DG U P A 2
C30C C 0.3950(5) -0.0563(6) 0.3456(3) 0.068(3) Uani 0.588(9) 1 d G U P A 2
H30C H 0.3631 -0.0590 0.3579 0.082 Uiso 0.588(9) 1 calc R U P A 2
C31C C 0.3869(4) -0.0965(5) 0.3195(3) 0.070(3) Uani 0.588(9) 1 d G U P A 2
H31C H 0.3493 -0.1264 0.3143 0.084 Uiso 0.588(9) 1 calc R U P A 2
C32C C 0.4332(5) -0.0935(4) 0.3008(3) 0.070(3) Uani 0.588(9) 1 d G U P A 2
C33C C 0.4882(4) -0.0490(5) 0.3092(3) 0.069(3) Uani 0.588(9) 1 d G U P A 2
H33C H 0.5202 -0.0462 0.2970 0.082 Uiso 0.588(9) 1 calc R U P A 2
C34C C 0.4966(5) -0.0086(5) 0.3352(4) 0.067(2) Uani 0.588(9) 1 d G U P A 2
H34C H 0.5341 0.0213 0.3405 0.081 Uiso 0.588(9) 1 calc R U P A 2
C35C C 0.4242(7) -0.1361(7) 0.2721(4) 0.072(4) Uani 0.588(9) 1 d G U P A 2
H35D H 0.4325 -0.1649 0.2816 0.109 Uiso 0.588(9) 1 calc R U P A 2
H35E H 0.4497 -0.1164 0.2520 0.109 Uiso 0.588(9) 1 calc R U P A 2
H35F H 0.3844 -0.1547 0.2640 0.109 Uiso 0.588(9) 1 calc R U P A 2
O1D O 0.9475(3) 0.8299(3) 0.4237(2) 0.058(2) Uani 1 1 d D U . . .
O2D O 0.8035(3) 0.8247(3) 0.4639(2) 0.057(2) Uani 1 1 d D U . . .
O3D O 0.8986(3) 0.7776(3) 0.5260(2) 0.060(2) Uani 1 1 d D U . . .
N1D N 1.0738(4) 1.0014(4) 0.2995(2) 0.050(2) Uani 1 1 d D U . . .
N2D N 1.0083(4) 0.9369(4) 0.3541(2) 0.045(2) Uani 1 1 d D U . . .
N3D N 0.6436(4) 0.8896(4) 0.5465(3) 0.052(2) Uani 1 1 d D U . . .
N4D N 0.7265(4) 0.8718(4) 0.5223(3) 0.053(2) Uani 1 1 d D U . . .
N5D N 1.0835(4) 0.7788(4) 0.6264(3) 0.059(3) Uani 1 1 d D U . . .
N6D N 1.0228(4) 0.7936(4) 0.5747(3) 0.049(2) Uani 1 1 d D U . . .
C1D C 1.1150(5) 1.0446(5) 0.2771(3) 0.053(3) Uani 1 1 d D U . . .
C2D C 1.0974(5) 1.0617(6) 0.2480(3) 0.066(4) Uani 1 1 d D U . . .
H2D H 1.0578 1.0429 0.2426 0.079 Uiso 1 1 calc R U . . .
C3D C 1.1352(6) 1.1056(7) 0.2256(4) 0.095(5) Uani 1 1 d D U . . .
H3D H 1.1211 1.1175 0.2061 0.114 Uiso 1 1 calc R U . . .
C4D C 1.1948(6) 1.1324(8) 0.2321(4) 0.114(6) Uani 1 1 d D U . . .
C5D C 1.2109(6) 1.1150(7) 0.2627(4) 0.119(7) Uani 1 1 d D U . . .
H5D H 1.2501 1.1339 0.2693 0.142 Uiso 1 1 calc R U . . .
C6D C 1.1719(5) 1.0712(6) 0.2835(4) 0.073(4) Uani 1 1 d D U . . .
H6D H 1.1852 1.0590 0.3032 0.088 Uiso 1 1 calc R U . . .
C7D C 1.2353(7) 1.1811(10) 0.2114(6) 0.173(11) Uani 1 1 d D U . . .
H7D1 H 1.2272 1.1728 0.1860 0.260 Uiso 1 1 calc R U . . .
H7D2 H 1.2741 1.1889 0.2166 0.260 Uiso 1 1 calc R U . . .
H7D3 H 1.2321 1.2145 0.2177 0.260 Uiso 1 1 calc R U . . .
C8D C 1.0870(5) 0.9669(5) 0.3156(3) 0.055(3) Uani 1 1 d D U . . .
H8D H 1.1196 0.9650 0.3081 0.066 Uiso 1 1 calc R U . . .
C9D C 1.0524(5) 0.9316(5) 0.3446(3) 0.052(3) Uani 1 1 d D U . . .
C10D C 1.0624(5) 0.8910(5) 0.3606(4) 0.069(4) Uani 1 1 d D U . . .
H10D H 1.0931 0.8862 0.3528 0.083 Uiso 1 1 calc R U . . .
C11D C 1.0272(5) 0.8575(5) 0.3881(4) 0.067(4) Uani 1 1 d D U . . .
H11D H 1.0343 0.8306 0.3999 0.081 Uiso 1 1 calc R U . . .
C12D C 0.9821(5) 0.8642(5) 0.3978(3) 0.051(3) Uani 1 1 d D U . . .
C13D C 0.9734(5) 0.9063(5) 0.3807(3) 0.048(3) Uani 1 1 d D U . . .
H13D H 0.9433 0.9124 0.3880 0.057 Uiso 1 1 calc R U . . .
C14D C 0.9040(5) 0.8400(5) 0.4372(3) 0.054(3) Uani 1 1 d D U . . .
H14C H 0.8750 0.8318 0.4185 0.065 Uiso 1 1 calc R U . . .
H14D H 0.9207 0.8804 0.4445 0.065 Uiso 1 1 calc R U . . .
C15D C 0.5976(4) 0.8944(5) 0.5618(3) 0.050(3) Uani 1 1 d D U . . .
C16D C 0.5448(5) 0.8471(6) 0.5637(4) 0.065(3) Uani 1 1 d D U . . .
H16D H 0.5384 0.8126 0.5531 0.078 Uiso 1 1 calc R U . . .
C17D C 0.5001(5) 0.8485(6) 0.5809(4) 0.076(4) Uani 1 1 d D U . . .
H17D H 0.4632 0.8155 0.5818 0.091 Uiso 1 1 calc R U . . .
C18D C 0.5105(6) 0.8999(6) 0.5970(4) 0.077(4) Uani 1 1 d D U . . .
C19D C 0.5642(6) 0.9474(6) 0.5953(4) 0.081(4) Uani 1 1 d D U . . .
H19D H 0.5711 0.9818 0.6065 0.097 Uiso 1 1 calc R U . . .
C20D C 0.6092(5) 0.9458(5) 0.5771(4) 0.066(3) Uani 1 1 d D U . . .
H20D H 0.6461 0.9787 0.5755 0.079 Uiso 1 1 calc R U . . .
C21D C 0.4642(6) 0.9051(8) 0.6151(5) 0.111(6) Uani 1 1 d D U . . .
H21D H 0.4806 0.9423 0.6270 0.166 Uiso 1 1 calc R U . . .
H21E H 0.4455 0.8746 0.6328 0.166 Uiso 1 1 calc R U . . .
H21F H 0.4361 0.9018 0.5974 0.166 Uiso 1 1 calc R U . . .
C22D C 0.6445(5) 0.8794(5) 0.5129(3) 0.051(3) Uani 1 1 d D U . . .
H22D H 0.6158 0.8782 0.4977 0.061 Uiso 1 1 calc R U . . .
C23D C 0.6881(5) 0.8697(5) 0.4980(3) 0.053(3) Uani 1 1 d D U . . .
C24D C 0.6878(5) 0.8549(6) 0.4630(3) 0.064(3) Uani 1 1 d D U . . .
H24D H 0.6605 0.8543 0.4469 0.076 Uiso 1 1 calc R U . . .
C25D C 0.7283(5) 0.8407(6) 0.4514(3) 0.066(3) Uani 1 1 d D U . . .
H25D H 0.7295 0.8311 0.4272 0.079 Uiso 1 1 calc R U . . .
C26D C 0.7662(5) 0.8409(5) 0.4756(3) 0.059(3) Uani 1 1 d D U . . .
C27D C 0.7666(5) 0.8589(5) 0.5111(3) 0.054(3) Uani 1 1 d D U . . .
H27D H 0.7951 0.8621 0.5273 0.064 Uiso 1 1 calc R U . . .
C28D C 0.8416(5) 0.8212(5) 0.4893(3) 0.054(3) Uani 1 1 d D U . . .
H28C H 0.8196 0.7934 0.5084 0.065 Uiso 1 1 calc R U . . .
H28D H 0.8666 0.8589 0.5004 0.065 Uiso 1 1 calc R U . . .
C29D C 1.1128(4) 0.7734(4) 0.6561(2) 0.079(4) Uani 1 1 d DG U . . .
C30D C 1.1043(5) 0.7866(6) 0.6908(3) 0.115(6) Uani 1 1 d DG U . . .
H30D H 1.0778 0.7993 0.6951 0.138 Uiso 1 1 calc R U . . .
C31D C 1.1346(6) 0.7811(6) 0.7191(2) 0.159(8) Uani 1 1 d DG U . . .
H31D H 1.1286 0.7901 0.7426 0.191 Uiso 1 1 calc R U . . .
C32D C 1.1739(5) 0.7623(6) 0.7136(2) 0.163(8) Uani 1 1 d DG U . . .
C33D C 1.1821(5) 0.7495(6) 0.6786(3) 0.152(7) Uani 1 1 d DG U . . .
H33D H 1.2086 0.7369 0.6743 0.182 Uiso 1 1 calc R U . . .
C34D C 1.1519(5) 0.7549(6) 0.6502(2) 0.129(6) Uani 1 1 d DG U . . .
H34D H 1.1580 0.7459 0.6267 0.155 Uiso 1 1 calc R U . . .
C35D C 1.2055(8) 0.7551(10) 0.7443(3) 0.244(15) Uani 1 1 d DG U . . .
H35G H 1.1780 0.7281 0.7615 0.366 Uiso 1 1 calc R U . . .
H35H H 1.2294 0.7921 0.7559 0.366 Uiso 1 1 calc R U . . .
H35I H 1.2298 0.7403 0.7355 0.366 Uiso 1 1 calc R U . . .
C36D C 1.0303(6) 0.7581(5) 0.6319(3) 0.062(3) Uani 1 1 d D U . . .
H36D H 1.0140 0.7409 0.6542 0.074 Uiso 1 1 calc R U . . .
C37D C 0.9942(5) 0.7610(5) 0.6035(3) 0.057(3) Uani 1 1 d D U . . .
C38D C 0.9369(5) 0.7374(5) 0.6084(3) 0.061(3) Uani 1 1 d D U . . .
H38D H 0.9194 0.7182 0.6299 0.074 Uiso 1 1 calc R U . . .
C39D C 0.9055(5) 0.7420(5) 0.5819(3) 0.057(3) Uani 1 1 d D U . . .
H39D H 0.8652 0.7243 0.5844 0.068 Uiso 1 1 calc R U . . .
C40D C 0.9323(5) 0.7732(5) 0.5505(3) 0.052(3) Uani 1 1 d D U . . .
C41D C 0.9922(5) 0.7974(5) 0.5487(3) 0.050(3) Uani 1 1 d D U . . .
