#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:25:29 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229577 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/49/7044944.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_7044944
loop_
_publ_author_name
'Vasylevskyi, Serhii I.'
'Regeta, Khrystyna'
'Ruggi, Albert'
'Petoud, Stéphane'
'Piguet, Claude'
'Fromm, Katharina M.'
_publ_section_title
;
 cis- and trans-9,10-di(1H-imidazol-1-yl)-anthracene based coordination
 polymers of ZnII and CdII: synthesis, crystal
 structures and luminescence properties.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              596
_journal_page_last               607
_journal_paper_doi               10.1039/c7dt03758a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C44 H28 F6 N8 O4 Zn, 2(C4 H8 O2)'
_chemical_formula_sum            'C52 H44 F6 N8 O8 Zn'
_chemical_formula_weight         1088.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-11 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.256(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6068(5)
_cell_length_b                   18.0054(5)
_cell_length_c                   20.3919(7)
_cell_measurement_reflns_used    45392
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      1.13
_cell_volume                     4966.2(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            8867
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_min         1.513
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         8867
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0838
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+9.8151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6676
_reflns_number_total             8867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03758a2.cif
_cod_data_source_block           sv-2-rem_tw
_cod_depositor_comments
'Adding full bibliography for 7044942--7044947.cif.'
_cod_database_code               7044944
_shelx_shelxl_version_number     2016/6
_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.
;
_exptl_absorpt_special_details
;

STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270

;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49413(4) 0.23668(3) 0.25977(2) 0.03169(15) Uani 1 1 d . . . . .
F1 F 0.7702(4) 0.0597(3) 0.3182(2) 0.1054(17) Uani 1 1 d . . . . .
F2 F 0.8477(3) 0.0861(3) 0.2373(3) 0.1001(15) Uani 1 1 d . . . . .
F3 F 0.7020(4) 0.0463(2) 0.2209(2) 0.0948(15) Uani 1 1 d . . . . .
O1 O 0.6302(3) 0.1744(2) 0.25972(18) 0.0471(9) Uani 1 1 d . . . . .
O2 O 0.3555(3) 0.2989(2) 0.26254(19) 0.0506(9) Uani 1 1 d . U . . .
O3 O 0.7827(4) 0.2197(3) 0.2676(4) 0.121(3) Uani 1 1 d . . . . .
N1 N 0.4385(3) 0.1608(2) 0.18602(19) 0.0354(9) Uani 1 1 d . . . . .
N2 N 0.4444(3) 0.1623(2) 0.33213(19) 0.0374(9) Uani 1 1 d . . . . .
N3 N 0.5538(3) 0.3118(2) 0.33262(19) 0.0352(9) Uani 1 1 d . . . . .
N4 N 0.0338(3) 0.1838(2) 0.68745(19) 0.0359(9) Uani 1 1 d . . . . .
N5 N 0.4343(3) 0.0792(2) 0.1059(2) 0.0388(10) Uani 1 1 d . . . . .
N6 N 0.3609(3) 0.1158(2) 0.4090(2) 0.0396(10) Uani 1 1 d . . . . .
N7 N 0.5638(3) 0.3997(2) 0.4075(2) 0.0390(10) Uani 1 1 d . . . . .
N8 N 0.1084(3) 0.1287(2) 0.6104(2) 0.0398(10) Uani 1 1 d . . . . .
C1 C 0.4901(4) 0.1269(3) 0.1441(2) 0.0378(11) Uani 1 1 d . . . . .
H1 H 0.556989 0.134993 0.141270 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3410(4) 0.0826(4) 0.1256(3) 0.0629(19) Uani 1 1 d . . . . .
H2 H 0.286125 0.055140 0.108634 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3443(4) 0.1334(3) 0.1744(3) 0.0537(16) Uani 1 1 d . . . . .
H3 H 0.291124 0.147578 0.196569 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4666(4) 0.0378(3) 0.0519(2) 0.0385(11) Uani 1 1 d . . . . .
C5 C 0.4553(4) 0.0712(3) -0.0104(2) 0.0381(11) Uani 1 1 d . . . . .
