#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104398.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_7104398
loop_
_publ_author_name
'Dumitru, Florina'
'Legrand, Yves-Marie'
'Van der Lee, Arie'
'Barboiu, Mihail'
_publ_section_title
;
 Constitutional self-sorting of homochiral supramolecular helical
 single crystals from achiral components.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2667
_journal_page_last               2669
_journal_paper_doi               10.1039/b822619a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
;
C38 H26 F4 N6 Zn, C38 H25 F4 N6 Zn, 4(C F3 O3 S)
;
_chemical_formula_sum            'C40 H26 F10 N6 O6 S2 Zn'
_chemical_formula_weight         1005.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                114.4009(16)
_cell_angle_beta                 91.6422(13)
_cell_angle_gamma                89.7369(12)
_cell_formula_units_Z            4
_cell_length_a                   10.09216(17)
_cell_length_b                   20.3191(4)
_cell_length_c                   22.3161(3)
_cell_measurement_reflns_used    58577
_cell_measurement_temperature    175
_cell_measurement_theta_max      34.6235
_cell_measurement_theta_min      3.8117
_cell_volume                     4165.62(13)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
1 omega -0.27 50.73 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 35.0000 80.0000 -90.0000 0.0000 0.0000 51

2 omega -38.00 70.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 35.0000 -80.0000 -120.0000 0.0000 0.0000 108

3 omega -24.65 10.35 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -35.0000 -100.0000 -190.0000 0.0000 0.0000 35

4 phi -180.00 170.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
20.0000 35.0000 50.0000 - 0.0000 0.0000 350

5 omega 6.00 106.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 35.0000 40.0000 90.0000 0.0000 0.0000 100

6 omega -10.93 24.07 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 35.0000 100.0000 0.0000 0.0000 0.0000 35

7 omega -63.00 37.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -35.0000 40.0000 90.0000 0.0000 0.0000 100

8 omega -37.00 63.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 35.0000 -40.0000 90.0000 0.0000 0.0000 100

9 omega -36.00 63.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 35.0000 -40.0000 120.0000 0.0000 0.0000 99

10 omega -107.00 -6.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -35.0000 -40.0000 90.0000 0.0000 0.0000 101

11 omega -36.00 68.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 35.0000 -80.0000 0.0000 0.0000 0.0000 104

12 omega -36.00 68.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 35.0000 -80.0000 120.0000 0.0000 0.0000 104

;
_diffrn_measurement_device       'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω/2θ
_diffrn_orient_matrix_UB_11      -0.0454013723
_diffrn_orient_matrix_UB_12      0.0150423011
_diffrn_orient_matrix_UB_13      -0.0156966556
_diffrn_orient_matrix_UB_21      0.0423328178
_diffrn_orient_matrix_UB_22      0.0304876954
_diffrn_orient_matrix_UB_23      0.0083613048
_diffrn_orient_matrix_UB_31      0.0330803893
_diffrn_orient_matrix_UB_32      -0.0177841765
_diffrn_orient_matrix_UB_33      -0.0300646466
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            124395
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         34.729
_diffrn_reflns_theta_min         3.829
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'every 50 frames'
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            transparant
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2030
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         2.64
_refine_diff_density_min         -1.21
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1171
_refine_ls_number_reflns         21186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001543
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
10.4 -5.01 7.16
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0583
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0485
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              29
_reflns_limit_k_min              -32
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                21186
_reflns_number_total             31833
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0489
_oxford_refine_ls_scale          2.6653(18)
_oxford_reflns_number_all        31833
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            b822619a.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7104398
#BEGIN Tags that were not found in dictionaries:
_montpellier_publication_code    32Zn2+
_montpellier_structure_analysis_code bar1
_montpellier_compound_description 'PDA-pF-Zn-Tf 2:1'
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Zn1 Zn 0.71933(2) 0.243002(12) 0.246840(9) 0.0196 1.0000 Uani . . . . . . .
N2 N 0.72398(15) 0.29113(8) 0.34674(7) 0.0188 1.0000 Uani . . . . . . .
C3 C 0.81903(17) 0.33915(10) 0.37919(8) 0.0207 1.0000 Uani . . . . . . .
C4 C 0.91998(18) 0.34844(10) 0.33686(9) 0.0220 1.0000 Uani . . . . . . .
N5 N 0.90395(15) 0.31424(8) 0.27443(7) 0.0196 1.0000 Uani . . . . . . .
C6 C 1.00592(18) 0.31641(10) 0.23264(9) 0.0210 1.0000 Uani . . . . . . .
C7 C 0.97155(19) 0.32695(11) 0.17659(9) 0.0246 1.0000 Uani . . . . . . .
C8 C 1.0684(2) 0.32944(13) 0.13471(10) 0.0319 1.0000 Uani . . . . . . .
C9 C 1.1975(2) 0.31878(15) 0.14935(11) 0.0373 1.0000 Uani . . . . . . .
F10 F 1.29332(15) 0.31998(12) 0.10839(8) 0.0586 1.0000 Uani . . . . . . .
C11 C 1.2339(2) 0.30616(18) 0.20329(13) 0.0452 1.0000 Uani . . . . . . .
C12 C 1.1372(2) 0.30584(15) 0.24628(11) 0.0354 1.0000 Uani . . . . . . .
H13 H 1.1615 0.2985 0.2840 0.0447 1.0000 Uiso R . . . . . .
H14 H 1.3227 0.2974 0.2111 0.0584 1.0000 Uiso R . . . . . .
H15 H 1.0454 0.3380 0.0967 0.0393 1.0000 Uiso R . . . . . .
H16 H 0.8805 0.3329 0.1676 0.0292 1.0000 Uiso R . . . . . .
H17 H 0.9938 0.3794 0.3564 0.0251 1.0000 Uiso R . . . . . .
C18 C 0.8221(2) 0.37454(12) 0.44751(9) 0.0279 1.0000 Uani . . . . . . .
C19 C 0.7239(2) 0.35806(14) 0.48168(9) 0.0339 1.0000 Uani . . . . . . .
C20 C 0.6264(2) 0.30753(13) 0.44770(9) 0.0303 1.0000 Uani . . . . . . .
C21 C 0.62999(18) 0.27467(10) 0.37930(8) 0.0217 1.0000 Uani . . . . . . .
C22 C 0.53299(18) 0.22019(10) 0.33744(9) 0.0219 1.0000 Uani . . . . . . .
N23 N 0.54101(15) 0.19634(8) 0.27464(7) 0.0204 1.0000 Uani . . . . . . .
