#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:48:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179264 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318411.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_4318411
loop_
_publ_author_name
'Renata Dreos'
'Alessandro Felluga'
'Giorgio Nardin'
'Lucio Randaccio'
'Mauro Sandri'
'Giovanni Tauzher'
_publ_section_title
;
 New Alkyl-Cobalt(III) Complexes Containing Chiral Centers in the
 Chelating System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4548
_journal_page_last               4554
_journal_paper_doi               10.1021/ic025534a
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C21 H32 Cl Co N6 O6'
_chemical_formula_weight         558.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.27(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.131(3)
_cell_length_b                   26.305(5)
_cell_length_c                   15.790(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5017(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9847
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.839
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0052(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.737
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1801P)²+4.4851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2710
_reflns_number_gt                7271
_reflns_number_total             9847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025534a_s1_2.cif
_cod_data_source_block           legrid(5')
_cod_original_cell_volume        5017.4(8)
_cod_database_code               4318411
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3171(4) -0.0029(2) 0.7616(4) 0.0637(13) Uani 1 1 d . . .
H1 H 0.3227 -0.0242 0.7153 0.076 Uiso 1 1 calc R . .
C2 C 0.4113(5) 0.0071(2) 0.8148(4) 0.0742(16) Uani 1 1 d . . .
H2 H 0.4792 -0.0067 0.8042 0.089 Uiso 1 1 calc R . .
C1AX C -0.0661(5) 0.0066(2) 0.6219(4) 0.0676(14) Uani 1 1 d . . .
H1A1 H -0.0676 -0.0239 0.5886 0.101 Uiso 1 1 calc R . .
H1A2 H -0.0716 0.0356 0.5848 0.101 Uiso 1 1 calc R . .
H1A3 H -0.1273 0.0066 0.6564 0.101 Uiso 1 1 calc R . .
C3 C 0.4023(6) 0.0373(3) 0.8826(5) 0.0858(19) Uani 1 1 d . . .
H3 H 0.4642 0.0441 0.9202 0.103 Uiso 1 1 calc R . .
C2AX C -0.5886(5) 0.2442(2) 0.6093(4) 0.0677(14) Uani 1 1 d . . .
H2A1 H -0.5928 0.2139 0.5753 0.102 Uiso 1 1 calc R . .
H2A2 H -0.5949 0.2735 0.5728 0.102 Uiso 1 1 calc R . .
H2A3 H -0.6479 0.2444 0.6456 0.102 Uiso 1 1 calc R . .
C4 C 0.3009(5) 0.0585(2) 0.8966(4) 0.0747(15) Uani 1 1 d . . .
H4 H 0.2944 0.0798 0.9429 0.090 Uiso 1 1 calc R . .
C5 C 0.2099(5) 0.0475(2) 0.8409(3) 0.0596(12) Uani 1 1 d . . .
C6 C 0.0957(5) 0.0662(2) 0.8540(3) 0.0647(13) Uani 1 1 d . . .
H6A H 0.0665 0.0464 0.8988 0.078 Uiso 1 1 calc R . .
H6B H 0.0998 0.1014 0.8722 0.078 Uiso 1 1 calc R . .
C7 C -0.1186(5) 0.1233(2) 0.7015(5) 0.0791(17) Uani 1 1 d . . .
H7A H -0.1459 0.0987 0.6598 0.119 Uiso 1 1 calc R . .
H7B H -0.1258 0.1568 0.6774 0.119 Uiso 1 1 calc R . .
H7C H -0.1605 0.1212 0.7500 0.119 Uiso 1 1 calc R . .
C8 C 0.0032(5) 0.1125(2) 0.7288(4) 0.0629(13) Uani 1 1 d . . .
H8 H 0.0297 0.1393 0.7687 0.075 Uiso 1 1 calc R . .
C9 C 0.0744(5) 0.1135(2) 0.6565(4) 0.0639(13) Uani 1 1 d . . .
C10 C 0.0933(6) 0.1615(2) 0.6126(5) 0.0832(18) Uani 1 1 d . . .
H10A H 0.1583 0.1584 0.5824 0.125 Uiso 1 1 calc R . .
H10B H 0.1036 0.1884 0.6535 0.125 Uiso 1 1 calc R . .
H10C H 0.0305 0.1689 0.5730 0.125 Uiso 1 1 calc R . .
C11 C -0.1302(6) -0.1535(3) 0.9456(5) 0.092(2) Uani 1 1 d . . .
H11 H -0.1997 -0.1542 0.9661 0.110 Uiso 1 1 calc R . .
C12 C -0.0659(6) -0.1967(2) 0.9471(4) 0.0767(16) Uani 1 1 d . . .
H12 H -0.0914 -0.2272 0.9679 0.092 Uiso 1 1 calc R . .
C13 C 0.0342(6) -0.1938(3) 0.9179(4) 0.0834(19) Uani 1 1 d . . .