C6 C 0.4122(4) 0.1428(3) -0.0224(3) 0.0490(14) Uani 1 1 d . . . . .
H6 H 0.389752 0.169244 0.012175 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4036(5) 0.1724(3) -0.0833(3) 0.0586(16) Uani 1 1 d . . . . .
H7 H 0.375713 0.219284 -0.090154 0.070 Uiso 1 1 calc R U . . .
C8 C 0.4363(5) 0.1333(4) -0.1371(3) 0.0617(16) Uani 1 1 d . . . . .
H8 H 0.428889 0.154345 -0.178960 0.074 Uiso 1 1 calc R U . . .
C9 C 0.4783(5) 0.0651(3) -0.1279(3) 0.0520(14) Uani 1 1 d . . . . .
H9 H 0.499629 0.040159 -0.163692 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4902(4) 0.0314(3) -0.0648(2) 0.0390(11) Uani 1 1 d . . . . .
C11 C 0.3814(4) 0.1771(3) 0.3749(2) 0.0427(13) Uani 1 1 d . . . . .
H11 H 0.354469 0.223780 0.380870 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4643(4) 0.0877(3) 0.3388(3) 0.0417(12) Uani 1 1 d . . . . .
H12 H 0.506607 0.061140 0.314596 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4129(4) 0.0586(3) 0.3860(3) 0.0465(13) Uani 1 1 d . . . . .
H13 H 0.413006 0.009375 0.399815 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2960(4) 0.1137(3) 0.4603(2) 0.0377(11) Uani 1 1 d . . . . .
C15 C 0.1946(4) 0.1160(3) 0.4422(2) 0.0408(12) Uani 1 1 d . . . . .
C16 C 0.1508(5) 0.1171(4) 0.3756(3) 0.0553(15) Uani 1 1 d . . . . .
H16 H 0.191126 0.112633 0.341792 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0518(5) 0.1246(4) 0.3601(3) 0.0632(18) Uani 1 1 d . . . . .
H17 H 0.025338 0.126244 0.316135 0.076 Uiso 1 1 calc R U . . .
C18 C -0.0114(5) 0.1300(4) 0.4107(3) 0.0583(16) Uani 1 1 d . . . . .
H18 H -0.079192 0.135351 0.399713 0.070 Uiso 1 1 calc R U . . .
C19 C 0.0264(4) 0.1273(3) 0.4751(3) 0.0517(14) Uani 1 1 d . . . . .
H19 H -0.016087 0.130513 0.507786 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1294(4) 0.1198(3) 0.4935(2) 0.0433(12) Uani 1 1 d . . . . .
C21 C 0.1720(4) 0.1193(3) 0.5592(3) 0.0409(12) Uani 1 1 d . . . . .
C22 C 0.2735(4) 0.1151(3) 0.5770(2) 0.0425(13) Uani 1 1 d . . . . .
C23 C 0.3169(5) 0.1154(3) 0.6439(3) 0.0501(14) Uani 1 1 d . . . . .
H23 H 0.276371 0.114364 0.677777 0.060 Uiso 1 1 calc R U . . .
C24 C 0.4158(5) 0.1173(4) 0.6588(3) 0.0668(18) Uani 1 1 d . . . . .
H24 H 0.442330 0.117734 0.702817 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4804(5) 0.1185(4) 0.6082(3) 0.0593(16) Uani 1 1 d . . . . .
H25 H 0.548464 0.121416 0.619322 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4426(4) 0.1154(3) 0.5442(3) 0.0516(14) Uani 1 1 d . . . . .
H26 H 0.485323 0.114533 0.511525 0.062 Uiso 1 1 calc R U . . .
C27 C 0.3386(4) 0.1134(3) 0.5257(3) 0.0419(12) Uani 1 1 d . . . . .
C28 C 0.0955(4) 0.1929(3) 0.6427(2) 0.0376(11) Uani 1 1 d . . . . .
H28 H 0.126189 0.237527 0.634425 0.045 Uiso 1 1 calc R U . . .
