#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:21:20 +0100 (vie 25 de mar de 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004445.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_7004445
loop_
_publ_author_name
'McClintock, Lisa F.'
'Cavigliasso, Germán'
'Stranger, Robert'
'Blackman, Allan G.'
_publ_section_title
;
 The donor ability of the chelated carbonate ligand: protonation and
 metallation of [(L)Co(O2CO)]+ complexes in aqueous solution
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              4984
_journal_page_last               4992
_journal_paper_doi               10.1039/b806981f
_journal_year                    2008
_chemical_formula_sum            'C16 H21 Cl Co N7 O7'
_chemical_formula_weight         517.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.2764(4)
_cell_length_b                   11.9332(3)
_cell_length_c                   27.9535(8)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.54
_cell_volume                     4031.9(2)
_computing_cell_refinement       'ApexII and SAINT (Bruker, 2001)'
_computing_data_collection       'ApexII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2004)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measurement_device_type  'Bruker Kappa ApexII area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            83629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.37
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.843241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.737
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0551P)²+8.2224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                10840
_reflns_number_total             12412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b806981f.txt
_cod_data_source_block           trpyn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7004445
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.24196(2) 0.11429(2) 0.929095(9) 0.01017(6) Uani 1 1 d . . .
Co2 Co 0.65217(2) 0.54665(2) 0.821863(10) 0.01296(6) Uani 1 1 d . . .
Cl1 Cl 0.12773(4) 0.60556(4) 0.963757(17) 0.01796(10) Uani 1 1 d . . .
Cl2 Cl 0.36045(4) 0.19373(4) 0.716839(17) 0.01586(9) Uani 1 1 d . . .
O1 O 0.13951(17) 0.62014(16) 0.91366(6) 0.0287(4) Uani 1 1 d . . .
O2 O 0.10615(16) 0.48928(14) 0.97237(7) 0.0282(4) Uani 1 1 d . . .
O3 O 0.03367(18) 0.67158(16) 0.97164(8) 0.0343(4) Uani 1 1 d . . .
O4 O 0.2257(2) 0.6419(3) 0.99516(9) 0.0604(8) Uani 1 1 d . . .
O5 O 0.34770(15) 0.27740(15) 0.75266(6) 0.0260(3) Uani 1 1 d . . .
O6 O 0.25468(14) 0.17614(16) 0.68605(7) 0.0283(4) Uani 1 1 d . . .
O7 O 0.43989(14) 0.23217(17) 0.68836(6) 0.0290(4) Uani 1 1 d . . .
O8 O 0.39817(16) 0.09004(15) 0.74072(7) 0.0292(4) Uani 1 1 d . . .
O12 O 0.25361(12) 0.21162(12) 0.98344(5) 0.0144(3) Uani 1 1 d . . .
O11 O 0.28501(12) 0.03330(12) 0.98769(5) 0.0135(3) Uani 1 1 d . . .
O13 O 0.29830(12) 0.13085(13) 1.05785(5) 0.0168(3) Uani 1 1 d . . .
O21 O 0.53553(11) 0.52625(12) 0.76783(5) 0.0140(3) Uani 1 1 d . . .
O22 O 0.70824(12) 0.54686(13) 0.76307(5) 0.0182(3) Uani 1 1 d . . .
O23 O 0.58716(13) 0.52025(14) 0.69352(6) 0.0191(3) Uani 1 1 d . . .
N1 N 0.23982(13) -0.01518(14) 0.88288(6) 0.0124(3) Uani 1 1 d . . .
N2 N 0.79736(15) 0.57001(15) 0.86652(7) 0.0190(3) Uani 1 1 d . . .
N11 N 0.19880(14) 0.22894(14) 0.88105(6) 0.0138(3) Uani 1 1 d . . .
N12 N 0.18921(14) 0.21908(15) 0.83241(6) 0.0146(3) Uani 1 1 d . . .
N21 N 0.08794(13) 0.09250(14) 0.93429(6) 0.0134(3) Uani 1 1 d . . .
N22 N 0.02706(14) -0.00231(15) 0.92595(6) 0.0156(3) Uani 1 1 d . . .
N31 N 0.39452(13) 0.14745(15) 0.92750(6) 0.0139(3) Uani 1 1 d . . .
N32 N 0.47362(14) 0.06790(15) 0.92861(6) 0.0156(3) Uani 1 1 d . . .
