# 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_MOF-1
_database_code_depnum_ccdc_archive 'CCDC 1971703'
loop_
_audit_author_name
_audit_author_address
'Koh sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2019-12-13 deposited with the CCDC.	2020-06-01 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            'C22 H15 N4 O8 Zn2'
_chemical_formula_weight         594.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1834 1.7017 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0075 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5509(9)
_cell_length_b                   29.906(3)
_cell_length_c                   8.8030(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.190(6)
_cell_angle_gamma                90
_cell_volume                     2249.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    8523
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      56.42

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   0.5305
_exptl_transmission_factor_max   1
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.842
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'ABSCOR (T.Higashi, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.78291
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_detector_area_resol_mean 29
_diffrn_reflns_number            11461
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        27.499
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             3767
_reflns_number_gt                3351
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       Rapid
_computing_data_reduction        Rapid
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+5.3830P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3767
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.25267(5) 0.37156(2) 0.51555(5) 0.01628(17) Uani 1 1 d . . . . .
O2 O 1.2469(3) 0.40166(9) 1.0175(3) 0.0162(6) Uani 1 1 d . . . . .
O8 O 0.5850(4) 0.37918(12) 0.5008(3) 0.0325(8) Uani 1 1 d . . . . .
N1 N 0.3740(4) 0.40600(12) 0.2450(4) 0.0210(8) Uani 1 1 d . . . . .
H1 H 0.448371 0.417912 0.303870 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4317(5) 0.46098(14) 0.0544(4) 0.0195(9) Uani 1 1 d . . . . .
C3 C 0.4727(5) 0.49587(14) 0.1551(4) 0.0198(9) Uani 1 1 d . . . . .
H2 H 0.453238 0.493085 0.260236 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5411(5) 0.53401(14) 0.1015(4) 0.0209(9) Uani 1 1 d . . . . .
H3 H 0.570454 0.557275 0.170311 0.025 Uiso 1 1 calc R U . . .
N4 N 0.9158(4) 0.35675(11) 0.9739(4) 0.0166(7) Uani 1 1 d . . . . .
Zn2 Zn 1.09416(5) 0.36213(2) 1.14261(5) 0.01419(17) Uani 1 1 d . . . . .
O4 O 0.1030(3) 0.32104(10) 0.5276(3) 0.0212(6) Uani 1 1 d . . . . .
O5 O 0.1401(3) 0.42280(9) 0.5943(3) 0.0220(7) Uani 1 1 d . . . . .
O3 O -0.0195(3) 0.32192(9) 0.2964(3) 0.0188(6) Uani 1 1 d . . . . .
O7 O 0.4147(4) 0.35447(10) 0.6652(3) 0.0248(7) Uani 1 1 d . . . . .
O1 O 0.2832(3) 0.37213(9) 0.2970(3) 0.0184(6) Uani 1 1 d . . . . .
O6 O 0.3433(4) 0.46104(10) 0.5105(3) 0.0263(7) Uani 1 1 d . . . . .
C6 C -0.1003(5) 0.26959(14) 0.4768(4) 0.0188(9) Uani 1 1 d . . . . .
C7 C -0.1800(5) 0.24319(14) 0.3707(4) 0.0207(9) Uani 1 1 d . . . . .
H4 H -0.173890 0.249419 0.265242 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2685(5) 0.20769(14) 0.4193(4) 0.0208(9) Uani 1 1 d . . . . .
H5 H -0.319763 0.189252 0.344948 0.025 Uiso 1 1 calc R U . . .
N2 N -0.2855(4) 0.19806(11) 0.5664(4) 0.0177(7) Uani 1 1 d . . . . .
C9 C -0.2096(5) 0.22427(15) 0.6684(5) 0.0260(10) Uani 1 1 d . . . . .
H6 H -0.221108 0.218166 0.773296 0.031 Uiso 1 1 calc R U . . .
C10 C -0.1165(5) 0.25930(14) 0.6296(4) 0.0244(10) Uani 1 1 d . . . . .
H7 H -0.063360 0.276487 0.706253 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2186(5) 0.45849(14) 0.5774(4) 0.0200(9) Uani 1 1 d . . . . .
C12 C 0.1527(5) 0.49991(13) 0.6478(4) 0.0186(9) Uani 1 1 d . . . . .
C13 C 0.0335(5) 0.49701(14) 0.7491(5) 0.0259(10) Uani 1 1 d . . . . .
H8 H -0.007953 0.468688 0.775428 0.031 Uiso 1 1 calc R U . . .
C14 C -0.0251(6) 0.53567(15) 0.8119(5) 0.0267(10) Uani 1 1 d . . . . .
H9 H -0.104885 0.533042 0.883535 0.032 Uiso 1 1 calc R U . . .
N3 N 0.0256(4) 0.57682(11) 0.7764(4) 0.0180(7) Uani 1 1 d . . . . .
C15 C 0.1431(5) 0.57918(14) 0.6792(4) 0.0198(9) Uani 1 1 d . . . . .
H10 H 0.182478 0.607794 0.653458 0.024 Uiso 1 1 calc R U . . .
C1 C 0.3477(5) 0.42053(14) 0.1040(4) 0.0182(9) Uani 1 1 d . . . . .
