# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_lj-4
_audit_block_doi                 10.5517/cc125hg6
_database_code_depnum_ccdc_archive 'CCDC 988387'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.poly.2014.05.024 2014
_audit_update_record             
;
2014-05-02 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 Co N4 O7'
_chemical_formula_weight         539.40

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0683(6)
_cell_length_b                   10.0561(7)
_cell_length_c                   13.7972(10)
_cell_angle_alpha                93.6960(10)
_cell_angle_beta                 100.9300(10)
_cell_angle_gamma                101.8910(10)
_cell_volume                     1201.82(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2504
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      25.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             558
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8618
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6160
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4203
_reflns_number_gt                3588
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0602P)²+0.9705P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4203
_refine_ls_number_parameters     332
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.84952(5) 0.11945(4) 0.96220(3) 0.02404(15) Uani 1 1 d . . .
N1 N 0.8833(3) 0.1052(3) 0.8117(2) 0.0332(6) Uani 1 1 d . . .
O1 O 1.0816(3) 0.1690(2) 1.01296(19) 0.0389(6) Uani 1 1 d . . .
C1 C 1.0076(4) 0.1701(4) 0.7809(3) 0.0450(9) Uani 1 1 d . . .
H1A H 1.0874 0.2266 0.8273 0.054 Uiso 1 1 calc R . .
O1W O 1.0416(3) 0.4920(3) 0.8475(2) 0.0507(7) Uani 1 1 d . . .
H1WA H 1.0820 0.5519 0.8969 0.061 Uiso 1 1 d R . .
H1WB H 0.9793 0.4351 0.8718 0.061 Uiso 1 1 d R . .
O2 O 1.3716(3) 0.8035(2) 1.09411(19) 0.0389(6) Uani 1 1 d . . .
N2 N -0.1888(3) -0.8858(3) 0.1108(2) 0.0300(6) Uani 1 1 d . . .
C2 C 1.0222(5) 0.1567(5) 0.6836(3) 0.0578(11) Uani 1 1 d . . .
H2A H 1.1096 0.2050 0.6649 0.069 Uiso 1 1 calc R . .
O3 O 1.1485(3) 0.6669(2) 1.03296(18) 0.0357(6) Uani 1 1 d . . .
N3 N 0.6662(4) -0.1604(5) 0.5026(3) 0.0758(13) Uani 1 1 d . . .
H3B H 0.7587 -0.1685 0.5023 0.091 Uiso 1 1 calc R A 1
C3 C 0.9080(5) 0.0722(4) 0.6146(3) 0.0510(10) Uani 1 1 d . B .
H3A H 0.9170 0.0608 0.5487 0.061 Uiso 1 1 calc R . .
O4 O 1.2767(3) 0.0758(2) 1.06926(17) 0.0329(5) Uani 1 1 d . . .
C4 C 0.7790(5) 0.0040(5) 0.6448(3) 0.0486(10) Uani 1 1 d . . .
N4 N 0.0611(4) -0.5867(4) 0.3444(3) 0.0582(10) Uani 1 1 d . . .
H4A H 0.0303 -0.5661 0.2855 0.070 Uiso 1 1 calc R . .
C5 C 0.7712(4) 0.0261(4) 0.7431(3) 0.0425(9) Uani 1 1 d . B .
H5A H 0.6822 -0.0170 0.7626 0.051 Uiso 1 1 calc R . .
O5 O 0.5106(4) -0.0743(6) 0.5889(3) 0.1132(15) Uani 1 1 d U . .
O6 O 0.0337(3) -0.7500(3) 0.4493(2) 0.0604(8) Uani 1 1 d . . .
C6 C 0.6411(6) -0.0824(6) 0.5763(4) 0.0744(14) Uani 1 1 d U B .
C7 C 0.5435(7) -0.2316(7) 0.4235(4) 0.0546(15) Uani 0.705(5) 1 d P B 1
H7A H 0.5848 -0.2846 0.3783 0.066 Uiso 0.705(5) 1 calc PR B 1
H7B H 0.4981 -0.1658 0.3868 0.066 Uiso 0.705(5) 1 calc PR B 1
C7' C 0.5470(18) -0.3267(17) 0.4597(11) 0.0546(15) Uani 0.295(5) 1 d P B 2
H7'A H 0.6018 -0.3859 0.4297 0.066 Uiso 0.295(5) 1 calc PR B 2
H7'B H 0.5051 -0.3699 0.5125 0.066 Uiso 0.295(5) 1 calc PR B 2
C8 C 0.4225(9) -0.3242(7) 0.4613(5) 0.0685(19) Uani 0.705(5) 1 d P B 1
H8A H 0.3698 -0.2705 0.4982 0.082 Uiso 0.705(5) 1 calc PR B 1
H8B H 0.4695 -0.3815 0.5060 0.082 Uiso 0.705(5) 1 calc PR B 1
C8' C 0.428(2) -0.2896(17) 0.3864(12) 0.0685(19) Uani 0.295(5) 1 d P B 2
H8'A H 0.4633 -0.2709 0.3254 0.082 Uiso 0.295(5) 1 calc PR B 2
H8'B H 0.3952 -0.2109 0.4118 0.082 Uiso 0.295(5) 1 calc PR B 2
C9 C 0.3012(6) -0.4179(5) 0.3709(5) 0.0887(18) Uani 1 1 d . . .
H9A H 0.2653 -0.3626 0.3203 0.106 Uiso 1 1 calc R B 1
H9B H 0.3474 -0.4848 0.3412 0.106 Uiso 1 1 calc R B 1
C10 C 0.1753(6) -0.4848(6) 0.4140(4) 0.0805(16) Uani 1 1 d . B .
H10A H 0.2165 -0.5282 0.4706 0.097 Uiso 1 1 calc R . .
H10B H 0.1256 -0.4163 0.4380 0.097 Uiso 1 1 calc R . .
C11 C 0.0020(4) -0.7096(4) 0.3667(3) 0.0450(9) Uani 1 1 d . . .
C12 C -0.1105(4) -0.8023(4) 0.2837(3) 0.0355(8) Uani 1 1 d . . .
C13 C -0.2393(4) -0.8901(4) 0.3031(3) 0.0428(9) Uani 1 1 d . . .
H13A H -0.2562 -0.8924 0.3674 0.051 Uiso 1 1 calc R . .
C14 C -0.3406(4) -0.9729(4) 0.2257(3) 0.0420(9) Uani 1 1 d . . .
H14A H -0.4275 -1.0320 0.2371 0.050 Uiso 1 1 calc R . .
C15 C -0.3132(4) -0.9684(3) 0.1312(3) 0.0333(8) Uani 1 1 d . . .
H15A H -0.3836 -1.0246 0.0793 0.040 Uiso 1 1 calc R . .
C16 C -0.0898(4) -0.8053(3) 0.1873(2) 0.0329(7) Uani 1 1 d . . .
H16A H -0.0025 -0.7486 0.1744 0.040 Uiso 1 1 calc R . .
C17 C 1.2184(3) 0.1774(3) 1.0533(2) 0.0226(6) Uani 1 1 d . . .
C18 C 1.3217(3) 0.3169(3) 1.0845(2) 0.0236(6) Uani 1 1 d . . .
C19 C 1.4742(4) 0.3329(3) 1.1317(3) 0.0374(8) Uani 1 1 d . . .
H19A H 1.5135 0.2563 1.1459 0.045 Uiso 1 1 calc R . .
C20 C 1.5688(4) 0.4623(3) 1.1580(3) 0.0434(9) Uani 1 1 d . . .
H20A H 1.6716 0.4721 1.1886 0.052 Uiso 1 1 calc R . .
C21 C 1.5102(4) 0.5772(3) 1.1387(3) 0.0363(8) Uani 1 1 d . . .
H21A H 1.5736 0.6640 1.1566 0.044 Uiso 1 1 calc R . .
C22 C 1.3571(3) 0.5625(3) 1.0927(2) 0.0262(7) Uani 1 1 d . . .
C23 C 1.2914(4) 0.6857(3) 1.0727(2) 0.0279(7) Uani 1 1 d . . .
C24 C 1.2635(3) 0.4322(3) 1.0662(2) 0.0251(6) Uani 1 1 d . . .
H24A H 1.1606 0.4222 1.0358 0.030 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.032(2) 2_757 ?
Co1 O1 2.033(2) . ?
Co1 O3 2.141(2) 2_767 ?
Co1 N2 2.146(3) 1_666 ?
Co1 N1 2.156(3) . ?
Co1 O2 2.313(2) 2_767 ?
N1 C5 1.329(4) . ?
N1 C1 1.338(5) . ?
O1 C17 1.243(4) . ?
C1 C2 1.374(6) . ?
O2 C23 1.240(4) . ?
O2 Co1 2.313(2) 2_767 ?
N2 C15 1.344(4) . ?
N2 C16 1.344(4) . ?
N2 Co1 2.146(3) 1_444 ?
C2 C3 1.364(6) . ?
O3 C23 1.278(4) . ?
O3 Co1 2.141(2) 2_767 ?
N3 C6 1.326(6) . ?
N3 C7 1.432(6) . ?
N3 C7' 1.789(15) . ?
C3 C4 1.380(6) . ?
O4 C17 1.257(4) . ?
O4 Co1 2.032(2) 2_757 ?
C4 C5 1.378(5) . ?
C4 C6 1.487(6) . ?
N4 C11 1.323(5) . ?
N4 C10 1.450(5) . ?
O5 C6 1.246(6) . ?
O6 C11 1.237(5) . ?
C7 C8 1.484(9) . ?
C7' C8' 1.46(2) . ?
C8 C9 1.599(8) . ?
C8' C9 1.514(15) . ?
C9 C10 1.451(8) . ?
C11 C12 1.500(5) . ?
C12 C16 1.378(5) . ?
C12 C13 1.391(5) . ?
C13 C14 1.369(5) . ?
C14 C15 1.375(5) . ?
C17 C18 1.502(4) . ?
C18 C19 1.384(4) . ?
C18 C24 1.388(4) . ?
C19 C20 1.386(5) . ?
C20 C21 1.388(5) . ?
C21 C22 1.386(5) . ?
C22 C24 1.390(4) . ?
C22 C23 1.501(4) . ?

