# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_22019009zghy2_0m
_database_code_depnum_ccdc_archive 'CCDC 1889314'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan'
;Ocean University of China
China
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H56 Co4 N12 O20'
_chemical_formula_sum            'C72 H56 Co4 N12 O20'
_chemical_formula_weight         1645.00
_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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   11.0719(7)
_cell_length_b                   13.1489(10)
_cell_length_c                   11.7587(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.256(2)
_cell_angle_gamma                90
_cell_volume                     1694.13(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1690
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.580
_cell_measurement_theta_min      2.363
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1549 before and 0.0778 after correction. The Ratio of minimum to maximum transmission is 0.9018. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9099
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_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                1979
_reflns_number_total             3417
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.064
_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)+(0.0177P)²+0.9375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_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 0.54975(6) 0.19656(6) 0.75667(5) 0.0222(2) Uani 1 1 d . . . . .
O1 O 0.3209(3) 0.3528(3) 0.6628(3) 0.0302(9) Uani 1 1 d . . . . .
O2 O 0.5220(3) 0.3349(3) 0.7092(3) 0.0293(9) Uani 1 1 d . . . . .
O3 O 0.7480(3) 0.7583(3) 0.6422(3) 0.0294(9) Uani 1 1 d . . . . .
O4 O 0.7985(3) 0.6155(3) 0.7347(3) 0.0310(9) Uani 1 1 d . . . . .
O5 O 0.3050(3) 0.7153(3) 0.4853(3) 0.0281(9) Uani 1 1 d . . . . .
N1 N 0.4374(3) 0.1024(3) 0.6548(3) 0.0236(10) Uani 1 1 d . . . . .
N2 N 0.2830(3) 0.0349(3) 0.5425(3) 0.0206(10) Uani 1 1 d . . . . .
N3 N 0.0118(3) 0.6888(3) 0.5870(3) 0.0232(10) Uani 1 1 d . . . . .
C1 C 0.5949(4) 0.6319(4) 0.6430(4) 0.0208(12) Uani 1 1 d . . . . .
C2 C 0.7210(4) 0.6732(4) 0.6736(4) 0.0216(12) Uani 1 1 d . . . . .
C3 C 0.5686(4) 0.5331(4) 0.6703(3) 0.0209(12) Uani 1 1 d . . . . .
H3 H 0.631167 0.491272 0.709384 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4510(4) 0.4940(4) 0.6413(4) 0.0169(11) Uani 1 1 d . . . . .
C5 C 0.4260(5) 0.3859(4) 0.6731(4) 0.0241(12) Uani 1 1 d . . . . .
C6 C 0.3607(4) 0.5540(4) 0.5830(4) 0.0227(12) Uani 1 1 d . . . . .
H6 H 0.280272 0.528206 0.563746 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3877(4) 0.6519(4) 0.5527(4) 0.0223(12) Uani 1 1 d . . . . .
C8 C 0.5040(4) 0.6922(4) 0.5819(3) 0.0217(11) Uani 1 1 d . . . . .
H8 H 0.521489 0.759759 0.560568 0.026 Uiso 1 1 calc R . . . .
C9 C 0.1819(4) 0.6960(4) 0.4849(4) 0.0209(11) Uani 1 1 d . . . . .
C10 C 0.1309(4) 0.7027(4) 0.5842(4) 0.0250(12) Uani 1 1 d . . . . .
H10 H 0.182328 0.717849 0.653980 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1091(5) 0.6760(4) 0.3821(4) 0.0346(14) Uani 1 1 d . . . . .
H11 H 0.142500 0.671299 0.312238 0.041 Uiso 1 1 calc R . . . .
C12 C -0.0136(5) 0.6630(5) 0.3846(4) 0.0402(16) Uani 1 1 d . . . . .
H12 H -0.067079 0.650063 0.315451 0.048 Uiso 1 1 calc R . . . .
C13 C -0.0589(4) 0.6688(4) 0.4870(4) 0.0328(14) Uani 1 1 d . . . . .
H13 H -0.143797 0.658148 0.487118 0.039 Uiso 1 1 calc R . . . .
C14 C 0.3298(4) 0.1195(4) 0.5929(4) 0.0234(12) Uani 1 1 d . . . . .
H14 H 0.290891 0.184024 0.585449 0.028 Uiso 1 1 calc R . . . .
C15 C 0.4596(5) 0.0008(4) 0.6401(4) 0.0356(14) Uani 1 1 d . . . . .
H15 H 0.531079 -0.034467 0.672943 0.043 Uiso 1 1 calc R . . . .
C16 C 0.3636(5) -0.0416(4) 0.5712(5) 0.0373(14) Uani 1 1 d . . . . .
H16 H 0.354806 -0.110703 0.547945 0.045 Uiso 1 1 calc R . . . .
C17 C 0.1645(4) 0.0251(4) 0.4693(4) 0.0267(13) Uani 1 1 d . . . . .
H17A H 0.168269 -0.031769 0.414818 0.032 Uiso 1 1 calc R . . . .
H17B H 0.147448 0.088236 0.423881 0.032 Uiso 1 1 calc R . . . .
C18 C 0.0615(4) 0.0062(4) 0.5382(4) 0.0287(13) Uani 1 1 d . . . . .
H18A H 0.056566 0.063812 0.591537 0.034 Uiso 1 1 calc R . . . .
H18B H 0.079365 -0.056104 0.584903 0.034 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.915(3) . ?
Co1 O4 1.980(3) 2_646 ?
Co1 N1 2.022(4) . ?
Co1 N3 2.053(3) 2_546 ?
O1 C5 1.231(5) . ?
O2 C5 1.277(5) . ?
O3 C2 1.229(6) . ?
O4 C2 1.285(5) . ?
O5 C7 1.398(5) . ?
O5 C9 1.386(5) . ?
N1 C14 1.322(5) . ?
N1 C15 1.374(6) . ?
N2 C14 1.330(6) . ?
N2 C16 1.354(6) . ?
N2 C17 1.468(5) . ?
N3 C10 1.336(5) . ?
N3 C13 1.342(5) . ?
C1 C2 1.494(6) . ?
C1 C3 1.379(7) . ?
C1 C8 1.396(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(6) . ?
C4 C5 1.505(7) . ?
C4 C6 1.377(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(7) . ?
C7 C8 1.390(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(6) . ?
C9 C11 1.378(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.374(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.360(7) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.511(6) . ?
C18 C18 1.529(8) 3_556 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

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 O4 128.74(14) . 2_646 ?
O2 Co1 N1 110.46(15) . . ?
O2 Co1 N3 104.39(15) . 2_546 ?
O4 Co1 N1 98.41(15) 2_646 . ?
O4 Co1 N3 108.40(14) 2_646 2_546 ?
N1 Co1 N3 104.19(15) . 2_546 ?
C5 O2 Co1 133.4(3) . . ?
C2 O4 Co1 101.8(3) . 2_656 ?
C9 O5 C7 117.2(4) . . ?
C14 N1 Co1 130.6(4) . . ?
C14 N1 C15 105.0(4) . . ?
C15 N1 Co1 124.3(3) . . ?
C14 N2 C16 108.0(4) . . ?
C14 N2 C17 126.3(4) . . ?
C16 N2 C17 125.6(4) . . ?
C10 N3 Co1 118.0(3) . 2_556 ?
