# 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_Complex_3b
_database_code_depnum_ccdc_archive 'CCDC 2060372'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University
China
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.2
(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         'C64 H80 Cl4 Co2 Li2 N4 O2'
_chemical_formula_sum            'C64 H80 Cl4 Co2 Li2 N4 O2'
_chemical_formula_weight         1210.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   10.7411(7)
_cell_length_b                   11.4789(7)
_cell_length_c                   13.3274(8)
_cell_angle_alpha                80.2670(10)
_cell_angle_beta                 77.5960(10)
_cell_angle_gamma                88.4920(10)
_cell_volume                     1581.67(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4166
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.738
_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            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0141
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8499
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.800
_diffrn_ambient_temperature      184.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5191
_reflns_number_total             6067
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.038
_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)+(0.0698P)²+0.8636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1212
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N2)
3. Rigid body (RIGU) restrains
 C21, N1, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, N2, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C23(H23),
 C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.1308(2) 0.0827(2) 0.06090(18) 0.0247(5) Uani 1 1 d . . . . .
C2 C 0.0879(2) 0.1525(2) -0.02247(18) 0.0267(5) Uani 1 1 d . . . . .
C3 C -0.0378(2) 0.1872(2) -0.0106(2) 0.0309(5) Uani 1 1 d . . . . .
H3 H -0.0652 0.2332 -0.0680 0.037 Uiso 1 1 calc R . . . .
C4 C -0.1257(2) 0.1565(2) 0.0839(2) 0.0325(6) Uani 1 1 d . . . . .
H4 H -0.2123 0.1795 0.0904 0.039 Uiso 1 1 calc R . . . .
C5 C -0.0843(2) 0.0926(2) 0.1667(2) 0.0315(5) Uani 1 1 d . . . . .
H5 H -0.1427 0.0740 0.2319 0.038 Uiso 1 1 calc R . . . .
C6 C 0.0434(2) 0.0533(2) 0.15799(18) 0.0254(5) Uani 1 1 d . . . . .
C7 C 0.0755(2) -0.0122(2) 0.25116(18) 0.0266(5) Uani 1 1 d . U . . .
H7 H 0.0120 -0.0162 0.3135 0.032 Uiso 1 1 calc R . . . .
C8 C 0.1799(2) 0.1824(2) -0.12607(19) 0.0298(5) Uani 1 1 d . U . . .
H8A H 0.2024 0.1088 -0.1550 0.036 Uiso 1 1 calc R . . . .
H8B H 0.1372 0.2351 -0.1749 0.036 Uiso 1 1 calc R . . . .
C9 C 0.1935(2) -0.1180(2) 0.36391(18) 0.0277(5) Uani 1 1 d . U . . .
C10 C 0.1662(2) -0.2386(2) 0.39892(19) 0.0303(5) Uani 1 1 d . . . . .
C11 C 0.1732(3) -0.2829(3) 0.5016(2) 0.0388(6) Uani 1 1 d . . . . .
H11 H 0.1521 -0.3635 0.5289 0.047 Uiso 1 1 calc R . . . .
C12 C 0.2100(3) -0.2125(3) 0.5646(2) 0.0430(7) Uani 1 1 d . . . . .
H12 H 0.2126 -0.2445 0.6346 0.052 Uiso 1 1 calc R . . . .
C13 C 0.2431(3) -0.0952(3) 0.5257(2) 0.0422(7) Uani 1 1 d . . . . .
H13 H 0.2710 -0.0480 0.5689 0.051 Uiso 1 1 calc R . . . .
C14 C 0.2361(2) -0.0454(2) 0.4240(2) 0.0333(6) Uani 1 1 d . . . . .
C15 C 0.1263(3) -0.3172(2) 0.3302(2) 0.0336(6) Uani 1 1 d . . . . .
H15 H 0.1534 -0.2768 0.2563 0.040 Uiso 1 1 calc R . . . .
C16 C -0.0174(3) -0.3310(3) 0.3539(3) 0.0555(8) Uani 1 1 d . . . . .
H16A H -0.0472 -0.3680 0.4268 0.083 Uiso 1 1 calc GR . . . .
H16B H -0.0416 -0.3809 0.3082 0.083 Uiso 1 1 calc GR . . . .
H16C H -0.0563 -0.2531 0.3421 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.1886(4) -0.4387(3) 0.3390(3) 0.0543(8) Uani 1 1 d . . . . .
H17A H 0.2815 -0.4290 0.3239 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.1646 -0.4827 0.2889 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.1596 -0.4824 0.4097 0.082 Uiso 1 1 calc GR . . . .
C18 C 0.2736(3) 0.0837(3) 0.3821(2) 0.0405(6) Uani 1 1 d . . . . .
H18 H 0.2812 0.0962 0.3049 0.049 Uiso 1 1 calc R . . . .
C19 C 0.1690(4) 0.1662(3) 0.4264(3) 0.0631(10) Uani 1 1 d . . . . .
H19A H 0.0897 0.1503 0.4056 0.095 Uiso 1 1 calc GR . . . .
H19B H 0.1954 0.2486 0.3993 0.095 Uiso 1 1 calc GR . . . .
H19C H 0.1550 0.1522 0.5026 0.095 Uiso 1 1 calc GR . . . .
C20 C 0.4019(3) 0.1151(3) 0.4015(3) 0.0612(9) Uani 1 1 d . . . . .
H20A H 0.3960 0.1091 0.4766 0.092 Uiso 1 1 calc GR . . . .
H20B H 0.4258 0.1961 0.3668 0.092 Uiso 1 1 calc GR . . . .
H20C H 0.4665 0.0603 0.3736 0.092 Uiso 1 1 calc GR . . . .
C21 C 0.3031(2) 0.3631(2) -0.14700(19) 0.0279(5) Uani 1 1 d . U . . .
C22 C 0.3379(2) 0.4112(2) -0.25311(19) 0.0310(5) Uani 1 1 d . . . . .
C23 C 0.3548(3) 0.5331(2) -0.2781(2) 0.0433(7) Uani 1 1 d . . . . .
H23 H 0.3776 0.5691 -0.3492 0.052 Uiso 1 1 calc R . . . .
C24 C 0.3390(3) 0.6032(3) -0.2014(3) 0.0515(8) Uani 1 1 d . . . . .
H24 H 0.3531 0.6861 -0.2203 0.062 Uiso 1 1 calc R . . . .
C25 C 0.3029(3) 0.5529(3) -0.0976(2) 0.0458(7) Uani 1 1 d . . . . .
H25 H 0.2903 0.6021 -0.0457 0.055 Uiso 1 1 calc R . . . .
C26 C 0.2847(3) 0.4314(2) -0.0680(2) 0.0347(6) Uani 1 1 d . . . . .
C27 C 0.2479(3) 0.3772(3) 0.0470(2) 0.0390(6) Uani 1 1 d . . . . .
H27 H 0.2384 0.2900 0.0514 0.047 Uiso 1 1 calc R . . . .
C28 C 0.3529(3) 0.3974(3) 0.1038(2) 0.0494(7) Uani 1 1 d . . . . .
H28A H 0.4343 0.3700 0.0668 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.3321 0.3533 0.1751 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.3595 0.4819 0.1060 0.074 Uiso 1 1 calc GR . . . .
C29 C 0.1205(3) 0.4232(4) 0.0993(3) 0.0606(9) Uani 1 1 d . . . . .
H29A H 0.1274 0.5085 0.0977 0.091 Uiso 1 1 calc GR . . . .
H29B H 0.0971 0.3830 0.1717 0.091 Uiso 1 1 calc GR . . . .
H29C H 0.0549 0.4077 0.0620 0.091 Uiso 1 1 calc GR . . . .
C30 C 0.3622(2) 0.3322(2) -0.33654(19) 0.0317(6) Uani 1 1 d . . . . .
H30 H 0.3005 0.2644 -0.3126 0.038 Uiso 1 1 calc R . . . .
C31 C 0.4963(3) 0.2817(3) -0.3489(2) 0.0553(9) Uani 1 1 d . . . . .
H31A H 0.5590 0.3463 -0.3729 0.083 Uiso 1 1 calc GR . . . .
H31B H 0.5083 0.2280 -0.4000 0.083 Uiso 1 1 calc GR . . . .
H31C H 0.5078 0.2382 -0.2816 0.083 Uiso 1 1 calc GR . . . .
C32 C 0.3416(3) 0.3949(3) -0.4419(2) 0.0416(7) Uani 1 1 d . . . . .
H32A H 0.2569 0.4307 -0.4330 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.3477 0.3376 -0.4895 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.4068 0.4566 -0.4709 0.062 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.38581(6) -0.24391(5) 0.09104(5) 0.03251(16) Uani 1 1 d . . . . .
Cl1 Cl 0.50886(6) 0.02004(6) 0.14121(5) 0.03712(17) Uani 1 1 d . . . . .
Co1 Co 0.32355(3) -0.06822(3) 0.13678(2) 0.02632(12) Uani 1 1 d . . . . .
Li1 Li 0.4036(4) 0.1350(4) -0.0455(4) 0.0350(10) Uani 1 1 d . . . . .
N2 N 0.18078(17) -0.06613(15) 0.25940(14) 0.0196(3) Uani 1 1 d . U . . .
N1 N 0.29591(17) 0.23968(16) -0.11943(14) 0.0196(3) Uani 1 1 d . U . . .
O1 O 0.25151(15) 0.04962(14) 0.04576(12) 0.0276(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.410(3) . ?
C1 C6 1.420(3) . ?
C1 O1 1.324(3) . ?
C2 C3 1.382(3) . ?
C2 C8 1.507(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(3) . ?
C6 C7 1.443(3) . ?
C7 H7 0.9500 . ?
C7 N2 1.292(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 N1 1.451(3) . ?
C9 C10 1.402(4) . ?
C9 C14 1.396(4) . ?
C9 N2 1.453(3) . ?
C10 C11 1.394(4) . ?
C10 C15 1.518(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(4) . ?
C14 C18 1.526(4) . ?
C15 H15 1.0000 . ?
C15 C16 1.514(4) . ?
C15 C17 1.529(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.535(4) . ?
C18 C20 1.518(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.402(3) . ?
C21 C26 1.394(4) . ?
C21 N1 1.402(3) . ?
C22 C23 1.390(4) . ?
C22 C30 1.526(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(4) . ?
C26 C27 1.525(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.528(4) . ?
C27 C29 1.520(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.525(4) . ?
C30 C32 1.523(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl2 Co1 2.2485(7) . ?
Cl2 Li1 2.520(4) 2_655 ?
Cl1 Co1 2.2735(7) . ?
Cl1 Li1 2.417(4) 2_655 ?
Co1 Li1 3.053(4) 2_655 ?
Co1 N2 1.9893(18) . ?
Co1 O1 1.9218(16) . ?
Li1 Cl2 2.520(4) 2_655 ?
Li1 Cl1 2.417(4) 2_655 ?
Li1 Co1 3.053(4) 2_655 ?
Li1 N1 1.942(5) . ?
Li1 O1 1.984(5) . ?

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
C2 C1 C6 118.5(2) . . ?
O1 C1 C2 118.5(2) . . ?
O1 C1 C6 123.0(2) . . ?
C1 C2 C8 118.7(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 C8 120.8(2) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.7(2) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C7 124.6(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 C7 116.5(2) . . ?
C6 C7 H7 116.3 . . ?
N2 C7 C6 127.3(2) . . ?
N2 C7 H7 116.3 . . ?
C2 C8 H8A 108.9 . . ?
C2 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C8 C2 113.26(19) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C10 C9 N2 119.0(2) . . ?
C14 C9 C10 122.9(2) . . ?
C14 C9 N2 118.1(2) . . ?
C9 C10 C15 122.0(2) . . ?
C11 C10 C9 116.8(2) . . ?
C11 C10 C15 121.1(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 117.5(3) . . ?
C9 C14 C18 122.2(2) . . ?
C13 C14 C18 120.4(2) . . ?
C10 C15 H15 107.6 . . ?
C10 C15 C17 113.4(2) . . ?
C16 C15 C10 110.5(2) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 110.0(3) . . ?
C17 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 107.3 . . ?
C14 C18 C19 110.8(2) . . ?
C19 C18 H18 107.3 . . ?
C20 C18 C14 112.6(3) . . ?
C20 C18 H18 107.3 . . ?
C20 C18 C19 111.2(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 117.9(2) . . ?
C26 C21 C22 123.2(2) . . ?
C26 C21 N1 118.7(2) . . ?
C21 C22 C30 121.2(2) . . ?
C23 C22 C21 116.9(2) . . ?
C23 C22 C30 121.8(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 122.4(2) . . ?
C25 C26 C21 117.5(2) . . ?