H13 H 0.0772 -0.2231 0.9197 0.100 Uiso 1 1 calc R . .
C14 C 0.0766(4) -0.1516(2) 0.8863(3) 0.0601(12) Uani 1 1 d . . .
H14 H 0.1470 -0.1514 0.8674 0.072 Uiso 1 1 calc R . .
C15 C 0.0143(5) -0.1099(2) 0.8831(3) 0.0641(13) Uani 1 1 d . . .
C16 C 0.0618(5) -0.0635(2) 0.8453(4) 0.0708(15) Uani 1 1 d . . .
H16A H 0.0421 -0.0340 0.8777 0.085 Uiso 1 1 calc R . .
H16B H 0.1419 -0.0662 0.8514 0.085 Uiso 1 1 calc R . .
C17 C -0.0611(6) -0.1264(3) 0.6664(5) 0.0872(19) Uani 1 1 d . . .
H17A H -0.1161 -0.1013 0.6492 0.131 Uiso 1 1 calc R . .
H17B H -0.0869 -0.1473 0.7104 0.131 Uiso 1 1 calc R . .
H17C H -0.0475 -0.1472 0.6186 0.131 Uiso 1 1 calc R . .
C18 C 0.0467(5) -0.0997(2) 0.7004(4) 0.0649(13) Uani 1 1 d . . .
H18 H 0.0893 -0.1240 0.7374 0.078 Uiso 1 1 calc R . .
C19 C 0.1173(5) -0.0851(2) 0.6313(3) 0.0609(12) Uani 1 1 d . . .
C20 C 0.1630(6) -0.1241(2) 0.5755(4) 0.0808(17) Uani 1 1 d . . .
H20A H 0.2422 -0.1215 0.5798 0.121 Uiso 1 1 calc R . .
H20B H 0.1340 -0.1185 0.5176 0.121 Uiso 1 1 calc R . .
H20C H 0.1420 -0.1574 0.5931 0.121 Uiso 1 1 calc R . .
C21 C -0.2004(4) 0.2643(2) 0.7356(4) 0.0579(12) Uani 1 1 d . . .
H21 H -0.2001 0.2855 0.6885 0.070 Uiso 1 1 calc R . .
C22 C -0.1034(5) 0.2554(2) 0.7834(4) 0.0661(13) Uani 1 1 d . . .
H22 H -0.0377 0.2694 0.7681 0.079 Uiso 1 1 calc R . .
C23 C -0.1037(5) 0.2257(3) 0.8545(4) 0.0734(15) Uani 1 1 d . . .
H23 H -0.0383 0.2199 0.8887 0.088 Uiso 1 1 calc R . .
C24 C -0.2018(5) 0.2043(2) 0.8752(4) 0.0678(14) Uani 1 1 d . . .
H24 H -0.2033 0.1840 0.9233 0.081 Uiso 1 1 calc R . .
C25 C -0.2974(4) 0.21358(19) 0.8230(3) 0.0533(11) Uani 1 1 d . . .
C26 C -0.4080(4) 0.1924(2) 0.8407(3) 0.0572(11) Uani 1 1 d . . .
H26A H -0.3989 0.1578 0.8612 0.069 Uiso 1 1 calc R . .
H26B H -0.4381 0.2124 0.8848 0.069 Uiso 1 1 calc R . .
C27 C -0.6135(5) 0.1264(3) 0.6953(5) 0.0840(18) Uani 1 1 d . . .
H27A H -0.6162 0.0918 0.6758 0.126 Uiso 1 1 calc R . .
H27B H -0.6447 0.1482 0.6507 0.126 Uiso 1 1 calc R . .
H27C H -0.6551 0.1296 0.7439 0.126 Uiso 1 1 calc R . .
C28 C -0.4942(5) 0.1415(2) 0.7198(4) 0.0619(13) Uani 1 1 d . . .
H28 H -0.4620 0.1162 0.7604 0.074 Uiso 1 1 calc R . .
C29 C -0.4250(4) 0.1426(2) 0.6466(4) 0.0609(12) Uani 1 1 d . . .
C210 C -0.3941(6) 0.0946(2) 0.6053(5) 0.0789(17) Uani 1 1 d . . .
H21A H -0.3370 0.1014 0.5685 0.118 Uiso 1 1 calc R . .
H21B H -0.4578 0.0809 0.5725 0.118 Uiso 1 1 calc R . .
H21C H -0.3675 0.0705 0.6481 0.118 Uiso 1 1 calc R . .
C211 C -0.6535(5) 0.4014(3) 0.9402(4) 0.0820(18) Uani 1 1 d . . .
H211 H -0.7181 0.3983 0.9673 0.098 Uiso 1 1 calc R . .
C212 C -0.6053(6) 0.4486(3) 0.9312(4) 0.0814(18) Uani 1 1 d . . .