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
O4 Co1 O1 123.74(9) 2_757 . ?
O4 Co1 O3 147.49(9) 2_757 2_767 ?
O1 Co1 O3 88.77(9) . 2_767 ?
O4 Co1 N2 88.25(10) 2_757 1_666 ?
O1 Co1 N2 91.30(10) . 1_666 ?
O3 Co1 N2 91.44(10) 2_767 1_666 ?
O4 Co1 N1 86.99(10) 2_757 . ?
O1 Co1 N1 89.86(11) . . ?
O3 Co1 N1 93.53(10) 2_767 . ?
N2 Co1 N1 174.92(10) 1_666 . ?
O4 Co1 O2 89.11(8) 2_757 2_767 ?
O1 Co1 O2 146.97(9) . 2_767 ?
O3 Co1 O2 58.44(8) 2_767 2_767 ?
N2 Co1 O2 93.23(10) 1_666 2_767 ?
N1 Co1 O2 88.48(10) . 2_767 ?
C5 N1 C1 116.8(3) . . ?
C5 N1 Co1 117.6(2) . . ?
C1 N1 Co1 125.6(2) . . ?
C17 O1 Co1 167.9(2) . . ?
N1 C1 C2 122.8(4) . . ?
C23 O2 Co1 87.37(19) . 2_767 ?
C15 N2 C16 117.2(3) . . ?
C15 N2 Co1 121.6(2) . 1_444 ?
C16 N2 Co1 121.2(2) . 1_444 ?
C3 C2 C1 119.7(4) . . ?
C23 O3 Co1 94.28(18) . 2_767 ?
C6 N3 C7 121.8(4) . . ?
C6 N3 C7' 121.8(6) . . ?
C7 N3 C7' 38.4(5) . . ?
C2 C3 C4 118.5(4) . . ?
C17 O4 Co1 122.4(2) . 2_757 ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C6 117.4(4) . . ?
C3 C4 C6 124.1(4) . . ?
C11 N4 C10 123.4(4) . . ?
N1 C5 C4 123.9(4) . . ?
O5 C6 N3 124.1(5) . . ?
O5 C6 C4 118.9(4) . . ?
N3 C6 C4 116.9(4) . . ?
N3 C7 C8 111.6(5) . . ?
C8' C7' N3 99.5(12) . . ?
C7 C8 C9 110.1(5) . . ?
C7' C8' C9 101.4(13) . . ?
C10 C9 C8' 141.4(9) . . ?
C10 C9 C8 105.2(5) . . ?
C8' C9 C8 42.0(6) . . ?
N4 C10 C9 113.0(4) . . ?
O6 C11 N4 124.5(4) . . ?
O6 C11 C12 120.1(4) . . ?
N4 C11 C12 115.5(3) . . ?
C16 C12 C13 118.0(3) . . ?
C16 C12 C11 121.9(3) . . ?
C13 C12 C11 120.1(3) . . ?
C14 C13 C12 118.9(3) . . ?
C13 C14 C15 119.7(3) . . ?
N2 C15 C14 122.6(3) . . ?
N2 C16 C12 123.6(3) . . ?
O1 C17 O4 123.9(3) . . ?
O1 C17 C18 118.6(3) . . ?
O4 C17 C18 117.5(3) . . ?
C19 C18 C24 119.1(3) . . ?
C19 C18 C17 121.2(3) . . ?
C24 C18 C17 119.7(3) . . ?
C18 C19 C20 120.5(3) . . ?
C19 C20 C21 120.1(3) . . ?
C22 C21 C20 119.9(3) . . ?
C21 C22 C24 119.5(3) . . ?
C21 C22 C23 120.6(3) . . ?
C24 C22 C23 119.9(3) . . ?
O2 C23 O3 119.9(3) . . ?
O2 C23 C22 121.8(3) . . ?
O3 C23 C22 118.3(3) . . ?
C18 C24 C22 120.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_Co_MOF_NO2
_database_code_depnum_ccdc_archive 'CCDC 2361270'
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H23 Co N5 O9'
_chemical_formula_weight         584.40

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3224(7)
_cell_length_b                   10.1497(8)
_cell_length_c                   13.7052(9)
_cell_angle_alpha                93.929(2)
_cell_angle_beta                 98.439(2)
_cell_angle_gamma                103.119(2)
_cell_volume                     1242.26(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    25533
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      27.07

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             602
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25512
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.07
_reflns_number_total             5441
_reflns_number_gt                3671
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1434P)²+3.2940P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5441
_refine_ls_number_parameters     352
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0840
_refine_ls_wR_factor_ref         0.2568
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.85006(8) 0.11807(7) 0.46132(5) 0.0291(3) Uani 1 1 d . . .
O1 O 0.7392(5) -0.0811(4) 0.4354(3) 0.0402(10) Uani 1 1 d . . .
N1 N 0.8179(5) 0.1115(5) 0.6130(3) 0.0344(11) Uani 1 1 d . . .
C1 C 0.6945(7) 0.0292(6) 0.6341(5) 0.0402(14) Uani 1 1 d . . .
H1A H 0.6250 -0.0237 0.5825 0.048 Uiso 1 1 calc R . .
O1W O 0.0331(13) -0.5001(10) 0.3435(7) 0.149(4) Uani 1 1 d . . .
H1WA H 0.1175 -0.5157 0.3374 0.179 Uiso 1 1 d R . .
H1WB H -0.0240 -0.5738 0.3533 0.179 Uiso 1 1 d R . .
O2 O 0.9234(5) -0.1674(4) 0.5029(3) 0.0431(10) Uani 1 1 d . . .
N2 N 0.8673(6) 0.1024(5) 0.3062(4) 0.0393(12) Uani 1 1 d . . .
C2 C 0.6678(7) 0.0207(7) 0.7291(5) 0.0510(17) Uani 1 1 d . . .
H2A H 0.5813 -0.0373 0.7416 0.061 Uiso 1 1 calc R . .
O3 O 0.8591(5) -0.6690(4) 0.4695(4) 0.0447(11) Uani 1 1 d . . .
N3 N 1.0544(8) 0.4022(7) 0.8492(5) 0.0671(19) Uani 1 1 d . . .
H3B H 1.0216 0.4246 0.7923 0.080 Uiso 1 1 calc R . .
C3 C 0.7691(7) 0.0981(7) 0.8060(5) 0.0469(15) Uani 1 1 d . . .
H3A H 0.7529 0.0919 0.8710 0.056 Uiso 1 1 calc R . .
O4 O 0.6392(5) -0.8043(4) 0.4179(4) 0.0451(11) Uani 1 1 d . . .
C4 C 0.8964(7) 0.1859(6) 0.7858(4) 0.0379(13) Uani 1 1 d . . .
N4 N 1.6438(8) 0.8358(8) 1.0045(5) 0.0724(19) Uani 1 1 d U . .
H4A H 1.7338 0.8340 0.9982 0.087 Uiso 1 1 calc R . .
C5 C 0.9154(6) 0.1874(6) 0.6875(4) 0.0337(12) Uani 1 1 d . . .
H5A H 1.0009 0.2446 0.6730 0.040 Uiso 1 1 calc R . .
O5 O 0.2669(7) -0.5946(6) 0.2320(6) 0.103(3) Uani 1 1 d . . .
N5 N 0.3311(8) -0.4850(6) 0.2728(8) 0.106(4) Uani 1 1 d . . .
C6 C 1.0050(7) 0.2772(7) 0.8680(4) 0.0431(15) Uani 1 1 d . . .
O6 O 0.2956(10) -0.3854(9) 0.2420(8) 0.148(4) Uani 1 1 d U . .
O7 O 1.0429(6) 0.2330(6) 0.9464(4) 0.0641(14) Uani 1 1 d . . .
C7 C 1.1615(11) 0.5064(10) 0.9187(6) 0.083(3) Uani 1 1 d . . .
H7A H 1.1107 0.5733 0.9411 0.100 Uiso 1 1 calc R . .
H7B H 1.1962 0.4644 0.9762 0.100 Uiso 1 1 calc R . .
C8 C 1.2881(10) 0.5748(9) 0.8792(8) 0.083(3) Uani 1 1 d . . .
H8A H 1.2566 0.6285 0.8279 0.100 Uiso 1 1 calc R . .
H8B H 1.3333 0.5084 0.8493 0.100 Uiso 1 1 calc R . .
O8 O 1.5033(8) 0.9337(14) 1.0893(7) 0.169(5) Uani 1 1 d . . .
C9 C 1.4061(18) 0.6703(13) 0.9636(8) 0.136(6) Uani 1 1 d . . .
H9A H 1.3566 0.7290 0.9981 0.163 Uiso 1 1 calc R . .
H9B H 1.4437 0.6146 1.0112 0.163 Uiso 1 1 calc R . .
C10 C 1.5250(12) 0.7499(14) 0.9297(8) 0.103(4) Uani 1 1 d U . .
H10A H 1.4865 0.8083 0.8847 0.124 Uiso 1 1 calc R . .
H10B H 1.5691 0.6906 0.8913 0.124 Uiso 1 1 calc R . .
C11 C 1.6291(11) 0.9123(13) 1.0770(7) 0.094(3) Uani 1 1 d U . .
C12 C 0.7644(8) -0.0051(9) 0.1431(5) 0.0566(19) Uani 1 1 d . . .
C13 C 0.8856(8) 0.0620(8) 0.1064(5) 0.0511(17) Uani 1 1 d . . .
H13A H 0.8921 0.0473 0.0397 0.061 Uiso 1 1 calc R . .
C14 C 0.9970(10) 0.1511(8) 0.1699(6) 0.064(2) Uani 1 1 d . . .
H14A H 1.0806 0.1993 0.1471 0.077 Uiso 1 1 calc R . .
C15 C 0.9840(9) 0.1686(7) 0.2681(5) 0.058(2) Uani 1 1 d . . .
H15A H 1.0606 0.2301 0.3106 0.069 Uiso 1 1 calc R . .
C16 C 0.7588(7) 0.0197(8) 0.2427(5) 0.0557(19) Uani 1 1 d . . .
H16A H 0.6739 -0.0244 0.2663 0.067 Uiso 1 1 calc R . .
C17 C 0.7954(6) -0.1791(5) 0.4571(4) 0.0290(11) Uani 1 1 d . . .
C18 C 0.6988(6) -0.3204(5) 0.4255(4) 0.0297(11) Uani 1 1 d . . .
C19 C 0.7511(6) -0.4343(5) 0.4479(4) 0.0307(12) Uani 1 1 d . . .
H19A H 0.8459 -0.4236 0.4847 0.037 Uiso 1 1 calc R . .
C20 C 0.6627(6) -0.5641(5) 0.4159(4) 0.0327(12) Uani 1 1 d . . .
C21 C 0.7220(7) -0.6880(5) 0.4365(4) 0.0348(13) Uani 1 1 d . . .
C22 C 0.5223(6) -0.5810(5) 0.3604(5) 0.0382(14) Uani 1 1 d . . .
H22A H 0.4621 -0.6675 0.3389 0.046 Uiso 1 1 calc R . .
C23 C 0.4737(7) -0.4663(6) 0.3378(6) 0.0464(16) Uani 1 1 d . . .
C24 C 0.5575(7) -0.3369(6) 0.3702(5) 0.0416(15) Uani 1 1 d . . .
H24A H 0.5203 -0.2617 0.3554 0.050 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.031(4) . ?
Co1 O2 2.033(4) 2_756 ?
Co1 O3 2.138(4) 1_565 ?
Co1 N1 2.146(5) . ?
Co1 N2 2.154(5) . ?
Co1 O4 2.295(4) 1_565 ?
O1 C17 1.259(6) . ?
N1 C5 1.329(7) . ?
N1 C1 1.341(7) . ?
C1 C2 1.366(9) . ?
O2 C17 1.240(7) . ?
O2 Co1 2.033(4) 2_756 ?
N2 C16 1.320(8) . ?
N2 C15 1.337(9) . ?
C2 C3 1.370(10) . ?
O3 C21 1.258(7) . ?
O3 Co1 2.138(4) 1_545 ?
N3 C6 1.304(9) . ?
N3 C7 1.458(9) . ?
C3 C4 1.389(9) . ?
O4 C21 1.242(7) . ?
O4 Co1 2.295(4) 1_545 ?
C4 C5 1.384(8) . ?
C4 C6 1.500(8) . ?
N4 C11 1.262(12) . ?
N4 C10 1.464(11) . ?
O5 N5 1.193(9) . ?
N5 O6 1.216(10) . ?
N5 C23 1.453(9) . ?
C6 O7 1.228(8) . ?
C7 C8 1.426(13) . ?
C8 C9 1.575(13) . ?
O8 C11 1.273(13) . ?
C9 C10 1.376(15) . ?
C11 C12 1.482(11) 1_666 ?
C12 C13 1.364(10) . ?
C12 C16 1.381(10) . ?
C12 C11 1.482(11) 1_444 ?
C13 C14 1.361(10) . ?
C14 C15 1.372(11) . ?
C17 C18 1.507(7) . ?
C18 C24 1.388(8) . ?
C18 C19 1.389(7) . ?
C19 C20 1.389(7) . ?
C20 C22 1.381(8) . ?
C20 C21 1.511(8) . ?
C22 C23 1.380(8) . ?
C23 C24 1.373(8) . ?

