#------------------------------------------------------------------------------
#$Date: 2021-11-06 19:56:37 +0100 (Sat 06 de Nov de 2021) $
#$Revision: 270392 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/90/7129003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129003
loop_
_publ_author_name
'Lauzon, Samuel'
'Ollevier, Thierry'
_publ_section_title
;
 2,2'-Bipyridine-α,α'-trifluoromethyl-diol ligand: synthesis and
 application in the asymmetric Et₂Zn alkylation of aldehydes.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11025
_journal_page_last               11028
_journal_paper_doi               10.1039/d1cc04556c
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
C14 H14 F6 N2 O4 Zn, 2(C F3 O3 S), 0.04(H2 O)
;
_chemical_formula_sum            'C16 H14.08 F12 N2 O10.04 S2 Zn'
_chemical_formula_weight         752.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc28h4pm
_audit_creation_date             2021-07-20
_audit_creation_method
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-07-28 deposited with the CCDC.	2021-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.993(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4342(4)
_cell_length_b                   12.8734(3)
_cell_length_c                   23.1114(6)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.877
_cell_measurement_theta_min      2.541
_cell_volume                     5174.5(2)
_computing_cell_refinement
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2020) V8.40B; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88969
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.225
_diffrn_reflns_theta_min         1.916
_diffrn_source                   'Microfocus Source'
_diffrn_source_current           0.65
_diffrn_source_power             0.02912
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_diffrn_source_voltage           44.8
_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_T_max  0.3239
_exptl_absorpt_correction_T_min  0.1964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1751 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.6064.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2995
_exptl_crystal_recrystallization_method
;
crystallized by diffusion of Et2O in a MeCN solution
;
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 6773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1666
_refine_ls_number_reflns         20014
_refine_ls_number_restraints     432
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0423P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                16960
_reflns_number_total             20014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04556c2.cif
_cod_data_source_block           olev84
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7129001--7129003.cif.
;
_cod_database_code               7129003
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.705
_shelx_estimated_absorpt_t_max   0.921
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
Zn1B Zn 0.61491(3) 0.24018(5) 0.99908(3) 0.02597(14) Uani 1 1 d D . . . .
F1B F 0.46627(19) 0.2026(3) 0.85211(19) 0.0532(10) Uani 1 1 d . . . . .
F2B F 0.50790(19) 0.0507(3) 0.83349(16) 0.0483(8) Uani 1 1 d . . . . .
F3B F 0.5258(3) 0.1784(4) 0.77561(16) 0.0713(13) Uani 1 1 d . . . . .
F4B F 0.75652(17) 0.3127(3) 1.15352(16) 0.0472(8) Uani 1 1 d . . . . .
F5B F 0.6924(2) 0.4070(3) 1.20963(14) 0.0516(9) Uani 1 1 d . . . . .
F6B F 0.6780(2) 0.2408(3) 1.20816(14) 0.0467(8) Uani 1 1 d . . . . .
O1B O 0.5978(2) 0.1345(3) 0.92137(17) 0.0351(8) Uani 1 1 d D . . . .
H1B H 0.612(4) 0.0690(15) 0.9196(13) 0.053 Uiso 1 1 d D U . . .
O2B O 0.6175(2) 0.2405(3) 1.09660(15) 0.0313(7) Uani 1 1 d . . . . .
O3B O 0.72512(19) 0.1902(3) 1.00682(15) 0.0302(7) Uani 1 1 d . . . . .
H3BA H 0.742548 0.187064 0.973351 0.045 Uiso 1 1 d R U . . .
H3BB H 0.726409 0.127707 1.018873 0.045 Uiso 1 1 d R U . . .
O4B O 0.49846(19) 0.2413(3) 1.00130(16) 0.0318(7) Uani 1 1 d . . . . .
H4BA H 0.479104 0.283187 0.975731 0.048 Uiso 1 1 d R U . . .
H4BB H 0.486224 0.266862 1.033421 0.048 Uiso 1 1 d R U . . .
N1B N 0.6241(2) 0.3312(3) 0.92209(17) 0.0261(8) Uani 1 1 d . . . . .
N2B N 0.6336(2) 0.3956(3) 1.03021(18) 0.0245(8) Uani 1 1 d . . . . .
C1B C 0.6162(3) 0.2924(4) 0.8690(2) 0.0298(10) Uani 1 1 d . . . . .
C2B C 0.6205(3) 0.3544(5) 0.8198(2) 0.0407(13) Uani 1 1 d . . . . .
H2BA H 0.615735 0.325125 0.781951 0.049 Uiso 1 1 calc R U . . .
C3B C 0.6318(4) 0.4599(5) 0.8278(2) 0.0423(13) Uani 1 1 d . . . . .
H3B H 0.634180 0.504238 0.795120 0.051 Uiso 1 1 calc R U . . .
C4B C 0.6398(3) 0.5011(5) 0.8830(2) 0.0353(11) Uani 1 1 d . . . . .
H4B H 0.647916 0.573411 0.889113 0.042 Uiso 1 1 calc R U . . .
C5B C 0.6355(3) 0.4333(4) 0.9294(2) 0.0269(10) Uani 1 1 d . . . . .
C6B C 0.6417(2) 0.4705(4) 0.9905(2) 0.0253(10) Uani 1 1 d . . . . .
C7B C 0.6548(3) 0.5736(4) 1.0059(2) 0.0320(11) Uani 1 1 d . . . . .
H7B H 0.661698 0.624801 0.977091 0.038 Uiso 1 1 calc R U . . .
C8B C 0.6575(3) 0.6000(4) 1.0639(3) 0.0400(13) Uani 1 1 d . . . . .
H8B H 0.665690 0.670136 1.075550 0.048 Uiso 1 1 calc R U . . .
C9B C 0.6482(3) 0.5237(4) 1.1050(2) 0.0349(11) Uani 1 1 d . . . . .
H9B H 0.649772 0.540553 1.145096 0.042 Uiso 1 1 calc R U . . .
C10B C 0.6366(3) 0.4222(4) 1.0865(2) 0.0267(10) Uani 1 1 d . . . . .
C11B C 0.6007(3) 0.1756(5) 0.8654(2) 0.0324(11) Uani 1 1 d D . . . .
H11B H 0.643502 0.141360 0.846016 0.039 Uiso 1 1 calc R U . . .
C12B C 0.5244(3) 0.1517(5) 0.8308(3) 0.0424(13) Uani 1 1 d . . . . .
C13B C 0.6233(3) 0.3339(4) 1.1277(2) 0.0290(10) Uani 1 1 d . . . . .
H13B H 0.573880 0.346320 1.146183 0.035 Uiso 1 1 calc R U . . .
C14B C 0.6880(3) 0.3232(5) 1.1752(2) 0.0372(12) Uani 1 1 d . . . . .
Zn1C Zn 0.38339(3) -0.01255(5) 0.50266(3) 0.02547(14) Uani 1 1 d . . . . .
F1C F 0.24109(17) 0.0500(3) 0.35803(14) 0.0421(8) Uani 1 1 d . . . . .
F2C F 0.3133(2) -0.0236(3) 0.29904(13) 0.0431(8) Uani 1 1 d . . . . .
F3C F 0.2963(2) 0.1421(3) 0.29508(15) 0.0508(9) Uani 1 1 d . . . . .
F4C F 0.52398(18) -0.0492(3) 0.65763(17) 0.0451(8) Uani 1 1 d . . . . .
F5C F 0.4545(2) -0.0820(4) 0.72898(14) 0.0544(10) Uani 1 1 d . . . . .
F6C F 0.48273(18) -0.2035(3) 0.66974(15) 0.0415(7) Uani 1 1 d . . . . .
O1C O 0.3867(2) -0.0152(3) 0.40654(15) 0.0292(7) Uani 1 1 d . . . . .
H1C H 0.408854 -0.059636 0.386972 0.044 Uiso 1 1 calc R U . . .
O2C O 0.3985(2) -0.1185(3) 0.57941(16) 0.0322(8) Uani 1 1 d . . . . .
H2C H 0.384(3) -0.178(5) 0.580(2) 0.024(15) Uiso 1 1 d . . . . .
O3C O 0.49966(19) -0.0136(3) 0.50243(16) 0.0317(8) Uani 1 1 d . . . . .
H3CA H 0.518722 0.029280 0.527597 0.048 Uiso 1 1 d R U . . .
H3CB H 0.513102 0.010058 0.470176 0.048 Uiso 1 1 d R U . . .
O4C O 0.27582(18) -0.0693(3) 0.48866(15) 0.0293(7) Uani 1 1 d . . . . .
H4CA H 0.256308 -0.078833 0.521066 0.044 Uiso 1 1 d R U . . .
H4CB H 0.277766 -0.129914 0.473932 0.044 Uiso 1 1 d R U . . .
N1C N 0.3656(2) 0.1419(3) 0.47062(18) 0.0247(8) Uani 1 1 d . . . . .
N2C N 0.3712(2) 0.0772(3) 0.57864(17) 0.0263(8) Uani 1 1 d . . . . .
C1C C 0.3658(3) 0.1670(4) 0.4147(2) 0.0268(10) Uani 1 1 d . . . . .
C2C C 0.3592(3) 0.2686(4) 0.3954(2) 0.0335(11) Uani 1 1 d . . . . .
H2CA H 0.360446 0.284728 0.355339 0.040 Uiso 1 1 calc R U . . .
C3C C 0.3508(3) 0.3457(4) 0.4358(3) 0.0381(12) Uani 1 1 d . . . . .
H3C H 0.344970 0.415935 0.423619 0.046 Uiso 1 1 calc R U . . .
C4C C 0.3509(3) 0.3214(4) 0.4940(2) 0.0333(11) Uani 1 1 d . . . . .
H4C H 0.345457 0.373919 0.522357 0.040 Uiso 1 1 calc R U . . .
C5C C 0.3591(2) 0.2172(4) 0.5099(2) 0.0267(10) Uani 1 1 d . . . . .
C6C C 0.3622(2) 0.1814(4) 0.5713(2) 0.0269(10) Uani 1 1 d . . . . .
C7C C 0.3580(3) 0.2484(5) 0.6179(2) 0.0340(11) Uani 1 1 d . . . . .
H7C H 0.351667 0.321061 0.612271 0.041 Uiso 1 1 calc R U . . .
C8C C 0.3633(3) 0.2053(5) 0.6731(2) 0.0376(12) Uani 1 1 d . . . . .
H8C H 0.361136 0.249183 0.706023 0.045 Uiso 1 1 calc R U . . .
C9C C 0.3717(3) 0.0995(5) 0.6807(2) 0.0357(12) Uani 1 1 d . . . . .
H9C H 0.373804 0.069500 0.718363 0.043 Uiso 1 1 calc R U . . .
C10C C 0.3771(3) 0.0381(4) 0.6317(2) 0.0285(10) Uani 1 1 d . . . . .
C11C C 0.3759(3) 0.0765(4) 0.3740(2) 0.0301(10) Uani 1 1 d . . . . .
