#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:33:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179506 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/03/4340384.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_4340384
loop_
_publ_author_name
'Harrop, Todd C.'
'Olmstead, Marilyn M.'
'Mascharak, Pradip K.'
_publ_section_title
;
 Modeling the active site of nitrile hydratase: synthetic strategies to
 ensure simultaneous coordination of carboxamido-N and thiolato-S to
 Fe(III) centers.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9527
_journal_page_last               9533
_journal_paper_doi               10.1021/ic051183z
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'C26 H20 Co N4 O2 S2, C8 H20 N, 0.5(C4 H6 N2)'
_chemical_formula_sum            'C36 H43 Co N6 O2 S2'
_chemical_formula_weight         714.81
_chemical_name_common            '[NEt4][Co(PiPepS)2].CH3CN'
_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                108.656(2)
_cell_angle_beta                 94.889(2)
_cell_angle_gamma                94.952(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2093(5)
_cell_length_b                   13.1439(6)
_cell_length_c                   13.3073(6)
_cell_measurement_reflns_used    4779
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.4
_cell_volume                     1673.48(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL 6.10 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL 6.10 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23326
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames measured at beginning and end'
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.03 (Sheldrick, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10280
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0422P)²+0.9191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                7333
_reflns_number_total             10280
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic051183zsi20050714_094433.cif
_cod_data_source_block           mn1189
_cod_database_code               4340384
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
Co1 Co 0.69026(3) 0.82437(2) 0.68932(2) 0.01333(7) Uani 1 1 d . . .
S1 S 0.62315(5) 0.93867(4) 0.61064(4) 0.01506(10) Uani 1 1 d . . .
S2 S 0.87599(5) 0.82308(4) 0.61465(4) 0.01655(10) Uani 1 1 d . . .
O1 O 0.86860(14) 1.09489(11) 0.94070(11) 0.0190(3) Uani 1 1 d . . .
O2 O 0.53280(15) 0.58203(12) 0.40595(12) 0.0224(3) Uani 1 1 d . . .
N1 N 0.78538(16) 0.93425(13) 0.81475(13) 0.0145(3) Uani 1 1 d . . .
N2 N 0.75551(16) 0.72261(13) 0.75842(13) 0.0153(3) Uani 1 1 d . . .
N3 N 0.58929(17) 0.71072(13) 0.56949(13) 0.0167(3) Uani 1 1 d . . .
N4 N 0.52233(16) 0.82318(13) 0.75414(13) 0.0146(3) Uani 1 1 d . . .
C1 C 0.64141(18) 1.06970(15) 0.70215(15) 0.0145(4) Uani 1 1 d . . .
C2 C 0.5871(2) 1.14623(16) 0.66198(16) 0.0179(4) Uani 1 1 d . . .
H2 H 0.5439 1.1226 0.5909 0.021 Uiso 1 1 calc R . .
C3 C 0.5948(2) 1.25440(16) 0.72233(17) 0.0198(4) Uani 1 1 d . . .
H3 H 0.5585 1.3042 0.6927 0.024 Uiso 1 1 calc R . .
C4 C 0.6564(2) 1.28950(16) 0.82722(17) 0.0207(4) Uani 1 1 d . . .
H4 H 0.6596 1.3630 0.8707 0.025 Uiso 1 1 calc R . .
C5 C 0.7127(2) 1.21635(16) 0.86721(16) 0.0190(4) Uani 1 1 d . . .
H5 H 0.7556 1.2413 0.9384 0.023 Uiso 1 1 calc R . .
C6 C 0.70904(18) 1.10620(15) 0.80652(15) 0.0146(4) Uani 1 1 d . . .
C7 C 0.79199(19) 1.04204(15) 0.85721(15) 0.0142(4) Uani 1 1 d . . .
C8 C 0.8807(2) 0.88993(15) 0.87357(16) 0.0174(4) Uani 1 1 d . . .
H8A H 0.8769 0.9225 0.9512 0.021 Uiso 1 1 calc R . .
H8B H 0.9715 0.9087 0.8588 0.021 Uiso 1 1 calc R . .
