#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/03/4500311.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_4500311
loop_
_publ_author_name
'Pachfule, Pradip'
'Das, Raja'
'Poddar, Pankaj'
'Banerjee, Rahul'
_publ_contact_author
;

Dr. Rahul Banerjee

Scientist
Physical/Materials Chemistry Division  
National Chemical Laboratory
Dr. Homi Bhaba Road
Pune 411008, India


;
_publ_section_title
;
 Solvothermal Synthesis, Structure, and Properties of Metal Organic
 Framework Isomers Derived from a Partially Fluorinated Link
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1215
_journal_paper_doi               10.1021/cg101414x
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C23 H15 F4.58 N O4 Zn, C6 H7 N, 1.34(F)'
_chemical_formula_sum            'C29 H22 F5.92 N2 O4 Zn'
_chemical_formula_weight         640.36
_chemical_name_common            Zn-F-MOF-4A
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.626(2)
_cell_length_b                   14.6622(17)
_cell_length_c                   17.777(3)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.10
_cell_measurement_theta_min      2.22
_cell_volume                     5636.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD Area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26220
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 5
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.8947
_exptl_absorpt_correction_T_min  0.8331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismic
_exptl_crystal_F_000             2599
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5017
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                3168
_reflns_number_total             5017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101414x_si_001.cif
_cod_data_source_block           Zn-F-MOF-4B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Cmc21
_cod_original_formula_sum        'C29 H22 F5.92 N2 O4 Zn '
_cod_database_code               4500311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0830(5) 0.1534(7) 0.3732(8) 0.056(3) Uani 1 1 d . . .
C2 C 0.1281(5) 0.1001(6) 0.3282(6) 0.049(3) Uani 1 1 d D . .
C3 C 0.1583(5) 0.0260(7) 0.3615(7) 0.070(4) Uani 1 1 d D . .
H3 H 0.1523 0.0135 0.4122 0.084 Uiso 1 1 calc R . .
C4 C 0.1968(6) -0.0282(7) 0.3197(7) 0.108(6) Uani 1 1 d D . .
H4 H 0.2088 -0.0842 0.3393 0.129 Uiso 1 1 calc R . .
C5 C 0.2176(4) -0.0044(6) 0.2527(5) 0.053(2) Uiso 1 1 d D . .
C6 C 0.1839(4) 0.0640(8) 0.2149(6) 0.061(3) Uani 1 1 d D . .
H6 H 0.1890 0.0710 0.1633 0.073 Uiso 1 1 calc R . .
C7 C 0.1432(5) 0.1213(7) 0.2532(5) 0.047(3) Uani 1 1 d D . .
H7 H 0.1264 0.1723 0.2297 0.057 Uiso 1 1 calc R . .
C8 C 0.2612(4) -0.0628(5) 0.2062(4) 0.053(2) Uiso 1 1 d D A .
C9 C 0.3044(4) -0.1189(5) 0.2488(5) 0.047(3) Uani 1 1 d D . .
C10 C 0.2229(5) -0.1373(8) 0.1668(7) 0.099(4) Uiso 1 1 d D . .
C11 C 0.2978(4) -0.0064(6) 0.1481(5) 0.052(2) Uiso 1 1 d D . .
C12 C 0.3191(5) 0.0749(5) 0.1712(6) 0.051(3) Uani 1 1 d D A .
H12 H 0.3070 0.0977 0.2177 0.061 Uiso 1 1 calc R . .
C13 C 0.3590(5) 0.1254(7) 0.1262(6) 0.057(3) Uani 1 1 d D . .
H13 H 0.3773 0.1773 0.1464 0.068 Uiso 1 1 calc R A .
C14 C 0.3723(5) 0.1019(7) 0.0544(6) 0.046(3) Uani 1 1 d D A .
C15 C 0.3499(6) 0.0220(9) 0.0276(7) 0.089(5) Uani 1 1 d D . .
H15 H 0.3633 0.0001 -0.0187 0.106 Uiso 1 1 calc R A .
C16 C 0.3063(7) -0.0282(11) 0.0695(7) 0.109(5) Uiso 1 1 d D A .
H16 H 0.2834 -0.0745 0.0470 0.131 Uiso 1 1 calc R . .
C17 C 0.4187(5) 0.1610(7) 0.0098(6) 0.038(2) Uani 1 1 d . . .
