Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2006

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Geoffrey Coates'
'Claire T. Cohen'
'Emil Lobkovsky'
'Kathryn L. Peretti'
'Christophe M. Thomas'

_publ_contact_author_name        'Geoffrey Coates'
_publ_contact_author_address     
;
Department of Chemistry and Chemical Biology
Cornell University
Baker Laboratory
Ithaca
NY
14853-1301
UNITED STATES OF AMERICA
;

_publ_contact_author_email       GC39@CORNELL.EDU

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Copolymerization of cyclohexene oxide and carbon
dioxide using (salen)Co(III) complexes: synthesis and characterization
of syndiotactic poly(cyclohexene carbonate)
;

# Attachment 'claire6.cif'

data_claire6
_database_code_depnum_ccdc_archive 'CCDC 289855'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H128 Cl2 Co2 N4 O4'
_chemical_formula_weight         1590.78

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.5088(11)
_cell_length_b                   10.1068(6)
_cell_length_c                   29.765(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.639(3)
_cell_angle_gamma                90.00
_cell_volume                     4355.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2733
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      18.51

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9076
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23614
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         20.87
_reflns_number_total             8926
_reflns_number_gt                7177
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_reduction        'Bruker SAINT+'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+8.5373P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_number_reflns         8926
_refine_ls_number_parameters     973
_refine_ls_number_restraints     955
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.10176(6) 0.81508(9) 0.53698(4) 0.0195(3) Uani 1 1 d U . .
Cl1 Cl 1.15984(14) 1.0266(2) 0.52569(8) 0.0330(6) Uani 1 1 d U . .
O1 O 1.0657(3) 0.8235(5) 0.59526(16) 0.0234(13) Uani 1 1 d U . .
O2 O 1.2090(3) 0.7366(5) 0.56041(17) 0.0223(13) Uani 1 1 d U . .
N1 N 0.9832(4) 0.8562(6) 0.5114(2) 0.0162(14) Uani 1 1 d U . .
N2 N 1.1243(4) 0.7510(6) 0.4792(2) 0.0154(15) Uani 1 1 d U . .
C1 C 0.9822(5) 0.8646(8) 0.4621(3) 0.0197(18) Uani 1 1 d U . .
H1 H 1.0168 0.9462 0.4544 0.024 Uiso 1 1 calc R . .
C2 C 0.8883(5) 0.8696(8) 0.4365(3) 0.0193(19) Uani 1 1 d U . .
H2B H 0.8557 0.9522 0.4438 0.023 Uiso 1 1 calc R . .
H2A H 0.8502 0.7936 0.4451 0.023 Uiso 1 1 calc R . .
C3 C 0.9025(6) 0.8644(8) 0.3857(3) 0.029(2) Uani 1 1 d U . .
H3B H 0.8415 0.8649 0.3687 0.035 Uiso 1 1 calc R . .
H3A H 0.9366 0.9443 0.3770 0.035 Uiso 1 1 calc R . .
C4 C 0.9554(5) 0.7427(8) 0.3730(3) 0.024(2) Uani 1 1 d U . .
H4B H 0.9631 0.7431 0.3402 0.029 Uiso 1 1 calc R . .
H4A H 0.9199 0.6626 0.3802 0.029 Uiso 1 1 calc R . .
C5 C 1.0509(5) 0.7380(8) 0.3985(3) 0.0195(19) Uani 1 1 d U . .
H5B H 1.0829 0.6548 0.3914 0.023 Uiso 1 1 calc R . .
H5A H 1.0890 0.8133 0.3893 0.023 Uiso 1 1 calc R . .
C6 C 1.0382(5) 0.7454(7) 0.4484(3) 0.0152(17) Uani 1 1 d U . .
H6 H 1.0033 0.6644 0.4566 0.018 Uiso 1 1 calc R . .
C7 C 0.9097(5) 0.8783(7) 0.5337(3) 0.0154(19) Uani 1 1 d U . .
H7 H 0.8537 0.8944 0.5163 0.019 Uiso 1 1 calc R . .
C8 C 0.9052(5) 0.8807(7) 0.5811(3) 0.0179(18) Uani 1 1 d U . .
C9 C 0.8191(5) 0.9067(7) 0.5977(3) 0.0177(18) Uani 1 1 d U . .
H9 H 0.7672 0.9200 0.5771 0.021 Uiso 1 1 calc R . .
C10 C 0.8081(5) 0.9134(7) 0.6427(3) 0.0193(18) Uani 1 1 d U . .
C11 C 0.8874(5) 0.8891(7) 0.6716(3) 0.0216(19) Uani 1 1 d U . .
H11 H 0.8808 0.8947 0.7031 0.026 Uiso 1 1 calc R . .
C12 C 0.9742(5) 0.8578(7) 0.6576(3) 0.0195(18) Uani 1 1 d U . .
C13 C 0.9860(5) 0.8525(8) 0.6109(3) 0.0198(19) Uani 1 1 d U . .
C14 C 0.7172(5) 0.9466(8) 0.6632(3) 0.0234(19) Uani 1 1 d U . .
C15 C 0.6936(5) 0.8365(9) 0.6957(3) 0.038(2) Uani 1 1 d U . .
H15C H 0.6354 0.8575 0.7091 0.057 Uiso 1 1 calc R . .
H15B H 0.7431 0.8287 0.7195 0.057 Uiso 1 1 calc R . .
H15A H 0.6872 0.7526 0.6793 0.057 Uiso 1 1 calc R . .
C16 C 0.6368(5) 0.9575(10) 0.6268(3) 0.042(3) Uani 1 1 d U . .
H16C H 0.6497 1.0287 0.6058 0.063 Uiso 1 1 calc R . .
H16B H 0.5794 0.9770 0.6412 0.063 Uiso 1 1 calc R . .
H16A H 0.6302 0.8736 0.6104 0.063 Uiso 1 1 calc R . .
C17 C 0.7262(6) 1.0772(9) 0.6886(3) 0.049(3) Uani 1 1 d U . .
H17C H 0.7416 1.1478 0.6677 0.073 Uiso 1 1 calc R . .
H17B H 0.7752 1.0699 0.7126 0.073 Uiso 1 1 calc R . .
H17A H 0.6676 1.0980 0.7016 0.073 Uiso 1 1 calc R . .
C18 C 1.0543(5) 0.8260(8) 0.6915(3) 0.0257(19) Uani 1 1 d U . .
C19 C 1.0260(5) 0.8295(10) 0.7408(3) 0.039(2) Uani 1 1 d U . .
H19C H 0.9788 0.7619 0.7450 0.058 Uiso 1 1 calc R . .
H19B H 1.0009 0.9169 0.7474 0.058 Uiso 1 1 calc R . .
H19A H 1.0802 0.8118 0.7613 0.058 Uiso 1 1 calc R . .
C20 C 1.1288(6) 0.9343(9) 0.6881(3) 0.035(2) Uani 1 1 d U . .
H20C H 1.1498 0.9359 0.6574 0.053 Uiso 1 1 calc R . .
H20B H 1.1812 0.9152 0.7095 0.053 Uiso 1 1 calc R . .
H20A H 1.1025 1.0207 0.6951 0.053 Uiso 1 1 calc R . .
C21 C 1.0950(6) 0.6918(8) 0.6838(3) 0.031(2) Uani 1 1 d U . .
H21C H 1.0469 0.6242 0.6856 0.047 Uiso 1 1 calc R . .
H21B H 1.1449 0.6745 0.7067 0.047 Uiso 1 1 calc R . .
H21A H 1.1196 0.6892 0.6539 0.047 Uiso 1 1 calc R . .
