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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2060072'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-01-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 Co N2 O6, 2(H2 O)'
_chemical_formula_sum            'C11 H14 Co N2 O8'
_chemical_formula_weight         361.17
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.0748(9)
_cell_length_b                   7.2456(4)
_cell_length_c                   21.3863(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2645.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6626
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22252
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2390
_reflns_number_total             3050
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3050
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+2.3326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups, All O(H,H) groups
2. Restrained distances
 N1-H1
 0.86 with sigma of 0.01
 O1W-H1WB = O1W-H1WA = O2W-H2WA = O2W-H2WB = H3WA-O3W = O3W-H3WB
 0.85 with sigma of 0.01
 H1WB-H1WA = H4WA-H4WB = H2WA-H2WB = H3WA-H3WB
 1.39 with sigma of 0.01
 O4W-H4WB = O4W-H4WA
 0.85 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.58625(2) 0.27581(4) 0.56993(2) 0.00998(8) Uani 1 1 d . . . . .
O1W O 0.55972(8) 0.5513(2) 0.55940(7) 0.0147(3) Uani 1 1 d D . . . .
H1WA H 0.5135(7) 0.587(3) 0.5671(9) 0.022 Uiso 1 1 d D U . . .
H1WB H 0.5744(11) 0.600(3) 0.5252(7) 0.022 Uiso 1 1 d D U . . .
O1 O 0.58510(8) 0.3014(2) 0.42533(7) 0.0209(3) Uani 1 1 d . . . . .
O2 O 0.67137(8) 0.3088(2) 0.50314(6) 0.0163(3) Uani 1 1 d . . . . .
O2W O 0.59965(8) -0.0128(2) 0.56105(7) 0.0153(3) Uani 1 1 d D . . . .
H2WA H 0.5827(12) -0.058(3) 0.5273(6) 0.023 Uiso 1 1 d D U . . .
H2WB H 0.5728(12) -0.054(3) 0.5915(6) 0.023 Uiso 1 1 d D U . . .
O3 O 0.95573(8) 0.2849(2) 0.45808(6) 0.0138(3) Uani 1 1 d . . . . .
O3W O 0.48766(9) 0.1485(2) 0.34083(7) 0.0190(3) Uani 1 1 d D . . . .
H3WA H 0.4994(13) 0.076(3) 0.3118(8) 0.028 Uiso 1 1 d D U . . .
H3WB H 0.5271(9) 0.177(3) 0.3624(9) 0.028 Uiso 1 1 d D U . . .
O4 O 0.99579(8) 0.23587(19) 0.36239(6) 0.0128(3) Uani 1 1 d . . . . .
O4W O 0.49928(11) -0.0297(2) 0.23109(7) 0.0279(4) Uani 1 1 d D . . . .
H4WA H 0.4950(17) 0.054(2) 0.2036(9) 0.042 Uiso 1 1 d D U . . .
H4WB H 0.5064(17) -0.1330(18) 0.2129(11) 0.042 Uiso 1 1 d D U . . .
N1 N 0.75064(11) 0.2073(3) 0.12434(8) 0.0197(4) Uani 1 1 d D . . . .
H1 H 0.7652(15) 0.185(3) 0.0868(6) 0.030 Uiso 1 1 d D U . . .
N2 N 0.67338(9) 0.2177(2) 0.13732(8) 0.0132(4) Uani 1 1 d . . . . .
C1 C 0.65397(12) 0.3036(3) 0.44580(9) 0.0123(4) Uani 1 1 d . . . . .
C2 C 0.72027(11) 0.2959(3) 0.39969(9) 0.0107(4) Uani 1 1 d . . . . .
C3 C 0.79754(11) 0.2917(3) 0.42052(9) 0.0117(4) Uani 1 1 d . . . . .
H3 H 0.808431 0.297798 0.463074 0.014 Uiso 1 1 calc R U . . .
C4 C 0.85821(11) 0.2783(3) 0.37758(9) 0.0109(4) Uani 1 1 d . . . . .
C5 C 0.84188(11) 0.2683(3) 0.31373(9) 0.0112(4) Uani 1 1 d . . . . .
H5 H 0.882878 0.259281 0.285264 0.013 Uiso 1 1 calc R U . . .
C6 C 0.76455(11) 0.2716(3) 0.29197(9) 0.0111(4) Uani 1 1 d . . . . .
C7 C 0.70492(11) 0.2870(3) 0.33614(9) 0.0124(4) Uani 1 1 d . . . . .
H7 H 0.653216 0.291471 0.322551 0.015 Uiso 1 1 calc R U . . .
C8 C 0.94047(11) 0.2667(3) 0.40062(9) 0.0104(4) Uani 1 1 d . . . . .
C9 C 0.79478(12) 0.2263(3) 0.17537(10) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.849197 0.222896 0.176879 0.024 Uiso 1 1 calc R U . . .
C10 C 0.74531(12) 0.2519(3) 0.22534(9) 0.0115(4) Uani 1 1 d . . . . .
C11 C 0.67021(12) 0.2451(3) 0.19870(10) 0.0150(4) Uani 1 1 d . . . . .
H11 H 0.623958 0.258066 0.221234 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1W 2.0589(15) . ?
Co1 O2 2.0517(14) . ?
Co1 O2W 2.1123(15) . ?
Co1 O3 2.3494(14) 4_456 ?
Co1 O4 2.1186(14) 4_456 ?
Co1 N2 2.0720(17) 7_566 ?
O1W H1WA 0.848(9) . ?
O1W H1WB 0.851(9) . ?
O1 C1 1.255(2) . ?
O2 C1 1.262(2) . ?
O2W H2WA 0.844(9) . ?
O2W H2WB 0.850(9) . ?
O3 C8 1.263(2) . ?
O3W H3WA 0.839(9) . ?
O3W H3WB 0.844(9) . ?
O4 C8 1.269(2) . ?
O4W H4WA 0.849(9) . ?
O4W H4WB 0.852(9) . ?
N1 H1 0.857(10) . ?
N1 N2 1.350(2) . ?
N1 C9 1.333(3) . ?
N2 C11 1.329(3) . ?
C1 C2 1.502(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C4 C5 1.396(3) . ?
C4 C8 1.491(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(3) . ?
C6 C7 1.393(3) . ?
C6 C10 1.469(3) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.375(3) . ?
C10 C11 1.404(3) . ?
C11 H11 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
O1W Co1 O2W 166.83(6) . . ?
O1W Co1 O3 86.85(5) . 4_456 ?
O1W Co1 O4 87.30(6) . 4_456 ?
O1W Co1 N2 102.25(6) . 7_566 ?
O2 Co1 O1W 88.10(6) . . ?
O2 Co1 O2W 88.63(6) . . ?
O2 Co1 O3 121.09(5) . 4_456 ?
O2 Co1 O4 175.39(6) . 4_456 ?
O2 Co1 N2 88.46(6) . 7_566 ?
O2W Co1 O3 83.94(5) . 4_456 ?
O2W Co1 O4 95.79(5) . 4_456 ?
O4 Co1 O3 58.33(5) 4_456 4_456 ?
N2 Co1 O2W 90.40(6) 7_566 . ?
N2 Co1 O3 149.62(6) 7_566 4_456 ?
N2 Co1 O4 92.82(6) 7_566 4_456 ?
Co1 O1W H1WA 118.8(16) . . ?
Co1 O1W H1WB 115.7(15) . . ?
H1WA O1W H1WB 108.2(14) . . ?
C1 O2 Co1 120.41(13) . . ?
Co1 O2W H2WA 115.1(16) . . ?
Co1 O2W H2WB 102.6(16) . . ?
H2WA O2W H2WB 109.6(14) . . ?
C8 O3 Co1 85.87(11) . 4_556 ?
H3WA O3W H3WB 111.8(15) . . ?
C8 O4 Co1 96.29(12) . 4_556 ?
H4WA O4W H4WB 109.0(15) . . ?
N2 N1 H1 119.2(18) . . ?
C9 N1 H1 128.5(18) . . ?
C9 N1 N2 112.23(17) . . ?
N1 N2 Co1 124.05(13) . 7_565 ?
C11 N2 Co1 130.89(14) . 7_565 ?
C11 N2 N1 104.55(16) . . ?
O1 C1 O2 124.03(18) . . ?
O1 C1 C2 118.47(17) . . ?
O2 C1 C2 117.48(17) . . ?
C3 C2 C1 120.30(17) . . ?
C7 C2 C1 120.19(17) . . ?
C7 C2 C3 119.47(18) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.80(18) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.12(18) . . ?
C3 C4 C8 119.25(17) . . ?
C5 C4 C8 120.57(17) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.84(18) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C10 122.11(18) . . ?
C7 C6 C5 117.72(18) . . ?
C7 C6 C10 120.12(18) . . ?
C2 C7 C6 122.03(18) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
O3 C8 O4 119.45(17) . . ?
O3 C8 C4 120.65(17) . . ?
O4 C8 C4 119.89(17) . . ?
N1 C9 H9 126.2 . . ?
N1 C9 C10 107.62(18) . . ?
C10 C9 H9 126.2 . . ?
C9 C10 C6 129.02(19) . . ?
C9 C10 C11 103.94(18) . . ?
C11 C10 C6 126.96(18) . . ?
N2 C11 C10 111.65(18) . . ?
N2 C11 H11 124.2 . . ?
C10 C11 H11 124.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1W H1WA O1 0.848(9) 1.874(11) 2.713(2) 170(2) 5_666 yes
O1W H1WB O3 0.851(9) 2.028(15) 2.763(2) 144.0(18) 8_765 yes
O2W H2WA O3 0.844(9) 1.979(11) 2.809(2) 168(2) 8_755 yes
O2W H2WB O3W 0.850(9) 1.906(10) 2.756(2) 179(2) 5_656 yes
O3W H3WA O4W 0.839(9) 1.887(11) 2.686(2) 159(2) . yes
O3W H3WB O1 0.844(9) 1.896(11) 2.695(2) 157(2) . yes
O4W H4WA O4 0.849(9) 1.930(10) 2.776(2) 174(3) 6_556 yes
O4W H4WB O3W 0.852(9) 1.959(11) 2.802(2) 170(2) 3_645 yes
N1 H1 O2 0.857(10) 2.40(2) 2.927(2) 120(2) 7_565 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 9.0(3) . . . . ?
Co1 O2 C1 C2 -169.71(13) . . . . ?
Co1 O3 C8 O4 -2.19(17) 4_556 . . . ?
Co1 O3 C8 C4 176.95(17) 4_556 . . . ?
Co1 O4 C8 O3 2.44(19) 4_556 . . . ?
Co1 O4 C8 C4 -176.71(15) 4_556 . . . ?
Co1 N2 C11 C10 -171.99(14) 7_565 . . . ?
O1 C1 C2 C3 -177.80(19) . . . . ?
O1 C1 C2 C7 0.1(3) . . . . ?
O2 C1 C2 C3 1.0(3) . . . . ?
O2 C1 C2 C7 178.95(19) . . . . ?
N1 N2 C11 C10 -0.1(2) . . . . ?
N1 C9 C10 C6 177.1(2) . . . . ?
N1 C9 C10 C11 0.2(2) . . . . ?
N2 N1 C9 C10 -0.3(3) . . . . ?
C1 C2 C3 C4 177.84(18) . . . . ?
C1 C2 C7 C6 -177.15(18) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C3 C4 C8 -177.67(18) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C3 C4 C8 O3 -6.2(3) . . . . ?
C3 C4 C8 O4 172.95(18) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C4 C5 C6 C10 -176.88(18) . . . . ?
C5 C4 C8 O3 176.45(18) . . . . ?
C5 C4 C8 O4 -4.4(3) . . . . ?
C5 C6 C7 C2 -1.1(3) . . . . ?
C5 C6 C10 C9 0.8(3) . . . . ?
C5 C6 C10 C11 177.0(2) . . . . ?
C6 C10 C11 N2 -177.03(19) . . . . ?
C7 C2 C3 C4 -0.1(3) . . . . ?
C7 C6 C10 C9 -176.6(2) . . . . ?
C7 C6 C10 C11 -0.4(3) . . . . ?
C8 C4 C5 C6 177.37(18) . . . . ?
C9 N1 N2 Co1 172.87(15) . . . 7_565 ?
C9 N1 N2 C11 0.3(3) . . . . ?
C9 C10 C11 N2 -0.1(2) . . . . ?
C10 C6 C7 C2 176.50(19) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2060075'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H16 Co N6 O4'
_chemical_formula_sum            'C25 H16 Co N6 O4'
_chemical_formula_weight         523.37

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.5398(13)
_cell_length_b                   10.0374(9)
_cell_length_c                   19.0268(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.593(3)
_cell_angle_gamma                90
_cell_volume                     2967.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7124
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.29

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5847
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0868 after correction.
The Ratio of minimum to maximum transmission is 0.7842.
The λ/2 correction factor is Not present.
;
_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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24348
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6795
_reflns_number_gt                4937
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+3.9872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6795
_refine_ls_number_parameters     400
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 -0.10833(3) 0.22855(4) 0.89942(2) 0.01642(14) Uani 1 1 d . . . . .
O1 O -0.10745(15) 0.4088(2) 0.84835(13) 0.0246(5) Uani 1 1 d . . . . .
O2 O -0.1818(3) 0.5439(5) 0.9206(3) 0.0409(16) Uani 0.555(6) 1 d . . P A 1
O2' O -0.0487(4) 0.5426(6) 0.9232(3) 0.040(2) Uani 0.445(6) 1 d . . P A 2
O3 O -0.10915(15) 1.0157(2) 0.90678(12) 0.0247(5) Uani 1 1 d . . . . .
O4 O -0.11000(15) 1.1123(2) 0.80350(12) 0.0234(5) Uani 1 1 d . . . . .
N1 N -0.1110(2) 0.7341(3) 0.50940(16) 0.0276(7) Uani 1 1 d . . . . .
N2' N -0.0717(4) 0.6155(5) 0.5265(3) 0.0256(15) Uani 0.488(5) 1 d . . P B 2
H2' H -0.051600 0.559770 0.496528 0.031 Uiso 0.488(5) 1 calc R U P B 2
N2 N -0.1590(4) 0.6182(5) 0.5258(3) 0.0304(16) Uani 0.512(5) 1 d . . P B 1
H2 H -0.181232 0.564983 0.495233 0.036 Uiso 0.512(5) 1 calc R U P B 1
N3 N 0.02992(16) 0.2219(3) 0.89853(15) 0.0201(6) Uani 1 1 d . . . . .
N4' N 0.3506(6) 0.1296(10) 0.9382(5) 0.063(2) Uani 0.620(11) 1 d D U P C 2
N4 N 0.3472(9) 0.1829(16) 0.9564(6) 0.053(2) Uani 0.380(11) 1 d D U P C 1
N5' N 0.4324(4) 0.2987(10) 0.8461(4) 0.054(2) Uani 0.620(11) 1 d . U P C 2
N5 N 0.4365(7) 0.2221(17) 0.8366(8) 0.057(2) Uani 0.380(11) 1 d . U P C 1
N6 N 0.75247(16) 0.2266(3) 0.89619(16) 0.0224(6) Uani 1 1 d . . . . .
C1 C -0.1376(6) 0.5209(7) 0.8681(4) 0.0298(16) Uani 0.555(6) 1 d . . P A 1
C2 C -0.1127(3) 0.6370(3) 0.8188(2) 0.0361(9) Uani 1 1 d . . . . .
C3 C -0.1121(3) 0.7638(4) 0.8481(2) 0.0364(9) Uani 1 1 d . . . . .
H3 H -0.112576 0.773475 0.896707 0.044 Uiso 1 1 calc R U . . .
