#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:11:43 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181587 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/23/1542313.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_1542313
loop_
_publ_author_name
'Black, Samuel P.'
'Wood, Daniel M.'
'Schwarz, Felix B.'
'Ronson, Tanya K.'
'Holstein, Julian J.'
'Stefankiewicz, Artur R.'
'Schalley, Christoph A.'
'Sanders, Jeremy. K. M.'
'Nitschke, Jonathan R.'
_publ_section_title
;
 Catenation and encapsulation induce distinct reconstitutions within a
 dynamic library of mixed-ligand Zn4L6cages
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2614
_journal_paper_doi               10.1039/C5SC04906G
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C342 H327 N51 O3 Zn10, 8(C F3 O3 S)'
_chemical_formula_sum            'C350 H327 F24 N51 O27 S8 Zn10'
_chemical_formula_weight         7045.79
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-27 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   35.2240(14)
_cell_length_b                   35.2240(14)
_cell_length_c                   43.354(2)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.657
_cell_measurement_theta_min      4.289
_cell_volume                     46584(3)
_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 APEX II
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_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  0.1946
_diffrn_reflns_av_unetI/netI     0.0535
_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       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            244576
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        16.680
_diffrn_reflns_theta_max         16.680
_diffrn_reflns_theta_min         0.647
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.4689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.005
_exptl_crystal_description       block
_exptl_crystal_F_000             14576
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, acetonitrile'
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         9422
_refine_ls_number_restraints     1463
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.1034
_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)+(0.1608P)²+69.6020P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2721
_refine_ls_wR_factor_ref         0.2977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6832
_reflns_number_total             9422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc04906g2.cif
_cod_data_source_block           dmw95_sq_d
_cod_depositor_comments
'Adding full bibliography for 1542311--1542313.cif.'
_cod_original_cell_volume        46584(4)
_cod_database_code               1542313
_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   0.994
_shelx_estimated_absorpt_t_max   0.999
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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 0.28514(6) 0.02290(6) 0.49973(4) 0.1388(8) Uani 1 1 d . . . . .
Zn2 Zn 0.6667 0.3333 0.11710(6) 0.1235(10) Uani 1 3 d S T P . .
Zn3 Zn 0.42650(6) 0.12660(7) 0.27811(4) 0.1547(8) Uani 1 1 d . . . . .
Zn4 Zn 0.49625(6) 0.37538(5) 0.49397(4) 0.1321(7) Uani 1 1 d . . . . .
N1 N 0.2946(4) -0.0080(3) 0.5380(2) 0.147(4) Uani 1 1 d D U . . .
N2 N 0.3384(3) 0.0764(3) 0.5224(3) 0.119(3) Uani 1 1 d D U . . .
N3 N 0.6759(3) 0.6729(3) 0.4733(3) 0.117(3) Uani 1 1 d D U . . .
N4 N 0.7259(4) 0.7634(4) 0.4754(2) 0.161(4) Uani 1 1 d D U . . .
N5 N 0.5174(4) 0.4277(3) 0.5241(2) 0.117(3) Uani 1 1 d D U . . .
N6 N 0.4603(4) 0.3311(4) 0.5283(3) 0.120(3) Uani 1 1 d D U . . .
N7 N 0.4627(5) 0.3242(4) 0.4636(3) 0.150(4) Uani 1 1 d D U . . .
N8 N 0.5151(4) 0.4218(4) 0.4591(2) 0.121(3) Uani 1 1 d D U . . .
N9 N 0.2327(4) 0.0305(5) 0.5165(3) 0.176(5) Uani 1 1 d D U . . .
N10 N 0.2724(4) 0.0543(4) 0.4606(3) 0.141(4) Uani 1 1 d D U . . .
N11 N 0.6537(3) 0.2738(3) 0.1409(2) 0.119(3) Uani 1 1 d D U . . .
N12 N 0.7062(3) 0.3127(3) 0.0925(2) 0.129(3) Uani 1 1 d D U . . .
N13 N 0.4515(4) 0.1817(5) 0.2518(3) 0.157(4) Uani 1 1 d D U . . .
N14 N 0.3879(4) 0.1455(4) 0.3031(3) 0.144(4) Uani 1 1 d D U . . .
N15 N 0.4113(4) 0.0802(3) 0.3120(2) 0.119(3) Uani 1 1 d D U . . .
N16 N 0.4773(4) 0.1198(4) 0.2617(3) 0.131(3) Uani 1 1 d D U . . .
N17 N 0.3752(5) 0.0778(5) 0.2448(3) 0.165(5) Uani 1 1 d D U . . .
C2 C 0.2733(4) -0.0511(3) 0.5442(3) 0.180(7) Uani 1 1 d D U . . .
H2 H 0.2482 -0.0698 0.5322 0.216 Uiso 1 1 calc R U . . .
C3 C 0.2859(6) -0.0697(3) 0.5671(4) 0.218(9) Uani 1 1 d D U . . .
H3 H 0.2706 -0.1006 0.5703 0.262 Uiso 1 1 calc R U . . .
C4 C 0.3211(6) -0.0425(4) 0.5852(4) 0.203(8) Uani 1 1 d D U . . .
H4 H 0.3291 -0.0540 0.6022 0.243 Uiso 1 1 calc R U . . .
C5 C 0.3448(4) 0.0018(4) 0.5786(3) 0.151(5) Uani 1 1 d D U . . .
H5 H 0.3702 0.0208 0.5902 0.182 Uiso 1 1 calc R U . . .
C6 C 0.3307(4) 0.0180(3) 0.5546(3) 0.137(5) Uani 1 1 d D U . . .
C1 C 0.3513(5) 0.0647(4) 0.5465(3) 0.121(4) Uani 1 1 d D U . . .
H1 H 0.3741 0.0861 0.5591 0.146 Uiso 1 1 calc R U . . .
C7 C 0.3615(3) 0.1228(2) 0.51558(19) 0.112(4) Uani 1 1 d DG U . . .
C8 C 0.4068(3) 0.1476(3) 0.51843(19) 0.120(4) Uani 1 1 d G U . . .
H8 H 0.4231 0.1340 0.5246 0.144 Uiso 1 1 calc R U . . .
C9 C 0.4284(2) 0.1923(3) 0.5123(2) 0.117(4) Uani 1 1 d G U . . .
H9 H 0.4593 0.2093 0.5143 0.140 Uiso 1 1 calc R U . . .
C10 C 0.4046(3) 0.2122(2) 0.50333(19) 0.121(4) Uani 1 1 d DG U . . .
C11 C 0.3593(3) 0.1874(3) 0.50048(19) 0.121(4) Uani 1 1 d G U . . .
H11 H 0.3430 0.2011 0.4943 0.145 Uiso 1 1 calc R U . . .
C12 C 0.3377(2) 0.1427(3) 0.5066(2) 0.131(4) Uani 1 1 d G U . . .
H12 H 0.3067 0.1258 0.5047 0.157 Uiso 1 1 calc R U . . .
C13 C 0.4289(4) 0.2618(3) 0.5005(3) 0.119(4) Uani 1 1 d D U . . .
C14 C 0.4419(5) 0.2794(4) 0.4702(3) 0.127(4) Uani 1 1 d D U . . .
C15 C 0.4345(6) 0.2549(4) 0.4409(3) 0.170(6) Uani 1 1 d D U . . .
C16 C 0.4523(7) 0.2842(5) 0.4177(3) 0.173(6) Uani 1 1 d D U . . .
C17 C 0.4676(6) 0.3270(5) 0.4318(4) 0.168(6) Uani 1 1 d D U . . .
C18 C 0.4881(6) 0.3687(5) 0.4168(3) 0.164(6) Uani 1 1 d D U . . .
H18 H 0.4887 0.3675 0.3949 0.196 Uiso 1 1 calc R U . . .
C19 C 0.5074(5) 0.4110(5) 0.4293(3) 0.139(5) Uani 1 1 d D U . . .
C20 C 0.5255(5) 0.4476(5) 0.4088(3) 0.149(5) Uani 1 1 d D U . . .
C21 C 0.5459(5) 0.4825(4) 0.4283(3) 0.124(4) Uani 1 1 d D U . . .
C22 C 0.5404(4) 0.4677(4) 0.4601(3) 0.115(4) Uani 1 1 d D U . . .
C23 C 0.5540(4) 0.4894(3) 0.4881(3) 0.107(3) Uani 1 1 d D U . . .
C24 C 0.5443(4) 0.4730(4) 0.5186(3) 0.105(3) Uani 1 1 d D U . . .
C25 C 0.5566(4) 0.4964(4) 0.5469(3) 0.111(4) Uani 1 1 d D U . . .
C26 C 0.5348(5) 0.4658(5) 0.5696(3) 0.124(4) Uani 1 1 d D U . . .
C27 C 0.5106(5) 0.4234(5) 0.5552(3) 0.110(3) Uani 1 1 d D U . . .
C28 C 0.4839(5) 0.3840(5) 0.5703(3) 0.128(4) Uani 1 1 d . U . . .
H28 H 0.4806 0.3866 0.5918 0.153 Uiso 1 1 calc R U . . .
C29 C 0.4613(5) 0.3415(5) 0.5587(3) 0.126(4) Uani 1 1 d D U . . .
C30 C 0.4346(5) 0.3037(5) 0.5777(3) 0.133(4) Uani 1 1 d D U . . .
C31 C 0.4196(5) 0.2681(4) 0.5577(3) 0.128(4) Uani 1 1 d D U . . .
C32 C 0.4361(4) 0.2863(4) 0.5275(3) 0.119(4) Uani 1 1 d D U . . .
C33 C 0.5857(3) 0.5383(2) 0.4850(2) 0.111(3) Uani 1 1 d DG U . . .
C34 C 0.5714(2) 0.5686(3) 0.4865(2) 0.126(4) Uani 1 1 d G U . . .
H34 H 0.5413 0.5589 0.4901 0.152 Uiso 1 1 calc R U . . .
C35 C 0.6010(3) 0.6130(3) 0.4826(2) 0.118(4) Uani 1 1 d G U . . .
H35 H 0.5912 0.6336 0.4835 0.142 Uiso 1 1 calc R U . . .
