#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:24:39 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/69/1556995.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_1556995
loop_
_publ_author_name
'Lustig, William P.'
'Shen, Zeqing'
'Teat, Simon J.'
'Javed, Nasir'
'Velasco, Ever'
'O'Carroll, Deirdre M.'
'Li, Jing'
_publ_section_title
;
 Rational design of a high-efficiency, multivariate metal--organic
 framework phosphor for white LED bulbs
;
_journal_issue                   7
_journal_name_full               'Chemical Science'
_journal_page_first              1814
_journal_page_last               1824
_journal_paper_doi               10.1039/C9SC05721H
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C54 H31.2 F0.8 O8 Zn2'
_chemical_formula_weight         953.93
_chemical_name_common            'LMOF-231-F0.2; Zn2(tcbpe)0.8(tcbpe-F)0.2'
_chemical_name_systematic        LMOF-305
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-13 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.208(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.1066(17)
_cell_length_b                   31.0733(15)
_cell_length_c                   11.8903(6)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.209
_cell_measurement_theta_min      2.509
_cell_volume                     13533.1(11)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_number            105129
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         28.248
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.936
_exptl_crystal_description       plate
_exptl_crystal_F_000             3891
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         12291
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0807
_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)+(0.0956P)²+50.4572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2374
_refine_ls_wR_factor_ref         0.2512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7195
_reflns_number_total             12291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc05721h2.cif
_cod_data_source_block           twin4_a_sq
_cod_depositor_comments
;Adding full bibliography for 1556995.cif.

 Adding full bibliography for 1556995.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C54 H31.20 F0.80 O8 Zn2'
_cod_database_code               1556995
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.991
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'
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 0.73041(2) 0.75092(2) 0.36474(5) 0.0335(2) Uani 1 1 d . . . . .
Zn2 Zn 0.76996(2) 0.75089(2) 0.13451(5) 0.0335(2) Uani 1 1 d . . . . .
C1 C 0.5000 0.97794(19) 0.7500 0.0357(18) Uani 1 2 d S T P . .
C2 C 0.5000 1.0225(2) 0.7500 0.040(2) Uani 1 2 d S T P . .
C3 C 0.53091(12) 0.95267(15) 0.7212(5) 0.0353(12) Uani 1 1 d . . . . .
C4 C 0.56770(16) 0.96178(17) 0.7676(6) 0.0524(16) Uani 1 1 d . . . . .
H4A H 0.5731 0.9853 0.8185 0.063 Uiso 1 1 calc R U . . .
C5 C 0.59583(14) 0.93691(18) 0.7397(5) 0.0454(14) Uani 1 1 d . . . . .
H5A H 0.6203 0.9436 0.7722 0.054 Uiso 1 1 calc R U . . .
C6 C 0.58911(13) 0.90179(16) 0.6644(5) 0.0391(13) Uani 1 1 d . . . . .
C7 C 0.55278(14) 0.89233(17) 0.6222(6) 0.0516(16) Uani 1 1 d . . . . .
H7A H 0.5471 0.8685 0.5726 0.062 Uiso 1 1 calc R U . . .
C8 C 0.52499(14) 0.91707(18) 0.6513(6) 0.0530(16) Uani 1 1 d . . . . .
H8A H 0.5005 0.9093 0.6220 0.064 Uiso 1 1 calc R U . . .
C9 C 0.61900(14) 0.87538(17) 0.6342(5) 0.0397(13) Uani 1 1 d . . . . .
C10 C 0.61373(16) 0.8492(2) 0.5390(6) 0.0637(19) Uani 1 1 d . . . . .
H10A H 0.5903 0.8480 0.4930 0.076 Uiso 1 1 calc R U . . .