H212 H -0.6363 0.4778 0.9520 0.098 Uiso 1 1 calc R . .
C213 C -0.5110(6) 0.4507(2) 0.8909(4) 0.0820(18) Uani 1 1 d . . .
H213 H -0.4787 0.4824 0.8848 0.098 Uiso 1 1 calc R . .
C214 C -0.4620(4) 0.41050(19) 0.8597(3) 0.0580(12) Uani 1 1 d . . .
H214 H -0.3967 0.4137 0.8335 0.070 Uiso 1 1 calc R . .
C215 C -0.5097(5) 0.3662(2) 0.8673(3) 0.0617(13) Uani 1 1 d . . .
C216 C -0.4558(5) 0.3203(2) 0.8298(3) 0.0623(13) Uani 1 1 d . . .
H21D H -0.3764 0.3258 0.8332 0.075 Uiso 1 1 calc R . .
H21E H -0.4691 0.2907 0.8640 0.075 Uiso 1 1 calc R . .
C217 C -0.5939(6) 0.3800(3) 0.6550(5) 0.097(2) Uani 1 1 d . . .
H21F H -0.6420 0.3546 0.6280 0.146 Uiso 1 1 calc R . .
H21G H -0.5829 0.4067 0.6151 0.146 Uiso 1 1 calc R . .
H21H H -0.6269 0.3938 0.7029 0.146 Uiso 1 1 calc R . .
C218 C -0.4816(5) 0.3557(2) 0.6852(4) 0.0630(13) Uani 1 1 d . . .
H218 H -0.4388 0.3808 0.7202 0.076 Uiso 1 1 calc R . .
C219 C -0.4155(5) 0.3417(2) 0.6128(3) 0.0610(12) Uani 1 1 d . . .
C220 C -0.3733(7) 0.3818(3) 0.5568(4) 0.089(2) Uani 1 1 d . . .
H22A H -0.4101 0.3787 0.5005 0.133 Uiso 1 1 calc R . .
H22B H -0.2950 0.3775 0.5545 0.133 Uiso 1 1 calc R . .
H22C H -0.3877 0.4147 0.5794 0.133 Uiso 1 1 calc R . .
N1 N 0.2178(3) 0.01696(16) 0.7738(3) 0.0543(9) Uani 1 1 d . . .
N2 N 0.0191(4) 0.06199(16) 0.7750(3) 0.0595(10) Uani 1 1 d . . .
H2A H -0.0480 0.0515 0.7898 0.071 Uiso 1 1 calc R . .
N3 N 0.1127(4) 0.06980(17) 0.6364(3) 0.0589(10) Uani 1 1 d . . .
N4 N 0.1378(4) -0.03744(18) 0.6240(3) 0.0610(10) Uani 1 1 d . . .
N5 N 0.0248(4) -0.05439(15) 0.7536(3) 0.0567(10) Uani 1 1 d . . .
H5 H -0.0503 -0.0520 0.7512 0.068 Uiso 1 1 calc R . .
N6 N -0.0900(6) -0.1090(2) 0.9133(5) 0.102(2) Uani 1 1 d . . .
N21 N -0.2973(3) 0.24352(15) 0.7537(3) 0.0505(9) Uani 1 1 d . . .
N22 N -0.4859(3) 0.19308(16) 0.7634(3) 0.0561(10) Uani 1 1 d . . .
H22D H -0.5541 0.2012 0.7791 0.067 Uiso 1 1 calc R . .
N23 N -0.3985(3) 0.18691(17) 0.6218(3) 0.0573(10) Uani 1 1 d . . .
N24 N -0.3943(4) 0.29475(16) 0.6041(3) 0.0566(10) Uani 1 1 d . . .
N25 N -0.4965(3) 0.30962(15) 0.7400(3) 0.0544(9) Uani 1 1 d . . .
H25 H -0.5710 0.3057 0.7401 0.065 Uiso 1 1 calc R . .
N26 N -0.6051(5) 0.3595(2) 0.9090(4) 0.0932(18) Uani 1 1 d . . .
O1 O 0.1736(4) 0.06828(16) 0.5699(3) 0.0760(11) Uani 1 1 d . . .
H1A H 0.1939 0.0390 0.5626 0.114 Uiso 1 1 calc . . .
O1A O -0.8041(5) 0.2630(2) 0.9136(4) 0.1125(18) Uiso 1 1 d . . .
O2 O 0.2063(3) -0.02301(16) 0.5661(2) 0.0696(10) Uani 1 1 d . . .
O2A O -0.8216(9) 0.1907(4) 0.8375(7) 0.196(4) Uiso 1 1 d . . .
O3A O -0.6674(12) 0.2093(5) 0.8963(9) 0.255(6) Uiso 1 1 d . . .
O4A O -0.6989(9) 0.2527(4) 0.8009(7) 0.182(4) Uiso 1 1 d . . .