C36 C 0.6450(3) 0.6271(2) 0.4772(2) 0.115(4) Uani 1 1 d DG U . . .
C37 C 0.6594(2) 0.5969(3) 0.4758(2) 0.115(4) Uani 1 1 d G U . . .
H37 H 0.6895 0.6065 0.4721 0.139 Uiso 1 1 calc R U . . .
C38 C 0.6297(3) 0.5525(3) 0.4797(2) 0.122(4) Uani 1 1 d G U . . .
H38 H 0.6395 0.5318 0.4787 0.146 Uiso 1 1 calc R U . . .
C39 C 0.6674(5) 0.6963(5) 0.4559(3) 0.128(4) Uani 1 1 d D U . . .
H39 H 0.6413 0.6826 0.4439 0.153 Uiso 1 1 calc R U . . .
C40 C 0.6954(4) 0.7431(3) 0.4534(3) 0.132(4) Uani 1 1 d D U . . .
C41 C 0.6903(4) 0.7643(4) 0.4283(3) 0.163(5) Uani 1 1 d D U . . .
H41 H 0.6688 0.7485 0.4130 0.195 Uiso 1 1 calc R U . . .
C42 C 0.7174(5) 0.8090(4) 0.4261(3) 0.179(6) Uani 1 1 d D U . . .
H42 H 0.7155 0.8245 0.4089 0.215 Uiso 1 1 calc R U . . .
C43 C 0.7474(5) 0.8311(3) 0.4493(4) 0.182(6) Uani 1 1 d D U . . .
H43 H 0.7658 0.8620 0.4484 0.219 Uiso 1 1 calc R U . . .
C44 C 0.7504(5) 0.8074(4) 0.4739(3) 0.178(6) Uani 1 1 d D U . . .
H44 H 0.7702 0.8228 0.4902 0.214 Uiso 1 1 calc R U . . .
C45 C 0.4139(6) 0.2057(4) 0.4357(3) 0.178(7) Uani 1 1 d D U . . .
H45A H 0.4168 0.2001 0.4139 0.267 Uiso 1 1 calc R U . . .
H45B H 0.3828 0.1910 0.4413 0.267 Uiso 1 1 calc R U . . .
H45C H 0.4289 0.1943 0.4485 0.267 Uiso 1 1 calc R U . . .
C46 C 0.4567(8) 0.2769(6) 0.3835(3) 0.195(7) Uani 1 1 d D U . . .
H46A H 0.4824 0.3032 0.3749 0.234 Uiso 0.88(3) 1 calc R U P A 1
H46B H 0.4617 0.2518 0.3811 0.234 Uiso 0.88(3) 1 calc R U P A 1
H46C H 0.4342 0.2458 0.3803 0.234 Uiso 0.12(3) 1 calc R U P A 2
H46D H 0.4451 0.2940 0.3731 0.234 Uiso 0.12(3) 1 calc R U P A 2
C47 C 0.4179(9) 0.2682(10) 0.3665(7) 0.272(15) Uiso 0.88(3) 1 d D U P A 1
H47A H 0.4217 0.2634 0.3447 0.408 Uiso 0.88(3) 1 calc R U P A 1
H47B H 0.4133 0.2934 0.3684 0.408 Uiso 0.88(3) 1 calc R U P A 1
H47C H 0.3925 0.2421 0.3749 0.408 Uiso 0.88(3) 1 calc R U P A 1
C47' C 0.494(3) 0.283(5) 0.363(3) 0.19(4) Uiso 0.12(3) 1 d D U P A 2
H47D H 0.4828 0.2738 0.3421 0.291 Uiso 0.12(3) 1 calc R U P A 2
H47E H 0.5061 0.2655 0.3709 0.291 Uiso 0.12(3) 1 calc R U P A 2
H47F H 0.5165 0.3141 0.3630 0.291 Uiso 0.12(3) 1 calc R U P A 2
C48 C 0.5259(7) 0.4485(5) 0.3737(3) 0.154(5) Uani 1 1 d D U . . .
H48A H 0.5044 0.4191 0.3658 0.185 Uiso 0.58(3) 1 calc R U P B 1
H48B H 0.5167 0.4694 0.3665 0.185 Uiso 0.58(3) 1 calc R U P B 1
H48C H 0.5333 0.4270 0.3651 0.185 Uiso 0.42(3) 1 calc R U P B 2
H48D H 0.5469 0.4781 0.3657 0.185 Uiso 0.42(3) 1 calc R U P B 2
C49 C 0.5709(9) 0.4619(11) 0.3607(7) 0.198(16) Uiso 0.58(3) 1 d D U P B 1
H49A H 0.5697 0.4619 0.3381 0.297 Uiso 0.58(3) 1 calc R U P B 1
H49B H 0.5800 0.4412 0.3676 0.297 Uiso 0.58(3) 1 calc R U P B 1
H49C H 0.5921 0.4914 0.3680 0.297 Uiso 0.58(3) 1 calc R U P B 1
C49' C 0.4788(11) 0.4360(16) 0.3660(12) 0.23(2) Uiso 0.42(3) 1 d D U P B 2
H49D H 0.4752 0.4355 0.3436 0.343 Uiso 0.42(3) 1 calc R U P B 2
H49E H 0.4722 0.4576 0.3750 0.343 Uiso 0.42(3) 1 calc R U P B 2
H49F H 0.4587 0.4069 0.3745 0.343 Uiso 0.42(3) 1 calc R U P B 2
C50 C 0.5698(5) 0.5302(4) 0.4178(3) 0.156(5) Uani 1 1 d D U . . .
H50A H 0.5681 0.5314 0.3953 0.234 Uiso 1 1 calc R U . . .
H50B H 0.6005 0.5442 0.4242 0.234 Uiso 1 1 calc R U . . .
H50C H 0.5560 0.5456 0.4272 0.234 Uiso 1 1 calc R U . . .
C51 C 0.5845(5) 0.5449(4) 0.5537(3) 0.150(5) Uani 1 1 d D U . . .
H51A H 0.5674 0.5594 0.5498 0.224 Uiso 1 1 calc R U . . .
H51B H 0.6105 0.5577 0.5404 0.224 Uiso 1 1 calc R U . . .
H51C H 0.5937 0.5490 0.5754 0.224 Uiso 1 1 calc R U . . .
C52 C 0.5348(6) 0.4732(5) 0.6034(3) 0.156(5) Uani 1 1 d D U . . .
H52A H 0.5043 0.4571 0.6111 0.187 Uiso 1 1 calc R U . . .
H52B H 0.5464 0.5048 0.6073 0.187 Uiso 1 1 calc R U . . .
C53 C 0.5623(7) 0.4583(6) 0.6212(4) 0.214(8) Uani 1 1 d D U . . .
H53A H 0.5548 0.4288 0.6144 0.320 Uiso 1 1 calc R U . . .
H53B H 0.5564 0.4578 0.6433 0.320 Uiso 1 1 calc R U . . .
H53C H 0.5935 0.4787 0.6172 0.320 Uiso 1 1 calc R U . . .
C54 C 0.4265(5) 0.3029(5) 0.6112(3) 0.142(5) Uani 1 1 d D U . . .
H54A H 0.3957 0.2802 0.6156 0.171 Uiso 1 1 calc R U . . .
H54B H 0.4303 0.3316 0.6176 0.171 Uiso 1 1 calc R U . . .
C55 C 0.4563(5) 0.2934(5) 0.6300(4) 0.165(6) Uani 1 1 d D U . . .
H55A H 0.4497 0.2634 0.6260 0.248 Uiso 1 1 calc R U . . .
H55B H 0.4519 0.2967 0.6519 0.248 Uiso 1 1 calc R U . . .
H55C H 0.4868 0.3140 0.6243 0.248 Uiso 1 1 calc R U . . .
C56 C 0.3935(5) 0.2218(4) 0.5707(3) 0.159(6) Uani 1 1 d D U . . .
H56A H 0.3803 0.2226 0.5904 0.238 Uiso 1 1 calc R U . . .
H56B H 0.4132 0.2100 0.5740 0.238 Uiso 1 1 calc R U . . .
H56C H 0.3704 0.2031 0.5562 0.238 Uiso 1 1 calc R U . . .
C57 C 0.2148(6) 0.0224(7) 0.5449(3) 0.220(7) Uani 1 1 d D U . . .
H57 H 0.2249 0.0096 0.5596 0.263 Uiso 1 1 calc R U . . .
C58 C 0.1827(7) 0.0318(9) 0.5537(3) 0.269(10) Uani 1 1 d D U . . .
H58 H 0.1725 0.0276 0.5744 0.323 Uiso 1 1 calc R U . . .
C59 C 0.1659(7) 0.0474(9) 0.5316(4) 0.263(9) Uani 1 1 d D U . . .
H59 H 0.1430 0.0532 0.5367 0.316 Uiso 1 1 calc R U . . .
C60 C 0.1825(5) 0.0547(7) 0.5020(3) 0.229(8) Uani 1 1 d D U . . .
H60 H 0.1709 0.0649 0.4864 0.274 Uiso 1 1 calc R U . . .
C61 C 0.2166(5) 0.0467(6) 0.4953(3) 0.176(6) Uani 1 1 d D U . . .
C62 C 0.2370(5) 0.0553(6) 0.4651(3) 0.164(6) Uani 1 1 d D U . . .
H62 H 0.2238 0.0617 0.4483 0.197 Uiso 1 1 calc R U . . .
C63 C 0.2930(3) 0.0625(3) 0.43143(19) 0.124(4) Uani 1 1 d DG U . . .
C64 C 0.3374(3) 0.0934(3) 0.42993(19) 0.131(4) Uani 1 1 d G U . . .
H64 H 0.3527 0.1084 0.4481 0.157 Uiso 1 1 calc R U . . .
C65 C 0.3594(2) 0.1023(3) 0.4019(2) 0.126(4) Uani 1 1 d G U . . .
H65 H 0.3898 0.1234 0.4009 0.151 Uiso 1 1 calc R U . . .
C66 C 0.3370(3) 0.0803(3) 0.37540(18) 0.130(4) Uani 1 1 d DG U . . .
