# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_p-1-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2131308'
loop_
_audit_author_name
_audit_author_address
GP
;fuzhou university
China
;
_audit_update_record             
;
2021-12-28 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_audit_creation_date             2021-12-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H30 Co N2 O4), 2(C0.5 H Cl)'
_chemical_formula_sum            'C69 H62 Cl2 Co2 N4 O8'
_chemical_formula_weight         1263.98
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.2739(18)
_cell_length_b                   19.5624(17)
_cell_length_c                   22.3063(16)
_cell_angle_alpha                90
_cell_angle_beta                 110.570(6)
_cell_angle_gamma                90
_cell_volume                     6648.6(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3002
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.57
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1728
_diffrn_reflns_av_unetI/netI     0.2522
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36271
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.272
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3363
_reflns_number_total             8229
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2251
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1856
_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. Others
 Fixed Sof: C01W(0.5)
3.a Riding coordinates:
 C01W(H01W)
3.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00O(H00O), C00R(H00R), C00X(H00X), C015(H015), C017(H017),
 C018(H018), C01E(H01E), C01H(H01H), C01K(H01K), C01M(H01M), C01V(H01V),
 C01X(H01X), C023(H023), C024(H024), C027(H027), C028(H028), C02C(H02G)
3.c Idealised Me refined as rotating group:
 C01B(H01A,H01B,H01C), C01Z(H01D,H01F,H01G), C026(H02A,H02B,H02C), C02A(H02D,
 H02E,H02F)
;
_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 -0.88765(4) 0.16359(3) -0.37125(3) 0.0288(2) Uani 1 1 d . . . . .
O005 O -0.89379(18) 0.15184(14) -0.28085(13) 0.0333(8) Uani 1 1 d . . . . .
O009 O -0.86512(19) 0.26535(15) -0.35799(15) 0.0374(8) Uani 1 1 d . . . . .
O00A O -0.88315(19) 0.17163(15) -0.46202(14) 0.0344(8) Uani 1 1 d . . . . .
O00C O -1.02177(18) 0.17200(15) -0.40505(14) 0.0348(8) Uani 1 1 d . . . . .
N00D N -0.7534(2) 0.13804(18) -0.32446(17) 0.0287(9) Uani 1 1 d . . . . .
N00F N -0.8848(2) 0.05612(18) -0.38354(16) 0.0272(9) Uani 1 1 d . . . . .
C00H C -0.7115(3) -0.0721(2) -0.3100(2) 0.0290(11) Uani 1 1 d . . . . .
H00H H -0.703290 -0.119113 -0.305690 0.035 Uiso 1 1 calc R U . . .
C00I C -0.6514(3) 0.0427(2) -0.2856(2) 0.0292(11) Uani 1 1 d . . . . .
C00J C -0.7971(3) -0.0459(2) -0.3477(2) 0.0259(10) Uani 1 1 d . . . . .
C00O C -0.9470(3) -0.0541(2) -0.4168(2) 0.0301(11) Uani 1 1 d . . . . .
H00O H -0.995702 -0.079378 -0.441236 0.036 Uiso 1 1 calc R U . . .
C00P C -0.8705(3) -0.0874(2) -0.3815(2) 0.0260(10) Uani 1 1 d . . . . .
C00Q C -0.7353(3) 0.0702(2) -0.3195(2) 0.0269(10) Uani 1 1 d . . . . .
C00R C -0.6428(3) -0.0301(2) -0.2808(2) 0.0309(11) Uani 1 1 d . . . . .
H00R H -0.588707 -0.049034 -0.257111 0.037 Uiso 1 1 calc R U . . .
C00S C -0.4877(3) 0.0712(2) -0.2235(2) 0.0340(11) Uani 1 1 d . . . . .
C00U C -0.8682(3) -0.1636(2) -0.3806(2) 0.0281(10) Uani 1 1 d . . . . .
C00X C -0.9519(3) 0.0168(2) -0.4162(2) 0.0300(11) Uani 1 1 d . . . . .
H00X H -1.004698 0.037691 -0.439858 0.036 Uiso 1 1 calc R U . . .
C015 C -0.8968(3) -0.1987(2) -0.4388(2) 0.0318(11) Uani 1 1 d . . . . .
H015 H -0.915323 -0.174643 -0.477265 0.038 Uiso 1 1 calc R U . . .
C017 C -0.4452(3) 0.0211(2) -0.2457(2) 0.0320(11) Uani 1 1 d . . . . .
H017 H -0.476426 -0.003990 -0.281953 0.038 Uiso 1 1 calc R U . . .
C018 C -0.8431(3) -0.2000(2) -0.3239(2) 0.0351(12) Uani 1 1 d . . . . .
H018 H -0.825801 -0.177100 -0.284862 0.042 Uiso 1 1 calc R U . . .
C01A C -1.0684(3) 0.1894(2) -0.3726(2) 0.0332(11) Uani 1 1 d . . . . .
C01B C -0.9418(3) 0.1631(2) -0.1935(2) 0.0405(12) Uani 1 1 d . . . . .
H01A H -0.986753 0.187613 -0.183989 0.061 Uiso 1 1 calc R U . . .
H01B H -0.885491 0.182305 -0.169583 0.061 Uiso 1 1 calc R U . . .
H01C H -0.942949 0.115878 -0.182042 0.061 Uiso 1 1 calc R U . . .
C01E C -1.0398(3) 0.1904(2) -0.3055(2) 0.0322(11) Uani 1 1 d . . . . .
H01E H -1.078771 0.207167 -0.286973 0.039 Uiso 1 1 calc R U . . .
C01F C -0.5811(3) 0.0904(2) -0.2580(2) 0.0320(11) Uani 1 1 d . . . . .
C01G C -0.9576(3) 0.1684(2) -0.2641(2) 0.0312(11) Uani 1 1 d . . . . .
C01H C -0.6025(3) 0.1593(2) -0.2644(2) 0.0354(11) Uani 1 1 d . . . . .
H01H H -0.558674 0.191679 -0.247132 0.043 Uiso 1 1 calc R U . . .
C01J C -0.8079(3) 0.0251(2) -0.35097(19) 0.0243(10) Uani 1 1 d . . . . .
C01K C -0.4389(3) 0.1075(2) -0.1693(3) 0.0471(14) Uani 1 1 d . . . . .
H01K H -0.466287 0.141152 -0.153604 0.056 Uiso 1 1 calc R U . . .
C01L C -0.8710(3) 0.2261(3) -0.4882(2) 0.0382(12) Uani 1 1 d . . . . .
C01M C -0.6884(3) 0.1810(2) -0.2963(2) 0.0341(12) Uani 1 1 d . . . . .
H01M H -0.700635 0.227562 -0.297851 0.041 Uiso 1 1 calc R U . . .
