#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/17/2221778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221778
loop_
_publ_author_name
'MacNeill, Christopher M.'
'Day, Cynthia S.'
'Noftle, Ronald E.'
_publ_section_title
;Bis(μ-dithieno[3,2-b:2',3'-d]thiophene-2,6-dicarboxylato-κ²O²:O⁶)bis[bis(1,10-phenanthroline-κ²N,N')cobalt(II)]
 dimethylformamide disolvate
;
_journal_coeditor_code           PK2151
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m486
_journal_paper_doi               10.1107/S1600536809011337
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co2 (C10 H2 O4 S3)2 (C12 H8 N2)4], 2C3 H7 N O'
_chemical_formula_moiety         'C68 H36 Co2 N8 O8 S6, 2(C3 H7 N O)'
_chemical_formula_sum            'C74 H50 Co2 N10 O10 S6'
_chemical_formula_weight         1549.52
_chemical_name_systematic
;
Bis(μ-dithieno[3,2-b:2',3'-d]thiophene-2,6-dicarboxylato-
κ²O²:O⁶)bis[bis(1,10-phenanthroline-
κ²N,N')cobalt(II)] dimethylformamide disolvate
;
_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           SHELXTL
_cell_angle_alpha                91.173(3)
_cell_angle_beta                 105.065(3)
_cell_angle_gamma                93.057(3)
_cell_formula_units_Z            1
_cell_length_a                   9.884(3)
_cell_length_b                   11.492(3)
_cell_length_c                   15.215(4)
_cell_measurement_reflns_used    2172
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      3.92
_cell_volume                     1665.4(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008b)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008b)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15360
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008a)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       gem
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.6813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                5496
_reflns_number_total             7532
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2151.cif
_cod_data_source_block           I
_cod_original_cell_volume        1665.4(7)
_cod_database_code               2221778
_cod_database_fobs_code          2221778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 -0.34999(5) -0.24482(4) 0.79340(3) 0.02013(13) Uani d . 1 . .
S S1 -0.04501(10) -0.25459(8) 0.52827(6) 0.0281(2) Uani d . 1 . .
S S2 0.25186(10) 0.02620(8) 0.60913(6) 0.0299(2) Uani d . 1 . .
S S3 0.14365(9) -0.13442(8) 0.34898(6) 0.0240(2) Uani d . 1 . .
O O1 -0.1611(2) -0.2315(2) 0.75483(15) 0.0264(6) Uani d . 1 . .
O O2 -0.2189(3) -0.3579(3) 0.63494(19) 0.0516(9) Uani d . 1 . .
O O3 0.2470(3) -0.0587(2) 0.19493(16) 0.0291(6) Uani d . 1 . .
O O4 0.3956(2) 0.0885(2) 0.26610(16) 0.0257(5) Uani d . 1 . .
N N1 -0.5146(3) -0.2245(3) 0.86423(19) 0.0248(6) Uani d . 1 . .
N N2 -0.2355(3) -0.1859(2) 0.92703(18) 0.0238(6) Uani d . 1 . .
N N3 -0.4950(3) -0.3311(2) 0.67959(19) 0.0227(6) Uani d . 1 . .
N N4 -0.3249(3) -0.4266(3) 0.82227(19) 0.0249(6) Uani d . 1 . .
C C1 -0.1500(4) -0.2735(3) 0.6790(2) 0.0279(8) Uani d . 1 . .
C C2 -0.0441(4) -0.2122(3) 0.6389(2) 0.0239(7) Uani d . 1 . .
C C3 0.0813(3) -0.1463(3) 0.5260(2) 0.0233(7) Uani d . 1 . .
C C4 0.1506(3) -0.1030(3) 0.4618(2) 0.0217(7) Uani d . 1 . .
C C5 0.2701(3) -0.0221(3) 0.3501(2) 0.0223(7) Uani d . 1 . .
C C6 0.3144(4) 0.0356(3) 0.4327(2) 0.0256(8) Uani d . 1 . .