C29 C 0.0064(4) 0.1103(3) 0.6839(3) 0.0437(13) Uani 1 1 d . . . . .
H29 H -0.037361 0.087911 0.709867 0.052 Uiso 1 1 calc R U . . .
C30 C 0.0525(4) 0.0756(3) 0.6372(3) 0.0471(13) Uani 1 1 d . . . . .
H30 H 0.047364 0.025678 0.625495 0.056 Uiso 1 1 calc R U . . .
C31 C 0.5032(4) 0.3519(3) 0.3719(2) 0.0349(11) Uani 1 1 d . . . . .
H31 H 0.435655 0.347715 0.374497 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6501(4) 0.3351(3) 0.3442(3) 0.0444(13) Uani 1 1 d . . . . .
H32 H 0.702585 0.316339 0.323621 0.053 Uiso 1 1 calc R U . . .
C33 C 0.6569(4) 0.3895(3) 0.3898(3) 0.0542(15) Uani 1 1 d . . . . .
H33 H 0.713819 0.414998 0.406096 0.065 Uiso 1 1 calc R U . . .
C34 C 0.4864(4) 0.5170(3) 0.4316(2) 0.0371(11) Uani 1 1 d . . . . .
C35 C 0.5321(4) 0.4513(3) 0.4549(2) 0.0369(11) Uani 1 1 d . . . . .
C36 C 0.5474(4) 0.4324(3) 0.5212(2) 0.0393(11) Uani 1 1 d . . . . .
C37 C 0.5911(5) 0.3638(3) 0.5447(3) 0.0508(14) Uani 1 1 d . . . . .
H37 H 0.612639 0.330140 0.514789 0.061 Uiso 1 1 calc R U . . .
C38 C 0.6015(5) 0.3469(3) 0.6099(3) 0.0574(16) Uani 1 1 d . . . . .
H38 H 0.629043 0.301687 0.624116 0.069 Uiso 1 1 calc R U . . .
C39 C 0.5705(5) 0.3985(3) 0.6567(3) 0.0541(14) Uani 1 1 d . . . . .
H39 H 0.579077 0.387031 0.701445 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5292(4) 0.4632(3) 0.6367(3) 0.0479(13) Uani 1 1 d . . . . .
H40 H 0.510032 0.496180 0.668003 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2661(4) 0.3062(4) 0.2510(3) 0.0636(17) Uani 1 1 d . U . . .
C42 C 0.2242(6) 0.3769(6) 0.2713(4) 0.095(2) Uani 1 1 d . U . . .
C43 C 0.7206(4) 0.1694(3) 0.2630(3) 0.0522(14) Uani 1 1 d . . . . .
C44 C 0.7592(5) 0.0907(4) 0.2590(3) 0.0595(16) Uani 1 1 d . . . . .
F4A F 0.2818(8) 0.4386(5) 0.2568(8) 0.159(5) Uani 0.659(11) 1 d . U P A 1
F5A F 0.140(2) 0.4066(14) 0.2435(11) 0.107(7) Uani 0.341(11) 1 d . U P A 1
F6A F 0.200(2) 0.348(2) 0.3351(10) 0.180(9) Uani 0.341(11) 1 d . U P A 1
O4B O 0.2075(6) 0.2493(8) 0.2396(9) 0.140(7) Uani 0.659(11) 1 d . . P A 1
F4B F 0.2496(11) 0.4008(7) 0.3280(6) 0.136(5) Uani 0.659(11) 1 d . U P A 2
F5B F 0.192(2) 0.4025(18) 0.2152(11) 0.177(8) Uani 0.341(11) 1 d . U P A 2
F6B F 0.1314(11) 0.3762(13) 0.2685(11) 0.188(7) Uani 0.659(11) 1 d . U P A 2
O4A O 0.2149(18) 0.2897(10) 0.1963(9) 0.095(7) Uani 0.341(11) 1 d . . P A 2
O5 O 0.1896(3) 0.4319(2) 0.0317(2) 0.0618(11) Uani 1 1 d . . . . .