C10 N3 C13 117.4(4) . . ?
C13 N3 Co1 124.6(3) . 2_556 ?
C3 C1 C2 120.5(4) . . ?
C3 C1 C8 119.7(4) . . ?
C8 C1 C2 119.8(5) . . ?
O3 C2 O4 122.2(4) . . ?
O3 C2 C1 121.2(5) . . ?
O4 C2 C1 116.5(5) . . ?
C1 C3 H3 119.6 . . ?
C1 C3 C4 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 119.1(4) . . ?
C6 C4 C3 119.7(5) . . ?
C6 C4 C5 121.2(4) . . ?
O1 C5 O2 125.2(5) . . ?
O1 C5 C4 121.0(4) . . ?
O2 C5 C4 113.8(4) . . ?
C4 C6 H6 120.2 . . ?
C4 C6 C7 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 O5 123.7(4) . . ?
C6 C7 C8 121.3(4) . . ?
C8 C7 O5 114.9(4) . . ?
C1 C8 H8 120.6 . . ?
C7 C8 C1 118.9(5) . . ?
C7 C8 H8 120.6 . . ?
C10 C9 O5 120.7(4) . . ?
C10 C9 C11 119.9(4) . . ?
C11 C9 O5 119.3(4) . . ?
N3 C10 C9 122.7(4) . . ?
N3 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C9 C11 H11 121.3 . . ?
C12 C11 C9 117.4(4) . . ?
C12 C11 H11 121.3 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
N3 C13 C12 122.6(4) . . ?
N3 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N1 C14 N2 111.4(5) . . ?
N1 C14 H14 124.3 . . ?
N2 C14 H14 124.3 . . ?
N1 C15 H15 125.2 . . ?
C16 C15 N1 109.5(5) . . ?
C16 C15 H15 125.2 . . ?
N2 C16 C15 105.9(5) . . ?
N2 C16 H16 127.0 . . ?
C15 C16 H16 127.0 . . ?
N2 C17 H17A 109.1 . . ?
N2 C17 H17B 109.1 . . ?
N2 C17 C18 112.3(4) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C17 C18 C18 112.3(5) . 3_556 ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C18 C18 H18A 109.1 3_556 . ?
C18 C18 H18B 109.1 3_556 . ?
H18A C18 H18B 107.9 . . ?

_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_mo_20181125-1-1_0m
_database_code_depnum_ccdc_archive 'CCDC 1889321'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan'
;Ocean University of China
China
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2018-11-22
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H14 Co N3 O5'
_chemical_formula_sum            'C22 H14 Co N3 O5'
_chemical_formula_weight         459.29
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4348(14)
_cell_length_b                   9.9705(16)
_cell_length_c                   11.5494(18)
_cell_angle_alpha                68.346(3)
_cell_angle_beta                 83.463(3)
_cell_angle_gamma                76.625(3)
_cell_volume                     981.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2672
_cell_measurement_temperature    220
_cell_measurement_theta_max      26.463
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0663 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.8063. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8151
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.512
_diffrn_reflns_theta_min         1.898
_diffrn_ambient_temperature      220
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_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                3315
_reflns_number_total             3997
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²+0.2357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1545
_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:
 C17(H17), C12(H12), C15(H15), C19(H19), C22(H22), C1(H1), C20(H20), C3(H3),
 C9(H9), C21(H21), C2(H2), C8(H8), C5(H5), C6(H6)
;
_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 0.53444(5) 0.27488(4) 1.11954(4) 0.01902(17) Uani 1 1 d . . . . .
O3 O 0.2226(3) 0.4777(2) 0.4712(2) 0.0255(5) Uani 1 1 d . . . . .
O2 O 0.3672(3) 0.6098(2) 0.8097(2) 0.0248(5) Uani 1 1 d . . . . .
O5 O 0.5105(3) -0.0652(2) 0.8811(2) 0.0248(5) Uani 1 1 d . . . . .
O4 O 0.3912(3) -0.0710(2) 0.7312(2) 0.0250(5) Uani 1 1 d . . . . .
O1 O 0.4079(3) 0.3999(3) 0.9712(2) 0.0300(6) Uani 1 1 d . . . . .
N1 N 0.3400(3) 0.3173(3) 0.2308(2) 0.0234(6) Uani 1 1 d . . . . .
N3 N 0.8552(3) 0.1787(3) 0.8539(3) 0.0278(6) Uani 1 1 d . . . . .
N2 N 0.7192(3) 0.2396(3) 1.0030(3) 0.0271(6) Uani 1 1 d . . . . .
C13 C 0.3528(3) 0.3922(3) 0.7795(3) 0.0175(6) Uani 1 1 d . . . . .
C14 C 0.3771(3) 0.4727(3) 0.8606(3) 0.0184(6) Uani 1 1 d . . . . .
C7 C 0.9773(4) 0.0262(4) 0.5531(3) 0.0241(7) Uani 1 1 d . . . . .
C18 C 0.2176(4) 0.4082(3) 0.3866(3) 0.0219(7) Uani 1 1 d . . . . .
C11 C 0.3835(3) 0.1647(3) 0.7429(3) 0.0190(6) Uani 1 1 d . . . . .
C16 C 0.2847(3) 0.3923(3) 0.5855(3) 0.0182(6) Uani 1 1 d . . . . .
C10 C 0.4324(3) -0.0008(3) 0.7873(3) 0.0190(6) Uani 1 1 d . . . . .
C17 C 0.3281(3) 0.2400(3) 0.6248(3) 0.0197(6) Uani 1 1 d . . . . .
H17 H 0.3201 0.1889 0.5726 0.024 Uiso 1 1 calc R . . . .
C12 C 0.3910(3) 0.2383(3) 0.8223(3) 0.0178(6) Uani 1 1 d . . . . .
H12 H 0.4216 0.1851 0.9044 0.021 Uiso 1 1 calc R . . . .
C15 C 0.3007(3) 0.4692(3) 0.6596(3) 0.0196(6) Uani 1 1 d . . . . .
H15 H 0.2766 0.5728 0.6294 0.024 Uiso 1 1 calc R . . . .
C19 C 0.3399(4) 0.3754(4) 0.3193(3) 0.0233(7) Uani 1 1 d . . . . .
H19 H 0.4277 0.3939 0.3351 0.028 Uiso 1 1 calc R . . . .
C4 C 0.8963(4) 0.1235(4) 0.7534(3) 0.0271(7) Uani 1 1 d . . . . .
C22 C 0.2130(4) 0.2918(4) 0.2109(3) 0.0279(8) Uani 1 1 d . . . . .
H22 H 0.2108 0.2515 0.1494 0.033 Uiso 1 1 calc R . . . .
C1 C 0.7322(4) 0.1675(4) 0.9252(3) 0.0283(8) Uani 1 1 d . . . . .
H1 H 0.6638 0.1147 0.9204 0.034 Uiso 1 1 calc R . . . .
C20 C 0.0877(4) 0.3813(4) 0.3683(3) 0.0295(8) Uani 1 1 d . . . . .
H20 H 0.0033 0.4020 0.4155 0.035 Uiso 1 1 calc R . . . .
C3 C 0.9253(4) 0.2644(5) 0.8878(4) 0.0391(9) Uani 1 1 d . . . . .