C4 C -0.1110(2) 0.8752(3) 0.80601(18) 0.0207(7) Uani 1 1 d . . . . .
C5 C -0.1107(2) 0.8605(3) 0.73360(19) 0.0250(7) Uani 1 1 d . . . . .
H5 H -0.109653 0.935719 0.705054 0.030 Uiso 1 1 calc R U . . .
C6 C -0.1119(2) 0.7347(3) 0.70322(18) 0.0257(7) Uani 1 1 d . . . . .
C7 C -0.1124(2) 0.6232(3) 0.74731(19) 0.0252(7) Uani 1 1 d . . . . .
H7 H -0.112577 0.538374 0.727688 0.030 Uiso 1 1 calc R U . . .
C8 C -0.10968(19) 1.0089(3) 0.84003(17) 0.0187(7) Uani 1 1 d . . . . .
C9' C -0.0692(5) 0.5989(7) 0.5960(4) 0.0251(17) Uani 0.488(5) 1 d . . P B 2
H9' H -0.043891 0.528159 0.620071 0.030 Uiso 0.488(5) 1 calc R U P B 2
C9 C -0.1649(6) 0.6034(7) 0.5954(4) 0.038(2) Uani 0.512(5) 1 d . . P B 1
H9 H -0.195084 0.537493 0.619057 0.046 Uiso 0.512(5) 1 calc R U P B 1
C10 C -0.1136(4) 0.7127(4) 0.6273(2) 0.0463(12) Uani 1 1 d . . . . .
C11 C -0.1094(2) 0.7941(3) 0.57049(19) 0.0274(8) Uani 1 1 d . . . . .
H11 H -0.105663 0.886208 0.574668 0.033 Uiso 1 1 calc R U . . .
C12 C 0.0763(2) 0.1779(4) 0.9526(2) 0.0346(9) Uani 1 1 d . . . . .
H12 H 0.047295 0.150204 0.992573 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1647(2) 0.1709(5) 0.9532(2) 0.0403(10) Uani 1 1 d . . . . .
H13 H 0.194128 0.139045 0.992548 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2094(2) 0.2117(4) 0.8944(2) 0.0280(8) Uani 1 1 d . . . . .
C15 C 0.1614(2) 0.2521(4) 0.8368(2) 0.0347(9) Uani 1 1 d . . . . .
H15 H 0.188634 0.276612 0.795435 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0733(2) 0.2560(4) 0.8410(2) 0.0285(8) Uani 1 1 d . . . . .
H16 H 0.042086 0.283696 0.801619 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3047(2) 0.2107(4) 0.8935(2) 0.0370(10) Uani 1 1 d D . . . .
C18' C 0.3454(5) 0.2990(10) 0.8471(5) 0.047(2) Uani 0.620(11) 1 d . U P C 2
H18' H 0.313660 0.355676 0.818155 0.056 Uiso 0.620(11) 1 calc R U P C 2
C18 C 0.3491(9) 0.2331(18) 0.8391(9) 0.050(2) Uani 0.380(11) 1 d . U P C 1
H18 H 0.320173 0.258611 0.798248 0.060 Uiso 0.380(11) 1 calc R U P C 1
C19 C 0.4768(2) 0.2116(5) 0.8928(2) 0.0422(11) Uani 1 1 d . . . . .
C20' C 0.4355(7) 0.1358(12) 0.9366(6) 0.053(2) Uani 0.620(11) 1 d . U P C 2
H20' H 0.467070 0.083717 0.967950 0.063 Uiso 0.620(11) 1 calc R U P C 2
C20 C 0.4356(13) 0.1755(19) 0.9561(10) 0.048(2) Uani 0.380(11) 1 d . U P C 1
H20 H 0.466749 0.148140 0.995533 0.058 Uiso 0.380(11) 1 calc R U P C 1
C21 C 0.7085(2) 0.1504(4) 0.9403(3) 0.0465(12) Uani 1 1 d . . . . .
H21 H 0.739019 0.099231 0.972845 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6203(2) 0.1436(5) 0.9401(3) 0.0567(15) Uani 1 1 d . . . . .
H22 H 0.592793 0.089196 0.972413 0.068 Uiso 1 1 calc R U . . .
C23 C 0.5727(2) 0.2154(4) 0.8931(2) 0.0369(9) Uani 1 1 d . . . . .
C24 C 0.6174(2) 0.2956(5) 0.8476(2) 0.0422(11) Uani 1 1 d . . . . .
H24 H 0.588127 0.347686 0.814833 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7061(2) 0.2981(4) 0.8510(2) 0.0370(10) Uani 1 1 d . . . . .
H25 H 0.735048 0.353050 0.819859 0.044 Uiso 1 1 calc R U . . .
C26 C -0.0857(7) 0.5180(8) 0.8664(4) 0.0230(18) Uani 0.445(6) 1 d . . P A 2


_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 2.054(2) . ?
Co1 N1 2.127(3) 4_566 ?
Co1 O3 2.141(2) 1_545 ?
Co1 N3 2.150(3) . ?
Co1 N6 2.163(3) 1_455 ?
Co1 O4 2.166(2) 1_545 ?
Co1 C8 2.478(3) 1_545 ?
O1 C26 1.196(9) . ?
O1 C1 1.276(8) . ?
O2 C1 1.241(10) . ?
O2' C26 1.244(10) . ?
O3 C8 1.272(4) . ?
O4 C8 1.250(4) . ?
N1 C11 1.309(5) . ?
N1 N2' 1.376(6) . ?
N1 N2 1.419(6) . ?
N2' C9' 1.332(9) . ?
N2' H2' 0.8600 . ?
N2 C9 1.336(9) . ?
N2 H2 0.8600 . ?
N3 C12 1.326(4) . ?
N3 C16 1.336(4) . ?
N4' C20' 1.321(12) . ?
N4' C17 1.372(7) . ?
N4 C20 1.37(2) . ?
N4 C17 1.389(9) . ?
N5' C18' 1.352(10) . ?
N5' C19 1.420(8) . ?
N5 C19 1.238(14) . ?
N5 C18 1.363(16) . ?
N6 C25 1.326(5) . ?
N6 C21 1.330(5) . ?
C1 C2 1.547(8) . ?
C2 C7 1.367(5) . ?
C2 C3 1.390(5) . ?
C2 C26 1.554(9) . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(5) . ?
C4 C8 1.489(4) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.399(5) . ?
C6 C10 1.461(5) . ?
C7 H7 0.9300 . ?
C9' C10 1.466(8) . ?
C9' H9' 0.9300 . ?
C9 C10 1.483(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.357(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(5) . ?
C14 C17 1.481(5) . ?
C15 C16 1.374(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.271(16) . ?
C17 C18' 1.407(9) . ?
C18' H18' 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20' 1.302(12) . ?
C19 C20 1.42(2) . ?
C19 C23 1.491(5) . ?
C20' H20' 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(6) . ?
C24 C25 1.379(5) . ?
C24 H24 0.9300 . ?
C25 H25 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
O1 Co1 N1 108.10(10) . 4_566 ?
O1 Co1 O3 155.52(10) . 1_545 ?
N1 Co1 O3 96.38(10) 4_566 1_545 ?
O1 Co1 N3 90.69(10) . . ?
N1 Co1 N3 92.44(12) 4_566 . ?
O3 Co1 N3 88.64(9) 1_545 . ?
O1 Co1 N6 90.35(10) . 1_455 ?
N1 Co1 N6 90.01(12) 4_566 1_455 ?
O3 Co1 N6 89.20(10) 1_545 1_455 ?
N3 Co1 N6 176.90(11) . 1_455 ?
O1 Co1 O4 94.36(9) . 1_545 ?
N1 Co1 O4 157.48(10) 4_566 1_545 ?
O3 Co1 O4 61.16(8) 1_545 1_545 ?
N3 Co1 O4 88.85(10) . 1_545 ?
N6 Co1 O4 88.16(10) 1_455 1_545 ?
O1 Co1 C8 124.64(10) . 1_545 ?
N1 Co1 C8 127.25(11) 4_566 1_545 ?
O3 Co1 C8 30.88(9) 1_545 1_545 ?
N3 Co1 C8 88.43(10) . 1_545 ?
N6 Co1 C8 88.58(10) 1_455 1_545 ?
O4 Co1 C8 30.28(9) 1_545 1_545 ?
C26 O1 Co1 132.4(5) . . ?
C1 O1 Co1 129.3(4) . . ?
C8 O3 Co1 89.36(18) . 1_565 ?
C8 O4 Co1 88.8(2) . 1_565 ?
C11 N1 N2' 100.6(4) . . ?
C11 N1 N2 100.7(3) . . ?
C11 N1 Co1 142.4(2) . 4_565 ?
N2 N1 Co1 112.1(3) . 4_565 ?
C9' N2' N1 110.6(5) . . ?
C9' N2' H2' 124.7 . . ?
N1 N2' H2' 124.7 . . ?
C9 N2 N1 110.6(5) . . ?
C9 N2 H2 124.7 . . ?
N1 N2 H2 124.7 . . ?
C12 N3 C16 116.6(3) . . ?
C12 N3 Co1 122.6(2) . . ?
C16 N3 Co1 120.7(2) . . ?
C20' N4' C17 118.0(8) . . ?
C20 N4 C17 118.3(12) . . ?
C18' N5' C19 118.1(6) . . ?
C19 N5 C18 118.2(12) . . ?
C25 N6 C21 116.2(3) . . ?
C25 N6 Co1 123.4(2) . 1_655 ?
C21 N6 Co1 120.5(2) . 1_655 ?
O2 C1 O1 127.5(6) . . ?
O2 C1 C2 119.5(6) . . ?
O1 C1 C2 113.0(6) . . ?
C7 C2 C3 119.4(3) . . ?
C7 C2 C1 122.0(4) . . ?
C3 C2 C1 116.6(4) . . ?
C7 C2 C26 119.9(4) . . ?
C3 C2 C26 118.0(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 C8 118.6(3) . . ?
C5 C4 C8 121.8(3) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 C10 123.3(3) . . ?
C7 C6 C10 118.2(3) . . ?
C2 C7 C6 121.1(3) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O4 C8 O3 120.7(3) . . ?
O4 C8 C4 120.5(3) . . ?
O3 C8 C4 118.9(3) . . ?
O4 C8 Co1 60.92(16) . 1_565 ?
O3 C8 Co1 59.76(16) . 1_565 ?
C4 C8 Co1 178.6(2) . 1_565 ?
N2' C9' C10 107.3(5) . . ?
N2' C9' H9' 126.4 . . ?
C10 C9' H9' 126.4 . . ?
N2 C9 C10 106.3(6) . . ?
N2 C9 H9 126.8 . . ?
C10 C9 H9 126.8 . . ?
C11 C10 C6 134.1(3) . . ?
C11 C10 C9' 96.8(4) . . ?
C6 C10 C9' 121.1(4) . . ?
C11 C10 C9 98.6(4) . . ?
C6 C10 C9 121.4(4) . . ?
N1 C11 C10 115.5(3) . . ?
N1 C11 H11 122.2 . . ?
C10 C11 H11 122.2 . . ?
N3 C12 C13 123.9(4) . . ?
N3 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 117.2(3) . . ?
C15 C14 C17 121.7(3) . . ?
C13 C14 C17 121.1(3) . . ?
C16 C15 C14 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N3 C16 C15 123.5(3) . . ?
N3 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 N4 118.6(9) . . ?
N4' C17 C18' 121.9(6) . . ?
C18 C17 C14 124.0(7) . . ?
N4' C17 C14 120.7(5) . . ?
N4 C17 C14 117.3(7) . . ?
C18' C17 C14 117.3(4) . . ?
N5' C18' C17 117.6(6) . . ?
N5' C18' H18' 121.2 . . ?
C17 C18' H18' 121.2 . . ?
C17 C18 N5 124.3(12) . . ?
C17 C18 H18 117.8 . . ?
N5 C18 H18 117.8 . . ?
N5 C19 C20 121.8(10) . . ?
C20' C19 N5' 121.4(6) . . ?
N5 C19 C23 119.9(7) . . ?
C20' C19 C23 120.7(6) . . ?
C20 C19 C23 117.6(9) . . ?
N5' C19 C23 117.8(4) . . ?
C19 C20' N4' 122.8(9) . . ?
C19 C20' H20' 118.6 . . ?
N4' C20' H20' 118.6 . . ?
N4 C20 C19 116.7(14) . . ?
N4 C20 H20 121.7 . . ?
C19 C20 H20 121.7 . . ?
N6 C21 C22 123.1(4) . . ?
N6 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 116.6(3) . . ?
C22 C23 C19 121.8(4) . . ?
C24 C23 C19 121.6(4) . . ?
C23 C24 C25 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
N6 C25 C24 123.8(4) . . ?
N6 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
O1 C26 O2' 123.9(8) . . ?
O1 C26 C2 117.6(7) . . ?
O2' C26 C2 118.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 N2' C9' 15.2(6) . . . . ?
Co1 N1 N2' C9' 175.9(4) 4_565 . . . ?
C11 N1 N2 C9 -13.9(6) . . . . ?
Co1 N1 N2 C9 -175.3(5) 4_565 . . . ?
Co1 O1 C1 O2 -7.2(12) . . . . ?
Co1 O1 C1 C2 172.0(3) . . . . ?
O2 C1 C2 C7 -140.2(6) . . . . ?
O1 C1 C2 C7 40.5(9) . . . . ?
O2 C1 C2 C3 23.7(10) . . . . ?
O1 C1 C2 C3 -155.6(5) . . . . ?
C7 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C3 C4 -164.6(5) . . . . ?
C26 C2 C3 C4 161.4(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C4 C8 -179.5(4) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C8 C4 C5 C6 180.0(3) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C4 C5 C6 C10 178.5(4) . . . . ?
C3 C2 C7 C6 -0.2(6) . . . . ?
C1 C2 C7 C6 163.2(5) . . . . ?
C26 C2 C7 C6 -161.5(5) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C10 C6 C7 C2 -178.6(4) . . . . ?
Co1 O4 C8 O3 0.4(3) 1_565 . . . ?
Co1 O4 C8 C4 179.6(3) 1_565 . . . ?
Co1 O3 C8 O4 -0.4(3) 1_565 . . . ?
Co1 O3 C8 C4 -179.7(3) 1_565 . . . ?
C3 C4 C8 O4 -178.9(3) . . . . ?
C5 C4 C8 O4 1.4(5) . . . . ?
C3 C4 C8 O3 0.4(5) . . . . ?
C5 C4 C8 O3 -179.3(3) . . . . ?
N1 N2' C9' C10 2.6(7) . . . . ?
N1 N2 C9 C10 -3.0(8) . . . . ?
C5 C6 C10 C11 4.7(8) . . . . ?
C7 C6 C10 C11 -176.0(5) . . . . ?
C5 C6 C10 C9' 145.6(5) . . . . ?
C7 C6 C10 C9' -35.2(7) . . . . ?
C5 C6 C10 C9 -142.0(5) . . . . ?
C7 C6 C10 C9 37.2(7) . . . . ?
N2' C9' C10 C11 -18.4(6) . . . . ?
N2' C9' C10 C6 -171.3(5) . . . . ?
N2 C9 C10 C11 17.9(7) . . . . ?
N2 C9 C10 C6 174.5(5) . . . . ?
N2' N1 C11 C10 -30.6(5) . . . . ?
N2 N1 C11 C10 28.6(5) . . . . ?
Co1 N1 C11 C10 179.6(4) 4_565 . . . ?
C6 C10 C11 N1 178.3(5) . . . . ?
C9' C10 C11 N1 31.3(5) . . . . ?
C9 C10 C11 N1 -29.9(6) . . . . ?
