# 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_trans_Zn3TiF7(H2O)2(taz)3_3H2O
_database_code_depnum_ccdc_archive 'CCDC 2031085'
loop_
_audit_author_name
_audit_author_address
'Jerome Lhoste'
;IMMM
France
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H16 F7 N9 O5 Ti Zn3'
_chemical_formula_weight         671.29

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'
Ti Ti 0.2776 0.4457 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cm

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

_cell_length_a                   11.2025(2)
_cell_length_b                   10.8541(2)
_cell_length_c                   8.8565(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.7580(10)
_cell_angle_gamma                90.00
_cell_volume                     969.89(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2201
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      33.4

_exptl_crystal_description       platelets
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.094
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    4.169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            33888
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         32.61
_reflns_number_total             3699
_reflns_number_gt                3661
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.629(9)
_refine_ls_number_reflns         3699
_refine_ls_number_parameters     170
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55313(6) 0.0000 0.50946(8) 0.00801(8) Uani 1 2 d S . .
Zn2 Zn 0.06600(6) 0.33878(2) 0.17190(8) 0.00783(7) Uani 1 1 d . . .
Ti1 Ti 0.0000 0.0000 0.0000 0.00885(10) Uani 1 2 d S . .
OW1 O 0.70439(19) 0.13657(18) 0.6061(3) 0.0141(3) Uani 1 1 d D . .
HW1A H 0.784(2) 0.107(4) 0.679(5) 0.063(9) Uiso 1 1 d D . .
HW1B H 0.727(4) 0.188(6) 0.543(7) 0.063(9) Uiso 1 1 d D . .
F1 F 0.1112(2) 0.5000 0.3078(3) 0.0110(3) Uani 1 2 d S . .
F2 F -0.00490(19) 0.17288(14) -0.0042(2) 0.0149(3) Uani 1 1 d . . .
F3 F -0.0717(2) 0.0000 -0.2371(3) 0.0153(4) Uani 1 2 d S . .
F4 F 0.1670(2) 0.0000 0.0035(3) 0.0175(4) Uani 1 2 d S . .
F5 F 0.0659(3) 0.0000 0.2300(3) 0.0200(4) Uani 1 2 d S . .
F6 F -0.1725(2) 0.0000 -0.0249(3) 0.0156(4) Uani 1 2 d S . .
N1 N 0.0264(2) 0.43672(17) -0.0366(2) 0.0094(3) Uani 1 1 d . . .
N2 N 0.5092(3) 0.0000 0.7168(4) 0.0112(5) Uani 1 2 d S . .
N3 N 0.42698(19) 0.20061(18) 0.2451(3) 0.0099(3) Uani 1 1 d . . .
N4 N 0.4193(2) 0.1415(2) 0.3782(3) 0.0101(3) Uani 1 1 d . . .
N5 N 0.24349(19) 0.26242(18) 0.2564(3) 0.0100(3) Uani 1 1 d . . .
C1 C 0.0157(2) 0.4027(2) -0.1853(3) 0.0110(3) Uani 1 1 d . . .
H1 H 0.0129 0.3211 -0.2186 0.013 Uiso 1 1 calc R . .
C2 C 0.3085(2) 0.1806(2) 0.3799(3) 0.0107(3) Uani 1 1 d . . .
H2 H 0.2784 0.1546 0.4574 0.013 Uiso 1 1 calc R . .
C3 C 0.3208(2) 0.2711(2) 0.1753(3) 0.0106(4) Uani 1 1 d . . .
H3 H 0.3018 0.3205 0.0819 0.013 Uiso 1 1 calc R . .
OW2 O 0.9689(5) 0.0000 0.4632(5) 0.0367(9) Uani 1 2 d SD . .
HW2A H 0.970(3) 0.0000 0.362(2) 0.063(9) Uiso 1 2 d SD . .
HW2B H 0.8814(9) 0.0000 0.435(4) 0.063(9) Uiso 1 2 d SD . .
OW3 O 0.1493(4) 0.1537(2) -0.2764(5) 0.0369(7) Uani 1 1 d D . .
HW3A H 0.212(3) 0.099(3) -0.215(7) 0.063(9) Uiso 1 1 d D . .
HW3B H 0.083(4) 0.105(3) -0.344(6) 0.063(9) Uiso 1 1 d 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 N2 2.097(3) . ?
Zn1 N4 2.108(2) 2 ?
Zn1 N4 2.108(2) . ?
Zn1 OW1 2.1309(19) . ?
Zn1 OW1 2.1309(19) 2 ?
Zn1 F1 2.150(2) 3_545 ?
Zn2 N3 1.9762(18) 4_455 ?
Zn2 N5 1.9767(18) . ?
Zn2 N1 2.0060(18) . ?
Zn2 F1 2.0586(11) . ?
Zn2 F2 2.2866(16) . ?
Ti1 F5 1.841(2) . ?
Ti1 F6 1.848(2) . ?
Ti1 F4 1.858(2) . ?
Ti1 F2 1.8772(15) 2 ?
Ti1 F2 1.8772(15) . ?
Ti1 F3 1.894(2) . ?
OW1 HW1A 0.9000(10) . ?
OW1 HW1B 0.9000(10) . ?
F1 Zn2 2.0586(11) 2_565 ?
F1 Zn1 2.150(2) 3_455 ?
N1 C1 1.322(3) . ?
N1 N1 1.374(4) 2_565 ?
N2 C1 1.348(3) 4_556 ?
N2 C1 1.348(3) 3_546 ?
N3 C3 1.320(3) . ?
N3 N4 1.377(3) . ?
N3 Zn2 1.9762(18) 4 ?
N4 C2 1.318(3) . ?
N5 C3 1.348(3) . ?
N5 C2 1.350(3) . ?
C1 N2 1.348(3) 3_454 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
OW2 HW2A 0.9000(10) . ?
OW2 HW2B 0.9000(10) . ?
OW3 HW3A 0.9000(10) . ?
OW3 HW3B 0.9000(10) . ?

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
N2 Zn1 N4 95.82(8) . 2 ?
N2 Zn1 N4 95.82(8) . . ?
N4 Zn1 N4 93.55(12) 2 . ?
N2 Zn1 OW1 95.55(8) . . ?
N4 Zn1 OW1 168.31(8) 2 . ?
N4 Zn1 OW1 88.02(8) . . ?
N2 Zn1 OW1 95.55(8) . 2 ?
N4 Zn1 OW1 88.02(8) 2 2 ?
N4 Zn1 OW1 168.31(8) . 2 ?
OW1 Zn1 OW1 88.16(10) . 2 ?
N2 Zn1 F1 176.39(11) . 3_545 ?
N4 Zn1 F1 86.65(7) 2 3_545 ?
N4 Zn1 F1 86.65(7) . 3_545 ?
OW1 Zn1 F1 81.88(7) . 3_545 ?
OW1 Zn1 F1 81.88(7) 2 3_545 ?
N3 Zn2 N5 126.26(8) 4_455 . ?
N3 Zn2 N1 121.73(8) 4_455 . ?
N5 Zn2 N1 110.77(8) . . ?
N3 Zn2 F1 91.20(8) 4_455 . ?
N5 Zn2 F1 100.57(8) . . ?
N1 Zn2 F1 89.28(7) . . ?
N3 Zn2 F2 87.92(7) 4_455 . ?
N5 Zn2 F2 85.54(7) . . ?
N1 Zn2 F2 85.25(7) . . ?
F1 Zn2 F2 172.96(7) . . ?
F5 Ti1 F6 91.58(11) . . ?
F5 Ti1 F4 93.75(12) . . ?
F6 Ti1 F4 174.67(11) . . ?
F5 Ti1 F2 90.92(6) . 2 ?
F6 Ti1 F2 88.71(6) . 2 ?
F4 Ti1 F2 91.20(6) . 2 ?
F5 Ti1 F2 90.92(6) . . ?
F6 Ti1 F2 88.71(6) . . ?
F4 Ti1 F2 91.20(6) . . ?
F2 Ti1 F2 176.88(12) 2 . ?
F5 Ti1 F3 178.71(12) . . ?
F6 Ti1 F3 87.14(11) . . ?
F4 Ti1 F3 87.54(11) . . ?
F2 Ti1 F3 89.05(6) 2 . ?
F2 Ti1 F3 89.05(6) . . ?
Zn1 OW1 HW1A 114(3) . . ?
Zn1 OW1 HW1B 125(4) . . ?
HW1A OW1 HW1B 102.11(15) . . ?
Zn2 F1 Zn2 116.44(10) . 2_565 ?
Zn2 F1 Zn1 113.53(6) . 3_455 ?
Zn2 F1 Zn1 113.53(6) 2_565 3_455 ?
Ti1 F2 Zn2 140.82(9) . . ?
C1 N1 N1 106.20(13) . 2_565 ?
C1 N1 Zn2 131.08(16) . . ?
N1 N1 Zn2 122.00(5) 2_565 . ?
C1 N2 C1 103.1(3) 4_556 3_546 ?
C1 N2 Zn1 126.55(15) 4_556 . ?
C1 N2 Zn1 126.55(15) 3_546 . ?
C3 N3 N4 106.95(17) . . ?
C3 N3 Zn2 130.53(15) . 4 ?
N4 N3 Zn2 122.12(15) . 4 ?
C2 N4 N3 105.68(18) . . ?
C2 N4 Zn1 132.50(16) . . ?
N3 N4 Zn1 121.13(14) . . ?
C3 N5 C2 103.45(18) . . ?
C3 N5 Zn2 122.87(15) . . ?
C2 N5 Zn2 133.00(15) . . ?
N1 C1 N2 112.2(2) . 3_454 ?
N1 C1 H1 123.9 . . ?
N2 C1 H1 123.9 3_454 . ?
N4 C2 N5 112.38(19) . . ?
N4 C2 H2 123.8 . . ?
N5 C2 H2 123.8 . . ?
N3 C3 N5 111.54(19) . . ?
N3 C3 H3 124.2 . . ?
N5 C3 H3 124.2 . . ?
HW2A OW2 HW2B 102.12(15) . . ?
HW3A OW3 HW3B 102.11(15) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        32.61
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.245
####################################################################### 
# 
# 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_Zn3TiF7OW2taz3
_database_code_depnum_ccdc_archive 'CCDC 2033140'
loop_
_audit_author_name
_audit_author_address
'Jerome Lhoste'
;IMMM
France
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;
#=============================================================================

_audit_creation_date             18/09/2020
_audit_creation_method           'FullProf Suite'

#=============================================================================

#=============================================================================
# If more than one structure is reported, the remaining sections should be 
# completed per structure. For each data set, replace the '?' in the
# data_? line below by a unique identifier.