H3 H 1.0141 0.2924 0.8543 0.047 Uiso 1 1 calc R . . . .
C9 C 0.7948(4) 0.1477(5) 0.6680(3) 0.0392(10) Uani 1 1 d . . . . .
H9 H 0.6987 0.1973 0.6764 0.047 Uiso 1 1 calc R . . . .
C21 C 0.0860(4) 0.3217(4) 0.2762(3) 0.0334(8) Uani 1 1 d . . . . .
H21 H -0.0009 0.3025 0.2593 0.040 Uiso 1 1 calc R . . . .
C2 C 0.8408(4) 0.3005(5) 0.9794(4) 0.0381(9) Uani 1 1 d . . . . .
H2 H 0.8622 0.3587 1.0206 0.046 Uiso 1 1 calc R . . . .
C8 C 0.8356(4) 0.0981(5) 0.5685(4) 0.0381(10) Uani 1 1 d . . . . .
H8 H 0.7658 0.1137 0.5105 0.046 Uiso 1 1 calc R . . . .
C5 C 1.0351(4) 0.0502(5) 0.7426(4) 0.0404(10) Uani 1 1 d . . . . .
H5 H 1.1033 0.0319 0.8027 0.048 Uiso 1 1 calc R . . . .
C6 C 1.0756(4) 0.0026(5) 0.6427(4) 0.0406(10) Uani 1 1 d . . . . .
H6 H 1.1720 -0.0468 0.6355 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.052(2) 2_667 ?
Co1 O5 2.230(2) 2_657 ?
Co1 O4 2.151(2) 2_657 ?
Co1 O1 2.029(2) . ?
Co1 N1 2.168(3) 1_556 ?
Co1 N2 2.122(3) . ?
Co1 C10 2.497(3) 2_657 ?
O3 C18 1.401(4) . ?
O3 C16 1.388(4) . ?
O2 Co1 2.052(2) 2_667 ?
O2 C14 1.259(4) . ?
O5 Co1 2.230(2) 2_657 ?
O5 C10 1.256(4) . ?
O4 Co1 2.151(2) 2_657 ?
O4 C10 1.257(4) . ?
O1 C14 1.244(4) . ?
N1 Co1 2.168(3) 1_554 ?
N1 C19 1.348(4) . ?
N1 C22 1.341(5) . ?
N3 C4 1.438(4) . ?
N3 C1 1.347(4) . ?
N3 C3 1.375(5) . ?
N2 C1 1.323(4) . ?
N2 C2 1.374(5) . ?
C13 C14 1.504(4) . ?
C13 C12 1.398(4) . ?
C13 C15 1.394(4) . ?
C7 C7 1.487(6) 2_756 ?
C7 C8 1.389(5) . ?
C7 C6 1.387(5) . ?
C18 C19 1.360(5) . ?
C18 C20 1.368(5) . ?
C11 C10 1.509(4) . ?
C11 C17 1.386(4) . ?
C11 C12 1.385(4) . ?
C16 C17 1.388(4) . ?
C16 C15 1.383(4) . ?
C10 Co1 2.497(3) 2_657 ?
C17 H17 0.9400 . ?
C12 H12 0.9400 . ?
C15 H15 0.9400 . ?
C19 H19 0.9400 . ?
C4 C9 1.372(5) . ?
C4 C5 1.361(5) . ?
C22 H22 0.9400 . ?
C22 C21 1.375(5) . ?
C1 H1 0.9400 . ?
C20 H20 0.9400 . ?
C20 C21 1.399(5) . ?
C3 H3 0.9400 . ?
C3 C2 1.357(5) . ?
C9 H9 0.9400 . ?
C9 C8 1.395(5) . ?
C21 H21 0.9400 . ?
C2 H2 0.9400 . ?
C8 H8 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9400 . ?

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 O5 151.94(9) 2_667 2_657 ?
O2 Co1 O4 92.08(9) 2_667 2_657 ?
O2 Co1 N1 89.03(10) 2_667 1_556 ?
O2 Co1 N2 92.05(11) 2_667 . ?
O2 Co1 C10 121.81(9) 2_667 2_657 ?
O5 Co1 C10 30.14(9) 2_657 2_657 ?
O4 Co1 O5 60.08(8) 2_657 2_657 ?
O4 Co1 N1 89.43(10) 2_657 1_556 ?
O4 Co1 C10 30.23(9) 2_657 2_657 ?
O1 Co1 O2 115.14(10) . 2_667 ?
O1 Co1 O5 92.92(9) . 2_657 ?
O1 Co1 O4 152.06(10) . 2_657 ?
O1 Co1 N1 85.09(10) . 1_556 ?
O1 Co1 N2 92.23(11) . . ?
O1 Co1 C10 123.04(10) . 2_657 ?
N1 Co1 O5 93.83(10) 1_556 2_657 ?
N1 Co1 C10 94.92(10) 1_556 2_657 ?
N2 Co1 O5 86.37(10) . 2_657 ?
N2 Co1 O4 92.98(10) . 2_657 ?
N2 Co1 N1 177.32(10) . 1_556 ?
N2 Co1 C10 86.60(11) . 2_657 ?
C16 O3 C18 118.0(2) . . ?
C14 O2 Co1 121.9(2) . 2_667 ?
C10 O5 Co1 86.81(18) . 2_657 ?
C10 O4 Co1 90.30(18) . 2_657 ?
C14 O1 Co1 158.1(2) . . ?
C19 N1 Co1 121.7(2) . 1_554 ?
C22 N1 Co1 121.1(2) . 1_554 ?
C22 N1 C19 117.2(3) . . ?
C1 N3 C4 125.9(3) . . ?
C1 N3 C3 106.7(3) . . ?
C3 N3 C4 127.1(3) . . ?
C1 N2 Co1 126.1(2) . . ?
C1 N2 C2 105.1(3) . . ?
C2 N2 Co1 128.3(2) . . ?
C12 C13 C14 119.4(3) . . ?
C15 C13 C14 120.9(3) . . ?
C15 C13 C12 119.6(3) . . ?
O2 C14 C13 116.8(3) . . ?
O1 C14 O2 124.8(3) . . ?
O1 C14 C13 118.3(3) . . ?
C8 C7 C7 122.0(4) . 2_756 ?
C6 C7 C7 120.9(4) . 2_756 ?
C6 C7 C8 117.1(3) . . ?
C19 C18 O3 119.7(3) . . ?
C19 C18 C20 121.0(3) . . ?
C20 C18 O3 119.3(3) . . ?
C17 C11 C10 119.5(3) . . ?
C17 C11 C12 121.2(3) . . ?
C12 C11 C10 119.3(3) . . ?
C17 C16 O3 123.2(3) . . ?
C15 C16 O3 115.4(3) . . ?
C15 C16 C17 121.3(3) . . ?
O5 C10 Co1 63.06(16) . 2_657 ?
O5 C10 C11 119.2(3) . . ?
O4 C10 Co1 59.47(16) . 2_657 ?
O4 C10 O5 121.7(3) . . ?
O4 C10 C11 119.1(3) . . ?
C11 C10 Co1 169.0(2) . 2_657 ?
C11 C17 C16 118.5(3) . . ?
C11 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C15 H15 120.2 . . ?
C16 C15 C13 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
N1 C19 C18 122.5(3) . . ?
N1 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C9 C4 N3 119.3(3) . . ?