O5A O -0.3127(8) -0.0017(3) 0.9214(6) 0.161(3) Uiso 1 1 d . . .
O6A O -0.3031(9) 0.0713(4) 0.8604(7) 0.196(4) Uiso 1 1 d . . .
O7A O -0.1514(15) 0.0422(7) 0.9410(11) 0.315(8) Uiso 1 1 d . . .
O8A O -0.1907(6) 0.0057(3) 0.8196(5) 0.134(2) Uiso 1 1 d . . .
O21 O -0.3369(4) 0.19015(15) 0.5538(3) 0.0748(11) Uani 1 1 d . . .
H21I H -0.3248 0.2201 0.5436 0.112 Uiso 1 1 calc . . .
O22 O -0.3338(4) 0.28139(15) 0.5396(2) 0.0706(10) Uani 1 1 d . . .
Cl1 Cl -0.75970(13) 0.23014(7) 0.85437(12) 0.0799(5) Uani 1 1 d . . .
Cl2 Cl -0.23933(15) 0.02955(7) 0.88511(14) 0.0875(5) Uani 1 1 d . . .
Co1 Co 0.07470(5) 0.01001(3) 0.69626(4) 0.0521(2) Uani 1 1 d . . .
Co2 Co -0.44328(5) 0.24617(2) 0.68054(4) 0.0490(2) Uani 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'
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
N1 C1 C2 122.9(6) . . ?
C3 C2 C1 118.3(6) . . ?
C2 C3 C4 120.1(6) . . ?
C5 C4 C3 119.0(6) . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 C6 116.0(5) . . ?
C4 C5 C6 122.6(5) . . ?
N2 C6 C5 111.9(4) . . ?
C9 C8 N2 108.9(4) . . ?
C9 C8 C7 113.2(5) . . ?
N2 C8 C7 112.1(5) . . ?
N3 C9 C10 125.0(6) . . ?
N3 C9 C8 114.9(5) . . ?
C10 C9 C8 120.1(5) . . ?
C12 C11 N6 119.0(6) . . ?
C13 C12 C11 118.5(6) . . ?
C14 C13 C12 124.6(6) . . ?
C15 C14 C13 117.4(5) . . ?
C14 C15 N6 122.1(5) . . ?
C14 C15 C16 116.7(5) . . ?
N6 C15 C16 121.2(6) . . ?
N5 C16 C15 115.1(5) . . ?
N5 C18 C19 110.4(4) . . ?
N5 C18 C17 111.7(5) . . ?
C19 C18 C17 112.8(5) . . ?
N4 C19 C20 122.2(5) . . ?
N4 C19 C18 116.3(5) . . ?
C20 C19 C18 121.5(5) . . ?
N21 C21 C22 122.6(5) . . ?
C21 C22 C23 119.1(5) . . ?
C22 C23 C24 119.6(5) . . ?
C23 C24 C25 118.7(5) . . ?
N21 C25 C24 121.6(5) . . ?
N21 C25 C26 115.8(4) . . ?
C24 C25 C26 122.6(5) . . ?
N22 C26 C25 110.9(4) . . ?
C29 C28 C27 113.6(5) . . ?
C29 C28 N22 108.4(4) . . ?
C27 C28 N22 111.8(5) . . ?
N23 C29 C210 124.0(5) . . ?
N23 C29 C28 115.5(5) . . ?
C210 C29 C28 120.5(5) . . ?
N26 C211 C212 119.2(6) . . ?
C213 C212 C211 117.7(6) . . ?
C214 C213 C212 124.4(6) . . ?
C215 C214 C213 117.1(5) . . ?
C214 C215 N26 123.3(5) . . ?
C214 C215 C216 117.5(5) . . ?
N26 C215 C216 119.3(5) . . ?
N25 C216 C215 114.0(4) . . ?
C219 C218 N25 109.9(4) . . ?
C219 C218 C217 112.7(5) . . ?
N25 C218 C217 111.2(5) . . ?
N24 C219 C220 122.5(5) . . ?
N24 C219 C218 116.6(5) . . ?
C220 C219 C218 120.9(5) . . ?
C5 N1 C1 118.5(5) . . ?
C5 N1 Co1 114.2(3) . . ?
C1 N1 Co1 127.3(4) . . ?
C6 N2 C8 112.3(4) . . ?
C6 N2 Co1 110.5(3) . . ?
C8 N2 Co1 109.5(3) . . ?
C9 N3 O1 117.2(5) . . ?
C9 N3 Co1 120.1(4) . . ?
O1 N3 Co1 122.6(4) . . ?
C19 N4 O2 118.2(5) . . ?
C19 N4 Co1 119.7(4) . . ?
O2 N4 Co1 122.1(4) . . ?
C16 N5 C18 111.3(4) . . ?
C16 N5 Co1 119.2(3) . . ?
C18 N5 Co1 109.7(3) . . ?