H11C H 0.422312 0.088951 0.351857 0.036 Uiso 1 1 calc R U . . .
C12C C 0.3062(3) 0.0610(5) 0.3314(2) 0.0340(11) Uani 1 1 d . . . . .
C13C C 0.3902(3) -0.0791(4) 0.6355(2) 0.0285(10) Uani 1 1 d . . . . .
H13C H 0.345335 -0.113022 0.652464 0.034 Uiso 1 1 calc R U . . .
C14C C 0.4639(3) -0.1034(5) 0.6731(2) 0.0352(11) Uani 1 1 d . . . . .
Zn1A Zn 0.89280(3) 0.74755(5) 0.97679(3) 0.02342(13) Uani 1 1 d D . . . .
F1A F 1.01868(16) 0.8008(2) 0.85659(13) 0.0336(6) Uani 1 1 d . . . . .
F2A F 0.97910(17) 0.9468(2) 0.81989(13) 0.0338(6) Uani 1 1 d . . . . .
F3A F 0.97073(17) 0.8073(3) 0.76825(13) 0.0365(7) Uani 1 1 d . . . . .
F4A F 0.8021(2) 0.7117(3) 1.13594(18) 0.0581(10) Uani 1 1 d . . . . .
F5A F 0.8554(3) 0.5890(3) 1.18617(16) 0.0623(12) Uani 1 1 d . . . . .
F6A F 0.9051(2) 0.7410(3) 1.19006(14) 0.0485(8) Uani 1 1 d . . . . .
O1A O 0.8726(2) 0.8711(3) 0.89466(15) 0.0287(7) Uani 1 1 d D . . . .
H1A H 0.872(4) 0.9385(11) 0.8906(13) 0.043 Uiso 1 1 d D U . . .
O2A O 0.93448(18) 0.7390(3) 1.07642(14) 0.0274(7) Uani 1 1 d D . . . .
H2A H 0.9739(18) 0.7713(12) 1.0939(14) 0.041 Uiso 1 1 d D U . . .
O3A O 0.79853(17) 0.8146(3) 1.00141(14) 0.0244(6) Uani 1 1 d . . . . .
H3AA H 0.808566 0.876944 1.011569 0.037 Uiso 1 1 d R U . . .
H3AB H 0.765937 0.820228 0.972427 0.037 Uiso 1 1 d R U . . .
O4A O 0.99238(19) 0.8171(3) 0.97688(15) 0.0316(7) Uani 1 1 d G . . . .
H4AA H 1.032031 0.780493 0.985692 0.047 Uiso 1 1 d DG U . . .
H4AB H 0.998690 0.871433 0.997538 0.047 Uiso 1 1 d DG U . . .
N1A N 0.8677(2) 0.6690(3) 0.89805(17) 0.0215(7) Uani 1 1 d . . . . .
N2A N 0.8777(2) 0.5963(3) 1.00647(17) 0.0221(8) Uani 1 1 d . . . . .
C1A C 0.8669(2) 0.7090(4) 0.8449(2) 0.0247(9) Uani 1 1 d . . . . .
C2A C 0.8531(3) 0.6507(4) 0.7955(2) 0.0276(10) Uani 1 1 d . . . . .
H2AA H 0.852110 0.681885 0.758166 0.033 Uiso 1 1 calc R U . . .
C3A C 0.8404(3) 0.5444(4) 0.8016(2) 0.0326(11) Uani 1 1 d . . . . .
H3A H 0.832192 0.501497 0.768290 0.039 Uiso 1 1 calc R U . . .
C4A C 0.8399(3) 0.5019(4) 0.8565(2) 0.0284(10) Uani 1 1 d . . . . .
H4A H 0.830570 0.429894 0.861500 0.034 Uiso 1 1 calc R U . . .
C5A C 0.8532(2) 0.5662(4) 0.9041(2) 0.0236(9) Uani 1 1 d . . . . .
C6A C 0.8527(2) 0.5278(4) 0.9649(2) 0.0249(9) Uani 1 1 d . . . . .
C7A C 0.8292(2) 0.4288(4) 0.9789(2) 0.0259(9) Uani 1 1 d . . . . .
H7A H 0.811239 0.381559 0.949365 0.031 Uiso 1 1 calc R U . . .
C8A C 0.8324(3) 0.4000(4) 1.0365(2) 0.0289(10) Uani 1 1 d . . . . .
H8A H 0.815152 0.333057 1.047028 0.035 Uiso 1 1 calc R U . . .
C9A C 0.8607(3) 0.4686(4) 1.0791(2) 0.0273(10) Uani 1 1 d . . . . .
H9A H 0.864611 0.449026 1.118816 0.033 Uiso 1 1 calc R U . . .
C10A C 0.8834(2) 0.5677(4) 1.0617(2) 0.0240(9) Uani 1 1 d . . . . .
C11A C 0.8825(3) 0.8253(4) 0.8409(2) 0.0265(10) Uani 1 1 d D . . . .
H11A H 0.844324 0.856247 0.811459 0.032 Uiso 1 1 calc R U . . .
C12A C 0.9641(3) 0.8446(4) 0.8213(2) 0.0266(9) Uani 1 1 d . . . . .
C13A C 0.9195(3) 0.6457(4) 1.1049(2) 0.0276(10) Uani 1 1 d D . . . .
H13A H 0.969337 0.616627 1.121776 0.033 Uiso 1 1 calc DR U . . .
C14A C 0.8692(3) 0.6713(5) 1.1543(3) 0.0405(13) Uani 1 1 d . . . . .
Zn1D Zn 0.88782(3) -0.00436(5) 0.47970(3) 0.02473(14) Uani 1 1 d D . . . .
F1D F 1.00948(18) 0.0434(3) 0.35640(14) 0.0385(7) Uani 1 1 d . . . . .
F2D F 0.9747(2) 0.1933(3) 0.32335(15) 0.0433(8) Uani 1 1 d . . . . .
F3D F 0.9593(2) 0.0569(3) 0.26956(14) 0.0492(9) Uani 1 1 d . . . . .
F4D F 0.78907(17) -0.0434(3) 0.62934(14) 0.0415(7) Uani 1 1 d . . . . .
F5D F 0.83396(19) -0.1703(3) 0.68207(13) 0.0397(7) Uani 1 1 d . . . . .
F6D F 0.8831(2) -0.0176(3) 0.69277(13) 0.0415(7) Uani 1 1 d . . . . .
O1D O 0.8683(2) 0.1215(3) 0.39903(16) 0.0339(8) Uani 1 1 d D . . . .
H1D H 0.880(4) 0.1878(14) 0.3957(13) 0.051 Uiso 1 1 d D U . . .
O2D O 0.92714(18) -0.0129(3) 0.58090(15) 0.0282(7) Uani 1 1 d D . . . .
H2D H 0.9693(17) 0.0169(14) 0.5962(14) 0.042 Uiso 1 1 d D U . . .
O3D O 0.79417(18) 0.0639(3) 0.50436(14) 0.0269(7) Uani 1 1 d . . . . .
H3DA H 0.804400 0.126555 0.513690 0.040 Uiso 1 1 d R U . . .
H3DB H 0.761269 0.068496 0.475575 0.040 Uiso 1 1 d R U . . .
O4D O 0.98810(19) 0.0625(3) 0.48019(16) 0.0342(8) Uani 1 1 d G . . . .
H4DA H 1.025968 0.021326 0.486160 0.051 Uiso 1 1 d DG U . . .
H4DB H 0.996715 0.110931 0.504814 0.051 Uiso 1 1 d DG U . . .
N1D N 0.8614(2) -0.0810(3) 0.40037(18) 0.0267(8) Uani 1 1 d . . . . .
N2D N 0.8736(2) -0.1560(3) 0.50844(17) 0.0233(8) Uani 1 1 d . . . . .
C1D C 0.8570(3) -0.0376(4) 0.3481(2) 0.0302(10) Uani 1 1 d . . . . .
C2D C 0.8370(3) -0.0950(5) 0.2979(2) 0.0353(11) Uani 1 1 d . . . . .
H2DA H 0.832502 -0.062798 0.260811 0.042 Uiso 1 1 calc R U . . .
C3D C 0.8241(3) -0.2003(5) 0.3040(2) 0.0375(12) Uani 1 1 d . . . . .
H3D H 0.811367 -0.241418 0.270621 0.045 Uiso 1 1 calc R U . . .
C4D C 0.8296(3) -0.2461(4) 0.3578(2) 0.0326(11) Uani 1 1 d . . . . .
H4D H 0.821319 -0.318608 0.361983 0.039 Uiso 1 1 calc R U . . .
C5D C 0.8475(3) -0.1833(4) 0.4060(2) 0.0271(10) Uani 1 1 d . . . . .
C6D C 0.8505(2) -0.2244(4) 0.4664(2) 0.0262(10) Uani 1 1 d . . . . .
C7D C 0.8309(3) -0.3257(4) 0.4795(2) 0.0291(10) Uani 1 1 d . . . . .
H7D H 0.812893 -0.372277 0.449631 0.035 Uiso 1 1 calc R U . . .
C8D C 0.8381(3) -0.3576(4) 0.5364(2) 0.0312(11) Uani 1 1 d . . . . .
H8D H 0.825207 -0.426815 0.546266 0.037 Uiso 1 1 calc R U . . .
C9D C 0.8640(3) -0.2887(4) 0.5793(2) 0.0302(10) Uani 1 1 d . . . . .
H9D H 0.870194 -0.310026 0.618713 0.036 Uiso 1 1 calc R U . . .
C10D C 0.8808(2) -0.1870(4) 0.5634(2) 0.0248(9) Uani 1 1 d . . . . .
C11D C 0.8742(3) 0.0770(4) 0.3442(2) 0.0332(11) Uani 1 1 d D . . . .
H11D H 0.835698 0.110134 0.315822 0.040 Uiso 1 1 calc R U . . .
C12D C 0.9557(3) 0.0922(4) 0.3232(2) 0.0345(11) Uani 1 1 d . . . . .
C13D C 0.9109(3) -0.1073(4) 0.6078(2) 0.0269(10) Uani 1 1 d D . . . .
H13D H 0.959397 -0.134473 0.628045 0.032 Uiso 1 1 calc DR U . . .
C14D C 0.8538(3) -0.0842(5) 0.6530(2) 0.0335(11) Uani 1 1 d . . . . .