C01P C -0.8516(3) 0.3068(2) -0.3973(3) 0.0411(13) Uani 1 1 d . . . . .
C01V C -0.8976(3) -0.2695(2) -0.4390(3) 0.0400(13) Uani 1 1 d . . . . .
H01V H -0.916208 -0.292836 -0.477818 0.048 Uiso 1 1 calc R U . . .
C01X C -0.3564(3) 0.0082(2) -0.2143(2) 0.0417(13) Uani 1 1 d . . . . .
H01X H -0.328933 -0.025698 -0.229664 0.050 Uiso 1 1 calc R U . . .
C01Z C -1.1619(3) 0.2088(2) -0.4106(2) 0.0457(13) Uani 1 1 d . . . . .
H01D H -1.162472 0.244705 -0.440026 0.069 Uiso 1 1 calc R U . . .
H01F H -1.190345 0.224326 -0.381922 0.069 Uiso 1 1 calc R U . . .
H01G H -1.192566 0.169714 -0.433902 0.069 Uiso 1 1 calc R U . . .
C023 C -0.8547(3) 0.2911(3) -0.4592(2) 0.0445(13) Uani 1 1 d . . . . .
H023 H -0.845082 0.326802 -0.483479 0.053 Uiso 1 1 calc R U . . .
C024 C -0.8440(3) -0.2704(3) -0.3254(3) 0.0448(13) Uani 1 1 d . . . . .
H024 H -0.825909 -0.294702 -0.287100 0.054 Uiso 1 1 calc R U . . .
C026 C -0.8741(3) 0.2190(3) -0.5565(2) 0.0510(15) Uani 1 1 d . . . . .
H02A H -0.934069 0.219702 -0.585115 0.076 Uiso 1 1 calc R U . . .
H02B H -0.847412 0.176538 -0.561238 0.076 Uiso 1 1 calc R U . . .
H02C H -0.842779 0.256245 -0.566603 0.076 Uiso 1 1 calc R U . . .
C027 C -0.3089(3) 0.0448(3) -0.1609(3) 0.0505(14) Uani 1 1 d . . . . .
H027 H -0.249439 0.035969 -0.140270 0.061 Uiso 1 1 calc R U . . .
C028 C -0.8713(3) -0.3056(3) -0.3830(3) 0.0444(13) Uani 1 1 d . . . . .
H028 H -0.871763 -0.353168 -0.383451 0.053 Uiso 1 1 calc R U . . .
C02A C -0.8293(4) 0.3800(3) -0.3735(3) 0.0631(17) Uani 1 1 d . . . . .
H02D H -0.880614 0.401745 -0.370453 0.095 Uiso 1 1 calc R U . . .
H02E H -0.809604 0.404904 -0.403034 0.095 Uiso 1 1 calc R U . . .
H02F H -0.783756 0.379517 -0.332129 0.095 Uiso 1 1 calc R U . . .
C02C C -0.3500(3) 0.0949(3) -0.1380(3) 0.0591(16) Uani 1 1 d . . . . .
H02G H -0.318347 0.120039 -0.101830 0.071 Uiso 1 1 calc R U . . .
Cl03 Cl -1.82923(9) 0.00598(8) -0.55543(7) 0.0681(5) Uani 1 1 d . . . A -1
C01W C -1.749(3) 0.0569(4) -0.497(2) 0.041(3) Uani 0.5 1 d . . P A -1
H01W H -1.720467 0.086158 -0.518806 0.049 Uiso 1 1 d R U . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O005 2.067(3) . ?
Co01 O009 2.027(3) . ?
Co01 O00A 2.058(3) . ?
Co01 O00C 2.050(3) . ?
Co01 N00D 2.124(3) . ?
Co01 N00F 2.123(4) . ?
O005 C01G 1.263(5) . ?
O009 C01P 1.269(5) . ?
O00A C01L 1.264(5) . ?
O00C C01A 1.265(5) . ?
N00D C00Q 1.355(5) . ?
N00D C01M 1.324(5) . ?
N00F C00X 1.324(5) . ?
N00F C01J 1.350(5) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.444(5) . ?
C00H C00R 1.356(5) . ?
C00I C00Q 1.414(6) . ?
C00I C00R 1.431(6) . ?
C00I C01F 1.435(6) . ?
C00J C00P 1.423(5) . ?
C00J C01J 1.399(5) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.381(5) . ?
C00O C00X 1.391(5) . ?
C00P C00U 1.490(6) . ?
C00Q C01J 1.444(6) . ?
C00R H00R 0.9300 . ?
C00S C017 1.386(6) . ?
C00S C01F 1.490(6) . ?
C00S C01K 1.387(6) . ?
C00U C015 1.396(6) . ?
C00U C018 1.385(6) . ?
C00X H00X 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01V 1.386(6) . ?
C017 H017 0.9300 . ?
C017 C01X 1.390(6) . ?
C018 H018 0.9300 . ?
C018 C024 1.377(6) . ?
C01A C01E 1.402(6) . ?
C01A C01Z 1.508(6) . ?
C01B H01A 0.9600 . ?
C01B H01B 0.9600 . ?
C01B H01C 0.9600 . ?
C01B C01G 1.507(6) . ?
C01E H01E 0.9300 . ?
C01E C01G 1.401(6) . ?
C01F C01H 1.388(6) . ?
C01H H01H 0.9300 . ?
C01H C01M 1.394(6) . ?
C01K H01K 0.9300 . ?
C01K C02C 1.390(6) . ?
C01L C023 1.408(6) . ?
C01L C026 1.514(6) . ?
C01M H01M 0.9300 . ?
C01P C023 1.399(7) . ?
C01P C02A 1.526(6) . ?
C01V H01V 0.9300 . ?
C01V C028 1.367(6) . ?
C01X H01X 0.9300 . ?
C01X C027 1.373(6) . ?
C01Z H01D 0.9600 . ?
C01Z H01F 0.9600 . ?
C01Z H01G 0.9600 . ?
C023 H023 0.9300 . ?
C024 H024 0.9300 . ?
C024 C028 1.386(7) . ?
C026 H02A 0.9600 . ?
C026 H02B 0.9600 . ?
C026 H02C 0.9600 . ?
C027 H027 0.9300 . ?
C027 C02C 1.382(6) . ?
C028 H028 0.9300 . ?
C02A H02D 0.9600 . ?
C02A H02E 0.9600 . ?
C02A H02F 0.9600 . ?
C02C H02G 0.9300 . ?
Cl03 C01W 1.79(4) . ?
C01W H01W 0.9655 . ?

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
O005 Co01 N00D 83.59(12) . . ?
O005 Co01 N00F 91.52(12) . . ?
O009 Co01 O005 92.02(12) . . ?