C18 C 0.0000 -0.0015(11) 0.5741(10) 0.071(5) Uiso 1 2 d SD . .
H18 H 0.0000 -0.0200 0.5241 0.085 Uiso 1 2 calc SR . .
C19 C 0.0000 -0.0667(12) 0.6282(10) 0.105(8) Uani 1 2 d SD . .
H19 H 0.0000 -0.1286 0.6165 0.126 Uiso 1 2 calc SR . .
C20 C 0.0000 -0.0367(11) 0.7003(11) 0.073(6) Uiso 1 2 d SD . .
H20 H 0.0000 -0.0790 0.7393 0.088 Uiso 1 2 calc SR . .
C21 C 0.0000 0.0507(9) 0.7163(7) 0.054(4) Uiso 1 2 d SD . .
C22 C 0.0000 0.0687(17) 0.7944(10) 0.165(11) Uiso 1 2 d SD . .
H22A H 0.0020 0.1333 0.8026 0.248 Uiso 1 2 calc SR . .
H22B H 0.0352 0.0399 0.8172 0.248 Uiso 0.50 1 calc PR . .
H22C H -0.0372 0.0450 0.8164 0.248 Uiso 0.50 1 calc PR . .
C23 C 0.0000 0.1183(13) 0.6607(9) 0.090(6) Uiso 1 2 d SD . .
H23 H 0.0000 0.1801 0.6723 0.107 Uiso 1 2 calc SR . .
C24 C 0.0000 0.3873(10) 0.2226(6) 0.049(4) Uani 1 2 d SD . .
H24 H 0.0000 0.3248 0.2135 0.059 Uiso 1 2 calc SR . .
C25 C 0.0000 0.4372(12) 0.1589(9) 0.101(7) Uiso 1 2 d SD . .
C26 C 0.0000 0.3981(13) 0.0836(9) 0.102(6) Uiso 1 2 d SD . .
H26A H 0.0418 0.3905 0.0666 0.153 Uiso 0.50 1 calc PR . .
H26B H -0.0216 0.4382 0.0499 0.153 Uiso 0.50 1 calc PR . .
H26C H -0.0203 0.3399 0.0845 0.153 Uiso 0.50 1 calc PR . .
C27 C 0.0000 0.5291(12) 0.1755(9) 0.086(7) Uani 1 2 d SD . .
H27 H 0.0000 0.5708 0.1361 0.104 Uiso 1 2 calc SR . .
C28 C 0.0000 0.5618(14) 0.2490(9) 0.091(7) Uiso 1 2 d SD . .
H28 H 0.0000 0.6242 0.2586 0.110 Uiso 1 2 calc SR . .
C29 C 0.0000 0.4997(10) 0.3074(10) 0.088(6) Uani 1 2 d SD . .
H29 H 0.0000 0.5213 0.3566 0.105 Uiso 1 2 calc SR . .
C30 C 0.3099(9) 0.6707(13) 1.0041(10) 0.183(7) Uiso 1 1 d D . .
H30 H 0.2792 0.6391 1.0299 0.219 Uiso 1 1 calc R . .
C31 C 0.3027(7) 0.7344(13) 0.9476(11) 0.124(4) Uiso 1 1 d D . .
C32 C 0.3405(7) 0.7920(11) 0.9061(9) 0.137(5) Uiso 1 1 d D . .
H32 H 0.3218 0.8339 0.8741 0.164 Uiso 1 1 calc R . .
C33 C 0.4023(10) 0.7907(16) 0.9098(13) 0.215(12) Uiso 1 1 d D . .
H33 H 0.4313 0.8255 0.8839 0.258 Uiso 1 1 calc R . .
C34 C 0.4113(9) 0.7197(14) 0.9652(12) 0.176(9) Uiso 1 1 d D . .
H34 H 0.4530 0.7059 0.9713 0.211 Uiso 1 1 calc R . .
C35 C 0.2500(12) 0.783(2) 0.924(2) 0.336(18) Uiso 1 1 d D . .
H35A H 0.2550 0.8007 0.8724 0.504 Uiso 1 1 calc R . .
H35B H 0.2448 0.8359 0.9547 0.504 Uiso 1 1 calc R . .
H35C H 0.2142 0.7443 0.9285 0.504 Uiso 1 1 calc R . .