S1J S 0.57941(10) 0.23911(16) 0.58908(8) 0.0400(4) Uani 0.785(2) 1 d D U P A -1
F1J F 0.6999(3) 0.1232(5) 0.6071(3) 0.0807(18) Uani 0.785(2) 1 d D U P A -1
F2J F 0.6407(4) 0.1586(6) 0.6838(3) 0.0793(17) Uani 0.785(2) 1 d D U P A -1
F3J F 0.7101(3) 0.2732(5) 0.6468(3) 0.0734(16) Uani 0.785(2) 1 d D U P A -1
O1J O 0.5357(3) 0.1452(4) 0.5794(3) 0.0493(13) Uani 0.785(2) 1 d D U P A -1
O2J O 0.6111(4) 0.2819(6) 0.5389(3) 0.0550(16) Uani 0.785(2) 1 d D U P A -1
O3J O 0.5447(3) 0.3154(4) 0.6240(2) 0.0410(11) Uani 0.785(2) 1 d D U P A -1
C1J C 0.6616(5) 0.1959(7) 0.6343(4) 0.0490(10) Uani 0.785(2) 1 d D U P A -1
S1L S 0.6061(4) 0.1816(6) 0.5841(3) 0.0400(4) Uani 0.215(2) 1 d D U P A -2
F1L F 0.6700(11) 0.2478(15) 0.6827(11) 0.0807(18) Uani 0.215(2) 1 d D U P A -2
F2L F 0.6610(12) 0.0824(16) 0.6761(10) 0.0793(17) Uani 0.215(2) 1 d D U P A -2
F3L F 0.7458(9) 0.1624(16) 0.6318(10) 0.0734(16) Uani 0.215(2) 1 d D U P A -2
O1L O 0.5321(10) 0.1924(17) 0.6074(10) 0.0493(13) Uani 0.215(2) 1 d D U P A -2
O2L O 0.6126(12) 0.0833(15) 0.5533(9) 0.0550(16) Uani 0.215(2) 1 d D U P A -2
O3L O 0.6380(12) 0.2629(16) 0.5533(10) 0.0410(11) Uani 0.215(2) 1 d D U P A -2
C1L C 0.6737(11) 0.1675(16) 0.6471(9) 0.0490(10) Uani 0.215(2) 1 d D U P A -2
S1G S 0.41902(8) 0.49658(14) 0.91459(7) 0.0383(4) Uani 0.900(3) 1 d . U P B -1
F1G F 0.2897(2) 0.5211(4) 0.8527(2) 0.0613(12) Uani 0.900(3) 1 d . U P B -1
F2G F 0.2994(3) 0.3774(4) 0.8998(2) 0.0658(13) Uani 0.900(3) 1 d . U P B -1
F3G F 0.3605(3) 0.3990(4) 0.8233(2) 0.0651(13) Uani 0.900(3) 1 d . U P B -1
O1G O 0.3847(3) 0.5457(5) 0.9627(2) 0.0483(12) Uani 0.900(3) 1 d . U P B -1
O2G O 0.4540(3) 0.5681(4) 0.8762(2) 0.0461(11) Uani 0.900(3) 1 d . U P B -1
O3G O 0.4638(3) 0.4048(4) 0.9282(2) 0.0491(12) Uani 0.900(3) 1 d . U P B -1
C1G C 0.3375(4) 0.4455(6) 0.8699(3) 0.0436(9) Uani 0.900(3) 1 d . U P B -1
S1M S 0.3910(8) 0.4359(13) 0.9174(6) 0.0383(4) Uani 0.100(3) 1 d . U P B -2
F1M F 0.325(2) 0.492(3) 0.8180(17) 0.059(6) Uani 0.100(3) 1 d D U P B -2
F2M F 0.337(2) 0.330(3) 0.8284(18) 0.062(8) Uani 0.100(3) 1 d D U P B -2
F3M F 0.252(2) 0.409(3) 0.8690(19) 0.065(7) Uani 0.100(3) 1 d D U P B -2
O1M O 0.383(2) 0.340(4) 0.9469(19) 0.0483(12) Uani 0.100(3) 1 d . U P B -2
O2M O 0.354(3) 0.504(4) 0.951(2) 0.0461(11) Uani 0.100(3) 1 d . U P B -2
O3M O 0.464(3) 0.436(4) 0.897(2) 0.0491(12) Uani 0.100(3) 1 d . U P B -2
C1M C 0.319(3) 0.415(3) 0.851(3) 0.0436(9) Uani 0.100(3) 1 d D U P B -2
S1I S 0.90110(7) 0.05644(10) 1.04900(5) 0.0284(2) Uani 1 1 d . . . . .
F1I F 0.8936(2) -0.0419(3) 1.14730(15) 0.0486(9) Uani 1 1 d . . . . .
F2I F 0.86014(19) 0.1188(3) 1.14979(16) 0.0487(9) Uani 1 1 d . . . . .
F3I F 0.97934(17) 0.0789(3) 1.14890(14) 0.0403(7) Uani 1 1 d . . . . .
O1I O 0.8255(2) 0.0139(3) 1.03398(17) 0.0344(8) Uani 1 1 d . . . . .
O2I O 0.9646(2) -0.0068(3) 1.03409(17) 0.0410(9) Uani 1 1 d . . . . .
O3I O 0.9071(2) 0.1651(3) 1.03532(18) 0.0406(9) Uani 1 1 d . . . . .
C1I C 0.9084(3) 0.0525(4) 1.1283(2) 0.0309(10) Uani 1 1 d . . . . .
S1K S 0.85996(6) 0.18224(9) 0.88124(5) 0.0246(2) Uani 1 1 d . . . . .
F1K F 0.7951(3) 0.1045(4) 0.78590(17) 0.0659(12) Uani 1 1 d . . . . .
F2K F 0.9090(2) 0.1632(3) 0.77832(14) 0.0526(9) Uani 1 1 d . . . . .
F3K F 0.8138(3) 0.2695(4) 0.78298(16) 0.0602(11) Uani 1 1 d . . . . .
O1K O 0.8912(2) 0.0812(3) 0.89557(16) 0.0328(8) Uani 1 1 d . . . . .
O2K O 0.7844(2) 0.2036(3) 0.90053(16) 0.0353(8) Uani 1 1 d . . . . .
O3K O 0.91382(19) 0.2665(3) 0.89159(15) 0.0299(7) Uani 1 1 d . . . . .
C1K C 0.8434(4) 0.1795(5) 0.8016(2) 0.0419(13) Uani 1 1 d . . . . .
S1F S 0.86757(6) 0.42665(9) 0.38869(5) 0.0238(2) Uani 1 1 d . . . . .
F1F F 0.8033(2) 0.3334(3) 0.29815(16) 0.0547(10) Uani 1 1 d . . . . .
F2F F 0.9086(2) 0.4136(4) 0.28277(15) 0.0565(11) Uani 1 1 d . . . . .
F3F F 0.80468(19) 0.5008(3) 0.29178(13) 0.0417(7) Uani 1 1 d . . . . .
O1F O 0.90369(19) 0.3282(3) 0.40375(15) 0.0294(7) Uani 1 1 d . . . . .
O2F O 0.7926(2) 0.4439(3) 0.41041(15) 0.0341(8) Uani 1 1 d . . . . .
O3F O 0.9188(2) 0.5152(3) 0.39548(16) 0.0330(8) Uani 1 1 d . . . . .
C1F C 0.8449(3) 0.4182(5) 0.3104(2) 0.0341(11) Uani 1 1 d . . . . .
S1H S 0.36864(7) 0.58856(11) 0.61047(5) 0.0316(3) Uani 1 1 d . . . . .
F1H F 0.3904(3) 0.4571(3) 0.69585(18) 0.0763(15) Uani 1 1 d . . . . .
F2H F 0.3043(2) 0.5728(4) 0.70852(17) 0.0670(13) Uani 1 1 d . . . . .
F3H F 0.4236(2) 0.6129(3) 0.71793(15) 0.0483(8) Uani 1 1 d . . . . .
O1H O 0.3144(2) 0.5142(3) 0.58421(17) 0.0383(8) Uani 1 1 d . . . . .
O2H O 0.4474(2) 0.5737(5) 0.59683(18) 0.0544(13) Uani 1 1 d . . . . .
O3H O 0.3426(2) 0.6947(3) 0.60703(18) 0.0399(9) Uani 1 1 d . . . . .
C1H C 0.3715(4) 0.5570(5) 0.6878(2) 0.0424(13) Uani 1 1 d . . . . .
S1E S 0.90737(7) 0.30159(9) 0.55460(5) 0.0291(2) Uani 1 1 d . . . . .
F1E F 0.8978(3) 0.1993(3) 0.65110(16) 0.0559(10) Uani 1 1 d . . . . .
F2E F 0.8639(2) 0.3601(3) 0.65562(16) 0.0505(9) Uani 1 1 d . . . . .
F3E F 0.98313(19) 0.3207(3) 0.65602(15) 0.0458(8) Uani 1 1 d . . . . .
O1E O 0.8322(2) 0.2598(3) 0.53786(16) 0.0359(8) Uani 1 1 d . . . . .
O2E O 0.9717(2) 0.2391(3) 0.53970(17) 0.0412(9) Uani 1 1 d . . . . .
O3E O 0.9138(2) 0.4109(3) 0.54266(18) 0.0417(9) Uani 1 1 d . . . . .
C1E C 0.9130(3) 0.2949(4) 0.6343(2) 0.0346(11) Uani 1 1 d . . . . .
S1FL S 0.36504(7) 0.34606(10) 1.11010(5) 0.0288(2) Uani 1 1 d . . . . .
F1FL F 0.2894(2) 0.3225(4) 1.20310(16) 0.0575(10) Uani 1 1 d . . . . .
F2FL F 0.4006(2) 0.3878(4) 1.21919(16) 0.0683(14) Uani 1 1 d . . . . .
F3FL F 0.3893(3) 0.2258(4) 1.2003(2) 0.0770(14) Uani 1 1 d . . . . .
O1FL O 0.3371(2) 0.4508(3) 1.10282(17) 0.0387(9) Uani 1 1 d . . . . .
O2FL O 0.3139(2) 0.2676(3) 1.08360(17) 0.0381(9) Uani 1 1 d . . . . .
O3FL O 0.4454(2) 0.3309(4) 1.10115(17) 0.0467(10) Uani 1 1 d . . . . .
C1FL C 0.3607(3) 0.3196(5) 1.1876(2) 0.0396(13) Uani 1 1 d . . . . .
H2B H 0.588(4) 0.192(6) 1.120(3) 0.06(2) Uiso 1 1 d . . . . .
O1N O 0.5282(14) 0.381(2) 0.6649(12) 0.038(7) Uani 0.160(11) 1 d G . P C -3
H1NA H 0.555413 0.324464 0.666187 0.058 Uiso 0.160(11) 1 d G U P C -3
H1NB H 0.560884 0.429859 0.675430 0.058 Uiso 0.160(11) 1 d G U P C -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2B Zn1B O1B 142.21(15) . . ?
O3B Zn1B O1B 87.18(14) . . ?
O3B Zn1B O2B 87.66(14) . . ?
O3B Zn1B O4B 160.65(16) . . ?
O3B Zn1B N1B 97.00(14) . . ?
O3B Zn1B N2B 98.42(15) . . ?
O4B Zn1B O1B 86.96(15) . . ?
O4B Zn1B O2B 85.72(14) . . ?
O4B Zn1B N1B 98.59(15) . . ?
O4B Zn1B N2B 96.51(15) . . ?
N1B Zn1B O1B 71.49(15) . . ?
N1B Zn1B O2B 146.29(16) . . ?
N2B Zn1B O1B 147.00(15) . . ?
