# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_h_sq
_database_code_depnum_ccdc_archive 'CCDC 1944069'
loop_
_audit_author_name
_audit_author_address
'Lei Hou'
;Northwest University
China
;
_audit_update_record             
;
2019-07-30 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14.50 H13.75 F1.75 N6.50 O3 Zn1.50'
_chemical_formula_weight         458.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.196(2)
_cell_length_b                   19.408(2)
_cell_length_c                   20.285(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6375.9(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2679
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      22.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   0.6517
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.164
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17202
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.452
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6234
_reflns_number_gt                4391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+5.5908P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6234
_refine_ls_number_parameters     278
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.22060(4) 0.0193(2) Uani 1 2 d S T P . .
Zn2 Zn 0.37381(4) -0.00001(10) 0.08396(3) 0.0282(2) Uani 1 1 d . . . . .
O4 O 0.5000 0.0000 0.1180(2) 0.0154(10) Uani 1 2 d S T P . .
N7 N 0.5000 0.0000 0.3256(3) 0.0310(16) Uani 1 2 d S TU P . .
C16 C 0.5000 0.0000 0.4643(4) 0.038(2) Uani 1 2 d S TU P . .
N2 N 0.4055(6) 0.0772(4) 0.2133(5) 0.044(2) Uani 1 1 d D U . . .
C15 C 0.5026(12) 0.0599(4) 0.4278(3) 0.0504(19) Uani 1 1 d . U . . .
H15 H 0.5008 0.1022 0.4492 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5077(10) 0.0581(4) 0.3589(3) 0.040(2) Uani 1 1 d . U . . .
H14 H 0.5168 0.0989 0.3360 0.048 Uiso 1 1 calc R U . . .
N3 N 0.3537(7) 0.0777(5) 0.1508(5) 0.056(3) Uani 1 1 d D U . . .
C1 C 0.3204(6) 0.1611(5) 0.2111(5) 0.043(2) Uani 1 1 d . U . . .
N1 N 0.3810(5) 0.1275(4) 0.2451(4) 0.0496(19) Uani 1 1 d . U . . .
C2 C 0.2742(6) 0.2188(4) 0.2351(4) 0.074(3) Uani 1 1 d G U . . .
C3 C 0.2914(5) 0.2453(5) 0.2973(4) 0.092(4) Uani 1 1 d G U . . .
H3 H 0.3315 0.2247 0.3235 0.111 Uiso 1 1 calc R U . . .
C4 C 0.2488(6) 0.3027(5) 0.3203(3) 0.094(4) Uani 1 1 d G U . . .
H4 H 0.2604 0.3204 0.3618 0.113 Uiso 1 1 calc R U . . .
C5 C 0.1890(6) 0.3336(4) 0.2811(4) 0.074(3) Uani 1 1 d G U . . .
C6 C 0.1717(5) 0.3071(4) 0.2189(4) 0.111(4) Uani 1 1 d DG U . . .
C7 C 0.2143(6) 0.2497(5) 0.1959(3) 0.097(4) Uani 1 1 d G U . . .
H7 H 0.2027 0.2320 0.1544 0.117 Uiso 1 1 calc R U . . .
C8 C 0.1380(7) 0.3928(6) 0.3096(6) 0.058(2) Uani 1 1 d . U . . .
O2 O 0.0894(6) 0.4234(5) 0.2785(6) 0.073(3) Uani 1 1 d . U . . .
O1 O 0.1492(7) 0.4155(5) 0.3631(5) 0.075(3) Uani 1 1 d . U . . .
N5 N 0.2629(12) 0.000(2) 0.0343(7) 0.036(3) Uani 0.5 1 d . U P . .
N6 N 0.1867(7) 0.0013(15) 0.0561(6) 0.047(2) Uani 0.5 1 d . U P . .
C13 C 0.2168(12) 0.0000 0.0000 0.047(3) Uani 0.5 2 d S TU P . .
O3 O 0.2497(12) -0.0110(15) 0.0559(7) 0.052(4) Uani 0.5 1 d . U P . .
C9 C 0.1329(6) 0.0000 0.0000 0.060(3) Uani 1 2 d S TU P . .
C11 C 0.0000 0.0000 0.0585(6) 0.096(4) Uani 1 2 d S TU P B .
H11 H 0.0280 0.0000 0.1002 0.116 Uiso 0.5 1 d R U P . .