C24 C 0.44347(18) 0.14697(10) 0.23327(9) 0.0230 1.0000 Uani . . . . . . .
C25 C 0.3137(2) 0.14717(13) 0.25293(11) 0.0368 1.0000 Uani . . . . . . .
C26 C 0.2233(2) 0.09701(16) 0.21112(13) 0.0510 1.0000 Uani . . . . . . .
C27 C 0.2634(2) 0.04849(15) 0.15058(12) 0.0437 1.0000 Uani . . . . . . .
F28 F 0.17261(17) 0.00066(11) 0.11024(9) 0.0710 1.0000 Uani . . . . . . .
C29 C 0.3899(2) 0.04686(14) 0.12944(11) 0.0397 1.0000 Uani . . . . . . .
C30 C 0.4805(2) 0.09716(12) 0.17175(10) 0.0319 1.0000 Uani . . . . . . .
H31 H 0.5673 0.0977 0.1582 0.0343 1.0000 Uiso R . . . . . .
H32 H 0.4150 0.0136 0.0883 0.0407 1.0000 Uiso R . . . . . .
H33 H 0.1364 0.0965 0.2242 0.0485 1.0000 Uiso R . . . . . .
H34 H 0.2860 0.1810 0.2942 0.0366 1.0000 Uiso R . . . . . .
H35 H 0.4673 0.2028 0.3559 0.0269 1.0000 Uiso R . . . . . .
H36 H 0.5604 0.2956 0.4700 0.0355 1.0000 Uiso R . . . . . .
H37 H 0.7227 0.3813 0.5276 0.0374 1.0000 Uiso R . . . . . .
H38 H 0.8893 0.4081 0.4704 0.0295 1.0000 Uiso R . . . . . .
N39 N 0.60884(15) 0.32314(8) 0.22008(7) 0.0209 1.0000 Uani . . . . . . .
C40 C 0.57107(18) 0.39369(10) 0.26423(9) 0.0222 1.0000 Uani . . . . . . .
C41 C 0.4935(2) 0.40168(12) 0.31722(10) 0.0306 1.0000 Uani . . . . . . .
C42 C 0.4575(3) 0.47030(13) 0.36155(11) 0.0382 1.0000 Uani . . . . . . .
C43 C 0.5042(3) 0.52895(12) 0.35280(11) 0.0373 1.0000 Uani . . . . . . .
F44 F 0.4709(2) 0.59629(9) 0.39611(8) 0.0567 1.0000 Uani . . . . . . .
C45 C 0.5861(3) 0.52280(12) 0.30256(12) 0.0380 1.0000 Uani . . . . . . .
C46 C 0.6176(2) 0.45419(12) 0.25692(11) 0.0310 1.0000 Uani . . . . . . .
H47 H 0.6703 0.4491 0.2216 0.0383 1.0000 Uiso R . . . . . .
H48 H 0.6200 0.5644 0.2997 0.0468 1.0000 Uiso R . . . . . .
H49 H 0.4021 0.4767 0.3970 0.0452 1.0000 Uiso R . . . . . .
H50 H 0.4652 0.3607 0.3228 0.0376 1.0000 Uiso R . . . . . .
C51 C 0.60495(18) 0.30566(11) 0.15784(9) 0.0231 1.0000 Uani . . . . . . .
C52 C 0.66170(18) 0.23599(10) 0.11472(8) 0.0216 1.0000 Uani . . . . . . .
N53 N 0.72280(15) 0.20115(8) 0.14668(7) 0.0193 1.0000 Uani . . . . . . .
C54 C 0.78418(18) 0.13851(10) 0.11398(8) 0.0221 1.0000 Uani . . . . . . .
C55 C 0.84663(18) 0.10725(10) 0.15680(9) 0.0229 1.0000 Uani . . . . . . .
N56 N 0.83677(15) 0.14124(8) 0.21923(7) 0.0205 1.0000 Uani . . . . . . .
C57 C 0.88731(18) 0.11028(10) 0.26176(9) 0.0221 1.0000 Uani . . . . . . .
C58 C 0.8798(3) 0.03649(12) 0.24458(11) 0.0381 1.0000 Uani . . . . . . .
C59 C 0.9289(4) 0.00901(13) 0.28783(14) 0.0526 1.0000 Uani . . . . . . .
C60 C 0.9843(3) 0.05502(13) 0.34718(12) 0.0421 1.0000 Uani . . . . . . .
F61 F 1.0310(2) 0.02672(9) 0.38899(9) 0.0665 1.0000 Uani . . . . . . .
C62 C 0.9928(3) 0.12819(12) 0.36600(11) 0.0350 1.0000 Uani . . . . . . .
C63 C 0.9430(2) 0.15597(10) 0.32264(10) 0.0274 1.0000 Uani . . . . . . .
H64 H 0.9483 0.2067 0.3350 0.0311 1.0000 Uiso R . . . . . .
H65 H 1.0306 0.1589 0.4067 0.0402 1.0000 Uiso R . . . . . .
H66 H 0.9251 -0.0408 0.2765 0.0611 1.0000 Uiso R . . . . . .
H67 H 0.8419 0.0045 0.2034 0.0447 1.0000 Uiso R . . . . . .
H68 H 0.8926 0.0632 0.1381 0.0263 1.0000 Uiso R . . . . . .
C69 C 0.7844(2) 0.10709(11) 0.04562(9) 0.0280 1.0000 Uani . . . . . . .
C70 C 0.7191(2) 0.14261(12) 0.01190(9) 0.0327 1.0000 Uani . . . . . . .
C71 C 0.6577(2) 0.20835(11) 0.04621(9) 0.0285 1.0000 Uani . . . . . . .
H72 H 0.7162 0.1228 -0.0338 0.0362 1.0000 Uiso R . . . . . .
H73 H 0.8271 0.0629 0.0233 0.0316 1.0000 Uiso R . . . . . .
H74 H 0.5671 0.3362 0.1405 0.0282 1.0000 Uiso R . . . . . .
Zn75 Zn 0.75013(2) 0.744534(12) 0.253738(10) 0.0211 1.0000 Uani . . . . . . .
N76 N 0.58209(16) 0.70242(9) 0.28927(8) 0.0224 1.0000 Uani . . . . . . .
C77 C 0.57679(19) 0.73100(11) 0.35219(9) 0.0246 1.0000 Uani . . . . . . .
C78 C 0.67496(19) 0.78725(11) 0.38986(9) 0.0239 1.0000 Uani . . . . . . .
N79 N 0.76450(16) 0.80016(8) 0.35340(7) 0.0212 1.0000 Uani . . . . . . .
C80 C 0.86208(19) 0.84813(10) 0.38168(9) 0.0238 1.0000 Uani . . . . . . .