O009 Co01 O00A 90.08(12) . . ?
O009 Co01 O00C 95.14(12) . . ?
O009 Co01 N00D 93.29(13) . . ?
O009 Co01 N00F 168.67(12) . . ?
O00A Co01 O005 177.88(12) . . ?
O00A Co01 N00D 96.63(12) . . ?
O00A Co01 N00F 86.49(12) . . ?
O00C Co01 O005 87.56(11) . . ?
O00C Co01 O00A 91.92(11) . . ?
O00C Co01 N00D 167.99(12) . . ?
O00C Co01 N00F 95.77(12) . . ?
N00F Co01 N00D 76.41(13) . . ?
C01G O005 Co01 125.9(3) . . ?
C01P O009 Co01 126.4(3) . . ?
C01L O00A Co01 125.8(3) . . ?
C01A O00C Co01 125.9(3) . . ?
C00Q N00D Co01 115.3(3) . . ?
C01M N00D Co01 126.6(3) . . ?
C01M N00D C00Q 117.9(4) . . ?
C00X N00F Co01 126.5(3) . . ?
C00X N00F C01J 117.7(4) . . ?
C01J N00F Co01 115.7(3) . . ?
C00J C00H H00H 119.1 . . ?
C00R C00H H00H 119.1 . . ?
C00R C00H C00J 121.9(4) . . ?
C00Q C00I C00R 118.0(4) . . ?
C00Q C00I C01F 117.1(4) . . ?
C00R C00I C01F 124.9(4) . . ?
C00P C00J C00H 124.3(4) . . ?
C01J C00J C00H 117.5(4) . . ?
C01J C00J C00P 118.2(4) . . ?
C00P C00O H00O 119.7 . . ?
C00P C00O C00X 120.6(4) . . ?
C00X C00O H00O 119.7 . . ?
C00J C00P C00U 123.5(4) . . ?
C00O C00P C00J 117.0(4) . . ?
C00O C00P C00U 119.5(4) . . ?
N00D C00Q C00I 123.9(4) . . ?
N00D C00Q C01J 116.2(4) . . ?
C00I C00Q C01J 119.9(4) . . ?
C00H C00R C00I 121.7(4) . . ?
C00H C00R H00R 119.2 . . ?
C00I C00R H00R 119.2 . . ?
C017 C00S C01F 122.7(4) . . ?
C017 C00S C01K 117.9(4) . . ?
C01K C00S C01F 119.2(4) . . ?
C015 C00U C00P 118.8(4) . . ?
C018 C00U C00P 121.6(4) . . ?
C018 C00U C015 119.5(4) . . ?
N00F C00X C00O 123.1(4) . . ?
N00F C00X H00X 118.5 . . ?
C00O C00X H00X 118.5 . . ?
C00U C015 H015 120.2 . . ?
C01V C015 C00U 119.6(4) . . ?
C01V C015 H015 120.2 . . ?
C00S C017 H017 119.7 . . ?
C00S C017 C01X 120.7(4) . . ?
C01X C017 H017 119.7 . . ?
C00U C018 H018 120.2 . . ?
C024 C018 C00U 119.7(5) . . ?
C024 C018 H018 120.2 . . ?
O00C C01A C01E 125.0(4) . . ?
O00C C01A C01Z 115.9(4) . . ?
C01E C01A C01Z 119.1(4) . . ?
H01A C01B H01B 109.5 . . ?
H01A C01B H01C 109.5 . . ?
H01B C01B H01C 109.5 . . ?
C01G C01B H01A 109.5 . . ?
C01G C01B H01B 109.5 . . ?
C01G C01B H01C 109.5 . . ?
C01A C01E H01E 117.2 . . ?
C01G C01E C01A 125.5(4) . . ?
C01G C01E H01E 117.2 . . ?
C00I C01F C00S 124.9(4) . . ?
C01H C01F C00I 117.0(4) . . ?
C01H C01F C00S 118.1(4) . . ?
O005 C01G C01B 115.8(4) . . ?
O005 C01G C01E 125.3(4) . . ?
C01E C01G C01B 118.9(4) . . ?
C01F C01H H01H 119.4 . . ?
C01F C01H C01M 121.2(4) . . ?
C01M C01H H01H 119.4 . . ?
N00F C01J C00J 123.4(4) . . ?
N00F C01J C00Q 115.6(4) . . ?
C00J C01J C00Q 120.9(4) . . ?
C00S C01K H01K 119.2 . . ?
C00S C01K C02C 121.6(5) . . ?
C02C C01K H01K 119.2 . . ?
O00A C01L C023 125.7(4) . . ?
O00A C01L C026 115.6(4) . . ?
C023 C01L C026 118.6(4) . . ?
N00D C01M C01H 122.7(4) . . ?
N00D C01M H01M 118.7 . . ?
C01H C01M H01M 118.7 . . ?
O009 C01P C023 125.9(4) . . ?
O009 C01P C02A 116.0(5) . . ?
C023 C01P C02A 118.1(5) . . ?
C015 C01V H01V 119.5 . . ?
C028 C01V C015 121.0(5) . . ?
C028 C01V H01V 119.5 . . ?
C017 C01X H01X 119.6 . . ?
C027 C01X C017 120.8(4) . . ?
C027 C01X H01X 119.6 . . ?
C01A C01Z H01D 109.5 . . ?
C01A C01Z H01F 109.5 . . ?
C01A C01Z H01G 109.5 . . ?
H01D C01Z H01F 109.5 . . ?
H01D C01Z H01G 109.5 . . ?
H01F C01Z H01G 109.5 . . ?
C01L C023 H023 117.0 . . ?
C01P C023 C01L 126.0(4) . . ?
C01P C023 H023 117.0 . . ?
C018 C024 H024 119.4 . . ?
C018 C024 C028 121.1(5) . . ?
C028 C024 H024 119.4 . . ?
C01L C026 H02A 109.5 . . ?
C01L C026 H02B 109.5 . . ?
C01L C026 H02C 109.5 . . ?
H02A C026 H02B 109.5 . . ?
H02A C026 H02C 109.5 . . ?
H02B C026 H02C 109.5 . . ?
C01X C027 H027 120.2 . . ?
C01X C027 C02C 119.5(5) . . ?
C02C C027 H027 120.2 . . ?
C01V C028 C024 119.1(5) . . ?
C01V C028 H028 120.5 . . ?
C024 C028 H028 120.5 . . ?
C01P C02A H02D 109.5 . . ?
C01P C02A H02E 109.5 . . ?
C01P C02A H02F 109.5 . . ?
H02D C02A H02E 109.5 . . ?
H02D C02A H02F 109.5 . . ?
H02E C02A H02F 109.5 . . ?
C01K C02C H02G 120.2 . . ?
C027 C02C C01K 119.5(5) . . ?