C22 C 1.2046(5) 0.7310(7) 0.4650(3) 0.0174(19) Uani 1 1 d U . .
H22 H 1.2090 0.7176 0.4336 0.021 Uiso 1 1 calc R . .
C23 C 1.2882(5) 0.7274(7) 0.4933(3) 0.0207(18) Uani 1 1 d U . .
C24 C 1.2854(5) 0.7201(7) 0.5402(3) 0.0168(18) Uani 1 1 d U . .
C25 C 1.3708(5) 0.6953(7) 0.5669(3) 0.0201(18) Uani 1 1 d U . .
C26 C 1.4509(5) 0.6884(7) 0.5437(3) 0.0171(19) Uani 1 1 d U . .
H26 H 1.5072 0.6715 0.5608 0.021 Uiso 1 1 calc R . .
C27 C 1.4551(5) 0.7046(7) 0.4971(3) 0.0195(18) Uani 1 1 d U . .
C28 C 1.3732(5) 0.7171(7) 0.4721(3) 0.0172(19) Uani 1 1 d U . .
H28 H 1.3730 0.7190 0.4402 0.021 Uiso 1 1 calc R . .
C29 C 1.3709(5) 0.6808(8) 0.6177(3) 0.0222(19) Uani 1 1 d U . .
C30 C 1.3064(5) 0.5690(9) 0.6299(3) 0.034(2) Uani 1 1 d U . .
H30C H 1.2433 0.5896 0.6184 0.051 Uiso 1 1 calc R . .
H30B H 1.3081 0.5594 0.6627 0.051 Uiso 1 1 calc R . .
H30A H 1.3264 0.4862 0.6164 0.051 Uiso 1 1 calc R . .
C31 C 1.3426(5) 0.8120(9) 0.6373(3) 0.038(2) Uani 1 1 d U . .
H31C H 1.2805 0.8354 0.6250 0.058 Uiso 1 1 calc R . .
H31B H 1.3863 0.8808 0.6294 0.058 Uiso 1 1 calc R . .
H31A H 1.3426 0.8045 0.6701 0.058 Uiso 1 1 calc R . .
C32 C 1.4675(5) 0.6452(9) 0.6381(3) 0.032(2) Uani 1 1 d U . .
H32C H 1.5113 0.7149 0.6310 0.049 Uiso 1 1 calc R . .
H32B H 1.4872 0.5609 0.6255 0.049 Uiso 1 1 calc R . .
H32A H 1.4659 0.6369 0.6708 0.049 Uiso 1 1 calc R . .
C33 C 1.5498(5) 0.6965(8) 0.4753(3) 0.025(2) Uani 1 1 d U . .
C34 C 1.5750(6) 0.5523(9) 0.4703(4) 0.056(3) Uani 1 1 d U . .
H34C H 1.6350 0.5456 0.4570 0.083 Uiso 1 1 calc R . .
H34B H 1.5278 0.5081 0.4507 0.083 Uiso 1 1 calc R . .
H34A H 1.5788 0.5098 0.5000 0.083 Uiso 1 1 calc R . .
C35 C 1.5439(5) 0.7595(12) 0.4293(3) 0.058(3) Uani 1 1 d U . .
H35C H 1.6043 0.7543 0.4164 0.087 Uiso 1 1 calc R . .
H35B H 1.5258 0.8524 0.4319 0.087 Uiso 1 1 calc R . .
H35A H 1.4979 0.7126 0.4097 0.087 Uiso 1 1 calc R . .
C36 C 1.6250(5) 0.7632(10) 0.5057(3) 0.045(3) Uani 1 1 d U . .
H36C H 1.6841 0.7573 0.4916 0.067 Uiso 1 1 calc R . .
H36B H 1.6301 0.7185 0.5350 0.067 Uiso 1 1 calc R . .
H36A H 1.6090 0.8563 0.5099 0.067 Uiso 1 1 calc R . .
C7S C 0.6824(7) 0.4427(10) 0.6520(5) 0.064(3) Uani 1 1 d U . .
H7SA H 0.6255 0.4034 0.6589 0.076 Uiso 1 1 calc R . .
C8S C 0.6953(7) 0.4824(9) 0.6079(4) 0.053(3) Uani 1 1 d U . .
H8SA H 0.6482 0.4683 0.5847 0.064 Uiso 1 1 calc R . .
C9S C 0.7769(7) 0.5421(9) 0.5984(4) 0.047(2) Uani 1 1 d U . .
H9SA H 0.7870 0.5703 0.5687 0.057 Uiso 1 1 calc R . .
C10S C 0.8436(6) 0.5603(8) 0.6325(4) 0.044(2) Uani 1 1 d U . .
H10A H 0.9001 0.6020 0.6264 0.053 Uiso 1 1 calc R . .
C11S C 0.8294(7) 0.5185(9) 0.6757(4) 0.050(3) Uani 1 1 d U . .
H11C H 0.8764 0.5315 0.6990 0.060 Uiso 1 1 calc R . .
C12S C 0.7497(8) 0.4594(10) 0.6851(4) 0.060(3) Uani 1 1 d U . .
H12A H 0.7408 0.4297 0.7148 0.072 Uiso 1 1 calc R . .
Co1' Co 0.90456(6) 0.77894(9) 0.03299(4) 0.0187(3) Uani 1 1 d U . .
Cl1' Cl 0.84895(13) 0.56472(19) 0.02206(8) 0.0314(6) Uani 1 1 d U . .
O1' O 0.9552(3) 0.7742(5) 0.09183(16) 0.0191(12) Uani 1 1 d U . .
O2' O 0.8015(3) 0.8548(5) 0.05586(17) 0.0196(13) Uani 1 1 d U . .
N1' N 1.0159(4) 0.7401(6) 0.0080(2) 0.0175(14) Uani 1 1 d U . .
N2' N 0.8671(4) 0.8418(6) -0.0259(2) 0.0153(14) Uani 1 1 d U . .
C1' C 1.0061(5) 0.7314(8) -0.0418(3) 0.0183(18) Uani 1 1 d U . .
H1' H 0.9700 0.6496 -0.0499 0.022 Uiso 1 1 calc R . .
C2' C 1.0946(5) 0.7287(8) -0.0676(3) 0.026(2) Uani 1 1 d U . .
H2D H 1.1337 0.8060 -0.0590 0.031 Uiso 1 1 calc R . .
H2C H 1.1302 0.6473 -0.0600 0.031 Uiso 1 1 calc R . .
C3' C 1.0675(5) 0.7322(9) -0.1183(3) 0.033(2) Uani 1 1 d U . .
H3D H 1.1239 0.7335 -0.1353 0.039 Uiso 1 1 calc R . .
H3C H 1.0319 0.6516 -0.1270 0.039 Uiso 1 1 calc R . .
C4' C 1.0102(5) 0.8526(8) -0.1299(3) 0.028(2) Uani 1 1 d U . .
H4C H 0.9943 0.8535 -0.1627 0.034 Uiso 1 1 calc R . .
H4D H 1.0474 0.9327 -0.1224 0.034 Uiso 1 1 calc R . .
C5' C 0.9215(5) 0.8582(8) -0.1052(3) 0.024(2) Uani 1 1 d U . .
H5D H 0.8881 0.9416 -0.1125 0.029 Uiso 1 1 calc R . .
H5C H 0.8808 0.7832 -0.1147 0.029 Uiso 1 1 calc R . .
C6' C 0.9459(5) 0.8508(7) -0.0555(3) 0.0152(17) Uani 1 1 d U . .