C81 C 0.96027(19) 0.85141(10) 0.33544(9) 0.0251 1.0000 Uani . . . . . . .
N82 N 0.93732(16) 0.81459(9) 0.27375(8) 0.0227 1.0000 Uani . . . . . . .
C83 C 1.03773(19) 0.80893(11) 0.22851(9) 0.0247 1.0000 Uani . . . . . . .
C84 C 1.1649(2) 0.78768(14) 0.23801(11) 0.0333 1.0000 Uani . . . . . . .
C85 C 1.2602(2) 0.77866(17) 0.19152(12) 0.0415 1.0000 Uani . . . . . . .
C86 C 1.2268(2) 0.79225(17) 0.13785(12) 0.0408 1.0000 Uani . . . . . . .
F87 F 1.32170(16) 0.78529(13) 0.09402(8) 0.0615 1.0000 Uani . . . . . . .
C88 C 1.1015(2) 0.81285(17) 0.12708(12) 0.0419 1.0000 Uani . . . . . . .
C89 C 1.0052(2) 0.82051(14) 0.17254(11) 0.0332 1.0000 Uani . . . . . . .
H90 H 0.9190 0.8337 0.1657 0.0423 1.0000 Uiso R . . . . . .
H91 H 1.0823 0.8226 0.0904 0.0549 1.0000 Uiso R . . . . . .
H92 H 1.3457 0.7629 0.1970 0.0512 1.0000 Uiso R . . . . . .
H93 H 1.1865 0.7796 0.2751 0.0419 1.0000 Uiso R . . . . . .
H94 H 1.0378 0.8796 0.3515 0.0293 1.0000 Uiso R . . . . . .
C95 C 0.8712(2) 0.88711(13) 0.44947(10) 0.0337 1.0000 Uani . . . . . . .
C96 C 0.7768(2) 0.87499(15) 0.48757(10) 0.0391 1.0000 Uani . . . . . . .
C97 C 0.6776(2) 0.82373(13) 0.45818(10) 0.0328 1.0000 Uani . . . . . . .
H98 H 0.6141 0.8133 0.4828 0.0387 1.0000 Uiso R . . . . . .
H99 H 0.7796 0.9013 0.5335 0.0423 1.0000 Uiso R . . . . . .
H100 H 0.9391 0.9214 0.4685 0.0357 1.0000 Uiso R . . . . . .
H101 H 0.5110 0.7177 0.3735 0.0307 1.0000 Uiso R . . . . . .
C102 C 0.48524(19) 0.65044(11) 0.25112(10) 0.0250 1.0000 Uani . . . . . . .
C103 C 0.3585(2) 0.64860(14) 0.27377(12) 0.0372 1.0000 Uani . . . . . . .
C104 C 0.2708(2) 0.59463(17) 0.23553(15) 0.0510 1.0000 Uani . . . . . . .
C105 C 0.3095(2) 0.54427(16) 0.17582(13) 0.0452 1.0000 Uani . . . . . . .
F106 F 0.22182(19) 0.49262(13) 0.13896(10) 0.0747 1.0000 Uani . . . . . . .
C107 C 0.4334(2) 0.54458(15) 0.15183(12) 0.0401 1.0000 Uani . . . . . . .
C108 C 0.5211(2) 0.59872(13) 0.19007(10) 0.0318 1.0000 Uani . . . . . . .
H109 H 0.6066 0.6002 0.1744 0.0359 1.0000 Uiso R . . . . . .
H110 H 0.4566 0.5089 0.1106 0.0440 1.0000 Uiso R . . . . . .
H111 H 0.1849 0.5916 0.2497 0.0535 1.0000 Uiso R . . . . . .
H112 H 0.3337 0.6828 0.3140 0.0416 1.0000 Uiso R . . . . . .
N113 N 0.76537(16) 0.69839(8) 0.15395(7) 0.0205 1.0000 Uani . . . . . . .
C114 C 0.70402(19) 0.72873(10) 0.11809(8) 0.0222 1.0000 Uani . . . . . . .
C115 C 0.62456(18) 0.79277(10) 0.15655(9) 0.0231 1.0000 Uani . . . . . . .
N116 N 0.62409(16) 0.81461(9) 0.21922(8) 0.0223 1.0000 Uani . . . . . . .
C117 C 0.5576(2) 0.87992(11) 0.25724(10) 0.0255 1.0000 Uani . . . . . . .
C118 C 0.4883(3) 0.88478(13) 0.31177(11) 0.0362 1.0000 Uani . . . . . . .
C119 C 0.4222(3) 0.94765(15) 0.34947(12) 0.0463 1.0000 Uani . . . . . . .
C120 C 0.4297(4) 1.00447(16) 0.33257(15) 0.0574 1.0000 Uani . . . . . . .
F121 F 0.3669(3) 1.06647(12) 0.36962(11) 0.0962 1.0000 Uani . . . . . . .
C122 C 0.4996(5) 1.00205(17) 0.28032(18) 0.0777 1.0000 Uani . . . . . . .
C123 C 0.5637(3) 0.93916(14) 0.24210(14) 0.0519 1.0000 Uani . . . . . . .
H124 H 0.6122 0.9366 0.2056 0.0650 1.0000 Uiso R . . . . . .
H125 H 0.5068 1.0423 0.2706 0.0948 1.0000 Uiso R . . . . . .
H126 H 0.3741 0.9506 0.3856 0.0552 1.0000 Uiso R . . . . . .
H127 H 0.4864 0.8455 0.3229 0.0431 1.0000 Uiso R . . . . . .
H128 H 0.5745 0.8172 0.1352 0.0283 1.0000 Uiso R . . . . . .
C129 C 0.7192(2) 0.70251(11) 0.05062(9) 0.0292 1.0000 Uani . . . . . . .
C130 C 0.8032(3) 0.64412(12) 0.02110(10) 0.0350 1.0000 Uani . . . . . . .
C131 C 0.8685(2) 0.61348(11) 0.05883(10) 0.0308 1.0000 Uani . . . . . . .
C132 C 0.84611(19) 0.64232(10) 0.12595(9) 0.0235 1.0000 Uani . . . . . . .
C133 C 0.90602(19) 0.61419(10) 0.17113(9) 0.0230 1.0000 Uani . . . . . . .
N134 N 0.88089(15) 0.64591(8) 0.23259(7) 0.0210 1.0000 Uani . . . . . . .
C135 C 0.92995(17) 0.61567(10) 0.27594(9) 0.0215 1.0000 Uani . . . . . . .
C136 C 0.9721(2) 0.66189(11) 0.33934(10) 0.0298 1.0000 Uani . . . . . . .