#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 F7 N9 O2 Ti Zn3'
_chemical_formula_weight         607.19
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410
-1.61200 0.67800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 9.75950 7.85080 7.35580 0.50000 1.69910 35.63380 1.90210 116.10500 1.28070
0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760
0.06900 0.05300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C m'
_symmetry_space_group_name_Hall  'C -2y'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x,-y,z
x+1/2,y+1/2,z
x+1/2,-y+1/2,z

_cell_length_a                   11.2482(7)
_cell_length_b                   10.7250(7)
_cell_length_c                   8.8010(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.673(3)
_cell_angle_gamma                90.0000
_cell_volume                     964.80(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    355
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions
_exptl_crystal_description       microcristalline
_exptl_crystal_colour            white

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      355
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_wavelength     1.54175
_diffrn_measurement_device_type  'Panalytical XPERT-PRO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        2865
_pd_meas_2theta_range_min        5.21725
_pd_meas_2theta_range_max        100.93939
_pd_meas_2theta_range_inc        0.033434

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        10.6662
_pd_proc_ls_prof_wR_factor       14.8198
_pd_proc_ls_prof_wR_expected     3.4244

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       19.8213
_pd_proc_ls_prof_cwR_factor      22.7399
_pd_proc_ls_prof_cwR_expected    5.2545

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            18.7290
_pd_proc_ls_prof_echi2           19.1271
_refine_ls_goodness_of_fit_all   4.3267

#  Items related to LS refinement

_refine_ls_R_I_factor            10.7546
_refine_ls_number_reflns         1146
_refine_ls_number_parameters     100
_refine_ls_number_restraints     29

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.1889
_pd_proc_2theta_range_max        100.9110
_pd_proc_2theta_range_inc        0.033434
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Zn1 0.5267(8) 0.00000 0.5221(9) 0.028(4) 1.00000 Uiso Zn
Zn2 0.0552(6) 0.3407(5) 0.1791(8) 0.045(3) 1.00000 Uiso Zn
Ti 0.00000 0.00000 0.00000 0.047(6) 1.00000 Uiso Ti
F1 0.075(3) 0.50000 0.311(2) 0.054(5) 1.00000 Uiso F
F2 -0.022(2) 0.1745(8) 0.007(2) 0.054(5) 1.00000 Uiso F
F3 -0.007(4) 0.00000 -0.222(2) 0.054(5) 1.00000 Uiso F
F4 0.1739(13) 0.00000 0.036(4) 0.054(5) 1.00000 Uiso F
F5 0.035(4) 0.00000 0.2263(18) 0.054(5) 1.00000 Uiso F
F6 -0.1665(16) 0.00000 -0.006(4) 0.054(5) 1.00000 Uiso F
Ow1 0.675(2) 0.144(2) 0.600(3) 0.054(5) 1.00000 Uiso O
N1 0.032(4) 0.4374(6) -0.0201(18) 0.01267 1.00000 Uiso N
N2 0.482(2) 0.00000 0.7310(16) 0.01267 1.00000 Uiso N
N3 0.4128(13) 0.2079(12) 0.2415(17) 0.01267 1.00000 Uiso N
N4 0.4031(12) 0.1520(13) 0.3771(16) 0.01267 1.00000 Uiso N
N5 0.2445(11) 0.2921(15) 0.2678(19) 0.01267 1.00000 Uiso N
C1 0.026(3) 0.4033(10) -0.1691(15) 0.01267 1.00000 Uiso C
C2 0.2978(14) 0.2017(15) 0.384(2) 0.01267 1.00000 Uiso C
C3 0.3298(10) 0.3021(9) 0.1973(15) 0.01267 1.00000 Uiso C

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

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 F1 2.14(3) 3_545 ?
Zn1 Ow1 2.16(2) 1_555 ?
Zn1 Ow1 2.16(2) 2_555 ?
Zn1 N2 2.10(2) 1_555 ?
Zn1 N4 2.177(13) 1_555 ?
Zn1 N4 2.177(13) 2_555 ?
Zn2 F1 2.025(12) 1_555 ?
Zn2 F2 2.264(13) 1_555 ?
Zn2 N1 1.958(19) 1_555 ?
Zn2 N3 1.968(19) 4_455 ?
Zn2 N5 2.007(13) 1_555 ?
Ti F2 1.892(9) 1_555 ?
Ti F2 1.892(9) 2_555 ?
Ti F3 1.92(2) 1_555 ?
Ti F4 1.846(17) 1_555 ?
Ti F5 1.862(19) 1_555 ?
Ti F6 1.85(2) 1_555 ?
F1 Zn1 2.14(3) 3_455 ?
F1 Zn2 2.025(12) 1_555 ?
F1 Zn2 2.025(12) 2_565 ?
F2 Zn2 2.264(13) 1_555 ?
F2 Ti 1.892(9) 1_555 ?
F2 F6 2.45(2) 1_555 ?
F3 Ti 1.92(2) 1_555 ?
F3 F4 2.33(3) 1_555 ?
F4 Ti 1.846(17) 1_555 ?
F4 F3 2.33(3) 1_555 ?
F5 Ti 1.862(19) 1_555 ?
F5 F6 2.33(3) 1_555 ?
F6 Ti 1.85(2) 1_555 ?
F6 F2 2.45(2) 1_555 ?
F6 F2 2.45(2) 2_555 ?
F6 F5 2.33(3) 1_555 ?
Ow1 Zn1 2.16(2) 1_555 ?
N1 Zn2 1.958(19) 1_555 ?
N1 N1 1.343(9) 2_565 ?
N1 N2 2.13(2) 3_454 ?
N1 C1 1.34(3) 1_555 ?
N1 C1 2.14(2) 2_565 ?
N2 Zn1 2.10(2) 1_555 ?
N2 N1 2.13(2) 3_546 ?
N2 N1 2.13(2) 4_556 ?
N2 C1 1.315(14) 3_546 ?
N2 C1 1.315(14) 4_556 ?
N3 Zn2 1.968(19) 4_555 ?
N3 N4 1.38(2) 1_555 ?
N3 N5 2.20(2) 1_555 ?
N3 C2 2.15(3) 1_555 ?
N3 C3 1.319(16) 1_555 ?
N4 Zn1 2.177(13) 1_555 ?
N4 N3 1.38(2) 1_555 ?
N4 N5 2.221(18) 1_555 ?
N4 C2 1.32(2) 1_555 ?
N4 C3 2.165(17) 1_555 ?
N5 Zn2 2.007(13) 1_555 ?
N5 N3 2.20(2) 1_555 ?
N5 N4 2.221(18) 1_555 ?
N5 C2 1.35(2) 1_555 ?
N5 C3 1.35(2) 1_555 ?
C1 N1 1.34(3) 1_555 ?
C1 N1 2.14(2) 2_565 ?
C1 N2 1.315(14) 3_454 ?
C1 C1 2.074(15) 2_565 ?
C2 N3 2.15(3) 1_555 ?
C2 N4 1.32(2) 1_555 ?
C2 N5 1.35(2) 1_555 ?
C2 C3 2.12(2) 1_555 ?
C3 N3 1.319(16) 1_555 ?
C3 N4 2.165(17) 1_555 ?
C3 N5 1.35(2) 1_555 ?
C3 C2 2.12(2) 1_555 ?