C11 N6 C15 118.4(6) . . ?
C25 N21 C21 118.3(5) . . ?
C25 N21 Co2 114.6(3) . . ?
C21 N21 Co2 126.7(4) . . ?
C26 N22 C28 112.0(4) . . ?
C26 N22 Co2 111.3(3) . . ?
C28 N22 Co2 109.5(3) . . ?
C29 N23 O21 117.9(4) . . ?
C29 N23 Co2 120.1(4) . . ?
O21 N23 Co2 122.0(3) . . ?
C219 N24 O22 117.5(4) . . ?
C219 N24 Co2 120.6(4) . . ?
O22 N24 Co2 121.9(3) . . ?
C216 N25 C218 110.4(4) . . ?
C216 N25 Co2 120.1(3) . . ?
C218 N25 Co2 109.4(3) . . ?
C211 N26 C215 118.2(6) . . ?
O2A Cl1 O4A 125.4(7) . . ?
O2A Cl1 O3A 102.3(7) . . ?
O4A Cl1 O3A 90.5(7) . . ?
O2A Cl1 O1A 112.1(5) . . ?
O4A Cl1 O1A 114.8(5) . . ?
O3A Cl1 O1A 105.7(7) . . ?
O7A Cl2 O5A 112.0(8) . . ?
O7A Cl2 O6A 112.0(9) . . ?
O5A Cl2 O6A 103.0(6) . . ?
O7A Cl2 O8A 103.4(8) . . ?
O5A Cl2 O8A 112.1(5) . . ?
O6A Cl2 O8A 114.5(6) . . ?
N4 Co1 N3 96.59(19) . . ?
N4 Co1 C1AX 89.3(2) . . ?
N3 Co1 C1AX 88.8(2) . . ?
N4 Co1 N2 175.87(19) . . ?
N3 Co1 N2 81.73(18) . . ?
C1AX Co1 N2 94.4(2) . . ?
N4 Co1 N1 92.96(18) . . ?
N3 Co1 N1 89.56(18) . . ?
C1AX Co1 N1 177.3(2) . . ?
N2 Co1 N1 83.27(17) . . ?
N4 Co1 N5 82.71(18) . . ?
N3 Co1 N5 175.86(18) . . ?
C1AX Co1 N5 87.2(2) . . ?
N2 Co1 N5 99.24(18) . . ?
N1 Co1 N5 94.55(17) . . ?
N24 Co2 N23 96.95(18) . . ?
N24 Co2 C2AX 88.3(2) . . ?
N23 Co2 C2AX 88.9(2) . . ?
N24 Co2 N22 176.56(18) . . ?
N23 Co2 N22 81.47(18) . . ?
C2AX Co2 N22 94.7(2) . . ?
N24 Co2 N21 94.46(17) . . ?
N23 Co2 N21 88.62(17) . . ?
C2AX Co2 N21 176.5(2) . . ?
N22 Co2 N21 82.47(16) . . ?
N24 Co2 N25 82.68(17) . . ?
N23 Co2 N25 177.77(17) . . ?
C2AX Co2 N25 88.8(2) . . ?
N22 Co2 N25 99.02(17) . . ?
N21 Co2 N25 93.60(16) . . ?
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 N1 1.343(7) . ?
C1 C2 1.380(8) . ?
C2 C3 1.346(9) . ?
C1AX Co1 1.984(5) . ?
C3 C4 1.387(9) . ?
C2AX Co2 2.003(6) . ?
C4 C5 1.377(8) . ?
C5 N1 1.341(7) . ?
C5 C6 1.501(8) . ?
C6 N2 1.489(7) . ?
C7 C8 1.527(8) . ?
C8 C9 1.494(8) . ?
C8 N2 1.521(7) . ?
C9 N3 1.290(7) . ?
C9 C10 1.469(8) . ?
C11 C12 1.377(10) . ?
C11 N6 1.383(9) . ?
C12 C13 1.340(9) . ?
C13 C14 1.339(8) . ?
C14 C15 1.330(8) . ?
C15 N6 1.392(8) . ?
C15 C16 1.497(7) . ?
C16 N5 1.495(7) . ?
C17 C18 1.536(8) . ?
C18 N5 1.496(7) . ?
C18 C19 1.498(8) . ?
C19 N4 1.286(7) . ?
C19 C20 1.491(8) . ?
C21 N21 1.350(6) . ?
C21 C22 1.359(8) . ?
C22 C23 1.368(8) . ?
C23 C24 1.382(8) . ?
C24 C25 1.382(7) . ?
C25 N21 1.348(6) . ?
C25 C26 1.503(7) . ?
C26 N22 1.473(6) . ?
C27 C28 1.515(8) . ?
C28 C29 1.489(8) . ?
C28 N22 1.522(7) . ?
C29 N23 1.280(7) . ?
C29 C210 1.485(7) . ?
C211 N26 1.361(8) . ?