H6' H 0.9817 0.9324 -0.0467 0.018 Uiso 1 1 calc R . .
C7' C 1.0953(5) 0.7189(8) 0.0295(3) 0.0175(19) Uani 1 1 d U . .
H7' H 1.1470 0.7051 0.0120 0.021 Uiso 1 1 calc R . .
C8' C 1.1110(5) 0.7148(7) 0.0773(3) 0.0162(18) Uani 1 1 d U . .
C9' C 1.2011(5) 0.6893(7) 0.0950(3) 0.0186(19) Uani 1 1 d U . .
H9' H 1.2486 0.6798 0.0747 0.022 Uiso 1 1 calc R . .
C10' C 1.2238(5) 0.6776(8) 0.1395(3) 0.0210(19) Uani 1 1 d U . .
C11' C 1.1528(5) 0.7011(7) 0.1684(3) 0.0198(19) Uani 1 1 d U . .
H11' H 1.1678 0.6942 0.1999 0.024 Uiso 1 1 calc R . .
C12' C 1.0615(5) 0.7340(8) 0.1544(3) 0.0196(18) Uani 1 1 d U . .
C13' C 1.0394(5) 0.7415(7) 0.1062(3) 0.0153(18) Uani 1 1 d U . .
C14' C 1.3211(5) 0.6458(8) 0.1596(3) 0.0229(19) Uani 1 1 d U . .
C15' C 1.3530(5) 0.7470(8) 0.1959(3) 0.029(2) Uani 1 1 d U . .
H15F H 1.4152 0.7240 0.2082 0.043 Uiso 1 1 calc R . .
H15E H 1.3103 0.7459 0.2201 0.043 Uiso 1 1 calc R . .
H15D H 1.3538 0.8356 0.1825 0.043 Uiso 1 1 calc R . .
C16' C 1.3176(6) 0.5075(8) 0.1795(3) 0.046(3) Uani 1 1 d U . .
H16F H 1.3787 0.4838 0.1930 0.068 Uiso 1 1 calc R . .
H16E H 1.2993 0.4441 0.1557 0.068 Uiso 1 1 calc R . .
H16D H 1.2725 0.5056 0.2027 0.068 Uiso 1 1 calc R . .
C17' C 1.3924(5) 0.6467(9) 0.1239(3) 0.033(2) Uani 1 1 d U . .
H17F H 1.4536 0.6268 0.1381 0.049 Uiso 1 1 calc R . .
H17E H 1.3933 0.7341 0.1097 0.049 Uiso 1 1 calc R . .
H17D H 1.3759 0.5796 0.1010 0.049 Uiso 1 1 calc R . .
C18' C 0.9888(5) 0.7639(8) 0.1885(3) 0.0261(19) Uani 1 1 d U . .
C19' C 1.0291(5) 0.7504(9) 0.2373(3) 0.036(2) Uani 1 1 d U . .
H19F H 0.9808 0.7681 0.2580 0.054 Uiso 1 1 calc R . .
H19E H 1.0795 0.8142 0.2427 0.054 Uiso 1 1 calc R . .
H19E' H 1.0529 0.6605 0.2423 0.054 Uiso 1 1 calc R . .
C20' C 0.9087(5) 0.6651(8) 0.1828(3) 0.028(2) Uani 1 1 d U . .
H20F H 0.8632 0.6847 0.2048 0.041 Uiso 1 1 calc R . .
H20D H 0.9324 0.5751 0.1877 0.041 Uiso 1 1 calc R . .
H20E H 0.8795 0.6725 0.1523 0.041 Uiso 1 1 calc R . .
C21' C 0.9523(5) 0.9050(8) 0.1819(3) 0.027(2) Uani 1 1 d U . .
H21F H 0.9055 0.9227 0.2035 0.041 Uiso 1 1 calc R . .
H21E H 0.9247 0.9150 0.1512 0.041 Uiso 1 1 calc R . .
H21D H 1.0034 0.9679 0.1868 0.041 Uiso 1 1 calc R . .
C22' C 0.7822(5) 0.8628(7) -0.0392(3) 0.0204(19) Uani 1 1 d U . .
H22' H 0.7696 0.8770 -0.0705 0.024 Uiso 1 1 calc R . .
C23' C 0.7066(5) 0.8670(7) -0.0123(3) 0.0170(18) Uani 1 1 d U . .
C24' C 0.7192(5) 0.8731(7) 0.0354(3) 0.0188(18) Uani 1 1 d U . .
C25' C 0.6428(5) 0.9009(7) 0.0609(3) 0.0200(18) Uani 1 1 d U . .
C26' C 0.5580(5) 0.9104(7) 0.0381(3) 0.0200(19) Uani 1 1 d U . .
H26' H 0.5066 0.9285 0.0554 0.024 Uiso 1 1 calc R . .
C27' C 0.5404(5) 0.8956(7) -0.0091(3) 0.0169(18) Uani 1 1 d U . .
C28' C 0.6150(5) 0.8777(7) -0.0336(3) 0.022(2) Uani 1 1 d U . .
H28' H 0.6067 0.8721 -0.0654 0.026 Uiso 1 1 calc R . .
C29' C 0.6545(5) 0.9135(8) 0.1120(3) 0.0215(19) Uani 1 1 d U . .
C30' C 0.7254(5) 1.0211(8) 0.1253(3) 0.030(2) Uani 1 1 d U . .
H30F H 0.7318 1.0287 0.1582 0.044 Uiso 1 1 calc R . .
H30E H 0.7046 1.1059 0.1123 0.044 Uiso 1 1 calc R . .
H30D H 0.7852 0.9976 0.1140 0.044 Uiso 1 1 calc R . .
C31' C 0.6842(5) 0.7793(8) 0.1321(3) 0.030(2) Uani 1 1 d U . .
H31F H 0.6915 0.7865 0.1650 0.045 Uiso 1 1 calc R . .
H31E H 0.7431 0.7528 0.1204 0.045 Uiso 1 1 calc R . .
H31D H 0.6371 0.7128 0.1238 0.045 Uiso 1 1 calc R . .
C32' C 0.5644(5) 0.9553(9) 0.1327(3) 0.029(2) Uani 1 1 d U . .
H32F H 0.5751 0.9624 0.1654 0.044 Uiso 1 1 calc R . .
H32E H 0.5165 0.8890 0.1255 0.044 Uiso 1 1 calc R . .
H32D H 0.5443 1.0412 0.1203 0.044 Uiso 1 1 calc R . .
C33' C 0.4424(5) 0.9051(8) -0.0308(3) 0.0237(19) Uani 1 1 d U . .
C34' C 0.4109(6) 1.0470(9) -0.0288(3) 0.035(2) Uani 1 1 d U . .
H34F H 0.4528 1.1032 -0.0449 0.052 Uiso 1 1 calc R . .
H34E H 0.4113 1.0755 0.0027 0.052 Uiso 1 1 calc R . .
H34D H 0.3482 1.0546 -0.0428 0.052 Uiso 1 1 calc R . .
C35' C 0.4357(6) 0.8613(9) -0.0792(3) 0.041(2) Uani 1 1 d U . .
H35F H 0.4570 0.7696 -0.0812 0.062 Uiso 1 1 calc R . .
H35E H 0.4742 0.9186 -0.0968 0.062 Uiso 1 1 calc R . .
H35D H 0.3713 0.8671 -0.0912 0.062 Uiso 1 1 calc R . .
C36' C 0.3759(5) 0.8204(9) -0.0039(3) 0.039(2) Uani 1 1 d U . .
H36F H 0.3948 0.7274 -0.0047 0.059 Uiso 1 1 calc R . .