H41D H 1.0113 0.8175 0.5277 0.059 Uiso 1 1 calc R U . . .
C42D C 0.9230(5) 0.8066(5) 0.4934(3) 0.053(3) Uani 1 1 d D U . . .
H42C H 0.9445 0.7899 0.4820 0.064 Uiso 1 1 calc R U . . .
H42D H 0.9501 0.8473 0.4983 0.064 Uiso 1 1 calc R U . . .
C43D C 0.8771(4) 0.8015(4) 0.4684(3) 0.049(3) Uani 1 1 d D U . . .
C44D C 0.8402(5) 0.7383(5) 0.4559(4) 0.063(3) Uani 1 1 d D U . . .
H44D H 0.8638 0.7276 0.4417 0.094 Uiso 1 1 calc R U . . .
H44E H 0.8082 0.7343 0.4415 0.094 Uiso 1 1 calc R U . . .
H44F H 0.8255 0.7133 0.4768 0.094 Uiso 1 1 calc R U . . .
O1E O 0.5777(3) 0.3303(3) 0.3692(3) 0.064(2) Uani 1 1 d D U . . .
N1E N 0.4517(3) 0.4568(4) 0.4222(3) 0.050(2) Uani 1 1 d D U . . .
N2E N 0.5230(4) 0.4177(4) 0.4049(3) 0.050(2) Uani 1 1 d D U . . .
C1E C 0.4146(4) 0.4773(4) 0.4322(3) 0.046(3) Uani 1 1 d D U . . .
C2E C 0.4030(5) 0.4773(5) 0.4672(3) 0.057(3) Uani 1 1 d D U . . .
H2E H 0.4176 0.4616 0.4840 0.068 Uiso 1 1 calc R U . . .
C3E C 0.3705(5) 0.4997(5) 0.4786(4) 0.059(3) Uani 1 1 d D U . . .
H3E H 0.3654 0.5026 0.5034 0.071 Uiso 1 1 calc R U . . .
C4E C 0.3444(5) 0.5185(5) 0.4539(4) 0.069(3) Uani 1 1 d D U . . .
C5E C 0.3550(6) 0.5164(7) 0.4192(4) 0.086(4) Uani 1 1 d D U . . .
H5E H 0.3388 0.5303 0.4022 0.103 Uiso 1 1 calc R U . . .
C6E C 0.3890(5) 0.4946(6) 0.4074(4) 0.070(4) Uani 1 1 d D U . . .
H6E H 0.3944 0.4917 0.3826 0.084 Uiso 1 1 calc R U . . .
C7E C 0.3096(6) 0.5453(8) 0.4685(5) 0.103(5) Uani 1 1 d D U . . .
H7E1 H 0.3343 0.5869 0.4701 0.155 Uiso 1 1 calc R U . . .
H7E2 H 0.2949 0.5299 0.4922 0.155 Uiso 1 1 calc R U . . .
H7E3 H 0.2776 0.5363 0.4524 0.155 Uiso 1 1 calc R U . . .
C8E C 0.4317(5) 0.4088(5) 0.4075(4) 0.056(3) Uani 1 1 d D U . . .
H8E H 0.3916 0.3869 0.4037 0.068 Uiso 1 1 calc R U . . .
C9E C 0.4675(5) 0.3853(5) 0.3958(4) 0.059(3) Uani 1 1 d D U . . .
C10E C 0.4482(5) 0.3350(6) 0.3778(5) 0.090(5) Uani 1 1 d D U . . .
H10E H 0.4093 0.3138 0.3707 0.108 Uiso 1 1 calc R U . . .
C11E C 0.4851(5) 0.3148(5) 0.3697(4) 0.078(4) Uani 1 1 d D U . . .
H11E H 0.4718 0.2790 0.3582 0.094 Uiso 1 1 calc R U . . .
C12E C 0.5428(5) 0.3492(5) 0.3792(4) 0.065(4) Uani 1 1 d D U . . .
C13E C 0.5607(5) 0.4007(5) 0.3972(3) 0.047(3) Uani 1 1 d D U . . .
H13E H 0.5996 0.4236 0.4040 0.056 Uiso 1 1 calc R U . . .
C14E C 0.6349(4) 0.3631(5) 0.3785(4) 0.058(3) Uani 1 1 d D U . . .
H14E H 0.6389 0.3661 0.4047 0.069 Uiso 1 1 calc R U . . .
H14F H 0.6511 0.4020 0.3685 0.069 Uiso 1 1 calc R U . . .
C15E C 0.6667 0.3333 0.3632(5) 0.049(4) Uani 1 3 d DS TU P . .
C16E C 0.6667 0.3333 0.3224(6) 0.072(6) Uani 1 3 d DS TU P . .
H16A H 0.6363 0.3400 0.3137 0.107 Uiso 0.3333 1 calc R U P . .
H16C H 0.6600 0.2963 0.3137 0.107 Uiso 0.3333 1 calc R U P . .
H16E H 0.7037 0.3637 0.3137 0.107 Uiso 0.3333 1 calc R U P . .
O1F O 0.9127(3) 0.9125(3) 0.6269(2) 0.059(2) Uani 1 1 d D U . . .
N1F N 0.6561(4) 0.7918(4) 0.5831(3) 0.059(3) Uani 1 1 d D U . . .
N2F N 0.7678(4) 0.8630(4) 0.5985(3) 0.048(2) Uani 1 1 d D U . . .
C1F C 0.5988(5) 0.7543(5) 0.5719(4) 0.061(3) Uani 1 1 d D U . . .
C2F C 0.5874(5) 0.7399(5) 0.5369(4) 0.068(3) Uani 1 1 d D U . . .
H2F H 0.6184 0.7549 0.5206 0.082 Uiso 1 1 calc R U . . .
C3F C 0.5341(6) 0.7055(6) 0.5241(4) 0.083(4) Uani 1 1 d D U . . .
H3F H 0.5283 0.6961 0.4995 0.099 Uiso 1 1 calc R U . . .
C4F C 0.4875(6) 0.6836(6) 0.5478(5) 0.093(4) Uani 1 1 d D U . . .
C5F C 0.4980(6) 0.6967(6) 0.5832(5) 0.100(5) Uani 1 1 d D U . . .
H5F H 0.4673 0.6834 0.5996 0.119 Uiso 1 1 calc R U . . .
C6F C 0.5549(6) 0.7302(7) 0.5950(4) 0.096(5) Uani 1 1 d D U . . .
H6F H 0.5624 0.7357 0.6199 0.115 Uiso 1 1 calc R U . . .
C7F C 0.4269(6) 0.6468(7) 0.5345(6) 0.137(7) Uani 1 1 d D U . . .
H7F1 H 0.4000 0.6394 0.5540 0.205 Uiso 1 1 calc R U . . .
H7F2 H 0.4218 0.6105 0.5256 0.205 Uiso 1 1 calc R U . . .
H7F3 H 0.4195 0.6667 0.5152 0.205 Uiso 1 1 calc R U . . .
C8F C 0.6845(5) 0.7700(5) 0.5954(3) 0.057(3) Uani 1 1 d D U . . .
H8F H 0.6668 0.7299 0.5987 0.069 Uiso 1 1 calc R U . . .
C9F C 0.7447(4) 0.8069(5) 0.6045(3) 0.048(3) Uani 1 1 d D U . . .
C10F C 0.7781(5) 0.7851(5) 0.6180(3) 0.059(3) Uani 1 1 d D U . . .
H10F H 0.7611 0.7453 0.6222 0.071 Uiso 1 1 calc R U . . .
C11F C 0.8341(5) 0.8197(5) 0.6250(3) 0.058(3) Uani 1 1 d D U . . .
H11F H 0.8573 0.8049 0.6334 0.070 Uiso 1 1 calc R U . . .
C12F C 0.8564(5) 0.8780(5) 0.6196(3) 0.051(3) Uani 1 1 d D U . . .
C13F C 0.8232(5) 0.8980(5) 0.6053(3) 0.051(3) Uani 1 1 d D U . . .
H13F H 0.8399 0.9376 0.6001 0.061 Uiso 1 1 calc R U . . .
C14F C 0.9380(4) 0.9708(4) 0.6181(3) 0.044(3) Uani 1 1 d D U . . .
H14G H 0.9167 0.9877 0.6292 0.053 Uiso 1 1 calc R U . . .
H14H H 0.9380 0.9756 0.5919 0.053 Uiso 1 1 calc R U . . .
C15F C 1.0000 1.0000 0.6324(5) 0.051(4) Uani 1 3 d DS TU P . .
C16F C 1.0000 1.0000 0.6733(4) 0.042(5) Uani 1 3 d DS TU P . .
H16F H 0.9685 1.0048 0.6820 0.063 Uiso 0.3333 1 calc R U P . .
H16G H 1.0363 1.0315 0.6820 0.063 Uiso 0.3333 1 calc R U P . .
H16H H 0.9952 0.9637 0.6820 0.063 Uiso 0.3333 1 calc R U P . .
S1 S 0.75837(19) 0.7610(2) 0.36165(13) 0.1004(14) Uani 1 1 d . U . . .
O1 O 0.7285(4) 0.7943(5) 0.3628(3) 0.104(3) Uani 1 1 d . U . . .
O2 O 0.7364(5) 0.7131(5) 0.3859(3) 0.115(4) Uani 1 1 d . U . . .
O3 O 0.8199(4) 0.7956(5) 0.3606(3) 0.111(4) Uani 1 1 d . U . . .
C101 C 0.7376(10) 0.7269(11) 0.3197(6) 0.130(5) Uani 1 1 d . U . . .
F1 F 0.7553(5) 0.7632(6) 0.2939(3) 0.164(4) Uani 1 1 d . U . . .
F2 F 0.6833(5) 0.6928(6) 0.3186(4) 0.192(5) Uani 1 1 d . U . . .
F3 F 0.7640(6) 0.6935(7) 0.3142(4) 0.181(5) Uani 1 1 d . U . . .
S2 S 0.65872(15) 0.62260(14) 0.56633(11) 0.0653(10) Uani 1 1 d . U . . .
O4 O 0.6102(4) 0.6286(3) 0.5637(2) 0.067(2) Uani 1 1 d . U . . .
O5 O 0.6492(3) 0.5680(3) 0.5584(3) 0.081(3) Uani 1 1 d . U . . .
O6 O 0.6939(4) 0.6491(4) 0.5975(3) 0.091(3) Uani 1 1 d . U . . .
C102 C 0.7046(7) 0.6655(6) 0.5287(5) 0.080(3) Uani 1 1 d . U . . .
F4 F 0.6778(4) 0.6447(4) 0.4978(3) 0.111(3) Uani 1 1 d . U . . .
F5 F 0.7543(4) 0.6672(4) 0.5294(3) 0.120(3) Uani 1 1 d . U . . .
F6 F 0.7152(3) 0.7193(3) 0.5323(2) 0.086(2) Uani 1 1 d . U . . .
S3 S 0.42905(16) 0.32871(18) 0.64804(12) 0.0849(12) Uani 1 1 d . U . . .
O7 O 0.3816(5) 0.3061(5) 0.6231(3) 0.110(4) Uani 1 1 d . U . . .
O8 O 0.4629(4) 0.3015(4) 0.6486(3) 0.090(3) Uani 1 1 d . U . . .
O9 O 0.4610(4) 0.3896(4) 0.6493(3) 0.111(4) Uani 1 1 d . U . . .