N41 N 0.55910(15) 0.54290(14) 0.87118(6) 0.0157(3) Uani 1 1 d . . .
N42 N 0.59021(17) 0.57016(16) 0.91855(7) 0.0202(4) Uani 1 1 d . . .
N51 N 0.66966(16) 0.38556(15) 0.82520(7) 0.0199(4) Uani 1 1 d . . .
N52 N 0.76531(16) 0.32615(16) 0.83283(7) 0.0218(4) Uani 1 1 d . . .
N61 N 0.62475(13) 0.70547(14) 0.81483(6) 0.0137(3) Uani 1 1 d . . .
N62 N 0.70381(15) 0.78068(15) 0.80909(7) 0.0188(3) Uani 1 1 d . . .
C1 C 0.28067(15) 0.12635(17) 1.01320(7) 0.0135(3) Uani 1 1 d . . .
C2 C 0.60743(16) 0.53021(17) 0.73796(7) 0.0153(3) Uani 1 1 d . . .
C11 C 0.17415(18) 0.01180(18) 0.83368(7) 0.0177(4) Uani 1 1 d . . .
H11A H 0.0975 0.0232 0.8369 0.021 Uiso 1 1 calc R . .
H11B H 0.1767 -0.0522 0.8125 0.021 Uiso 1 1 calc R . .
C12 C 0.2136(2) 0.11371(18) 0.80987(8) 0.0199(4) Uani 1 1 d . . .
H12A H 0.2929 0.1080 0.8113 0.024 Uiso 1 1 calc R . .
H12B H 0.1790 0.1148 0.7759 0.024 Uiso 1 1 calc R . .
C13 C 0.16690(19) 0.31952(19) 0.81071(8) 0.0201(4) Uani 1 1 d . . .
H13 H 0.1574 0.3337 0.7775 0.024 Uiso 1 1 calc R . .
C14 C 0.1608(2) 0.39717(18) 0.84651(8) 0.0216(4) Uani 1 1 d . . .
H14 H 0.1461 0.4734 0.8426 0.026 Uiso 1 1 calc R . .
C15 C 0.18113(17) 0.33707(17) 0.88997(8) 0.0176(4) Uani 1 1 d . . .
H15 H 0.1823 0.3676 0.9207 0.021 Uiso 1 1 calc R . .
C21 C 0.18631(17) -0.11187(17) 0.90491(8) 0.0174(4) Uani 1 1 d . . .
H21A H 0.2011 -0.1801 0.8883 0.021 Uiso 1 1 calc R . .
H21B H 0.2214 -0.1193 0.9387 0.021 Uiso 1 1 calc R . .
C22 C 0.06336(18) -0.10245(18) 0.90288(8) 0.0188(4) Uani 1 1 d . . .
H22A H 0.0275 -0.1034 0.8691 0.023 Uiso 1 1 calc R . .
H22B H 0.0383 -0.1680 0.9184 0.023 Uiso 1 1 calc R . .
C23 C -0.07455(17) 0.0135(2) 0.93662(8) 0.0221(4) Uani 1 1 d . . .
H23 H -0.1311 -0.0393 0.9334 0.026 Uiso 1 1 calc R . .
C24 C -0.08000(18) 0.1217(2) 0.95323(8) 0.0224(4) Uani 1 1 d . . .
H24 H -0.1397 0.1563 0.9635 0.027 Uiso 1 1 calc R . .
C25 C 0.02318(17) 0.16797(19) 0.95131(8) 0.0181(4) Uani 1 1 d . . .
H25 H 0.0443 0.2408 0.9605 0.022 Uiso 1 1 calc R . .
C31 C 0.35177(17) -0.05642(19) 0.87607(8) 0.0200(4) Uani 1 1 d . . .
H31A H 0.3753 -0.0133 0.8503 0.024 Uiso 1 1 calc R . .
H31B H 0.3450 -0.1340 0.8655 0.024 Uiso 1 1 calc R . .
C32 C 0.44055(17) -0.04897(18) 0.92086(8) 0.0195(4) Uani 1 1 d . . .
H32A H 0.4124 -0.0772 0.9489 0.023 Uiso 1 1 calc R . .
H32B H 0.5038 -0.0941 0.9165 0.023 Uiso 1 1 calc R . .
C33 C 0.57488(17) 0.1149(2) 0.93357(8) 0.0205(4) Uani 1 1 d . . .
H33 H 0.6416 0.0772 0.9347 0.025 Uiso 1 1 calc R . .
