#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180163 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105947.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_7105947
loop_
_publ_author_name
'Savita K. Sharma'
'Philip S. May'
'Matthew B. Jones'
'Sheri Lense'
'Kenneth I. Hardcastle'
'Cora E. MacBeth'
_publ_section_title
;
 Catalytic dioxygen activation by Co(II) complexes employing a
 coordinatively versatile ligand scaffold
;
_journal_name_full               Chem.Commun.
_journal_page_first              1827
_journal_paper_doi               10.1039/c0cc04671j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C49.47 H68.94 Cl2.94 Co N7 O4'
_chemical_formula_weight         988.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.969(10)
_cell_angle_beta                 91.656(10)
_cell_angle_gamma                103.820(10)
_cell_formula_units_Z            2
_cell_length_a                   12.264(10)
_cell_length_b                   14.280(12)
_cell_length_c                   15.642(13)
_cell_measurement_reflns_used    346
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      2.23
_cell_volume                     2593(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_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    0.4061
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9132
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  0.9638
_exptl_absorpt_correction_T_min  0.8613
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1047
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.3335
_refine_ls_R_factor_gt           0.1377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+9.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.3228
_reflns_number_gt                3096
_reflns_number_total             9133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04671J.TXT
_cod_data_source_block           twin5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105947
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3132(13) 0.5748(12) 0.3324(11) 0.034(4) Uiso 1 1 d . . .
C2 C 0.2524(16) 0.4958(14) 0.3670(12) 0.056(5) Uiso 1 1 d . . .
H2A H 0.1873 0.4508 0.3347 0.067 Uiso 1 1 calc R . .
C3 C 0.2882(15) 0.4845(14) 0.4479(12) 0.056(6) Uiso 1 1 d . . .
H3A H 0.2490 0.4314 0.4719 0.067 Uiso 1 1 calc R . .
C4 C 0.3827(14) 0.5529(12) 0.4930(11) 0.032(4) Uiso 1 1 d . . .
H4A H 0.4034 0.5471 0.5504 0.039 Uiso 1 1 calc R . .
C5 C 0.4488(16) 0.6280(15) 0.4615(11) 0.052(6) Uani 1 1 d . . .
H5A H 0.5166 0.6692 0.4930 0.063 Uiso 1 1 calc R . .
C6 C 0.4097(14) 0.6411(12) 0.3784(10) 0.032(4) Uani 1 1 d . . .
C7 C 0.5778(14) 0.7603(14) 0.3659(11) 0.041(5) Uani 1 1 d . . .
C8 C 0.6556(16) 0.7046(13) 0.3786(11) 0.045(5) Uani 1 1 d . . .
H8A H 0.6298 0.6354 0.3741 0.054 Uiso 1 1 calc R . .
C9 C 0.7669(17) 0.7497(15) 0.3971(11) 0.051(6) Uani 1 1 d . . .
H9A H 0.8170 0.7125 0.4111 0.061 Uiso 1 1 calc R . .
C10 C 0.8089(19) 0.8471(16) 0.3961(13) 0.070(6) Uani 1 1 d . . .
H10A H 0.8878 0.8757 0.4039 0.085 Uiso 1 1 calc R . .
C11 C 0.7383(18) 0.9007(12) 0.3842(13) 0.062(6) Uani 1 1 d . . .
H11A H 0.7672 0.9697 0.3889 0.074 Uiso 1 1 calc R . .
C12 C 0.6259(16) 0.8611(15) 0.3656(10) 0.039(5) Uani 1 1 d . . .
C13 C 0.5737(19) 1.0094(18) 0.3373(14) 0.057(6) Uani 1 1 d . . .
C14 C 0.4659(16) 1.0509(14) 0.3258(12) 0.053(6) Uani 1 1 d . . .
H14A H 0.3962 0.9959 0.3195 0.064 Uiso 1 1 calc R . .
C15 C 0.4681(14) 1.1247(12) 0.4086(12) 0.049(5) Uani 1 1 d . . .
H15A H 0.4042 1.1543 0.4057 0.074 Uiso 1 1 calc R . .
H15B H 0.5386 1.1765 0.4167 0.074 Uiso 1 1 calc R . .
H15C H 0.4630 1.0919 0.4581 0.074 Uiso 1 1 calc R . .
C16 C 0.4728(17) 1.0921(16) 0.2449(12) 0.075(7) Uani 1 1 d . . .
H16A H 0.4659 1.0383 0.1931 0.113 Uiso 1 1 calc R . .