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
F1 Zn1 Ow1 80.4(13) 3_545 1_555 ?
F1 Zn1 Ow1 80.4(13) 3_545 2_555 ?
F1 Zn1 N2 179(2) 3_545 1_555 ?
F1 Zn1 N4 79.8(14) 3_545 1_555 ?
F1 Zn1 N4 79.8(14) 3_545 2_555 ?
Ow1 Zn1 Ow1 91.1(14) 1_555 2_555 ?
Ow1 Zn1 N2 99.1(16) 1_555 1_555 ?
Ow1 Zn1 N4 82.6(10) 1_555 1_555 ?
Ow1 Zn1 N4 160.0(14) 1_555 2_555 ?
Ow1 Zn1 N2 99.1(16) 2_555 1_555 ?
Ow1 Zn1 N4 160.0(14) 2_555 1_555 ?
Ow1 Zn1 N4 82.6(10) 2_555 2_555 ?
N2 Zn1 N4 100.7(10) 1_555 1_555 ?
N2 Zn1 N4 100.7(10) 1_555 2_555 ?
N4 Zn1 N4 97.0(9) 1_555 2_555 ?
F1 Zn2 F2 165.3(9) 1_555 1_555 ?
F1 Zn2 N1 90.5(6) 1_555 1_555 ?
F1 Zn2 N3 88.3(11) 1_555 4_455 ?
F1 Zn2 N5 98.7(13) 1_555 1_555 ?
F2 Zn2 N1 87.0(9) 1_555 1_555 ?
F2 Zn2 N3 81.3(11) 1_555 4_455 ?
F2 Zn2 N5 96.0(9) 1_555 1_555 ?
N1 Zn2 N3 125(2) 1_555 4_455 ?
N1 Zn2 N5 102.1(13) 1_555 1_555 ?
N3 Zn2 N5 132.7(13) 4_455 1_555 ?
F2 Ti F2 163.1(8) 1_555 2_555 ?
F2 Ti F3 94.7(5) 1_555 1_555 ?
F2 Ti F4 97.9(12) 1_555 1_555 ?
F2 Ti F5 86.4(10) 1_555 1_555 ?
F2 Ti F6 81.7(12) 1_555 1_555 ?
F2 Ti F3 94.7(14) 2_555 1_555 ?
F2 Ti F4 97.9(12) 2_555 1_555 ?
F2 Ti F5 86.4(10) 2_555 1_555 ?
F2 Ti F6 81.7(12) 2_555 1_555 ?
F3 Ti F4 76.4(15) 1_555 1_555 ?
F3 Ti F5 171(2) 1_555 1_555 ?
F3 Ti F6 111(3) 1_555 1_555 ?
F4 Ti F5 95(2) 1_555 1_555 ?
F4 Ti F6 172.5(20) 1_555 1_555 ?
F5 Ti F6 77.9(16) 1_555 1_555 ?
Zn1 F1 Zn2 119.4(10) 3_455 1_555 ?
Zn1 F1 Zn2 119.4(10) 3_455 2_565 ?
Zn2 F1 Zn2 115.1(6) 1_555 2_565 ?
Zn2 F2 Ti 141.4(5) 1_555 1_555 ?
Zn2 F2 F6 134.0(8) 1_555 1_555 ?
Ti F2 F6 48.4(8) 1_555 1_555 ?
Ti F3 F4 50.3(12) 1_555 1_555 ?
Ti F4 F3 53.2(12) 1_555 1_555 ?
Ti F5 F6 50.9(12) 1_555 1_555 ?
Ti F6 F2 49.8(9) 1_555 1_555 ?
Ti F6 F2 49.8(9) 1_555 2_555 ?
Ti F6 F5 51.3(12) 1_555 1_555 ?
F2 F6 F2 99.6(8) 1_555 2_555 ?
F2 F6 F5 64.9(11) 1_555 1_555 ?
F2 F6 F5 64.9(11) 2_555 1_555 ?
Zn2 N1 N1 122.0(11) 1_555 2_565 ?
Zn2 N1 N2 165.2(11) 1_555 3_454 ?
Zn2 N1 C1 131.9(7) 1_555 1_555 ?
Zn2 N1 C1 158.5(12) 1_555 2_565 ?
N1 N1 N2 71.6(11) 2_565 3_454 ?
N1 N1 C1 105.9(19) 2_565 1_555 ?
C1 N1 C1 69.0(15) 1_555 2_565 ?
Zn1 N2 N1 147.6(16) 1_555 3_546 ?
Zn1 N2 N1 147.6(16) 1_555 4_556 ?
Zn1 N2 C1 115.1(15) 1_555 3_546 ?
Zn1 N2 C1 115.1(15) 1_555 4_556 ?
N1 N2 C1 72.4(12) 3_546 4_556 ?
N1 N2 C1 72.4(12) 4_556 3_546 ?
C1 N2 C1 104.1(13) 3_546 4_556 ?
Zn2 N3 N4 119.6(15) 4_555 1_555 ?
Zn2 N3 N5 167.6(12) 4_555 1_555 ?
Zn2 N3 C2 156.1(15) 4_555 1_555 ?
Zn2 N3 C3 132.7(13) 4_555 1_555 ?
N4 N3 N5 72.8(13) 1_555 1_555 ?
N4 N3 C3 106.6(16) 1_555 1_555 ?
C2 N3 C3 70.8(14) 1_555 1_555 ?
Zn1 N4 N3 124.8(13) 1_555 1_555 ?
Zn1 N4 N5 164.1(10) 1_555 1_555 ?
Zn1 N4 C2 129.8(15) 1_555 1_555 ?
Zn1 N4 C3 160.2(8) 1_555 1_555 ?
N3 N4 N5 70.8(14) 1_555 1_555 ?
N3 N4 C2 105(2) 1_555 1_555 ?
C2 N4 C3 70.1(15) 1_555 1_555 ?
Zn2 N5 N3 152.6(11) 1_555 1_555 ?
Zn2 N5 N4 150.9(10) 1_555 1_555 ?
Zn2 N5 C2 122.9(14) 1_555 1_555 ?
Zn2 N5 C3 130.1(14) 1_555 1_555 ?
N3 N5 C2 69.9(15) 1_555 1_555 ?
N4 N5 C3 69.9(13) 1_555 1_555 ?
C2 N5 C3 103(2) 1_555 1_555 ?
N1 C1 N2 107(2) 1_555 3_454 ?
N1 C1 C1 74.1(16) 1_555 2_565 ?
N1 C1 N2 71.7(12) 2_565 3_454 ?
N3 C2 N5 73.8(15) 1_555 1_555 ?
N4 C2 N5 112.1(19) 1_555 1_555 ?
N4 C2 C3 74.0(14) 1_555 1_555 ?
N3 C3 N5 110.8(20) 1_555 1_555 ?
N3 C3 C2 73.2(15) 1_555 1_555 ?
N4 C3 N5 74.4(13) 1_555 1_555 ?
####################################################################### 
# 
# 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_Zn3TiF7(taz)3
_database_code_depnum_ccdc_archive 'CCDC 2033141'
loop_
_audit_author_name
_audit_author_address
'Jerome Lhoste'
;IMMM
France
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
__chemical_formula_moiety        'C6 H6 F7 N9 Ti Zn3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H6 F7 N9 Ti Zn3'
_chemical_formula_weight         581.24
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410
-1.61200 0.67800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 9.75950 7.85080 7.35580 0.50000 1.69910 35.63380 1.90210 116.10500 1.28070
0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760
0.06900 0.05300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C m'
_symmetry_space_group_name_Hall  'C -2y'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x,-y,z
x+1/2,y+1/2,z
x+1/2,-y+1/2,z

_cell_length_a                   11.1990(3)
_cell_length_b                   10.6391(3)
_cell_length_c                   7.3676(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.4658(10)
_cell_angle_gamma                90.0000
_cell_volume                     857.13(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions
_exptl_crystal_description       microcristalline
_exptl_crystal_colour            white


# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      296
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_wavelength     1.54175
_diffrn_measurement_device_type  'Panalytical XPERT-PRO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5678
_pd_meas_2theta_range_min        5.12162
_pd_meas_2theta_range_max        99.99150
_pd_meas_2theta_range_inc        0.016712

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.3931
_pd_proc_ls_prof_wR_factor       4.4145
_pd_proc_ls_prof_wR_expected     2.3140

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       7.7226
_pd_proc_ls_prof_cwR_factor      7.8912
_pd_proc_ls_prof_cwR_expected    4.1364

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            3.6396
_pd_proc_ls_prof_echi2           3.7609
_refine_ls_goodness_of_fit_all   1.9078

#  Items related to LS refinement

_refine_ls_R_I_factor            2.5793
_refine_ls_number_reflns         1021
_refine_ls_number_parameters     92
_refine_ls_number_restraints     6

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0384
_pd_proc_2theta_range_max        99.9083
_pd_proc_2theta_range_inc        0.016712
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Zn2 -0.0449(4) 0.3326(2) -0.1999(5) 0.0365(9) 1.00000 Uiso Zn
Zn1 0.2567(5) 0.00000 0.4394(7) 0.0385(14) 1.00000 Uiso Zn
Ti 0.00000 0.00000 0.00000 0.0351(19) 1.00000 Uiso Ti
F1 0.4201(13) 0.00000 -0.3587(15) 0.0609(17) 1.00000 Uiso F
F2 -0.0079(10) -0.1716(9) -0.0099(14) 0.0609(17) 1.00000 Uiso F
F3 0.0894(11) 0.00000 0.2454(13) 0.0609(17) 1.00000 Uiso F
F4 0.1476(7) 0.00000 -0.0814(16) 0.0609(17) 1.00000 Uiso F
F5 -0.0806(10) 0.00000 -0.2518(8) 0.0609(17) 1.00000 Uiso F
F6 -0.1463(13) 0.00000 0.0739(18) 0.0609(17) 1.00000 Uiso F
N1 -0.0499(9) 0.4356(3) 0.0301(10) 0.0120(18) 1.00000 Uiso N
N2 0.3606(15) 0.00000 0.226(2) 0.0120(18) 1.00000 Uiso N
N3 -0.2126(11) 0.2716(9) -0.3017(16) 0.0120(18) 1.00000 Uiso N
N4 -0.2909(10) 0.3444(11) 0.5581(16) 0.0120(18) 1.00000 Uiso N
N5 0.0921(12) 0.2771(8) -0.3036(12) 0.0120(18) 1.00000 Uiso N
C1 -0.0976(10) 0.3987(9) 0.1715(12) 0.0120(18) 1.00000 Uiso C
C2 0.6034(12) 0.3058(10) 0.5623(13) 0.0120(18) 1.00000 Uiso C
C3 0.2094(13) 0.2995(13) -0.236(2) 0.0120(18) 1.00000 Uiso C
H1 -0.1039 0.31030 0.21137 0.0120(18) 1.00000 Uiso H
H2 0.52695 0.33693 0.47634 0.0120(18) 1.00000 Uiso H
H3 0.23398 0.35593 -0.1243 0.0120(18) 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

