# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_ic18273
_database_code_depnum_ccdc_archive 'CCDC 1960539'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;National Taiwan University
Taiwan
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-06-11 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            'C10 H20.50 B1.50 F6 N8 O0.50 Zn'
_chemical_formula_weight         456.43

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'
B B 0.0013 0.0007 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   25.4632(6)
_cell_length_b                   10.9818(3)
_cell_length_c                   15.7522(4)
_cell_angle_alpha                90
_cell_angle_beta                 127.9356(8)
_cell_angle_gamma                90
_cell_volume                     3474.09(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    1.492
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13171
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3965
_reflns_number_gt                3517
_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. 
  
 _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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0227P)²+5.6897P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3965
_refine_ls_number_parameters     299
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0606
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.095
_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
Zn Zn 0.58250(2) 0.48967(2) 0.38263(2) 0.01377(6) Uani 1 1 d . . . . .
O1 O 0.5000 0.54426(14) 0.2500 0.0148(3) Uani 1 2 d DS T P . .
H1 H 0.5000 0.6189(9) 0.2500 0.032(9) Uiso 1 2 d DS . P . .
N1 N 0.58016(7) 0.30366(12) 0.41417(11) 0.0173(3) Uani 1 1 d . . . . .
N2 N 0.58690(9) 0.21669(14) 0.35946(13) 0.0269(3) Uani 1 1 d . . . . .
H2 H 0.5759(11) 0.147(2) 0.3590(18) 0.032(6) Uiso 1 1 d . . . . .
N3 N 0.64550(7) 0.33092(13) 0.30624(12) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.6796(10) 0.2880(18) 0.3352(16) 0.018(5) Uiso 1 1 d . . . . .
N4 N 0.65520(7) 0.43079(12) 0.36889(11) 0.0161(3) Uani 1 1 d . . . . .
N5 N 0.66074(7) 0.61509(12) 0.47709(11) 0.0153(3) Uani 1 1 d . . . . .
N6 N 0.65800(7) 0.70326(13) 0.53603(12) 0.0186(3) Uani 1 1 d . . . . .
H6 H 0.6930(10) 0.7065(18) 0.6022(17) 0.019(5) Uiso 1 1 d . . . . .
N7 N 0.58172(7) 0.59885(13) 0.56093(12) 0.0185(3) Uani 1 1 d . . . . .
H7 H 0.6071(10) 0.5937(18) 0.6284(18) 0.021(5) Uiso 1 1 d . . . . .
N8 N 0.57713(7) 0.49193(12) 0.51038(11) 0.0159(3) Uani 1 1 d . . . . .
C1 C 0.58634(8) 0.26282(16) 0.27249(13) 0.0196(3) Uani 1 1 d . . . . .
H1A H 0.5470 0.3162 0.2264 0.024 Uiso 1 1 calc R U . . .
H1B H 0.5809 0.1931 0.2278 0.024 Uiso 1 1 calc R U . . .
C2 C 0.71198(8) 0.48398(15) 0.42964(13) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.71659(8) 0.58386(15) 0.49844(13) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.59557(8) 0.70399(15) 0.52081(14) 0.0194(3) Uani 1 1 d . . . . .
H4A H 0.5588 0.7118 0.4428 0.023 Uiso 1 1 calc R U . . .
H4B H 0.5948 0.7777 0.5562 0.023 Uiso 1 1 calc R U . . .
C5 C 0.57977(8) 0.38791(15) 0.55056(13) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.57902(8) 0.27903(15) 0.49326(13) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.77123(9) 0.44610(18) 0.43789(15) 0.0241(4) Uani 1 1 d . . . . .
H7C H 0.7950 0.3811 0.4915 0.036 Uiso 1 1 calc R U . . .
H7D H 0.8010 0.5160 0.4597 0.036 Uiso 1 1 calc R U . . .
H7E H 0.7567 0.4162 0.3678 0.036 Uiso 1 1 calc R U . . .
C8 C 0.78332(8) 0.63320(17) 0.58958(14) 0.0232(4) Uani 1 1 d . . . . .
H8A H 0.7774 0.7081 0.6166 0.035 Uiso 1 1 calc R U . . .
H8B H 0.8093 0.6510 0.5642 0.035 Uiso 1 1 calc R U . . .
H8C H 0.8070 0.5728 0.6476 0.035 Uiso 1 1 calc R U . . .
C9 C 0.58749(9) 0.37552(17) 0.65201(14) 0.0233(4) Uani 1 1 d . . . . .
H9A H 0.6337 0.3928 0.7138 0.035 Uiso 1 1 calc R U . . .
