# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1M-DMF
_database_code_depnum_ccdc_archive 'CCDC 2071857'
loop_
_audit_author_name
_audit_author_address
'Hong Jiang'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H32 Cl2 Co N4, 4(C3 H7 N O)'
_chemical_formula_sum            'C58 H60 Cl2 Co N8 O4'
_chemical_formula_weight         1062.97
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   11.907(3)
_cell_length_b                   14.568(3)
_cell_length_c                   16.881(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2928.1(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7324
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         1.846
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                2535
_reflns_number_total             3350
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 
;
 Flack x determined using 891 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.116(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1326P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.2031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C14
 1.52 with sigma of 0.02
 O1-C13
 1.27 with sigma of 0.02
 C14-N1 \\sim N1-C15
 with sigma of 0.01
 C15-N1 \\sim N1-C13
 with sigma of 0.01
 C14-N1 \\sim N1-C13
 with sigma of 0.01
 C15-C14 \\sim C14-C13
 with sigma of 0.02
 C14-C13 \\sim C13-C15
 with sigma of 0.02
 C13-C15 \\sim C15-C14
 with sigma of 0.02
3. Restrained planarity
 C13, O1, N1, C14, C15
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C13 \\sim N1 \\sim C14 \\sim C15: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5.a Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C7(H7), C11(H11), C6(H6), C10(H10), C4(H4), C3(H3), C13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.0250(3) Uani 1 4 d S T P . .
Cl1 Cl 0.29871(13) 0.5000 0.0000 0.0403(5) Uani 1 2 d S T P . .
N2 N 0.5034(6) 0.6017(3) 0.0904(2) 0.0345(9) Uani 1 1 d . . . . .
C9 C 0.5780(6) 0.6512(5) 0.2151(4) 0.0493(17) Uani 1 1 d . . . . .
H9 H 0.6300 0.6416 0.2553 0.059 Uiso 1 1 calc R U . . .
C8 C 0.5017(8) 0.7242(3) 0.2202(3) 0.0366(10) Uani 1 1 d . . . . .
C2 C 0.4983(7) 0.8987(3) 0.4256(2) 0.0324(9) Uani 1 1 d . . . . .
C5 C 0.5014(8) 0.7865(3) 0.2898(3) 0.0374(10) Uani 1 1 d . . . . .
C12 C 0.4290(6) 0.7332(5) 0.1565(4) 0.0500(17) Uani 1 1 d . . . . .
H12 H 0.3780 0.7815 0.1557 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4159(5) 0.9055(5) 0.3692(3) 0.0435(14) Uani 1 1 d . . . . .
H7 H 0.3574 0.9470 0.3762 0.052 Uiso 1 1 calc R U . . .
C1 C 0.5000 0.9551(4) 0.5000 0.0323(13) Uani 1 2 d S T P . .
C11 C 0.4310(6) 0.6722(4) 0.0949(4) 0.0447(15) Uani 1 1 d . . . . .
H11 H 0.3795 0.6800 0.0540 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4190(5) 0.8508(5) 0.3013(3) 0.0467(16) Uani 1 1 d . . . . .
H6 H 0.3637 0.8581 0.2629 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5758(5) 0.5938(5) 0.1504(3) 0.0459(15) Uani 1 1 d . . . . .
H10 H 0.6281 0.5464 0.1484 0.055 Uiso 1 1 calc R U . . .
C4 C 0.5849(6) 0.7795(6) 0.3470(4) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.6430 0.7374 0.3408 0.072 Uiso 1 1 calc R U . . .
C3 C 0.5815(7) 0.8354(5) 0.4134(4) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.6380 0.8298 0.4512 0.074 Uiso 1 1 calc R U . . .
O1 O 0.2517(13) 0.9236(8) 0.1300(8) 0.172(4) Uani 1 1 d D U . . .
N1 N 0.2352(18) 1.0796(13) 0.1018(8) 0.275(9) Uani 1 1 d D U . . .
C13 C 0.2872(18) 1.0050(15) 0.1155(8) 0.273(9) Uani 1 1 d D U . . .
H13 H 0.3650 1.0104 0.1148 0.328 Uiso 1 1 calc R U . . .
C15 C 0.284(2) 1.1559(18) 0.0880(15) 0.306(13) Uani 1 1 d D U . . .
H15A H 0.2279 1.2025 0.0794 0.459 Uiso 1 1 calc R U . . .
H15B H 0.3294 1.1724 0.1326 0.459 Uiso 1 1 calc R U . . .
H15C H 0.3298 1.1502 0.0417 0.459 Uiso 1 1 calc R U . . .
C14 C 0.125(2) 1.0779(19) 0.101(2) 0.332(13) Uani 1 1 d D U . . .
H14A H 0.0973 1.1384 0.0903 0.498 Uiso 1 1 calc R U . . .
H14B H 0.0999 1.0362 0.0611 0.498 Uiso 1 1 calc R U . . .
H14C H 0.0985 1.0580 0.1520 0.498 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
Co1 Cl1 2.3967(17) 2_665 ?
Co1 Cl1 2.3967(17) . ?
Co1 N2 2.127(4) 4_565 ?
Co1 N2 2.127(4) 2_665 ?
Co1 N2 2.127(4) 3_655 ?
Co1 N2 2.127(4) . ?
N2 C11 1.344(8) . ?
N2 C10 1.336(8) . ?
C9 H9 0.9300 . ?
C9 C8 1.402(10) . ?
C9 C10 1.375(8) . ?
C8 C5 1.483(6) . ?
C8 C12 1.386(9) . ?
C2 C7 1.371(8) . ?
C2 C1 1.501(5) . ?
C2 C3 1.369(10) . ?
C5 C6 1.370(10) . ?
C5 C4 1.390(10) . ?
C12 H12 0.9300 . ?
C12 C11 1.369(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.397(8) . ?
C1 C2 1.501(5) 3_656 ?
C1 C1 1.308(13) 2_675 ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.386(9) . ?
C3 H3 0.9300 . ?
O1 C13 1.28(2) . ?
N1 C13 1.272(17) . ?
N1 C15 1.273(17) . ?
N1 C14 1.307(15) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?

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
Cl1 Co1 Cl1 180.0 . 2_665 ?
N2 Co1 Cl1 91.10(18) 3_655 2_665 ?
N2 Co1 Cl1 91.10(18) 4_565 . ?
N2 Co1 Cl1 88.90(18) 4_565 2_665 ?
N2 Co1 Cl1 91.10(18) 2_665 2_665 ?
N2 Co1 Cl1 88.90(18) 3_655 . ?
N2 Co1 Cl1 88.90(18) . 2_665 ?
N2 Co1 Cl1 91.10(18) . . ?
N2 Co1 Cl1 88.90(18) 2_665 . ?
N2 Co1 N2 177.8(4) 4_565 . ?
N2 Co1 N2 88.3(2) 4_565 3_655 ?
N2 Co1 N2 91.7(2) 4_565 2_665 ?
N2 Co1 N2 88.3(2) 2_665 . ?
N2 Co1 N2 177.8(4) 2_665 3_655 ?
N2 Co1 N2 91.7(2) 3_655 . ?
C11 N2 Co1 124.1(4) . . ?
C10 N2 Co1 119.8(4) . . ?
C10 N2 C11 116.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 119.9(5) . . ?
C9 C8 C5 121.0(5) . . ?
C12 C8 C9 115.3(5) . . ?
C12 C8 C5 123.7(5) . . ?
C7 C2 C1 123.4(5) . . ?
C3 C2 C7 117.6(5) . . ?
C3 C2 C1 119.0(5) . . ?
C6 C5 C8 122.1(6) . . ?
C6 C5 C4 117.6(5) . . ?
C4 C5 C8 120.3(6) . . ?
C8 C12 H12 119.4 . . ?
C11 C12 C8 121.3(6) . . ?
C11 C12 H12 119.4 . . ?
C2 C7 H7 119.7 . . ?
C2 C7 C6 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C2 C1 C2 113.6(5) . 3_656 ?
C1 C1 C2 123.2(3) 2_675 . ?
C1 C1 C2 123.2(3) 2_675 3_656 ?
N2 C11 C12 123.3(6) . . ?
N2 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
C5 C6 C7 121.7(5) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
N2 C10 C9 124.2(6) . . ?
N2 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.9(6) . . ?
C3 C4 H4 120.1 . . ?
C2 C3 C4 122.6(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C13 N1 C15 124.0(15) . . ?
C13 N1 C14 118.1(15) . . ?
C15 N1 C14 117.8(15) . . ?
O1 C13 H13 114.2 . . ?
N1 C13 O1 132(2) . . ?
N1 C13 H13 114.2 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 N2 C11 C12 175.0(6) . . . . ?
Co1 N2 C10 C9 -174.1(6) . . . . ?
C9 C8 C5 C6 -171.4(8) . . . . ?
C9 C8 C5 C4 7.0(10) . . . . ?
C9 C8 C12 C11 2.0(12) . . . . ?
C8 C9 C10 N2 -0.8(12) . . . . ?
C8 C5 C6 C7 176.3(6) . . . . ?
C8 C5 C4 C3 -177.4(8) . . . . ?
C8 C12 C11 N2 -1.5(12) . . . . ?