C137 C 1.0228(3) 0.63415(12) 0.38253(11) 0.0355 1.0000 Uani . . . . . . .
C138 C 1.0291(3) 0.56085(12) 0.36109(11) 0.0346 1.0000 Uani . . . . . . .
F139 F 1.0783(2) 0.53252(9) 0.40260(8) 0.0558 1.0000 Uani . . . . . . .
C140 C 0.9879(3) 0.51367(12) 0.29900(11) 0.0385 1.0000 Uani . . . . . . .
C141 C 0.9367(2) 0.54128(11) 0.25595(10) 0.0296 1.0000 Uani . . . . . . .
H142 H 0.9061 0.5098 0.2137 0.0361 1.0000 Uiso R . . . . . .
H143 H 0.9937 0.4637 0.2860 0.0467 1.0000 Uiso R . . . . . .
H144 H 1.0518 0.6655 0.4254 0.0407 1.0000 Uiso R . . . . . .
H145 H 0.9680 0.7115 0.3527 0.0342 1.0000 Uiso R . . . . . .
H146 H 0.9622 0.5743 0.1547 0.0286 1.0000 Uiso R . . . . . .
H147 H 0.9258 0.5747 0.0400 0.0366 1.0000 Uiso R . . . . . .
H148 H 0.8156 0.6259 -0.0241 0.0413 1.0000 Uiso R . . . . . .
H149 H 0.6755 0.7232 0.0262 0.0340 1.0000 Uiso R . . . . . .
S150 S 0.23541(5) 0.31340(3) 0.43591(3) 0.0302 1.0000 Uani . . . . . . .
O151 O 0.2943(2) 0.31413(12) 0.37802(9) 0.0521 1.0000 Uani . . . . . . .
O152 O 0.3102(2) 0.27467(13) 0.46549(13) 0.0560 1.0000 Uani . . . . . . .
O153 O 0.09506(19) 0.30236(12) 0.43090(14) 0.0608 1.0000 Uani . . . . . . .
C154 C 0.2526(3) 0.40809(15) 0.49315(13) 0.0445 1.0000 Uani . . . . . . .
F155 F 0.3778(2) 0.43029(11) 0.49744(10) 0.0655 1.0000 Uani . . . . . . .
F156 F 0.2177(3) 0.41986(15) 0.55296(10) 0.0913 1.0000 Uani . . . . . . .
F157 F 0.1787(3) 0.44899(10) 0.47194(13) 0.0862 1.0000 Uani . . . . . . .
S158 S 0.70544(6) 0.90318(3) 0.05887(3) 0.0329 1.0000 Uani . . . . . . .
O159 O 0.6042(2) 0.84986(12) 0.03130(13) 0.0585 1.0000 Uani . . . . . . .
O160 O 0.7726(2) 0.89909(13) 0.11522(9) 0.0573 1.0000 Uani . . . . . . .
O161 O 0.6747(2) 0.97439(12) 0.06581(15) 0.0708 1.0000 Uani . . . . . . .
C162 C 0.8355(4) 0.87599(18) -0.00075(15) 0.0558 1.0000 Uani . . . . . . .
F163 F 0.8893(2) 0.81401(12) -0.00655(11) 0.0798 1.0000 Uani . . . . . . .
F164 F 0.9322(3) 0.92588(16) 0.01904(17) 0.1133 1.0000 Uani . . . . . . .
F165 F 0.7945(4) 0.8678(2) -0.05920(12) 0.1220 1.0000 Uani . . . . . . .
S166 S 0.79688(6) 0.41985(4) 0.06593(3) 0.0389 1.0000 Uani . . . . . . .
O167 O 0.92136(19) 0.44635(11) 0.05744(10) 0.0487 1.0000 Uani . . . . . . .
O168 O 0.7305(3) 0.4718(2) 0.12142(12) 0.1068 1.0000 Uani . . . . . . .
O169 O 0.7940(4) 0.34867(19) 0.0604(2) 0.1284 1.0000 Uani . . . . . . .
C170 C 0.6930(4) 0.41648(17) -0.00262(14) 0.0542 1.0000 Uani . . . . . . .
F171 F 0.6684(3) 0.48223(14) 0.00225(15) 0.1084 1.0000 Uani . . . . . . .
F172 F 0.5776(3) 0.38708(17) -0.00405(15) 0.1049 1.0000 Uani . . . . . . .
F173 F 0.7456(3) 0.37984(17) -0.05909(10) 0.1078 1.0000 Uani . . . . . . .
S174 S 0.25187(8) 0.81607(4) 0.44977(3) 0.0465 1.0000 Uani . . . . . . .
O175 O 0.3464(3) 0.76720(16) 0.45634(15) 0.0736 1.0000 Uani . . . . . . .
O176 O 0.2693(6) 0.8253(2) 0.39167(16) 0.1364 1.0000 Uani . . . . . . .
O177 O 0.1224(3) 0.80530(15) 0.46551(19) 0.0928 1.0000 Uani . . . . . . .
C178 C 0.3006(4) 0.9010(2) 0.5140(2) 0.0844 1.0000 Uani . . . . . . .
F179 F 0.4175(2) 0.92473(15) 0.50640(15) 0.0958 1.0000 Uani . . . . . . .
F180 F 0.2971(5) 0.9038(3) 0.57118(14) 0.1939 1.0000 Uani . . . . . . .