C5 C 0.0020(5) 0.30749(13) 0.4290(4) 0.0173(8) Uani 1 1 d . . . . .
C16 C 0.2087(5) 0.54188(14) 0.6155(4) 0.0210(9) Uani 1 1 d . . . . .
H11 H 0.292898 0.545126 0.548960 0.025 Uiso 1 1 calc R U . . .
C17 C 0.5511(5) 0.36554(14) 0.6269(5) 0.0209(9) Uani 1 1 d . . . . .
C18 C 0.6788(5) 0.36191(13) 0.7495(5) 0.0201(9) Uani 1 1 d . . . . .
C19 C 0.6491(5) 0.34362(15) 0.8924(5) 0.0251(10) Uani 1 1 d . . . . .
H12 H 0.547983 0.332965 0.915059 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7719(5) 0.34160(15) 0.9990(5) 0.0250(10) Uani 1 1 d . . . . .
H13 H 0.753062 0.328773 1.095354 0.030 Uiso 1 1 calc R U . . .
C21 C 0.9415(5) 0.37521(13) 0.8375(5) 0.0185(9) Uani 1 1 d . . . . .
H14 H 1.042341 0.386854 0.818997 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8257(5) 0.37780(14) 0.7230(5) 0.0202(9) Uani 1 1 d . . . . .
H15 H 0.848039 0.390453 0.627260 0.024 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 O7 1.943(3) . ?
Zn1 O5 1.951(3) . ?
Zn1 O1 1.951(3) . ?
Zn1 O4 1.986(3) . ?
O2 C1 1.262(5) 1_656 ?
O2 Zn2 2.104(3) . ?
O8 C17 1.228(5) . ?
N1 C1 1.326(5) . ?
N1 O1 1.366(4) . ?
N1 H1 0.8800 . ?
C2 C3 1.406(6) . ?
C2 C4 1.408(5) 3_665 ?
C2 C1 1.481(6) . ?
C3 C4 1.374(6) . ?
C3 H2 0.9500 . ?
C4 H3 0.9500 . ?
N4 C20 1.337(6) . ?
N4 C21 1.348(5) . ?
N4 Zn2 2.094(3) . ?
Zn2 O3 2.079(3) 1_656 ?
Zn2 O1 2.093(3) 1_656 ?
Zn2 N2 2.192(3) 4_766 ?
Zn2 N3 2.224(3) 3_667 ?
O4 C5 1.267(5) . ?
O5 C11 1.273(5) . ?
O3 C5 1.251(5) . ?
O7 C17 1.270(5) . ?
O6 C11 1.240(5) . ?
C6 C7 1.383(5) . ?
C6 C10 1.392(6) . ?
C6 C5 1.502(6) . ?
C7 C8 1.381(6) . ?
C7 H4 0.9500 . ?
C8 N2 1.340(5) . ?
C8 H5 0.9500 . ?
N2 C9 1.341(5) . ?
C9 C10 1.367(6) . ?
C9 H6 0.9500 . ?
C10 H7 0.9500 . ?
C11 C12 1.504(6) . ?
C12 C16 1.377(6) . ?
C12 C13 1.383(7) . ?
C13 C14 1.383(6) . ?
C13 H8 0.9500 . ?
C14 N3 1.345(6) . ?
C14 H9 0.9500 . ?
N3 C15 1.346(5) . ?
C15 C16 1.378(6) . ?
C15 H10 0.9500 . ?
C16 H11 0.9500 . ?
C17 C18 1.509(6) . ?
C18 C22 1.371(6) . ?
C18 C19 1.404(6) . ?
C19 C20 1.383(6) . ?
C19 H12 0.9500 . ?
C20 H13 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H14 0.9500 . ?
C22 H15 0.9500 . ?

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
O7 Zn1 O5 108.32(12) . . ?
O7 Zn1 O1 123.49(13) . . ?
O5 Zn1 O1 115.46(12) . . ?
O7 Zn1 O4 102.00(12) . . ?
O5 Zn1 O4 104.53(13) . . ?
O1 Zn1 O4 99.78(11) . . ?
C1 O2 Zn2 111.0(2) 1_656 . ?
C1 N1 O1 118.6(3) . . ?
C1 N1 H1 120.7 . . ?
O1 N1 H1 120.7 . . ?
C3 C2 C4 119.3(4) . 3_665 ?
C3 C2 C1 122.1(3) . . ?
C4 C2 C1 118.3(4) 3_665 . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H2 120.0 . . ?
C2 C3 H2 120.0 . . ?
C3 C4 C2 120.8(4) . 3_665 ?
C3 C4 H3 119.6 . . ?
C2 C4 H3 119.6 3_665 . ?
C20 N4 C21 117.9(3) . . ?
C20 N4 Zn2 124.0(3) . . ?
C21 N4 Zn2 117.5(3) . . ?
O3 Zn2 O1 91.61(10) 1_656 1_656 ?
O3 Zn2 N4 94.11(12) 1_656 . ?
O1 Zn2 N4 174.25(12) 1_656 . ?
O3 Zn2 O2 168.73(10) 1_656 . ?
