#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000520.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_7000520
loop_
_publ_author_name
'Fessler, Markus'
'Eller, Sylvia'
'Bachmann, Christian'
'Gutmann, Rene'
'Trettenbrein, Barbara'
'Kopacka, Holger'
'Mueller, Thomas'
'Brueggeller, Peter'
_publ_section_title
;
 Regio- and chemoselective oxidation of the bis(bidentate) phosphine
 cis,trans,cis-1,2,3,4-tetrakis(diphenylphosphino)cyclobutane via
 cobalt(II) mediated dioxygen activation
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1383
_journal_paper_doi               10.1039/b813720j
_journal_year                    2009
_chemical_formula_moiety         'C58 H58 Co2 I4 N2 O2 P4, 2(C3 H7 N O)'
_chemical_formula_sum            'C64 H72 Co2 I4 N4 O4 P4'
_chemical_formula_weight         1710.638
_chemical_name_common            (Co2I4(DMF)2(dppcb))
_chemical_name_systematic        '[Co2I4(DMF)2(dppcb)]'
_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                96.75(1)
_cell_angle_beta                 107.05(1)
_cell_angle_gamma                115.21(1)
_cell_formula_units_Z            1
_cell_length_a                   11.044(2)
_cell_length_b                   12.524(3)
_cell_length_c                   14.806(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     1700.4(7)
_computing_cell_refinement       'Software of the Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        'Software of the Siemens P4'
_computing_molecular_graphics    'SHELXTL-NT V6.1'
_computing_publication_material  'SHELXTL-NT V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8876
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.445
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical Absorption Corrections'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             842
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0788P)²+0.5115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                5954
_reflns_number_total             7826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813720j.txt
_cod_data_source_block           5
_cod_database_code               7000520
#BEGIN Tags that were not found in dictionaries:
_diffrn_measured_fraction        0.983
#END Tags that were not found in dictionaries
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 0.32193(6) 0.35087(5) 0.25109(4) 0.02357(14) Uani 1 1 d . . .
I1 I 0.12373(3) 0.38851(3) 0.30881(2) 0.03313(10) Uani 1 1 d . . .
I2 I 0.27723(5) 0.39853(3) 0.08363(2) 0.05364(14) Uani 1 1 d . . .
P1 P 0.51011(12) 0.53294(9) 0.32775(8) 0.0204(2) Uani 1 1 d . . .
P2 P 0.42150(12) 0.29408(9) 0.37427(8) 0.0204(2) Uani 1 1 d . . .
O1 O 0.1942(4) 0.1728(3) 0.1829(3) 0.0359(8) Uani 1 1 d . . .
N1 N -0.0108(5) -0.0096(4) 0.1266(4) 0.0506(12) Uani 1 1 d . . .
C3 C 0.0607(6) 0.1116(5) 0.1533(5) 0.0476(14) Uani 1 1 d . . .
H3A H 0.0074 0.1538 0.1497 0.071 Uiso 1 1 calc R . .
C4 C -0.1656(8) -0.0777(8) 0.0995(9) 0.108(4) Uani 1 1 d . . .
H4A H -0.2089 -0.1412 0.0380 0.162 Uiso 1 1 calc R . .
H4B H -0.2056 -0.0223 0.0916 0.162 Uiso 1 1 calc R . .
H4C H -0.1861 -0.1152 0.1507 0.162 Uiso 1 1 calc R . .
C5 C 0.0668(8) -0.0791(6) 0.1312(6) 0.066(2) Uani 1 1 d . . .
H5A H 0.0027 -0.1607 0.0857 0.099 Uiso 1 1 calc R . .
H5B H 0.1000 -0.0860 0.1975 0.099 Uiso 1 1 calc R . .
H5C H 0.1494 -0.0372 0.1136 0.099 Uiso 1 1 calc R . .
C1 C 0.5689(4) 0.5494(4) 0.4619(3) 0.0192(8) Uani 1 1 d D . .
C2 C 0.5235(5) 0.4231(4) 0.4871(3) 0.0201(8) Uani 1 1 d . . .
