# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sn630
_database_code_depnum_ccdc_archive 'CCDC 1879950'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 F8 O10 Zn'
_chemical_formula_weight         635.71

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   12.6244(3)
_cell_length_b                   15.2868(4)
_cell_length_c                   38.1764(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.201(2)
_cell_angle_gamma                90
_cell_volume                     7309.4(3)
_cell_formula_units_Z            12
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    7401
_cell_measurement_theta_min      3.96
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             3840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.123
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            20127
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         3.296
_diffrn_reflns_theta_max         28.445
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.666
_diffrn_reflns_point_group_measured_fraction_full 0.810
_reflns_number_total             12281
_reflns_number_gt                10116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.516
_reflns_Friedel_fraction_max     0.470
_reflns_Friedel_fraction_full    0.609

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2018 (Sheldrick, 2015)'

_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²+2.0285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.499(11)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         12281
_refine_ls_number_parameters     1110
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 -0.00452(4) 0.09369(4) 0.33108(2) 0.01577(15) Uani 1 1 d . . . . .
O11 O -0.0801(3) -0.0163(3) 0.35001(10) 0.0213(9) Uani 1 1 d D . . . .
H11 H -0.112(3) -0.016(4) 0.3682(7) 0.026 Uiso 1 1 d D U . . .
C11 C -0.0249(4) -0.0940(4) 0.34625(13) 0.0224(12) Uani 1 1 d . . . . .
H11A H -0.073138 -0.144796 0.347259 0.027 Uiso 1 1 calc R U . . .
H11B H 0.035107 -0.099882 0.365456 0.027 Uiso 1 1 calc R U . . .
C12 C 0.0166(4) -0.0905(4) 0.31083(12) 0.0206(11) Uani 1 1 d . . . . .
H12A H 0.065670 -0.139993 0.308253 0.025 Uiso 1 1 calc R U . . .
H12B H -0.043029 -0.093045 0.291377 0.025 Uiso 1 1 calc R U . . .
O12 O 0.0708(3) -0.0106(3) 0.31049(10) 0.0248(9) Uani 1 1 d D . . . .
H12 H 0.114(3) -0.007(4) 0.2956(8) 0.030 Uiso 1 1 d D U . . .
O13 O 0.1313(2) 0.1162(2) 0.36705(7) 0.0206(7) Uani 1 1 d D . . . .
H13 H 0.154(3) 0.086(2) 0.3852(7) 0.025 Uiso 1 1 d D U . . .
C13 C 0.1166(4) 0.2000(4) 0.38400(13) 0.0260(13) Uani 1 1 d . . . . .
H13A H 0.123277 0.248388 0.367161 0.031 Uiso 1 1 calc R U . . .
H13B H 0.171963 0.207889 0.404548 0.031 Uiso 1 1 calc R U . . .
C14 C 0.0084(3) 0.2011(3) 0.39575(11) 0.0278(11) Uani 1 1 d . . . . .
H14A H 0.004772 0.157934 0.414879 0.033 Uiso 1 1 calc R U . . .
H14B H -0.007012 0.259811 0.404833 0.033 Uiso 1 1 calc R U . . .
O14 O -0.0674(2) 0.1797(2) 0.36606(8) 0.0211(7) Uani 1 1 d D . . . .
H14 H -0.120(2) 0.156(3) 0.3746(10) 0.025 Uiso 1 1 d D U . . .
O15 O -0.1394(2) 0.1205(2) 0.29544(7) 0.0190(7) Uani 1 1 d D . . . .
H15 H -0.161(3) 0.090(2) 0.2776(7) 0.023 Uiso 1 1 d D U . . .
C15 C -0.1257(4) 0.2064(4) 0.28079(13) 0.0243(13) Uani 1 1 d . . . . .
H15A H -0.132803 0.251724 0.298879 0.029 Uiso 1 1 calc R U . . .
H15B H -0.181399 0.216816 0.260571 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0174(3) 0.2120(3) 0.26882(10) 0.0251(11) Uani 1 1 d . . . . .
H16A H -0.012681 0.171864 0.248719 0.030 Uiso 1 1 calc R U . . .
H16B H -0.003306 0.272315 0.261189 0.030 Uiso 1 1 calc R U . . .
O16 O 0.0583(2) 0.1875(2) 0.29824(7) 0.0205(7) Uani 1 1 d D . . . .
H16 H 0.115(2) 0.169(3) 0.2901(9) 0.025 Uiso 1 1 d D U . . .
Zn2 Zn 0.50462(4) 0.40753(4) 0.33508(2) 0.01652(16) Uani 1 1 d . . . . .
O21 O 0.3899(3) 0.3168(2) 0.34701(8) 0.0228(7) Uani 1 1 d D . . . .
H21 H 0.366(3) 0.332(3) 0.3661(6) 0.027 Uiso 1 1 d D U . . .
C21 C 0.3110(3) 0.2982(4) 0.31749(10) 0.0287(11) Uani 1 1 d . . . . .
H21A H 0.252223 0.341404 0.316179 0.034 Uiso 1 1 calc R U . . .
H21B H 0.280667 0.239001 0.319809 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3669(4) 0.3034(4) 0.28497(12) 0.0242(13) Uani 1 1 d . . . . .
H22A H 0.415684 0.252826 0.284367 0.029 Uiso 1 1 calc R U . . .
H22B H 0.313633 0.300865 0.263641 0.029 Uiso 1 1 calc R U . . .
O22 O 0.4268(2) 0.3833(2) 0.28488(7) 0.0234(7) Uani 1 1 d D . . . .
H22 H 0.389(3) 0.4264(17) 0.2777(10) 0.028 Uiso 1 1 d D U . . .
O23 O 0.5900(3) 0.5182(3) 0.32003(10) 0.0246(10) Uani 1 1 d D . . . .
H23 H 0.610(4) 0.512(4) 0.2996(7) 0.030 Uiso 1 1 d D U . . .
C23 C 0.5297(4) 0.6003(4) 0.32106(12) 0.0206(12) Uani 1 1 d . . . . .
H23A H 0.476966 0.606033 0.299709 0.025 Uiso 1 1 calc R U . . .
H23B H 0.578540 0.651176 0.322333 0.025 Uiso 1 1 calc R U . . .
C24 C 0.4743(4) 0.5952(5) 0.35367(13) 0.0236(12) Uani 1 1 d . . . . .
H24A H 0.526921 0.596822 0.375191 0.028 Uiso 1 1 calc R U . . .
H24B H 0.424059 0.644674 0.354456 0.028 Uiso 1 1 calc R U . . .
O24 O 0.4167(3) 0.5118(3) 0.35115(10) 0.0247(9) Uani 1 1 d D . . . .
H24 H 0.396(3) 0.503(4) 0.3712(6) 0.030 Uiso 1 1 d D U . . .
O25 O 0.5829(2) 0.3775(2) 0.38455(8) 0.0251(7) Uani 1 1 d D . . . .
H25 H 0.625(3) 0.415(2) 0.3945(10) 0.030 Uiso 1 1 d D U . . .
C25 C 0.6404(4) 0.2963(4) 0.38290(12) 0.0252(13) Uani 1 1 d . . . . .
H25A H 0.590087 0.246424 0.382113 0.030 Uiso 1 1 calc R U . . .
H25B H 0.693285 0.289941 0.404191 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6968(3) 0.2961(4) 0.35011(10) 0.0284(11) Uani 1 1 d . . . . .
H26A H 0.756996 0.338064 0.352815 0.034 Uiso 1 1 calc R U . . .
H26B H 0.725117 0.237114 0.346055 0.034 Uiso 1 1 calc R U . . .
O26 O 0.6194(3) 0.3212(2) 0.32108(8) 0.0225(7) Uani 1 1 d D . . . .
H26 H 0.638(3) 0.332(3) 0.3010(6) 0.027 Uiso 1 1 d D U . . .
Zn3 Zn 0.500000 0.58712(6) 0.500000 0.0171(2) Uani 1 2 d S T P . .
O31 O 0.3854(3) 0.6763(3) 0.51199(9) 0.0224(9) Uani 1 1 d D . . . .
H31 H 0.349(3) 0.653(3) 0.5271(7) 0.027 Uiso 1 1 d D U . . .
C31 C 0.3091(4) 0.6996(4) 0.48210(11) 0.0283(13) Uani 1 1 d . . . . .
H31A H 0.280310 0.758912 0.485232 0.034 Uiso 1 1 calc R U . . .
H31B H 0.248996 0.657512 0.479429 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3684(5) 0.6969(4) 0.44999(12) 0.0267(14) Uani 1 1 d . . . . .
H32A H 0.317152 0.702482 0.428247 0.032 Uiso 1 1 calc R U . . .
H32B H 0.419355 0.746238 0.450797 0.032 Uiso 1 1 calc R U . . .
O32 O 0.4248(3) 0.6155(2) 0.44960(8) 0.0228(8) Uani 1 1 d D . . . .
H32 H 0.387(3) 0.586(2) 0.4347(8) 0.027 Uiso 1 1 d D U . . .
O33 O 0.4084(3) 0.4803(3) 0.51279(10) 0.0193(9) Uani 1 1 d D . . . .
H33 H 0.375(3) 0.486(4) 0.5309(7) 0.023 Uiso 1 1 d D U . . .
C33 C 0.4676(4) 0.4024(4) 0.51522(13) 0.0254(12) Uani 1 1 d . . . . .
H33A H 0.419249 0.351193 0.513770 0.031 Uiso 1 1 calc R U . . .
H33B H 0.514975 0.399943 0.537911 0.031 Uiso 1 1 calc R U . . .
Zn4 Zn 0.000000 0.90129(6) 0.500000 0.0159(2) Uani 1 2 d S T P . .
O41 O -0.0626(3) 0.8127(3) 0.53409(9) 0.0224(8) Uani 1 1 d D . . . .
H41 H -0.122(2) 0.834(3) 0.5386(11) 0.027 Uiso 1 1 d D U . . .
C41 C 0.0144(4) 0.7897(4) 0.56407(11) 0.0257(12) Uani 1 1 d . . . . .
H41A H 0.000657 0.729864 0.572314 0.031 Uiso 1 1 calc R U . . .
H41B H 0.009824 0.831051 0.583786 0.031 Uiso 1 1 calc R U . . .
C42 C 0.1240(4) 0.7947(4) 0.55165(13) 0.0249(14) Uani 1 1 d . . . . .
H42A H 0.180010 0.787451 0.572029 0.030 Uiso 1 1 calc R U . . .
H42B H 0.131827 0.746898 0.534648 0.030 Uiso 1 1 calc R U . . .
O42 O 0.1362(3) 0.8770(3) 0.53523(8) 0.0250(8) Uani 1 1 d D . . . .
H42 H 0.127(3) 0.914(2) 0.5511(8) 0.030 Uiso 1 1 d D U . . .
O43 O 0.0697(3) 1.0086(3) 0.47775(10) 0.0249(9) Uani 1 1 d D . . . .
H43 H 0.087(3) 1.004(3) 0.4571(5) 0.030 Uiso 1 1 d D U . . .
C43 C 0.0180(4) 1.0923(5) 0.48238(13) 0.0267(13) Uani 1 1 d . . . . .
H43A H -0.043735 1.100105 0.463931 0.032 Uiso 1 1 calc R U . . .
H43B H 0.068850 1.140809 0.480468 0.032 Uiso 1 1 calc R U . . .
O101 O 0.1578(3) -0.0001(3) 0.41934(9) 0.0250(9) Uani 1 1 d . . . . .
O102 O 0.2261(3) -0.1286(3) 0.43676(10) 0.0298(10) Uani 1 1 d . . . . .
O103 O 0.7601(3) -0.1164(3) 0.22468(10) 0.0312(10) Uani 1 1 d . . . . .
O104 O 0.8278(3) 0.0143(3) 0.24048(10) 0.0246(10) Uani 1 1 d . . . . .
C101 C 0.2232(4) -0.0612(4) 0.41906(13) 0.0170(12) Uani 1 1 d . . . . .
C102 C 0.3048(4) -0.0544(4) 0.39279(13) 0.0179(12) Uani 1 1 d . . . . .
C103 C 0.3699(4) 0.0190(4) 0.39195(13) 0.0160(11) Uani 1 1 d . . . . .
C104 C 0.4471(4) 0.0249(4) 0.36895(13) 0.0172(12) Uani 1 1 d . . . . .
C105 C 0.4590(4) -0.0434(4) 0.34538(13) 0.0180(13) Uani 1 1 d . . . . .
C106 C 0.3909(4) -0.1153(4) 0.34509(13) 0.0210(13) Uani 1 1 d . . . . .
C107 C 0.3167(4) -0.1187(4) 0.36896(13) 0.0204(12) Uani 1 1 d . . . . .
C108 C 0.7666(4) -0.0496(4) 0.24285(12) 0.0178(13) Uani 1 1 d . . . . .
C109 C 0.6920(4) -0.0447(4) 0.27114(13) 0.0196(14) Uani 1 1 d . . . . .
C110 C 0.6866(4) -0.1106(4) 0.29538(13) 0.0192(12) Uani 1 1 d . . . . .
C111 C 0.6157(4) -0.1099(4) 0.32000(13) 0.0202(13) Uani 1 1 d . . . . .
C112 C 0.5445(4) -0.0403(4) 0.32092(14) 0.0174(13) Uani 1 1 d . . . . .
C113 C 0.5499(4) 0.0291(4) 0.29745(12) 0.0162(11) Uani 1 1 d . . . . .
C114 C 0.6242(4) 0.0266(4) 0.27361(13) 0.0162(12) Uani 1 1 d . . . . .
F11 F 0.3644(2) 0.0838(2) 0.41505(7) 0.0256(7) Uani 1 1 d . . . . .
F12 F 0.5121(2) 0.0921(2) 0.37106(7) 0.0250(7) Uani 1 1 d . . . . .
F13 F 0.3992(2) -0.1783(3) 0.32244(8) 0.0341(8) Uani 1 1 d . . . . .
F14 F 0.2543(2) -0.1918(2) 0.36711(8) 0.0327(8) Uani 1 1 d . . . . .
F15 F 0.7517(2) -0.1815(3) 0.29593(8) 0.0295(8) Uani 1 1 d . . . . .
F16 F 0.6133(2) -0.1743(3) 0.34257(7) 0.0300(8) Uani 1 1 d . . . . .
F17 F 0.4813(2) 0.0932(3) 0.29652(7) 0.0261(7) Uani 1 1 d . . . . .
F18 F 0.6238(2) 0.0928(3) 0.25064(7) 0.0265(7) Uani 1 1 d . . . . .
O201 O -0.3208(3) 0.4874(3) 0.42909(10) 0.0278(10) Uani 1 1 d . . . . .
O202 O -0.2647(3) 0.6247(3) 0.44009(10) 0.0347(11) Uani 1 1 d . . . . .
O203 O 0.2737(3) 0.6380(3) 0.23177(10) 0.0288(10) Uani 1 1 d . . . . .
O204 O 0.3330(3) 0.5029(3) 0.24530(10) 0.0300(10) Uani 1 1 d . . . . .
C201 C -0.2661(5) 0.5551(5) 0.42397(14) 0.0255(14) Uani 1 1 d . . . . .
C202 C -0.1932(4) 0.5473(4) 0.39509(13) 0.0183(12) Uani 1 1 d . . . . .
C203 C -0.1238(4) 0.4794(4) 0.39348(13) 0.0215(13) Uani 1 1 d . . . . .
C204 C -0.0509(4) 0.4795(4) 0.36929(14) 0.0195(13) Uani 1 1 d . . . . .
C205 C -0.0425(4) 0.5451(4) 0.34565(14) 0.0166(12) Uani 1 1 d . . . . .
C206 C -0.1151(4) 0.6124(4) 0.34734(13) 0.0211(13) Uani 1 1 d . . . . .
C207 C -0.1872(4) 0.6163(4) 0.37129(13) 0.0215(13) Uani 1 1 d . . . . .
C208 C 0.2737(4) 0.5690(4) 0.24841(14) 0.0224(13) Uani 1 1 d . . . . .
C209 C 0.1935(4) 0.5588(4) 0.27439(13) 0.0203(13) Uani 1 1 d . . . . .
C210 C 0.1808(4) 0.6271(4) 0.29823(13) 0.0226(13) Uani 1 1 d . . . . .
C211 C 0.1050(4) 0.6189(4) 0.32105(14) 0.0245(14) Uani 1 1 d . . . . .
C212 C 0.0381(4) 0.5476(4) 0.32184(13) 0.0175(13) Uani 1 1 d . . . . .
C213 C 0.0526(4) 0.4836(4) 0.29819(13) 0.0178(12) Uani 1 1 d . . . . .
C214 C 0.1277(4) 0.4880(4) 0.27519(13) 0.0212(13) Uani 1 1 d . . . . .
F21 F -0.1238(2) 0.4103(3) 0.41594(7) 0.0267(7) Uani 1 1 d . . . . .
F22 F 0.0182(2) 0.4088(3) 0.37026(7) 0.0275(8) Uani 1 1 d . . . . .
F23 F -0.1172(2) 0.6808(2) 0.32381(7) 0.0284(7) Uani 1 1 d . . . . .
F24 F -0.2538(2) 0.6825(3) 0.37110(8) 0.0318(8) Uani 1 1 d . . . . .
F25 F 0.2429(3) 0.6960(3) 0.29934(8) 0.0387(10) Uani 1 1 d . . . . .
F26 F 0.1000(2) 0.6864(2) 0.34447(7) 0.0319(8) Uani 1 1 d . . . . .
F27 F -0.0116(2) 0.4103(3) 0.29678(7) 0.0280(8) Uani 1 1 d . . . . .
F28 F 0.1345(2) 0.4201(2) 0.25240(7) 0.0286(9) Uani 1 1 d . . . . .
O301 O 0.8354(3) -0.0136(3) 0.41096(9) 0.0225(9) Uani 1 1 d . . . . .
O302 O 0.7685(3) 0.1187(3) 0.39453(10) 0.0288(10) Uani 1 1 d . . . . .
C301 C 0.7716(4) 0.0510(4) 0.41240(14) 0.0224(13) Uani 1 1 d . . . . .
C302 C 0.6931(4) 0.0426(4) 0.43922(13) 0.0161(12) Uani 1 1 d . . . . .
C303 C 0.6248(4) -0.0268(4) 0.44026(12) 0.0196(12) Uani 1 1 d . . . . .
C304 C 0.5516(4) -0.0291(4) 0.46390(13) 0.0189(13) Uani 1 1 d . . . . .
C305 C 0.5400(4) 0.0360(4) 0.48771(13) 0.0164(12) Uani 1 1 d . . . . .
C306 C 0.6101(4) 0.1051(4) 0.48682(14) 0.0203(13) Uani 1 1 d . . . . .
C307 C 0.6832(4) 0.1105(4) 0.46309(13) 0.0234(13) Uani 1 1 d . . . . .
F31 F 0.6291(2) -0.0946(3) 0.41770(7) 0.0263(7) Uani 1 1 d . . . . .
F32 F 0.4844(2) -0.1005(2) 0.46283(7) 0.0255(7) Uani 1 1 d . . . . .
F33 F 0.6092(2) 0.1732(2) 0.51017(7) 0.0304(8) Uani 1 1 d . . . . .
F34 F 0.7492(2) 0.1787(3) 0.46401(8) 0.0325(8) Uani 1 1 d . . . . .
O401 O 0.3267(3) 0.4987(3) 0.40750(10) 0.0291(10) Uani 1 1 d . . . . .
O402 O 0.2708(3) 0.3624(3) 0.39595(10) 0.0326(11) Uani 1 1 d . . . . .
C401 C 0.2705(4) 0.4331(4) 0.41161(13) 0.0186(12) Uani 1 1 d . . . . .
C402 C 0.1944(4) 0.4391(4) 0.43936(13) 0.0181(12) Uani 1 1 d . . . . .
C403 C 0.1282(4) 0.5125(4) 0.44117(13) 0.0170(12) Uani 1 1 d . . . . .
C404 C 0.0536(4) 0.5171(4) 0.46448(13) 0.0180(13) Uani 1 1 d . . . . .
C405 C 0.0429(4) 0.4472(4) 0.48782(13) 0.0181(13) Uani 1 1 d . . . . .
C406 C 0.1123(4) 0.3762(4) 0.48791(12) 0.0187(12) Uani 1 1 d . . . . .
C407 C 0.1850(4) 0.3748(4) 0.46349(13) 0.0212(13) Uani 1 1 d . . . . .
F41 F 0.1308(2) 0.5781(2) 0.41822(7) 0.0254(8) Uani 1 1 d . . . . .
F42 F -0.0131(2) 0.5829(2) 0.46318(7) 0.0220(7) Uani 1 1 d . . . . .
F43 F 0.1064(2) 0.3124(3) 0.51021(7) 0.0321(8) Uani 1 1 d . . . . .
F44 F 0.2481(2) 0.3018(2) 0.46484(7) 0.0286(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O11 2.105(4) . yes
Zn1 O12 2.061(4) . yes
Zn1 O13 2.087(3) . yes
Zn1 O14 2.100(3) . yes
Zn1 O15 2.082(3) . yes
Zn1 O16 2.123(3) . yes
O11 H11 0.849(13) . ?
O11 C11 1.395(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.511(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 O12 1.401(7) . ?
O12 H12 0.840(13) . ?
O13 H13 0.854(12) . ?
O13 C13 1.457(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.490(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O14 1.427(5) . ?
O14 H14 0.853(13) . ?
O15 H15 0.844(12) . ?
O15 C15 1.446(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.497(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 O16 1.430(5) . ?
O16 H16 0.856(13) . ?
Zn2 O21 2.096(3) . yes
Zn2 O22 2.074(3) . yes
Zn2 O23 2.124(4) . yes
Zn2 O24 2.078(4) . yes
Zn2 O25 2.070(3) . yes
Zn2 O26 2.079(3) . yes
O21 H21 0.856(13) . ?
O21 C21 1.437(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.506(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 O22 1.437(6) . ?
O22 H22 0.843(13) . ?
O23 H23 0.857(13) . ?
O23 C23 1.470(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.505(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O24 1.466(8) . ?
O24 H24 0.854(13) . ?
O25 H25 0.841(13) . ?
O25 C25 1.443(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.516(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 O26 1.434(5) . ?
O26 H26 0.846(13) . ?
Zn3 O31 2.081(4) . yes
Zn3 O31 2.081(4) 2_656 ?
Zn3 O32 2.082(3) . yes
Zn3 O32 2.082(3) 2_656 ?
Zn3 O33 2.093(4) . yes
Zn3 O33 2.093(4) 2_656 ?
O31 H31 0.856(13) . ?
O31 C31 1.442(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.515(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 O32 1.435(6) . ?
O32 H32 0.832(13) . ?
O33 H33 0.855(13) . ?
O33 C33 1.402(8) . ?
C33 C33 1.503(10) 2_656 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Zn4 O41 2.100(4) . yes
Zn4 O41 2.100(4) 2_556 ?
Zn4 O42 2.079(3) . yes
Zn4 O42 2.080(3) 2_556 ?
Zn4 O43 2.092(4) 2_556 ?
Zn4 O43 2.092(5) . yes
O41 H41 0.858(13) . ?
O41 C41 1.449(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.519(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 O42 1.423(6) . ?
O42 H42 0.851(13) . ?
O43 H43 0.847(13) . ?
O43 C43 1.456(8) . ?
C43 C43 1.473(10) 2_556 ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O101 C101 1.247(7) . ?
O102 C101 1.230(7) . ?
O103 C108 1.230(7) . ?
O104 C108 1.256(7) . ?
C101 C102 1.529(7) . ?
C102 C103 1.394(8) . ?
C102 C107 1.360(7) . ?
C103 C104 1.394(7) . ?
C103 F11 1.334(6) . ?
C104 C105 1.399(8) . ?
C104 F12 1.312(7) . ?
C105 C106 1.394(8) . ?
C105 C112 1.514(8) . ?
C106 C107 1.388(7) . ?
C106 F13 1.307(6) . ?
C107 F14 1.363(6) . ?
C108 C109 1.521(7) . ?
C109 C110 1.375(8) . ?
C109 C114 1.396(8) . ?
C110 C111 1.376(7) . ?
C110 F15 1.360(6) . ?
C111 C112 1.397(8) . ?
C111 F16 1.311(6) . ?
C112 C113 1.395(7) . ?
C113 C114 1.387(7) . ?
C113 F17 1.306(6) . ?
C114 F18 1.339(6) . ?
O201 C201 1.273(8) . ?
O202 C201 1.228(7) . ?
O203 C208 1.230(7) . ?
O204 C208 1.272(7) . ?
C201 C202 1.527(7) . ?
C202 C203 1.365(8) . ?
C202 C207 1.401(7) . ?
C203 C204 1.383(7) . ?
C203 F21 1.360(7) . ?
C204 C205 1.362(8) . ?
C204 F22 1.387(7) . ?
C205 C206 1.384(8) . ?
C205 C212 1.447(8) . ?
C206 C207 1.370(7) . ?
C206 F23 1.377(6) . ?
C207 F24 1.315(7) . ?
C208 C209 1.512(7) . ?
C209 C210 1.407(7) . ?
C209 C214 1.367(8) . ?
C210 C211 1.378(7) . ?
C210 F25 1.311(7) . ?
C211 C212 1.382(8) . ?
C211 F26 1.372(6) . ?
C212 C213 1.360(8) . ?
C213 C214 1.372(7) . ?
C213 F27 1.379(6) . ?
C214 F28 1.365(6) . ?
O301 C301 1.279(7) . ?
O302 C301 1.238(7) . ?
C301 C302 1.518(7) . ?
C302 C303 1.370(8) . ?
C302 C307 1.398(7) . ?
C303 C304 1.371(7) . ?
C303 F31 1.353(6) . ?
C304 C305 1.369(8) . ?
C304 F32 1.380(6) . ?
C305 C305 1.463(11) 2_656 ?
C305 C306 1.381(8) . ?
C306 C307 1.374(7) . ?
C306 F33 1.372(6) . ?
C307 F34 1.332(7) . ?
O401 C401 1.249(7) . ?
O402 C401 1.236(7) . ?
C401 C402 1.519(7) . ?
C402 C403 1.408(8) . ?
C402 C407 1.362(7) . ?
C403 C404 1.376(7) . ?
C403 F41 1.334(6) . ?
C404 C405 1.409(7) . ?
C404 F42 1.309(7) . ?
C405 C405 1.513(10) 2_556 ?
C405 C406 1.395(7) . ?
C406 C407 1.388(7) . ?
C406 F43 1.303(6) . ?
C407 F44 1.370(6) . ?