C11 C 0.64175(15) 0.8249(2) 0.5097(6) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.6375 0.8079 0.4424 0.085 Uiso 0.9 1 calc R U P A 2
F1 F 0.6339(8) 0.8015(10) 0.413(3) 0.050 Uiso 0.1 1 d . U P B 1
C12 C 0.67586(12) 0.82452(17) 0.5754(4) 0.0362(12) Uani 1 1 d . . . . .
C13 C 0.68117(15) 0.8502(2) 0.6696(5) 0.0604(19) Uani 1 1 d . . . . .
H13A H 0.7046 0.8508 0.7157 0.072 Uiso 0.9 1 calc R U P C 1
F1' F 0.7127(8) 0.8539(7) 0.743(2) 0.050 Uiso 0.1 1 d . U P D 2
C14 C 0.65386(16) 0.8752(2) 0.7000(6) 0.065(2) Uani 1 1 d . . . . .
H14A H 0.6586 0.8927 0.7664 0.078 Uiso 1 1 calc R U . . .
C15 C 0.70533(13) 0.79643(17) 0.5451(5) 0.0397(13) Uani 1 1 d . . . . .
O1 O 0.69660(8) 0.77204(12) 0.4585(3) 0.0417(9) Uani 1 1 d . . . . .
O2 O 0.73633(9) 0.79857(11) 0.6053(3) 0.0406(9) Uani 1 1 d . . . . .
C16 C 0.52992(13) 1.04782(15) 0.7128(5) 0.0391(14) Uani 1 1 d . . . . .
C17 C 0.54865(18) 1.07779(19) 0.7859(6) 0.0628(19) Uani 1 1 d . . . . .
H17A H 0.5418 1.0818 0.8588 0.075 Uiso 1 1 calc R U . . .
C18 C 0.57609(18) 1.1015(2) 0.7582(6) 0.0621(18) Uani 1 1 d . . . . .
H18A H 0.5879 1.1216 0.8119 0.075 Uiso 1 1 calc R U . . .
C19 C 0.58775(14) 1.09758(17) 0.6543(5) 0.0431(14) Uani 1 1 d . . . . .
C20 C 0.56867(15) 1.0674(2) 0.5780(6) 0.0560(16) Uani 1 1 d . . . . .
H20A H 0.5755 1.0638 0.5049 0.067 Uiso 1 1 calc R U . . .
C21 C 0.54018(15) 1.04284(18) 0.6071(6) 0.0515(15) Uani 1 1 d . . . . .
H21A H 0.5278 1.0227 0.5544 0.062 Uiso 1 1 calc R U . . .
C22 C 0.61823(14) 1.12230(18) 0.6230(5) 0.0465(15) Uani 1 1 d . . . . .
C23 C 0.61758(17) 1.1389(2) 0.5140(6) 0.070(2) Uani 1 1 d . . . . .
H23A H 0.5976 1.1324 0.4560 0.084 Uiso 1 1 calc R U . . .
C24 C 0.64540(15) 1.1645(2) 0.4892(6) 0.063(2) Uani 1 1 d . . . . .
H24A H 0.6439 1.1760 0.4146 0.076 Uiso 1 1 calc R U . . .
C25 C 0.67552(13) 1.17399(17) 0.5693(5) 0.0419(14) Uani 1 1 d . . . . .
C26 C 0.67724(16) 1.15602(19) 0.6784(5) 0.0521(16) Uani 1 1 d . . . . .
H26A H 0.6980 1.1608 0.7348 0.062 Uiso 0.8 1 calc R U P E 2
F2 F 0.7026(4) 1.1683(5) 0.7663(14) 0.050 Uiso 0.2 1 d . U P F 1
C27 C 0.64898(17) 1.13165(19) 0.7032(5) 0.0525(16) Uani 1 1 d . . . . .
H27A H 0.6503 1.1206 0.7783 0.063 Uiso 1 1 calc R U . . .
C28 C 0.70496(12) 1.20257(16) 0.5420(5) 0.0360(13) Uani 1 1 d . . . . .