C67 C 0.2926(3) 0.0494(3) 0.37689(19) 0.140(5) Uani 1 1 d G U . . .
H67 H 0.2773 0.0344 0.3588 0.168 Uiso 1 1 calc R U . . .
C68 C 0.2706(2) 0.0406(3) 0.4049(2) 0.137(4) Uani 1 1 d G U . . .
H68 H 0.2403 0.0195 0.4059 0.164 Uiso 1 1 calc R U . . .
C69 C 0.3603(4) 0.0911(4) 0.3447(3) 0.128(4) Uani 1 1 d D U . . .
C70 C 0.3841(4) 0.0692(4) 0.3378(3) 0.115(3) Uani 1 1 d D U . . .
C71 C 0.3814(4) 0.0318(4) 0.3534(3) 0.123(4) Uani 1 1 d D U . . .
C72 C 0.4076(5) 0.0205(5) 0.3371(3) 0.129(4) Uani 1 1 d D U . . .
C73 C 0.4269(5) 0.0508(5) 0.3124(4) 0.128(4) Uani 1 1 d D U . . .
C74 C 0.4591(5) 0.0549(4) 0.2917(3) 0.135(4) Uani 1 1 d D U . . .
H74 H 0.4650 0.0314 0.2930 0.162 Uiso 1 1 calc R U . . .
C75 C 0.4845(5) 0.0863(5) 0.2696(3) 0.141(4) Uani 1 1 d D U . . .
C76 C 0.5237(6) 0.0884(6) 0.2534(4) 0.153(5) Uani 1 1 d D U . . .
C77 C 0.5368(5) 0.1242(5) 0.2355(3) 0.147(4) Uani 1 1 d D U . . .
C78 C 0.5107(5) 0.1447(5) 0.2413(3) 0.128(4) Uani 1 1 d D U . . .
C79 C 0.5130(4) 0.1802(5) 0.2257(3) 0.139(4) Uani 1 1 d D U . . .
C80 C 0.4854(5) 0.1981(5) 0.2301(4) 0.158(5) Uani 1 1 d D U . . .
C81 C 0.4863(6) 0.2339(6) 0.2129(4) 0.177(6) Uani 1 1 d D U . . .
C82 C 0.4528(6) 0.2392(6) 0.2249(4) 0.191(6) Uani 1 1 d D U . . .
C83 C 0.4323(6) 0.2070(6) 0.2494(4) 0.180(6) Uani 1 1 d D U . . .
C84 C 0.3982(6) 0.2036(6) 0.2678(4) 0.183(6) Uani 1 1 d D U . . .
H84 H 0.3863 0.2213 0.2618 0.220 Uiso 1 1 calc R U . . .
C85 C 0.3794(5) 0.1776(5) 0.2938(4) 0.165(5) Uani 1 1 d D U . . .
C86 C 0.3507(6) 0.1839(6) 0.3148(4) 0.189(6) Uani 1 1 d D U . . .
C87 C 0.3405(6) 0.1500(6) 0.3369(4) 0.167(5) Uani 1 1 d D U . . .
C88 C 0.3633(5) 0.1273(5) 0.3289(4) 0.140(4) Uani 1 1 d D U . . .
C89 C 0.5504(3) 0.2041(3) 0.2037(2) 0.138(4) Uani 1 1 d DG U . . .
C90 C 0.5469(3) 0.1897(3) 0.1734(2) 0.160(6) Uani 1 1 d G U . . .
H90 H 0.5208 0.1645 0.1667 0.192 Uiso 1 1 calc R U . . .
C91 C 0.5815(3) 0.2122(3) 0.15305(17) 0.156(5) Uani 1 1 d G U . . .
H91 H 0.5791 0.2024 0.1324 0.188 Uiso 1 1 calc R U . . .
C92 C 0.6197(3) 0.2491(3) 0.1629(2) 0.129(4) Uani 1 1 d DG U . . .
C93 C 0.6232(3) 0.2634(3) 0.1932(2) 0.134(4) Uani 1 1 d G U . . .
H93 H 0.6493 0.2886 0.2000 0.161 Uiso 1 1 calc R U . . .
C94 C 0.5886(3) 0.2409(3) 0.21361(17) 0.138(5) Uani 1 1 d G U . . .
H94 H 0.5910 0.2507 0.2343 0.166 Uiso 1 1 calc R U . . .
C95 C 0.6729(5) 0.2551(4) 0.1279(3) 0.125(4) Uani 1 1 d D U . . .
H95 H 0.6667 0.2271 0.1350 0.150 Uiso 1 1 calc R U . . .
C96 C 0.7038(4) 0.2755(4) 0.1027(3) 0.136(4) Uani 1 1 d D U . . .
C97 C 0.7291(5) 0.2590(4) 0.0912(3) 0.163(5) Uani 1 1 d D U . . .
H97 H 0.7261 0.2323 0.0988 0.196 Uiso 1 1 calc R U . . .
C98 C 0.7589(5) 0.2822(5) 0.0684(4) 0.175(6) Uani 1 1 d D U . . .
H98 H 0.7767 0.2717 0.0600 0.210 Uiso 1 1 calc R U . . .
C99 C 0.7628(5) 0.3210(5) 0.0579(3) 0.173(6) Uani 1 1 d D U . . .
H99 H 0.7836 0.3376 0.0424 0.208 Uiso 1 1 calc R U . . .
C100 C 0.7357(4) 0.3353(4) 0.0703(3) 0.147(5) Uani 1 1 d D U . . .
H100 H 0.7381 0.3618 0.0629 0.176 Uiso 1 1 calc R U . . .
C101 C 0.3570(5) 0.0076(4) 0.3821(3) 0.144(5) Uani 1 1 d D U . . .
H10A H 0.3254 -0.0053 0.3788 0.215 Uiso 1 1 calc R U . . .
H10B H 0.3662 0.0281 0.3995 0.215 Uiso 1 1 calc R U . . .
H10C H 0.3636 -0.0157 0.3867 0.215 Uiso 1 1 calc R U . . .
C102 C 0.4165(5) -0.0169(4) 0.3413(3) 0.134(4) Uani 1 1 d D U . . .
H10D H 0.4107 -0.0267 0.3631 0.161 Uiso 1 1 calc R U . . .
H10E H 0.4480 -0.0060 0.3372 0.161 Uiso 1 1 calc R U . . .
C103 C 0.3892(5) -0.0560(4) 0.3205(3) 0.140(5) Uani 1 1 d D U . . .
H10F H 0.3581 -0.0679 0.3251 0.210 Uiso 1 1 calc R U . . .
H10G H 0.3972 -0.0786 0.3242 0.210 Uiso 1 1 calc R U . . .
H10H H 0.3949 -0.0466 0.2989 0.210 Uiso 1 1 calc R U . . .
C104 C 0.5428(6) 0.0589(5) 0.2588(5) 0.175(6) Uani 1 1 d D U . . .
H40A H 0.5570 0.0569 0.2396 0.210 Uiso 0.51(3) 1 calc R U P C 1
H40B H 0.5190 0.0290 0.2641 0.210 Uiso 0.51(3) 1 calc R U P C 1
H40C H 0.5256 0.0354 0.2739 0.210 Uiso 0.49(3) 1 calc R U P C 2
H40D H 0.5739 0.0754 0.2653 0.210 Uiso 0.49(3) 1 calc R U P C 2
C105 C 0.5763(11) 0.0761(12) 0.2847(8) 0.189(17) Uiso 0.51(3) 1 d D U P C 1
H10I H 0.5885 0.0567 0.2874 0.284 Uiso 0.51(3) 1 calc R U P C 1
H10J H 0.5621 0.0771 0.3039 0.284 Uiso 0.51(3) 1 calc R U P C 1
H10K H 0.5999 0.1057 0.2796 0.284 Uiso 0.51(3) 1 calc R U P C 1
C205 C 0.5375(15) 0.0414(14) 0.2259(7) 0.23(2) Uiso 0.49(3) 1 d D U P C 2
H20A H 0.5488 0.0211 0.2247 0.348 Uiso 0.49(3) 1 calc R U P C 2
H20B H 0.5538 0.0659 0.2117 0.348 Uiso 0.49(3) 1 calc R U P C 2
H20C H 0.5063 0.0261 0.2203 0.348 Uiso 0.49(3) 1 calc R U P C 2
C106 C 0.5774(6) 0.1385(6) 0.2161(4) 0.190(7) Uani 1 1 d D U . . .
H10L H 0.5922 0.1224 0.2226 0.285 Uiso 1 1 calc R U . . .
H10M H 0.5974 0.1700 0.2188 0.285 Uiso 1 1 calc R U . . .
H10N H 0.5691 0.1322 0.1943 0.285 Uiso 1 1 calc R U . . .
C107 C 0.5147(6) 0.2622(6) 0.1860(4) 0.206(8) Uani 1 1 d D U . . .
H10O H 0.5008 0.2774 0.1765 0.309 Uiso 1 1 calc R U . . .
H10P H 0.5176 0.2434 0.1706 0.309 Uiso 1 1 calc R U . . .
H10Q H 0.5438 0.2837 0.1937 0.309 Uiso 1 1 calc R U . . .
C108 C 0.4375(8) 0.2703(7) 0.2158(5) 0.222(8) Uani 1 1 d D U . . .
H10R H 0.4055 0.2569 0.2191 0.266 Uiso 1 1 calc R U . . .
H10S H 0.4440 0.2785 0.1937 0.266 Uiso 1 1 calc R U . . .
C109 C 0.4625(9) 0.3101(8) 0.2362(6) 0.271(12) Uani 1 1 d D U . . .
H10T H 0.4782 0.3036 0.2521 0.407 Uiso 1 1 calc R U . . .
H10U H 0.4419 0.3174 0.2460 0.407 Uiso 1 1 calc R U . . .
H10V H 0.4835 0.3349 0.2237 0.407 Uiso 1 1 calc R U . . .
C110 C 0.3345(7) 0.2164(7) 0.3110(5) 0.217(8) Uani 1 1 d D U . . .
H11A H 0.3312 0.2266 0.3316 0.261 Uiso 1 1 calc R U . . .
