#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:42:24 +0300 (Wed, 05 May 2021) $
#$Revision: 264906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/68/7706829.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706829
loop_
_publ_author_name
'Chen, Xue-Meng'
'Huang, Li-Cheng'
'Gao, Wei'
_publ_section_title
;
 One-pot synthesis of cobalt complexes with
 2,6-bis(arylimino)phenoxyl/phenthioxyl ligands and catalysis on isoprene
 polymerization.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5218
_journal_page_last               5225
_journal_paper_doi               10.1039/d1dt00371b
_journal_volume                  50
_journal_year                    2021
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-05 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.843(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.092(5)
_cell_length_b                   17.586(5)
_cell_length_c                   19.569(6)
_cell_measurement_reflns_used    5703
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      24.58
_cell_measurement_theta_min      2.20
_cell_volume                     5241(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_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)'
_diffrn_ambient_temperature      184.65
_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_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
_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_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_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
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.105
_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_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0758
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6677
_reflns_number_total             10327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00371b2.cif
_cod_data_source_block           Complex_4b
_cod_depositor_comments
'Adding full bibliography for 7706827--7706830.cif.'
_cod_database_code               7706829
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.879
_shelx_estimated_absorpt_t_min   0.851
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . . . .
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'
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) . . ?
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) . ?