C211 C212 1.385(10) . ?
C212 C213 1.360(9) . ?
C213 C214 1.330(8) . ?
C214 C215 1.311(7) . ?
C215 N26 1.395(8) . ?
C215 C216 1.518(7) . ?
C216 N25 1.486(6) . ?
C217 C218 1.540(8) . ?
C218 C219 1.501(8) . ?
C218 N25 1.509(6) . ?
C219 N24 1.271(6) . ?
C219 C220 1.496(8) . ?
N1 Co1 2.039(4) . ?
N2 Co1 2.006(4) . ?
N3 O1 1.339(6) . ?
N3 Co1 1.913(4) . ?
N4 O2 1.345(6) . ?
N4 Co1 1.899(5) . ?
N5 Co1 2.039(4) . ?
N21 Co2 2.025(4) . ?
N22 Co2 2.014(4) . ?
N23 O21 1.366(5) . ?
N23 Co2 1.918(4) . ?
N24 O22 1.355(5) . ?
N24 Co2 1.891(4) . ?
N25 Co2 2.048(4) . ?
O1A Cl1 1.415(6) . ?
O2A Cl1 1.294(11) . ?
O3A Cl1 1.363(15) . ?
O4A Cl1 1.312(10) . ?
O5A Cl2 1.374(9) . ?
O6A Cl2 1.379(11) . ?
O7A Cl2 1.361(18) . ?
O8A Cl2 1.387(7) . ?
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
N1 C1 C2 C3 1.2(9) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C2 C3 C4 C5 0.9(10) . . . . ?
C3 C4 C5 N1 -0.2(9) . . . . ?
C3 C4 C5 C6 176.2(6) . . . . ?
N1 C5 C6 N2 -19.6(7) . . . . ?
C4 C5 C6 N2 163.9(5) . . . . ?
N2 C8 C9 N3 14.9(7) . . . . ?
C7 C8 C9 N3 -110.5(6) . . . . ?
N2 C8 C9 C10 -166.9(5) . . . . ?
C7 C8 C9 C10 67.7(7) . . . . ?
N6 C11 C12 C13 0.8(11) . . . . ?
C11 C12 C13 C14 -0.6(11) . . . . ?
C12 C13 C14 C15 -0.7(11) . . . . ?
C13 C14 C15 N6 1.8(10) . . . . ?
C13 C14 C15 C16 -178.3(6) . . . . ?
C14 C15 C16 N5 96.9(7) . . . . ?
N6 C15 C16 N5 -83.2(7) . . . . ?
N5 C18 C19 N4 -6.2(7) . . . . ?
C17 C18 C19 N4 119.5(6) . . . . ?
N5 C18 C19 C20 172.5(5) . . . . ?
C17 C18 C19 C20 -61.7(7) . . . . ?
N21 C21 C22 C23 -2.3(9) . . . . ?
C21 C22 C23 C24 1.6(9) . . . . ?
C22 C23 C24 C25 0.0(9) . . . . ?
C23 C24 C25 N21 -1.1(8) . . . . ?
C23 C24 C25 C26 -179.4(5) . . . . ?
N21 C25 C26 N22 20.8(6) . . . . ?
C24 C25 C26 N22 -160.8(5) . . . . ?
C27 C28 C29 N23 107.5(6) . . . . ?
N22 C28 C29 N23 -17.3(7) . . . . ?
C27 C28 C29 C210 -70.5(7) . . . . ?
N22 C28 C29 C210 164.7(5) . . . . ?
N26 C211 C212 C213 0.2(11) . . . . ?
C211 C212 C213 C214 -0.1(11) . . . . ?
C212 C213 C214 C215 1.3(10) . . . . ?
C213 C214 C215 N26 -2.6(9) . . . . ?
C213 C214 C215 C216 178.5(5) . . . . ?
C214 C215 C216 N25 -90.3(6) . . . . ?
N26 C215 C216 N25 90.8(7) . . . . ?
N25 C218 C219 N24 7.2(7) . . . . ?
C217 C218 C219 N24 -117.4(6) . . . . ?
N25 C218 C219 C220 -170.2(5) . . . . ?
C217 C218 C219 C220 65.2(8) . . . . ?
C4 C5 N1 C1 -0.1(8) . . . . ?
C6 C5 N1 C1 -176.7(5) . . . . ?
C4 C5 N1 Co1 -176.2(4) . . . . ?
C6 C5 N1 Co1 7.3(6) . . . . ?
C2 C1 N1 C5 -0.4(8) . . . . ?
C2 C1 N1 Co1 175.1(4) . . . . ?
C5 C6 N2 C8 -100.5(5) . . . . ?
C5 C6 N2 Co1 22.1(5) . . . . ?
C9 C8 N2 C6 100.2(5) . . . . ?
C7 C8 N2 C6 -133.8(5) . . . . ?
C9 C8 N2 Co1 -22.9(5) . . . . ?