O6 O 0.2884(4) 0.3044(3) -0.0052(3) 0.0814(15) Uani 1 1 d . . . . .
C49 C 0.2837(6) 0.3224(4) 0.0612(4) 0.079(2) Uani 1 1 d . . . . .
H49A H 0.342864 0.304699 0.087320 0.094 Uiso 1 1 calc R U . . .
H49B H 0.227229 0.297736 0.076763 0.094 Uiso 1 1 calc R U . . .
C50 C 0.2745(5) 0.4043(4) 0.0701(3) 0.0657(18) Uani 1 1 d . . . . .
H50A H 0.270203 0.415252 0.116287 0.079 Uiso 1 1 calc R U . . .
H50B H 0.332898 0.428783 0.057149 0.079 Uiso 1 1 calc R U . . .
C51 C 0.1959(6) 0.4138(4) -0.0353(3) 0.0638(17) Uani 1 1 d . . . . .
H51A H 0.253672 0.437520 -0.049897 0.077 Uiso 1 1 calc R U . . .
H51B H 0.137953 0.432621 -0.062026 0.077 Uiso 1 1 calc R U . . .
C52 C 0.2027(6) 0.3323(4) -0.0446(4) 0.074(2) Uani 1 1 d . . . . .
H52A H 0.143850 0.308413 -0.031776 0.089 Uiso 1 1 calc R U . . .
H52B H 0.207275 0.321275 -0.090747 0.089 Uiso 1 1 calc R U . . .
O7 O 0.3269(4) 0.3580(4) 0.4808(3) 0.108(2) Uani 1 1 d . . . . .
O8 O 0.2237(4) 0.3487(3) 0.5921(3) 0.0985(19) Uani 1 1 d . . . . .
C45 C 0.3152(6) 0.3140(4) 0.5901(4) 0.082(2) Uani 1 1 d . . . . .
H45A H 0.317844 0.268854 0.616267 0.098 Uiso 1 1 calc R U . . .
H45B H 0.367782 0.346642 0.608610 0.098 Uiso 1 1 calc R U . . .
C46 C 0.3292(7) 0.2956(5) 0.5199(4) 0.092(3) Uani 1 1 d . . . . .
H46A H 0.392213 0.270708 0.518809 0.110 Uiso 1 1 calc R U . . .
H46B H 0.277523 0.261750 0.502338 0.110 Uiso 1 1 calc R U . . .
C47 C 0.2382(8) 0.3976(6) 0.4849(5) 0.128(5) Uani 1 1 d . . . . .
H47A H 0.182261 0.367966 0.466723 0.154 Uiso 1 1 calc R U . . .
H47B H 0.238839 0.443199 0.459675 0.154 Uiso 1 1 calc R U . . .
C48 C 0.2288(8) 0.4154(5) 0.5569(5) 0.119(4) Uani 1 1 d . . . . .
H48A H 0.285453 0.444192 0.575355 0.143 Uiso 1 1 calc R U . . .
H48B H 0.169648 0.444619 0.560231 0.143 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Zn1 N1 178.33(16) . .
N3 Zn1 N2 92.38(15) . .
N1 Zn1 N2 88.33(15) . .
N3 Zn1 N4 87.17(15) . 4_665
N1 Zn1 N4 92.23(15) . 4_665
N2 Zn1 N4 175.63(16) . 4_665
N3 Zn1 O1 93.95(15) . .
N1 Zn1 O1 84.52(15) . .
N2 Zn1 O1 90.61(16) . .
N4 Zn1 O1 93.76(15) 4_665 .
N3 Zn1 O2 85.46(15) . .
N1 Zn1 O2 96.08(15) . .
N2 Zn1 O2 87.98(15) . .
N4 Zn1 O2 87.65(15) 4_665 .
O1 Zn1 O2 178.45(15) . .
C43 O1 Zn1 152.8(4) . .
C41 O2 Zn1 152.8(4) . .
C1 N1 C3 106.0(4) . .
C1 N1 Zn1 126.1(3) . .
