# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1936598'
loop_
_audit_author_name
_audit_author_address
'xuxuebin Zn-MOF-a'
; Inner Mongolia University
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 N4 O4 Zn'
_chemical_formula_weight         547.90

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   13.8396(14)
_cell_length_b                   15.5527(16)
_cell_length_c                   5.7751(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1243.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9583
_cell_measurement_theta_min      2.619
_cell_measurement_theta_max      28.1905

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.031
_shelx_estimated_absorpt_T_min   0.747
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13193
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.970
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2186
_reflns_number_gt                2135
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0317P)²+0.8324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2186
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.500000 1.05283(10) 0.02789(19) Uani 1 2 d S T P . .
N1 N 0.4428(2) 0.3977(2) 1.2216(6) 0.0299(8) Uani 1 1 d . . . . .
N2 N 0.2479(3) 0.6247(2) 0.6173(6) 0.0345(8) Uani 1 1 d . . . . .
H2A H 0.278461 0.589213 0.518304 0.041 Uiso 1 1 d R U . . .
O1 O 0.3960(2) 0.53418(18) 0.8336(5) 0.0326(6) Uani 1 1 d . . . . .
O2 O 0.3315(2) 0.5743(3) 1.1666(6) 0.0487(9) Uani 1 1 d . . . . .
C1 C 0.4774(3) 0.3654(3) 1.4207(7) 0.0324(9) Uani 1 1 d . . . . .
H1 H 0.525392 0.395600 1.498820 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4447(3) 0.2895(3) 1.5131(7) 0.0326(9) Uani 1 1 d . . . . .
H2 H 0.472031 0.268358 1.648777 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3705(3) 0.2438(3) 1.4046(7) 0.0299(9) Uani 1 1 d . . . . .
C4 C 0.3318(3) 0.2802(3) 1.2056(8) 0.0340(10) Uani 1 1 d . . . . .
H4 H 0.280636 0.253620 1.129754 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3696(3) 0.3560(3) 1.1207(8) 0.0338(9) Uani 1 1 d . . . . .
H5 H 0.342770 0.379227 0.986913 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1963(4) 0.4318(3) 0.6390(10) 0.0488(12) Uani 1 1 d . . . . .
H6 H 0.232361 0.448384 0.510669 0.059 Uiso 1 1 calc R U . . .
C7 C 0.1585(4) 0.3494(4) 0.6524(12) 0.0619(16) Uani 1 1 d . . . . .
H7 H 0.169653 0.310923 0.532037 0.074 Uiso 1 1 calc R U . . .
C8 C 0.1048(4) 0.3233(4) 0.8409(12) 0.0632(16) Uani 1 1 d . . . . .
H8 H 0.080860 0.267536 0.849341 0.076 Uiso 1 1 calc R U . . .
C9 C 0.0871(4) 0.3810(4) 1.0161(12) 0.0675(17) Uani 1 1 d . . . . .
H9 H 0.050014 0.364681 1.142935 0.081 Uiso 1 1 calc R U . . .
C10 C 0.1245(4) 0.4635(3) 1.0038(10) 0.0533(14) Uani 1 1 d . . . . .
H10 H 0.111960 0.502085 1.123088 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1799(3) 0.4896(3) 0.8181(7) 0.0336(9) Uani 1 1 d . . . . .
C12 C 0.2297(3) 0.5775(3) 0.8313(8) 0.0325(9) Uani 1 1 d . . . . .
H12 H 0.189878 0.614404 0.930349 0.039 Uiso 1 1 calc R U . . .
C13 C 0.3253(3) 0.5632(3) 0.9562(8) 0.0304(8) Uani 1 1 d . . . . .
C14 C 0.1622(3) 0.6583(3) 0.5024(8) 0.0386(11) Uani 1 1 d . . . . .
H14A H 0.110019 0.617178 0.519569 0.046 Uiso 1 1 calc R U . . .
H14B H 0.175580 0.664204 0.338299 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.989(3) . ?
Zn1 O1 1.989(3) 2_665 ?
Zn1 N1 2.027(3) 2_665 ?
Zn1 N1 2.027(3) . ?
N1 C5 1.337(5) . ?
N1 C1 1.343(6) . ?
N2 C14 1.457(5) . ?
N2 C12 1.459(6) . ?
O1 C13 1.290(5) . ?
O2 C13 1.230(6) . ?
C1 C2 1.373(6) . ?
C2 C3 1.397(6) . ?
C3 C4 1.389(6) . ?
C3 C14 1.504(6) 3_547 ?
C4 C5 1.379(6) . ?
C6 C7 1.387(8) . ?
C6 C11 1.388(7) . ?
C7 C8 1.379(9) . ?
C8 C9 1.374(9) . ?
C9 C10 1.385(7) . ?
C10 C11 1.379(7) . ?
C11 C12 1.534(6) . ?
C12 C13 1.523(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 100.92(17) . 2_665 ?
O1 Zn1 N1 112.25(13) . 2_665 ?
O1 Zn1 N1 103.50(13) 2_665 2_665 ?
O1 Zn1 N1 103.50(13) . . ?
O1 Zn1 N1 112.25(13) 2_665 . ?
N1 Zn1 N1 122.5(2) 2_665 . ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Zn1 117.9(3) . . ?
C1 N1 Zn1 124.5(3) . . ?
C14 N2 C12 115.2(3) . . ?
C13 O1 Zn1 107.0(3) . . ?
N1 C1 C2 122.5(4) . . ?
C1 C2 C3 120.4(4) . . ?
C4 C3 C2 116.6(4) . . ?
C4 C3 C14 122.7(4) . 3_547 ?
C2 C3 C14 120.7(4) . 3_547 ?
C5 C4 C3 119.8(4) . . ?
