# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2108136'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H19 Co N2 O9'
_chemical_formula_weight         466.28

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8424(18)
_cell_length_b                   9.9803(19)
_cell_length_c                   10.836(2)
_cell_angle_alpha                95.012(8)
_cell_angle_beta                 109.791(8)
_cell_angle_gamma                107.971(8)
_cell_volume                     930.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      28.51

_exptl_crystal_description       Plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.980
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14958
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.045
_diffrn_reflns_theta_max         28.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4687
_reflns_number_gt                4077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.3632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4687
_refine_ls_number_parameters     283
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Co Co 0.64598(2) 1.88743(2) 1.53689(2) 0.01819(7) Uani 1 1 d . . . . .
O1 O 0.82774(17) 1.77437(15) 0.91546(14) 0.0384(3) Uani 1 1 d . . . . .
O2 O 0.63087(15) 1.66538(13) 1.53525(15) 0.0312(3) Uani 1 1 d . . . . .
O3 O 0.85615(15) 1.83519(12) 1.58901(14) 0.0301(3) Uani 1 1 d . . . . .
O4 O 1.33514(15) 1.70772(14) 1.74758(15) 0.0370(3) Uani 1 1 d . . . . .
O5 O 1.30159(17) 1.47737(16) 1.75557(18) 0.0445(4) Uani 1 1 d . . . . .
O6 O 0.78715(14) 1.10057(12) 1.59517(13) 0.0253(3) Uani 1 1 d . . . . .
O7 O 0.58226(14) 1.15864(13) 1.50502(13) 0.0272(3) Uani 1 1 d . . . . .
O8 O 0.6489(2) 1.90177(17) 1.74152(15) 0.0333(3) Uani 1 1 d . . . . .
O9 O 1.57492(17) 1.53167(17) 1.75814(16) 0.0443(4) Uani 1 1 d . . . . .
H9C H 1.560873 1.544261 1.678835 0.053 Uiso 1 1 d DR U . . .
H9D H 1.655073 1.600551 1.812632 0.053 Uiso 1 1 d R U . . .
N1 N 0.62362(17) 1.87077(16) 1.33268(15) 0.0251(3) Uani 1 1 d . . . . .
N2 N 0.96299(18) 1.88530(17) 1.13402(16) 0.0289(3) Uani 1 1 d . . . . .
H2A H 1.036873 1.891266 1.207535 0.035 Uiso 1 1 calc R U . . .
C1 C 0.4871(2) 1.7975(3) 1.2334(2) 0.0480(6) Uani 1 1 d . . . . .
H1A H 0.401903 1.756098 1.254998 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4671(3) 1.7804(4) 1.1005(2) 0.0743(11) Uani 1 1 d . . . . .
H2B H 0.369705 1.729406 1.033900 0.089 Uiso 1 1 calc R U . . .
C3 C 0.5922(3) 1.8394(3) 1.0664(2) 0.0565(7) Uani 1 1 d . . . . .
H3A H 0.580098 1.829117 0.976737 0.068 Uiso 1 1 calc R U . . .
C4 C 0.7362(2) 1.91432(19) 1.16730(18) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.7454(2) 1.92656(18) 1.29852(18) 0.0246(4) Uani 1 1 d . . . . .
H5A H 0.841591 1.976391 1.367115 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8759(2) 1.97940(19) 1.13374(19) 0.0271(4) Uani 1 1 d . . . . .
H6A H 0.842307 2.002151 1.045736 0.032 Uiso 1 1 calc R U . . .
H6B H 0.943599 2.068990 1.198384 0.032 Uiso 1 1 calc R U . . .
C7 C 0.9333(2) 1.79041(19) 1.02551(19) 0.0272(4) Uani 1 1 d . . . . .
C8 C 1.0368(2) 1.7045(2) 1.0390(2) 0.0301(4) Uani 1 1 d . . . . .
H8B H 1.104504 1.723254 1.132602 0.036 Uiso 1 1 calc R U . . .
H8A H 1.101166 1.736220 0.988569 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9472(2) 1.54306(19) 0.98892(19) 0.0295(4) Uani 1 1 d . . . . .
H9A H 0.877951 1.512163 1.035284 0.035 Uiso 1 1 calc R U . . .
H9B H 0.884450 1.523397 0.893801 0.035 Uiso 1 1 calc R U . . .
C10 C 0.85104(19) 1.59636(16) 1.60048(16) 0.0188(3) Uani 1 1 d . . . . .
C11 C 1.01114(19) 1.63813(17) 1.65389(16) 0.0205(3) Uani 1 1 d . . . . .
H11A H 1.072692 1.735020 1.672302 0.025 Uiso 1 1 calc R U . . .
C12 C 1.07954(18) 1.53570(17) 1.67988(16) 0.0188(3) Uani 1 1 d . . . . .
C13 C 0.98717(18) 1.39014(16) 1.65115(16) 0.0188(3) Uani 1 1 d . . . . .
H13A H 1.033073 1.321451 1.668180 0.023 Uiso 1 1 calc R U . . .
C14 C 0.82659(18) 1.34749(16) 1.59709(15) 0.0167(3) Uani 1 1 d . . . . .
C15 C 0.75927(18) 1.45100(16) 1.57239(16) 0.0182(3) Uani 1 1 d . . . . .
H15A H 0.652003 1.423049 1.536793 0.022 Uiso 1 1 calc R U . . .
C16 C 0.77570(19) 1.70530(17) 1.57260(17) 0.0213(3) Uani 1 1 d . . . . .
C17 C 1.25188(19) 1.58358(18) 1.73171(17) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.72434(18) 1.19118(16) 1.56343(15) 0.0170(3) Uani 1 1 d . . . . .
H5C H 1.388(2) 1.507(3) 1.765(2) 0.079(11) Uiso 1 1 d D . . . .
H8C H 0.568(4) 1.860(3) 1.736(3) 0.067(11) Uiso 1 1 d . . . . .
H8D H 0.701(4) 1.870(3) 1.791(3) 0.064(9) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O7 2.0247(13) 2_688 ?
Co O6 2.0498(12) 1_565 ?
Co N1 2.1344(16) . ?
Co O2 2.1730(13) . ?
Co O3 2.1899(14) . ?
Co O8 2.1992(16) . ?
Co C16 2.5109(17) . ?
O1 C7 1.246(2) . ?
O2 C16 1.259(2) . ?
O3 C16 1.253(2) . ?
O4 C17 1.215(2) . ?
O5 C17 1.308(2) . ?
O5 H5C 0.780(13) . ?
O6 C18 1.2544(19) . ?
O7 C18 1.243(2) . ?
O8 H8C 0.75(3) . ?
O8 H8D 0.78(3) . ?
O9 H9C 0.8500 . ?
O9 H9D 0.8500 . ?
N1 C1 1.332(2) . ?
N1 C5 1.344(2) . ?
N2 C7 1.329(2) . ?
N2 C6 1.453(2) . ?
N2 H2A 0.8600 . ?
C1 C2 1.374(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.386(3) . ?
C4 C6 1.508(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.501(3) . ?
C8 C9 1.521(3) . ?
C8 H8B 0.9700 . ?
C8 H8A 0.9700 . ?
C9 C9 1.515(4) 2_787 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.388(2) . ?
C10 C15 1.393(2) . ?
C10 C16 1.492(2) . ?
C11 C12 1.387(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.396(2) . ?
C12 C17 1.493(2) . ?
C13 C14 1.392(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.389(2) . ?
C14 C18 1.504(2) . ?
C15 H15A 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
O7 Co O6 117.42(5) 2_688 1_565 ?
O7 Co N1 95.09(6) 2_688 . ?
O6 Co N1 94.36(6) 1_565 . ?
O7 Co O2 94.19(5) 2_688 . ?
O6 Co O2 146.60(5) 1_565 . ?
N1 Co O2 93.20(6) . . ?
O7 Co O3 153.90(5) 2_688 . ?