C11 C 0.6727(5) 0.5561(4) 0.3045(3) 0.0255(9) Uani 1 1 d . . .
C12 C 0.6836(6) 0.5818(5) 0.2167(4) 0.0374(11) Uani 1 1 d . . .
H12A H 0.6092 0.5884 0.1711 0.056 Uiso 1 1 calc R . .
C13 C 0.8053(7) 0.5974(6) 0.1974(4) 0.0491(14) Uani 1 1 d . . .
H13A H 0.8138 0.6165 0.1392 0.074 Uiso 1 1 calc R . .
C14 C 0.9123(6) 0.5852(6) 0.2621(5) 0.0464(14) Uani 1 1 d . . .
H14A H 0.9930 0.5946 0.2475 0.070 Uiso 1 1 calc R . .
C15 C 0.9031(5) 0.5591(5) 0.3488(4) 0.0370(11) Uani 1 1 d . . .
H15A H 0.9767 0.5502 0.3931 0.055 Uiso 1 1 calc R . .
C16 C 0.7835(5) 0.5462(4) 0.3696(4) 0.0287(9) Uani 1 1 d . . .
H16A H 0.7779 0.5304 0.4292 0.043 Uiso 1 1 calc R . .
C21 C 0.5045(5) 0.6751(4) 0.3155(3) 0.0259(9) Uani 1 1 d . . .
C22 C 0.3725(6) 0.6740(5) 0.2744(4) 0.0397(12) Uani 1 1 d . . .
H22A H 0.2848 0.6000 0.2528 0.060 Uiso 1 1 calc R . .
C23 C 0.3721(7) 0.7832(6) 0.2657(5) 0.0505(15) Uani 1 1 d . . .
H23A H 0.2835 0.7831 0.2396 0.076 Uiso 1 1 calc R . .
C24 C 0.5000(7) 0.8913(5) 0.2949(5) 0.0468(14) Uani 1 1 d . . .
H24A H 0.4985 0.9644 0.2880 0.070 Uiso 1 1 calc R . .
C25 C 0.6291(7) 0.8925(5) 0.3341(4) 0.0442(13) Uani 1 1 d . . .
H25A H 0.7162 0.9667 0.3543 0.066 Uiso 1 1 calc R . .
C26 C 0.6326(6) 0.7851(4) 0.3441(4) 0.0367(11) Uani 1 1 d . . .
H26A H 0.7221 0.7867 0.3705 0.055 Uiso 1 1 calc R . .
C31 C 0.5554(5) 0.2598(4) 0.3503(3) 0.0256(9) Uani 1 1 d . . .
C32 C 0.6782(6) 0.2734(4) 0.4236(4) 0.0357(11) Uani 1 1 d . . .
H32A H 0.6949 0.3013 0.4901 0.053 Uiso 1 1 calc R . .
C33 C 0.7760(6) 0.2460(5) 0.3992(5) 0.0441(13) Uani 1 1 d . . .
H33A H 0.8591 0.2561 0.4490 0.066 Uiso 1 1 calc R . .
C34 C 0.7502(6) 0.2036(5) 0.3009(5) 0.0502(16) Uani 1 1 d . . .
H34A H 0.8163 0.1850 0.2843 0.075 Uiso 1 1 calc R . .
C35 C 0.6298(7) 0.1886(5) 0.2283(5) 0.0490(15) Uani 1 1 d . . .
H35A H 0.6130 0.1594 0.1620 0.073 Uiso 1 1 calc R . .
C36 C 0.5318(6) 0.2165(5) 0.2520(4) 0.0362(11) Uani 1 1 d . . .
H36A H 0.4491 0.2061 0.2016 0.054 Uiso 1 1 calc R . .
C41 C 0.3044(5) 0.1541(4) 0.3986(3) 0.0260(9) Uani 1 1 d . . .
C42 C 0.3439(6) 0.0633(5) 0.4123(4) 0.0389(12) Uani 1 1 d . . .
H42A H 0.4361 0.0773 0.4159 0.058 Uiso 1 1 calc R . .