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
Zn2 F1 2.120(6) 3_455 ?
Zn2 F2 2.194(10) 2_555 ?
Zn2 N1 2.029(8) 1_555 ?
Zn2 N3 1.976(12) 1_555 ?
Zn2 N5 1.947(14) 1_555 ?
Zn1 F1 2.094(13) 1_556 ?
Zn1 F3 2.097(11) 1_555 ?
Zn1 N2 2.148(18) 1_555 ?
Zn1 N4 1.998(12) 3_545 ?
Zn1 N4 1.998(12) 4_555 ?
Ti F2 1.829(10) 1_555 ?
Ti F2 1.829(10) 2_555 ?
Ti F3 1.868(9) 1_555 ?
Ti F4 1.876(10) 1_555 ?
Ti F5 1.880(6) 1_555 ?
Ti F6 1.835(15) 1_555 ?
F1 Zn2 2.120(6) 3_545 ?
F1 Zn2 2.120(6) 4_555 ?
F1 Zn1 2.094(13) 1_554 ?
F2 Zn2 2.194(10) 2_555 ?
F2 Ti 1.829(10) 1_555 ?
F2 F3 2.678(12) 1_555 ?
F2 F4 2.653(13) 1_555 ?
F2 F5 2.558(10) 1_555 ?
F2 F6 2.555(15) 1_555 ?
F3 Zn1 2.097(11) 1_555 ?
F3 Ti 1.868(9) 1_555 ?
F3 F2 2.678(12) 1_555 ?
F3 F2 2.678(12) 2_555 ?
F3 F4 2.627(16) 1_555 ?
F3 F6 2.669(17) 1_555 ?
F4 Ti 1.876(10) 1_555 ?
F4 F2 2.653(13) 1_555 ?
F4 F2 2.653(13) 2_555 ?
F4 F3 2.627(16) 1_555 ?
F4 F5 2.593(13) 1_555 ?
F5 Ti 1.880(6) 1_555 ?
F5 F2 2.558(10) 1_555 ?
F5 F2 2.558(10) 2_555 ?
F5 F4 2.593(13) 1_555 ?
F5 F6 2.657(16) 1_555 ?
F6 Ti 1.835(15) 1_555 ?
F6 F2 2.555(15) 1_555 ?
F6 F2 2.555(15) 2_555 ?
F6 F3 2.669(17) 1_555 ?
F6 F5 2.657(16) 1_555 ?
N1 Zn2 2.029(8) 1_555 ?
N1 N1 1.370(5) 2_565 ?
N1 C1 1.329(14) 1_555 ?
N2 Zn1 2.148(18) 1_555 ?
N2 C1 1.274(14) 3_545 ?
N2 C1 1.274(14) 4_555 ?
N3 Zn2 1.976(12) 1_555 ?
N3 N4 1.430(15) 1_554 ?
N3 C3 1.324(20) 4_455 ?
N4 Zn1 1.998(12) 3_455 ?
N4 N3 1.430(15) 1_556 ?
N4 C2 1.260(18) 1_455 ?
N5 Zn2 1.947(14) 1_555 ?
N5 C2 1.351(14) 4_454 ?
N5 C3 1.322(19) 1_555 ?
C1 N1 1.329(14) 1_555 ?
C1 N2 1.274(14) 3_455 ?
C2 N4 1.260(18) 1_655 ?
C2 N5 1.351(14) 4_556 ?
C3 N3 1.324(20) 4_555 ?
C3 N5 1.322(19) 1_555 ?

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
F1 Zn2 F2 174.0(7) 3_455 2_555 ?
F1 Zn2 N1 88.4(6) 3_455 1_555 ?
F1 Zn2 N3 91.1(7) 3_455 1_555 ?
F1 Zn2 N5 96.1(7) 3_455 1_555 ?
F2 Zn2 N1 85.7(5) 2_555 1_555 ?
F2 Zn2 N3 91.1(7) 2_555 1_555 ?
F2 Zn2 N5 87.6(8) 2_555 1_555 ?
N1 Zn2 N3 107.4(7) 1_555 1_555 ?
N1 Zn2 N5 131.1(9) 1_555 1_555 ?
N3 Zn2 N5 121.1(5) 1_555 1_555 ?
F1 Zn1 F3 177.8(10) 1_556 1_555 ?
F1 Zn1 N2 89.5(9) 1_556 1_555 ?
F1 Zn1 N4 87.9(8) 1_556 3_545 ?
F1 Zn1 N4 87.9(8) 1_556 4_555 ?
F3 Zn1 N2 92.7(10) 1_555 1_555 ?
F3 Zn1 N4 90.8(7) 1_555 3_545 ?
F3 Zn1 N4 90.8(7) 1_555 4_555 ?
N2 Zn1 N4 123.9(11) 1_555 3_545 ?
N2 Zn1 N4 123.9(11) 1_555 4_555 ?
N4 Zn1 N4 111.9(9) 3_545 4_555 ?
F2 Ti F2 173.6(9) 1_555 2_555 ?
F2 Ti F3 92.9(3) 1_555 1_555 ?
F2 Ti F4 91.5(7) 1_555 1_555 ?
F2 Ti F5 87.2(6) 1_555 1_555 ?
F2 Ti F6 88.5(4) 1_555 1_555 ?
F2 Ti F3 92.9(7) 2_555 1_555 ?
F2 Ti F4 91.5(7) 2_555 1_555 ?
F2 Ti F5 87.2(6) 2_555 1_555 ?
F2 Ti F6 88.5(9) 2_555 1_555 ?
F3 Ti F4 89.1(8) 1_555 1_555 ?
F3 Ti F5 176.4(7) 1_555 1_555 ?
F3 Ti F6 92.2(10) 1_555 1_555 ?
F4 Ti F5 87.3(6) 1_555 1_555 ?
F4 Ti F6 178.7(5) 1_555 1_555 ?
F5 Ti F6 91.3(9) 1_555 1_555 ?
Zn2 F1 Zn2 114.3(3) 3_545 4_555 ?
Zn2 F1 Zn1 114.9(5) 3_545 1_554 ?
Zn2 F1 Zn1 114.9(5) 4_555 1_554 ?
Zn2 F2 Ti 143.7(4) 2_555 1_555 ?
Zn2 F2 F3 166.5(5) 2_555 1_555 ?
Zn2 F2 F4 116.9(4) 2_555 1_555 ?
Zn2 F2 F5 97.2(4) 2_555 1_555 ?
Zn2 F2 F6 132.1(6) 2_555 1_555 ?
Ti F2 F5 47.2(4) 1_555 1_555 ?
Ti F2 F6 45.9(6) 1_555 1_555 ?
F3 F2 F4 59.0(5) 1_555 1_555 ?
F3 F2 F5 91.3(5) 1_555 1_555 ?
F3 F2 F6 61.3(6) 1_555 1_555 ?
F4 F2 F5 59.6(5) 1_555 1_555 ?
F4 F2 F6 90.8(7) 1_555 1_555 ?
F5 F2 F6 62.6(6) 1_555 1_555 ?
Zn1 F3 Ti 150.8(5) 1_555 1_555 ?
Zn1 F3 F2 130.3(6) 1_555 1_555 ?
Zn1 F3 F2 130.3(6) 1_555 2_555 ?
Zn1 F3 F4 105.2(7) 1_555 1_555 ?
Zn1 F3 F6 165.8(8) 1_555 1_555 ?
Ti F3 F4 45.6(5) 1_555 1_555 ?
F2 F3 F2 85.9(5) 1_555 2_555 ?
F2 F3 F4 60.0(5) 1_555 1_555 ?
F2 F3 F6 57.1(5) 1_555 1_555 ?
F2 F3 F4 60.0(5) 2_555 1_555 ?
F2 F3 F6 57.1(5) 2_555 1_555 ?
F4 F3 F6 89.0(8) 1_555 1_555 ?
Ti F4 F3 45.3(5) 1_555 1_555 ?
Ti F4 F5 46.4(4) 1_555 1_555 ?
F2 F4 F2 87.0(6) 1_555 2_555 ?
F2 F4 F3 61.0(5) 1_555 1_555 ?
F2 F4 F5 58.4(5) 1_555 1_555 ?
F2 F4 F3 61.0(5) 2_555 1_555 ?
F2 F4 F5 58.4(5) 2_555 1_555 ?
F3 F4 F5 91.7(6) 1_555 1_555 ?
Ti F5 F2 45.5(4) 1_555 1_555 ?
Ti F5 F2 45.5(4) 1_555 2_555 ?
Ti F5 F4 46.3(4) 1_555 1_555 ?
F2 F5 F2 91.1(5) 1_555 2_555 ?
F2 F5 F4 62.0(5) 1_555 1_555 ?
F2 F5 F6 58.6(5) 1_555 1_555 ?
F2 F5 F4 62.0(5) 2_555 1_555 ?
F2 F5 F6 58.6(5) 2_555 1_555 ?
F4 F5 F6 89.9(7) 1_555 1_555 ?
Ti F6 F2 45.7(6) 1_555 1_555 ?
Ti F6 F2 45.7(6) 1_555 2_555 ?
Ti F6 F5 45.0(6) 1_555 1_555 ?
F2 F6 F2 91.2(6) 1_555 2_555 ?
F2 F6 F3 61.6(6) 1_555 1_555 ?
F2 F6 F5 58.7(5) 1_555 1_555 ?
F2 F6 F3 61.6(6) 2_555 1_555 ?
F2 F6 F5 58.7(5) 2_555 1_555 ?
F3 F6 F5 89.4(6) 1_555 1_555 ?
Zn2 N1 N1 122.7(5) 1_555 2_565 ?
Zn2 N1 N2 151.2(10) 1_555 3_455 ?
Zn2 N1 C1 125.7(9) 1_555 1_555 ?
Zn2 N1 C1 153.2(7) 1_555 2_565 ?
N1 N1 N2 70.4(9) 2_565 3_455 ?
N1 N1 C1 107.2(10) 2_565 1_555 ?
C1 N1 C1 71.4(9) 1_555 2_565 ?
Zn1 N2 N1 160.4(9) 1_555 3_545 ?
Zn1 N2 N1 160.4(9) 1_555 4_555 ?
Zn1 N2 C1 121.6(11) 1_555 3_545 ?
Zn1 N2 C1 121.6(11) 1_555 4_555 ?
N1 N2 C1 78.0(10) 3_545 4_555 ?
N1 N2 C1 78.0(10) 4_555 3_545 ?
C1 N2 C1 115.6(14) 3_545 4_555 ?
Zn2 N3 N4 118.7(10) 1_555 1_554 ?
Zn2 N3 N5 157.4(9) 1_555 4_455 ?
Zn2 N3 C2 150.5(9) 1_555 1_454 ?
Zn2 N3 C3 134.2(14) 1_555 4_455 ?
N4 N3 N5 71.1(10) 1_554 4_455 ?
N4 N3 C3 102.9(16) 1_554 4_455 ?
C2 N3 C3 67.7(12) 1_454 4_455 ?
Zn1 N4 N3 125.8(10) 3_455 1_556 ?
Zn1 N4 N5 156.4(8) 3_455 4_456 ?
Zn1 N4 C2 128.5(12) 3_455 1_455 ?
Zn1 N4 C3 159.6(10) 3_455 4_456 ?
N3 N4 N5 71.7(10) 1_556 4_456 ?
N3 N4 C2 103.8(15) 1_556 1_455 ?
C2 N4 C3 67.0(12) 1_455 4_456 ?
Zn2 N5 N3 156.4(10) 1_555 4_555 ?
Zn2 N5 N4 160.5(9) 1_555 4_554 ?
Zn2 N5 C2 133.7(11) 1_555 4_454 ?
Zn2 N5 C3 126.9(14) 1_555 1_555 ?
N3 N5 C2 67.0(10) 4_555 4_454 ?
N4 N5 C3 69.1(12) 4_554 1_555 ?
C2 N5 C3 98.7(15) 4_454 1_555 ?
N1 C1 N2 103.6(15) 1_555 3_455 ?
N1 C1 C1 72.8(8) 1_555 2_565 ?
N1 C1 N2 67.0(10) 2_565 3_455 ?
N3 C2 N5 77.1(11) 1_656 4_556 ?
N4 C2 N5 117.9(16) 1_655 4_556 ?
N4 C2 C3 78.1(13) 1_655 4_556 ?
N3 C3 N5 116.1(18) 4_555 1_555 ?
N3 C3 C2 75.2(12) 4_555 4_454 ?
N4 C3 N5 75.9(12) 4_554 1_555 ?
####################################################################### 
# 
# 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_Zn3TiF7OW2(taz)3_phase
_database_code_depnum_ccdc_archive 'CCDC 2033142'
loop_
_audit_author_name
_audit_author_address
'Jerome Lhoste'
;IMMM
France
;
_audit_update_record             
;
2020-09-25 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C6 H10 F7 N9 O2 Ti Zn3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H10 F7 N9 O2 Ti Zn3'
_chemical_formula_weight         617.27
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410
-1.61200 0.67800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 9.75950 7.85080 7.35580 0.50000 1.69910 35.63380 1.90210 116.10500 1.28070
0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760
0.06900 0.05300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-z+1/2