H H6 0.3829 0.0992 0.4458 0.031 Uiso calc R 1 . .
C C7 0.2462(4) -0.0108(3) 0.4965(2) 0.0247(8) Uani d . 1 . .
C C8 0.1232(4) -0.0842(3) 0.6088(2) 0.0238(7) Uani d . 1 . .
C C9 0.0504(4) -0.1213(3) 0.6728(2) 0.0246(8) Uani d . 1 . .
H H9 0.0655 -0.0870 0.7321 0.030 Uiso calc R 1 . .
C C10 0.3060(4) 0.0040(3) 0.2626(2) 0.0222(7) Uani d . 1 . .
C C11 -0.6518(4) -0.2416(3) 0.8323(3) 0.0340(9) Uani d . 1 . .
H H11 -0.6881 -0.2719 0.7717 0.041 Uiso calc R 1 . .
C C12 -0.7471(4) -0.2171(4) 0.8838(3) 0.0442(11) Uani d . 1 . .
H H12 -0.8453 -0.2314 0.8588 0.053 Uiso calc R 1 . .
C C13 -0.6955(4) -0.1725(4) 0.9702(3) 0.0467(11) Uani d . 1 . .
H H13 -0.7585 -0.1541 1.0054 0.056 Uiso calc R 1 . .
C C14 -0.5511(4) -0.1535(4) 1.0079(3) 0.0367(10) Uani d . 1 . .
C C15 -0.4884(5) -0.1077(4) 1.0981(3) 0.0436(11) Uani d . 1 . .
H H15 -0.5470 -0.0860 1.1355 0.052 Uiso calc R 1 . .
C C16 -0.3495(5) -0.0947(4) 1.1308(3) 0.0426(11) Uani d . 1 . .
H H16 -0.3112 -0.0672 1.1920 0.051 Uiso calc R 1 . .
C C17 -0.2559(4) -0.1213(3) 1.0757(2) 0.0293(8) Uani d . 1 . .
C C18 -0.1105(4) -0.1083(4) 1.1059(3) 0.0380(10) Uani d . 1 . .
H H18 -0.0664 -0.0832 1.1670 0.046 Uiso calc R 1 . .
C C19 -0.0319(4) -0.1316(4) 1.0472(3) 0.0466(11) Uani d . 1 . .
H H19 0.0676 -0.1220 1.0669 0.056 Uiso calc R 1 . .
C C20 -0.0977(4) -0.1699(4) 0.9581(3) 0.0387(10) Uani d . 1 . .
H H20 -0.0411 -0.1851 0.9179 0.046 Uiso calc R 1 . .
C C21 -0.3148(4) -0.1624(3) 0.9851(2) 0.0227(7) Uani d . 1 . .
C C22 -0.4630(4) -0.1814(3) 0.9514(2) 0.0260(8) Uani d . 1 . .
C C23 -0.5794(4) -0.2829(3) 0.6092(2) 0.0286(8) Uani d . 1 . .
H H23 -0.5839 -0.2005 0.6101 0.034 Uiso calc R 1 . .
C C24 -0.6620(4) -0.3476(3) 0.5338(3) 0.0336(9) Uani d . 1 . .
H H24 -0.7200 -0.3093 0.4845 0.040 Uiso calc R 1 . .
C C25 -0.6588(4) -0.4672(3) 0.5312(3) 0.0334(9) Uani d . 1 . .
H H25 -0.7151 -0.5124 0.4806 0.040 Uiso calc R 1 . .
C C26 -0.5707(4) -0.5212(3) 0.6049(2) 0.0280(8) Uani d . 1 . .
C C27 -0.5593(4) -0.6450(3) 0.6079(3) 0.0334(9) Uani d . 1 . .
H H27 -0.6145 -0.6943 0.5594 0.040 Uiso calc R 1 . .
C C28 -0.4704(4) -0.6915(3) 0.6793(3) 0.0372(9) Uani d . 1 . .