O6 Co O3 87.40(5) 1_565 . ?
N1 Co O3 90.59(6) . . ?
O2 Co O3 60.02(5) . . ?
O7 Co O8 80.29(6) 2_688 . ?
O6 Co O8 87.52(6) 1_565 . ?
N1 Co O8 175.37(6) . . ?
O2 Co O8 87.52(6) . . ?
O3 Co O8 93.73(6) . . ?
O7 Co C16 124.14(5) 2_688 . ?
O6 Co C16 116.96(6) 1_565 . ?
N1 Co C16 92.71(6) . . ?
O2 Co C16 30.09(5) . . ?
O3 Co C16 29.93(5) . . ?
O8 Co C16 90.21(6) . . ?
C16 O2 Co 89.97(10) . . ?
C16 O3 Co 89.36(10) . . ?
C17 O5 H5C 106(2) . . ?
C18 O6 Co 117.15(10) . 1_545 ?
C18 O7 Co 164.00(13) . 2_688 ?
Co O8 H8C 108(2) . . ?
Co O8 H8D 118(2) . . ?
H8C O8 H8D 104(3) . . ?
H9C O9 H9D 108.5 . . ?
C1 N1 C5 117.28(17) . . ?
C1 N1 Co 120.31(14) . . ?
C5 N1 Co 122.33(12) . . ?
C7 N2 C6 122.81(15) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2B 120.2 . . ?
C3 C2 H2B 120.2 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 117.29(18) . . ?
C3 C4 C6 120.59(18) . . ?
C5 C4 C6 122.11(16) . . ?
N1 C5 C4 123.98(16) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
N2 C6 C4 113.35(15) . . ?
N2 C6 H6A 108.9 . . ?
C4 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C4 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O1 C7 N2 122.60(18) . . ?
O1 C7 C8 120.31(17) . . ?
N2 C7 C8 117.06(16) . . ?
C7 C8 C9 112.88(16) . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
H8B C8 H8A 107.8 . . ?
C9 C9 C8 112.3(2) 2_787 . ?
C9 C9 H9A 109.1 2_787 . ?
C8 C9 H9A 109.1 . . ?
C9 C9 H9B 109.1 2_787 . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C15 119.72(14) . . ?
C11 C10 C16 120.81(14) . . ?
C15 C10 C16 119.47(15) . . ?
C12 C11 C10 120.16(14) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 119.93(15) . . ?
C11 C12 C17 118.75(14) . . ?
C13 C12 C17 121.25(15) . . ?
C14 C13 C12 120.20(14) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C15 C14 C13 119.42(14) . . ?
C15 C14 C18 119.29(14) . . ?
C13 C14 C18 121.29(14) . . ?
C14 C15 C10 120.57(15) . . ?
C14 C15 H15A 119.7 . . ?
C10 C15 H15A 119.7 . . ?
O3 C16 O2 120.61(15) . . ?
O3 C16 C10 120.27(15) . . ?
O2 C16 C10 119.10(14) . . ?
O3 C16 Co 60.71(9) . . ?
O2 C16 Co 59.93(9) . . ?
C10 C16 Co 176.93(13) . . ?
O4 C17 O5 124.44(17) . . ?
O4 C17 C12 122.95(16) . . ?
O5 C17 C12 112.60(15) . . ?
O7 C18 O6 123.53(14) . . ?
O7 C18 C14 118.27(14) . . ?
O6 C18 C14 118.19(14) . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2108138'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H38 Co N4 O8'
_chemical_formula_weight         641.57

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4474(9)
_cell_length_b                   12.2491(10)
_cell_length_c                   13.1227(11)
_cell_angle_alpha                77.350(5)
_cell_angle_beta                 76.486(5)
_cell_angle_gamma                74.932(5)
_cell_volume                     1554.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9229
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.14

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.607
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29162
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7718
_reflns_number_gt                5236
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+0.2040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7718
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Co Co -0.32906(3) 0.75268(3) -0.12414(2) 0.02820(11) Uani 1 1 d . . . . .
O1 O -0.6913(3) 1.2817(2) -0.43763(18) 0.0833(8) Uani 1 1 d . . . . .
O2 O -0.07502(19) 0.21012(17) 0.16918(16) 0.0516(5) Uani 1 1 d . . . . .
O3 O -0.1382(2) 0.58458(16) -0.29551(15) 0.0490(5) Uani 1 1 d . . . . .
O4 O -0.33187(17) 0.60753(13) -0.17721(13) 0.0332(4) Uani 1 1 d . . . . .
O5 O -0.48541(16) 0.25423(13) 0.01462(12) 0.0295(4) Uani 1 1 d . . . . .
O6 O -0.4825(2) 0.13128(16) -0.08926(15) 0.0528(5) Uani 1 1 d . . . . .
O7 O -0.1550(2) 0.77804(18) -0.23362(16) 0.0406(5) Uani 1 1 d . . . . .
O8 O -0.31011(18) 0.89524(14) -0.06106(14) 0.0413(4) Uani 1 1 d . . . . .
H8C H -0.375796 0.909115 -0.010045 0.050 Uiso 1 1 d R U . . .
H8D H -0.314586 0.954525 -0.109105 0.050 Uiso 1 1 d R U . . .
N1 N -0.4514(2) 0.85614(16) -0.23650(15) 0.0333(5) Uani 1 1 d . . . . .
N2 N -0.6430(3) 1.22510(19) -0.27426(18) 0.0474(6) Uani 1 1 d . . . . .
H2A H -0.601523 1.235344 -0.228881 0.057 Uiso 1 1 calc R U . . .
N3 N -0.2345(2) 0.63996(16) 0.00331(15) 0.0325(5) Uani 1 1 d . . . . .
N4 N -0.2797(2) 0.28572(16) 0.12643(16) 0.0341(5) Uani 1 1 d . . . . .
H4A H -0.338943 0.281444 0.092545 0.041 Uiso 1 1 calc R U . . .
C1 C -0.5394(3) 0.9523(2) -0.21256(19) 0.0347(6) Uani 1 1 d . . . . .
H1A H -0.541385 0.973982 -0.148485 0.042 Uiso 1 1 calc R U . . .
C2 C -0.6273(3) 1.0214(2) -0.2764(2) 0.0374(6) Uani 1 1 d . . . . .
C3 C -0.6274(3) 0.9860(3) -0.3690(2) 0.0554(8) Uani 1 1 d . . . . .
H3A H -0.686985 1.028261 -0.413447 0.066 Uiso 1 1 calc R U . . .
C4 C -0.5378(3) 0.8870(3) -0.3950(2) 0.0577(9) Uani 1 1 d . . . . .
H4B H -0.536573 0.861937 -0.457258 0.069 Uiso 1 1 calc R U . . .
C5 C -0.4506(3) 0.8258(2) -0.3286(2) 0.0439(7) Uani 1 1 d . . . . .
H5A H -0.388668 0.760722 -0.348337 0.053 Uiso 1 1 calc R U . . .
C6 C -0.7147(3) 1.1331(2) -0.2453(2) 0.0486(7) Uani 1 1 d . . . . .
H6A H -0.792459 1.155072 -0.279740 0.058 Uiso 1 1 calc R U . . .
H6B H -0.747428 1.121516 -0.169033 0.058 Uiso 1 1 calc R U . . .
C7 C -0.6382(3) 1.2955(2) -0.3690(2) 0.0479(7) Uani 1 1 d . . . . .
C8 C -0.5654(3) 1.3904(2) -0.3828(2) 0.0505(7) Uani 1 1 d . . . . .
H8A H -0.481059 1.358394 -0.357435 0.061 Uiso 1 1 calc R U . . .
H8B H -0.619702 1.445837 -0.338376 0.061 Uiso 1 1 calc R U . . .
C9 C -0.5352(3) 1.4522(2) -0.4953(2) 0.0501(7) Uani 1 1 d . . . . .
