#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:03:21 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229246 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045279.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_7045279
loop_
_publ_author_name
'Cheplakova, Anastasia M.'
'Kovalenko, Konstantin A.'
'Samsonenko, Denis G.'
'Lazarenko, Vladimir A.'
'Khrustalev, Victor N.'
'Vinogradov, Andrey S.'
'Karpov, Victor M.'
'Platonov, Vyacheslav E.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Metal-organic frameworks based on octafluorobiphenyl-4,4'-dicarboxylate:
 synthesis, crystal structure, and surface functionality.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3283
_journal_page_last               3297
_journal_paper_doi               10.1039/c7dt04566b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C38 H19 F16 N5 O10 Zn2'
_chemical_formula_weight         1140.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-24 deposited with the CCDC.
2018-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.323(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9662(6)
_cell_length_b                   15.2357(4)
_cell_length_c                   18.9398(7)
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      3.61
_cell_volume                     4425.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.813
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.813
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22921
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.097
_diffrn_reflns_theta_min         3.418
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         9659
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+9.4002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8074
_reflns_number_total             9659
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7dt04566b2.cif
_cod_data_source_block           sn543
_cod_depositor_comments
'Adding full bibliography for 7045279--7045284.cif.'
_cod_database_code               7045279
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.820
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.17865(2) 0.69762(2) 0.43296(2) 0.01367(9) Uani 1 1 d . . . . .
Zn2 Zn 0.35093(2) 0.70383(2) 0.57749(2) 0.01405(9) Uani 1 1 d . . . . .
O11 O 0.13997(15) 0.69652(16) 0.52212(13) 0.0246(5) Uani 1 1 d . . . . .
O12 O 0.26736(14) 0.70218(15) 0.62879(13) 0.0228(5) Uani 1 1 d . . . . .
O13 O -0.11420(17) 0.79137(17) 0.98639(15) 0.0321(6) Uani 1 1 d . . . . .
O14 O -0.24010(16) 0.79457(17) 0.87842(14) 0.0304(6) Uani 1 1 d . . . . .
C101 C 0.1864(2) 0.70220(19) 0.59453(18) 0.0181(6) Uani 1 1 d . . . . .
C102 C 0.1375(2) 0.7111(2) 0.64454(18) 0.0196(6) Uani 1 1 d . . . . .
C103 C 0.0634(2) 0.6626(2) 0.63009(19) 0.0250(7) Uani 1 1 d . . . . .
C104 C 0.0166(2) 0.6733(3) 0.6736(2) 0.0294(8) Uani 1 1 d . . . . .
C105 C 0.0411(2) 0.7346(2) 0.73364(19) 0.0262(7) Uani 1 1 d . . . . .
C106 C 0.1157(2) 0.7827(2) 0.74866(19) 0.0240(7) Uani 1 1 d . . . . .
C107 C 0.1631(2) 0.7712(2) 0.70568(19) 0.0222(7) Uani 1 1 d . . . . .
C108 C -0.0108(2) 0.7489(2) 0.77902(19) 0.0272(7) Uani 1 1 d . . . . .
C109 C -0.0237(2) 0.6825(2) 0.8222(2) 0.0306(8) Uani 1 1 d . . . . .
C110 C -0.0719(3) 0.6955(2) 0.8646(2) 0.0346(9) Uani 1 1 d . . . . .
C111 C -0.1095(2) 0.7751(2) 0.8651(2) 0.0270(7) Uani 1 1 d . . . . .
C112 C -0.0972(3) 0.8413(3) 0.8219(2) 0.0379(9) Uani 1 1 d . . . . .
C113 C -0.0488(3) 0.8285(3) 0.7795(2) 0.0398(10) Uani 1 1 d . . . . .
C114 C -0.1595(2) 0.7887(2) 0.9141(2) 0.0246(7) Uani 1 1 d . . . . .
F11 F 0.03576(13) 0.60234(15) 0.57293(12) 0.0343(5) Uani 1 1 d . . . . .
F12 F -0.05456(14) 0.62359(19) 0.65735(14) 0.0499(7) Uani 1 1 d . . . . .
F13 F 0.14302(15) 0.84170(14) 0.80700(12) 0.0354(5) Uani 1 1 d . . . . .
F14 F 0.23359(14) 0.82094(14) 0.72341(13) 0.0348(5) Uani 1 1 d . . . . .