C027 C02C H02G 120.2 . . ?
Cl03 C01W H01W 108.5 . . ?

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 O005 C01G C01B -172.5(3) . . . . ?
Co01 O005 C01G C01E 7.9(6) . . . . ?
Co01 O009 C01P C023 4.0(7) . . . . ?
Co01 O009 C01P C02A -175.4(3) . . . . ?
Co01 O00A C01L C023 2.8(6) . . . . ?
Co01 O00A C01L C026 -177.7(3) . . . . ?
Co01 O00C C01A C01E -15.9(6) . . . . ?
Co01 O00C C01A C01Z 165.4(3) . . . . ?
Co01 N00D C00Q C00I -174.8(3) . . . . ?
Co01 N00D C00Q C01J 4.8(4) . . . . ?
Co01 N00D C01M C01H 177.4(3) . . . . ?
Co01 N00F C00X C00O -173.3(3) . . . . ?
Co01 N00F C01J C00J 172.6(3) . . . . ?
Co01 N00F C01J C00Q -8.1(4) . . . . ?
O009 C01P C023 C01L -1.8(8) . . . . ?
O00A C01L C023 C01P -2.0(8) . . . . ?
O00C C01A C01E C01G -4.3(7) . . . . ?
N00D C00Q C01J N00F 2.1(5) . . . . ?
N00D C00Q C01J C00J -178.6(4) . . . . ?
C00H C00J C00P C00O -178.1(4) . . . . ?
C00H C00J C00P C00U 1.5(6) . . . . ?
C00H C00J C01J N00F -178.8(3) . . . . ?
C00H C00J C01J C00Q 1.9(6) . . . . ?
C00I C00Q C01J N00F -178.2(3) . . . . ?
C00I C00Q C01J C00J 1.1(6) . . . . ?
C00I C01F C01H C01M 0.0(6) . . . . ?
C00J C00H C00R C00I 0.1(6) . . . . ?
C00J C00P C00U C015 -128.1(4) . . . . ?
C00J C00P C00U C018 55.5(6) . . . . ?
C00O C00P C00U C015 51.4(5) . . . . ?
C00O C00P C00U C018 -124.9(4) . . . . ?
C00P C00J C01J N00F 1.2(6) . . . . ?
C00P C00J C01J C00Q -178.0(4) . . . . ?
C00P C00O C00X N00F 1.3(6) . . . . ?
C00P C00U C015 C01V -178.1(4) . . . . ?
C00P C00U C018 C024 178.4(4) . . . . ?
C00Q N00D C01M C01H 2.7(6) . . . . ?
C00Q C00I C00R C00H 2.9(6) . . . . ?
C00Q C00I C01F C00S -176.8(4) . . . . ?
C00Q C00I C01F C01H 2.8(6) . . . . ?
C00R C00H C00J C00P 177.4(4) . . . . ?
C00R C00H C00J C01J -2.6(6) . . . . ?
C00R C00I C00Q N00D 176.1(4) . . . . ?
C00R C00I C00Q C01J -3.5(6) . . . . ?
C00R C00I C01F C00S 3.9(7) . . . . ?
C00R C00I C01F C01H -176.5(4) . . . . ?
C00S C017 C01X C027 -0.3(7) . . . . ?
C00S C01F C01H C01M 179.7(4) . . . . ?
C00S C01K C02C C027 -0.3(8) . . . . ?
C00U C015 C01V C028 0.5(6) . . . . ?
C00U C018 C024 C028 -1.3(7) . . . . ?
C00X N00F C01J C00J -3.1(6) . . . . ?
C00X N00F C01J C00Q 176.2(3) . . . . ?
C00X C00O C00P C00J -3.1(6) . . . . ?
C00X C00O C00P C00U 177.3(4) . . . . ?
C015 C00U C018 C024 2.1(6) . . . . ?
C015 C01V C028 C024 0.2(7) . . . . ?
C017 C00S C01F C00I 43.7(7) . . . . ?
C017 C00S C01F C01H -135.9(5) . . . . ?
C017 C00S C01K C02C 0.3(7) . . . . ?
C017 C01X C027 C02C 0.3(8) . . . . ?
C018 C00U C015 C01V -1.7(6) . . . . ?
C018 C024 C028 C01V 0.2(7) . . . . ?
C01A C01E C01G O005 8.6(7) . . . . ?
C01A C01E C01G C01B -171.0(4) . . . . ?
C01F C00I C00Q N00D -3.2(6) . . . . ?
C01F C00I C00Q C01J 177.1(4) . . . . ?
C01F C00I C00R C00H -177.8(4) . . . . ?
C01F C00S C017 C01X 175.6(4) . . . . ?
C01F C00S C01K C02C -175.5(5) . . . . ?
C01F C01H C01M N00D -3.0(7) . . . . ?
C01J N00F C00X C00O 1.9(6) . . . . ?
C01J C00J C00P C00O 1.9(6) . . . . ?
C01J C00J C00P C00U -178.5(4) . . . . ?
C01K C00S C017 C01X 0.0(7) . . . . ?
C01K C00S C01F C00I -140.7(5) . . . . ?
C01K C00S C01F C01H 39.7(6) . . . . ?
C01M N00D C00Q C00I 0.5(6) . . . . ?
C01M N00D C00Q C01J -179.9(4) . . . . ?
C01X C027 C02C C01K 0.0(8) . . . . ?
C01Z C01A C01E C01G 174.4(4) . . . . ?
C026 C01L C023 C01P 178.5(4) . . . . ?