N2B Zn1B O2B 70.75(15) . . ?
N2B Zn1B N1B 75.54(16) . . ?
Zn1B O1B H1B 126(2) . . ?
C11B O1B Zn1B 119.7(3) . . ?
C11B O1B H1B 107(2) . . ?
Zn1B O2B H2B 124(4) . . ?
C13B O2B Zn1B 120.7(3) . . ?
C13B O2B H2B 107(4) . . ?
Zn1B O3B H3BA 109.4 . . ?
Zn1B O3B H3BB 109.5 . . ?
H3BA O3B H3BB 104.5 . . ?
Zn1B O4B H4BA 109.6 . . ?
Zn1B O4B H4BB 109.6 . . ?
H4BA O4B H4BB 104.4 . . ?
C1B N1B Zn1B 123.6(4) . . ?
C1B N1B C5B 119.5(5) . . ?
C5B N1B Zn1B 116.8(3) . . ?
C6B N2B Zn1B 117.4(3) . . ?
C10B N2B Zn1B 123.9(3) . . ?
C10B N2B C6B 118.7(4) . . ?
N1B C1B C2B 122.1(5) . . ?
N1B C1B C11B 115.4(5) . . ?
C2B C1B C11B 122.5(5) . . ?
C1B C2B H2BA 121.1 . . ?
C3B C2B C1B 117.8(5) . . ?
C3B C2B H2BA 121.1 . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B C2B 120.4(5) . . ?
C4B C3B H3B 119.8 . . ?
C3B C4B H4B 121.2 . . ?
C3B C4B C5B 117.6(6) . . ?
C5B C4B H4B 121.2 . . ?
N1B C5B C4B 122.4(5) . . ?
N1B C5B C6B 115.8(4) . . ?
C4B C5B C6B 121.7(5) . . ?
N2B C6B C5B 114.4(4) . . ?
N2B C6B C7B 122.2(5) . . ?
C7B C6B C5B 123.4(5) . . ?
C6B C7B H7B 120.7 . . ?
C8B C7B C6B 118.5(5) . . ?
C8B C7B H7B 120.7 . . ?
C7B C8B H8B 120.2 . . ?
C7B C8B C9B 119.6(5) . . ?
C9B C8B H8B 120.2 . . ?
C8B C9B H9B 120.7 . . ?
C8B C9B C10B 118.7(5) . . ?
C10B C9B H9B 120.7 . . ?
N2B C10B C9B 122.3(5) . . ?
N2B C10B C13B 114.9(4) . . ?
C9B C10B C13B 122.8(5) . . ?
O1B C11B C1B 109.8(4) . . ?
O1B C11B H11B 108.9 . . ?
O1B C11B C12B 108.6(5) . . ?
C1B C11B H11B 108.9 . . ?
C1B C11B C12B 111.7(5) . . ?
C12B C11B H11B 108.9 . . ?
F1B C12B F2B 106.8(5) . . ?
F1B C12B C11B 111.2(5) . . ?
F2B C12B C11B 110.7(5) . . ?
F3B C12B F1B 107.1(5) . . ?
F3B C12B F2B 108.5(5) . . ?
F3B C12B C11B 112.2(5) . . ?
O2B C13B C10B 109.3(4) . . ?
O2B C13B H13B 108.9 . . ?
O2B C13B C14B 108.3(4) . . ?
C10B C13B H13B 108.9 . . ?
C10B C13B C14B 112.5(4) . . ?
C14B C13B H13B 108.9 . . ?
F4B C14B F5B 106.8(5) . . ?
F4B C14B C13B 112.1(4) . . ?
F5B C14B C13B 111.4(5) . . ?
F6B C14B F4B 107.0(5) . . ?
F6B C14B F5B 107.9(4) . . ?
F6B C14B C13B 111.4(5) . . ?
O1C Zn1C O2C 140.48(14) . . ?
O3C Zn1C O1C 84.38(14) . . ?
O3C Zn1C O2C 86.30(15) . . ?
O3C Zn1C N1C 97.27(15) . . ?
O3C Zn1C N2C 99.43(15) . . ?
O4C Zn1C O1C 85.56(14) . . ?
O4C Zn1C O2C 87.88(14) . . ?
O4C Zn1C O3C 156.25(16) . . ?
O4C Zn1C N1C 99.83(14) . . ?
O4C Zn1C N2C 100.60(14) . . ?
N1C Zn1C O1C 71.44(15) . . ?
N1C Zn1C O2C 147.98(15) . . ?
N2C Zn1C O1C 147.55(15) . . ?
N2C Zn1C O2C 71.92(15) . . ?
N2C Zn1C N1C 76.11(16) . . ?
Zn1C O1C H1C 126.3 . . ?
C11C O1C Zn1C 120.6(3) . . ?
C11C O1C H1C 109.5 . . ?
Zn1C O2C H2C 125(4) . . ?
C13C O2C Zn1C 119.7(3) . . ?
C13C O2C H2C 106(4) . . ?
Zn1C O3C H3CA 109.6 . . ?
Zn1C O3C H3CB 109.6 . . ?
H3CA O3C H3CB 104.3 . . ?
Zn1C O4C H4CA 109.5 . . ?
Zn1C O4C H4CB 109.4 . . ?
H4CA O4C H4CB 104.4 . . ?
C1C N1C Zn1C 123.5(4) . . ?
C1C N1C C5C 119.2(4) . . ?
C5C N1C Zn1C 117.1(3) . . ?
C6C N2C Zn1C 116.7(3) . . ?
C10C N2C Zn1C 123.6(4) . . ?
C10C N2C C6C 119.6(4) . . ?
N1C C1C C2C 122.4(5) . . ?
N1C C1C C11C 115.0(4) . . ?
C2C C1C C11C 122.6(4) . . ?
C1C C2C H2CA 120.9 . . ?
C3C C2C C1C 118.2(5) . . ?
C3C C2C H2CA 120.9 . . ?
C2C C3C H3C 119.9 . . ?
C2C C3C C4C 120.3(5) . . ?
C4C C3C H3C 119.9 . . ?
C3C C4C H4C 121.1 . . ?
C3C C4C C5C 117.8(5) . . ?
C5C C4C H4C 121.1 . . ?
N1C C5C C4C 122.0(5) . . ?
N1C C5C C6C 115.0(4) . . ?
C4C C5C C6C 123.0(5) . . ?
N2C C6C C5C 114.9(4) . . ?
N2C C6C C7C 121.8(5) . . ?
C7C C6C C5C 123.2(5) . . ?
C6C C7C H7C 121.2 . . ?
C6C C7C C8C 117.6(5) . . ?
C8C C7C H7C 121.2 . . ?
C7C C8C H8C 119.6 . . ?
C9C C8C C7C 120.7(5) . . ?
C9C C8C H8C 119.6 . . ?
C8C C9C H9C 121.0 . . ?
C8C C9C C10C 118.0(5) . . ?
C10C C9C H9C 121.0 . . ?
N2C C10C C9C 122.2(5) . . ?
N2C C10C C13C 115.6(5) . . ?
C9C C10C C13C 122.2(5) . . ?
O1C C11C C1C 109.4(4) . . ?
O1C C11C H11C 109.1 . . ?
O1C C11C C12C 107.9(4) . . ?
C1C C11C H11C 109.1 . . ?
C1C C11C C12C 112.2(4) . . ?
C12C C11C H11C 109.1 . . ?
F1C C12C F3C 107.2(4) . . ?
F1C C12C C11C 112.5(4) . . ?
F2C C12C F1C 106.7(5) . . ?
F2C C12C F3C 107.2(4) . . ?
F2C C12C C11C 111.6(4) . . ?
F3C C12C C11C 111.4(5) . . ?
O2C C13C C10C 109.1(4) . . ?
O2C C13C H13C 109.6 . . ?
O2C C13C C14C 108.2(4) . . ?
C10C C13C H13C 109.6 . . ?
C10C C13C C14C 110.6(4) . . ?
C14C C13C H13C 109.6 . . ?
F4C C14C F5C 107.6(5) . . ?
F4C C14C F6C 106.8(4) . . ?
F4C C14C C13C 112.7(4) . . ?
F5C C14C C13C 110.5(4) . . ?
F6C C14C F5C 107.5(5) . . ?
F6C C14C C13C 111.4(4) . . ?
O2A Zn1A O1A 142.24(12) . . ?
O3A Zn1A O1A 82.15(12) . . ?
O3A Zn1A O2A 86.87(12) . . ?
O3A Zn1A N1A 109.40(14) . . ?
O3A Zn1A N2A 100.76(14) . . ?
O4A Zn1A O1A 77.64(14) . . ?
O4A Zn1A O2A 78.92(13) . . ?
O4A Zn1A O3A 123.83(15) . . ?
O4A Zn1A N1A 110.69(14) . . ?
O4A Zn1A N2A 124.03(16) . . ?
N1A Zn1A O1A 68.67(14) . . ?
N1A Zn1A O2A 148.33(14) . . ?
N2A Zn1A O1A 146.57(14) . . ?
N2A Zn1A O2A 70.99(14) . . ?
N2A Zn1A N1A 79.18(16) . . ?
Zn1A O1A H1A 136(2) . . ?
C11A O1A Zn1A 112.9(3) . . ?
C11A O1A H1A 109(2) . . ?
Zn1A O2A H2A 127(2) . . ?
C13A O2A Zn1A 116.2(3) . . ?
C13A O2A H2A 110.9(10) . . ?
Zn1A O3A H3AA 109.4 . . ?
Zn1A O3A H3AB 109.5 . . ?
H3AA O3A H3AB 104.5 . . ?
Zn1A O4A H4AA 117.0 . . ?
Zn1A O4A H4AB 117.3 . . ?
H4AA O4A H4AB 104.5 . . ?
C1A N1A Zn1A 126.9(3) . . ?
C1A N1A C5A 118.9(4) . . ?
C5A N1A Zn1A 114.1(3) . . ?
C6A N2A Zn1A 114.6(3) . . ?
C10A N2A Zn1A 125.0(3) . . ?
C10A N2A C6A 120.1(4) . . ?
N1A C1A C2A 123.0(5) . . ?
N1A C1A C11A 116.5(4) . . ?
C2A C1A C11A 120.5(4) . . ?
C1A C2A H2AA 120.9 . . ?
C1A C2A C3A 118.1(5) . . ?
C3A C2A H2AA 120.9 . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A C2A 119.5(5) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A C3A 118.9(5) . . ?
C5A C4A H4A 120.6 . . ?
N1A C5A C4A 121.5(4) . . ?
N1A C5A C6A 115.8(4) . . ?
C4A C5A C6A 122.7(4) . . ?
N2A C6A C5A 115.5(4) . . ?
N2A C6A C7A 121.3(4) . . ?
C7A C6A C5A 123.2(4) . . ?
C6A C7A H7A 120.7 . . ?
C8A C7A C6A 118.7(5) . . ?
C8A C7A H7A 120.7 . . ?
C7A C8A H8A 119.9 . . ?