F181 F 0.2158(4) 0.95161(16) 0.5112(4) 0.2177 1.0000 Uani . . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 . Zn1 . N5 . 75.16(6) yes
N2 . Zn1 . N23 . 76.11(6) yes
N5 . Zn1 . N23 . 151.23(5) yes
N2 . Zn1 . N39 . 102.50(6) yes
N5 . Zn1 . N39 . 90.98(6) yes
N23 . Zn1 . N39 . 96.59(6) yes
N2 . Zn1 . N53 . 175.66(6) yes
N5 . Zn1 . N53 . 100.91(6) yes
N23 . Zn1 . N53 . 107.86(6) yes
N39 . Zn1 . N53 . 75.53(6) yes
N2 . Zn1 . N56 . 106.03(6) yes
N5 . Zn1 . N56 . 93.01(5) yes
N23 . Zn1 . N56 . 93.48(6) yes
N39 . Zn1 . N56 . 151.27(5) yes
N53 . Zn1 . N56 . 75.78(6) yes
Zn1 . N2 . C3 . 120.24(12) yes
Zn1 . N2 . C21 . 119.09(12) yes
C3 . N2 . C21 . 120.66(15) yes
N2 . C3 . C4 . 114.38(15) yes
N2 . C3 . C18 . 121.38(17) yes
C4 . C3 . C18 . 124.19(17) yes
C3 . C4 . N5 . 118.18(16) yes
C3 . C4 . H17 . 119.5 no
N5 . C4 . H17 . 122.3 no
Zn1 . N5 . C4 . 111.89(12) yes
Zn1 . N5 . C6 . 128.07(11) yes
C4 . N5 . C6 . 119.40(15) yes
N5 . C6 . C7 . 118.88(16) yes
N5 . C6 . C12 . 120.75(16) yes
C7 . C6 . C12 . 120.33(17) yes
C6 . C7 . C8 . 120.47(18) yes
C6 . C7 . H16 . 119.0 no
C8 . C7 . H16 . 120.6 no
C7 . C8 . C9 . 117.94(19) yes
C7 . C8 . H15 . 120.7 no
C9 . C8 . H15 . 121.4 no
C8 . C9 . F10 . 118.7(2) yes
C8 . C9 . C11 . 122.86(19) yes
F10 . C9 . C11 . 118.4(2) yes
C9 . C11 . C12 . 119.1(2) yes
C9 . C11 . H14 . 120.8 no
C12 . C11 . H14 . 120.1 no
C11 . C12 . C6 . 119.21(19) yes
C11 . C12 . H13 . 119.8 no
C6 . C12 . H13 . 121.0 no
C3 . C18 . C19 . 118.22(18) yes
C3 . C18 . H38 . 121.4 no
C19 . C18 . H38 . 120.3 no
C18 . C19 . C20 . 120.07(17) yes
C18 . C19 . H37 . 120.3 no
C20 . C19 . H37 . 119.6 no
C19 . C20 . C21 . 118.20(18) yes
C19 . C20 . H36 . 121.0 no
C21 . C20 . H36 . 120.8 no
C20 . C21 . N2 . 121.45(17) yes
C20 . C21 . C22 . 123.69(17) yes
N2 . C21 . C22 . 114.85(15) yes
C21 . C22 . N23 . 118.57(16) yes
C21 . C22 . H35 . 120.9 no
N23 . C22 . H35 . 120.5 no
Zn1 . N23 . C22 . 111.26(12) yes
Zn1 . N23 . C24 . 129.25(12) yes
C22 . N23 . C24 . 119.49(15) yes
N23 . C24 . C25 . 121.95(17) yes
N23 . C24 . C30 . 118.27(16) yes
C25 . C24 . C30 . 119.78(18) yes
C24 . C25 . C26 . 119.53(19) yes
C24 . C25 . H34 . 121.2 no
C26 . C25 . H34 . 119.2 no
C25 . C26 . C27 . 119.1(2) yes
C25 . C26 . H33 . 119.9 no
C27 . C26 . H33 . 121.0 no
C26 . C27 . F28 . 117.9(2) yes
C26 . C27 . C29 . 123.0(2) yes
F28 . C27 . C29 . 119.0(2) yes
C27 . C29 . C30 . 117.6(2) yes
C27 . C29 . H32 . 121.7 no
C30 . C29 . H32 . 120.7 no
C29 . C30 . C24 . 120.91(19) yes
C29 . C30 . H31 . 119.3 no
C24 . C30 . H31 . 119.7 no
Zn1 . N39 . C40 . 126.19(11) yes
Zn1 . N39 . C51 . 112.50(13) yes
C40 . N39 . C51 . 119.91(16) yes
N39 . C40 . C41 . 119.06(17) yes
N39 . C40 . C46 . 120.55(16) yes
C41 . C40 . C46 . 120.28(18) yes
C40 . C41 . C42 . 119.9(2) yes
C40 . C41 . H50 . 119.9 no
C42 . C41 . H50 . 120.2 no
C41 . C42 . C43 . 118.5(2) yes
C41 . C42 . H49 . 121.0 no
C43 . C42 . H49 . 120.5 no
C42 . C43 . F44 . 119.1(2) yes
C42 . C43 . C45 . 122.9(2) yes
F44 . C43 . C45 . 118.0(2) yes
C43 . C45 . C46 . 118.5(2) yes
C43 . C45 . H48 . 120.3 no
C46 . C45 . H48 . 121.2 no
C40 . C46 . C45 . 119.88(19) yes
C40 . C46 . H47 . 120.6 no
C45 . C46 . H47 . 119.5 no
N39 . C51 . C52 . 118.01(17) yes
N39 . C51 . H74 . 121.0 no
C52 . C51 . H74 . 121.0 no
C51 . C52 . N53 . 114.23(15) yes
C51 . C52 . C71 . 124.15(18) yes
N53 . C52 . C71 . 121.58(18) yes
C52 . N53 . Zn1 . 119.48(12) yes
C52 . N53 . C54 . 121.03(15) yes
Zn1 . N53 . C54 . 119.48(12) yes
N53 . C54 . C55 . 114.03(15) yes
N53 . C54 . C69 . 121.04(18) yes
C55 . C54 . C69 . 124.92(18) yes
C54 . C55 . N56 . 118.54(17) yes
C54 . C55 . H68 . 120.0 no
N56 . C55 . H68 . 121.4 no
Zn1 . N56 . C55 . 112.16(13) yes
Zn1 . N56 . C57 . 127.50(12) yes
C55 . N56 . C57 . 120.10(16) yes
N56 . C57 . C58 . 121.61(17) yes
N56 . C57 . C63 . 118.55(16) yes
C58 . C57 . C63 . 119.82(18) yes
C57 . C58 . C59 . 119.5(2) yes
C57 . C58 . H67 . 121.1 no
C59 . C58 . H67 . 119.4 no
C58 . C59 . C60 . 119.5(2) yes
C58 . C59 . H66 . 120.2 no
C60 . C59 . H66 . 120.3 no
C59 . C60 . F61 . 118.4(2) yes
C59 . C60 . C62 . 122.6(2) yes
F61 . C60 . C62 . 119.0(2) yes