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 O16 163.99(13) . . yes
O12 Zn1 O11 76.36(17) . . yes
O12 Zn1 O13 89.90(14) . . yes
O12 Zn1 O14 162.93(14) . . yes
O12 Zn1 O15 106.37(14) . . yes
O12 Zn1 O16 94.18(14) . . yes
O13 Zn1 O11 106.03(13) . . yes
O13 Zn1 O14 79.80(12) . . yes
O13 Zn1 O16 86.57(12) . . yes
O14 Zn1 O11 93.31(15) . . yes
O14 Zn1 O16 98.71(15) . . yes
O15 Zn1 O11 90.75(14) . . yes
O15 Zn1 O13 159.13(16) . . yes
O15 Zn1 O14 87.06(12) . . yes
O15 Zn1 O16 79.42(12) . . yes
Zn1 O11 H11 125(4) . . ?
C11 O11 Zn1 113.1(3) . . ?
C11 O11 H11 112(4) . . ?
O11 C11 H11A 110.3 . . ?
O11 C11 H11B 110.3 . . ?
O11 C11 C12 107.2(5) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.3 . . ?
C12 C11 H11B 110.3 . . ?
C11 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
O12 C12 C11 105.3(5) . . ?
O12 C12 H12A 110.7 . . ?
O12 C12 H12B 110.7 . . ?
Zn1 O12 H12 126(4) . . ?
C12 O12 Zn1 114.9(3) . . ?
C12 O12 H12 115(4) . . ?
Zn1 O13 H13 127(3) . . ?
C13 O13 Zn1 107.3(3) . . ?
C13 O13 H13 100(3) . . ?
O13 C13 H13A 110.0 . . ?
O13 C13 H13B 110.0 . . ?
O13 C13 C14 108.4(4) . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 H13A 110.0 . . ?
C14 C13 H13B 110.0 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O14 C14 C13 107.9(4) . . ?
O14 C14 H14A 110.1 . . ?
O14 C14 H14B 110.1 . . ?
Zn1 O14 H14 110(3) . . ?
C14 O14 Zn1 112.3(3) . . ?
C14 O14 H14 106(3) . . ?
Zn1 O15 H15 125(2) . . ?
C15 O15 Zn1 107.7(3) . . ?
C15 O15 H15 104(3) . . ?
O15 C15 H15A 109.9 . . ?
O15 C15 H15B 109.9 . . ?
O15 C15 C16 109.1(4) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
O16 C16 C15 106.9(3) . . ?
O16 C16 H16A 110.3 . . ?
O16 C16 H16B 110.3 . . ?
Zn1 O16 H16 113(3) . . ?
C16 O16 Zn1 112.2(3) . . ?
C16 O16 H16 108(3) . . ?
O21 Zn2 O23 166.88(15) . . ?
O22 Zn2 O21 79.78(13) . . yes
O22 Zn2 O23 95.16(14) . . yes
O22 Zn2 O24 101.60(14) . . yes
O22 Zn2 O26 85.04(13) . . yes
O24 Zn2 O21 91.96(15) . . yes
O24 Zn2 O23 77.11(18) . . yes
O24 Zn2 O26 167.98(15) . . yes
O25 Zn2 O21 85.34(13) . . yes
O25 Zn2 O22 156.89(17) . . yes
O25 Zn2 O23 102.89(14) . . yes
O25 Zn2 O24 96.45(14) . . yes
O25 Zn2 O26 79.95(13) . . yes
O26 Zn2 O21 99.13(17) . . yes
O26 Zn2 O23 92.43(15) . . yes
Zn2 O21 H21 109(3) . . ?
C21 O21 Zn2 113.0(3) . . ?
C21 O21 H21 116(3) . . ?
O21 C21 H21A 110.4 . . ?
O21 C21 H21B 110.4 . . ?
O21 C21 C22 106.5(4) . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O22 C22 C21 110.4(5) . . ?
O22 C22 H22A 109.6 . . ?
O22 C22 H22B 109.6 . . ?
Zn2 O22 H22 110(3) . . ?
C22 O22 Zn2 109.8(3) . . ?
C22 O22 H22 113(3) . . ?
Zn2 O23 H23 113(4) . . ?
C23 O23 Zn2 113.0(3) . . ?
C23 O23 H23 109(4) . . ?
O23 C23 H23A 110.6 . . ?
O23 C23 H23B 110.6 . . ?
O23 C23 C24 105.9(4) . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.7 . . ?
O24 C24 C23 105.6(4) . . ?
O24 C24 H24A 110.6 . . ?
O24 C24 H24B 110.6 . . ?
Zn2 O24 H24 112(4) . . ?
C24 O24 Zn2 114.0(3) . . ?
C24 O24 H24 107(4) . . ?
Zn2 O25 H25 117(3) . . ?
C25 O25 Zn2 109.6(3) . . ?
C25 O25 H25 108(3) . . ?
O25 C25 H25A 109.8 . . ?
O25 C25 H25B 109.8 . . ?
O25 C25 C26 109.2(4) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
O26 C26 C25 107.1(4) . . ?
O26 C26 H26A 110.3 . . ?
O26 C26 H26B 110.3 . . ?
Zn2 O26 H26 113(3) . . ?
C26 O26 Zn2 113.6(3) . . ?
C26 O26 H26 121(3) . . ?
O31 Zn3 O31 98.1(2) 2_656 . yes
O31 Zn3 O32 79.51(14) . . yes
O31 Zn3 O32 79.51(14) 2_656 2_656 ?
O31 Zn3 O32 84.78(14) . 2_656 yes
O31 Zn3 O32 84.78(14) 2_656 . ?
O31 Zn3 O33 92.32(15) . . yes
O31 Zn3 O33 92.32(15) 2_656 2_656 ?
O31 Zn3 O33 169.16(15) . 2_656 yes
O31 Zn3 O33 169.16(15) 2_656 . ?
O32 Zn3 O32 156.0(2) . 2_656 yes
O32 Zn3 O33 98.51(14) . 2_656 yes
O32 Zn3 O33 98.51(14) 2_656 . ?
O32 Zn3 O33 100.19(14) . . yes
O32 Zn3 O33 100.19(14) 2_656 2_656 ?
O33 Zn3 O33 77.5(2) . 2_656 yes
Zn3 O31 H31 109(3) . . ?
C31 O31 Zn3 113.6(3) . . ?
C31 O31 H31 106(3) . . ?
O31 C31 H31A 110.4 . . ?
O31 C31 H31B 110.4 . . ?
O31 C31 C32 106.6(4) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
O32 C32 C31 109.2(4) . . ?
O32 C32 H32A 109.8 . . ?
O32 C32 H32B 109.8 . . ?
Zn3 O32 H32 133(3) . . ?
C32 O32 Zn3 109.9(3) . . ?
C32 O32 H32 104(3) . . ?
Zn3 O33 H33 117(4) . . ?
C33 O33 Zn3 111.9(3) . . ?
C33 O33 H33 110(4) . . ?
O33 C33 C33 106.6(3) . 2_656 ?
O33 C33 H33A 110.4 . . ?
O33 C33 H33B 110.4 . . ?
C33 C33 H33A 110.4 2_656 . ?
C33 C33 H33B 110.4 2_656 . ?
H33A C33 H33B 108.6 . . ?
O41 Zn4 O41 99.7(2) . 2_556 yes
O42 Zn4 O41 80.15(14) 2_556 2_556 ?
O42 Zn4 O41 80.16(14) . . yes
O42 Zn4 O41 86.60(13) . 2_556 yes
O42 Zn4 O41 86.60(14) 2_556 . ?
O42 Zn4 O42 159.4(2) . 2_556 yes
O42 Zn4 O43 92.70(15) . . yes
O42 Zn4 O43 92.70(15) 2_556 2_556 ?
O42 Zn4 O43 103.49(15) . 2_556 yes
O42 Zn4 O43 103.49(15) 2_556 . ?
O43 Zn4 O41 92.52(15) . 2_556 yes
O43 Zn4 O41 92.52(15) 2_556 . ?
O43 Zn4 O41 165.38(14) . . yes
O43 Zn4 O41 165.38(14) 2_556 2_556 ?
O43 Zn4 O43 76.6(2) 2_556 . yes
Zn4 O41 H41 107(3) . . ?
C41 O41 Zn4 112.2(3) . . ?
C41 O41 H41 117(3) . . ?
O41 C41 H41A 110.4 . . ?
O41 C41 H41B 110.4 . . ?
O41 C41 C42 106.8(4) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C41 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
O42 C42 C41 109.6(5) . . ?
O42 C42 H42A 109.8 . . ?
O42 C42 H42B 109.8 . . ?
Zn4 O42 H42 99(3) . . ?
C42 O42 Zn4 108.4(3) . . ?
C42 O42 H42 104(3) . . ?
Zn4 O43 H43 119(3) . . ?
C43 O43 Zn4 115.0(3) . . ?
C43 O43 H43 111(3) . . ?
O43 C43 C43 107.8(3) . 2_556 ?
O43 C43 H43A 110.2 . . ?
O43 C43 H43B 110.2 . . ?
C43 C43 H43A 110.2 2_556 . ?
C43 C43 H43B 110.2 2_556 . ?
H43A C43 H43B 108.5 . . ?
O101 C101 C102 117.1(5) . . ?
O102 C101 O101 126.6(5) . . ?
O102 C101 C102 116.2(5) . . ?
C103 C102 C101 121.2(5) . . ?
C107 C102 C101 122.0(5) . . ?
C107 C102 C103 116.8(5) . . ?
C104 C103 C102 121.8(5) . . ?
F11 C103 C102 120.2(5) . . ?
F11 C103 C104 117.8(5) . . ?
C103 C104 C105 119.8(5) . . ?
F12 C104 C103 119.5(5) . . ?
F12 C104 C105 120.5(5) . . ?
C104 C105 C112 121.0(5) . . ?
C106 C105 C104 118.5(5) . . ?
C106 C105 C112 120.4(5) . . ?
C107 C106 C105 119.4(5) . . ?
F13 C106 C105 119.0(5) . . ?
F13 C106 C107 121.6(5) . . ?
C102 C107 C106 123.5(5) . . ?
C102 C107 F14 121.0(5) . . ?
F14 C107 C106 115.5(5) . . ?
O103 C108 O104 127.0(5) . . ?
O103 C108 C109 116.0(5) . . ?
O104 C108 C109 117.0(5) . . ?
C110 C109 C108 121.9(5) . . ?
C110 C109 C114 116.3(5) . . ?
C114 C109 C108 121.7(5) . . ?
C109 C110 C111 123.1(5) . . ?
F15 C110 C109 120.9(5) . . ?
F15 C110 C111 116.0(5) . . ?
C110 C111 C112 119.9(5) . . ?
F16 C111 C110 121.0(5) . . ?
F16 C111 C112 119.1(5) . . ?
C111 C112 C105 120.2(5) . . ?
C113 C112 C105 121.1(5) . . ?
C113 C112 C111 118.6(5) . . ?
C114 C113 C112 119.5(5) . . ?
F17 C113 C112 120.2(5) . . ?
F17 C113 C114 120.2(5) . . ?
C113 C114 C109 122.4(5) . . ?
F18 C114 C109 119.9(5) . . ?
F18 C114 C113 117.5(5) . . ?
O201 C201 C202 115.8(5) . . ?
O202 C201 O201 127.0(5) . . ?
O202 C201 C202 117.2(6) . . ?
C203 C202 C201 122.7(5) . . ?
C203 C202 C207 117.2(5) . . ?
C207 C202 C201 119.7(5) . . ?
C202 C203 C204 120.9(6) . . ?
F21 C203 C202 120.7(5) . . ?
F21 C203 C204 118.4(5) . . ?
C203 C204 F22 116.7(5) . . ?
C205 C204 C203 123.8(6) . . ?
C205 C204 F22 119.4(5) . . ?
C204 C205 C206 114.2(5) . . ?
C204 C205 C212 123.6(5) . . ?
C206 C205 C212 122.1(5) . . ?
C207 C206 C205 124.2(5) . . ?
C207 C206 F23 116.3(5) . . ?
F23 C206 C205 119.5(5) . . ?
C206 C207 C202 119.6(5) . . ?
F24 C207 C202 119.8(5) . . ?
F24 C207 C206 120.5(5) . . ?
O203 C208 O204 126.5(5) . . ?
O203 C208 C209 118.0(5) . . ?
O204 C208 C209 115.4(5) . . ?
C210 C209 C208 119.2(5) . . ?
C214 C209 C208 123.7(5) . . ?
C214 C209 C210 117.0(5) . . ?
C211 C210 C209 119.1(6) . . ?
F25 C210 C209 120.0(5) . . ?
F25 C210 C211 120.8(5) . . ?
C210 C211 C212 124.1(5) . . ?
F26 C211 C210 115.9(5) . . ?
F26 C211 C212 120.0(5) . . ?
C211 C212 C205 120.9(5) . . ?
C213 C212 C205 124.2(5) . . ?
C213 C212 C211 114.8(5) . . ?
C212 C213 C214 123.4(5) . . ?
C212 C213 F27 118.8(5) . . ?
C214 C213 F27 117.7(5) . . ?
C209 C214 C213 121.6(6) . . ?
F28 C214 C209 120.1(5) . . ?
F28 C214 C213 118.3(5) . . ?
O301 C301 C302 115.6(5) . . ?
O302 C301 O301 126.8(5) . . ?
O302 C301 C302 117.6(5) . . ?
C303 C302 C301 123.5(5) . . ?
C303 C302 C307 116.7(5) . . ?
C307 C302 C301 119.8(5) . . ?
C302 C303 C304 121.2(6) . . ?
F31 C303 C302 120.0(5) . . ?
F31 C303 C304 118.8(5) . . ?
C303 C304 F32 117.7(5) . . ?
C305 C304 C303 123.7(5) . . ?
C305 C304 F32 118.6(5) . . ?
C304 C305 C305 124.5(4) . 2_656 ?
C304 C305 C306 114.7(5) . . ?
C306 C305 C305 120.8(4) . 2_656 ?
C307 C306 C305 123.2(5) . . ?
F33 C306 C305 120.5(5) . . ?
F33 C306 C307 116.3(5) . . ?
C306 C307 C302 120.5(5) . . ?
F34 C307 C302 119.5(5) . . ?
F34 C307 C306 119.9(5) . . ?
O401 C401 C402 117.2(5) . . ?
O402 C401 O401 127.3(5) . . ?
O402 C401 C402 115.5(5) . . ?
C403 C402 C401 120.9(5) . . ?
C407 C402 C401 123.0(5) . . ?
C407 C402 C403 116.1(5) . . ?
C404 C403 C402 122.1(5) . . ?
F41 C403 C402 120.2(5) . . ?
F41 C403 C404 117.5(5) . . ?
C403 C404 C405 119.9(6) . . ?
F42 C404 C403 120.2(5) . . ?
F42 C404 C405 119.6(5) . . ?
C404 C405 C405 121.5(4) . 2_556 ?
C406 C405 C404 118.8(5) . . ?
C406 C405 C405 119.8(4) . 2_556 ?
C407 C406 C405 118.6(5) . . ?
F43 C406 C405 119.8(5) . . ?
F43 C406 C407 121.6(5) . . ?
C402 C407 C406 124.4(5) . . ?
C402 C407 F44 120.9(5) . . ?
F44 C407 C406 114.7(5) . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.052

