#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:55:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180202 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/96/7109674.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_7109674
loop_
_publ_author_name
'David J. Cooke'
'Jasmine M. Cross'
'Rebecca V. Fennessy'
'Lindsay P. Harding'
'Craig R. Rice'
'Christopher Slater'
_publ_section_title
;
 Steric control of the formation of dinuclear double helicate and
 dinuclear meso-helicate assemblies
;
_journal_name_full               Chem.Commun.
_journal_page_first              7785
_journal_paper_doi               10.1039/c3cc44611e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C92 H64 N12 O2 S4 Zn2, 4(C F3 O3 S)(C H3 N O2) (C H3 C O2 C H2 C H3)'
_chemical_formula_sum            'C101 H75 F12 N13 O18 S8 Zn2'
_chemical_formula_weight         1926.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2013-07-12
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.746(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.525(4)
_cell_length_b                   24.073(2)
_cell_length_c                   12.188(1)
_cell_measurement_reflns_used    6298
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.59
_cell_volume                     11443.9(18)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53010
_diffrn_reflns_theta_full        28.4588
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1183
_exptl_crystal_F_000             3951.1988
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.7376
_refine_diff_density_min         -0.9178
_refine_diff_density_rms         0.1531
_refine_ls_d_res_high            0.7457
_refine_ls_d_res_low             11.4396
_refine_ls_goodness_of_fit_ref   0.9833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     578
_refine_ls_number_reflns         14217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9833
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.0033
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2419
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              52
_reflns_limit_h_min              -54
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                6799
_reflns_number_total             14217
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c3cc44611e.txt
_cod_data_source_block           mo_Chris_LOMeZn_DPA_0m
_cod_original_cell_volume        11443.7(18)
_cod_database_code               7109674
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C13(H13), C16(H16),
 C17(H17), C22(H22), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31),
  C36(H36), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46)
2.b Idealised Me refined as rotating group:
 C34(H34a,H34b,H34c), C35(H35a,H35b,H35c)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,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_refinement_flags_posn
Zn1 Zn 0.112665(13) 0.27832(2) 0.23962(4) 0.04153(17) Uani 1.000000 .
S1 S 0.17287(4) 0.12519(6) 0.18624(14) 0.0772(5) Uani 1.000000 .
S2 S 0.19943(3) 0.42133(5) 0.73519(8) 0.0466(3) Uani 1.000000 .
S3 S 0.16790(4) 0.40253(5) 0.06799(10) 0.0557(3) Uani 1.000000 .
F1 F 0.23408(8) 0.38652(13) 0.9362(2) 0.0711(9) Uani 1.000000 .
F2 F 0.22196(8) 0.47264(14) 0.9296(2) 0.0780(10) Uani 1.000000 .
F3 F 0.26141(8) 0.44329(14) 0.8600(2) 0.0715(8) Uani 1.000000 .
N1 N 0.10637(9) 0.27249(16) 0.4155(3) 0.0455(9) Uani 1.000000 .
N2 N 0.12860(9) 0.35440(15) 0.3153(3) 0.0403(8) Uani 1.000000 .
N3 N 0.13308(9) 0.32126(15) 0.1120(3) 0.0393(8) Uani 1.000000 .
N4 N 0.08749(11) 0.20465(16) 0.1791(3) 0.0521(10) Uani 1.000000 .
N5 N 0.15449(11) 0.21788(16) 0.2527(3) 0.0523(10) Uani 1.000000 .
N6 N 0.05841(9) 0.30159(17) 0.1719(3) 0.0478(9) Uani 1.000000 .
O1 O 0.20036(9) 0.47217(13) 0.6758(3) 0.0576(9) Uani 1.000000 .
O2 O 0.16840(9) 0.41273(17) 0.7665(3) 0.0738(11) Uani 1.000000 .
O3 O 0.21250(13) 0.37347(16) 0.6922(3) 0.0933(15) Uani 1.000000 .
O4 O 0.29649(8) 0.28267(13) 0.2164(2) 0.0529(8) Uani 1.000000 .
C1 C 0.09489(12) 0.2293(2) 0.4606(4) 0.0557(13) Uani 1.000000 .
H1 H 0.09027(12) 0.1959(2) 0.4176(4) 0.0668(15) Uiso 1.000000 R
C2 C 0.08925(14) 0.2302(3) 0.5676(5) 0.0700(16) Uani 1.000000 .