C3 N1 Zn1 127.8(3) . .
C11 N2 C12 105.5(4) . .
C11 N2 Zn1 127.2(3) . .
C12 N2 Zn1 127.0(3) . .
C31 N3 C32 106.2(4) . .
C31 N3 Zn1 126.2(3) . .
C32 N3 Zn1 127.3(3) . .
C28 N4 C29 105.8(4) . .
C28 N4 Zn1 128.0(3) . 4_566
C29 N4 Zn1 125.8(3) . 4_566
C1 N5 C2 106.5(4) . .
C1 N5 C4 125.3(4) . .
C2 N5 C4 128.1(4) . .
C11 N6 C13 107.2(4) . .
C11 N6 C14 125.0(4) . .
C13 N6 C14 127.8(4) . .
C31 N7 C33 107.5(4) . .
C31 N7 C35 124.3(4) . .
C33 N7 C35 128.2(4) . .
C28 N8 C30 107.1(4) . .
C28 N8 C21 125.2(4) . .
C30 N8 C21 127.6(4) . .
N1 C1 N5 111.6(4) . .
N1 C1 H1 124.2 . .
N5 C1 H1 124.2 . .
C3 C2 N5 106.8(5) . .
C3 C2 H2 126.6 . .
N5 C2 H2 126.6 . .
C2 C3 N1 109.1(5) . .
C2 C3 H3 125.4 . .
N1 C3 H3 125.4 . .
C10 C4 C5 124.0(4) 3_655 .
C10 C4 N5 118.6(5) 3_655 .
C5 C4 N5 117.4(4) . .
C4 C5 C6 123.2(4) . .
C4 C5 C10 118.1(5) . .
C6 C5 C10 118.7(5) . .
C7 C6 C5 120.7(5) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 121.0(6) . .
C6 C7 H7 119.5 . .
C8 C7 H7 119.5 . .
C9 C8 C7 120.4(6) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 121.1(5) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C4 C10 C9 124.0(5) 3_655 .
C4 C10 C5 117.9(5) 3_655 .
C9 C10 C5 118.1(5) . .
N2 C11 N6 111.3(4) . .
N2 C11 H11 124.4 . .
N6 C11 H11 124.4 . .
C13 C12 N2 109.7(4) . .
C13 C12 H12 125.2 . .
N2 C12 H12 125.2 . .
C12 C13 N6 106.3(4) . .
C12 C13 H13 126.9 . .
N6 C13 H13 126.9 . .
C15 C14 C27 123.4(4) . .
C15 C14 N6 118.5(5) . .
C27 C14 N6 118.0(5) . .
C14 C15 C16 123.6(5) . .
C14 C15 C20 118.6(5) . .
C16 C15 C20 117.7(5) . .
C17 C16 C15 121.7(5) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 120.3(6) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 120.4(6) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C20 121.2(5) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C21 C20 C19 123.2(5) . .
C21 C20 C15 118.0(5) . .
C19 C20 C15 118.7(5) . .
C22 C21 C20 123.0(5) . .
C22 C21 N8 118.5(5) . .
C20 C21 N8 118.4(5) . .
C21 C22 C23 123.0(5) . .
C21 C22 C27 118.9(5) . .
C23 C22 C27 118.0(5) . .
C24 C23 C22 121.0(5) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C25 121.1(6) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C26 C25 C24 119.9(6) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 121.3(5) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C14 C27 C26 123.4(5) . .
C14 C27 C22 117.9(5) . .
C26 C27 C22 118.6(5) . .
N4 C28 N8 111.1(4) . .
N4 C28 H28 124.5 . .
N8 C28 H28 124.5 . .
C30 C29 N4 109.8(4) . .
C30 C29 H29 125.1 . .
N4 C29 H29 125.1 . .
C29 C30 N8 106.1(4) . .
C29 C30 H30 126.9 . .
N8 C30 H30 126.9 . .
N3 C31 N7 110.3(4) . .
N3 C31 H31 124.8 . .
N7 C31 H31 124.8 . .