F15 F 0.01347(19) 0.60375(15) 0.82575(18) 0.0573(8) Uani 1 1 d . . . . .
F16 F -0.0819(2) 0.62890(16) 0.9059(2) 0.0718(10) Uani 1 1 d . . . . .
F17 F -0.1314(2) 0.92079(17) 0.82126(19) 0.0715(10) Uani 1 1 d . . . . .
F18 F -0.0392(2) 0.89551(19) 0.73820(19) 0.0740(10) Uani 1 1 d . . . . .
O21 O 0.21019(15) 0.56929(14) 0.45433(13) 0.0252(5) Uani 1 1 d . . . . .
O22 O 0.33545(15) 0.57140(14) 0.56298(13) 0.0229(5) Uani 1 1 d . . . . .
O23 O 0.32068(16) -0.16598(15) 0.55584(14) 0.0283(5) Uani 1 1 d . . . . .
O24 O 0.19354(16) -0.17023(15) 0.44905(14) 0.0276(5) Uani 1 1 d . . . . .
C201 C 0.2726(2) 0.53413(19) 0.50992(18) 0.0177(6) Uani 1 1 d . . . . .
C202 C 0.2708(2) 0.43516(19) 0.51162(17) 0.0182(6) Uani 1 1 d . . . . .
C203 C 0.1989(2) 0.3919(2) 0.51085(19) 0.0221(6) Uani 1 1 d . . . . .
C204 C 0.1945(2) 0.3015(2) 0.5098(2) 0.0258(7) Uani 1 1 d . . . . .
C205 C 0.2604(2) 0.2502(2) 0.50709(18) 0.0227(7) Uani 1 1 d . . . . .
C206 C 0.3321(2) 0.2939(2) 0.5078(2) 0.0243(7) Uani 1 1 d . . . . .
C207 C 0.3377(2) 0.3844(2) 0.51070(19) 0.0222(7) Uani 1 1 d . . . . .
C208 C 0.2552(2) 0.1531(2) 0.50387(18) 0.0225(7) Uani 1 1 d . . . . .
C209 C 0.2512(2) 0.1045(2) 0.56452(19) 0.0234(7) Uani 1 1 d . . . . .
C210 C 0.2503(2) 0.0139(2) 0.56378(19) 0.0227(7) Uani 1 1 d . . . . .
C211 C 0.2527(2) -0.0327(2) 0.50162(18) 0.0220(7) Uani 1 1 d . . . . .
C212 C 0.2546(2) 0.0153(2) 0.4406(2) 0.0271(7) Uani 1 1 d . . . . .
C213 C 0.2564(2) 0.1060(2) 0.4419(2) 0.0279(7) Uani 1 1 d . . . . .
C214 C 0.2558(2) -0.1324(2) 0.50240(18) 0.0209(6) Uani 1 1 d . . . . .
F21 F 0.13239(13) 0.43780(13) 0.51231(13) 0.0321(5) Uani 1 1 d . . . . .
F22 F 0.12312(14) 0.26295(13) 0.50927(15) 0.0399(5) Uani 1 1 d . . . . .
F23 F 0.39754(14) 0.24757(13) 0.50419(14) 0.0365(5) Uani 1 1 d . . . . .
F24 F 0.40906(14) 0.42265(13) 0.51120(15) 0.0387(5) Uani 1 1 d . . . . .
F25 F 0.24946(16) 0.14618(13) 0.62646(12) 0.0359(5) Uani 1 1 d . . . . .
F26 F 0.24639(15) -0.02939(13) 0.62365(12) 0.0350(5) Uani 1 1 d . . . . .
F27 F 0.25714(17) -0.02608(13) 0.37879(12) 0.0403(6) Uani 1 1 d . . . . .
F28 F 0.25960(17) 0.14917(13) 0.38107(12) 0.0423(6) Uani 1 1 d . . . . .
C11N C 0.0006(2) 0.6359(2) 0.33228(19) 0.0229(7) Uani 1 1 d . . . . .
C12N C -0.0659(3) 0.6174(3) 0.2513(2) 0.0417(10) Uani 1 1 d . . . . .
H121 H -0.0994 0.5651 0.2517 0.063 Uiso 1 1 calc R U . . .
H122 H -0.0367 0.6072 0.2173 0.063 Uiso 1 1 calc R U . . .
H123 H -0.1054 0.6677 0.2319 0.063 Uiso 1 1 calc R U . . .