_cell_length_a                   17.3542(6)
_cell_length_b                   9.9387(4)
_cell_length_c                   11.2606(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1942.21(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions
_exptl_crystal_description       microcristalline
_exptl_crystal_colour            white

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      296
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_wavelength     1.54175
_diffrn_measurement_device_type  'Panalytical XPERT-PRO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        5582
_pd_meas_2theta_range_min        5.11700
_pd_meas_2theta_range_max        99.99400
_pd_meas_2theta_range_inc        0.017001

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        4.2499
_pd_proc_ls_prof_wR_factor       5.8356
_pd_proc_ls_prof_wR_expected     1.3296

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       8.9470
_pd_proc_ls_prof_cwR_factor      10.2317
_pd_proc_ls_prof_cwR_expected    2.3312

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            19.2633
_pd_proc_ls_prof_echi2           19.8815
_refine_ls_goodness_of_fit_all   4.4589

#  Items related to LS refinement

_refine_ls_R_I_factor            5.8382
_refine_ls_number_reflns         2384
_refine_ls_number_parameters     86
_refine_ls_number_restraints     8

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0181
_pd_proc_2theta_range_max        99.8951
_pd_proc_2theta_range_inc        0.017001
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Zn1 0.1256(2) 0.25000 0.2761(3) 0.0228(13) 1.00000 Uiso Zn
Zn2 0.29567(15) 0.42985(20) 0.33396(19) 0.0204(9) 1.00000 Uiso Zn
Ti1 0.4418(3) 0.75000 0.2463(5) 0.0272(20) 1.00000 Uiso Ti
F1 0.2412(6) 0.25000 0.3515(11) 0.0343(15) 1.00000 Uiso F
F2 0.3718(5) 0.6066(7) 0.2862(6) 0.0343(15) 1.00000 Uiso F
F3 0.4016(6) 0.75000 0.0983(10) 0.0343(15) 1.00000 Uiso F
F4 0.5152(5) 0.8782(6) 0.1858(7) 0.0343(15) 1.00000 Uiso F
F5 0.4865(7) 0.75000 0.3912(9) 0.0343(15) 1.00000 Uiso F
Ow1 0.0942(5) 0.4100(10) 0.4044(7) 0.0343(15) 1.00000 Uiso O
Hw1 0.08300 0.49761 0.40511 0.0343(15) 1.00000 Uiso H
Hw2 0.05554 0.36795 0.45871 0.0343(15) 1.00000 Uiso H
N1 -0.10499(12) 0.319426(7) 0.1825(10) 0.034(2) 1.00000 Uiso N
C1 -0.03094(12) 0.3541(4) 0.2029(15) 0.034(2) 1.00000 Uiso C
N2 0.01855(16) 0.25000 0.1921(17) 0.034(2) 1.00000 Uiso N
N3 0.2331(4) 0.4662(10) 0.1817(3) 0.034(2) 1.00000 Uiso N
N4 0.1645(3) 0.3987(10) 0.1652(2) 0.034(2) 1.00000 Uiso N
C2 0.1554(5) 0.4252(13) 0.0484(3) 0.034(2) 1.00000 Uiso C
C3 0.2578(5) 0.5343(12) 0.0852(4) 0.034(2) 1.00000 Uiso C
N5 0.2906(4) 0.4975(11) 0.4957(2) 0.034(2) 1.00000 Uiso N
H1 -0.0156 0.44324 0.19877 0.034(2) 1.00000 Uiso H
H2 0.10699 0.39572 0.00702 0.034(2) 1.00000 Uiso H
H3 0.30024 0.58617 0.07952 0.034(2) 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

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 F1 2.178(11) 1_555 ?
Zn1 Ow1 2.217(9) 1_555 ?
Zn1 Ow1 2.217(9) 7_555 ?
Zn1 N2 2.085(10) 1_555 ?
Zn1 N4 2.049(8) 1_555 ?
Zn1 N4 2.049(8) 7_555 ?
Zn2 F1 2.032(5) 1_555 ?
Zn2 F2 2.263(8) 1_555 ?
Zn2 N1 2.052(3) 8_555 ?
Zn2 N3 2.061(5) 1_555 ?
Zn2 N5 1.943(5) 1_555 ?
Ti1 F2 1.926(8) 1_555 ?
Ti1 F2 1.926(8) 7_565 ?
Ti1 F3 1.807(12) 1_555 ?
Ti1 F4 1.926(8) 1_555 ?
Ti1 F4 1.926(8) 7_565 ?
Ti1 F5 1.807(12) 1_555 ?
F1 Zn1 2.178(11) 1_555 ?
F1 Zn2 2.032(5) 1_555 ?
F1 Zn2 2.032(5) 7_555 ?
F2 Zn2 2.263(8) 1_555 ?
F2 Ti1 1.926(8) 1_555 ?
F3 Ti1 1.807(12) 1_555 ?
F4 Ti1 1.926(8) 1_555 ?
F5 Ti1 1.807(12) 1_555 ?
Ow1 Zn1 2.217(9) 1_555 ?
N1 Zn2 2.052(3) 8_455 ?
N1 N1 1.38001(10) 7_555 ?
N1 C1 1.350(5) 1_555 ?
N1 C1 2.163(4) 7_555 ?
N1 N2 2.255(3) 1_555 ?
C1 N1 1.350(5) 1_555 ?
C1 N1 2.163(4) 7_555 ?
C1 C1 2.069(6) 7_555 ?
C1 N2 1.350(4) 1_555 ?
N2 Zn1 2.085(10) 1_555 ?
N2 N1 2.255(3) 1_555 ?
N2 N1 2.255(3) 7_555 ?
N2 C1 1.350(4) 1_555 ?
N2 C1 1.350(4) 7_555 ?
N3 Zn2 2.061(5) 1_555 ?
N3 N4 1.379(10) 1_555 ?
N3 C2 2.058(9) 1_555 ?
N3 C3 1.350(10) 1_555 ?
N3 N5 2.165(5) 4_564 ?
N4 Zn1 2.049(8) 1_555 ?
N4 N3 1.379(10) 1_555 ?
N4 C2 1.351(5) 1_555 ?
N4 C3 2.291(12) 1_555 ?
C2 N3 2.058(9) 1_555 ?
C2 N4 1.351(5) 1_555 ?
C2 C3 2.123(14) 1_555 ?
C2 N5 1.349(12) 4_564 ?
C3 N3 1.350(10) 1_555 ?
C3 N4 2.291(12) 1_555 ?
C3 C2 2.123(14) 1_555 ?
C3 N5 1.349(9) 4_564 ?
N5 Zn2 1.943(5) 1_555 ?
N5 N3 2.165(5) 4_565 ?
N5 C2 1.349(12) 4_565 ?
N5 C3 1.349(9) 4_565 ?