N1 C5 C4 123.1(4) . . ?
C7 C6 C11 119.7(5) . . ?
C8 C7 C6 121.3(6) . . ?
C9 C8 C7 119.0(5) . . ?
C8 C9 C10 120.0(6) . . ?
C11 C10 C9 121.3(5) . . ?
C10 C11 C6 118.7(5) . . ?
C10 C11 C12 118.3(4) . . ?
C6 C11 C12 122.7(4) . . ?
N2 C12 C13 108.9(3) . . ?
N2 C12 C11 119.0(4) . . ?
C13 C12 C11 106.5(3) . . ?
O2 C13 O1 122.5(4) . . ?
O2 C13 C12 120.6(4) . . ?
O1 C13 C12 116.7(4) . . ?
N2 C14 C3 113.6(4) . 3_557 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 4.3(6) . . . . ?
Zn1 N1 C1 C2 -171.2(3) . . . . ?
N1 C1 C2 C3 -2.1(6) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C1 C2 C3 C14 176.7(4) . . . 3_547 ?
C2 C3 C4 C5 2.4(6) . . . . ?
C14 C3 C4 C5 -175.6(4) 3_547 . . . ?
C1 N1 C5 C4 -3.2(6) . . . . ?
Zn1 N1 C5 C4 172.6(4) . . . . ?
C3 C4 C5 N1 -0.2(7) . . . . ?
C11 C6 C7 C8 0.0(9) . . . . ?
C6 C7 C8 C9 1.2(10) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C9 C10 C11 C6 1.3(8) . . . . ?
C9 C10 C11 C12 -172.1(5) . . . . ?
C7 C6 C11 C10 -1.2(7) . . . . ?
C7 C6 C11 C12 171.9(5) . . . . ?
C14 N2 C12 C13 -168.1(3) . . . . ?
C14 N2 C12 C11 69.7(5) . . . . ?
C10 C11 C12 N2 -150.8(4) . . . . ?
C6 C11 C12 N2 36.0(6) . . . . ?
C10 C11 C12 C13 85.7(5) . . . . ?
C6 C11 C12 C13 -87.4(5) . . . . ?
Zn1 O1 C13 O2 7.0(5) . . . . ?
Zn1 O1 C13 C12 -168.6(3) . . . . ?
N2 C12 C13 O2 136.4(4) . . . . ?
C11 C12 C13 O2 -94.2(5) . . . . ?
N2 C12 C13 O1 -47.9(5) . . . . ?
C11 C12 C13 O1 81.5(4) . . . . ?
C12 N2 C14 C3 84.5(5) . . . 3_557 ?

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1936605'
loop_
_audit_author_name
_audit_author_address
'xuxuebin Zn-MOF-f'
;Inner Mongolia University
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 N6 O12 Zn'
_chemical_formula_weight         709.96

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   12.246(3)
_cell_length_b                   14.757(3)
_cell_length_c                   17.563(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3174.0(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2080
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.25

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17932
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.018
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5593
_reflns_number_gt                3933
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.780
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0719P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5593
_refine_ls_number_parameters     435
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54420(8) 0.25570(6) -0.00473(4) 0.0352(3) Uani 1 1 d . . . . .
N1 N 0.4703(6) 0.1753(5) -0.0813(3) 0.0391(16) Uani 1 1 d . . . . .
N2 N 0.4557(6) 0.3242(4) 0.0726(3) 0.0350(15) Uani 1 1 d . . . . .
N4 N 0.6484(5) 0.5404(4) -0.1723(3) 0.0370(16) Uani 1 1 d . . . . .
H4A H 0.577968 0.553057 -0.165818 0.044 Uiso 1 1 d R U . . .
N5 N 0.6230(5) 0.0032(4) 0.1849(3) 0.0363(16) Uani 1 1 d . . . . .
H5B H 0.560245 -0.022830 0.171775 0.044 Uiso 1 1 d R U . . .
N6 N 0.4569(7) 0.6958(5) 0.8072(4) 0.0496(18) Uani 1 1 d . . . . .
N7 N 0.3999(6) 0.8565(5) 0.1783(4) 0.0488(19) Uani 1 1 d . . . . .
O1 O 0.6525(5) 0.1744(4) 0.0426(3) 0.0423(14) Uani 1 1 d . . . . .
O2 O 0.5056(5) 0.1142(5) 0.0962(4) 0.0489(17) Uani 1 1 d . . . . .
O4 O 0.5109(5) 0.4116(4) -0.1115(4) 0.0487(17) Uani 1 1 d . . . . .
O3 O 0.6462(5) 0.3440(4) -0.0480(3) 0.0442(15) Uani 1 1 d . . . . .
O5 O 0.4342(5) 0.6175(5) 0.8240(4) 0.0642(19) Uani 1 1 d . . . . .
O6 O 0.5521(6) 0.7243(5) 0.8199(4) 0.073(2) Uani 1 1 d . . . . .
O7 O 0.3909(6) 0.7476(6) 0.7768(4) 0.090(2) Uani 1 1 d . . . . .
O8 O 0.4069(5) 0.9386(4) 0.1734(4) 0.0557(17) Uani 1 1 d . . . . .
O9 O 0.3067(5) 0.8202(4) 0.1822(4) 0.0646(19) Uani 1 1 d . . . . .
O10 O 0.4817(6) 0.8072(5) 0.1771(4) 0.071(2) Uani 1 1 d . . . . .
O11 O 0.6170(7) 0.8768(5) 0.7422(4) 0.081(2) Uani 1 1 d . . . . .
H11C H 0.576688 0.885721 0.703533 0.097 Uiso 1 1 d R U . . .
H11D H 0.594522 0.829641 0.765123 0.097 Uiso 1 1 d R U . . .
