#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:19:27 +0300 (Tue, 05 May 2020) $
#$Revision: 251623 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703860.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_7703860
loop_
_publ_author_name
'Huang, Li-Cheng'
'Zhang, Jing-Shun'
'Jia, Teng'
'Mu, Ying'
'Gao, Wei'
_publ_section_title
;
 Bis(imino)aryl NCN pincer cobalt complexes: synthesis and
 disproportionation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5219
_journal_page_last               5227
_journal_paper_doi               10.1039/d0dt00747a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C32 H39 Cl3 Co2 N2, C16 H32 Li O4'
_chemical_formula_sum            'C48 H71 Cl3 Co2 Li N2 O4'
_chemical_formula_weight         971.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2019-12-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                101.3510(10)
_cell_angle_beta                 105.3260(10)
_cell_angle_gamma                109.0460(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2848(7)
_cell_length_b                   13.9972(9)
_cell_length_c                   18.1516(12)
_cell_measurement_reflns_used    4082
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.48
_cell_volume                     2484.6(3)
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0189
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12989
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.619
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   none
_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    1.298
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         8651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0413
_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)+(0.0564P)²+0.4419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6582
_reflns_number_total             8651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00747a2.cif
_cod_data_source_block           2d
_cod_depositor_comments
'Adding full bibliography for 7703856--7703861.cif.'
_cod_database_code               7703860
_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   0.880
_shelx_estimated_absorpt_t_min   0.859
_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.a Ternary CH refined with riding coordinates:
 C30(H30), C15(H15), C27(H27), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C45(H45A,H45B), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C41(H41A,H41B), C39(H39A,H39B), C33(H33A,H33B),
 C35(H35A,H35B), C48(H48A,H48B), C37(H37A,H37B), C38(H38A,H38B), C34(H34A,H34B),
  C47(H47A,H47B), C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C8(H8), C7(H7), C3(H3), C23(H23), C25(H25), C11(H11), C13(H13),
 C12(H12), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C20(H20A,H20B,H20C), C16(H16A,H16B,H16C), C32(H32A,H32B,H32C), C19(H19A,
 H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.35665(4) 0.39086(3) 0.15071(2) 0.02774(11) Uani 1 1 d . . . . .
Co2 Co 0.63226(4) 0.72561(3) 0.38506(2) 0.03152(11) Uani 1 1 d . . . . .
Cl1 Cl 0.51720(8) 0.77872(6) 0.45636(5) 0.0466(2) Uani 1 1 d . . . . .
Cl3 Cl 0.67295(9) 0.81756(6) 0.29953(5) 0.0517(2) Uani 1 1 d . . . . .
Cl2 Cl 0.80759(8) 0.70660(7) 0.46502(5) 0.0531(2) Uani 1 1 d . . . . .
C24 C 0.3793(3) 0.4707(2) 0.06321(17) 0.0380(7) Uani 1 1 d . . . . .
H24 H 0.3493 0.4462 0.0074 0.046 Uiso 1 1 calc R . . . .
N2 N 0.5096(2) 0.56869(17) 0.31633(12) 0.0294(5) Uani 1 1 d . . . . .
O2 O 1.1111(2) 0.81648(16) 0.65359(12) 0.0454(5) Uani 1 1 d . . . . .
N1 N 0.2506(2) 0.24738(16) 0.08445(12) 0.0284(5) Uani 1 1 d . . . . .
C21 C 0.4664(3) 0.53810(19) 0.23013(15) 0.0285(6) Uani 1 1 d . . . . .
C36 C 1.1134(3) 0.9448(3) 0.49768(18) 0.0449(8) Uani 1 1 d . . . . .
H36A H 1.1550 1.0157 0.5360 0.054 Uiso 1 1 calc R . . . .
H36B H 1.0308 0.9057 0.5046 0.054 Uiso 1 1 calc R . . . .