C43 C 0.2484(8) -0.0474(5) 0.4206(5) 0.0531(16) Uani 1 1 d . . .
H43A H 0.2760 -0.1079 0.4299 0.080 Uiso 1 1 calc R . .
C44 C 0.1103(7) -0.0693(5) 0.4152(5) 0.0496(15) Uani 1 1 d . . .
H44A H 0.0444 -0.1448 0.4194 0.074 Uiso 1 1 calc R . .
C45 C 0.0730(6) 0.0211(5) 0.4035(4) 0.0441(13) Uani 1 1 d . . .
H45A H -0.0187 0.0075 0.4008 0.066 Uiso 1 1 calc R . .
C46 C 0.1692(5) 0.1329(5) 0.3957(4) 0.0343(10) Uani 1 1 d . . .
H46A H 0.1423 0.1942 0.3884 0.051 Uiso 1 1 calc R . .
O2 O 0.3138(12) 0.9324(9) 0.0264(10) 0.175(5) Uani 1 1 d . . .
N2 N 0.3351(10) 0.7613(7) 0.0082(5) 0.081(2) Uani 1 1 d . . .
C6 C 0.3884(15) 0.8832(11) 0.0377(8) 0.109(4) Uani 1 1 d . . .
H6A H 0.4893 0.9333 0.0689 0.163 Uiso 1 1 calc R . .
C7 C 0.4336(13) 0.7182(11) 0.0144(11) 0.125(4) Uani 1 1 d . . .
H7A H 0.4032 0.6605 -0.0479 0.188 Uiso 1 1 calc R . .
H7B H 0.4374 0.6772 0.0660 0.188 Uiso 1 1 calc R . .
H7C H 0.5287 0.7868 0.0294 0.188 Uiso 1 1 calc R . .
C8 C 0.1850(13) 0.6755(15) -0.0265(9) 0.139(5) Uani 1 1 d . . .
H8A H 0.1566 0.6182 -0.0885 0.209 Uiso 1 1 calc R . .
H8B H 0.1296 0.7190 -0.0362 0.209 Uiso 1 1 calc R . .
H8C H 0.1662 0.6307 0.0214 0.209 Uiso 1 1 calc R . .
H1 H 0.670(3) 0.612(4) 0.498(4) 0.050 Uiso 1 1 d D . .
H2 H 0.608(7) 0.424(6) 0.534(4) 0.050 Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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'
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 P1 163.79(12) . . ?
O1 Co1 P2 86.27(11) . . ?
P1 Co1 P2 84.94(5) . . ?
O1 Co1 I2 89.91(10) . . ?
P1 Co1 I2 92.73(4) . . ?
P2 Co1 I2 156.45(4) . . ?
O1 Co1 I1 96.69(11) . . ?
P1 Co1 I1 98.38(4) . . ?
P2 Co1 I1 101.42(4) . . ?
I2 Co1 I1 102.11(2) . . ?
C11 P1 C21 102.3(2) . . ?
C11 P1 C1 102.50(19) . . ?
C21 P1 C1 104.63(19) . . ?
C11 P1 Co1 114.56(14) . . ?
C21 P1 Co1 122.41(16) . . ?
C1 P1 Co1 108.31(13) . . ?
C31 P2 C41 103.3(2) . . ?
C31 P2 C2 105.4(2) . . ?
C41 P2 C2 110.21(19) . . ?
C31 P2 Co1 109.24(15) . . ?
C41 P2 Co1 117.96(16) . . ?
C2 P2 Co1 109.86(14) . . ?
C3 O1 Co1 129.0(4) . . ?
C3 N1 C4 122.0(6) . . ?
C3 N1 C5 120.3(5) . . ?
C4 N1 C5 117.6(6) . . ?
O1 C3 N1 123.6(6) . . ?
O1 C3 H3A 118.2 . . ?
N1 C3 H3A 118.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C1 C2 90.5(3) 2_666 . ?
C2 C1 P1 115.8(3) 2_666 . ?
C2 C1 P1 113.3(3) . . ?