C10 C 0.0510(12) 0.0000 0.0000 0.070(5) Uani 0.5 2 d S TU P . .
C12 C -0.0807(11) 0.0001(3) 0.0570(9) 0.104(5) Uani 0.5 1 d . U P . .
H12 H -0.1073 0.0000 0.0993 0.124 Uiso 0.25 1 d R U P A 1
F2 F -0.1186(15) 0.0001(5) 0.1162(14) 0.138(7) Uani 0.25 1 d . U P B 2
N4 N 0.3053(5) 0.1263(5) 0.1539(4) 0.059(2) Uani 1 1 d . U . . .
F1 F 0.1162(8) 0.3326(8) 0.1781(7) 0.261(8) Uani 1 1 d D U . . .
F3 F 0.4181(9) 0.0000 0.0000 0.049(4) Uani 0.36 2 d S TU P . .
F3' F 0.4156(6) 0.0650(8) 0.0019(13) 0.046(3) Uani 0.32 1 d . U P . .
C17 C 0.294(3) 0.2994(19) 0.5087(18) 0.47(2) Uani 1 1 d D U . . .
H17A H 0.2936 0.3363 0.5403 0.706 Uiso 1 1 calc R U . . .
H17B H 0.3063 0.3176 0.4658 0.706 Uiso 1 1 calc R U . . .
H17C H 0.2408 0.2776 0.5080 0.706 Uiso 1 1 calc R U . . .
N8 N 0.356(3) 0.249(2) 0.5270(16) 0.50(2) Uani 1 1 d D U . . .
H8A H 0.3452 0.2337 0.5672 0.606 Uiso 1 1 calc R U . . .
H8B H 0.4052 0.2704 0.5285 0.606 Uiso 1 1 calc R U . . .
C18 C 0.362(4) 0.191(2) 0.482(2) 0.49(2) Uani 1 1 d D U . . .
H18D H 0.4039 0.1603 0.4967 0.733 Uiso 1 1 calc R U . . .
H18C H 0.3096 0.1678 0.4808 0.733 Uiso 1 1 calc R U . . .
H18A H 0.3750 0.2078 0.4386 0.733 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 2.076(10) 8 ?
Zn1 O2 2.076(10) 7_545 ?
Zn1 O4 2.081(5) . ?
Zn1 N7 2.129(6) . ?
Zn1 N2 2.147(9) . ?
Zn1 N2 2.148(9) 2_655 ?
Zn2 F3 1.848(5) . ?
Zn2 O1 1.995(9) 7_545 ?
Zn2 N3 2.054(9) . ?
Zn2 N5 2.060(19) . ?
Zn2 O3 2.10(2) . ?
Zn2 O4 2.1574(16) . ?
Zn2 F3' 2.20(2) . ?
Zn2 F3' 2.25(2) 4 ?
O4 Zn2 2.1573(16) 2_655 ?
N7 C14 1.320(8) 2_655 ?
N7 C14 1.320(8) . ?
C16 C15 1.379(8) . ?
C16 C15 1.379(8) 2_655 ?
C16 C16 1.448(15) 3_656 ?
N2 N1 1.236(11) . ?
N2 N3 1.521(10) . ?
C15 C14 1.401(9) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
N3 N4 1.228(12) . ?
C1 N4 1.364(12) . ?
C1 N1 1.366(11) . ?
C1 C2 1.432(10) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 C8 1.528(12) . ?
C6 F1 1.318(10) . ?
C6 C7 1.3900 . ?
C7 H7 0.9300 . ?
C8 O2 1.170(13) . ?
C8 O1 1.187(13) . ?
O2 Zn1 2.076(10) 7 ?
O1 Zn2 1.995(9) 7 ?
N5 O3 0.53(3) . ?
N5 C13 1.02(2) . ?
N5 N6 1.31(2) . ?
N5 N5 1.39(3) 4 ?
N5 O3 1.85(2) 4 ?
N6 O3 1.05(2) . ?
N6 C13 1.239(13) . ?
N6 C9 1.434(13) . ?
N6 F2 1.64(3) 2 ?
N6 C12 1.72(2) 2 ?
C13 N5 1.02(2) 4 ?
C13 N6 1.239(13) 4 ?
C13 O3 1.271(19) 4 ?
C13 O3 1.271(19) . ?
C13 C9 1.36(2) . ?
O3 N5 1.85(2) 4 ?
C9 C10 1.33(2) . ?
C9 C12 1.433(18) 3 ?