C103 C 0.3971(8) 0.3073(10) 0.6917(6) 0.119(4) Uani 1 1 d . U . . .
F7 F 0.3643(5) 0.2508(6) 0.6951(3) 0.158(4) Uani 1 1 d . U . . .
F8 F 0.4323(4) 0.3293(5) 0.7175(3) 0.139(4) Uani 1 1 d . U . . .
F9 F 0.3553(4) 0.3253(6) 0.6961(3) 0.154(4) Uani 1 1 d . U . . .
S4 S 0.28987(15) 0.28857(15) 0.44412(11) 0.0691(10) Uani 1 1 d . U . . .
O10 O 0.2352(3) 0.2457(4) 0.4566(3) 0.084(3) Uani 1 1 d . U . . .
O11 O 0.2997(3) 0.3456(4) 0.4431(3) 0.076(3) Uani 1 1 d . U . . .
O12 O 0.3113(5) 0.2726(5) 0.4142(3) 0.106(3) Uani 1 1 d . U . . .
C104 C 0.3376(6) 0.2916(7) 0.4788(5) 0.078(3) Uani 1 1 d . U . . .
F10 F 0.3340(4) 0.2408(4) 0.4829(3) 0.106(3) Uani 1 1 d . U . . .
F11 F 0.3221(4) 0.3031(5) 0.5099(3) 0.120(3) Uani 1 1 d . U . . .
F12 F 0.3892(3) 0.3296(4) 0.4740(3) 0.103(3) Uani 1 1 d . U . . .
N1S N 0.8213(6) 0.7084(7) 0.6655(5) 0.111(5) Uani 1 1 d . U . . .
C1S C 0.7935(8) 0.6627(8) 0.6600(4) 0.085(5) Uani 1 1 d . U . . .
C2S C 0.7537(7) 0.6024(6) 0.6510(4) 0.086(4) Uani 1 1 d . U . . .
H2S1 H 0.7328 0.6004 0.6293 0.130 Uiso 1 1 calc R U . . .
H2S2 H 0.7267 0.5841 0.6706 0.130 Uiso 1 1 calc R U . . .
H2S3 H 0.7752 0.5826 0.6472 0.130 Uiso 1 1 calc R U . . .
N2S N 0.8313(11) 0.6242(9) 0.3305(7) 0.187(9) Uani 1 1 d . U . . .
C3S C 0.8625(10) 0.6709(10) 0.3439(6) 0.120(6) Uani 1 1 d . U . . .
C4S C 0.9002(9) 0.7283(8) 0.3572(5) 0.130(7) Uani 1 1 d . U . . .
H4S1 H 0.8778 0.7419 0.3700 0.195 Uiso 1 1 calc R U . . .
H4S2 H 0.9200 0.7538 0.3371 0.195 Uiso 1 1 calc R U . . .
H4S3 H 0.9284 0.7278 0.3734 0.195 Uiso 1 1 calc R U . . .
S5 S 1.0000 1.0000 0.5071(4) 0.161(5) Uiso 0.5 3 d DS U P B 1
C105 C 1.0000 1.0000 0.4524(4) 0.169(8) Uiso 0.5 3 d DS U P B 1
O13 O 1.0262(8) 0.9676(7) 0.5152(4) 0.100(5) Uiso 0.5 1 d D U P B 1
F13 F 1.0450(7) 0.9998(12) 0.4389(4) 0.209(8) Uiso 0.5 1 d D U P B 1
S5' S 1.0000 1.0000 0.5286(3) 0.154(5) Uiso 0.5 3 d DS U P C 2
O13' O 1.0601(2) 1.0224(5) 0.5342(3) 0.053(4) Uiso 0.5 1 d D U P C 2
C205 C 1.0000 1.0000 0.4731(3) 0.163(7) Uiso 0.5 3 d DS U P C 2
F13' F 1.0373(5) 1.0531(3) 0.4624(3) 0.108(5) Uiso 0.5 1 d D U P C 2
S6 S 0.6457(5) 0.3585(5) 0.4834(3) 0.112(4) Uiso 0.3333 1 d G U P D -1
O16 O 0.6949(6) 0.3993(5) 0.4633(4) 0.049(6) Uiso 0.3333 1 d G U P D -1
O17 O 0.6306(8) 0.3814(7) 0.5136(3) 0.091(10) Uiso 0.3333 1 d G U P D -1
O18 O 0.5983(6) 0.3168(7) 0.4624(4) 0.068(8) Uiso 0.3333 1 d G U P D -1
C106 C 0.6721(5) 0.3146(5) 0.5049(3) 0.23(3) Uiso 0.3333 1 d G U P D -1
F16 F 0.6321(8) 0.2733(6) 0.5252(4) 0.050(7) Uiso 0.3333 1 d G U P D -1
F17 F 0.6886(6) 0.2891(6) 0.4810(4) 0.100(9) Uiso 0.3333 1 d G U P D -1
F18 F 0.7171(8) 0.3459(7) 0.5260(5) 0.19(2) Uiso 0.3333 1 d G U P D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N2B Zn1 N2B 92.6(3) . 2_655
N2B Zn1 N2B 92.6(3) . 3_665
N2B Zn1 N2B 92.6(3) 2_655 3_665
N2B Zn1 N1B 76.8(3) . .
N2B Zn1 N1B 86.6(3) 2_655 .
N2B Zn1 N1B 169.3(3) 3_665 .
N2B Zn1 N1B 169.3(3) . 2_655
N2B Zn1 N1B 76.8(3) 2_655 2_655
N2B Zn1 N1B 86.6(3) 3_665 2_655
N1B Zn1 N1B 103.6(3) . 2_655
N2B Zn1 N1B 86.6(3) . 3_665
N2B Zn1 N1B 169.3(3) 2_655 3_665
N2B Zn1 N1B 76.8(3) 3_665 3_665
N1B Zn1 N1B 103.6(3) . 3_665
N1B Zn1 N1B 103.6(3) 2_655 3_665
N3B Zn2 N5B 96.9(4) . 3_665
N3B Zn2 N1E 95.0(3) . .
N5B Zn2 N1E 99.8(4) 3_665 .
N3B Zn2 N4B 76.7(3) . .
N5B Zn2 N4B 168.3(3) 3_665 .
N1E Zn2 N4B 90.6(3) . .
N3B Zn2 N2E 169.1(3) . .
N5B Zn2 N2E 91.5(4) 3_665 .
N1E Zn2 N2E 76.7(3) . .
N4B Zn2 N2E 96.2(3) . .
N3B Zn2 N6B 91.9(3) . 3_665
N5B Zn2 N6B 77.6(3) 3_665 3_665
N1E Zn2 N6B 172.9(4) . 3_665
N4B Zn2 N6B 92.6(3) . 3_665
N2E Zn2 N6B 96.7(3) . 3_665
N3D Zn3 N5D 98.2(4) . 3_675
N3D Zn3 N2F 165.0(4) . .
N5D Zn3 N2F 93.9(4) 3_675 .
N3D Zn3 N4D 77.0(4) . .
N5D Zn3 N4D 169.0(4) 3_675 .
N2F Zn3 N4D 92.6(4) . .
N3D Zn3 N6D 97.0(3) . 3_675
N5D Zn3 N6D 77.1(4) 3_675 3_675
N2F Zn3 N6D 94.4(3) . 3_675
N4D Zn3 N6D 93.5(4) . 3_675
N3D Zn3 N1F 92.2(4) . .
N5D Zn3 N1F 101.9(4) 3_675 .
N2F Zn3 N1F 76.5(3) . .
N4D Zn3 N1F 88.3(4) . .
N6D Zn3 N1F 170.8(3) 3_675 .
N2D Zn4 N2D 94.3(3) 2_765 3_675
N2D Zn4 N2D 94.3(3) 2_765 .
N2D Zn4 N2D 94.3(3) 3_675 .
N2D Zn4 N1D 170.9(4) 2_765 3_675
N2D Zn4 N1D 77.0(3) 3_675 3_675
N2D Zn4 N1D 84.1(4) . 3_675
N2D Zn4 N1D 77.0(3) 2_765 2_765
N2D Zn4 N1D 84.1(3) 3_675 2_765
N2D Zn4 N1D 170.9(4) . 2_765
N1D Zn4 N1D 104.2(3) 3_675 2_765
N2D Zn4 N1D 84.1(4) 2_765 .
N2D Zn4 N1D 170.9(4) 3_675 .
N2D Zn4 N1D 77.0(3) . .
N1D Zn4 N1D 104.2(3) 3_675 .
N1D Zn4 N1D 104.2(3) 2_765 .
C12B O1B C14B 117.5(8) . .
C26B O2B C28B 117.3(8) . .
C40B O3B C42B 118.6(8) . .
C8B N1B C1B 120.8(9) . .
C8B N1B Zn1 113.8(7) . .
C1B N1B Zn1 122.9(7) . .
C13B N2B C9B 119.5(9) . .
C13B N2B Zn1 126.7(7) . .
C9B N2B Zn1 113.6(7) . .
C22B N3B C15B 120.3(9) . .
C22B N3B Zn2 114.6(7) . .
C15B N3B Zn2 124.8(7) . .
C27B N4B C23B 119.7(9) . .
C27B N4B Zn2 126.8(7) . .
C23B N4B Zn2 112.9(7) . .
C36B N5B C29C 119.4(11) . .
C36B N5B C29B 117.5(12) . .
C36B N5B Zn2 112.7(8) . 2_655
C29C N5B Zn2 127.7(8) . 2_655
C29B N5B Zn2 129.5(10) . 2_655
C41B N6B C37B 120.5(9) . .
C41B N6B Zn2 127.6(7) . 2_655
C37B N6B Zn2 111.9(7) . 2_655
C6B C1B C2B 119.0(11) . .
C6B C1B N1B 122.6(11) . .
C2B C1B N1B 118.3(11) . .
C3B C2B C1B 119.9(12) . .
C3B C2B H2B 120.1 . .
C1B C2B H2B 120.1 . .
C2B C3B C4B 120.5(13) . .
C2B C3B H3B 119.7 . .
C4B C3B H3B 119.7 . .
C5B C4B C3B 115.6(12) . .
C5B C4B C7B 121.8(13) . .
C3B C4B C7B 122.6(13) . .
C4B C5B C6B 122.9(13) . .
C4B C5B H5B 118.6 . .
C6B C5B H5B 118.6 . .
C1B C6B C5B 121.7(12) . .
C1B C6B H6B 119.1 . .
C5B C6B H6B 119.1 . .
C4B C7B H7B1 109.5 . .
C4B C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C4B C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
N1B C8B C9B 119.3(9) . .
N1B C8B H8B 120.3 . .
C9B C8B H8B 120.3 . .
N2B C9B C10B 122.5(10) . .
N2B C9B C8B 115.6(9) . .
C10B C9B C8B 121.6(10) . .
C9B C10B C11B 119.4(10) . .
C9B C10B H10B 120.3 . .
C11B C10B H10B 120.3 . .
C12B C11B C10B 117.8(10) . .
C12B C11B H11B 121.1 . .
C10B C11B H11B 121.1 . .
O1B C12B C11B 117.4(9) . .
O1B C12B C13B 122.7(9) . .
C11B C12B C13B 119.9(10) . .
N2B C13B C12B 120.6(10) . .
N2B C13B H13B 119.7 . .
C12B C13B H13B 119.7 . .
O1B C14B C43B 105.4(8) . .
O1B C14B H14A 110.7 . .