O1 O 1.3943(2) 0.88356(17) 0.66130(13) 0.0528(6) Uani 1 1 d . . . . .
O3 O 1.1747(2) 0.66828(18) 0.53407(13) 0.0546(6) Uani 1 1 d . . . . .
O4 O 1.2018(2) 0.89129(19) 0.50918(13) 0.0507(6) Uani 1 1 d . . . . .
C8 C 0.2154(3) 0.1776(2) 0.12206(15) 0.0296(6) Uani 1 1 d . . . . .
H8 H 0.1627 0.1058 0.0953 0.036 Uiso 1 1 calc R . . . .
C7 C 0.4755(3) 0.4981(2) 0.35187(15) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.5073 0.5237 0.4077 0.036 Uiso 1 1 calc R . . . .
C2 C 0.2651(3) 0.2215(2) 0.20726(15) 0.0272(6) Uani 1 1 d . . . . .
C30 C 0.6884(3) 0.5178(2) 0.24045(19) 0.0429(8) Uani 1 1 d . . . . .
H30 H 0.6992 0.5390 0.2974 0.051 Uiso 1 1 calc R . . . .
C22 C 0.5522(3) 0.5107(2) 0.19220(16) 0.0328(6) Uani 1 1 d . . . . .
C3 C 0.2415(3) 0.1654(2) 0.26098(16) 0.0325(6) Uani 1 1 d . . . . .
H3 H 0.1904 0.0925 0.2420 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3951(3) 0.3851(2) 0.31718(15) 0.0285(6) Uani 1 1 d . . . . .
C26 C 0.3390(3) 0.5352(2) 0.18570(16) 0.0320(6) Uani 1 1 d . . . . .
C23 C 0.5048(3) 0.4762(2) 0.10789(17) 0.0377(7) Uani 1 1 d . . . . .
H23 H 0.5574 0.4567 0.0813 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4179(3) 0.2063(2) -0.00398(19) 0.0444(8) Uani 1 1 d . . . . .
H15 H 0.4490 0.2535 0.0510 0.053 Uiso 1 1 calc R . . . .
C1 C 0.3415(2) 0.3324(2) 0.23329(15) 0.0267(6) Uani 1 1 d . . . . .
C14 C 0.0660(3) 0.2030(2) -0.04042(17) 0.0425(8) Uani 1 1 d . . . . .
C9 C 0.1960(3) 0.2123(2) -0.00244(15) 0.0337(7) Uani 1 1 d . . . . .
C27 C 0.2519(3) 0.5678(2) 0.22739(17) 0.0384(7) Uani 1 1 d . . . . .
H27 H 0.2762 0.5586 0.2807 0.046 Uiso 1 1 calc R . . . .
C25 C 0.2980(3) 0.5013(2) 0.10098(16) 0.0372(7) Uani 1 1 d . . . . .
H25 H 0.2166 0.4994 0.0700 0.045 Uiso 1 1 calc R . . . .
C10 C 0.2765(3) 0.1941(2) -0.04600(17) 0.0388(7) Uani 1 1 d . . . . .
C18 C -0.0188(3) 0.2284(2) 0.00662(18) 0.0456(8) Uani 1 1 d . . . . .
H18 H 0.0407 0.2664 0.0626 0.055 Uiso 1 1 calc R . . . .
C45 C 1.4375(3) 0.8612(3) 0.7337(2) 0.0613(10) Uani 1 1 d . . . . .
H45A H 1.4865 0.8163 0.7288 0.074 Uiso 1 1 calc R . . . .
H45B H 1.3616 0.8256 0.7480 0.074 Uiso 1 1 calc R . . . .
C11 C 0.2197(4) 0.1622(3) -0.12964(19) 0.0562(10) Uani 1 1 d . . . . .
H11 H 0.2701 0.1484 -0.1602 0.067 Uiso 1 1 calc R . . . .