H36E H 0.3128 0.8293 -0.0175 0.059 Uiso 1 1 calc R . .
H36D H 0.3779 0.8510 0.0273 0.059 Uiso 1 1 calc R . .
C1S C 0.6006(8) 0.6938(12) 0.3188(4) 0.073(3) Uani 1 1 d U . .
H1SA H 0.5730 0.6339 0.3386 0.087 Uiso 1 1 calc R . .
C2S C 0.5470(7) 0.7818(12) 0.2942(4) 0.065(3) Uani 1 1 d U . .
H2SA H 0.4819 0.7818 0.2962 0.078 Uiso 1 1 calc R . .
C3S C 0.5872(8) 0.8700(11) 0.2666(4) 0.066(3) Uani 1 1 d U . .
H3SA H 0.5502 0.9329 0.2500 0.079 Uiso 1 1 calc R . .
C4S C 0.6815(9) 0.8680(11) 0.2628(4) 0.070(3) Uani 1 1 d U . .
H4SA H 0.7101 0.9270 0.2431 0.084 Uiso 1 1 calc R . .
C5S C 0.7339(7) 0.7759(14) 0.2889(4) 0.075(3) Uani 1 1 d U . .
H5SA H 0.7992 0.7739 0.2879 0.090 Uiso 1 1 calc R . .
C6S C 0.6918(9) 0.6917(12) 0.3151(4) 0.076(4) Uani 1 1 d U . .
H6SA H 0.7278 0.6278 0.3318 0.091 Uiso 1 1 calc R . .
C13S C 0.5575(8) 0.4371(12) 0.2382(4) 0.067(3) Uani 1 1 d U . .
H13C H 0.5096 0.4794 0.2532 0.081 Uiso 1 1 calc R . .
C14S C 0.5636(8) 0.3053(13) 0.2379(4) 0.073(3) Uani 1 1 d U . .
H14A H 0.5186 0.2528 0.2514 0.087 Uiso 1 1 calc R . .
C15S C 0.6338(9) 0.2482(11) 0.2182(5) 0.085(4) Uani 1 1 d U . .
H15G H 0.6385 0.1544 0.2186 0.102 Uiso 1 1 calc R . .
C16S C 0.7010(8) 0.3216(14) 0.1969(4) 0.088(4) Uani 1 1 d U . .
H16G H 0.7515 0.2804 0.1837 0.106 Uiso 1 1 calc R . .
C17S C 0.6891(8) 0.4567(11) 0.1965(4) 0.065(3) Uani 1 1 d U . .
H17G H 0.7303 0.5116 0.1814 0.078 Uiso 1 1 calc R . .
C18S C 0.6198(8) 0.5098(11) 0.2173(4) 0.065(3) Uani 1 1 d U . .
H18A H 0.6138 0.6034 0.2174 0.077 Uiso 1 1 calc R . .
C19S C 0.7828(7) 0.5734(10) -0.1785(4) 0.058(3) Uani 1 1 d U . .
H19G H 0.8230 0.5590 -0.2020 0.069 Uiso 1 1 calc R . .
C20S C 0.6967(8) 0.6373(10) -0.1874(4) 0.057(3) Uani 1 1 d U . .
H20G H 0.6803 0.6719 -0.2165 0.069 Uiso 1 1 calc R . .
C21S C 0.6388(7) 0.6484(9) -0.1544(4) 0.049(3) Uani 1 1 d U . .
H21G H 0.5788 0.6836 -0.1610 0.058 Uiso 1 1 calc R . .
C22S C 0.6637(6) 0.6109(9) -0.1117(4) 0.045(2) Uani 1 1 d U . .
H22C H 0.6231 0.6268 -0.0884 0.054 Uiso 1 1 calc R . .
C23S C 0.7489(6) 0.5486(9) -0.1013(4) 0.045(2) Uani 1 1 d U . .
H23A H 0.7655 0.5185 -0.0716 0.054 Uiso 1 1 calc R . .
C24S C 0.8074(7) 0.5325(9) -0.1355(4) 0.051(3) Uani 1 1 d U . .
H24C H 0.8659 0.4922 -0.1291 0.061 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0129(6) 0.0200(7) 0.0254(7) -0.0009(5) 0.0013(5) 0.0011(5)
Cl1 0.0229(12) 0.0246(13) 0.0520(17) -0.0070(12) 0.0055(11) -0.0033(10)
O1 0.013(3) 0.032(3) 0.026(3) -0.006(3) 0.006(2) 0.001(3)
O2 0.019(3) 0.024(3) 0.023(3) 0.007(3) 0.000(2) 0.012(2)
N1 0.010(3) 0.018(4) 0.020(4) -0.001(3) -0.001(3) -0.006(3)
N2 0.008(3) 0.024(4) 0.014(3) 0.001(3) -0.001(3) -0.001(3)
C1 0.016(4) 0.017(4) 0.026(4) 0.001(4) 0.002(3) 0.004(3)
C2 0.013(4) 0.021(5) 0.023(5) 0.002(4) -0.006(3) 0.003(3)
C3 0.024(5) 0.035(5) 0.028(5) 0.000(4) -0.007(4) 0.008(4)
C4 0.018(4) 0.037(5) 0.017(5) -0.003(4) -0.002(3) 0.005(4)
C5 0.007(4) 0.029(5) 0.023(4) 0.000(4) 0.001(3) 0.002(3)
C6 0.014(4) 0.012(4) 0.018(4) -0.002(4) -0.008(3) -0.006(3)
C7 0.006(4) 0.014(5) 0.025(4) -0.002(4) -0.009(3) 0.002(4)
C8 0.018(4) 0.011(4) 0.025(4) 0.002(4) 0.000(3) 0.000(4)
C9 0.005(4) 0.017(4) 0.031(5) 0.003(4) -0.002(3) -0.005(3)
C10 0.020(4) 0.009(4) 0.030(5) 0.000(4) 0.006(3) 0.001(3)
C11 0.022(4) 0.020(5) 0.023(5) 0.005(4) 0.007(3) -0.003(4)
C12 0.020(4) 0.021(5) 0.018(4) -0.004(4) 0.000(3) -0.003(3)
C13 0.010(4) 0.023(5) 0.026(4) 0.005(4) 0.001(3) -0.001(4)
C14 0.015(4) 0.031(5) 0.024(5) 0.005(4) 0.003(3) 0.002(4)
C15 0.019(5) 0.048(5) 0.049(6) 0.010(5) 0.017(4) 0.006(4)
C16 0.015(4) 0.079(7) 0.033(6) 0.011(5) 0.015(4) 0.006(5)
C17 0.041(6) 0.038(5) 0.069(8) -0.016(5) 0.021(5) 0.008(5)
C18 0.024(4) 0.031(5) 0.022(4) 0.006(4) 0.002(3) 0.005(4)
C19 0.033(5) 0.054(6) 0.028(5) 0.010(5) 0.000(4) -0.002(5)
C20 0.032(5) 0.044(5) 0.029(6) -0.004(5) -0.002(4) -0.009(4)
C21 0.019(5) 0.039(5) 0.035(6) 0.009(4) -0.001(4) 0.000(4)
C22 0.017(4) 0.018(5) 0.016(5) 0.001(4) -0.004(3) -0.002(4)
C23 0.016(4) 0.012(4) 0.034(5) -0.001(4) -0.001(3) 0.002(4)
C24 0.019(4) 0.010(4) 0.021(4) -0.009(4) 0.000(3) 0.002(4)
C25 0.012(4) 0.019(4) 0.029(4) 0.007(4) -0.002(3) -0.007(4)
C26 0.008(4) 0.020(5) 0.023(4) 0.001(4) -0.001(3) 0.002(3)
C27 0.013(4) 0.016(4) 0.030(5) 0.000(4) -0.003(3) -0.002(3)
C28 0.015(4) 0.013(5) 0.024(5) -0.003(4) 0.005(3) -0.001(4)
C29 0.005(4) 0.034(5) 0.027(5) -0.003(4) 0.001(4) 0.003(3)
C30 0.017(4) 0.041(5) 0.043(6) 0.021(5) -0.009(4) -0.004(4)