H16B H 0.5455 1.1403 0.2479 0.113 Uiso 1 1 calc R . .
H16C H 0.4116 1.1247 0.2408 0.113 Uiso 1 1 calc R . .
C17 C 0.2103(18) 0.5345(15) 0.1904(12) 0.052(6) Uani 1 1 d . . .
C18 C 0.2002(15) 0.5672(13) 0.1034(11) 0.048(5) Uani 1 1 d . . .
H18A H 0.2636 0.6260 0.1032 0.058 Uiso 1 1 calc R . .
C19 C 0.2063(16) 0.4835(13) 0.0269(11) 0.057(6) Uani 1 1 d . . .
H19A H 0.1987 0.5044 -0.0284 0.086 Uiso 1 1 calc R . .
H19B H 0.1451 0.4253 0.0275 0.086 Uiso 1 1 calc R . .
H19C H 0.2789 0.4670 0.0324 0.086 Uiso 1 1 calc R . .
C20 C 0.0865(15) 0.5956(13) 0.0944(12) 0.061(5) Uani 1 1 d . . .
H20A H 0.0790 0.6145 0.0382 0.091 Uiso 1 1 calc R . .
H20B H 0.0847 0.6514 0.1424 0.091 Uiso 1 1 calc R . .
H20C H 0.0242 0.5390 0.0969 0.091 Uiso 1 1 calc R . .
C21 C 0.3201(15) 0.8396(13) 0.1381(10) 0.040(5) Uani 1 1 d . . .
C22 C 0.2575(15) 0.8845(11) 0.0887(11) 0.041(5) Uani 1 1 d . . .
H22A H 0.1880 0.8962 0.1073 0.049 Uiso 1 1 calc R . .
C23 C 0.2980(16) 0.9116(12) 0.0127(12) 0.048(5) Uani 1 1 d . . .
H23A H 0.2557 0.9418 -0.0201 0.057 Uiso 1 1 calc R . .
C24 C 0.3969(19) 0.8954(17) -0.0149(13) 0.069(7) Uani 1 1 d . . .
H24A H 0.4241 0.9145 -0.0666 0.082 Uiso 1 1 calc R . .
C25 C 0.4590(17) 0.8502(13) 0.0336(11) 0.049(5) Uani 1 1 d . . .
H25A H 0.5284 0.8389 0.0143 0.059 Uiso 1 1 calc R . .
C26 C 0.4209(14) 0.8220(14) 0.1086(11) 0.039(5) Uani 1 1 d . . .
C27 C 0.5884(17) 0.7782(15) 0.1552(11) 0.043(5) Uani 1 1 d . . .
C28 C 0.6631(17) 0.8672(17) 0.1543(11) 0.056(6) Uani 1 1 d . . .
H28A H 0.6335 0.9216 0.1488 0.067 Uiso 1 1 calc R . .
C29 C 0.7746(19) 0.8805(15) 0.1607(12) 0.057(6) Uani 1 1 d . . .
H29A H 0.8224 0.9438 0.1615 0.068 Uiso 1 1 calc R . .
C30 C 0.8211(17) 0.8022(16) 0.1663(13) 0.061(6) Uani 1 1 d . . .
H30A H 0.9005 0.8107 0.1706 0.074 Uiso 1 1 calc R . .
C31 C 0.7481(18) 0.7108(16) 0.1653(10) 0.054(6) Uani 1 1 d . . .
H31A H 0.7783 0.6561 0.1681 0.065 Uiso 1 1 calc R . .
C32 C 0.6322(16) 0.6979(13) 0.1602(11) 0.039(5) Uani 1 1 d . . .
C33 C 0.5727(17) 0.5186(12) 0.1734(12) 0.039(5) Uani 1 1 d . . .
C34 C 0.4715(16) 0.4375(14) 0.1653(12) 0.053(6) Uani 1 1 d . . .
H34A H 0.4034 0.4638 0.1611 0.063 Uiso 1 1 calc R . .
C35 C 0.4670(17) 0.3892(15) 0.2447(14) 0.079(7) Uani 1 1 d . . .
H35A H 0.4707 0.4394 0.2987 0.119 Uiso 1 1 calc R . .
H35B H 0.5311 0.3595 0.2469 0.119 Uiso 1 1 calc R . .
H35C H 0.3965 0.3377 0.2392 0.119 Uiso 1 1 calc R . .