C34 C 0.56121(18) 0.2292(2) 0.93660(9) 0.0246(5) Uani 1 1 d . . .
H34 H 0.6162 0.2837 0.9406 0.029 Uiso 1 1 calc R . .
C35 C 0.44770(18) 0.24584(19) 0.93248(8) 0.0196(4) Uani 1 1 d . . .
H35 H 0.4137 0.3153 0.9331 0.024 Uiso 1 1 calc R . .
C41 C 0.7926(2) 0.5362(2) 0.91595(9) 0.0272(5) Uani 1 1 d . . .
H41A H 0.8647 0.5489 0.9358 0.033 Uiso 1 1 calc R . .
H41B H 0.7780 0.4564 0.9161 0.033 Uiso 1 1 calc R . .
C42 C 0.7065(2) 0.5959(3) 0.93930(9) 0.0328(6) Uani 1 1 d . . .
H42A H 0.7190 0.5771 0.9736 0.039 Uiso 1 1 calc R . .
H42B H 0.7176 0.6760 0.9368 0.039 Uiso 1 1 calc R . .
C43 C 0.5008(2) 0.5801(2) 0.93991(9) 0.0288(5) Uani 1 1 d . . .
H43 H 0.5013 0.5991 0.9722 0.035 Uiso 1 1 calc R . .
C44 C 0.4084(2) 0.5572(2) 0.90579(9) 0.0297(5) Uani 1 1 d . . .
H44 H 0.3350 0.5572 0.9101 0.036 Uiso 1 1 calc R . .
C45 C 0.44896(18) 0.53424(19) 0.86327(8) 0.0206(4) Uani 1 1 d . . .
H45 H 0.4055 0.5156 0.8337 0.025 Uiso 1 1 calc R . .
C51 C 0.8843(2) 0.5011(2) 0.84619(10) 0.0283(5) Uani 1 1 d . . .
H51A H 0.8789 0.5179 0.8119 0.034 Uiso 1 1 calc R . .
H51B H 0.9573 0.5235 0.8625 0.034 Uiso 1 1 calc R . .
C52 C 0.8717(2) 0.37570(19) 0.85223(9) 0.0238(4) Uani 1 1 d . . .
H52A H 0.9272 0.3387 0.8371 0.029 Uiso 1 1 calc R . .
H52B H 0.8884 0.3588 0.8867 0.029 Uiso 1 1 calc R . .
C53 C 0.7439(2) 0.2157(2) 0.82517(9) 0.0277(5) Uani 1 1 d . . .
H53 H 0.7960 0.1584 0.8287 0.033 Uiso 1 1 calc R . .
C54 C 0.6322(2) 0.2033(2) 0.81129(10) 0.0294(5) Uani 1 1 d . . .
H54 H 0.5935 0.1370 0.8033 0.035 Uiso 1 1 calc R . .
C55 C 0.5887(2) 0.31133(19) 0.81164(9) 0.0251(5) Uani 1 1 d . . .
H55 H 0.5140 0.3291 0.8036 0.030 Uiso 1 1 calc R . .
C61 C 0.8419(2) 0.6898(2) 0.86579(9) 0.0273(5) Uani 1 1 d . . .
H61A H 0.8112 0.7337 0.8894 0.033 Uiso 1 1 calc R . .
H61B H 0.9215 0.6875 0.8764 0.033 Uiso 1 1 calc R . .
C62 C 0.81857(19) 0.7492(2) 0.81824(11) 0.0282(5) Uani 1 1 d . . .
H62A H 0.8648 0.8154 0.8192 0.034 Uiso 1 1 calc R . .
H62B H 0.8345 0.7005 0.7925 0.034 Uiso 1 1 calc R . .
C63 C 0.6596(2) 0.88157(18) 0.79670(9) 0.0219(4) Uani 1 1 d . . .
H63 H 0.6980 0.9462 0.7914 0.026 Uiso 1 1 calc R . .
C64 C 0.54688(19) 0.87183(18) 0.79324(9) 0.0218(4) Uani 1 1 d . . .
H64 H 0.4941 0.9277 0.7850 0.026 Uiso 1 1 calc R . .
C65 C 0.52836(17) 0.76002(17) 0.80472(8) 0.0168(4) Uani 1 1 d . . .
H65 H 0.4593 0.7284 0.8052 0.020 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'
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'
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'
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
O11 Co1 O12 69.50(6) . . ?