C9 C12 1.433(18) 2 ?
C9 N6 1.434(13) 4 ?
C11 C12 1.307(17) . ?
C11 C12 1.307(17) 2 ?
C11 C10 1.446(15) . ?
C11 C10 1.446(15) 2 ?
C11 H11 0.9599 . ?
C10 C12 1.25(2) 2 ?
C10 C12 1.25(2) 3 ?
C10 C11 1.446(15) 3 ?
C10 C10 1.65(4) 2 ?
C12 C10 1.25(2) 2 ?
C12 F2 1.35(3) . ?
C12 C9 1.433(18) 2 ?
C12 N6 1.72(2) 2 ?
C12 H12 0.9601 . ?
F2 N6 1.64(3) 2 ?
F3 F3' 1.263(16) 4 ?
F3 F3' 1.263(16) . ?
F3 Zn2 1.848(5) 4 ?
F3' Zn2 2.25(2) 4 ?
C17 N8 1.448(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N8 C18 1.453(14) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
C18 H18D 0.9600 . ?
C18 H18C 0.9600 . ?
C18 H18A 0.9600 . ?

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
O2 Zn1 O2 179.0(6) 8 7_545 ?
O2 Zn1 O4 90.5(3) 8 . ?
O2 Zn1 O4 90.5(3) 7_545 . ?
O2 Zn1 N7 89.5(3) 8 . ?
O2 Zn1 N7 89.5(3) 7_545 . ?
O4 Zn1 N7 180.0 . . ?
O2 Zn1 N2 89.9(3) 8 . ?
O2 Zn1 N2 90.2(3) 7_545 . ?
O4 Zn1 N2 86.0(3) . . ?
N7 Zn1 N2 94.0(3) . . ?
O2 Zn1 N2 90.2(3) 8 2_655 ?
O2 Zn1 N2 89.9(3) 7_545 2_655 ?
O4 Zn1 N2 86.0(3) . 2_655 ?
N7 Zn1 N2 94.0(3) . 2_655 ?
N2 Zn1 N2 172.1(5) . 2_655 ?
F3 Zn2 O1 124.7(3) . 7_545 ?
F3 Zn2 N3 132.0(3) . . ?
O1 Zn2 N3 102.6(3) 7_545 . ?
F3 Zn2 N5 83.5(5) . . ?
O1 Zn2 N5 95.7(9) 7_545 . ?
N3 Zn2 N5 100.7(9) . . ?
F3 Zn2 O3 97.0(5) . . ?
O1 Zn2 O3 83.3(7) 7_545 . ?
N3 Zn2 O3 95.9(7) . . ?
N5 Zn2 O3 14.6(7) . . ?
F3 Zn2 O4 85.9(4) . . ?
O1 Zn2 O4 90.3(3) 7_545 . ?
N3 Zn2 O4 86.5(3) . . ?
N5 Zn2 O4 169.4(4) . . ?
O3 Zn2 O4 173.5(7) . . ?
F3 Zn2 F3' 35.1(5) . . ?
O1 Zn2 F3' 159.7(6) 7_545 . ?
N3 Zn2 F3' 97.3(6) . . ?
N5 Zn2 F3' 84.2(8) . . ?
O3 Zn2 F3' 98.5(6) . . ?
O4 Zn2 F3' 87.2(4) . . ?
F3 Zn2 F3' 34.1(4) . 4 ?
O1 Zn2 F3' 90.7(5) 7_545 4 ?
N3 Zn2 F3' 165.5(5) . 4 ?
N5 Zn2 F3' 83.3(8) . 4 ?
O3 Zn2 F3' 91.2(7) . 4 ?
O4 Zn2 F3' 87.9(4) . 4 ?
F3' Zn2 F3' 69.1(7) . 4 ?
Zn1 O4 Zn2 108.69(11) . 2_655 ?
Zn1 O4 Zn2 108.68(11) . . ?
Zn2 O4 Zn2 142.6(2) 2_655 . ?
C14 N7 C14 118.4(8) 2_655 . ?
C14 N7 Zn1 120.8(4) 2_655 . ?
C14 N7 Zn1 120.8(4) . . ?
C15 C16 C15 115.0(8) . 2_655 ?
C15 C16 C16 122.5(4) . 3_656 ?
C15 C16 C16 122.5(4) 2_655 3_656 ?
N1 N2 N3 104.7(8) . . ?
N1 N2 Zn1 138.1(8) . . ?
