#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006693.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_7006693
loop_
_publ_author_name
'Cohen, Claire T.'
'Thomas, Christophe M.'
'Peretti, Kathryn L.'
'Lobkovsky, Emil B.'
'Coates, Geoffrey W.'
_publ_section_title
;
 Copolymerization of cyclohexene oxide and carbon dioxide using
 (salen)Co(III) complexes: synthesis and characterization of
 syndiotactic poly(cyclohexene carbonate).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              237
_journal_page_last               249
_journal_paper_doi               10.1039/b513107c
_journal_year                    2006
_chemical_formula_sum            'C40 H61 Cl2 Co I N2 O2'
_chemical_formula_weight         858.64
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.299(9)
_cell_angle_beta                 105.834(9)
_cell_angle_gamma                106.802(9)
_cell_formula_units_Z            2
_cell_length_a                   10.969(4)
_cell_length_b                   12.522(5)
_cell_length_c                   16.694(7)
_cell_measurement_temperature    173(2)
_cell_volume                     2058.3(14)
_computing_cell_refinement       'Bruker SAINT'
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.3 deg. 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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10444
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         6823
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.275
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                4607
_reflns_number_total             6823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513107c.txt
_cod_data_source_block           ct7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36 H52 Co I N2 O2 * CH2Cl2, 1/2(C6H14)'
_cod_database_code               7006693
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
I1 I 0.37227(3) 0.16318(3) 0.37169(2) 0.02565(10) Uani 1 1 d . . .
Co1 Co 0.14843(6) 0.02485(6) 0.39392(4) 0.01667(17) Uani 1 1 d . A .
Cl1 Cl 0.4645(2) 0.0637(2) 0.10751(17) 0.0825(7) Uani 1 1 d . . .
Cl2 Cl 0.34419(18) 0.24010(16) 0.08062(12) 0.0560(5) Uani 1 1 d . . .
O1 O 0.1086(3) -0.1040(3) 0.3127(2) 0.0195(9) Uani 1 1 d . . .
O2 O 0.0264(3) 0.0640(3) 0.3121(2) 0.0197(9) Uani 1 1 d . . .
N1 N 0.2492(4) -0.0276(4) 0.4803(3) 0.0206(11) Uani 1 1 d . . .
N2 N 0.1418(4) 0.1245(4) 0.4845(3) 0.0251(12) Uani 1 1 d . . .
C1 C 0.3159(11) 0.0609(9) 0.5606(7) 0.014(3) Uani 0.472(12) 1 d PU A 1
H1A H 0.3830 0.1275 0.5514 0.017 Uiso 0.472(12) 1 calc PR A 1
C1 C 0.2605(12) 0.0297(10) 0.5691(7) 0.023(3) Uani 0.528(12) 1 d PU A 2
H1B H 0.1772 -0.0127 0.5809 0.028 Uiso 0.528(12) 1 calc PR A 2
C1S C 0.3410(6) 0.1200(6) 0.1232(4) 0.0439(18) Uani 1 1 d . . .
H1SB H 0.373(6) 0.131(5) 0.192(4) 0.06(2) Uiso 1 1 d . . .
H1SA H 0.266(8) 0.042(7) 0.093(5) 0.09(3) Uiso 1 1 d . . .
C2 C 0.3821(6) 0.0272(5) 0.6410(4) 0.0254(14) Uani 1 1 d U . .
H2B H 0.466(6) 0.032(5) 0.644(4) 0.05(2) Uiso 1 1 d . . .
H2A H 0.346(8) -0.015(7) 0.654(5) 0.08(3) Uiso 1 1 d . . .
C2S C 0.3930(8) -0.2988(7) 0.0605(5) 0.069(2) Uani 1 1 d U . .
H2S1 H 0.3760 -0.3206 0.1119 0.104 Uiso 1 1 calc R . .
H2S2 H 0.3248 -0.2677 0.0321 0.104 Uiso 1 1 calc R . .
H2S3 H 0.4826 -0.2406 0.0767 0.104 Uiso 1 1 calc R . .
C3 C 0.4314(11) 0.1228(10) 0.7167(7) 0.023(3) Uani 0.514(14) 1 d PU A 1
C3 C 0.3779(14) 0.0935(11) 0.7299(8) 0.028(3) Uani 0.486(14) 1 d PU A 2
C3S C 0.3863(7) -0.4044(7) -0.0004(5) 0.056(2) Uani 1 1 d U . .
H3SB H 0.309(5) -0.449(5) -0.001(3) 0.028(16) Uiso 1 1 d . . .