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sn726
_database_code_depnum_ccdc_archive 'CCDC 1879953'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H12 F8 N2 O4 Zn'
_chemical_formula_weight         609.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'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, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.7538(4)
_cell_length_b                   10.5400(2)
_cell_length_c                   23.0099(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.091(2)
_cell_angle_gamma                90
_cell_volume                     4790.79(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    6617
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      28.71

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_F_000             2432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.123
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            12581
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.442
_diffrn_reflns_theta_max         28.883
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5279
_reflns_number_gt                4696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+6.5585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5279
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0264
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.25473(2) 0.60577(2) 0.50395(2) 0.01190(6) Uani 1 1 d . . . . .
O11 O 0.32381(6) 0.63277(12) 0.43999(5) 0.0231(3) Uani 1 1 d . . . . .
O12 O 0.31997(6) 0.84566(12) 0.43935(5) 0.0217(3) Uani 1 1 d . . . . .
C11 C 0.33988(8) 0.74027(16) 0.42208(7) 0.0161(3) Uani 1 1 d . . . . .
C12 C 0.38895(8) 0.73996(16) 0.37158(7) 0.0156(3) Uani 1 1 d . . . . .
C13 C 0.45145(8) 0.68090(16) 0.37520(7) 0.0165(3) Uani 1 1 d . . . . .
C14 C 0.49427(8) 0.67529(16) 0.32810(7) 0.0169(3) Uani 1 1 d . . . . .
C15 C 0.47652(8) 0.72712(16) 0.27495(7) 0.0155(3) Uani 1 1 d . . . . .
C16 C 0.41352(8) 0.78569(16) 0.27127(7) 0.0159(3) Uani 1 1 d . . . . .
C17 C 0.37136(8) 0.79335(16) 0.31871(7) 0.0162(3) Uani 1 1 d . . . . .
F11 F 0.47171(5) 0.62896(10) 0.42558(4) 0.0231(2) Uani 1 1 d . . . . .
F12 F 0.55461(5) 0.61768(10) 0.33432(4) 0.0237(2) Uani 1 1 d . . . . .
F13 F 0.39453(5) 0.84095(10) 0.22126(4) 0.0222(2) Uani 1 1 d . . . . .
F14 F 0.31164(5) 0.85316(11) 0.31286(4) 0.0241(2) Uani 1 1 d . . . . .
O21 O 0.18589(6) 0.59578(12) 0.43834(5) 0.0237(3) Uani 1 1 d . . . . .
O22 O 0.17830(6) 0.80737(13) 0.44096(5) 0.0251(3) Uani 1 1 d . . . . .
C21 C 0.16431(8) 0.70106(18) 0.42065(7) 0.0184(3) Uani 1 1 d . . . . .
C22 C 0.11655(8) 0.70050(17) 0.36925(7) 0.0177(3) Uani 1 1 d . . . . .
C23 C 0.07098(9) 0.60212(16) 0.35982(7) 0.0186(3) Uani 1 1 d . . . . .
C24 C 0.02588(9) 0.60503(16) 0.31394(7) 0.0193(3) Uani 1 1 d . . . . .
C25 C 0.02423(8) 0.70423(17) 0.27470(7) 0.0187(3) Uani 1 1 d . . . . .
C26 C 0.06993(9) 0.80188(17) 0.28379(7) 0.0199(4) Uani 1 1 d . . . . .
C27 C 0.11488(8) 0.80067(17) 0.32982(7) 0.0189(3) Uani 1 1 d . . . . .
F21 F 0.06821(5) 0.50192(10) 0.39578(4) 0.0253(2) Uani 1 1 d . . . . .
F22 F -0.01818(5) 0.50875(10) 0.30830(4) 0.0250(2) Uani 1 1 d . . . . .
F23 F 0.07190(6) 0.90029(10) 0.24640(4) 0.0257(2) Uani 1 1 d . . . . .
F24 F 0.15844(5) 0.89754(10) 0.33384(5) 0.0259(2) Uani 1 1 d . . . . .
N1 N 0.27673(8) 0.42723(14) 0.52947(6) 0.0210(3) Uani 1 1 d . . . . .
C12A C 0.31855(15) 0.2290(2) 0.58500(10) 0.0466(6) Uani 1 1 d . . . . .
H12A H 0.363949 0.205386 0.571728 0.070 Uiso 1 1 calc R U . . .
H12B H 0.287232 0.158579 0.577937 0.070 Uiso 1 1 calc R U . . .
H12C H 0.319908 0.248030 0.626678 0.070 Uiso 1 1 calc R U . . .
C11A C 0.29573(10) 0.34013(18) 0.55343(8) 0.0247(4) Uani 1 1 d . . . . .
N2 N 0.24756(15) 0.6658(2) 0.21890(11) 0.0691(8) Uani 1 1 d . . . . .
C21A C 0.25478(12) 0.5916(2) 0.25417(11) 0.0391(5) Uani 1 1 d . . . . .
C22A C 0.26501(12) 0.4977(2) 0.29916(10) 0.0391(5) Uani 1 1 d . . . . .
H22A H 0.252474 0.413795 0.284333 0.059 Uiso 1 1 calc R U . . .
H22B H 0.236757 0.518568 0.332806 0.059 Uiso 1 1 calc R U . . .
H22C H 0.312740 0.497263 0.310845 0.059 Uiso 1 1 calc R U . . .
C1 C 0.53336(15) 0.6902(2) 0.55286(10) 0.0495(6) Uani 1 1 d . . . . .
H1 H 0.503494 0.626884 0.538418 0.059 Uiso 1 1 calc R U . . .
C2 C 0.53700(13) 0.8070(2) 0.52585(10) 0.0432(6) Uani 1 1 d . . . . .
H2 H 0.509523 0.824504 0.492896 0.052 Uiso 1 1 calc R U . . .
C3 C 0.58083(12) 0.8984(2) 0.54701(10) 0.0380(5) Uani 1 1 d . . . . .
H3 H 0.583540 0.978732 0.528418 0.046 Uiso 1 1 calc R U . . .
C4 C 0.62056(11) 0.8735(2) 0.59491(9) 0.0324(5) Uani 1 1 d . . . . .
H4 H 0.650557 0.936472 0.609389 0.039 Uiso 1 1 calc R U . . .
C5 C 0.61665(13) 0.7571(2) 0.62170(10) 0.0406(5) Uani 1 1 d . . . . .
H5 H 0.644002 0.739565 0.654737 0.049 Uiso 1 1 calc R U . . .
C6 C 0.57305(16) 0.6657(2) 0.60065(11) 0.0537(7) Uani 1 1 d . . . . .
H6 H 0.570445 0.585406 0.619287 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Zn1 3.0515(4) 7_566 ?
Zn1 O11 2.0286(12) . yes
Zn1 O12 2.0367(12) 7_566 yes
Zn1 O21 2.0330(12) . yes
Zn1 O22 2.0468(12) 7_566 yes
Zn1 N1 2.0185(15) . yes
O11 C11 1.247(2) . ?
O12 C11 1.244(2) . ?
C11 C12 1.514(2) . ?
C12 C13 1.385(2) . ?
C12 C17 1.384(2) . ?
C13 C14 1.377(2) . ?
C13 F11 1.3425(18) . ?
C14 C15 1.384(2) . ?
C14 F12 1.3452(18) . ?
C15 C15 1.477(3) 2_655 ?
C15 C16 1.392(2) . ?
C16 C17 1.376(2) . ?
C16 F13 1.3426(18) . ?
C17 F14 1.3442(19) . ?
O21 C21 1.256(2) . ?
O22 C21 1.245(2) . ?
C21 C22 1.512(2) . ?
C22 C23 1.390(2) . ?
C22 C27 1.392(3) . ?
C23 C24 1.381(2) . ?
C23 F21 1.3429(19) . ?
C24 C25 1.382(2) . ?
C24 F22 1.3430(19) . ?
C25 C25 1.485(3) 2 ?
C25 C26 1.385(2) . ?
C26 C27 1.381(2) . ?
C26 F23 1.348(2) . ?
C27 F24 1.3383(19) . ?
N1 C11A 1.134(2) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12A C11A 1.449(3) . ?
N2 C21A 1.136(3) . ?
C21A C22A 1.446(3) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C2 1.381(3) . ?
C1 C6 1.374(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(3) . ?
C6 H6 0.9500 . ?

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 Zn1 81.85(4) . 7_566 ?
O11 Zn1 O12 156.69(5) . 7_566 yes
O11 Zn1 O21 85.33(5) . . yes
O11 Zn1 O22 87.23(5) . 7_566 yes
O12 Zn1 Zn1 75.13(4) 7_566 7_566 ?
O12 Zn1 O22 87.65(5) 7_566 7_566 yes
O21 Zn1 Zn1 88.08(4) . 7_566 ?
O21 Zn1 O12 90.24(5) . 7_566 yes
O21 Zn1 O22 156.06(5) . 7_566 yes
O22 Zn1 Zn1 68.33(4) 7_566 7_566 ?
N1 Zn1 Zn1 163.61(4) . 7_566 ?
N1 Zn1 O11 101.37(6) . . yes
N1 Zn1 O12 101.76(6) . 7_566 yes
N1 Zn1 O21 108.13(6) . . yes
N1 Zn1 O22 95.63(6) . 7_566 yes
C11 O11 Zn1 122.63(11) . . ?
C11 O12 Zn1 131.22(11) . 7_566 ?
O11 C11 C12 114.54(15) . . ?
O12 C11 O11 128.69(15) . . ?
O12 C11 C12 116.75(15) . . ?
C13 C12 C11 121.77(14) . . ?
C17 C12 C11 120.89(15) . . ?
C17 C12 C13 117.26(15) . . ?
C14 C13 C12 121.37(15) . . ?
F11 C13 C12 119.97(14) . . ?
F11 C13 C14 118.65(15) . . ?
C13 C14 C15 121.56(15) . . ?
F12 C14 C13 118.74(14) . . ?
F12 C14 C15 119.70(14) . . ?
C14 C15 C15 121.90(17) . 2_655 ?
C14 C15 C16 117.02(15) . . ?
C16 C15 C15 121.00(16) . 2_655 ?
C17 C16 C15 121.31(15) . . ?
F13 C16 C15 119.56(14) . . ?
F13 C16 C17 119.06(15) . . ?
C16 C17 C12 121.46(15) . . ?
F14 C17 C12 119.85(14) . . ?
F14 C17 C16 118.68(14) . . ?
C21 O21 Zn1 114.90(11) . . ?
C21 O22 Zn1 141.06(12) . 7_566 ?
O21 C21 C22 117.45(15) . . ?
O22 C21 O21 126.76(15) . . ?
O22 C21 C22 115.79(16) . . ?
C23 C22 C21 121.89(15) . . ?
C23 C22 C27 116.70(14) . . ?
C27 C22 C21 121.39(16) . . ?
C24 C23 C22 121.32(16) . . ?
F21 C23 C22 121.17(14) . . ?
F21 C23 C24 117.49(15) . . ?
C23 C24 C25 122.07(16) . . ?
F22 C24 C23 118.33(15) . . ?
F22 C24 C25 119.60(14) . . ?
C24 C25 C25 120.98(12) . 2 ?
C24 C25 C26 116.68(14) . . ?
C26 C25 C25 122.34(13) . 2 ?
C27 C26 C25 121.82(16) . . ?
F23 C26 C25 119.67(14) . . ?
F23 C26 C27 118.51(16) . . ?
C26 C27 C22 121.41(16) . . ?
F24 C27 C22 121.26(14) . . ?
F24 C27 C26 117.29(15) . . ?
C11A N1 Zn1 165.18(15) . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
N1 C11A C12A 178.6(2) . . ?
N2 C21A C22A 179.1(3) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C2 C1 H1 120.1 . . ?
C6 C1 H1 120.1 . . ?
C6 C1 C2 119.8(2) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.3(2) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.056

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sn550
_database_code_depnum_ccdc_archive 'CCDC 1879954'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H28 F16 O14 Zn2'
_chemical_formula_weight         1167.36

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   10.2288(5)
_cell_length_b                   15.2173(7)
_cell_length_c                   15.2087(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2367.31(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2644
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      28.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.139
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            3739
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.596
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.948
_reflns_number_total             2123
_reflns_number_gt                2083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.657
_reflns_Friedel_fraction_max     0.867
_reflns_Friedel_fraction_full    0.884

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+2.3278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.325(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         2123
_refine_ls_number_parameters     205
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.64291(6) 0.500000 0.500000 0.01871(19) Uani 1 2 d S T P . .
O1M O 0.8338(4) 0.500000 0.500000 0.0466(13) Uani 1 2 d DS T P . .
H1M H 0.882(3) 0.477(9) 0.539(5) 0.056 Uiso 0.5 1 d D U P . .
H2M H 0.882(3) 0.532(7) 0.532(7) 0.056 Uiso 0.5 1 d D U P . .
O1 O 0.6048(4) 0.4798(3) 0.3699(2) 0.0274(10) Uani 1 1 d . U . . .
O2 O 0.6067(5) 0.3696(3) 0.5196(2) 0.0271(10) Uani 1 1 d . . . . .
C11 C 0.500000 0.500000 0.3343(5) 0.0242(16) Uani 1 2 d S TU P . .
F11 F 0.2977(4) 0.4243(3) 0.2282(2) 0.0378(9) Uani 1 1 d . . . . .
C12 C 0.500000 0.500000 0.2346(4) 0.0258(16) Uani 1 2 d S TU P . .
F12 F 0.2987(4) 0.4248(3) 0.0533(2) 0.0397(10) Uani 1 1 d . . . . .
C13 C 0.3985(7) 0.4636(4) 0.1865(4) 0.0288(13) Uani 1 1 d . U . . .
C14 C 0.3993(7) 0.4634(4) 0.0967(4) 0.0294(13) Uani 1 1 d . U . . .
C15 C 0.500000 0.500000 0.0485(5) 0.0292(18) Uani 1 2 d S T P . .
C21 C 0.500000 0.3328(5) 0.500000 0.0246(16) Uani 1 2 d S T P . .
F21 F 0.4004(4) 0.2287(2) 0.3599(2) 0.0376(9) Uani 1 1 d . . . . .
C22 C 0.500000 0.2349(5) 0.500000 0.0250(17) Uani 1 2 d S T P . .
F22 F 0.3946(4) 0.0542(2) 0.3619(2) 0.0357(8) Uani 1 1 d . . . . .
C23 C 0.4490(6) 0.1869(4) 0.4302(4) 0.0274(13) Uani 1 1 d . U . . .
C24 C 0.4482(6) 0.0963(4) 0.4302(4) 0.0271(13) Uani 1 1 d . U . . .
C25 C 0.500000 0.0488(5) 0.500000 0.0236(16) Uani 1 2 d S TU P . .
O1A O 1.0059(16) 0.3976(9) 0.5903(8) 0.063(3) Uani 0.5 1 d . U P A 1
C1A C 1.1590(9) 0.2899(7) 0.6372(6) 0.060(2) Uani 0.5 1 d . U P A 1
H1A1 H 1.171420 0.242241 0.594635 0.090 Uiso 0.5 1 calc R U P A 1
H1A2 H 1.168633 0.266725 0.696951 0.090 Uiso 0.5 1 calc R U P A 1
H1A3 H 1.224564 0.335713 0.627005 0.090 Uiso 0.5 1 calc R U P A 1
C2A C 1.023(2) 0.3287(14) 0.6262(13) 0.059(4) Uani 0.5 1 d . U P A 1
C3A C 0.911(2) 0.2673(16) 0.6553(17) 0.067(5) Uani 0.5 1 d . U P A 1
H3A1 H 0.826788 0.292474 0.637430 0.100 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.912758 0.260664 0.719382 0.100 Uiso 0.5 1 calc R U P A 1
H3A3 H 0.922029 0.209621 0.627594 0.100 Uiso 0.5 1 calc R U P A 1
O1B O 0.9865(19) 0.2263(9) 0.5483(9) 0.079(3) Uani 0.5 1 d . U P B 2
C1B C 1.1590(9) 0.2899(7) 0.6372(6) 0.060(2) Uani 0.5 1 d . U P B 2
H1B1 H 1.215736 0.292449 0.585328 0.090 Uiso 0.5 1 calc R U P B 2
H1B2 H 1.186410 0.241146 0.675040 0.090 Uiso 0.5 1 calc R U P B 2
H1B3 H 1.165461 0.345234 0.669823 0.090 Uiso 0.5 1 calc R U P B 2
C2B C 1.021(2) 0.2759(14) 0.6087(13) 0.059(3) Uani 0.5 1 d . U P B 2
C3B C 0.922(2) 0.324(2) 0.6581(18) 0.080(5) Uani 0.5 1 d . U P B 2
H3B1 H 0.834985 0.306268 0.638306 0.119 Uiso 0.5 1 calc R U P B 2
H3B2 H 0.933805 0.387171 0.648415 0.119 Uiso 0.5 1 calc R U P B 2
H3B3 H 0.931726 0.310924 0.720872 0.119 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Zn1 2.9235(12) 2_665 ?
Zn1 O1M 1.952(4) . yes
Zn1 O1 2.040(4) . yes
Zn1 O1 2.040(4) 4_566 ?
Zn1 O2 2.041(4) . yes
Zn1 O2 2.041(4) 4_566 ?
O1M H1M 0.850(14) . ?
O1M H1M 0.850(14) 4_566 ?
O1M H2M 0.848(14) . ?
O1M H2M 0.848(14) 4_566 ?
O1 C11 1.240(5) . ?
O2 C21 1.262(6) . ?
C11 C12 1.516(9) . ?
F11 C13 1.350(7) . ?
C12 C13 1.386(8) . ?
C12 C13 1.386(8) 2_665 ?
F12 C14 1.356(8) . ?
C13 C14 1.365(8) . ?
C14 C15 1.382(8) . ?
C15 C15 1.474(14) 3_655 ?
C21 C22 1.490(11) . ?
F21 C23 1.340(7) . ?
C22 C23 1.390(8) . ?
C22 C23 1.390(8) 3_656 ?
F22 C24 1.338(7) . ?
C23 C24 1.379(9) . ?
C24 C25 1.388(7) . ?
C25 C25 1.486(15) 2_655 ?
O1A C2A 1.19(2) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C1A C2A 1.52(2) . ?
C2A C3A 1.54(3) . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
O1B O1B 1.50(3) 3_756 ?
O1B C2B 1.24(2) . ?
C1B H1B1 0.9800 . ?
C1B H1B2 0.9800 . ?
C1B H1B3 0.9800 . ?
C1B C2B 1.50(2) . ?
C2B C3B 1.45(3) . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?