H9A H -0.619013 1.483536 -0.521432 0.060 Uiso 1 1 calc R U . . .
H9B H -0.478810 1.397549 -0.539755 0.060 Uiso 1 1 calc R U . . .
C10 C -0.1309(3) 0.6555(2) 0.0382(2) 0.0402(6) Uani 1 1 d . . . . .
H10A H -0.092368 0.717542 0.004099 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0789(3) 0.5833(2) 0.1227(2) 0.0462(7) Uani 1 1 d . . . . .
H11A H -0.006666 0.596650 0.144688 0.055 Uiso 1 1 calc R U . . .
C12 C -0.1352(3) 0.4916(2) 0.1738(2) 0.0416(6) Uani 1 1 d . . . . .
H12A H -0.101418 0.442336 0.230949 0.050 Uiso 1 1 calc R U . . .
C13 C -0.2425(2) 0.47293(19) 0.13990(18) 0.0306(5) Uani 1 1 d . . . . .
C14 C -0.2867(2) 0.5491(2) 0.05449(18) 0.0317(5) Uani 1 1 d . . . . .
H14A H -0.357968 0.536683 0.030542 0.038 Uiso 1 1 calc R U . . .
C15 C -0.3107(3) 0.3741(2) 0.19181(19) 0.0357(6) Uani 1 1 d . . . . .
H15A H -0.282421 0.340377 0.259289 0.043 Uiso 1 1 calc R U . . .
H15B H -0.407626 0.403404 0.206233 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1606(3) 0.2108(2) 0.11795(19) 0.0348(6) Uani 1 1 d . . . . .
C17 C -0.1359(3) 0.1314(2) 0.0390(2) 0.0466(7) Uani 1 1 d . . . . .
H17A H -0.213828 0.097892 0.051371 0.056 Uiso 1 1 calc R U . . .
H17B H -0.128409 0.176437 -0.032003 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0128(3) 0.0366(2) 0.0426(2) 0.0461(7) Uani 1 1 d . . . . .
H18A H -0.022450 -0.011908 0.111800 0.055 Uiso 1 1 calc R U . . .
H18B H 0.064914 0.069365 0.034190 0.055 Uiso 1 1 calc R U . . .
C19 C -0.2381(3) 0.5504(2) -0.23849(17) 0.0307(5) Uani 1 1 d . . . . .
C20 C -0.2521(2) 0.43148(19) -0.23992(18) 0.0297(5) Uani 1 1 d . . . . .
C21 C -0.1804(3) 0.3739(2) -0.32325(19) 0.0376(6) Uani 1 1 d . . . . .
H21A H -0.121994 0.408832 -0.377725 0.045 Uiso 1 1 calc R U . . .
C22 C -0.1945(3) 0.2646(2) -0.3266(2) 0.0417(7) Uani 1 1 d . . . . .
C23 C -0.2801(3) 0.2146(2) -0.24365(19) 0.0359(6) Uani 1 1 d . . . . .
H23A H -0.290884 0.141883 -0.244704 0.043 Uiso 1 1 calc R U . . .
C24 C -0.3512(2) 0.26967(19) -0.15788(17) 0.0287(5) Uani 1 1 d . . . . .
C25 C -0.3369(2) 0.37886(19) -0.15738(17) 0.0283(5) Uani 1 1 d . . . . .
H25A H -0.384496 0.416982 -0.101338 0.034 Uiso 1 1 calc R U . . .
C26 C -0.4452(2) 0.21419(19) -0.07105(18) 0.0304(5) Uani 1 1 d . . . . .
C27 C -0.1197(4) 0.2026(3) -0.4214(3) 0.0631(9) Uani 1 1 d . . . . .
C28 C -0.0387(9) 0.0743(8) -0.3631(6) 0.093(3) Uani 0.547(7) 1 d . . P A 1
H28A H 0.025390 0.085758 -0.326816 0.139 Uiso 0.547(7) 1 calc R U P A 1
H28B H -0.103070 0.036488 -0.312984 0.139 Uiso 0.547(7) 1 calc R U P A 1
H28C H 0.007656 0.027778 -0.416427 0.139 Uiso 0.547(7) 1 calc R U P A 1
C29 C -0.2145(16) 0.1838(11) -0.4750(11) 0.108(5) Uani 0.547(7) 1 d . . P A 1
H29A H -0.282605 0.151419 -0.423782 0.162 Uiso 0.547(7) 1 calc R U P A 1
H29B H -0.255980 0.255546 -0.513208 0.162 Uiso 0.547(7) 1 calc R U P A 1
H29C H -0.168663 0.131988 -0.523869 0.162 Uiso 0.547(7) 1 calc R U P A 1
C30 C -0.0029(12) 0.2530(9) -0.4847(8) 0.123(6) Uani 0.547(7) 1 d . . P A 1
H30A H 0.051069 0.260179 -0.437537 0.184 Uiso 0.547(7) 1 calc R U P A 1
H30B H 0.051080 0.203817 -0.533890 0.184 Uiso 0.547(7) 1 calc R U P A 1
H30C H -0.036237 0.327375 -0.523230 0.184 Uiso 0.547(7) 1 calc R U P A 1
C28' C -0.1427(12) 0.2978(9) -0.5333(5) 0.091(4) Uani 0.453(7) 1 d . . P A 2
H28D H -0.237589 0.324631 -0.533516 0.137 Uiso 0.453(7) 1 calc R U P A 2
H28E H -0.103966 0.361587 -0.535813 0.137 Uiso 0.453(7) 1 calc R U P A 2
H28F H -0.099821 0.261519 -0.594125 0.137 Uiso 0.453(7) 1 calc R U P A 2
C29' C -0.192(2) 0.1156(14) -0.4351(14) 0.108(5) Uani 0.453(7) 1 d . . P A 2
H29D H -0.286927 0.149658 -0.430643 0.162 Uiso 0.453(7) 1 calc R U P A 2
H29E H -0.155931 0.092433 -0.503306 0.162 Uiso 0.453(7) 1 calc R U P A 2
H29F H -0.180351 0.049772 -0.380128 0.162 Uiso 0.453(7) 1 calc R U P A 2
C30' C 0.0161(10) 0.1680(13) -0.4256(10) 0.096(5) Uani 0.453(7) 1 d . . P A 2
H30D H 0.050388 0.229741 -0.416006 0.144 Uiso 0.453(7) 1 calc R U P A 2
H30E H 0.034536 0.103520 -0.370388 0.144 Uiso 0.453(7) 1 calc R U P A 2
H30F H 0.058956 0.146181 -0.493566 0.144 Uiso 0.453(7) 1 calc R U P A 2
H7C H -0.135(3) 0.715(3) -0.257(3) 0.074(12) Uiso 1 1 d . . . . .
H7D H -0.090(3) 0.780(3) -0.213(2) 0.057(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O4 2.0558(15) . ?
Co O7 2.084(2) . ?
Co O5 2.1353(16) 2_465 ?
Co N1 2.1528(19) . ?
Co O8 2.1594(16) . ?
Co N3 2.1754(19) . ?
O1 C7 1.223(3) . ?
O2 C16 1.235(3) . ?
O3 C19 1.245(3) . ?
O4 C19 1.272(3) . ?
O5 C26 1.263(2) . ?
O6 C26 1.263(3) . ?
O7 H7C 0.85(4) . ?
O7 H7D 0.80(3) . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8500 . ?
N1 C5 1.338(3) . ?
N1 C1 1.340(3) . ?
N2 C7 1.347(3) . ?
N2 C6 1.448(4) . ?
N2 H2A 0.8600 . ?
N3 C10 1.339(3) . ?
N3 C14 1.344(3) . ?
N4 C16 1.338(3) . ?
N4 C15 1.452(3) . ?
N4 H4A 0.8600 . ?
C1 C2 1.381(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(4) . ?
C2 C6 1.514(4) . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.371(4) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.505(4) . ?
C8 C9 1.506(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.507(5) 2_484 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.382(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.385(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.379(3) . ?