C2 C7 C6 C5 2.3(11) . . . . ?
C5 C8 C12 C11 -178.2(7) . . . . ?
C5 C4 C3 C2 -0.1(14) . . . . ?
C12 C8 C5 C6 8.9(10) . . . . ?
C12 C8 C5 C4 -172.8(9) . . . . ?
C7 C2 C1 C2 122.4(7) . . . 3_656 ?
C7 C2 C1 C1 -57.6(7) . . . 2_675 ?
C7 C2 C3 C4 0.2(12) . . . . ?
C1 C2 C7 C6 -179.8(6) . . . . ?
C1 C2 C3 C4 178.8(8) . . . . ?
C11 N2 C10 C9 1.4(10) . . . . ?
C6 C5 C4 C3 1.1(12) . . . . ?
C10 N2 C11 C12 -0.3(10) . . . . ?
C10 C9 C8 C5 179.3(7) . . . . ?
C10 C9 C8 C12 -0.9(11) . . . . ?
C4 C5 C6 C7 -2.1(11) . . . . ?
C3 C2 C7 C6 -1.2(10) . . . . ?
C3 C2 C1 C2 -56.1(5) . . . 3_656 ?
C3 C2 C1 C1 123.9(5) . . . 2_675 ?
C15 N1 C13 O1 -179.8(6) . . . . ?
C14 N1 C13 O1 -0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1P-H2O
_database_code_depnum_ccdc_archive 'CCDC 2071865'
loop_
_audit_author_name
_audit_author_address
'Wei Gong'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H32 Cl2 Co N4, 4(H2 O)'
_chemical_formula_sum            'C46 H40 Cl2 Co N4 O4'
_chemical_formula_weight         842.65
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   11.926(5)
_cell_length_b                   14.364(6)
_cell_length_c                   17.229(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2951(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2463
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.84
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    0.948
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             874
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11691
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_min         1.846
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                1902
_reflns_number_total             3444
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.159
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 
;
 Flack x determined using 595 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3444
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4A
 0.82 with sigma of 0.01
 H4A-H4B
 1.37 with sigma of 0.02
 O4-H4B
 0.82 with sigma of 0.01
 H4A-O4 \\sim O4-H4B
 with sigma of 0.01
3.a Riding coordinates:
 O4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00F(H00F)
;
# start Validation Reply Form
_vrf_PLAT094_1P-H2O              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.23 Report
RESPONSE: This is due to higher electron density around the Co ion.
;
_vrf_PLAT420_1P-H2O              
;
PROBLEM: D-H Without Acceptor       O4       --H4A      .     Please Check
RESPONSE: There still exists another water molecule inside the pore which 
is not located and would form H-bonds with O4.
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.5000 0.5000 0.5000 0.0384(5) Uani 1 4 d S T P . .
Cl02 Cl 0.7016(2) 0.5000 0.5000 0.0486(6) Uani 1 2 d S T P . .
N003 N 0.4991(11) 0.6063(3) 0.5924(3) 0.0518(15) Uani 1 1 d . . . . .
C004 C 0.5011(12) 0.8976(3) 0.9266(3) 0.0407(14) Uani 1 1 d . . . . .
C005 C 0.5000 0.9540(5) 1.0000 0.0376(18) Uani 1 2 d S T P . .
C006 C 0.4957(13) 0.7247(4) 0.7219(4) 0.0485(16) Uani 1 1 d . . . . .
C007 C 0.4960(13) 0.7852(4) 0.7931(3) 0.0505(17) Uani 1 1 d . . . . .
C008 C 0.4198(11) 0.6549(8) 0.7136(5) 0.085(4) Uani 1 1 d . . . . .
H008 H 0.3656 0.6456 0.7517 0.102 Uiso 1 1 calc R U . . .
C009 C 0.5822(9) 0.9038(6) 0.8731(4) 0.065(3) Uani 1 1 d . . . . .
H009 H 0.6404 0.9460 0.8808 0.078 Uiso 1 1 calc R U . . .
C00A C 0.5822(8) 0.8489(6) 0.8059(4) 0.061(3) Uani 1 1 d . . . . .
H00A H 0.6398 0.8549 0.7699 0.073 Uiso 1 1 calc R U . . .
C00B C 0.5723(10) 0.7343(7) 0.6616(5) 0.074(3) Uani 1 1 d . . . . .
H00B H 0.6254 0.7817 0.6632 0.089 Uiso 1 1 calc R U . . .
C00C C 0.5699(9) 0.6743(6) 0.5996(5) 0.068(3) Uani 1 1 d . . . . .
H00C H 0.6224 0.6829 0.5604 0.081 Uiso 1 1 calc R U . . .
C00D C 0.4226(9) 0.5973(8) 0.6489(5) 0.074(3) Uani 1 1 d . . . . .
H00D H 0.3691 0.5505 0.6445 0.089 Uiso 1 1 calc R U . . .
C00E C 0.4173(9) 0.7769(7) 0.8492(6) 0.076(3) Uani 1 1 d . . . . .
H00E H 0.3610 0.7327 0.8431 0.091 Uiso 1 1 calc R U . . .
C00F C 0.4174(10) 0.8310(7) 0.9145(5) 0.079(3) Uani 1 1 d . . . . .
H00F H 0.3611 0.8234 0.9513 0.095 Uiso 1 1 calc R U . . .
O4 O 0.2485(19) 0.5460(7) 0.8681(9) 0.216(6) Uani 1 1 d D . . . .
H4A H 0.2997 0.5082 0.8787 0.259 Uiso 1 1 d DR U . . .
H4B H 0.1845 0.5207 0.8785 0.259 Uiso 1 1 d DR 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
Co01 Cl02 2.404(3) 2_665 ?
Co01 Cl02 2.404(3) . ?
Co01 N003 2.206(5) . ?
Co01 N003 2.206(5) 2_665 ?
Co01 N003 2.206(5) 4_566 ?
Co01 N003 2.206(5) 3_656 ?
N003 C00C 1.297(13) . ?
N003 C00D 1.340(13) . ?
C004 C005 1.502(6) . ?
C004 C009 1.340(14) . ?
C004 C00F 1.398(15) . ?
C005 C004 1.502(6) 3_657 ?
C005 C005 1.321(14) 2_675 ?
C006 C007 1.503(8) . ?
C006 C008 1.358(15) . ?
C006 C00B 1.390(14) . ?
C007 C00A 1.395(15) . ?
C007 C00E 1.352(14) . ?
C008 H008 0.9300 . ?
C008 C00D 1.390(11) . ?
C009 H009 0.9300 . ?
C009 C00A 1.400(10) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9300 . ?
C00B C00C 1.372(11) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.367(11) . ?
C00F H00F 0.9300 . ?
O4 H4A 0.8372 . ?
O4 H4B 0.8641 . ?

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
Cl02 Co01 Cl02 180.0 . 2_665 ?
N003 Co01 Cl02 90.3(3) . . ?
N003 Co01 Cl02 89.7(3) 4_566 2_665 ?
N003 Co01 Cl02 90.3(3) 2_665 2_665 ?
N003 Co01 Cl02 90.3(3) 4_566 . ?
N003 Co01 Cl02 90.3(3) 3_656 2_665 ?
N003 Co01 Cl02 89.7(3) 2_665 . ?
N003 Co01 Cl02 89.7(3) . 2_665 ?
N003 Co01 Cl02 89.7(3) 3_656 . ?
N003 Co01 N003 87.7(3) . 2_665 ?
N003 Co01 N003 179.4(7) . 4_566 ?
N003 Co01 N003 92.3(3) . 3_656 ?
N003 Co01 N003 92.3(3) 4_566 2_665 ?
N003 Co01 N003 179.4(7) 3_656 2_665 ?
N003 Co01 N003 87.7(3) 4_566 3_656 ?
C00C N003 Co01 126.0(7) . . ?
C00C N003 C00D 116.5(6) . . ?
C00D N003 Co01 117.4(6) . . ?
C009 C004 C005 123.3(9) . . ?
C009 C004 C00F 117.3(6) . . ?
C00F C004 C005 119.3(9) . . ?
C004 C005 C004 114.7(6) . 3_657 ?
C005 C005 C004 122.7(3) 2_675 . ?
C005 C005 C004 122.7(3) 2_675 3_657 ?
C008 C006 C007 120.9(8) . . ?
C008 C006 C00B 115.7(7) . . ?
C00B C006 C007 123.4(8) . . ?
C00A C007 C006 120.7(8) . . ?
C00E C007 C006 122.1(9) . . ?
C00E C007 C00A 117.1(6) . . ?
C006 C008 H008 119.8 . . ?
C006 C008 C00D 120.5(9) . . ?
C00D C008 H008 119.8 . . ?
C004 C009 H009 119.0 . . ?
C004 C009 C00A 122.1(8) . . ?
C00A C009 H009 119.0 . . ?
C007 C00A C009 120.1(8) . . ?
C007 C00A H00A 120.0 . . ?
C009 C00A H00A 120.0 . . ?
C006 C00B H00B 119.8 . . ?
C00C C00B C006 120.3(9) . . ?
C00C C00B H00B 119.8 . . ?
N003 C00C C00B 124.2(8) . . ?
