# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ttf_5
_database_code_depnum_ccdc_archive 'CCDC 1448085'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;
_audit_creation_date             2016-03-01
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r3563)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H9 N12 O8 S2 Zn2, 3(C4 H12 N)'
_chemical_formula_sum            'C18 H45 N15 O8 S2 Zn2'
_chemical_formula_weight         794.55
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.7886(13)
_cell_length_b                   15.9425(9)
_cell_length_c                   16.3286(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4110.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8700
_cell_measurement_theta_min      2.8320
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.1171
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11870
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.773
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                4516
_reflns_number_total             7128
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 1144 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2203
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H) groups, All N(H,H) groups
2. Restrained distances
 C7-C8 = C9-C10 = C11_$1-C12_$1 = C13_$1-C14_$1 = C15_$2-C16_$2 = C17_$2-C18_$2
 1.55 with sigma of 0.001
 C8-C9 = C12_$1-C13_$1 = C16_$2-C17_$2
 2.31 with sigma of 0.001
 N13-C8 = N13-C9 = N14_$1-C12_$1 = N14_$1-C13_$1 = N15_$2-C16_$2 = N15_$2-C17_$2
 1.5 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(N14)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O7) \\sim Ueq,
Uanis(O6) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 N13, C9, C8, C10, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N14, C12, C13, C11, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, N15, C16, C18, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Riding coordinates:
 C7(H7A,H7B,H7C)
5.b Secondary CH2 refined with riding coordinates:
 N13(H13A,H13B), N14(H14A,H14B), C12(H12A,H12B), C9(H9A,H9B), N15(H15A,H15B),
 C17(H17A,H17B), C16(H16A,H16B), C13(H13C,H13D), C8(H8A,H8B)
5.c Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C15(H15C,H15D,H15E), C14(H14C,H14D,H14E), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.29782(9) 1.18239(9) 0.16349(8) 0.0632(4) Uani 1 1 d . . . . .
Zn2 Zn 0.35625(8) 0.84386(9) 0.32429(8) 0.0632(4) Uani 1 1 d . . . . .
S1 S 0.2438(2) 0.7244(2) 0.2232(2) 0.0741(9) Uani 1 1 d . . . . .
S2 S 0.1925(3) 1.2819(3) 0.2861(2) 0.0906(12) Uani 1 1 d . . . . .
N8 N 0.3569(6) 0.9508(6) 0.2637(6) 0.062(2) Uani 1 1 d . . . . .
N5 N 0.3386(6) 1.0749(7) 0.2141(6) 0.065(3) Uani 1 1 d . . . . .
N4 N 0.2017(7) 1.1419(7) -0.0688(6) 0.079(3) Uani 1 1 d . . . . .
C3 C 0.3018(8) 1.0140(8) 0.2491(7) 0.062(3) Uani 1 1 d . . . . .
N10 N 0.5995(7) 0.7531(7) 0.3524(5) 0.066(3) Uani 1 1 d . . . . .
N9 N 0.4758(6) 0.8101(6) 0.3499(5) 0.059(2) Uani 1 1 d . . . . .
N1 N 0.2529(7) 1.1508(6) 0.0537(6) 0.069(3) Uani 1 1 d . . . . .
C5 C 0.5338(8) 0.7720(7) 0.3057(6) 0.062(3) Uani 1 1 d . . . . .
C1 C 0.2218(7) 1.1929(7) -0.0097(7) 0.059(3) Uani 1 1 d . . . . .
O1 O 0.3198(8) 0.7460(9) 0.2658(8) 0.135(5) Uani 1 1 d . U . . .
N6 N 0.4236(7) 1.0537(9) 0.2066(9) 0.102(5) Uani 1 1 d . . . . .
N7 N 0.4347(7) 0.9814(9) 0.2380(8) 0.098(4) Uani 1 1 d . . . . .
N12 N 0.5036(9) 0.8125(9) 0.4284(7) 0.096(4) Uani 1 1 d . . . . .
N11 N 0.5791(8) 0.7769(9) 0.4306(7) 0.093(4) Uani 1 1 d . . . . .
C4 C 0.2099(8) 1.0072(10) 0.2611(11) 0.109(6) Uani 1 1 d . . . . .