H11B H 0.3563 0.2422 0.2992 0.261 Uiso 1 1 calc R U . . .
C111 C 0.2912(8) 0.1951(9) 0.2944(6) 0.293(13) Uani 1 1 d D U . . .
H11X H 0.2898 0.1730 0.2800 0.440 Uiso 1 1 calc R U . . .
H11Y H 0.2882 0.2174 0.2828 0.440 Uiso 1 1 calc R U . . .
H11Z H 0.2673 0.1811 0.3094 0.440 Uiso 1 1 calc R U . . .
C112 C 0.3082(6) 0.1434(6) 0.3622(4) 0.187(7) Uani 1 1 d D U . . .
H11C H 0.3030 0.1683 0.3624 0.281 Uiso 1 1 calc R U . . .
H11D H 0.3201 0.1414 0.3821 0.281 Uiso 1 1 calc R U . . .
H11E H 0.2805 0.1163 0.3583 0.281 Uiso 1 1 calc R U . . .
C113 C 0.3546(7) 0.0561(7) 0.2259(4) 0.179(7) Uani 1 1 d D U . . .
C114 C 0.3252(7) 0.0186(6) 0.2073(4) 0.209(8) Uani 1 1 d . U . . .
H11F H 0.3385 0.0003 0.2036 0.314 Uiso 1 1 calc R U . . .
H11G H 0.3200 0.0287 0.1875 0.314 Uiso 1 1 calc R U . . .
H11H H 0.2973 0.0014 0.2182 0.314 Uiso 1 1 calc R U . . .
O4 O 0.5549(4) 0.3727(3) 0.4932(2) 0.170(4) Uani 1 1 d D . . . .
H4B H 0.5693 0.3683 0.4793 0.205 Uiso 1 1 d DR U . . .
H4A H 0.5726 0.3734 0.5067 0.205 Uiso 1 1 d DR U . . .
S1 S 0.3070(2) 0.4418(2) 0.38576(16) 0.222(2) Uani 1 1 d D U . . .
O1 O 0.3365(5) 0.4243(5) 0.3867(3) 0.243(4) Uani 1 1 d D U . . .
O2 O 0.3173(5) 0.4743(5) 0.3632(3) 0.239(4) Uani 1 1 d D U . . .
O3 O 0.2944(5) 0.4476(5) 0.4146(3) 0.250(4) Uani 1 1 d D U . . .
C201 C 0.2541(7) 0.3882(7) 0.3694(5) 0.290(5) Uani 1 1 d D U . . .
F1 F 0.2400(5) 0.3565(6) 0.3895(3) 0.311(5) Uani 1 1 d D U . . .
F2 F 0.2685(5) 0.3804(5) 0.3428(3) 0.301(5) Uani 1 1 d D U . . .
F3 F 0.2267(5) 0.4026(6) 0.3645(3) 0.298(5) Uani 1 1 d D U . . .
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'
N N 0.0066 0.0034 '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'
S S 0.1265 0.1256 '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'
F F 0.0180 0.0106 '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
N1 Zn1 N2 78.2(4) . .
N1 Zn1 N9 99.7(5) . .
N2 Zn1 N9 99.6(5) . .
N1 Zn1 N10 177.5(5) . .
N2 Zn1 N10 102.9(4) . .
N9 Zn1 N10 77.9(5) . .
N1 Zn1 N4 97.2(5) . 2_655
N2 Zn1 N4 170.8(5) . 2_655
N9 Zn1 N4 89.0(5) . 2_655
N10 Zn1 N4 82.0(5) . 2_655
N1 Zn1 N3 86.6(4) . 2_655
N2 Zn1 N3 94.9(4) . 2_655
N9 Zn1 N3 165.0(5) . 2_655
N10 Zn1 N3 95.5(4) . 2_655
N4 Zn1 N3 76.7(4) 2_655 2_655
N12 Zn2 N12 97.5(4) . 3_665
N12 Zn2 N12 97.5(4) . 2_655
N12 Zn2 N12 97.5(4) 3_665 2_655
N12 Zn2 N11 87.0(4) . 2_655
N12 Zn2 N11 173.1(4) 3_665 2_655
N12 Zn2 N11 76.6(4) 2_655 2_655
N12 Zn2 N11 76.6(4) . .
N12 Zn2 N11 87.0(4) 3_665 .
N12 Zn2 N11 173.1(4) 2_655 .
N11 Zn2 N11 99.3(4) 2_655 .
N12 Zn2 N11 173.1(4) . 3_665
N12 Zn2 N11 76.6(4) 3_665 3_665
N12 Zn2 N11 86.9(4) 2_655 3_665
N11 Zn2 N11 99.3(4) 2_655 3_665
N11 Zn2 N11 99.3(4) . 3_665
N13 Zn3 N16 86.0(5) . .
N13 Zn3 N15 167.0(5) . .
N16 Zn3 N15 92.9(5) . .
N13 Zn3 N14 91.6(5) . .
N16 Zn3 N14 164.3(5) . .
N15 Zn3 N14 86.1(5) . .
N13 Zn3 N17 99.5(5) . .
N16 Zn3 N17 95.9(5) . .
N15 Zn3 N17 93.5(4) . .
N14 Zn3 N17 99.8(5) . .
N7 Zn4 N6 86.1(5) . .
N7 Zn4 N5 167.4(5) . .
N6 Zn4 N5 91.7(4) . .
N7 Zn4 N8 92.5(4) . .
N6 Zn4 N8 162.1(4) . .
N5 Zn4 N8 85.8(4) . .
N7 Zn4 O4 95.4(4) . .
N6 Zn4 O4 102.9(4) . .
N5 Zn4 O4 97.2(4) . .
N8 Zn4 O4 95.1(4) . .
C2 N1 C6 117.7(4) . .
C2 N1 Zn1 126.9(7) . .
C6 N1 Zn1 114.4(6) . .
C1 N2 C7 116.1(11) . .
C1 N2 Zn1 112.8(9) . .
C7 N2 Zn1 131.1(8) . .
C39 N3 C36 120.9(12) . .
C39 N3 Zn1 110.2(10) . 3_665
C36 N3 Zn1 128.4(8) . 3_665
C40 N4 C44 117.5(4) . .
C40 N4 Zn1 109.5(8) . 3_665
C44 N4 Zn1 130.6(9) . 3_665
C27 N5 C24 106.0(11) . .
C27 N5 Zn4 124.0(9) . .
C24 N5 Zn4 129.7(9) . .
C29 N6 C32 104.5(12) . .
C29 N6 Zn4 124.8(10) . .
C32 N6 Zn4 130.2(9) . .
C17 N7 C14 105.1(12) . .
C17 N7 Zn4 125.2(10) . .
C14 N7 Zn4 127.3(9) . .
C19 N8 C22 106.1(11) . .
C19 N8 Zn4 122.7(9) . .
C22 N8 Zn4 130.9(9) . .
C57 N9 C61 117.5(4) . .
C57 N9 Zn1 129.1(8) . .
C61 N9 Zn1 113.4(8) . .
C62 N10 C63 122.5(12) . .
C62 N10 Zn1 110.1(10) . .
C63 N10 Zn1 125.6(8) . .
C95 N11 C92 118.3(12) . .
C95 N11 Zn2 112.0(9) . .
C92 N11 Zn2 127.7(8) . .
C100 N12 C96 117.7(4) . .
C100 N12 Zn2 126.5(6) . .
C96 N12 Zn2 115.4(6) . .
C83 N13 C80 106.1(13) . .
C83 N13 Zn3 123.2(10) . .
C80 N13 Zn3 130.2(11) . .
C88 N14 C85 106.2(13) . .
C88 N14 Zn3 129.7(10) . .
C85 N14 Zn3 123.8(10) . .
C73 N15 C70 104.8(12) . .
C73 N15 Zn3 123.8(10) . .
C70 N15 Zn3 131.4(10) . .
C75 N16 C78 103.9(13) . .
C75 N16 Zn3 124.3(10) . .
C78 N16 Zn3 131.9(10) . .
C113 N17 Zn3 170.8(17) . .
N1 C2 C3 123.4(4) . .
N1 C2 H2 118.3 . .
C3 C2 H2 118.3 . .
C4 C3 C2 118.2(4) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 119.6(4) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C4 C5 C6 118.7(4) . .
C4 C5 H5 120.6 . .
C6 C5 H5 120.6 . .
N1 C6 C5 122.1(4) . .
N1 C6 C1 113.8(9) . .
C5 C6 C1 123.9(9) . .
N2 C1 C6 119.7(12) . .
N2 C1 H1 120.1 . .
C6 C1 H1 120.1 . .
C8 C7 C12 120.0 . .
C8 C7 N2 120.8(8) . .
C12 C7 N2 119.2(8) . .
C7 C8 C9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 C11 120.0 . .
C9 C10 C13 117.8(8) . .
C11 C10 C13 121.8(8) . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
C32 C13 C14 125.5(10) . .
C32 C13 C10 117.8(10) . .
C14 C13 C10 116.8(10) . .
N7 C14 C13 123.6(11) . .
N7 C14 C15 108.8(11) . .
C13 C14 C15 127.5(12) . .
C16 C15 C14 108.4(12) . .
C16 C15 C45 122.0(13) . .
C14 C15 C45 129.4(13) . .
C15 C16 C17 105.4(13) . .
C15 C16 C46 130.1(14) . .
C17 C16 C46 124.5(13) . .
N7 C17 C18 120.5(13) . .
N7 C17 C16 112.1(13) . .
C18 C17 C16 127.3(14) . .
C19 C18 C17 130.2(14) . .
C19 C18 H18 114.9 . .
C17 C18 H18 114.9 . .
N8 C19 C18 126.6(13) . .
N8 C19 C20 114.1(12) . .
C18 C19 C20 118.8(13) . .
C21 C20 C19 102.9(12) . .
C21 C20 C48 127.4(13) . .
C19 C20 C48 129.5(13) . .
C20 C21 C22 110.5(12) . .
C20 C21 C50 124.0(12) . .
C22 C21 C50 125.5(12) . .
C23 C22 N8 120.3(11) . .
C23 C22 C21 133.4(12) . .