C31 0.032(5) 0.037(5) 0.046(6) -0.011(5) -0.001(4) 0.006(4)
C32 0.013(4) 0.043(6) 0.039(6) 0.009(5) -0.006(4) 0.003(4)
C33 0.014(4) 0.028(5) 0.032(5) 0.005(4) 0.006(4) -0.010(4)
C34 0.016(5) 0.041(5) 0.114(10) -0.006(5) 0.031(5) -0.006(4)
C35 0.024(5) 0.096(8) 0.057(6) 0.023(6) 0.021(4) 0.011(6)
C36 0.009(4) 0.055(6) 0.071(7) -0.009(6) 0.011(4) -0.016(4)
C7S 0.036(6) 0.043(6) 0.113(9) 0.028(7) 0.007(6) 0.000(5)
C8S 0.045(6) 0.023(6) 0.087(7) -0.003(6) -0.024(6) 0.001(4)
C9S 0.053(6) 0.033(6) 0.057(7) -0.002(5) 0.010(5) 0.011(5)
C10S 0.030(5) 0.020(5) 0.081(7) 0.000(6) 0.000(5) 0.003(4)
C11S 0.043(5) 0.037(6) 0.067(7) -0.010(6) -0.012(5) 0.011(5)
C12S 0.064(7) 0.046(7) 0.072(8) 0.007(6) 0.012(6) 0.001(6)
Co1' 0.0117(6) 0.0211(7) 0.0231(7) 0.0013(5) -0.0004(5) 0.0021(5)
Cl1' 0.0213(12) 0.0223(12) 0.0497(17) 0.0056(12) -0.0046(11) -0.0026(10)
O1' 0.007(3) 0.030(3) 0.020(3) 0.003(3) -0.001(2) 0.004(2)
O2' 0.010(3) 0.028(3) 0.021(3) -0.001(3) 0.000(2) 0.006(2)
N1' 0.017(3) 0.013(4) 0.023(4) 0.001(3) 0.003(3) 0.002(3)
N2' 0.013(3) 0.017(4) 0.015(3) -0.008(3) -0.005(3) -0.007(3)
C1' 0.018(4) 0.016(4) 0.021(4) 0.001(4) -0.002(3) -0.003(3)
C2' 0.020(4) 0.035(5) 0.023(5) 0.002(4) 0.002(4) 0.004(4)
C3' 0.016(5) 0.057(6) 0.025(5) 0.000(5) 0.002(4) 0.004(4)
C4' 0.027(5) 0.036(5) 0.022(5) 0.006(4) 0.001(4) -0.003(4)
C5' 0.025(4) 0.021(5) 0.027(5) 0.005(4) 0.000(4) -0.002(4)
C6' 0.014(4) 0.012(4) 0.020(4) 0.000(4) 0.000(3) -0.004(3)
C7' 0.021(4) 0.019(5) 0.014(4) -0.002(4) 0.011(3) 0.002(4)
C8' 0.010(4) 0.018(4) 0.021(4) 0.001(4) 0.001(3) 0.001(4)
C9' 0.012(4) 0.020(5) 0.024(5) -0.004(4) 0.004(3) 0.005(3)
C10' 0.009(4) 0.025(5) 0.029(5) 0.007(4) -0.002(3) -0.004(3)
C11' 0.012(4) 0.021(5) 0.026(5) 0.005(4) -0.001(3) -0.002(4)
C12' 0.016(4) 0.023(5) 0.020(4) 0.006(4) 0.000(3) 0.000(3)
C13' 0.006(4) 0.018(5) 0.022(4) 0.000(4) 0.004(3) -0.004(3)
C14' 0.011(4) 0.026(5) 0.031(5) 0.005(4) -0.005(3) 0.006(4)
C15' 0.009(4) 0.037(5) 0.039(6) -0.008(4) -0.007(4) 0.002(4)
C16' 0.041(6) 0.032(5) 0.062(8) 0.002(5) -0.007(5) 0.015(4)
C17' 0.011(4) 0.045(6) 0.041(6) -0.008(5) -0.007(4) 0.001(4)
C18' 0.020(4) 0.040(5) 0.018(4) 0.006(4) 0.000(3) 0.006(4)
C19' 0.030(5) 0.061(6) 0.018(4) 0.006(5) 0.003(4) 0.015(5)
C20' 0.012(4) 0.038(5) 0.035(6) -0.001(5) 0.013(4) 0.004(4)
C21' 0.004(4) 0.037(5) 0.041(6) 0.001(4) 0.002(4) 0.003(4)
C22' 0.016(4) 0.018(5) 0.026(5) 0.002(4) -0.005(3) 0.001(4)
C23' 0.015(4) 0.012(4) 0.025(4) 0.004(4) -0.001(3) -0.003(3)
C24' 0.016(4) 0.012(4) 0.029(4) 0.008(4) -0.002(3) 0.005(4)
C25' 0.019(4) 0.012(4) 0.029(4) -0.001(4) 0.002(3) -0.003(4)
C26' 0.010(4) 0.013(4) 0.037(5) 0.003(4) 0.006(3) -0.001(3)
C27' 0.013(4) 0.008(4) 0.029(5) 0.004(4) -0.003(3) -0.004(3)
C28' 0.021(4) 0.013(5) 0.031(5) -0.001(4) -0.006(3) 0.003(4)
C29' 0.013(4) 0.023(4) 0.028(5) 0.005(4) 0.001(4) -0.003(3)
C30' 0.027(5) 0.030(5) 0.031(6) -0.012(4) -0.002(4) -0.002(4)
C31' 0.028(5) 0.037(5) 0.025(5) 0.005(4) -0.004(4) -0.001(4)
C32' 0.020(4) 0.039(6) 0.030(6) -0.003(5) 0.006(4) -0.005(4)
C33' 0.013(4) 0.027(5) 0.032(5) -0.001(4) 0.001(4) 0.002(4)
C34' 0.027(5) 0.036(5) 0.039(6) 0.009(4) -0.014(4) 0.008(4)
C35' 0.026(5) 0.057(6) 0.039(5) -0.010(5) -0.014(4) -0.002(5)
C36' 0.007(4) 0.045(6) 0.064(6) 0.025(5) -0.012(4) 0.000(4)
C1S 0.078(7) 0.069(8) 0.072(9) -0.002(6) 0.015(7) 0.002(6)
C2S 0.051(6) 0.074(8) 0.071(9) -0.032(6) 0.013(5) 0.014(5)
C3S 0.084(7) 0.054(7) 0.057(8) -0.009(5) -0.019(6) 0.020(6)
C4S 0.090(7) 0.062(8) 0.059(8) -0.015(6) 0.006(7) -0.025(7)
C5S 0.050(6) 0.097(10) 0.077(9) -0.029(7) -0.003(5) -0.005(6)
C6S 0.079(7) 0.067(8) 0.083(10) -0.005(6) 0.004(7) 0.038(7)
C13S 0.056(7) 0.067(6) 0.078(9) -0.007(7) 0.000(6) 0.005(6)
C14S 0.079(8) 0.072(6) 0.067(8) -0.006(7) 0.008(6) -0.030(7)
C15S 0.122(10) 0.033(6) 0.100(11) -0.012(6) 0.017(8) -0.006(6)
C16S 0.085(8) 0.086(7) 0.097(10) -0.022(9) 0.030(7) 0.016(7)
C17S 0.064(7) 0.059(6) 0.073(9) -0.018(6) 0.014(6) -0.031(6)
C18S 0.077(8) 0.050(6) 0.067(9) 0.013(6) 0.007(6) 0.015(5)
C19S 0.055(6) 0.041(6) 0.079(7) -0.008(6) 0.028(6) -0.015(5)
C20S 0.070(7) 0.042(7) 0.060(7) 0.013(6) 0.006(5) -0.024(5)
C21S 0.035(6) 0.036(6) 0.074(8) 0.009(6) 0.000(5) -0.006(5)
C22S 0.042(5) 0.036(6) 0.058(6) -0.004(5) 0.010(5) -0.015(4)
C23S 0.041(6) 0.027(6) 0.066(7) -0.001(5) -0.001(5) -0.015(4)
C24S 0.043(6) 0.025(6) 0.085(8) -0.004(6) 0.013(5) -0.013(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.844(5) . ?