C5 C4 N3 120.1(3) . . ?
C5 C4 C9 120.6(3) . . ?
N1 C22 H22 118.5 . . ?
N1 C22 C21 123.1(3) . . ?
C21 C22 H22 118.5 . . ?
N3 C1 H1 124.1 . . ?
N2 C1 N3 111.9(3) . . ?
N2 C1 H1 124.1 . . ?
C18 C20 H20 121.4 . . ?
C18 C20 C21 117.2(3) . . ?
C21 C20 H20 121.4 . . ?
N3 C3 H3 126.9 . . ?
C2 C3 N3 106.2(3) . . ?
C2 C3 H3 126.9 . . ?
C4 C9 H9 120.3 . . ?
C4 C9 C8 119.3(3) . . ?
C8 C9 H9 120.3 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
N2 C2 H2 125.0 . . ?
C3 C2 N2 110.0(3) . . ?
C3 C2 H2 125.0 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.2 . . ?

_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_22019009zghy1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1889315'
loop_
_audit_author_name
_audit_author_address
'Chuanbin Fan'
;Ocean University of China
China
;
_audit_update_record             
;
2019-01-08 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H30 Co3 N8 O15, 2(H2 O)'
_chemical_formula_sum            'C50 H34 Co3 N8 O17'
_chemical_formula_weight         1195.64
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0359(6)
_cell_length_b                   14.6155(10)
_cell_length_c                   19.1561(14)
_cell_angle_alpha                76.537(2)
_cell_angle_beta                 89.864(3)
_cell_angle_gamma                89.195(2)
_cell_volume                     2732.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4399
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1527 before and 0.0780 after correction. The Ratio of minimum to maximum transmission is 0.7035. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27151
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.976
_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                7406
_reflns_number_total             10937
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10937
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.053
_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)+(0.0687P)²+3.9521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H16A-H17B
 2.2 with sigma of 0.02
3.a Free rotating group:
 O16(H16A,H16B), O17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C16(H16),
 C18(H18), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
 C40(H40), C42(H42), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50)
;
_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 0.82976(6) 0.45434(5) 0.71823(4) 0.02350(19) Uani 1 1 d . . . . .
Co2 Co 0.48210(6) 0.53014(5) 0.82710(4) 0.01940(18) Uani 1 1 d . . . . .
Co3 Co -0.24065(6) 0.14731(5) 0.65610(4) 0.02192(18) Uani 1 1 d . . . . .
O1 O 0.7860(3) 0.5432(3) 0.7826(2) 0.0282(9) Uani 1 1 d . . . . .
O2 O 0.6544(3) 0.5613(2) 0.87183(19) 0.0237(8) Uani 1 1 d . . . . .
O3 O 0.6594(3) 0.4164(2) 0.6751(2) 0.0265(8) Uani 1 1 d . . . . .
O4 O 0.5246(3) 0.4486(3) 0.7586(2) 0.0266(8) Uani 1 1 d . . . . .
O5 O 1.2698(3) 0.5411(2) 0.81093(19) 0.0248(8) Uani 1 1 d . . . . .
O6 O 1.3619(3) 0.6058(2) 0.89057(19) 0.0248(8) Uani 1 1 d . . . . .
O7 O 0.9575(3) 0.6986(3) 1.0274(2) 0.0345(10) Uani 1 1 d . . . . .
O8 O 0.3521(3) 0.2901(3) 0.5146(2) 0.0278(8) Uani 1 1 d . . . . .
O9 O -0.0489(3) 0.3856(2) 0.6478(2) 0.0260(8) Uani 1 1 d . . . . .
O10 O 0.0412(3) 0.4587(2) 0.7234(2) 0.0269(8) Uani 1 1 d . . . . .
O11 O 0.4949(3) 0.1190(2) 0.6331(2) 0.0286(9) Uani 1 1 d . . . . .
O12 O 0.6065(3) 0.1665(2) 0.7172(2) 0.0289(9) Uani 1 1 d . . . . .
O13 O 0.2527(3) 0.1897(3) 0.9040(2) 0.0308(9) Uani 1 1 d . . . . .
O14 O 0.0025(3) 0.1396(3) 0.6327(2) 0.0294(9) Uani 1 1 d . . . . .
O15 O -0.1039(3) 0.1616(3) 0.7279(2) 0.0304(9) Uani 1 1 d . . . . .
N1 N 0.4485(4) 0.3995(3) 0.9034(2) 0.0230(9) Uani 1 1 d . . . . .
N2 N 1.1613(4) 0.6582(3) 1.1870(3) 0.0285(11) Uani 1 1 d . . . . .
N3 N 0.1605(4) 0.4159(3) 0.3630(2) 0.0265(10) Uani 1 1 d . . . . .
N4 N -0.2617(4) 0.2277(3) 0.5534(2) 0.0233(9) Uani 1 1 d . . . . .
N5 N -0.3480(4) 0.2753(3) 0.4461(2) 0.0225(9) Uani 1 1 d . . . . .
N6 N -0.4907(4) 0.3485(3) 0.2644(2) 0.0229(9) Uani 1 1 d . . . . .
N7 N -0.6896(4) 0.1374(3) 0.3242(2) 0.0236(10) Uani 1 1 d . . . . .
N8 N -0.7653(4) -0.0052(3) 0.3372(3) 0.0271(10) Uani 1 1 d . . . . .
C1 C 0.7670(4) 0.5621(3) 0.8416(3) 0.0200(11) Uani 1 1 d . . . . .
C2 C 0.8862(4) 0.5919(3) 0.8793(3) 0.0212(11) Uani 1 1 d . . . . .
C3 C 1.0137(4) 0.5804(3) 0.8525(3) 0.0218(11) Uani 1 1 d . . . . .
H3 H 1.024099 0.557248 0.810323 0.026 Uiso 1 1 calc R . . . .
C4 C 1.1233(4) 0.6026(3) 0.8874(3) 0.0222(11) Uani 1 1 d . . . . .
C5 C 1.2598(4) 0.5829(3) 0.8612(3) 0.0203(11) Uani 1 1 d . . . . .
C6 C 1.1097(4) 0.6412(4) 0.9465(3) 0.0246(11) Uani 1 1 d . . . . .
H6 H 1.186137 0.657276 0.970047 0.029 Uiso 1 1 calc R . . . .
C7 C 0.9830(4) 0.6561(4) 0.9710(3) 0.0231(11) Uani 1 1 d . . . . .
C8 C 0.8715(4) 0.6299(4) 0.9380(3) 0.0240(11) Uani 1 1 d . . . . .
H8 H 0.785022 0.638234 0.956100 0.029 Uiso 1 1 calc R . . . .
C9 C 1.0627(5) 0.7104(4) 1.0714(3) 0.0273(12) Uani 1 1 d . . . . .
C10 C 1.0682(5) 0.6508(4) 1.1391(3) 0.0297(13) Uani 1 1 d . . . . .
H10 H 1.003480 0.602906 1.151808 0.036 Uiso 1 1 calc R . . . .
C11 C 1.2519(5) 0.7256(4) 1.1686(3) 0.0295(13) Uani 1 1 d . . . . .
H11 H 1.318918 0.731204 1.202251 0.035 Uiso 1 1 calc R . . . .
C12 C 1.2510(5) 0.7873(4) 1.1020(3) 0.0353(14) Uani 1 1 d . . . . .