C25 C26 C27 120.2(2) . . ?
C26 C27 H27 107.6 . . ?
C26 C27 C28 111.1(2) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 C26 111.5(3) . . ?
C29 C27 H27 107.6 . . ?
C29 C27 C28 111.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30 107.6 . . ?
C31 C30 C22 110.9(2) . . ?
C31 C30 H30 107.6 . . ?
C32 C30 C22 113.2(2) . . ?
C32 C30 H30 107.6 . . ?
C32 C30 C31 109.7(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Co1 Cl2 Li1 79.40(10) . 2_655 ?
Co1 Cl1 Li1 81.15(11) . 2_655 ?
Cl2 Co1 Cl1 103.72(3) . . ?
Cl2 Co1 Li1 54.22(9) . 2_655 ?
Cl1 Co1 Li1 51.47(9) . 2_655 ?
N2 Co1 Cl2 118.18(5) . . ?
N2 Co1 Cl1 116.41(6) . . ?
N2 Co1 Li1 149.91(10) . 2_655 ?
O1 Co1 Cl2 121.22(6) . . ?
O1 Co1 Cl1 102.08(6) . . ?
O1 Co1 Li1 114.04(10) . 2_655 ?
O1 Co1 N2 94.83(7) . . ?
Cl2 Li1 Co1 46.38(7) 2_655 2_655 ?
Cl1 Li1 Cl2 92.14(14) 2_655 2_655 ?
Cl1 Li1 Co1 47.37(8) 2_655 2_655 ?
N1 Li1 Cl2 103.49(19) . 2_655 ?
N1 Li1 Cl1 111.6(2) . 2_655 ?
N1 Li1 Co1 125.4(2) . 2_655 ?
N1 Li1 O1 90.80(19) . . ?
O1 Li1 Cl2 157.2(3) . 2_655 ?
O1 Li1 Cl1 99.02(19) . 2_655 ?
O1 Li1 Co1 135.53(19) . 2_655 ?
C7 N2 C9 116.63(19) . . ?
C7 N2 Co1 121.80(15) . . ?
C9 N2 Co1 121.42(14) . . ?
C8 N1 Li1 112.92(19) . . ?
C21 N1 C8 117.10(19) . . ?
C21 N1 Li1 128.6(2) . . ?
C1 O1 Co1 125.86(14) . . ?
C1 O1 Li1 128.74(19) . . ?
Co1 O1 Li1 103.22(15) . . ?

_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_Complex_1a
_database_code_depnum_ccdc_archive 'CCDC 2060374'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University
China
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.2
(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         'C32 H40 Cl2 Co N2 O, C7 H8'
_chemical_formula_sum            'C39 H48 Cl2 Co N2 O'
_chemical_formula_weight         690.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   14.2116(7)
_cell_length_b                   15.6053(8)
_cell_length_c                   18.0770(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.560(2)
_cell_angle_gamma                90
_cell_volume                     3728.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8936
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.894
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4327
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35937
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_min         2.043
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                5035
_reflns_number_total             6578
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.330
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.023
_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)+(0.1264P)²+10.7671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C27(H27), C18(H18), C30(H30), C15(H15)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C4(H4), C11(H11), C24(H24), C8(H8), C25(H25),
 C23(H23), C12(H12), C13(H13), C34(H34), C35(H35), C37(H37), C38(H38), C36(H36)
3.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C32(H32A,
 H32B,H32C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.28395(5) 0.32495(4) 0.37946(4) 0.0326(2) Uani 1 1 d . . . . .
Cl1 Cl 0.42485(9) 0.31209(8) 0.34981(7) 0.0395(3) Uani 1 1 d . . . . .
Cl2 Cl 0.15210(10) 0.24690(9) 0.29721(8) 0.0478(4) Uani 1 1 d . . . . .
O1 O 0.3168(3) 0.2900(2) 0.49033(18) 0.0356(8) Uani 1 1 d . . . . .
N1 N 0.2468(3) 0.4456(2) 0.3994(2) 0.0297(8) Uani 1 1 d . . . . .
C1 C 0.3029(3) 0.3333(3) 0.5468(3) 0.0281(9) Uani 1 1 d . . . . .
N2 N 0.3687(3) 0.1578(3) 0.5824(3) 0.0354(9) Uani 1 1 d . . . . .
C3 C 0.2540(3) 0.4604(3) 0.6028(3) 0.0337(10) Uani 1 1 d . . . . .
H3 H 0.2317 0.5183 0.5968 0.040 Uiso 1 1 calc R . . . .
C2 C 0.2688(3) 0.4200(3) 0.5386(3) 0.0279(9) Uani 1 1 d . . . . .
C10 C 0.2859(4) 0.5588(3) 0.3205(3) 0.0349(10) Uani 1 1 d . . . . .
C6 C 0.3213(3) 0.2933(3) 0.6216(3) 0.0301(10) Uani 1 1 d . . . . .
C5 C 0.3048(4) 0.3362(3) 0.6837(3) 0.0352(11) Uani 1 1 d . . . . .
H5 H 0.3173 0.3075 0.7328 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2456(3) 0.4704(3) 0.4668(3) 0.0299(10) Uani 1 1 d . . . . .
H7 H 0.2273 0.5285 0.4700 0.036 Uiso 1 1 calc R . . . .
C4 C 0.2706(4) 0.4193(3) 0.6745(3) 0.0365(11) Uani 1 1 d . . . . .
H4 H 0.2586 0.4482 0.7164 0.044 Uiso 1 1 calc R . . . .
C14 C 0.1096(4) 0.5232(3) 0.2977(3) 0.0383(11) Uani 1 1 d . . . . .
C9 C 0.2131(3) 0.5106(3) 0.3371(3) 0.0319(10) Uani 1 1 d . . . . .
C11 C 0.2518(4) 0.6233(3) 0.2645(3) 0.0454(13) Uani 1 1 d . . . . .
H11 H 0.2993 0.6573 0.2518 0.055 Uiso 1 1 calc R . . . .
C24 C 0.4228(4) -0.1050(3) 0.6112(3) 0.0447(12) Uani 1 1 d . . . . .
H24 H 0.4350 -0.1649 0.6186 0.054 Uiso 1 1 calc R . . . .
C8 C 0.3532(4) 0.2057(3) 0.6351(3) 0.0346(10) Uani 1 1 d . . . . .
H8 H 0.3635 0.1814 0.6857 0.041 Uiso 1 1 calc R . . . .
C27 C 0.5739(4) 0.1003(4) 0.6271(3) 0.0462(13) Uani 1 1 d . . . . .
H27 H 0.5470 0.1496 0.5900 0.055 Uiso 1 1 calc R . . . .
C26 C 0.3057(4) 0.0121(3) 0.5791(3) 0.0380(11) Uani 1 1 d . . . . .
C22 C 0.4872(4) 0.0381(3) 0.6133(3) 0.0357(11) Uani 1 1 d . . . . .
C25 C 0.3262(4) -0.0747(3) 0.5899(3) 0.0432(12) Uani 1 1 d . . . . .
H25 H 0.2723 -0.1139 0.5824 0.052 Uiso 1 1 calc R . . . .
C21 C 0.3882(4) 0.0668(3) 0.5928(3) 0.0327(10) Uani 1 1 d . . . . .
C23 C 0.5027(4) -0.0505(3) 0.6219(3) 0.0409(12) Uani 1 1 d . . . . .
H23 H 0.5690 -0.0731 0.6354 0.049 Uiso 1 1 calc R . . . .
C18 C 0.0321(4) 0.4676(4) 0.3149(3) 0.0450(13) Uani 1 1 d . . . . .
H18 H 0.0683 0.4157 0.3443 0.054 Uiso 1 1 calc R . . . .
C30 C 0.1966(4) 0.0467(4) 0.5504(3) 0.0500(14) Uani 1 1 d . . . . .
H30 H 0.2005 0.1039 0.5267 0.060 Uiso 1 1 calc R . . . .
C12 C 0.1499(5) 0.6389(4) 0.2270(4) 0.0567(16) Uani 1 1 d . . . . .
H12 H 0.1282 0.6846 0.1899 0.068 Uiso 1 1 calc R . . . .
C15 C 0.3985(4) 0.5423(3) 0.3649(3) 0.0377(11) Uani 1 1 d . . . . .
H15 H 0.4056 0.4830 0.3873 0.045 Uiso 1 1 calc R . . . .
C16 C 0.4583(4) 0.5457(5) 0.3102(4) 0.0566(16) Uani 1 1 d . . . . .
H16A H 0.4282 0.5062 0.2656 0.085 Uiso 1 1 calc GR . . . .
H16B H 0.5286 0.5291 0.3400 0.085 Uiso 1 1 calc GR . . . .
H16C H 0.4565 0.6042 0.2899 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.1626(5) 0.0662(5) 0.6174(4) 0.0677(18) Uani 1 1 d . . . . .
H31A H 0.1551 0.0126 0.6430 0.102 Uiso 1 1 calc GR . . . .
H31B H 0.0975 0.0961 0.5970 0.102 Uiso 1 1 calc GR . . . .
H31C H 0.2130 0.1026 0.6564 0.102 Uiso 1 1 calc GR . . . .
C28 C 0.6611(4) 0.0624(5) 0.6085(4) 0.0561(15) Uani 1 1 d . . . . .
H28A H 0.6940 0.0175 0.6474 0.084 Uiso 1 1 calc GR . . . .
H28B H 0.7103 0.1075 0.6113 0.084 Uiso 1 1 calc GR . . . .
H28C H 0.6354 0.0377 0.5549 0.084 Uiso 1 1 calc GR . . . .
C29 C 0.6109(5) 0.1363(4) 0.7118(4) 0.0594(16) Uani 1 1 d . . . . .
H29A H 0.5556 0.1675 0.7199 0.089 Uiso 1 1 calc GR . . . .
H29B H 0.6677 0.1753 0.7196 0.089 Uiso 1 1 calc GR . . . .
H29C H 0.6329 0.0891 0.7501 0.089 Uiso 1 1 calc GR . . . .
C13 C 0.0786(4) 0.5893(4) 0.2425(3) 0.0522(15) Uani 1 1 d . . . . .
H13 H 0.0086 0.6004 0.2154 0.063 Uiso 1 1 calc R . . . .
C17 C 0.4427(4) 0.6036(4) 0.4345(4) 0.0548(15) Uani 1 1 d . . . . .
H17A H 0.4390 0.6624 0.4145 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.5135 0.5886 0.4644 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.4041 0.5995 0.4695 0.082 Uiso 1 1 calc GR . . . .
C20 C -0.0117(5) 0.5156(5) 0.3699(5) 0.0682(19) Uani 1 1 d . . . . .
H20A H 0.0431 0.5288 0.4205 0.102 Uiso 1 1 calc GR . . . .
H20B H -0.0620 0.4793 0.3799 0.102 Uiso 1 1 calc GR . . . .
H20C H -0.0437 0.5689 0.3443 0.102 Uiso 1 1 calc GR . . . .
C19 C -0.0524(5) 0.4364(6) 0.2389(4) 0.077(2) Uani 1 1 d . . . . .
H19A H -0.0926 0.4855 0.2107 0.116 Uiso 1 1 calc GR . . . .
H19B H -0.0960 0.3961 0.2530 0.116 Uiso 1 1 calc GR . . . .
H19C H -0.0225 0.4077 0.2046 0.116 Uiso 1 1 calc GR . . . .
C34 C 0.1553(5) 0.8006(5) 0.0690(5) 0.0676(18) Uiso 1 1 d . . . . .
H34 H 0.1546 0.8151 0.1199 0.081 Uiso 1 1 calc R . . . .
C32 C 0.1272(7) -0.0028(9) 0.4847(6) 0.127(4) Uani 1 1 d . U . . .
H32A H 0.0580 0.0176 0.4727 0.191 Uiso 1 1 calc GR . . . .
H32B H 0.1317 -0.0634 0.4995 0.191 Uiso 1 1 calc GR . . . .
H32C H 0.1453 0.0042 0.4377 0.191 Uiso 1 1 calc GR . . . .
C33 C 0.0651(6) 0.7826(5) 0.0072(5) 0.0703(18) Uiso 1 1 d . . . . .
C35 C 0.2469(7) 0.7977(6) 0.0577(6) 0.088(2) Uiso 1 1 d . . . . .
H35 H 0.3079 0.8108 0.1008 0.105 Uiso 1 1 calc R . . . .
C37 C 0.1689(8) 0.7643(7) -0.0717(7) 0.103(3) Uiso 1 1 d . . . . .
H37 H 0.1743 0.7542 -0.1218 0.123 Uiso 1 1 calc R . . . .
C38 C 0.0723(8) 0.7645(7) -0.0664(7) 0.107(3) Uiso 1 1 d . . . . .
