# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_mo_20170418sco120yellow_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1887850'
loop_
_audit_author_name
_audit_author_address
'Defang Han'
;China West Nomal Universty
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H56 Co2 N8 O10, 3(H2 O)'
_chemical_formula_sum            'C76 H62 Co2 N8 O13'
_chemical_formula_weight         1413.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.353(4)
_cell_length_b                   12.285(6)
_cell_length_c                   14.373(5)
_cell_angle_alpha                101.162(12)
_cell_angle_beta                 107.318(10)
_cell_angle_gamma                107.004(13)
_cell_volume                     1588.1(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40273
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.376
_diffrn_reflns_theta_min         2.180
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4860
_reflns_number_total             5818
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         5818
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+1.1296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0876
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H4A-H12
 2.6 with sigma of 0.02
3. Others
 Fixed Sof: O7(0.5) H7A(0.5) H7B(0.5)
4.a Free rotating group:
 O6(H6A,H6B), O7(H7A,H7B)
4.b Rotating group:
 O4(H4A,H4B)
4.c Ternary CH refined with riding coordinates:
 C24(H24), C23(H23), C26(H26), C25(H25)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C1(H1), C9(H9), C7(H7), C6(H6), C5(H5), C38(H38), C37(H37),
 C36(H36), C35(H35), C32(H32), C31(H31), C30(H30), C29(H29), C11(H11), C19(H19),
  C17(H17), C16(H16), C15(H15), C13(H13), C12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.5000 0.01995(10) Uani 1 2 d S T P . .
Co2 Co 1.0000 0.5000 0.5000 0.02205(11) Uani 1 2 d S T P . .
O1 O 0.32227(14) 0.37973(12) 0.36730(10) 0.0273(3) Uani 1 1 d . . . . .
O2 O 0.65358(14) 0.42615(13) 0.47799(10) 0.0267(3) Uani 1 1 d . . . . .
O3 O 0.79001(14) 0.38528(13) 0.39259(10) 0.0288(3) Uani 1 1 d . . . . .
O4 O 0.93431(15) 0.61804(14) 0.58309(11) 0.0309(3) Uani 1 1 d . . . . .
H4A H 1.0057 0.6662 0.6422 0.046 Uiso 1 1 d DGR . . . .
H4B H 0.8675 0.5788 0.6042 0.046 Uiso 1 1 d GR . . . .
O5 O 0.16086(16) 0.20392(15) 0.25981(14) 0.0492(5) Uani 1 1 d . . . . .
O6 O -0.0644(2) 0.27520(18) 0.20622(14) 0.0516(5) Uani 1 1 d . . . . .
H6A H 0.0067 0.2517 0.2192 0.077 Uiso 1 1 d G . . . .
H6B H -0.1233 0.2291 0.1469 0.077 Uiso 1 1 d G . . . .
N1 N 0.98404(19) 0.39572(16) 0.60503(13) 0.0294(4) Uani 1 1 d . . . . .
N2 N 1.00847(19) 0.34361(16) 0.74625(13) 0.0292(4) Uani 1 1 d . . . . .
N3 N 0.55723(18) 0.60932(16) 0.40957(12) 0.0270(4) Uani 1 1 d . . . . .
N4 N 0.53691(18) 0.65246(16) 0.26559(12) 0.0268(4) Uani 1 1 d . . . . .
C21 C 0.6689(2) 0.37083(17) 0.40099(14) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.9126(3) 0.2755(2) 0.57978(19) 0.0546(8) Uani 1 1 d . . . . .
H2 H 0.8610 0.2240 0.5132 0.065 Uiso 1 1 calc R . . . .
C3 C 0.9270(3) 0.2416(2) 0.6647(2) 0.0530(7) Uani 1 1 d . . . . .
H3 H 0.8891 0.1642 0.6675 0.064 Uiso 1 1 calc R . . . .
C1 C 1.0414(2) 0.43317(19) 0.70532(16) 0.0299(5) Uani 1 1 d . . . . .
H1 H 1.0984 0.5125 0.7440 0.036 Uiso 1 1 calc R . . . .
C4 C 1.0573(2) 0.34855(19) 0.85266(16) 0.0280(5) Uani 1 1 d . . . . .
C10 C 0.9739(2) 0.57423(18) 1.07585(15) 0.0258(4) Uani 1 1 d . . . . .
C8 C 1.0790(2) 0.42830(19) 1.02948(15) 0.0270(4) Uani 1 1 d . . . . .
C9 C 1.0522(2) 0.50220(19) 1.10201(16) 0.0283(5) Uani 1 1 d . . . . .
H9 H 1.0876 0.5036 1.1699 0.034 Uiso 1 1 calc R . . . .
C7 C 1.1562(2) 0.3531(2) 1.05751(17) 0.0329(5) Uani 1 1 d . . . . .
H7 H 1.1910 0.3545 1.1255 0.039 Uiso 1 1 calc R . . . .
C6 C 1.1795(3) 0.2794(2) 0.98622(18) 0.0361(5) Uani 1 1 d . . . . .
H6 H 1.2285 0.2300 1.0056 0.043 Uiso 1 1 calc R . . . .
C5 C 1.1298(2) 0.2774(2) 0.88261(18) 0.0350(5) Uani 1 1 d . . . . .
H5 H 1.1468 0.2268 0.8345 0.042 Uiso 1 1 calc R . . . .
C24 C 0.5323(2) 0.28088(17) 0.30964(14) 0.0211(4) Uani 1 1 d . . . . .
H24 H 0.4964 0.3264 0.2661 0.025 Uiso 1 1 calc R . . . .
C23 C 0.4058(2) 0.21803(17) 0.34269(15) 0.0221(4) Uani 1 1 d . . . . .
H23 H 0.4478 0.2333 0.4169 0.027 Uiso 1 1 calc R . . . .
C26 C 0.3490(2) 0.08052(18) 0.29133(15) 0.0264(4) Uani 1 1 d . . . . .
H26 H 0.2674 0.0376 0.3081 0.032 Uiso 1 1 calc R . . . .
C28 C 0.3075(2) 0.05456(18) 0.17700(16) 0.0264(4) Uani 1 1 d . . . . .
C27 C 0.4240(2) 0.10887(18) 0.14983(15) 0.0247(4) Uani 1 1 d . . . . .
C25 C 0.5638(2) 0.18362(18) 0.24189(15) 0.0237(4) Uani 1 1 d . . . . .
H25 H 0.6445 0.2194 0.2215 0.028 Uiso 1 1 calc R . . . .
C33 C 0.5944(2) 0.09959(18) 0.30187(15) 0.0268(4) Uani 1 1 d . . . . .
C38 C 0.7184(2) 0.0727(2) 0.32791(17) 0.0362(5) Uani 1 1 d . . . . .
H38 H 0.7956 0.1091 0.3098 0.043 Uiso 1 1 calc R . . . .
C37 C 0.7264(3) -0.0099(2) 0.38176(19) 0.0468(7) Uani 1 1 d . . . . .
H37 H 0.8094 -0.0287 0.3995 0.056 Uiso 1 1 calc R . . . .
C36 C 0.6125(3) -0.0640(2) 0.40884(19) 0.0474(7) Uani 1 1 d . . . . .
H36 H 0.6196 -0.1182 0.4453 0.057 Uiso 1 1 calc R . . . .
C35 C 0.4873(3) -0.0379(2) 0.38205(17) 0.0383(5) Uani 1 1 d . . . . .
H35 H 0.4102 -0.0750 0.3999 0.046 Uiso 1 1 calc R . . . .
C34 C 0.4780(2) 0.04345(18) 0.32877(15) 0.0277(5) Uani 1 1 d . . . . .
C32 C 0.4055(2) 0.08711(19) 0.04786(16) 0.0315(5) Uani 1 1 d . . . . .
H32 H 0.4833 0.1215 0.0296 0.038 Uiso 1 1 calc R . . . .
C31 C 0.2694(3) 0.0130(2) -0.02759(17) 0.0393(6) Uani 1 1 d . . . . .
H31 H 0.2566 -0.0016 -0.0963 0.047 Uiso 1 1 calc R . . . .
C30 C 0.1540(3) -0.0384(2) -0.00102(18) 0.0405(6) Uani 1 1 d . . . . .
H30 H 0.0634 -0.0867 -0.0519 0.049 Uiso 1 1 calc R . . . .
C29 C 0.1724(2) -0.0187(2) 0.10152(17) 0.0353(5) Uani 1 1 d . . . . .
H29 H 0.0947 -0.0543 0.1194 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2866(2) 0.26997(18) 0.32124(15) 0.0246(4) Uani 1 1 d . . . . .
C11 C 0.4659(2) 0.6034(2) 0.32099(16) 0.0296(5) Uani 1 1 d . . . . .
H11 H 0.3649 0.5697 0.2993 0.036 Uiso 1 1 calc R . . . .
C14 C 0.4712(2) 0.65284(19) 0.16235(15) 0.0278(5) Uani 1 1 d . . . . .
C18 C 0.4881(2) 0.57470(18) 0.08269(15) 0.0250(4) Uani 1 1 d . . . . .
C19 C 0.5619(2) 0.49730(19) 0.09968(15) 0.0274(5) Uani 1 1 d . . . . .
H19 H 0.6023 0.4950 0.1660 0.033 Uiso 1 1 calc R . . . .
C20 C 0.5768(2) 0.42339(18) 0.01989(15) 0.0255(4) Uani 1 1 d . . . . .
C17 C 0.3433(2) 0.65244(19) -0.03678(16) 0.0309(5) Uani 1 1 d . . . . .
H17 H 0.3002 0.6537 -0.1031 0.037 Uiso 1 1 calc R . . . .
C16 C 0.3285(3) 0.7228(2) 0.04131(17) 0.0361(5) Uani 1 1 d . . . . .
H16 H 0.2743 0.7704 0.0279 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3951(3) 0.7242(2) 0.14321(17) 0.0346(5) Uani 1 1 d . . . . .
H15 H 0.3866 0.7740 0.1968 0.042 Uiso 1 1 calc R . . . .
C13 C 0.6839(2) 0.6917(2) 0.32280(16) 0.0310(5) Uani 1 1 d . . . . .
H13 H 0.7602 0.7289 0.3043 0.037 Uiso 1 1 calc R . . . .
C12 C 0.6949(2) 0.66549(19) 0.41104(16) 0.0291(5) Uani 1 1 d . . . . .
H12 H 0.7820 0.6826 0.4647 0.035 Uiso 1 1 calc DR . . . .
O7 O 0.0135(9) 0.0109(6) 0.3152(9) 0.177(4) Uani 0.5 1 d . . . . .
H7A H 0.0450 0.0627 0.2876 0.265 Uiso 0.5 1 d G . . . .
H7B H 0.0434 0.0436 0.3794 0.265 Uiso 0.5 1 d G . . . .


_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 2.1062(15) 2_666 ?
Co1 O1 2.1062(15) . ?
Co1 O2 2.1174(15) 2_666 ?
Co1 O2 2.1174(15) . ?
Co1 N3 2.1244(17) 2_666 ?
Co1 N3 2.1244(17) . ?
Co2 O3 2.1128(15) 2_766 ?
Co2 O3 2.1128(15) . ?
Co2 O4 2.0933(15) . ?
Co2 O4 2.0933(15) 2_766 ?
Co2 N1 2.1727(18) 2_766 ?
Co2 N1 2.1728(18) . ?
O1 C22 1.269(2) . ?
O2 C21 1.260(2) . ?
O3 C21 1.259(2) . ?
O5 C22 1.246(2) . ?
N1 C2 1.362(3) . ?
N1 C1 1.310(3) . ?
N2 C3 1.372(3) . ?
N2 C1 1.350(3) . ?
N2 C4 1.444(3) . ?
N3 C11 1.315(3) . ?
N3 C12 1.382(3) . ?
N4 C11 1.346(3) . ?
N4 C14 1.438(3) . ?
N4 C13 1.377(3) . ?
C21 C24 1.538(3) . ?
C2 C3 1.345(4) . ?
C4 C10 1.435(3) 2_767 ?
C4 C5 1.360(3) . ?
C10 C4 1.435(3) 2_767 ?
C10 C8 1.439(3) 2_767 ?