H11B H 0.683061 0.869911 0.728473 0.097 Uiso 1 1 d R U . . .
C1 C 0.5276(8) 0.1050(6) -0.1081(5) 0.043(2) Uani 1 1 d . . . . .
H1 H 0.597260 0.095019 -0.088745 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4886(7) 0.0466(6) -0.1631(4) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.532328 -0.000165 -0.181165 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3830(7) 0.0583(6) -0.1913(4) 0.0379(19) Uani 1 1 d . . . . .
C4 C 0.3227(8) 0.1302(6) -0.1628(5) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.252388 0.140643 -0.180888 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3662(7) 0.1864(6) -0.1078(5) 0.045(2) Uani 1 1 d . . . . .
H5C H 0.323566 0.233081 -0.088274 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6913(7) -0.0300(5) 0.0530(4) 0.0356(19) Uani 1 1 d . . . . .
C7 C 0.6059(8) -0.0818(6) 0.0267(5) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.537108 -0.074400 0.048194 0.065 Uiso 1 1 calc R U . . .
C8 C 0.6195(9) -0.1440(7) -0.0304(6) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.559999 -0.178323 -0.046315 0.076 Uiso 1 1 calc R U . . .
C9 C 0.7181(10) -0.1567(8) -0.0644(6) 0.072(3) Uani 1 1 d . . . . .
H9A H 0.726986 -0.198603 -0.103497 0.087 Uiso 1 1 calc R U . . .
C10 C 0.8029(10) -0.1058(10) -0.0391(7) 0.100(5) Uani 1 1 d . . . . .
H10A H 0.871347 -0.114705 -0.060813 0.120 Uiso 1 1 calc R U . . .
C11 C 0.7922(8) -0.0402(8) 0.0185(5) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.851364 -0.004679 0.033109 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6767(6) 0.0404(5) 0.1135(4) 0.0342(18) Uani 1 1 d . . . . .
H12 H 0.748141 0.065814 0.126767 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6035(7) 0.1158(5) 0.0840(4) 0.0356(19) Uani 1 1 d . . . . .
C14 C 0.3634(7) 0.2902(6) 0.1032(4) 0.043(2) Uani 1 1 d . . . . .
H14 H 0.330221 0.240850 0.079772 0.052 Uiso 1 1 calc R U . . .
C15 C 0.3164(7) 0.3260(6) 0.1677(5) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.253582 0.299696 0.187580 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3618(7) 0.4008(5) 0.2033(4) 0.0370(19) Uani 1 1 d . . . . .
C17 C 0.4531(8) 0.4384(6) 0.1678(5) 0.048(2) Uani 1 1 d . . . . .
H17 H 0.484847 0.490851 0.187144 0.057 Uiso 1 1 calc R U . . .
C18 C 0.4956(7) 0.3979(5) 0.1047(5) 0.039(2) Uani 1 1 d . . . . .
H18 H 0.557109 0.424006 0.082747 0.047 Uiso 1 1 calc R U . . .
C19 C 0.6081(8) 0.5911(6) -0.0087(6) 0.056(2) Uani 1 1 d . . . . .
H19 H 0.540522 0.586323 -0.032622 0.067 Uiso 1 1 calc R U . . .
C20 C 0.6960(7) 0.5432(6) -0.0361(4) 0.040(2) Uani 1 1 d . . . . .
C21 C 0.7970(8) 0.5479(6) 0.0008(5) 0.056(2) Uani 1 1 d . . . . .
H21 H 0.855879 0.513626 -0.016279 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8080(10) 0.6051(8) 0.0642(6) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.875270 0.610111 0.088483 0.084 Uiso 1 1 calc R U . . .
C23 C 0.7207(11) 0.6535(7) 0.0905(6) 0.071(3) Uani 1 1 d . . . . .
H23 H 0.728441 0.691240 0.132615 0.085 Uiso 1 1 calc R U . . .
C24 C 0.6200(10) 0.6461(7) 0.0540(5) 0.062(3) Uani 1 1 d . . . . .
H24 H 0.560446 0.678606 0.072225 0.074 Uiso 1 1 calc R U . . .
C25 C 0.6856(6) 0.4830(5) -0.1059(4) 0.0347(19) Uani 1 1 d . . . . .
H25 H 0.757260 0.457088 -0.117712 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6056(7) 0.4063(5) -0.0897(4) 0.0337(18) Uani 1 1 d . . . . .
C29 C 0.6615(8) 0.4972(6) -0.2479(4) 0.044(2) Uani 1 1 d . . . . .
H29A H 0.622877 0.439846 -0.248720 0.053 Uiso 1 1 calc R U . . .
H29B H 0.738164 0.485419 -0.257423 0.053 Uiso 1 1 calc R U . . .
C30 C 0.3085(7) 0.4356(6) 0.2735(5) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.292853 0.385121 0.307069 0.060 Uiso 1 1 calc R U . . .
H30B H 0.239492 0.463604 0.259836 0.060 Uiso 1 1 calc R U . . .
O12 O 0.6616(10) 0.1498(8) 0.2617(7) 0.080(4) Uani 0.629(11) 1 d . U P A 1
H12C H 0.661638 0.206873 0.255122 0.096 Uiso 0.629(11) 1 d R U P A 1
H12D H 0.643528 0.124063 0.220232 0.096 Uiso 0.629(11) 1 d R U P A 1
O12' O 0.4155(14) 0.1278(9) 0.2491(8) 0.055(6) Uani 0.371(11) 1 d . . P A 2
H12F H 0.402267 0.071469 0.244685 0.066 Uiso 0.371(11) 1 d R U P A 2
H12G H 0.446157 0.145169 0.208235 0.066 Uiso 0.371(11) 1 d R U P A 2
H12E H 0.355298 0.155829 0.253935 0.066 Uiso 0.371(11) 1 d R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.958(5) . ?