O1 Zn2 O2 77.32(10) 1_656 . ?
N4 Zn2 O2 96.99(12) . . ?
O3 Zn2 N2 87.76(12) 1_656 4_766 ?
O1 Zn2 N2 87.48(12) 1_656 4_766 ?
N4 Zn2 N2 93.30(12) . 4_766 ?
O2 Zn2 N2 89.60(12) . 4_766 ?
O3 Zn2 N3 91.93(12) 1_656 3_667 ?
O1 Zn2 N3 91.62(11) 1_656 3_667 ?
N4 Zn2 N3 87.63(12) . 3_667 ?
O2 Zn2 N3 90.53(12) . 3_667 ?
N2 Zn2 N3 179.04(11) 4_766 3_667 ?
C5 O4 Zn1 129.1(3) . . ?
C11 O5 Zn1 110.3(3) . . ?
C5 O3 Zn2 138.7(3) . 1_454 ?
C17 O7 Zn1 113.0(3) . . ?
N1 O1 Zn1 115.8(2) . . ?
N1 O1 Zn2 108.9(2) . 1_454 ?
Zn1 O1 Zn2 120.66(14) . 1_454 ?
C7 C6 C10 117.5(4) . . ?
C7 C6 C5 121.3(4) . . ?
C10 C6 C5 121.2(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H4 120.3 . . ?
C6 C7 H4 120.3 . . ?
N2 C8 C7 123.1(4) . . ?
N2 C8 H5 118.5 . . ?
C7 C8 H5 118.5 . . ?
C8 N2 C9 117.0(4) . . ?
C8 N2 Zn2 122.8(3) . 4_465 ?
C9 N2 Zn2 119.7(3) . 4_465 ?
N2 C9 C10 123.5(4) . . ?
N2 C9 H6 118.2 . . ?
C10 C9 H6 118.2 . . ?
C9 C10 C6 119.4(4) . . ?
C9 C10 H7 120.3 . . ?
C6 C10 H7 120.3 . . ?
O6 C11 O5 125.0(4) . . ?
O6 C11 C12 119.2(4) . . ?
O5 C11 C12 115.8(4) . . ?
C16 C12 C13 117.5(4) . . ?
C16 C12 C11 121.8(4) . . ?
C13 C12 C11 120.7(4) . . ?
C12 C13 C14 119.5(4) . . ?
C12 C13 H8 120.3 . . ?
C14 C13 H8 120.3 . . ?
N3 C14 C13 123.2(4) . . ?
N3 C14 H9 118.4 . . ?
C13 C14 H9 118.4 . . ?
C14 N3 C15 116.8(4) . . ?
C14 N3 Zn2 121.3(3) . 3_667 ?
C15 N3 Zn2 121.6(3) . 3_667 ?
N3 C15 C16 122.8(4) . . ?
N3 C15 H10 118.6 . . ?
C16 C15 H10 118.6 . . ?
O2 C1 N1 120.4(4) 1_454 . ?
O2 C1 C2 121.0(3) 1_454 . ?
N1 C1 C2 118.5(3) . . ?
O3 C5 O4 126.9(4) . . ?
O3 C5 C6 117.1(3) . . ?
O4 C5 C6 116.0(3) . . ?
C12 C16 C15 120.2(4) . . ?
C12 C16 H11 119.9 . . ?
C15 C16 H11 119.9 . . ?
O8 C17 O7 125.2(4) . . ?
O8 C17 C18 118.8(4) . . ?
O7 C17 C18 116.0(4) . . ?
C22 C18 C19 119.0(4) . . ?
C22 C18 C17 119.7(4) . . ?
C19 C18 C17 121.2(4) . . ?
C20 C19 C18 117.8(4) . . ?
C20 C19 H12 121.1 . . ?
C18 C19 H12 121.1 . . ?
N4 C20 C19 123.5(4) . . ?
N4 C20 H13 118.2 . . ?
C19 C20 H13 118.2 . . ?
N4 C21 C22 122.3(4) . . ?
N4 C21 H14 118.8 . . ?
C22 C21 H14 118.8 . . ?
C18 C22 C21 119.3(4) . . ?
C18 C22 H15 120.3 . . ?
C21 C22 H15 120.3 . . ?

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
C4 C2 C3 C4 -1.1(7) 3_665 . . . ?
C1 C2 C3 C4 -175.6(4) . . . . ?
C2 C3 C4 C2 1.1(7) . . . 3_665 ?
C1 N1 O1 Zn1 -151.2(3) . . . . ?
C1 N1 O1 Zn2 -11.4(4) . . . 1_454 ?
C10 C6 C7 C8 -1.3(6) . . . . ?
C5 C6 C7 C8 177.8(4) . . . . ?
C6 C7 C8 N2 2.1(7) . . . . ?
C7 C8 N2 C9 -1.1(6) . . . . ?
C7 C8 N2 Zn2 -173.5(3) . . . 4_465 ?
C8 N2 C9 C10 -0.7(7) . . . . ?
Zn2 N2 C9 C10 172.0(4) 4_465 . . . ?
N2 C9 C10 C6 1.4(7) . . . . ?
C7 C6 C10 C9 -0.3(7) . . . . ?