C43B C14B H14A 110.7 . .
O1B C14B H14B 110.7 . .
C43B C14B H14B 110.7 . .
H14A C14B H14B 108.8 . .
C20B C15B C16B 119.6(10) . .
C20B C15B N3B 120.9(9) . .
C16B C15B N3B 119.0(9) . .
C15B C16B C17B 120.4(11) . .
C15B C16B H16B 119.8 . .
C17B C16B H16B 119.8 . .
C18B C17B C16B 119.9(11) . .
C18B C17B H17B 120.1 . .
C16B C17B H17B 120.1 . .
C19B C18B C17B 118.0(11) . .
C19B C18B C21B 120.9(12) . .
C17B C18B C21B 121.0(11) . .
C20B C19B C18B 121.8(11) . .
C20B C19B H19B 119.1 . .
C18B C19B H19B 119.1 . .
C15B C20B C19B 120.1(11) . .
C15B C20B H20B 120.0 . .
C19B C20B H20B 120.0 . .
C18B C21B H21A 109.5 . .
C18B C21B H21B 109.5 . .
H21A C21B H21B 109.5 . .
C18B C21B H21C 109.5 . .
H21A C21B H21C 109.5 . .
H21B C21B H21C 109.5 . .
N3B C22B C23B 120.3(10) . .
N3B C22B H22B 119.8 . .
C23B C22B H22B 119.8 . .
N4B C23B C24B 122.3(9) . .
N4B C23B C22B 115.3(10) . .
C24B C23B C22B 122.3(10) . .
C23B C24B C25B 119.8(10) . .
C23B C24B H24B 120.1 . .
C25B C24B H24B 120.1 . .
C26B C25B C24B 116.4(11) . .
C26B C25B H25B 121.8 . .
C24B C25B H25B 121.8 . .
O2B C26B C25B 115.5(9) . .
O2B C26B C27B 123.0(9) . .
C25B C26B C27B 121.5(10) . .
N4B C27B C26B 120.2(10) . .
N4B C27B H27B 119.9 . .
C26B C27B H27B 119.9 . .
O2B C28B C43B 107.2(9) . .
O2B C28B H28A 110.3 . .
C43B C28B H28A 110.3 . .
O2B C28B H28B 110.3 . .
C43B C28B H28B 110.3 . .
H28A C28B H28B 108.5 . .
C30B C29B C34B 119.4 . .
C30B C29B N5B 118.1(12) . .
C34B C29B N5B 122.4(12) . .
C31B C30B C29B 120.1 . .
C31B C30B H30B 119.9 . .
C29B C30B H30B 119.9 . .
C30B C31B C32B 121.1 . .
C30B C31B H31B 119.5 . .
C32B C31B H31B 119.5 . .
C31B C32B C33B 118.1 . .
C31B C32B C35B 120.9 . .
C33B C32B C35B 120.9 . .
C34B C33B C32B 121.1 . .
C34B C33B H33B 119.5 . .
C32B C33B H33B 119.5 . .
C33B C34B C29B 120.1 . .
C33B C34B H34B 119.9 . .
C29B C34B H34B 119.9 . .
C32B C35B H35A 109.5 . .
C32B C35B H35B 109.5 . .
H35A C35B H35B 109.5 . .
C32B C35B H35C 109.5 . .
H35A C35B H35C 109.5 . .
H35B C35B H35C 109.5 . .
N5B C36B C37B 122.1(11) . .
N5B C36B H36B 119.0 . .
C37B C36B H36B 119.0 . .
N6B C37B C38B 121.7(10) . .
N6B C37B C36B 115.7(10) . .
C38B C37B C36B 122.6(11) . .
C39B C38B C37B 119.6(11) . .
C39B C38B H38B 120.2 . .
C37B C38B H38B 120.2 . .
C38B C39B C40B 119.7(10) . .
C38B C39B H39B 120.1 . .
C40B C39B H39B 120.1 . .
O3B C40B C39B 117.8(9) . .
O3B C40B C41B 124.5(10) . .
C39B C40B C41B 117.6(10) . .
N6B C41B C40B 120.7(10) . .
N6B C41B H41B 119.6 . .
C40B C41B H41B 119.6 . .
O3B C42B C43B 107.6(8) . .
O3B C42B H42A 110.2 . .
C43B C42B H42A 110.2 . .
O3B C42B H42B 110.2 . .
C43B C42B H42B 110.2 . .
H42A C42B H42B 108.5 . .
C14B C43B C42B 108.7(8) . .
C14B C43B C28B 106.1(8) . .
C42B C43B C28B 107.9(9) . .
C14B C43B C44B 112.4(9) . .
C42B C43B C44B 109.8(8) . .
C28B C43B C44B 111.8(9) . .
C43B C44B H44A 109.5 . .
C43B C44B H44B 109.5 . .
H44A C44B H44B 109.5 . .
C43B C44B H44C 109.5 . .
H44A C44B H44C 109.5 . .
H44B C44B H44C 109.5 . .
C30C C29C C34C 119.4 . .
C30C C29C N5B 119.4(9) . .
C34C C29C N5B 121.2(9) . .
C31C C30C C29C 120.1 . .
C31C C30C H30C 119.9 . .
C29C C30C H30C 119.9 . .
C30C C31C C32C 121.1 . .
C30C C31C H31C 119.5 . .
C32C C31C H31C 119.5 . .
C33C C32C C31C 118.1 . .
C33C C32C C35C 121.0 . .
C31C C32C C35C 120.9 . .
C34C C33C C32C 121.1 . .
C34C C33C H33C 119.4 . .
C32C C33C H33C 119.4 . .
C33C C34C C29C 120.1 . .
C33C C34C H34C 119.9 . .
C29C C34C H34C 119.9 . .
C32C C35C H35D 109.5 . .
C32C C35C H35E 109.5 . .
H35D C35C H35E 109.5 . .
C32C C35C H35F 109.5 . .
H35D C35C H35F 109.5 . .
H35E C35C H35F 109.5 . .
C12D O1D C14D 118.6(8) . .
C26D O2D C28D 118.4(8) . .
C40D O3D C42D 119.5(9) . .
C8D N1D C1D 118.8(9) . .
C8D N1D Zn4 112.1(7) . .
C1D N1D Zn4 126.5(7) . .
C9D N2D C13D 121.9(9) . .
C9D N2D Zn4 113.6(7) . .
C13D N2D Zn4 124.5(7) . .
C22D N3D C15D 121.4(10) . .
C22D N3D Zn3 113.5(7) . .
C15D N3D Zn3 124.5(8) . .
C27D N4D C23D 118.1(10) . .
C27D N4D Zn3 127.7(8) . .
C23D N4D Zn3 113.8(7) . .
C36D N5D C29D 113.3(10) . .
C36D N5D Zn3 114.8(8) . 2_765
C29D N5D Zn3 131.6(8) . 2_765
C41D N6D C37D 117.5(10) . .
C41D N6D Zn3 129.5(8) . 2_765
C37D N6D Zn3 112.6(7) . 2_765
C6D C1D C2D 117.3(11) . .
C6D C1D N1D 123.2(11) . .
C2D C1D N1D 119.5(10) . .
C1D C2D C3D 122.8(12) . .
C1D C2D H2D 118.6 . .
C3D C2D H2D 118.6 . .
C2D C3D C4D 119.4(13) . .
C2D C3D H3D 120.3 . .
C4D C3D H3D 120.3 . .
C5D C4D C3D 116.0(13) . .
C5D C4D C7D 121.8(14) . .
C3D C4D C7D 121.5(14) . .
C6D C5D C4D 121.8(14) . .
C6D C5D H5D 119.1 . .
C4D C5D H5D 119.1 . .
C1D C6D C5D 122.5(13) . .
C1D C6D H6D 118.8 . .
C5D C6D H6D 118.8 . .
C4D C7D H7D1 109.5 . .
C4D C7D H7D2 109.5 . .
H7D1 C7D H7D2 109.5 . .
C4D C7D H7D3 109.5 . .
H7D1 C7D H7D3 109.5 . .
H7D2 C7D H7D3 109.5 . .
N1D C8D C9D 120.3(11) . .
N1D C8D H8D 119.8 . .
C9D C8D H8D 119.8 . .
N2D C9D C10D 120.9(10) . .
N2D C9D C8D 116.9(10) . .
C10D C9D C8D 122.2(11) . .
C9D C10D C11D 119.8(11) . .
C9D C10D H10D 120.1 . .
C11D C10D H10D 120.1 . .
C12D C11D C10D 118.5(11) . .
C12D C11D H11D 120.8 . .
C10D C11D H11D 120.8 . .
O1D C12D C11D 117.3(10) . .
O1D C12D C13D 122.8(10) . .
C11D C12D C13D 119.9(10) . .
N2D C13D C12D 119.0(10) . .
N2D C13D H13D 120.5 . .
C12D C13D H13D 120.5 . .
O1D C14D C43D 107.8(9) . .
O1D C14D H14C 110.2 . .
C43D C14D H14C 110.2 . .
O1D C14D H14D 110.2 . .
C43D C14D H14D 110.2 . .
H14C C14D H14D 108.5 . .
C16D C15D C20D 121.8(11) . .
C16D C15D N3D 119.0(10) . .
C20D C15D N3D 118.9(10) . .
C15D C16D C17D 121.2(12) . .
C15D C16D H16D 119.4 . .
C17D C16D H16D 119.4 . .
C16D C17D C18D 118.6(12) . .
C16D C17D H17D 120.7 . .
C18D C17D H17D 120.7 . .
C19D C18D C17D 119.9(12) . .
C19D C18D C21D 118.4(14) . .
C17D C18D C21D 121.7(13) . .
C18D C19D C20D 121.0(13) . .
C18D C19D H19D 119.5 . .
C20D C19D H19D 119.5 . .
C15D C20D C19D 117.5(12) . .
C15D C20D H20D 121.2 . .
C19D C20D H20D 121.2 . .
C18D C21D H21D 109.5 . .
C18D C21D H21E 109.5 . .
H21D C21D H21E 109.5 . .
C18D C21D H21F 109.5 . .
H21D C21D H21F 109.5 . .
H21E C21D H21F 109.5 . .
N3D C22D C23D 121.4(10) . .
N3D C22D H22D 119.3 . .
C23D C22D H22D 119.3 . .
N4D C23D C24D 123.2(10) . .
N4D C23D C22D 114.1(10) . .
C24D C23D C22D 122.5(11) . .
C23D C24D C25D 119.0(11) . .
C23D C24D H24D 120.5 . .
C25D C24D H24D 120.5 . .
C26D C25D C24D 118.7(12) . .
C26D C25D H25D 120.7 . .
C24D C25D H25D 120.7 . .
O2D C26D C25D 117.2(10) . .
O2D C26D C27D 122.5(10) . .
C25D C26D C27D 120.3(11) . .
N4D C27D C26D 120.5(10) . .
N4D C27D H27D 119.7 . .
C26D C27D H27D 119.7 . .
O2D C28D C43D 106.0(8) . .
O2D C28D H28C 110.5 . .
C43D C28D H28C 110.5 . .
O2D C28D H28D 110.5 . .
C43D C28D H28D 110.5 . .
H28C C28D H28D 108.7 . .
C34D C29D C30D 119.4 . .
C34D C29D N5D 118.2(8) . .
C30D C29D N5D 122.3(8) . .
C31D C30D C29D 120.1 . .
C31D C30D H30D 119.9 . .