C7A C8A C9A 120.2(5) . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A H9A 121.0 . . ?
C8A C9A C10A 117.9(5) . . ?
C10A C9A H9A 121.0 . . ?
N2A C10A C9A 121.7(5) . . ?
N2A C10A C13A 116.6(4) . . ?
C9A C10A C13A 121.6(4) . . ?
O1A C11A C1A 109.1(4) . . ?
O1A C11A H11A 108.6 . . ?
O1A C11A C12A 111.5(4) . . ?
C1A C11A H11A 108.6 . . ?
C1A C11A C12A 110.3(4) . . ?
C12A C11A H11A 108.6 . . ?
F1A C12A F2A 107.3(4) . . ?
F1A C12A C11A 112.7(4) . . ?
F2A C12A C11A 110.5(4) . . ?
F3A C12A F1A 107.9(4) . . ?
F3A C12A F2A 107.6(4) . . ?
F3A C12A C11A 110.7(4) . . ?
O2A C13A C10A 109.9(4) . . ?
O2A C13A H13A 108.5 . . ?
O2A C13A C14A 107.5(4) . . ?
C10A C13A H13A 108.5 . . ?
C10A C13A C14A 113.7(4) . . ?
C14A C13A H13A 108.5 . . ?
F4A C14A F6A 107.4(5) . . ?
F4A C14A C13A 112.8(5) . . ?
F5A C14A F4A 107.6(5) . . ?
F5A C14A F6A 106.7(5) . . ?
F5A C14A C13A 112.3(5) . . ?
F6A C14A C13A 109.8(4) . . ?
O2D Zn1D O1D 141.35(13) . . ?
O3D Zn1D O1D 81.55(13) . . ?
O3D Zn1D O2D 85.68(13) . . ?
O3D Zn1D N1D 108.96(15) . . ?
O3D Zn1D N2D 101.90(14) . . ?
O4D Zn1D O1D 77.96(15) . . ?
O4D Zn1D O2D 79.55(13) . . ?
O4D Zn1D O3D 124.19(16) . . ?
O4D Zn1D N1D 110.74(15) . . ?
O4D Zn1D N2D 122.62(16) . . ?
N1D Zn1D O1D 68.92(15) . . ?
N1D Zn1D O2D 149.35(15) . . ?
N2D Zn1D O1D 147.20(15) . . ?
N2D Zn1D O2D 71.20(14) . . ?
N2D Zn1D N1D 79.33(16) . . ?
Zn1D O1D H1D 133(2) . . ?
C11D O1D Zn1D 113.5(3) . . ?
C11D O1D H1D 107(2) . . ?
Zn1D O2D H2D 123(2) . . ?
C13D O2D Zn1D 114.9(3) . . ?
C13D O2D H2D 112.8(8) . . ?
Zn1D O3D H3DA 109.4 . . ?
Zn1D O3D H3DB 109.4 . . ?
H3DA O3D H3DB 104.5 . . ?
Zn1D O4D H4DA 114.3 . . ?
Zn1D O4D H4DB 116.4 . . ?
H4DA O4D H4DB 104.4 . . ?
C1D N1D Zn1D 126.2(4) . . ?
C1D N1D C5D 120.0(4) . . ?
C5D N1D Zn1D 113.8(3) . . ?
C6D N2D Zn1D 114.7(3) . . ?
C10D N2D Zn1D 125.5(3) . . ?
C10D N2D C6D 119.7(4) . . ?
N1D C1D C2D 121.8(5) . . ?
N1D C1D C11D 117.9(5) . . ?
C2D C1D C11D 120.3(5) . . ?
C1D C2D H2DA 121.2 . . ?
C3D C2D C1D 117.7(5) . . ?
C3D C2D H2DA 121.2 . . ?
C2D C3D H3D 119.5 . . ?
C4D C3D C2D 120.9(5) . . ?
C4D C3D H3D 119.5 . . ?
C3D C4D H4D 120.9 . . ?
C3D C4D C5D 118.1(5) . . ?
C5D C4D H4D 120.9 . . ?
N1D C5D C4D 121.4(5) . . ?
N1D C5D C6D 116.3(4) . . ?
C4D C5D C6D 122.2(5) . . ?
N2D C6D C5D 115.5(4) . . ?
N2D C6D C7D 121.5(5) . . ?
C7D C6D C5D 123.0(5) . . ?
C6D C7D H7D 120.6 . . ?
C8D C7D C6D 118.8(5) . . ?
C8D C7D H7D 120.6 . . ?
C7D C8D H8D 120.1 . . ?
C7D C8D C9D 119.9(5) . . ?
C9D C8D H8D 120.1 . . ?
C8D C9D H9D 120.8 . . ?
C8D C9D C10D 118.5(5) . . ?
C10D C9D H9D 120.8 . . ?
N2D C10D C9D 121.7(5) . . ?
N2D C10D C13D 116.7(4) . . ?
C9D C10D C13D 121.6(4) . . ?
O1D C11D C1D 108.5(4) . . ?
O1D C11D H11D 109.3 . . ?
O1D C11D C12D 111.0(4) . . ?
C1D C11D H11D 109.3 . . ?
C1D C11D C12D 109.5(4) . . ?
C12D C11D H11D 109.3 . . ?
F1D C12D F2D 107.0(4) . . ?
F1D C12D C11D 112.7(4) . . ?
F2D C12D C11D 110.7(5) . . ?
F3D C12D F1D 107.5(5) . . ?
F3D C12D F2D 107.9(4) . . ?
F3D C12D C11D 110.7(5) . . ?
O2D C13D C10D 110.8(4) . . ?
O2D C13D H13D 108.7 . . ?
O2D C13D C14D 107.3(4) . . ?
C10D C13D H13D 108.7 . . ?
C10D C13D C14D 112.6(4) . . ?
C14D C13D H13D 108.7 . . ?
F4D C14D F5D 106.8(4) . . ?
F4D C14D F6D 107.7(5) . . ?
F4D C14D C13D 111.9(4) . . ?
F5D C14D C13D 112.5(5) . . ?
F6D C14D F5D 106.5(4) . . ?
F6D C14D C13D 111.1(4) . . ?
O1J S1J C1J 102.8(4) . . ?
O2J S1J O1J 115.3(4) . . ?
O2J S1J O3J 113.3(4) . . ?
O2J S1J C1J 104.7(4) . . ?
O3J S1J O1J 115.1(3) . . ?
O3J S1J C1J 103.6(4) . . ?
F1J C1J S1J 110.3(6) . . ?
F2J C1J S1J 111.1(6) . . ?
F2J C1J F1J 109.5(8) . . ?
F2J C1J F3J 107.2(8) . . ?
F3J C1J S1J 111.3(6) . . ?
F3J C1J F1J 107.3(7) . . ?
O1L S1L O2L 111.6(12) . . ?
O1L S1L C1L 105.0(12) . . ?
O2L S1L C1L 103.7(12) . . ?
O3L S1L O1L 121.0(14) . . ?
O3L S1L O2L 110.7(14) . . ?
O3L S1L C1L 102.8(12) . . ?
F1L C1L S1L 111.3(17) . . ?
F1L C1L F3L 106.9(16) . . ?
F2L C1L S1L 111.7(16) . . ?
F2L C1L F1L 108.5(18) . . ?
F2L C1L F3L 106.8(17) . . ?
F3L C1L S1L 111.4(16) . . ?
O1G S1G C1G 104.3(3) . . ?
O2G S1G O1G 114.1(3) . . ?
O2G S1G C1G 103.2(3) . . ?
O3G S1G O1G 116.0(3) . . ?
O3G S1G O2G 114.4(3) . . ?
O3G S1G C1G 102.5(3) . . ?
F1G C1G S1G 110.7(6) . . ?
F2G C1G S1G 110.1(5) . . ?
F2G C1G F1G 108.4(6) . . ?
F3G C1G S1G 110.9(5) . . ?
F3G C1G F1G 108.1(6) . . ?
F3G C1G F2G 108.6(7) . . ?
O1M S1M C1M 100(2) . . ?
O2M S1M O1M 102(3) . . ?
O2M S1M O3M 133(3) . . ?
O2M S1M C1M 104(3) . . ?
O3M S1M O1M 107(3) . . ?
O3M S1M C1M 107(3) . . ?
F1M C1M S1M 107(4) . . ?
F1M C1M F2M 113(4) . . ?
F1M C1M F3M 111(4) . . ?
F2M C1M S1M 106(4) . . ?
F2M C1M F3M 111(4) . . ?
F3M C1M S1M 109(4) . . ?
O1I S1I C1I 103.2(2) . . ?
O2I S1I O1I 115.6(2) . . ?
O2I S1I O3I 115.4(3) . . ?
O2I S1I C1I 102.9(2) . . ?
O3I S1I O1I 113.2(2) . . ?
O3I S1I C1I 104.2(3) . . ?
F1I C1I S1I 110.9(4) . . ?
F1I C1I F3I 108.1(4) . . ?
F2I C1I S1I 111.0(4) . . ?
F2I C1I F1I 108.9(4) . . ?
F2I C1I F3I 107.4(4) . . ?
F3I C1I S1I 110.4(3) . . ?
O1K S1K O2K 116.0(2) . . ?
O1K S1K O3K 114.1(2) . . ?
O1K S1K C1K 104.1(3) . . ?
O2K S1K C1K 103.2(3) . . ?
O3K S1K O2K 113.7(2) . . ?
O3K S1K C1K 103.6(3) . . ?
F1K C1K S1K 110.0(4) . . ?
F1K C1K F3K 108.9(5) . . ?
F2K C1K S1K 109.4(4) . . ?
F2K C1K F1K 109.1(5) . . ?
F2K C1K F3K 109.6(5) . . ?
F3K C1K S1K 109.8(4) . . ?
O1F S1F O2F 116.0(2) . . ?
O1F S1F O3F 114.1(2) . . ?
O1F S1F C1F 104.2(2) . . ?
O2F S1F O3F 113.9(2) . . ?
O2F S1F C1F 102.4(2) . . ?
O3F S1F C1F 104.1(3) . . ?
F1F C1F S1F 109.6(4) . . ?
F2F C1F S1F 110.5(4) . . ?
F2F C1F F1F 109.0(5) . . ?
F2F C1F F3F 108.8(5) . . ?
F3F C1F S1F 110.2(4) . . ?
F3F C1F F1F 108.7(4) . . ?
O1H S1H C1H 103.6(3) . . ?
O2H S1H O1H 115.1(3) . . ?
O2H S1H C1H 102.8(3) . . ?
O3H S1H O1H 114.2(2) . . ?
O3H S1H O2H 114.6(3) . . ?
O3H S1H C1H 104.6(3) . . ?
F1H C1H S1H 109.8(4) . . ?
F2H C1H S1H 110.9(5) . . ?
F2H C1H F1H 108.5(6) . . ?
F2H C1H F3H 108.8(5) . . ?
F3H C1H S1H 111.4(4) . . ?
F3H C1H F1H 107.3(5) . . ?
O1E S1E C1E 103.6(2) . . ?