C36 C 0.4760(19) 0.3648(16) 0.0792(16) 0.105(10) Uani 1 1 d . . .
H36A H 0.4757 0.3979 0.0303 0.158 Uiso 1 1 calc R . .
H36B H 0.4102 0.3082 0.0707 0.158 Uiso 1 1 calc R . .
H36C H 0.5449 0.3418 0.0816 0.158 Uiso 1 1 calc R . .
C37 C 0.2147(15) 0.8474(16) 0.2676(10) 0.050(6) Uani 1 1 d . . .
C38 C 0.1936(16) 0.8068(13) 0.3511(12) 0.044(5) Uani 1 1 d . . .
H38A H 0.2486 0.7666 0.3575 0.053 Uiso 1 1 calc R . .
C39 C 0.214(2) 0.8891(16) 0.4251(12) 0.084(7) Uani 1 1 d . . .
H39A H 0.2003 0.8647 0.4790 0.125 Uiso 1 1 calc R . .
H39B H 0.1630 0.9310 0.4183 0.125 Uiso 1 1 calc R . .
H39C H 0.2922 0.9277 0.4286 0.125 Uiso 1 1 calc R . .
C40 C 0.0790(19) 0.7416(17) 0.3401(13) 0.097(8) Uani 1 1 d . . .
H40A H 0.0641 0.7145 0.3924 0.145 Uiso 1 1 calc R . .
H40B H 0.0724 0.6873 0.2887 0.145 Uiso 1 1 calc R . .
H40C H 0.0242 0.7795 0.3317 0.145 Uiso 1 1 calc R . .
C1C C 0.7797(17) 0.2983(15) 0.3508(13) 0.064(6) Uani 1 1 d . . .
H1CA H 0.7413 0.2273 0.3307 0.077 Uiso 1 1 calc R . .
H1CB H 0.7211 0.3358 0.3585 0.077 Uiso 1 1 calc R . .
C2C C 0.848(2) 0.3149(15) 0.4413(13) 0.087(8) Uani 1 1 d . . .
H2CA H 0.7971 0.2921 0.4840 0.131 Uiso 1 1 calc R . .
H2CB H 0.8846 0.3854 0.4624 0.131 Uiso 1 1 calc R . .
H2CC H 0.9060 0.2774 0.4341 0.131 Uiso 1 1 calc R . .
C3C C 0.9241(14) 0.4346(14) 0.3102(12) 0.054(5) Uani 1 1 d . . .
H3CA H 0.9822 0.4370 0.3565 0.065 Uiso 1 1 calc R . .
H3CB H 0.9637 0.4520 0.2592 0.065 Uiso 1 1 calc R . .
C4C C 0.8629(17) 0.5103(12) 0.3433(13) 0.072(6) Uani 1 1 d . . .
H4CA H 0.9164 0.5755 0.3595 0.107 Uiso 1 1 calc R . .
H4CB H 0.8249 0.4952 0.3948 0.107 Uiso 1 1 calc R . .
H4CC H 0.8069 0.5106 0.2974 0.107 Uiso 1 1 calc R . .
C5C C 0.7718(17) 0.3221(14) 0.2030(13) 0.061(6) Uani 1 1 d . . .
H5CA H 0.7223 0.2542 0.1876 0.073 Uiso 1 1 calc R . .
H5CB H 0.7232 0.3680 0.2200 0.073 Uiso 1 1 calc R . .
C6C C 0.8270(16) 0.3439(16) 0.1240(13) 0.076(7) Uani 1 1 d . . .
H6CA H 0.7693 0.3362 0.0766 0.114 Uiso 1 1 calc R . .
H6CB H 0.8743 0.2981 0.1056 0.114 Uiso 1 1 calc R . .
H6CC H 0.8738 0.4120 0.1375 0.114 Uiso 1 1 calc R . .
C7C C 0.9323(17) 0.2649(15) 0.2577(12) 0.066(6) Uani 1 1 d . . .
H7CA H 0.9813 0.2915 0.2147 0.079 Uiso 1 1 calc R . .
H7CB H 0.9813 0.2693 0.3106 0.079 Uiso 1 1 calc R . .
C8C C 0.8773(16) 0.1572(14) 0.2192(13) 0.072(7) Uani 1 1 d . . .
H8CA H 0.9355 0.1205 0.2086 0.109 Uiso 1 1 calc R . .
H8CB H 0.8342 0.1510 0.1637 0.109 Uiso 1 1 calc R . .