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
O1M Zn1 Zn1 180.0 . 2_665 ?
O1M Zn1 O1 101.03(13) . . yes
O1M Zn1 O1 101.03(13) . 4_566 ?
O1M Zn1 O2 100.46(13) . . yes
O1M Zn1 O2 100.46(14) . 4_566 ?
O1 Zn1 Zn1 78.97(13) . 2_665 ?
O1 Zn1 Zn1 78.97(13) 4_566 2_665 ?
O1 Zn1 O1 157.9(3) . 4_566 yes
O1 Zn1 O2 87.7(2) . . yes
O1 Zn1 O2 87.7(2) 4_566 4_566 ?
O1 Zn1 O2 88.3(2) . 4_566 yes
O1 Zn1 O2 88.3(2) 4_566 . ?
O2 Zn1 Zn1 79.54(14) . 2_665 ?
O2 Zn1 Zn1 79.54(14) 4_566 2_665 ?
O2 Zn1 O2 159.1(3) 4_566 . yes
Zn1 O1M H1M 125.6(15) . . ?
Zn1 O1M H1M 125.6(15) . 4_566 ?
Zn1 O1M H2M 125.4(15) . . ?
Zn1 O1M H2M 125.4(16) . 4_566 ?
H1M O1M H1M 109(3) . 4_566 ?
H1M O1M H2M 60.0(13) . . ?
H1M O1M H2M 60.0(13) 4_566 4_566 ?
H1M O1M H2M 79.9(18) . 4_566 ?
H2M O1M H1M 79.9(18) . 4_566 ?
H2M O1M H2M 109(3) . 4_566 ?
C11 O1 Zn1 123.5(4) . . ?
C21 O2 Zn1 123.6(4) . . ?
O1 C11 O1 128.1(7) 2_665 . ?
O1 C11 C12 115.9(3) . . ?
O1 C11 C12 115.9(3) 2_665 . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 C11 121.9(3) 2_665 . ?
C13 C12 C13 116.2(7) . 2_665 ?
F11 C13 C12 120.1(5) . . ?
F11 C13 C14 118.3(6) . . ?
C14 C13 C12 121.6(6) . . ?
F12 C14 C13 118.9(6) . . ?
F12 C14 C15 118.8(5) . . ?
C13 C14 C15 122.3(6) . . ?
C14 C15 C14 115.9(7) . 2_665 ?
C14 C15 C15 122.1(3) . 3_655 ?
C14 C15 C15 122.1(3) 2_665 3_655 ?
O2 C21 O2 127.4(8) . 3_656 ?
O2 C21 C22 116.3(4) . . ?
O2 C21 C22 116.3(4) 3_656 . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 C21 121.7(4) 3_656 . ?
C23 C22 C23 116.6(7) . 3_656 ?
F21 C23 C22 119.9(6) . . ?
F21 C23 C24 118.3(5) . . ?
C24 C23 C22 121.8(6) . . ?
F22 C24 C23 118.7(6) . . ?
F22 C24 C25 120.1(5) . . ?
C23 C24 C25 121.2(6) . . ?
C24 C25 C24 117.3(7) 3_656 . ?
C24 C25 C25 121.3(4) . 2_655 ?
C24 C25 C25 121.3(4) 3_656 2_655 ?
H1A1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
O1A C2A C1A 121.4(18) . . ?
O1A C2A C3A 124(2) . . ?
C1A C2A C3A 114.3(16) . . ?
C2A C3A H3A1 109.5 . . ?
C2A C3A H3A2 109.5 . . ?
C2A C3A H3A3 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C2B O1B O1B 132.6(17) . 3_756 ?
H1B1 C1B H1B2 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
C2B C1B H1B3 109.5 . . ?
O1B C2B C1B 125(2) . . ?
O1B C2B C3B 120(2) . . ?
C3B C2B C1B 116(2) . . ?
C2B C3B H3B1 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
C2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?

_refine_diff_density_max         0.473
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.058

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SN575
_database_code_depnum_ccdc_archive 'CCDC 1879951'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H14 F8 N4 O5 Zn'
_chemical_formula_weight         607.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9250(12)
_cell_length_b                   5.4485(4)
_cell_length_c                   27.4123(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.413(6)
_cell_angle_gamma                90
_cell_volume                     2185.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3230
_cell_measurement_theta_min      3.95
_cell_measurement_theta_max      28.75

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.236
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72798
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            8828
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.425
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3969
_reflns_number_gt                3168
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1304P)²+11.3678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3969
_refine_ls_number_parameters     343
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2278
_refine_ls_wR_factor_gt          0.2119
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.69259(5) 0.12265(12) 0.07977(2) 0.0242(3) Uani 1 1 d . U . . .
O1 O 0.6076(3) -0.1597(9) 0.07276(18) 0.0425(12) Uani 1 1 d . . . . .
N1 N 0.8219(5) -0.0093(18) 0.0854(3) 0.0648(15) Uani 1 1 d . U . . .
N12 N 0.9867(7) 0.024(2) 0.1278(4) 0.105(2) Uani 1 1 d D U . . .
N13 N 0.9227(7) -0.382(2) 0.1135(4) 0.109(2) Uani 1 1 d D U . . .
N14 N 0.9472(7) -0.144(2) 0.0451(4) 0.100(2) Uani 1 1 d D U . . .
C11 C 0.8944(8) 0.124(3) 0.1226(5) 0.100(2) Uani 1 1 d . U . . .
H11A H 0.895431 0.298381 0.112476 0.120 Uiso 1 1 calc R U . . .
H11B H 0.876740 0.119675 0.155562 0.120 Uiso 1 1 calc R U . . .
C12 C 0.8324(8) -0.281(3) 0.1066(5) 0.104(2) Uani 1 1 d . U . . .
H12A H 0.812569 -0.283507 0.139011 0.125 Uiso 1 1 calc R U . . .
H12B H 0.790422 -0.389110 0.083597 0.125 Uiso 1 1 calc R U . . .
C13 C 0.8573(8) -0.059(3) 0.0418(4) 0.096(2) Uani 1 1 d . U . . .
H13A H 0.816146 -0.180564 0.022030 0.115 Uiso 1 1 calc R U . . .
H13B H 0.851551 0.094544 0.022040 0.115 Uiso 1 1 calc R U . . .
C14 C 0.9891(8) -0.227(2) 0.1440(5) 0.104(2) Uani 1 1 d D U . . .
H14A H 0.978791 -0.231491 0.178565 0.125 Uiso 1 1 calc R U . . .
H14B H 1.050855 -0.293914 0.144308 0.125 Uiso 1 1 calc R U . . .
C15 C 0.9490(9) -0.383(2) 0.0661(4) 0.107(2) Uani 1 1 d D U . . .
H15A H 1.011439 -0.451448 0.069868 0.129 Uiso 1 1 calc R U . . .
H15B H 0.906995 -0.491117 0.043115 0.129 Uiso 1 1 calc R U . . .
C16 C 1.0068(8) 0.025(3) 0.0775(4) 0.107(2) Uani 1 1 d D U . . .
H16A H 0.998412 0.192394 0.063462 0.128 Uiso 1 1 calc R U . . .
H16B H 1.071307 -0.023434 0.079218 0.128 Uiso 1 1 calc R U . . .
O11 O 0.6882(3) 0.3495(7) 0.13425(14) 0.0290(10) Uani 1 1 d . . . . .
O12 O 0.7087(3) 0.0027(8) 0.17760(14) 0.0327(10) Uani 1 1 d . . . . .
O13 O 0.6867(3) 1.1366(7) 0.52517(14) 0.0286(10) Uani 1 1 d . . . . .
O14 O 0.5977(3) 1.3848(8) 0.47198(15) 0.0349(11) Uani 1 1 d . . . . .
C101 C 0.6967(4) 0.2238(11) 0.1746(2) 0.0254(12) Uani 1 1 d . . . . .
C102 C 0.6882(4) 0.3671(10) 0.2206(2) 0.0244(12) Uani 1 1 d . . . . .
C103 C 0.7461(4) 0.3153(12) 0.2659(2) 0.0305(14) Uani 1 1 d . . . . .
C104 C 0.7387(5) 0.4382(11) 0.3083(2) 0.0303(14) Uani 1 1 d . . . . .
C105 C 0.6744(4) 0.6170(10) 0.3091(2) 0.0239(12) Uani 1 1 d . . . . .
C106 C 0.6175(4) 0.6719(11) 0.2639(2) 0.0252(12) Uani 1 1 d . . . . .
C107 C 0.6249(4) 0.5494(11) 0.22110(19) 0.0231(12) Uani 1 1 d . . . . .
C108 C 0.6437(4) 1.2004(11) 0.4822(2) 0.0235(12) Uani 1 1 d . . . . .
C109 C 0.6533(4) 1.0271(11) 0.44049(19) 0.0238(12) Uani 1 1 d . . . . .
C110 C 0.7347(4) 1.0156(11) 0.4231(2) 0.0269(13) Uani 1 1 d . . . . .
C111 C 0.7417(4) 0.8817(10) 0.3816(2) 0.0259(13) Uani 1 1 d . . . . .
C112 C 0.6679(4) 0.7514(11) 0.35516(19) 0.0258(12) Uani 1 1 d . . . . .
C113 C 0.5883(4) 0.7535(11) 0.37429(19) 0.0246(12) Uani 1 1 d . . . . .
C114 C 0.5822(4) 0.8882(10) 0.4160(2) 0.0222(12) Uani 1 1 d . . . . .
F11 F 0.8114(3) 0.1429(7) 0.26841(13) 0.0448(11) Uani 1 1 d . . . . .
F12 F 0.7967(3) 0.3811(7) 0.35090(12) 0.0429(10) Uani 1 1 d . . . . .
F13 F 0.5548(2) 0.8498(6) 0.26195(13) 0.0339(9) Uani 1 1 d . . . . .
F14 F 0.5662(2) 0.6096(6) 0.17926(11) 0.0280(8) Uani 1 1 d . . . . .
F15 F 0.8080(2) 1.1437(7) 0.44627(13) 0.0358(9) Uani 1 1 d . . . . .
F16 F 0.8220(2) 0.8805(6) 0.36625(14) 0.0354(9) Uani 1 1 d . . . . .
F17 F 0.5167(2) 0.6184(6) 0.35220(12) 0.0313(8) Uani 1 1 d . . . . .
F18 F 0.5034(2) 0.8816(6) 0.43307(13) 0.0290(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.978(5) . yes
Zn1 N1 2.037(7) . yes
Zn1 O11 1.950(4) . yes
Zn1 O13 1.979(4) 4_575 yes
N1 C11 1.519(15) . ?
N1 C12 1.588(18) . ?
N1 C13 1.423(13) . ?
N12 C11 1.461(15) . ?
N12 C14 1.436(9) . ?
N12 C16 1.468(9) . ?
N13 C12 1.434(15) . ?
N13 C14 1.437(9) . ?
N13 C15 1.430(9) . ?
N14 C13 1.407(14) . ?
N14 C15 1.420(9) . ?
N14 C16 1.454(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O11 C101 1.286(7) . ?
O12 C101 1.218(8) . ?
O13 C108 1.273(7) . ?
O14 C108 1.218(7) . ?
C101 C102 1.510(7) . ?
C102 C103 1.395(8) . ?
C102 C107 1.372(8) . ?
C103 C104 1.365(9) . ?
C103 F11 1.346(7) . ?
C104 C105 1.371(9) . ?
C104 F12 1.345(7) . ?
C105 C106 1.390(8) . ?
C105 C112 1.478(7) . ?
C106 C107 1.373(8) . ?
C106 F13 1.341(7) . ?
C107 F14 1.339(6) . ?
C108 C109 1.512(8) . ?
C109 C110 1.392(8) . ?
C109 C114 1.367(8) . ?
C110 C111 1.372(8) . ?
C110 F15 1.347(7) . ?
C111 C112 1.387(8) . ?
C111 F16 1.346(7) . ?
C112 C113 1.390(8) . ?
C113 C114 1.376(8) . ?
C113 F17 1.339(6) . ?
C114 F18 1.351(6) . ?

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
O1 Zn1 N1 108.2(3) . . yes
O1 Zn1 O13 120.68(18) . 4_575 yes
O11 Zn1 O1 116.70(19) . . yes
O11 Zn1 N1 110.0(3) . . yes
O11 Zn1 O13 98.96(17) . 4_575 yes
O13 Zn1 N1 101.0(3) 4_575 . yes
C11 N1 Zn1 114.8(7) . . ?
C11 N1 C12 101.2(8) . . ?
C12 N1 Zn1 112.3(6) . . ?
C13 N1 Zn1 120.5(6) . . ?
C13 N1 C11 108.8(9) . . ?
C13 N1 C12 96.1(10) . . ?
C11 N12 C16 105.8(10) . . ?
C14 N12 C11 110.5(11) . . ?
C14 N12 C16 107.1(11) . . ?
C12 N13 C14 111.9(11) . . ?
C15 N13 C12 107.5(11) . . ?
C15 N13 C14 104.4(11) . . ?
C13 N14 C15 105.7(11) . . ?
C13 N14 C16 106.8(10) . . ?
C15 N14 C16 111.9(11) . . ?
N1 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
N12 C11 N1 114.8(10) . . ?
N12 C11 H11A 108.6 . . ?
N12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
N1 C12 H12A 108.4 . . ?
N1 C12 H12B 108.4 . . ?
N13 C12 N1 115.3(11) . . ?
N13 C12 H12A 108.4 . . ?
N13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
N1 C13 H13A 107.1 . . ?
N1 C13 H13B 107.1 . . ?
N14 C13 N1 121.1(10) . . ?
N14 C13 H13A 107.1 . . ?
N14 C13 H13B 107.1 . . ?
H13A C13 H13B 106.8 . . ?
N12 C14 N13 114.1(11) . . ?
N12 C14 H14A 108.7 . . ?
N12 C14 H14B 108.7 . . ?
N13 C14 H14A 108.7 . . ?
N13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
N13 C15 H15A 109.2 . . ?
N13 C15 H15B 109.2 . . ?
N14 C15 N13 112.2(11) . . ?
N14 C15 H15A 109.2 . . ?
N14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N12 C16 H16A 109.4 . . ?
N12 C16 H16B 109.4 . . ?
N14 C16 N12 111.0(10) . . ?
N14 C16 H16A 109.4 . . ?
N14 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C101 O11 Zn1 108.0(4) . . ?
C108 O13 Zn1 117.2(4) . 4_576 ?
O11 C101 C102 115.6(5) . . ?
O12 C101 O11 125.0(5) . . ?
O12 C101 C102 119.4(5) . . ?
C103 C102 C101 119.9(5) . . ?
C107 C102 C101 123.7(5) . . ?
C107 C102 C103 116.4(5) . . ?
C104 C103 C102 121.2(6) . . ?
F11 C103 C102 120.2(5) . . ?
F11 C103 C104 118.6(5) . . ?
C103 C104 C105 122.6(5) . . ?
F12 C104 C103 118.6(6) . . ?
F12 C104 C105 118.8(5) . . ?
C104 C105 C106 116.4(5) . . ?
C104 C105 C112 122.1(5) . . ?
C106 C105 C112 121.5(5) . . ?
C107 C106 C105 121.3(5) . . ?
F13 C106 C105 119.3(5) . . ?
F13 C106 C107 119.4(5) . . ?
C102 C107 C106 122.2(5) . . ?
F14 C107 C102 120.2(5) . . ?
F14 C107 C106 117.5(5) . . ?
O13 C108 C109 115.0(5) . . ?
O14 C108 O13 126.6(5) . . ?
O14 C108 C109 118.3(5) . . ?
C110 C109 C108 120.5(5) . . ?
C114 C109 C108 122.5(5) . . ?
C114 C109 C110 116.8(5) . . ?
C111 C110 C109 121.5(5) . . ?
F15 C110 C109 119.8(5) . . ?
F15 C110 C111 118.6(5) . . ?
C110 C111 C112 121.5(5) . . ?
F16 C111 C110 118.6(5) . . ?
F16 C111 C112 119.9(5) . . ?
C111 C112 C105 121.3(5) . . ?
C111 C112 C113 116.6(5) . . ?
C113 C112 C105 122.1(5) . . ?
C114 C113 C112 121.3(5) . . ?
F17 C113 C112 119.3(5) . . ?
F17 C113 C114 119.4(5) . . ?
C109 C114 C113 122.1(5) . . ?
F18 C114 C109 119.3(5) . . ?
F18 C114 C113 118.6(5) . . ?