C16 N3 C12 C13 2.6(6) . . . . ?
Co1 N3 C12 C13 179.1(3) . . . . ?
N3 C12 C13 C14 0.1(7) . . . . ?
C12 C13 C14 C15 -2.8(6) . . . . ?
C12 C13 C14 C17 177.7(4) . . . . ?
C13 C14 C15 C16 2.9(6) . . . . ?
C17 C14 C15 C16 -177.6(4) . . . . ?
C12 N3 C16 C15 -2.6(5) . . . . ?
Co1 N3 C16 C15 -179.1(3) . . . . ?
C14 C15 C16 N3 -0.2(6) . . . . ?
C20' N4' C17 C18' -0.3(12) . . . . ?
C20' N4' C17 C14 -178.1(7) . . . . ?
C20 N4 C17 C18 -2.6(17) . . . . ?
C20 N4 C17 C14 177.1(10) . . . . ?
C15 C14 C17 C18 -7.4(12) . . . . ?
C13 C14 C17 C18 172.1(11) . . . . ?
C15 C14 C17 N4' -156.6(7) . . . . ?
C13 C14 C17 N4' 22.8(9) . . . . ?
C15 C14 C17 N4 172.9(8) . . . . ?
C13 C14 C17 N4 -7.6(10) . . . . ?
C15 C14 C17 C18' 25.5(8) . . . . ?
C13 C14 C17 C18' -155.0(7) . . . . ?
C19 N5' C18' C17 -1.3(12) . . . . ?
N4' C17 C18' N5' 2.2(12) . . . . ?
C14 C17 C18' N5' 180.0(6) . . . . ?
N4 C17 C18 N5 5(2) . . . . ?
C14 C17 C18 N5 -174.6(11) . . . . ?
C19 N5 C18 C17 -13(2) . . . . ?
C18 N5 C19 C20 17.1(18) . . . . ?
C18 N5 C19 C23 -172.8(9) . . . . ?
C18' N5' C19 C20' -1.3(12) . . . . ?
C18' N5' C19 C23 -177.9(7) . . . . ?
N5' C19 C20' N4' 3.4(14) . . . . ?
C23 C19 C20' N4' 179.8(8) . . . . ?
C17 N4' C20' C19 -2.5(14) . . . . ?
C17 N4 C20 C19 6.8(19) . . . . ?
N5 C19 C20 N4 -14.8(19) . . . . ?
C23 C19 C20 N4 175.0(10) . . . . ?
C25 N6 C21 C22 0.3(7) . . . . ?
Co1 N6 C21 C22 -179.1(4) 1_655 . . . ?
N6 C21 C22 C23 0.6(8) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C21 C22 C23 C19 -178.8(5) . . . . ?
N5 C19 C23 C22 -146.7(10) . . . . ?
C20' C19 C23 C22 -2.0(10) . . . . ?
C20 C19 C23 C22 23.7(11) . . . . ?
N5' C19 C23 C22 174.6(7) . . . . ?
N5 C19 C23 C24 35.7(11) . . . . ?
C20' C19 C23 C24 -179.6(8) . . . . ?
C20 C19 C23 C24 -153.8(10) . . . . ?
N5' C19 C23 C24 -3.0(8) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C19 C23 C24 C25 178.5(4) . . . . ?
C21 N6 C25 C24 -0.7(6) . . . . ?
Co1 N6 C25 C24 178.7(3) 1_655 . . . ?
C23 C24 C25 N6 0.1(7) . . . . ?
Co1 O1 C26 O2' 7.6(14) . . . . ?
Co1 O1 C26 C2 -167.0(3) . . . . ?
C7 C2 C26 O1 -37.9(10) . . . . ?
C3 C2 C26 O1 160.5(6) . . . . ?
C7 C2 C26 O2' 147.2(7) . . . . ?
C3 C2 C26 O2' -14.4(11) . . . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.088




####################################################################### 
# 
# 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 2060073'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-08-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 Co2 N8 O8'
_chemical_formula_sum            'C54 H36 Co2 N8 O8'
_chemical_formula_weight         1042.77
_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 0.0148 0.0070 '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 -0.6671 2.8827 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   19.079(4)
_cell_length_b                   10.058(2)
_cell_length_c                   31.296(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.92(3)
_cell_angle_gamma                90
_cell_volume                     5998(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    190.07
_cell_measurement_theta_max      53.80
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.590
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1404 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.7165.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            36906
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.922
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_temperature      190.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7835
_reflns_number_total             10693
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         10693
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.031
_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)+(0.1130P)²+9.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1870
_refine_ls_wR_factor_ref         0.2024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
C48' \\sim C46 \\sim C45 \\sim C45' \\sim C49' \\sim C48 \\sim C46' \\sim C49
\\sim C53' \\sim C54' \\sim C54 \\sim C53 \\sim C51' \\sim C50' \\sim C50 \\sim
C51: within 2.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2.8A
2. Others
 Sof(C50')=Sof(C51')=Sof(C53')=Sof(C54')=1-FVAR(1)
 Sof(C50)=Sof(C51)=Sof(C53)=Sof(C54)=FVAR(1)
 Sof(C45')=Sof(C46')=Sof(C48')=Sof(C49')=1-FVAR(2)
 Sof(C45)=Sof(C46)=Sof(C48)=Sof(C49)=FVAR(2)
 Sof(C29')=Sof(C30')=Sof(C32')=Sof(C33')=1-FVAR(3)
 Sof(C29)=Sof(C30)=Sof(C32)=Sof(C33)=FVAR(3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.39903(3) 0.24732(5) 0.19246(2) 0.01642(17) Uani 1 1 d . . . . .
Co2 Co 0.90029(3) 0.79609(5) 0.19272(2) 0.01682(17) Uani 1 1 d . . . . .
O1 O 0.90566(13) 0.0084(3) 0.19510(9) 0.0243(6) Uani 1 1 d . . . . .
O2 O 0.80310(14) -0.0888(3) 0.19071(9) 0.0251(6) Uani 1 1 d . . . . .
O3 O 0.92292(17) 0.4823(3) 0.22634(13) 0.0526(10) Uani 1 1 d . . . . .
O4 O 0.84810(14) 0.6162(3) 0.18994(9) 0.0240(6) Uani 1 1 d . . . . .
O5 O 0.41558(16) 0.5604(3) 0.15291(12) 0.0455(9) Uani 1 1 d . . . . .
O6 O 0.34964(14) 0.4290(2) 0.19278(9) 0.0231(6) Uani 1 1 d . . . . .
O7 O 0.40600(13) 1.0339(3) 0.19231(9) 0.0240(6) Uani 1 1 d . . . . .
O8 O 0.30268(14) 1.1313(2) 0.19186(9) 0.0244(6) Uani 1 1 d . . . . .
N1 N 0.50807(17) 0.2868(3) 0.18859(12) 0.0261(8) Uani 1 1 d . . . . .
N2 N 0.52243(19) 0.4054(4) 0.16953(13) 0.0356(9) Uani 1 1 d . . . . .
N3 N 0.02778(18) 0.6361(4) 0.21568(12) 0.0323(9) Uani 1 1 d . . . . .
N4 N 0.00997(17) 0.7547(3) 0.19778(12) 0.0255(8) Uani 1 1 d . . . . .
N5 N 0.89917(16) 0.7974(3) 0.26111(11) 0.0204(7) Uani 1 1 d . . . . .
N6 N 0.89156(18) 0.7608(3) 0.62332(11) 0.0263(8) Uani 1 1 d . . . . .
N7 N 0.40136(17) 0.2422(3) 0.26079(11) 0.0210(7) Uani 1 1 d . . . . .
N8 N 0.39950(18) 0.1965(4) 0.62381(11) 0.0273(8) Uani 1 1 d . . . . .
C1 C 0.83952(19) 0.0156(4) 0.19326(12) 0.0188(8) Uani 1 1 d . . . . .
C2 C 0.8666(2) 0.5045(4) 0.20482(15) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.80500(19) 0.1491(4) 0.19430(12) 0.0192(8) Uani 1 1 d . . . . .
C4 C 0.8474(2) 0.2611(4) 0.19864(15) 0.0264(10) Uani 1 1 d . . . . .
C5 C 0.8177(2) 0.3872(4) 0.19775(15) 0.0260(9) Uani 1 1 d . . . . .
C6 C 0.7464(2) 0.4014(4) 0.19296(14) 0.0232(9) Uani 1 1 d . . . . .
C7 C 0.7021(2) 0.2894(4) 0.18967(13) 0.0213(9) Uani 1 1 d . . . . .
C8 C 0.7327(2) 0.1629(4) 0.19042(13) 0.0223(9) Uani 1 1 d . . . . .
C9 C 0.5930(2) 0.4230(5) 0.16708(18) 0.0392(12) Uani 1 1 d . . . . .
C10 C 0.6258(2) 0.3089(4) 0.18495(15) 0.0280(10) Uani 1 1 d . . . . .
C11 C 0.5700(2) 0.2277(4) 0.19568(14) 0.0234(9) Uani 1 1 d . . . . .
C12 C 0.3647(2) 0.5388(4) 0.17618(16) 0.0318(11) Uani 1 1 d . . . . .
C13 C 0.3400(2) 1.0276(4) 0.19181(13) 0.0209(8) Uani 1 1 d . . . . .
C14 C 0.3174(2) 0.6563(4) 0.18431(15) 0.0269(10) Uani 1 1 d . . . . .
C15 C 0.3471(2) 0.7827(4) 0.18430(16) 0.0288(10) Uani 1 1 d . . . . .
C16 C 0.3055(2) 0.8935(4) 0.19052(13) 0.0218(9) Uani 1 1 d . . . . .
C17 C 0.2339(2) 0.8792(4) 0.19544(13) 0.0228(9) Uani 1 1 d . . . . .
C18 C 0.2036(2) 0.7516(4) 0.19540(14) 0.0248(9) Uani 1 1 d . . . . .
C19 C 0.2470(2) 0.6409(4) 0.19080(14) 0.0261(9) Uani 1 1 d . . . . .
C20 C 0.0979(2) 0.6188(4) 0.21752(16) 0.0338(11) Uani 1 1 d . . . . .
C21 C 0.1277(2) 0.7315(4) 0.20010(15) 0.0275(10) Uani 1 1 d . . . . .
C22 C 0.0712(2) 0.8140(4) 0.19073(14) 0.0245(9) Uani 1 1 d . . . . .
C23 C 0.9517(2) 0.8470(4) 0.28640(14) 0.0275(9) Uani 1 1 d . . . . .
C24 C 0.9487(2) 0.8535(5) 0.33036(15) 0.0343(11) Uani 1 1 d . . . . .
C25 C 0.8890(2) 0.8073(4) 0.35006(14) 0.0265(9) Uani 1 1 d . . . . .
C26 C 0.8340(2) 0.7611(4) 0.32364(14) 0.0271(9) Uani 1 1 d . . . . .
C27 C 0.8412(2) 0.7569(4) 0.27988(14) 0.0264(9) Uani 1 1 d . . . . .
C28 C 0.8852(3) 0.8068(5) 0.39712(15) 0.0344(11) Uani 1 1 d . . . . .
C29 C 0.9501(7) 0.8169(17) 0.4225(3) 0.047(4) Uani 0.456(12) 1 d . . P A 1
C29' C 0.9123(7) 0.9053(13) 0.4223(3) 0.056(4) Uani 0.544(12) 1 d . . P A 2
C30' C 0.9095(7) 0.9037(11) 0.4663(3) 0.049(3) Uani 0.544(12) 1 d . . P A 2
C30 C 0.9492(7) 0.8155(19) 0.4661(4) 0.059(5) Uani 0.456(12) 1 d . . P A 1
C31 C 0.8814(3) 0.7971(5) 0.48663(16) 0.0405(12) Uani 1 1 d . . . . .
C32' C 0.8447(5) 0.6966(10) 0.4615(3) 0.032(2) Uani 0.544(12) 1 d . . P A 2
C32 C 0.8246(7) 0.794(2) 0.4607(4) 0.065(5) Uani 0.456(12) 1 d . . P A 1
C33' C 0.8467(5) 0.7025(9) 0.4176(3) 0.028(2) Uani 0.544(12) 1 d . . P A 2
C33 C 0.8277(7) 0.801(2) 0.4170(4) 0.062(5) Uani 0.456(12) 1 d . . P A 1
C34 C 0.8429(3) 0.6966(5) 0.59904(16) 0.0412(12) Uani 1 1 d . . . . .
C35 C 0.8372(3) 0.7072(6) 0.55536(17) 0.0500(14) Uani 1 1 d . . . . .
C36 C 0.8833(3) 0.7884(5) 0.53420(15) 0.0377(11) Uani 1 1 d . . . . .
C37 C 0.9325(3) 0.8564(6) 0.55945(16) 0.0583(17) Uani 1 1 d . . . . .
C38 C 0.9355(3) 0.8379(6) 0.60345(16) 0.0535(15) Uani 1 1 d . . . . .
C39 C 0.4569(2) 0.1954(5) 0.28373(15) 0.0372(11) Uani 1 1 d . . . . .
C40 C 0.4585(2) 0.1805(6) 0.32768(15) 0.0404(12) Uani 1 1 d . . . . .
C41 C 0.3999(2) 0.2159(5) 0.34990(14) 0.0304(10) Uani 1 1 d . . . . .
C42 C 0.3418(2) 0.2585(5) 0.32558(15) 0.0334(11) Uani 1 1 d . . . . .
C43 C 0.3446(2) 0.2709(5) 0.28218(14) 0.0306(10) Uani 1 1 d . . . . .
C44 C 0.3998(2) 0.2023(5) 0.39692(15) 0.0383(11) Uani 1 1 d . . . . .
C45 C 0.4621(4) 0.2129(12) 0.4225(3) 0.0660(19) Uani 0.719(6) 1 d . U P B 1
C45' C 0.4389(12) 0.113(3) 0.4214(7) 0.065(2) Uani 0.281(6) 1 d . U P B 2
C46 C 0.4618(4) 0.2062(12) 0.4664(3) 0.067(2) Uani 0.719(6) 1 d . U P B 1
C46' C 0.4383(12) 0.112(3) 0.4651(7) 0.067(3) Uani 0.281(6) 1 d . U P B 2
C47 C 0.3989(3) 0.1882(6) 0.48689(16) 0.0489(14) Uani 1 1 d . . . . .
C48 C 0.3414(4) 0.1569(11) 0.4610(2) 0.0638(19) Uani 0.719(6) 1 d . U P B 1
C48' C 0.3571(11) 0.292(3) 0.4648(6) 0.064(2) Uani 0.281(6) 1 d . U P B 2
C49 C 0.3404(4) 0.1646(11) 0.4171(2) 0.0631(19) Uani 0.719(6) 1 d . U P B 1
C49' C 0.3569(11) 0.298(3) 0.4194(6) 0.064(3) Uani 0.281(6) 1 d . U P B 2
C50 C 0.3523(7) 0.2583(13) 0.5998(3) 0.082(2) Uani 0.649(6) 1 d . U P C 1
C50' C 0.4090(13) 0.308(2) 0.6010(6) 0.082(3) Uani 0.351(6) 1 d . U P C 2
C51 C 0.3487(7) 0.2517(14) 0.5554(3) 0.085(2) Uani 0.649(6) 1 d . U P C 1
C51' C 0.4075(13) 0.320(2) 0.5581(6) 0.083(3) Uani 0.351(6) 1 d . U P C 2
C52 C 0.3991(3) 0.1878(6) 0.53379(16) 0.0458(13) Uani 1 1 d . . . . .