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 O2 119.25(17) . 2_756 ?
O1 Co1 O3 152.73(17) . 1_565 ?
O2 Co1 O3 87.99(16) 2_756 1_565 ?
O1 Co1 N1 88.17(17) . . ?
O2 Co1 N1 93.58(19) 2_756 . ?
O3 Co1 N1 91.46(18) 1_565 . ?
O1 Co1 N2 85.61(19) . . ?
O2 Co1 N2 89.99(19) 2_756 . ?
O3 Co1 N2 93.78(19) 1_565 . ?
N1 Co1 N2 173.76(18) . . ?
O1 Co1 O4 93.97(15) . 1_565 ?
O2 Co1 O4 146.36(16) 2_756 1_565 ?
O3 Co1 O4 58.80(15) 1_565 1_565 ?
N1 Co1 O4 92.54(18) . 1_565 ?
N2 Co1 O4 87.29(18) . 1_565 ?
C17 O1 Co1 124.8(4) . . ?
C5 N1 C1 118.2(5) . . ?
C5 N1 Co1 122.4(4) . . ?
C1 N1 Co1 119.4(4) . . ?
N1 C1 C2 122.1(6) . . ?
C17 O2 Co1 161.4(4) . 2_756 ?
C16 N2 C15 116.1(6) . . ?
C16 N2 Co1 119.2(4) . . ?
C15 N2 Co1 124.6(4) . . ?
C1 C2 C3 119.7(6) . . ?
C21 O3 Co1 93.2(3) . 1_545 ?
C6 N3 C7 124.2(7) . . ?
C2 C3 C4 119.3(6) . . ?
C21 O4 Co1 86.5(3) . 1_545 ?
C5 C4 C3 117.2(6) . . ?
C5 C4 C6 122.3(5) . . ?
C3 C4 C6 120.4(6) . . ?
C11 N4 C10 127.3(9) . . ?
N1 C5 C4 123.5(5) . . ?
O5 N5 O6 118.5(8) . . ?
O5 N5 C23 120.6(6) . . ?
O6 N5 C23 118.6(7) . . ?
O7 C6 N3 124.1(6) . . ?
O7 C6 C4 120.3(6) . . ?
N3 C6 C4 115.6(6) . . ?
C8 C7 N3 114.6(8) . . ?
C7 C8 C9 110.3(9) . . ?
C10 C9 C8 113.7(9) . . ?
C9 C10 N4 116.9(9) . . ?
N4 C11 O8 122.5(9) . . ?
N4 C11 C12 119.2(9) . 1_666 ?
O8 C11 C12 117.9(9) . 1_666 ?
C13 C12 C16 119.1(6) . . ?
C13 C12 C11 121.6(7) . 1_444 ?
C16 C12 C11 118.6(7) . 1_444 ?
C14 C13 C12 118.4(6) . . ?
C13 C14 C15 119.0(7) . . ?
N2 C15 C14 123.8(7) . . ?
N2 C16 C12 123.6(6) . . ?
O2 C17 O1 124.7(5) . . ?
O2 C17 C18 118.1(5) . . ?
O1 C17 C18 117.2(5) . . ?
C24 C18 C19 119.6(5) . . ?
C24 C18 C17 119.4(5) . . ?
C19 C18 C17 120.9(5) . . ?
C18 C19 C20 120.4(5) . . ?
C22 C20 C19 120.2(5) . . ?
C22 C20 C21 119.3(5) . . ?
C19 C20 C21 120.5(5) . . ?
O4 C21 O3 121.4(5) . . ?
O4 C21 C20 121.0(5) . . ?
O3 C21 C20 117.5(5) . . ?
C23 C22 C20 118.3(5) . . ?
C24 C23 C22 122.7(6) . . ?
C24 C23 N5 119.4(6) . . ?
C22 C23 N5 117.9(5) . . ?
C23 C24 C18 118.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.07
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.966
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_Co_MOF_CH3
_database_code_depnum_ccdc_archive 'CCDC 2361269'
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 Co N4 O7'
_chemical_formula_weight         553.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3600(17)
_cell_length_b                   10.0457(18)
_cell_length_c                   13.755(2)
_cell_angle_alpha                92.924(5)
_cell_angle_beta                 100.746(5)
_cell_angle_gamma                102.493(6)
_cell_volume                     1234.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    29770
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      29.77