C5 C6 C10 C9 -179.4(4) . . . . ?
Zn1 O5 C11 O6 4.9(5) . . . . ?
Zn1 O5 C11 C12 -174.0(2) . . . . ?
O6 C11 C12 C16 13.0(5) . . . . ?
O5 C11 C12 C16 -168.0(3) . . . . ?
O6 C11 C12 C13 -166.5(4) . . . . ?
O5 C11 C12 C13 12.5(5) . . . . ?
C16 C12 C13 C14 0.6(6) . . . . ?
C11 C12 C13 C14 -179.9(4) . . . . ?
C12 C13 C14 N3 1.8(6) . . . . ?
C13 C14 N3 C15 -2.6(6) . . . . ?
C13 C14 N3 Zn2 171.8(3) . . . 3_667 ?
C14 N3 C15 C16 1.1(5) . . . . ?
Zn2 N3 C15 C16 -173.3(3) 3_667 . . . ?
O1 N1 C1 O2 -4.0(6) . . . 1_454 ?
O1 N1 C1 C2 172.1(3) . . . . ?
C3 C2 C1 O2 144.1(4) . . . 1_454 ?
C4 C2 C1 O2 -30.5(6) 3_665 . . 1_454 ?
C3 C2 C1 N1 -32.0(6) . . . . ?
C4 C2 C1 N1 153.4(4) 3_665 . . . ?
Zn2 O3 C5 O4 13.5(7) 1_454 . . . ?
Zn2 O3 C5 C6 -165.3(3) 1_454 . . . ?
Zn1 O4 C5 O3 4.4(6) . . . . ?
Zn1 O4 C5 C6 -176.7(3) . . . . ?
C7 C6 C5 O3 18.7(6) . . . . ?
C10 C6 C5 O3 -162.2(4) . . . . ?
C7 C6 C5 O4 -160.3(4) . . . . ?
C10 C6 C5 O4 18.8(6) . . . . ?
C13 C12 C16 C15 -2.0(5) . . . . ?
C11 C12 C16 C15 178.5(3) . . . . ?
N3 C15 C16 C12 1.3(6) . . . . ?
Zn1 O7 C17 O8 -10.9(6) . . . . ?
Zn1 O7 C17 C18 168.2(3) . . . . ?
O8 C17 C18 C22 6.3(6) . . . . ?
O7 C17 C18 C22 -172.8(4) . . . . ?
O8 C17 C18 C19 -175.5(4) . . . . ?
O7 C17 C18 C19 5.4(6) . . . . ?
C22 C18 C19 C20 -1.5(6) . . . . ?
C17 C18 C19 C20 -179.7(4) . . . . ?
C21 N4 C20 C19 0.5(7) . . . . ?
Zn2 N4 C20 C19 171.2(4) . . . . ?
C18 C19 C20 N4 1.1(7) . . . . ?
C20 N4 C21 C22 -1.7(6) . . . . ?
Zn2 N4 C21 C22 -173.0(3) . . . . ?
C19 C18 C22 C21 0.3(6) . . . . ?
C17 C18 C22 C21 178.6(4) . . . . ?
N4 C21 C22 C18 1.3(6) . . . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_MOF-2
_database_code_depnum_ccdc_archive 'CCDC 1971704'
loop_
_audit_author_name
_audit_author_address
'Koh sugamata'
;Rikkyo University
Japan
;
_audit_update_record             
;
2020-05-13 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H22 Co2 N5 O9'
_chemical_formula_sum            'C25 H22 Co2 N5 O9'
_chemical_formula_weight         654.33

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   37.3165(17)
_cell_length_b                   11.9989(5)
_cell_length_c                   17.9499(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.058(2)
_cell_angle_gamma                90
_cell_volume                     7859.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.43

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             2664
_exptl_transmission_factor_min   0.7084
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(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            28390
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7317
_reflns_number_gt                5818
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1121P)²+13.8124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7317
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1794
_refine_ls_wR_factor_gt          0.1732
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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
Co1 Co 0.65536(2) 0.57042(4) 0.72523(3) 0.00838(16) Uani 1 1 d . . . . .
Co2 Co 0.61485(2) 0.31204(4) 0.70837(3) 0.01083(17) Uani 1 1 d . . . . .
O1 O 0.60738(7) 0.4829(2) 0.72092(14) 0.0122(6) Uani 1 1 d . . . . .
N1 N 0.57952(8) 0.5128(3) 0.66032(18) 0.0126(7) Uani 1 1 d . . . . .
H1 H 0.576199 0.582912 0.646185 0.015 Uiso 1 1 calc R U . . .
C1 C 0.55826(10) 0.4345(3) 0.6246(2) 0.0140(8) Uani 1 1 d . . . . .
O2 O 0.56300(7) 0.3330(2) 0.64111(16) 0.0183(6) Uani 1 1 d . . . . .
C2 C 0.52776(10) 0.4706(3) 0.5606(2) 0.0164(8) Uani 1 1 d . . . . .
C3 C 0.51634(11) 0.3952(3) 0.5016(2) 0.0227(10) Uani 1 1 d . . . . .
H2 H 0.527330 0.323580 0.503115 0.027 Uiso 1 1 calc R U . . .