H H28 -0.4630 -0.7736 0.6798 0.045 Uiso calc R 1 . .
C C29 -0.3870(4) -0.6208(3) 0.7541(3) 0.0304(8) Uani d . 1 . .
C C30 -0.2932(5) -0.6661(4) 0.8302(3) 0.0419(10) Uani d . 1 . .
H H30 -0.2806 -0.7474 0.8334 0.050 Uiso calc R 1 . .
C C31 -0.2213(5) -0.5919(4) 0.8988(3) 0.0447(11) Uani d . 1 . .
H H31 -0.1583 -0.6211 0.9507 0.054 Uiso calc R 1 . .
C C32 -0.2397(4) -0.4726(3) 0.8932(3) 0.0338(9) Uani d . 1 . .
H H32 -0.1890 -0.4222 0.9424 0.041 Uiso calc R 1 . .
C C33 -0.3986(3) -0.5003(3) 0.7537(2) 0.0238(7) Uani d . 1 . .
C C34 -0.4911(3) -0.4491(3) 0.6776(2) 0.0233(7) Uani d . 1 . .
O O5 -0.0843(5) -0.5229(5) 1.1015(3) 0.1188(19) Uani d . 1 . .
N N5 -0.1221(5) -0.4568(4) 1.2325(3) 0.0676(13) Uani d . 1 . .
C C35 -0.0501(6) -0.5057(5) 1.1833(4) 0.0686(16) Uani d . 1 . .
H H35 0.0390 -0.5308 1.2149 0.082 Uiso calc R 1 . .
C C36 -0.0661(9) -0.4434(7) 1.3303(5) 0.124(3) Uani d . 1 . .
H H36A 0.0319 -0.4643 1.3471 0.186 Uiso calc R 1 . .
H H36B -0.1212 -0.4946 1.3604 0.186 Uiso calc R 1 . .
H H36C -0.0712 -0.3622 1.3495 0.186 Uiso calc R 1 . .
C C37 -0.2573(9) -0.4182(8) 1.1872(7) 0.170(5) Uani d . 1 . .
H H37A -0.2657 -0.4150 1.1217 0.255 Uiso calc R 1 . .
H H37B -0.2679 -0.3404 1.2112 0.255 Uiso calc R 1 . .
H H37C -0.3307 -0.4727 1.1976 0.255 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Co1 O1 2_556 . 87.55(9) ?
O4 Co1 N3 2_556 . 89.33(10) ?
O1 Co1 N3 . . 104.10(10) ?
O4 Co1 N2 2_556 . 100.37(10) ?
O1 Co1 N2 . . 88.27(10) ?
N3 Co1 N2 . . 164.68(11) ?
O4 Co1 N4 2_556 . 165.78(10) ?
O1 Co1 N4 . . 91.40(10) ?
N3 Co1 N4 . . 77.16(11) ?
N2 Co1 N4 . . 93.77(11) ?
O4 Co1 N1 2_556 . 89.40(10) ?
O1 Co1 N1 . . 163.91(10) ?
N3 Co1 N1 . . 91.65(11) ?
N2 Co1 N1 . . 76.75(11) ?
N4 Co1 N1 . . 95.35(11) ?
C3 S1 C2 . . 91.21(16) ?
C7 S2 C8 . . 90.49(16) ?
C4 S3 C5 . . 90.95(16) ?
C1 O1 Co1 . . 122.3(2) ?
C10 O4 Co1 . 2_556 124.4(2) ?
C11 N1 C22 . . 118.2(3) ?
C11 N1 Co1 . . 129.0(2) ?
C22 N1 Co1 . . 112.7(2) ?
C20 N2 C21 . . 117.7(3) ?
C20 N2 Co1 . . 127.0(2) ?
C21 N2 Co1 . . 115.3(2) ?
C23 N3 C34 . . 117.7(3) ?
C23 N3 Co1 . . 127.6(2) ?
C34 N3 Co1 . . 114.5(2) ?