H38 H 0.0135 0.7526 -0.1117 0.128 Uiso 1 1 calc R . . . .
C36 C 0.2499(8) 0.7776(7) -0.0103(6) 0.105(3) Uiso 1 1 d . . . . .
H36 H 0.3137 0.7724 -0.0156 0.126 Uiso 1 1 calc R . . . .
C39 C -0.0314(9) 0.7867(8) 0.0230(8) 0.126(4) Uiso 1 1 d . . . . .
H39A H -0.0239 0.7533 0.0708 0.189 Uiso 1 1 calc GR . . . .
H39B H -0.0869 0.7630 -0.0226 0.189 Uiso 1 1 calc GR . . . .
H39C H -0.0464 0.8465 0.0311 0.189 Uiso 1 1 calc GR . . . .
H2 H 0.357(4) 0.182(4) 0.537(4) 0.042(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl1 2.2640(13) . ?
Co1 Cl2 2.2710(13) . ?
Co1 O1 1.961(3) . ?
Co1 N1 2.024(4) . ?
O1 C1 1.299(5) . ?
N1 C7 1.284(6) . ?
N1 C9 1.459(6) . ?
C1 C2 1.426(6) . ?
C1 C6 1.424(6) . ?
N2 C8 1.292(6) . ?
N2 C21 1.445(6) . ?
C3 C2 1.403(6) . ?
C3 C4 1.386(7) . ?
C2 C7 1.447(6) . ?
C10 C9 1.397(7) . ?
C10 C11 1.383(7) . ?
C10 C15 1.526(7) . ?
C6 C5 1.398(7) . ?
C6 C8 1.434(7) . ?
C5 C4 1.374(7) . ?
C14 C9 1.392(7) . ?
C14 C18 1.521(7) . ?
C14 C13 1.391(7) . ?
C11 C12 1.376(8) . ?
C24 C25 1.367(8) . ?
C24 C23 1.374(8) . ?
C27 C22 1.515(7) . ?
C27 C28 1.518(8) . ?
C27 C29 1.531(8) . ?
C26 C25 1.384(7) . ?
C26 C21 1.398(7) . ?
C26 C30 1.540(7) . ?
C22 C21 1.390(7) . ?
C22 C23 1.400(7) . ?
C18 C20 1.547(9) . ?
C18 C19 1.534(8) . ?
C30 C31 1.492(9) . ?
C30 C32 1.455(11) . ?
C12 C13 1.382(9) . ?
C15 C16 1.523(7) . ?
C15 C17 1.521(7) . ?
C34 C33 1.385(10) . ?
C34 C35 1.390(11) . ?
C33 C38 1.400(12) . ?
C33 C39 1.501(13) . ?
C35 C36 1.286(13) . ?
C37 C38 1.411(14) . ?
C37 C36 1.288(14) . ?

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
Cl1 Co1 Cl2 112.73(5) . . ?
O1 Co1 Cl1 108.55(11) . . ?
O1 Co1 Cl2 110.44(11) . . ?
O1 Co1 N1 93.22(14) . . ?
N1 Co1 Cl1 115.84(11) . . ?
N1 Co1 Cl2 114.17(11) . . ?
C1 O1 Co1 127.7(3) . . ?
C7 N1 Co1 123.0(3) . . ?
C7 N1 C9 114.1(4) . . ?
C9 N1 Co1 122.8(3) . . ?
O1 C1 C2 123.7(4) . . ?
O1 C1 C6 119.4(4) . . ?
C6 C1 C2 116.9(4) . . ?
C8 N2 C21 123.3(4) . . ?
C4 C3 C2 122.7(4) . . ?
C1 C2 C7 124.5(4) . . ?
C3 C2 C1 119.2(4) . . ?
C3 C2 C7 116.3(4) . . ?
C9 C10 C15 120.8(4) . . ?
C11 C10 C9 117.5(4) . . ?
C11 C10 C15 121.7(5) . . ?
C1 C6 C8 121.1(4) . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 C8 117.1(4) . . ?
C4 C5 C6 120.7(4) . . ?
N1 C7 C2 127.5(4) . . ?
C5 C4 C3 118.7(4) . . ?
C9 C14 C18 121.6(4) . . ?
C13 C14 C9 117.9(5) . . ?
C13 C14 C18 120.5(5) . . ?
C10 C9 N1 118.7(4) . . ?
C14 C9 N1 118.6(4) . . ?
C14 C9 C10 122.7(4) . . ?
C12 C11 C10 120.7(5) . . ?
C25 C24 C23 121.2(5) . . ?
N2 C8 C6 123.7(4) . . ?
C22 C27 C28 113.3(5) . . ?
C22 C27 C29 111.0(5) . . ?
C28 C27 C29 110.9(5) . . ?
C25 C26 C21 117.0(5) . . ?
C25 C26 C30 121.7(5) . . ?
C21 C26 C30 121.3(5) . . ?
C21 C22 C27 121.3(4) . . ?
C21 C22 C23 116.7(5) . . ?
C23 C22 C27 121.9(5) . . ?
C24 C25 C26 121.1(5) . . ?
C26 C21 N2 118.0(4) . . ?
C22 C21 N2 118.5(4) . . ?
C22 C21 C26 123.4(4) . . ?
C24 C23 C22 120.5(5) . . ?
C14 C18 C20 110.4(5) . . ?
C14 C18 C19 112.7(5) . . ?
C19 C18 C20 111.2(5) . . ?
C31 C30 C26 112.6(5) . . ?
C32 C30 C26 112.7(6) . . ?
C32 C30 C31 116.5(7) . . ?
C11 C12 C13 121.2(5) . . ?
C16 C15 C10 112.3(4) . . ?
C17 C15 C10 111.3(4) . . ?
C17 C15 C16 110.8(5) . . ?
C12 C13 C14 119.9(5) . . ?
C33 C34 C35 120.9(8) . . ?
C34 C33 C38 116.0(8) . . ?
C34 C33 C39 118.5(8) . . ?
C38 C33 C39 125.5(9) . . ?
C36 C35 C34 120.7(9) . . ?
C36 C37 C38 121.6(11) . . ?
C33 C38 C37 118.6(10) . . ?
C35 C36 C37 122.0(11) . . ?

_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_Complex_4b
_database_code_depnum_ccdc_archive 'CCDC 2060373'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University
China
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-02-26
_audit_creation_method           
;
Olex2 1.2
(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         'C40 H54 Cl4 Co2 Li N2 O3, 2(C4 H8 O)'
_chemical_formula_sum            'C48 H70 Cl4 Co2 Li N2 O5'
_chemical_formula_weight         1021.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   16.092(5)
_cell_length_b                   17.586(5)
_cell_length_c                   19.569(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.843(4)
_cell_angle_gamma                90
_cell_volume                     5241(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_correction_T_min  0.245881
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.1106 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.2459.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32019
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.200
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_temperature      184.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6677
_reflns_number_total             10327
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         10327
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.049
_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)+(0.1201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C47 \\sim C58-C57
 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24), C27(H27), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,
 H37B), C39(H39A,H39B), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B),
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C57(H57A,H57B),
  C58(H58A,H58B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C38(H38)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C1 C 0.9906(3) 0.5344(2) 0.2799(2) 0.0260(9) Uani 1 1 d . . . . .
C2 C 1.0702(3) 0.4957(2) 0.3157(2) 0.0290(9) Uani 1 1 d . . . . .
C3 C 1.0685(3) 0.4217(3) 0.3406(3) 0.0373(11) Uani 1 1 d . . . . .
H3 H 1.1226 0.3971 0.3649 0.045 Uiso 1 1 calc R . . . .
C4 C 0.9931(3) 0.3836(3) 0.3316(3) 0.0444(12) Uani 1 1 d . . . . .
H4 H 0.9940 0.3329 0.3486 0.053 Uiso 1 1 calc R . . . .
C5 C 0.9156(3) 0.4192(3) 0.2978(3) 0.0389(11) Uani 1 1 d . . . . .
H5 H 0.8624 0.3927 0.2920 0.047 Uiso 1 1 calc R . . . .
C6 C 0.9115(3) 0.4937(2) 0.2711(2) 0.0289(9) Uani 1 1 d . . . . .
C7 C 0.8223(3) 0.5210(3) 0.2371(2) 0.0361(11) Uani 1 1 d . . . . .
H7 H 0.7766 0.4863 0.2358 0.043 Uiso 1 1 calc R . . . .
C8 C 1.1591(3) 0.5256(3) 0.3307(2) 0.0326(10) Uani 1 1 d . . . . .
H8 H 1.2055 0.4923 0.3556 0.039 Uiso 1 1 calc R . . . .
C9 C 0.7024(3) 0.5985(3) 0.1792(3) 0.0377(11) Uani 1 1 d . . . . .
C10 C 0.6607(3) 0.6311(3) 0.2251(3) 0.0447(12) Uani 1 1 d . . . . .
C11 C 0.5703(3) 0.6426(3) 0.1947(4) 0.0573(16) Uani 1 1 d . . . . .
H11 H 0.5389 0.6645 0.2234 0.069 Uiso 1 1 calc R . . . .
C12 C 0.5252(3) 0.6228(4) 0.1237(4) 0.0649(18) Uani 1 1 d . . . . .
H12 H 0.4637 0.6314 0.1044 0.078 Uiso 1 1 calc R . . . .
C13 C 0.5685(3) 0.5912(3) 0.0817(3) 0.0605(16) Uani 1 1 d . . . . .
H13 H 0.5367 0.5778 0.0333 0.073 Uiso 1 1 calc R . . . .
C14 C 0.6599(3) 0.5776(3) 0.1085(3) 0.0471(13) Uani 1 1 d . . . . .
C15 C 1.2763(3) 0.6035(3) 0.3343(3) 0.0362(11) Uani 1 1 d . . . . .
C16 C 1.3205(3) 0.6387(3) 0.4009(3) 0.0457(13) Uani 1 1 d . . . . .
C17 C 1.4107(4) 0.6490(4) 0.4178(3) 0.0626(17) Uani 1 1 d . . . . .
H17 H 1.4425 0.6721 0.4625 0.075 Uiso 1 1 calc R . . . .
C18 C 1.4542(4) 0.6274(4) 0.3727(4) 0.0685(18) Uani 1 1 d . . . . .
H18 H 1.5157 0.6355 0.3860 0.082 Uiso 1 1 calc R . . . .
C19 C 1.4101(3) 0.5936(4) 0.3073(3) 0.0588(16) Uani 1 1 d . . . . .
H19 H 1.4417 0.5784 0.2761 0.071 Uiso 1 1 calc R . . . .
C20 C 1.3198(3) 0.5816(3) 0.2867(3) 0.0407(12) Uani 1 1 d . . . . .
C21 C 0.7082(4) 0.6493(3) 0.3033(3) 0.0505(14) Uani 1 1 d . . . . .
H21 H 0.7721 0.6539 0.3091 0.061 Uiso 1 1 calc R . . . .
C22 C 0.6985(5) 0.5830(4) 0.3519(4) 0.0731(19) Uani 1 1 d . . . . .
H22A H 0.6369 0.5784 0.3494 0.110 Uiso 1 1 calc GR . . . .
H22B H 0.7348 0.5930 0.4019 0.110 Uiso 1 1 calc GR . . . .
H22C H 0.7176 0.5356 0.3354 0.110 Uiso 1 1 calc GR . . . .
C23 C 0.6803(5) 0.7231(4) 0.3267(4) 0.078(2) Uani 1 1 d . . . . .
H23A H 0.6877 0.7639 0.2951 0.116 Uiso 1 1 calc GR . . . .
H23B H 0.7164 0.7339 0.3766 0.116 Uiso 1 1 calc GR . . . .
H23C H 0.6184 0.7199 0.3238 0.116 Uiso 1 1 calc GR . . . .
C24 C 0.7049(4) 0.5416(3) 0.0596(3) 0.0576(15) Uani 1 1 d . . . . .
H24 H 0.7694 0.5506 0.0821 0.069 Uiso 1 1 calc R . . . .
C25 C 0.6777(5) 0.5762(5) -0.0140(3) 0.090(2) Uani 1 1 d . . . . .
H25A H 0.6190 0.5580 -0.0419 0.135 Uiso 1 1 calc GR . . . .
H25B H 0.7196 0.5617 -0.0385 0.135 Uiso 1 1 calc GR . . . .
H25C H 0.6766 0.6317 -0.0098 0.135 Uiso 1 1 calc GR . . . .
C26 C 0.6908(5) 0.4559(4) 0.0544(4) 0.081(2) Uani 1 1 d . . . . .
H26A H 0.7124 0.4335 0.1028 0.121 Uiso 1 1 calc GR . . . .