C4 C 0.48871(11) 0.4257(3) 0.4405(3) 0.0228(10) Uani 1 1 d . . . . .
H3 H 0.481065 0.375376 0.399433 0.027 Uiso 1 1 calc R U . . .
O3 O 0.62931(7) 0.7256(2) 0.70979(15) 0.0166(6) Uani 1 1 d . . . . .
C5 C 0.60330(11) 0.7786(3) 0.6712(2) 0.0197(9) Uani 1 1 d . . . . .
O4 O 0.57580(9) 0.7388(2) 0.6287(2) 0.0419(10) Uani 1 1 d . . . . .
C6 C 0.60633(11) 0.9049(3) 0.6772(2) 0.0202(9) Uani 1 1 d . . . . .
C7 C 0.58535(15) 0.9743(4) 0.6238(3) 0.0429(14) Uani 1 1 d . . . . .
H4 H 0.568421 0.943594 0.581847 0.051 Uiso 1 1 calc R U . . .
C8 C 0.58915(15) 1.0887(4) 0.6316(3) 0.0405(14) Uani 1 1 d . . . . .
H5 H 0.574896 1.135321 0.594007 0.049 Uiso 1 1 calc R U . . .
N2 N 0.61216(9) 1.1360(3) 0.69031(19) 0.0189(8) Uani 1 1 d . . . . .
C9 C 0.63321(14) 1.0676(4) 0.7385(3) 0.0396(14) Uani 1 1 d . . . . .
H6 H 0.650806 1.099670 0.778740 0.048 Uiso 1 1 calc R U . . .
C10 C 0.63126(14) 0.9532(4) 0.7341(3) 0.0371(13) Uani 1 1 d . . . . .
H7 H 0.647168 0.908523 0.770347 0.045 Uiso 1 1 calc R U . . .
O5 O 0.65203(7) 0.5308(2) 0.61020(15) 0.0148(6) Uani 1 1 d . . . . .
C11 C 0.64501(10) 0.4367(3) 0.5800(2) 0.0123(8) Uani 1 1 d . . . . .
O6 O 0.63497(7) 0.3496(2) 0.60877(15) 0.0168(6) Uani 1 1 d . . . . .
C12 C 0.64949(10) 0.4278(3) 0.4979(2) 0.0132(8) Uani 1 1 d . . . . .
C13 C 0.67651(13) 0.4867(4) 0.4733(3) 0.0334(12) Uani 1 1 d . . . . .
H8 H 0.692590 0.533869 0.507419 0.040 Uiso 1 1 calc R U . . .
C14 C 0.67996(13) 0.4764(4) 0.3987(3) 0.0327(12) Uani 1 1 d . . . . .
H9 H 0.699650 0.513850 0.383263 0.039 Uiso 1 1 calc R U . . .
N3 N 0.65659(8) 0.4155(3) 0.34614(18) 0.0129(7) Uani 1 1 d . . . . .
C15 C 0.63076(12) 0.3609(4) 0.3712(2) 0.0302(11) Uani 1 1 d . . . . .
H10 H 0.614201 0.316777 0.335775 0.036 Uiso 1 1 calc R U . . .
C16 C 0.62626(13) 0.3639(4) 0.4453(3) 0.0307(11) Uani 1 1 d . . . . .
H11 H 0.607245 0.322121 0.459956 0.037 Uiso 1 1 calc R U . . .
O7 O 0.66729(7) 0.2865(2) 0.77030(15) 0.0151(6) Uani 1 1 d . . . . .
C17 C 0.69407(10) 0.3418(3) 0.7591(2) 0.0134(8) Uani 1 1 d . . . . .
O8 O 0.69500(7) 0.4436(2) 0.74512(15) 0.0139(6) Uani 1 1 d . . . . .
C18 C 0.72990(10) 0.2794(3) 0.7638(2) 0.0136(8) Uani 1 1 d . . . . .
C19 C 0.73729(10) 0.1834(3) 0.8076(2) 0.0144(8) Uani 1 1 d . . . . .
H12 H 0.719944 0.154781 0.834601 0.017 Uiso 1 1 calc R U . . .
C20 C 0.77040(10) 0.1309(3) 0.8109(2) 0.0147(8) Uani 1 1 d . . . . .
H13 H 0.775887 0.066902 0.842438 0.018 Uiso 1 1 calc R U . . .
N4 N 0.79516(8) 0.1654(3) 0.77209(19) 0.0145(7) Uani 1 1 d . . . . .
C21 C 0.78757(11) 0.2563(3) 0.7293(2) 0.0205(9) Uani 1 1 d . . . . .
H14 H 0.804847 0.280546 0.700720 0.025 Uiso 1 1 calc R U . . .
C22 C 0.75575(11) 0.3169(3) 0.7246(2) 0.0210(9) Uani 1 1 d . . . . .
H15 H 0.751688 0.383124 0.694971 0.025 Uiso 1 1 calc R U . . .
O9 O 0.59627(8) 0.2870(3) 0.81172(19) 0.0309(8) Uani 1 1 d . . . . .