Zn1 O1 1.972(6) . ?
Zn1 N1 2.008(6) . ?
Zn1 N2 2.011(6) . ?
N1 C1 1.339(10) . ?
N1 C5 1.367(11) . ?
N2 C18 1.318(10) . ?
N2 C14 1.348(10) . ?
N4 C29 1.481(10) . ?
N4 C25 1.512(9) . ?
N5 C30 1.494(10) 3_645 ?
N5 C12 1.519(9) . ?
N6 O5 1.225(9) . ?
N6 O7 1.234(10) . ?
N6 O6 1.260(10) . ?
N7 O8 1.217(9) . ?
N7 O10 1.238(9) . ?
N7 O9 1.264(9) . ?
O1 C13 1.281(9) . ?
O2 C13 1.218(10) . ?
O4 C26 1.225(9) . ?
O3 C26 1.275(9) . ?
C1 C2 1.379(11) . ?
C2 C3 1.395(11) . ?
C3 C4 1.387(11) . ?
C3 C29 1.500(10) 3_644 ?
C4 C5 1.380(12) . ?
C6 C7 1.376(12) . ?
C6 C11 1.384(12) . ?
C6 C12 1.497(11) . ?
C7 C8 1.370(12) . ?
C8 C9 1.359(15) . ?
C9 C10 1.358(16) . ?
C10 C11 1.406(15) . ?
C12 C13 1.520(11) . ?
C14 C15 1.376(11) . ?
C15 C16 1.386(11) . ?
C16 C17 1.395(12) . ?
C16 C30 1.486(10) . ?
C17 C18 1.363(11) . ?
C19 C20 1.375(12) . ?
C19 C24 1.377(13) . ?
C20 C21 1.398(12) . ?
C20 C25 1.519(11) . ?
C21 C22 1.404(14) . ?
C22 C23 1.366(16) . ?
C23 C24 1.394(15) . ?
C25 C26 1.524(11) . ?

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
O3 Zn1 O1 98.0(3) . . ?
O3 Zn1 N1 114.9(2) . . ?
O1 Zn1 N1 103.1(3) . . ?
O3 Zn1 N2 105.8(2) . . ?
O1 Zn1 N2 112.6(2) . . ?
N1 Zn1 N2 120.4(3) . . ?
C1 N1 C5 117.5(7) . . ?
C1 N1 Zn1 117.2(6) . . ?
C5 N1 Zn1 125.3(5) . . ?
C18 N2 C14 116.6(7) . . ?
C18 N2 Zn1 120.2(6) . . ?
C14 N2 Zn1 122.2(5) . . ?
C29 N4 C25 114.7(6) . . ?
C30 N5 C12 113.7(6) 3_645 . ?
O5 N6 O7 122.7(9) . . ?
O5 N6 O6 118.8(8) . . ?
O7 N6 O6 118.4(8) . . ?
O8 N7 O10 121.8(8) . . ?
O8 N7 O9 119.3(8) . . ?
O10 N7 O9 118.9(7) . . ?
C13 O1 Zn1 109.6(5) . . ?
C26 O3 Zn1 117.0(5) . . ?
N1 C1 C2 123.3(8) . . ?
C1 C2 C3 119.5(8) . . ?
C4 C3 C2 117.4(7) . . ?
C4 C3 C29 121.5(8) . 3_644 ?
C2 C3 C29 121.0(8) . 3_644 ?
C5 C4 C3 120.4(8) . . ?
N1 C5 C4 121.8(8) . . ?
C7 C6 C11 118.1(8) . . ?
C7 C6 C12 122.2(7) . . ?
C11 C6 C12 119.5(8) . . ?
C8 C7 C6 121.8(9) . . ?
C9 C8 C7 121.4(10) . . ?
C10 C9 C8 117.3(10) . . ?
C9 C10 C11 123.1(11) . . ?
C6 C11 C10 118.2(10) . . ?
C6 C12 N5 112.8(6) . . ?
C6 C12 C13 109.7(6) . . ?
N5 C12 C13 106.9(6) . . ?
O2 C13 O1 125.0(8) . . ?
O2 C13 C12 120.5(8) . . ?
O1 C13 C12 114.3(7) . . ?
N2 C14 C15 122.4(7) . . ?
C14 C15 C16 120.7(8) . . ?
C15 C16 C17 115.9(7) . . ?
C15 C16 C30 118.3(7) . . ?
C17 C16 C30 125.8(7) . . ?
C18 C17 C16 119.7(8) . . ?
N2 C18 C17 124.6(8) . . ?
C20 C19 C24 119.9(10) . . ?
C19 C20 C21 120.4(9) . . ?
C19 C20 C25 121.1(8) . . ?
C21 C20 C25 118.5(8) . . ?
C20 C21 C22 118.8(10) . . ?
C23 C22 C21 120.5(10) . . ?
C22 C23 C24 119.7(10) . . ?
C19 C24 C23 120.6(11) . . ?
N4 C25 C20 108.7(6) . . ?
N4 C25 C26 111.5(6) . . ?
C20 C25 C26 109.8(6) . . ?
O4 C26 O3 126.5(8) . . ?
O4 C26 C25 120.1(7) . . ?
O3 C26 C25 113.1(7) . . ?
N4 C29 C3 109.9(7) . 3_654 ?
C16 C30 N5 112.9(7) . 3_655 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 3.0(13) . . . . ?
Zn1 N1 C1 C2 -177.3(7) . . . . ?
N1 C1 C2 C3 -2.1(13) . . . . ?
C1 C2 C3 C4 1.0(12) . . . . ?
C1 C2 C3 C29 178.9(8) . . . 3_644 ?
C2 C3 C4 C5 -1.0(13) . . . . ?