C9 C 0.8506(2) 0.76967(16) 0.84129(15) 0.0162(4) Uani 1 1 d . . .
C10 C 0.9160(2) 0.70924(16) 0.89406(16) 0.0189(4) Uani 1 1 d . . .
H10 H 0.9842 0.7433 0.9513 0.023 Uiso 1 1 calc R . .
C11 C 0.8797(2) 0.59792(17) 0.86151(17) 0.0217(4) Uani 1 1 d . . .
H11 H 0.9228 0.5548 0.8962 0.026 Uiso 1 1 calc R . .
C12 C 0.7798(2) 0.55092(17) 0.77770(17) 0.0217(4) Uani 1 1 d . . .
H12 H 0.7524 0.4753 0.7552 0.026 Uiso 1 1 calc R . .
C13 C 0.7202(2) 0.61498(16) 0.72711(16) 0.0194(4) Uani 1 1 d . . .
H13 H 0.6529 0.5823 0.6689 0.023 Uiso 1 1 calc R . .
C14 C 0.8753(2) 0.69556(16) 0.51920(16) 0.0177(4) Uani 1 1 d . . .
C15 C 1.0009(2) 0.66877(17) 0.49150(17) 0.0212(4) Uani 1 1 d . . .
H15 H 1.0771 0.7174 0.5283 0.025 Uiso 1 1 calc R . .
C16 C 1.0169(2) 0.57411(18) 0.41260(18) 0.0258(5) Uani 1 1 d . . .
H16 H 1.1029 0.5580 0.3957 0.031 Uiso 1 1 calc R . .
C17 C 0.9061(2) 0.50267(18) 0.35824(18) 0.0269(5) Uani 1 1 d . . .
H17 H 0.9154 0.4373 0.3036 0.032 Uiso 1 1 calc R . .
C18 C 0.7820(2) 0.52781(16) 0.38451(17) 0.0223(4) Uani 1 1 d . . .
H18 H 0.7067 0.4785 0.3469 0.027 Uiso 1 1 calc R . .
C19 C 0.7626(2) 0.62357(15) 0.46478(15) 0.0177(4) Uani 1 1 d . . .
C20 C 0.6203(2) 0.63999(15) 0.47932(16) 0.0177(4) Uani 1 1 d . . .
C21 C 0.4460(2) 0.70877(17) 0.57330(16) 0.0190(4) Uani 1 1 d . . .
H21A H 0.4036 0.6329 0.5482 0.023 Uiso 1 1 calc R . .
H21B H 0.4083 0.7458 0.5254 0.023 Uiso 1 1 calc R . .
C22 C 0.4180(2) 0.76426(16) 0.68532(16) 0.0181(4) Uani 1 1 d . . .
C23 C 0.2927(2) 0.75682(17) 0.71814(18) 0.0208(4) Uani 1 1 d . . .
H23 H 0.2197 0.7153 0.6687 0.025 Uiso 1 1 calc R . .
C24 C 0.2748(2) 0.81000(18) 0.82290(19) 0.0240(5) Uani 1 1 d . . .
H24 H 0.1896 0.8061 0.8461 0.029 Uiso 1 1 calc R . .
C25 C 0.3836(2) 0.86948(17) 0.89402(18) 0.0240(5) Uani 1 1 d . . .
H25 H 0.3746 0.9059 0.9668 0.029 Uiso 1 1 calc R . .
C26 C 0.5054(2) 0.87425(16) 0.85611(16) 0.0195(4) Uani 1 1 d . . .
H26 H 0.5798 0.9152 0.9042 0.023 Uiso 1 1 calc R . .
N5 N 0.14982(17) 1.15430(13) 0.73782(13) 0.0173(3) Uani 1 1 d . . .
C27 C 0.1932(2) 1.13754(19) 0.84244(17) 0.0244(5) Uani 1 1 d . . .
H27A H 0.1295 1.1665 0.8934 0.029 Uiso 1 1 calc R . .
H27B H 0.1886 1.0588 0.8299 0.029 Uiso 1 1 calc R . .