N8 C22 C21 106.3(11) . .
C22 C23 C24 130.5(10) . .
C22 C23 C33 113.7(10) . .
C24 C23 C33 115.8(10) . .
C23 C24 N5 120.6(11) . .
C23 C24 C25 129.2(12) . .
N5 C24 C25 110.2(11) . .
C26 C25 C24 106.1(12) . .
C26 C25 C51 122.4(12) . .
C24 C25 C51 131.3(12) . .
C25 C26 C27 108.2(12) . .
C25 C26 C52 128.1(13) . .
C27 C26 C52 123.8(13) . .
N5 C27 C28 124.8(13) . .
N5 C27 C26 109.4(13) . .
C28 C27 C26 125.8(13) . .
C27 C28 C29 129.8(14) . .
C27 C28 H28 115.1 . .
C29 C28 H28 115.1 . .
N6 C29 C28 124.1(14) . .
N6 C29 C30 112.8(14) . .
C28 C29 C30 123.1(13) . .
C31 C30 C29 104.9(13) . .
C31 C30 C54 127.6(14) . .
C29 C30 C54 127.5(14) . .
C30 C31 C32 105.9(12) . .
C30 C31 C56 119.2(13) . .
C32 C31 C56 134.8(13) . .
N6 C32 C13 123.3(12) . .
N6 C32 C31 111.7(12) . .
C13 C32 C31 125.0(12) . .
C34 C33 C38 120.0 . .
C34 C33 C23 121.5(7) . .
C38 C33 C23 118.5(7) . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 N3 119.7(7) . .
C35 C36 N3 120.3(7) . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C37 C38 C33 120.0 . .
C37 C38 H38 120.0 . .
C33 C38 H38 120.0 . .
N3 C39 C40 122.8(14) . .
N3 C39 H39 118.6 . .
C40 C39 H39 118.6 . .
N4 C40 C41 123.7(4) . .
N4 C40 C39 117.7(11) . .
C41 C40 C39 118.6(11) . .
C42 C41 C40 118.0(4) . .
C42 C41 H41 121.0 . .
C40 C41 H41 121.0 . .
C41 C42 C43 119.5(4) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C42 C43 C44 119.1(4) . .
C42 C43 H43 120.5 . .
C44 C43 H43 120.5 . .
N4 C44 C43 121.9(4) . .
N4 C44 H44 119.0 . .
C43 C44 H44 119.0 . .
C15 C45 H45A 109.5 . .
C15 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C15 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47 C46 C16 111(2) . .
C47' C46 C16 135(6) . .
C47 C46 H46A 109.3 . .
C16 C46 H46A 109.3 . .
C47 C46 H46B 109.3 . .
C16 C46 H46B 109.3 . .
H46A C46 H46B 108.0 . .
C47' C46 H46C 103.5 . .
C16 C46 H46C 103.5 . .
C47' C46 H46D 103.5 . .
C16 C46 H46D 103.5 . .
H46C C46 H46D 105.3 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C47' H47D 109.5 . .
C46 C47' H47E 109.5 . .
H47D C47' H47E 109.5 . .
C46 C47' H47F 109.5 . .
H47D C47' H47F 109.5 . .
H47E C47' H47F 109.5 . .
C49 C48 C20 111.9(19) . .
C20 C48 C49' 102(2) . .
C49 C48 H48A 109.2 . .
C20 C48 H48A 109.2 . .
C49 C48 H48B 109.2 . .
C20 C48 H48B 109.2 . .
H48A C48 H48B 107.9 . .
C20 C48 H48C 111.3 . .
C49' C48 H48C 111.3 . .
C20 C48 H48D 111.3 . .
C49' C48 H48D 111.3 . .
H48C C48 H48D 109.2 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C49' H49D 109.5 . .
C48 C49' H49E 109.5 . .
H49D C49' H49E 109.5 . .
C48 C49' H49F 109.5 . .
H49D C49' H49F 109.5 . .
H49E C49' H49F 109.5 . .
C21 C50 H50A 109.5 . .
C21 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C21 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C25 C51 H51A 109.5 . .
C25 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C25 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C26 C52 C53 112.4(13) . .
C26 C52 H52A 109.1 . .
C53 C52 H52A 109.1 . .
C26 C52 H52B 109.1 . .
C53 C52 H52B 109.1 . .
H52A C52 H52B 107.8 . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C30 C54 C55 112.8(13) . .
C30 C54 H54A 109.0 . .
C55 C54 H54A 109.0 . .
C30 C54 H54B 109.0 . .
C55 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C31 C56 H56A 109.5 . .
C31 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C31 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N9 C57 C58 123.6(4) . .
N9 C57 H57 118.2 . .
C58 C57 H57 118.2 . .
C59 C58 C57 118.1(4) . .
C59 C58 H58 121.0 . .
C57 C58 H58 121.0 . .
C58 C59 C60 119.5(4) . .
C58 C59 H59 120.2 . .
C60 C59 H59 120.2 . .
C59 C60 C61 118.9(4) . .
C59 C60 H60 120.5 . .
C61 C60 H60 120.5 . .
N9 C61 C60 122.1(4) . .
N9 C61 C62 115.7(12) . .
C60 C61 C62 122.2(12) . .
N10 C62 C61 121.3(15) . .
N10 C62 H62 119.3 . .
C61 C62 H62 119.3 . .
C64 C63 C68 120.0 . .
C64 C63 N10 117.6(9) . .
C68 C63 N10 122.4(9) . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C67 C66 C65 120.0 . .
C67 C66 C69 119.7(9) . .
C65 C66 C69 120.3(9) . .
C66 C67 C68 120.0 . .
C66 C67 H67 120.0 . .
C68 C67 H67 120.0 . .
C67 C68 C63 120.0 . .
C67 C68 H68 120.0 . .
C63 C68 H68 120.0 . .
C88 C69 C70 126.1(11) . .
C88 C69 C66 116.4(12) . .
C70 C69 C66 116.2(11) . .
N15 C70 C69 121.8(12) . .
N15 C70 C71 110.7(12) . .
C69 C70 C71 127.3(12) . .
C72 C71 C70 106.1(12) . .
C72 C71 C101 122.4(13) . .
C70 C71 C101 131.4(13) . .
C71 C72 C73 107.9(13) . .
C71 C72 C102 131.0(14) . .
C73 C72 C102 121.0(13) . .
N15 C73 C74 121.2(14) . .
N15 C73 C72 110.4(13) . .
C74 C73 C72 128.3(14) . .
C73 C74 C75 133.4(15) . .
C73 C74 H74 113.3 . .
C75 C74 H74 113.3 . .
N16 C75 C74 122.3(15) . .
N16 C75 C76 113.5(13) . .
C74 C75 C76 124.2(15) . .
C77 C76 C104 131.8(16) . .
C77 C76 C75 101.0(14) . .
C104 C76 C75 127.0(15) . .
C76 C77 C78 110.9(15) . .
C76 C77 C106 117.2(16) . .
C78 C77 C106 131.5(15) . .
N16 C78 C79 122.0(13) . .
N16 C78 C77 110.5(13) . .
C79 C78 C77 126.8(14) . .
C78 C79 C80 126.6(12) . .
C78 C79 C89 117.0(13) . .
C80 C79 C89 116.3(12) . .
N13 C80 C79 122.8(13) . .
N13 C80 C81 110.3(14) . .
C79 C80 C81 126.8(14) . .
C82 C81 C80 105.8(13) . .
C82 C81 C107 121.5(15) . .
C80 C81 C107 132.6(15) . .
C81 C82 C83 107.3(14) . .
C81 C82 C108 129.8(16) . .
C83 C82 C108 122.9(16) . .
N13 C83 C84 125.6(15) . .
N13 C83 C82 110.5(14) . .
C84 C83 C82 123.9(15) . .
C85 C84 C83 128.9(16) . .
C85 C84 H84 115.5 . .
C83 C84 H84 115.5 . .
N14 C85 C84 123.5(15) . .
N14 C85 C86 113.4(14) . .
C84 C85 C86 123.0(15) . .
C87 C86 C85 101.3(14) . .
C87 C86 C110 131.9(16) . .
C85 C86 C110 126.6(16) . .
C88 C87 C86 109.0(14) . .
C88 C87 C112 133.0(16) . .
C86 C87 C112 118.0(16) . .
N14 C88 C69 124.6(14) . .
N14 C88 C87 110.0(14) . .
C69 C88 C87 125.4(14) . .
C90 C89 C94 120.0 . .
C90 C89 C79 120.2(9) . .
C94 C89 C79 119.8(9) . .
C89 C90 C91 120.0 . .
C89 C90 H90 120.0 . .
C91 C90 H90 120.0 . .
C92 C91 C90 120.0 . .
C92 C91 H91 120.0 . .
C90 C91 H91 120.0 . .
C91 C92 C93 120.0 . .
C91 C92 N11 119.0(8) . .
C93 C92 N11 120.8(8) . .
C94 C93 C92 120.0 . .
C94 C93 H93 120.0 . .
C92 C93 H93 120.0 . .
C93 C94 C89 120.0 . .
C93 C94 H94 120.0 . .
C89 C94 H94 120.0 . .
N11 C95 C96 122.2(13) . .
N11 C95 H95 118.9 . .
C96 C95 H95 118.9 . .
N12 C96 C97 123.6(4) . .
N12 C96 C95 113.3(10) . .
C97 C96 C95 123.0(10) . .
C98 C97 C96 118.0(4) . .
C98 C97 H97 121.0 . .
C96 C97 H97 121.0 . .
C97 C98 C99 119.8(4) . .
C97 C98 H98 120.1 . .
C99 C98 H98 120.1 . .
C98 C99 C100 118.8(4) . .
C98 C99 H99 120.6 . .
C100 C99 H99 120.6 . .
N12 C100 C99 122.0(4) . .
N12 C100 H100 119.0 . .
C99 C100 H100 119.0 . .
C71 C101 H10A 109.5 . .
C71 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C71 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C72 C102 C103 113.9(12) . .
C72 C102 H10D 108.8 . .
C103 C102 H10D 108.8 . .
C72 C102 H10E 108.8 . .
C103 C102 H10E 108.8 . .