H3SA H 0.376(5) -0.402(5) -0.066(4) 0.036(17) Uiso 1 1 d . . .
C4 C 0.3708(11) 0.2120(10) 0.7209(7) 0.029(3) Uani 0.514(12) 1 d PU A 1
H4A H 0.4416 0.2861 0.7287 0.035 Uiso 0.514(12) 1 calc PR A 1
H4B H 0.3441 0.2149 0.7730 0.035 Uiso 0.514(12) 1 calc PR A 1
C4 C 0.3173(12) 0.1637(11) 0.7271(7) 0.022(3) Uani 0.486(12) 1 d PU A 2
H4C H 0.3822 0.2348 0.7681 0.026 Uiso 0.486(12) 1 calc PR A 2
H4D H 0.2455 0.1346 0.7521 0.026 Uiso 0.486(12) 1 calc PR A 2
C4S C 0.5002(7) -0.4511(6) 0.0308(5) 0.0490(19) Uani 1 1 d U . .
H4SB H 0.579(7) -0.385(6) 0.055(5) 0.08(3) Uiso 1 1 d . . .
H4SA H 0.496(6) -0.480(6) 0.086(4) 0.06(2) Uiso 1 1 d . . .
C5 C 0.2490(5) 0.2033(5) 0.6462(3) 0.0258(13) Uani 1 1 d U . .
H5B H 0.175(5) 0.193(5) 0.657(3) 0.028(16) Uiso 1 1 d . . .
H5A H 0.267(8) 0.273(7) 0.629(5) 0.10(3) Uiso 1 1 d . . .
C6 C 0.1967(10) 0.0955(9) 0.5711(6) 0.014(2) Uani 0.488(10) 1 d PU A 1
H6A H 0.1276 0.0307 0.5805 0.017 Uiso 0.488(10) 1 calc PR A 1
C6 C 0.2576(10) 0.1483(9) 0.5645(6) 0.017(2) Uani 0.512(10) 1 d PU A 2
H6B H 0.3425 0.1943 0.5561 0.020 Uiso 0.512(10) 1 calc PR A 2
C7 C 0.2904(5) -0.1148(5) 0.4702(3) 0.0255(14) Uani 1 1 d . A .
H7 H 0.336(6) -0.138(6) 0.527(4) 0.07(2) Uiso 1 1 d . . .
C8 C 0.2546(5) -0.1935(4) 0.3915(3) 0.0171(12) Uani 1 1 d . . .
C9 C 0.3082(5) -0.2840(4) 0.3918(3) 0.0188(13) Uani 1 1 d . A .
H9 H 0.367(4) -0.279(4) 0.445(3) 0.006(12) Uiso 1 1 d . . .
C10 C 0.2735(5) -0.3677(4) 0.3208(3) 0.0188(12) Uani 1 1 d . . .
C11 C 0.1818(5) -0.3578(4) 0.2450(3) 0.0211(13) Uani 1 1 d . A .
H11 H 0.165(4) -0.409(4) 0.199(3) 0.008(12) Uiso 1 1 d . . .
C12 C 0.1259(5) -0.2718(4) 0.2388(3) 0.0186(12) Uani 1 1 d . . .
C13 C 0.1634(5) -0.1854(4) 0.3154(3) 0.0185(12) Uani 1 1 d . A .
C14 C 0.3179(5) -0.4731(4) 0.3210(3) 0.0212(13) Uani 1 1 d . A .
C15 C 0.2011(6) -0.5723(5) 0.3253(5) 0.054(2) Uani 1 1 d . . .
H15A H 0.1304 -0.6003 0.2694 0.080 Uiso 1 1 calc R A .
H15B H 0.1646 -0.5457 0.3683 0.080 Uiso 1 1 calc R . .
H15C H 0.2336 -0.6343 0.3409 0.080 Uiso 1 1 calc R . .
C16 C 0.4407(6) -0.4548(5) 0.3976(4) 0.0349(16) Uani 1 1 d . . .
H16A H 0.4710 -0.5209 0.3922 0.052 Uiso 1 1 calc R A .
H16B H 0.4172 -0.4461 0.4501 0.052 Uiso 1 1 calc R . .
H16C H 0.5131 -0.3855 0.4000 0.052 Uiso 1 1 calc R . .
C17 C 0.3518(6) -0.5038(6) 0.2410(4) 0.0513(19) Uani 1 1 d . . .
H17A H 0.4243 -0.4389 0.2375 0.077 Uiso 1 1 calc R A .