N003 C00C H00C 117.9 . . ?
C00B C00C H00C 117.9 . . ?
N003 C00D C008 122.9(9) . . ?
N003 C00D H00D 118.6 . . ?
C008 C00D H00D 118.6 . . ?
C007 C00E H00E 118.7 . . ?
C007 C00E C00F 122.6(9) . . ?
C00F C00E H00E 118.7 . . ?
C004 C00F H00F 119.6 . . ?
C00E C00F C004 120.8(9) . . ?
C00E C00F H00F 119.6 . . ?
H4A O4 H4B 109.0 . . ?

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
Co01 N003 C00C C00B -174.2(9) . . . . ?
Co01 N003 C00D C008 174.2(9) . . . . ?
C004 C009 C00A C007 0.0(15) . . . . ?
C005 C004 C009 C00A 178.7(8) . . . . ?
C005 C004 C00F C00E -178.5(10) . . . . ?
C006 C007 C00A C009 -179.1(9) . . . . ?
C006 C007 C00E C00F 179.4(11) . . . . ?
C006 C008 C00D N003 0.7(19) . . . . ?
C006 C00B C00C N003 0.0(19) . . . . ?
C007 C006 C008 C00D -177.8(10) . . . . ?
C007 C006 C00B C00C 177.4(10) . . . . ?
C007 C00E C00F C004 -0.8(19) . . . . ?
C008 C006 C007 C00A 171.9(12) . . . . ?
C008 C006 C007 C00E -4.3(16) . . . . ?
C008 C006 C00B C00C -1.4(17) . . . . ?
C009 C004 C005 C004 -121.1(11) . . . 3_657 ?
C009 C004 C005 C005 58.9(11) . . . 2_675 ?
C009 C004 C00F C00E -2.0(16) . . . . ?
C00A C007 C00E C00F 3.1(18) . . . . ?
C00B C006 C007 C00A -6.9(15) . . . . ?
C00B C006 C007 C00E 177.0(13) . . . . ?
C00B C006 C008 C00D 1.0(17) . . . . ?
C00C N003 C00D C008 -2.0(17) . . . . ?
C00D N003 C00C C00B 1.7(17) . . . . ?
C00E C007 C00A C009 -2.8(16) . . . . ?
C00F C004 C005 C004 55.1(7) . . . 3_657 ?
C00F C004 C005 C005 -124.9(7) . . . 2_675 ?
C00F C004 C009 C00A 2.4(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.420 0.000 0.500 614.1 45.5 '4 H2O'
2 -0.277 0.500 0.000 614.1 45.5 '4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1P-S-2-butylamine
_database_code_depnum_ccdc_archive 'CCDC 2071861'
loop_
_audit_author_name
_audit_author_address
'Wei Gong'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H32 Cl2 Co N4, 4(C4 H11 N)'
_chemical_formula_sum            'C62 H76 Cl2 Co N8'
_chemical_formula_weight         1063.13
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   11.8964(16)
_cell_length_b                   14.5101(19)
_cell_length_c                   17.098(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2951.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2387
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6820
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         1.841
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                2640
_reflns_number_total             3363
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 
;
 Flack x determined using 950 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1243P)²+0.6565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1899
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C15
 1.47 with sigma of 0.01
 C14-C13
 1.53 with sigma of 0.01
 C15-C14
 1.53 with sigma of 0.01
 C16-C15
 1.53 with sigma of 0.01
 H14A-H14A_$1
 2.2 with sigma of 0.02
 H1A-H1A_$1
 2.4 with sigma of 0.02
 H4-H13A
 2.6 with sigma of 0.02
 H13B_$1-H16C
 2.4 with sigma of 0.02
 C15-C13
 2.48 with sigma of 0.01
 C16-C14
 2.48 with sigma of 0.01
 C16-C14 \\sim C15-C13
 with sigma of 0.02
 C14-N1 \\sim N1-C16
 with sigma of 0.02
3. Rigid bond restraints
 C13, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C13 \\sim C16: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
5.a Riding coordinates:
 C13(H13A,H13B,H13C), N1(H1A,H1B)
5.b Ternary CH refined with riding coordinates:
 C15(H15)
5.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
5.d Me refined with riding coordinates:
 C16(H16A,H16B,H16C)
5.e Aromatic/amide H refined with riding coordinates:
 C12(H12), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 1.0000 0.5000 0.0252(3) Uani 1 4 d S T P . .
Cl1 Cl 0.70192(13) 1.0000 0.5000 0.0374(4) Uani 1 2 d S T P . .
N2 N 0.4962(6) 0.8957(2) 0.40782(19) 0.0326(8) Uani 1 1 d . . . . .
C5 C 0.4973(7) 0.7134(3) 0.2082(2) 0.0339(9) Uani 1 1 d . . . . .
C8 C 0.4979(7) 0.7750(3) 0.2778(2) 0.0338(9) Uani 1 1 d . . . . .
C2 C 0.5009(7) 0.6021(2) 0.0733(2) 0.0282(8) Uani 1 1 d . . . . .
C12 C 0.4221(5) 0.8476(4) 0.2838(3) 0.0477(15) Uani 1 1 d . . . . .
H12 H 0.3701 0.8579 0.2442 0.057 Uiso 1 1 calc R U . . .
C1 C 0.5000 0.5464(3) 0.0000 0.0267(11) Uani 1 2 d S T P . .
C3 C 0.5831(5) 0.5932(4) 0.1303(3) 0.0400(12) Uani 1 1 d . . . . .
H3 H 0.6403 0.5500 0.1245 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5798(5) 0.6488(4) 0.1956(3) 0.0396(13) Uani 1 1 d . . . . .
H4 H 0.6361 0.6422 0.2330 0.047 Uiso 1 1 calc DR U . . .
C9 C 0.5720(6) 0.7657(4) 0.3400(4) 0.0512(17) Uani 1 1 d . . . . .
H9 H 0.6241 0.7179 0.3398 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5694(5) 0.8260(4) 0.4016(3) 0.0444(15) Uani 1 1 d . . . . .
H10 H 0.6216 0.8181 0.4415 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4239(5) 0.9045(4) 0.3485(3) 0.0478(15) Uani 1 1 d . . . . .
H11 H 0.3715 0.9519 0.3510 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4182(6) 0.6665(4) 0.0848(4) 0.0559(19) Uani 1 1 d . . . . .
H7 H 0.3623 0.6732 0.0472 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4157(6) 0.7221(4) 0.1512(4) 0.0561(19) Uani 1 1 d . . . . .
H6 H 0.3587 0.7654 0.1572 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7500(10) 0.5724(8) 0.3706(6) 0.106(3) Uiso 1 1 d D . . . .
H13A H 0.7363 0.5893 0.3171 0.159 Uiso 1 1 d DR U . . .
H13B H 0.7250 0.6212 0.4044 0.159 Uiso 1 1 d R U . . .
H13C H 0.8290 0.5624 0.3782 0.159 Uiso 1 1 d R U . . .
C16 C 0.706(3) 0.3223(12) 0.4163(17) 0.55(4) Uiso 1 1 d D . . . .
H16A H 0.6318 0.3192 0.3938 0.826 Uiso 1 1 calc R U . . .
H16B H 0.7505 0.2724 0.3966 0.826 Uiso 1 1 calc R U . . .
H16C H 0.7002 0.3175 0.4722 0.826 Uiso 1 1 calc DR U . . .
C14 C 0.6758(14) 0.4883(12) 0.3875(8) 0.54(3) Uiso 1 1 d D . . . .
H14A H 0.6335 0.4966 0.4355 0.647 Uiso 1 1 calc DR U . . .
H14B H 0.6238 0.4769 0.3449 0.647 Uiso 1 1 calc R U . . .
C15 C 0.7587(14) 0.4111(10) 0.3953(10) 0.160(6) Uiso 1 1 d D . . . .
H15 H 0.7738 0.3995 0.3398 0.192 Uiso 1 1 calc R U . . .
N1 N 0.871(2) 0.4362(12) 0.421(2) 0.55(3) Uiso 1 1 d D . . . .
H1A H 0.8829 0.4231 0.4708 0.658 Uiso 1 1 d DR U . . .
H1B H 0.9260 0.4124 0.3918 0.658 Uiso 1 1 d 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
Co1 Cl1 2.4022(15) . ?
Co1 Cl1 2.4022(15) 2_675 ?
Co1 N2 2.186(3) . ?
Co1 N2 2.186(3) 4_576 ?
Co1 N2 2.186(3) 3_656 ?
Co1 N2 2.186(3) 2_675 ?
N2 C10 1.339(8) . ?
N2 C11 1.336(7) . ?
C5 C8 1.487(5) . ?
C5 C4 1.375(9) . ?
C5 C6 1.381(9) . ?
C8 C12 1.390(9) . ?
C8 C9 1.388(8) . ?
C2 C1 1.491(4) . ?
C2 C3 1.386(8) . ?
C2 C7 1.371(9) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(7) . ?
C1 C2 1.491(4) 3_655 ?
C1 C1 1.348(10) 2_665 ?
C3 H3 0.9300 . ?
C3 C4 1.378(7) . ?
C4 H4 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.370(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.394(7) . ?
C6 H6 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9602 . ?