C53 C 0.4454(6) 0.1162(13) 0.5600(3) 0.079(2) Uani 0.649(6) 1 d . U P C 1
C53' C 0.3826(12) 0.085(2) 0.5552(6) 0.081(3) Uani 0.351(6) 1 d . U P C 2
C54 C 0.4433(6) 0.1220(12) 0.6032(3) 0.076(2) Uani 0.649(6) 1 d . U P C 1
C54' C 0.3846(12) 0.093(2) 0.6004(6) 0.080(3) Uani 0.351(6) 1 d . U P C 2


_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 O6 2.057(3) . ?
Co1 O7 2.151(3) 1_545 ?
Co1 O8 2.176(3) 1_545 ?
Co1 N1 2.127(3) . ?
Co1 N6 2.163(4) 4_565 ?
Co1 N7 2.137(4) . ?
Co1 C13 2.481(4) 1_545 ?
Co2 O1 2.139(3) 1_565 ?
Co2 O2 2.184(3) 1_565 ?
Co2 O4 2.065(3) . ?
Co2 N4 2.132(3) 1_655 ?
Co2 N5 2.142(3) . ?
Co2 N8 2.157(4) 4_665 ?
Co2 C1 2.494(4) 1_565 ?
O1 C1 1.262(4) . ?
O2 C1 1.259(5) . ?
O3 C2 1.259(5) . ?
O4 C2 1.260(5) . ?
O5 C12 1.261(5) . ?
O6 C12 1.260(5) . ?
O7 C13 1.261(4) . ?
O8 C13 1.263(5) . ?
N1 N2 1.368(5) . ?
N1 C11 1.330(5) . ?
N2 C9 1.363(5) . ?
N3 N4 1.354(5) . ?
N3 C20 1.347(5) . ?
N4 C22 1.340(5) . ?
N5 C23 1.341(5) . ?
N5 C27 1.341(5) . ?
N6 C34 1.335(6) . ?
N6 C38 1.321(6) . ?
N7 C39 1.335(5) . ?
N7 C43 1.334(5) . ?
N8 C50 1.302(11) . ?
N8 C50' 1.35(2) . ?
N8 C54 1.315(10) . ?
N8 C54' 1.29(2) . ?
C1 C3 1.496(5) . ?
C2 C5 1.513(6) . ?
C3 C4 1.390(5) . ?
C3 C8 1.386(5) . ?
C4 C5 1.388(6) . ?
C5 C6 1.369(5) . ?
C6 C7 1.408(5) . ?
C7 C8 1.399(6) . ?
C7 C10 1.469(5) . ?
C9 C10 1.410(6) . ?
C10 C11 1.397(6) . ?
C12 C14 1.516(6) . ?
C13 C16 1.500(5) . ?
C14 C15 1.393(6) . ?
C14 C19 1.377(6) . ?
C15 C16 1.387(6) . ?
C16 C17 1.390(5) . ?
C17 C18 1.407(6) . ?
C18 C19 1.399(6) . ?
C18 C21 1.477(6) . ?
C20 C21 1.392(6) . ?
C21 C22 1.381(6) . ?
C23 C24 1.382(6) . ?
C24 C25 1.401(6) . ?
C25 C26 1.384(6) . ?
C25 C28 1.479(6) . ?
C26 C27 1.384(6) . ?
C28 C29 1.441(12) . ?
C28 C29' 1.353(11) . ?
C28 C33' 1.448(10) . ?
C28 C33 1.290(13) . ?
C29 C30 1.363(16) . ?
C29' C30' 1.381(14) . ?
C30' C31 1.370(11) . ?
C30 C31 1.486(14) . ?
C31 C32' 1.440(10) . ?
C31 C32 1.319(14) . ?
C31 C36 1.490(7) . ?
C32' C33' 1.378(12) . ?
C32 C33 1.374(17) . ?
C34 C35 1.370(7) . ?
C35 C36 1.392(7) . ?
C36 C37 1.377(7) . ?
C37 C38 1.388(7) . ?
C39 C40 1.382(6) . ?
C40 C41 1.392(6) . ?
C41 C42 1.381(6) . ?
C41 C44 1.478(6) . ?
C42 C43 1.368(6) . ?
C44 C45 1.402(9) . ?
C44 C45' 1.38(3) . ?
C44 C49 1.378(9) . ?
C44 C49' 1.47(2) . ?
C45 C46 1.377(11) . ?
C45' C46' 1.37(3) . ?
C46 C47 1.401(10) . ?
C46' C47 1.29(3) . ?
C47 C48 1.368(9) . ?
C47 C48' 1.47(3) . ?
C47 C52 1.468(7) . ?
C48 C49 1.375(10) . ?
C48' C49' 1.42(3) . ?
C50 C51 1.389(14) . ?
C50' C51' 1.35(2) . ?
C51 C52 1.363(12) . ?
C51' C52 1.54(2) . ?
C52 C53 1.377(11) . ?
C52 C53' 1.28(2) . ?
C53 C54 1.358(12) . ?
C53' C54' 1.42(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Co1 O7 156.26(10) . 1_545 ?
O6 Co1 O8 95.13(10) . 1_545 ?
O6 Co1 N1 106.50(12) . . ?
O6 Co1 N6 91.80(12) . 4_565 ?
O6 Co1 N7 90.16(12) . . ?
O6 Co1 C13 125.72(12) . 1_545 ?
O7 Co1 O8 61.13(10) 1_545 1_545 ?
O7 Co1 N6 87.76(12) 1_545 4_565 ?
O7 Co1 C13 30.55(11) 1_545 1_545 ?
O8 Co1 C13 30.59(11) 1_545 1_545 ?
N1 Co1 O7 97.20(11) . 1_545 ?
N1 Co1 O8 158.04(12) . 1_545 ?
N1 Co1 N6 87.99(14) . 4_565 ?
N1 Co1 N7 95.21(14) . . ?
N1 Co1 C13 127.66(13) . 1_545 ?
N6 Co1 O8 87.62(12) 4_565 1_545 ?
N6 Co1 C13 87.21(13) 4_565 1_545 ?
N7 Co1 O7 88.86(11) . 1_545 ?
N7 Co1 O8 88.31(12) . 1_545 ?
N7 Co1 N6 175.62(13) . 4_565 ?
N7 Co1 C13 88.46(13) . 1_545 ?
O1 Co2 O2 60.71(10) 1_565 1_565 ?
O1 Co2 N5 87.83(12) 1_565 . ?
O1 Co2 N8 89.90(12) 1_565 4_665 ?
O1 Co2 C1 30.40(11) 1_565 1_565 ?
O2 Co2 C1 30.31(11) 1_565 1_565 ?
O4 Co2 O1 153.95(10) . 1_565 ?
O4 Co2 O2 93.24(11) . 1_565 ?
O4 Co2 N4 107.53(12) . 1_655 ?
O4 Co2 N5 91.03(12) . . ?
O4 Co2 N8 90.54(12) . 4_665 ?
O4 Co2 C1 123.55(12) . 1_565 ?
N4 Co2 O1 98.48(11) 1_655 1_565 ?
N4 Co2 O2 159.14(12) 1_655 1_565 ?
N4 Co2 N5 89.23(13) 1_655 . ?
N4 Co2 N8 92.17(14) 1_655 4_665 ?
N4 Co2 C1 128.86(13) 1_655 1_565 ?
N5 Co2 O2 88.51(12) . 1_565 ?
N5 Co2 N8 177.49(13) . 4_665 ?
N5 Co2 C1 87.69(12) . 1_565 ?
N8 Co2 O2 89.44(12) 4_665 1_565 ?
N8 Co2 C1 89.81(13) 4_665 1_565 ?
C1 O1 Co2 90.6(2) . 1_545 ?
C1 O2 Co2 88.6(2) . 1_545 ?
C2 O4 Co2 129.9(3) . . ?
C12 O6 Co1 131.5(3) . . ?
C13 O7 Co1 89.3(2) . 1_565 ?
C13 O8 Co1 88.1(2) . 1_565 ?
N2 N1 Co1 113.9(3) . . ?
C11 N1 Co1 140.3(3) . . ?
C11 N1 N2 105.5(3) . . ?
C9 N2 N1 111.0(4) . . ?
C20 N3 N4 111.0(3) . . ?
N3 N4 Co2 115.3(2) . 1_455 ?
C22 N4 Co2 139.6(3) . 1_455 ?
C22 N4 N3 105.0(3) . . ?
C23 N5 Co2 123.1(3) . . ?
C23 N5 C27 117.5(4) . . ?
C27 N5 Co2 119.1(3) . . ?
C34 N6 Co1 124.0(3) . 4_666 ?
C38 N6 Co1 118.8(3) . 4_666 ?
C38 N6 C34 117.1(4) . . ?
C39 N7 Co1 121.5(3) . . ?
C43 N7 Co1 121.4(3) . . ?
C43 N7 C39 116.7(4) . . ?
C50 N8 Co2 122.1(5) . 4_566 ?
C50 N8 C54 115.3(7) . . ?
C54 N8 Co2 122.5(5) . 4_566 ?
C54' N8 C50' 113.5(13) . . ?
O1 C1 Co2 59.04(19) . 1_545 ?
O1 C1 C3 119.4(3) . . ?
O2 C1 Co2 61.09(19) . 1_545 ?
O2 C1 O1 120.1(3) . . ?
O2 C1 C3 120.5(3) . . ?
C3 C1 Co2 178.3(3) . 1_545 ?
O3 C2 C5 116.3(4) . . ?
O4 C2 O3 124.8(4) . . ?
O4 C2 C5 118.9(4) . . ?
C4 C3 C1 118.3(3) . . ?
C8 C3 C1 121.7(3) . . ?
C8 C3 C4 120.0(4) . . ?
C5 C4 C3 120.2(4) . . ?
C4 C5 C2 117.5(4) . . ?
C6 C5 C2 122.4(4) . . ?
C6 C5 C4 120.0(4) . . ?
C5 C6 C7 120.9(4) . . ?
C6 C7 C10 119.2(4) . . ?
C8 C7 C6 118.6(4) . . ?
C8 C7 C10 122.2(4) . . ?
C3 C8 C7 120.3(4) . . ?
N2 C9 C10 107.0(4) . . ?
C9 C10 C7 124.6(4) . . ?
C11 C10 C7 131.4(4) . . ?
C11 C10 C9 104.0(4) . . ?
N1 C11 C10 112.4(4) . . ?
O5 C12 C14 116.4(4) . . ?
O6 C12 O5 126.0(4) . . ?
O6 C12 C14 117.6(4) . . ?
O7 C13 Co1 60.11(19) . 1_565 ?
O7 C13 O8 121.4(3) . . ?
O7 C13 C16 118.8(3) . . ?
O8 C13 Co1 61.27(19) . 1_565 ?
O8 C13 C16 119.8(3) . . ?
C16 C13 Co1 178.5(3) . 1_565 ?
C15 C14 C12 117.7(4) . . ?
C19 C14 C12 122.1(4) . . ?
C19 C14 C15 120.2(4) . . ?
C16 C15 C14 119.8(4) . . ?
C15 C16 C13 118.2(3) . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 C13 121.4(3) . . ?
C16 C17 C18 120.0(4) . . ?
C17 C18 C21 122.0(4) . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 C21 119.3(4) . . ?
C14 C19 C18 120.8(4) . . ?
N3 C20 C21 107.7(4) . . ?
C20 C21 C18 125.0(4) . . ?
C22 C21 C18 131.0(4) . . ?
C22 C21 C20 104.0(4) . . ?
N4 C22 C21 112.1(4) . . ?
N5 C23 C24 122.5(4) . . ?
C23 C24 C25 119.9(4) . . ?
C24 C25 C28 121.5(4) . . ?
C26 C25 C24 117.2(4) . . ?
C26 C25 C28 121.3(4) . . ?
C27 C26 C25 119.4(4) . . ?
N5 C27 C26 123.4(4) . . ?
C29 C28 C25 117.7(6) . . ?
C29' C28 C25 122.8(6) . . ?
C29' C28 C33' 117.4(6) . . ?
C33' C28 C25 119.7(5) . . ?
C33 C28 C25 124.6(7) . . ?
C33 C28 C29 117.7(8) . . ?
C30 C29 C28 119.8(10) . . ?
C28 C29' C30' 122.7(8) . . ?
C31 C30' C29' 120.5(9) . . ?
C29 C30 C31 119.3(10) . . ?
C30' C31 C32' 119.2(7) . . ?
C30' C31 C36 121.3(6) . . ?
C30 C31 C36 117.6(6) . . ?
C32' C31 C36 119.4(5) . . ?
C32 C31 C30 116.2(8) . . ?
C32 C31 C36 126.2(7) . . ?
C33' C32' C31 118.4(7) . . ?
C31 C32 C33 122.3(11) . . ?
C32' C33' C28 120.9(7) . . ?
C28 C33 C32 124.3(11) . . ?
N6 C34 C35 123.2(5) . . ?
C34 C35 C36 120.0(5) . . ?
C35 C36 C31 121.7(5) . . ?
C37 C36 C31 121.7(5) . . ?
C37 C36 C35 116.5(5) . . ?
C36 C37 C38 119.7(5) . . ?
N6 C38 C37 123.4(5) . . ?
N7 C39 C40 123.4(4) . . ?
C39 C40 C41 119.4(4) . . ?
C40 C41 C44 121.0(4) . . ?
C42 C41 C40 116.5(4) . . ?
C42 C41 C44 122.4(4) . . ?
C43 C42 C41 120.3(4) . . ?
N7 C43 C42 123.5(4) . . ?
C45 C44 C41 121.1(5) . . ?
C45' C44 C41 125.9(10) . . ?
C45' C44 C49' 117.5(13) . . ?
C49 C44 C41 121.6(5) . . ?
C49 C44 C45 116.9(6) . . ?
C49' C44 C41 116.5(9) . . ?
C46 C45 C44 121.3(7) . . ?
C44 C45' C46' 122(2) . . ?
C45 C46 C47 120.7(7) . . ?
C47 C46' C45' 124(2) . . ?
C46 C47 C52 120.0(6) . . ?
C46' C47 C48' 119.5(14) . . ?
C46' C47 C52 123.7(11) . . ?
C48 C47 C46 116.0(6) . . ?
C48 C47 C52 123.6(5) . . ?
C52 C47 C48' 116.5(9) . . ?
C47 C48 C49 123.3(7) . . ?
C49' C48' C47 118.3(19) . . ?
C48 C49 C44 120.3(7) . . ?
C48' C49' C44 119(2) . . ?
N8 C50 C51 123.5(9) . . ?
N8 C50' C51' 127(2) . . ?
C52 C51 C50 121.2(9) . . ?
C50' C51' C52 114(2) . . ?
C47 C52 C51' 119.1(9) . . ?
C51 C52 C47 121.9(6) . . ?
C51 C52 C53 113.5(7) . . ?
C53 C52 C47 124.4(6) . . ?
C53' C52 C47 122.4(10) . . ?
C53' C52 C51' 117.7(12) . . ?
C54 C53 C52 121.4(8) . . ?
C52 C53' C54' 118(2) . . ?
N8 C54 C53 124.3(9) . . ?
N8 C54' C53' 128(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O6 C12 O5 3.0(7) . . . . ?
Co1 O6 C12 C14 -177.7(3) . . . . ?
Co1 O7 C13 O8 -0.4(4) 1_565 . . . ?
Co1 O7 C13 C16 178.8(3) 1_565 . . . ?
Co1 O8 C13 O7 0.4(4) 1_565 . . . ?
Co1 O8 C13 C16 -178.8(3) 1_565 . . . ?
Co1 N1 N2 C9 -178.4(3) . . . . ?
Co1 N1 C11 C10 177.6(4) . . . . ?