H10D C102 H10E 107.7 . .
C102 C103 H10F 109.5 . .
C102 C103 H10G 109.5 . .
H10F C103 H10G 109.5 . .
C102 C103 H10H 109.5 . .
H10F C103 H10H 109.5 . .
H10G C103 H10H 109.5 . .
C76 C104 C105 111.2(19) . .
C76 C104 C205 97(2) . .
C76 C104 H40A 109.4 . .
C105 C104 H40A 109.4 . .
C76 C104 H40B 109.4 . .
C105 C104 H40B 109.4 . .
H40A C104 H40B 108.0 . .
C76 C104 H40C 112.3 . .
C205 C104 H40C 112.3 . .
C76 C104 H40D 112.3 . .
C205 C104 H40D 112.3 . .
H40C C104 H40D 109.9 . .
C104 C105 H10I 109.5 . .
C104 C105 H10J 109.5 . .
H10I C105 H10J 109.5 . .
C104 C105 H10K 109.5 . .
H10I C105 H10K 109.5 . .
H10J C105 H10K 109.5 . .
C104 C205 H20A 109.5 . .
C104 C205 H20B 109.5 . .
H20A C205 H20B 109.5 . .
C104 C205 H20C 109.5 . .
H20A C205 H20C 109.5 . .
H20B C205 H20C 109.5 . .
C77 C106 H10L 109.5 . .
C77 C106 H10M 109.5 . .
H10L C106 H10M 109.5 . .
C77 C106 H10N 109.5 . .
H10L C106 H10N 109.5 . .
H10M C106 H10N 109.5 . .
C81 C107 H10O 109.5 . .
C81 C107 H10P 109.5 . .
H10O C107 H10P 109.5 . .
C81 C107 H10Q 109.5 . .
H10O C107 H10Q 109.5 . .
H10P C107 H10Q 109.5 . .
C82 C108 C109 105.6(19) . .
C82 C108 H10R 110.6 . .
C109 C108 H10R 110.6 . .
C82 C108 H10S 110.6 . .
C109 C108 H10S 110.6 . .
H10R C108 H10S 108.8 . .
C108 C109 H10T 109.5 . .
C108 C109 H10U 109.5 . .
H10T C109 H10U 109.5 . .
C108 C109 H10V 109.5 . .
H10T C109 H10V 109.5 . .
H10U C109 H10V 109.5 . .
C111 C110 C86 110.2(19) . .
C111 C110 H11A 109.6 . .
C86 C110 H11A 109.6 . .
C111 C110 H11B 109.6 . .
C86 C110 H11B 109.6 . .
H11A C110 H11B 108.1 . .
C110 C111 H11X 109.5 . .
C110 C111 H11Y 109.5 . .
H11X C111 H11Y 109.5 . .
C110 C111 H11Z 109.5 . .
H11X C111 H11Z 109.5 . .
H11Y C111 H11Z 109.5 . .
C87 C112 H11C 109.5 . .
C87 C112 H11D 109.5 . .
H11C C112 H11D 109.5 . .
C87 C112 H11E 109.5 . .
H11C C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
N17 C113 C114 165(2) . .
C113 C114 H11F 109.5 . .
C113 C114 H11G 109.5 . .
H11F C114 H11G 109.5 . .
C113 C114 H11H 109.5 . .
H11F C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
Zn4 O4 H4B 134.9 . .
Zn4 O4 H4A 135.1 . .
H4B O4 H4A 89.8 . .
O3 S1 O2 118.8(11) . .
O3 S1 O1 113.0(10) . .
O2 S1 O1 114.6(10) . .
O3 S1 C201 104.1(10) . .
O2 S1 C201 105.1(10) . .
O1 S1 C201 97.7(9) . .
F1 C201 F3 113.6(19) . .
F1 C201 F2 114.7(19) . .
F3 C201 F2 111.5(19) . .
F1 C201 S1 110.4(15) . .
F3 C201 S1 102.2(14) . .
F2 C201 S1 103.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.098(8) .
Zn1 N2 2.122(11) .
Zn1 N9 2.125(9) .
Zn1 N10 2.192(12) .
Zn1 N4 2.220(10) 2_655
Zn1 N3 2.242(11) 2_655
Zn2 N12 2.148(8) .
Zn2 N12 2.148(8) 3_665
Zn2 N12 2.148(8) 2_655
Zn2 N11 2.171(10) 2_655
Zn2 N11 2.171(10) .
Zn2 N11 2.171(10) 3_665
Zn3 N13 2.033(13) .
Zn3 N16 2.046(13) .
Zn3 N15 2.060(11) .
Zn3 N14 2.091(13) .
Zn3 N17 2.281(15) .
Zn4 N7 2.062(12) .
Zn4 N6 2.067(11) .
Zn4 N5 2.069(11) .
Zn4 N8 2.078(11) .
Zn4 O4 2.114(11) .
N1 C2 1.344(4) .
N1 C6 1.346(4) .
N2 C1 1.290(12) .
N2 C7 1.445(10) .
N3 C39 1.261(12) .
N3 C36 1.434(11) .
N3 Zn1 2.242(11) 3_665
N4 C40 1.344(4) .
N4 C44 1.347(4) .
N4 Zn1 2.220(10) 3_665
N5 C27 1.363(12) .
N5 C24 1.412(12) .
N6 C29 1.364(12) .
N6 C32 1.369(12) .
N7 C17 1.387(13) .
N7 C14 1.396(13) .
N8 C19 1.338(12) .
N8 C22 1.402(12) .
N9 C57 1.344(4) .
N9 C61 1.346(4) .
N10 C62 1.277(13) .
N10 C63 1.414(11) .
N11 C95 1.285(12) .
N11 C92 1.436(10) .
N12 C100 1.344(4) .
N12 C96 1.345(4) .
N13 C83 1.367(14) .
N13 C80 1.399(14) .
N14 C88 1.362(13) .
N14 C85 1.367(14) .
N15 C73 1.392(13) .
N15 C70 1.395(12) .
N16 C75 1.370(13) .
N16 C78 1.380(13) .
N17 C113 1.106(14) .
C2 C3 1.382(4) .
C2 H2 0.9500 .
C3 C4 1.372(5) .
C3 H3 0.9500 .
C4 C5 1.383(4) .
C4 H4 0.9500 .
C5 C6 1.390(4) .
C5 H5 0.9500 .
C6 C1 1.469(15) .
C1 H1 0.9500 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C10 1.3900 .
C9 H9 0.9500 .
C10 C11 1.3900 .
C10 C13 1.515(9) .
C11 C12 1.3900 .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C32 1.402(13) .
C13 C14 1.426(13) .
C14 C15 1.483(14) .
C15 C16 1.352(14) .
C15 C45 1.525(14) .
C16 C17 1.459(15) .
C16 C46 1.523(15) .
C17 C18 1.429(19) .
C18 C19 1.403(14) .
C18 H18 0.9500 .
C19 C20 1.425(14) .
C20 C21 1.363(13) .
C20 C48 1.524(14) .
C21 C22 1.448(13) .
C21 C50 1.524(14) .
C22 C23 1.387(13) .
C23 C24 1.412(13) .
C23 C33 1.521(9) .
C24 C25 1.420(15) .
C25 C26 1.373(16) .
C25 C51 1.516(13) .
C26 C27 1.442(17) .
C26 C52 1.491(13) .
C27 C28 1.389(17) .
C28 C29 1.394(18) .
C28 H28 0.9500 .
C29 C30 1.441(18) .
C30 C31 1.393(17) .
C30 C54 1.481(14) .
C31 C32 1.446(17) .
C31 C56 1.523(14) .
C33 C34 1.3900 .
C33 C38 1.3900 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 C36 1.3900 .
C35 H35 0.9500 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.439(15) .
C39 H39 0.9500 .
C40 C41 1.382(4) .
C41 C42 1.376(4) .
C41 H41 0.9500 .
C42 C43 1.381(4) .
C42 H42 0.9500 .
C43 C44 1.390(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47 1.444(17) .
C46 C47' 1.50(2) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C46 H46C 0.9900 .
C46 H46D 0.9900 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C47' H47D 0.9800 .
C47' H47E 0.9800 .
C47' H47F 0.9800 .
C48 C49 1.519(18) .
C48 C49' 1.52(2) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 H48C 0.9900 .
C48 H48D 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C49' H49D 0.9800 .
C49' H49E 0.9800 .
C49' H49F 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.522(15) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.490(14) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 C58 1.382(4) .
C57 H57 0.9500 .
C58 C59 1.375(5) .
C58 H58 0.9500 .
C59 C60 1.382(4) .
C59 H59 0.9500 .
C60 C61 1.392(4) .
C60 H60 0.9500 .
C61 C62 1.455(14) .
C62 H62 0.9500 .
C63 C64 1.3900 .
C63 C68 1.3900 .
C64 C65 1.3900 .
C64 H64 0.9500 .
C65 C66 1.3900 .
C65 H65 0.9500 .
C66 C67 1.3900 .
C66 C69 1.507(9) .
C67 C68 1.3900 .
C67 H67 0.9500 .
C68 H68 0.9500 .
C69 C88 1.407(14) .
C69 C70 1.429(13) .
C70 C71 1.440(17) .
C71 C72 1.370(13) .
C71 C101 1.512(13) .
C72 C73 1.424(18) .
C72 C102 1.509(14) .
C73 C74 1.395(14) .
C74 C75 1.397(12) .
C74 H74 0.9500 .
C75 C76 1.52(2) .
C76 C77 1.350(19) .
C76 C104 1.514(15) .
C77 C78 1.449(15) .
C77 C106 1.512(15) .
C78 C79 1.388(14) .
C79 C80 1.411(14) .
C79 C89 1.499(9) .
C80 C81 1.454(15) .
C81 C82 1.383(15) .
C81 C107 1.534(15) .
C82 C83 1.452(15) .
C82 C108 1.499(16) .
C83 C84 1.395(15) .
C84 C85 1.394(14) .
C84 H84 0.9500 .
C85 C86 1.458(15) .
C86 C87 1.43(2) .
C86 C110 1.521(16) .
C87 C88 1.43(2) .