H9B H 0.5760 0.2924 0.6577 0.035 Uiso 1 1 calc R U . . .
H9C H 0.5578 0.4333 0.6512 0.035 Uiso 1 1 calc R U . . .
C10 C 0.58111(11) 0.15349(17) 0.53198(17) 0.0299(4) Uani 1 1 d . . . . .
H10A H 0.5731 0.0937 0.4790 0.045 Uiso 1 1 calc R U . . .
H10B H 0.5466 0.1455 0.5414 0.045 Uiso 1 1 calc R U . . .
H10C H 0.6249 0.1389 0.6009 0.045 Uiso 1 1 calc R U . . .
B1 B 0.74063(10) 0.88456(19) 0.78651(16) 0.0228(4) Uani 1 1 d . . . . .
F1 F 0.76222(6) 0.79190(11) 0.75403(10) 0.0345(3) Uani 1 1 d . . . . .
F2 F 0.77474(6) 0.99093(10) 0.80305(9) 0.0286(2) Uani 1 1 d . . . . .
F3 F 0.67262(6) 0.90141(11) 0.70897(10) 0.0377(3) Uani 1 1 d . . . . .
F4 F 0.75308(6) 0.84869(10) 0.88263(9) 0.0337(3) Uani 1 1 d . . . . .
B2 B 0.5070(5) -0.0884(4) 0.2494(7) 0.0391(17) Uani 0.5 1 d D . P . .
F5 F 0.4874(3) -0.20589(19) 0.2559(5) 0.0544(14) Uani 0.5 1 d D . P A .
F6 F 0.5162(5) -0.0190(6) 0.3257(6) 0.0429(12) Uani 0.198(4) 1 d D . P A 1
F7 F 0.4505(10) -0.040(2) 0.1559(14) 0.091(3) Uani 0.198(4) 1 d D U P A 1
F8 F 0.5367(8) -0.0325(13) 0.2105(13) 0.088(2) Uani 0.198(4) 1 d D U P A 1
F6' F 0.5654(4) -0.0471(8) 0.3500(5) 0.0429(12) Uani 0.302(4) 1 d D . P A 2
F7' F 0.4460(5) -0.0316(11) 0.1996(10) 0.091(3) Uani 0.302(4) 1 d D . P A 2
F8' F 0.5227(4) -0.0936(9) 0.1804(7) 0.088(2) Uani 0.302(4) 1 d D . P A 2


_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
Zn O1 1.9342(5) . ?
Zn N4 2.0938(13) . ?
Zn N8 2.0994(13) . ?
Zn N5 2.1060(13) . ?
Zn N1 2.1117(14) . ?
O1 Zn 1.9342(5) 2_655 ?
N1 C6 1.293(2) . ?
N1 N2 1.366(2) . ?
N2 C1 1.452(2) . ?
N3 N4 1.3921(19) . ?
N3 C1 1.458(2) . ?
N4 C2 1.283(2) . ?
N5 C3 1.290(2) . ?
N5 N6 1.3726(19) . ?
N6 C4 1.455(2) . ?
N7 N8 1.3827(19) . ?
N7 C4 1.460(2) . ?
N8 C5 1.288(2) . ?
C2 C7 1.492(2) . ?
C2 C3 1.495(2) . ?
C3 C8 1.497(2) . ?
C5 C6 1.491(2) . ?
C5 C9 1.492(2) . ?
C6 C10 1.495(2) . ?
B1 F2 1.382(2) . ?
B1 F3 1.387(2) . ?
B1 F1 1.395(2) . ?
B1 F4 1.399(2) . ?
B2 B2 0.371(15) 2_655 ?
B2 F7' 1.133(13) 2_655 ?
B2 F6 1.212(10) 2_655 ?
B2 F7 1.303(19) 2_655 ?
B2 F5 1.306(5) 2_655 ?
B2 F6 1.318(7) . ?
B2 F8' 1.370(8) . ?
B2 F8 1.375(9) . ?
B2 F7 1.385(10) . ?
B2 F7' 1.385(9) . ?
B2 F5 1.410(5) . ?
B2 F6' 1.425(7) . ?
F5 F5 0.769(7) 2_655 ?
F5 B2 1.306(5) 2_655 ?
F5 F8' 1.707(9) 2_655 ?
F6 F7 0.74(2) 2_655 ?
F6 F8 1.103(15) 2_655 ?
F6 B2 1.212(11) 2_655 ?
F7 F6 0.74(2) 2_655 ?
F7 B2 1.303(19) 2_655 ?
F8 F6 1.103(15) 2_655 ?
F8 B2 1.697(13) 2_655 ?
F6' F7' 0.667(13) 2_655 ?