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             574
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29635
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         29.77
_reflns_number_total             6998
_reflns_number_gt                5492
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0867P)²+1.2518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6998
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.14774(3) -0.62009(3) -0.46395(2) 0.02580(11) Uani 1 1 d . . .
N1 N 0.1795(2) -0.6094(2) -0.61395(16) 0.0314(4) Uani 1 1 d . . .
O1 O 0.2652(2) -0.42300(17) -0.43322(15) 0.0357(4) Uani 1 1 d . . .
C1 C 0.3047(3) -0.5313(3) -0.6341(2) 0.0373(6) Uani 1 1 d . . .
H1A H 0.3754 -0.4784 -0.5820 0.045 Uiso 1 1 calc R . .
O1W O 0.0117(3) -1.0007(3) -0.65285(19) 0.0593(6) Uani 1 1 d . . .
H1WA H 0.0339 -1.0744 -0.6342 0.071 Uiso 1 1 d R . .
H1WB H 0.0272 -0.9450 -0.6014 0.071 Uiso 1 1 d R . .
N2 N -0.8757(3) -1.6111(2) -1.31104(17) 0.0350(5) Uani 1 1 d . . .
O2 O 0.0782(2) -0.32959(19) -0.49381(17) 0.0405(5) Uani 1 1 d . . .
C2 C 0.3320(3) -0.5267(3) -0.7288(2) 0.0440(7) Uani 1 1 d . . .
H2A H 0.4191 -0.4707 -0.7403 0.053 Uiso 1 1 calc R . .
O3 O 0.1523(2) 0.17032(18) -0.47300(16) 0.0375(4) Uani 1 1 d . . .
N3 N -0.0720(3) -0.9030(3) -0.8465(2) 0.0561(8) Uani 1 1 d . . .
H3B H -0.0458 -0.9238 -0.7870 0.067 Uiso 1 1 calc R . .
C3 C 0.2291(3) -0.6058(3) -0.8068(2) 0.0424(6) Uani 1 1 d . . .
H3A H 0.2454 -0.6036 -0.8714 0.051 Uiso 1 1 calc R . .
O4 O 0.3695(2) 0.30650(18) -0.41139(17) 0.0436(5) Uani 1 1 d . . .
C4 C 0.1007(3) -0.6887(3) -0.7868(2) 0.0346(5) Uani 1 1 d . . .
N4 N -0.6569(3) -1.3384(4) -1.0065(2) 0.0711(11) Uani 1 1 d . . .
H4A H -0.7469 -1.3328 -1.0051 0.085 Uiso 1 1 calc R . .
O5 O -0.0420(3) -0.7384(3) -0.95252(16) 0.0577(6) Uani 1 1 d . . .
C5 C 0.0804(3) -0.6862(3) -0.68972(19) 0.0325(5) Uani 1 1 d . . .
H5A H -0.0064 -0.7405 -0.6765 0.039 Uiso 1 1 calc R . .
C6 C -0.0111(3) -0.7797(3) -0.8695(2) 0.0408(6) Uani 1 1 d . . .
O6 O -0.5093(3) -1.4235(5) -1.0945(2) 0.1058(15) Uani 1 1 d . . .
C7 C -0.1809(5) -1.0044(5) -0.9176(3) 0.0786(14) Uani 1 1 d . . .
H7A H -0.1305 -1.0683 -0.9442 0.094 Uiso 1 1 calc R . .
H7B H -0.2237 -0.9587 -0.9724 0.094 Uiso 1 1 calc R . .
C8 C -0.3014(5) -1.0808(4) -0.8743(4) 0.0779(13) Uani 1 1 d . . .
H8A H -0.3457 -1.0180 -0.8405 0.093 Uiso 1 1 calc R . .
H8B H -0.2628 -1.1385 -0.8265 0.093 Uiso 1 1 calc R . .
C9 C -0.4228(7) -1.1720(6) -0.9624(4) 0.103(2) Uani 1 1 d . . .
H9A H -0.4672 -1.1124 -1.0060 0.124 Uiso 1 1 calc R . .
H9B H -0.3739 -1.2249 -1.0010 0.124 Uiso 1 1 calc R . .
C10 C -0.5354(5) -1.2610(7) -0.9287(4) 0.0963(19) Uani 1 1 d . . .
H10A H -0.5769 -1.2082 -0.8847 0.116 Uiso 1 1 calc R . .
H10B H -0.4911 -1.3251 -0.8898 0.116 Uiso 1 1 calc R . .
C11 C -0.6332(4) -1.4179(5) -1.0799(3) 0.0656(11) Uani 1 1 d . . .
C12 C -0.7696(3) -1.5058(3) -1.1458(2) 0.0422(6) Uani 1 1 d . . .
C13 C -0.8961(4) -1.5687(4) -1.1130(2) 0.0471(7) Uani 1 1 d . . .
H13A H -0.9038 -1.5534 -1.0471 0.056 Uiso 1 1 calc R . .
C14 C -1.0106(4) -1.6549(4) -1.1805(3) 0.0556(9) Uani 1 1 d . . .
H14A H -1.0958 -1.7008 -1.1601 0.067 Uiso 1 1 calc R . .
C15 C -0.9978(4) -1.6723(3) -1.2778(2) 0.0454(7) Uani 1 1 d . . .
H15A H -1.0769 -1.7289 -1.3227 0.054 Uiso 1 1 calc R . .
C16 C -0.7635(3) -1.5323(3) -1.2444(2) 0.0392(6) Uani 1 1 d . . .
H16A H -0.6763 -1.4930 -1.2654 0.047 Uiso 1 1 calc R . .
C17 C 0.2097(3) -0.3218(2) -0.45101(17) 0.0257(4) Uani 1 1 d . . .
C18 C 0.3095(3) -0.1821(2) -0.41739(19) 0.0269(5) Uani 1 1 d . . .
C19 C 0.4494(3) -0.1675(2) -0.3566(2) 0.0359(6) Uani 1 1 d . . .
H19A H 0.4828 -0.2453 -0.3390 0.043 Uiso 1 1 calc R . .
C20 C 0.5409(3) -0.0382(3) -0.3214(3) 0.0417(7) Uani 1 1 d . . .
C21 C 0.6877(4) -0.0235(4) -0.2495(4) 0.0704(13) Uani 1 1 d . . .
H21A H 0.7413 0.0707 -0.2403 0.106 Uiso 1 1 calc R . .
H21B H 0.7461 -0.0789 -0.2757 0.106 Uiso 1 1 calc R . .
H21C H 0.6692 -0.0531 -0.1868 0.106 Uiso 1 1 calc R . .
C22 C 0.4900(3) 0.0764(3) -0.3513(2) 0.0369(6) Uani 1 1 d . . .
H22A H 0.5509 0.1631 -0.3306 0.044 Uiso 1 1 calc R . .
C23 C 0.3500(3) 0.0640(2) -0.4113(2) 0.0305(5) Uani 1 1 d . . .
C24 C 0.2907(3) 0.1886(2) -0.4338(2) 0.0312(5) Uani 1 1 d . . .
C25 C 0.2596(3) -0.0661(2) -0.4437(2) 0.0303(5) Uani 1 1 d . . .
H25A H 0.1653 -0.0751 -0.4831 0.036 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0265(17) . ?
Co1 O2 2.0284(19) 2_544 ?
Co1 O3 2.1130(18) 1_545 ?
Co1 N1 2.143(2) . ?
Co1 N2 2.154(2) 1_666 ?
Co1 O4 2.352(2) 1_545 ?
N1 C5 1.338(3) . ?
N1 C1 1.346(3) . ?
O1 C17 1.253(3) . ?
C1 C2 1.375(4) . ?
N2 C16 1.333(3) . ?
N2 C15 1.346(4) . ?
N2 Co1 2.154(2) 1_444 ?
O2 C17 1.245(3) . ?
O2 Co1 2.0285(19) 2_544 ?
C2 C3 1.381(4) . ?
O3 C24 1.276(3) . ?
O3 Co1 2.1129(18) 1_565 ?
N3 C6 1.327(4) . ?
N3 C7 1.453(4) . ?
C3 C4 1.388(4) . ?
O4 C24 1.242(3) . ?
O4 Co1 2.352(2) 1_565 ?
C4 C5 1.383(4) . ?
C4 C6 1.504(4) . ?
N4 C11 1.335(5) . ?
N4 C10 1.456(5) . ?
O5 C6 1.240(4) . ?
O6 C11 1.225(5) . ?
C7 C8 1.462(6) . ?
C8 C9 1.588(6) . ?
C9 C10 1.394(7) . ?
C11 C12 1.494(4) . ?
C12 C13 1.382(4) . ?
C12 C16 1.382(4) . ?
C13 C14 1.381(5) . ?
C14 C15 1.371(5) . ?
C17 C18 1.504(3) . ?
C18 C25 1.386(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.398(3) . ?
C20 C22 1.390(4) . ?
C20 C21 1.510(4) . ?
C22 C23 1.388(4) . ?
C23 C25 1.394(3) . ?
C23 C24 1.499(3) . ?

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 O2 122.19(8) . 2_544 ?
O1 Co1 O3 147.51(8) . 1_545 ?
O2 Co1 O3 90.30(8) 2_544 1_545 ?
O1 Co1 N1 88.42(8) . . ?
O2 Co1 N1 93.08(9) 2_544 . ?
O3 Co1 N1 90.25(8) 1_545 . ?
O1 Co1 N2 86.44(8) . 1_666 ?
O2 Co1 N2 89.00(9) 2_544 1_666 ?
O3 Co1 N2 94.50(9) 1_545 1_666 ?
N1 Co1 N2 174.80(8) . 1_666 ?
O1 Co1 O4 89.46(7) . 1_545 ?
O2 Co1 O4 147.88(7) 2_544 1_545 ?
O3 Co1 O4 58.19(7) 1_545 1_545 ?
N1 Co1 O4 93.16(9) . 1_545 ?
N2 Co1 O4 87.58(9) 1_666 1_545 ?
C5 N1 C1 117.8(2) . . ?
C5 N1 Co1 121.27(17) . . ?
C1 N1 Co1 120.81(18) . . ?
C17 O1 Co1 123.81(16) . . ?
N1 C1 C2 122.4(3) . . ?
C16 N2 C15 117.1(3) . . ?
C16 N2 Co1 117.40(19) . 1_444 ?
C15 N2 Co1 125.4(2) . 1_444 ?
C17 O2 Co1 164.22(19) . 2_544 ?
C1 C2 C3 119.5(3) . . ?
C24 O3 Co1 95.84(14) . 1_565 ?
C6 N3 C7 122.9(3) . . ?
C2 C3 C4 118.7(3) . . ?
C24 O4 Co1 85.76(16) . 1_565 ?
C5 C4 C3 118.4(3) . . ?
C5 C4 C6 121.6(2) . . ?
C3 C4 C6 120.0(3) . . ?
C11 N4 C10 122.2(3) . . ?
N1 C5 C4 123.2(2) . . ?
O5 C6 N3 124.0(3) . . ?
O5 C6 C4 120.5(3) . . ?
N3 C6 C4 115.5(3) . . ?
N3 C7 C8 113.1(4) . . ?
C7 C8 C9 107.6(4) . . ?
C10 C9 C8 112.6(5) . . ?
C9 C10 N4 115.0(5) . . ?
O6 C11 N4 124.4(3) . . ?
O6 C11 C12 119.7(3) . . ?
N4 C11 C12 116.0(3) . . ?
C13 C12 C16 118.6(3) . . ?
C13 C12 C11 124.1(3) . . ?
C16 C12 C11 117.1(3) . . ?
C14 C13 C12 118.3(3) . . ?
C15 C14 C13 119.5(3) . . ?
N2 C15 C14 122.9(3) . . ?
N2 C16 C12 123.6(3) . . ?
O2 C17 O1 124.4(2) . . ?
O2 C17 C18 118.3(2) . . ?
O1 C17 C18 117.2(2) . . ?
C25 C18 C19 119.3(2) . . ?
C25 C18 C17 119.9(2) . . ?
C19 C18 C17 120.7(2) . . ?
C18 C19 C20 121.3(2) . . ?
C22 C20 C19 118.1(2) . . ?
C22 C20 C21 121.0(3) . . ?
C19 C20 C21 120.8(3) . . ?
C23 C22 C20 121.4(2) . . ?
C22 C23 C25 119.3(2) . . ?
C22 C23 C24 120.5(2) . . ?
C25 C23 C24 119.9(2) . . ?
O4 C24 O3 120.1(2) . . ?
O4 C24 C23 122.2(2) . . ?
O3 C24 C23 117.6(2) . . ?
C18 C25 C23 120.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        29.77
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.620
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_Co_MOF_NH2
_database_code_depnum_ccdc_archive 'CCDC 2361273'
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H20 Co N3 O8'
_chemical_formula_weight         441.28

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4021(13)
_cell_length_b                   9.9042(15)
_cell_length_c                   10.8986(16)
_cell_angle_alpha                82.684(4)
_cell_angle_beta                 84.928(4)
_cell_angle_gamma                79.377(4)
_cell_volume                     882.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    19296
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.31