_refine_diff_density_max         2.204
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.144

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sn698
_database_code_depnum_ccdc_archive 'CCDC 1879952'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 F8 O8 Zn'
_chemical_formula_weight         589.69

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3346(4)
_cell_length_b                   15.4645(4)
_cell_length_c                   10.9486(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.460(3)
_cell_angle_gamma                90
_cell_volume                     2250.91(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    14808
_cell_measurement_theta_min      3.92
_cell_measurement_theta_max      28.81

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.201
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            35566
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.336
_diffrn_reflns_theta_max         29.061
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5531
_reflns_number_gt                4678
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+1.5059P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5531
_refine_ls_number_parameters     405
_refine_ls_number_restraints     171
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.28019(2) -0.13019(2) 0.47266(2) 0.02521(7) Uani 1 1 d . . . . .
O11 O 0.27079(12) 0.00132(9) 0.47329(15) 0.0500(4) Uani 1 1 d . . . . .
O12 O 0.17119(12) 0.02665(8) 0.62259(13) 0.0424(4) Uani 1 1 d . . . . .
O13 O 0.27899(10) 0.73700(8) 0.45707(11) 0.0307(3) Uani 1 1 d . . . . .
O14 O 0.37006(10) 0.71323(8) 0.29744(11) 0.0303(3) Uani 1 1 d . . . . .
C101 C 0.22420(13) 0.04825(11) 0.54081(15) 0.0249(4) Uani 1 1 d . . . . .
C102 C 0.23245(13) 0.14454(10) 0.51449(15) 0.0234(3) Uani 1 1 d . . . . .
C103 C 0.18407(13) 0.18143(11) 0.41153(16) 0.0250(3) Uani 1 1 d . . . . .
C104 C 0.19019(13) 0.26876(11) 0.38777(15) 0.0240(3) Uani 1 1 d . . . . .
C105 C 0.24822(13) 0.32317(10) 0.46438(15) 0.0231(3) Uani 1 1 d . . . . .
C106 C 0.29787(14) 0.28589(11) 0.56724(15) 0.0256(4) Uani 1 1 d . . . . .
C107 C 0.28962(13) 0.19888(11) 0.59119(15) 0.0253(4) Uani 1 1 d . . . . .
C108 C 0.31658(14) 0.68974(11) 0.38012(15) 0.0254(4) Uani 1 1 d . . . . .
C109 C 0.29589(14) 0.59382(10) 0.39295(15) 0.0247(4) Uani 1 1 d . . . . .
C110 C 0.37234(13) 0.53341(10) 0.38988(14) 0.0226(3) Uani 1 1 d . . . . .
C111 C 0.35613(13) 0.44687(10) 0.41278(15) 0.0230(3) Uani 1 1 d . . . . .
C112 C 0.26239(13) 0.41599(10) 0.43711(15) 0.0238(3) Uani 1 1 d . . . . .
C113 C 0.18492(14) 0.47589(11) 0.43501(17) 0.0288(4) Uani 1 1 d . . . . .
C114 C 0.20150(14) 0.56254(11) 0.41483(17) 0.0290(4) Uani 1 1 d . . . . .
F11 F 0.12821(9) 0.13165(7) 0.33148(11) 0.0376(3) Uani 1 1 d . . . . .
F12 F 0.14027(8) 0.30068(7) 0.28632(9) 0.0326(2) Uani 1 1 d . . . . .
F13 F 0.35484(9) 0.33537(7) 0.64542(10) 0.0385(3) Uani 1 1 d . . . . .
F14 F 0.34080(9) 0.16663(7) 0.69182(9) 0.0352(3) Uani 1 1 d . . . . .
F15 F 0.46563(8) 0.55809(6) 0.36864(9) 0.0291(2) Uani 1 1 d . . . . .
F16 F 0.43352(8) 0.39167(6) 0.41159(9) 0.0276(2) Uani 1 1 d . . . . .
F17 F 0.09207(8) 0.44934(7) 0.45621(12) 0.0400(3) Uani 1 1 d . . . . .
F18 F 0.12256(9) 0.61622(7) 0.41512(13) 0.0421(3) Uani 1 1 d . . . . .
O1M O 0.40530(11) -0.13020(9) 0.59392(12) 0.0374(3) Uani 1 1 d D U . . .
H1M H 0.3946(17) -0.1549(14) 0.6604(14) 0.045 Uiso 1 1 d D U . . .
C11M C 0.5013(2) -0.1547(4) 0.5632(3) 0.0455(11) Uani 0.756(11) 1 d D U P A 1
H11A H 0.496899 -0.209645 0.518636 0.068 Uiso 0.756(11) 1 calc R U P A 1
H11B H 0.545810 -0.161431 0.638161 0.068 Uiso 0.756(11) 1 calc R U P A 1
H11C H 0.528383 -0.110023 0.511432 0.068 Uiso 0.756(11) 1 calc R U P A 1
C12M C 0.5052(6) -0.1041(12) 0.5789(10) 0.047(3) Uani 0.244(11) 1 d D U P A 2
H12A H 0.510371 -0.084784 0.494357 0.070 Uiso 0.244(11) 1 calc R U P A 2
H12B H 0.550856 -0.152887 0.596655 0.070 Uiso 0.244(11) 1 calc R U P A 2
H12C H 0.523547 -0.056412 0.635258 0.070 Uiso 0.244(11) 1 calc R U P A 2
O2M O 0.3386(3) -0.1224(2) 0.3069(4) 0.0343(8) Uani 0.698(3) 1 d D U P B 1
H2M H 0.3714(15) -0.1669(7) 0.297(2) 0.041 Uiso 1 1 d D U . . .
C21M C 0.3879(3) -0.05477(18) 0.2498(3) 0.0441(8) Uani 0.698(3) 1 d D U P B 1
H21A H 0.354761 0.000212 0.265585 0.066 Uiso 0.698(3) 1 calc R U P B 1
H21B H 0.385044 -0.065163 0.161278 0.066 Uiso 0.698(3) 1 calc R U P B 1
H21C H 0.458336 -0.052267 0.282733 0.066 Uiso 0.698(3) 1 calc R U P B 1
C1 C 0.0927(3) -0.0913(2) 0.2678(3) 0.0529(9) Uani 0.698(3) 1 d D U P B 1
H1A H 0.035365 -0.119298 0.222378 0.079 Uiso 0.698(3) 1 calc R U P B 1
H1B H 0.148778 -0.086961 0.215374 0.079 Uiso 0.698(3) 1 calc R U P B 1
H1C H 0.073151 -0.033233 0.292907 0.079 Uiso 0.698(3) 1 calc R U P B 1
O1 O 0.12300(18) -0.14142(13) 0.3741(2) 0.0372(5) Uani 0.698(3) 1 d D U P B 1
C2 C 0.0466(2) -0.1434(2) 0.4589(3) 0.0472(8) Uani 0.698(3) 1 d D U P B 1
H2A H -0.012005 -0.177226 0.424612 0.057 Uiso 0.698(3) 1 calc R U P B 1
H2B H 0.023945 -0.084009 0.476028 0.057 Uiso 0.698(3) 1 calc R U P B 1
C3 C 0.0916(2) -0.1849(2) 0.5742(3) 0.0427(8) Uani 0.698(3) 1 d D U P B 1
H3A H 0.043825 -0.180852 0.638770 0.051 Uiso 0.698(3) 1 calc R U P B 1
H3B H 0.104664 -0.246845 0.559020 0.051 Uiso 0.698(3) 1 calc R U P B 1
C22M C 0.1254(6) -0.2084(4) 0.6451(7) 0.0388(15) Uani 0.302(3) 1 d D U P B 2
H22A H 0.164826 -0.261964 0.650437 0.058 Uiso 0.302(3) 1 calc R U P B 2
H22B H 0.069490 -0.214708 0.582169 0.058 Uiso 0.302(3) 1 calc R U P B 2
H22C H 0.098882 -0.196595 0.724369 0.058 Uiso 0.302(3) 1 calc R U P B 2
C1' C 0.0697(6) -0.1280(7) 0.3326(10) 0.0562(18) Uani 0.302(3) 1 d D U P B 2
H1'1 H 0.028949 -0.099992 0.265592 0.084 Uiso 0.302(3) 1 calc R U P B 2
H1'2 H 0.043552 -0.112680 0.410952 0.084 Uiso 0.302(3) 1 calc R U P B 2
H1'3 H 0.066848 -0.190896 0.321727 0.084 Uiso 0.302(3) 1 calc R U P B 2
O1' O 0.1710(3) -0.0998(3) 0.3320(4) 0.0380(12) Uani 0.302(3) 1 d D U P B 2
C2' C 0.2099(5) -0.0993(5) 0.2163(6) 0.0459(16) Uani 0.302(3) 1 d D U P B 2
H2'1 H 0.168445 -0.061480 0.159540 0.055 Uiso 0.302(3) 1 calc R U P B 2
H2'2 H 0.208541 -0.158506 0.181815 0.055 Uiso 0.302(3) 1 calc R U P B 2
C3' C 0.3156(5) -0.0667(5) 0.2300(6) 0.0387(15) Uani 0.302(3) 1 d D U P B 2
H3'1 H 0.346756 -0.073021 0.151352 0.046 Uiso 0.302(3) 1 calc R U P B 2
H3'2 H 0.315601 -0.004456 0.251469 0.046 Uiso 0.302(3) 1 calc R U P B 2
O2' O 0.3739(6) -0.1143(5) 0.3248(8) 0.0255(16) Uani 0.302(3) 1 d D U P B 2
O2 O 0.18535(10) -0.14166(8) 0.61482(12) 0.0295(3) Uani 1 1 d D U . . .
H2 H 0.1689(15) -0.0902(7) 0.6263(19) 0.035 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O11 2.0375(13) . yes
Zn1 O13 2.0608(12) 1_545 yes
Zn1 O1M 2.0497(14) . yes
Zn1 O2M 2.033(4) . yes
Zn1 O1 2.288(2) . yes
Zn1 O1' 2.089(4) . yes
Zn1 O2 2.0880(12) . yes
Zn1 O2' 2.135(10) . yes
O11 C101 1.237(2) . ?
O12 C101 1.229(2) . ?
O13 C108 1.249(2) . ?
O14 C108 1.249(2) . ?
C101 C102 1.522(2) . ?
C102 C103 1.378(2) . ?
C102 C107 1.376(2) . ?
C103 C104 1.379(2) . ?
C103 F11 1.3469(19) . ?
C104 C105 1.382(2) . ?
C104 F12 1.3436(19) . ?
C105 C106 1.387(2) . ?
C105 C112 1.481(2) . ?
C106 C107 1.377(2) . ?
C106 F13 1.3394(19) . ?
C107 F14 1.3459(19) . ?
C108 C109 1.517(2) . ?
C109 C110 1.385(2) . ?
C109 C114 1.387(3) . ?
C110 C111 1.382(2) . ?
C110 F15 1.3387(19) . ?
C111 C112 1.383(2) . ?
C111 F16 1.3402(19) . ?
C112 C113 1.386(2) . ?
C113 C114 1.379(2) . ?
C113 F17 1.342(2) . ?
C114 F18 1.341(2) . ?
O1M H1M 0.844(10) . ?
O1M C11M 1.401(3) . ?
O1M C12M 1.414(7) . ?
C11M H11A 0.9800 . ?
C11M H11B 0.9800 . ?
C11M H11C 0.9800 . ?
C12M H12A 0.9800 . ?
C12M H12B 0.9800 . ?
C12M H12C 0.9800 . ?
O2M H2M 0.827(9) . ?
O2M C21M 1.408(4) . ?
C21M H21A 0.9800 . ?
C21M H21B 0.9800 . ?
C21M H21C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O1 1.430(4) . ?
O1 C2 1.431(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.498(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 O2 1.457(3) . ?
C22M H22A 0.9800 . ?
C22M H22B 0.9800 . ?
C22M H22C 0.9800 . ?
C22M O2 1.362(5) . ?
C1' H1'1 0.9800 . ?
C1' H1'2 0.9800 . ?
C1' H1'3 0.9800 . ?
C1' O1' 1.419(6) . ?
O1' C2' 1.407(8) . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C2' C3' 1.493(8) . ?
C3' H3'1 0.9900 . ?
C3' H3'2 0.9900 . ?
C3' O2' 1.448(7) . ?
O2' H2M 0.869(9) . ?
O2 H2 0.837(10) . ?

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 O13 174.20(7) . 1_545 yes
O11 Zn1 O1M 92.59(7) . . yes
O11 Zn1 O1 91.32(7) . . yes
O11 Zn1 O1' 74.83(15) . . yes
O11 Zn1 O2' 85.8(2) . . yes
O11 Zn1 O2 92.37(5) . . yes
O13 Zn1 O1 83.36(6) 1_545 . yes
O13 Zn1 O1' 99.37(15) 1_545 . yes
O13 Zn1 O2' 93.0(2) 1_545 . yes
O13 Zn1 O2 88.61(5) 1_545 . yes
O1M Zn1 O13 93.11(6) . 1_545 yes
O1M Zn1 O1 167.17(7) . . yes
O1M Zn1 O1' 164.39(14) . . yes
O1M Zn1 O2' 89.79(18) . . yes
O1M Zn1 O2 91.53(5) . . yes
O2M Zn1 O11 88.40(11) . . yes
O2M Zn1 O13 89.19(11) . 1_545 yes
O2M Zn1 O1M 103.26(11) . . yes
O2M Zn1 O1 89.06(11) . . yes
O2M Zn1 O2 165.14(11) . . yes
O1' Zn1 O2' 80.3(2) . . yes
O2 Zn1 O1 76.09(7) . . yes
O2 Zn1 O1' 98.08(14) . . ?
O2 Zn1 O2' 177.8(2) . . ?
C101 O11 Zn1 128.42(12) . . ?
C108 O13 Zn1 129.64(11) . 1_565 ?
O11 C101 C102 114.44(15) . . ?
O12 C101 O11 128.29(16) . . ?
O12 C101 C102 117.24(15) . . ?
C103 C102 C101 121.57(15) . . ?
C107 C102 C101 121.78(15) . . ?
C107 C102 C103 116.64(15) . . ?
C102 C103 C104 121.93(16) . . ?
F11 C103 C102 119.72(15) . . ?
F11 C103 C104 118.35(15) . . ?
C103 C104 C105 121.36(15) . . ?
F12 C104 C103 118.88(15) . . ?
F12 C104 C105 119.75(15) . . ?
C104 C105 C106 116.70(15) . . ?
C104 C105 C112 122.81(15) . . ?
C106 C105 C112 120.41(15) . . ?
C107 C106 C105 121.38(16) . . ?
F13 C106 C105 119.53(15) . . ?
F13 C106 C107 119.09(15) . . ?
C102 C107 C106 121.96(16) . . ?
F14 C107 C102 119.67(15) . . ?
F14 C107 C106 118.36(15) . . ?
O13 C108 C109 115.10(15) . . ?
O14 C108 O13 126.89(15) . . ?
O14 C108 C109 118.00(15) . . ?
C110 C109 C108 121.18(16) . . ?
C110 C109 C114 116.65(15) . . ?
C114 C109 C108 122.08(16) . . ?
C111 C110 C109 121.54(16) . . ?
F15 C110 C109 120.50(14) . . ?
F15 C110 C111 117.93(15) . . ?
C110 C111 C112 121.73(16) . . ?
F16 C111 C110 118.93(15) . . ?
F16 C111 C112 119.34(14) . . ?
C111 C112 C105 120.31(15) . . ?
C111 C112 C113 116.71(15) . . ?
C113 C112 C105 122.97(16) . . ?
C114 C113 C112 121.56(17) . . ?
F17 C113 C112 119.29(15) . . ?
F17 C113 C114 119.13(16) . . ?
C113 C114 C109 121.72(17) . . ?
F18 C114 C109 120.52(15) . . ?
F18 C114 C113 117.75(16) . . ?
Zn1 O1M H1M 112.0(16) . . ?
C11M O1M Zn1 123.90(18) . . ?
C11M O1M H1M 107.7(16) . . ?
C12M O1M Zn1 130.6(5) . . ?
C12M O1M H1M 117.0(17) . . ?
O1M C11M H11A 109.5 . . ?
O1M C11M H11B 109.5 . . ?
O1M C11M H11C 109.5 . . ?
H11A C11M H11B 109.5 . . ?
H11A C11M H11C 109.5 . . ?
H11B C11M H11C 109.5 . . ?
O1M C12M H12A 109.5 . . ?
O1M C12M H12B 109.5 . . ?
O1M C12M H12C 109.5 . . ?
H12A C12M H12B 109.5 . . ?
H12A C12M H12C 109.5 . . ?
H12B C12M H12C 109.5 . . ?
Zn1 O2M H2M 108.3(17) . . ?
C21M O2M Zn1 131.7(3) . . ?
C21M O2M H2M 106.7(16) . . ?
O2M C21M H21A 109.5 . . ?
O2M C21M H21B 109.5 . . ?
O2M C21M H21C 109.5 . . ?
H21A C21M H21B 109.5 . . ?
H21A C21M H21C 109.5 . . ?
H21B C21M H21C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C1 O1 Zn1 122.2(2) . . ?
C1 O1 C2 111.7(3) . . ?
C2 O1 Zn1 111.54(18) . . ?
O1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
O1 C2 C3 107.3(2) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O2 C3 C2 109.8(2) . . ?
O2 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
H22A C22M H22B 109.5 . . ?
H22A C22M H22C 109.5 . . ?
H22B C22M H22C 109.5 . . ?
O2 C22M H22A 109.5 . . ?
O2 C22M H22B 109.5 . . ?
O2 C22M H22C 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
O1' C1' H1'1 109.5 . . ?
O1' C1' H1'2 109.5 . . ?
O1' C1' H1'3 109.5 . . ?
C1' O1' Zn1 122.4(6) . . ?
C2' O1' Zn1 112.3(4) . . ?
C2' O1' C1' 115.1(6) . . ?
O1' C2' H2'1 109.9 . . ?
O1' C2' H2'2 109.9 . . ?
O1' C2' C3' 108.8(6) . . ?
H2'1 C2' H2'2 108.3 . . ?
C3' C2' H2'1 109.9 . . ?
C3' C2' H2'2 109.9 . . ?
C2' C3' H3'1 109.6 . . ?
C2' C3' H3'2 109.6 . . ?
H3'1 C3' H3'2 108.1 . . ?
O2' C3' C2' 110.5(6) . . ?
O2' C3' H3'1 109.6 . . ?
O2' C3' H3'2 109.6 . . ?
Zn1 O2' H2M 98.7(16) . . ?
C3' O2' Zn1 106.8(6) . . ?
C3' O2' H2M 102.7(15) . . ?
Zn1 O2 H2 102.2(15) . . ?
C3 O2 Zn1 111.49(15) . . ?
C3 O2 H2 104.7(15) . . ?
C22M O2 Zn1 130.3(3) . . ?
C22M O2 H2 121.2(15) . . ?

_refine_diff_density_max         0.642
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.055

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sn691_sq
_database_code_depnum_ccdc_archive 'CCDC 1879955'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2018-11-20 deposited with the CCDC.	2019-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H106 F32 O45 Zn8'
_chemical_formula_weight         2966.64

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   17.6709(4)
_cell_length_b                   18.1755(7)
_cell_length_c                   17.7050(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.349(2)
_cell_angle_gamma                90
_cell_volume                     5684.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    14810
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      27.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_F_000             2996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.795
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            33516
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.220
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             19128
_reflns_number_gt                17906
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'