N5 N 0.6101(2) 0.2675(7) 0.9419(4) 0.095(2) Uani 1 1 d . . . A 1
C23 C 0.6180(3) 0.2622(7) 0.8721(5) 0.087(3) Uani 1 1 d . . . A 1
H16 H 0.641796 0.237897 0.868711 0.104 Uiso 1 1 calc R U . A 1
C24 C 0.6413(3) 0.2274(8) 1.0039(5) 0.139(5) Uani 1 1 d . . . A 1
H17 H 0.634225 0.232937 1.053345 0.208 Uiso 1 1 calc R U . A 1
H18 H 0.646976 0.149673 0.994239 0.208 Uiso 1 1 calc R U . A 1
H19 H 0.663001 0.273734 1.004341 0.208 Uiso 1 1 calc R U . A 1
C25 C 0.5747(3) 0.3241(11) 0.9462(7) 0.153(5) Uani 1 1 d . . . . .
H20 H 0.571516 0.323584 0.999034 0.229 Uiso 1 1 calc R U . A 1
H21 H 0.575215 0.401214 0.928535 0.229 Uiso 1 1 calc R U . A 1
H22 H 0.554272 0.284330 0.913885 0.229 Uiso 1 1 calc R U . A 1


_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
Co1 O1 2.063(2) . ?
Co1 O3 2.092(3) . ?
Co1 O5 2.097(3) . ?
Co1 O8 2.100(2) . ?
Co1 N4 2.162(3) 4_656 ?
Co1 N3 2.168(3) 6_566 ?
Co2 O7 2.062(2) . ?
Co2 O2 2.071(3) . ?
Co2 O1 2.088(3) . ?
Co2 O6 2.127(3) . ?
Co2 O9 2.133(3) . ?
Co2 N2 2.136(3) 1_545 ?
O1 N1 1.386(4) . ?
N1 C1 1.308(5) . ?
N1 H1 0.8800 . ?
C1 O2 1.258(4) . ?
C1 C2 1.502(5) . ?
C2 C4 1.386(5) 5_666 ?
C2 C3 1.390(6) . ?
C3 C4 1.389(6) . ?
C3 H2 0.9500 . ?
C4 H3 0.9500 . ?
O3 C5 1.243(5) . ?
C5 O4 1.239(5) . ?
C5 C6 1.522(5) . ?
C6 C10 1.359(6) . ?
C6 C7 1.383(6) . ?
C7 C8 1.384(6) . ?
C7 H4 0.9500 . ?
C8 N2 1.338(6) . ?
C8 H5 0.9500 . ?
N2 C9 1.324(5) . ?
C9 C10 1.376(6) . ?
C9 H6 0.9500 . ?
C10 H7 0.9500 . ?
O5 C11 1.256(4) . ?
C11 O6 1.257(5) . ?
C11 C12 1.520(5) . ?
C12 C16 1.375(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.378(6) . ?
C13 H8 0.9500 . ?
C14 N3 1.357(5) . ?
C14 H9 0.9500 . ?
N3 C15 1.320(5) . ?
C15 C16 1.375(6) . ?
C15 H10 0.9500 . ?
C16 H11 0.9500 . ?
O7 C17 1.251(5) . ?
C17 O8 1.249(5) . ?
C17 C18 1.519(5) . ?
C18 C22 1.383(6) . ?
C18 C19 1.389(5) . ?
C19 C20 1.378(5) . ?
C19 H12 0.9500 . ?
C20 N4 1.334(5) . ?
C20 H13 0.9500 . ?
N4 C21 1.329(5) . ?
C21 C22 1.380(6) . ?
C21 H14 0.9500 . ?
C22 H15 0.9500 . ?
O9 C23 1.246(10) . ?
N5 C23 1.345(10) . ?
N5 C25 1.502(11) . ?
N5 C24 1.512(10) . ?
C23 H16 0.9500 . ?
C24 H17 0.9800 . ?
C24 H18 0.9800 . ?
C24 H19 0.9800 . ?
C25 H20 0.9800 . ?
C25 H21 0.9800 . ?
C25 H22 0.9800 . ?

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 Co1 O3 94.15(10) . . ?
O1 Co1 O5 88.58(10) . . ?
O3 Co1 O5 98.12(11) . . ?
O1 Co1 O8 102.29(10) . . ?
O3 Co1 O8 163.47(10) . . ?
O5 Co1 O8 84.12(10) . . ?
O1 Co1 N4 178.51(11) . 4_656 ?
O3 Co1 N4 84.53(11) . 4_656 ?
O5 Co1 N4 90.92(11) . 4_656 ?
O8 Co1 N4 79.06(11) . 4_656 ?
O1 Co1 N3 85.07(11) . 6_566 ?
O3 Co1 N3 88.59(11) . 6_566 ?
O5 Co1 N3 171.09(11) . 6_566 ?
O8 Co1 N3 91.11(11) . 6_566 ?
N4 Co1 N3 95.58(12) 4_656 6_566 ?
O7 Co2 O2 176.78(11) . . ?
O7 Co2 O1 102.76(10) . . ?
O2 Co2 O1 79.30(10) . . ?
O7 Co2 O6 91.30(11) . . ?
O2 Co2 O6 86.28(11) . . ?