C13 C15 1.516(3) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.508(3) . ?
C17 C18 1.494(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.516(5) 2 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.506(3) . ?
C20 C25 1.384(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.396(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.377(4) . ?
C22 C27 1.544(3) . ?
C23 C24 1.398(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.385(3) . ?
C24 C26 1.487(3) . ?
C25 H25A 0.9300 . ?
C27 C30' 1.362(10) . ?
C27 C29 1.430(15) . ?
C27 C30 1.501(9) . ?
C27 C29' 1.52(2) . ?
C27 C28' 1.686(9) . ?
C27 C28 1.690(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co O7 92.97(8) . . ?
O4 Co O5 91.80(6) . 2_465 ?
O7 Co O5 174.00(7) . 2_465 ?
O4 Co N1 90.11(7) . . ?
O7 Co N1 90.16(8) . . ?
O5 Co N1 86.18(7) 2_465 . ?
O4 Co O8 174.45(6) . . ?
O7 Co O8 85.58(8) . . ?
O5 Co O8 90.01(6) 2_465 . ?
N1 Co O8 95.25(7) . . ?
O4 Co N3 87.41(7) . . ?
O7 Co N3 98.63(8) . . ?
O5 Co N3 85.22(7) 2_465 . ?
N1 Co N3 170.97(8) . . ?
O8 Co N3 87.51(7) . . ?
C19 O4 Co 127.58(16) . . ?
C26 O5 Co 127.29(15) . 2_465 ?
Co O7 H7C 99(2) . . ?
Co O7 H7D 119(2) . . ?
H7C O7 H7D 105(3) . . ?
Co O8 H8C 109.0 . . ?
Co O8 H8D 109.3 . . ?
H8C O8 H8D 107.8 . . ?
C5 N1 C1 116.9(2) . . ?
C5 N1 Co 123.02(17) . . ?
C1 N1 Co 119.95(15) . . ?
C7 N2 C6 123.1(2) . . ?
C7 N2 H2A 118.5 . . ?
C6 N2 H2A 118.5 . . ?
C10 N3 C14 116.7(2) . . ?
C10 N3 Co 125.51(17) . . ?
C14 N3 Co 117.75(15) . . ?
C16 N4 C15 121.20(19) . . ?
C16 N4 H4A 119.4 . . ?
C15 N4 H4A 119.4 . . ?
N1 C1 C2 124.6(2) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 C6 122.8(2) . . ?
C1 C2 C6 119.9(2) . . ?
C2 C3 C4 119.1(3) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 H3A 120.5 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4B 120.1 . . ?
C3 C4 H4B 120.1 . . ?
N1 C5 C4 122.4(2) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
N2 C6 C2 112.5(2) . . ?
N2 C6 H6A 109.1 . . ?
C2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C2 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 N2 120.9(3) . . ?
O1 C7 C8 123.5(3) . . ?
N2 C7 C8 115.6(2) . . ?
C7 C8 C9 114.8(2) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C9 112.9(3) . 2_484 ?
C8 C9 H9A 109.0 . . ?
C9 C9 H9A 109.0 2_484 . ?
C8 C9 H9B 109.0 . . ?
C9 C9 H9B 109.0 2_484 . ?
H9A C9 H9B 107.8 . . ?
N3 C10 C11 122.8(2) . . ?
N3 C10 H10A 118.6 . . ?
C11 C10 H10A 118.6 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 117.0(2) . . ?
C14 C13 C15 119.9(2) . . ?
C12 C13 C15 123.1(2) . . ?
N3 C14 C13 124.8(2) . . ?
N3 C14 H14A 117.6 . . ?
C13 C14 H14A 117.6 . . ?
N4 C15 C13 112.8(2) . . ?
N4 C15 H15A 109.0 . . ?
C13 C15 H15A 109.0 . . ?
N4 C15 H15B 109.0 . . ?
C13 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O2 C16 N4 121.6(2) . . ?
O2 C16 C17 122.6(2) . . ?
N4 C16 C17 115.8(2) . . ?
C18 C17 C16 115.1(2) . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 C18 113.3(3) . 2 ?
C17 C18 H18A 108.9 . . ?
C18 C18 H18A 108.9 2 . ?
C17 C18 H18B 108.9 . . ?
C18 C18 H18B 108.9 2 . ?
H18A C18 H18B 107.7 . . ?
O3 C19 O4 125.6(2) . . ?
O3 C19 C20 118.8(2) . . ?
O4 C19 C20 115.7(2) . . ?
C25 C20 C21 119.7(2) . . ?
C25 C20 C19 119.68(19) . . ?
C21 C20 C19 120.6(2) . . ?
C20 C21 C22 121.2(2) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
C23 C22 C21 117.8(2) . . ?
C23 C22 C27 120.9(2) . . ?
C21 C22 C27 121.3(3) . . ?
C22 C23 C24 122.1(2) . . ?
C22 C23 H23A 118.9 . . ?
C24 C23 H23A 118.9 . . ?
C25 C24 C23 118.9(2) . . ?
C25 C24 C26 120.5(2) . . ?
C23 C24 C26 120.6(2) . . ?
C20 C25 C24 120.3(2) . . ?
C20 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
O5 C26 O6 124.2(2) . . ?
O5 C26 C24 118.45(19) . . ?
O6 C26 C24 117.3(2) . . ?
C29 C27 C30 119.6(8) . . ?
C30' C27 C29' 117.1(9) . . ?
C30' C27 C22 113.5(4) . . ?
C29 C27 C22 110.2(6) . . ?
C30 C27 C22 112.0(4) . . ?
C29' C27 C22 112.0(7) . . ?
C30' C27 C28' 106.7(8) . . ?
C29' C27 C28' 98.8(7) . . ?
C22 C27 C28' 107.1(3) . . ?
C29 C27 C28 108.7(6) . . ?
C30 C27 C28 101.2(6) . . ?
C22 C27 C28 103.6(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28' H28D 109.5 . . ?
C27 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C27 C29' H29D 109.5 . . ?
C27 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C27 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C27 C30' H30D 109.5 . . ?
C27 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C27 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?

_refine_diff_density_max         0.953
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.059


####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2108139'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H18 Co N3 O6'
_chemical_formula_weight         419.27

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.4957(3)
_cell_length_b                   10.1234(3)
_cell_length_c                   16.8070(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.706(2)
_cell_angle_gamma                90
_cell_volume                     1710.41(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9058
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.045
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30842
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.026
_diffrn_reflns_theta_max         28.291
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4250
_reflns_number_gt                3018
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0851P)²+0.9270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4250
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1293
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Co Co 0.44619(4) 0.84263(3) 0.56177(2) 0.03098(15) Uani 1 1 d . . . . .
O1 O -0.1035(3) 0.7732(5) 0.1427(3) 0.1057(15) Uani 1 1 d . . . . .
O2 O 0.3582(2) 0.71729(19) 0.63909(13) 0.0352(5) Uani 1 1 d . . . . .
O3 O 0.4418(3) 0.6282(2) 0.54751(17) 0.0556(8) Uani 1 1 d . . . . .
O4 O 0.4085(3) 0.01394(19) 0.61413(13) 0.0427(6) Uani 1 1 d . . . . .
O5 O 0.4359(3) 0.1415(2) 0.51406(13) 0.0378(5) Uani 1 1 d . . . . .
N1 N 0.2662(3) 0.8549(3) 0.46050(18) 0.0415(7) Uani 1 1 d . . . . .
N2 N 0.1166(3) 0.7352(3) 0.18186(19) 0.0537(8) Uani 1 1 d . . . . .
H2A H 0.190576 0.745301 0.170168 0.064 Uiso 1 1 calc R U . . .
N3 N 0.3596(3) 0.3323(2) 0.83819(15) 0.0357(6) Uani 1 1 d . . . . .
H3A H 0.356886 0.401969 0.866914 0.043 Uiso 1 1 calc R U . . .