H26B H 0.7228 0.4341 0.0241 0.121 Uiso 1 1 calc GR . . . .
H26C H 0.6280 0.4450 0.0328 0.121 Uiso 1 1 calc GR . . . .
C27 C 1.2734(3) 0.5441(3) 0.2147(3) 0.0479(13) Uani 1 1 d . . . . .
H27 H 1.2090 0.5536 0.2033 0.057 Uiso 1 1 calc R . . . .
C28 C 1.3004(4) 0.5778(4) 0.1541(3) 0.0690(18) Uani 1 1 d . . . . .
H28A H 1.2889 0.6327 0.1514 0.103 Uiso 1 1 calc GR . . . .
H28B H 1.2666 0.5539 0.1084 0.103 Uiso 1 1 calc GR . . . .
H28C H 1.3632 0.5689 0.1634 0.103 Uiso 1 1 calc GR . . . .
C29 C 1.2874(4) 0.4581(4) 0.2205(4) 0.0707(18) Uani 1 1 d . . . . .
H29A H 1.3505 0.4470 0.2365 0.106 Uiso 1 1 calc GR . . . .
H29B H 1.2593 0.4347 0.1731 0.106 Uiso 1 1 calc GR . . . .
H29C H 1.2614 0.4374 0.2554 0.106 Uiso 1 1 calc GR . . . .
C30 C 1.2745(4) 0.6570(3) 0.4560(3) 0.0543(15) Uani 1 1 d . . . . .
H30 H 1.2099 0.6592 0.4298 0.065 Uiso 1 1 calc R . . . .
C31 C 1.2906(5) 0.5951(4) 0.5130(3) 0.076(2) Uani 1 1 d . . . . .
H31A H 1.2785 0.5453 0.4894 0.113 Uiso 1 1 calc GR . . . .
H31B H 1.2518 0.6031 0.5420 0.113 Uiso 1 1 calc GR . . . .
H31C H 1.3519 0.5971 0.5444 0.113 Uiso 1 1 calc GR . . . .
C32 C 1.3033(5) 0.7350(4) 0.4912(4) 0.079(2) Uani 1 1 d . . . . .
H32A H 1.2629 0.7512 0.5166 0.118 Uiso 1 1 calc GR . . . .
H32B H 1.3024 0.7723 0.4537 0.118 Uiso 1 1 calc GR . . . .
H32C H 1.3629 0.7312 0.5256 0.118 Uiso 1 1 calc GR . . . .
C33 C 1.0812(4) 0.5930(5) -0.0269(4) 0.082(2) Uani 1 1 d . . . . .
H33A H 1.1205 0.5646 0.0146 0.099 Uiso 1 1 calc R . . . .
H33B H 1.1121 0.6395 -0.0341 0.099 Uiso 1 1 calc R . . . .
C34 C 1.0575(4) 0.5450(4) -0.0932(4) 0.0736(19) Uani 1 1 d . . . . .
H34A H 1.0888 0.5622 -0.1264 0.088 Uiso 1 1 calc R . . . .
H34B H 1.0720 0.4909 -0.0808 0.088 Uiso 1 1 calc R . . . .
C35 C 0.9626(5) 0.5554(5) -0.1257(4) 0.087(2) Uani 1 1 d . . . . .
H35A H 0.9494 0.5789 -0.1741 0.105 Uiso 1 1 calc R . . . .
H35B H 0.9326 0.5055 -0.1315 0.105 Uiso 1 1 calc R . . . .
C36 C 0.9313(5) 0.6043(6) -0.0793(4) 0.103(3) Uani 1 1 d . . . . .
H36A H 0.9134 0.6544 -0.1024 0.124 Uiso 1 1 calc R . . . .
H36B H 0.8802 0.5809 -0.0698 0.124 Uiso 1 1 calc R . . . .
C37 C 0.9162(5) 0.8231(4) -0.0351(4) 0.083(2) Uani 1 1 d . . . . .
H37A H 0.8766 0.8334 -0.0066 0.099 Uiso 1 1 calc R . . . .
H37B H 0.8844 0.7914 -0.0772 0.099 Uiso 1 1 calc R . . . .
C38 C 0.9441(6) 0.8933(5) -0.0586(6) 0.128(4) Uani 1 1 d . . . . .
H38 H 0.9064 0.9308 -0.0877 0.153 Uiso 1 1 calc R . . . .
C39 C 1.0390(6) 0.8972(5) -0.0307(6) 0.121(4) Uani 1 1 d . . . . .
H39A H 1.0581 0.9394 0.0043 0.145 Uiso 1 1 calc R . . . .
H39B H 1.0635 0.9055 -0.0705 0.145 Uiso 1 1 calc R . . . .
C40 C 1.0686(4) 0.8225(4) 0.0053(4) 0.076(2) Uani 1 1 d . . . . .
H40A H 1.0982 0.7921 -0.0227 0.091 Uiso 1 1 calc R . . . .
H40B H 1.1101 0.8302 0.0546 0.091 Uiso 1 1 calc R . . . .
C42 C 0.3038(6) 0.3323(5) 0.4515(5) 0.103(3) Uiso 1 1 d . . . . .
H42A H 0.2433 0.3140 0.4270 0.124 Uiso 1 1 calc R . . . .
H42B H 0.3182 0.3237 0.5041 0.124 Uiso 1 1 calc R . . . .
C43 C 0.3652(7) 0.2921(6) 0.4246(6) 0.124(3) Uiso 1 1 d . . . . .
H43A H 0.3334 0.2553 0.3869 0.149 Uiso 1 1 calc R . . . .
H43B H 0.4077 0.2636 0.4643 0.149 Uiso 1 1 calc R . . . .
C44 C 0.4125(6) 0.3480(5) 0.3937(5) 0.107(3) Uiso 1 1 d . . . . .
H44A H 0.3877 0.3501 0.3404 0.129 Uiso 1 1 calc R . . . .
H44B H 0.4760 0.3366 0.4080 0.129 Uiso 1 1 calc R . . . .
C45 C 0.3946(5) 0.4225(5) 0.4290(4) 0.095(2) Uiso 1 1 d . . . . .
H45A H 0.4402 0.4311 0.4763 0.114 Uiso 1 1 calc R . . . .
H45B H 0.3931 0.4668 0.3974 0.114 Uiso 1 1 calc R . . . .
C46 C 0.4174(9) 0.9192(8) 0.2799(7) 0.175(5) Uiso 1 1 d D . . . .
H46A H 0.4274 0.9602 0.2488 0.210 Uiso 1 1 calc R . . . .
H46B H 0.4343 0.9383 0.3301 0.210 Uiso 1 1 calc R . . . .
C47 C 0.4654(10) 0.8574(9) 0.2764(9) 0.193(6) Uiso 1 1 d D . . . .
H47A H 0.4963 0.8379 0.3255 0.232 Uiso 1 1 calc R . . . .
H47B H 0.5099 0.8706 0.2532 0.232 Uiso 1 1 calc R . . . .
C57 C 0.3241(7) 0.8178(6) 0.2443(6) 0.131(4) Uiso 1 1 d D . . . .
H57A H 0.2747 0.8029 0.2011 0.158 Uiso 1 1 calc R . . . .
H57B H 0.3182 0.7904 0.2868 0.158 Uiso 1 1 calc R . . . .
C58 C 0.4062(8) 0.8005(8) 0.2345(7) 0.158(5) Uiso 1 1 d D . . . .
H58A H 0.4016 0.8039 0.1829 0.190 Uiso 1 1 calc R . . . .
H58B H 0.4262 0.7488 0.2524 0.190 Uiso 1 1 calc R . . . .
Cl1 Cl 0.87051(9) 0.68434(10) 0.08677(8) 0.0600(4) Uani 1 1 d . . . . .
Cl2 Cl 0.85986(11) 0.77067(8) 0.25464(10) 0.0674(5) Uani 1 1 d . . . . .
Cl3 Cl 1.11008(12) 0.77132(9) 0.33093(9) 0.0684(5) Uani 1 1 d . . . . .
Cl4 Cl 1.11689(8) 0.69308(8) 0.15781(7) 0.0496(4) Uani 1 1 d . . . . .
Co2 Co 1.09603(4) 0.66921(4) 0.26425(3) 0.0347(2) Uani 1 1 d . . . . .
Co1 Co 0.88238(4) 0.66576(4) 0.20331(4) 0.0348(2) Uani 1 1 d . . . . .
Li1 Li 0.9951(6) 0.6890(5) 0.0540(4) 0.044(2) Uani 1 1 d . . . . .
N1 N 0.7982(2) 0.5858(2) 0.2091(2) 0.0344(9) Uani 1 1 d . . . . .
N2 N 1.1823(2) 0.5907(2) 0.31467(19) 0.0304(8) Uani 1 1 d . . . . .
O1 O 0.98965(17) 0.60535(18) 0.25462(15) 0.0309(7) Uani 1 1 d . . . . .
O2 O 1.0026(2) 0.6128(2) -0.01343(19) 0.0561(10) Uani 1 1 d . . . . .
O3 O 0.9924(3) 0.7855(2) 0.0078(2) 0.0574(10) Uani 1 1 d . . . . .
O4 O 0.3103(4) 0.4099(3) 0.4375(3) 0.0945(16) Uiso 1 1 d . . . . .
O5 O 0.3245(5) 0.8959(5) 0.2549(4) 0.138(2) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.419(6) . ?
C1 C6 1.422(6) . ?
C1 O1 1.340(5) . ?
C2 C3 1.393(6) . ?
C2 C8 1.463(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.346(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(6) . ?
C6 C7 1.455(6) . ?
C7 H7 0.9500 . ?
C7 N1 1.270(6) . ?
C8 H8 0.9500 . ?
C8 N2 1.274(5) . ?
C9 C10 1.404(7) . ?
C9 C14 1.381(7) . ?
C9 N1 1.477(5) . ?
C10 C11 1.397(7) . ?
C10 C21 1.508(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.357(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.412(7) . ?
C14 C24 1.512(8) . ?
C15 C16 1.411(7) . ?
C15 C20 1.388(7) . ?
C15 N2 1.453(5) . ?
C16 C17 1.392(7) . ?
C16 C30 1.526(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.344(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(7) . ?
C20 C27 1.516(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.544(8) . ?
C21 C23 1.493(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.494(9) . ?
C24 C26 1.522(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.509(8) . ?
C27 C29 1.529(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.519(9) . ?
C30 C32 1.538(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.491(9) . ?
C33 O2 1.415(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.464(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.454(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 O2 1.430(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.439(10) . ?
C37 O3 1.408(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.448(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.495(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 O3 1.402(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.447(12) . ?
C42 O4 1.402(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.485(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.550(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 O4 1.436(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.349(14) . ?
C46 O5 1.474(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C58 1.441(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.428(12) . ?
C57 O5 1.390(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Cl1 Co1 2.2502(16) . ?
Cl1 Li1 2.296(9) . ?
Cl2 Co1 2.1861(17) . ?
Cl3 Co2 2.1879(17) . ?
Cl4 Co2 2.2538(15) . ?
Cl4 Li1 2.324(9) . ?
Co2 N2 1.980(4) . ?
Co2 O1 2.005(3) . ?
Co1 N1 1.981(4) . ?
Co1 O1 1.999(3) . ?
Li1 O2 1.911(9) . ?
Li1 O3 1.916(9) . ?

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
C6 C1 C2 116.6(4) . . ?
O1 C1 C2 121.9(4) . . ?
O1 C1 C6 121.4(4) . . ?
C1 C2 C8 126.5(4) . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 C8 113.2(4) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(4) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 127.0(4) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 C7 113.6(4) . . ?
C6 C7 H7 116.1 . . ?
N1 C7 C6 127.8(4) . . ?
N1 C7 H7 116.1 . . ?
C2 C8 H8 115.9 . . ?
N2 C8 C2 128.2(4) . . ?
N2 C8 H8 115.9 . . ?
C10 C9 N1 117.5(4) . . ?
C14 C9 C10 124.4(4) . . ?
C14 C9 N1 118.2(4) . . ?
C9 C10 C21 123.1(4) . . ?
C11 C10 C9 115.7(5) . . ?
C11 C10 C21 121.1(5) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.7(5) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(6) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 116.5(5) . . ?
C9 C14 C24 124.1(4) . . ?
C13 C14 C24 119.4(5) . . ?
C16 C15 N2 119.0(4) . . ?
C20 C15 C16 121.9(4) . . ?
C20 C15 N2 119.1(4) . . ?
C15 C16 C30 122.0(4) . . ?
C17 C16 C15 116.9(5) . . ?
C17 C16 C30 120.8(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.1(6) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 118.0(5) . . ?
C15 C20 C27 122.7(4) . . ?