C29 C3 C4 C5 -178.9(8) 3_644 . . . ?
C1 N1 C5 C4 -2.9(13) . . . . ?
Zn1 N1 C5 C4 177.4(7) . . . . ?
C3 C4 C5 N1 2.0(14) . . . . ?
C11 C6 C7 C8 1.9(14) . . . . ?
C12 C6 C7 C8 177.9(8) . . . . ?
C6 C7 C8 C9 -0.8(16) . . . . ?
C7 C8 C9 C10 0.6(18) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C7 C6 C11 C10 -2.8(15) . . . . ?
C12 C6 C11 C10 -178.9(10) . . . . ?
C9 C10 C11 C6 3(2) . . . . ?
C7 C6 C12 N5 54.0(10) . . . . ?
C11 C6 C12 N5 -130.1(8) . . . . ?
C7 C6 C12 C13 -65.0(10) . . . . ?
C11 C6 C12 C13 110.9(9) . . . . ?
C30 N5 C12 C6 66.3(9) 3_645 . . . ?
C30 N5 C12 C13 -173.0(7) 3_645 . . . ?
Zn1 O1 C13 O2 -4.4(10) . . . . ?
Zn1 O1 C13 C12 170.8(5) . . . . ?
C6 C12 C13 O2 94.1(9) . . . . ?
N5 C12 C13 O2 -28.4(10) . . . . ?
C6 C12 C13 O1 -81.4(8) . . . . ?
N5 C12 C13 O1 156.1(6) . . . . ?
C18 N2 C14 C15 -4.4(12) . . . . ?
Zn1 N2 C14 C15 164.7(7) . . . . ?
N2 C14 C15 C16 1.4(14) . . . . ?
C14 C15 C16 C17 2.7(13) . . . . ?
C14 C15 C16 C30 -179.1(8) . . . . ?
C15 C16 C17 C18 -3.8(13) . . . . ?
C30 C16 C17 C18 178.2(9) . . . . ?
C14 N2 C18 C17 3.3(13) . . . . ?
Zn1 N2 C18 C17 -166.1(7) . . . . ?
C16 C17 C18 N2 0.9(14) . . . . ?
C24 C19 C20 C21 2.0(13) . . . . ?
C24 C19 C20 C25 -179.2(8) . . . . ?
C19 C20 C21 C22 -2.7(13) . . . . ?
C25 C20 C21 C22 178.4(8) . . . . ?
C20 C21 C22 C23 1.8(15) . . . . ?
C21 C22 C23 C24 -0.1(16) . . . . ?
C20 C19 C24 C23 -0.3(15) . . . . ?
C22 C23 C24 C19 -0.6(16) . . . . ?
C29 N4 C25 C20 165.1(7) . . . . ?
C29 N4 C25 C26 -73.7(8) . . . . ?
C19 C20 C25 N4 58.9(9) . . . . ?
C21 C20 C25 N4 -122.2(8) . . . . ?
C19 C20 C25 C26 -63.4(9) . . . . ?
C21 C20 C25 C26 115.5(8) . . . . ?
Zn1 O3 C26 O4 -7.7(11) . . . . ?
Zn1 O3 C26 C25 166.9(5) . . . . ?
N4 C25 C26 O4 -21.7(11) . . . . ?
C20 C25 C26 O4 98.8(8) . . . . ?
N4 C25 C26 O3 163.3(6) . . . . ?
C20 C25 C26 O3 -76.2(8) . . . . ?
C25 N4 C29 C3 177.2(7) . . . 3_654 ?
C15 C16 C30 N5 168.0(8) . . . 3_655 ?
C17 C16 C30 N5 -14.0(13) . . . 3_655 ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.075

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1936604'
loop_
_audit_author_name
_audit_author_address
'xuxuebin Zn-MOF-e'
;Inner Mongolia University
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H13 Cl N2 O2 Zn'
_chemical_formula_weight         342.08

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.5321(12)
_cell_length_b                   12.861(2)
_cell_length_c                   14.071(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1363.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    6626
_cell_measurement_theta_min      2.8955
_cell_measurement_theta_max      27.039

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.999
_shelx_estimated_absorpt_T_min   0.585
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18599
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3422
_reflns_number_gt                2983
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+0.5136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.031(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3422
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_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 0.25693(5) 0.61450(2) 1.05010(2) 0.02719(9) Uani 1 1 d . . . . .
Cl1 Cl 0.48986(13) 0.51519(8) 1.00237(7) 0.0484(2) Uani 1 1 d . . . . .
N1 N 0.1218(4) 0.4993(2) 1.13228(19) 0.0323(6) Uani 1 1 d . . . . .
N2 N -0.2909(3) 0.75829(19) 0.85552(19) 0.0266(6) Uani 1 1 d . . . . .
H2A H -0.357931 0.727344 0.899240 0.032 Uiso 1 1 d R U . . .
O1 O 0.0902(3) 0.62019(17) 0.94114(16) 0.0318(5) Uani 1 1 d . . . . .
O2 O -0.0819(3) 0.74470(19) 1.00284(18) 0.0372(6) Uani 1 1 d . . . . .
C1 C 0.1688(5) 0.4703(3) 1.2213(3) 0.0356(8) Uani 1 1 d . . . . .
H1 H 0.255639 0.508902 1.252353 0.043 Uiso 1 1 calc R U . . .
C2 C 0.0948(4) 0.3865(3) 1.2688(2) 0.0347(7) Uani 1 1 d . . . . .
H2 H 0.128388 0.371379 1.330846 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0301(5) 0.3254(3) 1.2225(3) 0.0335(8) Uani 1 1 d . . . . .
C4 C -0.0785(5) 0.3546(3) 1.1317(3) 0.0426(9) Uani 1 1 d . . . . .