H12 H 1.316134 0.835038 1.090857 0.042 Uiso 1 1 calc R . . . .
C13 C 1.1544(5) 0.7803(4) 1.0503(4) 0.0384(14) Uani 1 1 d . . . . .
H13 H 1.152861 0.821223 1.003875 0.046 Uiso 1 1 calc R . . . .
C14 C 0.5453(4) 0.4237(3) 0.7019(3) 0.0226(11) Uani 1 1 d . . . . .
C15 C 0.4267(4) 0.4002(3) 0.6617(3) 0.0206(11) Uani 1 1 d . . . . .
C16 C 0.4428(4) 0.3596(3) 0.6040(3) 0.0193(10) Uani 1 1 d . . . . .
H16 H 0.529459 0.348024 0.587611 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3314(4) 0.3361(3) 0.5704(3) 0.0207(11) Uani 1 1 d . . . . .
C18 C 0.2034(4) 0.3535(3) 0.5921(3) 0.0204(11) Uani 1 1 d . . . . .
H18 H 0.127842 0.337033 0.568157 0.024 Uiso 1 1 calc R . . . .
C19 C 0.1886(4) 0.3952(3) 0.6491(3) 0.0199(11) Uani 1 1 d . . . . .
C20 C 0.2986(4) 0.4187(3) 0.6844(3) 0.0173(10) Uani 1 1 d . . . . .
H20 H 0.287247 0.447302 0.723780 0.021 Uiso 1 1 calc R . . . .
C21 C 0.0512(4) 0.4137(3) 0.6755(3) 0.0217(11) Uani 1 1 d . . . . .
C22 C 0.2534(5) 0.3070(4) 0.4630(3) 0.0247(12) Uani 1 1 d . . . . .
C23 C 0.1611(5) 0.2398(4) 0.4590(3) 0.0320(13) Uani 1 1 d . . . . .
H23 H 0.161786 0.179934 0.491688 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0675(5) 0.2637(4) 0.4050(3) 0.0371(15) Uani 1 1 d . . . . .
H24 H 0.000968 0.219904 0.400404 0.044 Uiso 1 1 calc R . . . .
C25 C 0.0694(5) 0.3508(4) 0.3576(3) 0.0308(13) Uani 1 1 d . . . . .
H25 H 0.004994 0.365309 0.320290 0.037 Uiso 1 1 calc R . . . .
C26 C 0.2499(4) 0.3934(4) 0.4152(3) 0.0272(13) Uani 1 1 d . . . . .
H26 H 0.314225 0.438715 0.419781 0.033 Uiso 1 1 calc R . . . .
C27 C -0.2240(5) 0.3187(4) 0.5263(3) 0.0279(12) Uani 1 1 d . . . . .
H27 H -0.169546 0.354276 0.550317 0.033 Uiso 1 1 calc R . . . .
C28 C -0.2764(5) 0.3497(4) 0.4602(3) 0.0284(12) Uani 1 1 d . . . . .
H28 H -0.266468 0.410382 0.429335 0.034 Uiso 1 1 calc R . . . .
C29 C -0.3350(5) 0.2038(4) 0.5049(3) 0.0256(12) Uani 1 1 d . . . . .
H29 H -0.374369 0.143806 0.510057 0.031 Uiso 1 1 calc R . . . .
C30 C -0.4281(4) 0.2749(4) 0.3847(3) 0.0225(11) Uani 1 1 d . . . . .
C31 C -0.4154(5) 0.3442(3) 0.3223(3) 0.0227(11) Uani 1 1 d . . . . .
H31 H -0.349869 0.390880 0.320533 0.027 Uiso 1 1 calc R . . . .
C32 C -0.5226(4) 0.2062(3) 0.3872(3) 0.0208(11) Uani 1 1 d . . . . .
H32 H -0.536228 0.158396 0.429490 0.025 Uiso 1 1 calc R . . . .
C33 C -0.5964(4) 0.2098(3) 0.3257(3) 0.0223(11) Uani 1 1 d . . . . .
C34 C -0.5793(4) 0.2800(3) 0.2656(3) 0.0205(11) Uani 1 1 d . . . . .
H34 H -0.630675 0.280458 0.223907 0.025 Uiso 1 1 calc R . . . .
C35 C -0.6682(5) 0.0457(4) 0.3530(3) 0.0256(12) Uani 1 1 d . . . . .
H35 H -0.592687 0.020731 0.381249 0.031 Uiso 1 1 calc R . . . .
C36 C -0.8075(5) 0.1460(4) 0.2859(3) 0.0300(13) Uani 1 1 d . . . . .
H36 H -0.847377 0.202419 0.258682 0.036 Uiso 1 1 calc R . . . .
C37 C -0.8537(5) 0.0588(4) 0.2950(3) 0.0308(13) Uani 1 1 d . . . . .
H37 H -0.934791 0.042760 0.275549 0.037 Uiso 1 1 calc R . . . .
C38 C 0.4982(4) 0.1461(3) 0.6903(3) 0.0241(11) Uani 1 1 d . . . . .
C39 C 0.3719(4) 0.1543(3) 0.7302(3) 0.0236(11) Uani 1 1 d . . . . .
C40 C 0.2516(4) 0.1458(3) 0.6984(3) 0.0222(11) Uani 1 1 d . . . . .
H40 H 0.249515 0.132610 0.652163 0.027 Uiso 1 1 calc R . . . .
C41 C 0.1332(4) 0.1563(3) 0.7333(3) 0.0199(11) Uani 1 1 d . . . . .
C42 C 0.1350(5) 0.1748(3) 0.8004(3) 0.0245(12) Uani 1 1 d . . . . .
H42 H 0.053843 0.182973 0.823987 0.029 Uiso 1 1 calc R . . . .
C43 C 0.2558(5) 0.1815(3) 0.8332(3) 0.0246(11) Uani 1 1 d . . . . .
C44 C 0.3748(4) 0.1719(3) 0.7983(3) 0.0217(11) Uani 1 1 d . . . . .
H44 H 0.457560 0.177346 0.820836 0.026 Uiso 1 1 calc R . . . .
C45 C 0.0036(5) 0.1515(3) 0.6946(3) 0.0256(12) Uani 1 1 d . . . . .
C46 C 0.3416(5) 0.2509(4) 0.9248(3) 0.0280(12) Uani 1 1 d . . . . .
C47 C 0.3966(5) 0.2249(4) 0.9919(3) 0.0311(13) Uani 1 1 d . . . . .
H47 H 0.380025 0.164732 1.022071 0.037 Uiso 1 1 calc R . . . .
C48 C 0.4773(5) 0.2887(4) 1.0147(3) 0.0317(13) Uani 1 1 d . . . . .
H48 H 0.515529 0.273393 1.061399 0.038 Uiso 1 1 calc R . . . .
C49 C 0.5012(5) 0.3750(4) 0.9683(3) 0.0263(12) Uani 1 1 d . . . . .
H49 H 0.557519 0.418086 0.983828 0.032 Uiso 1 1 calc R . . . .
C50 C 0.3680(5) 0.3379(4) 0.8819(3) 0.0274(12) Uani 1 1 d . . . . .
H50 H 0.328443 0.355355 0.835574 0.033 Uiso 1 1 calc R . . . .