C19 C20 C27 119.3(5) . . ?
C10 C21 H21 107.2 . . ?
C10 C21 C22 110.2(5) . . ?
C22 C21 H21 107.2 . . ?
C23 C21 C10 113.1(5) . . ?
C23 C21 H21 107.2 . . ?
C23 C21 C22 111.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24 107.3 . . ?
C14 C24 C26 111.4(5) . . ?
C25 C24 C14 112.9(5) . . ?
C25 C24 H24 107.3 . . ?
C25 C24 C26 110.3(6) . . ?
C26 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27 107.4 . . ?
C20 C27 C29 110.2(5) . . ?
C28 C27 C20 112.3(5) . . ?
C28 C27 H27 107.4 . . ?
C28 C27 C29 111.9(5) . . ?
C29 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C30 H30 107.9 . . ?
C16 C30 C32 111.0(5) . . ?
C31 C30 C16 111.2(5) . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 110.8(5) . . ?
C32 C30 H30 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
O2 C33 H33A 110.1 . . ?
O2 C33 H33B 110.1 . . ?
O2 C33 C34 108.0(5) . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 C33 104.2(5) . . ?
C35 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 C34 109.0(6) . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C35 C36 H36A 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
O2 C36 C35 106.6(6) . . ?
O2 C36 H36A 110.4 . . ?
O2 C36 H36B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
O3 C37 H37A 110.3 . . ?
O3 C37 H37B 110.3 . . ?
O3 C37 C38 107.0(6) . . ?
C37 C38 H38 125.7 . . ?
C37 C38 C39 108.7(7) . . ?
C39 C38 H38 125.7 . . ?
C38 C39 H39A 110.6 . . ?
C38 C39 H39B 110.6 . . ?
C38 C39 C40 105.8(6) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
O3 C40 C39 106.0(6) . . ?
O3 C40 H40A 110.5 . . ?
O3 C40 H40B 110.5 . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 H42A 110.2 . . ?
C43 C42 H42B 110.2 . . ?
O4 C42 H42A 110.2 . . ?
O4 C42 H42B 110.2 . . ?
O4 C42 C43 107.5(8) . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
C42 C43 C44 108.9(9) . . ?
H43A C43 H43B 108.3 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
C43 C44 H44A 111.6 . . ?
C43 C44 H44B 111.6 . . ?
C43 C44 C45 100.7(8) . . ?
H44A C44 H44B 109.4 . . ?
C45 C44 H44A 111.6 . . ?
C45 C44 H44B 111.6 . . ?
C44 C45 H45A 111.0 . . ?
C44 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
O4 C45 C44 103.9(6) . . ?
O4 C45 H45A 111.0 . . ?
O4 C45 H45B 111.0 . . ?
H46A C46 H46B 108.5 . . ?
C47 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C47 C46 O5 107.2(12) . . ?
O5 C46 H46A 110.3 . . ?
O5 C46 H46B 110.3 . . ?
C46 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
C46 C47 C58 107.7(14) . . ?
H47A C47 H47B 108.5 . . ?
C58 C47 H47A 110.2 . . ?
C58 C47 H47B 110.2 . . ?
H57A C57 H57B 108.7 . . ?
C58 C57 H57A 110.6 . . ?
C58 C57 H57B 110.6 . . ?
O5 C57 H57A 110.6 . . ?
O5 C57 H57B 110.6 . . ?
O5 C57 C58 105.7(10) . . ?
C47 C58 H58A 110.9 . . ?
C47 C58 H58B 110.9 . . ?
C57 C58 C47 104.3(12) . . ?
C57 C58 H58A 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
Co1 Cl1 Li1 119.5(2) . . ?
Co2 Cl4 Li1 117.9(2) . . ?
Cl3 Co2 Cl4 112.38(7) . . ?
N2 Co2 Cl3 110.75(11) . . ?
N2 Co2 Cl4 107.50(11) . . ?
N2 Co2 O1 95.51(14) . . ?
O1 Co2 Cl3 115.88(11) . . ?
O1 Co2 Cl4 113.27(9) . . ?
Cl2 Co1 Cl1 111.76(7) . . ?
N1 Co1 Cl1 108.98(12) . . ?
N1 Co1 Cl2 110.77(12) . . ?
N1 Co1 O1 95.17(14) . . ?
O1 Co1 Cl1 111.29(9) . . ?
O1 Co1 Cl2 117.52(11) . . ?
Cl1 Li1 Cl4 108.8(3) . . ?
O2 Li1 Cl1 115.0(4) . . ?
O2 Li1 Cl4 113.7(4) . . ?
O2 Li1 O3 107.0(4) . . ?
O3 Li1 Cl1 106.0(4) . . ?
O3 Li1 Cl4 105.7(4) . . ?
C7 N1 C9 116.1(4) . . ?
C7 N1 Co1 122.8(3) . . ?
C9 N1 Co1 121.1(3) . . ?
C8 N2 C15 115.9(4) . . ?
C8 N2 Co2 122.4(3) . . ?
C15 N2 Co2 121.7(3) . . ?
C1 O1 Co2 125.4(3) . . ?
C1 O1 Co1 125.8(2) . . ?
Co1 O1 Co2 108.79(14) . . ?
C33 O2 C36 108.1(5) . . ?
C33 O2 Li1 124.1(5) . . ?
C36 O2 Li1 119.0(5) . . ?
C37 O3 Li1 125.4(5) . . ?
C40 O3 C37 111.4(5) . . ?
C40 O3 Li1 122.7(5) . . ?
C42 O4 C45 107.7(6) . . ?
C57 O5 C46 106.2(9) . . ?

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

data_ya007m_sq
_database_code_depnum_ccdc_archive 'CCDC 2060375'
loop_
_audit_author_name
_audit_author_address
'Wei Gao'
;Jilin University
China
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H39 Cl4 Co2 Li N2 O3)'
_chemical_formula_sum            'C64 H78 Cl8 Co4 Li2 N4 O6'
_chemical_formula_weight         1532.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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                   18.5708(10)
_cell_length_b                   23.5866(12)
_cell_length_c                   20.4402(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.7030(10)
_cell_angle_gamma                90
_cell_volume                     8480.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3825
_cell_measurement_temperature    184.65
_cell_measurement_theta_max      18.52
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.892248
_exptl_absorpt_correction_T_min  0.724574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0528 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.7246.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0863
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41654
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.049
_diffrn_reflns_theta_max         23.049
_diffrn_reflns_theta_min         1.553
_diffrn_ambient_temperature      184.65
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7020
_reflns_number_total             11826
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     801
_refine_ls_number_reflns         11826
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      0.981
_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)+(0.1343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1887
_refine_ls_wR_factor_ref         0.2183
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Li2, C66, C68, C67, C65, O6, O5, C64, C63, C62, C61, Li1, C53, C55, C56, C54,
 O4, O3, C49, C50, C51, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C54(H54A,H54B), C56(H56A,H56B), C61(H61A,H61B), C62(H62A,H62B),
 C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B),
  C68(H68A,H68B), C55(H55A,H55B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C19(H19), C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
  C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0606(4) 0.0145(3) 0.1668(4) 0.0451(18) Uani 1 1 d . . . . .
C2 C -0.0614(4) -0.0407(3) 0.1412(4) 0.0483(19) Uani 1 1 d . . . . .
C3 C -0.1304(4) -0.0703(4) 0.1134(4) 0.067(2) Uani 1 1 d . . . . .
H3 H -0.130064 -0.107803 0.096622 0.080 Uiso 1 1 calc R U . . .
C4 C -0.1989(5) -0.0448(4) 0.1104(4) 0.071(2) Uani 1 1 d . . . . .
H4 H -0.245247 -0.065079 0.092225 0.085 Uiso 1 1 calc R U . . .
C5 C -0.1995(4) 0.0103(3) 0.1340(4) 0.054(2) Uani 1 1 d . . . . .
H5 H -0.246664 0.027931 0.130162 0.065 Uiso 1 1 calc R U . . .
C6 C -0.1311(4) 0.0406(3) 0.1636(4) 0.0468(18) Uani 1 1 d . . . . .
C7 C 0.0038(4) -0.0730(3) 0.1393(4) 0.055(2) Uani 1 1 d . . . . .
H7 H -0.004755 -0.111823 0.126731 0.066 Uiso 1 1 calc R U . . .
C8 C -0.1400(4) 0.0979(3) 0.1849(4) 0.0492(19) Uani 1 1 d . . . . .
H8 H -0.190099 0.112926 0.168754 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1289(4) -0.0968(3) 0.1496(4) 0.057(2) Uani 1 1 d . . . . .
C10 C 0.1407(5) -0.1044(4) 0.0852(5) 0.079(3) Uani 1 1 d . . . . .
C11 C 0.1929(6) -0.1465(5) 0.0822(7) 0.101(4) Uani 1 1 d . . . . .
H11 H 0.199983 -0.154787 0.039168 0.122 Uiso 1 1 calc R U . . .
C12 C 0.2329(6) -0.1752(5) 0.1385(10) 0.133(6) Uani 1 1 d . . . . .
H12 H 0.269666 -0.202182 0.135345 0.159 Uiso 1 1 calc R U . . .
C13 C 0.2212(6) -0.1660(4) 0.2027(7) 0.103(4) Uani 1 1 d . . . . .
H13 H 0.249951 -0.186659 0.242319 0.124 Uiso 1 1 calc R U . . .
C14 C 0.1672(5) -0.1263(4) 0.2077(5) 0.077(3) Uani 1 1 d . . . . .
C15 C 0.0984(6) -0.0705(5) 0.0208(5) 0.098(3) Uani 1 1 d . . . . .
H15A H 0.043460 -0.074425 0.011425 0.147 Uiso 1 1 calc R U . . .
H15B H 0.111965 -0.084734 -0.018745 0.147 Uiso 1 1 calc R U . . .
H15C H 0.112558 -0.030379 0.028284 0.147 Uiso 1 1 calc R U . . .
C16 C 0.1506(7) -0.1179(5) 0.2749(6) 0.120(4) Uani 1 1 d . . . . .
H16A H 0.150422 -0.077311 0.284985 0.180 Uiso 1 1 calc R U . . .
H16B H 0.189868 -0.136874 0.312400 0.180 Uiso 1 1 calc R U . . .
H16C H 0.100787 -0.134173 0.270845 0.180 Uiso 1 1 calc R U . . .
C17 C -0.1090(4) 0.1875(3) 0.2319(4) 0.0501(19) Uani 1 1 d . . . . .
C18 C -0.0997(5) 0.2280(3) 0.1834(5) 0.064(2) Uani 1 1 d . . . . .
C19 C -0.1165(5) 0.2834(4) 0.1915(5) 0.078(3) Uani 1 1 d . . . . .
H19 H -0.111085 0.310964 0.159419 0.094 Uiso 1 1 calc R U . . .
C20 C -0.1404(5) 0.2996(4) 0.2439(7) 0.089(3) Uani 1 1 d . . . . .
H20 H -0.149865 0.338595 0.249147 0.107 Uiso 1 1 calc R U . . .
C21 C -0.1520(5) 0.2598(4) 0.2919(5) 0.080(3) Uani 1 1 d . . . . .
H21 H -0.171275 0.271619 0.327539 0.096 Uiso 1 1 calc R U . . .
C22 C -0.1342(4) 0.2022(4) 0.2851(4) 0.060(2) Uani 1 1 d . . . . .
C23 C -0.1459(5) 0.1584(4) 0.3347(5) 0.078(3) Uani 1 1 d . . . . .
H23A H -0.189806 0.134624 0.310907 0.116 Uiso 1 1 calc R U . . .
H23B H -0.155100 0.177490 0.373849 0.116 Uiso 1 1 calc R U . . .
H23C H -0.100420 0.134567 0.351537 0.116 Uiso 1 1 calc R U . . .
C24 C 0.4387(4) 0.0249(3) 0.1653(4) 0.0457(18) Uani 1 1 d . . . . .
C25 C 0.3725(4) 0.0018(3) 0.1773(4) 0.0478(19) Uani 1 1 d . . . . .
C26 C 0.3003(4) 0.0137(3) 0.1306(4) 0.056(2) Uani 1 1 d . . . . .
H26 H 0.256749 -0.002935 0.137497 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2913(4) 0.0492(4) 0.0743(4) 0.070(2) Uani 1 1 d . . . . .
H27 H 0.242227 0.057092 0.042901 0.084 Uiso 1 1 calc R U . . .
C28 C 0.3556(4) 0.0729(4) 0.0650(4) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.349679 0.098774 0.028031 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4288(4) 0.0600(3) 0.1083(4) 0.0502(19) Uani 1 1 d . . . . .
C30 C 0.4898(4) 0.0902(3) 0.0944(4) 0.053(2) Uani 1 1 d . . . . .