Co1 N6 C34 C35 177.3(4) 4_666 . . . ?
Co1 N6 C38 C37 -176.0(5) 4_666 . . . ?
Co1 N7 C39 C40 -174.7(4) . . . . ?
Co1 N7 C43 C42 174.4(4) . . . . ?
Co2 O1 C1 O2 -0.6(4) 1_545 . . . ?
Co2 O1 C1 C3 179.1(3) 1_545 . . . ?
Co2 O2 C1 O1 0.6(4) 1_545 . . . ?
Co2 O2 C1 C3 -179.1(3) 1_545 . . . ?
Co2 O4 C2 O3 2.1(7) . . . . ?
Co2 O4 C2 C5 -179.5(3) . . . . ?
Co2 N4 C22 C21 -179.3(3) 1_455 . . . ?
Co2 N5 C23 C24 176.5(3) . . . . ?
Co2 N5 C27 C26 -176.3(3) . . . . ?
Co2 N8 C50 C51 -177.6(11) 4_566 . . . ?
Co2 N8 C50' C51' -177.6(19) 4_566 . . . ?
Co2 N8 C54 C53 -178.8(11) 4_566 . . . ?
Co2 N8 C54' C53' 179.1(16) 4_566 . . . ?
O1 C1 C3 C4 -2.0(6) . . . . ?
O1 C1 C3 C8 177.0(4) . . . . ?
O2 C1 C3 C4 177.8(4) . . . . ?
O2 C1 C3 C8 -3.2(6) . . . . ?
O3 C2 C5 C4 -26.2(6) . . . . ?
O3 C2 C5 C6 150.2(5) . . . . ?
O4 C2 C5 C4 155.2(4) . . . . ?
O4 C2 C5 C6 -28.4(7) . . . . ?
O5 C12 C14 C15 -29.5(6) . . . . ?
O5 C12 C14 C19 149.3(5) . . . . ?
O6 C12 C14 C15 151.1(4) . . . . ?
O6 C12 C14 C19 -30.1(7) . . . . ?
O7 C13 C16 C15 -8.3(6) . . . . ?
O7 C13 C16 C17 171.6(4) . . . . ?
O8 C13 C16 C15 170.9(4) . . . . ?
O8 C13 C16 C17 -9.2(6) . . . . ?
N1 N2 C9 C10 0.9(6) . . . . ?
N2 N1 C11 C10 4.9(5) . . . . ?
N2 C9 C10 C7 -178.2(4) . . . . ?
N2 C9 C10 C11 2.0(5) . . . . ?
N3 N4 C22 C21 5.5(5) . . . . ?
N3 C20 C21 C18 -178.9(4) . . . . ?
N3 C20 C21 C22 3.0(5) . . . . ?
N4 N3 C20 C21 0.2(5) . . . . ?
N5 C23 C24 C25 -0.1(7) . . . . ?
N6 C34 C35 C36 -0.3(9) . . . . ?
N7 C39 C40 C41 -0.3(8) . . . . ?
N8 C50 C51 C52 -6(2) . . . . ?
N8 C50' C51' C52 -5(3) . . . . ?
C1 C3 C4 C5 177.0(4) . . . . ?
C1 C3 C8 C7 -177.2(4) . . . . ?
C2 C5 C6 C7 -175.2(4) . . . . ?
C3 C4 C5 C2 177.1(4) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C3 C8 C7 1.8(6) . . . . ?
C4 C5 C6 C7 1.2(7) . . . . ?
C5 C6 C7 C8 -1.4(6) . . . . ?
C5 C6 C7 C10 179.5(4) . . . . ?
C6 C7 C8 C3 -0.1(6) . . . . ?
C6 C7 C10 C9 26.0(7) . . . . ?
C6 C7 C10 C11 -154.1(5) . . . . ?
C7 C10 C11 N1 175.8(4) . . . . ?
C8 C3 C4 C5 -2.0(7) . . . . ?
C8 C7 C10 C9 -153.0(5) . . . . ?
C8 C7 C10 C11 26.8(8) . . . . ?
C9 C10 C11 N1 -4.4(5) . . . . ?
C10 C7 C8 C3 179.0(4) . . . . ?
C11 N1 N2 C9 -3.5(5) . . . . ?
C12 C14 C15 C16 178.4(4) . . . . ?
C12 C14 C19 C18 -175.7(4) . . . . ?
C13 C16 C17 C18 -178.0(4) . . . . ?
C14 C15 C16 C13 177.9(4) . . . . ?
C14 C15 C16 C17 -2.0(7) . . . . ?
C15 C14 C19 C18 3.1(7) . . . . ?
C15 C16 C17 C18 1.9(7) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C16 C17 C18 C21 -179.4(4) . . . . ?
C17 C18 C19 C14 -3.2(7) . . . . ?
C17 C18 C21 C20 -152.2(5) . . . . ?
C17 C18 C21 C22 25.3(8) . . . . ?
C18 C21 C22 N4 176.8(5) . . . . ?
C19 C14 C15 C16 -0.5(7) . . . . ?
C19 C18 C21 C20 27.8(7) . . . . ?
C19 C18 C21 C22 -154.7(5) . . . . ?
C20 N3 N4 Co2 180.0(3) . . . 1_455 ?
C20 N3 N4 C22 -3.4(5) . . . . ?
C20 C21 C22 N4 -5.4(5) . . . . ?
C21 C18 C19 C14 176.9(4) . . . . ?
C23 N5 C27 C26 -1.5(6) . . . . ?
C23 C24 C25 C26 -2.4(7) . . . . ?
C23 C24 C25 C28 177.1(4) . . . . ?
C24 C25 C26 C27 2.9(6) . . . . ?
C24 C25 C28 C29 -18.1(10) . . . . ?
C24 C25 C28 C29' 38.1(10) . . . . ?
C24 C25 C28 C33' -146.5(6) . . . . ?
C24 C25 C28 C33 160.1(12) . . . . ?
C25 C26 C27 N5 -1.0(6) . . . . ?
C25 C28 C29 C30 -179.3(12) . . . . ?
C25 C28 C29' C30' -179.1(10) . . . . ?
C25 C28 C33' C32' 177.3(7) . . . . ?
C25 C28 C33 C32 176.7(14) . . . . ?
C26 C25 C28 C29 161.4(9) . . . . ?
C26 C25 C28 C29' -142.4(9) . . . . ?
C26 C25 C28 C33' 33.0(8) . . . . ?
C26 C25 C28 C33 -20.4(13) . . . . ?
C27 N5 C23 C24 2.0(6) . . . . ?
C28 C25 C26 C27 -176.6(4) . . . . ?
C28 C29 C30 C31 3(2) . . . . ?
C28 C29' C30' C31 3(2) . . . . ?
C29 C28 C33 C32 -5(2) . . . . ?
C29 C30 C31 C32 -6(2) . . . . ?
C29 C30 C31 C36 176.6(12) . . . . ?
C29' C28 C33' C32' -7.0(13) . . . . ?
C29' C30' C31 C32' -9.9(16) . . . . ?
C29' C30' C31 C36 174.8(10) . . . . ?
C30' C31 C32' C33' 8.1(13) . . . . ?
C30' C31 C36 C35 159.0(8) . . . . ?
C30' C31 C36 C37 -23.4(10) . . . . ?
C30 C31 C32 C33 3(2) . . . . ?
C30 C31 C36 C35 -145.4(10) . . . . ?
C30 C31 C36 C37 32.1(11) . . . . ?
C31 C32' C33' C28 0.4(13) . . . . ?
C31 C32 C33 C28 2(3) . . . . ?
C31 C36 C37 C38 -175.4(6) . . . . ?
C32' C31 C36 C35 -16.3(9) . . . . ?
C32' C31 C36 C37 161.3(7) . . . . ?
C32 C31 C36 C35 36.8(14) . . . . ?
C32 C31 C36 C37 -145.6(13) . . . . ?
C33' C28 C29' C30' 5.4(17) . . . . ?
C33 C28 C29 C30 2(2) . . . . ?
C34 N6 C38 C37 1.2(9) . . . . ?
C34 C35 C36 C31 176.7(5) . . . . ?
C34 C35 C36 C37 -1.0(9) . . . . ?
C35 C36 C37 C38 2.3(9) . . . . ?
C36 C31 C32' C33' -176.6(7) . . . . ?
C36 C31 C32 C33 -179.1(13) . . . . ?
C36 C37 C38 N6 -2.5(10) . . . . ?
C38 N6 C34 C35 0.2(8) . . . . ?
C39 N7 C43 C42 2.0(7) . . . . ?
C39 C40 C41 C42 3.1(7) . . . . ?
C39 C40 C41 C44 -179.6(5) . . . . ?
C40 C41 C42 C43 -3.4(7) . . . . ?
C40 C41 C44 C45 29.2(9) . . . . ?
C40 C41 C44 C45' -27.2(16) . . . . ?
C40 C41 C44 C49 -143.6(7) . . . . ?
C40 C41 C44 C49' 149.2(12) . . . . ?
C41 C42 C43 N7 0.9(7) . . . . ?
C41 C44 C45 C46 177.1(9) . . . . ?
C41 C44 C45' C46' 176.5(18) . . . . ?
C41 C44 C49 C48 -177.9(8) . . . . ?
C41 C44 C49' C48' -177.8(17) . . . . ?
C42 C41 C44 C45 -153.6(7) . . . . ?
C42 C41 C44 C45' 150.0(15) . . . . ?
C42 C41 C44 C49 33.6(9) . . . . ?
C42 C41 C44 C49' -33.5(13) . . . . ?
C43 N7 C39 C40 -2.3(7) . . . . ?
C44 C41 C42 C43 179.3(5) . . . . ?
C44 C45 C46 C47 0.2(17) . . . . ?
C44 C45' C46' C47 4(4) . . . . ?
C45 C44 C49 C48 8.9(14) . . . . ?
C45 C46 C47 C48 10.0(15) . . . . ?
C45 C46 C47 C52 -177.0(9) . . . . ?
C45' C44 C49' C48' -1(3) . . . . ?
C45' C46' C47 C48' -7(4) . . . . ?
C45' C46' C47 C52 -179(2) . . . . ?
C46 C47 C48 C49 -11.1(15) . . . . ?
C46 C47 C52 C51 137.6(11) . . . . ?
C46 C47 C52 C53 -47.7(12) . . . . ?
C46' C47 C48' C49' 5(3) . . . . ?
C46' C47 C52 C51' 128.8(19) . . . . ?
C46' C47 C52 C53' -61(2) . . . . ?
C47 C48 C49 C44 1.6(16) . . . . ?
C47 C48' C49' C44 -1(3) . . . . ?
C47 C52 C53 C54 179.0(11) . . . . ?
C47 C52 C53' C54' 179.7(14) . . . . ?
C48 C47 C52 C51 -50.0(13) . . . . ?
C48 C47 C52 C53 124.7(11) . . . . ?
C48' C47 C52 C51' -44.1(16) . . . . ?
C48' C47 C52 C53' 125.8(17) . . . . ?
C49 C44 C45 C46 -9.8(14) . . . . ?
C49' C44 C45' C46' 0(3) . . . . ?
C50 N8 C54 C53 5.9(18) . . . . ?
C50 C51 C52 C47 -175.4(11) . . . . ?
C50 C51 C52 C53 9.3(18) . . . . ?
C50' N8 C54' C53' 5(3) . . . . ?
C50' C51' C52 C47 -178.2(15) . . . . ?
C50' C51' C52 C53' 11(3) . . . . ?
C51 C52 C53 C54 -5.9(18) . . . . ?
C51' C52 C53' C54' -10(2) . . . . ?
C52 C47 C48 C49 176.3(9) . . . . ?
C52 C47 C48' C49' 178.5(17) . . . . ?
C52 C53 C54 N8 -2(2) . . . . ?
C52 C53' C54' N8 2(3) . . . . ?
C54 N8 C50 C51 -2.3(19) . . . . ?
C54' N8 C50' C51' -3(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.202 0.500 0.500 884.8 214.3 ?
2 -0.460 0.500 0.000 884.8 214.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2060074'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2021-02-01 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H32 Co2 F4 N8 O8'
_chemical_formula_sum            'C54 H32 Co2 F4 N8 O8'
_chemical_formula_weight         1114.73

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.3666(10)
_cell_length_b                   20.0379(7)
_cell_length_c                   19.0191(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.3920(10)
_cell_angle_gamma                90
_cell_volume                     11918.8(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9007
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.30

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             4528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8766.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50157
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         26.760
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12668
_reflns_number_gt                7393
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1335P)²+78.6325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12668
_refine_ls_number_parameters     869
_refine_ls_number_restraints     824
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2723
_refine_ls_wR_factor_gt          0.2255
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.55696(2) 0.11123(3) 0.60059(3) 0.01749(18) Uani 1 1 d . . . . .
Co2 Co 0.55710(2) 0.38922(3) 0.10230(3) 0.01717(18) Uani 1 1 d . . . . .
F1 F 0.2612(3) 0.3014(7) 0.0018(7) 0.168(4) Uani 0.634(5) 1 d . U P A 2
F2 F 0.3508(3) 0.4702(7) 0.1726(7) 0.154(4) Uani 0.634(5) 1 d . U P A 2
F3 F 0.34966(17) 0.2002(3) 0.6738(3) 0.0576(16) Uani 0.670(4) 1 d . U P B 1
F3' F 0.3414(4) 0.1096(7) 0.4779(9) 0.087(4) Uani 0.330(4) 1 d . U P B 2
F4 F 0.26514(19) -0.0132(3) 0.5567(4) 0.084(2) Uani 0.670(4) 1 d . U P B 1
F4' F 0.2778(4) 0.0746(8) 0.7394(7) 0.079(3) Uani 0.330(4) 1 d . U P B 2
F5 F 0.3515(4) 0.2947(7) 0.1778(8) 0.088(4) Uani 0.366(5) 1 d . U P A 1
F8 F 0.2689(6) 0.5237(12) 0.0910(12) 0.158(5) Uani 0.366(5) 1 d D U P A 1
O1 O 0.55892(11) -0.05307(16) 0.19710(16) 0.0277(8) Uani 1 1 d . . . . .
O2 O 0.55704(10) -0.00423(16) 0.09409(15) 0.0254(7) Uani 1 1 d . . . . .
O3 O 0.60206(14) 0.2340(2) 0.0909(2) 0.0469(10) Uani 1 1 d . . . . .
O4 O 0.55983(10) 0.29791(15) 0.15253(16) 0.0248(7) Uani 1 1 d . . . . .
O5 O 0.55997(10) 0.20055(15) 0.65409(16) 0.0234(7) Uani 1 1 d . . . . .
O6 O 0.52091(14) 0.2662(2) 0.5799(2) 0.0483(11) Uani 1 1 d . . . . .
O7 O 0.55294(11) 0.50417(16) 0.59532(15) 0.0262(7) Uani 1 1 d . . . . .
O8 O 0.55893(10) 0.55291(15) 0.69840(16) 0.0231(7) Uani 1 1 d . . . . .
N1 N 0.55160(14) 0.13381(19) 0.4912(2) 0.0276(9) Uani 1 1 d . . . . .
N2 N 0.53152(15) 0.1918(2) 0.4711(2) 0.0360(10) Uani 1 1 d . . . . .
H2 H 0.520800 0.219156 0.499725 0.043 Uiso 1 1 calc R U . . .
N3 N 0.56002(14) 0.36686(19) 0.9939(2) 0.0271(9) Uani 1 1 d . . . . .
N4 N 0.58083(15) 0.3090(2) 0.9811(2) 0.0381(11) Uani 1 1 d . . . . .
H4 H 0.590733 0.281535 1.013128 0.046 Uiso 1 1 calc R U . . .