C29D C30D H30D 119.9 . .
C30D C31D C32D 121.1 . .
C30D C31D H31D 119.5 . .
C32D C31D H31D 119.5 . .
C33D C32D C31D 118.1 . .
C33D C32D C35D 120.9 . .
C31D C32D C35D 120.9 . .
C34D C33D C32D 121.1 . .
C34D C33D H33D 119.5 . .
C32D C33D H33D 119.5 . .
C29D C34D C33D 120.1 . .
C29D C34D H34D 119.9 . .
C33D C34D H34D 119.9 . .
C32D C35D H35G 109.5 . .
C32D C35D H35H 109.5 . .
H35G C35D H35H 109.5 . .
C32D C35D H35I 109.5 . .
H35G C35D H35I 109.5 . .
H35H C35D H35I 109.5 . .
N5D C36D C37D 119.5(12) . .
N5D C36D H36D 120.3 . .
C37D C36D H36D 120.3 . .
C38D C37D N6D 123.7(11) . .
C38D C37D C36D 120.5(11) . .
N6D C37D C36D 115.5(11) . .
C39D C38D C37D 118.6(11) . .
C39D C38D H38D 120.7 . .
C37D C38D H38D 120.7 . .
C38D C39D C40D 120.5(11) . .
C38D C39D H39D 119.8 . .
C40D C39D H39D 119.8 . .
O3D C40D C41D 126.6(10) . .
O3D C40D C39D 117.2(10) . .
C41D C40D C39D 116.3(11) . .
N6D C41D C40D 123.2(10) . .
N6D C41D H41D 118.4 . .
C40D C41D H41D 118.4 . .
O3D C42D C43D 110.6(9) . .
O3D C42D H42C 109.5 . .
C43D C42D H42C 109.5 . .
O3D C42D H42D 109.5 . .
C43D C42D H42D 109.5 . .
H42C C42D H42D 108.1 . .
C14D C43D C42D 109.5(9) . .
C14D C43D C28D 109.5(9) . .
C42D C43D C28D 106.3(9) . .
C14D C43D C44D 110.5(9) . .
C42D C43D C44D 109.4(9) . .
C28D C43D C44D 111.5(9) . .
C43D C44D H44D 109.5 . .
C43D C44D H44E 109.5 . .
H44D C44D H44E 109.5 . .
C43D C44D H44F 109.5 . .
H44D C44D H44F 109.5 . .
H44E C44D H44F 109.5 . .
C12E O1E C14E 117.6(9) . .
C8E N1E C1E 119.8(9) . .
C8E N1E Zn2 112.6(7) . .
C1E N1E Zn2 127.6(7) . .
C13E N2E C9E 120.8(9) . .
C13E N2E Zn2 125.4(7) . .
C9E N2E Zn2 113.7(7) . .
C2E C1E C6E 120.0(11) . .
C2E C1E N1E 117.9(10) . .
C6E C1E N1E 122.0(11) . .
C1E C2E C3E 120.5(12) . .
C1E C2E H2E 119.7 . .
C3E C2E H2E 119.7 . .
C2E C3E C4E 120.4(12) . .
C2E C3E H3E 119.8 . .
C4E C3E H3E 119.8 . .
C5E C4E C3E 118.0(11) . .
C5E C4E C7E 123.8(13) . .
C3E C4E C7E 118.0(13) . .
C4E C5E C6E 121.9(13) . .
C4E C5E H5E 119.1 . .
C6E C5E H5E 119.1 . .
C1E C6E C5E 118.8(12) . .
C1E C6E H6E 120.6 . .
C5E C6E H6E 120.6 . .
C4E C7E H7E1 109.5 . .
C4E C7E H7E2 109.5 . .
H7E1 C7E H7E2 109.5 . .
C4E C7E H7E3 109.5 . .
H7E1 C7E H7E3 109.5 . .
H7E2 C7E H7E3 109.5 . .
N1E C8E C9E 122.9(10) . .
N1E C8E H8E 118.6 . .
C9E C8E H8E 118.6 . .
N2E C9E C10E 121.3(10) . .
N2E C9E C8E 113.9(10) . .
C10E C9E C8E 124.9(10) . .
C9E C10E C11E 120.4(11) . .
C9E C10E H10E 119.8 . .
C11E C10E H10E 119.8 . .
C10E C11E C12E 117.5(11) . .
C10E C11E H11E 121.2 . .
C12E C11E H11E 121.2 . .
O1E C12E C13E 124.0(10) . .
O1E C12E C11E 116.2(10) . .
C13E C12E C11E 119.8(10) . .
N2E C13E C12E 120.1(10) . .
N2E C13E H13E 120.0 . .
C12E C13E H13E 120.0 . .
O1E C14E C15E 107.8(8) . .
O1E C14E H14E 110.1 . .
C15E C14E H14E 110.1 . .
O1E C14E H14F 110.1 . .
C15E C14E H14F 110.1 . .
H14E C14E H14F 108.5 . .
C16E C15E C14E 111.7(8) . 2_655
C16E C15E C14E 111.7(8) . 3_665
C14E C15E C14E 107.1(9) 2_655 3_665
C16E C15E C14E 111.7(8) . .
C14E C15E C14E 107.1(9) 2_655 .
C14E C15E C14E 107.1(9) 3_665 .
C15E C16E H16A 109.5 . .
C15E C16E H16C 109.5 . .
H16A C16E H16C 109.5 . .
C15E C16E H16E 109.5 . .
H16A C16E H16E 109.5 . .
H16C C16E H16E 109.5 . .
C12F O1F C14F 118.2(8) . .
C8F N1F C1F 118.2(10) . .
C8F N1F Zn3 112.5(8) . .
C1F N1F Zn3 128.8(8) . .
C13F N2F C9F 119.5(9) . .
C13F N2F Zn3 126.8(7) . .
C9F N2F Zn3 113.6(7) . .
C6F C1F C2F 117.6(12) . .
C6F C1F N1F 122.4(13) . .
C2F C1F N1F 120.0(12) . .
C3F C2F C1F 123.5(14) . .
C3F C2F H2F 118.2 . .
C1F C2F H2F 118.2 . .
C2F C3F C4F 118.9(14) . .
C2F C3F H3F 120.5 . .
C4F C3F H3F 120.5 . .
C5F C4F C3F 118.7(14) . .
C5F C4F C7F 120.5(16) . .
C3F C4F C7F 120.8(16) . .
C4F C5F C6F 119.3(15) . .
C4F C5F H5F 120.3 . .
C6F C5F H5F 120.3 . .
C1F C6F C5F 121.5(15) . .
C1F C6F H6F 119.3 . .
C5F C6F H6F 119.3 . .
C4F C7F H7F1 109.5 . .
C4F C7F H7F2 109.5 . .
H7F1 C7F H7F2 109.5 . .
C4F C7F H7F3 109.5 . .
H7F1 C7F H7F3 109.5 . .
H7F2 C7F H7F3 109.5 . .
N1F C8F C9F 119.7(11) . .
N1F C8F H8F 120.2 . .
C9F C8F H8F 120.2 . .
N2F C9F C10F 120.3(10) . .
N2F C9F C8F 117.6(10) . .
C10F C9F C8F 122.0(11) . .
C11F C10F C9F 121.1(11) . .
C11F C10F H10F 119.4 . .
C9F C10F H10F 119.4 . .
C10F C11F C12F 117.1(11) . .
C10F C11F H11F 121.5 . .
C12F C11F H11F 121.5 . .
O1F C12F C13F 122.6(10) . .
O1F C12F C11F 116.7(10) . .
C13F C12F C11F 120.5(11) . .
N2F C13F C12F 121.3(11) . .
N2F C13F H13F 119.4 . .
C12F C13F H13F 119.4 . .
O1F C14F C15F 106.6(8) . .
O1F C14F H14G 110.4 . .
C15F C14F H14G 110.4 . .
O1F C14F H14H 110.4 . .
C15F C14F H14H 110.4 . .
H14G C14F H14H 108.6 . .
C16F C15F C14F 110.3(7) . 2_765
C16F C15F C14F 110.3(7) . .
C14F C15F C14F 108.6(8) 2_765 .
C16F C15F C14F 110.3(7) . 3_675
C14F C15F C14F 108.6(8) 2_765 3_675
C14F C15F C14F 108.6(8) . 3_675
C15F C16F H16F 109.5 . .
C15F C16F H16G 109.5 . .
H16F C16F H16G 109.5 . .
C15F C16F H16H 109.5 . .
H16F C16F H16H 109.5 . .
H16G C16F H16H 109.5 . .
O3 S1 O2 114.9(7) . .
O3 S1 O1 114.1(7) . .
O2 S1 O1 115.0(7) . .
O3 S1 C101 106.0(9) . .
O2 S1 C101 102.2(10) . .
O1 S1 C101 102.5(10) . .
F2 C101 F1 112(2) . .
F2 C101 F3 107(2) . .
F1 C101 F3 105.3(19) . .
F2 C101 S1 110.7(17) . .
F1 C101 S1 111.8(17) . .
F3 C101 S1 109.4(16) . .
O5 S2 O4 114.7(5) . .
O5 S2 O6 115.0(6) . .
O4 S2 O6 114.8(6) . .
O5 S2 C102 102.2(7) . .
O4 S2 C102 104.2(7) . .
O6 S2 C102 103.7(7) . .
F5 C102 F4 111.1(14) . .
F5 C102 F6 107.4(13) . .
F4 C102 F6 108.7(13) . .
F5 C102 S2 110.9(11) . .
F4 C102 S2 110.2(11) . .
F6 C102 S2 108.3(11) . .
O9 S3 O8 114.7(6) . .
O9 S3 O7 113.9(7) . .
O8 S3 O7 116.7(7) . .
O9 S3 C103 104.8(9) . .
O8 S3 C103 98.5(9) . .
O7 S3 C103 105.6(9) . .
F8 C103 F7 112(2) . .
F8 C103 F9 106.4(16) . .
F7 C103 F9 101.0(15) . .
F8 C103 S3 114.4(14) . .
F7 C103 S3 113.0(15) . .
F9 C103 S3 109.1(15) . .
O10 S4 O12 115.1(7) . .
O10 S4 O11 116.4(6) . .
O12 S4 O11 114.9(7) . .
O10 S4 C104 103.1(7) . .
O12 S4 C104 101.1(7) . .
O11 S4 C104 103.2(6) . .
F12 C104 F11 106.5(13) . .
F12 C104 F10 109.6(13) . .
F11 C104 F10 105.7(14) . .
F12 C104 S4 114.0(12) . .
F11 C104 S4 110.0(11) . .
F10 C104 S4 110.7(10) . .
N1S C1S C2S 175.9(19) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N2S C3S C4S 176(2) . .
C3S C4S H4S1 109.5 . .
C3S C4S H4S2 109.5 . .
H4S1 C4S H4S2 109.5 . .
C3S C4S H4S3 109.5 . .
H4S1 C4S H4S3 109.5 . .
H4S2 C4S H4S3 109.5 . .
O13 S5 O13 115.5(2) 2_765 3_675
O13 S5 O13 115.5(2) 2_765 .
O13 S5 O13 115.5(2) 3_675 .
O13 S5 C105 102.5(3) 2_765 .
O13 S5 C105 102.5(3) 3_675 .
O13 S5 C105 102.5(3) . .
F13 C105 F13 106.3(4) 3_675 2_765
F13 C105 F13 106.3(4) 3_675 .
F13 C105 F13 106.3(4) 2_765 .