H30 H 0.475238 0.120623 0.062340 0.064 Uiso 1 1 calc R U . . .
C31 C 0.3735(4) -0.0353(3) 0.2355(4) 0.0480(19) Uani 1 1 d . . . . .
H31 H 0.329290 -0.057480 0.230344 0.058 Uiso 1 1 calc R U . . .
C32 C 0.6119(4) 0.1191(3) 0.1008(4) 0.0512(19) Uani 1 1 d . . . . .
C33 C 0.6304(4) 0.1081(4) 0.0416(4) 0.055(2) Uani 1 1 d . . . . .
C34 C 0.6803(5) 0.1441(4) 0.0245(5) 0.077(3) Uani 1 1 d . . . . .
H34 H 0.694808 0.136564 -0.015124 0.092 Uiso 1 1 calc R U . . .
C35 C 0.7087(5) 0.1905(5) 0.0642(6) 0.085(3) Uani 1 1 d . . . . .
H35 H 0.741577 0.215587 0.050911 0.103 Uiso 1 1 calc R U . . .
C36 C 0.6907(5) 0.2017(4) 0.1234(6) 0.077(3) Uani 1 1 d . . . . .
H36 H 0.712502 0.233543 0.151145 0.092 Uiso 1 1 calc R U . . .
C37 C 0.6409(4) 0.1667(3) 0.1428(5) 0.064(2) Uani 1 1 d . . . . .
C38 C 0.5987(5) 0.0579(4) -0.0036(4) 0.079(3) Uani 1 1 d . . . . .
H38A H 0.613024 0.023008 0.023482 0.118 Uiso 1 1 calc R U . . .
H38B H 0.619104 0.057136 -0.042213 0.118 Uiso 1 1 calc R U . . .
H38C H 0.543128 0.060844 -0.021490 0.118 Uiso 1 1 calc R U . . .
C39 C 0.6158(6) 0.1802(4) 0.2053(5) 0.084(3) Uani 1 1 d . . . . .
H39A H 0.562000 0.191021 0.189683 0.125 Uiso 1 1 calc R U . . .
H39B H 0.646408 0.211490 0.231469 0.125 Uiso 1 1 calc R U . . .
H39C H 0.622830 0.146577 0.234962 0.125 Uiso 1 1 calc R U . . .
C40 C 0.4187(4) -0.0829(4) 0.3391(5) 0.067(2) Uani 1 1 d . . . . .
C41 C 0.4225(5) -0.1392(4) 0.3250(7) 0.093(3) Uani 1 1 d . . . . .
C42 C 0.4178(7) -0.1786(7) 0.3732(11) 0.165(9) Uani 1 1 d . . . . .
H42 H 0.424006 -0.217318 0.363372 0.198 Uiso 1 1 calc R U . . .
C43 C 0.4062(10) -0.1678(10) 0.4289(14) 0.209(14) Uani 1 1 d . . . . .
H43 H 0.398333 -0.197146 0.457715 0.250 Uiso 1 1 calc R U . . .
C44 C 0.4050(7) -0.1085(9) 0.4479(7) 0.171(8) Uani 1 1 d . . . . .
H44 H 0.400179 -0.099854 0.491644 0.205 Uiso 1 1 calc R U . . .
C45 C 0.4108(5) -0.0620(6) 0.4040(5) 0.095(4) Uani 1 1 d . . . . .
C46 C 0.4059(7) -0.0003(6) 0.4176(6) 0.115(4) Uani 1 1 d . . . . .
H46A H 0.362297 0.016178 0.381899 0.173 Uiso 1 1 calc R U . . .
H46B H 0.452659 0.018612 0.416885 0.173 Uiso 1 1 calc R U . . .
H46C H 0.399547 0.004993 0.463006 0.173 Uiso 1 1 calc R U . . .
C47 C 0.4337(5) -0.1575(4) 0.2585(7) 0.109(4) Uani 1 1 d . . . . .
H47A H 0.391169 -0.144005 0.219429 0.163 Uiso 1 1 calc R U . . .
H47B H 0.436067 -0.199007 0.257183 0.163 Uiso 1 1 calc R U . . .
H47C H 0.481351 -0.141559 0.255651 0.163 Uiso 1 1 calc R U . . .
C48 C -0.0726(5) 0.2102(4) 0.1242(5) 0.075(3) Uani 1 1 d . . . . .
H48A H -0.107085 0.181495 0.096376 0.112 Uiso 1 1 calc R U . . .
H48B H -0.021206 0.194366 0.142546 0.112 Uiso 1 1 calc R U . . .
H48C H -0.071792 0.243264 0.095390 0.112 Uiso 1 1 calc R U . . .
C49 C 0.3533(6) 0.1524(6) 0.2461(7) 0.131(4) Uani 1 1 d . . . . .
H49A H 0.354749 0.114750 0.225269 0.158 Uiso 1 1 calc R U . . .
H49B H 0.388482 0.152387 0.294201 0.158 Uiso 1 1 calc R U . . .
C50 C 0.3743(8) 0.2002(7) 0.2028(8) 0.149(5) Uani 1 1 d . . . . .
H50A H 0.398407 0.232649 0.232620 0.179 Uiso 1 1 calc R U . . .
H50B H 0.409648 0.185931 0.179235 0.179 Uiso 1 1 calc R U . . .
C51 C 0.3028(8) 0.2168(6) 0.1533(8) 0.141(5) Uani 1 1 d . . . . .
H51A H 0.297265 0.200252 0.107460 0.169 Uiso 1 1 calc R U . . .
H51B H 0.299426 0.258564 0.148876 0.169 Uiso 1 1 calc R U . . .
C52 C 0.2427(6) 0.1947(5) 0.1803(6) 0.109(3) Uani 1 1 d . . . . .
H52A H 0.211159 0.226263 0.187864 0.130 Uiso 1 1 calc R U . . .
H52B H 0.209238 0.167923 0.146740 0.130 Uiso 1 1 calc R U . . .
C53 C 0.2478(8) 0.1152(8) 0.4406(6) 0.179(7) Uani 1 1 d . . . . .
H53A H 0.265590 0.077555 0.460619 0.214 Uiso 1 1 calc R U . . .
H53B H 0.191703 0.114114 0.420242 0.214 Uiso 1 1 calc R U . . .
C54 C 0.2705(9) 0.1589(8) 0.4941(7) 0.168(6) Uani 1 1 d . . . . .
H54A H 0.270715 0.144439 0.539658 0.201 Uiso 1 1 calc R U . . .
H54B H 0.237633 0.192922 0.481777 0.201 Uiso 1 1 calc R U . . .
C56 C 0.3489(7) 0.1588(6) 0.4228(6) 0.139(5) Uani 1 1 d . . . . .
H56A H 0.350142 0.194575 0.397831 0.167 Uiso 1 1 calc R U . . .
H56B H 0.393484 0.135589 0.423094 0.167 Uiso 1 1 calc R U . . .
C61 C 0.7421(9) 0.0803(9) 0.4519(8) 0.185(7) Uani 1 1 d . . . . .
H61A H 0.689873 0.070621 0.450924 0.223 Uiso 1 1 calc R U . . .
H61B H 0.738565 0.108182 0.414748 0.223 Uiso 1 1 calc R U . . .
C62 C 0.7861(9) 0.1053(8) 0.5210(8) 0.180(6) Uani 1 1 d . . . . .
H62A H 0.808328 0.142428 0.515563 0.215 Uiso 1 1 calc R U . . .
H62B H 0.753356 0.110074 0.550475 0.215 Uiso 1 1 calc R U . . .
C63 C 0.8413(11) 0.0661(7) 0.5481(8) 0.192(8) Uani 1 1 d . . . . .
H63A H 0.826323 0.040929 0.580265 0.231 Uiso 1 1 calc R U . . .
H63B H 0.889462 0.085211 0.574001 0.231 Uiso 1 1 calc R U . . .
C64 C 0.8516(9) 0.0329(8) 0.4912(7) 0.185(7) Uani 1 1 d . . . . .
H64A H 0.889317 0.050850 0.472829 0.222 Uiso 1 1 calc R U . . .
H64B H 0.868317 -0.006235 0.506227 0.222 Uiso 1 1 calc R U . . .
C65 C 0.8867(8) -0.0432(6) 0.3594(11) 0.182(7) Uani 1 1 d . . . . .
H65A H 0.925466 -0.045034 0.405731 0.219 Uiso 1 1 calc R U . . .
H65B H 0.881429 -0.003269 0.343570 0.219 Uiso 1 1 calc R U . . .
C66 C 0.8047(9) -0.1142(8) 0.3363(12) 0.218(10) Uani 1 1 d . . . . .
H66A H 0.751785 -0.117602 0.304871 0.261 Uiso 1 1 calc R U . . .
H66B H 0.812350 -0.142377 0.373862 0.261 Uiso 1 1 calc R U . . .
C67 C 0.9091(10) -0.0798(8) 0.3098(9) 0.175(6) Uani 1 1 d . . . . .
H67A H 0.903802 -0.059590 0.266079 0.210 Uiso 1 1 calc R U . . .
H67B H 0.961934 -0.093691 0.329848 0.210 Uiso 1 1 calc R U . . .
C68 C 0.8561(12) -0.1244(10) 0.2999(10) 0.235(10) Uani 1 1 d . . . . .
H68A H 0.827692 -0.128241 0.249999 0.282 Uiso 1 1 calc R U . . .
H68B H 0.883360 -0.160451 0.315907 0.282 Uiso 1 1 calc R U . . .
C55 C 0.3506(9) 0.1706(7) 0.4924(7) 0.160(5) Uani 1 1 d . U . . .
H55A H 0.364831 0.210603 0.504510 0.192 Uiso 1 1 calc R U . . .
H55B H 0.387863 0.145769 0.525546 0.192 Uiso 1 1 calc R U . . .
Cl1 Cl 0.10671(11) 0.07816(9) 0.08590(12) 0.0687(6) Uani 1 1 d . . . . .
Cl2 Cl 0.20636(11) 0.02877(9) 0.26810(11) 0.0663(6) Uani 1 1 d . . . . .
Cl3 Cl 0.10321(11) 0.16776(9) 0.26561(13) 0.0722(6) Uani 1 1 d . . . . .
Cl4 Cl 0.03381(10) 0.06033(8) 0.37277(9) 0.0555(5) Uani 1 1 d . . . . .
Cl5 Cl 0.62098(11) -0.05979(9) 0.35701(13) 0.0756(7) Uani 1 1 d . . . . .
Cl6 Cl 0.53534(11) 0.09097(8) 0.35262(10) 0.0593(5) Uani 1 1 d . . . . .
Cl7 Cl 0.61261(8) -0.06787(6) 0.12607(8) 0.0346(4) Uani 1 1 d . . . . .
Cl8 Cl 0.70704(11) 0.04269(10) 0.26285(11) 0.0679(6) Uani 1 1 d . . . . .
Co1 Co 0.09978(5) 0.02669(4) 0.17552(5) 0.0522(3) Uani 1 1 d . . . . .
Co2 Co 0.01683(5) 0.10108(4) 0.26886(5) 0.0535(3) Uani 1 1 d . . . . .
Co3 Co 0.52619(5) 0.00172(4) 0.30904(5) 0.0492(3) Uani 1 1 d . . . . .
Co4 Co 0.60044(5) 0.01404(4) 0.18158(5) 0.0488(3) Uani 1 1 d . . . . .
Li1 Li 0.2252(9) 0.1268(7) 0.2950(8) 0.078(4) Uani 1 1 d . . . . .
Li2 Li 0.7382(9) -0.0141(8) 0.3640(9) 0.096(4) Uani 1 1 d . . . . .
N1 N 0.0730(3) -0.0545(3) 0.1530(3) 0.0529(16) Uani 1 1 d . . . . .
N2 N -0.0894(3) 0.1303(2) 0.2224(3) 0.0481(15) Uani 1 1 d . . . . .
N3 N 0.5613(3) 0.0809(2) 0.1201(3) 0.0481(15) Uani 1 1 d . . . . .
N4 N 0.4276(3) -0.0406(2) 0.2918(3) 0.0454(15) Uani 1 1 d . . . . .
O1 O 0.0049(2) 0.04224(19) 0.1958(2) 0.0489(12) Uani 1 1 d . . . . .
O2 O 0.5076(2) 0.0120(2) 0.2087(2) 0.0488(12) Uani 1 1 d . . . . .
O3 O 0.2798(3) 0.1664(3) 0.2440(3) 0.0871(18) Uani 1 1 d . . . . .
O4 O 0.2805(4) 0.1288(3) 0.3900(3) 0.099(2) Uani 1 1 d . . . . .