O2E S1E O1E 115.8(2) . . ?
O2E S1E C1E 103.0(2) . . ?
O3E S1E O1E 113.2(2) . . ?
O3E S1E O2E 115.3(3) . . ?
O3E S1E C1E 103.8(3) . . ?
F1E C1E S1E 109.9(4) . . ?
F1E C1E F3E 108.6(5) . . ?
F2E C1E S1E 110.7(4) . . ?
F2E C1E F1E 109.5(5) . . ?
F2E C1E F3E 107.7(5) . . ?
F3E C1E S1E 110.5(4) . . ?
O1FL S1FL O2FL 114.1(2) . . ?
O1FL S1FL O3FL 115.7(3) . . ?
O1FL S1FL C1FL 104.6(3) . . ?
O2FL S1FL C1FL 102.5(3) . . ?
O3FL S1FL O2FL 114.8(3) . . ?
O3FL S1FL C1FL 102.8(2) . . ?
F1FL C1FL S1FL 111.4(4) . . ?
F1FL C1FL F3FL 108.1(5) . . ?
F2FL C1FL S1FL 111.4(4) . . ?
F2FL C1FL F1FL 107.7(5) . . ?
F2FL C1FL F3FL 108.0(5) . . ?
F3FL C1FL S1FL 110.2(5) . . ?
H1NA O1N H1NB 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1B O1B 2.257(4) . ?
Zn1B O2B 2.251(3) . ?
Zn1B O3B 2.022(3) . ?
Zn1B O4B 2.034(3) . ?
Zn1B N1B 2.146(4) . ?
Zn1B N2B 2.144(4) . ?
F1B C12B 1.331(7) . ?
F2B C12B 1.334(7) . ?
F3B C12B 1.322(8) . ?
F4B C14B 1.333(6) . ?
F5B C14B 1.339(7) . ?
F6B C14B 1.325(7) . ?
O1B H1B 0.879(13) . ?
O1B C11B 1.401(7) . ?
O2B C13B 1.401(6) . ?
O2B H2B 0.99(8) . ?
O3B H3BA 0.8515 . ?
O3B H3BB 0.8506 . ?
O4B H4BA 0.8523 . ?
O4B H4BB 0.8527 . ?
N1B C1B 1.322(7) . ?
N1B C5B 1.338(7) . ?
N2B C6B 1.345(6) . ?
N2B C10B 1.343(6) . ?
C1B C2B 1.398(8) . ?
C1B C11B 1.528(8) . ?
C2B H2BA 0.9500 . ?
C2B C3B 1.383(9) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.381(8) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.388(8) . ?
C5B C6B 1.488(6) . ?
C6B C7B 1.389(7) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.382(8) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.384(8) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.385(8) . ?
C10B C13B 1.510(7) . ?
C11B H11B 1.0000 . ?
C11B C12B 1.535(7) . ?
C13B H13B 1.0000 . ?
C13B C14B 1.525(7) . ?
Zn1C O1C 2.226(3) . ?
Zn1C O2C 2.239(4) . ?
Zn1C O3C 2.028(3) . ?
Zn1C O4C 2.018(3) . ?
Zn1C N1C 2.137(4) . ?
Zn1C N2C 2.125(4) . ?
F1C C12C 1.335(6) . ?
F2C C12C 1.332(7) . ?
F3C C12C 1.343(7) . ?
F4C C14C 1.328(6) . ?
F5C C14C 1.342(7) . ?
F6C C14C 1.333(7) . ?
O1C H1C 0.8400 . ?
O1C C11C 1.404(6) . ?
O2C H2C 0.81(7) . ?
O2C C13C 1.409(6) . ?
O3C H3CA 0.8528 . ?
O3C H3CB 0.8531 . ?
O4C H4CA 0.8527 . ?
O4C H4CB 0.8525 . ?
N1C C1C 1.334(6) . ?
N1C C5C 1.339(7) . ?
N2C C6C 1.360(7) . ?
N2C C10C 1.323(7) . ?
C1C C2C 1.383(7) . ?
C1C C11C 1.515(7) . ?
C2C H2CA 0.9500 . ?
C2C C3C 1.379(8) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.381(8) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.395(7) . ?
C5C C6C 1.488(7) . ?
C6C C7C 1.386(7) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.389(8) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.380(9) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.391(8) . ?
C10C C13C 1.527(7) . ?
C11C H11C 1.0000 . ?
C11C C12C 1.523(7) . ?
C13C H13C 1.0000 . ?
C13C C14C 1.532(7) . ?
Zn1A O1A 2.483(4) . ?
Zn1A O2A 2.368(3) . ?
Zn1A O3A 1.975(3) . ?
Zn1A O4A 1.953(3) . ?
Zn1A N1A 2.101(4) . ?
Zn1A N2A 2.087(4) . ?
F1A C12A 1.334(6) . ?
F2A C12A 1.342(6) . ?
F3A C12A 1.329(6) . ?
F4A C14A 1.323(7) . ?
F5A C14A 1.323(7) . ?
F6A C14A 1.344(7) . ?
O1A H1A 0.872(13) . ?
O1A C11A 1.397(6) . ?
O2A H2A 0.877(13) . ?
O2A C13A 1.403(6) . ?
O3A H3AA 0.8509 . ?
O3A H3AB 0.8507 . ?
O4A H4AA 0.8496 . ?
O4A H4AB 0.8497 . ?
N1A C1A 1.331(6) . ?
N1A C5A 1.357(6) . ?
N2A C6A 1.354(6) . ?
N2A C10A 1.325(6) . ?
C1A C2A 1.375(7) . ?
C1A C11A 1.525(6) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.395(7) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.383(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.383(7) . ?
C5A C6A 1.488(7) . ?
C6A C7A 1.384(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.380(7) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.387(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.403(7) . ?
C10A C13A 1.521(7) . ?
C11A H11A 1.0000 . ?
C11A C12A 1.544(6) . ?
C13A H13A 1.0000 . ?
C13A C14A 1.524(7) . ?
Zn1D O1D 2.475(4) . ?
Zn1D O2D 2.393(3) . ?
Zn1D O3D 1.973(3) . ?
Zn1D O4D 1.948(4) . ?
Zn1D N1D 2.105(4) . ?
Zn1D N2D 2.082(4) . ?
F1D C12D 1.327(7) . ?
F2D C12D 1.343(6) . ?
F3D C12D 1.326(6) . ?
F4D C14D 1.327(6) . ?
F5D C14D 1.353(6) . ?
F6D C14D 1.333(6) . ?
O1D H1D 0.881(13) . ?
O1D C11D 1.402(6) . ?
O2D H2D 0.881(13) . ?
O2D C13D 1.403(6) . ?
O3D H3DA 0.8508 . ?
O3D H3DB 0.8498 . ?
O4D H4DA 0.8507 . ?
O4D H4DB 0.8501 . ?
N1D C1D 1.327(7) . ?
N1D C5D 1.347(7) . ?
N2D C6D 1.352(6) . ?
N2D C10D 1.328(6) . ?
C1D C2D 1.400(7) . ?
C1D C11D 1.509(8) . ?
C2D H2DA 0.9500 . ?
C2D C3D 1.382(8) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.372(8) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.396(7) . ?
C5D C6D 1.490(7) . ?
C6D C7D 1.387(7) . ?
C7D H7D 0.9500 . ?
C7D C8D 1.377(8) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.382(8) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.397(7) . ?
C10D C13D 1.519(7) . ?
C11D H11D 1.0000 . ?
C11D C12D 1.546(7) . ?
C13D H13D 1.0000 . ?
C13D C14D 1.522(7) . ?
S1J O1J 1.438(5) . ?
S1J O2J 1.429(7) . ?
S1J O3J 1.432(6) . ?
S1J C1J 1.802(9) . ?
F1J C1J 1.332(9) . ?
F2J C1J 1.316(10) . ?
F3J C1J 1.325(9) . ?
S1L O1L 1.438(16) . ?
S1L O2L 1.460(18) . ?
S1L O3L 1.403(18) . ?
S1L C1L 1.82(2) . ?
F1L C1L 1.326(19) . ?
F2L C1L 1.311(19) . ?
F3L C1L 1.331(19) . ?
S1G O1G 1.445(5) . ?
S1G O2G 1.442(5) . ?
S1G O3G 1.439(5) . ?
S1G C1G 1.821(8) . ?
F1G C1G 1.324(8) . ?
F2G C1G 1.323(9) . ?
F3G C1G 1.319(9) . ?
S1M O1M 1.42(5) . ?
S1M O2M 1.37(5) . ?
S1M O3M 1.39(5) . ?
S1M C1M 1.93(8) . ?
F1M C1M 1.26(4) . ?
F2M C1M 1.26(4) . ?
F3M C1M 1.27(4) . ?
S1I O1I 1.447(4) . ?
S1I O2I 1.436(4) . ?
S1I O3I 1.440(4) . ?
S1I C1I 1.828(5) . ?
F1I C1I 1.324(6) . ?
F2I C1I 1.320(6) . ?
F3I C1I 1.338(6) . ?
S1K O1K 1.440(4) . ?
S1K O2K 1.446(4) . ?
S1K O3K 1.444(4) . ?
S1K C1K 1.843(6) . ?
F1K C1K 1.316(8) . ?
F2K C1K 1.314(7) . ?
F3K C1K 1.328(8) . ?
S1F O1F 1.447(4) . ?
S1F O2F 1.449(3) . ?
S1F O3F 1.449(4) . ?
S1F C1F 1.829(5) . ?
F1F C1F 1.330(7) . ?
F2F C1F 1.320(6) . ?
F3F C1F 1.329(6) . ?
S1H O1H 1.449(4) . ?
S1H O2H 1.442(4) . ?
S1H O3H 1.440(4) . ?
S1H C1H 1.831(6) . ?
F1H C1H 1.336(8) . ?
F2H C1H 1.312(8) . ?
F3H C1H 1.319(7) . ?
S1E O1E 1.444(4) . ?
S1E O2E 1.442(4) . ?
S1E O3E 1.440(4) . ?
S1E C1E 1.840(6) . ?
F1E C1E 1.323(7) . ?
F2E C1E 1.319(7) . ?
F3E C1E 1.330(6) . ?
S1FL O1FL 1.440(4) . ?
S1FL O2FL 1.454(4) . ?
S1FL O3FL 1.443(4) . ?
S1FL C1FL 1.830(6) . ?
F1FL C1FL 1.319(7) . ?
F2FL C1FL 1.310(7) . ?
F3FL C1FL 1.331(8) . ?
O1N H1NA 0.8699 . ?