C87 C112 1.509(15) .
C89 C90 1.3900 .
C89 C94 1.3900 .
C90 C91 1.3900 .
C90 H90 0.9500 .
C91 C92 1.3900 .
C91 H91 0.9500 .
C92 C93 1.3900 .
C93 C94 1.3900 .
C93 H93 0.9500 .
C94 H94 0.9500 .
C95 C96 1.452(15) .
C95 H95 0.9500 .
C96 C97 1.382(4) .
C97 C98 1.372(4) .
C97 H97 0.9500 .
C98 C99 1.380(4) .
C98 H98 0.9500 .
C99 C100 1.392(4) .
C99 H99 0.9500 .
C100 H100 0.9500 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 C103 1.520(13) .
C102 H10D 0.9900 .
C102 H10E 0.9900 .
C103 H10F 0.9800 .
C103 H10G 0.9800 .
C103 H10H 0.9800 .
C104 C105 1.517(18) .
C104 C205 1.527(19) .
C104 H40A 0.9900 .
C104 H40B 0.9900 .
C104 H40C 0.9900 .
C104 H40D 0.9900 .
C105 H10I 0.9800 .
C105 H10J 0.9800 .
C105 H10K 0.9800 .
C205 H20A 0.9800 .
C205 H20B 0.9800 .
C205 H20C 0.9800 .
C106 H10L 0.9800 .
C106 H10M 0.9800 .
C106 H10N 0.9800 .
C107 H10O 0.9800 .
C107 H10P 0.9800 .
C107 H10Q 0.9800 .
C108 C109 1.511(17) .
C108 H10R 0.9900 .
C108 H10S 0.9900 .
C109 H10T 0.9800 .
C109 H10U 0.9800 .
C109 H10V 0.9800 .
C110 C111 1.508(17) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 H11X 0.9800 .
C111 H11Y 0.9800 .
C111 H11Z 0.9800 .
C112 H11C 0.9800 .
C112 H11D 0.9800 .
C112 H11E 0.9800 .
C113 C114 1.45(2) .
C114 H11F 0.9800 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
O4 H4B 0.8500 .
O4 H4A 0.8500 .
S1 O3 1.375(13) .
S1 O2 1.408(13) .
S1 O1 1.453(12) .
S1 C201 2.005(19) .
C201 F1 1.303(17) .
C201 F3 1.309(17) .
C201 F2 1.343(17) .
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
C6 N1 C2 C3 2(3) .
Zn1 N1 C2 C3 169.5(16) .
N1 C2 C3 C4 2(3) .
C2 C3 C4 C5 -5(3) .
C3 C4 C5 C6 3(3) .
C2 N1 C6 C5 -3(2) .
Zn1 N1 C6 C5 -172.7(12) .
C2 N1 C6 C1 -179.0(14) .
Zn1 N1 C6 C1 11.9(17) .
C4 C5 C6 N1 1(3) .
C4 C5 C6 C1 175.9(16) .
C7 N2 C1 C6 -177.8(11) .
Zn1 N2 C1 C6 3.0(17) .
N1 C6 C1 N2 -10(2) .
C5 C6 C1 N2 174.4(15) .
C1 N2 C7 C8 41.9(14) .
Zn1 N2 C7 C8 -139.2(7) .
C1 N2 C7 C12 -137.0(10) .
Zn1 N2 C7 C12 41.9(11) .
C12 C7 C8 C9 0.0 .
N2 C7 C8 C9 -178.8(9) .
C7 C8 C9 C10 0.0 .
C8 C9 C10 C11 0.0 .
C8 C9 C10 C13 173.2(9) .
C9 C10 C11 C12 0.0 .
C13 C10 C11 C12 -172.9(9) .
C10 C11 C12 C7 0.0 .
C8 C7 C12 C11 0.0 .
N2 C7 C12 C11 178.9(9) .
C9 C10 C13 C32 -82.0(12) .
C11 C10 C13 C32 91.1(12) .
C9 C10 C13 C14 99.1(12) .
C11 C10 C13 C14 -87.8(12) .
C17 N7 C14 C13 -177.3(15) .
Zn4 N7 C14 C13 20(2) .
C17 N7 C14 C15 0.5(18) .
Zn4 N7 C14 C15 -162.2(11) .
C32 C13 C14 N7 -2(2) .
C10 C13 C14 N7 177.1(12) .
C32 C13 C14 C15 -179.1(15) .
C10 C13 C14 C15 0(2) .
N7 C14 C15 C16 3(2) .
C13 C14 C15 C16 -179.5(16) .
N7 C14 C15 C45 178.6(18) .
C13 C14 C15 C45 -4(3) .
C14 C15 C16 C17 -5(2) .
C45 C15 C16 C17 179.1(18) .
C14 C15 C16 C46 175(2) .
C45 C15 C16 C46 -1(4) .
C14 N7 C17 C18 -179.9(16) .
Zn4 N7 C17 C18 -17(2) .
C14 N7 C17 C16 -3(2) .
Zn4 N7 C17 C16 159.7(12) .
C15 C16 C17 N7 5(2) .
C46 C16 C17 N7 -174.8(19) .
C15 C16 C17 C18 -179(2) .
C46 C16 C17 C18 1(3) .
N7 C17 C18 C19 3(3) .
C16 C17 C18 C19 -172.8(19) .
C22 N8 C19 C18 171.6(16) .
Zn4 N8 C19 C18 -3(2) .
C22 N8 C19 C20 -1.2(17) .
Zn4 N8 C19 C20 -175.9(11) .
C17 C18 C19 N8 8(3) .
C17 C18 C19 C20 -179.5(18) .
N8 C19 C20 C21 0.9(19) .
C18 C19 C20 C21 -172.5(15) .
N8 C19 C20 C48 176.3(17) .
C18 C19 C20 C48 3(3) .
C19 C20 C21 C22 -0.2(18) .
C48 C20 C21 C22 -175.7(16) .
C19 C20 C21 C50 -178.3(14) .
C48 C20 C21 C50 6(3) .
C19 N8 C22 C23 -179.9(12) .
Zn4 N8 C22 C23 -5.7(18) .
C19 N8 C22 C21 1.0(14) .
Zn4 N8 C22 C21 175.1(9) .
C20 C21 C22 C23 -179.5(15) .
C50 C21 C22 C23 -1(2) .
C20 C21 C22 N8 -0.4(16) .
C50 C21 C22 N8 177.6(13) .
N8 C22 C23 C24 -5(2) .
C21 C22 C23 C24 174.1(14) .
N8 C22 C23 C33 172.7(10) .
C21 C22 C23 C33 -8(2) .
C22 C23 C24 N5 1(2) .
C33 C23 C24 N5 -176.0(10) .
C22 C23 C24 C25 -175.7(13) .
C33 C23 C24 C25 6.8(18) .
C27 N5 C24 C23 -173.4(11) .
Zn4 N5 C24 C23 12.5(17) .
C27 N5 C24 C25 4.3(13) .
Zn4 N5 C24 C25 -169.8(8) .
C23 C24 C25 C26 173.2(13) .
N5 C24 C25 C26 -4.2(14) .
C23 C24 C25 C51 -2(2) .
N5 C24 C25 C51 -179.5(13) .
C24 C25 C26 C27 2.5(15) .
C51 C25 C26 C27 178.3(12) .
C24 C25 C26 C52 -177.4(14) .
C51 C25 C26 C52 -2(2) .
C24 N5 C27 C28 176.6(12) .
Zn4 N5 C27 C28 -8.9(18) .
C24 N5 C27 C26 -2.6(14) .
Zn4 N5 C27 C26 171.9(8) .
C25 C26 C27 N5 0.1(15) .
C52 C26 C27 N5 180.0(13) .
C25 C26 C27 C28 -179.1(13) .
C52 C26 C27 C28 1(2) .
N5 C27 C28 C29 5(2) .
C26 C27 C28 C29 -176.2(14) .
C32 N6 C29 C28 177.6(14) .
Zn4 N6 C29 C28 5.7(19) .
C32 N6 C29 C30 -5.0(16) .
Zn4 N6 C29 C30 -176.9(9) .
C27 C28 C29 N6 -3(2) .
C27 C28 C29 C30 180.0(14) .
N6 C29 C30 C31 4.9(17) .
C28 C29 C30 C31 -177.7(14) .
N6 C29 C30 C54 -177.1(13) .
C28 C29 C30 C54 0(2) .
C29 C30 C31 C32 -2.6(16) .
C54 C30 C31 C32 179.4(14) .
C29 C30 C31 C56 174.3(13) .
C54 C30 C31 C56 -4(2) .
C29 N6 C32 C13 -176.6(13) .
Zn4 N6 C32 C13 -5(2) .
C29 N6 C32 C31 3.2(15) .
Zn4 N6 C32 C31 174.5(9) .
C14 C13 C32 N6 -6(2) .
C10 C13 C32 N6 175.3(11) .
C14 C13 C32 C31 174.3(14) .
C10 C13 C32 C31 -4(2) .
C30 C31 C32 N6 -0.3(16) .
C56 C31 C32 N6 -176.5(15) .
C30 C31 C32 C13 179.6(14) .
C56 C31 C32 C13 3(3) .
C22 C23 C33 C34 96.8(11) .
C24 C23 C33 C34 -85.3(11) .
C22 C23 C33 C38 -81.2(11) .
C24 C23 C33 C38 96.8(10) .
C38 C33 C34 C35 0.0 .
C23 C33 C34 C35 -177.9(9) .
C33 C34 C35 C36 0.0 .
C34 C35 C36 C37 0.0 .
C34 C35 C36 N3 -179.7(9) .
C39 N3 C36 C37 133.9(10) .
Zn1 N3 C36 C37 -55.5(10) 3_665
C39 N3 C36 C35 -46.4(14) .
Zn1 N3 C36 C35 124.2(7) 3_665
C35 C36 C37 C38 0.0 .
N3 C36 C37 C38 179.7(9) .
C36 C37 C38 C33 0.0 .
C34 C33 C38 C37 0.0 .
C23 C33 C38 C37 178.0(9) .
C36 N3 C39 C40 174.3(11) .