Co1 O1 1.845(5) . ?
Co1 N1 1.882(6) . ?
Co1 N2 1.887(6) . ?
Co1 Cl1 2.330(2) . ?
O1 C13 1.307(8) . ?
O2 C24 1.305(9) . ?
N1 C7 1.311(9) . ?
N1 C1 1.468(10) . ?
N2 C22 1.280(9) . ?
N2 C6 1.503(9) . ?
C1 C2 1.520(10) . ?
C1 C6 1.524(10) . ?
C2 C3 1.540(11) . ?
C3 C4 1.510(10) . ?
C4 C5 1.538(9) . ?
C5 C6 1.508(10) . ?
C7 C8 1.415(11) . ?
C8 C9 1.397(10) . ?
C8 C13 1.452(10) . ?
C9 C10 1.361(11) . ?
C10 C11 1.415(10) . ?
C10 C14 1.526(11) . ?
C11 C12 1.388(10) . ?
C12 C13 1.413(11) . ?
C12 C18 1.526(10) . ?
C14 C17 1.522(12) . ?
C14 C15 1.527(11) . ?
C14 C16 1.544(11) . ?
C18 C21 1.503(11) . ?
C18 C20 1.546(11) . ?
C18 C19 1.548(11) . ?
C22 C23 1.432(10) . ?
C23 C24 1.401(11) . ?
C23 C28 1.425(10) . ?
C24 C25 1.451(10) . ?
C25 C26 1.390(10) . ?
C25 C29 1.520(11) . ?
C26 C27 1.402(11) . ?
C27 C28 1.367(10) . ?
C27 C33 1.557(11) . ?
C29 C31 1.516(11) . ?
C29 C30 1.525(11) . ?
C29 C32 1.535(10) . ?
C33 C35 1.508(12) . ?
C33 C34 1.512(12) . ?
C33 C36 1.528(11) . ?
C7S C12S 1.352(14) . ?
C7S C8S 1.398(15) . ?
C8S C9S 1.375(13) . ?
C9S C10S 1.369(12) . ?
C10S C11S 1.381(13) . ?
C11S C12S 1.347(13) . ?
Co1' O2' 1.848(5) . ?
Co1' O1' 1.856(5) . ?
Co1' N1' 1.863(6) . ?
Co1' N2' 1.912(6) . ?
Co1' Cl1' 2.326(2) . ?
O1' C13' 1.311(8) . ?
O2' C24' 1.319(8) . ?
N1' C7' 1.299(9) . ?
N1' C1' 1.482(10) . ?
N2' C22' 1.287(8) . ?
N2' C6' 1.488(9) . ?
C1' C6' 1.531(10) . ?
C1' C2' 1.537(10) . ?
C2' C3' 1.536(11) . ?
C3' C4' 1.501(11) . ?
C4' C5' 1.523(10) . ?
C5' C6' 1.502(10) . ?
C7' C8' 1.427(11) . ?
C8' C9' 1.403(10) . ?
C8' C13' 1.417(11) . ?
C9' C10' 1.347(11) . ?
C10' C11' 1.405(10) . ?
C10' C14' 1.532(10) . ?
C11' C12' 1.403(10) . ?
C12' C13' 1.452(11) . ?
C12' C18' 1.540(10) . ?
C14' C16' 1.520(12) . ?
C14' C17' 1.529(11) . ?
C14' C15' 1.537(11) . ?
C18' C21' 1.530(11) . ?
C18' C20' 1.532(11) . ?
C18' C19' 1.537(11) . ?
C22' C23' 1.399(10) . ?
C23' C24' 1.421(11) . ?
C23' C28' 1.440(10) . ?
C24' C25' 1.411(11) . ?
C25' C26' 1.370(10) . ?
C25' C29' 1.525(11) . ?
C26' C27' 1.421(11) . ?
C27' C28' 1.355(11) . ?
C27' C33' 1.526(10) . ?
C29' C30' 1.532(11) . ?
C29' C31' 1.533(11) . ?
C29' C32' 1.538(11) . ?
C33' C35' 1.507(11) . ?
C33' C34' 1.508(11) . ?
C33' C36' 1.550(11) . ?
C1S C6S 1.336(15) . ?
C1S C2S 1.363(15) . ?
C2S C3S 1.369(15) . ?
C3S C4S 1.380(15) . ?
C4S C5S 1.405(16) . ?
C5S C6S 1.329(16) . ?
C13S C14S 1.335(16) . ?
C13S C18S 1.348(14) . ?
C14S C15S 1.338(15) . ?
C15S C16S 1.407(16) . ?
C16S C17S 1.376(16) . ?
C17S C18S 1.327(14) . ?
C19S C24S 1.372(14) . ?
C19S C20S 1.416(14) . ?
C20S C21S 1.338(13) . ?
C21S C22S 1.353(13) . ?
C22S C23S 1.404(12) . ?
C23S C24S 1.375(13) . ?

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
O2 Co1 O1 87.0(2) . . ?
O2 Co1 N1 167.3(2) . . ?
O1 Co1 N1 93.7(2) . . ?
O2 Co1 N2 90.4(2) . . ?
O1 Co1 N2 161.7(2) . . ?
N1 Co1 N2 85.0(3) . . ?
O2 Co1 Cl1 98.34(17) . . ?
O1 Co1 Cl1 102.69(18) . . ?
N1 Co1 Cl1 93.94(18) . . ?
N2 Co1 Cl1 95.64(19) . . ?
C13 O1 Co1 130.9(5) . . ?
C24 O2 Co1 127.0(5) . . ?
C7 N1 C1 122.6(6) . . ?
C7 N1 Co1 125.8(6) . . ?
C1 N1 Co1 111.6(4) . . ?
C22 N2 C6 122.1(6) . . ?
C22 N2 Co1 124.7(5) . . ?
C6 N2 Co1 112.6(4) . . ?
N1 C1 C2 117.1(6) . . ?
N1 C1 C6 104.5(6) . . ?
C2 C1 C6 111.5(6) . . ?
C1 C2 C3 108.7(6) . . ?
C4 C3 C2 112.0(7) . . ?
C3 C4 C5 111.0(7) . . ?
C6 C5 C4 108.8(6) . . ?
N2 C6 C5 116.9(6) . . ?
N2 C6 C1 104.1(6) . . ?
C5 C6 C1 113.8(6) . . ?
N1 C7 C8 126.7(7) . . ?