C13 H13C 0.9599 . ?
C13 C14 1.534(13) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.480(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.498(13) . ?
C15 H15 0.9800 . ?
C15 N1 1.450(13) . ?
N1 H1A 0.8902 . ?
N1 H1B 0.8897 . ?

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
Cl1 Co1 Cl1 180.0 2_675 . ?
N2 Co1 Cl1 91.19(18) 4_576 . ?
N2 Co1 Cl1 88.81(18) . 2_675 ?
N2 Co1 Cl1 88.81(18) 4_576 2_675 ?
N2 Co1 Cl1 88.81(18) 3_656 . ?
N2 Co1 Cl1 88.81(18) 2_675 . ?
N2 Co1 Cl1 91.19(18) 3_656 2_675 ?
N2 Co1 Cl1 91.19(18) . . ?
N2 Co1 Cl1 91.19(18) 2_675 2_675 ?
N2 Co1 N2 87.71(19) . 2_675 ?
N2 Co1 N2 87.71(19) 4_576 3_656 ?
N2 Co1 N2 177.6(4) . 4_576 ?
N2 Co1 N2 92.34(18) 4_576 2_675 ?
N2 Co1 N2 177.6(4) 3_656 2_675 ?
N2 Co1 N2 92.34(18) . 3_656 ?
C10 N2 Co1 124.5(4) . . ?
C11 N2 Co1 119.6(4) . . ?
C11 N2 C10 115.5(4) . . ?
C4 C5 C8 122.1(5) . . ?
C4 C5 C6 116.9(4) . . ?
C6 C5 C8 120.8(5) . . ?
C12 C8 C5 120.8(5) . . ?
C9 C8 C5 123.8(5) . . ?
C9 C8 C12 115.4(4) . . ?
C3 C2 C1 123.1(5) . . ?
C7 C2 C1 119.0(5) . . ?
C7 C2 C3 117.9(4) . . ?
C8 C12 H12 119.9 . . ?
C11 C12 C8 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C2 C1 C2 114.4(4) . 3_655 ?
C1 C1 C2 122.8(2) 2_665 3_655 ?
C1 C1 C2 122.8(2) 2_665 . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 123.1(5) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 123.9(5) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N2 C11 C12 124.1(5) . . ?
N2 C11 H11 117.9 . . ?
C12 C11 H11 117.9 . . ?
C2 C7 H7 119.1 . . ?
C2 C7 C6 121.8(5) . . ?
C6 C7 H7 119.1 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 106.5 . . ?
C14 C13 H13B 107.1 . . ?
C14 C13 H13C 114.6 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C13 C14 H14A 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 C13 103.5(10) . . ?
C15 C14 H14A 111.1 . . ?
C15 C14 H14B 111.1 . . ?
C16 C15 C14 113.1(13) . . ?
C16 C15 H15 99.4 . . ?
C14 C15 H15 99.4 . . ?
N1 C15 C16 122.6(15) . . ?
N1 C15 C14 116.4(11) . . ?
N1 C15 H15 99.4 . . ?
C15 N1 H1A 112.5 . . ?
C15 N1 H1B 114.5 . . ?
H1A N1 H1B 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 N2 C10 C9 -174.2(5) . . . . ?
Co1 N2 C11 C12 173.5(5) . . . . ?
C5 C8 C12 C11 -179.7(6) . . . . ?
C5 C8 C9 C10 178.7(6) . . . . ?
C8 C5 C4 C3 -177.6(6) . . . . ?
C8 C5 C6 C7 177.6(7) . . . . ?
C8 C12 C11 N2 0.8(11) . . . . ?
C8 C9 C10 N2 1.4(12) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C2 C7 C6 C5 -0.4(12) . . . . ?
C12 C8 C9 C10 -0.9(10) . . . . ?
C1 C2 C3 C4 178.4(5) . . . . ?
C1 C2 C7 C6 -178.5(6) . . . . ?
C3 C2 C1 C2 -123.4(6) . . . 3_655 ?
C3 C2 C1 C1 56.6(6) . . . 2_665 ?
C3 C2 C7 C6 0.2(10) . . . . ?
C4 C5 C8 C12 171.4(7) . . . . ?
C4 C5 C8 C9 -8.2(9) . . . . ?
C4 C5 C6 C7 0.6(10) . . . . ?
C9 C8 C12 C11 -0.1(10) . . . . ?
C10 N2 C11 C12 -0.4(10) . . . . ?
C11 N2 C10 C9 -0.7(10) . . . . ?
C7 C2 C1 C2 55.2(5) . . . 3_655 ?
C7 C2 C1 C1 -124.8(5) . . . 2_665 ?
C7 C2 C3 C4 -0.3(9) . . . . ?
C6 C5 C8 C12 -5.4(9) . . . . ?
C6 C5 C8 C9 175.0(8) . . . . ?
C6 C5 C4 C3 -0.7(9) . . . . ?
C13 C14 C15 C16 176.9(15) . . . . ?
C13 C14 C15 N1 27(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1P-S-2-butanol
_database_code_depnum_ccdc_archive 'CCDC 2071864'
loop_
_audit_author_name
_audit_author_address
'Wei Gong'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H32 Cl2 Co N4, 4(C4 H10 O)'
_chemical_formula_sum            'C62 H72 Cl2 Co N4 O4'
_chemical_formula_weight         1067.06
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   12.130(5)
_cell_length_b                   14.882(7)
_cell_length_c                   16.881(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3047(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1028
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5210
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.191
_diffrn_reflns_theta_max         24.191
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.947
_reflns_number_gt                1743
_reflns_number_total             2377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Flack x determined using 540 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2377
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0648
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.1924
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C7-C3
 2.48 with sigma of 0.02
 C45-C7
 1.53 with sigma of 0.01
 C45-C4
 2.48 with sigma of 0.02
 C7-C4
 1.53 with sigma of 0.01
 C4-C3
 1.53 with sigma of 0.01
 O1-C7
 1.41 with sigma of 0.01
 C45-C4 \\sim C7-C3
 with sigma of 0.01
 C45-O1 \\sim O1-C4
 with sigma of 0.02
3. Restrained planarity
 C3, C4, C7, C45
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(C45) = Uiso(C7) = Uiso(O1) = Uiso(C4) = Uiso(C3)
5.a Ternary CH refined with riding coordinates:
 C7(H7)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
5.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C45(H45A,H45B,H45C)
5.d Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00F(H00F)
5.e Tetrahedral OH refined with riding coordinates:
 O1(H1)
;
# start Validation Reply Form
_vrf_PLAT341_1P-S-2-butanol      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02375 Ang.
RESPONSE: The guest 2-butanol is disordered.
;
_vrf_PLAT420_1P-S-2-butanol      
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check
RESPONSE: The OH forms OH-\^I  interactions with the phenyl group.
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.5000 0.5000 1.0000 0.0337(5) Uani 1 4 d S T P . .
Cl02 Cl 0.30210(18) 0.5000 1.0000 0.0469(7) Uani 1 2 d S T P . .
N003 N 0.4984(9) 0.3977(4) 0.9063(3) 0.0427(13) Uani 1 1 d . . . . .
C004 C 0.5009(10) 0.0992(4) 0.5746(3) 0.0369(14) Uani 1 1 d . . . . .
C005 C 0.4976(12) 0.2739(5) 0.7776(3) 0.0420(16) Uani 1 1 d . . . . .
C006 C 0.5000 0.0446(6) 0.5000 0.037(2) Uani 1 2 d S T P . .
C007 C 0.5690(8) 0.3290(7) 0.9015(4) 0.059(3) Uani 1 1 d . . . . .
H007 H 0.6211 0.3230 0.9416 0.071 Uiso 1 1 calc R U . . .
C008 C 0.4237(8) 0.3463(8) 0.7831(4) 0.069(3) Uani 1 1 d . . . . .
H008 H 0.3732 0.3554 0.7424 0.083 Uiso 1 1 calc R U . . .
C009 C 0.4992(12) 0.2138(5) 0.7093(3) 0.0444(16) Uani 1 1 d . . . . .
C00A C 0.4237(7) 0.4041(7) 0.8467(4) 0.058(2) Uani 1 1 d . . . . .
H00A H 0.3707 0.4492 0.8489 0.069 Uiso 1 1 calc R U . . .
C00B C 0.5701(9) 0.2665(6) 0.8415(5) 0.064(3) Uani 1 1 d . . . . .
H00B H 0.6197 0.2188 0.8435 0.076 Uiso 1 1 calc R U . . .
C00C C 0.5849(8) 0.0998(7) 0.6272(4) 0.060(3) Uani 1 1 d . . . . .
H00C H 0.6443 0.0613 0.6195 0.072 Uiso 1 1 calc R U . . .
C00D C 0.5846(8) 0.1567(8) 0.6928(4) 0.069(3) Uani 1 1 d . . . . .
H00D H 0.6450 0.1558 0.7267 0.083 Uiso 1 1 calc R U . . .
C00E C 0.4121(9) 0.1536(8) 0.5918(6) 0.079(4) Uani 1 1 d . . . . .
H00E H 0.3509 0.1517 0.5588 0.095 Uiso 1 1 calc R U . . .