H8CC H 0.8266 0.1302 0.2603 0.109 Uiso 1 1 calc R . .
C1S C 0.8529(16) 0.8914(15) 0.6350(13) 0.042(6) Uiso 0.80 1 d P . .
H1SA H 0.8033 0.9009 0.5881 0.051 Uiso 0.80 1 calc PR . .
H1SB H 0.8512 0.9417 0.6887 0.051 Uiso 0.80 1 calc PR . .
C2S C 0.8406(19) 0.7696(17) 0.9281(16) 0.038(6) Uiso 0.67 1 d P . .
H2SA H 0.8376 0.7168 0.8753 0.045 Uiso 0.67 1 calc PR . .
H2SB H 0.7892 0.7416 0.9692 0.045 Uiso 0.67 1 calc PR . .
Cl1S Cl 0.9881(5) 0.9086(5) 0.6040(4) 0.0624(19) Uani 0.80 1 d P . .
Cl2S Cl 0.8008(5) 0.7718(5) 0.6553(5) 0.0610(19) Uani 0.80 1 d P . .
Cl3S Cl 0.7980(8) 0.8685(6) 0.8988(6) 0.082(3) Uani 0.67 1 d P . .
Cl4S Cl 0.9808(6) 0.8130(6) 0.9789(4) 0.061(2) Uani 0.67 1 d P . .
Co1 Co 0.37779(16) 0.7224(2) 0.24127(19) 0.0437(6) Uani 1 1 d . . .
N1 N 0.2876(11) 0.5936(10) 0.2484(9) 0.040(4) Uani 1 1 d . . .
N2 N 0.4658(12) 0.7205(11) 0.3459(9) 0.038(4) Uiso 1 1 d . . .
N3 N 0.5469(13) 0.9156(11) 0.3526(9) 0.044(4) Uani 1 1 d . . .
H3B H 0.4752 0.8872 0.3544 0.052 Uiso 1 1 calc R . .
N4 N 0.2923(11) 0.8127(10) 0.2171(9) 0.039(4) Uani 1 1 d . . .
N5 N 0.4724(13) 0.7675(10) 0.1545(9) 0.042(4) Uani 1 1 d . . .
N6 N 0.5604(13) 0.6077(11) 0.1590(8) 0.041(4) Uani 1 1 d . . .
H6A H 0.4897 0.6063 0.1459 0.049 Uiso 1 1 calc R . .
N1C N 0.8525(10) 0.3302(13) 0.2829(10) 0.043(3) Uani 1 1 d . . .
O1 O 0.1482(11) 0.4518(10) 0.1961(8) 0.067(4) Uani 1 1 d . . .
O2 O 0.6664(12) 1.0632(10) 0.3362(10) 0.074(5) Uani 1 1 d . . .
O3 O 0.1621(11) 0.9040(10) 0.2504(8) 0.064(4) Uani 1 1 d . . .
O4 O 0.6688(10) 0.5115(9) 0.1947(9) 0.065(4) 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
C6 C1 C2 121.0(16) . . ?
C6 C1 N1 113.4(14) . . ?
C2 C1 N1 125.5(16) . . ?
C3 C2 C1 119.6(18) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C2 C3 C4 118.1(19) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C5 C4 C3 125.2(18) . . ?
C5 C4 H4A 117.4 . . ?
C3 C4 H4A 117.4 . . ?
C4 C5 C6 116.3(18) . . ?
C4 C5 H5A 121.9 . . ?
C6 C5 H5A 121.9 . . ?
N2 C6 C1 120.7(14) . . ?
N2 C6 C5 119.8(16) . . ?
C1 C6 C5 119.5(17) . . ?
N2 C7 C8 123.7(17) . . ?
N2 C7 C12 120.5(16) . . ?
C8 C7 C12 115.4(17) . . ?
C9 C8 C7 120.3(17) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C8 C9 C10 121.7(18) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C11 C10 C9 119(2) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 C12 122.4(18) . . ?
C10 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C11 C12 N3 124.5(18) . . ?
C11 C12 C7 120.6(17) . . ?
N3 C12 C7 114.6(17) . . ?
O2 C13 N3 128(2) . . ?
O2 C13 C14 119(2) . . ?
N3 C13 C14 112.9(19) . . ?
C15 C14 C16 114.6(18) . . ?
C15 C14 C13 105.0(16) . . ?
C16 C14 C13 108.8(16) . . ?
C15 C14 H14A 109.4 . . ?