C60 . C62 . C63 . 117.93(19) yes
C60 . C62 . H65 . 121.7 no
C63 . C62 . H65 . 120.4 no
C57 . C63 . C62 . 120.57(18) yes
C57 . C63 . H64 . 120.5 no
C62 . C63 . H64 . 118.9 no
C54 . C69 . C70 . 118.25(19) yes
C54 . C69 . H73 . 120.1 no
C70 . C69 . H73 . 121.6 no
C69 . C70 . C71 . 120.39(17) yes
C69 . C70 . H72 . 120.5 no
C71 . C70 . H72 . 119.1 no
C52 . C71 . C70 . 117.70(19) yes
N76 . Zn75 . N79 . 76.36(6) yes
N76 . Zn75 . N82 . 150.70(6) yes
N79 . Zn75 . N82 . 74.49(6) yes
N76 . Zn75 . N113 . 113.67(6) yes
N79 . Zn75 . N113 . 169.95(6) yes
N82 . Zn75 . N113 . 95.46(6) yes
N76 . Zn75 . N116 . 94.90(6) yes
N79 . Zn75 . N116 . 104.62(6) yes
N82 . Zn75 . N116 . 95.20(6) yes
N113 . Zn75 . N116 . 75.82(6) yes
N76 . Zn75 . N134 . 95.12(6) yes
N79 . Zn75 . N134 . 104.17(6) yes
N82 . Zn75 . N134 . 89.16(6) yes
N113 . Zn75 . N134 . 75.24(6) yes
N116 . Zn75 . N134 . 151.01(6) yes
Zn75 . N76 . C77 . 112.37(13) yes
Zn75 . N76 . C102 . 127.82(12) yes
C77 . N76 . C102 . 119.81(16) yes
N76 . C77 . C78 . 118.19(16) yes
N76 . C77 . H101 . 121.0 no
C78 . C77 . H101 . 120.8 no
C77 . C78 . N79 . 114.52(16) yes
C77 . C78 . C97 . 123.73(18) yes
N79 . C78 . C97 . 121.74(19) yes
C78 . N79 . Zn75 . 118.49(13) yes
C78 . N79 . C80 . 120.58(16) yes
Zn75 . N79 . C80 . 120.93(12) yes
N79 . C80 . C81 . 114.13(16) yes
N79 . C80 . C95 . 121.23(18) yes
C81 . C80 . C95 . 124.52(18) yes
C80 . C81 . N82 . 118.12(17) yes
C80 . C81 . H94 . 120.0 no
N82 . C81 . H94 . 121.9 no
Zn75 . N82 . C81 . 112.02(13) yes
Zn75 . N82 . C83 . 127.06(12) yes
C81 . N82 . C83 . 119.39(16) yes
N82 . C83 . C84 . 120.21(17) yes
N82 . C83 . C89 . 119.24(18) yes
C84 . C83 . C89 . 120.44(18) yes
C83 . C84 . C85 . 119.6(2) yes
C83 . C84 . H93 . 120.5 no
C85 . C84 . H93 . 119.9 no
C84 . C85 . C86 . 118.9(2) yes
C84 . C85 . H92 . 120.0 no
C86 . C85 . H92 . 121.1 no
C85 . C86 . F87 . 118.2(2) yes
C85 . C86 . C88 . 122.6(2) yes
F87 . C86 . C88 . 119.1(2) yes
C86 . C88 . C89 . 118.8(2) yes
C86 . C88 . H91 . 120.6 no
C89 . C88 . H91 . 120.6 no
C83 . C89 . C88 . 119.6(2) yes
C83 . C89 . H90 . 120.3 no
C88 . C89 . H90 . 120.1 no
C80 . C95 . C96 . 118.5(2) yes
C80 . C95 . H100 . 120.2 no
C96 . C95 . H100 . 121.3 no
C95 . C96 . C97 . 120.15(19) yes
C95 . C96 . H99 . 120.2 no
C97 . C96 . H99 . 119.6 no
C78 . C97 . C96 . 117.79(19) yes
C78 . C97 . H98 . 120.1 no
C96 . C97 . H98 . 122.1 no
N76 . C102 . C103 . 122.23(18) yes
N76 . C102 . C108 . 117.97(17) yes
C103 . C102 . C108 . 119.77(19) yes
C102 . C103 . C104 . 119.4(2) yes
C102 . C103 . H112 . 120.4 no
C104 . C103 . H112 . 120.2 no
C103 . C104 . C105 . 119.3(2) yes
C103 . C104 . H111 . 121.4 no
C105 . C104 . H111 . 119.2 no
C104 . C105 . F106 . 118.4(2) yes
C104 . C105 . C107 . 122.8(2) yes
F106 . C105 . C107 . 118.8(2) yes
C105 . C107 . C108 . 117.8(2) yes
C105 . C107 . H110 . 120.4 no
C108 . C107 . H110 . 121.8 no
C102 . C108 . C107 . 120.8(2) yes
C102 . C108 . H109 . 119.9 no
C107 . C108 . H109 . 119.2 no
Zn75 . N113 . C114 . 119.36(12) yes
Zn75 . N113 . C132 . 119.61(12) yes
C114 . N113 . C132 . 120.74(15) yes
N113 . C114 . C115 . 114.42(15) yes
N113 . C114 . C129 . 121.53(18) yes
C115 . C114 . C129 . 124.01(18) yes
C114 . C115 . N116 . 118.52(17) yes
C114 . C115 . H128 . 120.7 no
N116 . C115 . H128 . 120.8 no
Zn75 . N116 . C115 . 111.83(13) yes
Zn75 . N116 . C117 . 129.00(12) yes
C115 . N116 . C117 . 118.94(16) yes
N116 . C117 . C118 . 119.29(18) yes
N116 . C117 . C123 . 121.33(18) yes
C118 . C117 . C123 . 119.4(2) yes
C117 . C118 . C119 . 120.5(2) yes
C117 . C118 . H127 . 119.6 no
C119 . C118 . H127 . 120.0 no
C118 . C119 . C120 . 118.3(2) yes
C118 . C119 . H126 . 120.5 no
C120 . C119 . H126 . 121.2 no
C119 . C120 . F121 . 118.8(2) yes
C119 . C120 . C122 . 122.6(2) yes
F121 . C120 . C122 . 118.6(3) yes
C120 . C122 . C123 . 119.1(3) yes
C120 . C122 . H125 . 121.5 no
C123 . C122 . H125 . 119.4 no
C117 . C123 . C122 . 120.1(2) yes
C117 . C123 . H124 . 119.8 no
C122 . C123 . H124 . 120.1 no
C114 . C129 . C130 . 118.04(19) yes
C114 . C129 . H149 . 120.9 no
C130 . C129 . H149 . 121.0 no
C129 . C130 . C131 . 120.20(18) yes
C129 . C130 . H148 . 119.5 no