C40 C 1.2745(4) 0.6249(3) 0.5464(2) 0.0562(9) Uani 1 1 d . . . . .
H40A H 1.2704 0.5895 0.5871 0.067 Uiso 1 1 calc R . . . .
H40B H 1.3632 0.6811 0.5641 0.067 Uiso 1 1 calc R . . . .
C28 C 0.1020(3) 0.5009(3) 0.1835(2) 0.0549(9) Uani 1 1 d . . . . .
H28A H 0.0736 0.5134 0.1329 0.082 Uiso 1 1 calc GR . . . .
H28B H 0.0532 0.5203 0.2156 0.082 Uiso 1 1 calc GR . . . .
H28C H 0.0849 0.4270 0.1744 0.082 Uiso 1 1 calc GR . . . .
C42 C 1.0451(4) 0.7564(3) 0.7539(2) 0.0616(10) Uani 1 1 d . . . . .
H42A H 1.1011 0.7256 0.7822 0.074 Uiso 1 1 calc R . . . .
H42B H 0.9599 0.7326 0.7620 0.074 Uiso 1 1 calc R . . . .
C13 C 0.0141(4) 0.1698(3) -0.12439(19) 0.0563(9) Uani 1 1 d . . . . .
H13 H -0.0735 0.1604 -0.1511 0.068 Uiso 1 1 calc R . . . .
C43 C 1.1139(4) 0.8772(3) 0.7834(2) 0.0609(10) Uani 1 1 d . . . . .
H43A H 1.0659 0.9082 0.8108 0.073 Uiso 1 1 calc R . . . .
H43B H 1.2056 0.9013 0.8194 0.073 Uiso 1 1 calc R . . . .
C44 C 1.1092(4) 0.9053(3) 0.7068(2) 0.0569(9) Uani 1 1 d . . . . .
H44A H 1.0280 0.9160 0.6846 0.068 Uiso 1 1 calc R . . . .
H44B H 1.1861 0.9696 0.7166 0.068 Uiso 1 1 calc R . . . .
C41 C 1.0245(4) 0.7253(3) 0.6662(2) 0.0582(9) Uani 1 1 d . . . . .
H41A H 1.0475 0.6650 0.6515 0.070 Uiso 1 1 calc R . . . .
H41B H 0.9317 0.7062 0.6340 0.070 Uiso 1 1 calc R . . . .
C39 C 1.2466(4) 0.5476(3) 0.4685(2) 0.0634(10) Uani 1 1 d . . . . .
H39A H 1.2052 0.4751 0.4685 0.076 Uiso 1 1 calc R . . . .
H39B H 1.3283 0.5571 0.4571 0.076 Uiso 1 1 calc R . . . .
C12 C 0.0918(4) 0.1508(3) -0.1677(2) 0.0656(11) Uani 1 1 d . . . . .
H12 H 0.0569 0.1301 -0.2235 0.079 Uiso 1 1 calc R . . . .
C17 C 0.4230(4) 0.1002(3) 0.0016(2) 0.0659(10) Uani 1 1 d . . . . .
H17A H 0.3693 0.0723 0.0316 0.099 Uiso 1 1 calc GR . . . .
H17B H 0.5140 0.1106 0.0281 0.099 Uiso 1 1 calc GR . . . .
H17C H 0.3889 0.0509 -0.0515 0.099 Uiso 1 1 calc GR . . . .
C29 C 0.2835(4) 0.6855(2) 0.2392(2) 0.0559(9) Uani 1 1 d . . . . .
H29A H 0.3770 0.7264 0.2700 0.084 Uiso 1 1 calc GR . . . .
H29B H 0.2307 0.7071 0.2672 0.084 Uiso 1 1 calc GR . . . .
H29C H 0.2627 0.6971 0.1878 0.084 Uiso 1 1 calc GR . . . .
C33 C 1.2716(4) 0.9069(3) 0.4540(2) 0.0650(10) Uani 1 1 d . . . . .