O11N O 0.06646(14) 0.68130(15) 0.34204(13) 0.0236(5) Uani 1 1 d . . . . .
N11N N -0.0134(2) 0.6044(2) 0.39032(17) 0.0356(7) Uani 1 1 d . . . . .
H11A H 0.0242 0.6146 0.4388 0.043 Uiso 1 1 calc R U . . .
H11B H -0.0604 0.5729 0.3807 0.043 Uiso 1 1 calc R U . . .
O21N O 0.46102(15) 0.69902(18) 0.67030(14) 0.0357(6) Uani 1 1 d . U . . .
C21N C 0.5356(2) 0.6790(3) 0.68143(19) 0.0380(9) Uani 1 1 d D U . . .
C22N C 0.5961(3) 0.6368(4) 0.7577(3) 0.0341(14) Uani 0.650(6) 1 d D U P A 1
H22A H 0.6555 0.6587 0.7733 0.051 Uiso 0.650(6) 1 calc R U P A 1
H22B H 0.5953 0.5729 0.7510 0.051 Uiso 0.650(6) 1 calc R U P A 1
H22C H 0.5767 0.6513 0.7981 0.051 Uiso 0.650(6) 1 calc R U P A 1
N21N N 0.5635(4) 0.6877(6) 0.6284(4) 0.075(2) Uani 0.650(6) 1 d D U P A 1
H21A H 0.5288 0.7087 0.5822 0.090 Uiso 0.650(6) 1 calc R U P A 1
H21B H 0.6174 0.6728 0.6384 0.090 Uiso 0.650(6) 1 calc R U P A 1
C23N C 0.5423(8) 0.6122(11) 0.6209(7) 0.057(3) Uani 0.350(6) 1 d . U P A 2
H23A H 0.6034 0.6065 0.6297 0.085 Uiso 0.350(6) 1 calc R U P A 2
H23B H 0.5075 0.6337 0.5677 0.085 Uiso 0.350(6) 1 calc R U P A 2
H23C H 0.5202 0.5548 0.6275 0.085 Uiso 0.350(6) 1 calc R U P A 2
N22N N 0.6109(5) 0.7053(7) 0.7352(5) 0.057(3) Uani 0.350(6) 1 d D U P A 2
H22A H 0.6127 0.7434 0.7708 0.068 Uiso 0.350(6) 1 calc R U P A 2
H22B H 0.6596 0.6849 0.7357 0.068 Uiso 0.350(6) 1 calc R U P A 2
N11 N -0.003(2) 0.0806(14) 0.4208(12) 0.064(4) Uani 0.42(4) 1 d . U P B 1
N12 N -0.0408(16) 0.0878(9) 0.4162(8) 0.071(4) Uani 0.58(4) 1 d . U P B 2
C11 C -0.0109(4) 0.1083(3) 0.4792(3) 0.0573(13) Uani 1 1 d . U . . .
C12 C 0.0068(3) 0.1375(3) 0.5568(3) 0.0455(10) Uani 1 1 d . . . . .
H12A H -0.0101 0.1992 0.5552 0.068 Uiso 1 1 calc R U . . .
H12B H 0.0692 0.1312 0.5906 0.068 Uiso 1 1 calc R U . . .
H12C H -0.0267 0.1018 0.5775 0.068 Uiso 1 1 calc R U . . .
N21 N 0.1905(2) 0.4952(2) 0.6770(2) 0.0474(9) Uani 1 1 d . . . . .
C21 C 0.2617(3) 0.5139(2) 0.7070(2) 0.0340(8) Uani 1 1 d . . . . .
C22 C 0.3528(3) 0.5387(3) 0.7459(2) 0.0425(10) Uani 1 1 d . . . . .
H22A H 0.3573 0.6011 0.7594 0.064 Uiso 1 1 calc R U . . .
H22B H 0.3808 0.5277 0.7110 0.064 Uiso 1 1 calc R U . . .
H22C H 0.3817 0.5038 0.7937 0.064 Uiso 1 1 calc R U . . .
N31 N 0.7521(3) 0.6162(5) 0.6895(4) 0.104(2) Uani 1 1 d . U . . .
C31 C 0.7906(3) 0.5537(5) 0.7104(4) 0.0708(16) Uani 1 1 d . U . . .
C32 C 0.8397(4) 0.4737(4) 0.7396(3) 0.0750(17) Uani 1 1 d . U . . .