H4 H -0.162506 0.316040 1.098482 0.051 Uiso 1 1 calc R U . . .
C5 C -0.0019(6) 0.4412(3) 1.0902(3) 0.0435(9) Uani 1 1 d . . . . .
H5 H -0.038778 0.459939 1.029457 0.052 Uiso 1 1 calc R U . . .
C6 C -0.0341(4) 0.6864(2) 0.9374(2) 0.0262(6) Uani 1 1 d . . . . .
C7 C -0.1282(4) 0.6946(2) 0.8408(2) 0.0251(6) Uani 1 1 d . . . . .
H7 H -0.163011 0.624755 0.820020 0.030 Uiso 1 1 calc R U . . .
C8 C -0.0085(5) 0.7424(2) 0.7665(2) 0.0282(7) Uani 1 1 d . . . . .
C9 C 0.0130(5) 0.6944(3) 0.6785(3) 0.0387(8) Uani 1 1 d . . . . .
H9 H -0.043646 0.631449 0.666688 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1166(6) 0.7386(4) 0.6086(3) 0.0533(11) Uani 1 1 d . . . . .
H10 H 0.128571 0.706056 0.549868 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2030(5) 0.8317(4) 0.6263(3) 0.0529(11) Uani 1 1 d . . . . .
H11 H 0.273830 0.861524 0.579516 0.063 Uiso 1 1 calc R U . . .
C12 C 0.1842(5) 0.8802(3) 0.7128(3) 0.0465(9) Uani 1 1 d . . . . .
H12 H 0.241376 0.943090 0.724058 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0805(5) 0.8358(3) 0.7835(3) 0.0367(8) Uani 1 1 d . . . . .
H13 H 0.070170 0.868327 0.842269 0.044 Uiso 1 1 calc R U . . .
C14 C -0.3982(5) 0.7724(3) 0.7681(3) 0.0346(8) Uani 1 1 d . . . . .
H14A H -0.325827 0.808433 0.721514 0.042 Uiso 1 1 calc R U . . .
H14B H -0.497762 0.817280 0.783173 0.042 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.983(2) . ?
Zn1 N1 2.137(3) . ?
Zn1 N2 2.138(3) 4_567 ?
Zn1 Cl1 2.2717(9) . ?
Zn1 O2 2.304(2) 4_567 ?
N1 C5 1.333(5) . ?
N1 C1 1.354(4) . ?
N2 C14 1.484(4) . ?
N2 C7 1.489(4) . ?
O1 C6 1.267(4) . ?
O2 C6 1.240(4) . ?
C1 C2 1.385(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.380(5) . ?
C3 C14 1.512(5) 2_465 ?
C4 C5 1.384(5) . ?
C6 C7 1.537(4) . ?
C7 C8 1.512(4) . ?
C8 C9 1.392(5) . ?
C8 C13 1.397(5) . ?
C9 C10 1.379(6) . ?
C10 C11 1.386(6) . ?
C11 C12 1.376(6) . ?
C12 C13 1.387(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 N1 98.19(10) . . ?
O1 Zn1 N2 110.21(10) . 4_567 ?
N1 Zn1 N2 96.57(10) . 4_567 ?
O1 Zn1 Cl1 106.33(7) . . ?
N1 Zn1 Cl1 97.93(8) . . ?
N2 Zn1 Cl1 138.07(7) 4_567 . ?
O1 Zn1 O2 93.14(9) . 4_567 ?
N1 Zn1 O2 166.10(10) . 4_567 ?
N2 Zn1 O2 71.82(9) 4_567 4_567 ?
Cl1 Zn1 O2 86.52(7) . 4_567 ?
C5 N1 C1 116.1(3) . . ?
C5 N1 Zn1 118.7(2) . . ?
C1 N1 Zn1 124.5(2) . . ?
C14 N2 C7 113.6(3) . . ?
C14 N2 Zn1 120.9(2) . 4_467 ?
C7 N2 Zn1 111.66(18) . 4_467 ?
C6 O1 Zn1 121.6(2) . . ?
C6 O2 Zn1 112.8(2) . 4_467 ?
N1 C1 C2 123.7(3) . . ?
C1 C2 C3 119.2(3) . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 C14 121.6(3) . 2_465 ?
C2 C3 C14 121.0(3) . 2_465 ?
C3 C4 C5 120.0(3) . . ?
N1 C5 C4 123.7(3) . . ?
O2 C6 O1 126.2(3) . . ?
O2 C6 C7 118.8(3) . . ?
O1 C6 C7 115.0(3) . . ?
N2 C7 C8 111.3(2) . . ?
N2 C7 C6 107.1(2) . . ?
C8 C7 C6 111.4(3) . . ?
C9 C8 C13 118.5(3) . . ?
C9 C8 C7 120.3(3) . . ?
C13 C8 C7 121.2(3) . . ?
C10 C9 C8 121.2(4) . . ?
C9 C10 C11 119.6(4) . . ?
C12 C11 C10 120.2(4) . . ?
C11 C12 C13 120.4(4) . . ?
C12 C13 C8 120.1(4) . . ?
N2 C14 C3 116.4(3) . 2_464 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.6(5) . . . . ?
Zn1 N1 C1 C2 -171.3(3) . . . . ?
N1 C1 C2 C3 2.5(5) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C1 C2 C3 C14 174.3(3) . . . 2_465 ?
C2 C3 C4 C5 0.5(6) . . . . ?
C14 C3 C4 C5 -176.1(3) 2_465 . . . ?
C1 N1 C5 C4 -1.3(6) . . . . ?
Zn1 N1 C5 C4 169.9(3) . . . . ?
C3 C4 C5 N1 1.3(6) . . . . ?
Zn1 O2 C6 O1 160.7(2) 4_467 . . . ?