H33A H 1.3025 0.8507 0.4416 0.078 Uiso 1 1 calc R . . . .
H33B H 1.3481 0.9748 0.4760 0.078 Uiso 1 1 calc R . . . .
C31 C 0.7028(4) 0.4122(3) 0.2212(2) 0.0660(11) Uani 1 1 d . . . . .
H31A H 0.6334 0.3594 0.2301 0.099 Uiso 1 1 calc GR . . . .
H31B H 0.7888 0.4203 0.2553 0.099 Uiso 1 1 calc GR . . . .
H31C H 0.6952 0.3903 0.1660 0.099 Uiso 1 1 calc GR . . . .
C20 C -0.1265(4) 0.1271(3) 0.0058(2) 0.0659(11) Uani 1 1 d . . . . .
H20A H -0.1838 0.0861 -0.0487 0.099 Uiso 1 1 calc GR . . . .
H20B H -0.1788 0.1458 0.0355 0.099 Uiso 1 1 calc GR . . . .
H20C H -0.0843 0.0858 0.0300 0.099 Uiso 1 1 calc GR . . . .
C35 C 1.0861(4) 0.9501(4) 0.4132(2) 0.0697(11) Uani 1 1 d . . . . .
H35A H 0.9920 0.9095 0.3809 0.084 Uiso 1 1 calc R . . . .
H35B H 1.1099 1.0232 0.4130 0.084 Uiso 1 1 calc R . . . .
C48 C 1.4982(4) 0.9766(3) 0.6636(2) 0.0670(11) Uani 1 1 d . . . . .
H48A H 1.4604 1.0211 0.6397 0.080 Uiso 1 1 calc R . . . .
H48B H 1.5517 0.9575 0.6342 0.080 Uiso 1 1 calc R . . . .
C16 C 0.5161(4) 0.2565(3) -0.0434(2) 0.0664(11) Uani 1 1 d . . . . .
H16A H 0.4970 0.2069 -0.0941 0.100 Uiso 1 1 calc GR . . . .
H16B H 0.6062 0.2745 -0.0090 0.100 Uiso 1 1 calc GR . . . .
H16C H 0.5068 0.3197 -0.0519 0.100 Uiso 1 1 calc GR . . . .
C32 C 0.7996(4) 0.6030(3) 0.2286(3) 0.0712(12) Uani 1 1 d . . . . .
H32A H 0.7940 0.5827 0.1737 0.107 Uiso 1 1 calc GR . . . .
H32B H 0.8850 0.6109 0.2634 0.107 Uiso 1 1 calc GR . . . .
H32C H 0.7899 0.6693 0.2413 0.107 Uiso 1 1 calc GR . . . .
C19 C -0.0842(4) 0.3010(3) -0.0233(2) 0.0697(11) Uani 1 1 d . . . . .
H19A H -0.0162 0.3644 -0.0224 0.105 Uiso 1 1 calc GR . . . .
H19B H -0.1301 0.3195 0.0112 0.105 Uiso 1 1 calc GR . . . .
H19C H -0.1470 0.2643 -0.0771 0.105 Uiso 1 1 calc GR . . . .
C37 C 1.0799(4) 0.6147(3) 0.4534(2) 0.0690(11) Uani 1 1 d . . . . .
H37A H 1.0501 0.6638 0.4309 0.083 Uiso 1 1 calc R . . . .
H37B H 1.0025 0.5571 0.4524 0.083 Uiso 1 1 calc R . . . .
C38 C 1.1519(4) 0.5737(3) 0.4083(2) 0.0770(12) Uani 1 1 d . . . . .
H38A H 1.2007 0.6269 0.3880 0.092 Uiso 1 1 calc R . . . .
H38B H 1.0905 0.5107 0.3634 0.092 Uiso 1 1 calc R . . . .
C34 C 1.1703(4) 0.9041(4) 0.3814(2) 0.0726(12) Uani 1 1 d . . . . .