O11 Co1 N31 89.98(7) . . ?
O12 Co1 N31 87.44(7) . . ?
O11 Co1 N11 165.03(7) . . ?
O12 Co1 N11 95.54(7) . . ?
N31 Co1 N11 89.30(7) . . ?
O11 Co1 N21 89.71(7) . . ?
O12 Co1 N21 87.71(7) . . ?
N31 Co1 N21 174.93(7) . . ?
N11 Co1 N21 89.69(7) . . ?
O11 Co1 N1 97.68(6) . . ?
O12 Co1 N1 167.18(7) . . ?
N31 Co1 N1 92.66(7) . . ?
N11 Co1 N1 97.28(7) . . ?
N21 Co1 N1 92.40(7) . . ?
O11 Co1 C1 34.85(6) . . ?
O12 Co1 C1 34.66(6) . . ?
N31 Co1 C1 89.04(7) . . ?
N11 Co1 C1 130.19(7) . . ?
N21 Co1 C1 87.82(7) . . ?
N1 Co1 C1 132.53(7) . . ?
O22 Co2 O21 69.42(6) . . ?
O22 Co2 N61 89.64(7) . . ?
O21 Co2 N61 87.20(7) . . ?
O22 Co2 N51 89.37(8) . . ?
O21 Co2 N51 88.45(7) . . ?
N61 Co2 N51 175.62(8) . . ?
O22 Co2 N41 165.49(7) . . ?
O21 Co2 N41 96.09(7) . . ?
N61 Co2 N41 88.92(7) . . ?
N51 Co2 N41 90.98(8) . . ?
O22 Co2 N2 96.98(7) . . ?
O21 Co2 N2 166.40(8) . . ?
N61 Co2 N2 92.70(7) . . ?
N51 Co2 N2 91.66(8) . . ?
N41 Co2 N2 97.51(8) . . ?
O22 Co2 C2 34.84(6) . . ?
O21 Co2 C2 34.58(6) . . ?
N61 Co2 C2 88.50(7) . . ?
N51 Co2 C2 88.24(8) . . ?
N41 Co2 C2 130.67(7) . . ?
N2 Co2 C2 131.82(8) . . ?
O4 Cl1 O2 110.49(15) . . ?
O4 Cl1 O1 110.09(14) . . ?
O2 Cl1 O1 109.32(11) . . ?
O4 Cl1 O3 110.49(17) . . ?
O2 Cl1 O3 108.91(11) . . ?
O1 Cl1 O3 107.48(12) . . ?
O7 Cl2 O5 109.28(11) . . ?
O7 Cl2 O6 110.07(11) . . ?
O5 Cl2 O6 108.63(11) . . ?
O7 Cl2 O8 109.62(11) . . ?
O5 Cl2 O8 109.73(11) . . ?
O6 Cl2 O8 109.50(12) . . ?
C1 O12 Co1 90.47(11) . . ?
C1 O11 Co1 90.37(11) . . ?
C2 O21 Co2 90.22(11) . . ?
C2 O22 Co2 90.68(12) . . ?
C11 N1 C31 108.08(16) . . ?
C11 N1 C21 109.56(15) . . ?
C31 N1 C21 105.91(16) . . ?
C11 N1 Co1 111.59(12) . . ?
C31 N1 Co1 115.06(13) . . ?
C21 N1 Co1 106.40(12) . . ?
C41 N2 C61 110.24(18) . . ?
C41 N2 C51 110.53(19) . . ?
C61 N2 C51 102.84(19) . . ?
C41 N2 Co2 111.98(15) . . ?
C61 N2 Co2 113.67(14) . . ?
C51 N2 Co2 107.14(14) . . ?
C15 N11 N12 106.46(16) . . ?
C15 N11 Co1 126.06(14) . . ?
N12 N11 Co1 127.28(13) . . ?
N11 N12 C13 110.52(17) . . ?
N11 N12 C12 121.43(16) . . ?
C13 N12 C12 127.69(17) . . ?
C25 N21 N22 106.17(16) . . ?
C25 N21 Co1 125.61(15) . . ?
N22 N21 Co1 127.99(13) . . ?
C23 N22 N21 110.48(18) . . ?
C23 N22 C22 125.29(19) . . ?
N21 N22 C22 123.83(16) . . ?
C35 N31 N32 106.12(16) . . ?
C35 N31 Co1 129.60(15) . . ?
N32 N31 Co1 123.55(13) . . ?