O3 O 0.69642(9) 1.22731(11) 0.4574(3) 0.0414(9) Uani 1 1 d . . . . .
O4 O 0.73559(9) 1.20061(11) 0.6015(3) 0.0401(9) Uani 1 1 d . . . . .
C29 C 0.5000 0.5228(2) -0.2500 0.0353(18) Uani 1 2 d S T P . .
C30 C 0.5000 0.4795(2) -0.2500 0.0372(18) Uani 1 2 d S T P . .
C31 C 0.53145(13) 0.54840(14) -0.1918(4) 0.0349(12) Uani 1 1 d . . . . .
C32 C 0.56782(14) 0.54008(16) -0.1997(5) 0.0432(13) Uani 1 1 d . . . . .
H32A H 0.5733 0.5168 -0.2458 0.052 Uiso 1 1 calc R U . . .
C33 C 0.59580(13) 0.56411(17) -0.1440(5) 0.0423(13) Uani 1 1 d . . . . .
H33A H 0.6202 0.5570 -0.1514 0.051 Uiso 1 1 calc R U . . .
C34 C 0.58924(13) 0.59923(15) -0.0760(5) 0.0374(13) Uani 1 1 d . . . . .
C35 C 0.55263(15) 0.60868(16) -0.0689(5) 0.0455(14) Uani 1 1 d . . . . .
H35A H 0.5471 0.6323 -0.0238 0.055 Uiso 1 1 calc R U . . .
C36 C 0.52489(14) 0.58448(17) -0.1258(5) 0.0468(15) Uani 1 1 d . . . . .
H36A H 0.5004 0.5921 -0.1209 0.056 Uiso 1 1 calc R U . . .
C37 C 0.61935(14) 0.62570(16) -0.0138(4) 0.0376(13) Uani 1 1 d . . . . .
C38 C 0.65355(15) 0.62573(19) -0.0448(5) 0.0543(17) Uani 1 1 d . . . . .
H38A H 0.6578 0.6084 -0.1072 0.065 Uiso 1 1 calc R U . . .
C39 C 0.68164(14) 0.6498(2) 0.0114(5) 0.0528(16) Uani 1 1 d . . . . .
H39A H 0.7052 0.6482 -0.0103 0.063 Uiso 0.9 1 calc R U P G 1
F3' F 0.7115(8) 0.6464(10) -0.025(3) 0.050 Uiso 0.1 1 d . U P H 2
C40 C 0.67569(14) 0.67660(17) 0.1003(5) 0.0395(13) Uani 1 1 d . . . . .
C41 C 0.64188(15) 0.6776(2) 0.1312(5) 0.0550(17) Uani 1 1 d . . . . .
H41A H 0.6375 0.6957 0.1919 0.066 Uiso 0.9 1 calc R U P I 2
F3 F 0.6342(8) 0.6973(10) 0.211(3) 0.050 Uiso 0.1 1 d . U P J 1
C42 C 0.61379(15) 0.6522(2) 0.0744(5) 0.0579(18) Uani 1 1 d . . . . .
H42A H 0.5904 0.6532 0.0971 0.069 Uiso 1 1 calc R U . . .
C43 C 0.70562(13) 0.70447(17) 0.1610(5) 0.0375(13) Uani 1 1 d . . . . .
O5 O 0.69678(8) 0.72982(11) 0.2353(3) 0.0382(9) Uani 1 1 d . . . . .
O6 O 0.73660(9) 0.70141(11) 0.1330(3) 0.0398(9) Uani 1 1 d . . . . .
C44 C 0.53008(13) 0.45398(15) -0.1832(5) 0.0402(14) Uani 1 1 d . . . . .
C45 C 0.54057(14) 0.45806(16) -0.0674(5) 0.0427(13) Uani 1 1 d . . . . .
H45A H 0.5279 0.4778 -0.0266 0.051 Uiso 1 1 calc R U . . .