H34A H 1.2129 0.9462 0.3518 0.087 Uiso 1 1 calc R . . . .
H34B H 1.1171 0.8317 0.3461 0.087 Uiso 1 1 calc R . . . .
C47 C 1.5813(4) 1.0333(3) 0.7490(3) 0.0884(15) Uani 1 1 d . . . . .
H47A H 1.6739 1.0437 0.7582 0.106 Uiso 1 1 calc R . . . .
H47B H 1.5775 1.1022 0.7651 0.106 Uiso 1 1 calc R . . . .
C46 C 1.5258(5) 0.9663(4) 0.7948(2) 0.0957(16) Uani 1 1 d . . . . .
H46A H 1.4749 0.9953 0.8210 0.115 Uiso 1 1 calc R . . . .
H46B H 1.5967 0.9605 0.8352 0.115 Uiso 1 1 calc R . . . .
Li1 Li 1.2156(6) 0.8171(4) 0.5859(3) 0.0477(13) Uani 1 1 d . . . . .
C5 C 0.3697(3) 0.3267(2) 0.37008(15) 0.0321(6) Uani 1 1 d . . . . .
H5 H 0.4047 0.3620 0.4250 0.039 Uiso 1 1 calc R . . . .
C4 C 0.2944(3) 0.2186(2) 0.34290(16) 0.0354(7) Uani 1 1 d . . . . .
H4 H 0.2791 0.1816 0.3791 0.042 Uiso 1 1 calc R . . . .
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
C24 Co1 C23 38.29(11) . . ?
N1 Co1 C24 101.63(10) . . ?
N1 Co1 C21 174.38(9) . . ?
N1 Co1 C22 142.21(10) . . ?
N1 Co1 C26 140.28(10) . . ?
N1 Co1 C23 113.76(10) . . ?
N1 Co1 C25 112.35(10) . . ?
C21 Co1 C24 83.94(10) . . ?
C21 Co1 C22 40.48(10) . . ?
C21 Co1 C26 40.83(11) . . ?
C21 Co1 C23 71.13(10) . . ?
C21 Co1 C25 71.56(11) . . ?
C22 Co1 C24 70.15(11) . . ?
C22 Co1 C23 38.55(10) . . ?
C22 Co1 C25 84.52(11) . . ?
C26 Co1 C24 70.77(11) . . ?
C26 Co1 C22 73.63(11) . . ?
C26 Co1 C23 84.86(11) . . ?
C26 Co1 C25 39.13(10) . . ?
C1 Co1 C24 175.18(11) . . ?
C1 Co1 N1 83.00(10) . . ?
C1 Co1 C21 91.41(11) . . ?
C1 Co1 C22 107.01(11) . . ?
C1 Co1 C26 104.82(11) . . ?
C1 Co1 C23 140.82(12) . . ?
C1 Co1 C25 138.52(11) . . ?
C25 Co1 C24 38.38(11) . . ?
C25 Co1 C23 69.88(12) . . ?
Cl1 Co2 Cl3 113.37(4) . . ?
Cl1 Co2 Cl2 110.88(3) . . ?
Cl3 Co2 Cl2 116.92(4) . . ?
N2 Co2 Cl1 105.62(6) . . ?
N2 Co2 Cl3 107.26(6) . . ?
N2 Co2 Cl2 101.35(7) . . ?
C23 C24 Co1 70.96(15) . . ?
C23 C24 C25 121.4(3) . . ?
C25 C24 Co1 70.64(15) . . ?
C21 N2 Co2 120.35(15) . . ?
C7 N2 Co2 119.43(17) . . ?
C7 N2 C21 120.2(2) . . ?
C44 O2 C41 104.7(2) . . ?
C44 O2 Li1 128.2(3) . . ?
C41 O2 Li1 126.9(3) . . ?
C8 N1 Co1 116.08(17) . . ?