C10 C9 1.396(3) . ?
C8 C10 1.439(3) 2_767 ?
C8 C9 1.393(3) . ?
C8 C7 1.428(3) . ?
C7 C6 1.358(3) . ?
C6 C5 1.416(3) . ?
C24 C23 1.567(3) . ?
C24 C25 1.565(3) . ?
C23 C26 1.556(3) . ?
C23 C22 1.529(3) . ?
C26 C28 1.511(3) . ?
C26 C34 1.518(3) . ?
C28 C27 1.401(3) . ?
C28 C29 1.388(3) . ?
C27 C25 1.517(3) . ?
C27 C32 1.381(3) . ?
C25 C33 1.511(3) . ?
C33 C38 1.381(3) . ?
C33 C34 1.404(3) . ?
C38 C37 1.397(3) . ?
C37 C36 1.378(4) . ?
C36 C35 1.387(4) . ?
C35 C34 1.379(3) . ?
C32 C31 1.396(3) . ?
C31 C30 1.377(4) . ?
C30 C29 1.391(3) . ?
C14 C18 1.433(3) . ?
C14 C15 1.354(3) . ?
C18 C19 1.397(3) . ?
C18 C20 1.435(3) 2_665 ?
C19 C20 1.395(3) . ?
C20 C18 1.435(3) 2_665 ?
C20 C17 1.425(3) 2_665 ?
C17 C20 1.425(3) 2_665 ?
C17 C16 1.355(3) . ?
C16 C15 1.415(3) . ?
C13 C12 1.349(3) . ?

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 O1 180.00(7) 2_666 . ?
O1 Co1 O2 96.17(6) . . ?
O1 Co1 O2 83.83(6) . 2_666 ?
O1 Co1 O2 83.83(6) 2_666 . ?
O1 Co1 O2 96.17(6) 2_666 2_666 ?
O1 Co1 N3 88.31(7) . . ?
O1 Co1 N3 91.69(7) . 2_666 ?
O1 Co1 N3 88.31(7) 2_666 2_666 ?
O1 Co1 N3 91.69(7) 2_666 . ?
O2 Co1 O2 180.0 . 2_666 ?
O2 Co1 N3 87.54(6) . . ?
O2 Co1 N3 87.54(6) 2_666 2_666 ?
O2 Co1 N3 92.45(6) . 2_666 ?
O2 Co1 N3 92.46(6) 2_666 . ?
N3 Co1 N3 180.0 . 2_666 ?
O3 Co2 O3 180.0 . 2_766 ?
O3 Co2 N1 91.48(7) . . ?
O3 Co2 N1 91.48(7) 2_766 2_766 ?
O3 Co2 N1 88.52(7) . 2_766 ?
O3 Co2 N1 88.52(7) 2_766 . ?
O4 Co2 O3 97.11(6) . . ?
O4 Co2 O3 97.11(6) 2_766 2_766 ?
O4 Co2 O3 82.89(6) 2_766 . ?
O4 Co2 O3 82.89(6) . 2_766 ?
O4 Co2 O4 180.0 . 2_766 ?
O4 Co2 N1 91.38(7) . 2_766 ?
O4 Co2 N1 88.62(7) 2_766 2_766 ?
O4 Co2 N1 88.62(7) . . ?
O4 Co2 N1 91.38(7) 2_766 . ?
N1 Co2 N1 180.0 2_766 . ?
C22 O1 Co1 132.05(13) . . ?
C21 O2 Co1 134.78(12) . . ?
C21 O3 Co2 128.10(13) . . ?
C2 N1 Co2 126.85(15) . . ?
C1 N1 Co2 128.21(15) . . ?
C1 N1 C2 104.94(19) . . ?
C3 N2 C4 125.53(18) . . ?
C1 N2 C3 105.72(18) . . ?
C1 N2 C4 128.55(18) . . ?
C11 N3 Co1 123.79(14) . . ?
C11 N3 C12 105.56(17) . . ?
C12 N3 Co1 127.33(13) . . ?
C11 N4 C14 126.09(18) . . ?
C11 N4 C13 106.99(17) . . ?
C13 N4 C14 126.66(17) . . ?
O2 C21 C24 118.88(16) . . ?
O3 C21 O2 124.27(17) . . ?
O3 C21 C24 116.84(16) . . ?
C3 C2 N1 110.5(2) . . ?
C2 C3 N2 106.5(2) . . ?
N1 C1 N2 112.37(19) . . ?
C10 C4 N2 119.85(18) 2_767 . ?
C5 C4 N2 118.86(19) . . ?
C5 C4 C10 121.28(19) . 2_767 ?
C4 C10 C8 117.47(19) 2_767 2_767 ?
C9 C10 C4 124.28(19) . 2_767 ?
C9 C10 C8 118.25(19) . 2_767 ?
C9 C8 C10 119.73(19) . 2_767 ?
C9 C8 C7 121.08(19) . . ?
C7 C8 C10 119.18(19) . 2_767 ?
C8 C9 C10 122.02(19) . . ?
C6 C7 C8 120.9(2) . . ?
C7 C6 C5 120.4(2) . . ?
C4 C5 C6 120.7(2) . . ?
C21 C24 C23 112.77(15) . . ?
C21 C24 C25 113.36(15) . . ?
C25 C24 C23 109.33(15) . . ?
C26 C23 C24 108.78(15) . . ?
C22 C23 C24 111.87(16) . . ?
C22 C23 C26 113.75(16) . . ?
C28 C26 C23 109.17(16) . . ?
C28 C26 C34 106.08(16) . . ?
C34 C26 C23 106.37(16) . . ?
C27 C28 C26 113.23(17) . . ?
C29 C28 C26 126.63(19) . . ?
C29 C28 C27 120.1(2) . . ?
C28 C27 C25 112.90(17) . . ?
C32 C27 C28 120.04(19) . . ?
C32 C27 C25 126.99(19) . . ?
C27 C25 C24 107.79(16) . . ?
C33 C25 C24 107.71(16) . . ?
C33 C25 C27 105.65(16) . . ?
C38 C33 C25 126.9(2) . . ?
C38 C33 C34 120.1(2) . . ?
C34 C33 C25 112.99(18) . . ?
C33 C38 C37 119.1(2) . . ?
C36 C37 C38 120.7(2) . . ?
C37 C36 C35 120.4(2) . . ?
C34 C35 C36 119.6(2) . . ?
C33 C34 C26 113.01(18) . . ?
C35 C34 C26 126.7(2) . . ?
C35 C34 C33 120.3(2) . . ?
C27 C32 C31 119.5(2) . . ?
C30 C31 C32 120.5(2) . . ?
C31 C30 C29 120.3(2) . . ?
C28 C29 C30 119.5(2) . . ?
O1 C22 C23 117.43(17) . . ?
O5 C22 O1 123.41(19) . . ?
O5 C22 C23 119.16(18) . . ?
N3 C11 N4 111.51(19) . . ?
C18 C14 N4 117.62(18) . . ?
C15 C14 N4 119.93(19) . . ?
C15 C14 C18 122.45(19) . . ?
C14 C18 C20 117.12(18) . 2_665 ?
C19 C18 C14 123.74(18) . . ?
C19 C18 C20 119.14(19) . 2_665 ?
C20 C19 C18 121.83(18) . . ?
C19 C20 C18 119.01(19) . 2_665 ?
C19 C20 C17 122.34(18) . 2_665 ?
C17 C20 C18 118.64(19) 2_665 2_665 ?
C16 C17 C20 121.71(19) . 2_665 ?
C17 C16 C15 120.3(2) . . ?
C14 C15 C16 119.8(2) . . ?
C12 C13 N4 106.24(18) . . ?
C13 C12 N3 109.70(18) . . ?

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 O1 C22 O5 160.78(16) . . . . ?
Co1 O1 C22 C23 -19.7(3) . . . . ?
Co1 O2 C21 O3 141.72(16) . . . . ?
Co1 O2 C21 C24 -37.2(3) . . . . ?
Co1 N3 C11 N4 -160.65(14) . . . . ?
Co1 N3 C12 C13 159.37(15) . . . . ?
Co2 O3 C21 O2 0.8(3) . . . . ?
Co2 O3 C21 C24 179.78(12) . . . . ?
Co2 N1 C2 C3 179.44(19) . . . . ?
Co2 N1 C1 N2 179.63(14) . . . . ?
O2 C21 C24 C23 -31.5(2) . . . . ?
O2 C21 C24 C25 -156.46(17) . . . . ?
O3 C21 C24 C23 149.43(17) . . . . ?
O3 C21 C24 C25 24.5(2) . . . . ?
N1 C2 C3 N2 0.8(4) . . . . ?
N2 C4 C5 C6 179.99(19) . . . . ?
N4 C14 C18 C19 1.3(3) . . . . ?
N4 C14 C18 C20 -179.47(17) . . . 2_665 ?
N4 C14 C15 C16 -178.9(2) . . . . ?
N4 C13 C12 N3 0.6(2) . . . . ?
C21 C24 C23 C26 -130.37(17) . . . . ?
C21 C24 C23 C22 103.12(18) . . . . ?
C21 C24 C25 C27 -174.66(16) . . . . ?
C21 C24 C25 C33 71.8(2) . . . . ?
C2 N1 C1 N2 -1.1(3) . . . . ?
C3 N2 C1 N1 1.6(3) . . . . ?
C3 N2 C4 C10 -126.5(3) . . . 2_767 ?
C3 N2 C4 C5 52.1(3) . . . . ?
C1 N1 C2 C3 0.2(3) . . . . ?
C1 N2 C3 C2 -1.4(3) . . . . ?
C1 N2 C4 C10 59.5(3) . . . 2_767 ?
C1 N2 C4 C5 -121.9(2) . . . . ?
C4 N2 C3 C2 -176.5(2) . . . . ?
C4 N2 C1 N1 176.57(19) . . . . ?
C4 C10 C9 C8 179.7(2) 2_767 . . . ?
C10 C4 C5 C6 -1.4(3) 2_767 . . . ?
C10 C8 C9 C10 0.5(3) 2_767 . . . ?
C10 C8 C7 C6 -0.2(3) 2_767 . . . ?
C8 C10 C9 C8 -0.5(3) 2_767 . . . ?
C8 C7 C6 C5 1.1(3) . . . . ?
C9 C8 C7 C6 178.7(2) . . . . ?
C7 C8 C9 C10 -178.41(19) . . . . ?
C7 C6 C5 C4 -0.3(3) . . . . ?
C24 C23 C26 C28 -54.3(2) . . . . ?
C24 C23 C26 C34 59.8(2) . . . . ?
C24 C23 C22 O1 -61.9(2) . . . . ?
C24 C23 C22 O5 117.7(2) . . . . ?
C24 C25 C33 C38 -122.9(2) . . . . ?
C24 C25 C33 C34 59.1(2) . . . . ?
C23 C24 C25 C27 58.6(2) . . . . ?
C23 C24 C25 C33 -55.0(2) . . . . ?
C23 C26 C28 C27 59.6(2) . . . . ?
C23 C26 C28 C29 -123.1(2) . . . . ?
C23 C26 C34 C33 -60.6(2) . . . . ?
C23 C26 C34 C35 120.7(2) . . . . ?
C26 C23 C22 O1 174.33(17) . . . . ?
C26 C23 C22 O5 -6.1(3) . . . . ?
C26 C28 C27 C25 -1.4(2) . . . . ?
C26 C28 C27 C32 175.74(18) . . . . ?
C26 C28 C29 C30 -176.5(2) . . . . ?
C28 C26 C34 C33 55.5(2) . . . . ?
C28 C26 C34 C35 -123.1(2) . . . . ?
C28 C27 C25 C24 -58.0(2) . . . . ?
C28 C27 C25 C33 56.9(2) . . . . ?
C28 C27 C32 C31 1.5(3) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C27 C25 C33 C38 122.1(2) . . . . ?
C27 C25 C33 C34 -55.9(2) . . . . ?
C27 C32 C31 C30 -0.2(3) . . . . ?
C25 C24 C23 C26 -3.3(2) . . . . ?
C25 C24 C23 C22 -129.80(16) . . . . ?
C25 C27 C32 C31 178.2(2) . . . . ?
C25 C33 C38 C37 -178.4(2) . . . . ?