F13 C105 S5 112.4(4) 3_675 .
F13 C105 S5 112.4(4) 2_765 .
F13 C105 S5 112.4(4) . .
O13' S5' O13' 117.92(14) . 3_675
O13' S5' O13' 117.92(14) . 2_765
O13' S5' O13' 117.92(15) 3_675 2_765
O13' S5' C205 98.4(3) . .
O13' S5' C205 98.4(3) 3_675 .
O13' S5' C205 98.4(3) 2_765 .
F13' C205 F13' 111.4(3) 2_765 3_675
F13' C205 F13' 111.4(3) 2_765 .
F13' C205 F13' 111.4(3) 3_675 .
F13' C205 S5' 107.4(3) 2_765 .
F13' C205 S5' 107.4(3) 3_675 .
F13' C205 S5' 107.4(3) . .
O17 S6 O18 115.5 . .
O17 S6 O16 115.5 . .
O18 S6 O16 115.5 . .
O17 S6 C106 102.4 . .
O18 S6 C106 102.4 . .
O16 S6 C106 102.4 . .
F16 C106 F18 107.0 . .
F16 C106 F17 107.0 . .
F18 C106 F17 107.0 . .
F16 C106 S6 111.9 . .
F18 C106 S6 111.9 . .
F17 C106 S6 111.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2B 2.168(9) .
Zn1 N2B 2.168(9) 2_655
Zn1 N2B 2.168(9) 3_665
Zn1 N1B 2.175(9) .
Zn1 N1B 2.175(9) 2_655
Zn1 N1B 2.175(9) 3_665
Zn2 N3B 2.129(9) .
Zn2 N5B 2.145(9) 3_665
Zn2 N1E 2.176(8) .
Zn2 N4B 2.176(9) .
Zn2 N2E 2.183(9) .
Zn2 N6B 2.196(8) 3_665
Zn3 N3D 2.133(9) .
Zn3 N5D 2.151(10) 3_675
Zn3 N2F 2.151(9) .
Zn3 N4D 2.167(10) .
Zn3 N6D 2.176(9) 3_675
Zn3 N1F 2.231(10) .
Zn4 N2D 2.161(9) 2_765
Zn4 N2D 2.161(9) 3_675
Zn4 N2D 2.161(9) .
Zn4 N1D 2.171(9) 3_675
Zn4 N1D 2.171(9) 2_765
Zn4 N1D 2.171(9) .
O1B C12B 1.363(11) .
O1B C14B 1.459(11) .
O2B C26B 1.370(11) .
O2B C28B 1.431(12) .
O3B C40B 1.331(11) .
O3B C42B 1.441(12) .
N1B C8B 1.277(12) .
N1B C1B 1.421(13) .
N2B C13B 1.343(12) .
N2B C9B 1.349(12) .
N3B C22B 1.264(12) .
N3B C15B 1.448(12) .
N4B C27B 1.335(11) .
N4B C23B 1.337(12) .
N5B C36B 1.266(13) .
N5B C29C 1.418(11) .
N5B C29B 1.435(11) .
N5B Zn2 2.144(9) 2_655
N6B C41B 1.328(12) .
N6B C37B 1.334(13) .
N6B Zn2 2.196(8) 2_655
C1B C6B 1.321(15) .
C1B C2B 1.399(15) .
C2B C3B 1.390(16) .
C2B H2B 0.9500 .
C3B C4B 1.423(18) .
C3B H3B 0.9500 .
C4B C5B 1.369(16) .
C4B C7B 1.444(16) .
C5B C6B 1.373(15) .
C5B H5B 0.9500 .
C6B H6B 0.9500 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B C9B 1.477(13) .
C8B H8B 0.9500 .
C9B C10B 1.353(13) .
C10B C11B 1.426(14) .
C10B H10B 0.9500 .
C11B C12B 1.366(13) .
C11B H11B 0.9500 .
C12B C13B 1.418(13) .
C13B H13B 0.9500 .
C14B C43B 1.516(14) .
C14B H14A 0.9900 .
C14B H14B 0.9900 .
C15B C20B 1.374(14) .
C15B C16B 1.384(14) .
C16B C17B 1.404(14) .
C16B H16B 0.9500 .
C17B C18B 1.400(15) .
C17B H17B 0.9500 .
C18B C19B 1.386(15) .
C18B C21B 1.499(15) .
C19B C20B 1.380(14) .
C19B H19B 0.9500 .
C20B H20B 0.9500 .
C21B H21A 0.9800 .
C21B H21B 0.9800 .
C21B H21C 0.9800 .
C22B C23B 1.458(13) .
C22B H22B 0.9500 .
C23B C24B 1.375(14) .
C24B C25B 1.403(14) .
C24B H24B 0.9500 .
C25B C26B 1.382(14) .
C25B H25B 0.9500 .
C26B C27B 1.395(13) .
C27B H27B 0.9500 .
C28B C43B 1.531(13) .
C28B H28A 0.9900 .
C28B H28B 0.9900 .
C29B C30B 1.3965 .
C29B C34B 1.3965 .
C30B C31B 1.3964 .
C30B H30B 0.9500 .
C31B C32B 1.4020 .
C31B H31B 0.9500 .
C32B C33B 1.4022 .
C32B C35B 1.5072 .
C33B C34B 1.3965 .
C33B H33B 0.9500 .
C34B H34B 0.9500 .
C35B H35A 0.9800 .
C35B H35B 0.9800 .
C35B H35C 0.9800 .
C36B C37B 1.466(14) .
C36B H36B 0.9500 .
C37B C38B 1.377(14) .
C38B C39B 1.364(15) .
C38B H38B 0.9500 .
C39B C40B 1.392(14) .
C39B H39B 0.9500 .
C40B C41B 1.424(13) .
C41B H41B 0.9500 .
C42B C43B 1.520(13) .
C42B H42A 0.9900 .
C42B H42B 0.9900 .
C43B C44B 1.556(14) .
C44B H44A 0.9800 .
C44B H44B 0.9800 .
C44B H44C 0.9800 .
C29C C30C 1.3965 .
C29C C34C 1.3965 .
C30C C31C 1.3963 .
C30C H30C 0.9500 .
C31C C32C 1.4023 .
C31C H31C 0.9500 .
C32C C33C 1.4022 .
C32C C35C 1.5071 .
C33C C34C 1.3963 .
C33C H33C 0.9500 .
C34C H34C 0.9500 .
C35C H35D 0.9800 .
C35C H35E 0.9800 .
C35C H35F 0.9800 .
O1D C12D 1.346(12) .
O1D C14D 1.426(12) .
O2D C26D 1.360(12) .
O2D C28D 1.444(12) .
O3D C40D 1.342(12) .
O3D C42D 1.425(12) .
N1D C8D 1.300(13) .
N1D C1D 1.420(13) .
N2D C9D 1.320(12) .
N2D C13D 1.341(12) .
N3D C22D 1.293(13) .
N3D C15D 1.434(12) .
N4D C27D 1.360(12) .
N4D C23D 1.360(13) .
N5D C36D 1.271(14) .
N5D C29D 1.417(11) .
N5D Zn3 2.151(10) 2_765
N6D C41D 1.319(12) .
N6D C37D 1.364(13) .
N6D Zn3 2.176(9) 2_765
C1D C6D 1.355(15) .
C1D C2D 1.362(14) .
C2D C3D 1.395(16) .
C2D H2D 0.9500 .
C3D C4D 1.419(18) .
C3D H3D 0.9500 .
C4D C5D 1.390(18) .
C4D C7D 1.447(18) .
C5D C6D 1.370(16) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C7D H7D1 0.9800 .
C7D H7D2 0.9800 .
C7D H7D3 0.9800 .
C8D C9D 1.444(14) .
C8D H8D 0.9500 .
C9D C10D 1.389(14) .
C10D C11D 1.389(15) .
C10D H10D 0.9500 .
C11D C12D 1.370(14) .
C11D H11D 0.9500 .
C12D C13D 1.425(14) .
C13D H13D 0.9500 .
C14D C43D 1.492(14) .
C14D H14C 0.9900 .
C14D H14D 0.9900 .
C15D C16D 1.361(14) .
C15D C20D 1.386(14) .
C16D C17D 1.387(15) .
C16D H16D 0.9500 .
C17D C18D 1.408(16) .
C17D H17D 0.9500 .
C18D C19D 1.378(16) .
C18D C21D 1.493(16) .
C19D C20D 1.416(15) .
C19D H19D 0.9500 .
C20D H20D 0.9500 .
C21D H21D 0.9800 .
C21D H21E 0.9800 .
C21D H21F 0.9800 .
C22D C23D 1.443(14) .
C22D H22D 0.9500 .
C23D C24D 1.373(14) .
C24D C25D 1.399(15) .
C24D H24D 0.9500 .
C25D C26D 1.366(14) .
C25D H25D 0.9500 .
C26D C27D 1.417(14) .
C27D H27D 0.9500 .
C28D C43D 1.528(14) .
C28D H28C 0.9900 .
C28D H28D 0.9900 .
C29D C34D 1.3963 .
C29D C30D 1.3966 .
C30D C31D 1.3962 .
C30D H30D 0.9500 .
C31D C32D 1.4023 .
C31D H31D 0.9500 .
C32D C33D 1.4021 .
C32D C35D 1.5071 .
C33D C34D 1.3964 .
C33D H33D 0.9500 .
C34D H34D 0.9500 .
C35D H35G 0.9800 .
C35D H35H 0.9800 .
C35D H35I 0.9800 .
C36D C37D 1.475(15) .
C36D H36D 0.9500 .
C37D C38D 1.361(15) .
C38D C39D 1.353(14) .
C38D H38D 0.9500 .
C39D C40D 1.418(14) .
C39D H39D 0.9500 .
C40D C41D 1.413(14) .
C41D H41D 0.9500 .
C42D C43D 1.506(14) .
C42D H42C 0.9900 .
C42D H42D 0.9900 .
C43D C44D 1.560(14) .
C44D H44D 0.9800 .
C44D H44E 0.9800 .
C44D H44F 0.9800 .
O1E C12E 1.330(12) .
O1E C14E 1.388(12) .
N1E C8E 1.257(12) .
N1E C1E 1.416(12) .
N2E C13E 1.343(12) .
N2E C9E 1.350(12) .
C1E C2E 1.351(14) .
C1E C6E 1.375(14) .
C2E C3E 1.361(14) .
C2E H2E 0.9500 .
C3E C4E 1.404(16) .
C3E H3E 0.9500 .
C4E C5E 1.340(17) .
C4E C7E 1.549(16) .
C5E C6E 1.390(16) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C7E H7E1 0.9800 .
C7E H7E2 0.9800 .
C7E H7E3 0.9800 .
C8E C9E 1.468(14) .
C8E H8E 0.9500 .
C9E C10E 1.366(15) .
C10E C11E 1.392(15) .
C10E H10E 0.9500 .
C11E C12E 1.406(14) .
C11E H11E 0.9500 .
C12E C13E 1.399(14) .
C13E H13E 0.9500 .
C14E C15E 1.552(12) .
C14E H14E 0.9900 .
C14E H14F 0.9900 .
C15E C16E 1.53(2) .
C15E C14E 1.552(12) 2_655
C15E C14E 1.552(12) 3_665
C16E H16A 0.9800 .
C16E H16C 0.9800 .
C16E H16E 0.9800 .
O1F C12F 1.359(12) .
O1F C14F 1.408(12) .