H17B H 0.2719 -0.5219 0.1907 0.077 Uiso 1 1 calc R . .
H17C H 0.3813 -0.5705 0.2431 0.077 Uiso 1 1 calc R . .
C18 C 0.0316(5) -0.2665(5) 0.1544(3) 0.0214(13) Uani 1 1 d . A .
C19 C 0.0097(6) -0.3629(5) 0.0807(4) 0.0375(17) Uani 1 1 d . . .
H19A H -0.0505 -0.3550 0.0281 0.056 Uiso 1 1 calc R A .
H19B H -0.0308 -0.4367 0.0933 0.056 Uiso 1 1 calc R . .
H19C H 0.0964 -0.3588 0.0733 0.056 Uiso 1 1 calc R . .
C20 C 0.0914(6) -0.1539(5) 0.1306(3) 0.0291(15) Uani 1 1 d . . .
H20A H 0.1059 -0.0898 0.1764 0.044 Uiso 1 1 calc R A .
H20B H 0.0292 -0.1495 0.0774 0.044 Uiso 1 1 calc R . .
H20C H 0.1776 -0.1503 0.1225 0.044 Uiso 1 1 calc R . .
C21 C -0.1088(5) -0.2755(5) 0.1626(4) 0.0277(15) Uani 1 1 d . . .
H21A H -0.0983 -0.2136 0.2090 0.042 Uiso 1 1 calc R A .
H21B H -0.1489 -0.3495 0.1752 0.042 Uiso 1 1 calc R . .
H21C H -0.1676 -0.2691 0.1088 0.042 Uiso 1 1 calc R . .
C22 C 0.0692(5) 0.1907(5) 0.4781(3) 0.0255(14) Uani 1 1 d . A .
H22 H 0.065(7) 0.229(7) 0.528(5) 0.09(3) Uiso 1 1 d . . .
C23 C -0.0119(5) 0.2070(4) 0.4012(3) 0.0175(12) Uani 1 1 d . . .
C24 C -0.0230(5) 0.1475(4) 0.3206(3) 0.0182(13) Uani 1 1 d . A .
C25 C -0.0938(5) 0.1778(4) 0.2457(3) 0.0176(12) Uani 1 1 d . . .
C26 C -0.1520(5) 0.2590(4) 0.2584(3) 0.0211(13) Uani 1 1 d . A .
H26 H -0.202(4) 0.279(4) 0.212(3) 0.001(11) Uiso 1 1 d . . .
C27 C -0.1469(5) 0.3166(4) 0.3370(3) 0.0180(12) Uani 1 1 d . . .
C28 C -0.0768(5) 0.2888(4) 0.4092(3) 0.0188(12) Uani 1 1 d . A .
H28 H -0.072(5) 0.318(4) 0.465(3) 0.017(14) Uiso 1 1 d . . .
C29 C -0.0991(5) 0.1255(5) 0.1562(3) 0.0225(13) Uani 1 1 d . A .
C30 C -0.1762(5) -0.0047(5) 0.1322(3) 0.0279(15) Uani 1 1 d . . .
H30A H -0.2655 -0.0191 0.1384 0.042 Uiso 1 1 calc R A .
H30B H -0.1260 -0.0423 0.1701 0.042 Uiso 1 1 calc R . .
H30C H -0.1861 -0.0354 0.0729 0.042 Uiso 1 1 calc R . .
C31 C 0.0441(5) 0.1457(5) 0.1528(3) 0.0305(15) Uani 1 1 d . . .
H31A H 0.0395 0.1123 0.0952 0.046 Uiso 1 1 calc R A .
H31B H 0.0906 0.1097 0.1941 0.046 Uiso 1 1 calc R . .
H31C H 0.0937 0.2282 0.1668 0.046 Uiso 1 1 calc R . .
C32 C -0.1712(6) 0.1766(5) 0.0878(3) 0.0312(15) Uani 1 1 d . . .
H32A H -0.2631 0.1644 0.0888 0.047 Uiso 1 1 calc R A .
H32B H -0.1746 0.1394 0.0316 0.047 Uiso 1 1 calc R . .
H32C H -0.1223 0.2589 0.0991 0.047 Uiso 1 1 calc R . .
C33 C -0.2082(5) 0.4142(5) 0.3418(3) 0.0228(13) Uani 1 1 d . A .
C34 C -0.3493(5) 0.3751(6) 0.2767(4) 0.0407(17) Uani 1 1 d . . .
H34A H -0.3842 0.4388 0.2769 0.061 Uiso 1 1 calc R A .