H2 H 0.08005(14) 0.1987(3) 0.5961(5) 0.0840(19) Uiso 1.000000 R
C3 C 0.09726(15) 0.2773(3) 0.6308(5) 0.0777(18) Uani 1.000000 .
H3 H 0.09481(15) 0.2785(3) 0.7061(5) 0.093(2) Uiso 1.000000 R
C4 C 0.11330(11) 0.3192(2) 0.4754(3) 0.0465(11) Uani 1.000000 .
C5 C 0.10889(13) 0.3232(3) 0.5856(4) 0.0622(14) Uani 1.000000 .
H5 H 0.11384(13) 0.3568(3) 0.6279(4) 0.0747(17) Uiso 1.000000 R
C6 C 0.12594(11) 0.3662(2) 0.4197(3) 0.0467(11) Uani 1.000000 .
C7 C 0.13579(13) 0.4178(2) 0.4683(4) 0.0608(14) Uani 1.000000 .
H7 H 0.13348(13) 0.4264(2) 0.5420(4) 0.0730(16) Uiso 1.000000 R
C8 C 0.14879(14) 0.4560(2) 0.4093(4) 0.0641(14) Uani 1.000000 .
H8 H 0.15595(14) 0.4912(2) 0.4426(4) 0.0769(17) Uiso 1.000000 R
C9 C 0.15178(13) 0.4440(2) 0.2994(4) 0.0576(13) Uani 1.000000 .
H9 H 0.16056(13) 0.4704(2) 0.2567(4) 0.0692(15) Uiso 1.000000 R
C10 C 0.14136(11) 0.39215(18) 0.2570(3) 0.0411(10) Uani 1.000000 .
C11 C 0.14505(11) 0.37078(17) 0.1477(3) 0.0409(10) Uani 1.000000 .
C12 C 0.14305(11) 0.30650(19) 0.0155(3) 0.0439(10) Uani 1.000000 .
C13 C 0.16171(13) 0.3456(2) -0.0187(4) 0.0566(13) Uani 1.000000 .
H13 H 0.17041(13) 0.3421(2) -0.0833(4) 0.0679(15) Uiso 1.000000 R
C14 C 0.18921(13) 0.2220(2) 0.2670(4) 0.0544(13) Uani 1.000000 .
C15 C 0.20708(12) 0.2732(2) 0.3071(4) 0.0542(13) Uani 1.000000 .
C16 C 0.20255(13) 0.3011(3) 0.4035(4) 0.0659(15) Uani 1.000000 .
H16 H 0.18792(13) 0.2858(3) 0.4448(4) 0.0791(18) Uiso 1.000000 R
C17 C 0.22903(12) 0.2971(2) 0.2493(4) 0.0490(12) Uani 1.000000 .
H17 H 0.23250(12) 0.2790(2) 0.1841(4) 0.0588(14) Uiso 1.000000 R
C18 C 0.24579(12) 0.3467(2) 0.2853(4) 0.0497(12) Uani 1.000000 .
C19 C 0.26984(12) 0.3712(2) 0.2248(3) 0.0458(11) Uani 1.000000 .
C20 C 0.29510(12) 0.3390(2) 0.1958(3) 0.0469(11) Uani 1.000000 .
C21 C 0.31880(12) 0.3636(2) 0.1457(4) 0.0480(11) Uani 1.000000 .
C22 C 0.31605(13) 0.4197(2) 0.1228(4) 0.0541(12) Uani 1.000000 .
H22 H 0.33210(13) 0.4365(2) 0.0888(4) 0.0649(15) Uiso 1.000000 R
C23 C 0.29059(13) 0.4532(2) 0.1473(4) 0.0537(12) Uani 1.000000 .
C24 C 0.26804(13) 0.4271(2) 0.1990(4) 0.0543(12) Uani 1.000000 .
H24 H 0.25066(13) 0.4488(2) 0.2172(4) 0.0652(15) Uiso 1.000000 R
C25 C 0.34611(13) 0.3301(2) 0.1179(4) 0.0512(12) Uani 1.000000 .
C26 C 0.33964(12) 0.27799(19) 0.0640(3) 0.0450(11) Uani 1.000000 .
H26 H 0.31705(12) 0.26324(19) 0.0449(3) 0.0540(13) Uiso 1.000000 R
C27 C 0.39833(13) 0.2696(2) 0.0633(4) 0.0574(13) Uani 1.000000 .
H27 H 0.41616(13) 0.2491(2) 0.0451(4) 0.0688(15) Uiso 1.000000 R
C28 C 0.36564(12) 0.2480(2) 0.0384(3) 0.0459(11) Uani 1.000000 .