O1N H1NB 0.8703 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1B H1B O1FL 0.879(13) 1.86(2) 2.699(5) 160(5) 2_647 yes
O3B H3BA O2K 0.85 1.89 2.736(5) 170.7 . yes
O3B H3BB O1G 0.85 2.27 2.794(6) 119.8 2_647 yes
O3B H3BB O2M 0.85 2.26 2.96(5) 139.8 2_647 yes
O3B H3BB O1I 0.85 2.27 2.907(5) 131.4 . yes
O4B H4BA O3G 0.85 1.92 2.740(7) 161.0 . yes
O4B H4BA O1M 0.85 1.91 2.63(4) 141.4 . yes
O4B H4BB O3FL 0.85 1.95 2.795(6) 172.3 . yes
O1C H1C O3J 0.84 1.83 2.608(6) 154.1 2_646 yes
O1C H1C O1N 0.84 1.85 2.66(2) 161.4 2_646 yes
O2C H2C O3H 0.81(7) 1.91(6) 2.688(6) 161(6) 1_545 yes
O3C H3CA O1J 0.85 1.92 2.754(7) 164.4 . yes
O3C H3CA O2L 0.85 1.84 2.55(2) 139.6 . yes
O3C H3CB O2H 0.85 1.92 2.770(6) 172.9 2_646 yes
O4C H4CA O2F 0.85 1.87 2.699(5) 162.4 2_646 yes
O4C H4CB O2J 0.85 2.28 2.853(7) 124.4 2_646 yes
O4C H4CB O3L 0.85 2.14 2.840(18) 138.9 2_646 yes
O4C H4CB O1E 0.85 2.39 2.933(5) 122.4 2_646 yes
O1A H1A O1K 0.872(13) 1.87(2) 2.724(5) 166(5) 1_565 yes
O2A H2A O3K 0.877(13) 1.96(3) 2.719(5) 143(3) 2_757 yes
O3A H3AA O1I 0.85 1.86 2.706(5) 177.3 1_565 yes
O3A H3AB O2FL 0.85 1.95 2.744(5) 153.9 2_657 yes
O1D H1D O1F 0.881(13) 1.862(15) 2.732(5) 169(3) . yes
O2D H2D O3F 0.881(13) 1.95(3) 2.728(5) 147(4) 2_746 yes
O3D H3DA O1E 0.85 1.86 2.707(5) 175.9 . yes
O3D H3DB O1H 0.85 1.97 2.764(5) 155.0 2_646 yes
C7D H7D O2F 0.95 2.55 3.412(6) 150.9 1_545 yes
O2B H2B O2G 0.99(8) 1.76(8) 2.642(6) 147(7) 2_647 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1B O1B C11B C1B 0.1(5) . . . . ?
Zn1B O1B C11B C12B -122.3(4) . . . . ?
Zn1B O2B C13B C10B -6.9(5) . . . . ?
Zn1B O2B C13B C14B -129.7(3) . . . . ?
Zn1B N1B C1B C2B 178.2(4) . . . . ?
Zn1B N1B C1B C11B -0.7(6) . . . . ?
Zn1B N1B C5B C4B -177.7(4) . . . . ?
Zn1B N1B C5B C6B 1.0(5) . . . . ?
Zn1B N2B C6B C5B 0.7(5) . . . . ?
Zn1B N2B C6B C7B -179.4(4) . . . . ?
Zn1B N2B C10B C9B -179.5(4) . . . . ?
Zn1B N2B C10B C13B -1.8(5) . . . . ?
O1B C11B C12B F1B 66.7(6) . . . . ?
O1B C11B C12B F2B -51.9(6) . . . . ?
O1B C11B C12B F3B -173.3(5) . . . . ?
O2B C13B C14B F4B 65.5(6) . . . . ?
O2B C13B C14B F5B -174.9(4) . . . . ?
O2B C13B C14B F6B -54.4(6) . . . . ?
N1B C1B C2B C3B -1.3(8) . . . . ?
N1B C1B C11B O1B 0.4(6) . . . . ?
N1B C1B C11B C12B 121.0(5) . . . . ?
N1B C5B C6B N2B -1.2(6) . . . . ?
N1B C5B C6B C7B 178.9(4) . . . . ?
N2B C6B C7B C8B -1.6(7) . . . . ?
N2B C10B C13B O2B 5.4(6) . . . . ?
N2B C10B C13B C14B 125.8(5) . . . . ?
C1B N1B C5B C4B -0.3(7) . . . . ?
C1B N1B C5B C6B 178.5(4) . . . . ?
C1B C2B C3B C4B 1.0(9) . . . . ?
C1B C11B C12B F1B -54.6(7) . . . . ?
C1B C11B C12B F2B -173.2(5) . . . . ?
C1B C11B C12B F3B 65.4(6) . . . . ?
C2B C1B C11B O1B -178.6(5) . . . . ?
C2B C1B C11B C12B -58.0(7) . . . . ?
C2B C3B C4B C5B -0.4(8) . . . . ?
C3B C4B C5B N1B 0.0(8) . . . . ?
C3B C4B C5B C6B -178.7(5) . . . . ?
C4B C5B C6B N2B 177.6(4) . . . . ?
C4B C5B C6B C7B -2.3(7) . . . . ?
C5B N1B C1B C2B 1.0(7) . . . . ?
C5B N1B C1B C11B -178.0(4) . . . . ?
C5B C6B C7B C8B 178.3(5) . . . . ?
C6B N2B C10B C9B -0.3(7) . . . . ?
C6B N2B C10B C13B 177.3(4) . . . . ?
C6B C7B C8B C9B 0.8(8) . . . . ?
C7B C8B C9B C10B 0.2(8) . . . . ?
C8B C9B C10B N2B -0.4(8) . . . . ?
C8B C9B C10B C13B -177.9(5) . . . . ?
C9B C10B C13B O2B -176.9(4) . . . . ?
C9B C10B C13B C14B -56.5(6) . . . . ?
C10B N2B C6B C5B -178.5(4) . . . . ?
C10B N2B C6B C7B 1.4(7) . . . . ?
C10B C13B C14B F4B -55.5(6) . . . . ?
C10B C13B C14B F5B 64.2(6) . . . . ?
C10B C13B C14B F6B -175.4(4) . . . . ?
C11B C1B C2B C3B 177.6(5) . . . . ?
Zn1C O1C C11C C1C 1.9(5) . . . . ?
Zn1C O1C C11C C12C -120.5(4) . . . . ?
Zn1C O2C C13C C10C -4.1(5) . . . . ?
Zn1C O2C C13C C14C -124.4(4) . . . . ?
Zn1C N1C C1C C2C -175.6(4) . . . . ?
Zn1C N1C C1C C11C 2.8(5) . . . . ?
Zn1C N1C C5C C4C 177.1(4) . . . . ?
Zn1C N1C C5C C6C -2.4(5) . . . . ?
Zn1C N2C C6C C5C 2.4(5) . . . . ?
Zn1C N2C C6C C7C -176.4(3) . . . . ?
Zn1C N2C C10C C9C 177.5(4) . . . . ?
Zn1C N2C C10C C13C -2.5(6) . . . . ?
O1C C11C C12C F1C 65.3(6) . . . . ?
O1C C11C C12C F2C -54.5(5) . . . . ?
O1C C11C C12C F3C -174.4(4) . . . . ?
O2C C13C C14C F4C 69.1(6) . . . . ?
O2C C13C C14C F5C -170.4(4) . . . . ?
O2C C13C C14C F6C -50.9(6) . . . . ?
N1C C1C C2C C3C -1.1(7) . . . . ?
N1C C1C C11C O1C -2.8(6) . . . . ?
N1C C1C C11C C12C 116.9(5) . . . . ?
N1C C5C C6C N2C 0.0(6) . . . . ?
N1C C5C C6C C7C 178.7(4) . . . . ?
N2C C6C C7C C8C 0.1(7) . . . . ?
N2C C10C C13C O2C 4.1(6) . . . . ?
N2C C10C C13C C14C 123.0(5) . . . . ?
C1C N1C C5C C4C 1.5(7) . . . . ?
C1C N1C C5C C6C -178.0(4) . . . . ?
C1C C2C C3C C4C 1.5(8) . . . . ?
C1C C11C C12C F1C -55.3(6) . . . . ?
C1C C11C C12C F2C -175.1(4) . . . . ?
C1C C11C C12C F3C 65.0(5) . . . . ?
C2C C1C C11C O1C 175.6(4) . . . . ?
C2C C1C C11C C12C -64.7(6) . . . . ?
C2C C3C C4C C5C -0.4(8) . . . . ?
C3C C4C C5C N1C -1.1(7) . . . . ?
C3C C4C C5C C6C 178.3(4) . . . . ?
C4C C5C C6C N2C -179.4(4) . . . . ?
C4C C5C C6C C7C -0.7(7) . . . . ?
C5C N1C C1C C2C -0.3(7) . . . . ?
C5C N1C C1C C11C 178.1(4) . . . . ?
C5C C6C C7C C8C -178.6(4) . . . . ?
C6C N2C C10C C9C 2.4(7) . . . . ?
C6C N2C C10C C13C -177.6(4) . . . . ?
C6C C7C C8C C9C -0.6(8) . . . . ?
C7C C8C C9C C10C 1.9(8) . . . . ?
C8C C9C C10C N2C -2.9(8) . . . . ?
C8C C9C C10C C13C 177.1(5) . . . . ?
C9C C10C C13C O2C -175.9(4) . . . . ?
C9C C10C C13C C14C -57.0(6) . . . . ?
C10C N2C C6C C5C 177.8(4) . . . . ?
C10C N2C C6C C7C -0.9(7) . . . . ?
C10C C13C C14C F4C -50.3(6) . . . . ?
C10C C13C C14C F5C 70.1(6) . . . . ?
C10C C13C C14C F6C -170.4(4) . . . . ?
C11C C1C C2C C3C -179.5(5) . . . . ?
Zn1A O1A C11A C1A 25.4(4) . . . . ?
Zn1A O1A C11A C12A -96.7(4) . . . . ?
Zn1A O2A C13A C10A 3.9(5) . . . . ?
Zn1A O2A C13A C14A -120.3(4) . . . . ?
Zn1A N1A C1A C2A 177.1(3) . . . . ?
Zn1A N1A C1A C11A -3.0(6) . . . . ?
Zn1A N1A C5A C4A -176.3(3) . . . . ?
Zn1A N1A C5A C6A 3.6(5) . . . . ?
Zn1A N2A C6A C5A 10.2(5) . . . . ?
Zn1A N2A C6A C7A -170.3(3) . . . . ?
Zn1A N2A C10A C9A 169.7(3) . . . . ?
Zn1A N2A C10A C13A -13.3(5) . . . . ?
O1A C11A C12A F1A 63.7(5) . . . . ?
O1A C11A C12A F2A -56.3(5) . . . . ?
O1A C11A C12A F3A -175.3(4) . . . . ?
O2A C13A C14A F4A 61.9(6) . . . . ?
O2A C13A C14A F5A -176.3(5) . . . . ?
O2A C13A C14A F6A -57.8(6) . . . . ?
N1A C1A C2A C3A -1.0(7) . . . . ?
N1A C1A C11A O1A -17.0(6) . . . . ?
N1A C1A C11A C12A 105.8(5) . . . . ?
N1A C5A C6A N2A -9.3(6) . . . . ?
N1A C5A C6A C7A 171.3(4) . . . . ?
N2A C6A C7A C8A -0.7(6) . . . . ?