C7 C8 N2 Co1 103.1(5) . . . . ?
C10 C9 N3 O1 -0.6(8) . . . . ?
C8 C9 N3 O1 177.5(4) . . . . ?
C10 C9 N3 Co1 -176.9(5) . . . . ?
C8 C9 N3 Co1 1.2(7) . . . . ?
C20 C19 N4 O2 -2.7(8) . . . . ?
C18 C19 N4 O2 176.1(4) . . . . ?
C20 C19 N4 Co1 179.0(4) . . . . ?
C18 C19 N4 Co1 -2.2(7) . . . . ?
C15 C16 N5 C18 -54.9(7) . . . . ?
C15 C16 N5 Co1 175.9(4) . . . . ?
C19 C18 N5 C16 -123.2(5) . . . . ?
C17 C18 N5 C16 110.4(6) . . . . ?
C19 C18 N5 Co1 10.8(5) . . . . ?
C17 C18 N5 Co1 -115.6(5) . . . . ?
C12 C11 N6 C15 0.2(11) . . . . ?
C14 C15 N6 C11 -1.6(10) . . . . ?
C16 C15 N6 C11 178.5(6) . . . . ?
C24 C25 N21 C21 0.4(7) . . . . ?
C26 C25 N21 C21 178.8(4) . . . . ?
C24 C25 N21 Co2 174.3(4) . . . . ?
C26 C25 N21 Co2 -7.3(5) . . . . ?
C22 C21 N21 C25 1.3(8) . . . . ?
C22 C21 N21 Co2 -171.7(4) . . . . ?
C25 C26 N22 C28 99.0(5) . . . . ?
C25 C26 N22 Co2 -24.0(5) . . . . ?
C29 C28 N22 C26 -100.5(5) . . . . ?
C27 C28 N22 C26 133.6(5) . . . . ?
C29 C28 N22 Co2 23.5(5) . . . . ?
C27 C28 N22 Co2 -102.4(5) . . . . ?
C210 C29 N23 O21 -0.8(8) . . . . ?
C28 C29 N23 O21 -178.7(4) . . . . ?
C210 C29 N23 Co2 -180.0(4) . . . . ?
C28 C29 N23 Co2 2.1(6) . . . . ?
C220 C219 N24 O22 -2.0(8) . . . . ?
C218 C219 N24 O22 -179.4(5) . . . . ?
C220 C219 N24 Co2 176.6(5) . . . . ?
C218 C219 N24 Co2 -0.8(7) . . . . ?
C215 C216 N25 C218 56.1(6) . . . . ?
C215 C216 N25 Co2 -175.2(4) . . . . ?
C219 C218 N25 C216 124.7(5) . . . . ?
C217 C218 N25 C216 -109.9(5) . . . . ?
C219 C218 N25 Co2 -9.6(5) . . . . ?
C217 C218 N25 Co2 115.8(5) . . . . ?
C212 C211 N26 C215 -1.4(10) . . . . ?
C214 C215 N26 C211 2.7(10) . . . . ?
C216 C215 N26 C211 -178.4(6) . . . . ?
C19 N4 Co1 N3 -168.9(4) . . . . ?
O2 N4 Co1 N3 12.9(4) . . . . ?
C19 N4 Co1 C1AX -80.2(4) . . . . ?
O2 N4 Co1 C1AX 101.5(4) . . . . ?
C19 N4 Co1 N2 125(2) . . . . ?
O2 N4 Co1 N2 -53(3) . . . . ?
C19 N4 Co1 N1 101.2(4) . . . . ?
O2 N4 Co1 N1 -77.0(4) . . . . ?
C19 N4 Co1 N5 7.0(4) . . . . ?
O2 N4 Co1 N5 -171.2(4) . . . . ?
C9 N3 Co1 N4 171.6(4) . . . . ?
O1 N3 Co1 N4 -4.5(4) . . . . ?
C9 N3 Co1 C1AX 82.5(4) . . . . ?
O1 N3 Co1 C1AX -93.7(4) . . . . ?
C9 N3 Co1 N2 -12.2(4) . . . . ?
O1 N3 Co1 N2 171.7(4) . . . . ?
C9 N3 Co1 N1 -95.5(4) . . . . ?
O1 N3 Co1 N1 88.4(4) . . . . ?
C9 N3 Co1 N5 92(3) . . . . ?
O1 N3 Co1 N5 -85(3) . . . . ?
C6 N2 Co1 N4 -39(3) . . . . ?
C8 N2 Co1 N4 85(3) . . . . ?
C6 N2 Co1 N3 -105.2(4) . . . . ?
C8 N2 Co1 N3 19.0(3) . . . . ?
C6 N2 Co1 C1AX 166.7(4) . . . . ?
C8 N2 Co1 C1AX -69.1(4) . . . . ?
C6 N2 Co1 N1 -14.7(3) . . . . ?