C29 C 0.37910(14) 0.3516(2) 0.1420(4) 0.0624(14) Uani 1.000000 .
H29 H 0.38388(14) 0.3870(2) 0.1771(4) 0.0748(16) Uiso 1.000000 R
C30 C 0.21908(14) 0.3501(3) 0.4377(4) 0.0750(18) Uani 1.000000 .
H30 H 0.21577(14) 0.3686(3) 0.5028(4) 0.090(2) Uiso 1.000000 R
C31 C 0.24046(12) 0.3730(2) 0.3796(4) 0.0614(14) Uani 1.000000 .
H31 H 0.25164(12) 0.4073(2) 0.4046(4) 0.0737(17) Uiso 1.000000 R
C32 C 0.23083(13) 0.4313(2) 0.8711(4) 0.0501(11) Uani 1.000000 .
C34 C 0.31316(14) 0.2679(2) 0.3316(4) 0.0722(16) Uani 1.000000 .
H34a H 0.3363(4) 0.2838(14) 0.3537(11) 0.108(2) Uiso 1.000000 GR
H34b H 0.2999(6) 0.2823(14) 0.3819(6) 0.108(2) Uiso 1.000000 GR
H34c H 0.3147(9) 0.2273(2) 0.3384(8) 0.108(2) Uiso 1.000000 GR
C35 C 0.28736(16) 0.5137(2) 0.1185(5) 0.0677(15) Uani 1.000000 .
H35a H 0.2675(6) 0.5291(4) 0.139(3) 0.102(2) Uiso 1.000000 GR
H35b H 0.3082(4) 0.5331(3) 0.161(2) 0.102(2) Uiso 1.000000 GR
H35c H 0.2843(10) 0.5185(2) 0.0365(7) 0.102(2) Uiso 1.000000 GR
C36 C 0.04544(13) 0.3525(2) 0.1653(4) 0.0630(14) Uani 1.000000 .
H36 H 0.06057(13) 0.3830(2) 0.1894(4) 0.0756(16) Uiso 1.000000 R
C37 C 0.03701(13) 0.2577(2) 0.1395(4) 0.0569(13) Uani 1.000000 .
C38 C 0.05397(14) 0.2030(2) 0.1460(5) 0.0626(14) Uani 1.000000 .
C39 C 0.20307(15) 0.1745(2) 0.2350(5) 0.0698(16) Uani 1.000000 .
H39 H 0.22670(15) 0.1699(2) 0.2398(5) 0.0838(19) Uiso 1.000000 R
C40 C 0.40528(14) 0.3215(2) 0.1151(4) 0.0655(14) Uani 1.000000 .
H40 H 0.42781(14) 0.3364(2) 0.1320(4) 0.0786(17) Uiso 1.000000 R
C41 C 0.01098(15) 0.3627(3) 0.1249(6) 0.0862(19) Uani 1.000000 .
H41 H 0.00223(15) 0.3996(3) 0.1193(6) 0.103(2) Uiso 1.000000 R
C42 C -0.01087(16) 0.3171(4) 0.0923(6) 0.097(2) Uani 1.000000 .
H42 H -0.03488(16) 0.3229(4) 0.0647(6) 0.117(3) Uiso 1.000000 R
C43 C 0.00181(15) 0.2647(3) 0.0997(5) 0.0778(17) Uani 1.000000 .
H43 H -0.01300(15) 0.2336(3) 0.0783(5) 0.093(2) Uiso 1.000000 R
C44 C 0.03650(19) 0.1529(3) 0.1116(8) 0.116(3) Uani 1.000000 .
H44 H 0.01215(19) 0.1518(3) 0.0899(8) 0.139(3) Uiso 1.000000 R
C45 C 0.0547(2) 0.1069(3) 0.1101(9) 0.137(4) Uani 1.000000 .
H45 H 0.0431(2) 0.0732(3) 0.0830(9) 0.165(4) Uiso 1.000000 R
C46 C 0.0903(2) 0.1071(3) 0.1473(8) 0.117(3) Uani 1.000000 .
H46 H 0.1033(2) 0.0740(3) 0.1499(8) 0.141(3) Uiso 1.000000 R
C47 C 0.10617(16) 0.1588(2) 0.1811(5) 0.0689(15) Uani 1.000000 .
C48 C 0.14231(15) 0.1689(2) 0.2112(5) 0.0625(14) Uani 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
N2 Zn1 N1 74.40(14) . .