C00F C 0.4105(9) 0.2106(8) 0.6559(6) 0.081(4) Uani 1 1 d . . . . .
H00F H 0.3497 0.2476 0.6641 0.097 Uiso 1 1 calc R U . . .
C3 C 0.242(4) 0.471(3) 0.319(3) 0.60(2) Uiso 1 1 d D . . . .
H3A H 0.1963 0.5152 0.2946 0.896 Uiso 1 1 calc R U . . .
H3B H 0.3011 0.4994 0.3471 0.896 Uiso 1 1 calc R U . . .
H3C H 0.2719 0.4317 0.2792 0.896 Uiso 1 1 calc R U . . .
C4 C 0.173(3) 0.415(4) 0.378(3) 0.60(2) Uiso 1 1 d D . . . .
H4A H 0.1420 0.4527 0.4189 0.717 Uiso 1 1 calc R U . . .
H4B H 0.1127 0.3845 0.3505 0.717 Uiso 1 1 calc R U . . .
C7 C 0.254(3) 0.347(3) 0.412(4) 0.60(2) Uiso 1 1 d D . . . .
H7 H 0.2626 0.3036 0.3689 0.717 Uiso 1 1 calc R U . . .
C45 C 0.191(5) 0.293(3) 0.473(3) 0.60(2) Uiso 1 1 d D . . . .
H45A H 0.1190 0.2797 0.4536 0.896 Uiso 1 1 calc R U . . .
H45B H 0.2300 0.2383 0.4841 0.896 Uiso 1 1 calc R U . . .
H45C H 0.1851 0.3276 0.5213 0.896 Uiso 1 1 calc R U . . .
O1 O 0.362(4) 0.376(3) 0.425(3) 0.60(2) Uiso 1 1 d D . . . .
H1 H 0.4055 0.3393 0.4067 0.896 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
Co01 Cl02 2.401(2) . ?
Co01 Cl02 2.401(2) 2_665 ?
Co01 N003 2.195(5) 4_567 ?
Co01 N003 2.195(5) 3_657 ?
Co01 N003 2.195(5) 2_665 ?
Co01 N003 2.195(5) . ?
N003 C007 1.337(12) . ?
N003 C00A 1.357(11) . ?
C004 C006 1.500(7) . ?
C004 C00C 1.351(13) . ?
C004 C00E 1.378(15) . ?
C005 C008 1.405(14) . ?
C005 C009 1.459(8) . ?
C005 C00B 1.396(13) . ?
C006 C004 1.500(7) 3_656 ?
C006 C006 1.328(18) 2_655 ?
C007 H007 0.9300 . ?
C007 C00B 1.375(12) . ?
C008 H008 0.9300 . ?
C008 C00A 1.376(11) . ?
C009 C00D 1.369(15) . ?
C009 C00F 1.404(15) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00D 1.393(12) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.376(12) . ?
C00F H00F 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.540(14) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C7 1.530(14) . ?
C7 H7 0.9800 . ?
C7 C45 1.509(13) . ?
C7 O1 1.401(14) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O1 H1 0.8200 . ?

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
Cl02 Co01 Cl02 180.0 2_665 . ?
N003 Co01 Cl02 90.5(3) 3_657 . ?
N003 Co01 Cl02 90.5(3) 4_567 2_665 ?
N003 Co01 Cl02 89.5(3) 3_657 2_665 ?
N003 Co01 Cl02 90.5(3) 2_665 . ?
N003 Co01 Cl02 89.5(3) . . ?
N003 Co01 Cl02 90.5(3) . 2_665 ?
N003 Co01 Cl02 89.5(3) 4_567 . ?
N003 Co01 Cl02 89.5(3) 2_665 2_665 ?
N003 Co01 N003 179.0(6) 3_657 2_665 ?
N003 Co01 N003 92.2(3) 4_567 2_665 ?
N003 Co01 N003 87.8(3) 2_665 . ?
N003 Co01 N003 179.0(6) 4_567 . ?
N003 Co01 N003 92.2(3) 3_657 . ?
N003 Co01 N003 87.8(3) 4_567 3_657 ?
C007 N003 Co01 124.6(6) . . ?
C007 N003 C00A 115.9(6) . . ?
C00A N003 Co01 119.5(6) . . ?
C00C C004 C006 124.1(8) . . ?
C00C C004 C00E 116.6(6) . . ?
C00E C004 C006 119.3(8) . . ?
C008 C005 C009 122.0(7) . . ?
C00B C005 C008 114.3(6) . . ?
C00B C005 C009 123.7(8) . . ?
C004 C006 C004 114.3(7) 3_656 . ?
C006 C006 C004 122.8(4) 2_655 . ?
C006 C006 C004 122.8(4) 2_655 3_656 ?
N003 C007 H007 117.7 . . ?
N003 C007 C00B 124.6(7) . . ?
C00B C007 H007 117.7 . . ?
C005 C008 H008 119.0 . . ?
C00A C008 C005 122.0(8) . . ?
C00A C008 H008 119.0 . . ?
C00D C009 C005 123.4(9) . . ?
C00D C009 C00F 115.4(7) . . ?
C00F C009 C005 121.2(9) . . ?
N003 C00A C008 122.3(8) . . ?
N003 C00A H00A 118.8 . . ?
C008 C00A H00A 118.8 . . ?
C005 C00B H00B 119.7 . . ?
C007 C00B C005 120.6(8) . . ?
C007 C00B H00B 119.7 . . ?
C004 C00C H00C 119.2 . . ?
C004 C00C C00D 121.5(8) . . ?
C00D C00C H00C 119.2 . . ?
C009 C00D C00C 122.8(8) . . ?
C009 C00D H00D 118.6 . . ?
C00C C00D H00D 118.6 . . ?
C004 C00E H00E 118.7 . . ?
C00F C00E C004 122.6(9) . . ?
C00F C00E H00E 118.7 . . ?
C009 C00F H00F 119.5 . . ?
C00E C00F C009 121.0(9) . . ?
C00E C00F H00F 119.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 108.9 . . ?
C7 C4 C3 104.4(15) . . ?
C7 C4 H4A 110.9 . . ?
C7 C4 H4B 110.9 . . ?
C4 C7 H7 102.6 . . ?
C45 C7 C4 106.6(16) . . ?
C45 C7 H7 102.6 . . ?
O1 C7 C4 117(4) . . ?
O1 C7 H7 102.6 . . ?
O1 C7 C45 122(4) . . ?
C7 C45 H45A 109.5 . . ?
C7 C45 H45B 109.5 . . ?
C7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C7 O1 H1 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
Co01 N003 C007 C00B -177.9(8) . . . . ?
Co01 N003 C00A C008 175.0(8) . . . . ?
N003 C007 C00B C005 3.0(17) . . . . ?
C004 C00C C00D C009 1.5(17) . . . . ?
C004 C00E C00F C009 -2(2) . . . . ?
C005 C008 C00A N003 3.3(17) . . . . ?
C005 C009 C00D C00C -179.9(9) . . . . ?
C005 C009 C00F C00E -179.7(10) . . . . ?
C006 C004 C00C C00D 175.4(9) . . . . ?
C006 C004 C00E C00F -175.0(11) . . . . ?
C007 N003 C00A C008 -3.1(14) . . . . ?
C008 C005 C009 C00D 164.1(12) . . . . ?
C008 C005 C009 C00F -16.5(15) . . . . ?
C008 C005 C00B C007 -2.7(16) . . . . ?
C009 C005 C008 C00A -178.6(9) . . . . ?
C009 C005 C00B C007 175.6(10) . . . . ?
C00A N003 C007 C00B 0.0(15) . . . . ?
C00B C005 C008 C00A -0.3(16) . . . . ?
C00B C005 C009 C00D -14.0(15) . . . . ?
C00B C005 C009 C00F 165.3(12) . . . . ?
C00C C004 C006 C004 -115.4(10) . . . 3_656 ?
C00C C004 C006 C006 64.6(10) . . . 2_655 ?
C00C C004 C00E C00F 4.4(17) . . . . ?
C00D C009 C00F C00E -0.3(18) . . . . ?
C00E C004 C006 C004 63.9(8) . . . 3_656 ?
C00E C004 C006 C006 -116.1(8) . . . 2_655 ?
C00E C004 C00C C00D -3.9(15) . . . . ?
C00F C009 C00D C00C 0.7(17) . . . . ?
C3 C4 C7 C45 177(2) . . . . ?
C3 C4 C7 O1 36(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1P-EtOH
_database_code_depnum_ccdc_archive 'CCDC 2071862'
loop_
_audit_author_name
_audit_author_address
'Wei Gong'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C46 H32 Cl2 Co N4, 4(C2 H6 O)'
_chemical_formula_sum            'C54 H56 Cl2 Co N4 O4'
_chemical_formula_weight         954.85
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   12.234(5)
_cell_length_b                   14.694(5)
_cell_length_c                   16.978(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3052.1(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1171
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.77
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7970
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.630
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2216
_reflns_number_total             3533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Flack x determined using 701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3533
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1560P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-C14
 1.36 with sigma of 0.02
 C15-C14
 1.55 with sigma of 0.02
 O1-C15
 2.55 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C14) = Uanis(O1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C1(H1), C8(H8), C7(H7), C5(H5), C11(H11), C10(H10)
4.c Tetrahedral OH refined with riding coordinates:
 O1(H1A)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;
# start Validation Reply Form
_vrf_PLAT341_1P-EtOH             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01564 Ang. 