N5 N 0.48863(12) 0.10916(18) 0.59999(19) 0.0204(8) Uani 1 1 d . . . . .
N6 N 0.12598(12) 0.1028(2) 0.6080(2) 0.0278(9) Uani 1 1 d . . . . .
N7 N 0.48868(12) 0.38619(19) 0.09902(19) 0.0211(8) Uani 1 1 d . . . . .
N8 N 0.12569(13) 0.3903(2) 0.1003(2) 0.0341(10) Uani 1 1 d . . . . .
C1 C 0.55854(14) -0.0015(2) 0.1603(2) 0.0218(9) Uani 1 1 d . . . . .
C2 C 0.57772(18) 0.2438(3) 0.1397(3) 0.0345(12) Uani 1 1 d . . . . .
C3 C 0.56017(15) 0.0656(2) 0.1954(2) 0.0238(10) Uani 1 1 d . . . . .
C4 C 0.56746(19) 0.1215(2) 0.1549(3) 0.0336(12) Uani 1 1 d . . . . .
H4A H 0.571763 0.116635 0.107366 0.040 Uiso 1 1 calc R U . . .
C5 C 0.56838(19) 0.1846(2) 0.1849(3) 0.0337(12) Uani 1 1 d . . . . .
C6 C 0.56150(16) 0.1919(2) 0.2557(2) 0.0267(10) Uani 1 1 d . . . . .
H6 H 0.560285 0.234429 0.275085 0.032 Uiso 1 1 calc R U . . .
C7 C 0.55636(16) 0.1359(2) 0.2982(2) 0.0260(10) Uani 1 1 d . . . . .
C8 C 0.55544(15) 0.0726(2) 0.2670(2) 0.0251(10) Uani 1 1 d . . . . .
H8 H 0.551643 0.035007 0.294474 0.030 Uiso 1 1 calc R U . . .
C9 C 0.55986(16) 0.1053(2) 0.4313(2) 0.0272(11) Uani 1 1 d . . . . .
H9 H 0.570914 0.062371 0.428307 0.033 Uiso 1 1 calc R U . . .
C10 C 0.55033(19) 0.1460(2) 0.3729(3) 0.0324(12) Uani 1 1 d . . . . .
C11 C 0.53053(19) 0.2008(3) 0.4020(3) 0.0387(13) Uani 1 1 d . . . . .
H11 H 0.518718 0.237192 0.377214 0.046 Uiso 1 1 calc R U . . .
C12 C 0.54380(17) 0.2554(3) 0.6358(3) 0.0339(12) Uani 1 1 d . . . . .
C13 C 0.55586(14) 0.5009(2) 0.6616(2) 0.0209(9) Uani 1 1 d . . . . .
C14 C 0.55149(18) 0.3146(2) 0.6841(2) 0.0306(11) Uani 1 1 d . . . . .
C15 C 0.55159(19) 0.3780(2) 0.6544(3) 0.0321(12) Uani 1 1 d . . . . .
H15 H 0.548870 0.382531 0.605640 0.039 Uiso 1 1 calc R U . . .
C16 C 0.55567(14) 0.4344(2) 0.6962(2) 0.0206(9) Uani 1 1 d . . . . .
C17 C 0.55890(15) 0.4275(2) 0.7695(2) 0.0230(9) Uani 1 1 d . . . . .
H17 H 0.560327 0.465291 0.797952 0.028 Uiso 1 1 calc R U . . .
C18 C 0.55999(15) 0.3646(2) 0.8003(2) 0.0230(10) Uani 1 1 d . . . . .
C19 C 0.55698(16) 0.3080(2) 0.7568(2) 0.0264(10) Uani 1 1 d . . . . .
H19 H 0.558676 0.265692 0.776901 0.032 Uiso 1 1 calc R U . . .
C20 C 0.58370(18) 0.3008(3) 0.9124(3) 0.0377(13) Uani 1 1 d . . . . .
H20 H 0.596335 0.264666 0.891370 0.045 Uiso 1 1 calc R U . . .
C21 C 0.56462(18) 0.3553(2) 0.8770(3) 0.0311(12) Uani 1 1 d . . . . .
C22 C 0.55283(15) 0.3953(2) 0.9319(2) 0.0237(10) Uani 1 1 d . . . . .
H22 H 0.541106 0.437697 0.925393 0.028 Uiso 1 1 calc R U . . .
C23 C 0.15093(18) 0.1274(3) 0.6620(3) 0.0439(14) Uani 1 1 d . . . . .
H23 H 0.137932 0.148125 0.698516 0.053 Uiso 1 1 calc R U . . .
C24 C 0.19481(19) 0.1237(3) 0.6663(3) 0.0478(15) Uani 1 1 d . . . . .
H24 H 0.210648 0.142650 0.704535 0.057 Uiso 1 1 calc R U . . .
C25 C 0.21549(18) 0.0919(3) 0.6142(3) 0.0440(14) Uani 1 1 d . . . . .
C26 C 0.18937(18) 0.0638(3) 0.5613(4) 0.0508(16) Uani 1 1 d . . . . .
H26 H 0.201397 0.040398 0.525466 0.061 Uiso 1 1 calc R U . . .
C27 C 0.14576(18) 0.0696(3) 0.5603(4) 0.0476(15) Uani 1 1 d . . . . .
H27 H 0.129209 0.048969 0.523871 0.057 Uiso 1 1 calc R U . . .
C28 C 0.26221(18) 0.0917(3) 0.6139(3) 0.0448(14) Uani 1 1 d . . . . .
C29 C 0.2858(3) 0.1449(5) 0.6455(5) 0.0486(17) Uani 0.670(4) 1 d . U P B 1
H29 H 0.271706 0.179375 0.666862 0.058 Uiso 0.670(4) 1 calc R U P B 1
C29' C 0.2913(6) 0.0821(11) 0.6730(11) 0.051(2) Uani 0.330(4) 1 d . U P B 2
C30 C 0.3289(3) 0.1460(5) 0.6448(6) 0.0471(17) Uani 0.670(4) 1 d . U P B 1
C30' C 0.3365(6) 0.0860(10) 0.6736(12) 0.051(2) Uani 0.330(4) 1 d . U P B 2
H30' H 0.353823 0.081185 0.715195 0.061 Uiso 0.330(4) 1 calc R U P B 2
C31 C 0.35338(17) 0.0972(3) 0.6108(3) 0.0362(12) Uani 1 1 d . . . . .
C32 C 0.3297(3) 0.0435(5) 0.5836(6) 0.0510(17) Uani 0.670(4) 1 d . U P B 1
H32 H 0.343614 0.007965 0.563749 0.061 Uiso 0.670(4) 1 calc R U P B 1
C32' C 0.3249(6) 0.0960(10) 0.5475(12) 0.050(2) Uani 0.330(4) 1 d . U P B 2
C33 C 0.2857(3) 0.0418(5) 0.5856(6) 0.0524(17) Uani 0.670(4) 1 d . U P B 1
C33' C 0.2825(6) 0.0985(10) 0.5484(12) 0.053(2) Uani 0.330(4) 1 d . U P B 2
H33' H 0.265762 0.104660 0.506426 0.064 Uiso 0.330(4) 1 calc R U P B 2
C34 C 0.46967(16) 0.1285(3) 0.6568(2) 0.0283(11) Uani 1 1 d . . . . .
H34 H 0.486835 0.145171 0.694774 0.034 Uiso 1 1 calc R U . . .
C35 C 0.42656(16) 0.1253(3) 0.6629(3) 0.0277(11) Uani 1 1 d . . . . .
H35 H 0.415131 0.139186 0.704145 0.033 Uiso 1 1 calc R U . . .
C36 C 0.39984(16) 0.1011(3) 0.6064(3) 0.0306(11) Uani 1 1 d . . . . .
C37 C 0.41926(16) 0.0798(3) 0.5481(3) 0.0332(12) Uani 1 1 d . . . . .
H37 H 0.402846 0.062393 0.509650 0.040 Uiso 1 1 calc R U . . .
C38 C 0.46321(16) 0.0842(3) 0.5465(3) 0.0324(11) Uani 1 1 d . . . . .
H38 H 0.475647 0.069107 0.506587 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4699(5) 0.3706(6) 0.1568(8) 0.029(2) Uani 0.569(9) 1 d . U P C 1
H39 H 0.487250 0.358091 0.196461 0.035 Uiso 0.569(9) 1 calc R U P C 1
C39' C 0.4661(7) 0.3922(9) 0.1544(11) 0.032(2) Uani 0.431(9) 1 d . U P C 2
H39' H 0.481056 0.398421 0.198052 0.039 Uiso 0.431(9) 1 calc R U P C 2
C40 C 0.4261(5) 0.3718(7) 0.1619(8) 0.032(2) Uani 0.569(9) 1 d . U P C 1
H40 H 0.414062 0.363272 0.204239 0.038 Uiso 0.569(9) 1 calc R U P C 1
C40' C 0.4225(7) 0.3899(9) 0.1526(10) 0.031(2) Uani 0.431(9) 1 d . U P C 2
H40' H 0.409506 0.390449 0.195020 0.038 Uiso 0.431(9) 1 calc R U P C 2
C41' C 0.39948(18) 0.3872(3) 0.0966(3) 0.0458(15) Uani 1 1 d . . . . .
C41 C 0.3303(7) 0.3404(17) 0.1375(15) 0.097(3) Uani 0.366(5) 1 d . U P A 1
C42 C 0.4208(3) 0.4139(6) 0.0421(5) 0.0366(18) Uani 0.569(9) 1 d . U P C 1
H42 H 0.405314 0.433575 0.003834 0.044 Uiso 0.569(9) 1 calc R U P C 1
C42' C 0.4209(4) 0.3675(8) 0.0344(6) 0.034(2) Uani 0.431(9) 1 d . U P C 2
H42' H 0.405129 0.354090 -0.006608 0.040 Uiso 0.431(9) 1 calc R U P C 2
C43 C 0.4647(3) 0.4116(6) 0.0441(5) 0.0318(18) Uani 0.569(9) 1 d . U P C 1
H43 H 0.478229 0.428339 0.005997 0.038 Uiso 0.569(9) 1 calc R U P C 1
C43' C 0.4648(4) 0.3692(8) 0.0376(6) 0.032(2) Uani 0.431(9) 1 d . U P C 2
H43' H 0.478769 0.358654 -0.002353 0.039 Uiso 0.431(9) 1 calc R U P C 2
C44 C 0.3524(2) 0.3880(4) 0.0958(4) 0.064(2) Uani 1 1 d . . . . .
C45 C 0.3305(4) 0.4238(10) 0.1431(9) 0.093(3) Uani 0.634(5) 1 d . U P A 2
C46 C 0.2874(4) 0.4276(10) 0.1424(9) 0.095(3) Uani 0.634(5) 1 d . U P A 2
H46 H 0.274805 0.455343 0.173952 0.114 Uiso 0.634(5) 1 calc R U P A 2
C47 C 0.2618(2) 0.3893(5) 0.0936(5) 0.074(3) Uani 1 1 d . . . . .
C48 C 0.2830(4) 0.3580(9) 0.0434(8) 0.094(3) Uani 0.634(5) 1 d . U P A 2
C49 C 0.3270(3) 0.3579(8) 0.0414(8) 0.094(3) Uani 0.634(5) 1 d . U P A 2
H49 H 0.339540 0.337953 0.003928 0.113 Uiso 0.634(5) 1 calc R U P A 2
C50 C 0.1483(3) 0.4462(5) 0.0994(6) 0.059(2) Uani 0.739(7) 1 d . U P D 1
H50 H 0.133872 0.486560 0.101809 0.071 Uiso 0.739(7) 1 calc R U P D 1
C50' C 0.1465(8) 0.4248(15) 0.058(2) 0.060(3) Uani 0.261(7) 1 d . U P D 2
H50' H 0.130919 0.449649 0.023796 0.072 Uiso 0.261(7) 1 calc R U P D 2
C51 C 0.1924(3) 0.4477(5) 0.0952(7) 0.061(2) Uani 0.739(7) 1 d . U P D 1
H51 H 0.206487 0.488385 0.093077 0.074 Uiso 0.739(7) 1 calc R U P D 1
C51' C 0.1925(8) 0.4278(15) 0.0600(19) 0.059(3) Uani 0.261(7) 1 d . U P D 2
H51' H 0.205191 0.460176 0.033432 0.071 Uiso 0.261(7) 1 calc R U P D 2
C52 C 0.2146(2) 0.3904(4) 0.0942(4) 0.066(2) Uani 1 1 d . . . . .
C53 C 0.1898(3) 0.3305(5) 0.0867(6) 0.063(2) Uani 0.739(7) 1 d . U P D 1
H53 H 0.202979 0.289758 0.079243 0.075 Uiso 0.739(7) 1 calc R U P D 1
C53' C 0.1947(6) 0.3661(13) 0.1638(18) 0.061(3) Uani 0.261(7) 1 d D U P D 2
H53' H 0.211114 0.354026 0.204707 0.074 Uiso 0.261(7) 1 calc R U P D 2
C54 C 0.1468(3) 0.3339(5) 0.0905(6) 0.061(2) Uani 0.739(7) 1 d . U P D 1
H54 H 0.131133 0.294521 0.085970 0.073 Uiso 0.739(7) 1 calc R U P D 1
C54' C 0.1506(6) 0.3646(13) 0.1577(18) 0.061(3) Uani 0.261(7) 1 d D U P D 2
H54' H 0.136671 0.345248 0.194007 0.073 Uiso 0.261(7) 1 calc R U P D 2
C55 C 0.2864(6) 0.3366(16) 0.1358(14) 0.098(3) Uani 0.366(5) 1 d . U P A 1
H55 H 0.272693 0.303225 0.159445 0.117 Uiso 0.366(5) 1 calc R U P A 1
C56 C 0.2857(8) 0.4510(12) 0.1048(16) 0.101(3) Uani 0.366(5) 1 d D U P A 1
C57 C 0.3300(8) 0.4453(18) 0.1033(16) 0.101(3) Uani 0.366(5) 1 d . U P A 1
H57 H 0.345776 0.484643 0.107849 0.122 Uiso 0.366(5) 1 calc R U P A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.057(3) . ?
Co1 N1 2.124(4) . ?
Co1 N5 2.143(4) . ?
Co1 O2 2.148(3) 6_556 ?
Co1 N8 2.156(4) 8_556 ?
Co1 O1 2.171(3) 6_556 ?
Co1 C1 2.474(5) 6_556 ?
Co2 O4 2.063(3) . ?
Co2 N3 2.118(4) 1_554 ?
Co2 N7 2.143(4) . ?
Co2 O7 2.144(3) 6_565 ?
Co2 N6 2.161(4) 8 ?
Co2 O8 2.162(3) 6_565 ?
Co2 C13 2.477(4) 6_565 ?
F1 C48 1.515(17) . ?
F2 C45 1.236(18) . ?
F3 C30 1.361(11) . ?
F3' C32' 1.48(3) . ?
F4 C33 1.371(11) . ?
F4' C29' 1.37(2) . ?
F5 C41 1.34(3) . ?
F8 C56 1.565(10) . ?
O1 C1 1.248(5) . ?
O2 C1 1.258(5) . ?
O3 C2 1.262(6) . ?
O4 C2 1.254(6) . ?
O5 C12 1.248(6) . ?
O6 C12 1.256(6) . ?
O7 C13 1.259(5) . ?
O8 C13 1.255(5) . ?
N1 C9 1.318(6) . ?
N1 N2 1.362(6) . ?
N2 C11 1.324(6) . ?
N2 H2 0.8600 . ?
N3 C22 1.315(6) . ?