N3 Zn1 N1 150.36(14) . .
N3 Zn1 N2 76.63(13) . .
N4 Zn1 N1 96.55(14) . .
N4 Zn1 N2 167.17(14) . .
N4 Zn1 N3 113.04(14) . .
N5 Zn1 N1 100.10(13) . .
N5 Zn1 N2 114.20(15) . .
N5 Zn1 N3 86.11(13) . .
N5 Zn1 N4 75.90(16) . .
N6 Zn1 N1 90.76(13) . .
N6 Zn1 N2 95.79(14) . .
N6 Zn1 N3 98.26(13) . .
N6 Zn1 N4 74.93(16) . .
N6 Zn1 N5 149.82(16) . .
C48 S1 C39 89.8(3) . .
O2 S2 O1 114.0(2) . .
O3 S2 O1 116.3(2) . .
O3 S2 O2 115.1(3) . .
C32 S2 O1 104.0(2) . .
C32 S2 O2 103.1(2) . .
C32 S2 O3 101.8(2) . .
C13 S3 C11 88.9(2) . .
C1 N1 Zn1 126.6(3) . .
C4 N1 Zn1 114.3(3) . .
C4 N1 C1 119.0(4) . .
C6 N2 Zn1 121.0(3) . .
C10 N2 Zn1 118.8(3) . .
C10 N2 C6 120.2(4) . .
C11 N3 Zn1 111.5(3) . .
C12 N3 Zn1 136.7(3) . .
C12 N3 C11 110.2(4) . .
C38 N4 Zn1 120.3(3) . .
C47 N4 Zn1 118.5(4) . .
C47 N4 C38 121.1(5) . .
C14 N5 Zn1 134.6(3) . .
C48 N5 Zn1 111.1(3) . .
C48 N5 C14 112.1(4) . .
C36 N6 Zn1 126.6(3) . .
C37 N6 Zn1 114.0(3) . .
C37 N6 C36 119.3(4) . .
C34 O4 C20 114.2(4) . .
C2 C1 N1 123.3(5) . .
C3 C2 C1 118.1(5) . .
C5 C3 C2 119.9(5) . .
C5 C4 N1 121.3(4) . .
C6 C4 N1 116.3(4) . .
C6 C4 C5 122.4(5) . .
C4 C5 C3 118.4(5) . .
C4 C6 N2 113.6(4) . .
C7 C6 N2 120.5(4) . .
C7 C6 C4 125.8(4) . .
C8 C7 C6 119.2(4) . .
C9 C8 C7 120.7(5) . .
C10 C9 C8 116.6(4) . .
C9 C10 N2 122.7(4) . .
C11 C10 N2 113.0(4) . .
C11 C10 C9 124.2(4) . .
N3 C11 S3 115.3(3) . .
C10 C11 S3 124.5(3) . .
C10 C11 N3 119.8(4) . .
C13 C12 N3 113.6(4) . .
C28 C12 N3 121.2(4) 7 .
C28 C12 C13 125.2(4) 7 .
C12 C13 S3 111.8(3) . .
C15 C14 N5 120.4(4) . .
C39 C14 N5 112.7(5) . .
C39 C14 C15 126.8(5) . .
C16 C15 C14 121.5(5) . .
C17 C15 C14 120.5(4) . .
C17 C15 C16 118.0(5) . .
C30 C16 C15 120.2(5) . .
C18 C17 C15 121.2(4) . .
C19 C18 C17 120.9(4) . .
C31 C18 C17 119.1(5) . .
C31 C18 C19 120.1(5) . .
C20 C19 C18 121.7(4) . .
C24 C19 C18 119.8(4) . .
C24 C19 C20 118.5(4) . .
C19 C20 O4 119.6(4) . .
C21 C20 O4 119.7(4) . .
C21 C20 C19 120.7(4) . .
C22 C21 C20 118.3(4) . .
C25 C21 C20 121.0(4) . .
C25 C21 C22 120.7(4) . .
C23 C22 C21 122.9(5) . .
C24 C23 C22 116.6(5) . .
C35 C23 C22 122.1(5) . .
C35 C23 C24 121.2(5) . .
C23 C24 C19 122.8(5) . .
C26 C25 C21 122.4(4) . .
C29 C25 C21 119.1(4) . .
C29 C25 C26 118.5(4) . .
C28 C26 C25 121.0(4) . .
C40 C27 C28 120.1(5) . .
C26 C28 C12 117.6(4) . 7
C27 C28 C12 122.4(4) . 7
C27 C28 C26 120.0(4) . .