F6' B2 1.583(15) 2_655 ?
F7' F6' 0.667(13) 2_655 ?
F7' B2 1.133(13) 2_655 ?
F7' F8' 1.679(12) 2_655 ?
F8' F7' 1.680(12) 2_655 ?
F8' B2 1.683(10) 2_655 ?
F8' F5 1.707(9) 2_655 ?

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 Zn N4 115.23(4) . . ?
O1 Zn N8 111.36(4) . . ?
N4 Zn N8 133.27(5) . . ?
O1 Zn N5 119.21(6) . . ?
N4 Zn N5 76.27(5) . . ?
N8 Zn N5 84.60(5) . . ?
O1 Zn N1 112.64(6) . . ?
N4 Zn N1 83.12(5) . . ?
N8 Zn N1 76.00(5) . . ?
N5 Zn N1 128.15(5) . . ?
Zn O1 Zn 143.89(9) . 2_655 ?
C6 N1 N2 123.21(15) . . ?
C6 N1 Zn 116.73(11) . . ?
N2 N1 Zn 119.69(11) . . ?
N1 N2 C1 114.76(14) . . ?
N4 N3 C1 110.84(12) . . ?
C2 N4 N3 120.99(14) . . ?
C2 N4 Zn 116.41(11) . . ?
N3 N4 Zn 122.26(10) . . ?
C3 N5 N6 121.15(14) . . ?
C3 N5 Zn 115.00(11) . . ?
N6 N5 Zn 121.32(10) . . ?
N5 N6 C4 113.41(13) . . ?
N8 N7 C4 112.31(13) . . ?
C5 N8 N7 120.66(14) . . ?
C5 N8 Zn 116.50(11) . . ?
N7 N8 Zn 121.99(10) . . ?
N2 C1 N3 115.21(14) . . ?
N4 C2 C7 123.62(15) . . ?
N4 C2 C3 115.15(14) . . ?
C7 C2 C3 121.13(15) . . ?
N5 C3 C2 115.04(14) . . ?
N5 C3 C8 124.95(15) . . ?
C2 C3 C8 119.84(14) . . ?
N6 C4 N7 117.05(14) . . ?
N8 C5 C6 115.89(14) . . ?
N8 C5 C9 122.70(15) . . ?
C6 C5 C9 121.30(15) . . ?
N1 C6 C5 114.59(14) . . ?
N1 C6 C10 124.74(16) . . ?
C5 C6 C10 120.56(15) . . ?
F2 B1 F3 110.68(16) . . ?
F2 B1 F1 110.00(15) . . ?
F3 B1 F1 109.54(15) . . ?
F2 B1 F4 109.64(15) . . ?
F3 B1 F4 108.68(15) . . ?
F1 B1 F4 108.25(16) . . ?
B2 B2 F7' 126(2) 2_655 2_655 ?
B2 B2 F6 98(2) 2_655 2_655 ?
B2 B2 F7 95(3) 2_655 2_655 ?
F6 B2 F7 115.0(13) 2_655 2_655 ?
B2 B2 F5 98.6(4) 2_655 2_655 ?
F7' B2 F5 118.8(10) 2_655 2_655 ?
F6 B2 F5 124.5(8) 2_655 2_655 ?
F7 B2 F5 115.6(15) 2_655 2_655 ?
B2 B2 F6 66(2) 2_655 . ?
F6 B2 F6 103.4(8) 2_655 . ?
F7 B2 F6 32.9(10) 2_655 . ?
F5 B2 F6 131.6(7) 2_655 . ?
B2 B2 F8' 144(3) 2_655 . ?
F7' B2 F8' 83.7(8) 2_655 . ?
F5 B2 F8' 79.2(6) 2_655 . ?
B2 B2 F8 147(2) 2_655 . ?
F6 B2 F8 50.0(8) 2_655 . ?
F7 B2 F8 91.7(12) 2_655 . ?
F5 B2 F8 107.6(8) 2_655 . ?
F6 B2 F8 108.0(7) . . ?
B2 B2 F7 70(3) 2_655 . ?
F6 B2 F7 32.4(10) 2_655 . ?
F7 B2 F7 130(2) 2_655 . ?
F5 B2 F7 113.3(13) 2_655 . ?
F6 B2 F7 103.4(12) . . ?
F8 B2 F7 81.4(13) . . ?
B2 B2 F7' 41.1(19) 2_655 . ?
F7' B2 F7' 118.7(12) 2_655 . ?
F5 B2 F7' 122.5(9) 2_655 . ?
F8' B2 F7' 110.0(9) . . ?
B2 B2 F5 66.3(3) 2_655 . ?