O5 O 0.7785(5) 0.0332(4) 0.4418(4) 0.124(3) Uani 1 1 d . . . . .
O6 O 0.8164(4) -0.0643(3) 0.3616(5) 0.125(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.402(9) . ?
C1 C6 1.428(9) . ?
C1 O1 1.340(8) . ?
C2 C3 1.409(10) . ?
C2 C7 1.441(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.414(10) . ?
C6 C8 1.445(10) . ?
C7 H7 0.9500 . ?
C7 N1 1.300(9) . ?
C8 H8 0.9500 . ?
C8 N2 1.262(8) . ?
C9 C10 1.413(12) . ?
C9 C14 1.364(11) . ?
C9 N1 1.456(9) . ?
C10 C11 1.403(13) . ?
C10 C15 1.526(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.337(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.413(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(13) . ?
C14 C16 1.515(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.425(11) . ?
C17 C22 1.359(10) . ?
C17 N2 1.428(9) . ?
C18 C19 1.366(11) . ?
C18 C48 1.512(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.340(13) . ?
C20 H20 0.9500 . ?
C20 C21 1.423(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.417(12) . ?
C22 C23 1.512(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.437(9) . ?
C24 C29 1.391(9) . ?
C24 O2 1.336(8) . ?
C25 C26 1.402(10) . ?
C25 C31 1.472(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(10) . ?
C29 C30 1.442(9) . ?
C30 H30 0.9500 . ?
C30 N3 1.281(8) . ?
C31 H31 0.9500 . ?
C31 N4 1.268(9) . ?
C32 C33 1.384(10) . ?
C32 C37 1.411(11) . ?
C32 N3 1.445(9) . ?
C33 C34 1.381(11) . ?
C33 C38 1.500(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.364(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(13) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(11) . ?
C37 C39 1.528(12) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.365(13) . ?
C40 C45 1.466(14) . ?
C40 N4 1.435(10) . ?
C41 C42 1.378(16) . ?
C41 C47 1.503(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.25(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.45(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.442(17) . ?
C45 C46 1.491(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.558(16) . ?
C49 O3 1.391(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.442(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.488(14) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 O3 1.429(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.463(18) . ?
C53 O4 1.395(13) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.525(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.441(15) . ?
C56 O4 1.421(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.507(19) . ?
C61 O5 1.351(16) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.359(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.464(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 O5 1.408(14) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C67 1.49(2) . ?
C65 O6 1.412(13) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C68 1.408(19) . ?
C66 O6 1.277(15) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.41(2) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
Cl1 Co1 2.236(2) . ?
Cl2 Co1 2.258(2) . ?
Cl2 Li1 2.376(15) . ?
Cl3 Co2 2.263(2) . ?
Cl3 Li1 2.357(15) . ?
Cl4 Co2 2.259(2) . ?
Cl5 Co3 2.249(2) . ?
Cl5 Li2 2.391(17) . ?
Cl6 Co3 2.271(2) . ?
Cl7 Co4 2.2881(18) . ?
Cl8 Co4 2.242(2) . ?
Cl8 Li2 2.374(16) . ?
Co1 N1 1.995(6) . ?
Co1 O1 1.970(4) . ?
Co2 N2 2.017(6) . ?
Co2 O1 1.998(5) . ?
Co3 N4 2.015(6) . ?
Co3 O2 1.983(5) . ?
Co4 N3 2.002(6) . ?
Co4 O2 1.974(4) . ?
Li1 O3 1.915(18) . ?
Li1 O4 1.884(16) . ?
Li2 O5 1.89(2) . ?
Li2 O6 1.89(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
C2 C1 C6 118.9(6) . . ?
O1 C1 C2 121.1(6) . . ?
O1 C1 C6 119.9(6) . . ?
C1 C2 C3 120.6(6) . . ?
C1 C2 C7 126.4(6) . . ?
C3 C2 C7 112.9(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(7) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C8 125.5(6) . . ?
C5 C6 C1 119.1(7) . . ?
C5 C6 C8 115.3(6) . . ?
C2 C7 H7 116.7 . . ?
N1 C7 C2 126.7(7) . . ?
N1 C7 H7 116.7 . . ?
C6 C8 H8 116.1 . . ?
N2 C8 C6 127.8(7) . . ?
N2 C8 H8 116.1 . . ?
C10 C9 N1 117.2(8) . . ?
C14 C9 C10 123.5(8) . . ?
C14 C9 N1 119.3(8) . . ?
C9 C10 C15 123.1(8) . . ?
C11 C10 C9 116.6(10) . . ?
C11 C10 C15 120.4(10) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(11) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(10) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(11) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 C13 117.7(10) . . ?
C9 C14 C16 121.5(8) . . ?
C13 C14 C16 120.8(10) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 116.5(7) . . ?
C22 C17 C18 122.4(7) . . ?
C22 C17 N2 121.1(7) . . ?
C17 C18 C48 121.0(7) . . ?
C19 C18 C17 118.3(9) . . ?
C19 C18 C48 120.6(9) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(10) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(9) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.2(9) . . ?
C22 C21 H21 120.9 . . ?
C17 C22 C21 118.2(9) . . ?
C17 C22 C23 121.6(7) . . ?
C21 C22 C23 120.1(8) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 118.5(6) . . ?
O2 C24 C25 119.3(6) . . ?
O2 C24 C29 122.2(6) . . ?
C24 C25 C31 125.0(6) . . ?
C26 C25 C24 119.4(7) . . ?
C26 C25 C31 115.5(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(7) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.5(7) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.1(7) . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C28 120.1(6) . . ?
C24 C29 C30 123.9(6) . . ?
C28 C29 C30 115.7(7) . . ?
C29 C30 H30 116.2 . . ?
N3 C30 C29 127.7(7) . . ?
N3 C30 H30 116.2 . . ?
C25 C31 H31 116.8 . . ?
N4 C31 C25 126.4(6) . . ?
N4 C31 H31 116.8 . . ?
C33 C32 C37 121.9(7) . . ?
C33 C32 N3 119.2(7) . . ?
C37 C32 N3 119.0(7) . . ?
C32 C33 C38 121.8(7) . . ?
C34 C33 C32 118.6(8) . . ?
C34 C33 C38 119.6(8) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(9) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.2(9) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(9) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C39 121.0(7) . . ?
C36 C37 C32 117.3(9) . . ?
C36 C37 C39 121.6(9) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 123.0(10) . . ?
C41 C40 N4 120.5(9) . . ?
N4 C40 C45 116.3(8) . . ?
C40 C41 C42 119.1(14) . . ?
C40 C41 C47 120.2(10) . . ?
C42 C41 C47 120.7(13) . . ?
C41 C42 H42 117.2 . . ?
C43 C42 C41 126(2) . . ?
C43 C42 H42 117.2 . . ?
C42 C43 H43 121.3 . . ?
C42 C43 C44 117.4(17) . . ?
C44 C43 H43 121.3 . . ?
C43 C44 H44 118.1 . . ?
C45 C44 C43 123.8(16) . . ?
C45 C44 H44 118.1 . . ?
C40 C45 C46 121.8(9) . . ?
C44 C45 C40 110.8(13) . . ?
C44 C45 C46 127.3(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C18 C48 H48A 109.5 . . ?
C18 C48 H48B 109.5 . . ?
C18 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 109.0 . . ?
C50 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
O3 C49 H49A 111.1 . . ?
O3 C49 H49B 111.1 . . ?
O3 C49 C50 103.5(10) . . ?
C49 C50 H50A 110.8 . . ?
C49 C50 H50B 110.8 . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 C49 104.6(11) . . ?
C51 C50 H50A 110.8 . . ?
C51 C50 H50B 110.8 . . ?
C50 C51 H51A 110.5 . . ?
C50 C51 H51B 110.5 . . ?
C50 C51 C52 106.1(12) . . ?
H51A C51 H51B 108.7 . . ?
C52 C51 H51A 110.5 . . ?
C52 C51 H51B 110.5 . . ?
C51 C52 H52A 110.2 . . ?
C51 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
O3 C52 C51 107.5(10) . . ?
O3 C52 H52A 110.2 . . ?
O3 C52 H52B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C54 C53 H53A 110.2 . . ?
C54 C53 H53B 110.2 . . ?
O4 C53 H53A 110.2 . . ?
O4 C53 H53B 110.2 . . ?
O4 C53 C54 107.7(12) . . ?
C53 C54 H54A 111.9 . . ?
C53 C54 H54B 111.9 . . ?
C53 C54 C55 99.1(11) . . ?
H54A C54 H54B 109.6 . . ?
C55 C54 H54A 111.9 . . ?
C55 C54 H54B 111.9 . . ?
H56A C56 H56B 108.5 . . ?
C55 C56 H56A 110.3 . . ?
C55 C56 H56B 110.3 . . ?
O4 C56 H56A 110.3 . . ?
O4 C56 H56B 110.3 . . ?
O4 C56 C55 107.1(10) . . ?
H61A C61 H61B 108.4 . . ?
C62 C61 H61A 110.0 . . ?
C62 C61 H61B 110.0 . . ?
O5 C61 H61A 110.0 . . ?
O5 C61 H61B 110.0 . . ?
O5 C61 C62 108.4(14) . . ?
C61 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
C63 C62 C61 103.2(15) . . ?
C63 C62 H62A 111.1 . . ?
C63 C62 H62B 111.1 . . ?
C62 C63 H63A 110.0 . . ?
C62 C63 H63B 110.0 . . ?
C62 C63 C64 108.3(15) . . ?
H63A C63 H63B 108.4 . . ?
C64 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
C63 C64 H64A 111.2 . . ?
C63 C64 H64B 111.2 . . ?
H64A C64 H64B 109.1 . . ?
O5 C64 C63 103.0(13) . . ?
O5 C64 H64A 111.2 . . ?
O5 C64 H64B 111.2 . . ?
H65A C65 H65B 108.7 . . ?
C67 C65 H65A 110.5 . . ?
C67 C65 H65B 110.5 . . ?
O6 C65 H65A 110.5 . . ?
O6 C65 H65B 110.5 . . ?
O6 C65 C67 106.3(14) . . ?
H66A C66 H66B 108.4 . . ?
C68 C66 H66A 110.0 . . ?
C68 C66 H66B 110.0 . . ?
O6 C66 H66A 110.0 . . ?
O6 C66 H66B 110.0 . . ?
O6 C66 C68 108.5(15) . . ?
C65 C67 H67A 111.5 . . ?
C65 C67 H67B 111.5 . . ?
H67A C67 H67B 109.3 . . ?
C68 C67 C65 101.4(15) . . ?
C68 C67 H67A 111.5 . . ?
C68 C67 H67B 111.5 . . ?
C66 C68 C67 110.9(17) . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C54 C55 H55A 110.5 . . ?
C54 C55 H55B 110.5 . . ?
C56 C55 C54 106.0(12) . . ?
C56 C55 H55A 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
Co1 Cl2 Li1 103.8(4) . . ?
Co2 Cl3 Li1 109.9(4) . . ?
Co3 Cl5 Li2 107.8(4) . . ?
Co4 Cl8 Li2 112.7(4) . . ?
Cl1 Co1 Cl2 114.18(9) . . ?
N1 Co1 Cl1 114.06(19) . . ?
N1 Co1 Cl2 107.53(19) . . ?
O1 Co1 Cl1 111.22(15) . . ?
O1 Co1 Cl2 114.98(15) . . ?
O1 Co1 N1 93.1(2) . . ?
Cl4 Co2 Cl3 115.90(9) . . ?
N2 Co2 Cl3 110.16(18) . . ?
N2 Co2 Cl4 114.12(17) . . ?
O1 Co2 Cl3 111.77(15) . . ?
O1 Co2 Cl4 110.82(15) . . ?
O1 Co2 N2 91.6(2) . . ?
Cl5 Co3 Cl6 118.51(9) . . ?
N4 Co3 Cl5 107.26(17) . . ?
N4 Co3 Cl6 118.53(17) . . ?
O2 Co3 Cl5 112.50(15) . . ?
O2 Co3 Cl6 104.97(16) . . ?
O2 Co3 N4 91.9(2) . . ?
Cl8 Co4 Cl7 114.70(8) . . ?
N3 Co4 Cl7 115.29(18) . . ?
N3 Co4 Cl8 106.52(18) . . ?
O2 Co4 Cl7 110.68(15) . . ?
O2 Co4 Cl8 116.27(15) . . ?
O2 Co4 N3 91.2(2) . . ?
Cl3 Li1 Cl2 106.4(6) . . ?
O3 Li1 Cl2 114.4(7) . . ?
O3 Li1 Cl3 107.2(8) . . ?
O4 Li1 Cl2 104.7(8) . . ?
O4 Li1 Cl3 114.5(7) . . ?