C40 C29 C25 120.5(5) . .
C31 C30 C16 121.0(5) . .
C30 C31 C18 120.5(6) . .
F1 C32 S2 111.8(3) . .
F2 C32 S2 111.4(3) . .
F2 C32 F1 106.6(4) . .
F3 C32 S2 112.6(3) . .
F3 C32 F1 107.3(4) . .
F3 C32 F2 106.9(4) . .
C41 C36 N6 122.4(5) . .
C38 C37 N6 115.3(4) . .
C43 C37 N6 121.6(5) . .
C43 C37 C38 123.0(5) . .
C37 C38 N4 114.7(4) . .
C44 C38 N4 121.1(6) . .
C44 C38 C37 124.1(6) . .
C14 C39 S1 111.7(4) . .
C29 C40 C27 119.9(5) . .
C42 C41 C36 117.7(6) . .
C43 C42 C41 120.9(6) . .
C42 C43 C37 118.0(6) . .
C45 C44 C38 118.8(7) . .
C46 C45 C44 121.4(7) . .
C47 C46 C45 116.7(6) . .
C46 C47 N4 120.8(6) . .
C48 C47 N4 113.7(5) . .
C48 C47 C46 125.3(6) . .
N5 C48 S1 113.7(4) . .
C47 C48 S1 126.1(4) . .
C47 C48 N5 119.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.231(3) .
Zn1 N2 2.073(4) .
Zn1 N3 2.207(3) .
Zn1 N4 2.079(4) .
Zn1 N5 2.206(4) .
Zn1 N6 2.201(4) .
S1 C39 1.693(6) .
S1 C48 1.713(5) .
S2 O1 1.427(3) .
S2 O2 1.425(4) .
S2 O3 1.426(4) .
S2 C32 1.810(5) .
S3 C11 1.696(4) .
S3 C13 1.706(5) .
F1 C32 1.324(5) .
F2 C32 1.330(5) .
F3 C32 1.315(5) .
N1 C1 1.319(5) .
N1 C4 1.329(6) .
N2 C6 1.337(5) .
N2 C10 1.341(5) .
N3 C11 1.316(5) .
N3 C12 1.390(5) .
N4 C38 1.309(6) .
N4 C47 1.334(6) .
N5 C14 1.374(6) .
N5 C48 1.325(7) .
N6 C36 1.328(6) .
N6 C37 1.355(6) .
O4 C20 1.378(5) .
O4 C34 1.429(6) .
C1 C2 1.383(7) .
C2 C3 1.360(8) .
C3 C5 1.373(8) .
C4 C5 1.406(6) .
C4 C6 1.480(6) .
C6 C7 1.388(6) .
C7 C8 1.358(7) .
C8 C9 1.408(6) .
C9 C10 1.372(6) .
C10 C11 1.472(6) .
C12 C13 1.343(6) .
C12 C28 1.467(6) 7
C14 C15 1.446(7) .
C14 C39 1.376(7) .
C15 C16 1.407(7) .
C15 C17 1.400(6) .
C16 C30 1.364(8) .
C17 C18 1.386(7) .
C18 C19 1.493(6) .
C18 C31 1.380(6) .
C19 C20 1.403(6) .
C19 C24 1.380(6) .
C20 C21 1.401(6) .
C21 C22 1.379(6) .
C21 C25 1.480(6) .
C22 C23 1.404(7) .
C23 C24 1.392(7) .
C23 C35 1.495(7) .
C25 C26 1.408(6) .
C25 C29 1.388(7) .
C26 C28 1.381(6) .
C27 C28 1.378(6) .
C27 C40 1.395(7) .
C29 C40 1.395(7) .
C30 C31 1.375(7) .
C36 C41 1.371(7) .
C37 C38 1.479(7) .
C37 C43 1.387(7) .
C38 C44 1.403(8) .
C41 C42 1.399(9) .
C42 C43 1.357(9) .
C44 C45 1.335(10) .
C45 C46 1.388(11) .
C46 C47 1.411(8) .
C47 C48 1.431(8) .
#BEGIN Loops that were not found in dictionaries:
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 -0.454 -0.329 1997.8 306.3
2 0.250 0.250 0.000 25.1 0.0
3 0.250 0.750 0.500 25.1 0.0
4 0.500 -0.696 -0.180 1997.8 306.3
5 0.750 0.250 0.500 25.1 0.0
6 0.750 0.750 0.000 25.1 0.0
#END Loops that were not found in dictionaries