H3B H 0.360044 0.255384 0.860020 0.043 Uiso 1 1 calc R U . . .
C1 C 0.2471(4) 0.7726(3) 0.3952(2) 0.0428(8) Uani 1 1 d . . . . .
H1A H 0.316151 0.716041 0.393537 0.051 Uiso 1 1 calc R U . . .
C2 C 0.1319(4) 0.7673(4) 0.3308(2) 0.0483(9) Uani 1 1 d . . . . .
C3 C 0.0289(5) 0.8500(5) 0.3351(3) 0.0675(12) Uani 1 1 d . . . . .
H3C H -0.052225 0.847667 0.293977 0.081 Uiso 1 1 calc R U . . .
C4 C 0.0482(5) 0.9353(5) 0.4007(3) 0.0729(13) Uani 1 1 d . . . . .
H4A H -0.019472 0.992605 0.403766 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1671(4) 0.9362(4) 0.4618(3) 0.0563(10) Uani 1 1 d . . . . .
H5A H 0.178937 0.995413 0.505635 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1178(5) 0.6713(4) 0.2589(2) 0.0595(11) Uani 1 1 d . . . . .
H6A H 0.190972 0.608850 0.273640 0.071 Uiso 1 1 calc R U . . .
H6B H 0.035881 0.621778 0.250574 0.071 Uiso 1 1 calc R U . . .
C7 C 0.0053(5) 0.7789(6) 0.1285(3) 0.0709(13) Uani 1 1 d . . . . .
C8 C 0.0174(6) 0.8390(7) 0.0498(3) 0.095(2) Uani 1 1 d . . . . .
H8A H 0.105425 0.820017 0.044893 0.114 Uiso 1 1 calc R U . . .
H8B H -0.046738 0.797217 0.003294 0.114 Uiso 1 1 calc R U . . .
C9 C -0.0029(7) 0.9760(7) 0.0442(4) 0.112(2) Uani 1 1 d . . . . .
H9A H 0.065381 1.020237 0.087305 0.168 Uiso 1 1 calc R U . . .
H9B H -0.088790 0.997398 0.051629 0.168 Uiso 1 1 calc R U . . .
C10 C 0.3926(3) 0.6160(3) 0.60708(19) 0.0313(6) Uani 1 1 d . . . . .
C11 C 0.3816(3) 0.4814(3) 0.64092(17) 0.0268(6) Uani 1 1 d . . . . .
C12 C 0.3627(3) 0.4683(3) 0.71922(17) 0.0290(6) Uani 1 1 d . . . . .
H12A H 0.349534 0.543038 0.748049 0.035 Uiso 1 1 calc R U . . .
C13 C 0.3634(3) 0.3442(3) 0.75445(17) 0.0282(6) Uani 1 1 d . . . . .
C14 C 0.3762(3) 0.2320(3) 0.70887(17) 0.0271(6) Uani 1 1 d . . . . .
H14A H 0.372769 0.148378 0.731073 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3939(3) 0.2452(3) 0.63047(16) 0.0247(6) Uani 1 1 d . . . . .
C16 C 0.3982(3) 0.3694(3) 0.59710(17) 0.0278(6) Uani 1 1 d . . . . .
H16A H 0.412198 0.377979 0.545169 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4149(3) 0.1251(3) 0.58255(17) 0.0265(6) Uani 1 1 d . . . . .
O6 O -0.2956(5) 0.9575(5) 0.1262(3) 0.1288(16) Uani 1 1 d . . . . .
H6D H -0.223829 0.913612 0.135247 0.155 Uiso 1 1 d R U . . .
H6E H -0.323159 0.981390 0.075637 0.155 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O5 2.022(2) 3_666 ?
Co O4 2.034(2) 1_565 ?
Co N1 2.152(3) . ?
Co O3 2.183(2) . ?
Co O2 2.200(2) . ?
Co N3 2.241(3) 2_656 ?
O1 C7 1.234(6) . ?
O2 C10 1.258(3) . ?
O3 C10 1.258(3) . ?
O4 C17 1.254(3) . ?
O5 C17 1.243(3) . ?
N1 C5 1.332(5) . ?
N1 C1 1.347(4) . ?
N2 C7 1.327(6) . ?
N2 C6 1.444(5) . ?
N2 H2A 0.8600 . ?
N3 C13 1.424(3) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
C1 C2 1.373(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.386(6) . ?
C2 C6 1.524(5) . ?
C3 C4 1.368(6) . ?
C3 H3C 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.493(7) . ?
C8 C9 1.402(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C9 1.580(11) 3_575 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.494(4) . ?
C11 C16 1.390(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.388(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.398(4) . ?
C14 C15 1.389(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(3) . ?
C15 C17 1.509(4) . ?
C16 H16A 0.9300 . ?
O6 H6D 0.8500 . ?
O6 H6E 0.8500 . ?

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
O5 Co O4 115.78(9) 3_666 1_565 ?
O5 Co N1 93.10(10) 3_666 . ?
O4 Co N1 93.30(10) 1_565 . ?
O5 Co O3 90.42(8) 3_666 . ?
O4 Co O3 153.47(8) 1_565 . ?
N1 Co O3 89.11(11) . . ?
O5 Co O2 148.75(8) 3_666 . ?
O4 Co O2 93.99(8) 1_565 . ?
N1 Co O2 94.50(10) . . ?
O3 Co O2 59.48(8) . . ?
O5 Co N3 83.51(9) 3_666 2_656 ?
O4 Co N3 87.89(10) 1_565 2_656 ?
N1 Co N3 176.60(9) . 2_656 ?
O3 Co N3 91.24(11) . 2_656 ?
O2 Co N3 88.59(9) . 2_656 ?
C10 O2 Co 89.82(17) . . ?
C10 O3 Co 90.59(18) . . ?
C17 O4 Co 122.77(18) . 1_545 ?
C17 O5 Co 153.8(2) . 3_666 ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Co 122.3(3) . . ?
C1 N1 Co 120.0(2) . . ?
C7 N2 C6 122.3(4) . . ?
C7 N2 H2A 118.8 . . ?
C6 N2 H2A 118.8 . . ?
C13 N3 Co 117.4(2) . 2_646 ?
C13 N3 H3A 120.0 . . ?
Co N3 H3A 73.2 2_646 . ?
C13 N3 H3B 120.0 . . ?
Co N3 H3B 80.2 2_646 . ?
H3A N3 H3B 120.0 . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 117.3(4) . . ?
C1 C2 C6 120.8(4) . . ?
C3 C2 C6 121.8(4) . . ?
C4 C3 C2 119.1(4) . . ?
C4 C3 H3C 120.4 . . ?
C2 C3 H3C 120.4 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
N2 C6 C2 113.5(3) . . ?
N2 C6 H6A 108.9 . . ?
C2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C2 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
O1 C7 N2 122.5(4) . . ?
O1 C7 C8 120.6(5) . . ?
N2 C7 C8 116.9(4) . . ?
C9 C8 C7 114.4(5) . . ?
C9 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C8 C9 C9 108.8(7) . 3_575 ?
C8 C9 H9A 109.9 . . ?
C9 C9 H9A 109.9 3_575 . ?
C8 C9 H9B 109.9 . . ?
C9 C9 H9B 109.9 3_575 . ?
H9A C9 H9B 108.3 . . ?
O2 C10 O3 119.7(3) . . ?
O2 C10 C11 121.2(2) . . ?
O3 C10 C11 119.1(2) . . ?
C16 C11 C12 119.8(2) . . ?
C16 C11 C10 120.5(2) . . ?
C12 C11 C10 119.6(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 119.4(2) . . ?
C12 C13 N3 120.0(2) . . ?
C14 C13 N3 120.5(2) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 C17 119.3(2) . . ?
C14 C15 C17 120.6(2) . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16A 119.9 . . ?
C11 C16 H16A 119.9 . . ?
O5 C17 O4 123.8(2) . . ?