H4A H 0.1972 0.9557 0.2890 0.130 Uiso 1 1 calc R . . . .
H4B H 0.1904 1.0537 0.2933 0.130 Uiso 1 1 calc R . . . .
H4C H 0.1821 1.0077 0.2088 0.130 Uiso 1 1 calc R . . . .
O2 O 0.1847(8) 0.7936(8) 0.2207(9) 0.135(5) Uani 1 1 d . U . . .
C6 C 0.5300(9) 0.7588(12) 0.2191(8) 0.105(6) Uani 1 1 d . . . . .
H6A H 0.5799 0.7296 0.2014 0.126 Uiso 1 1 calc R . . . .
H6B H 0.4808 0.7260 0.2060 0.126 Uiso 1 1 calc R . . . .
H6C H 0.5267 0.8120 0.1917 0.126 Uiso 1 1 calc R . . . .
O4 O 0.2070(9) 0.6567(8) 0.2690(9) 0.141(5) Uani 1 1 d . U . . .
O3 O 0.2669(12) 0.6939(9) 0.1464(6) 0.157(6) Uani 1 1 d . U . . .
N3 N 0.2222(12) 1.0623(8) -0.0409(9) 0.122(6) Uani 1 1 d . . . . .
O7 O 0.2026(8) 1.2329(10) 0.2120(8) 0.131(4) Uani 1 1 d . U . . .
C2 C 0.2093(12) 1.2833(9) -0.0107(8) 0.100(5) Uani 1 1 d . . . . .
H2A H 0.2292 1.3068 0.0399 0.120 Uiso 1 1 calc R . . . .
H2B H 0.2404 1.3072 -0.0555 0.120 Uiso 1 1 calc R . . . .
H2C H 0.1501 1.2955 -0.0172 0.120 Uiso 1 1 calc R . . . .
N2 N 0.2502(12) 1.0698(8) 0.0341(8) 0.118(5) Uani 1 1 d . . . . .
O6 O 0.1112(9) 1.304(2) 0.2961(12) 0.306(19) Uani 1 1 d . U . . .
O5 O 0.2580(14) 1.3445(14) 0.2927(11) 0.206(9) Uani 1 1 d . U . . .
O8 O 0.215(2) 1.237(2) 0.3529(8) 0.318(17) Uani 1 1 d . U . . .
N13 N 0.7175(8) 0.9994(9) 0.2622(9) 0.129(5) Uani 1 1 d D U . . .
H13A H 0.7456 1.0457 0.2484 0.155 Uiso 1 1 calc R . . . .
H13B H 0.7435 0.9550 0.2409 0.155 Uiso 1 1 calc R . . . .
N14 N -0.0227(10) 1.2310(10) 0.2099(7) 0.147(6) Uani 1 1 d D U . . .
H14A H -0.0724 1.2455 0.2314 0.177 Uiso 1 1 calc R . . . .
H14B H 0.0187 1.2575 0.2364 0.177 Uiso 1 1 calc R . . . .
C10 C 0.6486(16) 1.0132(12) 0.1441(10) 0.176(10) Uani 1 1 d D U . . .
H10A H 0.5973 1.0175 0.1129 0.211 Uiso 1 1 calc R . . . .
H10B H 0.6819 1.0630 0.1363 0.211 Uiso 1 1 calc R . . . .
H10C H 0.6802 0.9652 0.1263 0.211 Uiso 1 1 calc R . . . .
C12 C -0.0197(17) 1.2482(11) 0.1196(8) 0.171(9) Uani 1 1 d D U . . .
H12A H -0.0621 1.2165 0.0898 0.206 Uiso 1 1 calc R . . . .
H12B H 0.0359 1.2374 0.0966 0.206 Uiso 1 1 calc R . . . .
C9 C 0.6265(9) 1.004(3) 0.2362(9) 0.242(16) Uani 1 1 d D U . . .
H9A H 0.5970 1.0521 0.2583 0.291 Uiso 1 1 calc R . . . .
H9B H 0.5953 0.9528 0.2481 0.291 Uiso 1 1 calc R . . . .
C11 C -0.0406(18) 1.3431(11) 0.1224(15) 0.195(10) Uani 1 1 d D U . . .