RESPONSE: The EtOH guests are a little disordered.
;
_vrf_PLAT420_1P-EtOH             
;
PROBLEM: D-H Without Acceptor       O1       --H1A      .     Please Check 
RESPONSE: These exists some disordered water molecules in the pore
that are not located.
;
_vrf_PLAT601_1P-EtOH             
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        195 Ang**3
RESPONSE: These exists some disordered water molecules in the pore
that are not located.
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 1.0000 1.0000 1.0000 0.0310(5) Uani 1 4 d S T P . .
Cl1 Cl 0.8023(2) 1.0000 1.0000 0.0442(7) Uani 1 2 d S T P . .
C9 C 1.0004(11) 0.6006(4) 0.5741(3) 0.0351(15) Uani 1 1 d . . . . .
N1 N 0.9988(10) 0.8962(4) 0.9067(3) 0.0392(14) Uani 1 1 d . . . . .
C3 C 0.9995(13) 0.7755(5) 0.7780(4) 0.0416(16) Uani 1 1 d . . . . .
C12 C 1.0000 0.5454(6) 0.5000 0.036(2) Uani 1 2 d S T P . .
C6 C 1.0007(14) 0.7134(5) 0.7091(4) 0.0427(16) Uani 1 1 d . . . . .
C4 C 0.9242(9) 0.8455(7) 0.7851(5) 0.052(2) Uani 1 1 d . . . . .
H4 H 0.8717 0.8537 0.7460 0.063 Uiso 1 1 calc R U . . .
C2 C 1.0706(9) 0.7677(7) 0.8397(6) 0.057(3) Uani 1 1 d . . . . .
H2 H 1.1204 0.7199 0.8399 0.068 Uiso 1 1 calc R U . . .
C1 C 1.0709(9) 0.8282(6) 0.9016(5) 0.054(3) Uani 1 1 d . . . . .
H1 H 1.1230 0.8216 0.9411 0.064 Uiso 1 1 calc R U . . .
C8 C 1.0837(9) 0.5968(6) 0.6293(5) 0.048(2) Uani 1 1 d . . . . .
H8 H 1.1412 0.5563 0.6220 0.058 Uiso 1 1 calc R U . . .
C7 C 1.0826(8) 0.6524(7) 0.6952(5) 0.052(2) Uani 1 1 d . . . . .
H7 H 1.1396 0.6480 0.7312 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9257(9) 0.9026(7) 0.8483(5) 0.055(3) Uani 1 1 d . . . . .
H5 H 0.8733 0.9484 0.8511 0.066 Uiso 1 1 calc R U . . .
C11 C 0.9145(10) 0.7190(7) 0.6528(6) 0.063(3) Uani 1 1 d . . . . .
H11 H 0.8576 0.7601 0.6598 0.075 Uiso 1 1 calc R U . . .
C10 C 0.9166(10) 0.6619(7) 0.5870(5) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.8598 0.6653 0.5507 0.076 Uiso 1 1 calc R U . . .
O1 O 0.7332(19) -0.0746(14) 0.6394(12) 0.220(7) Uani 1 1 d D . . . .
H1A H 0.7345 -0.0762 0.6876 0.330 Uiso 1 1 calc R U . . .
C14 C 0.733(2) 0.0178(17) 0.6136(18) 0.220(7) Uani 1 1 d D . . . .
H14A H 0.6827 0.0497 0.6479 0.264 Uiso 1 1 calc R U . . .
H14B H 0.6998 0.0175 0.5617 0.264 Uiso 1 1 calc R U . . .
C15 C 0.831(3) 0.0771(19) 0.607(2) 0.220(7) Uani 1 1 d D . . . .
H15A H 0.8281 0.1236 0.6467 0.330 Uiso 1 1 calc R U . . .
H15B H 0.8331 0.1048 0.5559 0.330 Uiso 1 1 calc R U . . .
H15C H 0.8959 0.0411 0.6146 0.330 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
Co1 Cl1 2.419(3) 2_775 ?
Co1 Cl1 2.419(3) . ?
Co1 N1 2.199(5) 4_757 ?
Co1 N1 2.199(5) 3_577 ?
Co1 N1 2.199(5) 2_775 ?
Co1 N1 2.199(5) . ?
C9 C12 1.497(7) . ?
C9 C8 1.386(14) . ?
C9 C10 1.382(15) . ?
N1 C1 1.335(13) . ?
N1 C5 1.338(13) . ?
C3 C6 1.485(8) . ?
C3 C4 1.386(15) . ?
C3 C2 1.366(14) . ?
C12 C9 1.497(7) 4_756 ?
C12 C12 1.334(17) 2_765 ?
C6 C7 1.365(16) . ?
C6 C11 1.424(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(12) . ?
C2 H2 0.9300 . ?
C2 C1 1.377(12) . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.385(11) . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.397(11) . ?
C10 H10 0.9300 . ?
O1 H1A 0.8200 . ?
O1 C14 1.43(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.49(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
Cl1 Co1 Cl1 180.0 . 2_775 ?
N1 Co1 Cl1 90.4(3) 3_577 2_775 ?
N1 Co1 Cl1 89.6(3) . . ?
N1 Co1 Cl1 90.4(3) 4_757 . ?
N1 Co1 Cl1 89.6(3) 4_757 2_775 ?
N1 Co1 Cl1 89.6(3) 2_775 2_775 ?
N1 Co1 Cl1 90.4(3) 2_775 . ?
N1 Co1 Cl1 90.4(3) . 2_775 ?
N1 Co1 Cl1 89.6(3) 3_577 . ?
N1 Co1 N1 87.8(3) 3_577 4_757 ?
N1 Co1 N1 179.3(6) . 3_577 ?
N1 Co1 N1 92.2(3) . 4_757 ?
N1 Co1 N1 87.8(3) . 2_775 ?
N1 Co1 N1 92.2(3) 3_577 2_775 ?
N1 Co1 N1 179.3(6) 4_757 2_775 ?
C8 C9 C12 123.3(8) . . ?
C10 C9 C12 119.0(9) . . ?
C10 C9 C8 117.7(6) . . ?
C1 N1 Co1 124.1(6) . . ?
C1 N1 C5 116.5(6) . . ?
C5 N1 Co1 119.3(6) . . ?
C4 C3 C6 122.0(9) . . ?
C2 C3 C6 123.2(9) . . ?
C2 C3 C4 114.8(7) . . ?
C9 C12 C9 114.4(7) 4_756 . ?
C12 C12 C9 122.8(3) 2_765 4_756 ?
C12 C12 C9 122.8(3) 2_765 . ?
C7 C6 C3 123.2(10) . . ?
C7 C6 C11 117.7(7) . . ?
C11 C6 C3 119.1(9) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(9) . . ?
C5 C4 H4 119.5 . . ?
C3 C2 H2 118.9 . . ?
C3 C2 C1 122.2(9) . . ?
C1 C2 H2 118.9 . . ?
N1 C1 C2 122.0(9) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.0(8) . . ?
C7 C8 H8 119.5 . . ?
C6 C7 C8 122.3(8) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
N1 C5 C4 123.3(9) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C6 C11 H11 120.4 . . ?
C10 C11 C6 119.3(9) . . ?
C10 C11 H11 120.4 . . ?
C9 C10 C11 122.1(9) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C14 O1 H1A 109.5 . . ?
O1 C14 H14A 106.0 . . ?
O1 C14 H14B 106.0 . . ?
O1 C14 C15 125(3) . . ?
H14A C14 H14B 106.3 . . ?
C15 C14 H14A 106.0 . . ?
C15 C14 H14B 106.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 N1 C1 C2 -176.4(9) . . . . ?
Co1 N1 C5 C4 174.9(9) . . . . ?
C9 C8 C7 C6 -0.2(16) . . . . ?
C3 C6 C7 C8 -178.2(10) . . . . ?
C3 C6 C11 C10 178.7(10) . . . . ?
C3 C4 C5 N1 0.6(18) . . . . ?
C3 C2 C1 N1 2.7(19) . . . . ?
C12 C9 C8 C7 177.0(9) . . . . ?
C12 C9 C10 C11 -176.7(10) . . . . ?
C6 C3 C4 C5 -179.0(10) . . . . ?
C6 C3 C2 C1 177.4(11) . . . . ?
C6 C11 C10 C9 -0.7(18) . . . . ?
C4 C3 C6 C7 170.6(12) . . . . ?
C4 C3 C6 C11 -7.3(15) . . . . ?
C4 C3 C2 C1 -3.6(18) . . . . ?
C2 C3 C6 C7 -10.5(16) . . . . ?
C2 C3 C6 C11 171.6(13) . . . . ?
C2 C3 C4 C5 2.0(17) . . . . ?
C1 N1 C5 C4 -1.7(16) . . . . ?
C8 C9 C12 C9 -118.8(11) . . . 4_756 ?
C8 C9 C12 C12 61.2(11) . . . 2_765 ?
C8 C9 C10 C11 0.3(17) . . . . ?