N1F C8F 1.269(13) .
N1F C1F 1.425(13) .
N2F C13F 1.337(13) .
N2F C9F 1.340(13) .
C1F C6F 1.347(16) .
C1F C2F 1.360(16) .
C2F C3F 1.353(15) .
C2F H2F 0.9500 .
C3F C4F 1.410(18) .
C3F H3F 0.9500 .
C4F C5F 1.366(19) .
C4F C7F 1.517(17) .
C5F C6F 1.412(17) .
C5F H5F 0.9500 .
C6F H6F 0.9500 .
C7F H7F1 0.9800 .
C7F H7F2 0.9800 .
C7F H7F3 0.9800 .
C8F C9F 1.461(14) .
C8F H8F 0.9500 .
C9F C10F 1.397(14) .
C10F C11F 1.351(14) .
C10F H10F 0.9500 .
C11F C12F 1.394(14) .
C11F H11F 0.9500 .
C12F C13F 1.367(14) .
C13F H13F 0.9500 .
C14F C15F 1.549(11) .
C14F H14G 0.9900 .
C14F H14H 0.9900 .
C15F C16F 1.54(2) .
C15F C14F 1.549(11) 2_765
C15F C14F 1.549(11) 3_675
C16F H16F 0.9800 .
C16F H16G 0.9800 .
C16F H16H 0.9800 .
S1 O3 1.446(10) .
S1 O2 1.446(11) .
S1 O1 1.480(12) .
S1 C101 1.77(2) .
C101 F2 1.29(2) .
C101 F1 1.29(2) .
C101 F3 1.42(3) .
S2 O5 1.399(9) .
S2 O4 1.405(8) .
S2 O6 1.453(11) .
S2 C102 1.855(15) .
C102 F5 1.322(16) .
C102 F4 1.335(17) .
C102 F6 1.341(16) .
S3 O9 1.427(11) .
S3 O8 1.434(10) .
S3 O7 1.455(11) .
S3 C103 1.81(2) .
C103 F8 1.28(2) .
C103 F7 1.34(2) .
C103 F9 1.44(2) .
S4 O10 1.426(9) .
S4 O12 1.427(11) .
S4 O11 1.429(9) .
S4 C104 1.806(15) .
C104 F12 1.267(15) .
C104 F11 1.329(18) .
C104 F10 1.336(16) .
N1S C1S 1.099(18) .
C1S C2S 1.48(2) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
N2S C3S 1.22(2) .
C3S C4S 1.45(3) .
C4S H4S1 0.9800 .
C4S H4S2 0.9800 .
C4S H4S3 0.9800 .
S5 O13 1.409(5) 2_765
S5 O13 1.409(5) 3_675
S5 O13 1.409(4) .
S5 C105 2.055(4) .
C105 F13 1.318(5) 3_675
C105 F13 1.318(5) 2_765
C105 F13 1.319(5) .
S5' O13' 1.439(4) .
S5' O13' 1.439(4) 3_675
S5' O13' 1.439(4) 2_765
S5' C205 2.086(4) .
C205 F13' 1.340(4) 2_765
C205 F13' 1.340(4) 3_675
C205 F13' 1.340(5) .
S6 O17 1.4450 .
S6 O18 1.4451 .
S6 O16 1.4451 .
S6 C106 1.8513 .
C106 F16 1.3383 .
C106 F18 1.3384 .
C106 F17 1.3385 .
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
C8B N1B C1B C6B -121.8(14) . .
Zn1 N1B C1B C6B 77.3(14) . .
C8B N1B C1B C2B 54.6(16) . .
Zn1 N1B C1B C2B -106.4(12) . .
C6B C1B C2B C3B -6(2) . .
N1B C1B C2B C3B 177.8(13) . .
C1B C2B C3B C4B 1(2) . .
C2B C3B C4B C5B 4(2) . .
C2B C3B C4B C7B -176.3(15) . .
C3B C4B C5B C6B -4(2) . .
C7B C4B C5B C6B 176.3(14) . .
C2B C1B C6B C5B 6(2) . .
N1B C1B C6B C5B -177.7(12) . .
C4B C5B C6B C1B -1(2) . .
C1B N1B C8B C9B -173.0(10) . .
Zn1 N1B C8B C9B -10.5(12) . .
C13B N2B C9B C10B 4.5(16) . .
Zn1 N2B C9B C10B -180.0(9) . .
C13B N2B C9B C8B 178.0(9) . .
Zn1 N2B C9B C8B -6.4(11) . .
N1B C8B C9B N2B 11.7(15) . .
N1B C8B C9B C10B -174.7(11) . .
N2B C9B C10B C11B -4.9(18) . .
C8B C9B C10B C11B -178.1(10) . .
C9B C10B C11B C12B 3.3(17) . .
C14B O1B C12B C11B -173.7(10) . .
C14B O1B C12B C13B 7.7(15) . .
C10B C11B C12B O1B 180.0(10) . .
C10B C11B C12B C13B -1.4(17) . .
C9B N2B C13B C12B -2.4(15) . .
Zn1 N2B C13B C12B -177.3(8) . .
O1B C12B C13B N2B 179.5(10) . .
C11B C12B C13B N2B 0.9(17) . .
C12B O1B C14B C43B 176.1(9) . .
C22B N3B C15B C20B 114.2(14) . .
Zn2 N3B C15B C20B -72.8(14) . .
C22B N3B C15B C16B -74.5(15) . .
Zn2 N3B C15B C16B 98.6(12) . .
C20B C15B C16B C17B -3(2) . .
N3B C15B C16B C17B -174.1(12) . .
C15B C16B C17B C18B -2(2) . .
C16B C17B C18B C19B 3(2) . .
C16B C17B C18B C21B -179.3(14) . .
C17B C18B C19B C20B 0(2) . .
C21B C18B C19B C20B -177.5(15) . .
C16B C15B C20B C19B 6(2) . .
N3B C15B C20B C19B 177.2(12) . .
C18B C19B C20B C15B -5(2) . .
C15B N3B C22B C23B 174.8(9) . .
Zn2 N3B C22B C23B 1.1(13) . .
C27B N4B C23B C24B 1.4(15) . .
Zn2 N4B C23B C24B 173.5(8) . .
C27B N4B C23B C22B -176.2(9) . .
Zn2 N4B C23B C22B -4.2(10) . .
N3B C22B C23B N4B 2.2(15) . .
N3B C22B C23B C24B -175.5(11) . .
N4B C23B C24B C25B 0.5(17) . .
C22B C23B C24B C25B 178.0(10) . .
C23B C24B C25B C26B -2.7(16) . .
C28B O2B C26B C25B 177.7(10) . .
C28B O2B C26B C27B -2.9(15) . .
C24B C25B C26B O2B -177.4(10) . .
C24B C25B C26B C27B 3.1(16) . .
C23B N4B C27B C26B -1.0(14) . .
Zn2 N4B C27B C26B -171.9(7) . .
O2B C26B C27B N4B 179.2(9) . .
C25B C26B C27B N4B -1.4(16) . .
C26B O2B C28B C43B -176.6(9) . .
C36B N5B C29B C30B -115.5(14) . .
Zn2 N5B C29B C30B 72.2(15) 2_655 .
C36B N5B C29B C34B 62.5(17) . .
Zn2 N5B C29B C34B -109.8(13) 2_655 .
C34B C29B C30B C31B -0.1 . .
N5B C29B C30B C31B 177.9(15) . .
C29B C30B C31B C32B -0.1 . .
C30B C31B C32B C33B 0.3 . .
C30B C31B C32B C35B -178.5 . .
C31B C32B C33B C34B -0.3 . .
C35B C32B C33B C34B 178.5 . .
C32B C33B C34B C29B 0.1 . .
C30B C29B C34B C33B 0.1 . .
N5B C29B C34B C33B -177.8(16) . .
C29C N5B C36B C37B 176.6(12) . .
C29B N5B C36B C37B -172.0(14) . .
Zn2 N5B C36B C37B 1.6(16) 2_655 .
C41B N6B C37B C38B 0(2) . .
Zn2 N6B C37B C38B 179.2(12) 2_655 .
C41B N6B C37B C36B -178.8(11) . .
Zn2 N6B C37B C36B 0.0(14) 2_655 .
N5B C36B C37B N6B -1(2) . .
N5B C36B C37B C38B 179.7(14) . .
N6B C37B C38B C39B 0(2) . .
C36B C37B C38B C39B 179.5(14) . .
C37B C38B C39B C40B -3(2) . .
C42B O3B C40B C39B -178.1(11) . .
C42B O3B C40B C41B -1.6(15) . .
C38B C39B C40B O3B -178.1(13) . .
C38B C39B C40B C41B 5(2) . .
C37B N6B C41B C40B 1.7(17) . .
Zn2 N6B C41B C40B -177.0(8) 2_655 .
O3B C40B C41B N6B 179.1(10) . .
C39B C40B C41B N6B -4.4(17) . .
C40B O3B C42B C43B -178.0(9) . .
O1B C14B C43B C42B -51.0(11) . .
O1B C14B C43B C28B -166.9(8) . .
O1B C14B C43B C44B 70.7(11) . .
O3B C42B C43B C14B -169.6(8) . .
O3B C42B C43B C28B -55.0(11) . .
O3B C42B C43B C44B 67.1(11) . .
O2B C28B C43B C14B -53.8(11) . .
O2B C28B C43B C42B -170.1(8) . .
O2B C28B C43B C44B 69.0(11) . .
C36B N5B C29C C30C -57.9(15) . .
Zn2 N5B C29C C30C 116.2(9) 2_655 .
C36B N5B C29C C34C 121.2(12) . .
Zn2 N5B C29C C34C -64.6(13) 2_655 .
C34C C29C C30C C31C -0.1 . .
N5B C29C C30C C31C 179.1(12) . .
C29C C30C C31C C32C -0.1 . .
C30C C31C C32C C33C 0.3 . .
C30C C31C C32C C35C -178.5 . .
C31C C32C C33C C34C -0.3 . .
C35C C32C C33C C34C 178.5 . .
C32C C33C C34C C29C 0.1 . .
C30C C29C C34C C33C 0.1 . .
N5B C29C C34C C33C -179.1(12) . .
C8D N1D C1D C6D -33.5(18) . .
Zn4 N1D C1D C6D 126.6(12) . .
C8D N1D C1D C2D 147.7(12) . .
Zn4 N1D C1D C2D -52.1(15) . .
C6D C1D C2D C3D -2(2) . .
N1D C1D C2D C3D 177.1(13) . .
C1D C2D C3D C4D 3(2) . .
C2D C3D C4D C5D -4(3) . .
C2D C3D C4D C7D -175(2) . .
C3D C4D C5D C6D 5(3) . .
C7D C4D C5D C6D 176(2) . .
C2D C1D C6D C5D 2(2) . .
N1D C1D C6D C5D -176.4(15) . .
C4D C5D C6D C1D -4(3) . .
C1D N1D C8D C9D 165.5(10) . .
Zn4 N1D C8D C9D 2.6(14) . .
C13D N2D C9D C10D 4.0(17) . .
Zn4 N2D C9D C10D -177.0(10) . .
C13D N2D C9D C8D 180.0(10) . .
Zn4 N2D C9D C8D -1.1(13) . .
N1D C8D C9D N2D -1.1(17) . .
N1D C8D C9D C10D 174.8(12) . .
N2D C9D C10D C11D -3(2) . .
C8D C9D C10D C11D -179.0(13) . .