H11A H -0.0414 1.3652 0.0678 0.233 Uiso 1 1 calc R . . . .
H11B H -0.0951 1.3511 0.1473 0.233 Uiso 1 1 calc R . . . .
H11C H 0.0017 1.3718 0.1540 0.233 Uiso 1 1 calc R . . . .
N15 N 0.2506(11) 0.8026(9) 0.0097(7) 0.158(7) Uani 1 1 d D U . . .
H15A H 0.2576 0.7646 0.0491 0.190 Uiso 1 1 calc R . . . .
H15B H 0.2693 0.7818 -0.0376 0.190 Uiso 1 1 calc R . . . .
C17 C 0.1601(10) 0.8305(15) 0.003(3) 0.294(18) Uani 1 1 d D U . . .
H17A H 0.1492 0.8648 -0.0444 0.353 Uiso 1 1 calc R . . . .
H17B H 0.1401 0.8584 0.0526 0.353 Uiso 1 1 calc R . . . .
C16 C 0.2931(11) 0.8840(14) 0.030(3) 0.267(18) Uani 1 1 d D U . . .
H16A H 0.2765 0.9042 0.0840 0.320 Uiso 1 1 calc R . . . .
H16B H 0.2815 0.9268 -0.0103 0.320 Uiso 1 1 calc R . . . .
C15 C 0.3873(13) 0.8564(17) 0.0288(15) 0.202(12) Uani 1 1 d D U . . .
H15C H 0.4227 0.9036 0.0414 0.242 Uiso 1 1 calc R . . . .
H15D H 0.3962 0.8131 0.0687 0.242 Uiso 1 1 calc R . . . .
H15E H 0.4012 0.8354 -0.0246 0.242 Uiso 1 1 calc R . . . .
C13 C -0.0102(16) 1.1378(10) 0.2108(11) 0.187(9) Uani 1 1 d D U . . .
H13C H 0.0414 1.1232 0.1818 0.224 Uiso 1 1 calc R . . . .
H13D H -0.0574 1.1102 0.1839 0.224 Uiso 1 1 calc R . . . .
C14 C -0.004(2) 1.109(3) 0.3013(12) 0.262(15) Uani 1 1 d D U . . .
H14C H 0.0037 1.0494 0.3033 0.314 Uiso 1 1 calc R . . . .
H14D H 0.0427 1.1364 0.3273 0.314 Uiso 1 1 calc R . . . .
H14E H -0.0558 1.1235 0.3293 0.314 Uiso 1 1 calc R . . . .
C18 C 0.126(2) 0.7398(15) -0.0052(18) 0.271(16) Uani 1 1 d D U . . .
H18A H 0.0652 0.7413 -0.0104 0.325 Uiso 1 1 calc R . . . .
H18B H 0.1499 0.7141 -0.0530 0.325 Uiso 1 1 calc R . . . .
H18C H 0.1410 0.7079 0.0424 0.325 Uiso 1 1 calc R . . . .
C8 C 0.7078(12) 0.992(2) 0.3532(8) 0.199(10) Uani 1 1 d D U . . .
H8A H 0.6787 0.9404 0.3683 0.239 Uiso 1 1 calc R . . . .
H8B H 0.6777 1.0394 0.3761 0.239 Uiso 1 1 calc R . . . .
C7 C 0.8017(12) 0.990(2) 0.3808(17) 0.233(14) Uani 1 1 d D U . . .
H7A H 0.7833 0.9757 0.4349 0.279 Uiso 1 1 d R . . . .
H7B H 0.8405 0.9488 0.3610 0.279 Uiso 1 1 d R . . . .
H7C H 0.8295 1.0440 0.3824 0.279 Uiso 1 1 d R . . . .


_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 N5 2.008(10) . ?
Zn1 N10 1.992(10) 3_655 ?
Zn1 N1 1.992(9) . ?
Zn1 O7 1.881(12) . ?
Zn2 N8 1.971(10) . ?
Zn2 N4 1.983(9) 2_575 ?
Zn2 N9 2.007(9) . ?
Zn2 O1 1.917(13) . ?
S1 O1 1.431(12) . ?
S1 O2 1.446(12) . ?
S1 O4 1.435(13) . ?
S1 O3 1.394(11) . ?