C32 N4 C33 . . 117.7(3) ?
C32 N4 Co1 . . 128.3(3) ?
C33 N4 Co1 . . 113.7(2) ?
O2 C1 O1 . . 126.8(3) ?
O2 C1 C2 . . 116.9(3) ?
O1 C1 C2 . . 116.3(3) ?
C9 C2 C1 . . 130.4(3) ?
C9 C2 S1 . . 112.5(2) ?
C1 C2 S1 . . 116.9(2) ?
C8 C3 C4 . . 112.3(3) ?
C8 C3 S1 . . 110.8(2) ?
C4 C3 S1 . . 136.9(3) ?
C7 C4 C3 . . 112.8(3) ?
C7 C4 S3 . . 111.1(2) ?
C3 C4 S3 . . 136.1(3) ?
C6 C5 C10 . . 129.3(3) ?
C6 C5 S3 . . 112.4(2) ?
C10 C5 S3 . . 118.1(2) ?
C5 C6 C7 . . 111.8(3) ?
C5 C6 H6 . . 124.1 ?
C7 C6 H6 . . 124.1 ?
C4 C7 C6 . . 113.7(3) ?
C4 C7 S2 . . 112.3(2) ?
C6 C7 S2 . . 134.0(3) ?
C3 C8 C9 . . 113.7(3) ?
C3 C8 S2 . . 112.1(2) ?
C9 C8 S2 . . 134.2(3) ?
C2 C9 C8 . . 111.7(3) ?
C2 C9 H9 . . 124.1 ?
C8 C9 H9 . . 124.1 ?
O3 C10 O4 . . 126.7(3) ?
O3 C10 C5 . . 117.4(3) ?
O4 C10 C5 . . 115.9(3) ?
N1 C11 C12 . . 123.1(4) ?
N1 C11 H11 . . 118.4 ?
C12 C11 H11 . . 118.4 ?
C13 C12 C11 . . 118.5(4) ?
C13 C12 H12 . . 120.7 ?
C11 C12 H12 . . 120.7 ?
C12 C13 C14 . . 120.9(4) ?
C12 C13 H13 . . 119.6 ?
C14 C13 H13 . . 119.6 ?
C13 C14 C22 . . 116.7(4) ?
C13 C14 C15 . . 124.4(4) ?
C22 C14 C15 . . 118.9(4) ?
C16 C15 C14 . . 121.4(4) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C15 C16 C17 . . 121.6(4) ?
C15 C16 H16 . . 119.2 ?
C17 C16 H16 . . 119.2 ?
C18 C17 C21 . . 117.5(3) ?
C18 C17 C16 . . 124.2(4) ?
C21 C17 C16 . . 118.3(4) ?
C19 C18 C17 . . 119.5(4) ?
C19 C18 H18 . . 120.3 ?
C17 C18 H18 . . 120.3 ?
C18 C19 C20 . . 119.7(4) ?
C18 C19 H19 . . 120.1 ?
C20 C19 H19 . . 120.1 ?
N2 C20 C19 . . 122.9(3) ?
N2 C20 H20 . . 118.5 ?
C19 C20 H20 . . 118.5 ?
N2 C21 C17 . . 122.7(3) ?
N2 C21 C22 . . 117.4(3) ?
C17 C21 C22 . . 120.0(3) ?
N1 C22 C14 . . 122.5(3) ?
N1 C22 C21 . . 117.8(3) ?
C14 C22 C21 . . 119.7(3) ?
N3 C23 C24 . . 123.1(4) ?
N3 C23 H23 . . 118.5 ?
C24 C23 H23 . . 118.5 ?
C25 C24 C23 . . 119.7(4) ?
C25 C24 H24 . . 120.2 ?
C23 C24 H24 . . 120.2 ?
C24 C25 C26 . . 118.8(3) ?
C24 C25 H25 . . 120.6 ?
C26 C25 H25 . . 120.6 ?