O4 Li1 O3 109.9(8) . . ?
Cl8 Li2 Cl5 103.9(6) . . ?
O5 Li2 Cl5 115.1(9) . . ?
O5 Li2 Cl8 108.6(8) . . ?
O6 Li2 Cl5 114.2(8) . . ?
O6 Li2 Cl8 107.8(9) . . ?
O6 Li2 O5 106.9(8) . . ?
C7 N1 C9 115.5(6) . . ?
C7 N1 Co1 121.9(5) . . ?
C9 N1 Co1 122.6(5) . . ?
C8 N2 C17 118.9(6) . . ?
C8 N2 Co2 120.3(5) . . ?
C17 N2 Co2 120.8(5) . . ?
C30 N3 C32 117.4(6) . . ?
C30 N3 Co4 120.8(5) . . ?
C32 N3 Co4 121.7(4) . . ?
C31 N4 C40 116.8(6) . . ?
C31 N4 Co3 121.4(5) . . ?
C40 N4 Co3 121.4(5) . . ?
C1 O1 Co1 124.2(4) . . ?
C1 O1 Co2 122.5(4) . . ?
Co1 O1 Co2 113.2(2) . . ?
C24 O2 Co3 121.8(4) . . ?
C24 O2 Co4 123.0(4) . . ?
Co4 O2 Co3 114.5(2) . . ?
C49 O3 C52 108.7(9) . . ?
C49 O3 Li1 123.6(9) . . ?
C52 O3 Li1 122.6(7) . . ?
C53 O4 C56 107.5(8) . . ?
C53 O4 Li1 122.4(8) . . ?
C56 O4 Li1 127.4(8) . . ?
C61 O5 C64 108.1(12) . . ?
C61 O5 Li2 122.0(10) . . ?
C64 O5 Li2 129.1(11) . . ?
C65 O6 Li2 120.5(9) . . ?
C66 O6 C65 110.5(12) . . ?
C66 O6 Li2 123.9(10) . . ?

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
C1 C2 C3 C4 0.6(13) . . . . ?
C1 C2 C7 N1 -9.0(13) . . . . ?
C1 C6 C8 N2 -16.4(12) . . . . ?
C2 C1 C6 C5 -0.8(10) . . . . ?
C2 C1 C6 C8 -177.1(7) . . . . ?
C2 C1 O1 Co1 25.3(9) . . . . ?
C2 C1 O1 Co2 -151.1(5) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C2 C7 N1 C9 177.8(7) . . . . ?
C2 C7 N1 Co1 -3.1(11) . . . . ?
C3 C2 C7 N1 170.7(8) . . . . ?
C3 C4 C5 C6 -2.4(12) . . . . ?
C4 C5 C6 C1 2.4(11) . . . . ?
C4 C5 C6 C8 179.0(7) . . . . ?
C5 C6 C8 N2 167.3(7) . . . . ?
C6 C1 C2 C3 -0.6(11) . . . . ?
C6 C1 C2 C7 179.0(7) . . . . ?
C6 C1 O1 Co1 -156.8(5) . . . . ?
C6 C1 O1 Co2 26.8(9) . . . . ?
C6 C8 N2 C17 174.0(7) . . . . ?
C6 C8 N2 Co2 -6.8(10) . . . . ?
C7 C2 C3 C4 -179.1(8) . . . . ?
C9 C10 C11 C12 -4.2(15) . . . . ?
C10 C9 C14 C13 0.3(13) . . . . ?
C10 C9 C14 C16 -177.9(9) . . . . ?
C10 C9 N1 C7 89.8(9) . . . . ?
C10 C9 N1 Co1 -89.2(8) . . . . ?
C10 C11 C12 C13 3.1(18) . . . . ?
C11 C12 C13 C14 -0.1(18) . . . . ?
C12 C13 C14 C9 -1.6(15) . . . . ?
C12 C13 C14 C16 176.6(10) . . . . ?
C14 C9 C10 C11 2.5(13) . . . . ?
C14 C9 C10 C15 -178.9(9) . . . . ?
C14 C9 N1 C7 -90.7(9) . . . . ?
C14 C9 N1 Co1 90.3(8) . . . . ?
C15 C10 C11 C12 177.2(10) . . . . ?
C17 C18 C19 C20 0.6(13) . . . . ?
C18 C17 C22 C21 0.4(11) . . . . ?
C18 C17 C22 C23 178.2(7) . . . . ?
C18 C17 N2 C8 -90.1(8) . . . . ?
C18 C17 N2 Co2 90.7(7) . . . . ?
C18 C19 C20 C21 -2.3(14) . . . . ?
C19 C20 C21 C22 2.9(13) . . . . ?
C20 C21 C22 C17 -1.9(12) . . . . ?
C20 C21 C22 C23 -179.7(8) . . . . ?
C22 C17 C18 C19 0.3(11) . . . . ?
C22 C17 C18 C48 -179.2(7) . . . . ?
C22 C17 N2 C8 90.7(9) . . . . ?
C22 C17 N2 Co2 -88.5(7) . . . . ?
C24 C25 C26 C27 -2.6(11) . . . . ?
C24 C25 C31 N4 19.7(12) . . . . ?
C24 C29 C30 N3 17.2(13) . . . . ?
C25 C24 C29 C28 1.1(11) . . . . ?
C25 C24 C29 C30 173.7(7) . . . . ?
C25 C24 O2 Co3 -35.1(8) . . . . ?
C25 C24 O2 Co4 155.1(5) . . . . ?
C25 C26 C27 C28 0.1(12) . . . . ?
C25 C31 N4 C40 -174.9(7) . . . . ?
C25 C31 N4 Co3 -1.9(10) . . . . ?
C26 C25 C31 N4 -161.3(7) . . . . ?
C26 C27 C28 C29 3.2(13) . . . . ?
C27 C28 C29 C24 -3.8(12) . . . . ?
C27 C28 C29 C30 -176.9(8) . . . . ?
C28 C29 C30 N3 -170.0(8) . . . . ?
C29 C24 C25 C26 1.9(10) . . . . ?
C29 C24 C25 C31 -179.2(7) . . . . ?
C29 C24 O2 Co3 145.1(6) . . . . ?
C29 C24 O2 Co4 -24.8(9) . . . . ?
C29 C30 N3 C32 -176.7(7) . . . . ?
C29 C30 N3 Co4 5.6(11) . . . . ?
C31 C25 C26 C27 178.4(7) . . . . ?
C32 C33 C34 C35 -2.0(12) . . . . ?
C33 C32 C37 C36 -1.8(11) . . . . ?
C33 C32 C37 C39 176.0(7) . . . . ?
C33 C32 N3 C30 -87.3(9) . . . . ?
C33 C32 N3 Co4 90.3(7) . . . . ?
C33 C34 C35 C36 2.1(14) . . . . ?
C34 C35 C36 C37 -2.1(14) . . . . ?
C35 C36 C37 C32 1.9(12) . . . . ?
C35 C36 C37 C39 -175.9(8) . . . . ?
C37 C32 C33 C34 1.8(11) . . . . ?
C37 C32 C33 C38 -179.0(7) . . . . ?
C37 C32 N3 C30 92.3(8) . . . . ?
C37 C32 N3 Co4 -90.0(7) . . . . ?
C38 C33 C34 C35 178.9(8) . . . . ?
C40 C41 C42 C43 4(2) . . . . ?
C41 C40 C45 C44 -2.1(12) . . . . ?
C41 C40 C45 C46 -179.2(9) . . . . ?
C41 C40 N4 C31 71.3(9) . . . . ?
C41 C40 N4 Co3 -101.7(8) . . . . ?
C41 C42 C43 C44 -7(3) . . . . ?
C42 C43 C44 C45 5(3) . . . . ?
C43 C44 C45 C40 -0.6(18) . . . . ?
C43 C44 C45 C46 176.3(14) . . . . ?
C45 C40 C41 C42 0.8(14) . . . . ?
C45 C40 C41 C47 -177.5(8) . . . . ?
C45 C40 N4 C31 -112.7(8) . . . . ?
C45 C40 N4 Co3 74.3(8) . . . . ?
C47 C41 C42 C43 -177.6(17) . . . . ?
C48 C18 C19 C20 -179.9(8) . . . . ?
C49 C50 C51 C52 17.3(16) . . . . ?
C50 C49 O3 C52 30.3(13) . . . . ?
C50 C49 O3 Li1 -174.4(9) . . . . ?
C50 C51 C52 O3 0.2(15) . . . . ?
C51 C52 O3 C49 -20.3(13) . . . . ?
C51 C52 O3 Li1 -175.9(9) . . . . ?
C53 C54 C55 C56 29.2(17) . . . . ?
C54 C53 O4 C56 29.0(16) . . . . ?
C54 C53 O4 Li1 -133.8(11) . . . . ?
C61 C62 C63 C64 22(2) . . . . ?
C62 C61 O5 C64 -14(2) . . . . ?
C62 C61 O5 Li2 175.4(12) . . . . ?
C62 C63 C64 O5 -31(2) . . . . ?
C63 C64 O5 C61 26.3(19) . . . . ?
C63 C64 O5 Li2 -163.4(12) . . . . ?
C65 C67 C68 C66 3(3) . . . . ?
C67 C65 O6 C66 17(2) . . . . ?
C67 C65 O6 Li2 -139.0(13) . . . . ?
C68 C66 O6 C65 -15(3) . . . . ?
C68 C66 O6 Li2 140.0(16) . . . . ?
C55 C56 O4 C53 -8.7(17) . . . . ?
C55 C56 O4 Li1 152.9(12) . . . . ?
Cl2 Li1 O4 C53 -71.9(13) . . . . ?
Cl2 Li1 O4 C56 129.0(11) . . . . ?
Cl3 Li1 O4 C53 44.2(15) . . . . ?
Cl3 Li1 O4 C56 -115.0(11) . . . . ?
Cl5 Li2 O5 C61 -64.0(15) . . . . ?
Cl5 Li2 O5 C64 126.9(13) . . . . ?
Cl5 Li2 O6 C65 174.6(12) . . . . ?
Cl5 Li2 O6 C66 22.3(19) . . . . ?
Cl8 Li2 O5 C61 51.9(16) . . . . ?
Cl8 Li2 O5 C64 -117.2(13) . . . . ?
Cl8 Li2 O6 C65 59.7(15) . . . . ?
Cl8 Li2 O6 C66 -92.6(17) . . . . ?
N1 C9 C10 C11 -178.1(7) . . . . ?
N1 C9 C10 C15 0.5(12) . . . . ?
N1 C9 C14 C13 -179.1(8) . . . . ?
N1 C9 C14 C16 2.6(13) . . . . ?
N2 C17 C18 C19 -178.8(7) . . . . ?
N2 C17 C18 C48 1.7(10) . . . . ?
N2 C17 C22 C21 179.5(7) . . . . ?
N2 C17 C22 C23 -2.7(11) . . . . ?
N3 C32 C33 C34 -178.5(7) . . . . ?
N3 C32 C33 C38 0.6(11) . . . . ?
N3 C32 C37 C36 178.6(7) . . . . ?
N3 C32 C37 C39 -3.6(11) . . . . ?
N4 C40 C41 C42 176.5(9) . . . . ?
N4 C40 C41 C47 -1.8(12) . . . . ?
N4 C40 C45 C44 -178.0(8) . . . . ?
N4 C40 C45 C46 4.9(13) . . . . ?
O1 C1 C2 C3 177.3(7) . . . . ?
O1 C1 C2 C7 -3.0(12) . . . . ?
O1 C1 C6 C5 -178.8(6) . . . . ?
O1 C1 C6 C8 5.0(11) . . . . ?
O2 C24 C25 C26 -177.9(7) . . . . ?
O2 C24 C25 C31 1.0(11) . . . . ?
O2 C24 C29 C28 -179.0(7) . . . . ?
O2 C24 C29 C30 -6.4(12) . . . . ?
O3 C49 C50 C51 -29.5(15) . . . . ?
O3 Li1 O4 C53 164.8(12) . . . . ?
O3 Li1 O4 C56 5.7(15) . . . . ?
O4 C53 C54 C55 -35.3(16) . . . . ?
O4 C56 C55 C54 -13.7(18) . . . . ?
O5 C61 C62 C63 -6(2) . . . . ?
O5 Li2 O6 C65 -56.9(15) . . . . ?
O5 Li2 O6 C66 150.8(16) . . . . ?
O6 C65 C67 C68 -11(2) . . . . ?
O6 C66 C68 C67 7(3) . . . . ?
O6 Li2 O5 C61 168.0(13) . . . . ?
O6 Li2 O5 C64 -1.0(17) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.163 0.250 -0.192 826 191 ' '
2 -0.183 0.750 0.171 826 191 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