C16 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 N1 127.2(16) . . ?
O1 C17 C18 117.5(17) . . ?
N1 C17 C18 115.1(16) . . ?
C19 C18 C17 109.8(15) . . ?
C19 C18 C20 110.0(14) . . ?
C17 C18 C20 109.4(16) . . ?
C19 C18 H18A 109.2 . . ?
C17 C18 H18A 109.2 . . ?
C20 C18 H18A 109.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 N4 115.1(15) . . ?
C26 C21 C22 118.8(16) . . ?
N4 C21 C22 126.1(16) . . ?
C23 C22 C21 120.0(17) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.9(18) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 119.4(19) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 121.2(19) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C25 C26 C21 119.8(17) . . ?
C25 C26 N5 123.8(16) . . ?
C21 C26 N5 116.1(16) . . ?
C28 C27 C32 118.1(19) . . ?
C28 C27 N5 122.3(17) . . ?
C32 C27 N5 119.6(18) . . ?
C29 C28 C27 123(2) . . ?
C29 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
C28 C29 C30 120(2) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C31 118(2) . . ?
C29 C30 H30A 121.0 . . ?
C31 C30 H30A 121.0 . . ?
C32 C31 C30 121(2) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
N6 C32 C31 121.4(16) . . ?
N6 C32 C27 119.7(17) . . ?
C31 C32 C27 119.0(18) . . ?
O4 C33 N6 118.7(17) . . ?
O4 C33 C34 123.1(15) . . ?
N6 C33 C34 118.2(16) . . ?
C33 C34 C36 105.9(17) . . ?
C33 C34 C35 111.2(16) . . ?
C36 C34 C35 112.3(18) . . ?
C33 C34 H34A 109.1 . . ?
C36 C34 H34A 109.1 . . ?
C35 C34 H34A 109.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 N4 125.4(18) . . ?
O3 C37 C38 119.5(17) . . ?
N4 C37 C38 115.0(18) . . ?
C39 C38 C40 114.6(18) . . ?
C39 C38 C37 108.3(15) . . ?
C40 C38 C37 108.2(15) . . ?
C39 C38 H38A 108.5 . . ?
C40 C38 H38A 108.5 . . ?
C37 C38 H38A 108.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1C C1C C2C 112.2(16) . . ?
N1C C1C H1CA 109.2 . . ?
C2C C1C H1CA 109.2 . . ?
N1C C1C H1CB 109.2 . . ?
C2C C1C H1CB 109.2 . . ?
H1CA C1C H1CB 107.9 . . ?
C1C C2C H2CA 109.5 . . ?
C1C C2C H2CB 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
C1C C2C H2CC 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C4C C3C N1C 115.4(15) . . ?
C4C C3C H3CA 108.4 . . ?
N1C C3C H3CA 108.4 . . ?
C4C C3C H3CB 108.4 . . ?
N1C C3C H3CB 108.4 . . ?
H3CA C3C H3CB 107.5 . . ?
C3C C4C H4CA 109.5 . . ?
C3C C4C H4CB 109.5 . . ?
H4CA C4C H4CB 109.5 . . ?
C3C C4C H4CC 109.5 . . ?
H4CA C4C H4CC 109.5 . . ?
H4CB C4C H4CC 109.5 . . ?
C6C C5C N1C 115.3(17) . . ?
C6C C5C H5CA 108.5 . . ?
N1C C5C H5CA 108.5 . . ?
C6C C5C H5CB 108.5 . . ?
N1C C5C H5CB 108.5 . . ?
H5CA C5C H5CB 107.5 . . ?
C5C C6C H6CA 109.5 . . ?
C5C C6C H6CB 109.5 . . ?
H6CA C6C H6CB 109.5 . . ?
C5C C6C H6CC 109.5 . . ?
H6CA C6C H6CC 109.5 . . ?
H6CB C6C H6CC 109.5 . . ?
C8C C7C N1C 115.6(17) . . ?
C8C C7C H7CA 108.4 . . ?
N1C C7C H7CA 108.4 . . ?
C8C C7C H7CB 108.4 . . ?
N1C C7C H7CB 108.4 . . ?
H7CA C7C H7CB 107.4 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
Cl1S C1S Cl2S 111.8(11) . . ?
Cl1S C1S H1SA 109.3 . . ?
Cl2S C1S H1SA 109.3 . . ?
Cl1S C1S H1SB 109.3 . . ?
Cl2S C1S H1SB 109.3 . . ?