N3 N4 1.362(6) . ?
N4 C20 1.327(6) . ?
N4 H4 0.8600 . ?
N5 C34 1.329(6) . ?
N5 C38 1.340(6) . ?
N6 C27 1.319(7) . ?
N6 C23 1.336(7) . ?
N7 C39' 1.32(2) . ?
N7 C39 1.322(15) . ?
N7 C43 1.340(9) . ?
N7 C43' 1.380(13) . ?
N8 C50' 1.28(3) . ?
N8 C50 1.326(10) . ?
N8 C54 1.329(10) . ?
N8 C54' 1.39(3) . ?
C1 C3 1.499(6) . ?
C2 C5 1.506(7) . ?
C3 C4 1.389(7) . ?
C3 C8 1.389(6) . ?
C4 C5 1.386(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(7) . ?
C6 C7 1.400(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(6) . ?
C7 C10 1.462(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(7) . ?
C11 H11 0.9300 . ?
C12 C14 1.509(7) . ?
C13 C16 1.486(6) . ?
C14 C19 1.386(6) . ?
C14 C15 1.390(7) . ?
C15 C16 1.382(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(6) . ?
C17 C18 1.388(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(6) . ?
C18 C21 1.466(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(9) . ?
C25 C28 1.466(8) . ?
C26 C27 1.372(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.377(11) . ?
C28 C29' 1.40(2) . ?
C28 C29 1.406(11) . ?
C28 C33' 1.45(2) . ?
C29 C30 1.354(12) . ?
C29 H29 0.9300 . ?
C29' C30' 1.42(2) . ?
C30 C31 1.430(10) . ?
C30' C31 1.36(2) . ?
C30' H30' 0.9300 . ?
C31 C32 1.384(11) . ?
C31 C32' 1.44(2) . ?
C31 C36 1.468(7) . ?
C32 C33 1.383(12) . ?
C32 H32 0.9300 . ?
C32' C33' 1.33(2) . ?
C33' H33' 0.9300 . ?
C34 C35 1.368(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.398(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(7) . ?
C37 C38 1.384(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.387(18) . ?
C39 H39 0.9300 . ?
C39' C40' 1.37(3) . ?
C39' H39' 0.9300 . ?
C40 C41' 1.474(14) . ?
C40 H40 0.9300 . ?
C40' C41' 1.24(2) . ?
C40' H40' 0.9300 . ?
C41' C42 1.384(11) . ?
C41' C42' 1.459(13) . ?
C41' C44 1.475(8) . ?
C41 C55 1.38(3) . ?
C41 C44 1.45(3) . ?
C42 C43 1.376(12) . ?
C42 H42 0.9300 . ?
C42' C43' 1.376(16) . ?
C42' H42' 0.9300 . ?
C43 H43 0.9300 . ?
C43' H43' 0.9300 . ?
C44 C57 1.36(3) . ?
C44 C45 1.374(17) . ?
C44 C49 1.395(14) . ?
C45 C46 1.352(17) . ?
C46 C47 1.407(17) . ?
C46 H46 0.9300 . ?
C47 C48 1.357(15) . ?
C47 C56 1.45(3) . ?
C47 C52 1.483(9) . ?
C47 C55 1.50(3) . ?
C48 C49 1.384(15) . ?
C49 H49 0.9300 . ?
C50 C51 1.392(12) . ?
C50 H50 0.9300 . ?
C50' C51' 1.44(3) . ?
C50' H50' 0.9300 . ?
C51 C52 1.343(12) . ?
C51 H51 0.9300 . ?
C51' C52 1.18(3) . ?
C51' H51' 0.9300 . ?
C52 C53 1.432(12) . ?
C52 C53' 1.58(3) . ?
C53 C54 1.360(11) . ?
C53 H53 0.9300 . ?
C53' C54' 1.381(10) . ?
C53' H53' 0.9300 . ?
C54 H54 0.9300 . ?
C54' H54' 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.40(3) . ?
C57 H57 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
O5 Co1 N1 107.25(14) . . ?
O5 Co1 N5 91.57(13) . . ?
N1 Co1 N5 89.70(15) . . ?
O5 Co1 O2 153.74(12) . 6_556 ?
N1 Co1 O2 99.01(13) . 6_556 ?
N5 Co1 O2 89.20(13) . 6_556 ?
O5 Co1 N8 90.32(15) . 8_556 ?
N1 Co1 N8 90.26(17) . 8_556 ?
N5 Co1 N8 178.03(16) . 8_556 ?
O2 Co1 N8 88.87(15) 6_556 8_556 ?
O5 Co1 O1 92.96(12) . 6_556 ?
N1 Co1 O1 159.68(14) . 6_556 ?
N5 Co1 O1 87.58(14) . 6_556 ?
O2 Co1 O1 60.84(11) 6_556 6_556 ?
N8 Co1 O1 91.78(15) 8_556 6_556 ?
O5 Co1 C1 123.20(14) . 6_556 ?
N1 Co1 C1 129.54(15) . 6_556 ?
N5 Co1 C1 88.29(14) . 6_556 ?
O2 Co1 C1 30.57(12) 6_556 6_556 ?
N8 Co1 C1 90.22(16) 8_556 6_556 ?
O1 Co1 C1 30.27(13) 6_556 6_556 ?
O4 Co2 N3 105.05(14) . 1_554 ?
O4 Co2 N7 89.67(14) . . ?
N3 Co2 N7 94.79(15) 1_554 . ?
O4 Co2 O7 155.89(12) . 6_565 ?
N3 Co2 O7 99.06(13) 1_554 6_565 ?
N7 Co2 O7 88.31(14) . 6_565 ?
O4 Co2 N6 92.08(15) . 8 ?
N3 Co2 N6 86.97(16) 1_554 8 ?
N7 Co2 N6 177.12(15) . 8 ?
O7 Co2 N6 89.17(14) 6_565 8 ?
O4 Co2 O8 94.97(12) . 6_565 ?
N3 Co2 O8 159.39(14) 1_554 6_565 ?
N7 Co2 O8 90.08(13) . 6_565 ?
O7 Co2 O8 61.01(11) 6_565 6_565 ?
N6 Co2 O8 87.48(14) 8 6_565 ?
O4 Co2 C13 125.40(14) . 6_565 ?
N3 Co2 C13 129.42(15) 1_554 6_565 ?
N7 Co2 C13 89.31(14) . 6_565 ?
O7 Co2 C13 30.56(13) 6_565 6_565 ?
N6 Co2 C13 87.82(15) 8 6_565 ?
O8 Co2 C13 30.45(13) 6_565 6_565 ?
C1 O1 Co1 88.4(3) . 6 ?
C1 O2 Co1 89.2(3) . 6 ?
C2 O4 Co2 132.9(3) . . ?
C12 O5 Co1 128.7(3) . . ?
C13 O7 Co2 89.5(3) . 6_566 ?
C13 O8 Co2 88.8(3) . 6_566 ?
C9 N1 N2 104.2(4) . . ?
C9 N1 Co1 138.5(3) . . ?
N2 N1 Co1 117.2(3) . . ?
C11 N2 N1 111.7(4) . . ?
C11 N2 H2 124.1 . . ?
N1 N2 H2 124.1 . . ?
C22 N3 N4 105.1(4) . . ?
C22 N3 Co2 139.9(3) . 1_556 ?
N4 N3 Co2 114.3(3) . 1_556 ?
C20 N4 N3 110.5(4) . . ?
C20 N4 H4 124.7 . . ?
N3 N4 H4 124.7 . . ?
C34 N5 C38 116.6(4) . . ?
C34 N5 Co1 120.0(3) . . ?
C38 N5 Co1 123.2(3) . . ?
C27 N6 C23 115.9(5) . . ?
C27 N6 Co2 121.6(4) . 8_456 ?
C23 N6 Co2 122.4(4) . 8_456 ?
C39 N7 C43 118.6(7) . . ?
C39' N7 C43' 114.1(11) . . ?
C39' N7 Co2 124.9(9) . . ?
C39 N7 Co2 119.4(7) . . ?
C43 N7 Co2 120.9(5) . . ?
C43' N7 Co2 120.5(5) . . ?
C50 N8 C54 116.3(6) . . ?
C50' N8 C54' 114.2(17) . . ?
C50 N8 Co1 123.2(5) . 8_455 ?
C54 N8 Co1 119.8(5) . 8_455 ?
O1 C1 O2 121.5(4) . . ?
O1 C1 C3 119.6(4) . . ?
O2 C1 C3 118.8(4) . . ?
O1 C1 Co1 61.3(2) . 6 ?
O2 C1 Co1 60.2(2) . 6 ?
C3 C1 Co1 178.7(3) . 6 ?
O4 C2 O3 125.6(5) . . ?
O4 C2 C5 117.4(5) . . ?
O3 C2 C5 116.9(5) . . ?
C4 C3 C8 119.7(4) . . ?
C4 C3 C1 118.6(4) . . ?
C8 C3 C1 121.7(4) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 C2 118.8(5) . . ?
C6 C5 C2 121.5(4) . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.8(4) . . ?
C8 C7 C10 122.5(4) . . ?
C6 C7 C10 118.7(4) . . ?
C3 C8 C7 120.5(4) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C9 C10 113.0(4) . . ?
N1 C9 H9 123.5 . . ?
C10 C9 H9 123.5 . . ?
C9 C10 C11 102.7(4) . . ?
C9 C10 C7 131.2(5) . . ?
C11 C10 C7 126.0(5) . . ?
N2 C11 C10 108.0(5) . . ?
N2 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
O5 C12 O6 125.6(5) . . ?
O5 C12 C14 118.7(5) . . ?
O6 C12 C14 115.7(5) . . ?
O8 C13 O7 120.7(4) . . ?
O8 C13 C16 120.1(4) . . ?
O7 C13 C16 119.2(4) . . ?
O8 C13 Co2 60.8(2) . 6_566 ?
O7 C13 Co2 59.9(2) . 6_566 ?
C16 C13 Co2 178.9(3) . 6_566 ?
C19 C14 C15 119.2(4) . . ?
C19 C14 C12 122.3(4) . . ?
C15 C14 C12 118.5(4) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 C13 118.8(4) . . ?
C17 C16 C13 121.9(4) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 C21 122.2(4) . . ?
C19 C18 C21 118.7(4) . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N4 C20 C21 108.7(5) . . ?
N4 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
C22 C21 C20 102.6(4) . . ?
C22 C21 C18 131.4(5) . . ?
C20 C21 C18 125.9(4) . . ?
N3 C22 C21 112.8(4) . . ?
N3 C22 H22 123.6 . . ?
C21 C22 H22 123.6 . . ?
N6 C23 C24 123.4(6) . . ?
N6 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 115.5(5) . . ?
C26 C25 C28 122.5(5) . . ?
C24 C25 C28 122.0(6) . . ?
C25 C26 C27 121.0(6) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
N6 C27 C26 123.7(6) . . ?
N6 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C33 C28 C29 116.0(7) . . ?
C29' C28 C33' 113.5(11) . . ?
C33 C28 C25 124.8(7) . . ?
C29' C28 C25 125.9(9) . . ?
C29 C28 C25 119.2(6) . . ?
C33' C28 C25 120.6(9) . . ?
C30 C29 C28 120.1(8) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
F4' C29' C28 121.6(14) . . ?
F4' C29' C30' 112.1(18) . . ?
C28 C29' C30' 125.9(17) . . ?
C29 C30 F3 117.2(8) . . ?
C29 C30 C31 124.4(8) . . ?
F3 C30 C31 118.2(7) . . ?
C31 C30' C29' 117.2(18) . . ?
C31 C30' H30' 121.4 . . ?
C29' C30' H30' 121.4 . . ?
C32 C31 C30 114.2(6) . . ?
C30' C31 C32' 118.1(12) . . ?
C30' C31 C36 120.9(9) . . ?
C32 C31 C36 121.8(6) . . ?
C30 C31 C36 124.0(6) . . ?
C32' C31 C36 120.5(8) . . ?
C33 C32 C31 121.1(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C33' C32' C31 123.0(18) . . ?
C33' C32' F3' 114.9(19) . . ?
C31 C32' F3' 120.3(13) . . ?
F4 C33 C28 119.4(7) . . ?
F4 C33 C32 116.7(8) . . ?
C28 C33 C32 123.9(9) . . ?
C32' C33' C28 120.9(19) . . ?
C32' C33' H33' 119.6 . . ?
C28 C33' H33' 119.6 . . ?
N5 C34 C35 124.2(5) . . ?
N5 C34 H34 117.9 . . ?
C35 C34 H34 117.9 . . ?
C34 C35 C36 119.3(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 116.8(5) . . ?
C37 C36 C31 122.2(5) . . ?
C35 C36 C31 120.9(5) . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
N5 C38 C37 122.8(5) . . ?
N5 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
N7 C39 C40 124.1(11) . . ?
N7 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
N7 C39' C40' 125.1(17) . . ?
N7 C39' H39' 117.5 . . ?
C40' C39' H39' 117.5 . . ?
C39 C40 C41' 116.4(11) . . ?
C39 C40 H40 121.8 . . ?
C41' C40 H40 121.8 . . ?
C41' C40' C39' 122.5(17) . . ?
C41' C40' H40' 118.8 . . ?
C39' C40' H40' 118.8 . . ?
C40' C41' C42' 115.8(12) . . ?
C42 C41' C40 116.0(8) . . ?
C40' C41' C44 121.6(12) . . ?
C42 C41' C44 121.9(6) . . ?
C42' C41' C44 121.1(7) . . ?
C40 C41' C44 120.8(8) . . ?
F5 C41 C55 115(3) . . ?
F5 C41 C44 121.7(16) . . ?
C55 C41 C44 123(3) . . ?
C43 C42 C41' 120.4(8) . . ?
C43 C42 H42 119.8 . . ?
C41' C42 H42 119.8 . . ?
C43' C42' C41' 118.6(10) . . ?
C43' C42' H42' 120.7 . . ?
C41' C42' H42' 120.7 . . ?
N7 C43 C42 122.4(8) . . ?
N7 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C42' C43' N7 121.4(10) . . ?
C42' C43' H43' 119.3 . . ?
N7 C43' H43' 119.3 . . ?
C45 C44 C49 115.2(9) . . ?
C57 C44 C41 103.1(18) . . ?
C57 C44 C41' 122.2(14) . . ?
C45 C44 C41' 123.3(9) . . ?
C49 C44 C41' 121.2(8) . . ?
C41 C44 C41' 120.4(12) . . ?
F2 C45 C46 116.2(15) . . ?
F2 C45 C44 115.1(12) . . ?
C46 C45 C44 124.9(13) . . ?
C45 C46 C47 119.8(13) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 115.4(9) . . ?
C48 C47 C52 123.7(9) . . ?
C46 C47 C52 120.5(9) . . ?
C56 C47 C52 119.4(12) . . ?
C56 C47 C55 106.4(15) . . ?
C52 C47 C55 118.6(11) . . ?
C47 C48 C49 124.3(12) . . ?
C47 C48 F1 119.2(10) . . ?
C49 C48 F1 113.2(12) . . ?
C48 C49 C44 119.5(11) . . ?
C48 C49 H49 120.2 . . ?
C44 C49 H49 120.2 . . ?
N8 C50 C51 123.6(9) . . ?
N8 C50 H50 118.2 . . ?
C51 C50 H50 118.2 . . ?
N8 C50' C51' 125(3) . . ?
N8 C50' H50' 117.7 . . ?
C51' C50' H50' 117.7 . . ?
C52 C51 C50 120.0(9) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51' C50' 122(3) . . ?
C52 C51' H51' 119.0 . . ?
C50' C51' H51' 119.0 . . ?