C34 C26 C25 . . 117.6(3) ?
C34 C26 C27 . . 119.7(3) ?
C25 C26 C27 . . 122.8(3) ?
C28 C27 C26 . . 120.1(4) ?
C28 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C27 C28 C29 . . 121.8(4) ?
C27 C28 H28 . . 119.1 ?
C29 C28 H28 . . 119.1 ?
C33 C29 C30 . . 117.3(3) ?
C33 C29 C28 . . 119.2(3) ?
C30 C29 C28 . . 123.6(4) ?
C31 C30 C29 . . 119.0(4) ?
C31 C30 H30 . . 120.5 ?
C29 C30 H30 . . 120.5 ?
C30 C31 C32 . . 120.0(4) ?
C30 C31 H31 . . 120.0 ?
C32 C31 H31 . . 120.0 ?
N4 C32 C31 . . 122.7(4) ?
N4 C32 H32 . . 118.6 ?
C31 C32 H32 . . 118.6 ?
N4 C33 C29 . . 123.2(3) ?
N4 C33 C34 . . 117.0(3) ?
C29 C33 C34 . . 119.8(3) ?
N3 C34 C26 . . 123.3(3) ?
N3 C34 C33 . . 117.2(3) ?
C26 C34 C33 . . 119.5(3) ?
C35 N5 C37 . . 118.1(6) ?
C35 N5 C36 . . 120.1(6) ?
C37 N5 C36 . . 121.8(6) ?
O5 C35 N5 . . 127.0(6) ?
O5 C35 H35 . . 116.5 ?
N5 C35 H35 . . 116.5 ?
N5 C36 H36A . . 109.5 ?
N5 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
N5 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
N5 C37 H37A . . 109.5 ?
N5 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
N5 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O4 2_556 2.047(2) ?
Co1 O1 . 2.097(2) ?
Co1 N3 . 2.127(3) ?
Co1 N2 . 2.130(3) ?
Co1 N4 . 2.158(3) ?
Co1 N1 . 2.192(3) ?
S1 C3 . 1.722(3) ?
S1 C2 . 1.740(3) ?
S2 C7 . 1.743(3) ?
S2 C8 . 1.747(4) ?
S3 C4 . 1.730(3) ?
S3 C5 . 1.744(3) ?
O1 C1 . 1.274(4) ?
O2 C1 . 1.233(4) ?
O3 C10 . 1.238(4) ?
O4 C10 . 1.270(4) ?
O4 Co1 2_556 2.047(2) ?
N1 C11 . 1.319(5) ?
N1 C22 . 1.363(4) ?
N2 C20 . 1.322(5) ?
N2 C21 . 1.356(4) ?
N3 C23 . 1.327(4) ?
N3 C34 . 1.359(4) ?
N4 C32 . 1.323(5) ?
N4 C33 . 1.356(4) ?
C1 C2 . 1.496(5) ?
C2 C9 . 1.361(5) ?
C3 C8 . 1.390(4) ?
C3 C4 . 1.415(4) ?
C4 C7 . 1.380(5) ?
C5 C6 . 1.363(5) ?
C5 C10 . 1.496(4) ?
C6 C7 . 1.415(5) ?
C6 H6 . 0.9500 ?
C8 C9 . 1.412(4) ?
C9 H9 . 0.9500 ?
C11 C12 . 1.409(5) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.358(6) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.397(6) ?
C13 H13 . 0.9500 ?
C14 C22 . 1.417(5) ?
C14 C15 . 1.427(6) ?
C15 C16 . 1.332(6) ?
C15 H15 . 0.9500 ?
C16 C17 . 1.440(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.389(5) ?
C17 C21 . 1.411(5) ?
C18 C19 . 1.359(6) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.393(5) ?
C19 H19 . 0.9500 ?
C20 H20 . 0.9500 ?
C21 C22 . 1.424(5) ?
C23 C24 . 1.396(5) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.376(5) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.407(5) ?
C25 H25 . 0.9500 ?