C7 C6 C11 C10 0.6(17) . . . . ?
C5 N1 C1 C2 0.0(16) . . . . ?
C11 C6 C7 C8 -0.2(16) . . . . ?
C10 C9 C12 C9 58.0(7) . . . 4_756 ?
C10 C9 C12 C12 -122.0(7) . . . 2_765 ?
C10 C9 C8 C7 0.2(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1P-Acetone
_database_code_depnum_ccdc_archive 'CCDC 2071859'
loop_
_audit_author_name
_audit_author_address
'Wei Gong'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C3.538 H2.462 Cl0.154 Co0.077 N0.308, 0.308(C3 H6 O), [+ solvents]'
_chemical_formula_sum            'C58 H56 Cl2 Co N4 O4'
_chemical_formula_weight         1002.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   11.997(4)
_cell_length_b                   14.189(5)
_cell_length_c                   17.245(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2935.3(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1659
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1050
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4618
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        23.755
_diffrn_reflns_theta_max         23.754
_diffrn_reflns_theta_min         1.859
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.908
_reflns_number_gt                1723
_reflns_number_total             2141
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2141
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1027P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C14
 1.55 with sigma of 0.02
 O1-C14
 1.26 with sigma of 0.02
 C15-O1 \\sim O1-C16
 with sigma of 0.02
 C15-C14 \\sim C14-C16
 with sigma of 0.02
3. Restrained planarity
 O1, C14, C15, C16
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(C14) = Uanis(C15) = Uanis(C16)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C12(H12), C10(H10), C5(H5), C6(H6), C3(H3), C2(H2)
5.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
# start Validation Reply Form
_vrf_THETM01_1P-Acetone          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The very high angle data was omitted due to low I/sigma (I).
;
# end Validation Reply Form
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.0311(4) Uani 1 4 d S T P . .
Cl1 Cl 0.29975(14) 0.5000 0.5000 0.0424(5) Uani 1 2 d S T P . .
N1 N 0.4965(7) 0.3935(3) 0.4084(2) 0.0403(10) Uani 1 1 d . . . . .
C8 C 0.4994(8) 0.2745(4) 0.2774(3) 0.0398(12) Uani 1 1 d . . . . .
C1 C 0.5015(8) 0.1034(3) 0.0726(3) 0.0346(11) Uani 1 1 d . . . . .
C7 C 0.5000 0.0474(5) 0.0000 0.0311(15) Uani 1 2 d S T P . .
C4 C 0.4988(8) 0.2155(4) 0.2076(3) 0.0387(12) Uani 1 1 d . . . . .
C9 C 0.4230(6) 0.3483(6) 0.2855(4) 0.062(2) Uani 1 1 d . . . . .
H9 H 0.3718 0.3602 0.2462 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5706(7) 0.2641(5) 0.3386(4) 0.058(2) Uani 1 1 d . . . . .
H13 H 0.6224 0.2153 0.3379 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5677(6) 0.3228(5) 0.4003(4) 0.0508(18) Uani 1 1 d . . . . .
H12 H 0.6193 0.3130 0.4397 0.061 Uiso 1 1 calc R U . . .
C10 C 0.4230(6) 0.4033(5) 0.3510(4) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.3689 0.4499 0.3556 0.073 Uiso 1 1 calc R U . . .
C5 C 0.5838(5) 0.1511(6) 0.1932(4) 0.0516(18) Uani 1 1 d . . . . .
H5 H 0.6412 0.1444 0.2290 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5844(6) 0.0972(5) 0.1268(4) 0.0530(18) Uani 1 1 d . . . . .
H6 H 0.6429 0.0553 0.1186 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4181(6) 0.2230(6) 0.1514(4) 0.061(2) Uani 1 1 d . . . . .
H3 H 0.3619 0.2674 0.1583 0.073 Uiso 1 1 calc R U . . .
C2 C 0.4162(7) 0.1685(6) 0.0858(4) 0.065(2) Uani 1 1 d . . . . .
H2 H 0.3584 0.1747 0.0502 0.078 Uiso 1 1 calc R U . . .
O1 O 0.7564(15) 0.0530(14) 0.3654(11) 0.277(7) Uani 1 1 d D . . . .
C14 C 0.7226(13) -0.0282(17) 0.3578(11) 0.277(7) Uani 1 1 d D . . . .
C15 C 0.761(2) -0.0839(16) 0.2915(15) 0.277(7) Uani 1 1 d D . . . .
H15A H 0.7593 -0.0457 0.2455 0.416 Uiso 1 1 calc R U . . .
H15B H 0.7132 -0.1375 0.2847 0.416 Uiso 1 1 calc R U . . .
H15C H 0.8359 -0.1050 0.3007 0.416 Uiso 1 1 calc R U . . .
C16 C 0.646(2) -0.0790(16) 0.4071(14) 0.277(7) Uani 1 1 d D . . . .
H16A H 0.6426 -0.0488 0.4569 0.416 Uiso 1 1 calc R U . . .
H16B H 0.6720 -0.1426 0.4134 0.416 Uiso 1 1 calc R U . . .
H16C H 0.5736 -0.0793 0.3839 0.416 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
Co1 Cl1 2.4023(18) . ?
Co1 Cl1 2.4023(18) 2_665 ?
Co1 N1 2.187(4) 2_665 ?
Co1 N1 2.187(4) 3_656 ?
Co1 N1 2.187(4) . ?
Co1 N1 2.187(4) 4_566 ?
N1 C12 1.324(9) . ?
N1 C10 1.332(9) . ?
C8 C4 1.466(7) . ?
C8 C9 1.399(10) . ?
C8 C13 1.366(10) . ?
C1 C7 1.484(6) . ?
C1 C6 1.367(10) . ?
C1 C2 1.397(10) . ?
C7 C1 1.484(6) 3_655 ?
C7 C7 1.344(13) 2_655 ?
C4 C5 1.391(11) . ?
C4 C3 1.373(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(9) . ?
C13 H13 0.9300 . ?
C13 C12 1.351(9) . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.377(9) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.372(9) . ?
C2 H2 0.9300 . ?
O1 C14 1.229(18) . ?
C14 C15 1.465(18) . ?
C14 C16 1.44(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
Cl1 Co1 Cl1 180.0 2_665 . ?
N1 Co1 Cl1 91.1(2) 3_656 . ?
N1 Co1 Cl1 91.1(2) 4_566 2_665 ?
N1 Co1 Cl1 88.9(2) 3_656 2_665 ?
N1 Co1 Cl1 91.1(2) 2_665 . ?
N1 Co1 Cl1 88.9(2) . . ?
N1 Co1 Cl1 91.1(2) . 2_665 ?
N1 Co1 Cl1 88.9(2) 4_566 . ?
N1 Co1 Cl1 88.9(2) 2_665 2_665 ?
N1 Co1 N1 177.8(4) 3_656 2_665 ?
N1 Co1 N1 92.6(2) 4_566 2_665 ?
N1 Co1 N1 87.5(2) 4_566 3_656 ?
N1 Co1 N1 177.8(4) 4_566 . ?
N1 Co1 N1 92.6(2) 3_656 . ?
N1 Co1 N1 87.5(2) 2_665 . ?
C12 N1 Co1 126.0(5) . . ?
C12 N1 C10 115.3(5) . . ?
C10 N1 Co1 118.4(4) . . ?
C9 C8 C4 120.4(6) . . ?
C13 C8 C4 125.2(6) . . ?
C13 C8 C9 114.5(5) . . ?
C6 C1 C7 123.4(6) . . ?
C6 C1 C2 117.7(5) . . ?
C2 C1 C7 118.8(6) . . ?
C1 C7 C1 115.2(5) 3_655 . ?
C7 C7 C1 122.4(3) 2_655 . ?
C7 C7 C1 122.4(3) 2_655 3_655 ?
C5 C4 C8 121.2(6) . . ?
C3 C4 C8 122.5(6) . . ?
C3 C4 C5 116.2(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C13 H13 119.1 . . ?
C12 C13 C8 121.7(6) . . ?
C12 C13 H13 119.1 . . ?
N1 C12 C13 124.5(6) . . ?
N1 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
N1 C10 C9 123.5(6) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 121.9(6) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C4 C3 H3 118.3 . . ?
C2 C3 C4 123.3(6) . . ?
C2 C3 H3 118.3 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 H2 120.2 . . ?
O1 C14 C15 119.1(17) . . ?
O1 C14 C16 128.0(17) . . ?
C16 C14 C15 113(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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 N1 C12 C13 -172.7(6) . . . . ?
Co1 N1 C10 C9 171.1(6) . . . . ?
C8 C4 C5 C6 -178.6(7) . . . . ?
C8 C4 C3 C2 -180.0(8) . . . . ?
C8 C9 C10 N1 3.0(13) . . . . ?
C8 C13 C12 N1 1.3(13) . . . . ?
C7 C1 C6 C5 179.2(7) . . . . ?
C7 C1 C2 C3 -177.9(7) . . . . ?
C4 C8 C9 C10 179.6(7) . . . . ?
C4 C8 C13 C12 178.4(7) . . . . ?
C4 C5 C6 C1 -0.8(12) . . . . ?
C4 C3 C2 C1 -2.2(13) . . . . ?