C9 C8 C7 117.0(7) . . ?
C9 C8 C13 121.7(8) . . ?
C7 C8 C13 121.2(7) . . ?
C10 C9 C8 121.4(8) . . ?
C9 C10 C11 116.6(7) . . ?
C9 C10 C14 124.3(7) . . ?
C11 C10 C14 119.0(8) . . ?
C12 C11 C10 125.1(8) . . ?
C11 C12 C13 118.3(7) . . ?
C11 C12 C18 121.1(7) . . ?
C13 C12 C18 120.6(6) . . ?
O1 C13 C12 121.5(7) . . ?
O1 C13 C8 121.7(7) . . ?
C12 C13 C8 116.8(7) . . ?
C17 C14 C10 109.9(7) . . ?
C17 C14 C15 109.5(7) . . ?
C10 C14 C15 109.1(6) . . ?
C17 C14 C16 108.9(7) . . ?
C10 C14 C16 111.6(7) . . ?
C15 C14 C16 107.8(7) . . ?
C21 C18 C12 112.2(7) . . ?
C21 C18 C20 110.3(6) . . ?
C12 C18 C20 108.3(7) . . ?
C21 C18 C19 107.3(7) . . ?
C12 C18 C19 112.7(6) . . ?
C20 C18 C19 106.0(7) . . ?
N2 C22 C23 124.3(8) . . ?
C24 C23 C28 121.1(7) . . ?
C24 C23 C22 120.7(7) . . ?
C28 C23 C22 117.8(8) . . ?
O2 C24 C23 122.1(7) . . ?
O2 C24 C25 119.4(7) . . ?
C23 C24 C25 118.5(7) . . ?
C26 C25 C24 116.7(8) . . ?
C26 C25 C29 122.8(7) . . ?
C24 C25 C29 120.5(7) . . ?
C25 C26 C27 125.1(7) . . ?
C28 C27 C26 117.3(7) . . ?
C28 C27 C33 122.6(8) . . ?
C26 C27 C33 120.0(7) . . ?
C27 C28 C23 120.9(8) . . ?
C31 C29 C25 108.4(7) . . ?
C31 C29 C30 111.8(7) . . ?
C25 C29 C30 110.3(7) . . ?
C31 C29 C32 108.4(7) . . ?
C25 C29 C32 111.0(6) . . ?
C30 C29 C32 106.9(7) . . ?
C35 C33 C34 108.5(8) . . ?
C35 C33 C36 110.3(7) . . ?
C34 C33 C36 108.3(7) . . ?
C35 C33 C27 110.8(7) . . ?
C34 C33 C27 108.5(6) . . ?
C36 C33 C27 110.3(7) . . ?
C12S C7S C8S 121.1(11) . . ?
C9S C8S C7S 119.1(10) . . ?
C10S C9S C8S 119.0(10) . . ?
C9S C10S C11S 120.6(9) . . ?
C12S C11S C10S 120.7(10) . . ?
C11S C12S C7S 119.5(12) . . ?
O2' Co1' O1' 86.8(2) . . ?
O2' Co1' N1' 167.7(2) . . ?
O1' Co1' N1' 94.0(2) . . ?
O2' Co1' N2' 90.6(2) . . ?
O1' Co1' N2' 161.2(2) . . ?
N1' Co1' N2' 84.6(3) . . ?
O2' Co1' Cl1' 98.99(16) . . ?
O1' Co1' Cl1' 102.76(17) . . ?
N1' Co1' Cl1' 92.85(19) . . ?
N2' Co1' Cl1' 96.05(18) . . ?
C13' O1' Co1' 128.3(5) . . ?
C24' O2' Co1' 128.2(5) . . ?
C7' N1' C1' 120.5(6) . . ?
C7' N1' Co1' 127.1(6) . . ?
C1' N1' Co1' 112.4(4) . . ?
C22' N2' C6' 124.4(6) . . ?
C22' N2' Co1' 123.2(5) . . ?
C6' N2' Co1' 112.2(4) . . ?
N1' C1' C6' 103.6(6) . . ?
N1' C1' C2' 118.1(6) . . ?
C6' C1' C2' 111.2(6) . . ?
C3' C2' C1' 108.7(6) . . ?
C4' C3' C2' 110.4(7) . . ?
C3' C4' C5' 113.0(7) . . ?
C6' C5' C4' 108.7(6) . . ?
N2' C6' C5' 116.3(6) . . ?
N2' C6' C1' 104.0(6) . . ?
C5' C6' C1' 113.3(6) . . ?
N1' C7' C8' 125.2(7) . . ?
C9' C8' C13' 120.5(8) . . ?
C9' C8' C7' 117.9(7) . . ?
C13' C8' C7' 121.6(7) . . ?
C10' C9' C8' 123.4(7) . . ?
C9' C10' C11' 116.4(7) . . ?
C9' C10' C14' 124.4(7) . . ?
C11' C10' C14' 119.2(8) . . ?
C12' C11' C10' 125.0(8) . . ?
C11' C12' C13' 116.8(7) . . ?
C11' C12' C18' 121.6(7) . . ?
C13' C12' C18' 121.6(6) . . ?
O1' C13' C8' 123.6(7) . . ?
O1' C13' C12' 118.6(6) . . ?
C8' C13' C12' 117.8(7) . . ?
C16' C14' C17' 108.5(7) . . ?
C16' C14' C10' 107.0(6) . . ?
C17' C14' C10' 111.9(7) . . ?
C16' C14' C15' 110.7(7) . . ?
C17' C14' C15' 107.3(6) . . ?
C10' C14' C15' 111.4(6) . . ?
C21' C18' C20' 109.9(6) . . ?
C21' C18' C19' 108.2(7) . . ?
C20' C18' C19' 106.7(7) . . ?
C21' C18' C12' 110.1(7) . . ?
C20' C18' C12' 110.2(7) . . ?
C19' C18' C12' 111.7(6) . . ?
N2' C22' C23' 126.8(8) . . ?
C22' C23' C24' 121.2(7) . . ?
C22' C23' C28' 119.1(8) . . ?
C24' C23' C28' 119.5(7) . . ?
O2' C24' C25' 119.9(8) . . ?
O2' C24' C23' 120.7(7) . . ?
C25' C24' C23' 119.4(7) . . ?
C26' C25' C24' 117.3(8) . . ?
C26' C25' C29' 121.9(7) . . ?
C24' C25' C29' 120.8(7) . . ?
C25' C26' C27' 125.6(7) . . ?
C28' C27' C26' 116.5(7) . . ?
C28' C27' C33' 122.5(8) . . ?
C26' C27' C33' 121.0(7) . . ?
C27' C28' C23' 121.4(8) . . ?
C25' C29' C30' 110.3(7) . . ?
C25' C29' C31' 109.1(7) . . ?
C30' C29' C31' 111.1(6) . . ?
C25' C29' C32' 112.2(7) . . ?
C30' C29' C32' 106.0(7) . . ?
C31' C29' C32' 108.2(7) . . ?
C35' C33' C34' 108.4(7) . . ?
C35' C33' C27' 112.9(7) . . ?
C34' C33' C27' 108.6(6) . . ?
C35' C33' C36' 109.0(7) . . ?
C34' C33' C36' 107.8(7) . . ?
C27' C33' C36' 110.0(7) . . ?
C6S C1S C2S 120.0(12) . . ?
C1S C2S C3S 119.8(11) . . ?
C2S C3S C4S 120.2(11) . . ?
C3S C4S C5S 117.9(12) . . ?
C6S C5S C4S 119.8(11) . . ?
C5S C6S C1S 122.2(12) . . ?