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
F1 Zn1 Ow1 88.4(6) 1_555 1_555 ?
F1 Zn1 Ow1 88.4(6) 1_555 7_555 ?
F1 Zn1 N2 176.0(8) 1_555 1_555 ?
F1 Zn1 N4 86.2(6) 1_555 1_555 ?
F1 Zn1 N4 86.2(6) 1_555 7_555 ?
Ow1 Zn1 Ow1 91.7(6) 1_555 7_555 ?
Ow1 Zn1 N2 94.4(8) 1_555 1_555 ?
Ow1 Zn1 N4 87.8(5) 1_555 1_555 ?
Ow1 Zn1 N4 174.6(7) 1_555 7_555 ?
Ow1 Zn1 N2 94.4(8) 7_555 1_555 ?
Ow1 Zn1 N4 174.6(7) 7_555 1_555 ?
Ow1 Zn1 N4 87.8(5) 7_555 7_555 ?
N2 Zn1 N4 91.0(5) 1_555 1_555 ?
N2 Zn1 N4 91.0(5) 1_555 7_555 ?
N4 Zn1 N4 92.3(6) 1_555 7_555 ?
F1 Zn2 F2 167.9(6) 1_555 1_555 ?
F1 Zn2 N1 85.9(4) 1_555 8_555 ?
F1 Zn2 N3 89.4(5) 1_555 1_555 ?
F1 Zn2 N5 101.1(6) 1_555 1_555 ?
F2 Zn2 N1 84.4(3) 1_555 8_555 ?
F2 Zn2 N3 88.5(5) 1_555 1_555 ?
F2 Zn2 N5 88.9(4) 1_555 1_555 ?
N1 Zn2 N3 117.5(5) 8_555 1_555 ?
N1 Zn2 N5 107.9(5) 8_555 1_555 ?
N3 Zn2 N5 134.0(3) 1_555 1_555 ?
F2 Ti1 F2 95.5(6) 1_555 7_565 ?
F2 Ti1 F3 88.4(7) 1_555 1_555 ?
F2 Ti1 F4 171.6(7) 1_555 1_555 ?
F2 Ti1 F4 90.6(6) 1_555 7_565 ?
F2 Ti1 F5 93.4(7) 1_555 1_555 ?
F2 Ti1 F3 88.4(7) 7_565 1_555 ?
F2 Ti1 F4 90.6(6) 7_565 1_555 ?
F2 Ti1 F4 171.6(7) 7_565 7_565 ?
F2 Ti1 F5 93.4(7) 7_565 1_555 ?
F3 Ti1 F4 85.9(7) 1_555 1_555 ?
F3 Ti1 F4 85.9(7) 1_555 7_565 ?
F3 Ti1 F5 177.3(11) 1_555 1_555 ?
F4 Ti1 F4 82.8(5) 1_555 7_565 ?
F4 Ti1 F5 92.0(7) 1_555 1_555 ?
F4 Ti1 F5 92.0(7) 7_565 1_555 ?
Zn1 F1 Zn2 113.0(4) 1_555 1_555 ?
Zn1 F1 Zn2 113.0(4) 1_555 7_555 ?
Zn2 F1 Zn2 123.2(3) 1_555 7_555 ?
Zn2 F2 Ti1 176.6(4) 1_555 1_555 ?
Zn2 N1 N1 122.33(18) 8_455 7_555 ?
Zn2 N1 C1 132.7(3) 8_455 1_555 ?
Zn2 N1 C1 159.3(3) 8_455 7_555 ?
Zn2 N1 N2 165.2(2) 8_455 1_555 ?
N1 N1 C1 104.8(3) 7_555 1_555 ?
N1 N1 N2 72.18(17) 7_555 1_555 ?
C1 N1 C1 67.7(3) 1_555 7_555 ?
C1 N1 H1 91.2(2) 7_555 1_555 ?
N1 C1 C1 75.2(3) 1_555 7_555 ?
N1 C1 N2 113.2(4) 1_555 1_555 ?
N1 C1 N2 76.0(3) 7_555 1_555 ?
Zn1 N2 N1 150.4(4) 1_555 1_555 ?
Zn1 N2 N1 150.4(4) 1_555 7_555 ?
Zn1 N2 C1 121.7(5) 1_555 1_555 ?
Zn1 N2 C1 121.7(5) 1_555 7_555 ?
N1 N2 C1 68.5(3) 1_555 7_555 ?
N1 N2 C1 68.5(3) 7_555 1_555 ?
C1 N2 C1 100.0(5) 1_555 7_555 ?
Zn2 N3 N4 118.8(5) 1_555 1_555 ?
Zn2 N3 C2 156.5(4) 1_555 1_555 ?
Zn2 N3 C3 126.2(6) 1_555 1_555 ?
Zn2 N3 N5 159.1(3) 1_555 4_564 ?
N4 N3 C3 114.2(10) 1_555 1_555 ?
N4 N3 N5 77.7(6) 1_555 4_564 ?
C2 N3 C3 73.8(8) 1_555 1_555 ?
Zn1 N4 N3 123.6(7) 1_555 1_555 ?
Zn1 N4 C2 134.1(6) 1_555 1_555 ?
Zn1 N4 C3 153.7(6) 1_555 1_555 ?
N3 N4 C2 97.9(7) 1_555 1_555 ?
C2 N4 C3 65.5(7) 1_555 1_555 ?
N3 C2 N5 75.7(6) 1_555 4_564 ?
N4 C2 C3 79.1(7) 1_555 1_555 ?
N4 C2 N5 117.3(8) 1_555 4_564 ?
N3 C3 C2 68.6(7) 1_555 1_555 ?
N3 C3 N5 106.6(6) 1_555 4_564 ?
N4 C3 N5 73.5(6) 1_555 4_564 ?
Zn2 N5 N3 166.7(3) 1_555 4_565 ?
Zn2 N5 C2 125.3(7) 1_555 4_565 ?
Zn2 N5 C3 130.3(5) 1_555 4_565 ?
N3 N5 C2 67.1(6) 4_565 4_565 ?
C2 N5 C3 103.7(11) 4_565 4_565 ?
####################################################################### 
# 
# 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_cis_Zn3TiF7(H2O)2(taz)3_EtOH
_database_code_depnum_ccdc_archive 'CCDC 2031086'
loop_
_audit_author_name
_audit_author_address
'Jerome Lhoste'
;IMMM
France
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H16 F7 N9 O3 Ti Zn3'
_chemical_formula_weight         663.31

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'
Ti Ti 0.2776 0.4457 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   17.020(11)
_cell_length_b                   10.292(7)
_cell_length_c                   11.213(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1964(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    298
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      23.2

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.046
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    4.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 2008)'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            25740
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         28.23
_reflns_number_total             2560
_reflns_number_gt                1886
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0543P)²+0.7785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2560
_refine_ls_number_parameters     167
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1131
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.113
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.12200(4) 0.2500 0.30748(6) 0.01532(18) Uani 1 2 d S . .
Zn2 Zn 0.29956(3) 0.42079(5) 0.37716(4) 0.01670(15) Uani 1 1 d . . .
Ti1 Ti 0.44253(6) 0.7500 0.29718(10) 0.0182(3) Uani 1 2 d S . .
F1 F 0.23546(19) 0.2500 0.3991(3) 0.0190(8) Uani 1 2 d S . .
F2 F 0.37119(14) 0.6145(3) 0.3351(2) 0.0290(6) Uani 1 1 d . . .
F3 F 0.3966(3) 0.7500 0.1443(3) 0.0388(11) Uani 1 2 d S . .
F4 F 0.51452(18) 0.8719(3) 0.2470(3) 0.0472(9) Uani 1 1 d . . .
F5 F 0.4775(3) 0.7500 0.4486(4) 0.0547(14) Uani 1 2 d S . .
OW1 O 0.0856(3) 0.3923(7) 0.4327(5) 0.0794(19) Uani 1 1 d D . .
H1WA H 0.061(6) 0.470(5) 0.430(9) 0.17(4) Uiso 1 1 d D . .
H1WB H 0.065(6) 0.357(9) 0.499(6) 0.17(4) Uiso 1 1 d D . .
N1 N -0.10436(19) 0.3177(3) 0.1635(3) 0.0182(8) Uani 1 1 d . . .
C1 C -0.0341(2) 0.3515(4) 0.1987(4) 0.0205(10) Uani 1 1 d . . .
H1 H -0.0181 0.4375 0.2064 0.025 Uiso 1 1 calc R . .
N2 N 0.0126(3) 0.2500 0.2227(5) 0.0182(11) Uani 1 2 d S . .
N3 N 0.23854(19) 0.4676(3) 0.2303(3) 0.0166(7) Uani 1 1 d . . .
N4 N 0.1710(2) 0.3990(4) 0.2020(3) 0.0183(8) Uani 1 1 d . . .
C2 C 0.1533(3) 0.4305(5) 0.0923(4) 0.0208(10) Uani 1 1 d . . .
H2 H 0.1100 0.3977 0.0516 0.025 Uiso 1 1 calc R . .
C3 C 0.2561(3) 0.5356(4) 0.1340(4) 0.0198(9) Uani 1 1 d . . .
H3 H 0.2991 0.5910 0.1286 0.024 Uiso 1 1 calc R . .
N5 N 0.29531(19) 0.4844(4) 0.5444(3) 0.0181(8) Uani 1 1 d . . .
C1E C 0.6755(6) 0.7500 0.0852(11) 0.068(3) Uani 1 2 d S . .
C2E C 0.6144(7) 0.7692(14) -0.0098(12) 0.081(6) Uani 0.50 1 d PD . .
O1E O 0.5623(4) 0.8764(8) 0.0343(7) 0.044(2) Uani 0.50 1 d PD . .