C28 C 0.3310(3) 1.1896(2) 0.8937(2) 0.0389(6) Uani 1 1 d . . .
H28A H 0.3955 1.1602 0.8450 0.058 Uiso 1 1 calc R . .
H28B H 0.3505 1.1744 0.9605 0.058 Uiso 1 1 calc R . .
H28C H 0.3363 1.2680 0.9088 0.058 Uiso 1 1 calc R . .
C29 C 0.1495(2) 1.27325(16) 0.75114(18) 0.0240(5) Uani 1 1 d . . .
H29A H 0.1263 1.2803 0.6801 0.029 Uiso 1 1 calc R . .
H29B H 0.2401 1.3106 0.7786 0.029 Uiso 1 1 calc R . .
C30 C 0.0539(3) 1.3302(2) 0.8261(2) 0.0392(7) Uani 1 1 d . . .
H30A H -0.0355 1.2915 0.8021 0.059 Uiso 1 1 calc R . .
H30B H 0.0539 1.4046 0.8256 0.059 Uiso 1 1 calc R . .
H30C H 0.0819 1.3311 0.8987 0.059 Uiso 1 1 calc R . .
C31 C 0.0114(2) 1.09464(17) 0.70102(17) 0.0206(4) Uani 1 1 d . . .
H31A H 0.0170 1.0162 0.6837 0.025 Uiso 1 1 calc R . .
H31B H -0.0423 1.1167 0.7612 0.025 Uiso 1 1 calc R . .
C32 C -0.0607(2) 1.1128(2) 0.60499(19) 0.0273(5) Uani 1 1 d . . .
H32A H -0.0856 1.1864 0.6258 0.041 Uiso 1 1 calc R . .
H32B H -0.1406 1.0606 0.5784 0.041 Uiso 1 1 calc R . .
H32C H -0.0025 1.1033 0.5486 0.041 Uiso 1 1 calc R . .
C33 C 0.2430(2) 1.11038(17) 0.65519(17) 0.0189(4) Uani 1 1 d . . .
H33A H 0.2042 1.1132 0.5855 0.023 Uiso 1 1 calc R . .
H33B H 0.3279 1.1585 0.6760 0.023 Uiso 1 1 calc R . .
C34 C 0.2714(2) 0.99564(18) 0.64112(19) 0.0260(5) Uani 1 1 d . . .
H34A H 0.3223 0.9939 0.7063 0.039 Uiso 1 1 calc R . .
H34B H 0.3226 0.9706 0.5807 0.039 Uiso 1 1 calc R . .
H34C H 0.1877 0.9482 0.6273 0.039 Uiso 1 1 calc R . .
N6 N 0.6920(4) 0.5159(3) 0.0503(3) 0.0603(12) Uani 0.800(5) 1 d PD A 1
C35 C 0.6174(4) 0.4780(3) 0.0934(2) 0.0387(9) Uani 0.800(5) 1 d PD A 1
C36 C 0.5292(4) 0.4340(3) 0.1475(3) 0.0344(8) Uani 0.800(5) 1 d PD A 1
H36A H 0.5541 0.3639 0.1486 0.052 Uiso 0.800(5) 1 calc PR A 1
H36B H 0.4392 0.4239 0.1109 0.052 Uiso 0.800(5) 1 calc PR A 1
H36C H 0.5325 0.4831 0.2209 0.052 Uiso 0.800(5) 1 calc PR A 1
N6B N 0.5311(16) 0.5279(12) 0.0159(13) 0.063(5) Uiso 0.200(5) 1 d PD . 2
C35B C 0.507(3) 0.4505(19) 0.048(2) 0.089(8) Uiso 0.200(5) 1 d PD . 2
C36B C 0.550(3) 0.3861(19) 0.108(2) 0.085(8) Uiso 0.200(5) 1 d PD A 2
H36D H 0.5886 0.4327 0.1798 0.128 Uiso 0.200(5) 1 calc PR A 2
H36E H 0.6174 0.3432 0.0726 0.128 Uiso 0.200(5) 1 calc PR A 2
H36F H 0.4748 0.3375 0.1134 0.128 Uiso 0.200(5) 1 calc PR A 2
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'
S S 0.1246 0.1234 '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
N1 Co1 N3 176.48(7) . .