C51 C52 C53 116.1(7) . . ?
C51' C52 C47 123.3(15) . . ?
C51 C52 C47 122.2(8) . . ?
C53 C52 C47 121.4(7) . . ?
C51' C52 C53' 113.9(18) . . ?
C47 C52 C53' 117.3(10) . . ?
C54 C53 C52 119.0(8) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C54' C53' C52 113(2) . . ?
C54' C53' H53' 123.5 . . ?
C52 C53' H53' 123.5 . . ?
N8 C54 C53 123.9(8) . . ?
N8 C54 H54 118.1 . . ?
C53 C54 H54 118.1 . . ?
C53' C54' N8 124(3) . . ?
C53' C54' H54' 118.0 . . ?
N8 C54' H54' 118.0 . . ?
C41 C55 C47 116(3) . . ?
C41 C55 H55 121.8 . . ?
C47 C55 H55 121.8 . . ?
C57 C56 C47 116(2) . . ?
C57 C56 F8 113(2) . . ?
C47 C56 F8 127(2) . . ?
C44 C57 C56 126(3) . . ?
C44 C57 H57 116.8 . . ?
C56 C57 H57 116.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 N2 C11 -4.7(6) . . . . ?
Co1 N1 N2 C11 179.3(4) . . . . ?
C22 N3 N4 C20 -3.8(6) . . . . ?
Co2 N3 N4 C20 -176.0(4) 1_556 . . . ?
Co1 O1 C1 O2 0.6(5) 6 . . . ?
Co1 O1 C1 C3 -179.1(4) 6 . . . ?
Co1 O2 C1 O1 -0.6(5) 6 . . . ?
Co1 O2 C1 C3 179.1(4) 6 . . . ?
Co2 O4 C2 O3 4.5(8) . . . . ?
Co2 O4 C2 C5 -173.4(3) . . . . ?
O1 C1 C3 C4 168.5(5) . . . . ?
O2 C1 C3 C4 -11.1(7) . . . . ?
O1 C1 C3 C8 -10.1(7) . . . . ?
O2 C1 C3 C8 170.2(4) . . . . ?
C8 C3 C4 C5 -2.6(8) . . . . ?
C1 C3 C4 C5 178.7(5) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C3 C4 C5 C2 178.2(5) . . . . ?
O4 C2 C5 C4 146.9(5) . . . . ?
O3 C2 C5 C4 -31.2(8) . . . . ?
O4 C2 C5 C6 -34.3(8) . . . . ?
O3 C2 C5 C6 147.6(5) . . . . ?
C4 C5 C6 C7 4.1(8) . . . . ?
C2 C5 C6 C7 -174.7(5) . . . . ?
C5 C6 C7 C8 -4.2(8) . . . . ?
C5 C6 C7 C10 178.4(5) . . . . ?
C4 C3 C8 C7 2.4(8) . . . . ?
C1 C3 C8 C7 -178.9(5) . . . . ?
C6 C7 C8 C3 0.9(7) . . . . ?
C10 C7 C8 C3 178.2(5) . . . . ?
N2 N1 C9 C10 7.0(6) . . . . ?
Co1 N1 C9 C10 -178.5(4) . . . . ?
N1 C9 C10 C11 -6.5(6) . . . . ?
N1 C9 C10 C7 176.6(5) . . . . ?
C8 C7 C10 C9 29.8(9) . . . . ?
C6 C7 C10 C9 -152.9(6) . . . . ?
C8 C7 C10 C11 -146.5(6) . . . . ?
C6 C7 C10 C11 30.8(8) . . . . ?
N1 N2 C11 C10 0.9(7) . . . . ?
C9 C10 C11 N2 3.2(6) . . . . ?
C7 C10 C11 N2 -179.7(5) . . . . ?
Co1 O5 C12 O6 1.9(8) . . . . ?
Co1 O5 C12 C14 -178.6(3) . . . . ?
Co2 O8 C13 O7 -0.8(4) 6_566 . . . ?
Co2 O8 C13 C16 179.2(4) 6_566 . . . ?
Co2 O7 C13 O8 0.8(4) 6_566 . . . ?
Co2 O7 C13 C16 -179.1(4) 6_566 . . . ?
O5 C12 C14 C19 -31.2(8) . . . . ?
O6 C12 C14 C19 148.4(5) . . . . ?
O5 C12 C14 C15 151.1(5) . . . . ?
O6 C12 C14 C15 -29.4(7) . . . . ?
C19 C14 C15 C16 -2.1(8) . . . . ?
C12 C14 C15 C16 175.7(5) . . . . ?
C14 C15 C16 C17 -1.3(8) . . . . ?
C14 C15 C16 C13 179.6(5) . . . . ?
O8 C13 C16 C15 179.0(4) . . . . ?
O7 C13 C16 C15 -1.0(7) . . . . ?
O8 C13 C16 C17 -0.1(7) . . . . ?
O7 C13 C16 C17 179.9(4) . . . . ?
C15 C16 C17 C18 2.9(7) . . . . ?
C13 C16 C17 C18 -178.0(4) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C16 C17 C18 C21 178.2(5) . . . . ?
C15 C14 C19 C18 3.9(8) . . . . ?
C12 C14 C19 C18 -173.9(5) . . . . ?
C17 C18 C19 C14 -2.2(8) . . . . ?
C21 C18 C19 C14 178.4(5) . . . . ?
N3 N4 C20 C21 0.7(6) . . . . ?
N4 C20 C21 C22 2.6(6) . . . . ?
N4 C20 C21 C18 -178.2(5) . . . . ?
C17 C18 C21 C22 28.2(9) . . . . ?
C19 C18 C21 C22 -152.4(6) . . . . ?
C17 C18 C21 C20 -150.7(5) . . . . ?
C19 C18 C21 C20 28.6(8) . . . . ?
N4 N3 C22 C21 5.7(6) . . . . ?
Co2 N3 C22 C21 174.5(4) 1_556 . . . ?
C20 C21 C22 N3 -5.2(6) . . . . ?
C18 C21 C22 N3 175.6(5) . . . . ?
C27 N6 C23 C24 4.9(9) . . . . ?
Co2 N6 C23 C24 -179.1(5) 8_456 . . . ?
N6 C23 C24 C25 -1.6(10) . . . . ?
C23 C24 C25 C26 -2.0(10) . . . . ?
C23 C24 C25 C28 174.9(6) . . . . ?
C24 C25 C26 C27 2.1(10) . . . . ?
C28 C25 C26 C27 -174.7(6) . . . . ?
C23 N6 C27 C26 -4.7(9) . . . . ?
Co2 N6 C27 C26 179.3(5) 8_456 . . . ?
C25 C26 C27 N6 1.3(11) . . . . ?
C26 C25 C28 C33 -32.4(11) . . . . ?
C24 C25 C28 C33 151.0(8) . . . . ?
C26 C25 C28 C29' -141.1(13) . . . . ?
C24 C25 C28 C29' 42.3(15) . . . . ?
C26 C25 C28 C29 148.7(8) . . . . ?
C24 C25 C28 C29 -27.9(11) . . . . ?
C26 C25 C28 C33' 35.8(13) . . . . ?
C24 C25 C28 C33' -140.8(11) . . . . ?
C33 C28 C29 C30 2.0(14) . . . . ?
C25 C28 C29 C30 -179.0(8) . . . . ?
C33' C28 C29' F4' 180.0(17) . . . . ?
C25 C28 C29' F4' -3(2) . . . . ?
C33' C28 C29' C30' 7(3) . . . . ?
C25 C28 C29' C30' -175.7(15) . . . . ?
C28 C29 C30 F3 177.5(8) . . . . ?
C28 C29 C30 C31 2.9(16) . . . . ?
F4' C29' C30' C31 -176.5(16) . . . . ?
C28 C29' C30' C31 -3(3) . . . . ?
C29' C30' C31 C32' -7(2) . . . . ?
C29' C30' C31 C36 -179.2(13) . . . . ?
C29 C30 C31 C32 -6.3(14) . . . . ?
F3 C30 C31 C32 179.3(8) . . . . ?
C29 C30 C31 C36 175.9(8) . . . . ?
F3 C30 C31 C36 1.4(12) . . . . ?
C30 C31 C32 C33 4.8(13) . . . . ?
C36 C31 C32 C33 -177.3(8) . . . . ?
C30' C31 C32' C33' 14(3) . . . . ?
C36 C31 C32' C33' -173.9(16) . . . . ?
C30' C31 C32' F3' 178.4(16) . . . . ?
C36 C31 C32' F3' -10(2) . . . . ?
C29 C28 C33 F4 177.1(9) . . . . ?
C25 C28 C33 F4 -1.8(14) . . . . ?
C29 C28 C33 C32 -3.4(15) . . . . ?
C25 C28 C33 C32 177.7(9) . . . . ?
C31 C32 C33 F4 179.3(9) . . . . ?
C31 C32 C33 C28 -0.2(17) . . . . ?
C31 C32' C33' C28 -10(3) . . . . ?
F3' C32' C33' C28 -174.9(15) . . . . ?
C29' C28 C33' C32' -1(2) . . . . ?
C25 C28 C33' C32' -177.7(15) . . . . ?
C38 N5 C34 C35 -1.2(8) . . . . ?
Co1 N5 C34 C35 -176.1(4) . . . . ?
N5 C34 C35 C36 -0.6(8) . . . . ?
C34 C35 C36 C37 1.9(8) . . . . ?
C34 C35 C36 C31 -179.8(5) . . . . ?
C30' C31 C36 C37 147.1(11) . . . . ?
C32 C31 C36 C37 38.2(10) . . . . ?
C30 C31 C36 C37 -144.0(7) . . . . ?
C32' C31 C36 C37 -24.5(12) . . . . ?
C30' C31 C36 C35 -31.1(13) . . . . ?
C32 C31 C36 C35 -140.0(7) . . . . ?
C30 C31 C36 C35 37.7(9) . . . . ?
C32' C31 C36 C35 157.3(11) . . . . ?
C35 C36 C37 C38 -1.4(8) . . . . ?
C31 C36 C37 C38 -179.7(5) . . . . ?
C34 N5 C38 C37 1.7(8) . . . . ?
Co1 N5 C38 C37 176.5(4) . . . . ?
C36 C37 C38 N5 -0.5(9) . . . . ?
C43 N7 C39 C40 7.6(15) . . . . ?
Co2 N7 C39 C40 175.2(9) . . . . ?
C43' N7 C39' C40' -7.3(19) . . . . ?
Co2 N7 C39' C40' -179.6(11) . . . . ?
N7 C39 C40 C41' 4.2(17) . . . . ?
N7 C39' C40' C41' -6(2) . . . . ?
C39' C40' C41' C42' 17(2) . . . . ?
C39' C40' C41' C44 -177.0(12) . . . . ?
C39 C40 C41' C42 -14.6(15) . . . . ?
C39 C40 C41' C44 178.5(9) . . . . ?
C40 C41' C42 C43 14.0(15) . . . . ?
C44 C41' C42 C43 -179.2(9) . . . . ?
C40' C41' C42' C43' -15.4(18) . . . . ?
C44 C41' C42' C43' 178.5(10) . . . . ?
C39 N7 C43 C42 -8.8(14) . . . . ?
Co2 N7 C43 C42 -176.2(8) . . . . ?
C41' C42 C43 N7 -2.5(16) . . . . ?
C41' C42' C43' N7 2.8(19) . . . . ?
C39' N7 C43' C42' 7.9(17) . . . . ?
Co2 N7 C43' C42' -179.5(10) . . . . ?
F5 C41 C44 C57 -140(2) . . . . ?
C55 C41 C44 C57 43(3) . . . . ?
F5 C41 C44 C41' 0(3) . . . . ?
C55 C41 C44 C41' -176.4(18) . . . . ?
C42 C41' C44 C57 -70(2) . . . . ?
C40 C41' C44 C57 96.3(19) . . . . ?
C40' C41' C44 C45 34.7(18) . . . . ?
C42' C41' C44 C45 -159.9(14) . . . . ?
C40' C41' C44 C49 -152.5(15) . . . . ?
C42' C41' C44 C49 12.8(15) . . . . ?
C42 C41' C44 C41 157.2(14) . . . . ?
C40 C41' C44 C41 -36.7(17) . . . . ?
C49 C44 C45 F2 -152.5(16) . . . . ?
C41' C44 C45 F2 21(2) . . . . ?
C49 C44 C45 C46 4(3) . . . . ?
C41' C44 C45 C46 177.6(16) . . . . ?
F2 C45 C46 C47 161.3(18) . . . . ?
C44 C45 C46 C47 5(3) . . . . ?
C45 C46 C47 C48 -9(2) . . . . ?
C45 C46 C47 C52 177.2(14) . . . . ?
C46 C47 C48 C49 5(2) . . . . ?
C52 C47 C48 C49 178.4(14) . . . . ?
C46 C47 C48 F1 163.2(15) . . . . ?
C52 C47 C48 F1 -23(2) . . . . ?
C47 C48 C49 C44 4(3) . . . . ?
F1 C48 C49 C44 -155.3(14) . . . . ?
C45 C44 C49 C48 -9(2) . . . . ?
C41' C44 C49 C48 178.1(13) . . . . ?
C54 N8 C50 C51 -5.8(15) . . . . ?
Co1 N8 C50 C51 -176.2(8) 8_455 . . . ?
C54' N8 C50' C51' 11(4) . . . . ?
Co1 N8 C50' C51' 177(2) 8_455 . . . ?
N8 C50 C51 C52 -2.3(18) . . . . ?
N8 C50' C51' C52 12(5) . . . . ?
C50' C51' C52 C47 176(2) . . . . ?
C50' C51' C52 C53' -31(4) . . . . ?
C50 C51 C52 C53 9.3(16) . . . . ?
C50 C51 C52 C47 -176.6(9) . . . . ?
C48 C47 C52 C51' -82(3) . . . . ?
C46 C47 C52 C51' 92(2) . . . . ?
C56 C47 C52 C51 9.1(19) . . . . ?
C55 C47 C52 C51 141.7(14) . . . . ?
C56 C47 C52 C53 -177.1(16) . . . . ?
C55 C47 C52 C53 -44.6(16) . . . . ?
C48 C47 C52 C53' 126.2(17) . . . . ?
C46 C47 C52 C53' -60.7(18) . . . . ?
C51 C52 C53 C54 -8.6(15) . . . . ?
C47 C52 C53 C54 177.3(9) . . . . ?
C51' C52 C53' C54' 29(3) . . . . ?
C47 C52 C53' C54' -175.8(18) . . . . ?
C50 N8 C54 C53 6.5(15) . . . . ?
Co1 N8 C54 C53 177.3(8) 8_455 . . . ?
C52 C53 C54 N8 0.6(17) . . . . ?
C52 C53' C54' N8 -8(4) . . . . ?
C50' N8 C54' C53' -10(3) . . . . ?
Co1 N8 C54' C53' -177(2) 8_455 . . . ?
F5 C41 C55 C47 177.2(18) . . . . ?
C44 C41 C55 C47 -6(3) . . . . ?
C56 C47 C55 C41 -38(2) . . . . ?
C52 C47 C55 C41 -175.7(17) . . . . ?
C52 C47 C56 C57 -180(2) . . . . ?
C55 C47 C56 C57 42(3) . . . . ?
C52 C47 C56 F8 -24(3) . . . . ?
C55 C47 C56 F8 -162(2) . . . . ?
C41 C44 C57 C56 -39(3) . . . . ?
C41' C44 C57 C56 -179(2) . . . . ?
C47 C56 C57 C44 -3(4) . . . . ?
F8 C56 C57 C44 -162(3) . . . . ?

_refine_diff_density_max         1.763
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.121