C131 . C130 . H148 . 120.3 no
C130 . C131 . C132 . 118.07(19) yes
C130 . C131 . H147 . 121.4 no
C132 . C131 . H147 . 120.5 no
C131 . C132 . N113 . 121.40(18) yes
C131 . C132 . C133 . 123.75(18) yes
N113 . C132 . C133 . 114.85(15) yes
C132 . C133 . N134 . 118.67(16) yes
C132 . C133 . H146 . 119.4 no
N134 . C133 . H146 . 121.9 no
Zn75 . N134 . C133 . 111.23(12) yes
Zn75 . N134 . C135 . 129.69(12) yes
C133 . N134 . C135 . 119.02(16) yes
N134 . C135 . C136 . 118.88(17) yes
N134 . C135 . C141 . 121.18(16) yes
C136 . C135 . C141 . 119.94(17) yes
C135 . C136 . C137 . 120.36(19) yes
C135 . C136 . H145 . 120.1 no
C137 . C136 . H145 . 119.5 no
C136 . C137 . C138 . 118.16(19) yes
C136 . C137 . H144 . 120.3 no
C138 . C137 . H144 . 121.5 no
C137 . C138 . F139 . 119.15(19) yes
C137 . C138 . C140 . 123.0(2) yes
F139 . C138 . C140 . 117.8(2) yes
C138 . C140 . C141 . 118.9(2) yes
C138 . C140 . H143 . 120.6 no
C141 . C140 . H143 . 120.5 no
C135 . C141 . C140 . 119.62(18) yes
C135 . C141 . H142 . 120.4 no
C140 . C141 . H142 . 119.9 no
O151 . S150 . O152 . 113.72(13) yes
O151 . S150 . O153 . 114.98(15) yes
O152 . S150 . O153 . 116.57(14) yes
O151 . S150 . C154 . 101.17(13) yes
O152 . S150 . C154 . 105.07(15) yes
O153 . S150 . C154 . 102.73(13) yes
S150 . C154 . F155 . 110.8(2) yes
S150 . C154 . F156 . 112.6(2) yes
F155 . C154 . F156 . 107.1(2) yes
S150 . C154 . F157 . 109.91(18) yes
F155 . C154 . F157 . 107.6(3) yes
F156 . C154 . F157 . 108.7(3) yes
O159 . S158 . O160 . 112.59(14) yes
O159 . S158 . O161 . 116.90(15) yes
O160 . S158 . O161 . 115.01(17) yes
O159 . S158 . C162 . 105.30(16) yes
O160 . S158 . C162 . 101.48(15) yes
O161 . S158 . C162 . 103.21(15) yes
S158 . C162 . F163 . 111.4(2) yes
S158 . C162 . F164 . 109.7(2) yes
F163 . C162 . F164 . 107.2(3) yes
S158 . C162 . F165 . 113.2(3) yes
F163 . C162 . F165 . 107.3(3) yes
F164 . C162 . F165 . 107.9(3) yes
O167 . S166 . O168 . 111.51(17) yes
O167 . S166 . O169 . 116.4(2) yes
O168 . S166 . O169 . 115.4(3) yes
O167 . S166 . C170 . 105.48(15) yes
O168 . S166 . C170 . 102.46(17) yes
O169 . S166 . C170 . 103.66(16) yes
S166 . C170 . F171 . 110.5(2) yes
S166 . C170 . F172 . 112.0(2) yes
F171 . C170 . F172 . 105.9(3) yes
S166 . C170 . F173 . 112.7(3) yes
F171 . C170 . F173 . 108.4(3) yes
F172 . C170 . F173 . 106.9(3) yes
O175 . S174 . O176 . 111.1(3) yes
O175 . S174 . O177 . 114.25(19) yes
O176 . S174 . O177 . 117.9(3) yes
O175 . S174 . C178 . 103.3(2) yes
O176 . S174 . C178 . 104.4(2) yes
O177 . S174 . C178 . 103.79(18) yes
S174 . C178 . F179 . 114.2(3) yes
S174 . C178 . F180 . 115.1(4) yes
F179 . C178 . F180 . 108.5(4) yes
S174 . C178 . F181 . 107.6(4) yes
F179 . C178 . F181 . 103.4(4) yes
F180 . C178 . F181 . 107.1(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N2 . 2.0302(14) yes
Zn1 . N5 . 2.2735(15) yes
Zn1 . N23 . 2.2555(15) yes
Zn1 . N39 . 2.2361(16) yes
Zn1 . N53 . 2.0383(14) yes
Zn1 . N56 . 2.2420(16) yes
N2 . C3 . 1.335(2) yes
N2 . C21 . 1.335(2) yes
C3 . C4 . 1.473(2) yes
C3 . C18 . 1.391(2) yes
C4 . N5 . 1.280(2) yes
C4 . H17 . 0.949 no
N5 . C6 . 1.421(2) yes
C6 . C7 . 1.388(3) yes
C6 . C12 . 1.387(3) yes
C7 . C8 . 1.387(3) yes
C7 . H16 . 0.952 no
C8 . C9 . 1.371(3) yes
C8 . H15 . 0.957 no
C9 . F10 . 1.357(2) yes
C9 . C11 . 1.371(3) yes
C11 . C12 . 1.390(3) yes
C11 . H14 . 0.938 no
C12 . H13 . 0.939 no
C18 . C19 . 1.391(3) yes
C18 . H38 . 0.939 no
C19 . C20 . 1.386(3) yes
C19 . H37 . 0.936 no
C20 . C21 . 1.392(2) yes
C20 . H36 . 0.933 no
C21 . C22 . 1.470(3) yes
C22 . N23 . 1.285(2) yes
C22 . H35 . 0.934 no
N23 . C24 . 1.421(2) yes
C24 . C25 . 1.393(3) yes
C24 . C30 . 1.388(3) yes
C25 . C26 . 1.384(3) yes
C25 . H34 . 0.942 no
C26 . C27 . 1.374(3) yes
C26 . H33 . 0.934 no
C27 . F28 . 1.354(3) yes
C27 . C29 . 1.369(3) yes
C29 . C30 . 1.391(3) yes
C29 . H32 . 0.929 no
C30 . H31 . 0.937 no
N39 . C40 . 1.421(2) yes
N39 . C51 . 1.283(2) yes
C40 . C41 . 1.390(3) yes
C40 . C46 . 1.391(3) yes
C41 . C42 . 1.390(3) yes
C41 . H50 . 0.938 no
C42 . C43 . 1.372(3) yes
C42 . H49 . 0.947 no
C43 . F44 . 1.357(3) yes
C43 . C45 . 1.376(3) yes
C45 . C46 . 1.387(3) yes
C45 . H48 . 0.941 no
C46 . H47 . 0.933 no