S2 O7 1.448(12) . ?
S2 O6 1.344(16) . ?
S2 O5 1.441(18) . ?
S2 O8 1.349(17) . ?
N8 C3 1.353(15) . ?
N8 N7 1.386(15) . ?
N5 C3 1.267(14) . ?
N5 N6 1.390(15) . ?
N4 Zn2 1.983(9) 2_574 ?
N4 C1 1.302(14) . ?
N4 N3 1.387(16) . ?
C3 C4 1.467(16) . ?
N10 Zn1 1.992(10) 3_645 ?
N10 C5 1.322(14) . ?
N10 N11 1.371(13) . ?
N9 C5 1.315(14) . ?
N9 N12 1.354(13) . ?
N1 C1 1.329(14) . ?
N1 N2 1.330(16) . ?
C5 C6 1.432(16) . ?
C1 C2 1.454(17) . ?
N6 N7 1.274(17) . ?
N12 N11 1.321(17) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N3 N2 1.307(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N13 H13A 0.8900 . ?
N13 H13B 0.8900 . ?
N13 C9 1.4996(14) . ?
N13 C8 1.4999(14) . ?
N14 H14A 0.8900 . ?
N14 H14B 0.8900 . ?
N14 C12 1.4998(14) . ?
N14 C13 1.4999(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C9 1.5500(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.5498(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
N15 H15A 0.8900 . ?
N15 H15B 0.8900 . ?
N15 C17 1.5003(14) . ?
N15 C16 1.5002(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.5499(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.5497(14) . ?
C15 H15C 0.9600 . ?
C15 H15D 0.9600 . ?
C15 H15E 0.9600 . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C13 C14 1.5501(14) . ?
C14 H14C 0.9600 . ?
C14 H14D 0.9600 . ?
C14 H14E 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.5502(14) . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9599 . ?

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
N10 Zn1 N5 106.0(4) 3_655 . ?
N10 Zn1 N1 108.4(4) 3_655 . ?
N1 Zn1 N5 105.5(4) . . ?
O7 Zn1 N5 116.6(6) . . ?
O7 Zn1 N10 117.6(5) . 3_655 ?
O7 Zn1 N1 101.7(5) . . ?
N8 Zn2 N4 110.2(4) . 2_575 ?
N8 Zn2 N9 109.4(4) . . ?
N4 Zn2 N9 106.3(4) 2_575 . ?
O1 Zn2 N8 117.1(5) . . ?
O1 Zn2 N4 113.1(6) . 2_575 ?
O1 Zn2 N9 99.7(5) . . ?
O1 S1 O2 111.7(8) . . ?
O1 S1 O4 105.5(9) . . ?
O4 S1 O2 109.2(8) . . ?
O3 S1 O1 107.6(10) . . ?
O3 S1 O2 114.2(9) . . ?
O3 S1 O4 108.2(9) . . ?
O6 S2 O7 110.5(10) . . ?
O6 S2 O5 119.4(18) . . ?
O6 S2 O8 107.0(17) . . ?
O5 S2 O7 111.0(10) . . ?
O8 S2 O7 111.3(13) . . ?
O8 S2 O5 96.7(17) . . ?
C3 N8 Zn2 136.9(8) . . ?
C3 N8 N7 104.7(9) . . ?
N7 N8 Zn2 117.4(8) . . ?
C3 N5 Zn1 133.8(9) . . ?
C3 N5 N6 107.3(10) . . ?
N6 N5 Zn1 118.7(8) . . ?
C1 N4 Zn2 133.9(9) . 2_574 ?
C1 N4 N3 105.7(10) . . ?
N3 N4 Zn2 120.2(8) . 2_574 ?
N8 C3 C4 123.8(12) . . ?
N5 C3 N8 110.8(10) . . ?
N5 C3 C4 124.8(12) . . ?
C5 N10 Zn1 133.8(8) . 3_645 ?
C5 N10 N11 106.8(10) . . ?
N11 N10 Zn1 118.0(7) . 3_645 ?
C5 N9 Zn2 131.6(8) . . ?
C5 N9 N12 107.9(10) . . ?
N12 N9 Zn2 119.6(8) . . ?
C1 N1 Zn1 134.8(8) . . ?