_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 N2 2.090(5) . ?
Zn1 N4 2.109(4) . ?
Zn1 N4 2.109(4) 7_565 ?
Zn1 OW1 2.121(5) 7_565 ?
Zn1 OW1 2.121(5) . ?
Zn1 F1 2.187(4) . ?
Zn2 N5 1.988(4) . ?
Zn2 N1 2.002(3) 8_656 ?
Zn2 N3 2.006(4) . ?
Zn2 F1 2.083(2) . ?
Zn2 F2 2.384(3) . ?
Ti1 F5 1.799(4) . ?
Ti1 F4 1.841(3) 7_575 ?
Ti1 F4 1.842(3) . ?
Ti1 F3 1.884(4) . ?
Ti1 F2 1.897(3) 7_575 ?
Ti1 F2 1.897(3) . ?
F1 Zn2 2.083(2) 7_565 ?
OW1 H1WA 0.9000(12) . ?
OW1 H1WB 0.9000(11) . ?
N1 C1 1.307(5) . ?
N1 N1 1.393(7) 7_565 ?
N1 Zn2 2.002(3) 8_556 ?
C1 N2 1.340(5) . ?
C1 H1 0.9300 . ?
N2 C1 1.340(5) 7_565 ?
N3 C3 1.321(5) . ?
N3 N4 1.385(5) . ?
N4 C2 1.307(5) . ?
C2 N5 1.349(5) 4_564 ?
C2 H2 0.9300 . ?
C3 N5 1.348(5) 4_564 ?
C3 H3 0.9300 . ?
N5 C3 1.348(5) 4_565 ?
N5 C2 1.349(5) 4_565 ?
C1E C2E 1.501(16) 7_575 ?
C1E C2E 1.501(16) . ?
C2E C2E 0.40(3) 7_575 ?
C2E O1E 1.5000(12) . ?
C2E O1E 1.81(2) 7_575 ?
O1E C2E 1.81(2) 7_575 ?

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
N2 Zn1 N4 95.59(14) . . ?
N2 Zn1 N4 95.59(14) . 7_565 ?
N4 Zn1 N4 93.3(2) . 7_565 ?
N2 Zn1 OW1 92.34(17) . 7_565 ?
N4 Zn1 OW1 171.44(18) . 7_565 ?
N4 Zn1 OW1 89.1(2) 7_565 7_565 ?
N2 Zn1 OW1 92.34(17) . . ?
N4 Zn1 OW1 89.1(2) . . ?
N4 Zn1 OW1 171.45(18) 7_565 . ?
OW1 Zn1 OW1 87.3(4) 7_565 . ?
N2 Zn1 F1 179.05(17) . . ?
N4 Zn1 F1 85.06(12) . . ?
N4 Zn1 F1 85.06(12) 7_565 . ?
OW1 Zn1 F1 86.98(15) 7_565 . ?
OW1 Zn1 F1 86.98(15) . . ?
N5 Zn2 N1 114.77(15) . 8_656 ?
N5 Zn2 N3 132.60(15) . . ?
N1 Zn2 N3 111.31(15) 8_656 . ?
N5 Zn2 F1 98.47(14) . . ?
N1 Zn2 F1 90.43(13) 8_656 . ?
N3 Zn2 F1 91.61(14) . . ?
N5 Zn2 F2 85.98(13) . . ?
N1 Zn2 F2 88.89(12) 8_656 . ?
N3 Zn2 F2 84.36(12) . . ?
F1 Zn2 F2 175.36(12) . . ?
F5 Ti1 F4 93.90(16) . 7_575 ?
F5 Ti1 F4 93.90(16) . . ?
F4 Ti1 F4 85.89(19) 7_575 . ?
F5 Ti1 F3 174.8(2) . . ?
F4 Ti1 F3 89.89(17) 7_575 . ?
F4 Ti1 F3 89.89(17) . . ?
F5 Ti1 F2 90.00(14) . 7_575 ?
F4 Ti1 F2 174.25(14) 7_575 7_575 ?
F4 Ti1 F2 89.64(13) . 7_575 ?
F3 Ti1 F2 86.50(13) . 7_575 ?
F5 Ti1 F2 90.00(14) . . ?
F4 Ti1 F2 89.64(13) 7_575 . ?
F4 Ti1 F2 174.25(14) . . ?
F3 Ti1 F2 86.50(13) . . ?
F2 Ti1 F2 94.59(18) 7_575 . ?
Zn2 F1 Zn2 115.06(16) 7_565 . ?
Zn2 F1 Zn1 114.02(10) 7_565 . ?
Zn2 F1 Zn1 114.02(10) . . ?
Ti1 F2 Zn2 170.48(15) . . ?
Zn1 OW1 H1WA 136(7) . . ?
Zn1 OW1 H1WB 112(7) . . ?
H1WA OW1 H1WB 102.2(10) . . ?
C1 N1 N1 105.5(2) . 7_565 ?
C1 N1 Zn2 132.5(3) . 8_556 ?
N1 N1 Zn2 122.01(10) 7_565 8_556 ?
N1 C1 N2 113.3(4) . . ?
N1 C1 H1 123.3 . . ?
N2 C1 H1 123.3 . . ?
C1 N2 C1 102.5(5) 7_565 . ?
C1 N2 Zn1 128.3(2) 7_565 . ?
C1 N2 Zn1 128.3(2) . . ?
C3 N3 N4 105.7(3) . . ?
C3 N3 Zn2 132.9(3) . . ?
N4 N3 Zn2 119.7(3) . . ?
C2 N4 N3 106.3(3) . . ?
C2 N4 Zn1 128.1(3) . . ?
N3 N4 Zn1 124.8(3) . . ?
N4 C2 N5 112.7(4) . 4_564 ?
N4 C2 H2 123.7 . . ?
N5 C2 H2 123.7 4_564 . ?
N3 C3 N5 112.4(4) . 4_564 ?
N3 C3 H3 123.8 . . ?
N5 C3 H3 123.8 4_564 . ?
C3 N5 C2 102.9(3) 4_565 4_565 ?
C3 N5 Zn2 132.6(3) 4_565 . ?
C2 N5 Zn2 124.4(3) 4_565 . ?
C2E C1E C2E 15.1(11) 7_575 . ?
C2E C2E O1E 137.4(7) 7_575 . ?
C2E C2E C1E 82.4(5) 7_575 . ?
O1E C2E C1E 105.8(8) . . ?
C2E C2E O1E 34.1(3) 7_575 7_575 ?
O1E C2E O1E 103.2(9) . 7_575 ?
C1E C2E O1E 92.1(9) . 7_575 ?
C2E O1E C2E 8.5(6) . 7_575 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_Zn3TiF7(taz)3_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2033143'
loop_
_audit_author_name
_audit_author_address
'Jerome Lhoste'
;IMMM
France
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2020-11-20 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C6 H6 F7 N9 Ti Zn3'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C6 H6 F7 N9 Ti Zn3'
_chemical_formula_weight         581.24
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410
-1.61200 0.67800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
ti 9.75950 7.85080 7.35580 0.50000 1.69910 35.63380 1.90210 116.10500 1.28070
0.18900 1.80700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
f 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760
0.06900 0.05300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900
0.02900 0.01800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.01700 0.00900
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x,-y+1/2,z
x+1/2,y,-z+1/2

_cell_length_a                   17.5556(14)
_cell_length_b                   10.0910(7)
_cell_length_c                   9.9786(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1767.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    405
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions
_exptl_crystal_description       microcristalline
_exptl_crystal_colour            white

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      405
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_source_target            Cu

_diffrn_radiation_wavelength     1.54175
_diffrn_measurement_device_type  'Panalytical XPERT-PRO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        1828
_pd_meas_2theta_range_min        5.19000
_pd_meas_2theta_range_max        60.00000
_pd_meas_2theta_range_inc        0.030015

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     ?
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        8.2825
_pd_proc_ls_prof_wR_factor       10.4593
_pd_proc_ls_prof_wR_expected     6.6018

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       13.0185
_pd_proc_ls_prof_cwR_factor      15.0193
_pd_proc_ls_prof_cwR_expected    9.4801

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            2.5100
_pd_proc_ls_prof_echi2           2.5464
_refine_ls_goodness_of_fit_all   1.5958

#  Items related to LS refinement

_refine_ls_R_I_factor            7.9544
_refine_ls_number_reflns         661
_refine_ls_number_parameters     55
_refine_ls_number_restraints     16

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.1756
_pd_proc_2theta_range_max        59.9856
_pd_proc_2theta_range_inc        0.030015
_pd_proc_wavelength              1.540560

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Zn1 0.1414(4) 0.25000 0.3198(10) 0.0139(12) 1.00000 Uiso Zn
Zn2 0.3244(3) 0.4233(6) 0.3260(7) 0.0139(12) 1.00000 Uiso Zn
Ti1 0.4244(4) 0.75000 0.2005(7) 0.0139(12) 1.00000 Uiso Ti
F1 0.2618(20) 0.25000 0.357(3) 0.061(4) 1.00000 Uiso F
F2 0.3679(11) 0.5939(16) 0.252(2) 0.061(4) 1.00000 Uiso F
F3 0.3753(17) 0.75000 0.0274(17) 0.061(4) 1.00000 Uiso F
F4 0.4970(10) 0.8557(15) 0.1097(19) 0.061(4) 1.00000 Uiso F
F5 0.4812(16) 0.75000 0.3598(19) 0.061(4) 1.00000 Uiso F
N1 -0.0833(6) 0.1833(7) 0.246(3) 0.061(4) 1.00000 Uiso N
N2 0.0307(11) 0.25000 0.290(5) 0.061(4) 1.00000 Uiso N
N3 0.2411(8) 0.471(3) 0.2164(11) 0.061(4) 1.00000 Uiso N
N4 0.1711(9) 0.417(3) 0.2201(13) 0.061(4) 1.00000 Uiso N
N5 0.3110(8) 0.497(4) 0.525(2) 0.061(4) 1.00000 Uiso N
C1 -0.0156(7) 0.3502(6) 0.269(5) 0.061(4) 1.00000 Uiso C
H1 -0.0011 0.43008 0.31045 0.061(4) 1.00000 Uiso H
C2 0.1427(10) 0.437(4) 0.1059(17) 0.061(4) 1.00000 Uiso C
H2 0.09313 0.44116 0.09155 0.061(4) 1.00000 Uiso H
C3 0.2524(7) 0.500(4) 0.0951(14) 0.061(4) 1.00000 Uiso C
H3 0.28067 0.59649 0.08600 0.061(4) 1.00000 Uiso H