O16 O 0.0857(5) 0.0045(3) 0.5582(3) 0.0617(14) Uani 1 1 d . . . . .
H16A H 0.100661 -0.048965 0.588621 0.093 Uiso 1 1 d DG . . . .
H16B H 0.034095 0.035687 0.581246 0.093 Uiso 1 1 d G . . . .
O17 O 0.3697(5) 0.0316(4) 0.5352(3) 0.0647(15) Uani 1 1 d . . . . .
H17A H 0.394610 0.070636 0.560577 0.097 Uiso 1 1 d G . . . .
H17B H 0.287177 0.019571 0.547542 0.097 Uiso 1 1 d DG . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.032(3) . ?
Co1 O3 2.040(3) . ?
Co1 O9 2.214(3) 1_655 ?
Co1 O10 2.127(3) 1_655 ?
Co1 N2 2.148(5) 2_767 ?
Co1 N3 2.158(5) 2_666 ?
Co1 C21 2.479(4) 1_655 ?
Co2 O2 2.035(3) . ?
Co2 O4 2.009(3) . ?
Co2 O5 2.152(3) 1_455 ?
Co2 O6 2.177(3) 1_455 ?
Co2 N1 2.148(4) . ?
Co2 N6 2.187(5) 2_566 ?
Co2 C5 2.485(4) 1_455 ?
Co3 O12 1.983(3) 1_455 ?
Co3 O15 1.993(4) . ?
Co3 N4 2.053(5) . ?
Co3 N8 2.051(4) 2_456 ?
O1 C1 1.237(6) . ?
O2 C1 1.267(5) . ?
O3 C14 1.267(5) . ?
O4 C14 1.239(6) . ?
O5 C5 1.257(6) . ?
O6 C5 1.257(6) . ?
O7 C7 1.387(6) . ?
O7 C9 1.390(6) . ?
O8 C17 1.404(5) . ?
O8 C22 1.379(6) . ?
O9 C21 1.255(5) . ?
O10 C21 1.250(6) . ?
O11 C38 1.250(6) . ?
O12 C38 1.272(6) . ?
O13 C43 1.389(6) . ?
O13 C46 1.395(6) . ?
O14 C45 1.238(6) . ?
O15 C45 1.277(6) . ?
N1 C49 1.320(7) . ?
N1 C50 1.353(6) . ?
N2 C10 1.335(7) . ?
N2 C11 1.336(7) . ?
N3 C25 1.349(6) . ?
N3 C26 1.325(7) . ?
N4 C27 1.368(7) . ?
N4 C29 1.299(6) . ?
N5 C28 1.390(6) . ?
N5 C29 1.352(7) . ?
N5 C30 1.428(6) . ?
N6 C31 1.331(6) . ?
N6 C34 1.344(6) . ?
N7 C33 1.427(6) . ?
N7 C35 1.341(7) . ?
N7 C36 1.382(6) . ?
N8 C35 1.312(6) . ?
N8 C37 1.394(7) . ?
C1 C2 1.519(6) . ?
C2 C3 1.400(6) . ?
C2 C8 1.373(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(7) . ?
C4 C5 1.505(6) . ?
C4 C6 1.384(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(6) . ?
C7 C8 1.388(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(8) . ?
C9 C13 1.373(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.381(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.408(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.505(6) . ?
C15 C16 1.379(7) . ?
C15 C20 1.398(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(7) . ?
C17 C18 1.387(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(7) . ?
C19 C20 1.384(6) . ?
C19 C21 1.509(6) . ?
C20 H20 0.9500 . ?
C22 C23 1.375(7) . ?
C22 C26 1.376(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.348(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.382(7) . ?
C30 C32 1.383(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.382(7) . ?
C33 C34 1.365(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.336(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.496(7) . ?
C39 C40 1.374(7) . ?
C39 C44 1.387(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(6) . ?
C41 C42 1.372(7) . ?
C41 C45 1.509(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(7) . ?
C43 C44 1.389(7) . ?
C44 H44 0.9500 . ?
C46 C47 1.367(8) . ?
C46 C50 1.372(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
O16 H16A 0.8700 . ?
O16 H16B 0.8701 . ?
O17 H17A 0.8699 . ?
O17 H17B 0.8701 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 110.19(13) . . ?
O1 Co1 O9 157.85(13) . 1_655 ?
O1 Co1 O10 98.42(13) . 1_655 ?
O1 Co1 N2 88.01(16) . 2_767 ?
O1 Co1 N3 82.58(16) . 2_666 ?
O1 Co1 C21 128.32(14) . 1_655 ?
O3 Co1 O9 90.31(12) . 1_655 ?
O3 Co1 O10 150.97(13) . 1_655 ?
O3 Co1 N2 98.22(15) . 2_767 ?
O3 Co1 N3 91.81(15) . 2_666 ?
O3 Co1 C21 120.67(14) . 1_655 ?
O9 Co1 C21 30.37(13) 1_655 1_655 ?
O10 Co1 O9 60.67(12) 1_655 1_655 ?
O10 Co1 N2 87.33(15) 1_655 2_767 ?
O10 Co1 N3 86.93(15) 1_655 2_666 ?
O10 Co1 C21 30.30(14) 1_655 1_655 ?
N2 Co1 O9 97.52(15) 2_767 1_655 ?
N2 Co1 N3 168.15(15) 2_767 2_666 ?
N2 Co1 C21 93.14(16) 2_767 1_655 ?
N3 Co1 O9 88.68(15) 2_666 1_655 ?
N3 Co1 C21 87.11(16) 2_666 1_655 ?
O2 Co2 O5 152.72(12) . 1_455 ?
O2 Co2 O6 92.18(12) . 1_455 ?
O2 Co2 N1 96.14(15) . . ?
O2 Co2 N6 94.39(14) . 2_566 ?
O2 Co2 C5 122.56(14) . 1_455 ?
O4 Co2 O2 109.07(13) . . ?
O4 Co2 O5 98.17(13) . 1_455 ?
O4 Co2 O6 158.64(13) . 1_455 ?
O4 Co2 N1 84.85(15) . . ?
O4 Co2 N6 87.72(15) . 2_566 ?
O4 Co2 C5 128.31(14) . 1_455 ?
O5 Co2 O6 60.67(12) 1_455 1_455 ?
O5 Co2 N6 85.06(14) 1_455 2_566 ?
O5 Co2 C5 30.39(14) 1_455 1_455 ?
O6 Co2 N6 92.97(14) 1_455 2_566 ?
O6 Co2 C5 30.38(14) 1_455 1_455 ?
N1 Co2 O5 87.51(14) . 1_455 ?
N1 Co2 O6 90.86(14) . 1_455 ?
N1 Co2 N6 168.65(15) . 2_566 ?
N1 Co2 C5 87.26(15) . 1_455 ?
N6 Co2 C5 90.65(16) 2_566 1_455 ?
O12 Co3 O15 94.20(14) 1_455 . ?
O12 Co3 N4 111.27(16) 1_455 . ?
O12 Co3 N8 104.75(16) 1_455 2_456 ?
O15 Co3 N4 126.90(16) . . ?
O15 Co3 N8 102.35(16) . 2_456 ?
N8 Co3 N4 113.99(17) 2_456 . ?
C1 O1 Co1 153.5(4) . . ?
C1 O2 Co2 123.2(3) . . ?