C25 C33 C34 C26 -0.1(2) . . . . ?
C25 C33 C34 C35 178.72(18) . . . . ?
C33 C38 C37 C36 -0.1(3) . . . . ?
C38 C33 C34 C26 -178.19(18) . . . . ?
C38 C33 C34 C35 0.6(3) . . . . ?
C38 C37 C36 C35 0.7(4) . . . . ?
C37 C36 C35 C34 -0.6(4) . . . . ?
C36 C35 C34 C26 178.6(2) . . . . ?
C36 C35 C34 C33 0.0(3) . . . . ?
C34 C26 C28 C27 -54.6(2) . . . . ?
C34 C26 C28 C29 122.6(2) . . . . ?
C34 C33 C38 C37 -0.5(3) . . . . ?
C32 C27 C25 C24 125.0(2) . . . . ?
C32 C27 C25 C33 -120.0(2) . . . . ?
C32 C31 C30 C29 -1.0(4) . . . . ?
C31 C30 C29 C28 0.8(3) . . . . ?
C29 C28 C27 C25 -178.86(19) . . . . ?
C29 C28 C27 C32 -1.7(3) . . . . ?
C22 C23 C26 C28 71.2(2) . . . . ?
C22 C23 C26 C34 -174.77(16) . . . . ?
C11 N3 C12 C13 -0.4(2) . . . . ?
C11 N4 C14 C18 -106.3(2) . . . . ?
C11 N4 C14 C15 72.8(3) . . . . ?
C11 N4 C13 C12 -0.6(2) . . . . ?
C14 N4 C11 N3 174.84(19) . . . . ?
C14 N4 C13 C12 -175.0(2) . . . . ?
C14 C18 C19 C20 -179.48(19) . . . . ?
C18 C14 C15 C16 0.2(3) . . . . ?
C18 C19 C20 C18 -1.3(3) . . . 2_665 ?
C18 C19 C20 C17 177.47(19) . . . 2_665 ?
C20 C18 C19 C20 1.3(3) 2_665 . . . ?
C20 C17 C16 C15 1.1(3) 2_665 . . . ?
C17 C16 C15 C14 -1.5(4) . . . . ?
C15 C14 C18 C19 -177.8(2) . . . . ?
C15 C14 C18 C20 1.4(3) . . . 2_665 ?
C13 N4 C11 N3 0.3(2) . . . . ?
C13 N4 C14 C18 67.1(3) . . . . ?
C13 N4 C14 C15 -113.8(3) . . . . ?
C12 N3 C11 N4 0.0(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_mo_siacidco_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1887851'
loop_
_audit_author_name
_audit_author_address
'Defang Han'
;China West Nomal Universty
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H52 Co2 N8 O10, 4(H2 O)'
_chemical_formula_sum            'C76 H60 Co2 N8 O14'
_chemical_formula_weight         1427.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.336(8)
_cell_length_b                   12.301(10)
_cell_length_c                   14.368(11)
_cell_angle_alpha                101.18(2)
_cell_angle_beta                 107.255(19)
_cell_angle_gamma                107.055(19)
_cell_volume                     1587(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37325
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                4495
_reflns_number_total             5811
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0578P)²+2.1399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1306
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7A,H7B} of O7
 At 1.5 times of:
  {H6A,H6B} of O6, {H4A,H4B} of O4
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Free rotating group:
 O6(H6A,H6B)
2.c Rotating group:
 O4(H4A,H4B)
2.d Ternary CH refined with riding coordinates:
 C25(H25), C32(H32)
2.e Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C12(H12), C17(H17), C19(H19), C20(H20), C14(H14),
 C30(H30), C29(H29), C28(H28), C27(H27), C37(H37), C36(H36), C35(H35), C34(H34),
  C4(H4), C2(H2), C1(H1), C7(H7), C9(H9), C10(H10), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Co2 Co 1.0000 0.5000 1.0000 0.02331(16) Uani 1 2 d S T P . .
Co1 Co 0.5000 0.5000 1.0000 0.02126(16) Uani 1 2 d S T P . .
O3 O 0.7901(2) 0.38546(19) 0.89278(16) 0.0298(5) Uani 1 1 d . . . . .
O0AA O 0.1609(2) 0.2039(2) 0.7601(2) 0.0520(8) Uani 1 1 d . . . . .
O1 O 0.3226(2) 0.37978(19) 0.86729(16) 0.0288(5) Uani 1 1 d . . . . .
O2 O 0.6539(2) 0.42639(19) 0.97803(16) 0.0287(5) Uani 1 1 d . . . . .
O4 O 0.9345(2) 0.6181(2) 1.08354(17) 0.0333(5) Uani 1 1 d . . . . .
H4A H 0.9988 0.6530 1.1454 0.050 Uiso 1 1 d GR . . . .
H4B H 0.8516 0.5801 1.0866 0.050 Uiso 1 1 d GR . . . .
O6 O -0.0646(3) 0.2748(3) 0.7059(2) 0.0544(7) Uani 1 1 d . . . . .
H6A H -0.1367 0.2249 0.6532 0.082 Uiso 1 1 d G . . . .
H6B H 0.0042 0.2487 0.7190 0.082 Uiso 1 1 d G . . . .
N3 N 0.5573(3) 0.6093(2) 0.90981(19) 0.0283(6) Uani 1 1 d . . . . .
N4 N 0.5367(3) 0.6522(2) 0.76537(19) 0.0278(6) Uani 1 1 d . . . . .
N1 N 1.0163(3) 0.6042(2) 0.8951(2) 0.0311(6) Uani 1 1 d . . . . .
N2 N 0.9915(3) 0.6564(2) 0.7538(2) 0.0305(6) Uani 1 1 d . . . . .
C22 C 0.6690(3) 0.3706(3) 0.9010(2) 0.0213(6) Uani 1 1 d . . . . .
C23 C 0.5317(3) 0.2813(3) 0.8090(2) 0.0226(6) Uani 1 1 d . . . . .
C24 C 0.4066(3) 0.2183(3) 0.8432(2) 0.0236(6) Uani 1 1 d . . . . .
C21 C 0.2867(3) 0.2700(3) 0.8214(2) 0.0259(7) Uani 1 1 d . . . . .
C11 C 0.4660(3) 0.6036(3) 0.8209(2) 0.0310(7) Uani 1 1 d . . . . .
H11 H 0.3649 0.5701 0.7993 0.037 Uiso 1 1 calc R . . . .
C13 C 0.6840(3) 0.6917(3) 0.8230(3) 0.0332(8) Uani 1 1 d . . . . .
H13 H 0.7607 0.7291 0.8048 0.040 Uiso 1 1 calc R . . . .
C12 C 0.6943(3) 0.6653(3) 0.9107(2) 0.0304(7) Uani 1 1 d . . . . .
H12 H 0.7816 0.6824 0.9643 0.036 Uiso 1 1 calc R . . . .
C15 C 0.4712(4) 0.6527(3) 0.6626(2) 0.0299(7) Uani 1 1 d . . . . .
C16 C 0.4884(3) 0.5746(3) 0.5827(2) 0.0261(7) Uani 1 1 d . . . . .
C17 C 0.5621(3) 0.4973(3) 0.5998(2) 0.0278(7) Uani 1 1 d . . . . .
H17 H 0.6026 0.4951 0.6661 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5765(3) 0.4231(3) 0.5196(2) 0.0261(7) Uani 1 1 d . . . . .
C19 C 0.6564(4) 0.3475(3) 0.5365(3) 0.0327(8) Uani 1 1 d . . . . .
H19 H 0.6998 0.3465 0.6029 0.039 Uiso 1 1 calc R . . . .
C20 C 0.6711(4) 0.2769(3) 0.4585(3) 0.0373(8) Uani 1 1 d . . . . .
H20 H 0.7248 0.2290 0.4719 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3950(4) 0.7242(3) 0.6432(3) 0.0368(8) Uani 1 1 d . . . . .
H14 H 0.3863 0.7738 0.6968 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3496(3) 0.0804(3) 0.7915(2) 0.0269(7) Uani 1 1 d . . . . .
H25 H 0.2677 0.0374 0.8082 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3080(3) 0.0547(3) 0.6770(2) 0.0276(7) Uani 1 1 d . . . . .
C31 C 0.4240(3) 0.1090(3) 0.6498(2) 0.0260(7) Uani 1 1 d . . . . .
C30 C 0.4056(4) 0.0873(3) 0.5479(2) 0.0335(8) Uani 1 1 d . . . . .
H30 H 0.4835 0.1220 0.5298 0.040 Uiso 1 1 calc R . . . .
C29 C 0.2695(4) 0.0128(3) 0.4723(3) 0.0408(9) Uani 1 1 d . . . . .
H29 H 0.2568 -0.0021 0.4035 0.049 Uiso 1 1 calc R . . . .
C28 C 0.1545(4) -0.0385(3) 0.4990(3) 0.0409(9) Uani 1 1 d . . . . .
H28 H 0.0638 -0.0870 0.4481 0.049 Uiso 1 1 calc R . . . .
C27 C 0.1726(4) -0.0185(3) 0.6015(3) 0.0361(8) Uani 1 1 d . . . . .
H27 H 0.0946 -0.0539 0.6193 0.043 Uiso 1 1 calc R . . . .
C32 C 0.5640(3) 0.1836(3) 0.7418(2) 0.0246(7) Uani 1 1 d . . . . .
H32 H 0.6450 0.2192 0.7213 0.030 Uiso 1 1 calc R . . . .
C33 C 0.5943(3) 0.0994(3) 0.8016(2) 0.0277(7) Uani 1 1 d . . . . .
C38 C 0.4779(4) 0.0434(3) 0.8289(2) 0.0294(7) Uani 1 1 d . . . . .
C37 C 0.4874(4) -0.0377(3) 0.8819(3) 0.0388(8) Uani 1 1 d . . . . .
H37 H 0.4101 -0.0750 0.8997 0.047 Uiso 1 1 calc R . . . .
C36 C 0.6133(5) -0.0635(3) 0.9089(3) 0.0504(10) Uani 1 1 d . . . . .
H36 H 0.6206 -0.1176 0.9454 0.061 Uiso 1 1 calc R . . . .
C35 C 0.7271(5) -0.0092(3) 0.8817(3) 0.0487(10) Uani 1 1 d . . . . .
H35 H 0.8106 -0.0274 0.8997 0.058 Uiso 1 1 calc R . . . .
C34 C 0.7183(4) 0.0725(3) 0.8277(3) 0.0383(8) Uani 1 1 d . . . . .
H34 H 0.7954 0.1087 0.8094 0.046 Uiso 1 1 calc R . . . .
C4 C 0.9585(4) 0.5671(3) 0.7948(2) 0.0308(7) Uani 1 1 d . . . . .
H4 H 0.9009 0.4880 0.7561 0.037 Uiso 1 1 calc R . . . .
C2 C 1.0738(5) 0.7587(3) 0.8357(3) 0.0557(12) Uani 1 1 d . . . . .
H2 H 1.1118 0.8361 0.8331 0.067 Uiso 1 1 calc R . . . .
C1 C 1.0878(5) 0.7242(3) 0.9202(3) 0.0573(12) Uani 1 1 d . . . . .
H1 H 1.1395 0.7755 0.9869 0.069 Uiso 1 1 calc R . . . .
C5 C 0.9431(3) 0.6513(3) 0.6474(2) 0.0290(7) Uani 1 1 d . . . . .
C6 C 0.9739(3) 0.5740(3) 0.5758(2) 0.0271(7) Uani 1 1 d . . . . .
C7 C 1.0522(3) 0.5021(3) 0.6018(2) 0.0301(7) Uani 1 1 d . . . . .
H7 H 1.0877 0.5037 0.6698 0.036 Uiso 1 1 calc R . . . .
C8 C 1.0789(3) 0.4280(3) 0.5295(2) 0.0287(7) Uani 1 1 d . . . . .
C9 C 1.1557(4) 0.3533(3) 0.5571(3) 0.0343(8) Uani 1 1 d . . . . .
H9 H 1.1903 0.3549 0.6251 0.041 Uiso 1 1 calc R . . . .
C10 C 1.1796(4) 0.2797(3) 0.4862(3) 0.0387(8) Uani 1 1 d . . . . .