Zn1 O2 C6 C7 -17.7(3) 4_467 . . . ?
Zn1 O1 C6 O2 -9.8(4) . . . . ?
Zn1 O1 C6 C7 168.74(19) . . . . ?
C14 N2 C7 C8 58.6(3) . . . . ?
Zn1 N2 C7 C8 -82.3(3) 4_467 . . . ?
C14 N2 C7 C6 -179.4(2) . . . . ?
Zn1 N2 C7 C6 39.7(3) 4_467 . . . ?
O2 C6 C7 N2 -13.0(4) . . . . ?
O1 C6 C7 N2 168.4(2) . . . . ?
O2 C6 C7 C8 108.9(3) . . . . ?
O1 C6 C7 C8 -69.7(3) . . . . ?
N2 C7 C8 C9 -110.4(3) . . . . ?
C6 C7 C8 C9 130.2(3) . . . . ?
N2 C7 C8 C13 68.6(4) . . . . ?
C6 C7 C8 C13 -50.8(4) . . . . ?
C13 C8 C9 C10 -1.3(6) . . . . ?
C7 C8 C9 C10 177.8(4) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C10 C11 C12 -0.5(6) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C8 -1.2(6) . . . . ?
C9 C8 C13 C12 1.5(5) . . . . ?
C7 C8 C13 C12 -177.5(3) . . . . ?
C7 N2 C14 C3 60.7(4) . . . 2_464 ?
Zn1 N2 C14 C3 -162.3(2) 4_467 . . 2_464 ?

_refine_diff_density_max         0.272
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1936603'
loop_
_audit_author_name
_audit_author_address
'xuxuebin Zn-MOF-d'
;Inner Mongolia University
China
;
_audit_update_record             
;
2019-06-26 deposited with the CCDC.	2019-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H13 N5 O2 Zn'
_chemical_formula_weight         348.66

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   7.860(3)
_cell_length_b                   13.271(5)
_cell_length_c                   13.788(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1438.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2546
_cell_measurement_theta_min      2.9485
_cell_measurement_theta_max      22.5

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.722
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14824
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.130
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2545
_reflns_number_gt                2161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.3075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2545
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0761
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.73057(8) 0.62098(5) 1.05656(5) 0.0316(2) Uani 1 1 d . . . . .
N1 N 0.5946(7) 0.5130(4) 1.1409(4) 0.0417(14) Uani 1 1 d . . . . .
N2 N 0.2082(6) 0.7548(3) 0.8523(3) 0.0299(11) Uani 1 1 d . . . . .
H2A H 0.147174 0.722678 0.897026 0.036 Uiso 1 1 d R U . . .
N3 N 0.9017(7) 0.5162(4) 1.0274(5) 0.0517(17) Uani 1 1 d . . . . .
N4 N 1.0360(8) 0.5325(4) 0.9942(4) 0.0437(14) Uani 1 1 d . . . . .
N5 N 1.1703(8) 0.5461(5) 0.9617(5) 0.074(2) Uani 1 1 d . . . . .
O1 O 0.5795(4) 0.6326(3) 0.9427(3) 0.0358(9) Uani 1 1 d . . . . .
O2 O 0.4211(5) 0.7600(3) 0.9988(3) 0.0364(11) Uani 1 1 d . . . . .
C1 C 0.5558(9) 0.8373(5) 0.7726(5) 0.0507(19) Uani 1 1 d . . . . .
H1 H 0.533175 0.874727 0.828190 0.061 Uiso 1 1 calc R U . . .
C2 C 0.6631(9) 0.8762(6) 0.7018(5) 0.0584(19) Uani 1 1 d . . . . .
H2 H 0.710048 0.940074 0.709622 0.070 Uiso 1 1 calc R U . . .
C3 C 0.6998(10) 0.8213(6) 0.6212(5) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.771918 0.847657 0.574121 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6295(10) 0.7253(6) 0.6087(5) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.654033 0.687412 0.553700 0.070 Uiso 1 1 calc R U . . .
C5 C 0.5243(9) 0.6883(5) 0.6789(5) 0.0451(17) Uani 1 1 d . . . . .
H5 H 0.478884 0.624005 0.671457 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4827(8) 0.7437(4) 0.7611(4) 0.0321(15) Uani 1 1 d . . . . .
C7 C 0.3714(7) 0.6986(4) 0.8386(4) 0.0292(14) Uani 1 1 d . . . . .
H7 H 0.344697 0.628950 0.820517 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4621(7) 0.6977(4) 0.9366(4) 0.0293(13) Uani 1 1 d . . . . .
C9 C 0.3962(9) 0.2357(5) 1.2633(5) 0.0449(19) Uani 1 1 d . . . . .
H9A H 0.328815 0.202315 1.213913 0.054 Uiso 1 1 calc R U . . .
H9B H 0.492949 0.192733 1.277490 0.054 Uiso 1 1 calc R U . . .
C10 C 0.4618(8) 0.3354(5) 1.2222(5) 0.0410(17) Uani 1 1 d . . . . .
C11 C 0.5862(8) 0.3909(5) 1.2701(5) 0.0435(17) Uani 1 1 d . . . . .
H11 H 0.625947 0.370223 1.330438 0.052 Uiso 1 1 calc R U . . .
C12 C 0.6503(9) 0.4772(5) 1.2272(5) 0.0475(18) Uani 1 1 d . . . . .
H12 H 0.735853 0.512404 1.259181 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4763(9) 0.4596(6) 1.0962(5) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.437156 0.482067 1.036380 0.068 Uiso 1 1 calc R U . . .
C14 C 0.4067(8) 0.3705(6) 1.1345(5) 0.0545(19) Uani 1 1 d . . . . .
H14 H 0.323404 0.335606 1.100349 0.065 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.975(4) . ?