F1 F 0.1870(4) -0.1002(5) 0.1136(5) 0.051(3) Uiso 0.688(13) 1 d PD A 1
F2 F 0.2616(5) -0.2091(6) 0.1479(5) 0.058(3) Uiso 0.521(13) 1 d PD A 2
F3 F 0.1733(5) -0.1705(7) 0.2047(7) 0.056(3) Uiso 0.516(14) 1 d PD A 3
F4 F 0.2952(5) -0.1757(6) 0.3088(6) 0.068(4) Uiso 0.533(15) 1 d PD B 4
F5 F 0.3470(6) -0.1569(8) 0.2003(7) 0.057(4) Uiso 0.457(14) 1 d PD B 5
F6 F 0.3329(5) -0.0671(7) 0.2928(6) 0.124(5) Uiso 0.92(2) 1 d PD B .
F1A F 0.1602(5) -0.0482(8) 0.0715(7) 0.025(4) Uiso 0.312(13) 1 d P A 1
F2A F 0.2197(5) -0.1874(7) 0.0950(6) 0.053(4) Uiso 0.479(13) 1 d P A 2
F3A F 0.1392(4) -0.1436(7) 0.1567(5) 0.050(3) Uiso 0.484(14) 1 d P A 3
F4A F 0.2578(5) -0.1993(7) 0.2592(6) 0.052(4) Uiso 0.467(15) 1 d P B 4
F5A F 0.3090(5) -0.1841(6) 0.1520(6) 0.065(3) Uiso 0.543(14) 1 d P B 5
N1 N 0.0000 0.0872(8) 0.5885(6) 0.038(3) Uani 1 2 d SD . .
N2 N 0.0000 0.4076(9) 0.2955(6) 0.056(4) Uani 1 2 d SD . .
N3 N 0.3729(9) 0.6647(12) 1.0133(10) 0.201(7) Uiso 1 1 d D . .
O1 O 0.0632(4) 0.2284(6) 0.3397(4) 0.069(3) Uani 1 1 d . . .
O2 O 0.0658(3) 0.1271(6) 0.4344(4) 0.065(2) Uani 1 1 d . . .
O3 O 0.4342(4) 0.1233(5) -0.0523(4) 0.065(2) Uani 1 1 d . . .
O4 O 0.4349(4) 0.2281(5) 0.0366(4) 0.060(2) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.31926(10) 0.37869(5) 0.0353(4) Uani 1 2 d S . .
Zn2 Zn 0.0000 0.18085(10) 0.50132(5) 0.0341(4) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
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
O2 C1 O1 124.8(11) . .
O2 C1 C2 121.2(10) . .
O1 C1 C2 114.0(11) . .
C3 C2 C7 117.6(10) . .
C3 C2 C1 119.2(9) . .
C7 C2 C1 123.2(10) . .
C4 C3 C2 120.3(11) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 122.8(9) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C4 C5 C6 116.3(8) . .
C4 C5 C8 123.6(8) . .
C6 C5 C8 117.5(8) . .
C7 C6 C5 121.5(9) . .
C7 C6 H6 119.2 . .
C5 C6 H6 119.2 . .
C6 C7 C2 118.4(10) . .
C6 C7 H7 120.8 . .
C2 C7 H7 120.8 . .
C9 C8 C5 115.6(7) . .
C9 C8 C10 100.5(7) . .
C5 C8 C10 108.3(7) . .
C9 C8 C11 108.8(7) . .
C5 C8 C11 112.4(6) . .
C10 C8 C11 110.6(7) . .
F6 C9 F4 87.4(9) . .
F6 C9 F5 107.9(10) . .
F4 C9 F5 109.8(8) . .
F6 C9 C8 107.4(7) . .
F4 C9 C8 131.0(8) . .
F5 C9 C8 109.3(9) . .
F6 C9 F4A 134.6(9) . .
F4 C9 F4A 49.8(6) . .
F5 C9 F4A 101.6(9) . .
C8 C9 F4A 94.1(8) . .
F1 C10 F3 92.2(10) . .
F1 C10 F2 119.2(11) . .
F3 C10 F2 108.9(10) . .
F1 C10 F2A 64.1(8) . .
F3 C10 F2A 102.3(9) . .
F2 C10 F2A 55.9(7) . .
F1 C10 C8 110.2(8) . .