C8 N1 C9 118.4(2) . . ?
C9 N1 Co1 125.25(16) . . ?
N2 C21 Co1 127.99(17) . . ?
C22 C21 Co1 73.18(15) . . ?
C22 C21 N2 118.4(2) . . ?
C22 C21 C26 122.7(2) . . ?
C26 C21 Co1 72.05(15) . . ?
C26 C21 N2 118.9(2) . . ?
O4 C36 C35 106.0(3) . . ?
C45 O1 C48 107.8(3) . . ?
C45 O1 Li1 124.4(3) . . ?
C48 O1 Li1 126.6(3) . . ?
C40 O3 C37 108.6(3) . . ?
C40 O3 Li1 122.3(3) . . ?
C37 O3 Li1 120.2(3) . . ?
C36 O4 C33 107.0(2) . . ?
C36 O4 Li1 122.9(2) . . ?
C33 O4 Li1 130.1(3) . . ?
N1 C8 C2 114.2(2) . . ?
N2 C7 C6 129.2(2) . . ?
C3 C2 C8 125.8(2) . . ?
C3 C2 C1 122.1(2) . . ?
C1 C2 C8 112.1(2) . . ?
C22 C30 C31 112.9(3) . . ?
C22 C30 C32 110.7(3) . . ?
C32 C30 C31 110.2(3) . . ?
C21 C22 Co1 66.34(14) . . ?
C21 C22 C30 121.8(2) . . ?
C30 C22 Co1 133.10(19) . . ?
C23 C22 Co1 71.80(16) . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 C30 120.9(3) . . ?
C4 C3 C2 119.8(2) . . ?
C1 C6 C7 122.9(2) . . ?
C5 C6 C7 117.5(2) . . ?
C5 C6 C1 119.6(2) . . ?
C21 C26 Co1 67.12(15) . . ?
C21 C26 C27 121.7(2) . . ?
C27 C26 Co1 132.20(19) . . ?
C25 C26 Co1 72.19(16) . . ?
C25 C26 C21 117.1(3) . . ?
C25 C26 C27 121.2(3) . . ?
C24 C23 Co1 70.74(16) . . ?
C24 C23 C22 120.9(3) . . ?
C22 C23 Co1 69.65(15) . . ?
C10 C15 C17 111.6(3) . . ?
C10 C15 C16 113.2(3) . . ?
C17 C15 C16 109.3(3) . . ?
C2 C1 Co1 114.55(18) . . ?
C2 C1 C6 117.2(2) . . ?
C6 C1 Co1 128.22(19) . . ?
C9 C14 C18 122.1(2) . . ?
C9 C14 C13 118.3(3) . . ?
C13 C14 C18 119.7(3) . . ?
C14 C9 N1 118.4(3) . . ?
C14 C9 C10 121.9(3) . . ?
C10 C9 N1 119.6(3) . . ?
C26 C27 C28 113.6(2) . . ?
C26 C27 C29 109.2(2) . . ?
C29 C27 C28 110.8(3) . . ?
C24 C25 Co1 70.97(16) . . ?
C24 C25 C26 120.5(3) . . ?
C26 C25 Co1 68.67(15) . . ?
C9 C10 C15 121.3(3) . . ?
C11 C10 C15 121.5(3) . . ?
C11 C10 C9 117.2(3) . . ?
C14 C18 C20 111.5(3) . . ?
C14 C18 C19 112.8(3) . . ?
C20 C18 C19 109.9(3) . . ?
O1 C45 C46 105.3(3) . . ?
C12 C11 C10 121.6(3) . . ?
O3 C40 C39 107.5(3) . . ?
C41 C42 C43 105.1(3) . . ?
C12 C13 C14 120.3(3) . . ?
C44 C43 C42 103.2(3) . . ?
O2 C44 C43 105.0(3) . . ?
O2 C41 C42 106.1(3) . . ?