C1 N1 N2 106.9(9) . . ?
N2 N1 Zn1 118.3(8) . . ?
N10 C5 C6 124.7(11) . . ?
N9 C5 N10 109.6(9) . . ?
N9 C5 C6 125.5(11) . . ?
N4 C1 N1 110.6(10) . . ?
N4 C1 C2 125.3(11) . . ?
N1 C1 C2 124.0(10) . . ?
S1 O1 Zn2 133.7(9) . . ?
N7 N6 N5 108.4(11) . . ?
N6 N7 N8 108.6(11) . . ?
N11 N12 N9 107.9(10) . . ?
N12 N11 N10 107.7(9) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 N3 N4 107.7(11) . . ?
S2 O7 Zn1 132.1(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 N2 N1 109.0(11) . . ?
H13A N13 H13B 109.4 . . ?
C9 N13 H13A 111.6 . . ?
C9 N13 H13B 111.6 . . ?
C9 N13 C8 100.74(12) . . ?
C8 N13 H13A 111.6 . . ?
C8 N13 H13B 111.6 . . ?
H14A N14 H14B 109.4 . . ?
C12 N14 H14A 111.6 . . ?
C12 N14 H14B 111.6 . . ?
C12 N14 C13 100.73(12) . . ?
C13 N14 H14A 111.6 . . ?
C13 N14 H14B 111.6 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
N14 C12 H12A 112.1 . . ?
N14 C12 H12B 112.1 . . ?
N14 C12 C11 98.1(15) . . ?
H12A C12 H12B 109.8 . . ?
C11 C12 H12A 112.1 . . ?
C11 C12 H12B 112.1 . . ?
N13 C9 C10 93.6(14) . . ?
N13 C9 H9A 113.0 . . ?
N13 C9 H9B 113.0 . . ?
C10 C9 H9A 113.0 . . ?
C10 C9 H9B 113.0 . . ?
H9A C9 H9B 110.4 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H15A N15 H15B 109.4 . . ?
C17 N15 H15A 111.6 . . ?
C17 N15 H15B 111.6 . . ?
C16 N15 H15A 111.6 . . ?
C16 N15 H15B 111.6 . . ?
C16 N15 C17 100.67(12) . . ?
N15 C17 H17A 113.0 . . ?
N15 C17 H17B 113.0 . . ?
N15 C17 C18 94(2) . . ?
H17A C17 H17B 110.4 . . ?
C18 C17 H17A 113.0 . . ?
C18 C17 H17B 113.0 . . ?
N15 C16 H16A 111.7 . . ?
N15 C16 H16B 111.7 . . ?
N15 C16 C15 100.4(18) . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16A 111.7 . . ?
C15 C16 H16B 111.7 . . ?
C16 C15 H15C 109.5 . . ?
C16 C15 H15D 109.5 . . ?
C16 C15 H15E 109.5 . . ?
H15C C15 H15D 109.5 . . ?
H15C C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
N14 C13 H13C 110.1 . . ?
N14 C13 H13D 110.1 . . ?
N14 C13 C14 108(2) . . ?
H13C C13 H13D 108.4 . . ?
C14 C13 H13C 110.1 . . ?
C14 C13 H13D 110.1 . . ?
C13 C14 H14C 109.5 . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
H14C C14 H14D 109.5 . . ?
H14C C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N13 C8 H8A 111.6 . . ?
N13 C8 H8B 111.6 . . ?
N13 C8 C7 101.0(15) . . ?
H8A C8 H8B 109.4 . . ?
C7 C8 H8A 111.6 . . ?
C7 C8 H8B 111.6 . . ?
C8 C7 H7A 88.9 . . ?
C8 C7 H7B 121.4 . . ?
C8 C7 H7C 115.7 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
 ?
;

####################################################################### 
# 
# 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_TTF_6
_database_code_depnum_ccdc_archive 'CCDC 1448086'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-03-15 downloaded from the CCDC.