C02A C01P C023 C01L 177.6(4) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 1.694
0 1 1 1.426
2 0 6 7.255

_platon_squeeze_details          
;
TITL p-1-2 P -1 R = 0.08 New:I2/a
CELL   16.2739   19.5624   22.3063     90.00    110.57     90.00
SPGR I2/a
# Solvent Accessible Volume =       855
# Electrons Found in S.A.V. =       217
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.064 0.967 0.018 !       3.13 eA-3
C102 0.981 0.968 0.062 !       2.46 eA-3
C103 0.450 1.003 0.000 !       2.46 eA-3
C104 0.409 0.504 0.470 !       2.45 eA-3
C105 0.484 0.999 0.016 !       2.44 eA-3
C106 0.315 0.033 0.025 !       2.40 eA-3
C107 0.574 0.549 0.457 !       2.07 eA-3
C108 0.914 0.044-0.002 !       1.98 eA-3
C109 0.409 0.015 0.034 !       1.90 eA-3
C110 0.264 0.484 0.489 !       1.90 eA-3
C111 0.959 0.953 0.075 !       1.75 eA-3
C112 0.557 0.486 0.472 !       1.72 eA-3
C113 0.044 0.984 0.086 !       1.68 eA-3
C114 0.410 0.468 0.492 !       1.44 eA-3
Q115 0.201 0.503 0.450 !       1.39 eA-3
C116 0.991 0.453 0.455 !       1.35 eA-3
Q117 0.671 0.920 0.000 !       1.33 eA-3
C118 0.947 0.924 0.023 !       1.32 eA-3
Q119 0.843 0.017 0.046 !       1.28 eA-3
Q120 0.981 0.032 0.075 !       1.26 eA-3
C121 0.473 0.946 0.039 !       1.26 eA-3
C122 0.812 0.941 0.069 !       1.26 eA-3
C123 0.381 0.533 0.448 !       1.25 eA-3
C124 0.220 0.061 0.013 !       1.22 eA-3
Q125 0.343 0.952 0.460 !       1.20 eA-3
C126 0.893 0.967 0.070 !       1.20 eA-3
C127 0.875 0.017 0.008 !       1.18 eA-3
C128 0.375 0.517 0.508 !       1.18 eA-3
Q129 0.326 0.283 0.109 !       1.15 eA-3
C130 0.687 0.076 0.001 !       1.13 eA-3
Q131 0.547 1.003 0.137 !       1.13 eA-3
Q132 0.499 0.096 0.051 !       1.12 eA-3
C133 0.638 0.046 0.022 !       1.11 eA-3
Q134 0.575 0.363 0.478 !       1.10 eA-3
Q135 0.971 0.109 0.093 !       1.09 eA-3
Q136 0.858 0.515 0.226 !       1.08 eA-3
Q137 0.516 0.266 0.185 !       1.08 eA-3
Q138 0.449 0.704 0.098 !       1.07 eA-3
C139 0.926 0.455 0.376 !       1.07 eA-3
Q140 0.126 0.266 0.487 !       1.07 eA-3
Q141 0.977 0.109 0.055 !       1.06 eA-3
C142 0.203 0.409 0.469 !       1.06 eA-3
Q143 0.174 0.954 0.225 !       1.06 eA-3
C144 0.988 0.936 0.010 !       1.06 eA-3
Q145 0.731 0.626 0.383 !       1.05 eA-3
Q146 0.077 0.111 0.171 !       1.05 eA-3
Q147 0.062 0.922 0.039 !       1.05 eA-3
C148 0.864 0.465 0.519 !       1.05 eA-3
Q149 0.444 0.933 0.068 !       1.05 eA-3
Q150 0.667 0.234 0.220 !       1.05 eA-3
Q151 0.282 0.123 0.085 !       1.04 eA-3
Q152 0.841 0.748 0.148 !       1.03 eA-3
Q153 0.295 0.549 0.100 !       1.03 eA-3
Q154 0.237 0.077 0.072 !       1.03 eA-3
Q155 0.953 0.638 0.110 !       1.03 eA-3
C156 0.956 0.439 0.363 !       1.03 eA-3
Q157 0.126 0.362 0.061 !       1.03 eA-3
Q158 0.533 0.095 0.203 !       1.02 eA-3
Q159 0.685 0.623 0.019 !       1.02 eA-3
Q160 0.256 0.518 0.446 !       1.02 eA-3
Q161 0.680 0.065 0.056 !       1.02 eA-3
Q162 0.635 0.030 0.370 !       1.02 eA-3
Q163 0.316 0.907 0.045 !       1.02 eA-3
C164 0.312 0.532 0.481 !       1.01 eA-3
Q165 0.682 0.971 0.256 !       1.01 eA-3
Q166 0.361 0.894 0.038 !       1.01 eA-3
Q167 0.017 0.082 0.045 !       1.00 eA-3
Q168 0.469 0.125 0.024 !       1.00 eA-3
Q169 0.607 0.565 0.078 !       0.99 eA-3
Q170 0.195 0.986 0.067 !       0.99 eA-3
Q171 0.738 0.049 0.066 !       0.99 eA-3
Q172 0.026 0.127 0.065 !       0.99 eA-3
Q173 0.451 0.109 0.110 !       0.99 eA-3
Q174 0.481 0.923 0.393 !       0.98 eA-3
Q175 0.781 0.422 0.076 !       0.98 eA-3
Q176 0.342 0.191 0.210 !       0.98 eA-3
Q177 0.970 0.092 0.229 !       0.98 eA-3
Q178 0.184 0.578 0.074 !       0.98 eA-3
Q179 0.422 0.763 0.054 !       0.97 eA-3
Q180 0.722 0.080 0.093 !       0.97 eA-3
Q181 0.771 0.718 0.389 !       0.97 eA-3
Q182 0.108 0.574 0.473 !       0.97 eA-3
Q183 0.842 0.845 0.064 !       0.97 eA-3
Q184 0.670 0.704 0.377 !       0.96 eA-3
Q185 0.997 0.467 0.336 !       0.96 eA-3
Q186 0.906 0.923 0.469 !       0.96 eA-3
Q187 0.971 0.280 0.180 !       0.96 eA-3
Q188 0.150 0.047 0.034 !       0.96 eA-3
C189 0.109 0.918 0.980 !       0.96 eA-3
Q190 0.717 0.406 0.008 !       0.96 eA-3
Q191 0.499 0.061 0.295 !       0.95 eA-3
Q192 0.392 0.763 0.311 !       0.95 eA-3
Q193 0.931 0.689 0.143 !       0.95 eA-3
Q194 0.393 0.060 0.157 !       0.95 eA-3
Q195 0.358 0.126 0.029 !       0.94 eA-3
Q196 0.515 0.860 0.267 !       0.94 eA-3
Q197 0.033 0.201 0.171 !       0.94 eA-3
C198 0.347 0.076 0.043 !       0.94 eA-3
Q199 0.548 0.502 0.024 !       0.94 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.000 0.000 430 109 ' '
2 -0.009 0.500 0.500 430 109 ' '

_platon_squeeze_void_probe_radius 1.20

_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 2173145'
loop_
_audit_author_name
_audit_author_address
'peng guo'
;fuzhou university
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H34 Co N2 O4'
_chemical_formula_weight         629.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   14.962(2)
_cell_length_b                   8.3869(9)
_cell_length_c                   25.544(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.204(4)
_cell_angle_gamma                90
_cell_volume                     3196.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    46044
_cell_measurement_theta_min      2.556
_cell_measurement_theta_max      2.556

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.579
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43751
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.557
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_full        25.037
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5584
_reflns_number_gt                3672
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+2.8319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5584
_refine_ls_number_parameters     409
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1640
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.91989(4) 0.49875(7) 0.34201(2) 0.0456(2) Uani 1 1 d . U . . .
O1 O 0.9338(2) 0.6952(4) 0.39417(12) 0.0660(9) Uani 1 1 d . . . . .