N1 Co1 N2 84.04(7) . .
N3 Co1 N2 93.88(7) . .
N1 Co1 N4 93.73(7) . .
N3 Co1 N4 83.45(7) . .
N2 Co1 N4 90.96(7) . .
N1 Co1 S1 95.61(5) . .
N3 Co1 S1 86.55(5) . .
N2 Co1 S1 178.33(5) . .
N4 Co1 S1 90.69(5) . .
N1 Co1 S2 87.27(5) . .
N3 Co1 S2 95.54(5) . .
N2 Co1 S2 88.96(5) . .
N4 Co1 S2 178.98(5) . .
S1 Co1 S2 89.39(2) . .
C1 S1 Co1 110.35(7) . .
C14 S2 Co1 108.33(7) . .
C7 N1 C8 111.88(16) . .
C7 N1 Co1 135.55(14) . .
C8 N1 Co1 112.39(12) . .
C13 N2 C9 119.59(17) . .
C13 N2 Co1 126.86(15) . .
C9 N2 Co1 113.43(13) . .
C20 N3 C21 112.78(17) . .
C20 N3 Co1 134.35(14) . .
C21 N3 Co1 112.55(13) . .
C26 N4 C22 119.40(17) . .
C26 N4 Co1 126.60(14) . .
C22 N4 Co1 114.00(13) . .
C6 C1 C2 118.40(18) . .
C6 C1 S1 127.24(15) . .
C2 C1 S1 114.26(15) . .
C3 C2 C1 122.36(19) . .
C3 C2 H2 118.8 . .
C1 C2 H2 118.8 . .
C2 C3 C4 119.17(19) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 119.33(19) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 122.58(19) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C1 118.06(18) . .
C5 C6 C7 115.12(17) . .
C1 C6 C7 126.46(17) . .
O1 C7 N1 121.82(18) . .
O1 C7 C6 116.76(17) . .
N1 C7 C6 121.41(17) . .
N1 C8 C9 110.63(16) . .
N1 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
N1 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
N2 C9 C10 121.55(18) . .
N2 C9 C8 116.32(17) . .
C10 C9 C8 122.12(18) . .
C9 C10 C11 118.8(2) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C12 C11 C10 119.0(2) . .
C12 C11 H11 120.5 . .
C10 C11 H11 120.5 . .
C13 C12 C11 119.48(19) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
N2 C13 C12 121.5(2) . .
N2 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C19 C14 C15 118.90(19) . .
C19 C14 S2 126.12(16) . .
C15 C14 S2 114.83(16) . .
C16 C15 C14 122.1(2) . .
C16 C15 H15 119.0 . .
C14 C15 H15 119.0 . .
C15 C16 C17 119.4(2) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 119.2(2) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 122.7(2) . .
C17 C18 H18 118.7 . .
C19 C18 H18 118.7 . .
C14 C19 C18 117.71(19) . .
C14 C19 C20 126.79(18) . .
C18 C19 C20 115.44(18) . .
O2 C20 N3 121.98(19) . .
O2 C20 C19 117.41(18) . .
N3 C20 C19 120.55(18) . .
N3 C21 C22 110.06(17) . .
N3 C21 H21A 109.6 . .
C22 C21 H21A 109.6 . .
N3 C21 H21B 109.6 . .
C22 C21 H21B 109.6 . .
H21A C21 H21B 108.2 . .
N4 C22 C23 120.95(19) . .
N4 C22 C21 115.89(17) . .
C23 C22 C21 123.16(18) . .
C24 C23 C22 119.8(2) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 118.97(19) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C26 C25 C24 118.4(2) . .
C26 C25 H25 120.8 . .
C24 C25 H25 120.8 . .
N4 C26 C25 122.50(19) . .
N4 C26 H26 118.7 . .
C25 C26 H26 118.7 . .