C8 N2 Co1 N1 109.5(3) . . . . ?
C6 N2 Co1 N5 78.8(4) . . . . ?
C8 N2 Co1 N5 -156.9(3) . . . . ?
C5 N1 Co1 N4 -177.2(4) . . . . ?
C1 N1 Co1 N4 7.1(5) . . . . ?
C5 N1 Co1 N3 86.2(4) . . . . ?
C1 N1 Co1 N3 -89.5(5) . . . . ?
C5 N1 Co1 C1AX 35(5) . . . . ?
C1 N1 Co1 C1AX -140(4) . . . . ?
C5 N1 Co1 N2 4.5(4) . . . . ?
C1 N1 Co1 N2 -171.2(5) . . . . ?
C5 N1 Co1 N5 -94.3(4) . . . . ?
C1 N1 Co1 N5 90.0(5) . . . . ?
C16 N5 Co1 N4 120.3(4) . . . . ?
C18 N5 Co1 N4 -9.6(3) . . . . ?
C16 N5 Co1 N3 -159(2) . . . . ?
C18 N5 Co1 N3 71(3) . . . . ?
C16 N5 Co1 C1AX -150.1(4) . . . . ?
C18 N5 Co1 C1AX 80.0(4) . . . . ?
C16 N5 Co1 N2 -56.0(4) . . . . ?
C18 N5 Co1 N2 174.0(3) . . . . ?
C16 N5 Co1 N1 27.9(4) . . . . ?
C18 N5 Co1 N1 -102.1(3) . . . . ?
C219 N24 Co2 N23 173.7(4) . . . . ?
O22 N24 Co2 N23 -7.8(4) . . . . ?
C219 N24 Co2 C2AX 84.9(5) . . . . ?
O22 N24 Co2 C2AX -96.5(4) . . . . ?
C219 N24 Co2 N22 -124(3) . . . . ?
O22 N24 Co2 N22 55(3) . . . . ?
C219 N24 Co2 N21 -97.2(4) . . . . ?
O22 N24 Co2 N21 81.4(4) . . . . ?
C219 N24 Co2 N25 -4.1(4) . . . . ?
O22 N24 Co2 N25 174.4(4) . . . . ?
C29 N23 Co2 N24 -173.2(4) . . . . ?
O21 N23 Co2 N24 7.6(4) . . . . ?
C29 N23 Co2 C2AX -85.0(4) . . . . ?
O21 N23 Co2 C2AX 95.8(4) . . . . ?
C29 N23 Co2 N22 9.9(4) . . . . ?
O21 N23 Co2 N22 -169.3(4) . . . . ?
C29 N23 Co2 N21 92.5(4) . . . . ?
O21 N23 Co2 N21 -86.7(4) . . . . ?
C29 N23 Co2 N25 -93(5) . . . . ?
O21 N23 Co2 N25 88(5) . . . . ?
C26 N22 Co2 N24 43(3) . . . . ?
C28 N22 Co2 N24 -81(3) . . . . ?
C26 N22 Co2 N23 106.1(4) . . . . ?
C28 N22 Co2 N23 -18.3(3) . . . . ?
C26 N22 Co2 C2AX -165.6(4) . . . . ?
C28 N22 Co2 C2AX 69.9(4) . . . . ?
C26 N22 Co2 N21 16.4(3) . . . . ?
C28 N22 Co2 N21 -108.0(3) . . . . ?
C26 N22 Co2 N25 -76.1(4) . . . . ?
C28 N22 Co2 N25 159.5(3) . . . . ?
C25 N21 Co2 N24 176.3(3) . . . . ?
C21 N21 Co2 N24 -10.4(4) . . . . ?
C25 N21 Co2 N23 -86.8(3) . . . . ?
C21 N21 Co2 N23 86.5(4) . . . . ?
C25 N21 Co2 C2AX -41(3) . . . . ?
C21 N21 Co2 C2AX 132(3) . . . . ?
C25 N21 Co2 N22 -5.2(3) . . . . ?
C21 N21 Co2 N22 168.0(4) . . . . ?
C25 N21 Co2 N25 93.4(3) . . . . ?
C21 N21 Co2 N25 -93.3(4) . . . . ?
C216 N25 Co2 N24 -121.5(4) . . . . ?
C218 N25 Co2 N24 7.6(3) . . . . ?
C216 N25 Co2 N23 158(4) . . . . ?
C218 N25 Co2 N23 -73(5) . . . . ?
C216 N25 Co2 C2AX 150.0(4) . . . . ?
C218 N25 Co2 C2AX -80.9(4) . . . . ?
C216 N25 Co2 N22 55.4(4) . . . . ?
C218 N25 Co2 N22 -175.4(3) . . . . ?
C216 N25 Co2 N21 -27.5(4) . . . . ?
C218 N25 Co2 N21 101.6(3) . . . . ?