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

#=============================================================================

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

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 F1 2.15(4) 1_555 ?
Zn1 F3 2.092(20) 4_565 ?
Zn1 N2 1.97(2) 1_555 ?
Zn1 N4 2.03(3) 1_555 ?
Zn1 N4 2.03(3) 7_555 ?
Zn2 F1 2.088(20) 1_555 ?
Zn2 F2 2.023(18) 1_555 ?
Zn2 N1 2.073(15) 2_555 ?
Zn2 N3 1.888(16) 1_555 ?
Zn2 N5 2.13(2) 1_555 ?
Ti1 F2 1.931(18) 1_555 ?
Ti1 F2 1.931(18) 7_565 ?
Ti1 F3 1.93(2) 1_555 ?
Ti1 F4 1.893(18) 1_555 ?
Ti1 F4 1.893(18) 7_565 ?
Ti1 F5 1.88(2) 1_555 ?
F1 Zn1 2.15(4) 1_555 ?
F1 Zn2 2.088(20) 1_555 ?
F1 Zn2 2.088(20) 7_555 ?
F2 Zn2 2.023(18) 1_555 ?
F2 Ti1 1.931(18) 1_555 ?
F3 Zn1 2.092(20) 4_564 ?
F3 Ti1 1.93(2) 1_555 ?
F4 Ti1 1.893(18) 1_555 ?
F4 F4 2.13(2) 7_565 ?
F5 Ti1 1.88(2) 1_555 ?
N1 Zn2 2.073(15) 2_455 ?
N1 N1 1.346(10) 7_555 ?
N1 N2 2.16(2) 1_555 ?
N1 C1 2.074(14) 1_555 ?
N1 C1 1.257(19) 7_555 ?
N2 Zn1 1.97(2) 1_555 ?
N2 N1 2.16(2) 1_555 ?
N2 N1 2.16(2) 7_555 ?
N2 C1 1.314(19) 1_555 ?
N2 C1 1.314(19) 7_555 ?
N3 Zn2 1.888(16) 1_555 ?
N3 N4 1.34(3) 1_555 ?
N3 N5 2.14(2) 4_564 ?
N3 C2 2.08(2) 1_555 ?
N3 C3 1.26(2) 1_555 ?
N4 Zn1 2.03(3) 1_555 ?
N4 N3 1.34(3) 1_555 ?
N4 N5 2.15(3) 4_564 ?
N4 C2 1.26(2) 1_555 ?
N4 C3 2.07(3) 1_555 ?
N5 Zn2 2.13(2) 1_555 ?
N5 N3 2.14(2) 4_565 ?
N5 N4 2.15(3) 4_565 ?
N5 C2 1.33(4) 4_565 ?
N5 C3 1.31(2) 4_565 ?
C1 N1 2.074(14) 1_555 ?
C1 N1 1.257(19) 7_555 ?
C1 N2 1.314(19) 1_555 ?
C1 C1 2.022(9) 7_555 ?
C2 N3 2.08(2) 1_555 ?
C2 N4 1.26(2) 1_555 ?
C2 N5 1.33(4) 4_564 ?
C2 C3 2.03(3) 1_555 ?
C3 N3 1.26(2) 1_555 ?
C3 N4 2.07(3) 1_555 ?
C3 N5 1.31(2) 4_564 ?
C3 C2 2.03(3) 1_555 ?

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
F1 Zn1 F3 88.1(19) 1_555 4_565 ?
F1 Zn1 N2 179(3) 1_555 1_555 ?
F1 Zn1 N4 80.3(7) 1_555 1_555 ?
F1 Zn1 N4 80.3(7) 1_555 7_555 ?
F3 Zn1 N2 91(2) 4_565 1_555 ?
F3 Zn1 N4 121.5(15) 4_565 1_555 ?
F3 Zn1 N4 121.5(15) 4_565 7_555 ?
N2 Zn1 N4 100.4(16) 1_555 1_555 ?
N2 Zn1 N4 100.4(16) 1_555 7_555 ?
N4 Zn1 N4 113(2) 1_555 7_555 ?
F1 Zn2 F2 164.9(16) 1_555 1_555 ?
F1 Zn2 N1 91.6(16) 1_555 2_555 ?
F1 Zn2 N3 83.8(14) 1_555 1_555 ?
F1 Zn2 N5 95.5(18) 1_555 1_555 ?
F2 Zn2 N1 91.1(10) 1_555 2_555 ?
F2 Zn2 N3 82.2(12) 1_555 1_555 ?
F2 Zn2 N5 94.9(15) 1_555 1_555 ?
N1 Zn2 N3 122.5(12) 2_555 1_555 ?
N1 Zn2 N5 126.1(18) 2_555 1_555 ?
N3 Zn2 N5 111.4(13) 1_555 1_555 ?
F2 Ti1 F2 109.3(13) 1_555 7_565 ?
F2 Ti1 F3 90.5(13) 1_555 1_555 ?
F2 Ti1 F4 158.9(16) 1_555 1_555 ?
F2 Ti1 F4 90.8(14) 1_555 7_565 ?
F2 Ti1 F5 92.7(15) 1_555 1_555 ?
F2 Ti1 F3 90.5(13) 7_565 1_555 ?
F2 Ti1 F4 90.8(14) 7_565 1_555 ?
F2 Ti1 F4 158.9(16) 7_565 7_565 ?
F2 Ti1 F5 92.7(15) 7_565 1_555 ?
F3 Ti1 F4 82.7(15) 1_555 1_555 ?
F3 Ti1 F4 82.7(15) 1_555 7_565 ?
F3 Ti1 F5 174(2) 1_555 1_555 ?
F4 Ti1 F4 68.6(11) 1_555 7_565 ?
F4 Ti1 F5 92.7(14) 1_555 1_555 ?
F4 Ti1 F5 92.7(14) 7_565 1_555 ?
Zn1 F1 Zn2 119.5(12) 1_555 1_555 ?
Zn1 F1 Zn2 119.5(12) 1_555 7_555 ?
Zn2 F1 Zn2 113.7(9) 1_555 7_555 ?
Zn2 F2 Ti1 170.1(8) 1_555 1_555 ?
Zn1 F3 Ti1 161.5(11) 4_564 1_555 ?
Ti1 F4 F4 55.7(9) 1_555 7_565 ?
Zn2 N1 N1 121.3(10) 2_455 7_555 ?
Zn2 N1 N2 163.3(14) 2_455 1_555 ?
Zn2 N1 C1 155.2(10) 2_455 1_555 ?
Zn2 N1 C1 131.5(16) 2_455 7_555 ?
N1 N1 N2 71.8(13) 7_555 1_555 ?
N1 N1 C1 105.6(14) 7_555 7_555 ?
C1 N1 C1 69.9(10) 1_555 7_555 ?
Zn1 N2 N1 161.5(12) 1_555 1_555 ?
Zn1 N2 N1 161.5(12) 1_555 7_555 ?
Zn1 N2 C1 129.5(15) 1_555 1_555 ?
Zn1 N2 C1 129.5(15) 1_555 7_555 ?
N1 N2 C1 68.5(12) 1_555 1_555 ?
N1 N2 C1 68.5(12) 7_555 7_555 ?
C1 N2 C1 100.6(13) 1_555 7_555 ?
Zn2 N3 N4 126.0(16) 1_555 1_555 ?
Zn2 N3 N5 152.3(14) 1_555 4_564 ?
Zn2 N3 C2 155.4(13) 1_555 1_555 ?
Zn2 N3 C3 119.6(16) 1_555 1_555 ?
N4 N3 N5 72.3(18) 1_555 4_564 ?
N4 N3 C3 105(2) 1_555 1_555 ?
C2 N3 C3 70.1(17) 1_555 1_555 ?
Zn1 N4 N3 126(2) 1_555 1_555 ?
Zn1 N4 N5 144.7(20) 1_555 4_564 ?
Zn1 N4 C2 118(2) 1_555 1_555 ?
Zn1 N4 C3 144.0(19) 1_555 1_555 ?
N3 N4 N5 71.3(17) 1_555 4_564 ?
N3 N4 C2 106(2) 1_555 1_555 ?
C2 N4 C3 70.3(18) 1_555 1_555 ?
Zn2 N5 N3 158.4(12) 1_555 4_565 ?
Zn2 N5 N4 164.9(14) 1_555 4_565 ?
Zn2 N5 C2 132(2) 1_555 4_565 ?
Zn2 N5 C3 126.6(16) 1_555 4_565 ?
N3 N5 C2 69.1(19) 4_565 4_565 ?
N4 N5 C3 68.5(16) 4_565 4_565 ?
C2 N5 C3 101(3) 4_565 4_565 ?
N1 C1 N2 75.4(14) 1_555 1_555 ?
N1 C1 N2 114(2) 7_555 1_555 ?
N1 C1 C1 74.4(11) 7_555 7_555 ?
N3 C2 N5 74.4(20) 1_555 4_564 ?
N4 C2 N5 113(3) 1_555 4_564 ?
N4 C2 C3 73.9(18) 1_555 1_555 ?
N3 C3 N5 113(2) 1_555 4_564 ?
N3 C3 C2 74.2(16) 1_555 1_555 ?
N4 C3 N5 75.3(18) 1_555 4_564 ?