H34B H -0.4088 0.3115 0.2916 0.061 Uiso 1 1 calc R . .
H34C H -0.3455 0.3498 0.2196 0.061 Uiso 1 1 calc R . .
C35 C -0.1130(6) 0.5158(5) 0.3231(4) 0.0432(17) Uani 1 1 d . . .
H35A H -0.1042 0.4932 0.2671 0.065 Uiso 1 1 calc R A .
H35B H -0.0244 0.5407 0.3672 0.065 Uiso 1 1 calc R . .
H35C H -0.1491 0.5788 0.3229 0.065 Uiso 1 1 calc R . .
C36 C -0.2194(6) 0.4481(5) 0.4302(4) 0.0350(16) Uani 1 1 d . . .
H36A H -0.1289 0.4831 0.4723 0.052 Uiso 1 1 calc R A .
H36B H -0.2689 0.3798 0.4458 0.052 Uiso 1 1 calc R . .
H36C H -0.2675 0.5031 0.4290 0.052 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'
I I -0.4742 1.8119 '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
O1 Co1 O2 86.13(15) . . ?
O1 Co1 N2 161.11(18) . . ?
O2 Co1 N2 93.56(18) . . ?
O1 Co1 N1 93.04(17) . . ?
O2 Co1 N1 171.42(17) . . ?
N2 Co1 N1 84.46(19) . . ?
O1 Co1 I1 100.62(12) . . ?
O2 Co1 I1 95.76(11) . . ?
N2 Co1 I1 98.21(14) . . ?
N1 Co1 I1 92.79(14) . . ?
C13 O1 Co1 129.3(3) . . ?
C24 O2 Co1 129.2(3) . . ?
C7 N1 C1 119.2(6) . . ?
C7 N1 C1 119.9(6) . . ?
C1 N1 C1 26.3(5) . . ?
C7 N1 Co1 126.8(4) . . ?
C1 N1 Co1 111.5(5) . . ?
C1 N1 Co1 112.5(5) . . ?
C22 N2 C6 119.3(6) . . ?
C22 N2 C6 119.6(6) . . ?
C6 N2 C6 31.9(5) . . ?
C22 N2 Co1 125.8(4) . . ?
C6 N2 Co1 112.8(5) . . ?
C6 N2 Co1 112.2(5) . . ?
N1 C1 C2 118.6(8) . . ?
N1 C1 C6 101.0(7) . . ?
C2 C1 C6 109.2(9) . . ?
C6 C1 N1 106.4(8) . . ?
C6 C1 C2 113.9(8) . . ?
N1 C1 C2 114.2(8) . . ?
Cl2 C1S Cl1 112.2(4) . . ?
C3 C2 C1 111.3(7) . . ?
C3 C2 C1 114.0(7) . . ?
C1 C2 C1 25.8(5) . . ?
C3 C2 C3 25.6(6) . . ?
C1 C2 C3 116.3(7) . . ?
C1 C2 C3 106.9(7) . . ?
C2 C3 C4 122.2(9) . . ?
C4 C3 C2 118.7(10) . . ?
C4S C3S C2S 114.9(6) . . ?
C3 C4 C5 118.6(9) . . ?
C3 C4 C5 127.2(11) . . ?
C4S C4S C3S 115.2(7) 2_645 . ?
C6 C5 C4 110.5(7) . . ?
C6 C5 C6 31.6(5) . . ?
C4 C5 C6 116.3(7) . . ?
C6 C5 C4 115.1(7) . . ?
C4 C5 C4 28.0(6) . . ?
C6 C5 C4 104.8(7) . . ?
C1 C6 N2 101.9(8) . . ?
C1 C6 C5 109.7(7) . . ?
N2 C6 C5 111.2(7) . . ?
C5 C6 N2 118.3(7) . . ?
C5 C6 C1 109.0(9) . . ?
N2 C6 C1 101.6(7) . . ?
N1 C7 C8 125.0(5) . . ?
C7 C8 C9 117.8(4) . . ?
C7 C8 C13 121.4(5) . . ?
C9 C8 C13 120.7(4) . . ?
C10 C9 C8 122.2(5) . . ?
C9 C10 C11 116.0(5) . . ?
C9 C10 C14 123.5(5) . . ?
C11 C10 C14 120.2(4) . . ?
C12 C11 C10 125.5(5) . . ?
C11 C12 C13 117.0(4) . . ?
C11 C12 C18 121.8(4) . . ?
C13 C12 C18 121.2(5) . . ?
O1 C13 C8 122.7(4) . . ?