C46 C 0.56864(14) 0.43449(17) -0.0092(5) 0.0475(15) Uani 1 1 d . . . . .
H46A H 0.5754 0.4384 0.0706 0.057 Uiso 1 1 calc R U . . .
C47 C 0.58771(14) 0.40434(16) -0.0670(5) 0.0435(14) Uani 1 1 d . . . . .
C48 C 0.57598(17) 0.39968(18) -0.1826(5) 0.0557(17) Uani 1 1 d . . . . .
H48A H 0.5878 0.3792 -0.2235 0.067 Uiso 1 1 calc R U . . .
C49 C 0.54857(16) 0.42307(18) -0.2392(6) 0.0581(18) Uani 1 1 d . . . . .
H49A H 0.5415 0.4187 -0.3187 0.070 Uiso 1 1 calc R U . . .
C50 C 0.61824(14) 0.37868(17) -0.0061(5) 0.0447(14) Uani 1 1 d . . . . .
C51 C 0.61775(16) 0.3628(2) 0.1034(6) 0.0591(18) Uani 1 1 d . . . . .
H51A H 0.5977 0.3694 0.1411 0.071 Uiso 1 1 calc R U . . .
C52 C 0.64609(16) 0.3373(2) 0.1585(6) 0.0577(17) Uani 1 1 d . . . . .
H52A H 0.6454 0.3271 0.2334 0.069 Uiso 1 1 calc R U . . .
C53 C 0.67508(14) 0.32713(17) 0.1048(5) 0.0431(14) Uani 1 1 d . . . . .
C54 C 0.67681(17) 0.3440(2) -0.0028(5) 0.0573(18) Uani 1 1 d . . . . .
H54A H 0.6975 0.3386 -0.0384 0.069 Uiso 0.8 1 calc R U P K 2
F4 F 0.7020(4) 0.3316(5) -0.0646(14) 0.050 Uiso 0.2 1 d . U P L 1
C55 C 0.64841(17) 0.3686(2) -0.0571(5) 0.0556(17) Uani 1 1 d . . . . .
H55A H 0.6494 0.3790 -0.1317 0.067 Uiso 1 1 calc R U . . .
C56 C 0.70461(13) 0.29855(17) 0.1628(5) 0.0401(14) Uani 1 1 d . . . . .
O7 O 0.69604(8) 0.27423(12) 0.2412(3) 0.0442(10) Uani 1 1 d . . . . .
O8 O 0.73525(9) 0.29964(11) 0.1319(3) 0.0414(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0132 0.0074
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
F F 0.0211 0.0125
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Zn Zn 0.2282 1.6718
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
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
O1 Zn1 O5 100.31(14) . .
O1 Zn1 O2 127.61(16) . 7_666
O5 Zn1 O2 100.68(14) . 7_666
O1 Zn1 O8 101.85(14) . 4_655
O5 Zn1 O8 127.44(16) . 4_655
O2 Zn1 O8 102.21(15) 7_666 4_655
O7 Zn2 O3 100.02(15) 4_655 4_645
O7 Zn2 O6 129.34(16) 4_655 .
O3 Zn2 O6 99.25(14) 4_645 .
O7 Zn2 O4 100.86(15) 4_655 6_575
O3 Zn2 O4 129.30(16) 4_645 6_575
O6 Zn2 O4 102.06(15) . 6_575
C2 C1 C3 122.2(3) . .
C2 C1 C3 122.2(3) . 2_656
C3 C1 C3 115.7(5) . 2_656
C1 C2 C16 122.0(3) . .
C1 C2 C16 122.0(3) . 2_656
C16 C2 C16 116.1(5) . 2_656
C8 C3 C4 116.4(4) . .
C8 C3 C1 120.8(4) . .
C4 C3 C1 122.7(4) . .
C5 C4 C3 120.9(5) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C4 C5 C6 121.5(5) . .
C4 C5 H5A 119.3 . .