N2A C10A C13A O2A 4.7(6) . . . . ?
N2A C10A C13A C14A 125.3(5) . . . . ?
C1A N1A C5A C4A 1.8(6) . . . . ?
C1A N1A C5A C6A -178.3(4) . . . . ?
C1A C2A C3A C4A 1.9(7) . . . . ?
C1A C11A C12A F1A -57.6(5) . . . . ?
C1A C11A C12A F2A -177.6(4) . . . . ?
C1A C11A C12A F3A 63.4(5) . . . . ?
C2A C1A C11A O1A 163.0(4) . . . . ?
C2A C1A C11A C12A -74.3(6) . . . . ?
C2A C3A C4A C5A -1.0(7) . . . . ?
C3A C4A C5A N1A -0.9(7) . . . . ?
C3A C4A C5A C6A 179.2(4) . . . . ?
C4A C5A C6A N2A 170.7(4) . . . . ?
C4A C5A C6A C7A -8.8(7) . . . . ?
C5A N1A C1A C2A -0.8(7) . . . . ?
C5A N1A C1A C11A 179.2(4) . . . . ?
C5A C6A C7A C8A 178.7(4) . . . . ?
C6A N2A C10A C9A -3.0(6) . . . . ?
C6A N2A C10A C13A 174.0(4) . . . . ?
C6A C7A C8A C9A -1.8(7) . . . . ?
C7A C8A C9A C10A 1.8(7) . . . . ?
C8A C9A C10A N2A 0.6(7) . . . . ?
C8A C9A C10A C13A -176.3(4) . . . . ?
C9A C10A C13A O2A -178.2(4) . . . . ?
C9A C10A C13A C14A -57.7(6) . . . . ?
C10A N2A C6A C5A -176.4(4) . . . . ?
C10A N2A C6A C7A 3.1(6) . . . . ?
C10A C13A C14A F4A -59.9(6) . . . . ?
C10A C13A C14A F5A 61.9(6) . . . . ?
C10A C13A C14A F6A -179.6(5) . . . . ?
C11A C1A C2A C3A 179.0(4) . . . . ?
Zn1D O1D C11D C1D 24.0(5) . . . . ?
Zn1D O1D C11D C12D -96.4(4) . . . . ?
Zn1D O2D C13D C10D 7.3(4) . . . . ?
Zn1D O2D C13D C14D -116.0(3) . . . . ?
Zn1D N1D C1D C2D -178.4(4) . . . . ?
Zn1D N1D C1D C11D 1.6(6) . . . . ?
Zn1D N1D C5D C4D -179.6(4) . . . . ?
Zn1D N1D C5D C6D 1.9(5) . . . . ?
Zn1D N2D C6D C5D 6.6(5) . . . . ?
Zn1D N2D C6D C7D -173.3(3) . . . . ?
Zn1D N2D C10D C9D 174.5(3) . . . . ?
Zn1D N2D C10D C13D -7.5(6) . . . . ?
O1D C11D C12D F1D 64.2(6) . . . . ?
O1D C11D C12D F2D -55.7(6) . . . . ?
O1D C11D C12D F3D -175.3(4) . . . . ?
O2D C13D C14D F4D 59.9(5) . . . . ?
O2D C13D C14D F5D -179.8(4) . . . . ?
O2D C13D C14D F6D -60.6(5) . . . . ?
N1D C1D C2D C3D -1.9(8) . . . . ?
N1D C1D C11D O1D -18.4(6) . . . . ?
N1D C1D C11D C12D 102.9(5) . . . . ?
N1D C5D C6D N2D -5.8(6) . . . . ?
N1D C5D C6D C7D 174.2(4) . . . . ?
N2D C6D C7D C8D -2.3(7) . . . . ?
N2D C10D C13D O2D -1.0(6) . . . . ?
N2D C10D C13D C14D 119.1(5) . . . . ?
C1D N1D C5D C4D 1.0(7) . . . . ?
C1D N1D C5D C6D -177.5(4) . . . . ?
C1D C2D C3D C4D 1.0(8) . . . . ?
C1D C11D C12D F1D -55.6(6) . . . . ?
C1D C11D C12D F2D -175.5(4) . . . . ?
C1D C11D C12D F3D 64.9(6) . . . . ?
C2D C1D C11D O1D 161.6(5) . . . . ?
C2D C1D C11D C12D -77.2(6) . . . . ?
C2D C3D C4D C5D 0.8(8) . . . . ?
C3D C4D C5D N1D -1.9(7) . . . . ?
C3D C4D C5D C6D 176.5(4) . . . . ?
C4D C5D C6D N2D 175.8(4) . . . . ?
C4D C5D C6D C7D -4.3(7) . . . . ?
C5D N1D C1D C2D 0.9(7) . . . . ?
C5D N1D C1D C11D -179.1(4) . . . . ?
C5D C6D C7D C8D 177.7(4) . . . . ?
C6D N2D C10D C9D -0.9(6) . . . . ?
C6D N2D C10D C13D 177.0(4) . . . . ?
C6D C7D C8D C9D 0.3(7) . . . . ?
C7D C8D C9D C10D 1.3(7) . . . . ?
C8D C9D C10D N2D -1.0(7) . . . . ?
C8D C9D C10D C13D -178.9(4) . . . . ?
C9D C10D C13D O2D 177.0(4) . . . . ?
C9D C10D C13D C14D -62.9(6) . . . . ?
C10D N2D C6D C5D -177.4(4) . . . . ?
C10D N2D C6D C7D 2.6(6) . . . . ?
C10D C13D C14D F4D -62.3(6) . . . . ?
C10D C13D C14D F5D 58.0(6) . . . . ?
C10D C13D C14D F6D 177.3(4) . . . . ?
C11D C1D C2D C3D 178.1(5) . . . . ?
O1J S1J C1J F1J 59.5(7) . . . . ?
O1J S1J C1J F2J -62.0(7) . . . . ?
O1J S1J C1J F3J 178.6(6) . . . . ?
O2J S1J C1J F1J -61.3(7) . . . . ?
O2J S1J C1J F2J 177.1(6) . . . . ?
O2J S1J C1J F3J 57.7(7) . . . . ?
O3J S1J C1J F1J 179.7(6) . . . . ?
O3J S1J C1J F2J 58.1(7) . . . . ?
O3J S1J C1J F3J -61.2(7) . . . . ?
O1L S1L C1L F1L -57.4(18) . . . . ?
O1L S1L C1L F2L 64.0(18) . . . . ?
O1L S1L C1L F3L -176.6(16) . . . . ?
O2L S1L C1L F1L -174.7(16) . . . . ?
O2L S1L C1L F2L -53.2(18) . . . . ?
O2L S1L C1L F3L 66.2(17) . . . . ?
O3L S1L C1L F1L 70.0(18) . . . . ?
O3L S1L C1L F2L -168.5(17) . . . . ?
O3L S1L C1L F3L -49.1(18) . . . . ?
O1G S1G C1G F1G 59.2(6) . . . . ?
O1G S1G C1G F2G -60.6(6) . . . . ?
O1G S1G C1G F3G 179.2(5) . . . . ?
O2G S1G C1G F1G -60.3(5) . . . . ?
O2G S1G C1G F2G 179.9(5) . . . . ?
O2G S1G C1G F3G 59.6(6) . . . . ?
O3G S1G C1G F1G -179.4(5) . . . . ?
O3G S1G C1G F2G 60.8(5) . . . . ?
O3G S1G C1G F3G -59.5(6) . . . . ?
O1I S1I C1I F1I 53.2(4) . . . . ?
O1I S1I C1I F2I -68.0(4) . . . . ?
O1I S1I C1I F3I 173.1(4) . . . . ?
O2I S1I C1I F1I -67.4(4) . . . . ?
O2I S1I C1I F2I 171.4(4) . . . . ?
O2I S1I C1I F3I 52.4(4) . . . . ?
O3I S1I C1I F1I 171.7(4) . . . . ?
O3I S1I C1I F2I 50.5(4) . . . . ?
O3I S1I C1I F3I -68.5(4) . . . . ?
O1K S1K C1K F1K 59.8(5) . . . . ?
O1K S1K C1K F2K -60.0(5) . . . . ?
O1K S1K C1K F3K 179.6(4) . . . . ?
O2K S1K C1K F1K -61.8(5) . . . . ?
O2K S1K C1K F2K 178.4(4) . . . . ?
O2K S1K C1K F3K 58.1(5) . . . . ?
O3K S1K C1K F1K 179.4(4) . . . . ?
O3K S1K C1K F2K 59.6(5) . . . . ?
O3K S1K C1K F3K -60.7(5) . . . . ?
O1F S1F C1F F1F 54.6(4) . . . . ?
O1F S1F C1F F2F -65.5(5) . . . . ?
O1F S1F C1F F3F 174.2(4) . . . . ?
O2F S1F C1F F1F -66.6(4) . . . . ?
O2F S1F C1F F2F 173.2(4) . . . . ?
O2F S1F C1F F3F 52.9(4) . . . . ?
O3F S1F C1F F1F 174.5(4) . . . . ?
O3F S1F C1F F2F 54.3(5) . . . . ?
O3F S1F C1F F3F -66.0(4) . . . . ?
O1H S1H C1H F1H 56.1(5) . . . . ?
O1H S1H C1H F2H -63.7(5) . . . . ?
O1H S1H C1H F3H 174.9(4) . . . . ?
O2H S1H C1H F1H -64.0(5) . . . . ?
O2H S1H C1H F2H 176.1(5) . . . . ?
O2H S1H C1H F3H 54.7(5) . . . . ?
O3H S1H C1H F1H 176.0(5) . . . . ?
O3H S1H C1H F2H 56.1(5) . . . . ?
O3H S1H C1H F3H -65.3(5) . . . . ?
O1E S1E C1E F1E 53.4(4) . . . . ?
O1E S1E C1E F2E -67.6(4) . . . . ?
O1E S1E C1E F3E 173.2(4) . . . . ?
O2E S1E C1E F1E -67.6(4) . . . . ?
O2E S1E C1E F2E 171.4(4) . . . . ?
O2E S1E C1E F3E 52.2(4) . . . . ?
O3E S1E C1E F1E 171.9(4) . . . . ?
O3E S1E C1E F2E 50.8(4) . . . . ?
O3E S1E C1E F3E -68.3(4) . . . . ?
O1FL S1FL C1FL F1FL 63.3(5) . . . . ?
O1FL S1FL C1FL F2FL -56.9(5) . . . . ?
O1FL S1FL C1FL F3FL -176.7(4) . . . . ?
O2FL S1FL C1FL F1FL -56.1(5) . . . . ?
O2FL S1FL C1FL F2FL -176.3(4) . . . . ?
O2FL S1FL C1FL F3FL 64.0(4) . . . . ?
O3FL S1FL C1FL F1FL -175.5(5) . . . . ?
O3FL S1FL C1FL F2FL 64.3(5) . . . . ?
O3FL S1FL C1FL F3FL -55.4(5) . . . . ?