O5 C17 C15 118.6(2) . . ?
O4 C17 C15 117.6(2) . . ?
H6D O6 H6E 110.9 . . ?

_refine_diff_density_max         0.811
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.091





#===END



#===END
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2108137'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2021-09-07 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 Co1.50 N6 O17'
_chemical_formula_weight         929.23

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1047(7)
_cell_length_b                   11.1545(8)
_cell_length_c                   22.7393(17)
_cell_angle_alpha                99.678(4)
_cell_angle_beta                 93.310(4)
_cell_angle_gamma                106.073(4)
_cell_volume                     2174.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.37

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             973
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6862
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41181
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         28.447
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10858
_reflns_number_gt                8735
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0897P)²+1.7539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10858
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 1.500000 1.500000 0.500000 0.02103(11) Uani 1 2 d S . P . .
Co2 Co 1.17558(3) 1.19193(3) 0.16459(2) 0.02502(10) Uani 1 1 d . . . . .
O1 O 1.8524(4) 1.4376(2) 0.68565(11) 0.0670(8) Uani 1 1 d . . . . .
O2 O 1.8833(4) 1.1740(3) 0.95619(12) 0.0766(9) Uani 1 1 d . . . . .
O3 O 1.4724(3) 1.1551(2) 0.37327(10) 0.0493(5) Uani 1 1 d . . . . .
O4 O 1.5278(2) 1.55214(17) 0.41854(7) 0.0285(4) Uani 1 1 d . . . . .
O5 O 1.7037(2) 1.74252(19) 0.44240(8) 0.0382(4) Uani 1 1 d . . . . .
O6 O 1.9083(3) 1.9611(2) 0.27946(9) 0.0489(5) Uani 1 1 d . . . . .
O7 O 1.8640(3) 1.8507(2) 0.18595(9) 0.0462(5) Uani 1 1 d . . . . .
O8 O 1.4137(3) 1.4609(2) 0.13575(8) 0.0464(5) Uani 1 1 d . . . . .
O9 O 1.3156(2) 1.36975(16) 0.20997(8) 0.0311(4) Uani 1 1 d . . . . .
O10 O 1.64870(19) 1.68046(16) 0.54828(8) 0.0287(4) Uani 1 1 d . . . . .
H10C H 1.597303 1.720330 0.569696 0.034 Uiso 1 1 d R U . . .
H10D H 1.690295 1.725880 0.523806 0.034 Uiso 1 1 d R U . . .
O11 O 1.2380(3) 1.2355(2) 0.08074(9) 0.0489(5) Uani 1 1 d . . . . .
H11C H 1.231750 1.169639 0.054532 0.059 Uiso 1 1 d R U . . .
H11D H 1.326180 1.289131 0.083312 0.059 Uiso 1 1 d R U . . .
O12 O 1.0336(2) 1.00639(17) 0.12363(8) 0.0343(4) Uani 1 1 d . . . . .
H12B H 0.992790 0.965936 0.149916 0.041 Uiso 1 1 d R U . . .
H12C H 1.085623 0.964296 0.103917 0.041 Uiso 1 1 d R U . . .
O13 O 1.1167(2) 1.15436(18) 0.24764(8) 0.0369(4) Uani 1 1 d . . . . .
H13C H 1.023045 1.151878 0.249830 0.044 Uiso 1 1 d R U . . .
H13D H 1.171086 1.215056 0.274760 0.044 Uiso 1 1 d R U . . .
N1 N 1.6954(2) 1.42185(19) 0.49253(9) 0.0272(4) Uani 1 1 d . . . . .
N2 N 1.8656(3) 1.2537(3) 0.63160(12) 0.0446(6) Uani 1 1 d . . . . .
H2A H 1.830803 1.172153 0.625112 0.053 Uiso 1 1 calc R U . . .
N3 N 1.7152(4) 1.2787(3) 0.98043(12) 0.0568(8) Uani 1 1 d . . . . .
H3A H 1.674336 1.336518 0.973425 0.068 Uiso 1 1 calc R U . . .
N4 N 1.9839(3) 1.2642(2) 1.15110(10) 0.0339(5) Uani 1 1 d . . . . .
N5 N 1.3728(3) 1.1239(2) 0.17410(10) 0.0337(5) Uani 1 1 d . . . . .
N6 N 1.6627(3) 1.0853(3) 0.33700(11) 0.0424(6) Uani 1 1 d . . . . .
H6A H 1.715171 1.032020 0.337484 0.051 Uiso 1 1 calc R U . . .
C1 C 1.7531(3) 1.4029(3) 0.43997(12) 0.0337(5) Uani 1 1 d . . . . .
H1A H 1.708113 1.423457 0.406763 0.040 Uiso 1 1 calc R U . . .
C2 C 1.8760(3) 1.3544(3) 0.43299(13) 0.0402(6) Uani 1 1 d . . . . .
H2B H 1.913305 1.343250 0.395867 0.048 Uiso 1 1 calc R U . . .
C3 C 1.9425(3) 1.3227(3) 0.48147(14) 0.0395(6) Uani 1 1 d . . . . .
H3B H 2.025563 1.289856 0.477518 0.047 Uiso 1 1 calc R U . . .
C4 C 1.8857(3) 1.3399(3) 0.53596(13) 0.0358(6) Uani 1 1 d . . . . .
C5 C 1.7612(3) 1.3895(2) 0.53929(11) 0.0304(5) Uani 1 1 d . . . . .
H5A H 1.721519 1.400713 0.575937 0.036 Uiso 1 1 calc R U . . .
C6 C 1.9652(4) 1.3141(4) 0.59050(16) 0.0538(9) Uani 1 1 d . . . . .
H6B H 2.029065 1.260560 0.576948 0.065 Uiso 1 1 calc R U . . .
H6C H 2.033093 1.394248 0.612657 0.065 Uiso 1 1 calc R U . . .
C7 C 1.8270(4) 1.3217(3) 0.67904(14) 0.0446(7) Uani 1 1 d . . . . .
C8 C 1.7524(4) 1.2493(3) 0.72506(14) 0.0486(7) Uani 1 1 d . . . . .
H8A H 1.760151 1.163168 0.716836 0.058 Uiso 1 1 calc R U . . .
H8B H 1.644363 1.245086 0.723441 0.058 Uiso 1 1 calc R U . . .
C9 C 1.8340(4) 1.3174(3) 0.78691(14) 0.0484(7) Uani 1 1 d . . . . .
H9A H 1.943135 1.327075 0.786610 0.058 Uiso 1 1 calc R U . . .
H9B H 1.820986 1.401793 0.795053 0.058 Uiso 1 1 calc R U . . .
C10 C 1.7768(4) 1.2497(4) 0.83699(14) 0.0527(8) Uani 1 1 d . . . . .
H10A H 1.795782 1.167331 0.830826 0.063 Uiso 1 1 calc R U . . .
H10B H 1.666760 1.236012 0.836634 0.063 Uiso 1 1 calc R U . . .
C11 C 1.8576(5) 1.3276(4) 0.89728(16) 0.0696(11) Uani 1 1 d . . . . .
H11A H 1.967823 1.352324 0.895274 0.084 Uiso 1 1 calc R U . . .
H11B H 1.826335 1.404504 0.905815 0.084 Uiso 1 1 calc R U . . .
C12 C 1.8217(4) 1.2552(3) 0.94752(14) 0.0495(8) Uani 1 1 d . . . . .
C13 C 1.6637(4) 1.2107(5) 1.02818(16) 0.0621(10) Uani 1 1 d . . . . .
H13A H 1.661338 1.122542 1.015936 0.075 Uiso 1 1 calc R U . . .
H13B H 1.559754 1.212604 1.034302 0.075 Uiso 1 1 calc R U . . .
C14 C 1.7662(3) 1.2665(3) 1.08699(14) 0.0445(7) Uani 1 1 d . . . . .