;
_audit_creation_date             2016-03-01
_audit_creation_method           
;
Olex2 1.2-dev
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r3563)
;
_chemical_formula_moiety         '0.25(C96 H208 N192 O32 Zn28), 3(B F4)'
_chemical_formula_sum            'C24 H52 B3 F12 N48 O8 Zn7'
_chemical_formula_weight         1859.22
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn 0.31207 1.46666 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           ' I -4bd 2c 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/4,z+1/4,-y+3/4
3 -x+1/4,-z+3/4,y+3/4
4 -z+1/4,-y+3/4,x+3/4
5 z+1/4,-y+3/4,-x+1/4
6 y+1/4,-x+3/4,-z+1/4
7 -y+1/4,x+1/4,-z+3/4
8 z,x,y
9 y,z,x
10 -y,-z+1/2,x
11 z,-x,-y+1/2
12 -y+1/2,z,-x
13 -z,-x+1/2,y
14 -z+1/2,x,-y
15 y,-z,-x+1/2
16 x,-y,-z+1/2
17 -x+1/2,y,-z
18 -x,-y+1/2,z
19 -y+1/4,-x+3/4,z+3/4
20 y+1/4,x+1/4,z+1/4
21 -z+1/4,y+1/4,-x+3/4
22 z+1/4,y+1/4,x+1/4
23 x+1/4,-z+3/4,-y+1/4
24 x+1/4,z+1/4,y+1/4
25 x+1/2,y+1/2,z+1/2
26 -x+3/4,z+3/4,-y+5/4
27 -x+3/4,-z+5/4,y+5/4
28 -z+3/4,-y+5/4,x+5/4
29 z+3/4,-y+5/4,-x+3/4
30 y+3/4,-x+5/4,-z+3/4
31 -y+3/4,x+3/4,-z+5/4
32 z+1/2,x+1/2,y+1/2
33 y+1/2,z+1/2,x+1/2
34 -y+1/2,-z+1,x+1/2
35 z+1/2,-x+1/2,-y+1
36 -y+1,z+1/2,-x+1/2
37 -z+1/2,-x+1,y+1/2
38 -z+1,x+1/2,-y+1/2
39 y+1/2,-z+1/2,-x+1
40 x+1/2,-y+1/2,-z+1
41 -x+1,y+1/2,-z+1/2
42 -x+1/2,-y+1,z+1/2
43 -y+3/4,-x+5/4,z+5/4
44 y+3/4,x+3/4,z+3/4
45 -z+3/4,y+3/4,-x+5/4
46 z+3/4,y+3/4,x+3/4
47 x+3/4,-z+5/4,-y+3/4
48 x+3/4,z+3/4,y+3/4

_symmetry_Int_Tables_number      220
_cell_length_a                   22.3819(3)
_cell_length_b                   22.3819(3)
_cell_length_c                   22.3819(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11212.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13463
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4700
_cell_measurement_theta_min      2.5740
_exptl_absorpt_coefficient_mu    1.540
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8867
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'CrystalClear, Rigaku, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.1013
_exptl_crystal_description       prism
_exptl_crystal_F_000             3726.2140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31466
_diffrn_reflns_theta_full        24.9528
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.57
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.9945
_diffrn_measurement_device_type  
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.995
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              26
_reflns_limit_k_min              -26
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                1596
_reflns_number_total             1639
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_refine_diff_density_max         0.7637
_refine_diff_density_min         -0.5217
_refine_diff_density_rms         0.1177
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.14(6)
_refine_ls_d_res_high            0.8424
_refine_ls_d_res_low             7.9132
_refine_ls_goodness_of_fit_ref   1.2923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1639
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0877
_refine_ls_restrained_S_all      1.2799
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.2706
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F1-F1
 2.5 with sigma of 0.01
3. Rigid bond restraints
 Zn2, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Zn2 \\sim O1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(F1) \\sim Ueq, Uanis(B1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(B1) \\sim Ueq, Uanis(F1) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
5. Others
 Fixed Sof: H1a(0.33333) H1b(0.33333) H2e(0.33333) H2d(0.33333)
6.a Rotating group:
 O1(H1a,H1b), O2(H2e,H2d)
6.b Me refined with riding coordinates:
 C2(H2a,H2b,H2c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 1.5 1.75 0.875 0.0610(5) Uani 1.000000 4 S T P
Zn2 Zn 1.69677(7) 1.69677(7) 0.69677(7) 0.0964(7) Uani 1.000000 3 S TU P
N4 N 1.5629(3) 1.7166(3) 0.8233(3) 0.0674(14) Uani 1.000000 1 . . .