C14 O3 Co1 122.7(3) . . ?
C14 O4 Co2 160.9(4) . . ?
C5 O5 Co2 89.6(3) . 1_655 ?
C5 O6 Co2 88.5(3) . 1_655 ?
C7 O7 C9 118.6(4) . . ?
C22 O8 C17 114.1(3) . . ?
C21 O9 Co1 86.6(3) . 1_455 ?
C21 O10 Co1 90.6(3) . 1_455 ?
C38 O12 Co3 110.1(3) . 1_655 ?
C43 O13 C46 118.3(4) . . ?
C45 O15 Co3 101.2(3) . . ?
C49 N1 Co2 125.3(3) . . ?
C49 N1 C50 118.4(5) . . ?
C50 N1 Co2 116.3(4) . . ?
C10 N2 Co1 115.8(4) . 2_767 ?
C10 N2 C11 118.5(5) . . ?
C11 N2 Co1 124.9(4) . 2_767 ?
C25 N3 Co1 120.0(4) . 2_666 ?
C26 N3 Co1 121.9(3) . 2_666 ?
C26 N3 C25 117.8(5) . . ?
C27 N4 Co3 128.6(4) . . ?
C29 N4 Co3 123.5(4) . . ?
C29 N4 C27 107.1(5) . . ?
C28 N5 C30 127.7(5) . . ?
C29 N5 C28 106.3(4) . . ?
C29 N5 C30 125.8(4) . . ?
C31 N6 Co2 120.8(3) . 2_566 ?
C31 N6 C34 118.5(5) . . ?
C34 N6 Co2 120.5(3) . 2_566 ?
C35 N7 C33 124.7(4) . . ?
C35 N7 C36 107.6(4) . . ?
C36 N7 C33 127.2(4) . . ?
C35 N8 Co3 126.5(4) . 2_456 ?
C35 N8 C37 105.5(4) . . ?
C37 N8 Co3 125.4(3) . 2_456 ?
O1 C1 O2 124.7(4) . . ?
O1 C1 C2 117.7(4) . . ?
O2 C1 C2 117.5(4) . . ?
C3 C2 C1 118.4(4) . . ?
C8 C2 C1 121.7(4) . . ?
C8 C2 C3 119.9(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 C6 121.0(4) . . ?
C6 C4 C5 120.2(4) . . ?
O5 C5 Co2 60.0(2) . 1_655 ?
O5 C5 O6 120.8(4) . . ?
O5 C5 C4 119.0(4) . . ?
O6 C5 Co2 61.1(2) . 1_655 ?
O6 C5 C4 120.1(4) . . ?
C4 C5 Co2 172.9(4) . 1_655 ?
C4 C6 H6 120.5 . . ?
C4 C6 C7 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
O7 C7 C8 115.6(4) . . ?
C6 C7 O7 123.9(4) . . ?
C6 C7 C8 120.4(4) . . ?
C2 C8 C7 119.9(4) . . ?
C2 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 O7 116.9(5) . . ?
C13 C9 O7 122.0(5) . . ?
C13 C9 C10 121.0(5) . . ?
N2 C10 C9 122.2(5) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 H11 119.1 . . ?
N2 C11 C12 121.8(5) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C9 C13 C12 115.8(6) . . ?
C9 C13 H13 122.1 . . ?
C12 C13 H13 122.1 . . ?
O3 C14 C15 117.3(4) . . ?
O4 C14 O3 124.7(5) . . ?
O4 C14 C15 118.0(4) . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 C20 120.0(4) . . ?
C20 C15 C14 119.0(4) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 O8 117.2(4) . . ?
C16 C17 C18 122.1(4) . . ?
C18 C17 O8 120.7(4) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 H18 120.8 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 C21 120.2(4) . . ?
C20 C19 C21 118.9(4) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
O9 C21 Co1 63.1(2) . 1_455 ?
O9 C21 C19 119.4(4) . . ?
O10 C21 Co1 59.1(2) . 1_455 ?
O10 C21 O9 122.2(4) . . ?
O10 C21 C19 118.4(4) . . ?
C19 C21 Co1 176.4(3) . 1_455 ?
C23 C22 O8 121.3(5) . . ?
C23 C22 C26 120.6(5) . . ?
C26 C22 O8 118.1(4) . . ?
C22 C23 H23 121.7 . . ?
C22 C23 C24 116.5(6) . . ?
C24 C23 H23 121.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
N3 C25 C24 121.7(5) . . ?
N3 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
N3 C26 C22 122.7(5) . . ?
N3 C26 H26 118.7 . . ?
C22 C26 H26 118.7 . . ?
N4 C27 H27 125.4 . . ?
C28 C27 N4 109.2(4) . . ?
C28 C27 H27 125.4 . . ?
N5 C28 H28 126.9 . . ?
C27 C28 N5 106.2(5) . . ?
C27 C28 H28 126.9 . . ?
N4 C29 N5 111.2(4) . . ?
N4 C29 H29 124.4 . . ?
N5 C29 H29 124.4 . . ?
C31 C30 N5 120.9(4) . . ?
C31 C30 C32 118.6(5) . . ?
C32 C30 N5 120.5(5) . . ?
N6 C31 C30 123.1(4) . . ?
N6 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
C30 C32 H32 121.3 . . ?
C33 C32 C30 117.5(5) . . ?
C33 C32 H32 121.3 . . ?
C32 C33 N7 119.6(5) . . ?
C34 C33 N7 119.1(4) . . ?
C34 C33 C32 121.2(4) . . ?
N6 C34 C33 120.9(5) . . ?
N6 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N7 C35 H35 124.4 . . ?
N8 C35 N7 111.1(4) . . ?
N8 C35 H35 124.4 . . ?
N7 C36 H36 127.1 . . ?
C37 C36 N7 105.9(5) . . ?
C37 C36 H36 127.1 . . ?
N8 C37 H37 125.1 . . ?
C36 C37 N8 109.9(5) . . ?
C36 C37 H37 125.1 . . ?
O11 C38 O12 122.4(4) . . ?
O11 C38 C39 120.0(4) . . ?
O12 C38 C39 117.7(5) . . ?
C40 C39 C38 119.4(5) . . ?
C40 C39 C44 119.7(4) . . ?
C44 C39 C38 120.9(4) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C45 118.5(5) . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 C45 121.2(4) . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(4) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 O13 117.3(4) . . ?
C42 C43 C44 120.6(5) . . ?
C44 C43 O13 121.9(5) . . ?
C39 C44 C43 119.5(4) . . ?
C39 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
O14 C45 O15 121.8(5) . . ?
O14 C45 C41 121.0(4) . . ?
O15 C45 C41 117.2(5) . . ?
C47 C46 O13 118.2(5) . . ?
C47 C46 C50 119.8(5) . . ?
C50 C46 O13 121.8(5) . . ?
C46 C47 H47 120.8 . . ?
C46 C47 C48 118.3(5) . . ?
C48 C47 H47 120.8 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 118.9(5) . . ?
C49 C48 H48 120.5 . . ?
N1 C49 C48 122.5(4) . . ?
N1 C49 H49 118.8 . . ?
C48 C49 H49 118.8 . . ?
N1 C50 C46 122.0(5) . . ?
N1 C50 H50 119.0 . . ?
C46 C50 H50 119.0 . . ?