C2 C1 H1 108(4) 2_666 . ?
C2 C1 H1 115(4) . . ?
P1 C1 H1 112(4) . . ?
C1 C2 C1 89.5(3) 2_666 . ?
C1 C2 P2 115.8(3) 2_666 . ?
C1 C2 P2 110.9(3) . . ?
C1 C2 H2 113(4) 2_666 . ?
C1 C2 H2 110(4) . . ?
P2 C2 H2 115(4) . . ?
C16 C11 C12 118.7(4) . . ?
C16 C11 P1 122.1(3) . . ?
C12 C11 P1 119.1(4) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C16 119.1(5) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C11 C16 C15 121.3(4) . . ?
C11 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 P1 119.9(4) . . ?
C22 C21 P1 120.9(4) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 120.2(5) . . ?
C25 C26 H26A 119.9 . . ?
C21 C26 H26A 119.9 . . ?
C32 C31 C36 118.7(4) . . ?
C32 C31 P2 124.0(4) . . ?
C36 C31 P2 117.3(4) . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 119.6(5) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 120.2(6) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 120.4(5) . . ?
C35 C36 H36A 119.8 . . ?
C31 C36 H36A 119.8 . . ?
C46 C41 C42 118.9(4) . . ?
C46 C41 P2 119.8(4) . . ?
C42 C41 P2 121.1(4) . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C42 C43 C44 120.1(5) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C45 C44 C43 119.1(5) . . ?
C45 C44 H44A 120.5 . . ?
C43 C44 H44A 120.5 . . ?
C44 C45 C46 120.9(5) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C41 C46 C45 120.4(5) . . ?
C41 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C6 N2 C7 117.5(10) . . ?
C6 N2 C8 123.3(11) . . ?
C7 N2 C8 119.3(9) . . ?
O2 C6 N2 123.6(13) . . ?
O2 C6 H6A 118.2 . . ?
N2 C6 H6A 118.2 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.985(3) . ?
Co1 P1 2.1859(12) . ?
Co1 P2 2.1992(12) . ?
Co1 I2 2.5746(8) . ?
Co1 I1 2.7614(8) . ?
P1 C11 1.836(4) . ?
P1 C21 1.837(4) . ?
P1 C1 1.856(4) . ?
P2 C31 1.820(4) . ?
P2 C41 1.834(4) . ?
P2 C2 1.839(4) . ?
O1 C3 1.238(7) . ?
N1 C3 1.318(7) . ?
N1 C4 1.444(9) . ?
N1 C5 1.453(8) . ?
C3 H3A 0.9400 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C1 C2 1.556(5) 2_666 ?
C1 C2 1.571(5) . ?
C1 H1 0.98(5) . ?
C2 C1 1.556(5) 2_666 ?
C2 H2 0.98(6) . ?
C11 C16 1.382(7) . ?
C11 C12 1.401(6) . ?
C12 C13 1.394(7) . ?
C12 H12A 0.9400 . ?
C13 C14 1.364(9) . ?
C13 H13A 0.9400 . ?
C14 C15 1.384(8) . ?
C14 H14A 0.9400 . ?
C15 C16 1.391(6) . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C21 C26 1.389(7) . ?
C21 C22 1.398(7) . ?
C22 C23 1.390(7) . ?
C22 H22A 0.9400 . ?
C23 C24 1.375(9) . ?
C23 H23A 0.9400 . ?
C24 C25 1.365(9) . ?
C24 H24A 0.9400 . ?
C25 C26 1.386(7) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C31 C32 1.394(7) . ?
C31 C36 1.396(6) . ?
C32 C33 1.389(7) . ?
C32 H32A 0.9400 . ?
C33 C34 1.388(9) . ?
C33 H33A 0.9400 . ?
C34 C35 1.365(9) . ?
C34 H34A 0.9400 . ?
C35 C36 1.389(7) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C41 C46 1.386(7) . ?
C41 C42 1.397(7) . ?
C42 C43 1.385(7) . ?
C42 H42A 0.9400 . ?