H10 H 1.2289 0.2306 0.5057 0.046 Uiso 1 1 calc R . . . .
C3 C 0.8705(4) 0.7224(3) 0.6177(3) 0.0361(8) Uani 1 1 d . . . . .
H3 H 0.8535 0.7728 0.6659 0.043 Uiso 1 1 calc R . . . .
O7 O -0.0136(14) -0.0137(12) 0.1848(10) 0.361(7) Uiso 1 1 d . . . . .
H7A H 0.0607 0.0456 0.2282 0.433 Uiso 1 1 d R . . . .
H7B H -0.0615 -0.0545 0.1115 0.433 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 O3 2.109(2) 2_767 ?
Co2 O3 2.109(2) . ?
Co2 O4 2.096(2) . ?
Co2 O4 2.096(2) 2_767 ?
Co2 N1 2.171(3) . ?
Co2 N1 2.171(3) 2_767 ?
Co1 O1 2.104(2) . ?
Co1 O1 2.104(2) 2_667 ?
Co1 O2 2.117(2) . ?
Co1 O2 2.117(2) 2_667 ?
Co1 N3 2.121(3) 2_667 ?
Co1 N3 2.121(3) . ?
O3 C22 1.255(4) . ?
O0AA C21 1.246(4) . ?
O1 C21 1.269(4) . ?
O2 C22 1.261(4) . ?
O4 H4A 0.8662 . ?
O4 H4B 0.8656 . ?
O6 H6A 0.8498 . ?
O6 H6B 0.8504 . ?
N3 C11 1.318(4) . ?
N3 C12 1.377(4) . ?
N4 C11 1.343(4) . ?
N4 C13 1.379(4) . ?
N4 C15 1.433(4) . ?
N1 C4 1.310(4) . ?
N1 C1 1.361(5) . ?
N2 C4 1.349(4) . ?
N2 C2 1.377(5) . ?
N2 C5 1.444(4) . ?
C22 C23 1.542(4) . ?
C23 C24 1.566(4) . ?
C23 C32 1.571(4) . ?
C24 C21 1.532(4) . ?
C24 C25 1.563(4) . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.343(5) . ?
C12 H12 0.9300 . ?
C15 C16 1.437(5) . ?
C15 C14 1.356(5) . ?
C16 C17 1.397(5) . ?
C16 C18 1.434(4) 2_666 ?
C17 H17 0.9300 . ?
C17 C18 1.398(4) . ?
C18 C16 1.434(4) 2_666 ?
C18 C19 1.423(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.354(5) . ?
C20 H20 0.9300 . ?
C20 C14 1.413(5) 2_666 ?
C14 C20 1.413(5) 2_666 ?
C14 H14 0.9300 . ?
C25 H25 0.9800 . ?
C25 C26 1.514(4) . ?
C25 C38 1.510(5) . ?
C26 C31 1.395(4) . ?
C26 C27 1.388(4) . ?
C31 C30 1.380(5) . ?
C31 C32 1.516(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.397(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.373(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.390(5) . ?
C27 H27 0.9300 . ?
C32 H32 0.9800 . ?
C32 C33 1.512(5) . ?
C33 C38 1.404(5) . ?
C33 C34 1.380(5) . ?
C38 C37 1.376(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.392(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.376(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.391(5) . ?
C34 H34 0.9300 . ?
C4 H4 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.344(6) . ?
C1 H1 0.9300 . ?
C5 C6 1.435(5) . ?
C5 C3 1.360(5) . ?
C6 C7 1.394(5) . ?
C6 C8 1.440(4) 2_766 ?
C7 H7 0.9300 . ?
C7 C8 1.392(5) . ?
C8 C6 1.440(4) 2_766 ?
C8 C9 1.419(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.357(5) . ?
C10 H10 0.9300 . ?
C10 C3 1.420(5) 2_766 ?
C3 C10 1.420(5) 2_766 ?
C3 H3 0.9300 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.9720 . ?

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
O3 Co2 O3 180.0 . 2_767 ?
O3 Co2 N1 88.58(11) . . ?
O3 Co2 N1 91.42(11) . 2_767 ?
O3 Co2 N1 91.42(11) 2_767 . ?
O3 Co2 N1 88.58(11) 2_767 2_767 ?
O4 Co2 O3 82.77(10) . 2_767 ?
O4 Co2 O3 97.23(10) . . ?
O4 Co2 O3 97.23(10) 2_767 2_767 ?
O4 Co2 O3 82.77(10) 2_767 . ?
O4 Co2 O4 180.0 . 2_767 ?
O4 Co2 N1 91.45(11) . . ?
O4 Co2 N1 91.45(11) 2_767 2_767 ?
O4 Co2 N1 88.55(11) 2_767 . ?
O4 Co2 N1 88.55(11) . 2_767 ?
N1 Co2 N1 180.00(16) . 2_767 ?
O1 Co1 O1 180.00(11) . 2_667 ?
O1 Co1 O2 83.94(10) . 2_667 ?
O1 Co1 O2 83.94(10) 2_667 . ?
O1 Co1 O2 96.06(10) . . ?
O1 Co1 O2 96.06(10) 2_667 2_667 ?
O1 Co1 N3 91.70(11) . 2_667 ?
O1 Co1 N3 91.70(11) 2_667 . ?
O1 Co1 N3 88.30(11) . . ?
O1 Co1 N3 88.30(11) 2_667 2_667 ?
O2 Co1 O2 180.00(10) . 2_667 ?
O2 Co1 N3 92.36(10) . 2_667 ?
O2 Co1 N3 92.36(10) 2_667 . ?
O2 Co1 N3 87.64(10) 2_667 2_667 ?
O2 Co1 N3 87.64(10) . . ?
N3 Co1 N3 180.0 2_667 . ?
C22 O3 Co2 128.28(19) . . ?
C21 O1 Co1 132.1(2) . . ?
C22 O2 Co1 134.76(19) . . ?
Co2 O4 H4A 110.4 . . ?
Co2 O4 H4B 110.4 . . ?
H4A O4 H4B 108.5 . . ?
H6A O6 H6B 109.4 . . ?
C11 N3 Co1 124.0(2) . . ?
C11 N3 C12 105.0(3) . . ?
C12 N3 Co1 127.6(2) . . ?
C11 N4 C13 106.7(3) . . ?
C11 N4 C15 126.2(3) . . ?
C13 N4 C15 126.9(3) . . ?
C4 N1 Co2 128.3(2) . . ?
C4 N1 C1 104.7(3) . . ?
C1 N1 Co2 127.0(2) . . ?
C4 N2 C2 105.7(3) . . ?
C4 N2 C5 128.6(3) . . ?
C2 N2 C5 125.5(3) . . ?
O3 C22 O2 123.9(3) . . ?
O3 C22 C23 117.0(2) . . ?
O2 C22 C23 119.0(2) . . ?
C22 C23 C24 112.0(2) . . ?
C22 C23 C32 112.9(2) . . ?
C24 C23 C32 109.1(2) . . ?
C21 C24 C23 111.2(3) . . ?
C21 C24 C25 113.7(2) . . ?
C25 C24 C23 108.7(2) . . ?
O0AA C21 O1 123.5(3) . . ?
O0AA C21 C24 119.3(3) . . ?
O1 C21 C24 117.3(3) . . ?
N3 C11 N4 111.9(3) . . ?
N3 C11 H11 124.1 . . ?
N4 C11 H11 124.1 . . ?
N4 C13 H13 126.9 . . ?
C12 C13 N4 106.2(3) . . ?
C12 C13 H13 126.9 . . ?
N3 C12 H12 124.9 . . ?
C13 C12 N3 110.3(3) . . ?
C13 C12 H12 124.9 . . ?
N4 C15 C16 117.5(3) . . ?
C14 C15 N4 120.2(3) . . ?
C14 C15 C16 122.3(3) . . ?
C17 C16 C15 123.7(3) . . ?
C17 C16 C18 119.4(3) . 2_666 ?
C18 C16 C15 116.9(3) 2_666 . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C16 118.9(3) . 2_666 ?
C17 C18 C19 122.2(3) . . ?
C19 C18 C16 118.9(3) . 2_666 ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C14 120.2(3) . 2_666 ?
C14 C20 H20 119.9 2_666 . ?
C15 C14 C20 119.9(3) . 2_666 ?
C15 C14 H14 120.0 . . ?
C20 C14 H14 120.0 2_666 . ?
C24 C25 H25 111.6 . . ?
C26 C25 C24 109.1(3) . . ?
C26 C25 H25 111.6 . . ?
C38 C25 C24 106.5(2) . . ?
C38 C25 H25 111.6 . . ?
C38 C25 C26 106.3(2) . . ?
C31 C26 C25 113.3(3) . . ?
C27 C26 C25 126.6(3) . . ?
C27 C26 C31 120.1(3) . . ?
C26 C31 C32 112.9(3) . . ?
C30 C31 C26 120.1(3) . . ?
C30 C31 C32 127.0(3) . . ?
C31 C30 H30 120.2 . . ?
C31 C30 C29 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C27 C28 H28 119.8 . . ?
C26 C27 C28 119.5(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C23 C32 H32 111.8 . . ?
C31 C32 C23 107.4(2) . . ?
C31 C32 H32 111.8 . . ?
C33 C32 C23 108.2(2) . . ?
C33 C32 C31 105.6(2) . . ?
C33 C32 H32 111.8 . . ?
C38 C33 C32 113.1(3) . . ?
C34 C33 C32 127.0(3) . . ?
C34 C33 C38 119.9(3) . . ?
C33 C38 C25 112.8(3) . . ?
C37 C38 C25 127.0(3) . . ?
C37 C38 C33 120.2(3) . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.6(4) . . ?
C36 C37 H37 120.2 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.6(4) . . ?
C34 C35 H35 119.7 . . ?
C33 C34 C35 119.5(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
N1 C4 N2 112.6(3) . . ?
N1 C4 H4 123.7 . . ?
N2 C4 H4 123.7 . . ?
N2 C2 H2 126.9 . . ?
C1 C2 N2 106.1(3) . . ?
C1 C2 H2 126.9 . . ?
N1 C1 H1 124.5 . . ?
C2 C1 N1 110.9(3) . . ?
C2 C1 H1 124.5 . . ?
C6 C5 N2 120.0(3) . . ?
C3 C5 N2 118.6(3) . . ?
C3 C5 C6 121.4(3) . . ?
C5 C6 C8 117.3(3) . 2_766 ?
C7 C6 C5 124.3(3) . . ?
C7 C6 C8 118.4(3) . 2_766 ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.2(3) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C6 119.4(3) . 2_766 ?
C7 C8 C9 121.4(3) . . ?
C9 C8 C6 119.3(3) . 2_766 ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C3 120.1(3) . 2_766 ?
C3 C10 H10 120.0 2_766 . ?
C5 C3 C10 120.6(3) . 2_766 ?
C5 C3 H3 119.7 . . ?
C10 C3 H3 119.7 2_766 . ?
H7A O7 H7B 141.2 . . ?

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
Co2 O3 C22 O2 1.2(4) . . . . ?
Co2 O3 C22 C23 179.26(19) . . . . ?
Co2 N1 C4 N2 -179.7(2) . . . . ?
Co2 N1 C1 C2 -179.3(3) . . . . ?
Co1 O1 C21 O0AA 160.5(3) . . . . ?
Co1 O1 C21 C24 -19.9(4) . . . . ?
Co1 O2 C22 O3 141.7(3) . . . . ?
Co1 O2 C22 C23 -36.3(4) . . . . ?
Co1 N3 C11 N4 -160.4(2) . . . . ?
Co1 N3 C12 C13 159.2(2) . . . . ?
O3 C22 C23 C24 149.1(3) . . . . ?
O3 C22 C23 C32 25.5(4) . . . . ?
O2 C22 C23 C24 -32.8(4) . . . . ?
O2 C22 C23 C32 -156.4(3) . . . . ?
N4 C13 C12 N3 0.4(4) . . . . ?
N4 C15 C16 C17 1.4(5) . . . . ?
N4 C15 C16 C18 -179.4(3) . . . 2_666 ?
N4 C15 C14 C20 -179.1(3) . . . 2_666 ?
N2 C2 C1 N1 -0.7(6) . . . . ?