C9 C8 C4 C5 170.4(8) . . . . ?
C9 C8 C4 C3 -6.7(10) . . . . ?
C9 C8 C13 C12 -1.7(12) . . . . ?
C13 C8 C4 C5 -9.7(11) . . . . ?
C13 C8 C4 C3 173.2(8) . . . . ?
C13 C8 C9 C10 -0.2(12) . . . . ?
C12 N1 C10 C9 -3.4(11) . . . . ?
C10 N1 C12 C13 1.3(11) . . . . ?
C5 C4 C3 C2 2.8(12) . . . . ?
C6 C1 C7 C1 -120.7(8) . . . 3_655 ?
C6 C1 C7 C7 59.3(8) . . . 2_655 ?
C6 C1 C2 C3 0.0(11) . . . . ?
C3 C4 C5 C6 -1.3(11) . . . . ?
C2 C1 C7 C1 57.1(5) . . . 3_655 ?
C2 C1 C7 C7 -122.9(5) . . . 2_655 ?
C2 C1 C6 C5 1.4(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 216.6 16.9 '2 H2O'
2 0.500 0.500 0.000 216.6 16.9 '2 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2071853'
loop_
_audit_author_name
_audit_author_address
'Wei Gong'
;Shanghai Jiaotong University
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H32 Cl2 Co N4'
_chemical_formula_sum            'C46 H32 Cl2 Co N4'
_chemical_formula_weight         770.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_H-M_alt        'I 2 2 2'
_space_group_name_Hall           'I 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   11.969(14)
_cell_length_b                   14.578(16)
_cell_length_c                   17.092(20)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2982(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1379
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.56
_cell_measurement_theta_min      3.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            deep-red
_exptl_crystal_density_diffrn    0.858
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             794
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5381
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    0.948
_reflns_Friedel_fraction_max     0.906
_reflns_number_gt                2470
_reflns_number_total             3288
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 841 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C7(H7), C11(H11), C12(H12), C6(H6), C3(H3), C10(H10), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.0289(2) Uani 1 4 d S T P . .
Cl1 Cl 0.70200(10) 0.5000 0.5000 0.0411(3) Uani 1 2 d S T P . .
N1 N 0.4969(4) 0.60406(19) 0.59243(15) 0.0386(6) Uani 1 1 d . . . . .
C2 C 0.5006(5) 0.89870(19) 0.92626(16) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.4974(6) 0.7252(2) 0.72153(19) 0.0374(7) Uani 1 1 d . . . . .
C5 C 0.4984(5) 0.7854(2) 0.79218(18) 0.0375(7) Uani 1 1 d . . . . .
C1 C 0.5000 0.9539(3) 1.0000 0.0309(9) Uani 1 2 d S T P . .
C9 C 0.4223(4) 0.6512(3) 0.7163(2) 0.0533(12) Uani 1 1 d . . . . .
H9 H 0.3716 0.6403 0.7565 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5821(4) 0.9068(3) 0.8690(2) 0.0424(10) Uani 1 1 d . . . . .
H7 H 0.6377 0.9510 0.8741 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5684(4) 0.6747(3) 0.5981(2) 0.0465(11) Uani 1 1 d . . . . .
H11 H 0.6194 0.6834 0.5578 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5709(5) 0.7347(3) 0.6595(3) 0.0535(13) Uani 1 1 d . . . . .
H12 H 0.6225 0.7824 0.6597 0.064 Uiso 1 1 calc R U . . .
C6 C 0.5813(4) 0.8503(3) 0.8048(2) 0.0467(11) Uani 1 1 d . . . . .
H6 H 0.6385 0.8557 0.7683 0.056 Uiso 1 1 calc R U . . .
C3 C 0.4179(5) 0.8319(3) 0.9161(3) 0.0580(14) Uani 1 1 d . . . . .
H3 H 0.3642 0.8231 0.9548 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4240(4) 0.5946(3) 0.6510(2) 0.0494(12) Uani 1 1 d . . . . .
H10 H 0.3715 0.5477 0.6478 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4155(4) 0.7785(3) 0.8486(3) 0.0569(13) Uani 1 1 d . . . . .
H4 H 0.3570 0.7374 0.8412 0.068 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
Co1 Cl1 2.418(3) 2_665 ?
Co1 Cl1 2.418(3) . ?
Co1 N1 2.191(3) . ?
Co1 N1 2.191(3) 4_566 ?
Co1 N1 2.191(3) 3_656 ?
Co1 N1 2.191(3) 2_665 ?
N1 C11 1.343(6) . ?
N1 C10 1.335(6) . ?
C2 C1 1.496(4) . ?
C2 C7 1.386(6) . ?
C2 C3 1.399(7) . ?
C8 C5 1.492(4) . ?
C8 C9 1.407(7) . ?
C8 C12 1.384(7) . ?
C5 C6 1.388(7) . ?
C5 C4 1.387(7) . ?
C1 C2 1.496(4) 3_657 ?
C1 C1 1.344(8) 2_675 ?
C9 H9 0.9300 . ?
C9 C10 1.389(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.372(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(6) . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.393(6) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?

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
Cl1 Co1 Cl1 180.0 . 2_665 ?
N1 Co1 Cl1 89.03(14) . 2_665 ?
N1 Co1 Cl1 90.97(14) . . ?
N1 Co1 Cl1 90.97(14) 4_566 . ?
N1 Co1 Cl1 89.03(14) 4_566 2_665 ?
N1 Co1 Cl1 90.97(14) 2_665 2_665 ?
N1 Co1 Cl1 89.03(14) 3_656 . ?
N1 Co1 Cl1 89.03(14) 2_665 . ?
N1 Co1 Cl1 90.97(14) 3_656 2_665 ?
N1 Co1 N1 87.69(17) . 2_665 ?
N1 Co1 N1 92.34(17) . 3_656 ?
N1 Co1 N1 178.1(3) . 4_566 ?
N1 Co1 N1 92.34(17) 4_566 2_665 ?
N1 Co1 N1 87.69(17) 4_566 3_656 ?
N1 Co1 N1 178.1(3) 3_656 2_665 ?
C11 N1 Co1 124.9(3) . . ?
C10 N1 Co1 118.7(3) . . ?
C10 N1 C11 116.2(3) . . ?
C7 C2 C1 123.5(4) . . ?
C7 C2 C3 118.0(3) . . ?
C3 C2 C1 118.4(4) . . ?
C9 C8 C5 120.5(4) . . ?
C12 C8 C5 123.7(4) . . ?
C12 C8 C9 115.7(3) . . ?
C6 C5 C8 122.2(4) . . ?
C6 C5 C4 116.9(3) . . ?
C4 C5 C8 120.9(4) . . ?
C2 C1 C2 114.9(3) . 3_657 ?
C1 C1 C2 122.57(17) 2_675 . ?
C1 C1 C2 122.56(17) 2_675 3_657 ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
N1 C11 H11 118.0 . . ?
N1 C11 C12 124.1(4) . . ?
C12 C11 H11 118.0 . . ?
C8 C12 H12 119.7 . . ?
C11 C12 C8 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C5 C6 H6 118.7 . . ?
C7 C6 C5 122.6(4) . . ?
C7 C6 H6 118.7 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
N1 C10 C9 123.4(4) . . ?
N1 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.4(4) . . ?
C3 C4 H4 119.3 . . ?

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
Co1 N1 C11 C12 -174.5(4) . . . . ?
Co1 N1 C10 C9 173.4(4) . . . . ?
N1 C11 C12 C8 0.3(8) . . . . ?
C2 C7 C6 C5 2.4(7) . . . . ?
C2 C3 C4 C5 4.4(9) . . . . ?
C8 C5 C6 C7 179.0(4) . . . . ?
C8 C5 C4 C3 177.6(5) . . . . ?
C8 C9 C10 N1 2.6(8) . . . . ?
C5 C8 C9 C10 -178.6(5) . . . . ?
C5 C8 C12 C11 177.2(5) . . . . ?
C1 C2 C7 C6 176.2(4) . . . . ?
C1 C2 C3 C4 -179.7(4) . . . . ?
C9 C8 C5 C6 170.4(5) . . . . ?
C9 C8 C5 C4 -9.6(7) . . . . ?
C9 C8 C12 C11 -0.1(8) . . . . ?
C7 C2 C1 C2 -123.0(5) . . . 3_657 ?
C7 C2 C1 C1 57.0(5) . . . 2_675 ?
C7 C2 C3 C4 -2.9(8) . . . . ?
C11 N1 C10 C9 -2.3(7) . . . . ?
C12 C8 C5 C6 -6.7(7) . . . . ?
C12 C8 C5 C4 173.3(6) . . . . ?
C12 C8 C9 C10 -1.3(7) . . . . ?
C6 C5 C4 C3 -2.4(8) . . . . ?
C3 C2 C1 C2 53.6(3) . . . 3_657 ?
C3 C2 C1 C1 -126.4(3) . . . 2_675 ?
C3 C2 C7 C6 -0.4(7) . . . . ?
C10 N1 C11 C12 0.9(7) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.507 0.000 0.500 746.5 46.8 '4 H2O'
2 -0.823 0.500 0.000 746.5 46.8 '4 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