C33 N32 N31 110.81(18) . . ?
C33 N32 C32 129.83(18) . . ?
N31 N32 C32 119.15(16) . . ?
C45 N41 N42 106.56(18) . . ?
C45 N41 Co2 126.14(15) . . ?
N42 N41 Co2 126.17(15) . . ?
C43 N42 N41 110.11(19) . . ?
C43 N42 C42 128.0(2) . . ?
N41 N42 C42 121.53(19) . . ?
C55 N51 N52 106.18(18) . . ?
C55 N51 Co2 125.07(15) . . ?
N52 N51 Co2 127.78(16) . . ?
C53 N52 N51 110.2(2) . . ?
C53 N52 C52 126.4(2) . . ?
N51 N52 C52 122.96(18) . . ?
C65 N61 N62 106.20(17) . . ?
C65 N61 Co2 129.22(14) . . ?
N62 N61 Co2 123.25(13) . . ?
C63 N62 N61 111.09(18) . . ?
C63 N62 C62 128.35(19) . . ?
N61 N62 C62 120.50(18) . . ?
O13 C1 O12 125.90(19) . . ?
O13 C1 O11 124.47(18) . . ?
O12 C1 O11 109.63(16) . . ?
O13 C1 Co1 178.03(16) . . ?
O12 C1 Co1 54.87(9) . . ?
O11 C1 Co1 54.78(9) . . ?
O23 C2 O21 126.67(18) . . ?
O23 C2 O22 123.67(19) . . ?
O21 C2 O22 109.66(17) . . ?
O23 C2 Co2 177.92(16) . . ?
O21 C2 Co2 55.19(9) . . ?
O22 C2 Co2 54.48(10) . . ?
N1 C11 C12 114.52(17) . . ?
N1 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N12 C12 C11 113.47(18) . . ?
N12 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N12 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N12 C13 C14 107.69(18) . . ?
N12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
C13 C14 C15 105.25(19) . . ?
C13 C14 H14 127.4 . . ?
C15 C14 H14 127.4 . . ?
N11 C15 C14 110.07(19) . . ?
N11 C15 H15 125.0 . . ?
C14 C15 H15 125.0 . . ?
C22 C21 N1 115.62(17) . . ?
C22 C21 H21A 108.4 . . ?
N1 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
N1 C21 H21B 108.4 . . ?
H21A C21 H21B 107.4 . . ?
N22 C22 C21 115.16(17) . . ?
N22 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
N22 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N22 C23 C24 107.93(19) . . ?
N22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
C23 C24 C25 105.10(19) . . ?
C23 C24 H24 127.4 . . ?
C25 C24 H24 127.4 . . ?
N21 C25 C24 110.3(2) . . ?
N21 C25 H25 124.8 . . ?
C24 C25 H25 124.8 . . ?
N1 C31 C32 114.74(17) . . ?
N1 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
N1 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
N32 C32 C31 108.72(18) . . ?
N32 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
N32 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N32 C33 C34 107.31(19) . . ?
N32 C33 H33 126.3 . . ?
C34 C33 H33 126.3 . . ?
C33 C34 C35 105.48(19) . . ?
C33 C34 H34 127.3 . . ?
C35 C34 H34 127.3 . . ?
N31 C35 C34 110.3(2) . . ?
N31 C35 H35 124.9 . . ?
C34 C35 H35 124.9 . . ?
N2 C41 C42 115.3(2) . . ?
N2 C41 H41A 108.4 . . ?
C42 C41 H41A 108.4 . . ?
N2 C41 H41B 108.4 . . ?
C42 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
N42 C42 C41 115.7(2) . . ?
N42 C42 H42A 108.4 . . ?
C41 C42 H42A 108.4 . . ?
N42 C42 H42B 108.4 . . ?
C41 C42 H42B 108.4 . . ?
H42A C42 H42B 107.4 . . ?
N42 C43 C44 108.2(2) . . ?
N42 C43 H43 125.9 . . ?
C44 C43 H43 125.9 . . ?
C43 C44 C45 104.8(2) . . ?
C43 C44 H44 127.6 . . ?
C45 C44 H44 127.6 . . ?
N41 C45 C44 110.2(2) . . ?
N41 C45 H45 124.9 . . ?
C44 C45 H45 124.9 . . ?
C52 C51 N2 113.4(2) . . ?
C52 C51 H51A 108.9 . . ?