C26 C34 . 1.403(5) ?
C26 C27 . 1.434(5) ?
C27 C28 . 1.347(6) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.428(5) ?
C28 H28 . 0.9500 ?
C29 C33 . 1.395(5) ?
C29 C30 . 1.411(5) ?
C30 C31 . 1.354(6) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.394(5) ?
C31 H31 . 0.9500 ?
C32 H32 . 0.9500 ?
C33 C34 . 1.435(5) ?
O5 C35 . 1.212(6) ?
N5 C35 . 1.297(6) ?
N5 C37 . 1.434(9) ?
N5 C36 . 1.448(8) ?
C35 H35 . 0.9500 ?
C36 H36A . 0.9800 ?
C36 H36B . 0.9800 ?
C36 H36C . 0.9800 ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O4 Co1 O1 C1 2_556 . . . -90.8(3) ?
N3 Co1 O1 C1 . . . . -2.1(3) ?
N2 Co1 O1 C1 . . . . 168.8(3) ?
N4 Co1 O1 C1 . . . . 75.0(3) ?
N1 Co1 O1 C1 . . . . -170.0(4) ?
O4 Co1 N1 C11 2_556 . . . 77.8(3) ?
O1 Co1 N1 C11 . . . . 156.8(4) ?
N3 Co1 N1 C11 . . . . -11.5(3) ?
N2 Co1 N1 C11 . . . . 178.6(3) ?
N4 Co1 N1 C11 . . . . -88.8(3) ?
O4 Co1 N1 C22 2_556 . . . -97.9(2) ?
O1 Co1 N1 C22 . . . . -18.9(5) ?
N3 Co1 N1 C22 . . . . 172.8(2) ?
N2 Co1 N1 C22 . . . . 2.9(2) ?
N4 Co1 N1 C22 . . . . 95.5(2) ?
O4 Co1 N2 C20 2_556 . . . -94.9(3) ?
O1 Co1 N2 C20 . . . . -7.7(3) ?
N3 Co1 N2 C20 . . . . 136.6(4) ?
N4 Co1 N2 C20 . . . . 83.6(3) ?
N1 Co1 N2 C20 . . . . 178.2(4) ?
O4 Co1 N2 C21 2_556 . . . 84.7(2) ?
O1 Co1 N2 C21 . . . . 171.9(2) ?
N3 Co1 N2 C21 . . . . -43.8(5) ?
N4 Co1 N2 C21 . . . . -96.8(2) ?
N1 Co1 N2 C21 . . . . -2.2(2) ?
O4 Co1 N3 C23 2_556 . . . -4.7(3) ?
O1 Co1 N3 C23 . . . . -92.0(3) ?
N2 Co1 N3 C23 . . . . 124.9(4) ?
N4 Co1 N3 C23 . . . . 179.7(3) ?
N1 Co1 N3 C23 . . . . 84.6(3) ?
O4 Co1 N3 C34 2_556 . . . 170.2(2) ?
O1 Co1 N3 C34 . . . . 82.9(2) ?
N2 Co1 N3 C34 . . . . -60.1(5) ?
N4 Co1 N3 C34 . . . . -5.3(2) ?
N1 Co1 N3 C34 . . . . -100.4(2) ?
O4 Co1 N4 C32 2_556 . . . 161.2(4) ?
O1 Co1 N4 C32 . . . . 75.6(3) ?
N3 Co1 N4 C32 . . . . 179.7(3) ?
N2 Co1 N4 C32 . . . . -12.8(3) ?
N1 Co1 N4 C32 . . . . -89.8(3) ?
O4 Co1 N4 C33 2_556 . . . -12.6(5) ?
O1 Co1 N4 C33 . . . . -98.2(2) ?
N3 Co1 N4 C33 . . . . 5.9(2) ?
N2 Co1 N4 C33 . . . . 173.4(2) ?
N1 Co1 N4 C33 . . . . 96.4(2) ?