C15 C 1.8915(3) 1.2235(3) 1.09932(13) 0.0400(6) Uani 1 1 d . . . . .
H15A H 1.912463 1.163211 1.070114 0.048 Uiso 1 1 calc R U . . .
C16 C 1.9529(4) 1.3512(3) 1.19302(14) 0.0424(6) Uani 1 1 d . . . . .
H16A H 2.015839 1.380248 1.229250 0.051 Uiso 1 1 calc R U . . .
C17 C 1.8310(4) 1.3987(3) 1.18403(17) 0.0555(8) Uani 1 1 d . . . . .
H17A H 1.812052 1.458953 1.213836 0.067 Uiso 1 1 calc R U . . .
C18 C 1.7371(4) 1.3564(4) 1.13044(17) 0.0550(9) Uani 1 1 d . . . . .
H18A H 1.654774 1.388314 1.123697 0.066 Uiso 1 1 calc R U . . .
C19 C 1.4156(3) 1.0525(3) 0.12884(13) 0.0402(6) Uani 1 1 d . . . . .
H19A H 1.355278 1.028805 0.092011 0.048 Uiso 1 1 calc R U . . .
C20 C 1.5450(4) 1.0123(3) 0.13434(15) 0.0473(7) Uani 1 1 d . . . . .
H20A H 1.569795 0.960615 0.102259 0.057 Uiso 1 1 calc R U . . .
C21 C 1.6368(4) 1.0502(3) 0.18832(14) 0.0442(7) Uani 1 1 d . . . . .
H21A H 1.726052 1.025930 0.192747 0.053 Uiso 1 1 calc R U . . .
C22 C 1.5959(3) 1.1242(3) 0.23584(12) 0.0351(6) Uani 1 1 d . . . . .
C23 C 1.4617(3) 1.1581(3) 0.22661(12) 0.0342(5) Uani 1 1 d . . . . .
H23A H 1.432188 1.206818 0.258518 0.041 Uiso 1 1 calc R U . . .
C24 C 1.6945(3) 1.1730(3) 0.29514(13) 0.0415(6) Uani 1 1 d . . . . .
H24A H 1.801705 1.189979 0.287990 0.050 Uiso 1 1 calc R U . . .
H24B H 1.678822 1.252795 0.313568 0.050 Uiso 1 1 calc R U . . .
C25 C 1.5555(4) 1.0849(3) 0.37441(12) 0.0380(6) Uani 1 1 d . . . . .
C26 C 1.5416(5) 0.9933(3) 0.41722(14) 0.0528(8) Uani 1 1 d . . . . .
H26A H 1.461410 0.915486 0.400048 0.063 Uiso 1 1 calc R U . . .
H26B H 1.637542 0.972030 0.421612 0.063 Uiso 1 1 calc R U . . .
C27 C 1.5051(4) 1.0452(3) 0.47829(13) 0.0438(7) Uani 1 1 d . . . . .
H27A H 1.407997 1.064522 0.473970 0.053 Uiso 1 1 calc R U . . .
H27B H 1.584047 1.124069 0.495027 0.053 Uiso 1 1 calc R U . . .
C28 C 1.6179(3) 1.6504(2) 0.40528(10) 0.0244(4) Uani 1 1 d . . . . .
C29 C 1.6198(3) 1.6527(2) 0.33936(10) 0.0239(4) Uani 1 1 d . . . . .
C30 C 1.7246(3) 1.7525(2) 0.32065(11) 0.0259(5) Uani 1 1 d . . . . .
H30A H 1.791330 1.817645 0.348971 0.031 Uiso 1 1 calc R U . . .
C31 C 1.7298(3) 1.7549(2) 0.25988(11) 0.0264(5) Uani 1 1 d . . . . .
C32 C 1.6275(3) 1.6586(2) 0.21795(11) 0.0271(5) Uani 1 1 d . . . . .
H32A H 1.630538 1.660374 0.177286 0.033 Uiso 1 1 calc R U . . .
C33 C 1.5205(3) 1.5595(2) 0.23590(10) 0.0247(4) Uani 1 1 d . . . . .
C34 C 1.5187(3) 1.5568(2) 0.29684(10) 0.0248(4) Uani 1 1 d . . . . .
H34A H 1.449075 1.490134 0.309235 0.030 Uiso 1 1 calc R U . . .
C35 C 1.8447(3) 1.8629(2) 0.24004(12) 0.0317(5) Uani 1 1 d . . . . .
C36 C 1.4079(3) 1.4560(2) 0.19041(10) 0.0262(5) Uani 1 1 d . . . . .
O14 O 2.1587(3) 1.3344(2) 0.34668(9) 0.0480(5) Uani 1 1 d . . . . .
H14C H 2.172918 1.411298 0.343008 0.058 Uiso 1 1 d R U . . .
H14D H 2.211593 1.333655 0.378598 0.058 Uiso 1 1 d R U . . .
O15 O 1.4961(4) 1.4087(3) 0.95181(13) 0.0831(10) Uani 1 1 d . . . . .
H15C H 1.401918 1.366133 0.943684 0.100 Uiso 1 1 d R U . . .
H15D H 1.523796 1.443903 0.922262 0.100 Uiso 1 1 d R U . . .
O16 O 1.8665(4) 0.9926(3) 0.62077(17) 0.0948(12) Uani 1 1 d . . . . .
H16C H 1.771685 0.971011 0.625913 0.114 Uiso 1 1 d R U . . .
H16D H 1.921095 0.997261 0.653155 0.114 Uiso 1 1 d R U . . .
O17 O 1.7509(15) 0.9244(13) 0.0196(6) 0.134(4) Uiso 0.4 1 d . . P A 1
O17' O 1.7373(8) 0.8440(7) 0.0397(3) 0.0149(13) Uiso 0.2 1 d . . P B 2
O18 O 1.2236(9) 1.2622(12) 0.9346(4) 0.153(6) Uani 0.4 1 d . . P C 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.0417(16) 2_886 ?
Co1 O4 2.0417(16) . ?
Co1 O10 2.1602(17) 2_886 ?
Co1 O10 2.1602(17) . ?
Co1 N1 2.191(2) 2_886 ?
Co1 N1 2.191(2) . ?
Co2 O13 2.0709(18) . ?
Co2 O9 2.0939(17) . ?
Co2 O11 2.116(2) . ?
Co2 O12 2.1339(18) . ?
Co2 N4 2.142(2) 1_454 ?
Co2 N5 2.147(2) . ?
O1 C7 1.230(4) . ?
O2 C12 1.226(4) . ?
O3 C25 1.233(3) . ?
O4 C28 1.268(3) . ?
O5 C28 1.251(3) . ?
O6 C35 1.265(3) . ?
O7 C35 1.243(3) . ?
O8 C36 1.257(3) . ?
O9 C36 1.252(3) . ?
O10 H10C 0.8501 . ?
O10 H10D 0.8501 . ?
O11 H11C 0.8504 . ?
O11 H11D 0.8500 . ?
O12 H12B 0.8500 . ?
O12 H12C 0.8501 . ?
O13 H13C 0.8500 . ?
O13 H13D 0.8501 . ?
N1 C5 1.339(3) . ?
N1 C1 1.341(3) . ?
N2 C7 1.334(4) . ?
N2 C6 1.457(4) . ?
N2 H2A 0.8600 . ?
N3 C12 1.315(4) . ?
N3 C13 1.453(4) . ?
N3 H3A 0.8600 . ?
N4 C15 1.340(4) . ?
N4 C16 1.343(4) . ?
N5 C19 1.337(4) . ?
N5 C23 1.338(3) . ?
N6 C25 1.331(4) . ?
N6 C24 1.461(4) . ?
N6 H6A 0.8600 . ?
C1 C2 1.377(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.371(4) . ?
C2 H2B 0.9300 . ?
C3 C4 1.374(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.393(4) . ?
C4 C6 1.509(4) . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.508(4) . ?