F3 C10 C8 117.1(10) . .
F2 C10 C8 108.9(9) . .
F2A C10 C8 140.6(10) . .
F1 C10 F3A 51.3(6) . .
F3 C10 F3A 41.0(7) . .
F2 C10 F3A 122.5(9) . .
F2A C10 F3A 80.9(7) . .
C8 C10 F3A 128.0(8) . .
C12 C11 C16 116.6(10) . .
C12 C11 C8 116.6(8) . .
C16 C11 C8 126.5(9) . .
C11 C12 C13 120.7(10) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 122.6(10) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C13 C14 C15 118.4(11) . .
C13 C14 C17 118.7(10) . .
C15 C14 C17 122.5(10) . .
C14 C15 C16 120.3(11) . .
C14 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C15 C16 C11 118.8(12) . .
C15 C16 H16 120.6 . .
C11 C16 H16 120.6 . .
O4 C17 O3 130.5(10) . .
O4 C17 C14 117.7(9) . .
O3 C17 C14 111.8(9) . .
N1 C18 C19 123.7(17) . .
N1 C18 H18 118.1 . .
C19 C18 H18 118.1 . .
C20 C19 C18 116.2(19) . .
C20 C19 H19 121.9 . .
C18 C19 H19 121.9 . .
C21 C20 C19 121.5(18) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C23 122.6(15) . .
C20 C21 C22 113.3(14) . .
C23 C21 C22 124.1(15) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 112.0 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 107.0 . .
H22B C22 H22C 109.5 . .
N1 C23 C21 115.4(15) . .
N1 C23 H23 122.3 . .
C21 C23 H23 122.3 . .
N2 C24 C25 134.2(15) . .
N2 C24 H24 112.9 . .
C25 C24 H24 112.9 . .
C24 C25 C27 110.5(14) . .
C24 C25 C26 124.0(17) . .
C27 C25 C26 125.5(16) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 C28 122.5(16) . .
C25 C27 H27 118.7 . .
C28 C27 H27 118.7 . .
C29 C28 C27 118.5(18) . .
C29 C28 H28 120.7 . .
C27 C28 H28 120.7 . .
N2 C29 C28 122.4(17) . .
N2 C29 H29 118.8 . .
C28 C29 H29 118.8 . .
N3 C30 C31 104.0(17) . .
N3 C30 H30 128.0 . .
C31 C30 H30 128.0 . .
C30 C31 C32 137.1(17) . .
C30 C31 C35 130(2) . .
C32 C31 C35 90.7(17) . .
C33 C32 C31 123.6(16) . .
C33 C32 H32 118.2 . .
C31 C32 H32 118.2 . .
C32 C33 C34 100.3(16) . .
C32 C33 H33 129.9 . .
C34 C33 H33 129.9 . .
N3 C34 C33 136.9(19) . .
N3 C34 H34 111.6 . .
C33 C34 H34 111.6 . .
C31 C35 H35A 109.5 . .
C31 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C31 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C18 N1 C23 120.7(13) . .
C18 N1 Zn2 120.4(10) . .
C23 N1 Zn2 119.0(10) . .
C24 N2 C29 111.8(14) . .
C24 N2 Zn1 125.9(10) . .
C29 N2 Zn1 122.3(10) . .
C30 N3 C34 117.7(18) . .
C1 O1 Zn1 127.6(8) . .
C1 O2 Zn2 128.4(8) . .
C17 O3 Zn1 121.3(7) . 6_554
C17 O4 Zn2 130.1(7) . 6_554
N2 Zn1 O1 100.1(3) . .
N2 Zn1 O1 100.1(3) . 3
O1 Zn1 O1 84.6(6) . 3
N2 Zn1 O3 100.3(3) . 6
O1 Zn1 O3 90.3(4) . 6
O1 Zn1 O3 159.5(3) 3 6
N2 Zn1 O3 100.3(3) . 8_455
O1 Zn1 O3 159.5(3) . 8_455
O1 Zn1 O3 90.3(4) 3 8_455
O3 Zn1 O3 87.5(5) 6 8_455
N2 Zn1 Zn2 178.3(3) . .
O1 Zn1 Zn2 78.6(2) . .
O1 Zn1 Zn2 78.6(2) 3 .
O3 Zn1 Zn2 80.9(2) 6 .