_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1087P)²+25.8800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.172(19)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         19128
_refine_ls_number_parameters     1302
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1882
_refine_ls_wR_factor_gt          0.1851
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Zn11 Zn 0.22724(7) 0.31933(8) 0.08799(6) 0.0319(3) Uani 1 1 d . . . . .
Zn12 Zn 0.35248(7) 0.43137(8) 0.09059(7) 0.0341(3) Uani 1 1 d . . . . .
Zn13 Zn 0.35615(7) 0.31901(8) -0.03502(7) 0.0339(3) Uani 1 1 d . . . . .
Zn14 Zn 0.22472(7) 0.42548(8) -0.04094(7) 0.0338(3) Uani 1 1 d . . . . .
O11M O 0.2158(6) 0.2104(5) 0.1163(6) 0.057(3) Uani 1 1 d . . . . .
H11M H 0.191080 0.203030 0.162711 0.068 Uiso 1 1 calc R U . . .
C11M C 0.2364(10) 0.1467(10) 0.0822(10) 0.068(5) Uani 1 1 d . . . . .
H11A H 0.259914 0.157852 0.033926 0.102 Uiso 1 1 calc R U . . .
H11B H 0.191544 0.115971 0.073158 0.102 Uiso 1 1 calc R U . . .
H11C H 0.272718 0.120239 0.114949 0.102 Uiso 1 1 calc R U . . .
O12M O 0.3766(6) 0.5403(6) 0.1140(6) 0.061(3) Uani 1 1 d . . . . .
H12M H 0.354793 0.581105 0.087966 0.073 Uiso 1 1 calc R U . . .
C12M C 0.4389(18) 0.5462(16) 0.1840(16) 0.138(12) Uani 1 1 d . . . . .
H12A H 0.433769 0.503542 0.217346 0.207 Uiso 1 1 calc R U . . .
H12B H 0.430120 0.591402 0.212605 0.207 Uiso 1 1 calc R U . . .
H12C H 0.490067 0.547109 0.163767 0.207 Uiso 1 1 calc R U . . .
O13M O 0.3801(6) 0.2103(6) -0.0589(6) 0.061(3) Uani 1 1 d . . . . .
H13M H 0.342279 0.182415 -0.084990 0.073 Uiso 1 1 calc R U . . .
C13M C 0.4513(12) 0.1730(14) -0.0386(14) 0.105(8) Uani 1 1 d . . . . .
H13A H 0.490259 0.186846 -0.074461 0.157 Uiso 1 1 calc R U . . .
H13B H 0.443706 0.119626 -0.040191 0.157 Uiso 1 1 calc R U . . .
H13C H 0.467653 0.187664 0.012533 0.157 Uiso 1 1 calc R U . . .
O14M O 0.1957(5) 0.5314(5) -0.0633(6) 0.048(2) Uani 1 1 d . U . . .
H14M H 0.152495 0.539967 -0.094955 0.058 Uiso 1 1 calc R U . A 1
C14M C 0.2367(13) 0.5948(13) -0.0340(16) 0.060(6) Uani 0.69(3) 1 d . U P B 1
H14A H 0.213757 0.611249 0.012929 0.090 Uiso 0.69(3) 1 calc R U P B 1
H14B H 0.234223 0.634615 -0.071311 0.090 Uiso 0.69(3) 1 calc R U P B 1
H14C H 0.289639 0.581339 -0.023948 0.090 Uiso 0.69(3) 1 calc R U P B 1
C15M C 0.234(2) 0.590(3) -0.092(3) 0.053(9) Uani 0.31(3) 1 d . U P B 2
H15A H 0.282496 0.595203 -0.064275 0.080 Uiso 0.31(3) 1 calc DR U P B 2
H15B H 0.203909 0.634499 -0.085973 0.080 Uiso 0.31(3) 1 calc R U P B 2
H15C H 0.243248 0.581252 -0.145394 0.080 Uiso 0.31(3) 1 calc R U P B 2
O11S O 0.2363(4) 0.4324(5) 0.0748(4) 0.0332(18) Uani 1 1 d . . . . .
C11S C 0.1875(8) 0.4797(9) 0.1160(9) 0.054(4) Uani 1 1 d . . . . .
H11D H 0.156795 0.450168 0.150006 0.081 Uiso 1 1 calc R U . . .
H11E H 0.154154 0.506487 0.080515 0.081 Uiso 1 1 calc R U . . .
H11F H 0.218006 0.514821 0.145559 0.081 Uiso 1 1 calc R U . . .
O12S O 0.3427(4) 0.3174(5) 0.0816(4) 0.0299(16) Uani 1 1 d . . . . .
C12S C 0.3864(7) 0.2681(9) 0.1318(9) 0.051(4) Uani 1 1 d . . . . .
H12D H 0.384895 0.286620 0.183736 0.076 Uiso 1 1 calc R U . . .
H12E H 0.438990 0.266238 0.115589 0.076 Uiso 1 1 calc R U . . .
H12F H 0.364418 0.218650 0.129552 0.076 Uiso 1 1 calc R U . . .
O13S O 0.3424(4) 0.4331(5) -0.0279(4) 0.0293(16) Uani 1 1 d . . . . .
C13S C 0.3871(8) 0.4792(8) -0.0751(8) 0.047(3) Uani 1 1 d . . . . .
H13D H 0.376849 0.466899 -0.128210 0.070 Uiso 1 1 calc R U . . .
H13E H 0.440912 0.471374 -0.062961 0.070 Uiso 1 1 calc R U . . .
H13F H 0.374169 0.530885 -0.066237 0.070 Uiso 1 1 calc DR U . . .
O14S O 0.2396(4) 0.3123(5) -0.0269(4) 0.0310(17) Uani 1 1 d . . . . .
C14S C 0.1918(7) 0.2639(9) -0.0736(7) 0.045(3) Uani 1 1 d . . . . .
H14D H 0.188516 0.215477 -0.049416 0.068 Uiso 1 1 calc R U . . .
H14E H 0.213872 0.258481 -0.123527 0.068 Uiso 1 1 calc R U . . .
H14F H 0.141012 0.285126 -0.079014 0.068 Uiso 1 1 calc R U . . .
O11 O 0.2353(4) 0.3358(5) 0.2066(4) 0.039(2) Uani 1 1 d . . . . .
O12 O 0.3349(4) 0.4150(6) 0.2089(4) 0.044(2) Uani 1 1 d . . . . .
O13 O 0.2408(5) 0.4071(5) 0.8408(4) 0.037(2) Uani 1 1 d . . . . .
O14 O 0.3445(5) 0.3324(6) 0.8449(5) 0.046(2) Uani 1 1 d . . . . .
C101 C 0.2868(7) 0.3741(8) 0.2370(5) 0.039(3) Uani 1 1 d D . . . .
C102 C 0.2877(7) 0.3770(8) 0.3247(5) 0.036(3) Uani 1 1 d D . . . .
C103 C 0.2218(6) 0.3862(7) 0.3632(6) 0.034(2) Uani 1 1 d . U . . .
C104 C 0.2228(7) 0.3821(7) 0.4405(6) 0.036(2) Uani 1 1 d . U . . .
C105 C 0.2925(7) 0.3741(8) 0.4855(6) 0.038(3) Uani 1 1 d . U . . .
C106 C 0.3588(7) 0.3634(8) 0.4422(7) 0.042(3) Uani 1 1 d . . . . .
C107 C 0.3543(6) 0.3647(7) 0.3645(6) 0.035(3) Uani 1 1 d . . . . .
C108 C 0.2929(7) 0.3678(7) 0.8113(6) 0.035(3) Uani 1 1 d . . . . .
C109 C 0.2951(7) 0.3706(8) 0.7267(6) 0.035(3) Uani 1 1 d . . . . .
C110 C 0.2486(8) 0.3218(9) 0.6835(7) 0.050(3) Uani 1 1 d . . . . .
C111 C 0.2489(7) 0.3213(9) 0.6056(6) 0.044(3) Uani 1 1 d . . . . .
C112 C 0.2924(7) 0.3707(7) 0.5676(6) 0.037(3) Uani 1 1 d . . . . .
C113 C 0.3363(8) 0.4200(8) 0.6081(7) 0.042(3) Uani 1 1 d . . . . .
C114 C 0.3402(8) 0.4152(8) 0.6879(6) 0.044(3) Uani 1 1 d . . . . .
F11 F 0.1556(4) 0.3973(5) 0.3281(4) 0.0444(18) Uani 1 1 d . . . . .
F12 F 0.1591(4) 0.3973(5) 0.4796(3) 0.051(2) Uani 1 1 d . . . . .
F13 F 0.4228(4) 0.3537(5) 0.4781(4) 0.052(2) Uani 1 1 d . . . . .
F14 F 0.4205(3) 0.3546(6) 0.3289(4) 0.055(2) Uani 1 1 d . . . . .
F15 F 0.2056(5) 0.2730(6) 0.7201(4) 0.066(3) Uani 1 1 d . . . . .
F16 F 0.2059(5) 0.2718(5) 0.5672(4) 0.061(2) Uani 1 1 d . . . . .
F17 F 0.3833(5) 0.4676(4) 0.5749(4) 0.0464(18) Uani 1 1 d . . . . .
F18 F 0.3825(5) 0.4660(4) 0.7262(3) 0.049(2) Uani 1 1 d . . . . .
O21 O 0.4712(4) 0.4186(6) 0.0802(5) 0.047(2) Uani 1 1 d . . . . .
O22 O 0.4716(4) 0.3381(5) -0.0211(5) 0.041(2) Uani 1 1 d . . . . .
O23 O 1.1062(4) 0.4068(5) -0.0308(5) 0.039(2) Uani 1 1 d . . . . .
O24 O 1.1067(4) 0.3298(6) 0.0700(4) 0.0366(19) Uani 1 1 d . . . . .
C201 C 0.5021(7) 0.3824(9) 0.0333(8) 0.046(3) Uani 1 1 d . . . . .
C202 C 0.5878(7) 0.3805(9) 0.0304(9) 0.052(4) Uani 1 1 d . . . . .
C203 C 0.6259(8) 0.4298(11) -0.0151(10) 0.065(5) Uani 1 1 d . . . . .
C204 C 0.7025(8) 0.4345(10) -0.0114(13) 0.080(6) Uani 1 1 d . . . . .
C205 C 0.7464(6) 0.3834(8) 0.0269(9) 0.046(3) Uani 1 1 d . . . . .
C206 C 0.7126(10) 0.3350(11) 0.0641(12) 0.078(5) Uani 1 1 d . U . . .
C207 C 0.6281(9) 0.3264(12) 0.0575(13) 0.078(5) Uani 1 1 d . U . . .
C208 C 1.0742(7) 0.3697(8) 0.0203(6) 0.041(3) Uani 1 1 d . . . . .
C209 C 0.9905(7) 0.3752(9) 0.0192(7) 0.045(3) Uani 1 1 d . . . . .
C210 C 0.9461(6) 0.3668(9) -0.0411(7) 0.042(3) Uani 1 1 d . . . . .
C211 C 0.8695(7) 0.3698(10) -0.0428(8) 0.052(4) Uani 1 1 d . . . . .
C212 C 0.8285(6) 0.3821(8) 0.0244(8) 0.042(3) Uani 1 1 d . . . . .
C213 C 0.8730(7) 0.3920(11) 0.0853(7) 0.059(5) Uani 1 1 d . . . . .
C214 C 0.9530(6) 0.3896(10) 0.0881(7) 0.052(4) Uani 1 1 d . . . . .
F21 F 0.5897(7) 0.4869(8) -0.0514(8) 0.104(4) Uani 1 1 d . U . . .
F22 F 0.7410(6) 0.4836(7) -0.0566(7) 0.094(4) Uani 1 1 d . U . . .
F23 F 0.7460(8) 0.2798(9) 0.1022(9) 0.122(5) Uani 1 1 d . U . . .
F24 F 0.5968(8) 0.2764(10) 0.0972(11) 0.138(5) Uani 1 1 d . U . . .
F25 F 0.9915(4) 0.4021(7) 0.1513(4) 0.072(3) Uani 1 1 d . . . . .
F26 F 0.8400(4) 0.4082(7) 0.1550(4) 0.071(3) Uani 1 1 d . . . . .
F27 F 0.8287(4) 0.3614(7) -0.1069(5) 0.068(3) Uani 1 1 d . . . . .
F28 F 0.9788(4) 0.3514(6) -0.1072(5) 0.066(3) Uani 1 1 d . . . . .
Zn21 Zn -0.04702(7) 0.57165(8) 0.62643(6) 0.0322(3) Uani 1 1 d . . . . .
Zn22 Zn 0.07506(6) 0.68868(8) 0.63117(7) 0.0320(3) Uani 1 1 d . . . . .
Zn23 Zn 0.08315(6) 0.57713(8) 0.75555(6) 0.0294(3) Uani 1 1 d . . . . .
Zn24 Zn -0.05195(6) 0.67741(8) 0.75728(7) 0.0308(3) Uani 1 1 d . . . . .
O21M O -0.0695(5) 0.4626(6) 0.6012(5) 0.047(2) Uani 1 1 d . . . . .
H21M H -0.098638 0.436692 0.636999 0.056 Uiso 1 1 calc R U . . .
C21M C -0.0474(15) 0.4220(12) 0.5386(9) 0.095(7) Uani 1 1 d . . . . .
H21A H -0.044859 0.454504 0.494553 0.142 Uiso 1 1 calc R U . . .
H21B H -0.084315 0.382830 0.528359 0.142 Uiso 1 1 calc R U . . .
H21C H 0.002534 0.400238 0.548870 0.142 Uiso 1 1 calc R U . . .
O22M O 0.0884(7) 0.8029(5) 0.6165(6) 0.057(3) Uani 1 1 d . . . . .
H22M H 0.128970 0.820026 0.587020 0.068 Uiso 1 1 calc R U . . .
C22M C 0.0395(11) 0.8550(11) 0.6488(10) 0.077(5) Uani 1 1 d . . . . .
H22A H 0.002169 0.829555 0.679364 0.116 Uiso 1 1 calc R U . . .
H22B H 0.013433 0.882745 0.608479 0.116 Uiso 1 1 calc R U . . .
H22C H 0.069104 0.888885 0.680815 0.116 Uiso 1 1 calc R U . . .
O23M O 0.1145(5) 0.4694(5) 0.7723(5) 0.046(2) Uani 1 1 d . . . . .
H23M H 0.160476 0.461550 0.800046 0.055 Uiso 1 1 calc R U . . .
C23M C 0.0774(7) 0.4084(8) 0.7484(9) 0.051(3) Uani 1 1 d . . . . .
H23A H 0.025229 0.421372 0.733685 0.076 Uiso 1 1 calc R U . . .
H23B H 0.076914 0.372111 0.789243 0.076 Uiso 1 1 calc R U . . .
H23C H 0.103015 0.387610 0.704776 0.076 Uiso 1 1 calc R U . . .
O24M O -0.0850(4) 0.7839(5) 0.7822(4) 0.0329(17) Uani 1 1 d . . . . .
O21S O 0.0692(4) 0.5741(5) 0.6386(4) 0.0299(16) Uani 1 1 d . . . . .
C21S C 0.1164(6) 0.5261(8) 0.5960(6) 0.035(3) Uani 1 1 d . . . . .
H21D H 0.087638 0.482167 0.581084 0.052 Uiso 1 1 calc R U . . .
H21E H 0.160505 0.511610 0.627184 0.052 Uiso 1 1 calc R U . . .
H21F H 0.133390 0.551741 0.550777 0.052 Uiso 1 1 calc R U . . .
O22S O -0.0428(4) 0.6884(5) 0.6411(4) 0.0319(18) Uani 1 1 d . . . . .
C22S C -0.0903(6) 0.7300(8) 0.5943(6) 0.036(3) Uani 1 1 d . . . . .
H22D H -0.141092 0.731275 0.615228 0.055 Uiso 1 1 calc R U . . .
H22E H -0.092742 0.707779 0.543833 0.055 Uiso 1 1 calc R U . . .
H22F H -0.070466 0.780180 0.590745 0.055 Uiso 1 1 calc R U . . .