H32A H 0.8710 0.4767 0.7966 0.113 Uiso 1 1 calc R U . . .
H32B H 0.8817 0.4667 0.7170 0.113 Uiso 1 1 calc R U . . .
H32C H 0.7998 0.4235 0.7248 0.113 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 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'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
O11 Zn1 Zn2 77.41(7) . . ?
O14 Zn1 Zn2 81.76(7) 4_675 . ?
O14 Zn1 O11 159.06(10) 4_675 . yes
O21 Zn1 Zn2 77.24(7) . . ?
O21 Zn1 O11 88.73(9) . . yes
O21 Zn1 O14 88.83(10) . 4_675 yes
O21 Zn1 O24 157.10(10) . 1_565 yes
O24 Zn1 Zn2 79.87(7) 1_565 . ?
O24 Zn1 O11 87.01(10) 1_565 . yes
O24 Zn1 O14 87.18(10) 1_565 4_675 yes
O11N Zn1 Zn2 174.29(7) . . ?
O11N Zn1 O11 100.91(9) . . yes
O11N Zn1 O14 100.03(10) . 4_675 yes
O11N Zn1 O21 97.33(9) . . yes
O11N Zn1 O24 105.57(10) . 1_565 yes
O12 Zn2 Zn1 80.28(7) . . ?
O12 Zn2 O13 156.02(10) . 4_675 yes
O12 Zn2 O22 88.64(9) . . yes
O12 Zn2 O23 86.64(9) . 1_565 yes
O13 Zn2 Zn1 75.84(8) 4_675 . ?
O22 Zn2 Zn1 80.13(6) . . ?
O22 Zn2 O13 89.36(10) . 4_675 yes
O22 Zn2 O23 157.81(10) . 1_565 yes
O23 Zn2 Zn1 77.71(7) 1_565 . ?
O23 Zn2 O13 86.26(10) 1_565 4_675 yes
O21N Zn2 Zn1 176.04(8) . . ?
O21N Zn2 O12 99.45(10) . . yes
O21N Zn2 O13 104.53(11) . 4_675 yes
O21N Zn2 O22 95.93(10) . . yes
O21N Zn2 O23 106.23(11) . 1_565 yes
C101 O11 Zn1 128.5(2) . . ?
C101 O12 Zn2 126.2(2) . . ?
C114 O13 Zn2 131.2(2) . 4_576 ?
C114 O14 Zn1 123.4(2) . 4_576 ?
O11 C101 C102 115.7(3) . . ?
O12 C101 O11 127.3(3) . . ?
O12 C101 C102 117.0(3) . . ?
C103 C102 C101 121.7(3) . . ?
C103 C102 C107 116.7(3) . . ?
C107 C102 C101 121.5(3) . . ?
C104 C103 C102 121.8(3) . . ?
F11 C103 C102 120.0(3) . . ?
F11 C103 C104 118.2(3) . . ?
C103 C104 C105 121.4(3) . . ?
F12 C104 C103 119.1(3) . . ?
F12 C104 C105 119.5(3) . . ?
C104 C105 C108 121.8(3) . . ?
C106 C105 C104 116.9(3) . . ?
C106 C105 C108 121.4(3) . . ?
C107 C106 C105 121.7(3) . . ?
F13 C106 C105 119.2(3) . . ?
F13 C106 C107 119.1(3) . . ?
C106 C107 C102 121.4(3) . . ?
F14 C107 C102 120.7(3) . . ?
F14 C107 C106 117.8(3) . . ?
C109 C108 C105 121.4(3) . . ?
C109 C108 C113 116.8(3) . . ?
C113 C108 C105 121.8(3) . . ?
C108 C109 C110 121.6(3) . . ?
F15 C109 C108 119.7(3) . . ?
F15 C109 C110 118.7(3) . . ?
C111 C110 C109 121.5(3) . . ?
F16 C110 C109 119.1(3) . . ?
F16 C110 C111 119.5(3) . . ?
C110 C111 C114 120.6(3) . . ?
C112 C111 C110 117.2(3) . . ?
C112 C111 C114 122.2(3) . . ?
C111 C112 C113 121.4(3) . . ?
F17 C112 C111 119.6(3) . . ?
F17 C112 C113 118.9(3) . . ?
C108 C113 C112 121.5(3) . . ?