C33 C32 N3 109.5(5) . .
C33 C32 H32 125.2 . .
N3 C32 H32 125.2 . .
C32 C33 N7 106.6(5) . .
C32 C33 H33 126.7 . .
N7 C33 H33 126.7 . .
C35 C34 C40 123.7(4) . 3_666
C35 C34 C36 118.2(4) . 3_666
C40 C34 C36 118.0(5) 3_666 3_666
C36 C35 C34 123.6(4) . .
C36 C35 N7 118.1(4) . .
C34 C35 N7 118.3(4) . .
C35 C36 C37 123.5(5) . .
C35 C36 C34 118.2(5) . 3_666
C37 C36 C34 118.3(5) . 3_666
C38 C37 C36 121.2(5) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C39 120.2(5) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C40 C39 C38 120.4(5) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C39 C40 C34 121.8(5) . 3_666
C39 C40 H40 119.1 . .
C34 C40 H40 119.1 3_666 .
O2 C41 O4A 125.3(12) . .
O2 C41 O4B 121.8(8) . .
O2 C41 C42 116.6(6) . .
O4A C41 C42 104.7(11) . .
O4B C41 C42 118.8(7) . .
F4B C42 F6B 102.7(13) . .
F4B C42 F5B 138.2(19) . .
F6B C42 F5B 73.4(18) . .
F5A C42 F4A 93.7(17) . .
F5A C42 F6A 104.5(17) . .
F4A C42 F6A 130.4(18) . .
F4B C42 C41 118.8(8) . .
F6B C42 C41 113.4(14) . .
F5B C42 C41 99.7(14) . .
F5A C42 C41 124.7(12) . .
F4A C42 C41 112.4(7) . .
F6A C42 C41 94.3(14) . .
O1 C43 O3 128.7(6) . .
O1 C43 C44 114.5(5) . .
O3 C43 C44 116.8(6) . .
F3 C44 F1 106.5(6) . .
F3 C44 F2 105.4(5) . .
F1 C44 F2 105.1(6) . .
F3 C44 C43 114.6(5) . .
F1 C44 C43 110.5(5) . .
F2 C44 C43 114.0(6) . .
C42 F5B F6B 53.0(12) . .
C42 F6B F5B 53.6(12) . .
C50 O5 C51 108.8(5) . .
C49 O6 C52 109.9(5) . .
O6 C49 C50 111.1(6) . .
O6 C49 H49A 109.4 . .
C50 C49 H49A 109.4 . .
O6 C49 H49B 109.4 . .
C50 C49 H49B 109.4 . .
H49A C49 H49B 108.0 . .
O5 C50 C49 110.7(6) . .
O5 C50 H50A 109.5 . .
C49 C50 H50A 109.5 . .
O5 C50 H50B 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 108.1 . .
O5 C51 C52 111.3(6) . .
O5 C51 H51A 109.4 . .
C52 C51 H51A 109.4 . .
O5 C51 H51B 109.4 . .
C52 C51 H51B 109.4 . .
H51A C51 H51B 108.0 . .
O6 C52 C51 109.5(6) . .
O6 C52 H52A 109.8 . .
C51 C52 H52A 109.8 . .
O6 C52 H52B 109.8 . .
C51 C52 H52B 109.8 . .
H52A C52 H52B 108.2 . .
C46 O7 C47 110.1(6) . .
C45 O8 C48 105.9(6) . .
O8 C45 C46 109.4(7) . .
O8 C45 H45A 109.8 . .
C46 C45 H45A 109.8 . .
O8 C45 H45B 109.8 . .
C46 C45 H45B 109.8 . .
H45A C45 H45B 108.2 . .
O7 C46 C45 112.1(7) . .
O7 C46 H46A 109.2 . .
C45 C46 H46A 109.2 . .
O7 C46 H46B 109.2 . .
C45 C46 H46B 109.2 . .
H46A C46 H46B 107.9 . .
O7 C47 C48 109.1(8) . .
O7 C47 H47A 109.9 . .
C48 C47 H47A 109.9 . .