C6 C5 H5A 119.3 . .
C7 C6 C5 117.1(4) . .
C7 C6 C9 121.3(5) . .
C5 C6 C9 121.6(5) . .
C8 C7 C6 120.9(5) . .
C8 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C7 C8 C3 123.1(5) . .
C7 C8 H8A 118.4 . .
C3 C8 H8A 118.4 . .
C10 C9 C14 116.9(5) . .
C10 C9 C6 121.0(5) . .
C14 C9 C6 122.1(5) . .
C11 C10 C9 121.2(5) . .
C11 C10 H10A 119.4 . .
C9 C10 H10A 119.4 . .
F1 C11 C10 116.2(14) . .
F1 C11 C12 122.2(14) . .
C10 C11 C12 121.6(5) . .
C10 C11 H11A 119.2 . .
C12 C11 H11A 119.2 . .
C13 C12 C11 117.4(4) . .
C13 C12 C15 121.8(5) . .
C11 C12 C15 120.8(5) . .
F1' C13 C12 125.4(14) . .
F1' C13 C14 112.4(14) . .
C12 C13 C14 122.2(5) . .
C12 C13 H13A 118.9 . .
C14 C13 H13A 118.9 . .
C13 C14 C9 120.7(6) . .
C13 C14 H14A 119.7 . .
C9 C14 H14A 119.7 . .
O2 C15 O1 125.6(4) . .
O2 C15 C12 118.2(5) . .
O1 C15 C12 116.2(4) . .
C15 O1 Zn1 124.4(3) . .
C15 O2 Zn1 123.5(3) . 7_666
C21 C16 C17 117.6(5) . .
C21 C16 C2 122.8(5) . .
C17 C16 C2 119.6(5) . .
C18 C17 C16 122.7(6) . .
C18 C17 H17A 118.6 . .
C16 C17 H17A 118.6 . .
C17 C18 C19 122.1(6) . .
C17 C18 H18A 118.9 . .
C19 C18 H18A 118.9 . .
C18 C19 C20 115.9(5) . .
C18 C19 C22 123.2(5) . .
C20 C19 C22 120.9(5) . .
C21 C20 C19 121.8(6) . .
C21 C20 H20A 119.1 . .
C19 C20 H20A 119.1 . .
C16 C21 C20 119.8(6) . .
C16 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
C23 C22 C27 116.7(5) . .
C23 C22 C19 122.2(6) . .
C27 C22 C19 121.0(5) . .
C24 C23 C22 120.9(6) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C23 C24 C25 122.0(6) . .
C23 C24 H24A 119.0 . .
C25 C24 H24A 119.0 . .
C24 C25 C26 117.7(5) . .
C24 C25 C28 121.4(5) . .
C26 C25 C28 120.9(5) . .
F2 C26 C27 117.1(8) . .
F2 C26 C25 121.9(8) . .
C27 C26 C25 119.9(5) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C26 C27 C22 122.7(5) . .
C26 C27 H27A 118.6 . .
C22 C27 H27A 118.6 . .
O4 C28 O3 125.0(4) . .
O4 C28 C25 119.0(4) . .
O3 C28 C25 116.0(4) . .
C28 O3 Zn2 125.3(3) . 4_655
C28 O4 Zn2 125.5(3) . 6_576
C30 C29 C31 122.3(3) . .
C30 C29 C31 122.3(3) . 2_654
C31 C29 C31 115.4(5) . 2_654
C29 C30 C44 122.2(3) . 2_654
C29 C30 C44 122.2(3) . .
C44 C30 C44 115.7(6) 2_654 .
C32 C31 C36 116.1(4) . .
C32 C31 C29 124.5(4) . .
C36 C31 C29 119.4(4) . .
C33 C32 C31 122.5(5) . .
C33 C32 H32A 118.8 . .
C31 C32 H32A 118.8 . .
C32 C33 C34 121.2(5) . .