O2 O 0.9462(2) 0.3378(5) 0.28302(14) 0.0751(10) Uani 1 1 d . . . . .
O3 O 0.9353(6) 0.7392(13) 0.3099(4) 0.0568(19) Uani 0.6 1 d . . P . .
O3A O 0.9044(9) 0.755(2) 0.3132(8) 0.049(4) Uani 0.3 1 d . . P . .
O4 O 1.0577(8) 0.4728(11) 0.3180(4) 0.0568(19) Uani 0.6 1 d . U P . .
O4A O 1.0642(14) 0.4298(18) 0.3297(5) 0.042(4) Uani 0.3 1 d . . P . .
N1 N 0.8974(2) 0.3604(4) 0.40935(12) 0.0424(8) Uani 1 1 d . . . . .
N2 N 0.7805(2) 0.4660(4) 0.33233(13) 0.0430(8) Uani 1 1 d . . . . .
C1 C 0.9565(3) 0.3164(5) 0.44819(16) 0.0479(10) Uani 1 1 d . . . . .
C2 C 0.4943(3) 0.4234(6) 0.33676(17) 0.0531(11) Uani 1 1 d . . . . .
C3 C 0.8081(3) 0.3424(4) 0.41607(15) 0.0431(9) Uani 1 1 d . . . . .
C4 C 0.5938(3) 0.4311(5) 0.33609(16) 0.0497(10) Uani 1 1 d . . . . .
C5 C 0.6525(3) 0.3790(5) 0.37875(16) 0.0470(10) Uani 1 1 d . . . . .
C6 C 0.8398(3) 0.2308(5) 0.50333(16) 0.0492(10) Uani 1 1 d . . . . .
C7 C 0.7241(3) 0.5114(5) 0.29201(16) 0.0489(10) Uani 1 1 d . . . . .
C8 C 0.7753(3) 0.2753(5) 0.46186(15) 0.0462(10) Uani 1 1 d . . . . .
C9 C 0.7450(3) 0.3959(4) 0.37440(15) 0.0428(9) Uani 1 1 d . . . . .
C10 C 0.9403(5) 0.9674(6) 0.3698(3) 0.094(2) Uani 1 1 d . . . . .
H10A H 0.963471 0.979788 0.405618 0.141 Uiso 1 1 calc R U . . .
H10B H 0.980095 1.017574 0.347017 0.141 Uiso 1 1 calc R U . . .
H10C H 0.882221 1.016265 0.365113 0.141 Uiso 1 1 calc R U . . .
C11 C 0.7429(5) -0.0310(8) 0.6049(3) 0.098(2) Uani 1 1 d . . . . .
H11A H 0.708792 -0.123399 0.606315 0.118 Uiso 1 1 calc R U . . .
C12 C 0.5547(8) 0.8329(12) 0.4538(4) 0.153(4) Uani 1 1 d D U . . .
H12A H 0.498749 0.871973 0.460965 0.184 Uiso 1 1 calc R U . . .
C13 C 0.6810(8) 0.8180(13) 0.4034(5) 0.169(4) Uani 1 1 d D U . . .
H13A H 0.712537 0.839822 0.374171 0.203 Uiso 1 1 calc R U . . .
C14 C 0.7216(9) 0.7362(13) 0.4440(5) 0.158(4) Uani 1 1 d D U . . .
H14A H 0.781087 0.707839 0.441008 0.189 Uiso 1 1 calc R U . . .
C15 C 0.6008(10) 0.7406(16) 0.4903(6) 0.190(5) Uani 1 1 d D U . . .
H15A H 0.571744 0.708051 0.519405 0.228 Uiso 1 1 calc R U . . .
C16 C 0.6869(9) 0.6932(14) 0.4865(5) 0.172(4) Uani 1 1 d . U . . .
H16A H 0.718422 0.634357 0.512652 0.207 Uiso 1 1 calc R U . . .
C17 C 0.5462(10) 0.9526(19) 0.3640(5) 0.271(8) Uani 1 1 d D U . . .
H17A H 0.584929 0.962494 0.335761 0.406 Uiso 1 1 calc R U . . .
H17B H 0.493113 0.895327 0.351899 0.406 Uiso 1 1 calc R U . . .
H17C H 0.530057 1.056840 0.375588 0.406 Uiso 1 1 calc R U . . .
C18 C 0.9279(3) 0.2540(5) 0.49607(17) 0.0534(11) Uani 1 1 d . . . . .
H18A H 0.970628 0.228445 0.523053 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8142(3) 0.1658(5) 0.55398(16) 0.0534(11) Uani 1 1 d . . . . .
C20 C 0.6230(3) 0.3088(6) 0.42545(17) 0.0570(11) Uani 1 1 d . . . . .
H20A H 0.561960 0.295698 0.428703 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6821(3) 0.2607(6) 0.46516(18) 0.0561(11) Uani 1 1 d . . . . .
H21A H 0.660599 0.217174 0.495264 0.067 Uiso 1 1 calc R U . . .
C22 C 0.9325(3) 0.7918(6) 0.3567(2) 0.0605(12) Uani 1 1 d . . . . .
C23 C 0.4437(3) 0.3402(6) 0.29857(18) 0.0617(12) Uani 1 1 d . . . . .
H23A H 0.471476 0.282504 0.273227 0.074 Uiso 1 1 calc R U . . .
C24 C 1.0290(3) 0.3646(6) 0.28780(18) 0.0604(12) Uani 1 1 d . U . . .
C25 C 0.6316(3) 0.4947(5) 0.29287(17) 0.0534(11) Uani 1 1 d . . . . .
H25A H 0.594646 0.526921 0.263930 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7627(4) 0.5803(7) 0.24425(18) 0.0713(14) Uani 1 1 d . . . . .
H26A H 0.714984 0.607390 0.218631 0.107 Uiso 1 1 calc R U . . .
H26B H 0.796573 0.674352 0.253938 0.107 Uiso 1 1 calc R U . . .
H26C H 0.801283 0.503152 0.229660 0.107 Uiso 1 1 calc R U . . .
C27 C 0.3501(3) 0.3437(7) 0.2984(2) 0.0756(16) Uani 1 1 d . . . . .
H27A H 0.315708 0.287386 0.272851 0.091 Uiso 1 1 calc R U . . .
C28 C 1.0546(3) 0.3329(6) 0.4419(2) 0.0652(13) Uani 1 1 d . . . . .
H28A H 1.087761 0.296150 0.473208 0.098 Uiso 1 1 calc R U . . .
H28B H 1.070396 0.270297 0.412533 0.098 Uiso 1 1 calc R U . . .
H28C H 1.068586 0.442840 0.436035 0.098 Uiso 1 1 calc R U . . .
C29 C 0.8426(3) 0.2404(6) 0.60062(18) 0.0650(13) Uani 1 1 d . . . . .