O7 C47 H47B 109.9 . .
C48 C47 H47B 109.9 . .
H47A C47 H47B 108.3 . .
O8 C48 C47 109.1(8) . .
O8 C48 H48A 109.9 . .
C47 C48 H48A 109.9 . .
O8 C48 H48B 109.9 . .
C47 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N3 2.105(4) .
Zn1 N1 2.110(4) .
Zn1 N2 2.155(4) .
Zn1 N4 2.165(4) 4_665
Zn1 O1 2.166(3) .
Zn1 O2 2.200(4) .
F1 C44 1.324(7) .
F2 C44 1.330(7) .
F3 C44 1.310(7) .
O1 C43 1.228(6) .
O2 C41 1.220(7) .
O3 C43 1.234(7) .
N1 C1 1.315(6) .
N1 C3 1.370(7) .
N2 C11 1.315(6) .
N2 C12 1.375(6) .
N3 C31 1.326(6) .
N3 C32 1.372(6) .
N4 C28 1.316(6) .
N4 C29 1.375(6) .
N5 C1 1.338(6) .
N5 C2 1.375(7) .
N5 C4 1.437(6) .
N6 C11 1.350(6) .
N6 C13 1.362(6) .
N6 C14 1.440(6) .
N7 C31 1.348(6) .
N7 C33 1.368(7) .
N7 C35 1.439(6) .
N8 C28 1.350(6) .
N8 C30 1.373(6) .
N8 C21 1.437(6) .
C1 H1 0.9300 .
C2 C3 1.348(7) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C10 1.390(7) 3_655
C4 C5 1.399(7) .
C5 C6 1.426(7) .
C5 C10 1.444(6) .
C6 C7 1.344(8) .
C6 H6 0.9300 .
C7 C8 1.416(8) .
C7 H7 0.9300 .
C8 C9 1.358(8) .
C8 H8 0.9300 .
C9 C10 1.416(8) .
C9 H9 0.9300 .
C11 H11 0.9300 .
C12 C13 1.355(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.390(8) .
C14 C27 1.395(8) .
C15 C16 1.422(8) .
C15 C20 1.445(7) .
C16 C17 1.357(9) .
C16 H16 0.9300 .
C17 C18 1.416(8) .
C17 H17 0.9300 .
C18 C19 1.359(8) .
C18 H18 0.9300 .
C19 C20 1.417(8) .
C19 H19 0.9300 .
C20 C21 1.401(8) .
C21 C22 1.391(8) .
C22 C23 1.428(8) .
C22 C27 1.444(7) .
C23 C24 1.346(9) .
C23 H23 0.9300 .
C24 C25 1.427(9) .
C24 H24 0.9300 .
C25 C26 1.353(8) .
C25 H25 0.9300 .
C26 C27 1.424(8) .
C26 H26 0.9300 .
C28 H28 0.9300 .
C29 C30 1.351(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.347(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C35 1.396(7) .
C34 C40 1.431(7) 3_666
C34 C36 1.437(7) 3_666
C35 C36 1.388(7) .
C36 C37 1.431(7) .
C37 C38 1.354(8) .
C37 H37 0.9300 .
C38 C39 1.429(8) .
C38 H38 0.9300 .
C39 C40 1.337(8) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 O4A 1.283(17) .
C41 O4B 1.303(12) .
C41 C42 1.472(11) .
C42 F4B 1.247(11) .
C42 F6B 1.258(17) .
C42 F5B 1.27(2) .
C42 F5A 1.33(2) .
C42 F4A 1.409(14) .
C42 F6A 1.47(3) .
C43 C44 1.517(8) .
F5B F6B 1.51(4) .
O5 C50 1.413(8) .
O5 C51 1.416(7) .
O6 C49 1.400(8) .
O6 C52 1.433(9) .
C49 C50 1.493(9) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.484(9) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
O7 C46 1.375(9) .
O7 C47 1.411(9) .
O8 C45 1.398(9) .
O8 C48 1.405(9) .
C45 C46 1.501(11) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C47 C48 1.522(13) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