C40 C39 C38 103.6(3) . . ?
C11 C12 C13 120.7(3) . . ?
O4 C33 C34 104.2(3) . . ?
C34 C35 C36 105.8(3) . . ?
O1 C48 C47 106.6(3) . . ?
O3 C37 C38 105.4(3) . . ?
C37 C38 C39 104.2(3) . . ?
C35 C34 C33 104.3(3) . . ?
C46 C47 C48 106.4(3) . . ?
C47 C46 C45 104.5(3) . . ?
O2 Li1 O3 106.1(3) . . ?
O1 Li1 O2 102.5(3) . . ?
O1 Li1 O3 109.6(3) . . ?
O4 Li1 O2 119.2(3) . . ?
O4 Li1 O1 108.0(3) . . ?
O4 Li1 O3 110.8(3) . . ?
C4 C5 C6 121.9(2) . . ?
C5 C4 C3 119.4(2) . . ?
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 C24 2.136(3) . ?
Co1 N1 1.906(2) . ?
Co1 C21 2.020(3) . ?
Co1 C22 2.111(3) . ?
Co1 C26 2.086(3) . ?
Co1 C23 2.139(3) . ?
Co1 C1 1.864(2) . ?
Co1 C25 2.132(3) . ?
Co2 Cl1 2.2480(9) . ?
Co2 Cl3 2.2484(8) . ?
Co2 Cl2 2.2516(9) . ?
Co2 N2 2.079(2) . ?
C24 C23 1.402(4) . ?
C24 C25 1.403(4) . ?
N2 C21 1.437(3) . ?
N2 C7 1.294(3) . ?
O2 C44 1.427(4) . ?
O2 C41 1.434(4) . ?
O2 Li1 1.914(6) . ?
N1 C8 1.315(3) . ?
N1 C9 1.446(3) . ?
C21 C22 1.432(4) . ?
C21 C26 1.434(4) . ?
C36 O4 1.427(4) . ?
C36 C35 1.504(4) . ?
O1 C45 1.408(4) . ?
O1 C48 1.424(4) . ?
O1 Li1 1.903(6) . ?
O3 C40 1.433(4) . ?
O3 C37 1.437(4) . ?
O3 Li1 1.951(6) . ?
O4 C33 1.436(4) . ?
O4 Li1 1.898(6) . ?
C8 C2 1.423(3) . ?
C7 C6 1.446(4) . ?
C2 C3 1.393(3) . ?
C2 C1 1.414(3) . ?
C30 C22 1.515(4) . ?
C30 C31 1.521(4) . ?
C30 C32 1.520(4) . ?
C22 C23 1.403(4) . ?
C3 C4 1.388(4) . ?
C6 C1 1.417(3) . ?
C6 C5 1.405(3) . ?
C26 C27 1.515(4) . ?
C26 C25 1.413(4) . ?
C15 C10 1.512(4) . ?
C15 C17 1.526(4) . ?
C15 C16 1.531(4) . ?
C14 C9 1.397(4) . ?
C14 C18 1.519(5) . ?
C14 C13 1.398(4) . ?
C9 C10 1.402(4) . ?
C27 C28 1.527(4) . ?
C27 C29 1.525(4) . ?
C10 C11 1.395(4) . ?
C18 C20 1.531(4) . ?
C18 C19 1.537(5) . ?
C45 C46 1.484(6) . ?
C11 C12 1.366(5) . ?
C40 C39 1.486(5) . ?
C42 C43 1.523(5) . ?
C42 C41 1.498(5) . ?
C13 C12 1.376(5) . ?
C43 C44 1.510(4) . ?
C39 C38 1.505(5) . ?
C33 C34 1.483(5) . ?
C35 C34 1.482(5) . ?
C48 C47 1.474(5) . ?
C37 C38 1.460(5) . ?
C47 C46 1.470(6) . ?
C5 C4 1.379(4) . ?