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19255
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         28.31
_reflns_number_total             4368
_reflns_number_gt                4163
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0597P)²+1.0009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4368
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.31266(3) 0.18696(2) 0.14923(2) 0.01989(9) Uani 1 1 d . . .
O1W O 1.56543(17) 0.13636(16) 0.11117(16) 0.0316(3) Uani 1 1 d . . .
H1WA H 1.6316 0.1434 0.0480 0.038 Uiso 1 1 d R . .
H1WB H 1.5997 0.0612 0.1553 0.038 Uiso 1 1 d R . .
O1 O 1.1281(2) 0.06243(15) 0.18571(16) 0.0330(3) Uani 1 1 d . . .
N1 N 1.3525(2) 0.17152(18) 0.34322(16) 0.0264(3) Uani 1 1 d . . .
C1 C 1.2742(3) 0.0974(3) 0.4327(2) 0.0395(5) Uani 1 1 d . . .
H1A H 1.2009 0.0468 0.4099 0.047 Uiso 1 1 calc R . .
O2 O 1.3541(2) -0.06404(18) 0.12132(17) 0.0369(4) Uani 1 1 d . . .
C2 C 1.2979(4) 0.0933(3) 0.5572(2) 0.0501(7) Uani 1 1 d . . .
H2A H 1.2415 0.0409 0.6166 0.060 Uiso 1 1 calc R . .
N2 N 1.7392(4) 0.3336(5) 0.4679(3) 0.0890(12) Uani 1 1 d . . .
H2B H 1.7749 0.2747 0.4160 0.107 Uiso 1 1 calc R A 1
O2W O 0.8087(2) 0.2308(3) 0.2121(2) 0.0550(5) Uani 1 1 d . . .
H2WA H 0.8896 0.1662 0.2242 0.066 Uiso 1 1 d R . .
H2WB H 0.8450 0.3033 0.1813 0.066 Uiso 1 1 d R . .
N3 N 0.70740(19) -0.21030(17) 0.05731(16) 0.0229(3) Uani 1 1 d . . .
H3B H 0.6575 -0.1262 0.0450 0.028 Uiso 1 1 calc R . .
H3C H 0.6597 -0.2771 0.0463 0.028 Uiso 1 1 calc R . .
O3 O 1.34888(18) -0.58633(15) 0.12706(16) 0.0315(3) Uani 1 1 d . . .
C3 C 1.4056(4) 0.1674(3) 0.5919(2) 0.0473(6) Uani 1 1 d . B .
H3A H 1.4222 0.1667 0.6753 0.057 Uiso 1 1 calc R . .
O3W O 1.3796(2) 0.4866(2) 0.8282(2) 0.0543(5) Uani 1 1 d . . .
H3WA H 1.4737 0.4781 0.7912 0.065 Uiso 1 1 d R . .
H3WB H 1.3418 0.4139 0.8222 0.065 Uiso 1 1 d R . .
O4 O 1.11127(19) -0.64701(14) 0.16736(15) 0.0307(3) Uani 1 1 d . . .
C4 C 1.4895(3) 0.2434(3) 0.5013(2) 0.0357(5) Uani 1 1 d . . .
O5 O 1.5711(4) 0.3882(4) 0.6318(2) 0.0892(10) Uani 1 1 d . . .
C5 C 1.4582(3) 0.2425(2) 0.3786(2) 0.0292(4) Uani 1 1 d . B .
H5A H 1.5137 0.2940 0.3176 0.035 Uiso 1 1 calc R . .
C6 C 1.6044(4) 0.3281(4) 0.5383(3) 0.0563(8) Uani 1 1 d . B .
C7 C 1.8318(11) 0.4553(10) 0.4848(11) 0.101(3) Uani 0.567(5) 1 d P B 1
H7A H 1.7442 0.5342 0.4773 0.122 Uiso 0.567(5) 1 calc PR B 1
H7B H 1.8478 0.4380 0.5728 0.122 Uiso 0.567(5) 1 calc PR B 1
C7' C 1.9062(13) 0.3444(13) 0.5089(15) 0.101(3) Uani 0.433(5) 1 d P B 2
H7'A H 1.9042 0.2887 0.5888 0.122 Uiso 0.433(5) 1 calc PR B 2
H7'B H 1.9751 0.2840 0.4549 0.122 Uiso 0.433(5) 1 calc PR B 2
C8 C 1.9124(8) 0.4930(8) 0.4584(9) 0.082(2) Uani 0.567(5) 1 d P . 1
H8A H 1.8667 0.5873 0.4279 0.099 Uiso 0.567(5) 1 calc PR B 1
H8B H 1.9578 0.4484 0.3857 0.099 Uiso 0.567(5) 1 calc PR B 1
C8' C 1.9856(10) 0.4055(10) 0.5239(12) 0.082(2) Uani 0.433(5) 1 d P . 2
H8'A H 2.0897 0.3529 0.4981 0.099 Uiso 0.433(5) 1 calc PR B 2
H8'B H 1.9837 0.3972 0.6137 0.099 Uiso 0.433(5) 1 calc PR B 2
C9 C 1.2045(3) -0.04932(19) 0.14964(18) 0.0240(4) Uani 1 1 d . . .
C10 C 1.1150(2) -0.16340(18) 0.13614(17) 0.0202(3) Uani 1 1 d . . .
C11 C 1.1992(2) -0.29901(18) 0.14099(18) 0.0219(3) Uani 1 1 d . . .
H11A H 1.3103 -0.3181 0.1503 0.026 Uiso 1 1 calc R . .
C12 C 1.1148(2) -0.40557(18) 0.13169(17) 0.0206(3) Uani 1 1 d . . .
C13 C 1.1972(2) -0.55416(18) 0.14361(18) 0.0227(4) Uani 1 1 d . . .
C14 C 0.9513(2) -0.37551(18) 0.10935(17) 0.0215(3) Uani 1 1 d . . .
H14A H 0.8957 -0.4471 0.1031 0.026 Uiso 1 1 calc R . .
C15 C 0.8693(2) -0.23890(18) 0.09614(16) 0.0199(3) Uani 1 1 d . . .
C16 C 0.9497(2) -0.13334(18) 0.11480(17) 0.0209(3) Uani 1 1 d . . .
H16A H 0.8939 -0.0429 0.1131 0.025 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1W 2.1068(15) . ?
Co1 O1 2.1341(16) . ?
Co1 O4 2.1458(15) 1_565 ?
Co1 N1 2.1516(18) . ?
Co1 N3 2.2514(17) 2_755 ?
Co1 O3 2.3007(15) 1_565 ?
O1 C9 1.263(2) . ?
N1 C5 1.339(3) . ?
N1 C1 1.344(3) . ?
C1 C2 1.384(4) . ?
O2 C9 1.254(3) . ?
C2 C3 1.370(4) . ?
N2 C6 1.316(5) . ?
N2 C7' 1.536(10) . ?
N2 C7 1.588(8) . ?
N3 C15 1.428(2) . ?
N3 Co1 2.2515(17) 2_755 ?
O3 C13 1.258(3) . ?
O3 Co1 2.3006(15) 1_545 ?
C3 C4 1.387(4) . ?
O4 C13 1.259(2) . ?
O4 Co1 2.1457(15) 1_545 ?
C4 C5 1.387(3) . ?
C4 C6 1.501(4) . ?
O5 C6 1.230(4) . ?
C7 C8 0.844(10) . ?
C7' C8' 1.016(12) . ?
C8 C8 1.831(16) 2_966 ?
C8' C8' 1.93(2) 2_966 ?
C9 C10 1.497(2) . ?
C10 C11 1.395(2) . ?
C10 C16 1.399(3) . ?
C11 C12 1.394(2) . ?
C12 C14 1.387(3) . ?
C12 C13 1.501(2) . ?
C14 C15 1.396(2) . ?
C15 C16 1.389(2) . ?

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
O1W Co1 O1 131.99(6) . . ?
O1W Co1 O4 144.93(6) . 1_565 ?
O1 Co1 O4 83.05(6) . 1_565 ?
O1W Co1 N1 89.01(7) . . ?
O1 Co1 N1 91.76(7) . . ?
O4 Co1 N1 91.53(6) 1_565 . ?
O1W Co1 N3 86.60(6) . 2_755 ?
O1 Co1 N3 93.32(6) . 2_755 ?
O4 Co1 N3 90.40(6) 1_565 2_755 ?
N1 Co1 N3 174.75(6) . 2_755 ?
O1W Co1 O3 86.30(6) . 1_565 ?
O1 Co1 O3 141.69(6) . 1_565 ?
O4 Co1 O3 58.64(6) 1_565 1_565 ?
N1 Co1 O3 89.58(6) . 1_565 ?
N3 Co1 O3 87.26(6) 2_755 1_565 ?
C9 O1 Co1 99.95(13) . . ?
C5 N1 C1 117.3(2) . . ?
C5 N1 Co1 118.69(14) . . ?
C1 N1 Co1 123.96(16) . . ?
N1 C1 C2 122.7(2) . . ?
C3 C2 C1 119.2(2) . . ?
C6 N2 C7' 127.5(6) . . ?
C6 N2 C7 116.0(5) . . ?
C7' N2 C7 44.0(6) . . ?
C15 N3 Co1 115.10(12) . 2_755 ?
C13 O3 Co1 86.99(11) . 1_545 ?
C2 C3 C4 119.2(2) . . ?
C13 O4 Co1 94.07(12) . 1_545 ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C6 119.7(2) . . ?
C5 C4 C6 122.2(2) . . ?
N1 C5 C4 123.5(2) . . ?
O5 C6 N2 122.7(3) . . ?
O5 C6 C4 119.8(3) . . ?
N2 C6 C4 117.5(3) . . ?
C8 C7 N2 144.0(11) . . ?
C8' C7' N2 148.3(14) . . ?
C7 C8 C8 128.5(15) . 2_966 ?
C7' C8' C8' 137.1(17) . 2_966 ?
O2 C9 O1 120.58(18) . . ?
O2 C9 C10 119.56(18) . . ?
O1 C9 C10 119.82(18) . . ?
C11 C10 C16 120.51(16) . . ?
C11 C10 C9 119.31(17) . . ?
C16 C10 C9 120.15(16) . . ?
C12 C11 C10 119.23(17) . . ?
C14 C12 C11 120.08(16) . . ?
C14 C12 C13 118.39(16) . . ?
C11 C12 C13 121.53(16) . . ?
O3 C13 O4 120.17(17) . . ?
O3 C13 C12 121.03(17) . . ?
O4 C13 C12 118.77(17) . . ?
C12 C14 C15 120.68(16) . . ?
C16 C15 C14 119.34(16) . . ?
C16 C15 N3 121.44(16) . . ?
C14 C15 N3 119.13(16) . . ?
C15 C16 C10 119.83(16) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_Co_MOF_OH
_database_code_depnum_ccdc_archive 'CCDC 2361271'
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H66 Co2 N8 O25'
_chemical_formula_weight         1272.95

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0267(6)
_cell_length_b                   11.4547(7)
_cell_length_c                   14.3490(8)
_cell_angle_alpha                78.351(2)
_cell_angle_beta                 79.389(2)
_cell_angle_gamma                65.627(2)
_cell_volume                     1460.81(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    30658
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.36