N1 N 1.6340(3) 1.6987(3) 0.7602(3) 0.0803(17) Uani 1.000000 1 . . .
N3 N 1.5778(4) 1.6574(3) 0.8236(4) 0.090(2) Uani 1.000000 1 . . .
N2 N 1.6222(5) 1.6492(3) 0.7879(4) 0.099(3) Uani 1.000000 1 . . .
C1 C 1.5990(4) 1.7421(3) 0.7836(3) 0.0664(15) Uani 1.000000 1 . . .
C2 C 1.6041(6) 1.8065(4) 0.7710(5) 0.107(3) Uani 1.000000 1 . . .
H2a H 1.6334(6) 1.8128(4) 0.7404(5) 0.160(5) Uiso 1.000000 1 R . .
H2b H 1.5661(6) 1.8215(4) 0.7578(5) 0.160(5) Uiso 1.000000 1 R . .
H2c H 1.6160(6) 1.8272(4) 0.8067(5) 0.160(5) Uiso 1.000000 1 R . .
O1 O 1.6420(4) 1.6420(4) 0.6420(4) 0.110(3) Uani 1.000000 3 S TU P
H1a H 1.6167(4) 1.6167(4) 0.6546(4) 0.165(5) Uiso 0.333330 1 GR . .
H1b H 1.6420(4) 1.6420(4) 0.6040(4) 0.165(5) Uiso 0.333330 1 GR . .
O2 O 1.7591(5) 1.7591(5) 0.7591(5) 0.165(8) Uani 1.000000 3 S T P
H2e H 1.7591(5) 1.7591(5) 0.7971(5) 0.248(12) Uiso 0.333330 1 GR . .
H2d H 1.7844(5) 1.7844(5) 0.7464(5) 0.248(12) Uiso 0.333330 1 GR . .
F1 F 1.6003(5) 1.9644(4) 0.7882(4) 0.139(3) Uani 1.000000 1 D U .
B1 B 1.625 2.0 0.75 0.090(6) Uani 1.000000 4 S TU P


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 N4 1.970(6) 18_885 ?
Zn1 N4 1.970(6) 7_856 ?
Zn1 N4 1.970(6) . ?
Zn1 N4 1.970(6) 30_476 ?
Zn2 N1 1.998(5) . ?
Zn2 N1 1.998(5) 8_654 ?
Zn2 N1 1.998(5) 9_564 ?
Zn2 O1 2.124(16) . ?
N4 N3 1.367(10) . ?
N4 C1 1.327(9) . ?
N1 N2 1.298(10) . ?
N1 C1 1.353(10) . ?
N3 N2 1.287(11) . ?
C1 C2 1.474(10) . ?
C2 H2a 0.9600 . ?
C2 H2b 0.9600 . ?
C2 H2c 0.9600 . ?
O1 H1a 0.8501 8_654 ?
O1 H1a 0.8501 . ?
O1 H1a 0.8501 9_564 ?
O1 H1b 0.8501 9_564 ?
O1 H1b 0.8501 . ?
O1 H1b 0.8501 8_654 ?
H1a H1b 0.6941 8_654 ?
H1a H1b 0.6941 9_564 ?
O2 H2e 0.8501 8_654 ?
O2 H2e 0.8501 9_564 ?
O2 H2e 0.8501 . ?
O2 H2d 0.8500 . ?
O2 H2d 0.8500 9_564 ?
O2 H2d 0.8500 8_654 ?
H2e H2d 0.6940 9_564 ?
H2e H2d 0.6940 8_654 ?
F1 B1 1.292(9) 3_873 ?

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
N4 Zn1 N4 108.1(4) . 18_885 ?
N4 Zn1 N4 108.1(4) 30_476 7_856 ?
N4 Zn1 N4 110.18(19) 30_476 . ?
N4 Zn1 N4 110.18(19) 7_856 18_885 ?
N4 Zn1 N4 110.18(18) 7_856 . ?
N4 Zn1 N4 110.18(18) 30_476 18_885 ?
N1 Zn2 N1 119.97(5) 9_564 . ?
N1 Zn2 N1 119.97(6) 8_654 . ?