Zn1 N3 C39 C40 2.1(16) 3_665
C44 N4 C40 C41 5(2) .
Zn1 N4 C40 C41 -158.9(13) 3_665
C44 N4 C40 C39 -176.1(14) .
Zn1 N4 C40 C39 19.5(16) 3_665
N3 C39 C40 N4 -16(2) .
N3 C39 C40 C41 162.7(14) .
N4 C40 C41 C42 -2(3) .
C39 C40 C41 C42 -179.9(15) .
C40 C41 C42 C43 -2(3) .
C41 C42 C43 C44 2(3) .
C40 N4 C44 C43 -6(3) .
Zn1 N4 C44 C43 154.5(14) 3_665
C42 C43 C44 N4 2(3) .
C15 C16 C46 C47 86(3) .
C17 C16 C46 C47 -94(3) .
C15 C16 C46 C47' -105(9) .
C17 C16 C46 C47' 75(9) .
C21 C20 C48 C49 68(3) .
C19 C20 C48 C49 -106(2) .
C21 C20 C48 C49' -111(3) .
C19 C20 C48 C49' 75(3) .
C25 C26 C52 C53 -105.4(18) .
C27 C26 C52 C53 74.7(19) .
C31 C30 C54 C55 82(2) .
C29 C30 C54 C55 -95.9(18) .
C61 N9 C57 C58 -3(3) .
Zn1 N9 C57 C58 175.1(18) .
N9 C57 C58 C59 5(4) .
C57 C58 C59 C60 -2(5) .
C58 C59 C60 C61 -1(4) .
C57 N9 C61 C60 0(3) .
Zn1 N9 C61 C60 -179.1(15) .
C57 N9 C61 C62 179.6(16) .
Zn1 N9 C61 C62 1(2) .
C59 C60 C61 N9 3(3) .
C59 C60 C61 C62 -177(2) .
C63 N10 C62 C61 -180.0(14) .
Zn1 N10 C62 C61 14(2) .
N9 C61 C62 N10 -11(3) .
C60 C61 C62 N10 169.0(18) .
C62 N10 C63 C64 128.8(13) .
Zn1 N10 C63 C64 -67.7(11) .
C62 N10 C63 C68 -52.2(17) .
Zn1 N10 C63 C68 111.3(9) .
C68 C63 C64 C65 0.0 .
N10 C63 C64 C65 179.1(9) .
C63 C64 C65 C66 0.0 .
C64 C65 C66 C67 0.0 .
C64 C65 C66 C69 177.5(10) .
C65 C66 C67 C68 0.0 .
C69 C66 C67 C68 -177.5(10) .
C66 C67 C68 C63 0.0 .
C64 C63 C68 C67 0.0 .
N10 C63 C68 C67 -179.0(10) .
C67 C66 C69 C88 94.2(12) .
C65 C66 C69 C88 -83.3(13) .
C67 C66 C69 C70 -97.7(12) .
C65 C66 C69 C70 84.8(12) .
C73 N15 C70 C69 -177.4(12) .
Zn3 N15 C70 C69 0.3(18) .
C73 N15 C70 C71 -2.4(14) .
Zn3 N15 C70 C71 175.3(9) .
C88 C69 C70 N15 -5(2) .
C66 C69 C70 N15 -172.0(11) .
C88 C69 C70 C71 -179.2(14) .
C66 C69 C70 C71 14(2) .
N15 C70 C71 C72 0.8(15) .
C69 C70 C71 C72 175.4(13) .
N15 C70 C71 C101 179.3(13) .
C69 C70 C71 C101 -6(2) .
C70 C71 C72 C73 1.2(16) .
C101 C71 C72 C73 -177.5(12) .
C70 C71 C72 C102 -177.2(13) .
C101 C71 C72 C102 4(2) .
C70 N15 C73 C74 -173.0(13) .
Zn3 N15 C73 C74 9.0(18) .
C70 N15 C73 C72 3.2(15) .
Zn3 N15 C73 C72 -174.8(9) .
C71 C72 C73 N15 -2.9(17) .
C102 C72 C73 N15 175.7(12) .
C71 C72 C73 C74 173.0(14) .
C102 C72 C73 C74 -8(2) .
N15 C73 C74 C75 6(3) .
C72 C73 C74 C75 -169.9(16) .
C78 N16 C75 C74 175.7(13) .
Zn3 N16 C75 C74 -5(2) .
C78 N16 C75 C76 -1.0(16) .
Zn3 N16 C75 C76 178.3(9) .
C73 C74 C75 N16 -8(3) .
C73 C74 C75 C76 168.5(16) .
N16 C75 C76 C77 -1.9(18) .
C74 C75 C76 C77 -178.6(15) .
N16 C75 C76 C104 174.6(16) .
C74 C75 C76 C104 -2(3) .
C104 C76 C77 C78 -172.3(18) .
C75 C76 C77 C78 4.0(18) .
C104 C76 C77 C106 1(3) .
C75 C76 C77 C106 177.7(14) .
C75 N16 C78 C79 174.2(14) .
Zn3 N16 C78 C79 -5(2) .
C75 N16 C78 C77 3.5(16) .
Zn3 N16 C78 C77 -175.8(10) .
C76 C77 C78 N16 -5.2(19) .
C106 C77 C78 N16 -177.7(16) .
C76 C77 C78 C79 -175.3(15) .
C106 C77 C78 C79 12(3) .
N16 C78 C79 C80 6(2) .
C77 C78 C79 C80 175.3(16) .
N16 C78 C79 C89 -178.8(12) .
C77 C78 C79 C89 -10(2) .
C83 N13 C80 C79 -180.0(17) .
Zn3 N13 C80 C79 -9(3) .
C83 N13 C80 C81 -2(2) .
Zn3 N13 C80 C81 169.2(12) .
C78 C79 C80 N13 0(3) .
C89 C79 C80 N13 -174.5(14) .
C78 C79 C80 C81 -176.9(17) .
C89 C79 C80 C81 8(3) .
N13 C80 C81 C82 1(2) .
C79 C80 C81 C82 178.7(19) .
N13 C80 C81 C107 -177(2) .
C79 C80 C81 C107 1(3) .
C80 C81 C82 C83 1(2) .
C107 C81 C82 C83 178.9(18) .
C80 C81 C82 C108 -178(2) .
C107 C81 C82 C108 0(4) .
C80 N13 C83 C84 -177(2) .
Zn3 N13 C83 C84 11(3) .
C80 N13 C83 C82 3(2) .
Zn3 N13 C83 C82 -169.6(13) .
C81 C82 C83 N13 -2(3) .
C108 C82 C83 N13 177(2) .
C81 C82 C83 C84 177(2) .
C108 C82 C83 C84 -4(3) .
N13 C83 C84 C85 7(4) .
C82 C83 C84 C85 -172(2) .
C88 N14 C85 C84 -179.4(17) .
Zn3 N14 C85 C84 -5(3) .
C88 N14 C85 C86 4(2) .
Zn3 N14 C85 C86 178.5(12) .
C83 C84 C85 N14 -10(3) .
C83 C84 C85 C86 166(2) .
N14 C85 C86 C87 -4(2) .
C84 C85 C86 C87 -180.0(18) .
N14 C85 C86 C110 -179.3(19) .
C84 C85 C86 C110 4(3) .
C85 C86 C87 C88 1(2) .
C110 C86 C87 C88 177(2) .
C85 C86 C87 C112 -176.0(17) .
C110 C86 C87 C112 -1(3) .
C85 N14 C88 C69 175.8(15) .
Zn3 N14 C88 C69 2(2) .
C85 N14 C88 C87 -3.1(19) .
Zn3 N14 C88 C87 -176.9(11) .
C70 C69 C88 N14 4(2) .
C66 C69 C88 N14 170.8(13) .
C70 C69 C88 C87 -177.3(16) .
C66 C69 C88 C87 -10(2) .
C86 C87 C88 N14 1(2) .
C112 C87 C88 N14 177.9(19) .
C86 C87 C88 C69 -178.0(16) .
C112 C87 C88 C69 -1(3) .
C78 C79 C89 C90 86.3(13) .
C80 C79 C89 C90 -98.2(14) .
C78 C79 C89 C94 -94.3(14) .
C80 C79 C89 C94 81.2(15) .
C94 C89 C90 C91 0.0 .
C79 C89 C90 C91 179.4(11) .
C89 C90 C91 C92 0.0 .
C90 C91 C92 C93 0.0 .
C90 C91 C92 N11 -175.1(10) .
C95 N11 C92 C91 -64.4(14) .
Zn2 N11 C92 C91 98.1(9) .
C95 N11 C92 C93 120.5(12) .
Zn2 N11 C92 C93 -77.0(11) .
C91 C92 C93 C94 0.0 .
N11 C92 C93 C94 175.0(10) .
C92 C93 C94 C89 0.0 .
C90 C89 C94 C93 0.0 .
C79 C89 C94 C93 -179.4(11) .
C92 N11 C95 C96 172.4(12) .
Zn2 N11 C95 C96 7.3(18) .
C100 N12 C96 C97 -1(2) .
Zn2 N12 C96 C97 -175.2(12) .
C100 N12 C96 C95 176.4(12) .
Zn2 N12 C96 C95 2.6(16) .
N11 C95 C96 N12 -7(2) .
N11 C95 C96 C97 170.9(15) .
N12 C96 C97 C98 1(3) .
C95 C96 C97 C98 -176.6(15) .
C96 C97 C98 C99 0(3) .
C97 C98 C99 C100 -1(3) .
C96 N12 C100 C99 1(2) .
Zn2 N12 C100 C99 173.5(12) .
C98 C99 C100 N12 1(3) .
C71 C72 C102 C103 97.5(18) .
C73 C72 C102 C103 -80.7(17) .
C77 C76 C104 C105 88(3) .
C75 C76 C104 C105 -87(2) .
C77 C76 C104 C205 -63(3) .
C75 C76 C104 C205 121(2) .
C81 C82 C108 C109 -93(3) .
C83 C82 C108 C109 89(3) .
C87 C86 C110 C111 -82(3) .
C85 C86 C110 C111 92(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 -0.009 -0.014 0.000 19356 6322 ' '