O1 Co2 O6 87.77(10) . . ?
O7 Co2 O9 87.39(11) . . ?
O2 Co2 O9 95.18(12) . . ?
O1 Co2 O9 88.26(12) . . ?
O6 Co2 O9 175.44(12) . . ?
O7 Co2 N2 86.79(11) . 1_545 ?
O2 Co2 N2 91.31(11) . 1_545 ?
O1 Co2 N2 169.86(11) . 1_545 ?
O6 Co2 N2 95.49(12) . 1_545 ?
O9 Co2 N2 88.80(14) . 1_545 ?
N1 O1 Co1 113.6(2) . . ?
N1 O1 Co2 105.34(19) . . ?
Co1 O1 Co2 111.68(11) . . ?
C1 N1 O1 118.5(3) . . ?
C1 N1 H1 120.7 . . ?
O1 N1 H1 120.7 . . ?
O2 C1 N1 122.6(3) . . ?
O2 C1 C2 120.4(3) . . ?
N1 C1 C2 116.9(3) . . ?
C1 O2 Co2 108.9(2) . . ?
C4 C2 C3 120.5(4) 5_666 . ?
C4 C2 C1 122.2(3) 5_666 . ?
C3 C2 C1 117.2(3) . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 H2 120.4 . . ?
C2 C3 H2 120.4 . . ?
C2 C4 C3 120.2(4) 5_666 . ?
C2 C4 H3 119.9 5_666 . ?
C3 C4 H3 119.9 . . ?
C5 O3 Co1 144.7(3) . . ?
O4 C5 O3 126.6(4) . . ?
O4 C5 C6 117.8(4) . . ?
O3 C5 C6 115.6(3) . . ?
C10 C6 C7 117.6(4) . . ?
C10 C6 C5 120.5(4) . . ?
C7 C6 C5 121.8(4) . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H4 120.2 . . ?
C8 C7 H4 120.2 . . ?
N2 C8 C7 122.4(4) . . ?
N2 C8 H5 118.8 . . ?
C7 C8 H5 118.8 . . ?
C9 N2 C8 116.5(4) . . ?
C9 N2 Co2 120.7(3) . 1_565 ?
C8 N2 Co2 122.8(3) . 1_565 ?
N2 C9 C10 124.3(4) . . ?
N2 C9 H6 117.9 . . ?
C10 C9 H6 117.9 . . ?
C6 C10 C9 119.3(4) . . ?
C6 C10 H7 120.4 . . ?
C9 C10 H7 120.4 . . ?
C11 O5 Co1 126.4(2) . . ?
O5 C11 O6 128.5(4) . . ?
O5 C11 C12 115.3(3) . . ?
O6 C11 C12 116.2(3) . . ?
C11 O6 Co2 135.2(3) . . ?
C16 C12 C13 117.6(4) . . ?
C16 C12 C11 121.6(4) . . ?
C13 C12 C11 120.7(3) . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H8 120.3 . . ?
C14 C13 H8 120.3 . . ?
N3 C14 C13 123.1(4) . . ?
N3 C14 H9 118.4 . . ?
C13 C14 H9 118.4 . . ?
C15 N3 C14 116.1(4) . . ?
C15 N3 Co1 121.0(3) . 6_565 ?
C14 N3 Co1 122.0(3) . 6_565 ?
N3 C15 C16 124.2(4) . . ?
N3 C15 H10 117.9 . . ?
C16 C15 H10 117.9 . . ?
C12 C16 C15 119.5(4) . . ?
C12 C16 H11 120.2 . . ?
C15 C16 H11 120.2 . . ?
C17 O7 Co2 122.3(2) . . ?
O8 C17 O7 127.5(3) . . ?
O8 C17 C18 115.6(3) . . ?
O7 C17 C18 116.9(3) . . ?
C17 O8 Co1 134.0(2) . . ?
C22 C18 C19 118.7(3) . . ?
C22 C18 C17 120.7(3) . . ?
C19 C18 C17 120.6(3) . . ?
C20 C19 C18 118.3(4) . . ?
C20 C19 H12 120.8 . . ?
C18 C19 H12 120.8 . . ?
N4 C20 C19 123.2(3) . . ?
N4 C20 H13 118.4 . . ?
C19 C20 H13 118.4 . . ?
C21 N4 C20 118.0(3) . . ?
C21 N4 Co1 121.5(3) . 4_646 ?
C20 N4 Co1 120.4(2) . 4_646 ?
N4 C21 C22 123.0(4) . . ?
N4 C21 H14 118.5 . . ?
C22 C21 H14 118.5 . . ?
C21 C22 C18 118.7(4) . . ?
C21 C22 H15 120.7 . . ?
C18 C22 H15 120.7 . . ?
C23 O9 Co2 121.4(4) . . ?
C23 N5 C25 115.7(8) . . ?
C23 N5 C24 112.7(8) . . ?
C25 N5 C24 131.0(8) . . ?
O9 C23 N5 124.8(8) . . ?
O9 C23 H16 117.6 . . ?
N5 C23 H16 117.6 . . ?
N5 C24 H17 109.5 . . ?
N5 C24 H18 109.5 . . ?
H17 C24 H18 109.5 . . ?