N2 C5 C6 C7 -1.3(5) . . . . ?
N2 C5 C6 C8 179.3(3) . . . 2_766 ?
N2 C5 C3 C10 -179.8(3) . . . 2_766 ?
C22 C23 C24 C21 104.2(3) . . . . ?
C22 C23 C24 C25 -130.0(3) . . . . ?
C22 C23 C32 C31 -175.2(2) . . . . ?
C22 C23 C32 C33 71.3(3) . . . . ?
C23 C24 C21 O0AA 117.3(3) . . . . ?
C23 C24 C21 O1 -62.3(3) . . . . ?
C23 C24 C25 C26 -53.5(3) . . . . ?
C23 C24 C25 C38 60.8(3) . . . . ?
C23 C32 C33 C38 58.7(3) . . . . ?
C23 C32 C33 C34 -123.0(3) . . . . ?
C24 C23 C32 C31 59.7(3) . . . . ?
C24 C23 C32 C33 -53.8(3) . . . . ?
C24 C25 C26 C31 59.6(3) . . . . ?
C24 C25 C26 C27 -123.1(3) . . . . ?
C24 C25 C38 C33 -60.9(3) . . . . ?
C24 C25 C38 C37 120.6(3) . . . . ?
C21 C24 C25 C26 70.9(3) . . . . ?
C21 C24 C25 C38 -174.8(2) . . . . ?
C11 N3 C12 C13 -0.4(4) . . . . ?
C11 N4 C13 C12 -0.3(4) . . . . ?
C11 N4 C15 C16 -106.6(4) . . . . ?
C11 N4 C15 C14 72.7(4) . . . . ?
C13 N4 C11 N3 0.0(4) . . . . ?
C13 N4 C15 C16 67.3(4) . . . . ?
C13 N4 C15 C14 -113.4(4) . . . . ?
C12 N3 C11 N4 0.2(4) . . . . ?
C15 N4 C11 N3 175.0(3) . . . . ?
C15 N4 C13 C12 -175.2(3) . . . . ?
C15 C16 C17 C18 -179.8(3) . . . . ?
C16 C15 C14 C20 0.2(5) . . . 2_666 ?
C16 C17 C18 C16 -1.0(5) . . . 2_666 ?
C16 C17 C18 C19 177.4(3) . . . . ?
C16 C18 C19 C20 -0.9(5) 2_666 . . . ?
C17 C18 C19 C20 -179.3(3) . . . . ?
C18 C16 C17 C18 1.1(5) 2_666 . . . ?
C18 C19 C20 C14 -0.7(5) . . . 2_666 ?
C14 C15 C16 C17 -177.9(3) . . . . ?
C14 C15 C16 C18 1.3(5) . . . 2_666 ?
C25 C24 C21 O0AA -5.7(4) . . . . ?
C25 C24 C21 O1 174.6(3) . . . . ?
C25 C26 C31 C30 175.6(3) . . . . ?
C25 C26 C31 C32 -1.3(4) . . . . ?
C25 C26 C27 C28 -176.2(3) . . . . ?
C25 C38 C37 C36 178.7(3) . . . . ?
C26 C25 C38 C33 55.3(3) . . . . ?
C26 C25 C38 C37 -123.2(3) . . . . ?
C26 C31 C30 C29 1.4(5) . . . . ?
C26 C31 C32 C23 -58.6(3) . . . . ?
C26 C31 C32 C33 56.6(3) . . . . ?
C31 C26 C27 C28 1.0(5) . . . . ?
C31 C30 C29 C28 0.0(5) . . . . ?
C31 C32 C33 C38 -56.0(3) . . . . ?
C31 C32 C33 C34 122.3(3) . . . . ?
C30 C31 C32 C23 124.7(3) . . . . ?
C30 C31 C32 C33 -120.0(3) . . . . ?
C30 C29 C28 C27 -1.0(5) . . . . ?
C29 C28 C27 C26 0.5(5) . . . . ?
C27 C26 C31 C30 -1.9(5) . . . . ?
C27 C26 C31 C32 -178.8(3) . . . . ?
C32 C23 C24 C21 -130.2(3) . . . . ?
C32 C23 C24 C25 -4.3(3) . . . . ?
C32 C31 C30 C29 177.8(3) . . . . ?
C32 C33 C38 C25 0.1(4) . . . . ?
C32 C33 C38 C37 178.8(3) . . . . ?
C32 C33 C34 C35 -178.8(3) . . . . ?
C33 C38 C37 C36 0.3(5) . . . . ?
C38 C25 C26 C31 -54.9(3) . . . . ?
C38 C25 C26 C27 122.4(3) . . . . ?
C38 C33 C34 C35 -0.6(5) . . . . ?
C38 C37 C36 C35 -0.7(5) . . . . ?
C37 C36 C35 C34 0.4(6) . . . . ?
C36 C35 C34 C33 0.2(5) . . . . ?
C34 C33 C38 C25 -178.3(3) . . . . ?
C34 C33 C38 C37 0.4(5) . . . . ?
C4 N1 C1 C2 -0.4(5) . . . . ?
C4 N2 C2 C1 1.5(5) . . . . ?
C4 N2 C5 C6 -59.2(5) . . . . ?
C4 N2 C5 C3 121.8(4) . . . . ?
C2 N2 C4 N1 -1.9(4) . . . . ?
C2 N2 C5 C6 126.5(4) . . . . ?
C2 N2 C5 C3 -52.5(5) . . . . ?
C1 N1 C4 N2 1.4(4) . . . . ?
C5 N2 C4 N1 -177.1(3) . . . . ?
C5 N2 C2 C1 176.9(4) . . . . ?
C5 C6 C7 C8 179.7(3) . . . . ?
C6 C5 C3 C10 1.2(5) . . . 2_766 ?
C6 C7 C8 C6 0.8(5) . . . 2_766 ?
C6 C7 C8 C9 -178.5(3) . . . . ?
C6 C8 C9 C10 -0.4(5) 2_766 . . . ?
C7 C8 C9 C10 178.9(3) . . . . ?
C8 C6 C7 C8 -0.8(5) 2_766 . . . ?
C8 C9 C10 C3 1.0(5) . . . 2_766 ?
C3 C5 C6 C7 177.7(3) . . . . ?
C3 C5 C6 C8 -1.8(5) . . . 2_766 ?

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

data_mo_160co_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1887855'
loop_
_audit_author_name
_audit_author_address
'Defang Han'
;China West Nomal Universty
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H40 Co N4 O10'
_chemical_formula_sum            'C56 H40 Co N4 O10'
_chemical_formula_weight         987.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.407(6)
_cell_length_b                   12.528(4)
_cell_length_c                   15.550(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.216(19)
_cell_angle_gamma                90
_cell_volume                     2382(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_min         2.328
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3436
_reflns_number_total             4872
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5a,H5b)
2.b Ternary CH refined with riding coordinates:
 C5(H5), C12(H12)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.03396(14) Uani 1 2 d S T P . .
O1 O 0.59049(13) 0.12785(13) 0.47990(12) 0.0436(4) Uani 1 1 d . . . . .
O2 O 0.85627(18) 0.48621(18) 0.65546(14) 0.0723(6) Uani 1 1 d . . . . .
O3 O 0.80525(15) 0.33838(17) 0.69824(12) 0.0573(5) Uani 1 1 d . . . . .
H3 H 0.7638 0.2884 0.6738 0.086 Uiso 1 1 calc GR . . . .
O4 O 0.68776(16) 0.18842(16) 0.62388(13) 0.0633(6) Uani 1 1 d . . . . .
O5 O 0.43766(14) -0.03067(16) 0.35231(12) 0.0541(5) Uani 1 1 d . . . . .
H5A H 0.4173 0.0282 0.3208 0.081 Uiso 1 1 d GR . . . .
H5B H 0.3817 -0.0728 0.3356 0.081 Uiso 1 1 d GR . . . .
N1 N 0.37513(14) 0.10920(16) 0.48519(14) 0.0378(5) Uani 1 1 d . . . . .
N2 N 0.22925(14) 0.17237(15) 0.49901(14) 0.0380(5) Uani 1 1 d . . . . .
C1 C 0.65026(18) 0.19562(19) 0.53485(17) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.67865(17) 0.29166(18) 0.49153(16) 0.0332(5) Uani 1 1 d . . . . .
C3 C 0.73827(17) 0.37842(19) 0.53217(15) 0.0349(5) Uani 1 1 d . . . . .
C4 C 0.80328(19) 0.4045(2) 0.63336(18) 0.0442(6) Uani 1 1 d . . . . .
C5 C 0.74338(18) 0.4602(2) 0.46118(17) 0.0407(6) Uani 1 1 d . . . . .
H5 H 0.7862 0.5235 0.4917 0.049 Uiso 1 1 calc R . . . .
C6 C 0.79022(19) 0.4014(2) 0.40117(17) 0.0430(6) Uani 1 1 d . . . . .
C7 C 0.73124(19) 0.3097(2) 0.36083(16) 0.0422(6) Uani 1 1 d . . . . .
C8 C 0.7671(2) 0.2419(3) 0.30973(19) 0.0607(8) Uani 1 1 d . . . . .
H8 H 0.7292 0.1793 0.2842 0.073 Uiso 1 1 calc R . . . .
C9 C 0.8611(3) 0.2684(3) 0.2969(2) 0.0799(11) Uani 1 1 d . . . . .
H9 H 0.8862 0.2230 0.2628 0.096 Uiso 1 1 calc R . . . .
C10 C 0.9169(3) 0.3609(3) 0.3342(2) 0.0771(10) Uani 1 1 d . . . . .
H10 H 0.9781 0.3790 0.3234 0.093 Uiso 1 1 calc R . . . .
C11 C 0.8831(2) 0.4270(3) 0.3873(2) 0.0594(8) Uani 1 1 d . . . . .
H11 H 0.9222 0.4886 0.4139 0.071 Uiso 1 1 calc R . . . .
C12 C 0.63180(18) 0.29537(19) 0.38365(16) 0.0369(5) Uani 1 1 d . . . . .
H12 H 0.5891 0.2316 0.3542 0.044 Uiso 1 1 calc R . . . .
C13 C 0.56504(18) 0.39691(19) 0.35517(16) 0.0367(5) Uani 1 1 d . . . . .
C14 C 0.62544(19) 0.48699(19) 0.39727(17) 0.0404(6) Uani 1 1 d . . . . .
C15 C 0.5764(2) 0.5859(2) 0.3810(2) 0.0549(7) Uani 1 1 d . . . . .
H15 H 0.6166 0.6463 0.4097 0.066 Uiso 1 1 calc R . . . .
C16 C 0.4660(2) 0.5946(3) 0.3212(2) 0.0647(8) Uani 1 1 d . . . . .
H16 H 0.4323 0.6612 0.3094 0.078 Uiso 1 1 calc R . . . .
C17 C 0.4068(2) 0.5053(3) 0.2797(2) 0.0604(8) Uani 1 1 d . . . . .
H17 H 0.3332 0.5119 0.2396 0.072 Uiso 1 1 calc R . . . .
C18 C 0.4549(2) 0.4058(2) 0.29650(18) 0.0467(6) Uani 1 1 d . . . . .
H18 H 0.4140 0.3454 0.2688 0.056 Uiso 1 1 calc R . . . .
C19 C 0.31317(19) 0.1037(2) 0.53211(19) 0.0455(6) Uani 1 1 d . . . . .
H19 H 0.3260 0.0575 0.5824 0.055 Uiso 1 1 calc R . . . .
C20 C 0.14040(18) 0.1782(2) 0.52828(17) 0.0395(6) Uani 1 1 d . . . . .
C21 C -0.07141(18) -0.08689(19) 0.48769(17) 0.0382(6) Uani 1 1 d . . . . .
C22 C -0.01483(18) 0.0930(2) 0.54428(17) 0.0393(6) Uani 1 1 d . . . . .
C23 C -0.02914(19) 0.1888(2) 0.58648(18) 0.0438(6) Uani 1 1 d . . . . .
H23 H -0.0853 0.1933 0.6067 0.053 Uiso 1 1 calc R . . . .
C24 C 0.0370(2) 0.2733(2) 0.59777(19) 0.0501(7) Uani 1 1 d . . . . .