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PINK
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30647
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.36
_reflns_number_total             6554
_reflns_number_gt                4001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6554
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1516
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.59669(5) 0.07575(5) 0.06642(4) 0.02793(18) Uani 1 1 d . . .
O1 O 0.6407(3) 0.1863(3) 0.1705(2) 0.0447(8) Uani 1 1 d . . .
N1 N 0.5432(4) 0.2429(3) -0.0411(2) 0.0349(8) Uani 1 1 d . . .
C1 C 0.4420(5) 0.3579(4) -0.0212(3) 0.0461(11) Uani 1 1 d . . .
H1A H 0.3916 0.3639 0.0401 0.055 Uiso 1 1 calc R . .
O1W O 0.9457(4) 0.1723(4) -0.1241(3) 0.0705(11) Uani 1 1 d . . .
H1WA H 1.0290 0.1104 -0.1176 0.085 Uiso 1 1 d R . .
H1WB H 0.8908 0.1697 -0.0717 0.085 Uiso 1 1 d R . .
O2 O 0.8087(3) 0.0744(3) 0.0679(2) 0.0475(8) Uani 1 1 d . . .
N2 N 0.6354(4) -0.0887(3) 0.1768(2) 0.0381(8) Uani 1 1 d . . .
C2 C 0.4094(6) 0.4679(5) -0.0880(4) 0.0606(14) Uani 1 1 d . . .
H2A H 0.3388 0.5465 -0.0715 0.073 Uiso 1 1 calc R . .
O2W O 0.6588(4) 0.4192(4) 0.4239(2) 0.0686(11) Uani 1 1 d . . .
H2WA H 0.6162 0.4476 0.3732 0.082 Uiso 1 1 d R . .
H2WB H 0.6360 0.3567 0.4536 0.082 Uiso 1 1 d R . .
O3 O 0.3826(3) 0.1445(3) 0.1244(2) 0.0383(7) Uani 1 1 d . . .
N3 N 0.8080(4) 0.2466(4) -0.3033(3) 0.0557(11) Uani 1 1 d . . .
H3B H 0.8434 0.2024 -0.2511 0.067 Uiso 1 1 calc R . .
C3 C 0.4821(6) 0.4607(5) -0.1791(4) 0.0551(13) Uani 1 1 d . . .
H3A H 0.4612 0.5338 -0.2253 0.066 Uiso 1 1 calc R . .
O3W O 1.5941(5) -0.2400(5) -0.3254(3) 0.0942(14) Uani 1 1 d . . .
H3WA H 1.5663 -0.2484 -0.3753 0.113 Uiso 1 1 d R . .
H3WB H 1.5217 -0.2269 -0.2817 0.113 Uiso 1 1 d R . .
O4 O 0.6783(3) -0.0440(3) -0.0335(2) 0.0455(8) Uani 1 1 d . . .
C4 C 0.5872(5) 0.3422(5) -0.2007(3) 0.0422(11) Uani 1 1 d . . .
N4 N 1.3766(5) -0.0416(6) -0.5565(3) 0.0832(17) Uani 1 1 d . . .
H4A H 1.3593 0.0186 -0.6049 0.100 Uiso 1 1 calc R . .
O4W O 0.1347(6) 0.5671(5) 0.1098(4) 0.131(2) Uani 1 1 d . . .
H4WA H 0.1169 0.6461 0.1108 0.158 Uiso 1 1 d R . .
H4WB H 0.1617 0.5252 0.1637 0.158 Uiso 1 1 d R . .
O5 O 0.9299(3) 0.3417(3) 0.3442(2) 0.0535(9) Uani 1 1 d . . .
H5B H 0.8681 0.3229 0.3869 0.064 Uiso 1 1 d R . .
C5 C 0.6127(4) 0.2375(4) -0.1301(3) 0.0362(9) Uani 1 1 d . . .
H5A H 0.6827 0.1579 -0.1450 0.043 Uiso 1 1 calc R . .
O5W O 1.1451(8) 0.4712(5) 0.3096(6) 0.167(3) Uani 1 1 d . . .
H5WA H 1.1332 0.4397 0.3680 0.201 Uiso 1 1 d R . .
H5WB H 1.1799 0.5281 0.3075 0.201 Uiso 1 1 d R . .
O6 O 0.6084(4) 0.3931(4) -0.3704(2) 0.0757(13) Uani 1 1 d . . .
C6 C 0.6696(5) 0.3300(5) -0.2987(3) 0.0480(12) Uani 1 1 d . . .
O6W O 0.0000 0.5000 0.0000 0.296(9) Uani 1 2 d S . .
H6WA H -0.0626 0.5757 -0.0025 0.355 Uiso 1 1 d R . .
C7 C 0.9039(6) 0.2266(6) -0.3943(4) 0.0734(18) Uani 1 1 d . . .
H7A H 0.8532 0.2137 -0.4403 0.088 Uiso 1 1 calc R . .
H7B H 0.9245 0.3033 -0.4195 0.088 Uiso 1 1 calc R . .
O7 O 1.5171(7) -0.2388(5) -0.4980(3) 0.117(2) Uani 1 1 d . . .
C8 C 1.0433(7) 0.1143(7) -0.3823(4) 0.086(2) Uani 1 1 d . . .
H8A H 1.0224 0.0375 -0.3582 0.104 Uiso 1 1 calc R . .
H8B H 1.0926 0.1265 -0.3351 0.104 Uiso 1 1 calc R . .
C9 C 1.1474(7) 0.0931(7) -0.4768(4) 0.097(3) Uani 1 1 d . . .
H9A H 1.0969 0.0837 -0.5246 0.116 Uiso 1 1 calc R . .
H9B H 1.1705 0.1690 -0.4999 0.116 Uiso 1 1 calc R . .
C10 C 1.2810(7) -0.0180(8) -0.4661(4) 0.092(2) Uani 1 1 d . . .
H10A H 1.2577 -0.0932 -0.4400 0.111 Uiso 1 1 calc R . .
H10B H 1.3338 -0.0066 -0.4206 0.111 Uiso 1 1 calc R . .
C11 C 1.4883(7) -0.1530(6) -0.5653(4) 0.0632(15) Uani 1 1 d . . .
C12 C 0.5558(5) -0.0720(4) 0.2624(3) 0.0418(10) Uani 1 1 d . . .
H12A H 0.4840 0.0097 0.2707 0.050 Uiso 1 1 calc R . .
C13 C 0.5751(6) -0.1705(5) 0.3393(3) 0.0525(13) Uani 1 1 d . . .
C14 C 0.6831(7) -0.2906(6) 0.3265(4) 0.0717(17) Uani 1 1 d . . .
H14A H 0.7009 -0.3584 0.3769 0.086 Uiso 1 1 calc R . .
C15 C 0.7642(7) -0.3092(6) 0.2384(4) 0.0739(18) Uani 1 1 d . . .
H15A H 0.8366 -0.3900 0.2284 0.089 Uiso 1 1 calc R . .
C16 C 0.7371(5) -0.2071(5) 0.1655(4) 0.0508(12) Uani 1 1 d . . .
H16A H 0.7916 -0.2207 0.1059 0.061 Uiso 1 1 calc R . .
C17 C 0.7712(4) 0.1438(4) 0.1341(3) 0.0317(9) Uani 1 1 d . . .
C18 C 0.8875(4) 0.1739(4) 0.1659(3) 0.0277(8) Uani 1 1 d . . .
C19 C 0.8526(4) 0.2436(4) 0.2417(3) 0.0312(9) Uani 1 1 d . . .
H19A H 0.7574 0.2718 0.2731 0.037 Uiso 1 1 calc R . .
C20 C 0.9596(4) 0.2713(4) 0.2710(3) 0.0337(9) Uani 1 1 d . . .
C21 C 1.1030(4) 0.2272(4) 0.2248(3) 0.0324(9) Uani 1 1 d . . .
H21A H 1.1756 0.2436 0.2453 0.039 Uiso 1 1 calc R . .
C22 C 1.1370(4) 0.1585(4) 0.1482(3) 0.0257(8) Uani 1 1 d . . .
C23 C 1.0301(4) 0.1319(4) 0.1188(3) 0.0284(8) Uani 1 1 d . . .
H23A H 1.0534 0.0859 0.0675 0.034 Uiso 1 1 calc R . .
C24 C 0.2911(4) 0.1117(4) 0.0986(3) 0.0271(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.011(3) . ?
Co1 O3 2.032(3) . ?
Co1 O2 2.123(3) . ?
Co1 N1 2.144(3) . ?
Co1 N2 2.151(3) . ?
Co1 O1 2.344(3) . ?
O1 C17 1.244(5) . ?
N1 C5 1.337(5) . ?
N1 C1 1.338(5) . ?
C1 C2 1.379(7) . ?
O2 C17 1.266(5) . ?
N2 C12 1.338(5) . ?
N2 C16 1.339(6) . ?
C2 C3 1.375(7) . ?
O3 C24 1.258(4) . ?
N3 C6 1.319(6) . ?
N3 C7 1.469(6) . ?
C3 C4 1.385(6) . ?
O4 C24 1.249(4) 2_655 ?
C4 C5 1.373(6) . ?
C4 C6 1.496(6) . ?
N4 C11 1.317(8) . ?
N4 C10 1.465(6) . ?
O5 C20 1.368(5) . ?
O6 C6 1.234(5) . ?
C7 C8 1.467(8) . ?
O7 C11 1.210(7) . ?
C8 C9 1.546(7) . ?
C9 C10 1.424(9) . ?
C11 C13 1.483(7) 1_654 ?
C12 C13 1.387(6) . ?
C13 C14 1.378(8) . ?
C13 C11 1.483(7) 1_456 ?
C14 C15 1.375(8) . ?
C15 C16 1.373(7) . ?
C17 C18 1.509(5) . ?
C18 C19 1.387(5) . ?
C18 C23 1.394(5) . ?
C19 C20 1.389(5) . ?
C20 C21 1.395(5) . ?
C21 C22 1.391(5) . ?
C22 C23 1.381(5) . ?
C22 C24 1.498(5) 1_655 ?
C24 O4 1.249(4) 2_655 ?
C24 C22 1.498(5) 1_455 ?