C8 C9 1.521(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.509(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.518(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.507(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.517(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C18 1.377(5) . ?
C14 C15 1.386(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.375(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.379(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.377(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.380(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.390(4) . ?
C22 C24 1.504(4) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.512(4) . ?
C26 C27 1.505(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C27 1.515(5) 2_876 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.505(3) . ?
C29 C34 1.389(3) . ?
C29 C30 1.396(3) . ?
C30 C31 1.390(3) . ?
C30 H30A 0.9300 . ?
C31 C32 1.389(3) . ?
C31 C35 1.513(3) . ?
C32 C33 1.392(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.392(3) . ?
C33 C36 1.508(3) . ?
C34 H34A 0.9300 . ?
O14 H14C 0.8501 . ?
O14 H14D 0.8500 . ?
O15 H15C 0.8500 . ?
O15 H15D 0.8498 . ?
O16 H16C 0.8500 . ?
O16 H16D 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1 O4 180.0 2_886 . ?
O4 Co1 O10 93.00(7) 2_886 2_886 ?
O4 Co1 O10 87.00(7) . 2_886 ?
O4 Co1 O10 87.00(7) 2_886 . ?
O4 Co1 O10 93.00(7) . . ?
O10 Co1 O10 180.0 2_886 . ?
O4 Co1 N1 90.37(7) 2_886 2_886 ?
O4 Co1 N1 89.63(7) . 2_886 ?
O10 Co1 N1 90.95(7) 2_886 2_886 ?
O10 Co1 N1 89.05(7) . 2_886 ?
O4 Co1 N1 89.63(7) 2_886 . ?
O4 Co1 N1 90.37(7) . . ?
O10 Co1 N1 89.05(7) 2_886 . ?
O10 Co1 N1 90.95(7) . . ?
N1 Co1 N1 180.00(10) 2_886 . ?
O13 Co2 O9 87.20(7) . . ?
O13 Co2 O11 178.50(8) . . ?
O9 Co2 O11 91.36(8) . . ?
O13 Co2 O12 89.38(7) . . ?
O9 Co2 O12 176.31(7) . . ?
O11 Co2 O12 92.08(8) . . ?
O13 Co2 N4 92.08(8) . 1_454 ?
O9 Co2 N4 92.31(8) . 1_454 ?
O11 Co2 N4 87.56(9) . 1_454 ?
O12 Co2 N4 89.18(8) . 1_454 ?
O13 Co2 N5 90.95(8) . . ?
O9 Co2 N5 87.11(8) . . ?
O11 Co2 N5 89.39(9) . . ?
O12 Co2 N5 91.58(8) . . ?
N4 Co2 N5 176.88(9) 1_454 . ?
C28 O4 Co1 129.83(15) . . ?
C36 O9 Co2 129.94(16) . . ?
Co1 O10 H10C 110.2 . . ?
Co1 O10 H10D 110.2 . . ?
H10C O10 H10D 108.5 . . ?
Co2 O11 H11C 112.8 . . ?
Co2 O11 H11D 113.1 . . ?
H11C O11 H11D 110.5 . . ?
Co2 O12 H12B 110.8 . . ?
Co2 O12 H12C 110.8 . . ?
H12B O12 H12C 108.9 . . ?
Co2 O13 H13C 108.8 . . ?
Co2 O13 H13D 108.8 . . ?
H13C O13 H13D 107.8 . . ?
C5 N1 C1 117.1(2) . . ?
C5 N1 Co1 122.19(16) . . ?
C1 N1 Co1 120.68(17) . . ?
C7 N2 C6 121.6(3) . . ?
C7 N2 H2A 119.2 . . ?
C6 N2 H2A 119.2 . . ?
C12 N3 C13 122.5(3) . . ?
C12 N3 H3A 118.8 . . ?
C13 N3 H3A 118.8 . . ?
C15 N4 C16 117.9(2) . . ?
C15 N4 Co2 120.02(19) . 1_656 ?
C16 N4 Co2 122.06(19) . 1_656 ?
C19 N5 C23 117.7(2) . . ?
C19 N5 Co2 122.89(19) . . ?
C23 N5 Co2 119.34(18) . . ?
C25 N6 C24 122.3(2) . . ?
C25 N6 H6A 118.8 . . ?
C24 N6 H6A 118.8 . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2B 120.4 . . ?
C1 C2 H2B 120.4 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3B 120.2 . . ?
C4 C3 H3B 120.2 . . ?
C3 C4 C5 117.8(2) . . ?
C3 C4 C6 119.8(3) . . ?
C5 C4 C6 122.2(3) . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C4 116.2(3) . . ?
N2 C6 H6B 108.2 . . ?
C4 C6 H6B 108.2 . . ?
N2 C6 H6C 108.2 . . ?
C4 C6 H6C 108.2 . . ?
H6B C6 H6C 107.4 . . ?
O1 C7 N2 122.2(3) . . ?
O1 C7 C8 121.4(3) . . ?
N2 C7 C8 116.4(3) . . ?
C7 C8 C9 108.6(3) . . ?
C7 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
C10 C9 C8 114.0(3) . . ?
C10 C9 H9A 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 110.5(3) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 C10 112.2(3) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O2 C12 N3 120.9(3) . . ?
O2 C12 C11 122.2(4) . . ?
N3 C12 C11 116.9(3) . . ?
N3 C13 C14 112.8(3) . . ?
N3 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C18 C14 C15 117.7(3) . . ?
C18 C14 C13 122.5(3) . . ?
C15 C14 C13 119.7(3) . . ?
N4 C15 C14 123.4(3) . . ?
N4 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
N4 C16 C17 122.0(3) . . ?
N4 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C16 C17 C18 119.4(3) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C14 C18 C17 119.5(3) . . ?
C14 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
N5 C19 C20 123.0(3) . . ?
N5 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 H20A 120.7 . . ?
C19 C20 H20A 120.7 . . ?
C20 C21 C22 119.8(3) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 117.7(3) . . ?
C21 C22 C24 122.3(3) . . ?
C23 C22 C24 120.0(3) . . ?
N5 C23 C22 123.2(3) . . ?
N5 C23 H23A 118.4 . . ?
C22 C23 H23A 118.4 . . ?
N6 C24 C22 113.8(3) . . ?
N6 C24 H24A 108.8 . . ?
C22 C24 H24A 108.8 . . ?
N6 C24 H24B 108.8 . . ?
C22 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
O3 C25 N6 121.1(3) . . ?
O3 C25 C26 122.7(3) . . ?
N6 C25 C26 116.2(3) . . ?
C27 C26 C25 113.3(3) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C27 113.4(3) . 2_876 ?
C26 C27 H27A 108.9 . . ?
C27 C27 H27A 108.9 2_876 . ?
C26 C27 H27B 108.9 . . ?
C27 C27 H27B 108.9 2_876 . ?
H27A C27 H27B 107.7 . . ?
O5 C28 O4 125.1(2) . . ?
O5 C28 C29 119.0(2) . . ?
O4 C28 C29 115.9(2) . . ?
C34 C29 C30 119.5(2) . . ?
C34 C29 C28 120.9(2) . . ?
C30 C29 C28 119.6(2) . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 C35 120.6(2) . . ?
C30 C31 C35 119.9(2) . . ?
C31 C32 C33 121.0(2) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 C36 120.0(2) . . ?
C32 C33 C36 121.0(2) . . ?
C29 C34 C33 120.7(2) . . ?
C29 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
O7 C35 O6 125.0(2) . . ?
O7 C35 C31 117.7(2) . . ?
O6 C35 C31 117.2(2) . . ?
O9 C36 O8 124.4(2) . . ?
O9 C36 C33 117.3(2) . . ?
O8 C36 C33 118.3(2) . . ?
H14C O14 H14D 108.4 . . ?
H15C O15 H15D 108.1 . . ?
H16C O16 H16D 110.1 . . ?

_refine_diff_density_max         1.899
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.092