H29A H 0.876339 0.333431 0.599647 0.078 Uiso 1 1 calc R U . . .
C30 C 0.4510(3) 0.5058(6) 0.3743(2) 0.0663(13) Uani 1 1 d . . . . .
H30A H 0.484431 0.559980 0.400803 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3088(3) 0.4280(8) 0.3349(2) 0.0732(15) Uani 1 1 d . . . . .
H31A H 0.246568 0.430433 0.333937 0.088 Uiso 1 1 calc R U . . .
C32 C 0.8221(4) 0.1799(8) 0.6485(2) 0.0798(16) Uani 1 1 d . . . . .
H32A H 0.841649 0.231457 0.679458 0.096 Uiso 1 1 calc R U . . .
C33 C 1.0901(4) 0.2799(9) 0.2520(3) 0.101(2) Uani 1 1 d . . . . .
H33A H 1.150938 0.312765 0.260514 0.151 Uiso 1 1 calc R U . . .
H33B H 1.085368 0.166746 0.256813 0.151 Uiso 1 1 calc R U . . .
H33C H 1.072813 0.306488 0.216179 0.151 Uiso 1 1 calc R U . . .
C34 C 0.7624(4) 0.0293(6) 0.5569(2) 0.0810(17) Uani 1 1 d . . . . .
H34A H 0.740787 -0.021860 0.526298 0.097 Uiso 1 1 calc R U . . .
C35 C 0.3582(4) 0.5088(7) 0.3730(2) 0.0777(16) Uani 1 1 d . . . . .
H35A H 0.329711 0.566088 0.398113 0.093 Uiso 1 1 calc R U . . .
C36 C 0.7724(5) 0.0421(8) 0.6497(2) 0.0847(17) Uani 1 1 d . . . . .
H36A H 0.759033 -0.000725 0.681821 0.102 Uiso 1 1 calc R U . . .
C37 C 0.5896(9) 0.8722(15) 0.4044(6) 0.202(5) Uani 1 1 d D 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 O2 2.082(3) . ?
Co1 N2 2.100(3) . ?
Co1 O1 2.119(3) . ?
Co1 N1 2.122(3) . ?
Co1 O3 2.196(12) . ?
Co1 O4 2.205(12) . ?
Co1 O3A 2.28(2) . ?
Co1 O4A 2.28(2) . ?
Co1 C24 2.486(5) . ?
Co1 C22 2.491(5) . ?
O1 C22 1.254(6) . ?
O2 C24 1.256(6) . ?
O3 O3A 0.494(15) . ?
O3 C22 1.277(11) . ?
O3A C22 1.199(19) . ?
O4 O4A 0.473(15) . ?
O4 C24 1.246(11) . ?
O4A C24 1.279(16) . ?
N1 C1 1.332(5) . ?
N1 C3 1.367(5) . ?
N2 C7 1.337(5) . ?
N2 C9 1.366(5) . ?
C1 C18 1.425(6) . ?
C1 C28 1.494(6) . ?
C2 C23 1.379(6) . ?
C2 C30 1.382(7) . ?
C2 C4 1.492(6) . ?
C3 C8 1.418(6) . ?
C3 C9 1.442(5) . ?
C4 C25 1.384(6) . ?
C4 C5 1.418(6) . ?
C5 C9 1.403(6) . ?
C5 C20 1.429(6) . ?
C6 C18 1.358(6) . ?
C6 C8 1.430(6) . ?
C6 C19 1.480(6) . ?
C7 C25 1.394(6) . ?
C7 C26 1.503(6) . ?
C8 C21 1.408(6) . ?
C10 C22 1.513(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C36 1.344(8) . ?
C11 C34 1.376(8) . ?
C11 H11A 0.9300 . ?
C12 C15 1.361(15) . ?
C12 C37 1.436(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.351(14) . ?
C13 C37 1.443(12) . ?
C13 H13A 0.9300 . ?
C14 C16 1.289(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.358(15) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C37 1.359(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9300 . ?
C19 C29 1.385(6) . ?
C19 C34 1.388(7) . ?
C20 C21 1.357(6) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C23 C27 1.402(7) . ?
C23 H23A 0.9300 . ?
C24 C33 1.516(7) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C31 1.354(8) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C32 1.379(7) . ?
C29 H29A 0.9300 . ?
C30 C35 1.387(7) . ?
C30 H30A 0.9300 . ?
C31 C35 1.358(8) . ?
C31 H31A 0.9300 . ?
C32 C36 1.376(8) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 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
O2 Co1 N2 93.96(13) . . ?
O2 Co1 O1 160.71(14) . . ?
N2 Co1 O1 103.09(13) . . ?
O2 Co1 N1 106.38(14) . . ?
N2 Co1 N1 78.98(12) . . ?
O1 Co1 N1 85.95(12) . . ?
O2 Co1 O3 107.1(3) . . ?
N2 Co1 O3 101.9(2) . . ?
O1 Co1 O3 60.8(3) . . ?
N1 Co1 O3 146.3(3) . . ?
O2 Co1 O4 60.3(3) . . ?
N2 Co1 O4 153.5(3) . . ?
O1 Co1 O4 101.6(3) . . ?
N1 Co1 O4 112.3(2) . . ?
O3 Co1 O4 82.0(3) . . ?
O2 Co1 O3A 113.4(5) . . ?
N2 Co1 O3A 90.5(4) . . ?
O1 Co1 O3A 58.2(5) . . ?
N1 Co1 O3A 139.4(4) . . ?
O3 Co1 O3A 12.5(4) . . ?
O4 Co1 O3A 94.5(4) . . ?
O2 Co1 O4A 60.3(4) . . ?
N2 Co1 O4A 153.3(4) . . ?
O1 Co1 O4A 103.5(4) . . ?
N1 Co1 O4A 100.5(3) . . ?
O3 Co1 O4A 93.1(4) . . ?
O4 Co1 O4A 12.0(4) . . ?
O3A Co1 O4A 105.6(5) . . ?
O2 Co1 C24 30.30(14) . . ?
N2 Co1 C24 124.22(15) . . ?
O1 Co1 C24 131.59(15) . . ?
N1 Co1 C24 110.72(14) . . ?
O3 Co1 C24 96.7(3) . . ?
O4 Co1 C24 30.1(3) . . ?
O3A Co1 C24 107.6(4) . . ?
O4A Co1 C24 30.8(4) . . ?
O2 Co1 C22 137.06(17) . . ?
N2 Co1 C22 102.13(14) . . ?
O1 Co1 C22 30.21(14) . . ?
N1 Co1 C22 115.61(15) . . ?
O3 Co1 C22 30.8(3) . . ?
O4 Co1 C22 94.4(3) . . ?