C51 . C52 . 1.469(3) yes
C51 . H74 . 0.932 no
C52 . N53 . 1.333(2) yes
C52 . C71 . 1.393(2) yes
N53 . C54 . 1.337(2) yes
C54 . C55 . 1.475(3) yes
C54 . C69 . 1.389(2) yes
C55 . N56 . 1.281(2) yes
C55 . H68 . 0.943 no
N56 . C57 . 1.421(2) yes
C57 . C58 . 1.387(3) yes
C57 . C63 . 1.394(3) yes
C58 . C59 . 1.380(3) yes
C58 . H67 . 0.950 no
C59 . C60 . 1.371(3) yes
C59 . H66 . 0.938 no
C60 . F61 . 1.356(3) yes
C60 . C62 . 1.370(3) yes
C62 . C63 . 1.389(3) yes
C62 . H65 . 0.935 no
C63 . H64 . 0.953 no
C69 . C70 . 1.392(3) yes
C69 . H73 . 0.938 no
C70 . C71 . 1.389(3) yes
C70 . H72 . 0.929 no
Zn75 . N76 . 2.2109(16) yes
Zn75 . N79 . 2.0374(15) yes
Zn75 . N82 . 2.2904(16) yes
Zn75 . N113 . 2.0383(15) yes
Zn75 . N116 . 2.2522(16) yes
Zn75 . N134 . 2.2825(16) yes
N76 . C77 . 1.281(2) yes
N76 . C102 . 1.419(2) yes
C77 . C78 . 1.471(3) yes
C77 . H101 . 0.931 no
C78 . N79 . 1.330(2) yes
C78 . C97 . 1.392(3) yes
N79 . C80 . 1.335(2) yes
C80 . C81 . 1.472(3) yes
C80 . C95 . 1.388(3) yes
C81 . N82 . 1.281(2) yes
C81 . H94 . 0.942 no
N82 . C83 . 1.422(2) yes
C83 . C84 . 1.390(3) yes
C83 . C89 . 1.394(3) yes
C84 . C85 . 1.390(3) yes
C84 . H93 . 0.928 no
C85 . C86 . 1.369(3) yes
C85 . H92 . 0.941 no
C86 . F87 . 1.354(3) yes
C86 . C88 . 1.375(4) yes
C88 . C89 . 1.387(3) yes
C88 . H91 . 0.934 no
C89 . H90 . 0.935 no
C95 . C96 . 1.383(3) yes
C95 . H100 . 0.938 no
C96 . C97 . 1.388(3) yes
C96 . H99 . 0.940 no
C97 . H98 . 0.935 no
C102 . C103 . 1.395(3) yes
C102 . C108 . 1.391(3) yes
C103 . C104 . 1.381(3) yes
C103 . H112 . 0.921 no
C104 . C105 . 1.369(4) yes
C104 . H111 . 0.942 no
C105 . F106 . 1.347(3) yes
C105 . C107 . 1.375(3) yes
C107 . C108 . 1.383(3) yes
C107 . H110 . 0.942 no
C108 . H109 . 0.945 no
N113 . C114 . 1.334(2) yes
N113 . C132 . 1.336(2) yes
C114 . C115 . 1.477(3) yes
C114 . C129 . 1.387(2) yes
C115 . N116 . 1.281(2) yes
C115 . H128 . 0.953 no
N116 . C117 . 1.423(2) yes
C117 . C118 . 1.389(3) yes
C117 . C123 . 1.380(3) yes
C118 . C119 . 1.386(3) yes
C118 . H127 . 0.929 no
C119 . C120 . 1.358(4) yes
C119 . H126 . 0.933 no
C120 . F121 . 1.354(3) yes
C120 . C122 . 1.364(4) yes
C122 . C123 . 1.379(4) yes
C122 . H125 . 0.933 no
C123 . H124 . 0.944 no
C129 . C130 . 1.392(3) yes
C129 . H149 . 0.918 no
C130 . C131 . 1.389(3) yes
C130 . H148 . 0.932 no
C131 . C132 . 1.389(3) yes
C131 . H147 . 0.932 no
C132 . C133 . 1.465(3) yes
C133 . N134 . 1.284(2) yes
C133 . H146 . 0.936 no
N134 . C135 . 1.421(2) yes
C135 . C136 . 1.391(3) yes
C135 . C141 . 1.390(3) yes
C136 . C137 . 1.388(3) yes
C136 . H145 . 0.927 no
C137 . C138 . 1.365(3) yes
C137 . H144 . 0.944 no
C138 . F139 . 1.359(2) yes
C138 . C140 . 1.373(3) yes
C140 . C141 . 1.385(3) yes
C140 . H143 . 0.937 no
C141 . H142 . 0.938 no
S150 . O151 . 1.443(2) yes
S150 . O152 . 1.4213(19) yes
S150 . O153 . 1.429(2) yes
S150 . C154 . 1.823(3) yes
C154 . F155 . 1.331(3) yes
C154 . F156 . 1.314(3) yes
C154 . F157 . 1.331(4) yes
S158 . O159 . 1.421(2) yes
S158 . O160 . 1.444(2) yes
S158 . O161 . 1.424(2) yes
S158 . C162 . 1.812(3) yes
C162 . F163 . 1.327(4) yes
C162 . F164 . 1.338(4) yes
C162 . F165 . 1.300(4) yes
S166 . O167 . 1.4170(19) yes
S166 . O168 . 1.434(3) yes
S166 . O169 . 1.400(3) yes
S166 . C170 . 1.808(3) yes
C170 . F171 . 1.318(4) yes
C170 . F172 . 1.305(4) yes
C170 . F173 . 1.298(4) yes
S174 . O175 . 1.421(3) yes
S174 . O176 . 1.401(3) yes
S174 . O177 . 1.404(3) yes
S174 . C178 . 1.788(4) yes
C178 . F179 . 1.319(5) yes
C178 . F180 . 1.254(6) yes
C178 . F181 . 1.355(7) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H13 . O151 1_655 155 0.94 2.36 3.242(3) yes
C25 . H34 . O151 . 146 0.94 2.58 3.397(3) yes
C20 . H36 . O152 . 141 0.93 2.55 3.331(3) yes
C46 . H47 . O168 . 154 0.93 2.55 3.415(3) yes
C41 . H50 . O151 . 144 0.94 2.55 3.351(3) yes
C58 . H67 . O160 1_545 161 0.95 2.32 3.239(3) yes
C89 . H90 . O160 . 147 0.93 2.52 3.343(3) yes
C84 . H93 . O176 1_655 150 0.93 2.49 3.330(3) yes
C77 . H101 . O175 . 142 0.93 2.41 3.199(3) yes
C123 . H124 . O160 . 162 0.94 2.49 3.398(3) yes
C141 . H142 . O168 . 151 0.94 2.54 3.391(3) yes
C131 . H147 . O167 2_765 126 0.93 2.59 3.224(3) yes