C9D C10D C11D C12D 2(2) . .
C14D O1D C12D C11D 173.2(11) . .
C14D O1D C12D C13D -6.7(16) . .
C10D C11D C12D O1D 177.8(12) . .
C10D C11D C12D C13D -2.3(19) . .
C9D N2D C13D C12D -3.9(16) . .
Zn4 N2D C13D C12D 177.3(8) . .
O1D C12D C13D N2D -177.1(10) . .
C11D C12D C13D N2D 3.0(17) . .
C12D O1D C14D C43D -172.8(9) . .
C22D N3D C15D C16D 68.0(15) . .
Zn3 N3D C15D C16D -102.7(11) . .
C22D N3D C15D C20D -117.8(13) . .
Zn3 N3D C15D C20D 71.5(13) . .
C20D C15D C16D C17D 1(2) . .
N3D C15D C16D C17D 174.6(11) . .
C15D C16D C17D C18D -1(2) . .
C16D C17D C18D C19D 0(2) . .
C16D C17D C18D C21D 178.3(14) . .
C17D C18D C19D C20D 1(2) . .
C21D C18D C19D C20D -177.3(14) . .
C16D C15D C20D C19D 0.5(19) . .
N3D C15D C20D C19D -173.6(12) . .
C18D C19D C20D C15D -1(2) . .
C15D N3D C22D C23D -174.7(10) . .
Zn3 N3D C22D C23D -3.0(14) . .
C27D N4D C23D C24D 0.4(18) . .
Zn3 N4D C23D C24D -172.8(10) . .
C27D N4D C23D C22D 175.1(10) . .
Zn3 N4D C23D C22D 1.9(13) . .
N3D C22D C23D N4D 0.7(17) . .
N3D C22D C23D C24D 175.5(12) . .
N4D C23D C24D C25D 1(2) . .
C22D C23D C24D C25D -173.7(12) . .
C23D C24D C25D C26D 1(2) . .
C28D O2D C26D C25D -176.3(11) . .
C28D O2D C26D C27D 5.4(17) . .
C24D C25D C26D O2D 177.4(11) . .
C24D C25D C26D C27D -4.2(19) . .
C23D N4D C27D C26D -3.3(17) . .
Zn3 N4D C27D C26D 168.8(9) . .
O2D C26D C27D N4D -176.4(11) . .
C25D C26D C27D N4D 5.3(18) . .
C26D O2D C28D C43D 179.4(10) . .
C36D N5D C29D C34D 135.2(10) . .
Zn3 N5D C29D C34D -52.0(12) 2_765 .
C36D N5D C29D C30D -45.5(13) . .
Zn3 N5D C29D C30D 127.3(10) 2_765 .
C34D C29D C30D C31D -0.1 . .
N5D C29D C30D C31D -179.4(10) . .
C29D C30D C31D C32D -0.1 . .
C30D C31D C32D C33D 0.3 . .
C30D C31D C32D C35D -178.5 . .
C31D C32D C33D C34D -0.3 . .
C35D C32D C33D C34D 178.5 . .
C30D C29D C34D C33D 0.1 . .
N5D C29D C34D C33D 179.5(10) . .
C32D C33D C34D C29D 0.1 . .
C29D N5D C36D C37D 179.4(10) . .
Zn3 N5D C36D C37D 5.3(15) 2_765 .
C41D N6D C37D C38D -6.9(17) . .
Zn3 N6D C37D C38D -179.3(10) 2_765 .
C41D N6D C37D C36D -179.9(10) . .
Zn3 N6D C37D C36D 7.6(12) 2_765 .
N5D C36D C37D C38D 177.7(12) . .
N5D C36D C37D N6D -9.0(17) . .
N6D C37D C38D C39D 6.0(19) . .
C36D C37D C38D C39D 178.7(11) . .
C37D C38D C39D C40D -3.0(18) . .
C42D O3D C40D C41D 3.6(17) . .
C42D O3D C40D C39D -177.7(10) . .
C38D C39D C40D O3D -177.8(11) . .
C38D C39D C40D C41D 1.1(17) . .
C37D N6D C41D C40D 4.8(16) . .
Zn3 N6D C41D C40D 175.8(8) 2_765 .
O3D C40D C41D N6D 176.7(11) . .
C39D C40D C41D N6D -2.1(17) . .
C40D O3D C42D C43D 174.5(10) . .
O1D C14D C43D C42D 49.3(12) . .
O1D C14D C43D C28D 165.5(9) . .
O1D C14D C43D C44D -71.4(11) . .
O3D C42D C43D C14D 170.6(9) . .
O3D C42D C43D C28D 52.4(11) . .
O3D C42D C43D C44D -68.1(11) . .
O2D C28D C43D C14D 53.1(12) . .
O2D C28D C43D C42D 171.3(9) . .
O2D C28D C43D C44D -69.5(12) . .
C8E N1E C1E C2E 106.3(13) . .
Zn2 N1E C1E C2E -73.0(12) . .
C8E N1E C1E C6E -71.0(15) . .
Zn2 N1E C1E C6E 109.6(12) . .
C6E C1E C2E C3E -6.6(18) . .
N1E C1E C2E C3E 176.0(10) . .
C1E C2E C3E C4E 5.7(18) . .
C2E C3E C4E C5E -3.4(19) . .
C2E C3E C4E C7E -178.1(12) . .
C3E C4E C5E C6E 2(2) . .
C7E C4E C5E C6E 176.6(14) . .
C2E C1E C6E C5E 5.3(19) . .
N1E C1E C6E C5E -177.4(12) . .
C4E C5E C6E C1E -3(2) . .
C1E N1E C8E C9E 178.8(11) . .
Zn2 N1E C8E C9E -1.7(16) . .
C13E N2E C9E C10E -2(2) . .
Zn2 N2E C9E C10E 175.4(12) . .
C13E N2E C9E C8E 177.5(11) . .
Zn2 N2E C9E C8E -5.4(14) . .
N1E C8E C9E N2E 5.0(19) . .
N1E C8E C9E C10E -175.8(14) . .
N2E C9E C10E C11E 3(2) . .
C8E C9E C10E C11E -176.3(15) . .
C9E C10E C11E C12E -3(2) . .
C14E O1E C12E C13E 2.4(19) . .
C14E O1E C12E C11E -179.4(13) . .
C10E C11E C12E O1E -176.1(15) . .
C10E C11E C12E C13E 2(2) . .
C9E N2E C13E C12E 0.8(18) . .
Zn2 N2E C13E C12E -175.9(9) . .
O1E C12E C13E N2E 177.0(12) . .
C11E C12E C13E N2E -1(2) . .
C12E O1E C14E C15E -178.6(12) . .
O1E C14E C15E C16E 65.7(9) . .
O1E C14E C15E C14E -57.0(17) . 2_655
O1E C14E C15E C14E -171.6(8) . 3_665
C8F N1F C1F C6F 80.6(17) . .
Zn3 N1F C1F C6F -107.3(14) . .
C8F N1F C1F C2F -96.6(15) . .
Zn3 N1F C1F C2F 75.5(14) . .
C6F C1F C2F C3F 4(2) . .
N1F C1F C2F C3F -178.8(11) . .
C1F C2F C3F C4F 1(2) . .
C2F C3F C4F C5F -2(2) . .
C2F C3F C4F C7F 177.5(13) . .
C3F C4F C5F C6F -2(2) . .
C7F C4F C5F C6F 178.8(14) . .
C2F C1F C6F C5F -8(2) . .
N1F C1F C6F C5F 175.0(13) . .
C4F C5F C6F C1F 7(2) . .
C1F N1F C8F C9F 175.2(11) . .
Zn3 N1F C8F C9F 1.9(14) . .
C13F N2F C9F C10F 0.2(17) . .
Zn3 N2F C9F C10F 178.4(9) . .
C13F N2F C9F C8F -177.7(11) . .
Zn3 N2F C9F C8F 0.5(13) . .
N1F C8F C9F N2F -1.7(17) . .
N1F C8F C9F C10F -179.6(12) . .
N2F C9F C10F C11F -0.2(19) . .
C8F C9F C10F C11F 177.6(12) . .
C9F C10F C11F C12F 2.3(19) . .
C14F O1F C12F C13F -2.4(16) . .
C14F O1F C12F C11F 173.3(10) . .
C10F C11F C12F O1F 179.7(11) . .
C10F C11F C12F C13F -4.5(18) . .
C9F N2F C13F C12F -2.4(17) . .
Zn3 N2F C13F C12F 179.6(9) . .
O1F C12F C13F N2F -179.8(11) . .
C11F C12F C13F N2F 4.6(18) . .
C12F O1F C14F C15F 175.0(10) . .
O1F C14F C15F C16F -68.2(8) . .
O1F C14F C15F C14F 52.9(15) . 2_765
O1F C14F C15F C14F 170.8(8) . 3_675
O3 S1 C101 F2 176.9(17) . .
O2 S1 C101 F2 56(2) . .
O1 S1 C101 F2 -63(2) . .
O3 S1 C101 F1 -57(2) . .
O2 S1 C101 F1 -177.8(16) . .
O1 S1 C101 F1 62.8(18) . .
O3 S1 C101 F3 59.1(18) . .
O2 S1 C101 F3 -61.6(17) . .
O1 S1 C101 F3 179.0(14) . .
O5 S2 C102 F5 -64.8(13) . .
O4 S2 C102 F5 175.5(11) . .
O6 S2 C102 F5 55.0(13) . .
O5 S2 C102 F4 58.7(12) . .
O4 S2 C102 F4 -61.1(12) . .
O6 S2 C102 F4 178.5(11) . .
O5 S2 C102 F6 177.5(10) . .
O4 S2 C102 F6 57.8(12) . .
O6 S2 C102 F6 -62.7(12) . .
O9 S3 C103 F8 -51.6(18) . .
O8 S3 C103 F8 66.9(18) . .
O7 S3 C103 F8 -172.2(15) . .
O9 S3 C103 F7 178.9(14) . .
O8 S3 C103 F7 -62.6(16) . .
O7 S3 C103 F7 58.3(17) . .
O9 S3 C103 F9 67.4(14) . .
O8 S3 C103 F9 -174.1(12) . .
O7 S3 C103 F9 -53.2(15) . .
O10 S4 C104 F12 -176.7(12) . .
O12 S4 C104 F12 63.9(13) . .
O11 S4 C104 F12 -55.2(13) . .
O10 S4 C104 F11 -57.3(12) . .
O12 S4 C104 F11 -176.6(11) . .
O11 S4 C104 F11 64.3(12) . .
O10 S4 C104 F10 59.2(13) . .
O12 S4 C104 F10 -60.2(13) . .
O11 S4 C104 F10 -179.3(11) . .
O17 S6 C106 F16 60.0 . .
O18 S6 C106 F16 -60.0 . .
O16 S6 C106 F16 180.0 . .
O17 S6 C106 F18 -60.0 . .
O18 S6 C106 F18 180.0 . .
O16 S6 C106 F18 60.0 . .
O17 S6 C106 F17 180.0 . .
O18 S6 C106 F17 60.0 . .
O16 S6 C106 F17 -60.0 . .
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 0.667 0.333 0.242 2476 658 ' '
2 0.333 -0.333 0.742 2476 658 ' '
3 0.667 0.333 0.874 151 74 ' '
4 0.667 0.333 0.008 9 1 ' '
5 0.333 0.667 0.374 151 74 ' '
6 0.333 0.667 0.508 9 1 ' '