O3A Co1 C22 28.7(5) . . ?
O4A Co1 C22 102.1(4) . . ?
C24 Co1 C22 118.99(17) . . ?
C22 O1 Co1 91.5(3) . . ?
C24 O2 Co1 92.9(3) . . ?
O3A O3 C22 70(3) . . ?
O3A O3 Co1 93(4) . . ?
C22 O3 Co1 87.5(7) . . ?
O3 O3A C22 88(3) . . ?
O3 O3A Co1 74(4) . . ?
C22 O3A Co1 85.6(12) . . ?
O4A O4 C24 83(3) . . ?
O4A O4 Co1 93(4) . . ?
C24 O4 Co1 87.5(7) . . ?
O4 O4A C24 75(3) . . ?
O4 O4A Co1 75(4) . . ?
C24 O4A Co1 83.6(10) . . ?
C1 N1 C3 118.5(3) . . ?
C1 N1 Co1 128.3(3) . . ?
C3 N1 Co1 112.1(2) . . ?
C7 N2 C9 117.9(3) . . ?
C7 N2 Co1 128.2(3) . . ?
C9 N2 Co1 113.8(2) . . ?
N1 C1 C18 121.1(4) . . ?
N1 C1 C28 119.9(4) . . ?
C18 C1 C28 119.0(4) . . ?
C23 C2 C30 118.9(4) . . ?
C23 C2 C4 120.6(4) . . ?
C30 C2 C4 120.4(4) . . ?
N1 C3 C8 123.3(4) . . ?
N1 C3 C9 117.8(4) . . ?
C8 C3 C9 119.0(4) . . ?
C25 C4 C5 117.8(4) . . ?
C25 C4 C2 119.5(4) . . ?
C5 C4 C2 122.7(4) . . ?
C9 C5 C4 117.8(4) . . ?
C9 C5 C20 118.3(4) . . ?
C4 C5 C20 123.8(4) . . ?
C18 C6 C8 118.1(4) . . ?
C18 C6 C19 119.2(4) . . ?
C8 C6 C19 122.7(4) . . ?
N2 C7 C25 122.0(4) . . ?
N2 C7 C26 118.4(4) . . ?
C25 C7 C26 119.5(4) . . ?
C21 C8 C3 119.2(4) . . ?
C21 C8 C6 123.4(4) . . ?
C3 C8 C6 117.3(4) . . ?
N2 C9 C5 123.2(3) . . ?
N2 C9 C3 116.3(4) . . ?
C5 C9 C3 120.4(4) . . ?
C22 C10 H10A 109.5 . . ?
C22 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C22 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C11 C34 120.8(6) . . ?
C36 C11 H11A 119.6 . . ?
C34 C11 H11A 119.6 . . ?
C15 C12 C37 122.2(13) . . ?
C15 C12 H12A 118.9 . . ?
C37 C12 H12A 118.9 . . ?
C14 C13 C37 121.3(13) . . ?
C14 C13 H13A 119.4 . . ?
C37 C13 H13A 119.4 . . ?
C16 C14 C13 127.1(14) . . ?
C16 C14 H14A 116.4 . . ?
C13 C14 H14A 116.4 . . ?
C16 C15 C12 123.7(14) . . ?
C16 C15 H15A 118.2 . . ?
C12 C15 H15A 118.2 . . ?
C14 C16 C15 114.8(15) . . ?
C14 C16 H16A 122.6 . . ?
C15 C16 H16A 122.6 . . ?
C37 C17 H17A 109.5 . . ?
C37 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C37 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C18 C1 121.7(4) . . ?
C6 C18 H18A 119.2 . . ?
C1 C18 H18A 119.2 . . ?
C29 C19 C34 117.6(4) . . ?
C29 C19 C6 120.2(4) . . ?
C34 C19 C6 122.2(4) . . ?
C21 C20 C5 121.5(4) . . ?
C21 C20 H20A 119.3 . . ?
C5 C20 H20A 119.3 . . ?
C20 C21 C8 121.6(4) . . ?
C20 C21 H21A 119.2 . . ?
C8 C21 H21A 119.2 . . ?
O3A C22 O1 121.7(11) . . ?
O3A C22 O3 22.7(7) . . ?
O1 C22 O3 119.4(7) . . ?
O3A C22 C10 118.2(11) . . ?
O1 C22 C10 117.6(5) . . ?
O3 C22 C10 122.5(7) . . ?
O3A C22 Co1 65.7(11) . . ?
O1 C22 Co1 58.2(2) . . ?
O3 C22 Co1 61.7(6) . . ?
C10 C22 Co1 175.8(4) . . ?
C2 C23 C27 119.2(5) . . ?
C2 C23 H23A 120.4 . . ?
C27 C23 H23A 120.4 . . ?
O2 C24 O4 118.9(7) . . ?
O2 C24 O4A 120.0(10) . . ?
O4 C24 O4A 21.6(7) . . ?
O2 C24 C33 119.5(5) . . ?
O4 C24 C33 121.2(7) . . ?
O4A C24 C33 118.3(10) . . ?
O2 C24 Co1 56.7(2) . . ?
O4 C24 Co1 62.4(6) . . ?
O4A C24 Co1 65.7(10) . . ?
C33 C24 Co1 176.0(4) . . ?
C4 C25 C7 121.0(4) . . ?
C4 C25 H25A 119.5 . . ?
C7 C25 H25A 119.5 . . ?
C7 C26 H26A 109.5 . . ?
C7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C27 C23 121.0(5) . . ?
C31 C27 H27A 119.5 . . ?
C23 C27 H27A 119.5 . . ?
C1 C28 H28A 109.5 . . ?
C1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C29 C32 121.5(5) . . ?
C19 C29 H29A 119.3 . . ?
C32 C29 H29A 119.3 . . ?
C2 C30 C35 120.7(5) . . ?
C2 C30 H30A 119.6 . . ?
C35 C30 H30A 119.6 . . ?
C27 C31 C35 120.1(5) . . ?
C27 C31 H31A 119.9 . . ?
C35 C31 H31A 119.9 . . ?
C36 C32 C29 119.1(5) . . ?
C36 C32 H32A 120.5 . . ?
C29 C32 H32A 120.5 . . ?
C24 C33 H33A 109.5 . . ?
C24 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C24 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C34 C19 120.5(5) . . ?
C11 C34 H34A 119.7 . . ?
C19 C34 H34A 119.7 . . ?
C31 C35 C30 120.0(5) . . ?
C31 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C11 C36 C32 120.5(5) . . ?
C11 C36 H36A 119.8 . . ?
C32 C36 H36A 119.8 . . ?
C17 C37 C12 126.7(12) . . ?
C17 C37 C13 122.8(11) . . ?
C12 C37 C13 110.5(12) . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.066