H1SA C1S H1SB 107.9 . . ?
Cl3S C2S Cl4S 109.2(13) . . ?
Cl3S C2S H2SA 109.8 . . ?
Cl4S C2S H2SA 109.8 . . ?
Cl3S C2S H2SB 109.8 . . ?
Cl4S C2S H2SB 109.8 . . ?
H2SA C2S H2SB 108.3 . . ?
N5 Co1 N1 132.7(6) . . ?
N5 Co1 N4 85.1(6) . . ?
N1 Co1 N4 114.6(4) . . ?
N5 Co1 N2 111.7(5) . . ?
N1 Co1 N2 87.3(6) . . ?
N4 Co1 N2 131.8(6) . . ?
C17 N1 C1 123.8(15) . . ?
C17 N1 Co1 126.9(12) . . ?
C1 N1 Co1 109.1(11) . . ?
C7 N2 C6 121.2(15) . . ?
C7 N2 Co1 126.8(12) . . ?
C6 N2 Co1 107.6(11) . . ?
C13 N3 C12 124.9(17) . . ?
C13 N3 H3B 117.5 . . ?
C12 N3 H3B 117.5 . . ?
C37 N4 C21 122.9(15) . . ?
C37 N4 Co1 127.1(13) . . ?
C21 N4 Co1 110.0(11) . . ?
C27 N5 C26 120.1(15) . . ?
C27 N5 Co1 125.9(11) . . ?
C26 N5 Co1 110.4(12) . . ?
C32 N6 C33 135.2(16) . . ?
C32 N6 H6A 112.4 . . ?
C33 N6 H6A 112.4 . . ?
C1C N1C C3C 113.9(15) . . ?
C1C N1C C7C 111.8(15) . . ?
C3C N1C C7C 106.5(12) . . ?
C1C N1C C5C 105.8(12) . . ?
C3C N1C C5C 109.1(14) . . ?
C7C N1C C5C 109.7(15) . . ?
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 C6 1.40(2) . ?
C1 C2 1.41(2) . ?
C1 N1 1.435(19) . ?
C2 C3 1.38(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.39(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.37(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.44(2) . ?
C5 H5A 0.9500 . ?
C6 N2 1.379(19) . ?
C7 N2 1.355(19) . ?
C7 C8 1.41(2) . ?
C7 C12 1.42(2) . ?
C8 C9 1.36(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.37(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.32(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.36(2) . ?
C11 H11A 0.9500 . ?
C12 N3 1.41(2) . ?
C13 O2 1.21(2) . ?
C13 N3 1.37(3) . ?
C13 C14 1.59(3) . ?
C14 C15 1.49(2) . ?
C14 C16 1.50(2) . ?
C14 H14A 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O1 1.265(19) . ?
C17 N1 1.30(2) . ?
C17 C18 1.54(2) . ?
C18 C19 1.52(2) . ?
C18 C20 1.55(2) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.39(2) . ?
C21 N4 1.397(19) . ?
C21 C22 1.42(2) . ?
C22 C23 1.39(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.35(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.41(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.38(2) . ?
C25 H25A 0.9500 . ?
C26 N5 1.40(2) . ?
C27 C28 1.38(2) . ?
C27 C32 1.39(2) . ?
C27 N5 1.39(2) . ?
C28 C29 1.33(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.39(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.39(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.39(2) . ?
C31 H31A 0.9500 . ?
C32 N6 1.37(2) . ?
C33 O4 1.249(19) . ?
C33 N6 1.38(2) . ?
C33 C34 1.46(2) . ?
C34 C36 1.53(2) . ?
C34 C35 1.54(2) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O3 1.21(2) . ?
C37 N4 1.37(2) . ?
C37 C38 1.54(2) . ?
C38 C39 1.44(2) . ?
C38 C40 1.47(2) . ?
C38 H38A 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C1C N1C 1.48(2) . ?
C1C C2C 1.57(2) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C3C C4C 1.48(2) . ?
C3C N1C 1.50(2) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C4C H4CA 0.9800 . ?
C4C H4CB 0.9800 . ?
C4C H4CC 0.9800 . ?
C5C C6C 1.48(3) . ?
C5C N1C 1.54(2) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C6C H6CA 0.9800 . ?
C6C H6CB 0.9800 . ?
C6C H6CC 0.9800 . ?
C7C C8C 1.51(2) . ?
C7C N1C 1.51(2) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C8C H8CA 0.9800 . ?