Co1 O1 C1 O2 . . . . -28.4(5) ?
Co1 O1 C1 C2 . . . . 150.4(2) ?
O2 C1 C2 C9 . . . . -176.7(4) ?
O1 C1 C2 C9 . . . . 4.4(6) ?
O2 C1 C2 S1 . . . . 8.0(5) ?
O1 C1 C2 S1 . . . . -170.9(3) ?
C3 S1 C2 C9 . . . . -1.2(3) ?
C3 S1 C2 C1 . . . . 174.9(3) ?
C2 S1 C3 C8 . . . . 1.8(3) ?
C2 S1 C3 C4 . . . . -176.5(4) ?
C8 C3 C4 C7 . . . . 1.4(4) ?
S1 C3 C4 C7 . . . . 179.6(3) ?
C8 C3 C4 S3 . . . . -177.0(3) ?
S1 C3 C4 S3 . . . . 1.2(6) ?
C5 S3 C4 C7 . . . . -0.1(3) ?
C5 S3 C4 C3 . . . . 178.4(4) ?
C4 S3 C5 C6 . . . . 0.0(3) ?
C4 S3 C5 C10 . . . . -175.2(3) ?
C10 C5 C6 C7 . . . . 174.6(3) ?
S3 C5 C6 C7 . . . . 0.0(4) ?
C3 C4 C7 C6 . . . . -178.7(3) ?
S3 C4 C7 C6 . . . . 0.1(4) ?
C3 C4 C7 S2 . . . . -0.7(4) ?
S3 C4 C7 S2 . . . . 178.14(18) ?
C5 C6 C7 C4 . . . . -0.1(5) ?
C5 C6 C7 S2 . . . . -177.5(3) ?
C8 S2 C7 C4 . . . . -0.1(3) ?
C8 S2 C7 C6 . . . . 177.4(4) ?
C4 C3 C8 C9 . . . . 176.7(3) ?
S1 C3 C8 C9 . . . . -2.0(4) ?
C4 C3 C8 S2 . . . . -1.5(4) ?
S1 C3 C8 S2 . . . . 179.82(18) ?
C7 S2 C8 C3 . . . . 0.9(3) ?
C7 S2 C8 C9 . . . . -176.8(4) ?
C1 C2 C9 C8 . . . . -175.2(4) ?
S1 C2 C9 C8 . . . . 0.3(4) ?
C3 C8 C9 C2 . . . . 1.1(4) ?
S2 C8 C9 C2 . . . . 178.8(3) ?
Co1 O4 C10 O3 2_556 . . . 70.5(4) ?
Co1 O4 C10 C5 2_556 . . . -110.2(3) ?
C6 C5 C10 O3 . . . . -176.8(3) ?
S3 C5 C10 O3 . . . . -2.5(4) ?
C6 C5 C10 O4 . . . . 3.7(5) ?
S3 C5 C10 O4 . . . . 178.1(2) ?
C22 N1 C11 C12 . . . . 0.2(6) ?
Co1 N1 C11 C12 . . . . -175.2(3) ?
N1 C11 C12 C13 . . . . 0.7(6) ?
C11 C12 C13 C14 . . . . -1.3(7) ?
C12 C13 C14 C22 . . . . 0.9(6) ?
C12 C13 C14 C15 . . . . -179.7(4) ?
C13 C14 C15 C16 . . . . 178.1(4) ?
C22 C14 C15 C16 . . . . -2.4(6) ?
C14 C15 C16 C17 . . . . 2.8(7) ?
C15 C16 C17 C18 . . . . 179.3(4) ?
C15 C16 C17 C21 . . . . -0.2(6) ?
C21 C17 C18 C19 . . . . 2.1(6) ?
C16 C17 C18 C19 . . . . -177.5(4) ?
C17 C18 C19 C20 . . . . -0.9(7) ?
C21 N2 C20 C19 . . . . 0.8(6) ?
Co1 N2 C20 C19 . . . . -179.6(3) ?