H24 H 0.0254 0.3358 0.6246 0.060 Uiso 1 1 calc R . . . .
C25 C 0.1246(2) 0.2673(2) 0.56893(19) 0.0474(6) Uani 1 1 d . . . . .
H25 H 0.1711 0.3254 0.5782 0.057 Uiso 1 1 calc R . . . .
C26 C -0.08311(18) 0.0059(2) 0.53152(18) 0.0423(6) Uani 1 1 d . . . . .
H26 H -0.1384 0.0097 0.5529 0.051 Uiso 1 1 calc R . . . .
C27 C 0.23912(19) 0.2265(2) 0.42635(17) 0.0440(6) Uani 1 1 d . . . . .
H27 H 0.1931 0.2797 0.3894 0.053 Uiso 1 1 calc R . . . .
C28 C 0.3288(2) 0.1871(2) 0.41934(18) 0.0465(6) Uani 1 1 d . . . . .
H28 H 0.3555 0.2097 0.3758 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.1086(16) . ?
Co1 O1 2.1086(16) 3_656 ?
Co1 O5 2.132(2) 3_656 ?
Co1 O5 2.132(2) . ?
Co1 N1 2.1002(19) 3_656 ?
Co1 N1 2.1002(19) . ?
O1 C1 1.237(3) . ?
O2 C4 1.213(3) . ?
O3 H3 0.8200 . ?
O3 C4 1.297(3) . ?
O4 C1 1.268(3) . ?
O5 H5A 0.8659 . ?
O5 H5B 0.8655 . ?
N1 C19 1.313(3) . ?
N1 C28 1.366(3) . ?
N2 C19 1.340(3) . ?
N2 C20 1.441(3) . ?
N2 C27 1.370(3) . ?
C1 C2 1.502(3) . ?
C2 C3 1.344(3) . ?
C2 C12 1.532(3) . ?
C3 C4 1.489(3) . ?
C3 C5 1.528(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.513(4) . ?
C5 C14 1.520(3) . ?
C6 C7 1.389(3) . ?
C6 C11 1.385(3) . ?
C7 C8 1.378(4) . ?
C7 C12 1.525(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.371(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9800 . ?
C12 C13 1.513(3) . ?
C13 C14 1.387(3) . ?
C13 C18 1.385(3) . ?
C14 C15 1.377(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.427(3) 3_556 ?
C20 C25 1.343(3) . ?
C21 C20 1.427(3) 3_556 ?
C21 C22 1.436(3) 3_556 ?
C21 C26 1.389(3) . ?
C22 C21 1.436(3) 3_556 ?
C22 C23 1.418(3) . ?
C22 C26 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.345(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.420(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.344(3) . ?
C28 H28 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 O1 180.0 . 3_656 ?
O1 Co1 O5 91.58(7) . 3_656 ?
O1 Co1 O5 88.42(7) . . ?
O1 Co1 O5 91.58(7) 3_656 . ?
O1 Co1 O5 88.42(7) 3_656 3_656 ?
O5 Co1 O5 180.0 . 3_656 ?
N1 Co1 O1 88.29(8) 3_656 3_656 ?
N1 Co1 O1 91.71(8) 3_656 . ?
N1 Co1 O1 88.29(8) . . ?
N1 Co1 O1 91.71(7) . 3_656 ?
N1 Co1 O5 93.25(8) 3_656 3_656 ?
N1 Co1 O5 86.75(8) 3_656 . ?
N1 Co1 O5 93.24(8) . . ?
N1 Co1 O5 86.76(8) . 3_656 ?
N1 Co1 N1 180.0 . 3_656 ?
C1 O1 Co1 131.90(16) . . ?
C4 O3 H3 109.5 . . ?
Co1 O5 H5A 110.5 . . ?
Co1 O5 H5B 110.0 . . ?
H5A O5 H5B 108.4 . . ?
C19 N1 Co1 124.20(16) . . ?
C19 N1 C28 104.9(2) . . ?
C28 N1 Co1 130.16(16) . . ?
C19 N2 C20 125.7(2) . . ?
C19 N2 C27 106.54(19) . . ?
C27 N2 C20 127.42(19) . . ?
O1 C1 O4 124.0(2) . . ?
O1 C1 C2 116.8(2) . . ?
O4 C1 C2 119.1(2) . . ?
C1 C2 C12 116.74(19) . . ?
C3 C2 C1 130.4(2) . . ?
C3 C2 C12 112.84(19) . . ?
C2 C3 C4 130.7(2) . . ?
C2 C3 C5 113.4(2) . . ?
C4 C3 C5 115.9(2) . . ?
O2 C4 O3 119.7(2) . . ?
O2 C4 C3 120.4(2) . . ?
O3 C4 C3 119.9(2) . . ?
C3 C5 H5 112.6 . . ?
C6 C5 C3 105.8(2) . . ?
C6 C5 H5 112.6 . . ?
C6 C5 C14 106.7(2) . . ?
C14 C5 C3 106.11(18) . . ?
C14 C5 H5 112.6 . . ?
C7 C6 C5 112.2(2) . . ?
C11 C6 C5 127.6(3) . . ?
C11 C6 C7 120.2(3) . . ?
C6 C7 C12 112.5(2) . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 C12 127.4(2) . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.0(3) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C2 C12 H12 112.7 . . ?
C7 C12 C2 104.69(17) . . ?
C7 C12 H12 112.7 . . ?
C13 C12 C2 105.88(18) . . ?
C13 C12 C7 107.54(19) . . ?
C13 C12 H12 112.7 . . ?
C14 C13 C12 112.6(2) . . ?
C18 C13 C12 127.1(2) . . ?
C18 C13 C14 120.3(2) . . ?
C13 C14 C5 112.2(2) . . ?
C15 C14 C5 127.5(2) . . ?
C15 C14 C13 120.2(2) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.1(2) . . ?
C17 C18 H18 120.4 . . ?
N1 C19 N2 112.0(2) . . ?
N1 C19 H19 124.0 . . ?
N2 C19 H19 124.0 . . ?
C21 C20 N2 117.8(2) 3_556 . ?
C25 C20 N2 120.1(2) . . ?
C25 C20 C21 122.2(2) . 3_556 ?
C20 C21 C22 117.0(2) 3_556 3_556 ?
C26 C21 C20 124.1(2) . 3_556 ?
C26 C21 C22 118.9(2) . 3_556 ?
C23 C22 C21 119.1(2) . 3_556 ?
C26 C22 C21 119.2(2) . 3_556 ?
C26 C22 C23 121.7(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 120.2(2) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C21 C26 H26 119.0 . . ?
C22 C26 C21 121.9(2) . . ?
C22 C26 H26 119.0 . . ?
N2 C27 H27 126.9 . . ?
C28 C27 N2 106.1(2) . . ?
C28 C27 H27 126.9 . . ?
N1 C28 H28 124.8 . . ?
C27 C28 N1 110.4(2) . . ?
C27 C28 H28 124.8 . . ?

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
Co1 O1 C1 O4 15.2(4) . . . . ?
Co1 O1 C1 C2 -164.65(14) . . . . ?
Co1 N1 C19 N2 -170.12(16) . . . . ?
Co1 N1 C28 C27 169.48(18) . . . . ?
O1 C1 C2 C3 178.0(2) . . . . ?
O1 C1 C2 C12 -0.7(3) . . . . ?
O4 C1 C2 C3 -1.9(4) . . . . ?
O4 C1 C2 C12 179.4(2) . . . . ?
N2 C20 C25 C24 179.9(2) . . . . ?
N2 C27 C28 N1 0.4(3) . . . . ?
C1 C2 C3 C4 5.6(4) . . . . ?
C1 C2 C3 C5 -177.8(2) . . . . ?
C1 C2 C12 C7 -124.7(2) . . . . ?
C1 C2 C12 C13 121.8(2) . . . . ?
C2 C3 C4 O2 176.4(3) . . . . ?
C2 C3 C4 O3 -2.1(4) . . . . ?
C2 C3 C5 C6 -57.5(2) . . . . ?
C2 C3 C5 C14 55.7(3) . . . . ?
C2 C12 C13 C14 56.1(2) . . . . ?
C2 C12 C13 C18 -122.0(2) . . . . ?
C3 C2 C12 C7 56.4(3) . . . . ?
C3 C2 C12 C13 -57.0(2) . . . . ?
C3 C5 C6 C7 54.6(3) . . . . ?
C3 C5 C6 C11 -122.6(3) . . . . ?
C3 C5 C14 C13 -55.8(3) . . . . ?
C3 C5 C14 C15 122.3(3) . . . . ?
C4 C3 C5 C6 119.7(2) . . . . ?
C4 C3 C5 C14 -127.2(2) . . . . ?
C5 C3 C4 O2 -0.1(3) . . . . ?
C5 C3 C4 O3 -178.6(2) . . . . ?
C5 C6 C7 C8 -175.0(2) . . . . ?
C5 C6 C7 C12 2.8(3) . . . . ?
C5 C6 C11 C10 176.5(3) . . . . ?
C5 C14 C15 C16 -178.6(3) . . . . ?
C6 C5 C14 C13 56.7(3) . . . . ?
C6 C5 C14 C15 -125.2(3) . . . . ?
C6 C7 C8 C9 -1.9(4) . . . . ?
C6 C7 C12 C2 -58.4(3) . . . . ?
C6 C7 C12 C13 53.9(2) . . . . ?
C7 C6 C11 C10 -0.5(4) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C7 C12 C13 C14 -55.4(3) . . . . ?
C7 C12 C13 C18 126.5(2) . . . . ?
C8 C7 C12 C2 119.2(3) . . . . ?
C8 C7 C12 C13 -128.5(3) . . . . ?
C8 C9 C10 C11 2.2(5) . . . . ?
C9 C10 C11 C6 -1.8(5) . . . . ?
C11 C6 C7 C8 2.4(4) . . . . ?
C11 C6 C7 C12 -179.8(2) . . . . ?
C12 C2 C3 C4 -175.7(2) . . . . ?
C12 C2 C3 C5 0.9(3) . . . . ?
C12 C7 C8 C9 -179.4(3) . . . . ?
C12 C13 C14 C5 0.1(3) . . . . ?
C12 C13 C14 C15 -178.2(2) . . . . ?
C12 C13 C18 C17 178.7(2) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C5 C6 C7 -58.1(3) . . . . ?
C14 C5 C6 C11 124.7(3) . . . . ?
C14 C13 C18 C17 0.8(4) . . . . ?
C14 C15 C16 C17 0.5(5) . . . . ?
C15 C16 C17 C18 0.3(5) . . . . ?
C16 C17 C18 C13 -0.9(4) . . . . ?
C18 C13 C14 C5 178.2(2) . . . . ?
C18 C13 C14 C15 0.0(4) . . . . ?
C19 N1 C28 C27 -0.8(3) . . . . ?
C19 N2 C20 C21 -62.0(3) . . . 3_556 ?
C19 N2 C20 C25 118.1(3) . . . . ?
C19 N2 C27 C28 0.1(3) . . . . ?
C20 N2 C19 N1 173.0(2) . . . . ?
C20 N2 C27 C28 -173.4(2) . . . . ?
C20 C21 C26 C22 -179.1(2) 3_556 . . . ?
C21 C20 C25 C24 0.1(4) 3_556 . . . ?
C21 C22 C23 C24 -0.6(4) 3_556 . . . ?
C21 C22 C26 C21 -0.7(4) 3_556 . . . ?
C22 C21 C26 C22 0.7(4) 3_556 . . . ?
C22 C23 C24 C25 -1.2(4) . . . . ?
C23 C22 C26 C21 178.0(2) . . . . ?
C23 C24 C25 C20 1.5(4) . . . . ?
C26 C22 C23 C24 -179.4(2) . . . . ?
C27 N2 C19 N1 -0.7(3) . . . . ?
C27 N2 C20 C21 110.4(3) . . . 3_556 ?
C27 N2 C20 C25 -69.5(3) . . . . ?
C28 N1 C19 N2 0.9(3) . . . . ?

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

data_mo_co140_0ma-auto
_database_code_depnum_ccdc_archive 'CCDC 1887854'
loop_
_audit_author_name
_audit_author_address
'Defang Han'
;China West Nomal Universty
China
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-10-15 downloaded from the CCDC.
