# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

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

data_twin4_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1946919'
loop_
_audit_author_name
_audit_author_address
'Simon Teat'
;Lawrence Berkeley National Laboratory
United States of America
;
_audit_update_record             
;
2019-08-13 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        LMOF-305
_chemical_name_common            'LMOF-231-F0.2; Zn2(tcbpe)0.8(tcbpe-F)0.2'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H31.20 F0.80 O8 Zn2'
_chemical_formula_weight         953.93

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   37.1066(17)
_cell_length_b                   31.0733(15)
_cell_length_c                   11.8903(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.208(2)
_cell_angle_gamma                90
_cell_volume                     13533.1(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.509
_cell_measurement_theta_max      28.209

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.936
_exptl_crystal_F_000             3891
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.943
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            105129
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         28.248
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             12291
_reflns_number_gt                7195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 Several crystals were tried and this was the best crystal. The diffraction
 pattern showed twinning. Using Cell_now two orientation matices were
 determined. The data were integrated using the two matrices in SAINT. SAINT
 determined the transformation between the two cells to be -1 0 -1 0 -1 0 0 0 1.
 TWINABS was used to produce a merged HKLF4 file, for structure solution and
 initial refinement, and HKLF5 file for final structure refinement. The HKLF5
 file contained the merged reflections first component and those that overlapped
 with this component, which were split into 2 reflection. TWINABS indicated the
 twin faction to be 50:50 The structure was solved using the HKLF4 file, however
 the best refinement was given by the HKLF4 file. 
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms
 were placed geometrically, then constrained and refined using a
 riding model. One FLAT comment was used to keep F1' in the plane
 with is phenyl ring.
 Once the modelling of the framework was complete attempts were made
 to locate the solvent molecules (DMA) and water. However,
 no meaningful molecules could be found, in the difference map and
 so SQUEEZE was used. SQUEEZE reported Solvent Accessible Volume of
 6290 Ang3 and Electrons Found in S.A.V. to be 1245. As there is a
 mixture of solvents used is was not possible to approximate the
 amount of solvent no solvent was included in the chemical formula.
;
_vrf_PLAT029_twin4_a_sq          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Note  
RESPONSE: These reflections were reject by SAINT and TWINABS during data
 processing.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²+50.4572P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12291
_refine_ls_number_parameters     597
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2512
_refine_ls_wR_factor_gt          0.2374
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.922(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 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 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 ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.091



_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_preparation       Luminescent