O23S O -0.0343(4) 0.5652(5) 0.7427(4) 0.0292(17) Uani 1 1 d . . . . .
C23S C -0.0755(5) 0.5148(7) 0.7870(6) 0.033(3) Uani 1 1 d . . . . .
H23D H -0.125515 0.535437 0.797278 0.050 Uiso 1 1 calc R U . . .
H23E H -0.048024 0.505956 0.834817 0.050 Uiso 1 1 calc R U . . .
H23F H -0.081610 0.468344 0.759488 0.050 Uiso 1 1 calc R U . . .
O24S O 0.0643(4) 0.6880(5) 0.7490(4) 0.0314(18) Uani 1 1 d . . . . .
C24S C 0.1064(6) 0.7394(7) 0.7939(6) 0.035(3) Uani 1 1 d . . . . .
H24A H 0.106964 0.723474 0.846781 0.052 Uiso 1 1 calc R U . . .
H24B H 0.082716 0.788027 0.789703 0.052 Uiso 1 1 calc R U . . .
H24C H 0.158384 0.742012 0.776048 0.052 Uiso 1 1 calc R U . . .
O31 O -0.0342(5) 0.5913(5) 0.5104(4) 0.041(2) Uani 1 1 d . . . . .
O32 O 0.0604(4) 0.6756(6) 0.5144(4) 0.039(2) Uani 1 1 d . . . . .
O33 O 0.0679(4) 0.5872(5) -0.1238(4) 0.0305(15) Uani 1 1 d . U . . .
O34 O -0.0367(4) 0.6617(5) -0.1231(4) 0.0293(15) Uani 1 1 d . U . . .
C301 C 0.0126(7) 0.6318(8) 0.4804(6) 0.038(3) Uani 1 1 d . . . . .
C302 C 0.0141(8) 0.6327(8) 0.3963(7) 0.045(3) Uani 1 1 d . U . . .
C303 C -0.0127(10) 0.6913(10) 0.3511(7) 0.063(5) Uani 1 1 d . . . . .
C304 C -0.0132(11) 0.6868(10) 0.2765(9) 0.074(6) Uani 1 1 d . . . . .
C305 C 0.0156(7) 0.6298(8) 0.2347(6) 0.039(3) Uani 1 1 d . . . . .
C306 C 0.0376(10) 0.5712(9) 0.2748(8) 0.058(4) Uani 1 1 d . U . . .
C307 C 0.0356(10) 0.5760(10) 0.3570(8) 0.061(3) Uani 1 1 d . U . . .
C308 C 0.0146(6) 0.6238(7) -0.0936(5) 0.0296(15) Uani 1 1 d . U . . .
C309 C 0.0169(7) 0.6258(7) -0.0062(6) 0.036(3) Uani 1 1 d . . . . .
C310 C 0.0674(8) 0.6664(9) 0.0326(6) 0.046(3) Uani 1 1 d . . . . .
C311 C 0.0672(9) 0.6656(9) 0.1142(7) 0.053(4) Uani 1 1 d . . . . .
C312 C 0.0147(8) 0.6263(8) 0.1541(7) 0.043(3) Uani 1 1 d . . . . .
C313 C -0.0356(7) 0.5892(8) 0.1123(7) 0.042(3) Uani 1 1 d . . . . .
C314 C -0.0324(8) 0.5867(9) 0.0321(7) 0.050(4) Uani 1 1 d . . . . .
F31 F -0.0275(9) 0.7554(6) 0.3865(6) 0.099(4) Uani 1 1 d . . . . .
F32 F -0.0324(8) 0.7483(8) 0.2349(6) 0.101(4) Uani 1 1 d . U . . .
F33 F 0.0552(7) 0.5073(6) 0.2447(5) 0.084(3) Uani 1 1 d . . . . .
F34 F 0.0529(7) 0.5088(7) 0.3926(6) 0.087(3) Uani 1 1 d . U . . .
F35 F 0.1173(6) 0.7103(7) 0.0001(5) 0.080(3) Uani 1 1 d . U . . .
F36 F 0.1134(5) 0.7149(6) 0.1487(4) 0.064(2) Uani 1 1 d . . . . .
F37 F -0.0860(6) 0.5489(8) 0.1458(5) 0.088(4) Uani 1 1 d . . . . .
F38 F -0.0846(5) 0.5431(6) -0.0027(5) 0.070(3) Uani 1 1 d . U . . .
O41 O 0.1912(4) 0.6801(6) 0.6445(5) 0.0431(16) Uani 1 1 d . U . . .
O42 O 0.1984(4) 0.5979(6) 0.7433(5) 0.0414(16) Uani 1 1 d . U . . .
O43 O 0.8293(4) 0.6548(5) 0.7420(5) 0.039(2) Uani 1 1 d . . . . .
O44 O 0.8325(4) 0.5799(5) 0.6403(5) 0.0376(19) Uani 1 1 d . . . . .
C401 C 0.2237(5) 0.6409(9) 0.6929(7) 0.0423(15) Uani 1 1 d D U . . .
C402 C 0.3111(5) 0.6385(9) 0.6888(7) 0.0421(18) Uani 1 1 d D U . . .
C403 C 0.3517(7) 0.6239(9) 0.6257(8) 0.049(3) Uani 1 1 d . . . . .
C404 C 0.4256(6) 0.6221(8) 0.6235(8) 0.041(3) Uani 1 1 d . . . . .
C405 C 0.4696(6) 0.6326(8) 0.6915(9) 0.045(3) Uani 1 1 d . . . . .
C406 C 0.4334(7) 0.6448(10) 0.7543(8) 0.052(4) Uani 1 1 d . . . . .
C407 C 0.3562(7) 0.6504(9) 0.7576(8) 0.052(4) Uani 1 1 d . . . . .
C408 C 0.7995(6) 0.6186(7) 0.6932(7) 0.034(3) Uani 1 1 d . . . . .
C409 C 0.7150(6) 0.6192(7) 0.6875(7) 0.037(3) Uani 1 1 d . . . . .
C410 C 0.6722(6) 0.5777(10) 0.7366(8) 0.050(4) Uani 1 1 d . . . . .
C411 C 0.5930(6) 0.5792(9) 0.7328(8) 0.046(3) Uani 1 1 d . . . . .
C412 C 0.5566(7) 0.6279(9) 0.6916(9) 0.047(3) Uani 1 1 d . . . . .
C413 C 0.5989(6) 0.6681(7) 0.6396(8) 0.042(3) Uani 1 1 d . . . . .
C414 C 0.6756(6) 0.6648(8) 0.6375(7) 0.042(3) Uani 1 1 d . . . . .
F41 F 0.3089(4) 0.6108(5) 0.5603(5) 0.055(2) Uani 1 1 d . . . . .
F42 F 0.4592(4) 0.6033(5) 0.5588(5) 0.054(2) Uani 1 1 d . . . . .
F43 F 0.4750(4) 0.6601(7) 0.8159(6) 0.081(3) Uani 1 1 d . . . . .
F44 F 0.3226(5) 0.6677(7) 0.8211(6) 0.078(3) Uani 1 1 d . U . . .
F45 F 0.7084(4) 0.5306(6) 0.7835(5) 0.065(3) Uani 1 1 d . . . . .
F46 F 0.5554(4) 0.5363(7) 0.7815(5) 0.075(3) Uani 1 1 d . . . . .
F47 F 0.5616(4) 0.7133(5) 0.5877(6) 0.064(3) Uani 1 1 d . . . . .
F48 F 0.7123(3) 0.7058(5) 0.5884(5) 0.054(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn11 Zn12 3.0069(19) . ?
Zn11 Zn14 2.9883(19) . ?
Zn11 O11M 2.053(10) . yes
Zn11 O11S 2.074(10) . yes
Zn11 O12S 2.046(7) . yes
Zn11 O14S 2.055(7) . yes
Zn11 O11 2.122(8) . yes
Zn11 O24 2.155(7) 1_455 yes
Zn12 Zn13 3.0212(19) . ?
Zn12 O12M 2.065(12) . yes
Zn12 O11S 2.066(7) . yes
Zn12 O12S 2.084(10) . yes
Zn12 O13S 2.102(7) . yes
Zn12 O12 2.145(8) . yes
Zn12 O21 2.123(8) . yes
Zn13 Zn14 3.0229(19) . ?
Zn13 O13M 2.067(11) . yes
Zn13 O12S 2.085(7) . yes
Zn13 O13S 2.092(9) . yes
Zn13 O14S 2.072(8) . yes
Zn13 O14 2.145(8) 1_554 yes
Zn13 O22 2.078(8) . yes
Zn14 O14M 2.028(10) . yes
Zn14 O11S 2.059(8) . yes
Zn14 O13S 2.091(7) . yes
Zn14 O14S 2.088(9) . yes
Zn14 O13 2.146(7) 1_554 yes
Zn14 O23 2.134(8) 1_455 yes
O11M H11M 0.9500 . ?
O11M C11M 1.36(2) . ?
C11M H11A 0.9800 . ?
C11M H11B 0.9800 . ?
C11M H11C 0.9800 . ?
O12M H12M 0.9500 . ?
O12M C12M 1.64(3) . ?
C12M H12A 0.9800 . ?
C12M H12B 0.9800 . ?
C12M H12C 0.9800 . ?
O13M H13M 0.9500 . ?
O13M C13M 1.47(2) . ?
C13M H13A 0.9800 . ?
C13M H13B 0.9800 . ?
C13M H13C 0.9800 . ?
O14M H14M 0.9500 . ?
O14M C14M 1.45(2) . ?
O14M C15M 1.36(5) . ?
C14M H14A 0.9800 . ?
C14M H14B 0.9800 . ?
C14M H14C 0.9800 . ?
C15M H15A 0.9800 . ?
C15M H15B 0.9800 . ?
C15M H15C 0.9800 . ?
O11S C11S 1.429(15) . ?
C11S H11D 0.9800 . ?
C11S H11E 0.9800 . ?
C11S H11F 0.9800 . ?
O12S C12S 1.468(15) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
O13S C13S 1.434(15) . ?
C13S H13D 0.9800 . ?
C13S H13E 0.9800 . ?
C13S H13F 0.9800 . ?
O14S C14S 1.462(15) . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C14S H14F 0.9800 . ?
O11 C101 1.257(15) . ?
O12 C101 1.243(15) . ?
O13 C108 1.284(15) . ?
O14 C108 1.255(15) . ?
C101 C102 1.553(10) . ?
C102 C103 1.373(15) . ?
C102 C107 1.376(15) . ?
C103 C104 1.370(14) . ?
C103 F11 1.327(12) . ?
C104 C105 1.459(16) . ?
C104 F12 1.363(13) . ?
C105 C106 1.428(17) . ?
C105 C112 1.455(16) . ?
C106 C107 1.377(16) . ?
C106 F13 1.297(13) . ?
C107 F14 1.354(12) . ?
C108 C109 1.499(13) . ?
C109 C110 1.421(18) . ?
C109 C114 1.337(18) . ?
C110 C111 1.379(17) . ?
C110 F15 1.344(15) . ?
C111 C112 1.369(18) . ?
C111 F16 1.351(15) . ?
C112 C113 1.377(18) . ?
C113 C114 1.414(16) . ?
C113 F17 1.344(15) . ?
C114 F18 1.359(14) . ?
O21 C201 1.201(18) . ?
O22 C201 1.358(18) . ?
O23 C208 1.273(15) . ?
O24 C208 1.267(14) . ?
C201 C202 1.517(17) . ?
C202 C203 1.39(2) . ?
C202 C207 1.30(2) . ?
C203 C204 1.356(19) . ?
C203 F21 1.372(19) . ?
C204 C205 1.38(2) . ?
C204 F22 1.387(19) . ?
C205 C206 1.26(2) . ?
C205 C212 1.453(16) . ?
C206 C207 1.50(2) . ?
C206 F23 1.34(2) . ?
C207 F24 1.28(2) . ?
C208 C209 1.481(17) . ?
C209 C210 1.318(18) . ?
C209 C214 1.427(18) . ?
C210 C211 1.354(16) . ?
C210 F28 1.347(14) . ?
C211 C212 1.424(17) . ?
C211 F27 1.339(16) . ?
C212 C213 1.331(19) . ?
C213 C214 1.415(17) . ?
C213 F26 1.408(14) . ?
C214 F25 1.314(16) . ?
Zn21 Zn22 3.0293(19) . ?
Zn21 Zn24 3.0130(18) . ?
Zn21 O21M 2.069(10) . yes
Zn21 O21S 2.060(7) . yes
Zn21 O22S 2.139(10) . yes
Zn21 O23S 2.069(7) . yes
Zn21 O31 2.103(8) . yes
Zn21 O44 2.153(7) 1_455 yes
Zn22 Zn23 2.9943(18) . ?
Zn22 O22M 2.106(10) . yes
Zn22 O21S 2.089(9) . yes
Zn22 O22S 2.095(7) . yes
Zn22 O24S 2.099(7) . yes
Zn22 O32 2.091(8) . yes
Zn22 O41 2.066(7) . yes
Zn23 Zn24 3.0041(17) . ?
Zn23 O23M 2.055(10) . yes
Zn23 O21S 2.081(7) . yes
Zn23 O23S 2.094(7) . yes
Zn23 O24S 2.045(10) . yes
Zn23 O33 2.168(7) 1_556 yes
Zn23 O42 2.088(7) . yes
Zn24 O24M 2.072(8) . yes
Zn24 O22S 2.077(7) . yes
Zn24 O23S 2.080(9) . yes
Zn24 O24S 2.071(7) . yes
Zn24 O34 2.149(6) 1_556 yes
Zn24 O43 2.148(7) 1_455 yes
O21M H21M 0.9500 . ?
O21M C21M 1.395(19) . ?
C21M H21A 0.9800 . ?
C21M H21B 0.9800 . ?
C21M H21C 0.9800 . ?
O22M H22M 0.9500 . ?
O22M C22M 1.411(19) . ?
C22M H22A 0.9800 . ?
C22M H22B 0.9800 . ?
C22M H22C 0.9800 . ?
O23M H23M 0.9500 . ?
O23M C23M 1.351(17) . ?
C23M H23A 0.9800 . ?
C23M H23B 0.9800 . ?
C23M H23C 0.9800 . ?
O21S C21S 1.433(14) . ?
C21S H21D 0.9800 . ?
C21S H21E 0.9800 . ?
C21S H21F 0.9800 . ?
O22S C22S 1.388(13) . ?
C22S H22D 0.9800 . ?
C22S H22E 0.9800 . ?
C22S H22F 0.9800 . ?
O23S C23S 1.418(13) . ?
C23S H23D 0.9800 . ?
C23S H23E 0.9800 . ?
C23S H23F 0.9800 . ?
O24S C24S 1.425(14) . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 0.9800 . ?
O31 C301 1.236(16) . ?
O32 C301 1.298(16) . ?
O33 C308 1.279(13) . ?
O34 C308 1.243(13) . ?
C301 C302 1.490(16) . ?
C302 C303 1.41(2) . ?
C302 C307 1.31(2) . ?
C303 C304 1.32(2) . ?
C303 F31 1.352(18) . ?
C304 C305 1.38(2) . ?
C304 F32 1.377(19) . ?
C305 C306 1.33(2) . ?
C305 C312 1.428(16) . ?
C306 C307 1.459(18) . ?
C306 F33 1.318(18) . ?
C307 F34 1.405(19) . ?
C308 C309 1.547(13) . ?
C309 C310 1.335(19) . ?
C309 C314 1.324(18) . ?
C310 C311 1.445(16) . ?
C310 F35 1.330(16) . ?
C311 C312 1.38(2) . ?
C311 F36 1.350(16) . ?
C312 C313 1.328(19) . ?
C313 C314 1.422(18) . ?
C313 F37 1.305(15) . ?
C314 F38 1.354(16) . ?
O41 C401 1.246(16) . ?
O42 C401 1.274(16) . ?
O43 C408 1.198(15) . ?
O44 C408 1.320(15) . ?
C401 C402 1.547(10) . ?
C402 C403 1.368(18) . ?
C402 C407 1.457(18) . ?
C403 C404 1.307(17) . ?
C403 F41 1.389(16) . ?
C404 C405 1.430(19) . ?
C404 F42 1.347(16) . ?
C405 C406 1.31(2) . ?
C405 C412 1.539(16) . ?
C406 C407 1.370(18) . ?
C406 F43 1.331(15) . ?
C407 F44 1.323(16) . ?
C408 C409 1.493(14) . ?
C409 C410 1.389(18) . ?
C409 C414 1.388(17) . ?
C410 C411 1.399(16) . ?
C410 F45 1.345(17) . ?
C411 C412 1.31(2) . ?
C411 F46 1.349(15) . ?
C412 C413 1.406(19) . ?
C413 C414 1.358(16) . ?
C413 F47 1.386(15) . ?
C414 F48 1.325(14) . ?