N3 N2 Zn1 117.1(6) . . ?
C16 C15 C14 121.1(7) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
N7 C14 C15 121.8(7) . . ?
N7 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
N4 N3 N2 108.3(9) . . ?
N4 N3 Zn2 134.4(8) . . ?
N2 N3 Zn2 117.3(7) . . ?
N4 C1 N1 108.8(8) . . ?
N4 C1 C2 125.7(8) . . ?
N1 C1 C2 125.2(8) . . ?
N2 N1 C1 110.1(8) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.5(6) . . ?
C7 C2 C1 120.5(6) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 119.0(7) . . ?
C6 C5 C8 120.8(7) . . ?
F1 C6 C7 115.4(9) . . ?
F1 C6 C5 124.6(9) . . ?
C7 C6 C5 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O2 C8 O1 114.0(12) . . ?
O2 C8 C5 122.8(11) . . ?
O1 C8 C5 122.9(11) . . ?
C8 O2 Zn1 145.9(10) . 7 ?
C8 O1 Zn2 140.4(10) . 7 ?
O3 N5 C13 106(5) . . ?
O3 N5 N6 50(4) . . ?
C13 N5 N6 62.7(13) . . ?
O3 N5 N5 146(7) . 4 ?
C13 N5 N5 47.0(12) . 4 ?
N6 N5 N5 109.8(9) . 4 ?
O3 N5 O3 145(5) . 4 ?
C13 N5 O3 40.8(12) . 4 ?
N6 N5 O3 102.9(17) . 4 ?
N5 N5 O3 9(2) 4 4 ?
O3 N5 Zn2 87(4) . . ?
C13 N5 Zn2 166.3(15) . . ?
N6 N5 Zn2 130.9(11) . . ?
N5 N5 Zn2 119.3(4) 4 . ?
O3 N5 Zn2 125.6(13) 4 . ?
O3 N6 C13 66.9(12) . . ?
O3 N6 N5 22.7(17) . . ?
C13 N6 N5 47.0(11) . . ?
O3 N6 C9 125.7(15) . . ?
C13 N6 C9 60.6(11) . . ?
N5 N6 C9 107.6(11) . . ?
O3 N6 F2 130.8(17) . 2 ?
C13 N6 F2 160.9(16) . 2 ?
N5 N6 F2 151.9(14) . 2 ?
C9 N6 F2 100.4(11) . 2 ?
O3 N6 C12 166(3) . 2 ?
C13 N6 C12 113.8(13) . 2 ?
N5 N6 C12 160.7(13) . 2 ?
C9 N6 C12 53.2(8) . 2 ?
F2 N6 C12 47.2(11) 2 2 ?
N5 C13 N5 86(2) 4 . ?
N5 C13 N6 70.2(10) 4 4 ?
N5 C13 N6 156(2) . 4 ?
N5 C13 N6 156(2) 4 . ?
N5 C13 N6 70.2(10) . . ?
N6 C13 N6 134(2) 4 . ?
N5 C13 O3 23.7(16) 4 4 ?
N5 C13 O3 108(2) . 4 ?
N6 C13 O3 49.4(9) 4 4 ?
N6 C13 O3 169(2) . 4 ?
N5 C13 O3 108(2) 4 . ?
N5 C13 O3 23.7(16) . . ?
N6 C13 O3 169(2) 4 . ?
N6 C13 O3 49.4(9) . . ?
O3 C13 O3 130(2) 4 . ?
N5 C13 C9 137.0(12) 4 . ?
N5 C13 C9 137.0(12) . . ?
N6 C13 C9 66.8(10) 4 . ?
N6 C13 C9 66.8(10) . . ?
O3 C13 C9 114.8(11) 4 . ?
O3 C13 C9 114.8(11) . . ?
N5 O3 N6 108(5) . . ?
N5 O3 C13 51(4) . . ?
N6 O3 C13 63.7(14) . . ?
N5 O3 N5 25(5) . 4 ?
N6 O3 N5 95.1(18) . 4 ?
C13 O3 N5 31.6(11) . 4 ?
N5 O3 Zn2 78(4) . . ?
N6 O3 Zn2 155(2) . . ?
C13 O3 Zn2 128.8(14) . . ?
N5 O3 Zn2 98.4(11) 4 . ?
C10 C9 C13 180.0 . . ?
C10 C9 C12 53.8(8) . 3 ?
C13 C9 C12 126.2(8) . 3 ?