C32 C33 H33A 119.4 . .
C34 C33 H33A 119.4 . .
C33 C34 C35 117.1(4) . .
C33 C34 C37 122.1(5) . .
C35 C34 C37 120.8(5) . .
C36 C35 C34 121.0(5) . .
C36 C35 H35A 119.5 . .
C34 C35 H35A 119.5 . .
C35 C36 C31 122.0(5) . .
C35 C36 H36A 119.0 . .
C31 C36 H36A 119.0 . .
C42 C37 C38 117.4(5) . .
C42 C37 C34 121.2(5) . .
C38 C37 C34 121.3(5) . .
C39 C38 C37 122.2(5) . .
C39 C38 H38A 118.9 . .
C37 C38 H38A 118.9 . .
F3' C39 C38 115.5(15) . .
F3' C39 C40 124.6(15) . .
C38 C39 C40 119.8(5) . .
C38 C39 H39A 120.1 . .
C40 C39 H39A 120.1 . .
C41 C40 C39 118.9(5) . .
C41 C40 C43 120.0(5) . .
C39 C40 C43 121.1(5) . .
F3 C41 C40 124.8(16) . .
F3 C41 C42 114.7(16) . .
C40 C41 C42 120.4(5) . .
C40 C41 H41A 119.8 . .
C42 C41 H41A 119.8 . .
C37 C42 C41 121.1(5) . .
C37 C42 H42A 119.4 . .
C41 C42 H42A 119.4 . .
O6 C43 O5 125.8(4) . .
O6 C43 C40 118.0(4) . .
O5 C43 C40 116.2(4) . .
C43 O5 Zn1 124.1(3) . .
C43 O6 Zn2 122.7(3) . .
C45 C44 C49 117.1(5) . .
C45 C44 C30 123.5(5) . .
C49 C44 C30 119.4(5) . .
C46 C45 C44 121.8(5) . .
C46 C45 H45A 119.1 . .
C44 C45 H45A 119.1 . .
C45 C46 C47 120.5(5) . .
C45 C46 H46A 119.7 . .
C47 C46 H46A 119.7 . .
C48 C47 C46 116.7(5) . .
C48 C47 C50 121.7(5) . .
C46 C47 C50 121.5(5) . .
C49 C48 C47 122.4(6) . .
C49 C48 H48A 118.8 . .
C47 C48 H48A 118.8 . .
C48 C49 C44 121.4(6) . .
C48 C49 H49A 119.3 . .
C44 C49 H49A 119.3 . .
C55 C50 C51 117.3(5) . .
C55 C50 C47 121.0(5) . .
C51 C50 C47 121.7(5) . .
C52 C51 C50 121.2(6) . .
C52 C51 H51A 119.4 . .
C50 C51 H51A 119.4 . .
C53 C52 C51 120.0(6) . .
C53 C52 H52A 120.0 . .
C51 C52 H52A 120.0 . .
C52 C53 C54 119.7(5) . .
C52 C53 C56 119.6(5) . .
C54 C53 C56 120.7(5) . .
F4 C54 C55 116.9(9) . .
F4 C54 C53 122.4(8) . .
C55 C54 C53 119.7(6) . .
C55 C54 H54A 120.1 . .
C53 C54 H54A 120.1 . .
C54 C55 C50 121.9(6) . .
C54 C55 H55A 119.0 . .
C50 C55 H55A 119.0 . .
O8 C56 O7 125.0(4) . .
O8 C56 C53 118.9(5) . .
O7 C56 C53 116.0(4) . .
C56 O7 Zn2 125.0(3) . 4_645
C56 O8 Zn1 126.0(3) . 4_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.922(3) .
Zn1 O5 1.934(3) .
Zn1 O2 1.968(3) 7_666
Zn1 O8 1.975(3) 4_655
Zn2 O7 1.925(3) 4_655
Zn2 O3 1.930(3) 4_645
Zn2 O6 1.972(3) .