;
_audit_creation_date             2019-04-08
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C152 H100 Co2 N16 O16), 2(C2 H3 N)'
_chemical_formula_sum            'C80 H56 Co N10 O8'
_chemical_formula_weight         1344.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1122(9)
_cell_length_b                   27.0471(18)
_cell_length_c                   9.1595(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.227(2)
_cell_angle_gamma                90
_cell_volume                     3320.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            maroon
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1394
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            80396
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.169
_diffrn_reflns_theta_min         2.459
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5696
_reflns_number_total             7367
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.029
_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)+(0.0403P)²+1.8005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1035
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.0000 0.5000 0.0000 0.02742(9) Uani 1 2 d S T P . .
O1 O 0.13022(9) 0.46147(5) 0.12694(15) 0.0394(3) Uani 1 1 d . . . . .
O2 O 0.13157(13) 0.45821(7) 0.36831(19) 0.0712(5) Uani 1 1 d . . . . .
O3 O 0.21587(12) 0.41105(6) 0.59780(18) 0.0541(4) Uani 1 1 d . . . . .
H2 H 0.182(2) 0.4305(10) 0.508(3) 0.081 Uiso 1 1 d R . . . .
O4 O 0.34186(13) 0.35988(7) 0.66909(18) 0.0664(5) Uani 1 1 d . . . . .
N1 N 0.08447(11) 0.52767(5) -0.14007(18) 0.0344(3) Uani 1 1 d . . . . .
N2 N 0.14333(12) 0.58465(5) -0.26065(18) 0.0368(4) Uani 1 1 d . . . . .
N3 N 0.03348(12) 0.85933(5) -0.27106(19) 0.0395(4) Uani 1 1 d . . . . .
N4 N 0.03858(11) 0.93469(5) -0.35979(17) 0.0344(3) Uani 1 1 d . . . . .
N5 N 0.6690(4) 0.3518(2) 0.8390(8) 0.217(3) Uani 1 1 d . . . . .
C1 C 0.16794(14) 0.44843(7) 0.2629(2) 0.0355(4) Uani 1 1 d . . . . .
C2 C 0.26680(13) 0.42222(6) 0.3019(2) 0.0304(4) Uani 1 1 d . . . . .
C3 C 0.31893(13) 0.39975(6) 0.4333(2) 0.0304(4) Uani 1 1 d . . . . .
C4 C 0.41950(13) 0.37942(7) 0.4296(2) 0.0342(4) Uani 1 1 d . . . . .
H4 H 0.4577 0.3636 0.5264 0.041 Uiso 1 1 calc R . . . .
C5 C 0.47456(13) 0.42265(7) 0.3866(2) 0.0370(4) Uani 1 1 d . . . . .
C6 C 0.42026(14) 0.44488(7) 0.2489(2) 0.0386(4) Uani 1 1 d . . . . .
C7 C 0.45988(19) 0.48393(8) 0.1906(3) 0.0539(6) Uani 1 1 d . . . . .
H7 H 0.4238 0.4987 0.0983 0.065 Uiso 1 1 calc R . . . .
C8 C 0.5547(2) 0.50088(9) 0.2723(4) 0.0673(8) Uani 1 1 d . . . . .
H8 H 0.5825 0.5270 0.2337 0.081 Uiso 1 1 calc R . . . .
C9 C 0.60762(18) 0.47938(9) 0.4091(4) 0.0625(7) Uani 1 1 d . . . . .
H9 H 0.6707 0.4913 0.4626 0.075 Uiso 1 1 calc R . . . .
C10 C 0.56833(15) 0.44008(8) 0.4687(3) 0.0488(5) Uani 1 1 d . . . . .
H10 H 0.6042 0.4258 0.5619 0.059 Uiso 1 1 calc R . . . .
C11 C 0.31861(14) 0.42096(7) 0.1777(2) 0.0359(4) Uani 1 1 d . . . . .
H11 H 0.2794 0.4369 0.0818 0.043 Uiso 1 1 calc R . . . .
C12 C 0.33939(13) 0.36656(7) 0.1564(2) 0.0364(4) Uani 1 1 d . . . . .
C13 C 0.30939(16) 0.34015(9) 0.0211(3) 0.0501(5) Uani 1 1 d . . . . .
H13 H 0.2727 0.3552 -0.0704 0.060 Uiso 1 1 calc R . . . .
C14 C 0.33514(18) 0.29035(10) 0.0244(3) 0.0619(7) Uani 1 1 d . . . . .
H14 H 0.3146 0.2719 -0.0657 0.074 Uiso 1 1 calc R . . . .
C15 C 0.39049(19) 0.26818(8) 0.1587(3) 0.0598(7) Uani 1 1 d . . . . .
H15 H 0.4075 0.2350 0.1586 0.072 Uiso 1 1 calc R . . . .
C16 C 0.42143(15) 0.29503(7) 0.2951(3) 0.0459(5) Uani 1 1 d . . . . .
H16 H 0.4594 0.2801 0.3860 0.055 Uiso 1 1 calc R . . . .
C17 C 0.39487(13) 0.34411(7) 0.2933(2) 0.0348(4) Uani 1 1 d . . . . .
C18 C 0.29237(15) 0.38894(7) 0.5766(2) 0.0380(4) Uani 1 1 d . . . . .
C19 C 0.11711(14) 0.57314(6) -0.1349(2) 0.0351(4) Uani 1 1 d . . . . .
H19 H 0.1217 0.5949 -0.0544 0.042 Uiso 1 1 calc R . . . .
C20 C 0.18180(14) 0.63091(7) -0.2923(2) 0.0362(4) Uani 1 1 d . . . . .
C21 C 0.12831(14) 0.67542(6) -0.2880(2) 0.0345(4) Uani 1 1 d . . . . .
C22 C 0.03941(14) 0.67778(7) -0.2523(2) 0.0389(4) Uani 1 1 d . . . . .
H22 H 0.0088 0.6485 -0.2383 0.047 Uiso 1 1 calc R . . . .
C23 C -0.00503(14) 0.72268(7) -0.2369(2) 0.0379(4) Uani 1 1 d . . . . .
C24 C 0.03914(14) 0.76785(7) -0.2658(2) 0.0366(4) Uani 1 1 d . . . . .
C25 C -0.00738(15) 0.81297(7) -0.2426(2) 0.0404(4) Uani 1 1 d . . . . .
C26 C -0.08844(17) 0.81334(8) -0.1942(3) 0.0504(5) Uani 1 1 d . . . . .
H26 H -0.1157 0.8433 -0.1774 0.060 Uiso 1 1 calc R . . . .
C27 C -0.13222(17) 0.76838(8) -0.1689(3) 0.0553(6) Uani 1 1 d . . . . .
H27 H -0.1887 0.7690 -0.1371 0.066 Uiso 1 1 calc R . . . .
C28 C -0.09247(16) 0.72473(8) -0.1906(3) 0.0496(5) Uani 1 1 d . . . . .
H28 H -0.1226 0.6955 -0.1752 0.059 Uiso 1 1 calc R . . . .
C29 C -0.01763(14) 0.89586(6) -0.3629(2) 0.0368(4) Uani 1 1 d . . . . .
H29 H -0.0846 0.8937 -0.4212 0.044 Uiso 1 1 calc R . . . .
C30 C 0.13090(15) 0.92259(7) -0.2611(2) 0.0406(4) Uani 1 1 d . . . . .
H30 H 0.1865 0.9431 -0.2359 0.049 Uiso 1 1 calc R . . . .
C31 C 0.12893(16) 0.87657(7) -0.2061(2) 0.0468(5) Uani 1 1 d . . . . .
H31 H 0.1818 0.8598 -0.1375 0.056 Uiso 1 1 calc R . . . .
C32 C 0.12382(15) 0.76542(7) -0.3128(2) 0.0396(4) Uani 1 1 d . . . . .
H32 H 0.1498 0.7945 -0.3390 0.048 Uiso 1 1 calc R . . . .
C33 C 0.17051(14) 0.72078(7) -0.3216(2) 0.0376(4) Uani 1 1 d . . . . .
C34 C 0.25983(16) 0.71905(8) -0.3626(3) 0.0475(5) Uani 1 1 d . . . . .
H34 H 0.2860 0.7482 -0.3881 0.057 Uiso 1 1 calc R . . . .
C35 C 0.30712(16) 0.67576(8) -0.3650(3) 0.0507(5) Uani 1 1 d . . . . .
H35 H 0.3656 0.6754 -0.3914 0.061 Uiso 1 1 calc R . . . .
C36 C 0.26822(15) 0.63115(8) -0.3277(2) 0.0443(5) Uani 1 1 d . . . . .
H36 H 0.3021 0.6016 -0.3274 0.053 Uiso 1 1 calc R . . . .
C37 C 0.12704(16) 0.54299(7) -0.3513(3) 0.0456(5) Uani 1 1 d . . . . .
H37 H 0.1385 0.5393 -0.4453 0.055 Uiso 1 1 calc R . . . .
C38 C 0.09115(17) 0.50868(7) -0.2762(3) 0.0471(5) Uani 1 1 d . . . . .
H38 H 0.0733 0.4767 -0.3112 0.056 Uiso 1 1 calc R . . . .
C39 C 0.6120(3) 0.35829(16) 0.8968(6) 0.1124(13) Uani 1 1 d . . . . .
C40 C 0.5390(3) 0.3658(2) 0.9701(5) 0.144(2) Uani 1 1 d . . . . .
H40A H 0.5317 0.3363 1.0236 0.216 Uiso 1 1 calc GR . . . .
H40B H 0.4765 0.3738 0.8946 0.216 Uiso 1 1 calc GR . . . .
H40C H 0.5590 0.3926 1.0420 0.216 Uiso 1 1 calc GR . . . .


_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 2.1162(12) 3_565 ?
Co1 O1 2.1162(12) . ?
Co1 N1 2.1410(15) 3_565 ?
Co1 N1 2.1409(15) . ?
Co1 N4 2.1513(15) 2_544 ?
Co1 N4 2.1513(15) 4_576 ?
O1 C1 1.243(2) . ?
O2 H2 1.46(3) . ?
O2 C1 1.255(2) . ?
O3 H2 0.97(3) . ?
O3 C18 1.301(2) . ?
O4 C18 1.205(2) . ?
N1 C19 1.309(2) . ?
N1 C38 1.379(3) . ?
N2 C19 1.352(2) . ?
N2 C20 1.429(2) . ?
N2 C37 1.376(2) . ?
N3 C25 1.438(2) . ?
N3 C29 1.351(2) . ?
N3 C31 1.373(3) . ?
N4 Co1 2.1514(15) 2_554 ?
N4 C29 1.311(2) . ?
N4 C30 1.373(2) . ?
N5 C39 1.106(5) . ?
C1 C2 1.505(2) . ?
C2 C3 1.343(2) . ?
C2 C11 1.533(2) . ?
C3 C4 1.532(2) . ?
C3 C18 1.503(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.522(3) . ?
C4 C17 1.523(3) . ?
C5 C6 1.391(3) . ?
C5 C10 1.384(3) . ?
C6 C7 1.378(3) . ?
C6 C11 1.522(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9800 . ?
C11 C12 1.525(3) . ?
C12 C13 1.377(3) . ?
C12 C17 1.392(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.428(3) . ?
C20 C36 1.356(3) . ?
C21 C22 1.393(3) . ?
C21 C33 1.439(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(3) . ?
C23 C24 1.433(3) . ?
C23 C28 1.426(3) . ?
C24 C25 1.433(3) . ?
C24 C32 1.393(3) . ?
C25 C26 1.350(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.416(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.348(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.346(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.390(3) . ?
C33 C34 1.424(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.351(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.411(3) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.345(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.409(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 180.0 3_565 . ?
O1 Co1 N1 87.18(5) 3_565 3_565 ?
O1 Co1 N1 92.82(5) 3_565 . ?
O1 Co1 N1 92.82(5) . 3_565 ?
O1 Co1 N1 87.18(5) . . ?
O1 Co1 N4 93.57(5) . 4_576 ?
O1 Co1 N4 86.43(5) . 2_544 ?
O1 Co1 N4 93.56(5) 3_565 2_544 ?