N5 C24 H19 109.5 . . ?
H17 C24 H19 109.5 . . ?
H18 C24 H19 109.5 . . ?
N5 C25 H20 109.5 . . ?
N5 C25 H21 109.5 . . ?
H20 C25 H21 109.5 . . ?
N5 C25 H22 109.5 . . ?
H20 C25 H22 109.5 . . ?
H21 C25 H22 109.5 . . ?

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
Co1 O1 N1 C1 141.0(3) . . . . ?
Co2 O1 N1 C1 18.4(4) . . . . ?
O1 N1 C1 O2 -2.9(6) . . . . ?
O1 N1 C1 C2 178.4(3) . . . . ?
N1 C1 O2 Co2 -14.9(5) . . . . ?
C2 C1 O2 Co2 163.8(3) . . . . ?
O2 C1 C2 C4 151.9(4) . . . 5_666 ?
N1 C1 C2 C4 -29.3(6) . . . 5_666 ?
O2 C1 C2 C3 -28.1(6) . . . . ?
N1 C1 C2 C3 150.7(4) . . . . ?
C4 C2 C3 C4 1.3(7) 5_666 . . . ?
C1 C2 C3 C4 -178.8(4) . . . . ?
C2 C3 C4 C2 -1.3(7) . . . 5_666 ?
Co1 O3 C5 O4 16.3(8) . . . . ?
Co1 O3 C5 C6 -163.2(3) . . . . ?
O4 C5 C6 C10 165.8(5) . . . . ?
O3 C5 C6 C10 -14.7(7) . . . . ?
O4 C5 C6 C7 -17.4(7) . . . . ?
O3 C5 C6 C7 162.2(5) . . . . ?
C10 C6 C7 C8 -2.9(8) . . . . ?
C5 C6 C7 C8 -179.9(5) . . . . ?
C6 C7 C8 N2 -1.1(9) . . . . ?
C7 C8 N2 C9 4.4(8) . . . . ?
C7 C8 N2 Co2 -174.4(5) . . . 1_565 ?
C8 N2 C9 C10 -3.8(9) . . . . ?
Co2 N2 C9 C10 175.0(5) 1_565 . . . ?
C7 C6 C10 C9 3.5(8) . . . . ?
C5 C6 C10 C9 -179.5(5) . . . . ?
N2 C9 C10 C6 -0.1(10) . . . . ?
Co1 O5 C11 O6 7.8(6) . . . . ?
Co1 O5 C11 C12 -171.9(2) . . . . ?
O5 C11 O6 Co2 13.6(6) . . . . ?
C12 C11 O6 Co2 -166.7(2) . . . . ?
O5 C11 C12 C16 -143.5(4) . . . . ?
O6 C11 C12 C16 36.8(5) . . . . ?
O5 C11 C12 C13 34.5(5) . . . . ?
O6 C11 C12 C13 -145.3(4) . . . . ?
C16 C12 C13 C14 -2.2(7) . . . . ?
C11 C12 C13 C14 179.7(4) . . . . ?
C12 C13 C14 N3 3.9(8) . . . . ?
C13 C14 N3 C15 -3.1(7) . . . . ?
C13 C14 N3 Co1 166.3(4) . . . 6_565 ?
C14 N3 C15 C16 0.8(7) . . . . ?
Co1 N3 C15 C16 -168.7(4) 6_565 . . . ?
C13 C12 C16 C15 0.1(7) . . . . ?
C11 C12 C16 C15 178.1(4) . . . . ?
N3 C15 C16 C12 0.6(8) . . . . ?
Co2 O7 C17 O8 39.7(5) . . . . ?
Co2 O7 C17 C18 -141.1(3) . . . . ?
O7 C17 O8 Co1 -5.2(6) . . . . ?
C18 C17 O8 Co1 175.6(2) . . . . ?
O8 C17 C18 C22 -26.7(5) . . . . ?
O7 C17 C18 C22 154.0(4) . . . . ?
O8 C17 C18 C19 153.4(4) . . . . ?
O7 C17 C18 C19 -25.9(5) . . . . ?
C22 C18 C19 C20 1.0(6) . . . . ?
C17 C18 C19 C20 -179.0(3) . . . . ?
C18 C19 C20 N4 -2.4(6) . . . . ?
C19 C20 N4 C21 1.3(6) . . . . ?
C19 C20 N4 Co1 -175.6(3) . . . 4_646 ?
C20 N4 C21 C22 1.2(6) . . . . ?
Co1 N4 C21 C22 178.0(3) 4_646 . . . ?
N4 C21 C22 C18 -2.5(7) . . . . ?
C19 C18 C22 C21 1.2(6) . . . . ?
C17 C18 C22 C21 -178.7(4) . . . . ?
Co2 O9 C23 N5 165.6(6) . . . . ?
C25 N5 C23 O9 -9.8(13) . . . . ?
C24 N5 C23 O9 177.5(7) . . . . ?

_refine_diff_density_max         1.843
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.149


# start Validation Reply Form
_vrf_PLAT602_MOF-2-new           
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: There are severely disorderd solevent molecules that 
cannot be crystallographically located residing in the voids.
;
# end Validation Reply Form