F18 C113 C108 119.7(3) . . ?
F18 C113 C112 118.8(4) . . ?
O13 C114 C111 115.6(3) . . ?
O14 C114 O13 127.7(3) . . ?
O14 C114 C111 116.7(3) . . ?
C201 O21 Zn1 129.7(2) . . ?
C201 O22 Zn2 125.2(2) . . ?
C214 O23 Zn2 128.4(2) . 1_545 ?
C214 O24 Zn1 125.9(2) . 1_545 ?
O21 C201 C202 115.4(3) . . ?
O22 C201 O21 127.5(3) . . ?
O22 C201 C202 117.1(3) . . ?
C203 C202 C201 120.1(3) . . ?
C207 C202 C201 122.4(3) . . ?
C207 C202 C203 117.4(3) . . ?
C204 C203 C202 121.3(3) . . ?
F21 C203 C202 120.0(3) . . ?
F21 C203 C204 118.8(3) . . ?
C203 C204 C205 121.6(3) . . ?
F22 C204 C203 118.7(3) . . ?
F22 C204 C205 119.6(3) . . ?
C204 C205 C208 122.0(3) . . ?
C206 C205 C204 116.8(3) . . ?
C206 C205 C208 121.2(3) . . ?
C205 C206 C207 121.7(3) . . ?
F23 C206 C205 119.4(3) . . ?
F23 C206 C207 118.9(3) . . ?
C202 C207 C206 121.2(3) . . ?
F24 C207 C202 120.1(3) . . ?
F24 C207 C206 118.7(3) . . ?
C209 C208 C205 121.3(3) . . ?
C213 C208 C205 122.0(3) . . ?
C213 C208 C209 116.6(3) . . ?
C210 C209 C208 121.8(3) . . ?
F25 C209 C208 119.7(3) . . ?
F25 C209 C210 118.4(3) . . ?
C209 C210 C211 121.0(3) . . ?
F26 C210 C209 119.3(3) . . ?
F26 C210 C211 119.7(3) . . ?
C210 C211 C214 121.1(3) . . ?
C212 C211 C210 117.2(3) . . ?
C212 C211 C214 121.7(3) . . ?
C211 C212 C213 121.6(3) . . ?
F27 C212 C211 120.1(3) . . ?
F27 C212 C213 118.3(3) . . ?
C212 C213 C208 121.7(3) . . ?
F28 C213 C208 119.6(3) . . ?
F28 C213 C212 118.8(3) . . ?
O23 C214 O24 128.1(3) . . ?
O23 C214 C211 115.7(3) . . ?
O24 C214 C211 116.1(3) . . ?
O11N C11N C12N 119.3(3) . . ?
O11N C11N N11N 123.1(3) . . ?
N11N C11N C12N 117.6(3) . . ?
C11N C12N H121 109.5 . . ?
C11N C12N H122 109.5 . . ?
C11N C12N H123 109.5 . . ?
H121 C12N H122 109.5 . . ?
H121 C12N H123 109.5 . . ?
H122 C12N H123 109.5 . . ?
C11N O11N Zn1 131.7(2) . . ?
C11N N11N H11A 120.0 . . ?
C11N N11N H11B 120.0 . . ?
H11A N11N H11B 120.0 . . ?
C21N O21N Zn2 133.3(2) . . ?
O21N C21N C22N 119.9(3) . . ?
O21N C21N N21N 122.4(4) . . ?
O21N C21N C23N 115.2(5) . . ?
O21N C21N N22N 130.3(6) . . ?
N21N C21N C22N 117.6(4) . . ?
N22N C21N C23N 114.5(7) . . ?
C21N C22N H22A 109.5 . . ?
C21N C22N H22B 109.5 . . ?
C21N C22N H22C 109.5 . . ?
H22A C22N H22B 109.5 . . ?
H22A C22N H22C 109.5 . . ?
H22B C22N H22C 109.5 . . ?
C21N N21N H21A 120.0 . . ?
C21N N21N H21B 120.0 . . ?
H21A N21N H21B 120.0 . . ?
C21N C23N H23A 109.5 . . ?
C21N C23N H23B 109.5 . . ?
C21N C23N H23C 109.5 . . ?
H23A C23N H23B 109.5 . . ?
H23A C23N H23C 109.5 . . ?
H23B C23N H23C 109.5 . . ?
C21N N22N H22A 120.0 . . ?