O3 Zn1 Zn2 80.9(2) 8_455 .
O2 Zn2 O2 89.8(5) 3 .
O2 Zn2 O4 157.7(4) 3 6
O2 Zn2 O4 87.1(3) . 6
O2 Zn2 O4 87.1(3) 3 8_455
O2 Zn2 O4 157.7(4) . 8_455
O4 Zn2 O4 87.4(5) 6 8_455
O2 Zn2 N1 100.5(3) 3 .
O2 Zn2 N1 100.5(3) . .
O4 Zn2 N1 101.8(3) 6 .
O4 Zn2 N1 101.8(3) 8_455 .
O2 Zn2 Zn1 80.5(3) 3 .
O2 Zn2 Zn1 80.5(3) . .
O4 Zn2 Zn1 77.2(2) 6 .
O4 Zn2 Zn1 77.2(2) 8_455 .
N1 Zn2 Zn1 178.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.211(15) .
C1 O1 1.322(14) .
C1 C2 1.485(15) .
C2 C3 1.399(12) .
C2 C7 1.408(12) .
C3 C4 1.371(11) .
C3 H3 0.9300 .
C4 C5 1.319(11) .
C4 H4 0.9300 .
C5 C6 1.409(12) .
C5 C8 1.520(12) .
C6 C7 1.395(12) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.458(10) .
C8 C10 1.538(11) .
C8 C11 1.541(12) .
C9 F6 1.252(12) .
C9 F4 1.367(11) .
C9 F5 1.380(11) .
C9 F4A 1.562(14) .
C10 F1 1.340(11) .
C10 F3 1.357(12) .
C10 F2 1.386(12) .
C10 F2A 1.475(16) .
C10 F3A 1.822(14) .
C11 C12 1.343(11) .
C11 C16 1.445(13) .
C12 C13 1.389(11) .
C12 H12 0.9300 .
C13 C14 1.354(12) .
C13 H13 0.9300 .
C14 C15 1.355(12) .
C14 C17 1.545(14) .
C15 C16 1.409(13) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O4 1.147(12) .
C17 O3 1.278(12) .
C18 N1 1.326(14) .
C18 C19 1.356(15) .
C18 H18 0.9300 .
C19 C20 1.355(15) .
C19 H19 0.9300 .
C20 C21 1.313(14) .
C20 H20 0.9300 .
C21 C23 1.399(15) .
C21 C22 1.414(15) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N1 1.362(15) .
C23 H23 0.9300 .
C24 N2 1.329(12) .
C24 C25 1.348(15) .
C24 H24 0.9300 .
C25 C27 1.380(16) .
C25 C26 1.457(16) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C28 1.392(15) .
C27 H27 0.9300 .
C28 C29 1.381(15) .
C28 H28 0.9300 .
C29 N2 1.368(14) .
C29 H29 0.9300 .
C30 N3 1.374(16) .
C30 C31 1.380(16) .
C30 H30 0.9300 .
C31 C32 1.387(14) .
C31 C35 1.407(18) .
C32 C33 1.339(17) .
C32 H32 0.9300 .
C33 C34 1.446(15) .
C33 H33 0.9300 .
C34 N3 1.441(17) .
C34 H34 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
N1 Zn2 2.071(10) .
N2 Zn1 1.966(14) .
O1 Zn1 2.031(8) .
O2 Zn2 2.016(7) .
O3 Zn1 2.059(8) 6_554
O4 Zn2 2.040(7) 6_554
Zn1 O1 2.031(8) 3
Zn1 O3 2.059(8) 6
Zn1 O3 2.059(8) 8_455
Zn1 Zn2 2.9784(12) .
Zn2 O2 2.016(7) 3
Zn2 O4 2.040(7) 6
Zn2 O4 2.040(7) 8_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 -9.8(18) . .
O1 C1 C2 C3 171.7(11) . .
O2 C1 C2 C7 171.4(11) . .
O1 C1 C2 C7 -7.1(17) . .
C7 C2 C3 C4 -5.8(19) . .
C1 C2 C3 C4 175.3(13) . .
C2 C3 C4 C5 14(2) . .
C3 C4 C5 C6 -20(2) . .
C3 C4 C5 C8 178.9(12) . .
C4 C5 C6 C7 18.2(17) . .
C8 C5 C6 C7 -179.5(9) . .