C8C H8CB 0.9800 . ?
C8C H8CC 0.9800 . ?
C1S Cl1S 1.716(19) . ?
C1S Cl2S 1.77(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl3S 1.76(2) . ?
C2S Cl4S 1.78(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
Co1 N5 1.923(15) . ?
Co1 N1 1.933(14) . ?
Co1 N4 1.933(13) . ?
Co1 N2 1.943(14) . ?
N3 H3B 0.8800 . ?
N6 H6A 0.8800 . ?
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
C6 C1 C2 C3 1(3) . . . . ?
N1 C1 C2 C3 178.1(16) . . . . ?
C1 C2 C3 C4 1(3) . . . . ?
C2 C3 C4 C5 -4(3) . . . . ?
C3 C4 C5 C6 6(3) . . . . ?
C2 C1 C6 N2 -177.2(15) . . . . ?
N1 C1 C6 N2 5(2) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
N1 C1 C6 C5 -176.8(14) . . . . ?
C4 C5 C6 N2 174.2(15) . . . . ?
C4 C5 C6 C1 -4(2) . . . . ?
N2 C7 C8 C9 178.9(16) . . . . ?
C12 C7 C8 C9 6(2) . . . . ?
C7 C8 C9 C10 -6(3) . . . . ?
C8 C9 C10 C11 6(3) . . . . ?
C9 C10 C11 C12 -6(3) . . . . ?
C10 C11 C12 N3 179.8(18) . . . . ?
C10 C11 C12 C7 6(3) . . . . ?
N2 C7 C12 C11 -179.0(16) . . . . ?
C8 C7 C12 C11 -6(2) . . . . ?
N2 C7 C12 N3 6(2) . . . . ?
C8 C7 C12 N3 179.9(14) . . . . ?
O2 C13 C14 C15 -71(2) . . . . ?
N3 C13 C14 C15 105.8(18) . . . . ?
O2 C13 C14 C16 52(2) . . . . ?
N3 C13 C14 C16 -131.1(18) . . . . ?
O1 C17 C18 C19 -49(2) . . . . ?
N1 C17 C18 C19 127.2(18) . . . . ?
O1 C17 C18 C20 72(2) . . . . ?
N1 C17 C18 C20 -112.0(19) . . . . ?
C26 C21 C22 C23 -1(3) . . . . ?
N4 C21 C22 C23 177.1(16) . . . . ?
C21 C22 C23 C24 0(3) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C23 C24 C25 C26 0(3) . . . . ?
C24 C25 C26 C21 -1(3) . . . . ?
C24 C25 C26 N5 173.0(18) . . . . ?
N4 C21 C26 C25 -176.8(16) . . . . ?
C22 C21 C26 C25 1(3) . . . . ?
N4 C21 C26 N5 9(2) . . . . ?
C22 C21 C26 N5 -173.1(15) . . . . ?
C32 C27 C28 C29 -2(3) . . . . ?
N5 C27 C28 C29 175.4(16) . . . . ?
C27 C28 C29 C30 2(3) . . . . ?
C28 C29 C30 C31 0(3) . . . . ?
C29 C30 C31 C32 -1(3) . . . . ?
C30 C31 C32 N6 179.8(17) . . . . ?
C30 C31 C32 C27 1(3) . . . . ?
C28 C27 C32 N6 -178.3(15) . . . . ?
N5 C27 C32 N6 4(3) . . . . ?
C28 C27 C32 C31 1(3) . . . . ?
N5 C27 C32 C31 -176.8(14) . . . . ?
O4 C33 C34 C36 -75(2) . . . . ?
N6 C33 C34 C36 106.4(19) . . . . ?
O4 C33 C34 C35 47(3) . . . . ?
N6 C33 C34 C35 -131.4(17) . . . . ?
O3 C37 C38 C39 -57(2) . . . . ?
N4 C37 C38 C39 124.1(18) . . . . ?
O3 C37 C38 C40 67(2) . . . . ?
N4 C37 C38 C40 -111.1(18) . . . . ?
O1 C17 N1 C1 -2(3) . . . . ?
C18 C17 N1 C1 -177.7(15) . . . . ?
O1 C17 N1 Co1 -177.2(15) . . . . ?
C18 C17 N1 Co1 7(3) . . . . ?
C6 C1 N1 C17 171.3(17) . . . . ?
C2 C1 N1 C17 -6(3) . . . . ?
C6 C1 N1 Co1 -12.8(16) . . . . ?