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
Zn14 Zn11 Zn12 64.67(5) . . ?
O11M Zn11 Zn12 136.5(3) . . ?
O11M Zn11 Zn14 144.0(3) . . ?
O11M Zn11 O11S 172.2(4) . . ?
O11M Zn11 O14S 101.2(4) . . ?
O11M Zn11 O11 84.3(4) . . ?
O11M Zn11 O24 91.1(4) . 1_455 ?
O11S Zn11 Zn12 43.3(2) . . ?
O11S Zn11 Zn14 43.5(2) . . ?
O11S Zn11 O11 88.1(3) . . ?
O11S Zn11 O24 88.5(3) . 1_455 ?
O12S Zn11 Zn12 43.8(3) . . ?
O12S Zn11 Zn14 88.0(2) . . ?
O12S Zn11 O11M 95.8(4) . . ?
O12S Zn11 O11S 86.1(3) . . ?
O12S Zn11 O14S 79.4(3) . . ?
O12S Zn11 O11 90.8(3) . . ?
O12S Zn11 O24 167.6(3) . 1_455 ?
O14S Zn11 Zn12 87.8(2) . . ?
O14S Zn11 Zn14 44.3(2) . . ?
O14S Zn11 O11S 86.6(3) . . ?
O14S Zn11 O11 169.1(3) . . ?
O14S Zn11 O24 89.2(3) . 1_455 ?
O11 Zn11 Zn12 81.8(2) . . ?
O11 Zn11 Zn14 131.6(3) . . ?
O11 Zn11 O24 100.2(3) . 1_455 ?
O24 Zn11 Zn12 131.9(3) 1_455 . ?
O24 Zn11 Zn14 80.4(2) 1_455 . ?
Zn11 Zn12 Zn13 63.87(5) . . ?
O12M Zn12 Zn11 143.2(3) . . ?
O12M Zn12 Zn13 142.0(3) . . ?
O12M Zn12 O11S 102.6(4) . . ?
O12M Zn12 O12S 169.9(4) . . ?
O12M Zn12 O13S 101.4(4) . . ?
O12M Zn12 O12 88.4(4) . . ?
O12M Zn12 O21 85.5(4) . . ?
O11S Zn12 Zn11 43.5(3) . . ?
O11S Zn12 Zn13 86.9(2) . . ?
O11S Zn12 O12S 85.3(3) . . ?
O11S Zn12 O13S 78.7(3) . . ?
O11S Zn12 O12 88.1(3) . . ?
O11S Zn12 O21 166.0(3) . . ?
O12S Zn12 Zn11 42.79(19) . . ?
O12S Zn12 Zn13 43.6(2) . . ?
O12S Zn12 O13S 86.2(3) . . ?
O12S Zn12 O12 85.6(4) . . ?
O12S Zn12 O21 88.0(4) . . ?
O13S Zn12 Zn11 87.1(2) . . ?
O13S Zn12 Zn13 43.8(2) . . ?
O13S Zn12 O12 165.0(3) . . ?
O13S Zn12 O21 88.6(3) . . ?
O12 Zn12 Zn11 78.3(3) . . ?
O12 Zn12 Zn13 129.1(3) . . ?
O21 Zn12 Zn11 130.8(3) . . ?
O21 Zn12 Zn13 79.9(3) . . ?
O21 Zn12 O12 103.6(3) . . ?
Zn12 Zn13 Zn14 64.09(4) . . ?
O13M Zn13 Zn12 143.6(3) . . ?
O13M Zn13 Zn14 140.0(3) . . ?
O13M Zn13 O12S 102.6(4) . . ?
O13M Zn13 O13S 170.0(4) . . ?
O13M Zn13 O14S 99.6(4) . . ?
O13M Zn13 O14 85.5(4) . 1_554 ?
O13M Zn13 O22 88.8(4) . . ?
O12S Zn13 Zn12 43.5(3) . . ?
O12S Zn13 Zn14 86.4(2) . . ?
O12S Zn13 O13S 86.4(3) . . ?
O12S Zn13 O14 166.6(3) . 1_554 ?
O13S Zn13 Zn12 44.04(19) . . ?
O13S Zn13 Zn14 43.7(2) . . ?
O13S Zn13 O14 86.5(4) . 1_554 ?
O14S Zn13 Zn12 87.1(2) . . ?
O14S Zn13 Zn14 43.6(2) . . ?
O14S Zn13 O12S 78.1(3) . . ?
O14S Zn13 O13S 86.4(3) . . ?
O14S Zn13 O14 90.2(3) . 1_554 ?
O14S Zn13 O22 167.5(3) . . ?
O14 Zn13 Zn12 130.5(3) 1_554 . ?
O14 Zn13 Zn14 80.6(2) 1_554 . ?
O22 Zn13 Zn12 80.7(3) . . ?
O22 Zn13 Zn14 130.4(3) . . ?
O22 Zn13 O12S 91.1(3) . . ?
O22 Zn13 O13S 86.7(3) . . ?
O22 Zn13 O14 99.8(3) . 1_554 ?
Zn11 Zn14 Zn13 64.06(4) . . ?
O14M Zn14 Zn11 139.5(3) . . ?
O14M Zn14 Zn13 143.6(3) . . ?
O14M Zn14 O11S 98.9(4) . . ?
O14M Zn14 O13S 101.8(4) . . ?
O14M Zn14 O14S 171.4(3) . . ?
O14M Zn14 O13 89.8(4) . 1_554 ?
O14M Zn14 O23 85.6(4) . 1_455 ?
O11S Zn14 Zn11 43.9(3) . . ?
O11S Zn14 Zn13 86.9(2) . . ?
O11S Zn14 O13S 79.1(3) . . ?
O11S Zn14 O14S 86.1(3) . . ?
O11S Zn14 O13 165.6(3) . 1_554 ?
O11S Zn14 O23 90.0(3) . 1_455 ?
O13S Zn14 Zn11 87.8(2) . . ?
O13S Zn14 Zn13 43.7(3) . . ?
O13S Zn14 O13 87.9(3) . 1_554 ?
O13S Zn14 O23 167.6(3) . 1_455 ?
O14S Zn14 Zn11 43.4(2) . . ?
O14S Zn14 Zn13 43.2(2) . . ?
O14S Zn14 O13S 86.0(3) . . ?
O14S Zn14 O13 86.8(3) . 1_554 ?
O14S Zn14 O23 87.4(3) . 1_455 ?
O13 Zn14 Zn11 130.1(3) 1_554 . ?
O13 Zn14 Zn13 79.3(2) 1_554 . ?
O23 Zn14 Zn11 80.2(2) 1_455 . ?
O23 Zn14 Zn13 130.6(3) 1_455 . ?
O23 Zn14 O13 102.2(3) 1_455 1_554 ?
Zn11 O11M H11M 113.4 . . ?
C11M O11M Zn11 133.2(9) . . ?
C11M O11M H11M 113.4 . . ?
O11M C11M H11A 109.5 . . ?
O11M C11M H11B 109.5 . . ?
O11M C11M H11C 109.5 . . ?
H11A C11M H11B 109.5 . . ?
H11A C11M H11C 109.5 . . ?
H11B C11M H11C 109.5 . . ?
Zn12 O12M H12M 124.9 . . ?
C12M O12M Zn12 110.2(12) . . ?
C12M O12M H12M 124.9 . . ?
O12M C12M H12A 109.5 . . ?
O12M C12M H12B 109.5 . . ?
O12M C12M H12C 109.5 . . ?
H12A C12M H12B 109.5 . . ?
H12A C12M H12C 109.5 . . ?
H12B C12M H12C 109.5 . . ?
Zn13 O13M H13M 117.6 . . ?
C13M O13M Zn13 124.8(13) . . ?
C13M O13M H13M 117.6 . . ?
O13M C13M H13A 109.5 . . ?
O13M C13M H13B 109.5 . . ?
O13M C13M H13C 109.5 . . ?
H13A C13M H13B 109.5 . . ?
H13A C13M H13C 109.5 . . ?
H13B C13M H13C 109.5 . . ?
Zn14 O14M H14M 117.9 . . ?
C14M O14M Zn14 124.3(11) . . ?
C14M O14M H14M 117.9 . . ?
C15M O14M Zn14 133(2) . . ?
O14M C14M H14A 109.5 . . ?
O14M C14M H14B 109.5 . . ?
O14M C14M H14C 109.5 . . ?
H14A C14M H14B 109.5 . . ?
H14A C14M H14C 109.5 . . ?
H14B C14M H14C 109.5 . . ?
O14M C15M H15A 109.5 . . ?
O14M C15M H15B 109.5 . . ?
O14M C15M H15C 109.5 . . ?
H15A C15M H15B 109.5 . . ?
H15A C15M H15C 109.5 . . ?
H15B C15M H15C 109.5 . . ?
Zn12 O11S Zn11 93.1(3) . . ?
Zn14 O11S Zn11 92.6(4) . . ?
Zn14 O11S Zn12 102.1(3) . . ?
C11S O11S Zn11 119.3(9) . . ?
C11S O11S Zn12 123.1(8) . . ?
C11S O11S Zn14 119.8(8) . . ?
O11S C11S H11D 109.5 . . ?
O11S C11S H11E 109.5 . . ?
O11S C11S H11F 109.5 . . ?
H11D C11S H11E 109.5 . . ?
H11D C11S H11F 109.5 . . ?
H11E C11S H11F 109.5 . . ?
Zn11 O12S Zn12 93.4(3) . . ?
Zn11 O12S Zn13 101.0(3) . . ?
Zn12 O12S Zn13 92.9(3) . . ?
C12S O12S Zn11 119.2(7) . . ?
C12S O12S Zn12 121.3(8) . . ?
C12S O12S Zn13 122.5(8) . . ?
O12S C12S H12D 109.5 . . ?
O12S C12S H12E 109.5 . . ?
O12S C12S H12F 109.5 . . ?
H12D C12S H12E 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
Zn13 O13S Zn12 92.2(3) . . ?
Zn14 O13S Zn12 99.8(3) . . ?
Zn14 O13S Zn13 92.6(3) . . ?
C13S O13S Zn12 123.7(7) . . ?
C13S O13S Zn13 118.5(8) . . ?
C13S O13S Zn14 122.4(7) . . ?
O13S C13S H13D 109.5 . . ?
O13S C13S H13E 109.5 . . ?
O13S C13S H13F 109.5 . . ?
H13D C13S H13E 109.5 . . ?
H13D C13S H13F 109.5 . . ?
H13E C13S H13F 109.5 . . ?
Zn11 O14S Zn13 101.2(3) . . ?
Zn11 O14S Zn14 92.3(3) . . ?
Zn13 O14S Zn14 93.2(3) . . ?
C14S O14S Zn11 121.6(7) . . ?
C14S O14S Zn13 123.9(7) . . ?
C14S O14S Zn14 117.2(8) . . ?
O14S C14S H14D 109.5 . . ?
O14S C14S H14E 109.5 . . ?
O14S C14S H14F 109.5 . . ?
H14D C14S H14E 109.5 . . ?
H14D C14S H14F 109.5 . . ?
H14E C14S H14F 109.5 . . ?
C101 O11 Zn11 122.3(7) . . ?
C101 O12 Zn12 126.2(7) . . ?
C108 O13 Zn14 126.6(7) . 1_556 ?
C108 O14 Zn13 125.4(7) . 1_556 ?
O11 C101 C102 116.0(10) . . ?
O12 C101 O11 130.8(9) . . ?
O12 C101 C102 113.0(10) . . ?
C103 C102 C101 120.8(10) . . ?
C103 C102 C107 119.4(9) . . ?
C107 C102 C101 119.6(10) . . ?
C104 C103 C102 119.9(10) . . ?
F11 C103 C102 122.3(10) . . ?
F11 C103 C104 117.8(10) . . ?
C103 C104 C105 122.8(10) . . ?
F12 C104 C103 120.3(10) . . ?
F12 C104 C105 116.1(9) . . ?
C106 C105 C104 114.4(10) . . ?
C106 C105 C112 123.4(11) . . ?
C112 C105 C104 121.9(11) . . ?
C107 C106 C105 120.4(10) . . ?
F13 C106 C105 118.2(10) . . ?
F13 C106 C107 121.4(11) . . ?
C102 C107 C106 122.8(10) . . ?
F14 C107 C102 121.6(10) . . ?
F14 C107 C106 115.6(9) . . ?
O13 C108 C109 115.1(10) . . ?
O14 C108 O13 127.7(10) . . ?
O14 C108 C109 117.0(10) . . ?
C110 C109 C108 119.2(11) . . ?
C114 C109 C108 124.3(11) . . ?
C114 C109 C110 116.5(10) . . ?
C111 C110 C109 121.8(12) . . ?
F15 C110 C109 118.6(11) . . ?
F15 C110 C111 119.5(11) . . ?
C112 C111 C110 120.1(12) . . ?
F16 C111 C110 119.6(11) . . ?
F16 C111 C112 120.3(10) . . ?
C111 C112 C105 122.3(11) . . ?
C111 C112 C113 119.2(11) . . ?
C113 C112 C105 118.6(11) . . ?
C112 C113 C114 119.6(12) . . ?
F17 C113 C112 122.5(11) . . ?
F17 C113 C114 117.5(11) . . ?
C109 C114 C113 122.3(11) . . ?
C109 C114 F18 118.8(10) . . ?
F18 C114 C113 118.0(11) . . ?
C201 O21 Zn12 125.9(9) . . ?
C201 O22 Zn13 123.8(7) . . ?
C208 O23 Zn14 126.7(7) . 1_655 ?
C208 O24 Zn11 125.7(8) . 1_655 ?
O21 C201 O22 129.5(11) . . ?
O21 C201 C202 120.4(13) . . ?
O22 C201 C202 110.0(12) . . ?
C203 C202 C201 120.2(12) . . ?
C207 C202 C201 122.9(14) . . ?
C207 C202 C203 115.7(14) . . ?
C204 C203 C202 120.7(14) . . ?
C204 C203 F21 115.4(16) . . ?
F21 C203 C202 122.2(13) . . ?
C203 C204 C205 122.1(15) . . ?
C203 C204 F22 121.0(15) . . ?
C205 C204 F22 116.0(12) . . ?
C204 C205 C212 123.1(13) . . ?
C206 C205 C204 117.3(13) . . ?
C206 C205 C212 119.5(14) . . ?
C205 C206 C207 121.1(16) . . ?
C205 C206 F23 125.3(17) . . ?
F23 C206 C207 112.8(16) . . ?
C202 C207 C206 119.0(17) . . ?
F24 C207 C202 119.9(15) . . ?
F24 C207 C206 118.2(17) . . ?
O23 C208 C209 114.5(10) . . ?
O24 C208 O23 126.5(11) . . ?
O24 C208 C209 119.0(11) . . ?
C210 C209 C208 125.3(11) . . ?
C210 C209 C214 115.7(11) . . ?
C214 C209 C208 118.9(11) . . ?
C209 C210 C211 126.1(12) . . ?
C209 C210 F28 117.9(11) . . ?
F28 C210 C211 116.0(11) . . ?
C210 C211 C212 121.0(12) . . ?
F27 C211 C210 122.1(12) . . ?
F27 C211 C212 116.8(10) . . ?
C211 C212 C205 123.8(13) . . ?
C213 C212 C205 122.9(12) . . ?
C213 C212 C211 113.3(10) . . ?
C212 C213 C214 126.5(12) . . ?
C212 C213 F26 119.3(11) . . ?
F26 C213 C214 114.1(11) . . ?
C213 C214 C209 117.3(12) . . ?
F25 C214 C209 121.2(10) . . ?
F25 C214 C213 121.4(11) . . ?
Zn24 Zn21 Zn22 64.17(4) . . ?
O21M Zn21 Zn22 144.3(3) . . ?
O21M Zn21 Zn24 140.2(3) . . ?
O21M Zn21 O22S 169.4(3) . . ?
O21M Zn21 O31 88.7(4) . . ?
O21M Zn21 O44 84.6(4) . 1_455 ?
O21S Zn21 Zn22 43.5(3) . . ?
O21S Zn21 Zn24 87.3(2) . . ?
O21S Zn21 O21M 103.2(4) . . ?
O21S Zn21 O22S 86.2(3) . . ?
O21S Zn21 O23S 79.2(3) . . ?
O21S Zn21 O31 88.2(3) . . ?
O21S Zn21 O44 166.4(3) . 1_455 ?
O22S Zn21 Zn22 43.73(19) . . ?
O22S Zn21 Zn24 43.57(19) . . ?
O22S Zn21 O44 87.1(3) . 1_455 ?
O23S Zn21 Zn22 87.2(2) . . ?
O23S Zn21 Zn24 43.6(3) . . ?
O23S Zn21 O21M 100.1(4) . . ?
O23S Zn21 O22S 86.2(3) . . ?
O23S Zn21 O31 166.0(3) . . ?
O23S Zn21 O44 88.6(3) . 1_455 ?
O31 Zn21 Zn22 79.3(3) . . ?
O31 Zn21 Zn24 130.4(3) . . ?
O31 Zn21 O22S 86.9(3) . . ?
O31 Zn21 O44 103.2(3) . 1_455 ?
O44 Zn21 Zn22 130.8(3) 1_455 . ?
O44 Zn21 Zn24 79.7(2) 1_455 . ?
Zn23 Zn22 Zn21 64.31(4) . . ?
O22M Zn22 Zn21 140.4(3) . . ?
O22M Zn22 Zn23 139.0(3) . . ?
O21S Zn22 Zn21 42.7(2) . . ?
O21S Zn22 Zn23 44.00(19) . . ?
O21S Zn22 O22M 174.9(4) . . ?
O21S Zn22 O22S 86.6(3) . . ?
O21S Zn22 O24S 85.7(3) . . ?
O21S Zn22 O32 86.7(3) . . ?
O22S Zn22 Zn21 44.9(3) . . ?
O22S Zn22 Zn23 88.1(2) . . ?
O22S Zn22 O22M 97.3(4) . . ?
O22S Zn22 O24S 78.6(3) . . ?
O24S Zn22 Zn21 86.7(2) . . ?
O24S Zn22 Zn23 43.0(3) . . ?
O24S Zn22 O22M 98.1(4) . . ?
O32 Zn22 Zn21 79.7(3) . . ?
O32 Zn22 Zn23 130.7(3) . . ?
O32 Zn22 O22M 90.1(4) . . ?
O32 Zn22 O22S 89.0(3) . . ?
O32 Zn22 O24S 165.9(3) . . ?
O41 Zn22 Zn21 130.9(3) . . ?
O41 Zn22 Zn23 80.5(3) . . ?
O41 Zn22 O22M 88.5(4) . . ?
O41 Zn22 O21S 88.2(4) . . ?
O41 Zn22 O22S 167.8(3) . . ?
O41 Zn22 O24S 90.0(3) . . ?
O41 Zn22 O32 101.8(3) . . ?
Zn22 Zn23 Zn24 64.69(4) . . ?
O23M Zn23 Zn22 139.4(3) . . ?
O23M Zn23 Zn24 142.0(3) . . ?
O23M Zn23 O21S 98.3(4) . . ?
O23M Zn23 O23S 100.4(4) . . ?
O23M Zn23 O33 88.7(4) . 1_556 ?
O23M Zn23 O42 85.8(4) . . ?
O21S Zn23 Zn22 44.2(3) . . ?
O21S Zn23 Zn24 87.2(2) . . ?
O21S Zn23 O23S 78.2(3) . . ?
O21S Zn23 O33 165.7(3) . 1_556 ?
O21S Zn23 O42 89.7(3) . . ?
O23S Zn23 Zn22 87.7(2) . . ?
O23S Zn23 Zn24 43.8(3) . . ?
O23S Zn23 O33 88.3(3) . 1_556 ?
O24S Zn23 Zn22 44.5(2) . . ?
O24S Zn23 Zn24 43.48(19) . . ?
O24S Zn23 O23M 172.0(3) . . ?
O24S Zn23 O21S 87.4(3) . . ?
O24S Zn23 O23S 86.3(3) . . ?
O24S Zn23 O33 87.1(3) . 1_556 ?
O24S Zn23 O42 88.5(3) . . ?
O33 Zn23 Zn22 131.5(2) 1_556 . ?
O33 Zn23 Zn24 79.7(2) 1_556 . ?
O42 Zn23 Zn22 80.3(3) . . ?
O42 Zn23 Zn24 132.0(3) . . ?
O42 Zn23 O23S 167.0(3) . . ?
O42 Zn23 O33 103.4(3) . 1_556 ?
Zn23 Zn24 Zn21 64.39(4) . . ?
O24M Zn24 Zn21 140.6(2) . . ?
O24M Zn24 Zn23 142.8(2) . . ?
O24M Zn24 O22S 98.6(3) . . ?
O24M Zn24 O23S 170.4(3) . . ?
O24M Zn24 O34 86.8(3) . 1_556 ?
O24M Zn24 O43 85.8(3) . 1_455 ?
O22S Zn24 Zn21 45.2(3) . . ?
O22S Zn24 Zn23 88.2(2) . . ?
O22S Zn24 O23S 87.5(3) . . ?
O22S Zn24 O34 168.1(3) . 1_556 ?
O22S Zn24 O43 89.5(3) . 1_455 ?
O23S Zn24 Zn21 43.28(19) . . ?
O23S Zn24 Zn23 44.16(19) . . ?
O23S Zn24 O34 88.6(3) . 1_556 ?
O23S Zn24 O43 86.9(3) . 1_455 ?
O24S Zn24 Zn21 87.6(2) . . ?
O24S Zn24 Zn23 42.8(3) . . ?
O24S Zn24 O24M 102.3(3) . . ?
O24S Zn24 O22S 79.7(3) . . ?
O24S Zn24 O23S 86.0(3) . . ?
O24S Zn24 O34 88.9(3) . 1_556 ?
O24S Zn24 O43 167.3(3) . 1_455 ?
O34 Zn24 Zn21 131.9(2) 1_556 . ?
O34 Zn24 Zn23 81.2(2) 1_556 . ?
O43 Zn24 Zn21 80.0(3) 1_455 . ?
O43 Zn24 Zn23 131.0(3) 1_455 . ?
O43 Zn24 O34 101.5(3) 1_455 1_556 ?
Zn21 O21M H21M 115.8 . . ?
C21M O21M Zn21 128.4(11) . . ?
C21M O21M H21M 115.8 . . ?
O21M C21M H21A 109.5 . . ?
O21M C21M H21B 109.5 . . ?
O21M C21M H21C 109.5 . . ?
H21A C21M H21B 109.5 . . ?
H21A C21M H21C 109.5 . . ?
H21B C21M H21C 109.5 . . ?
Zn22 O22M H22M 118.6 . . ?
C22M O22M Zn22 122.7(11) . . ?
C22M O22M H22M 118.6 . . ?
O22M C22M H22A 109.5 . . ?
O22M C22M H22B 109.5 . . ?
O22M C22M H22C 109.5 . . ?
H22A C22M H22B 109.5 . . ?
H22A C22M H22C 109.5 . . ?
H22B C22M H22C 109.5 . . ?
Zn23 O23M H23M 116.2 . . ?
C23M O23M Zn23 127.5(8) . . ?
C23M O23M H23M 116.2 . . ?
O23M C23M H23A 109.5 . . ?
O23M C23M H23B 109.5 . . ?
O23M C23M H23C 109.5 . . ?
H23A C23M H23B 109.5 . . ?
H23A C23M H23C 109.5 . . ?
H23B C23M H23C 109.5 . . ?
Zn21 O21S Zn22 93.8(3) . . ?
Zn21 O21S Zn23 101.5(3) . . ?
Zn23 O21S Zn22 91.8(3) . . ?
C21S O21S Zn21 121.6(7) . . ?
C21S O21S Zn22 122.9(7) . . ?
C21S O21S Zn23 118.8(6) . . ?
O21S C21S H21D 109.5 . . ?
O21S C21S H21E 109.5 . . ?
O21S C21S H21F 109.5 . . ?
H21D C21S H21E 109.5 . . ?
H21D C21S H21F 109.5 . . ?
H21E C21S H21F 109.5 . . ?
Zn22 O22S Zn21 91.4(3) . . ?
Zn24 O22S Zn21 91.2(3) . . ?
Zn24 O22S Zn22 100.6(3) . . ?
C22S O22S Zn21 116.7(8) . . ?
C22S O22S Zn22 122.4(7) . . ?
C22S O22S Zn24 125.7(7) . . ?
O22S C22S H22D 109.5 . . ?
O22S C22S H22E 109.5 . . ?
O22S C22S H22F 109.5 . . ?
H22D C22S H22E 109.5 . . ?
H22D C22S H22F 109.5 . . ?
H22E C22S H22F 109.5 . . ?
Zn21 O23S Zn23 100.7(3) . . ?
Zn21 O23S Zn24 93.1(3) . . ?
Zn24 O23S Zn23 92.0(3) . . ?
C23S O23S Zn21 122.8(7) . . ?
C23S O23S Zn23 121.9(6) . . ?
C23S O23S Zn24 118.9(7) . . ?
O23S C23S H23D 109.5 . . ?
O23S C23S H23E 109.5 . . ?
O23S C23S H23F 109.5 . . ?
H23D C23S H23E 109.5 . . ?
H23D C23S H23F 109.5 . . ?
H23E C23S H23F 109.5 . . ?
Zn23 O24S Zn22 92.5(3) . . ?
Zn23 O24S Zn24 93.7(4) . . ?
Zn24 O24S Zn22 100.6(3) . . ?
C24S O24S Zn22 119.5(7) . . ?
C24S O24S Zn23 122.1(7) . . ?
C24S O24S Zn24 121.8(6) . . ?
O24S C24S H24A 109.5 . . ?
O24S C24S H24B 109.5 . . ?
O24S C24S H24C 109.5 . . ?
H24A C24S H24B 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 109.5 . . ?
C301 O31 Zn21 127.6(8) . . ?
C301 O32 Zn22 126.4(7) . . ?
C308 O33 Zn23 124.4(6) . 1_554 ?
C308 O34 Zn24 124.1(7) . 1_554 ?
O31 C301 O32 126.8(10) . . ?
O31 C301 C302 117.7(12) . . ?
O32 C301 C302 115.5(12) . . ?
C303 C302 C301 124.2(12) . . ?
C307 C302 C301 122.5(12) . . ?
C307 C302 C303 113.2(12) . . ?
C304 C303 C302 120.9(13) . . ?
C304 C303 F31 121.3(14) . . ?
F31 C303 C302 117.1(12) . . ?
C303 C304 C305 126.1(13) . . ?
C303 C304 F32 118.6(14) . . ?
F32 C304 C305 114.4(13) . . ?
C304 C305 C312 125.1(12) . . ?
C306 C305 C304 115.0(11) . . ?
C306 C305 C312 119.5(12) . . ?
C305 C306 C307 118.0(14) . . ?
F33 C306 C305 123.9(12) . . ?
F33 C306 C307 117.8(13) . . ?
C302 C307 C306 126.3(14) . . ?
C302 C307 F34 120.7(12) . . ?
F34 C307 C306 112.7(14) . . ?
O33 C308 C309 115.3(9) . . ?
O34 C308 O33 130.5(9) . . ?
O34 C308 C309 114.0(9) . . ?
C310 C309 C308 122.0(11) . . ?
C314 C309 C308 119.9(11) . . ?
C314 C309 C310 118.2(11) . . ?
C309 C310 C311 119.5(12) . . ?
F35 C310 C309 123.4(11) . . ?
F35 C310 C311 117.1(12) . . ?
C312 C311 C310 122.4(12) . . ?
F36 C311 C310 115.5(12) . . ?
F36 C311 C312 121.3(11) . . ?
C311 C312 C305 119.9(13) . . ?
C313 C312 C305 124.8(13) . . ?
C313 C312 C311 115.3(11) . . ?
C312 C313 C314 122.0(12) . . ?
F37 C313 C312 119.1(11) . . ?
F37 C313 C314 118.6(12) . . ?
C309 C314 C313 122.5(12) . . ?
C309 C314 F38 122.0(12) . . ?
F38 C314 C313 115.5(11) . . ?
C401 O41 Zn22 124.2(7) . . ?
C401 O42 Zn23 122.9(7) . . ?
C408 O43 Zn24 127.5(8) . 1_655 ?
C408 O44 Zn21 125.0(7) . 1_655 ?
O41 C401 O42 132.0(9) . . ?
O41 C401 C402 115.3(11) . . ?
O42 C401 C402 112.5(11) . . ?
C403 C402 C401 126.0(11) . . ?
C403 C402 C407 115.0(10) . . ?
C407 C402 C401 118.9(11) . . ?
C402 C403 F41 115.3(10) . . ?
C404 C403 C402 124.9(13) . . ?
C404 C403 F41 119.7(13) . . ?
C403 C404 C405 119.7(13) . . ?
C403 C404 F42 119.4(12) . . ?
F42 C404 C405 120.5(10) . . ?
C404 C405 C412 121.1(13) . . ?
C406 C405 C404 117.9(10) . . ?
C406 C405 C412 121.0(13) . . ?
C405 C406 C407 123.6(13) . . ?
C405 C406 F43 117.3(11) . . ?
F43 C406 C407 118.7(13) . . ?
C406 C407 C402 118.6(12) . . ?
F44 C407 C402 119.9(11) . . ?
F44 C407 C406 121.4(12) . . ?
O43 C408 O44 127.5(9) . . ?
O43 C408 C409 117.9(11) . . ?
O44 C408 C409 114.5(10) . . ?
C410 C409 C408 120.8(11) . . ?
C414 C409 C408 122.2(11) . . ?
C414 C409 C410 116.8(11) . . ?
C409 C410 C411 121.2(13) . . ?
F45 C410 C409 118.3(10) . . ?
F45 C410 C411 120.2(12) . . ?
C412 C411 C410 121.2(13) . . ?
C412 C411 F46 120.3(11) . . ?
F46 C411 C410 117.8(12) . . ?
C411 C412 C405 121.2(13) . . ?
C411 C412 C413 117.1(11) . . ?
C413 C412 C405 121.2(13) . . ?
C414 C413 C412 122.8(12) . . ?
C414 C413 F47 117.9(11) . . ?
F47 C413 C412 119.3(10) . . ?
C413 C414 C409 119.7(12) . . ?
F48 C414 C409 120.6(10) . . ?
F48 C414 C413 119.8(11) . . ?

_refine_diff_density_max         1.449
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.136