N2 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
N2 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
N52 C52 C51 117.62(19) . . ?
N52 C52 H52A 107.9 . . ?
C51 C52 H52A 107.9 . . ?
N52 C52 H52B 107.9 . . ?
C51 C52 H52B 107.9 . . ?
H52A C52 H52B 107.2 . . ?
N52 C53 C54 107.9(2) . . ?
N52 C53 H53 126.0 . . ?
C54 C53 H53 126.0 . . ?
C53 C54 C55 105.3(2) . . ?
C53 C54 H54 127.3 . . ?
C55 C54 H54 127.3 . . ?
N51 C55 C54 110.4(2) . . ?
N51 C55 H55 124.8 . . ?
C54 C55 H55 124.8 . . ?
C62 C61 N2 116.3(2) . . ?
C62 C61 H61A 108.2 . . ?
N2 C61 H61A 108.2 . . ?
C62 C61 H61B 108.2 . . ?
N2 C61 H61B 108.2 . . ?
H61A C61 H61B 107.4 . . ?
N62 C62 C61 108.2(2) . . ?
N62 C62 H62A 110.1 . . ?
C61 C62 H62A 110.1 . . ?
N62 C62 H62B 110.1 . . ?
C61 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
N62 C63 C64 107.42(19) . . ?
N62 C63 H63 126.3 . . ?
C64 C63 H63 126.3 . . ?
C63 C64 C65 105.44(19) . . ?
C63 C64 H64 127.3 . . ?
C65 C64 H64 127.3 . . ?
N61 C65 C64 109.83(19) . . ?
N61 C65 H65 125.1 . . ?
C64 C65 H65 125.1 . . ?
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 O11 1.8955(14) . ?
Co1 O12 1.8977(14) . ?
Co1 N31 1.9224(17) . ?
Co1 N11 1.9254(17) . ?
Co1 N21 1.9391(17) . ?
Co1 N1 2.0113(17) . ?
Co1 C1 2.320(2) . ?
Co2 O22 1.8896(15) . ?
Co2 O21 1.9062(14) . ?
Co2 N61 1.9289(17) . ?
Co2 N51 1.9348(18) . ?
Co2 N41 1.9389(18) . ?
Co2 N2 2.0085(17) . ?
Co2 C2 2.322(2) . ?
Cl1 O4 1.427(2) . ?
Cl1 O2 1.4408(18) . ?
Cl1 O1 1.4433(17) . ?
Cl1 O3 1.4463(19) . ?
Cl2 O7 1.4377(17) . ?
Cl2 O5 1.4419(17) . ?
Cl2 O6 1.4421(17) . ?
Cl2 O8 1.4432(18) . ?
O12 C1 1.319(2) . ?
O11 C1 1.326(2) . ?
O13 C1 1.230(2) . ?
O21 C2 1.318(2) . ?
O22 C2 1.327(2) . ?
O23 C2 1.229(3) . ?
N1 C11 1.502(3) . ?
N1 C31 1.503(3) . ?
N1 C21 1.511(3) . ?
N2 C41 1.450(3) . ?
N2 C61 1.532(3) . ?
N2 C51 1.533(3) . ?
N11 C15 1.339(3) . ?
N11 N12 1.349(2) . ?
N12 C13 1.350(3) . ?
N12 C12 1.461(3) . ?
N21 C25 1.342(3) . ?
N21 N22 1.353(2) . ?
N22 C23 1.346(3) . ?
N22 C22 1.464(3) . ?
N31 C35 1.339(3) . ?
N31 N32 1.354(2) . ?
N32 C33 1.348(3) . ?
N32 C32 1.458(3) . ?
N41 C45 1.335(3) . ?
N41 N42 1.352(2) . ?
N42 C43 1.344(3) . ?
N42 C42 1.476(3) . ?
N51 C55 1.335(3) . ?
N51 N52 1.356(3) . ?
N52 C53 1.354(3) . ?
N52 C52 1.449(3) . ?
N61 C65 1.337(3) . ?
N61 N62 1.352(2) . ?
N62 C63 1.341(3) . ?
N62 C62 1.437(3) . ?
C11 C12 1.506(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.395(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C21 C22 1.505(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C31 C32 1.512(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.379(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C41 C42 1.514(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.375(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.394(3) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C51 C52 1.517(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.366(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.396(3) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C61 C62 1.489(4) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.374(3) . ?
C63 H63 0.9300 . ?
C64 C65 1.400(3) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