C14S C13S C18S 119.6(12) . . ?
C13S C14S C15S 119.1(12) . . ?
C14S C15S C16S 122.6(11) . . ?
C17S C16S C15S 115.9(11) . . ?
C18S C17S C16S 119.7(11) . . ?
C17S C18S C13S 123.0(11) . . ?
C24S C19S C20S 119.1(10) . . ?
C21S C20S C19S 119.2(11) . . ?
C20S C21S C22S 121.6(11) . . ?
C21S C22S C23S 120.7(10) . . ?
C24S C23S C22S 117.8(10) . . ?
C19S C24S C23S 121.3(10) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        20.87
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.068

# Attachment 'ct7.cif'

data_ct7
_database_code_depnum_ccdc_archive 'CCDC 289856'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H52 Co I N2 O2 * CH2Cl2, 1/2(C6H14)'
_chemical_formula_weight         858.64

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.969(4)
_cell_length_b                   12.522(5)
_cell_length_c                   16.694(7)
_cell_angle_alpha                97.299(9)
_cell_angle_beta                 105.834(9)
_cell_angle_gamma                106.802(9)
_cell_volume                     2058.3(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             890
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker 1K CCD area detector'
_diffrn_measurement_method       '0.3 deg. omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10444
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         24.71
_reflns_number_total             6823
_reflns_number_gt                4607
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
Chairlike six member ring C1-:-C6 is disordered: it has two overlaped
enantiomers.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6823
_refine_ls_number_parameters     537
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_restrained_S_all      0.870
_refine_ls_shift/su_max          0.275
_refine_ls_shift/su_mean         0.036

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.02126(17) 0.0303(2) 0.02794(18) 0.01094(14) 0.00826(13) 0.01030(14)
Co1 0.0184(3) 0.0167(4) 0.0161(3) 0.0031(3) 0.0035(3) 0.0098(3)
Cl1 0.0543(10) 0.0868(15) 0.1229(18) 0.0296(13) 0.0349(12) 0.0397(10)
Cl2 0.0568(10) 0.0493(11) 0.0557(11) 0.0074(9) 0.0162(9) 0.0126(9)
O1 0.0235(17) 0.0166(18) 0.0196(17) 0.0002(14) 0.0017(14) 0.0151(14)
O2 0.0202(16) 0.0216(18) 0.0204(18) 0.0055(14) 0.0013(14) 0.0162(14)
N1 0.027(2) 0.018(2) 0.015(2) 0.0025(17) 0.0008(18) 0.0116(19)
N2 0.023(2) 0.034(3) 0.019(2) -0.0017(19) 0.0020(18) 0.018(2)
C1 0.017(5) 0.006(5) 0.020(4) 0.002(4) 0.003(4) 0.008(4)
C1 0.021(5) 0.025(5) 0.024(5) 0.007(4) 0.007(4) 0.010(4)
C1S 0.044(3) 0.061(4) 0.038(3) 0.020(3) 0.025(3) 0.020(3)
C2 0.026(3) 0.030(3) 0.022(3) 0.008(2) 0.001(2) 0.019(2)
C2S 0.068(5) 0.086(5) 0.053(4) 0.021(4) 0.001(4) 0.040(4)
C3 0.030(5) 0.024(5) 0.019(5) 0.005(4) 0.006(4) 0.016(4)
C3 0.042(6) 0.025(6) 0.021(5) 0.006(4) 0.005(5) 0.021(5)
C3S 0.040(4) 0.070(5) 0.057(4) 0.021(4) 0.010(3) 0.016(3)
C4 0.026(5) 0.026(5) 0.027(5) 0.002(4) -0.001(4) 0.007(4)
C4 0.017(5) 0.033(6) 0.014(4) -0.002(4) 0.004(4) 0.011(4)
C4S 0.041(3) 0.050(4) 0.049(4) 0.016(3) 0.008(3) 0.008(3)
C5 0.024(3) 0.036(3) 0.019(3) 0.001(2) 0.005(2) 0.018(2)
C6 0.014(4) 0.020(5) 0.012(4) 0.012(3) 0.004(4) 0.008(4)
C6 0.010(5) 0.025(5) 0.016(4) 0.003(4) 0.001(4) 0.011(4)
C7 0.025(3) 0.030(3) 0.021(3) 0.009(2) 0.005(2) 0.011(2)
C8 0.017(2) 0.014(3) 0.021(3) 0.004(2) 0.004(2) 0.009(2)
C9 0.013(2) 0.018(3) 0.022(3) 0.006(2) 0.001(2) 0.004(2)
C10 0.020(2) 0.014(3) 0.032(3) 0.012(2) 0.012(2) 0.014(2)
C11 0.024(3) 0.021(3) 0.018(3) -0.001(2) 0.005(2) 0.010(2)
C12 0.016(2) 0.025(3) 0.018(2) 0.004(2) 0.005(2) 0.012(2)
C13 0.019(2) 0.023(3) 0.018(2) 0.004(2) 0.007(2) 0.014(2)
C14 0.014(2) 0.019(3) 0.034(3) 0.008(2) 0.007(2) 0.010(2)
C15 0.037(3) 0.022(3) 0.111(6) 0.020(4) 0.028(4) 0.018(3)
C16 0.039(3) 0.034(3) 0.036(3) 0.007(3) 0.004(3) 0.027(3)
C17 0.070(4) 0.077(4) 0.034(3) 0.008(3) 0.022(3) 0.062(3)
C18 0.023(3) 0.022(3) 0.019(3) 0.004(2) 0.003(2) 0.011(2)
C19 0.042(3) 0.041(4) 0.026(3) 0.002(3) 0.001(3) 0.021(3)
C20 0.038(3) 0.038(3) 0.019(3) 0.010(2) 0.007(2) 0.024(3)
C21 0.021(3) 0.028(3) 0.030(3) 0.001(2) 0.001(2) 0.011(2)
C22 0.031(3) 0.032(3) 0.018(3) 0.005(2) 0.006(2) 0.019(2)
C23 0.022(2) 0.017(3) 0.016(2) 0.005(2) 0.005(2) 0.012(2)
C24 0.012(2) 0.020(3) 0.021(3) 0.007(2) 0.004(2) 0.005(2)
C25 0.018(2) 0.016(3) 0.024(3) 0.012(2) 0.007(2) 0.009(2)
C26 0.024(3) 0.022(3) 0.020(3) 0.005(2) 0.003(2) 0.014(2)
C27 0.014(2) 0.015(3) 0.028(3) 0.008(2) 0.008(2) 0.007(2)
C28 0.025(2) 0.015(3) 0.024(3) 0.008(2) 0.013(2) 0.012(2)
C29 0.021(2) 0.024(3) 0.023(3) 0.006(2) 0.009(2) 0.006(2)
C30 0.029(3) 0.033(3) 0.020(3) 0.000(2) 0.004(2) 0.014(2)
C31 0.031(3) 0.044(4) 0.025(3) 0.011(3) 0.018(2) 0.015(3)
C32 0.042(3) 0.041(3) 0.025(3) 0.017(2) 0.015(2) 0.027(3)
C33 0.022(2) 0.026(3) 0.032(3) 0.011(2) 0.012(2) 0.022(2)
C34 0.032(3) 0.059(4) 0.038(3) 0.004(3) 0.005(3) 0.033(3)
C35 0.058(3) 0.034(3) 0.066(4) 0.025(3) 0.041(3) 0.031(3)
C36 0.042(3) 0.036(3) 0.038(3) 0.008(3) 0.015(3) 0.027(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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) . ?

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) . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.115