C21N N22N H22B 120.0 . . ?
H22A N22N H22B 120.0 . . ?
N11 C11 C12 163.1(15) . . ?
N12 C11 C12 166.8(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N21 C21 C22 179.4(5) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
N31 C31 C32 178.2(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn2 3.0333(5) . ?
Zn1 O11 2.057(2) . yes
Zn1 O14 2.049(2) 4_675 yes
Zn1 O21 2.022(2) . yes
Zn1 O24 2.036(2) 1_565 yes
Zn1 O11N 1.961(2) . yes
Zn2 O12 2.033(2) . yes
Zn2 O13 2.051(2) 4_675 yes
Zn2 O22 2.038(2) . yes
Zn2 O23 2.046(2) 1_565 yes
Zn2 O21N 1.943(2) . yes
O11 C101 1.259(4) . ?
O12 C101 1.243(4) . ?
O13 Zn2 2.051(2) 4_576 ?
O13 C114 1.251(4) . ?
O14 Zn1 2.049(2) 4_576 ?
O14 C114 1.243(4) . ?
C101 C102 1.509(4) . ?
C102 C103 1.383(5) . ?
C102 C107 1.391(4) . ?
C103 C104 1.377(4) . ?
C103 F11 1.342(4) . ?
C104 C105 1.391(5) . ?
C104 F12 1.344(4) . ?
C105 C106 1.382(5) . ?
C105 C108 1.487(4) . ?
C106 C107 1.379(4) . ?
C106 F13 1.344(4) . ?
C107 F14 1.332(4) . ?
C108 C109 1.375(5) . ?
C108 C113 1.376(5) . ?
C109 C110 1.384(4) . ?
C109 F15 1.344(4) . ?
C110 C111 1.372(5) . ?
C110 F16 1.335(4) . ?
C111 C112 1.371(5) . ?
C111 C114 1.516(4) . ?
C112 C113 1.386(5) . ?
C112 F17 1.340(4) . ?
C113 F18 1.337(4) . ?
O21 C201 1.250(4) . ?
O22 C201 1.246(4) . ?
O23 Zn2 2.046(2) 1_545 ?
O23 C214 1.243(4) . ?
O24 Zn1 2.036(2) 1_545 ?
O24 C214 1.247(4) . ?
C201 C202 1.509(4) . ?
C202 C203 1.382(4) . ?
C202 C207 1.379(4) . ?
C203 C204 1.378(5) . ?
C203 F21 1.338(4) . ?
C204 C205 1.384(5) . ?
C204 F22 1.342(4) . ?
C205 C206 1.380(5) . ?
C205 C208 1.483(4) . ?
C206 C207 1.382(4) . ?
C206 F23 1.342(4) . ?
C207 F24 1.341(4) . ?
C208 C209 1.392(4) . ?
C208 C213 1.383(5) . ?
C209 C210 1.380(4) . ?
C209 F25 1.345(4) . ?
C210 C211 1.391(4) . ?
C210 F26 1.338(4) . ?
C211 C212 1.379(5) . ?
C211 C214 1.519(4) . ?
C212 C213 1.383(5) . ?
C212 F27 1.347(4) . ?
C213 F28 1.347(4) . ?
C11N C12N 1.491(5) . ?
C11N O11N 1.259(4) . ?
C11N N11N 1.311(4) . ?
C12N H121 0.9800 . ?
C12N H122 0.9800 . ?
C12N H123 0.9800 . ?
N11N H11A 0.8800 . ?
N11N H11B 0.8800 . ?
O21N C21N 1.229(4) . ?
C21N C22N 1.511(3) . ?
C21N N21N 1.287(4) . ?
C21N C23N 1.573(15) . ?
C21N N22N 1.309(5) . ?
C22N H22A 0.9800 . ?
C22N H22B 0.9800 . ?
C22N H22C 0.9800 . ?
N21N H21A 0.8800 . ?
N21N H21B 0.8800 . ?
C23N H23A 0.9800 . ?
C23N H23B 0.9800 . ?
C23N H23C 0.9800 . ?
N22N H22A 0.8800 . ?
N22N H22B 0.8800 . ?
N11 C11 1.25(2) . ?
N12 C11 1.124(14) . ?
C11 C12 1.438(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N21 C21 1.130(5) . ?
C21 C22 1.448(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N31 C31 1.126(8) . ?
C31 C32 1.446(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