Zn1 N3 1.976(6) . ?
Zn1 N2 2.081(4) 4_567 ?
Zn1 N1 2.133(5) . ?
Zn1 O2 2.307(4) 4_567 ?
N1 C13 1.321(8) . ?
N1 C12 1.354(8) . ?
N2 C9 1.481(8) 2_564 ?
N2 C7 1.496(7) . ?
N3 N4 1.171(8) . ?
N4 N5 1.161(8) . ?
O1 C8 1.267(6) . ?
O2 C8 1.234(7) . ?
C1 C6 1.379(9) . ?
C1 C2 1.390(9) . ?
C2 C3 1.361(10) . ?
C3 C4 1.400(10) . ?
C4 C5 1.364(10) . ?
C5 C6 1.390(9) . ?
C6 C7 1.505(8) . ?
C7 C8 1.528(8) . ?
C9 C10 1.529(9) . ?
C10 C14 1.366(9) . ?
C10 C11 1.391(9) . ?
C11 C12 1.385(9) . ?
C13 C14 1.406(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
O1 Zn1 N3 107.6(2) . . ?
O1 Zn1 N2 111.57(17) . 4_567 ?
N3 Zn1 N2 137.6(2) . 4_567 ?
O1 Zn1 N1 100.62(19) . . ?
N3 Zn1 N1 88.8(2) . . ?
N2 Zn1 N1 99.27(19) 4_567 . ?
O1 Zn1 O2 94.22(16) . 4_567 ?
N3 Zn1 O2 88.44(19) . 4_567 ?
N2 Zn1 O2 73.26(16) 4_567 4_567 ?
N1 Zn1 O2 165.04(18) . 4_567 ?
C13 N1 C12 116.7(6) . . ?
C13 N1 Zn1 117.3(4) . . ?
C12 N1 Zn1 123.5(5) . . ?
C9 N2 C7 114.4(4) 2_564 . ?
C9 N2 Zn1 118.6(4) 2_564 4_467 ?
C7 N2 Zn1 113.5(3) . 4_467 ?
N4 N3 Zn1 124.3(5) . . ?
N5 N4 N3 178.2(7) . . ?
C8 O1 Zn1 122.9(4) . . ?
C8 O2 Zn1 113.5(4) . 4_467 ?
C6 C1 C2 120.5(7) . . ?
C3 C2 C1 120.2(7) . . ?
C2 C3 C4 120.3(7) . . ?
C5 C4 C3 118.7(7) . . ?
C4 C5 C6 122.0(6) . . ?
C1 C6 C5 118.2(6) . . ?
C1 C6 C7 121.3(6) . . ?
C5 C6 C7 120.4(6) . . ?
N2 C7 C6 112.9(5) . . ?
N2 C7 C8 107.0(4) . . ?
C6 C7 C8 111.1(5) . . ?
O2 C8 O1 127.0(6) . . ?
O2 C8 C7 119.2(5) . . ?
O1 C8 C7 113.8(5) . . ?
N2 C9 C10 114.8(5) 2_565 . ?
C14 C10 C11 117.5(6) . . ?
C14 C10 C9 121.1(7) . . ?
C11 C10 C9 121.3(6) . . ?
C12 C11 C10 119.4(6) . . ?
N1 C12 C11 123.2(6) . . ?
N1 C13 C14 123.4(6) . . ?
C10 C14 C13 119.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(12) . . . . ?
C1 C2 C3 C4 0.2(12) . . . . ?
C2 C3 C4 C5 -0.1(12) . . . . ?
C3 C4 C5 C6 1.2(12) . . . . ?
C2 C1 C6 C5 2.3(10) . . . . ?
C2 C1 C6 C7 177.7(6) . . . . ?
C4 C5 C6 C1 -2.3(11) . . . . ?
C4 C5 C6 C7 -177.7(6) . . . . ?
C9 N2 C7 C6 56.6(6) 2_564 . . . ?
Zn1 N2 C7 C6 -83.8(5) 4_467 . . . ?
C9 N2 C7 C8 179.2(5) 2_564 . . . ?
Zn1 N2 C7 C8 38.7(5) 4_467 . . . ?
C1 C6 C7 N2 66.9(7) . . . . ?
C5 C6 C7 N2 -117.8(6) . . . . ?
C1 C6 C7 C8 -53.3(8) . . . . ?
C5 C6 C7 C8 122.0(6) . . . . ?
Zn1 O2 C8 O1 170.3(4) 4_467 . . . ?
Zn1 O2 C8 C7 -6.9(6) 4_467 . . . ?
Zn1 O1 C8 O2 -2.2(8) . . . . ?
Zn1 O1 C8 C7 175.1(3) . . . . ?
N2 C7 C8 O2 -19.2(7) . . . . ?
C6 C7 C8 O2 104.5(6) . . . . ?
N2 C7 C8 O1 163.3(4) . . . . ?
C6 C7 C8 O1 -73.0(6) . . . . ?
N2 C9 C10 C14 -113.6(7) 2_565 . . . ?
N2 C9 C10 C11 69.9(8) 2_565 . . . ?
C14 C10 C11 C12 -1.0(10) . . . . ?
C9 C10 C11 C12 175.7(6) . . . . ?
C13 N1 C12 C11 -1.8(10) . . . . ?
Zn1 N1 C12 C11 -163.6(5) . . . . ?
C10 C11 C12 N1 1.9(10) . . . . ?
C12 N1 C13 C14 0.9(11) . . . . ?
Zn1 N1 C13 C14 163.8(6) . . . . ?
C11 C10 C14 C13 0.2(11) . . . . ?
C9 C10 C14 C13 -176.5(6) . . . . ?
N1 C13 C14 C10 -0.1(12) . . . . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.062