F7' B2 F5 136.0(10) 2_655 . ?
F6 B2 F5 131.6(8) 2_655 . ?
F7 B2 F5 112.0(13) 2_655 . ?
F5 B2 F5 32.6(3) 2_655 . ?
F6 B2 F5 109.6(6) . . ?
F8' B2 F5 108.0(6) . . ?
F8 B2 F5 139.2(8) . . ?
F7 B2 F5 104.3(13) . . ?
F7' B2 F5 97.4(7) . . ?
B2 B2 F6' 109(3) 2_655 . ?
F7' B2 F6' 27.3(7) 2_655 . ?
F5 B2 F6' 107.8(7) 2_655 . ?
F8' B2 F6' 106.4(7) . . ?
F7' B2 F6' 121.7(8) . . ?
F5 B2 F6' 112.6(7) . . ?
F5 F5 B2 81.1(4) 2_655 2_655 ?
F5 F5 B2 66.2(3) 2_655 . ?
B2 F5 B2 15.1(6) 2_655 . ?
F5 F5 F8' 126.2(6) 2_655 2_655 ?
B2 F5 F8' 52.0(4) 2_655 2_655 ?
B2 F5 F8' 64.5(4) . 2_655 ?
F7 F6 F8 154(2) 2_655 2_655 ?
F7 F6 B2 86.7(12) 2_655 2_655 ?
F8 F6 B2 72.7(8) 2_655 2_655 ?
F7 F6 B2 72.4(14) 2_655 . ?
F8 F6 B2 88.6(9) 2_655 . ?
B2 F6 B2 16.2(7) 2_655 . ?
F6 F7 B2 74.7(13) 2_655 2_655 ?
F6 F7 B2 60.9(10) 2_655 . ?
B2 F7 B2 15.5(7) 2_655 . ?
F6 F8 B2 57.3(7) 2_655 . ?
F6 F8 B2 50.9(5) 2_655 2_655 ?
B2 F8 B2 6.9(5) . 2_655 ?
F7' F6' B2 51.1(10) 2_655 . ?
F7' F6' B2 60.7(11) 2_655 2_655 ?
B2 F6' B2 12.8(5) . 2_655 ?
F6' F7' B2 101.5(13) 2_655 2_655 ?
F6' F7' B2 94.4(15) 2_655 . ?
B2 F7' B2 12.4(6) 2_655 . ?
F6' F7' F8' 141.1(16) 2_655 2_655 ?
B2 F7' F8' 54.2(6) 2_655 2_655 ?
B2 F7' F8' 65.8(6) . 2_655 ?
B2 F8' F7' 42.1(5) . 2_655 ?
B2 F8' B2 7.5(7) . 2_655 ?
F7' F8' B2 48.7(4) 2_655 2_655 ?
B2 F8' F5 48.7(3) . 2_655 ?
F7' F8' F5 76.7(5) 2_655 2_655 ?
B2 F8' F5 49.1(3) 2_655 2_655 ?

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
O1 H1 F5 0.820(10) 1.962(10) 2.771(3) 168.70(12) 1_565
O1 H1 F5 0.820(10) 1.962(10) 2.771(3) 168.70(12) 2_665
N2 H2 F6 0.81(2) 2.22(3) 3.008(8) 163(2) .
N2 H2 F7 0.81(2) 2.13(3) 2.93(2) 173(2) 2_655
N2 H2 F6' 0.81(2) 2.14(3) 2.935(9) 165(2) .
N2 H2 F7' 0.81(2) 2.09(3) 2.836(10) 152(2) 2_655
N3 H3 F4 0.84(2) 2.14(2) 2.9648(18) 167.9(19) 6_565
N6 H6 F1 0.86(2) 2.13(2) 2.9287(19) 155.0(18) .
N7 H7 N3 0.84(2) 2.47(2) 3.232(2) 150.6(18) 6_566
C1 H1A N1 0.99 2.57 3.390(2) 140.5 2_655
C4 H4A F5 0.99 2.49 3.442(6) 160.8 1_565
C4 H4B F3 0.99 2.39 3.191(2) 137.8 .
C7 H7C N2 0.98 2.65 3.501(3) 145.2 7_656
C7 H7E F2 0.98 2.51 3.285(2) 136.4 7_666
C8 H8A F1 0.98 2.59 3.428(2) 143.5 .
C9 H9A F1 0.98 2.62 3.273(2) 124.4 4_646
C10 H10A F6 0.98 2.27 3.205(6) 158.9 .
C10 H10A F7 0.98 2.34 3.314(19) 176.3 2_655
C10 H10A F6' 0.98 2.46 3.437(7) 173.1 .

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.054