C18 C19 C20 N2 . . . . -0.6(7) ?
C20 N2 C21 C17 . . . . 0.5(5) ?
Co1 N2 C21 C17 . . . . -179.2(3) ?
C20 N2 C21 C22 . . . . -179.2(3) ?
Co1 N2 C21 C22 . . . . 1.1(4) ?
C18 C17 C21 N2 . . . . -1.9(5) ?
C16 C17 C21 N2 . . . . 177.7(3) ?
C18 C17 C21 C22 . . . . 177.8(3) ?
C16 C17 C21 C22 . . . . -2.7(5) ?
C11 N1 C22 C14 . . . . -0.7(5) ?
Co1 N1 C22 C14 . . . . 175.5(3) ?
C11 N1 C22 C21 . . . . -179.5(3) ?
Co1 N1 C22 C21 . . . . -3.4(4) ?
C13 C14 C22 N1 . . . . 0.1(6) ?
C15 C14 C22 N1 . . . . -179.4(3) ?
C13 C14 C22 C21 . . . . 179.0(4) ?
C15 C14 C22 C21 . . . . -0.5(6) ?
N2 C21 C22 N1 . . . . 1.6(5) ?
C17 C21 C22 N1 . . . . -178.1(3) ?
N2 C21 C22 C14 . . . . -177.3(3) ?
C17 C21 C22 C14 . . . . 3.0(5) ?
C34 N3 C23 C24 . . . . -0.7(5) ?
Co1 N3 C23 C24 . . . . 174.1(3) ?
N3 C23 C24 C25 . . . . 0.8(6) ?
C23 C24 C25 C26 . . . . -0.6(5) ?
C24 C25 C26 C34 . . . . 0.4(5) ?
C24 C25 C26 C27 . . . . -179.3(3) ?
C34 C26 C27 C28 . . . . -1.4(5) ?
C25 C26 C27 C28 . . . . 178.3(4) ?
C26 C27 C28 C29 . . . . 0.9(6) ?
C27 C28 C29 C33 . . . . 0.5(6) ?
C27 C28 C29 C30 . . . . 179.7(4) ?
C33 C29 C30 C31 . . . . 0.8(6) ?
C28 C29 C30 C31 . . . . -178.4(4) ?
C29 C30 C31 C32 . . . . -0.5(7) ?
C33 N4 C32 C31 . . . . 1.4(6) ?
Co1 N4 C32 C31 . . . . -172.2(3) ?
C30 C31 C32 N4 . . . . -0.7(7) ?
C32 N4 C33 C29 . . . . -1.0(5) ?
Co1 N4 C33 C29 . . . . 173.5(3) ?
C32 N4 C33 C34 . . . . 179.6(3) ?
Co1 N4 C33 C34 . . . . -5.9(4) ?
C30 C29 C33 N4 . . . . -0.1(5) ?
C28 C29 C33 N4 . . . . 179.2(3) ?
C30 C29 C33 C34 . . . . 179.3(3) ?
C28 C29 C33 C34 . . . . -1.5(5) ?
C23 N3 C34 C26 . . . . 0.5(5) ?
Co1 N3 C34 C26 . . . . -175.0(3) ?
C23 N3 C34 C33 . . . . 179.5(3) ?
Co1 N3 C34 C33 . . . . 4.0(4) ?
C25 C26 C34 N3 . . . . -0.3(5) ?
C27 C26 C34 N3 . . . . 179.4(3) ?
C25 C26 C34 C33 . . . . -179.3(3) ?
C27 C26 C34 C33 . . . . 0.4(5) ?
N4 C33 C34 N3 . . . . 1.3(4) ?
C29 C33 C34 N3 . . . . -178.0(3) ?
N4 C33 C34 C26 . . . . -179.6(3) ?
C29 C33 C34 C26 . . . . 1.0(5) ?
C37 N5 C35 O5 . . . . 0.1(10) ?
C36 N5 C35 O5 . . . . 179.7(6) ?