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
O4 Co1 O3 124.47(12) . . ?
O4 Co1 O2 90.50(12) . . ?
O3 Co1 O2 145.02(12) . . ?
O4 Co1 N1 91.60(13) . . ?
O3 Co1 N1 88.55(12) . . ?
O2 Co1 N1 91.43(13) . . ?
O4 Co1 N2 89.76(13) . . ?
O3 Co1 N2 87.84(13) . . ?
O2 Co1 N2 92.00(13) . . ?
N1 Co1 N2 176.30(13) . . ?
O4 Co1 O1 148.33(11) . . ?
O3 Co1 O1 87.11(10) . . ?
O2 Co1 O1 57.92(10) . . ?
N1 Co1 O1 91.58(12) . . ?
N2 Co1 O1 89.07(12) . . ?
C17 O1 Co1 86.3(2) . . ?
C5 N1 C1 117.2(4) . . ?
C5 N1 Co1 121.4(3) . . ?
C1 N1 Co1 121.4(3) . . ?
N1 C1 C2 122.6(4) . . ?
C17 O2 Co1 96.0(2) . . ?
C12 N2 C16 117.8(4) . . ?
C12 N2 Co1 118.5(3) . . ?
C16 N2 Co1 123.7(3) . . ?
C3 C2 C1 119.5(4) . . ?
C24 O3 Co1 120.2(2) . . ?
C6 N3 C7 122.4(4) . . ?
C2 C3 C4 118.5(4) . . ?
C24 O4 Co1 171.1(3) 2_655 . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C6 121.4(4) . . ?
C3 C4 C6 120.3(4) . . ?
C11 N4 C10 121.3(5) . . ?
N1 C5 C4 124.0(4) . . ?
O6 C6 N3 122.9(4) . . ?
O6 C6 C4 120.9(4) . . ?
N3 C6 C4 116.2(4) . . ?
C8 C7 N3 111.7(4) . . ?
C7 C8 C9 112.6(5) . . ?
C10 C9 C8 112.8(5) . . ?
C9 C10 N4 112.8(5) . . ?
O7 C11 N4 120.9(6) . . ?
O7 C11 C13 121.4(6) . 1_654 ?
N4 C11 C13 117.6(5) . 1_654 ?
N2 C12 C13 123.2(4) . . ?
C14 C13 C12 117.8(5) . . ?
C14 C13 C11 118.4(5) . 1_456 ?
C12 C13 C11 123.8(5) . 1_456 ?
C15 C14 C13 119.4(5) . . ?
C16 C15 C14 119.2(5) . . ?
N2 C16 C15 122.6(5) . . ?
O1 C17 O2 119.8(3) . . ?
O1 C17 C18 121.8(4) . . ?
O2 C17 C18 118.5(3) . . ?
C19 C18 C23 119.9(3) . . ?
C19 C18 C17 120.2(3) . . ?
C23 C18 C17 119.9(3) . . ?
C18 C19 C20 120.2(3) . . ?
O5 C20 C19 122.3(3) . . ?
O5 C20 C21 117.8(3) . . ?
C19 C20 C21 119.8(3) . . ?
C22 C21 C20 119.8(3) . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 C24 120.2(3) . 1_655 ?
C21 C22 C24 119.5(3) . 1_655 ?
C22 C23 C18 120.0(3) . . ?
O4 C24 O3 123.4(3) 2_655 . ?
O4 C24 C22 118.7(3) 2_655 1_455 ?
O3 C24 C22 117.9(3) . 1_455 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.36
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_Co_MOF_SO3
_database_code_depnum_ccdc_archive 'CCDC 2361272'
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H84 Co3 N12 O32 S2'
_chemical_formula_weight         1774.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.918(2)
_cell_length_b                   14.271(3)
_cell_length_c                   16.111(4)
_cell_angle_alpha                87.535(8)
_cell_angle_beta                 85.703(7)
_cell_angle_gamma                74.767(7)
_cell_volume                     1972.3(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    40656
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.35

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             921
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40533
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         28.35
_reflns_number_total             9791
_reflns_number_gt                8357
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1113P)²+2.4520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9791
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1826
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.77715(4) 0.36250(2) -0.17393(2) 0.02648(12) Uani 1 1 d . . .
O1 O 0.5864(2) -0.11177(14) 0.58092(12) 0.0348(4) Uani 1 1 d . . .
N1 N -0.5816(3) 0.42289(17) -0.15639(14) 0.0303(5) Uani 1 1 d . . .
C1 C -0.5331(3) 0.4841(2) -0.21104(17) 0.0334(6) Uani 1 1 d . . .
H1A H -0.5897 0.5055 -0.2575 0.040 Uiso 1 1 calc R . .
O1W O -0.7070(2) 0.33490(17) -0.29932(13) 0.0403(5) Uani 1 1 d . . .
H1WA H -0.7584 0.3067 -0.3275 0.048 Uiso 1 1 d R . .
H1WB H -0.6305 0.3435 -0.3306 0.048 Uiso 1 1 d R . .
Co2 Co 0.5000 0.0000 0.5000 0.02597(13) Uani 1 2 d S . .
O2 O 0.7259(3) -0.23605(17) 0.50615(14) 0.0525(6) Uani 1 1 d . . .
N2 N 0.3026(3) -0.06014(17) 0.48681(15) 0.0317(5) Uani 1 1 d . . .
C2 C -0.4034(4) 0.5167(2) -0.20135(19) 0.0390(6) Uani 1 1 d . . .
H2A H -0.3731 0.5586 -0.2410 0.047 Uiso 1 1 calc R . .
O2W O -0.8494(3) 0.39118(18) -0.04888(13) 0.0431(5) Uani 1 1 d . . .
H2WA H -0.8658 0.3646 -0.0021 0.052 Uiso 1 1 d R . .
H2WB H -0.8499 0.4496 -0.0403 0.052 Uiso 1 1 d R . .
S3 S 0.64955(9) -0.18415(6) 0.89765(4) 0.03980(18) Uani 1 1 d . . .
O3 O -0.9198(2) 0.49703(14) -0.20348(13) 0.0380(5) Uani 1 1 d . . .
N3 N -0.3299(3) 0.33503(19) 0.05684(16) 0.0398(6) Uani 1 1 d . . .
H3B H -0.4164 0.3221 0.0484 0.048 Uiso 1 1 calc R . .
C3 C -0.3186(3) 0.4867(2) -0.13223(19) 0.0352(6) Uani 1 1 d . . .
H3A H -0.2300 0.5075 -0.1250 0.042 Uiso 1 1 calc R . .
O3W O -0.6368(3) 0.22589(17) -0.13523(18) 0.0529(6) Uani 1 1 d . . .
H3WA H -0.6046 0.2068 -0.0875 0.064 Uiso 1 1 d R . .
H3WB H -0.6785 0.1839 -0.1525 0.064 Uiso 1 1 d R . .
O4 O -0.8581(3) 0.52283(19) -0.33738(15) 0.0548(6) Uani 1 1 d . . .
C4 C -0.3680(3) 0.42497(18) -0.07373(16) 0.0273(5) Uani 1 1 d . . .
N4 N 0.0816(3) -0.00268(19) 0.26257(16) 0.0371(5) Uani 1 1 d . . .
H4A H 0.1779 -0.0040 0.2658 0.044 Uiso 1 1 calc R . .
O4W O 0.6136(2) -0.08569(14) 0.39549(12) 0.0348(4) Uani 1 1 d . . .
H4WA H 0.6969 -0.0725 0.3757 0.042 Uiso 1 1 d R . .
H4WB H 0.6415 -0.1407 0.4202 0.042 Uiso 1 1 d R . .
O5 O 0.5838(5) -0.2524(3) 0.94461(19) 0.0830(11) Uani 1 1 d . . .
N5 N -0.9669(3) 0.29724(17) -0.18762(15) 0.0323(5) Uani 1 1 d . . .
C5 C -0.4996(3) 0.3951(2) -0.08886(17) 0.0318(5) Uani 1 1 d . . .
H5A H -0.5327 0.3534 -0.0500 0.038 Uiso 1 1 calc R . .
O5W O 0.9533(3) -0.4037(2) 0.45323(18) 0.0624(7) Uani 1 1 d . . .
H5WA H 0.8771 -0.3559 0.4669 0.075 Uiso 1 1 d R . .
H5WB H 0.8902 -0.3853 0.4151 0.075 Uiso 1 1 d R . .
C6 C -0.2758(3) 0.3912(2) 0.00116(17) 0.0304(5) Uani 1 1 d . . .
O6 O 0.7717(4) -0.1637(3) 0.9397(2) 0.0872(12) Uani 1 1 d . . .
N6 N -1.2390(3) 0.3611(2) -0.39954(17) 0.0433(6) Uani 1 1 d . . .
H6A H -1.1544 0.3789 -0.3973 0.052 Uiso 1 1 calc R . .
O6W O 0.5481(5) 0.0635(2) 0.7624(2) 0.0822(10) Uani 1 1 d . . .
H6WA H 0.5270 0.0192 0.7945 0.099 Uiso 1 1 d R . .
H6WB H 0.5048 0.0669 0.7168 0.099 Uiso 1 1 d R . .
O7 O 0.5320(5) -0.0988(3) 0.87480(19) 0.0995(15) Uani 1 1 d . . .
C7 C -0.2516(4) 0.2938(2) 0.1316(2) 0.0465(7) Uani 1 1 d . . .
H7A H -0.3288 0.2964 0.1778 0.056 Uiso 1 1 calc R . .
H7B H -0.1829 0.3325 0.1454 0.056 Uiso 1 1 calc R . .
O8 O -0.1560(3) 0.41688(19) 0.00952(15) 0.0471(5) Uani 1 1 d . . .
C8 C -0.1584(4) 0.1899(2) 0.12010(19) 0.0430(7) Uani 1 1 d . . .
H8A H -0.0732 0.1882 0.0786 0.052 Uiso 1 1 calc R . .
H8B H -0.2243 0.1529 0.0997 0.052 Uiso 1 1 calc R . .
O9 O -0.1257(3) -0.0447(2) 0.32270(15) 0.0477(6) Uani 1 1 d . . .
C9 C -0.0928(4) 0.1428(2) 0.20116(19) 0.0403(6) Uani 1 1 d . . .
H9A H -0.0289 0.1807 0.2224 0.048 Uiso 1 1 calc R . .
H9B H -0.1779 0.1427 0.2423 0.048 Uiso 1 1 calc R . .
C10 C 0.0039(4) 0.0398(2) 0.18801(19) 0.0408(7) Uani 1 1 d . . .
H10A H -0.0628 0.0005 0.1726 0.049 Uiso 1 1 calc R . .
H10B H 0.0816 0.0393 0.1425 0.049 Uiso 1 1 calc R . .
C11 C 0.0086(3) -0.0394(2) 0.32570(18) 0.0323(5) Uani 1 1 d . . .
C12 C 0.0973(3) -0.07180(19) 0.40169(17) 0.0306(5) Uani 1 1 d . . .
C13 C 0.0497(3) -0.1337(2) 0.46076(19) 0.0357(6) Uani 1 1 d . . .
H13A H -0.0349 -0.1582 0.4526 0.043 Uiso 1 1 calc R . .
C14 C 0.1304(4) -0.1583(2) 0.5319(2) 0.0401(6) Uani 1 1 d . . .
H14A H 0.1003 -0.1994 0.5724 0.048 Uiso 1 1 calc R . .
C15 C 0.2558(3) -0.1213(2) 0.54252(18) 0.0363(6) Uani 1 1 d . . .
H15A H 0.3103 -0.1394 0.5902 0.044 Uiso 1 1 calc R . .
C16 C 0.2233(3) -0.0369(2) 0.41830(17) 0.0320(5) Uani 1 1 d . . .
H16A H 0.2546 0.0053 0.3793 0.038 Uiso 1 1 calc R . .
C17 C -1.0075(4) 0.2379(2) -0.12819(18) 0.0355(6) Uani 1 1 d . . .
H17A H -0.9481 0.2220 -0.0821 0.043 Uiso 1 1 calc R . .
C18 C -1.1333(4) 0.1994(2) -0.1325(2) 0.0402(6) Uani 1 1 d . . .
H18A H -1.1584 0.1588 -0.0900 0.048 Uiso 1 1 calc R . .
C19 C -1.2213(3) 0.2226(2) -0.2014(2) 0.0381(6) Uani 1 1 d . . .
H19A H -1.3072 0.1981 -0.2055 0.046 Uiso 1 1 calc R . .
C20 C -1.1807(3) 0.2824(2) -0.26392(17) 0.0314(5) Uani 1 1 d . . .
C21 C -1.0523(3) 0.3181(2) -0.25436(17) 0.0324(5) Uani 1 1 d . . .
H21A H -1.0242 0.3583 -0.2963 0.039 Uiso 1 1 calc R . .
O22 O -1.4001(3) 0.2798(2) -0.33639(18) 0.0554(7) Uani 1 1 d . . .
C22 C -1.2815(3) 0.3083(2) -0.33706(19) 0.0371(6) Uani 1 1 d . . .
C23 C -1.3310(4) 0.3903(3) -0.4721(2) 0.0506(8) Uani 1 1 d . . .
H23A H -1.3827 0.3403 -0.4823 0.061 Uiso 1 1 calc R . .
H23B H -1.2614 0.3949 -0.5205 0.061 Uiso 1 1 calc R . .
C24 C -1.4523(4) 0.4865(3) -0.4621(2) 0.0478(8) Uani 1 1 d . . .
H24A H -1.4009 0.5370 -0.4534 0.057 Uiso 1 1 calc R . .
H24B H -1.5212 0.4826 -0.4133 0.057 Uiso 1 1 calc R . .
C25 C 0.6799(3) -0.19422(19) 0.57288(17) 0.0325(5) Uani 1 1 d . . .
C26 C 0.7437(3) -0.24244(19) 0.65356(17) 0.0313(5) Uani 1 1 d . . .
C27 C 0.6752(3) -0.20086(19) 0.72846(17) 0.0326(5) Uani 1 1 d . . .
H27A H 0.5905 -0.1464 0.7283 0.039 Uiso 1 1 calc R . .
C28 C 0.7335(3) -0.24083(19) 0.80316(17) 0.0313(5) Uani 1 1 d . . .
C29 C 0.8591(3) -0.32382(19) 0.80433(17) 0.0319(5) Uani 1 1 d . . .
H29A H 0.8970 -0.3510 0.8546 0.038 Uiso 1 1 calc R . .
C30 C 0.9260(3) -0.36488(18) 0.72969(18) 0.0310(5) Uani 1 1 d . . .
C31 C 0.8691(3) -0.32378(18) 0.65412(17) 0.0330(6) Uani 1 1 d . . .
H31A H 0.9157 -0.3512 0.6042 0.040 Uiso 1 1 calc R . .
C32 C -0.9376(3) 0.5444(2) -0.27136(18) 0.0338(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.0640(19) . ?
Co1 O1W 2.092(2) . ?
Co1 O2W 2.093(2) . ?
Co1 O3W 2.118(2) . ?
Co1 N5 2.164(2) . ?
Co1 N1 2.179(2) . ?
O1 C25 1.256(3) . ?
O1 Co2 2.0406(18) . ?
N1 C1 1.342(3) . ?
N1 C5 1.344(3) . ?
C1 C2 1.376(4) . ?
Co2 O1 2.0406(18) 2_656 ?
Co2 O4W 2.151(2) . ?
Co2 O4W 2.151(2) 2_656 ?
Co2 N2 2.179(2) 2_656 ?
Co2 N2 2.179(2) . ?
O2 C25 1.241(4) . ?
N2 C16 1.338(3) . ?
N2 C15 1.345(4) . ?
C2 C3 1.382(4) . ?
S3 O6 1.424(3) . ?
S3 O5 1.426(3) . ?
S3 O7 1.437(3) . ?
S3 C28 1.774(3) . ?
O3 C32 1.259(3) . ?
N3 C6 1.325(4) . ?
N3 C7 1.461(4) . ?
C3 C4 1.389(4) . ?
O4 C32 1.237(4) . ?
C4 C5 1.390(4) . ?
C4 C6 1.501(4) . ?
N4 C11 1.329(4) . ?
N4 C10 1.460(4) . ?
N5 C21 1.342(3) . ?
N5 C17 1.344(4) . ?
C6 O8 1.236(3) . ?
N6 C22 1.324(4) . ?
N6 C23 1.462(4) . ?
C7 C8 1.508(5) . ?
C8 C9 1.527(4) . ?
O9 C11 1.224(4) . ?
C9 C10 1.511(4) . ?
C11 C12 1.497(4) . ?
C12 C13 1.390(4) . ?
C12 C16 1.391(4) . ?
C13 C14 1.383(4) . ?
C14 C15 1.380(5) . ?
C17 C18 1.379(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.381(4) . ?
C20 C21 1.390(4) . ?
C20 C22 1.510(4) . ?
O22 C22 1.228(4) . ?
C23 C24 1.515(5) . ?
C24 C24 1.518(6) 2_264 ?
C25 C26 1.522(3) . ?
C26 C31 1.385(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.387(4) . ?
C28 C29 1.401(4) . ?
C29 C30 1.384(4) . ?
C30 C31 1.399(3) . ?
C30 C32 1.525(4) 1_746 ?
C32 C30 1.525(4) 1_364 ?