C5 C6 C7 C2 -10.7(17) . .
C3 C2 C7 C6 4.3(16) . .
C1 C2 C7 C6 -176.9(11) . .
C4 C5 C8 C9 -31.6(14) . .
C6 C5 C8 C9 167.5(9) . .
C4 C5 C8 C10 80.2(13) . .
C6 C5 C8 C10 -80.7(10) . .
C4 C5 C8 C11 -157.3(11) . .
C6 C5 C8 C11 41.8(10) . .
C5 C8 C9 F6 -54.0(9) . .
C10 C8 C9 F6 -170.2(8) . .
C11 C8 C9 F6 73.6(8) . .
C5 C8 C9 F4 48.0(14) . .
C10 C8 C9 F4 -68.3(13) . .
C11 C8 C9 F4 175.5(10) . .
C5 C8 C9 F5 -170.7(9) . .
C10 C8 C9 F5 73.0(11) . .
C11 C8 C9 F5 -43.2(11) . .
C5 C8 C9 F4A 85.5(8) . .
C10 C8 C9 F4A -30.8(8) . .
C11 C8 C9 F4A -147.0(7) . .
C9 C8 C10 F1 -168.9(9) . .
C5 C8 C10 F1 69.4(10) . .
C11 C8 C10 F1 -54.1(11) . .
C9 C8 C10 F3 87.6(11) . .
C5 C8 C10 F3 -34.1(12) . .
C11 C8 C10 F3 -157.6(10) . .
C9 C8 C10 F2 -36.4(10) . .
C5 C8 C10 F2 -158.1(8) . .
C11 C8 C10 F2 78.4(10) . .
C9 C8 C10 F2A -95.4(14) . .
C5 C8 C10 F2A 142.9(13) . .
C11 C8 C10 F2A 19.4(16) . .
C9 C8 C10 F3A 135.0(9) . .
C5 C8 C10 F3A 13.4(12) . .
C11 C8 C10 F3A -110.2(10) . .
C9 C8 C11 C12 -88.5(10) . .
C5 C8 C11 C12 40.9(10) . .
C10 C8 C11 C12 162.0(8) . .
C9 C8 C11 C16 98.0(13) . .
C5 C8 C11 C16 -132.7(12) . .
C10 C8 C11 C16 -11.5(15) . .
C16 C11 C12 C13 -14.0(17) . .
C8 C11 C12 C13 171.8(9) . .
C11 C12 C13 C14 8.6(18) . .
C12 C13 C14 C15 -5.8(19) . .
C12 C13 C14 C17 -178.2(10) . .
C13 C14 C15 C16 10(2) . .
C17 C14 C15 C16 -178.3(12) . .
C14 C15 C16 C11 -16(2) . .
C12 C11 C16 C15 17.5(19) . .
C8 C11 C16 C15 -169.0(10) . .
C13 C14 C17 O4 -8.6(16) . .
C15 C14 C17 O4 179.4(13) . .
C13 C14 C17 O3 169.8(10) . .
C15 C14 C17 O3 -2.3(16) . .
N1 C18 C19 C20 0.000(4) . .
C18 C19 C20 C21 0.000(6) . .
C19 C20 C21 C23 0.000(4) . .
C19 C20 C21 C22 180.000(3) . .
C20 C21 C23 N1 0.000(5) . .
C22 C21 C23 N1 180.000(4) . .
N2 C24 C25 C27 0.000(4) . .
N2 C24 C25 C26 180.000(4) . .
C24 C25 C27 C28 0.000(4) . .
C26 C25 C27 C28 180.000(4) . .
C25 C27 C28 C29 0.000(5) . .
C27 C28 C29 N2 0.000(5) . .
N3 C30 C31 C32 -5(4) . .
N3 C30 C31 C35 -165(3) . .
C30 C31 C32 C33 7(4) . .
C35 C31 C32 C33 172(3) . .
C31 C32 C33 C34 -1(2) . .
C32 C33 C34 N3 -5(3) . .
C19 C18 N1 C23 0.000(4) . .
C19 C18 N1 Zn2 180.000(3) . .
C21 C23 N1 C18 0.000(4) . .
C21 C23 N1 Zn2 180.000(3) . .
C25 C24 N2 C29 0.000(4) . .
C25 C24 N2 Zn1 180.000(2) . .