O1 Co1 N4 86.44(5) 3_565 4_576 ?
N1 Co1 N1 180.00(6) . 3_565 ?
N1 Co1 N4 90.78(6) . 2_544 ?
N1 Co1 N4 89.22(6) . 4_576 ?
N1 Co1 N4 89.22(6) 3_565 2_544 ?
N1 Co1 N4 90.78(6) 3_565 4_576 ?
N4 Co1 N4 180.00(4) 4_576 2_544 ?
C1 O1 Co1 135.77(12) . . ?
C1 O2 H2 111.2(11) . . ?
C18 O3 H2 109.6(16) . . ?
C19 N1 Co1 124.22(12) . . ?
C19 N1 C38 105.06(16) . . ?
C38 N1 Co1 128.32(13) . . ?
C19 N2 C20 126.66(16) . . ?
C19 N2 C37 106.69(15) . . ?
C37 N2 C20 126.65(16) . . ?
C29 N3 C25 125.78(17) . . ?
C29 N3 C31 106.39(16) . . ?
C31 N3 C25 127.75(16) . . ?
C29 N4 Co1 127.33(13) . 2_554 ?
C29 N4 C30 105.45(15) . . ?
C30 N4 Co1 126.85(13) . 2_554 ?
O1 C1 O2 124.13(17) . . ?
O1 C1 C2 116.48(16) . . ?
O2 C1 C2 119.27(17) . . ?
C1 C2 C11 117.17(15) . . ?
C3 C2 C1 129.24(16) . . ?
C3 C2 C11 113.57(15) . . ?
C2 C3 C4 113.21(15) . . ?
C2 C3 C18 130.87(16) . . ?
C18 C3 C4 115.80(15) . . ?
C3 C4 H4 112.8 . . ?
C5 C4 C3 106.33(14) . . ?
C5 C4 H4 112.8 . . ?
C5 C4 C17 105.90(15) . . ?
C17 C4 C3 105.52(14) . . ?
C17 C4 H4 112.8 . . ?
C6 C5 C4 112.67(16) . . ?
C10 C5 C4 126.85(19) . . ?
C10 C5 C6 120.48(19) . . ?
C5 C6 C11 112.50(16) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 C11 127.0(2) . . ?
C6 C7 H7 120.5 . . ?
C6 C7 C8 118.9(2) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C9 118.6(2) . . ?
C5 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C2 C11 H11 112.9 . . ?
C6 C11 C2 106.10(15) . . ?
C6 C11 H11 112.9 . . ?
C6 C11 C12 105.78(15) . . ?
C12 C11 C2 105.76(14) . . ?
C12 C11 H11 112.9 . . ?
C13 C12 C11 126.74(19) . . ?
C13 C12 C17 120.79(19) . . ?
C17 C12 C11 112.47(16) . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.5(2) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 118.9(2) . . ?
C17 C16 H16 120.5 . . ?
C12 C17 C4 112.60(16) . . ?
C16 C17 C4 127.05(18) . . ?
C16 C17 C12 120.35(19) . . ?
O3 C18 C3 119.10(17) . . ?
O4 C18 O3 121.37(18) . . ?
O4 C18 C3 119.52(17) . . ?
N1 C19 N2 111.88(16) . . ?
N1 C19 H19 124.1 . . ?
N2 C19 H19 124.1 . . ?
C21 C20 N2 119.65(16) . . ?
C36 C20 N2 118.66(17) . . ?
C36 C20 C21 121.68(17) . . ?
C20 C21 C33 117.07(16) . . ?
C22 C21 C20 124.59(16) . . ?
C22 C21 C33 118.34(17) . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.02(17) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 119.23(17) . . ?
C22 C23 C28 121.51(17) . . ?
C28 C23 C24 119.25(17) . . ?
C25 C24 C23 116.91(17) . . ?
C32 C24 C23 118.80(17) . . ?
C32 C24 C25 124.29(17) . . ?
C24 C25 N3 119.18(17) . . ?
C26 C25 N3 118.82(18) . . ?
C26 C25 C24 122.00(18) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.36(19) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.34(19) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.10(19) . . ?
C27 C28 H28 119.4 . . ?
N3 C29 H29 124.1 . . ?
N4 C29 N3 111.77(17) . . ?
N4 C29 H29 124.1 . . ?
N4 C30 H30 125.0 . . ?
C31 C30 N4 109.90(18) . . ?
C31 C30 H30 125.0 . . ?
N3 C31 H31 126.8 . . ?
C30 C31 N3 106.50(17) . . ?
C30 C31 H31 126.8 . . ?
C24 C32 H32 119.1 . . ?
C33 C32 C24 121.82(17) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C21 119.52(17) . . ?
C32 C33 C34 121.24(17) . . ?
C34 C33 C21 119.23(17) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.01(18) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.36(19) . . ?
C36 C35 H35 119.8 . . ?
C20 C36 C35 120.59(19) . . ?
C20 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
N2 C37 H37 127.0 . . ?
C38 C37 N2 105.97(17) . . ?
C38 C37 H37 127.0 . . ?
N1 C38 H38 124.8 . . ?
C37 C38 N1 110.40(17) . . ?
C37 C38 H38 124.8 . . ?
N5 C39 C40 179.1(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 -2.2(3) . . . . ?
Co1 O1 C1 C2 -178.06(12) . . . . ?
Co1 N1 C19 N2 -162.98(12) . . . . ?
Co1 N1 C38 C37 162.38(15) . . . . ?
Co1 N4 C29 N3 173.39(12) 2_554 . . . ?
Co1 N4 C30 C31 -173.30(14) 2_554 . . . ?
O1 C1 C2 C3 -172.31(18) . . . . ?
O1 C1 C2 C11 8.9(2) . . . . ?
O2 C1 C2 C3 11.6(3) . . . . ?
O2 C1 C2 C11 -167.22(19) . . . . ?
N2 C20 C21 C22 0.9(3) . . . . ?
N2 C20 C21 C33 -179.70(17) . . . . ?
N2 C20 C36 C35 177.78(19) . . . . ?
N2 C37 C38 N1 -0.1(3) . . . . ?
N3 C25 C26 C27 178.3(2) . . . . ?
N4 C30 C31 N3 -0.1(2) . . . . ?
C1 C2 C3 C4 -177.20(17) . . . . ?
C1 C2 C3 C18 6.9(3) . . . . ?
C1 C2 C11 C6 122.10(17) . . . . ?
C1 C2 C11 C12 -125.85(17) . . . . ?
C2 C3 C4 C5 54.8(2) . . . . ?
C2 C3 C4 C17 -57.4(2) . . . . ?
C2 C3 C18 O3 -14.3(3) . . . . ?
C2 C3 C18 O4 165.3(2) . . . . ?
C2 C11 C12 C13 124.1(2) . . . . ?
C2 C11 C12 C17 -55.98(19) . . . . ?
C3 C2 C11 C6 -56.9(2) . . . . ?
C3 C2 C11 C12 55.2(2) . . . . ?
C3 C4 C5 C6 -56.0(2) . . . . ?
C3 C4 C5 C10 124.21(19) . . . . ?
C3 C4 C17 C12 55.53(19) . . . . ?
C3 C4 C17 C16 -124.39(19) . . . . ?
C4 C3 C18 O3 169.86(17) . . . . ?
C4 C3 C18 O4 -10.5(3) . . . . ?
C4 C5 C6 C7 -178.45(17) . . . . ?
C4 C5 C6 C11 1.2(2) . . . . ?
C4 C5 C10 C9 178.37(18) . . . . ?
C5 C4 C17 C12 -56.96(19) . . . . ?
C5 C4 C17 C16 123.12(19) . . . . ?
C5 C6 C7 C8 -0.4(3) . . . . ?
C5 C6 C11 C2 54.61(19) . . . . ?
C5 C6 C11 C12 -57.43(19) . . . . ?
C6 C5 C10 C9 -1.4(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C6 C11 C12 C13 -123.6(2) . . . . ?
C6 C11 C12 C17 56.30(19) . . . . ?
C7 C6 C11 C2 -125.8(2) . . . . ?
C7 C6 C11 C12 122.2(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 C5 0.5(3) . . . . ?
C10 C5 C6 C7 1.3(3) . . . . ?
C10 C5 C6 C11 -179.06(16) . . . . ?
C11 C2 C3 C4 1.6(2) . . . . ?
C11 C2 C3 C18 -174.26(18) . . . . ?
C11 C6 C7 C8 -179.92(19) . . . . ?
C11 C12 C13 C14 -179.66(19) . . . . ?
C11 C12 C17 C4 0.7(2) . . . . ?
C11 C12 C17 C16 -179.34(16) . . . . ?
C12 C13 C14 C15 -1.0(3) . . . . ?
C13 C12 C17 C4 -179.38(17) . . . . ?
C13 C12 C17 C16 0.5(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 C4 178.87(18) . . . . ?
C15 C16 C17 C12 -1.0(3) . . . . ?
C17 C4 C5 C6 55.89(19) . . . . ?
C17 C4 C5 C10 -123.87(19) . . . . ?
C17 C12 C13 C14 0.5(3) . . . . ?
C18 C3 C4 C5 -128.68(17) . . . . ?
C18 C3 C4 C17 119.14(17) . . . . ?
C19 N1 C38 C37 -0.4(2) . . . . ?
C19 N2 C20 C21 -53.7(3) . . . . ?
C19 N2 C20 C36 127.1(2) . . . . ?
C19 N2 C37 C38 0.5(2) . . . . ?
C20 N2 C19 N1 -179.97(17) . . . . ?
C20 N2 C37 C38 179.70(19) . . . . ?
C20 C21 C22 C23 174.36(19) . . . . ?
C20 C21 C33 C32 -177.32(18) . . . . ?
C20 C21 C33 C34 2.3(3) . . . . ?
C21 C20 C36 C35 -1.4(3) . . . . ?
C21 C22 C23 C24 3.1(3) . . . . ?
C21 C22 C23 C28 -175.9(2) . . . . ?
C21 C33 C34 C35 -2.4(3) . . . . ?
C22 C21 C33 C32 2.1(3) . . . . ?
C22 C21 C33 C34 -178.25(19) . . . . ?
C22 C23 C24 C25 -177.67(18) . . . . ?
C22 C23 C24 C32 1.8(3) . . . . ?
C22 C23 C28 C27 176.8(2) . . . . ?
C23 C24 C25 N3 -179.53(18) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C23 C24 C32 C33 -4.7(3) . . . . ?
C24 C23 C28 C27 -2.2(3) . . . . ?
C24 C25 C26 C27 -1.9(3) . . . . ?
C24 C32 C33 C21 2.8(3) . . . . ?
C24 C32 C33 C34 -176.9(2) . . . . ?
C25 N3 C29 N4 176.69(17) . . . . ?
C25 N3 C31 C30 -176.62(19) . . . . ?
C25 C24 C32 C33 174.73(19) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C26 C27 C28 C23 1.0(4) . . . . ?
C28 C23 C24 C25 1.3(3) . . . . ?
C28 C23 C24 C32 -179.2(2) . . . . ?
C29 N3 C25 C24 126.9(2) . . . . ?
C29 N3 C25 C26 -53.2(3) . . . . ?
C29 N3 C31 C30 0.2(2) . . . . ?
C29 N4 C30 C31 0.0(2) . . . . ?
C30 N4 C29 N3 0.1(2) . . . . ?
C31 N3 C25 C24 -56.8(3) . . . . ?
C31 N3 C25 C26 123.0(2) . . . . ?
C31 N3 C29 N4 -0.2(2) . . . . ?
C32 C24 C25 N3 1.0(3) . . . . ?
C32 C24 C25 C26 -178.8(2) . . . . ?
C32 C33 C34 C35 177.3(2) . . . . ?
C33 C21 C22 C23 -5.0(3) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C34 C35 C36 C20 1.5(4) . . . . ?
C36 C20 C21 C22 -179.9(2) . . . . ?
C36 C20 C21 C33 -0.5(3) . . . . ?
C37 N2 C19 N1 -0.7(2) . . . . ?
C37 N2 C20 C21 127.2(2) . . . . ?
C37 N2 C20 C36 -52.0(3) . . . . ?
C38 N1 C19 N2 0.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