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 Co1 O1W 91.75(9) . . ?
O3 Co1 O2W 87.70(9) . . ?
O1W Co1 O2W 179.41(9) . . ?
O3 Co1 O3W 176.16(10) . . ?
O1W Co1 O3W 92.07(10) . . ?
O2W Co1 O3W 88.48(11) . . ?
O3 Co1 N5 89.87(9) . . ?
O1W Co1 N5 88.66(9) . . ?
O2W Co1 N5 91.13(9) . . ?
O3W Co1 N5 89.81(9) . . ?
O3 Co1 N1 92.44(9) . . ?
O1W Co1 N1 92.37(9) . . ?
O2W Co1 N1 87.87(9) . . ?
O3W Co1 N1 87.82(9) . . ?
N5 Co1 N1 177.45(8) . . ?
C25 O1 Co2 133.97(19) . . ?
C1 N1 C5 117.1(2) . . ?
C1 N1 Co1 123.85(18) . . ?
C5 N1 Co1 118.96(18) . . ?
N1 C1 C2 122.9(3) . . ?
O1 Co2 O1 180.0 2_656 . ?
O1 Co2 O4W 88.86(8) 2_656 . ?
O1 Co2 O4W 91.14(8) . . ?
O1 Co2 O4W 91.14(8) 2_656 2_656 ?
O1 Co2 O4W 88.86(8) . 2_656 ?
O4W Co2 O4W 180.0 . 2_656 ?
O1 Co2 N2 88.96(9) 2_656 2_656 ?
O1 Co2 N2 91.04(8) . 2_656 ?
O4W Co2 N2 92.94(8) . 2_656 ?
O4W Co2 N2 87.06(8) 2_656 2_656 ?
O1 Co2 N2 91.04(9) 2_656 . ?
O1 Co2 N2 88.96(9) . . ?
O4W Co2 N2 87.05(8) . . ?
O4W Co2 N2 92.94(8) 2_656 . ?
N2 Co2 N2 180.0 2_656 . ?
C16 N2 C15 117.1(2) . . ?
C16 N2 Co2 118.57(18) . . ?
C15 N2 Co2 124.34(19) . . ?
C1 C2 C3 119.5(3) . . ?
O6 S3 O5 110.8(2) . . ?
O6 S3 O7 113.6(3) . . ?
O5 S3 O7 111.7(3) . . ?
O6 S3 C28 107.42(16) . . ?
O5 S3 C28 106.59(18) . . ?
O7 S3 C28 106.28(15) . . ?
C32 O3 Co1 131.48(19) . . ?
C6 N3 C7 124.0(3) . . ?
C2 C3 C4 118.8(3) . . ?
C3 C4 C5 117.8(2) . . ?
C3 C4 C6 119.3(2) . . ?
C5 C4 C6 122.9(2) . . ?
C11 N4 C10 122.3(3) . . ?
C21 N5 C17 117.7(2) . . ?
C21 N5 Co1 120.92(19) . . ?
C17 N5 Co1 121.30(19) . . ?
N1 C5 C4 123.8(2) . . ?
O8 C6 N3 122.7(3) . . ?
O8 C6 C4 120.0(3) . . ?
N3 C6 C4 117.3(2) . . ?
C22 N6 C23 122.2(3) . . ?
N3 C7 C8 111.9(3) . . ?
C7 C8 C9 112.0(3) . . ?
C10 C9 C8 111.3(3) . . ?
N4 C10 C9 112.0(3) . . ?
O9 C11 N4 121.8(3) . . ?
O9 C11 C12 121.5(3) . . ?
N4 C11 C12 116.8(2) . . ?
C13 C12 C16 117.7(3) . . ?
C13 C12 C11 120.6(3) . . ?
C16 C12 C11 121.7(2) . . ?
C14 C13 C12 118.7(3) . . ?
C15 C14 C13 119.6(3) . . ?
N2 C15 C14 122.7(3) . . ?
N2 C16 C12 124.2(3) . . ?
N5 C17 C18 123.0(3) . . ?
C17 C18 C19 118.5(3) . . ?
C20 C19 C18 119.6(3) . . ?
C19 C20 C21 118.0(3) . . ?
C19 C20 C22 118.2(3) . . ?
C21 C20 C22 123.8(3) . . ?
N5 C21 C20 123.2(3) . . ?
O22 C22 N6 122.4(3) . . ?
O22 C22 C20 118.9(3) . . ?
N6 C22 C20 118.8(3) . . ?
N6 C23 C24 113.3(3) . . ?
C23 C24 C24 111.8(3) . 2_264 ?
O2 C25 O1 125.8(2) . . ?
O2 C25 C26 119.3(2) . . ?
O1 C25 C26 114.8(2) . . ?
C31 C26 C27 119.8(2) . . ?
C31 C26 C25 122.0(3) . . ?
C27 C26 C25 118.2(2) . . ?
C28 C27 C26 119.8(2) . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 S3 119.2(2) . . ?
C29 C28 S3 120.1(2) . . ?
C30 C29 C28 119.1(2) . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 C32 120.5(2) . 1_746 ?
C31 C30 C32 119.1(3) . 1_746 ?
C26 C31 C30 120.2(3) . . ?
O4 C32 O3 126.2(3) . . ?
O4 C32 C30 118.5(2) . 1_364 ?
O3 C32 C30 115.3(3) . 1_364 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.865
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.093