C10 C9 C12 53.8(8) . 2 ?
C13 C9 C12 126.2(8) . 2 ?
C12 C9 C12 107.7(16) 3 2 ?
C10 C9 N6 127.4(5) . . ?
C13 C9 N6 52.6(5) . . ?
C12 C9 N6 178.4(11) 3 . ?
C12 C9 N6 73.6(8) 2 . ?
C10 C9 N6 127.4(5) . 4 ?
C13 C9 N6 52.6(5) . 4 ?
C12 C9 N6 73.6(8) 3 4 ?
C12 C9 N6 178.4(11) 2 4 ?
N6 C9 N6 105.2(11) . 4 ?
C12 C11 C12 177(2) . 2 ?
C12 C11 C10 123.6(14) . . ?
C12 C11 C10 53.9(10) 2 . ?
C12 C11 C10 53.9(10) . 2 ?
C12 C11 C10 123.6(14) 2 2 ?
C10 C11 C10 69.7(14) . 2 ?
C12 C11 H11 119.5 . . ?
C12 C11 H11 63.1 2 . ?
C10 C11 H11 116.9 . . ?
C10 C11 H11 173.4 2 . ?
C12 C10 C12 135(2) 2 3 ?
C12 C10 C9 67.5(12) 2 . ?
C12 C10 C9 67.5(12) 3 . ?
C12 C10 C11 57.4(9) 2 . ?
C12 C10 C11 167.7(17) 3 . ?
C9 C10 C11 124.8(7) . . ?
C12 C10 C11 167.7(17) 2 3 ?
C12 C10 C11 57.4(9) 3 3 ?
C9 C10 C11 124.8(7) . 3 ?
C11 C10 C11 110.3(14) . 3 ?
C12 C10 C10 112.5(12) 2 2 ?
C12 C10 C10 112.5(12) 3 2 ?
C9 C10 C10 180.0 . 2 ?
C11 C10 C10 55.2(7) . 2 ?
C11 C10 C10 55.2(7) 3 2 ?
C10 C12 C11 68.8(13) 2 . ?
C10 C12 F2 175(2) 2 . ?
C11 C12 F2 115.8(18) . . ?
C10 C12 C9 58.7(12) 2 2 ?
C11 C12 C9 127.5(16) . 2 ?
F2 C12 C9 116.7(16) . 2 ?
C10 C12 N6 111.9(15) 2 2 ?
C11 C12 N6 178.8(15) . 2 ?
F2 C12 N6 63.5(13) . 2 ?
C9 C12 N6 53.2(7) 2 2 ?
C10 C12 H12 175.9 2 . ?
C11 C12 H12 115.4 . . ?
C9 C12 H12 117.2 2 . ?
N6 C12 H12 64.0 2 . ?
C12 F2 N6 69.3(15) . 2 ?
N3 N4 C1 108.1(9) . . ?
F3' F3 F3' 176.4(17) 4 . ?
F3' F3 Zn2 87.7(11) 4 4 ?
F3' F3 Zn2 90.9(11) . 4 ?
F3' F3 Zn2 90.9(11) 4 . ?
F3' F3 Zn2 87.7(11) . . ?
Zn2 F3 Zn2 134.4(8) 4 . ?
F3 F3' Zn2 57.2(8) . . ?
F3 F3' Zn2 55.1(9) . 4 ?
Zn2 F3' Zn2 99.9(6) . 4 ?
N8 C17 H17A 109.5 . . ?
N8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 N8 C18 113.6(15) . . ?
C17 N8 H8A 108.9 . . ?
C18 N8 H8A 108.9 . . ?
C17 N8 H8B 108.9 . . ?
C18 N8 H8B 108.9 . . ?
H8A N8 H8B 107.7 . . ?
N8 C18 H18D 109.5 . . ?
N8 C18 H18C 109.5 . . ?
H18D C18 H18C 109.5 . . ?
N8 C18 H18A 109.5 . . ?
H18D C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.088

# start Validation Reply Form
_vrf_PLAT260_h_sq                
;
PROBLEM: Large Average Ueq of Residue Including        N8      0.488 Check 
RESPONSE: The crystals contains many disordered solvent molecuels due to 
high porosity, and the disordered dimethylammonium cation containg N8 atom 
appeared high thermal motion, and the restraint was used in refinement 
process, which is likely the cause of the large average Ueq of the residue.
;

# end Validation Reply Form