O1 C13 C12 118.8(4) . . ?
C8 C13 C12 118.4(5) . . ?
C17 C14 C16 107.9(5) . . ?
C17 C14 C15 109.8(5) . . ?
C16 C14 C15 108.3(5) . . ?
C17 C14 C10 111.0(5) . . ?
C16 C14 C10 112.3(4) . . ?
C15 C14 C10 107.5(4) . . ?
C19 C18 C20 107.2(5) . . ?
C19 C18 C12 112.8(5) . . ?
C20 C18 C12 109.6(4) . . ?
C19 C18 C21 107.4(4) . . ?
C20 C18 C21 109.7(5) . . ?
C12 C18 C21 110.0(4) . . ?
N2 C22 C23 126.7(5) . . ?
C24 C23 C28 121.4(5) . . ?
C24 C23 C22 121.3(5) . . ?
C28 C23 C22 117.2(5) . . ?
O2 C24 C23 122.1(4) . . ?
O2 C24 C25 119.7(4) . . ?
C23 C24 C25 118.3(5) . . ?
C26 C25 C24 116.9(5) . . ?
C26 C25 C29 121.5(5) . . ?
C24 C25 C29 121.6(5) . . ?
C25 C26 C27 126.2(5) . . ?
C28 C27 C26 116.8(5) . . ?
C28 C27 C33 122.7(5) . . ?
C26 C27 C33 120.3(5) . . ?
C27 C28 C23 120.2(5) . . ?
C32 C29 C25 112.1(5) . . ?
C32 C29 C31 108.2(5) . . ?
C25 C29 C31 110.2(4) . . ?
C32 C29 C30 107.0(4) . . ?
C25 C29 C30 110.6(4) . . ?
C31 C29 C30 108.6(5) . . ?
C35 C33 C34 111.5(5) . . ?
C35 C33 C36 109.7(5) . . ?
C34 C33 C36 107.8(5) . . ?
C35 C33 C27 106.1(4) . . ?
C34 C33 C27 110.0(4) . . ?
C36 C33 C27 111.7(5) . . ?
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
I1 Co1 2.7144(11) . ?
Co1 O1 1.828(3) . ?
Co1 O2 1.858(3) . ?
Co1 N2 1.866(4) . ?
Co1 N1 1.877(4) . ?
Cl1 C1S 1.760(7) . ?
Cl2 C1S 1.739(8) . ?
O1 C13 1.325(6) . ?
O2 C24 1.318(6) . ?
N1 C7 1.305(7) . ?
N1 C1 1.476(11) . ?
N1 C1 1.519(12) . ?
N2 C22 1.300(7) . ?
N2 C6 1.497(10) . ?
N2 C6 1.539(11) . ?
C1 C2 1.515(12) . ?
C1 C6 1.537(16) . ?
C1 C6 1.505(16) . ?
C1 C2 1.543(12) . ?
C2 C3 1.480(12) . ?
C2 C3 1.624(14) . ?
C2S C3S 1.533(11) . ?
C3 C4 1.459(17) . ?
C3 C4 1.244(18) . ?
C3S C4S 1.523(11) . ?
C4 C5 1.524(12) . ?
C4 C5 1.569(13) . ?
C4S C4S 1.495(15) 2_645 ?
C5 C6 1.487(12) . ?
C5 C6 1.566(11) . ?
C7 C8 1.421(7) . ?
C8 C9 1.420(7) . ?
C8 C13 1.422(7) . ?
C9 C10 1.363(7) . ?
C10 C11 1.430(7) . ?
C10 C14 1.533(7) . ?
C11 C12 1.387(8) . ?
C12 C13 1.442(7) . ?
C12 C18 1.526(7) . ?
C14 C17 1.515(8) . ?
C14 C16 1.519(7) . ?
C14 C15 1.529(8) . ?
C18 C19 1.524(8) . ?
C18 C20 1.524(8) . ?
C18 C21 1.557(7) . ?
C22 C23 1.425(7) . ?
C23 C24 1.409(7) . ?
C23 C28 1.419(7) . ?
C24 C25 1.440(7) . ?
C25 C26 1.371(7) . ?
C25 C29 1.532(7) . ?
C26 C27 1.394(7) . ?
C27 C28 1.385(7) . ?
C27 C33 1.560(7) . ?
C29 C32 1.525(8) . ?
C29 C31 1.535(7) . ?
C29 C30 1.545(7) . ?
C33 C35 1.522(8) . ?
C33 C34 1.524(7) . ?
C33 C36 1.530(8) . ?