C2 C1 N1 Co1 169.6(14) . . . . ?
N5 Co1 N1 C17 -54.1(19) . . . . ?
N4 Co1 N1 C17 53.1(18) . . . . ?
N2 Co1 N1 C17 -171.5(17) . . . . ?
N5 Co1 N1 C1 130.1(11) . . . . ?
N4 Co1 N1 C1 -122.7(10) . . . . ?
N2 Co1 N1 C1 12.7(11) . . . . ?
C8 C7 N2 C6 34(2) . . . . ?
C12 C7 N2 C6 -153.3(15) . . . . ?
C8 C7 N2 Co1 -119.3(16) . . . . ?
C12 C7 N2 Co1 54(2) . . . . ?
C1 C6 N2 C7 -152.4(16) . . . . ?
C5 C6 N2 C7 29(2) . . . . ?
C1 C6 N2 Co1 5.3(18) . . . . ?
C5 C6 N2 Co1 -172.8(12) . . . . ?
N5 Co1 N2 C7 10.7(18) . . . . ?
N1 Co1 N2 C7 146.1(15) . . . . ?
N4 Co1 N2 C7 -92.8(16) . . . . ?
N5 Co1 N2 C6 -145.4(9) . . . . ?
N1 Co1 N2 C6 -10.0(11) . . . . ?
N4 Co1 N2 C6 111.1(11) . . . . ?
O2 C13 N3 C12 -4(3) . . . . ?
C14 C13 N3 C12 -179.7(14) . . . . ?
C11 C12 N3 C13 16(3) . . . . ?
C7 C12 N3 C13 -170.2(17) . . . . ?
O3 C37 N4 C21 0(3) . . . . ?
C38 C37 N4 C21 178.4(15) . . . . ?
O3 C37 N4 Co1 -179.8(14) . . . . ?
C38 C37 N4 Co1 -1(2) . . . . ?
C26 C21 N4 C37 162.2(16) . . . . ?
C22 C21 N4 C37 -16(3) . . . . ?
C26 C21 N4 Co1 -18.0(19) . . . . ?
C22 C21 N4 Co1 163.9(14) . . . . ?
N5 Co1 N4 C37 -163.7(15) . . . . ?
N1 Co1 N4 C37 61.1(16) . . . . ?
N2 Co1 N4 C37 -48.7(17) . . . . ?
N5 Co1 N4 C21 16.5(11) . . . . ?
N1 Co1 N4 C21 -118.7(11) . . . . ?
N2 Co1 N4 C21 131.5(11) . . . . ?
C28 C27 N5 C26 34(2) . . . . ?
C32 C27 N5 C26 -148.3(17) . . . . ?
C28 C27 N5 Co1 -122.3(16) . . . . ?
C32 C27 N5 Co1 55(2) . . . . ?
C25 C26 N5 C27 31(3) . . . . ?
C21 C26 N5 C27 -154.6(15) . . . . ?
C25 C26 N5 Co1 -169.1(15) . . . . ?
C21 C26 N5 Co1 5.2(19) . . . . ?
N1 Co1 N5 C27 -94.3(15) . . . . ?
N4 Co1 N5 C27 146.3(15) . . . . ?
N2 Co1 N5 C27 13.0(17) . . . . ?
N1 Co1 N5 C26 107.3(12) . . . . ?
N4 Co1 N5 C26 -12.0(12) . . . . ?
N2 Co1 N5 C26 -145.3(10) . . . . ?
C31 C32 N6 C33 11(3) . . . . ?
C27 C32 N6 C33 -170.2(18) . . . . ?
O4 C33 N6 C32 2(3) . . . . ?
C34 C33 N6 C32 -179.9(17) . . . . ?
C2C C1C N1C C3C -53(2) . . . . ?
C2C C1C N1C C7C 68(2) . . . . ?
C2C C1C N1C C5C -172.9(14) . . . . ?
C4C C3C N1C C1C -52(2) . . . . ?
C4C C3C N1C C7C -176.1(14) . . . . ?
C4C C3C N1C C5C 65(2) . . . . ?
C8C C7C N1C C1C 61(2) . . . . ?
C8C C7C N1C C3C -174.0(14) . . . . ?
C8C C7C N1C C5C -56(2) . . . . ?
C6C C5C N1C C1C -175.9(15) . . . . ?
C6C C5C N1C C3C 61(2) . . . . ?
C6C C5C N1C C7C -55(2) . . . . ?