Zn2 O4 1.973(3) 6_575
C1 C2 1.386(9) .
C1 C3 1.475(5) .
C1 C3 1.475(5) 2_656
C2 C16 1.484(5) .
C2 C16 1.484(5) 2_656
C3 C8 1.380(8) .
C3 C4 1.417(8) .
C4 C5 1.381(7) .
C4 H4A 0.9500 .
C5 C6 1.409(7) .
C5 H5A 0.9500 .
C6 C7 1.392(7) .
C6 C9 1.469(6) .
C7 C8 1.374(7) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 C10 1.383(8) .
C9 C14 1.401(8) .
C10 C11 1.375(7) .
C10 H10A 0.9500 .
C11 F1 1.35(3) .
C11 C12 1.377(7) .
C11 H11A 0.9500 .
C12 C13 1.364(7) .
C12 C15 1.488(6) .
C13 F1' 1.35(3) .
C13 C14 1.371(7) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 O2 1.255(6) .
C15 O1 1.279(6) .
O2 Zn1 1.968(3) 7_666
C16 C21 1.378(8) .
C16 C17 1.383(8) .
C17 C18 1.339(8) .
C17 H17A 0.9500 .
C18 C19 1.378(8) .
C18 H18A 0.9500 .
C19 C20 1.414(8) .
C19 C22 1.464(7) .
C20 C21 1.392(7) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.391(8) .
C22 C27 1.396(8) .
C23 C24 1.372(8) .
C23 H23A 0.9500 .
C24 C25 1.379(8) .
C24 H24A 0.9500 .
C25 C26 1.405(8) .
C25 C28 1.484(6) .
C26 F2 1.344(17) .
C26 C27 1.363(7) .
C26 H26A 0.9500 .
C27 H27A 0.9500 .
C28 O4 1.240(5) .
C28 O3 1.266(5) .
O3 Zn2 1.929(3) 4_655
O4 Zn2 1.973(3) 6_576
C29 C30 1.346(9) .
C29 C31 1.488(5) .
C29 C31 1.488(5) 2_654
C30 C44 1.491(6) 2_654
C30 C44 1.491(6) .
C31 C32 1.392(7) .
C31 C36 1.412(7) .
C32 C33 1.362(7) .
C32 H32A 0.9500 .
C33 C34 1.403(7) .
C33 H33A 0.9500 .
C34 C35 1.406(7) .
C34 C37 1.485(6) .
C35 C36 1.364(7) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 C42 1.374(7) .
C37 C38 1.377(7) .
C38 C39 1.367(7) .
C38 H38A 0.9500 .
C39 F3' 1.26(3) .
C39 C40 1.390(7) .
C39 H39A 0.9500 .
C40 C41 1.363(7) .
C40 C43 1.499(6) .
C41 F3 1.20(3) .
C41 C42 1.393(7) .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 O6 1.250(6) .
C43 O5 1.266(6) .
C44 C45 1.376(7) .
C44 C49 1.408(8) .
C45 C46 1.367(7) .
C45 H45A 0.9500 .
C46 C47 1.417(8) .
C46 H46A 0.9500 .
C47 C48 1.381(8) .
C47 C50 1.477(6) .
C48 C49 1.341(7) .
C48 H48A 0.9500 .
C49 H49A 0.9500 .
C50 C55 1.392(8) .
C50 C51 1.396(8) .
C51 C52 1.393(7) .
C51 H51A 0.9500 .
C52 C53 1.373(8) .
C52 H52A 0.9500 .
C53 C54 1.393(7) .
C53 C56 1.491(7) .
C54 F4 1.333(16) .
C54 C55 1.376(7) .
C54 H54A 0.9500 .
C55 H55A 0.9500 .
C56 O8 1.250(6) .
C56 O7 1.279(6) .
O7 Zn2 1.925(3) 4_645
O8 Zn1 1.975(3) 4_645