N1 Zn2 N1 119.97(5) 8_654 9_564 ?
O1 Zn2 N1 91.0(2) . . ?
O1 Zn2 N1 91.0(2) . 8_654 ?
O1 Zn2 N1 91.0(2) . 9_564 ?
N3 N4 Zn1 122.6(5) . 18_885 ?
C1 N4 Zn1 131.6(5) . 18_885 ?
C1 N4 N3 105.7(6) . . ?
N2 N1 Zn2 117.6(5) . 8_654 ?
C1 N1 Zn2 134.3(5) . 8_654 ?
C1 N1 N2 108.0(6) . . ?
N2 N3 N4 108.9(6) . . ?
N3 N2 N1 109.3(7) . . ?
N1 C1 N4 107.7(6) . . ?
C2 C1 N4 126.5(7) . . ?
C2 C1 N1 125.6(7) . . ?
H2a C2 C1 109.5 . . ?
H2b C2 C1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 C1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H1a O1 Zn2 125.3 . . ?
H1a O1 Zn2 125.3 9_564 . ?
H1a O1 Zn2 125.3 8_654 . ?
H1a O1 H1a 90.0 8_654 9_564 ?
H1a O1 H1a 90.0 . 9_564 ?
H1a O1 H1a 90.0 8_654 . ?
H1b O1 Zn2 125.3 . . ?
H1b O1 Zn2 125.3 8_654 . ?
H1b O1 Zn2 125.3 9_564 . ?
H1b O1 H1a 48.2 . 8_654 ?
H1b O1 H1a 48.2 . 9_564 ?
H1b O1 H1a 109.5 . . ?
H1b O1 H1a 109.5 9_564 9_564 ?
H1b O1 H1a 48.2 8_654 9_564 ?
H1b O1 H1a 48.2 9_564 . ?
H1b O1 H1a 109.5 8_654 8_654 ?
H1b O1 H1a 48.2 9_564 8_654 ?
H1b O1 H1a 48.2 8_654 . ?
H1b O1 H1b 90.0 8_654 . ?
H1b O1 H1b 90.000000(14) 9_564 . ?
H1b O1 H1b 90.000000(14) 8_654 9_564 ?
H1b H1a O1 65.9 9_564 8_654 ?
H1b H1a O1 65.9 8_654 8_654 ?
H1a H1b O1 65.9 8_654 . ?
H1a H1b O1 65.9 9_564 . ?
H2e O2 H2e 90.0 9_564 8_654 ?
H2e O2 H2e 90.000000(18) 9_564 . ?
H2e O2 H2e 90.000000(18) . 8_654 ?
H2d O2 H2e 48.2 8_654 . ?
H2d O2 H2e 48.2 9_564 8_654 ?
H2d O2 H2e 48.2 . 8_654 ?
H2d O2 H2e 48.2 8_654 9_564 ?
H2d O2 H2e 109.5 9_564 9_564 ?
H2d O2 H2e 48.2 9_564 . ?
H2d O2 H2e 48.2 . 9_564 ?
H2d O2 H2e 109.5 8_654 8_654 ?
H2d O2 H2e 109.5 . . ?
H2d O2 H2d 90.0 9_564 . ?
H2d O2 H2d 90.0 8_654 . ?
H2d O2 H2d 90.0 9_564 8_654 ?
H2d H2e O2 65.9 8_654 9_564 ?
H2d H2e O2 65.9 9_564 9_564 ?
H2e H2d O2 65.9 8_654 . ?
H2e H2d O2 65.91302678(2) 9_564 . ?
F1 B1 F1 100.6(3) . 2_867 ?
F1 B1 F1 100.6(3) 3_873 . ?
F1 B1 F1 129.3(9) 3_873 2_867 ?
F1 B1 F1 100.6(4) 16_596 2_867 ?
F1 B1 F1 100.6(4) 3_873 16_596 ?
F1 B1 F1 129.3(9) 16_596 . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;
 ?
;

loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
F1 F1 1 2.5000 0.0100 2.5000

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
F1 0.0200
F1 0.2000
B1 0.2000
B1 0.0200

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
Zn2 O1 0.0100 0.1641 0.0064

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
Zn2 O1 0.0400