C28 C29 N2 C24 0.000(3) . .
C28 C29 N2 Zn1 180.000(3) . .
C31 C30 N3 C34 -1(3) . .
C33 C34 N3 C30 7(4) . .
O2 C1 O1 Zn1 -0.3(19) . .
C2 C1 O1 Zn1 178.1(7) . .
O1 C1 O2 Zn2 4.3(18) . .
C2 C1 O2 Zn2 -174.0(8) . .
O4 C17 O3 Zn1 2.2(17) . 6_554
C14 C17 O3 Zn1 -175.8(6) . 6_554
O3 C17 O4 Zn2 -4(2) . 6_554
C14 C17 O4 Zn2 174.4(7) . 6_554
C24 N2 Zn1 O1 43.1(3) . .
C29 N2 Zn1 O1 -136.9(3) . .
C24 N2 Zn1 O1 -43.1(3) . 3
C29 N2 Zn1 O1 136.9(3) . 3
C24 N2 Zn1 O3 135.4(2) . 6
C29 N2 Zn1 O3 -44.6(2) . 6
C24 N2 Zn1 O3 -135.4(2) . 8_455
C29 N2 Zn1 O3 44.6(2) . 8_455
C24 N2 Zn1 Zn2 0.000(7) . .
C29 N2 Zn1 Zn2 180.000(7) . .
C1 O1 Zn1 N2 179.2(10) . .
C1 O1 Zn1 O1 -81.4(11) . 3
C1 O1 Zn1 O3 78.7(10) . 6
C1 O1 Zn1 O3 -5.0(18) . 8_455
C1 O1 Zn1 Zn2 -2.0(10) . .
C1 O2 Zn2 O2 76.1(11) . 3
C1 O2 Zn2 O4 -81.7(11) . 6
C1 O2 Zn2 O4 -5.8(17) . 8_455
C1 O2 Zn2 N1 176.8(10) . .
C1 O2 Zn2 Zn1 -4.2(10) . .
C18 N1 Zn2 O2 45.9(3) . 3
C23 N1 Zn2 O2 -134.1(3) . 3
C18 N1 Zn2 O2 -45.9(3) . .
C23 N1 Zn2 O2 134.1(3) . .
C18 N1 Zn2 O4 -135.1(3) . 6
C23 N1 Zn2 O4 44.9(3) . 6
C18 N1 Zn2 O4 135.1(3) . 8_455
C23 N1 Zn2 O4 -44.9(3) . 8_455
C18 N1 Zn2 Zn1 180.000(8) . .
C23 N1 Zn2 Zn1 0.000(8) . .
N2 Zn1 Zn2 O2 -45.7(2) . 3
O1 Zn1 Zn2 O2 -89.1(4) . 3
O1 Zn1 Zn2 O2 -2.4(4) 3 3
O3 Zn1 Zn2 O2 178.7(4) 6 3
O3 Zn1 Zn2 O2 89.8(2) 8_455 3
N2 Zn1 Zn2 O2 45.7(2) . .
O1 Zn1 Zn2 O2 2.4(4) . .
O1 Zn1 Zn2 O2 89.1(4) 3 .
O3 Zn1 Zn2 O2 -89.8(2) 6 .
O3 Zn1 Zn2 O2 -178.7(4) 8_455 .
N2 Zn1 Zn2 O4 134.9(3) . 6
O1 Zn1 Zn2 O4 91.5(2) . 6
O1 Zn1 Zn2 O4 178.3(5) 3 6
O3 Zn1 Zn2 O4 -0.7(3) 6 6
O3 Zn1 Zn2 O4 -89.5(4) 8_455 6
N2 Zn1 Zn2 O4 -134.9(3) . 8_455
O1 Zn1 Zn2 O4 -178.3(5) . 8_455
O1 Zn1 Zn2 O4 -91.5(2) 3 8_455
O3 Zn1 Zn2 O4 89.5(4) 6 8_455
O3 Zn1 Zn2 O4 0.7(3) 8_455 8_455
N2 Zn1 Zn2 N1 180.00(5) . .
O1 Zn1 Zn2 N1 136.6(3) . .
O1 Zn1 Zn2 N1 -136.6(3) 3 .
O3 Zn1 Zn2 N1 44.4(2) 6 .
O3 Zn1 Zn2 N1 -44.4(2) 8_455 .