C27 N5 C31 105.96(15) . .
C27 N5 C29 111.71(16) . .
C31 N5 C29 110.54(17) . .
C27 N5 C33 111.24(16) . .
C31 N5 C33 110.79(16) . .
C29 N5 C33 106.67(15) . .
C28 C27 N5 115.18(18) . .
C28 C27 H27A 108.5 . .
N5 C27 H27A 108.5 . .
C28 C27 H27B 108.5 . .
N5 C27 H27B 108.5 . .
H27A C27 H27B 107.5 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N5 C29 C30 114.45(18) . .
N5 C29 H29A 108.6 . .
C30 C29 H29A 108.6 . .
N5 C29 H29B 108.6 . .
C30 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 N5 115.51(16) . .
C32 C31 H31A 108.4 . .
N5 C31 H31A 108.4 . .
C32 C31 H31B 108.4 . .
N5 C31 H31B 108.4 . .
H31A C31 H31B 107.5 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N5 114.84(16) . .
C34 C33 H33A 108.6 . .
N5 C33 H33A 108.6 . .
C34 C33 H33B 108.6 . .
N5 C33 H33B 108.6 . .
H33A C33 H33B 107.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N6 C35 C36 178.7(4) . .
N6B N6B C35B 79(2) 2_665 2_665
N6B N6B C35B 55.5(18) 2_665 .
C35B N6B C35B 134.9(16) 2_665 .
N6B C35B N6B 45.1(16) 2_665 .
N6B C35B C36B 160(3) 2_665 .
N6B C35B C36B 149(3) . .
C35B C36B H36D 109.5 . .
C35B C36B H36E 109.5 . .
H36D C36B H36E 109.5 . .
C35B C36B H36F 109.4 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.9376(16) .
Co1 N3 1.9408(17) .
Co1 N2 1.9786(17) .
Co1 N4 1.9849(16) .
Co1 S1 2.2100(5) .
Co1 S2 2.2134(5) .
S1 C1 1.746(2) .
S2 C14 1.748(2) .
O1 C7 1.262(2) .
O2 C20 1.261(2) .
N1 C7 1.340(2) .
N1 C8 1.469(3) .
N2 C13 1.347(2) .
N2 C9 1.348(3) .
N3 C20 1.344(3) .
N3 C21 1.466(3) .
N4 C26 1.341(2) .
N4 C22 1.346(3) .
C1 C6 1.410(3) .
C1 C2 1.412(3) .
C2 C3 1.383(3) .
C2 H2 0.9500 .
C3 C4 1.395(3) .
C3 H3 0.9500 .
C4 C5 1.382(3) .
C4 H4 0.9500 .
C5 C6 1.410(3) .
C5 H5 0.9500 .
C6 C7 1.508(3) .
C8 C9 1.496(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.392(3) .
C10 C11 1.393(3) .
C10 H10 0.9500 .
C11 C12 1.387(3) .
C11 H11 0.9500 .
C12 C13 1.383(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C19 1.406(3) .
C14 C15 1.407(3) .
C15 C16 1.380(3) .
C15 H15 0.9500 .
C16 C17 1.388(3) .
C16 H16 0.9500 .
C17 C18 1.382(3) .
C17 H17 0.9500 .
C18 C19 1.408(3) .
C18 H18 0.9500 .
C19 C20 1.506(3) .
C21 C22 1.500(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.392(3) .
C23 C24 1.381(3) .
C23 H23 0.9500 .
C24 C25 1.392(3) .
C24 H24 0.9500 .
C25 C26 1.385(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
N5 C27 1.514(3) .
N5 C31 1.516(3) .
N5 C29 1.516(3) .
N5 C33 1.521(3) .
C27 C28 1.512(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.523(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.516(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.516(3) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
N6 C35 1.162(4) .
C35 C36 1.397(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
N6B N6B 0.89(3) 2_665
N6B C35B 1.04(3) 2_665
N6B C35B 1.237(16) .
C35B N6B 1.04(3) 2_665
C35B C36B 1.408(17) .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