H16A O16 H16B 104.5 . . ?
H17A O17 H17B 104.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 2.029
0 1 0 1.433
0 -1 1 1.994
0 0 1 1.093
2 0 1 4.207
0 1 1 1.587
-1 2 1 3.498
0 -3 2 5.263
0 0 2 2.186
2 -4 3 8.365
2 0 3 5.227
1 3 4 5.730
-4 0 5 9.828

_platon_squeeze_details          
;
TITL 22019009zghy1_0m_a.res in P-1
CELL   10.0359   14.6155   19.1561     76.54     89.86     89.19
SPGR P-1
# Solvent Accessible Volume =       543
# Electrons Found in S.A.V. =       156
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.764 0.155 0.262 !       3.04 eA-3
C102 0.465 0.087 0.185 !       2.98 eA-3
C103 0.597 0.011 0.052 !       2.74 eA-3
C104 0.156 0.032 0.105 !       2.63 eA-3
C105 0.809 0.140 0.316 !       2.57 eA-3
C106 0.880 0.107 0.157 !       2.17 eA-3
C107 0.539 0.084 0.138 !       2.12 eA-3
C108 0.833 0.133 0.215 !       2.04 eA-3
C109 0.356 0.065 0.153 !       2.01 eA-3
C110 0.713 0.125 0.209 !       1.84 eA-3
C111 0.670 0.140 0.198 !       1.68 eA-3
C112 0.905 0.053 0.078 !       1.64 eA-3
C113 0.388 1.000 0.146 !       1.64 eA-3
C114 1.001 0.066 0.092 !       1.61 eA-3
C115 1.000 1.000 0.000 !       1.32 eA-3
C116 0.444 0.962 0.034 !       1.19 eA-3
C117 0.057 1.003 0.086 !       1.14 eA-3
C118 0.962 0.028 0.144 !       1.10 eA-3
C119 0.092 0.043 0.030 !       1.03 eA-3
C120 0.937 0.999 0.052 !       1.03 eA-3
Q121 0.993 0.471 0.172 !       1.00 eA-3
C122 0.760 0.071 0.237 !       0.98 eA-3
Q123 0.190 0.929 0.158 !       0.95 eA-3
C124 0.146 0.055 0.049 !       0.94 eA-3
Q125 0.288 0.558 0.278 !       0.92 eA-3
Q126 1.008 0.062-0.002 !       0.91 eA-3
C127 0.505 0.013 0.109 !       0.91 eA-3
C128 0.714 0.080 0.189 !       0.90 eA-3
Q129 0.880 0.043 0.240 !       0.90 eA-3
C130 0.711 0.080 0.106 !       0.90 eA-3
C131 0.194 0.028 0.018 !       0.89 eA-3
C132 0.772 0.037 0.121 !       0.89 eA-3
Q133 1.001 0.126 0.000 !       0.87 eA-3
Q134 0.290 0.924 0.032 !       0.87 eA-3
Q135 0.553 0.967 0.077 !       0.86 eA-3
Q136 0.156 0.839 0.309 !       0.85 eA-3
Q137 0.153 0.205-0.002 !       0.85 eA-3
Q138 0.972 0.146 0.278 !       0.84 eA-3
Q139 0.244 0.922 0.373 !       0.84 eA-3
C140 0.652 0.054 0.158 !       0.83 eA-3
C141 0.403 1.001 0.083 !       0.83 eA-3
Q142 0.626 0.452 0.190 !       0.82 eA-3
Q143 0.370 0.967 0.235 !       0.82 eA-3
C144 0.160 0.116 0.118 !       0.82 eA-3
Q145 0.741 0.234 0.275 !       0.82 eA-3
Q146 0.069 0.547 0.267 !       0.82 eA-3
C147 0.810 1.003 0.050 !       0.81 eA-3
Q148 0.179 0.101 0.000 !       0.81 eA-3
Q149 0.798 0.056 0.317 !       0.80 eA-3
C150 0.837 0.046 0.162 !       0.79 eA-3
Q151 0.498 0.191 0.140 !       0.79 eA-3
Q152 0.497 0.127 0.108 !       0.78 eA-3
C153 0.993 0.173 0.171 !       0.78 eA-3
C154 0.820 0.099 0.100 !       0.78 eA-3
Q155 0.911 0.205 0.183 !       0.77 eA-3
Q156 0.598 0.158 0.043 !       0.77 eA-3
Q157 0.468 0.970 0.220 !       0.77 eA-3
Q158 0.552 1.006 0.156 !       0.77 eA-3
Q159 0.686 0.953 0.070 !       0.77 eA-3
Q160 0.912 0.017 0.191 !       0.76 eA-3
Q161 0.469 0.958 0.125 !       0.76 eA-3
C162 0.256 0.115 0.138 !       0.76 eA-3
Q163 0.663 0.201 0.248 !       0.76 eA-3
Q164 0.589 0.220 0.182 !       0.76 eA-3
C165 0.275 1.002 0.030 !       0.76 eA-3
Q166 0.808 0.300 0.266 !       0.76 eA-3
Q167 0.132 0.092 0.169 !       0.75 eA-3
C168 0.776 0.195 0.201 !       0.75 eA-3
Q169 0.304 0.257 0.404 !       0.75 eA-3
Q170 0.970 0.949 0.098 !       0.74 eA-3
Q171 0.037 0.947 0.456 !       0.74 eA-3
Q172 0.626 0.657 0.409 !       0.74 eA-3
Q173 0.541 0.115 0.095 !       0.74 eA-3
C174 0.759 0.108 0.161 !       0.74 eA-3
C175 0.618 0.102 0.111 !       0.73 eA-3
Q176 0.530 0.452 0.261 !       0.73 eA-3
Q177 0.753 0.120 0.058 !       0.73 eA-3
Q178 0.498 0.892 0.031 !       0.73 eA-3
Q179 0.128 0.938 0.042 !       0.73 eA-3
Q180 0.159 0.912 0.281 !       0.73 eA-3
Q181 0.906 0.640 0.236 !       0.72 eA-3
C182 0.665 0.060 0.287 !       0.72 eA-3
Q183 0.288 0.984 0.237 !       0.72 eA-3
Q184 0.784 0.129 0.376 !       0.72 eA-3
C185 0.910 0.228 0.251 !       0.72 eA-3
C186 0.861 0.236 0.300 !       0.72 eA-3
C187 0.323 0.038 0.082 !       0.72 eA-3
Q188 0.594 0.452 0.125 !       0.71 eA-3
Q189 0.820 0.508 0.216 !       0.70 eA-3
Q190 0.437 0.435 0.142 !       0.70 eA-3
C191 0.442 0.940 0.075 !       0.70 eA-3
Q192 0.765 0.090 0.371 !       0.70 eA-3
Q193 0.311 0.152 0.156 !       0.69 eA-3
Q194 0.741 0.480 0.298 !       0.69 eA-3
Q195 0.986 0.991 0.467 !       0.69 eA-3
Q196 0.531 0.375 0.220 !       0.69 eA-3
Q197 0.059 0.187 0.191 !       0.68 eA-3
Q198 0.128 0.880 0.108 !       0.68 eA-3
C199 0.796 0.157 0.108 !       0.68 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 -0.016 0.000 0.000 521 157 ' '
2 0.000 0.500 0.500 22 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