C43 C44 1.404(9) . ?
C43 H43A 0.9400 . ?
C44 C45 1.372(8) . ?
C44 H44A 0.9400 . ?
C45 C46 1.395(7) . ?
C45 H45A 0.9400 . ?
C46 H46A 0.9400 . ?
O2 C6 1.209(14) . ?
N2 C6 1.341(13) . ?
N2 C7 1.391(13) . ?
N2 C8 1.421(14) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 P1 C11 25.4(4) . . . . ?
P2 Co1 P1 C11 82.79(16) . . . . ?
I2 Co1 P1 C11 -73.72(16) . . . . ?
I1 Co1 P1 C11 -176.38(16) . . . . ?
O1 Co1 P1 C21 150.0(4) . . . . ?
P2 Co1 P1 C21 -152.60(16) . . . . ?
I2 Co1 P1 C21 50.89(16) . . . . ?
I1 Co1 P1 C21 -51.77(16) . . . . ?
O1 Co1 P1 C1 -88.3(4) . . . . ?
P2 Co1 P1 C1 -30.91(14) . . . . ?
I2 Co1 P1 C1 172.59(14) . . . . ?
I1 Co1 P1 C1 69.92(14) . . . . ?
O1 Co1 P2 C31 82.45(19) . . . . ?
P1 Co1 P2 C31 -83.92(16) . . . . ?
I2 Co1 P2 C31 1.3(2) . . . . ?
I1 Co1 P2 C31 178.53(15) . . . . ?
O1 Co1 P2 C41 -35.00(19) . . . . ?
P1 Co1 P2 C41 158.63(17) . . . . ?
I2 Co1 P2 C41 -116.15(18) . . . . ?
I1 Co1 P2 C41 61.08(16) . . . . ?
O1 Co1 P2 C2 -162.42(18) . . . . ?
P1 Co1 P2 C2 31.21(14) . . . . ?
I2 Co1 P2 C2 116.43(16) . . . . ?
I1 Co1 P2 C2 -66.34(14) . . . . ?
P1 Co1 O1 C3 176.0(4) . . . . ?
P2 Co1 O1 C3 118.8(5) . . . . ?
I2 Co1 O1 C3 -84.5(5) . . . . ?
I1 Co1 O1 C3 17.7(5) . . . . ?
Co1 O1 C3 N1 -166.0(5) . . . . ?
C4 N1 C3 O1 175.3(8) . . . . ?
C5 N1 C3 O1 0.2(10) . . . . ?
C11 P1 C1 C2 161.0(3) . . . 2_666 ?
C21 P1 C1 C2 54.5(3) . . . 2_666 ?
Co1 P1 C1 C2 -77.6(3) . . . 2_666 ?
C11 P1 C1 C2 -96.5(3) . . . . ?
C21 P1 C1 C2 157.0(3) . . . . ?
Co1 P1 C1 C2 25.0(3) . . . . ?
C2 C1 C2 C1 0.0 2_666 . . 2_666 ?
P1 C1 C2 C1 -118.5(3) . . . 2_666 ?
C2 C1 C2 P2 117.6(3) 2_666 . . . ?
P1 C1 C2 P2 -0.9(4) . . . . ?
C31 P2 C2 C1 -165.9(3) . . . 2_666 ?
C41 P2 C2 C1 -55.1(4) . . . 2_666 ?
Co1 P2 C2 C1 76.5(3) . . . 2_666 ?
C31 P2 C2 C1 94.0(3) . . . . ?
C41 P2 C2 C1 -155.2(3) . . . . ?
Co1 P2 C2 C1 -23.6(3) . . . . ?
C21 P1 C11 C16 126.2(4) . . . . ?
C1 P1 C11 C16 17.9(4) . . . . ?
Co1 P1 C11 C16 -99.2(4) . . . . ?
C21 P1 C11 C12 -55.5(4) . . . . ?
C1 P1 C11 C12 -163.7(4) . . . . ?
Co1 P1 C11 C12 79.2(4) . . . . ?
C16 C11 C12 C13 -0.4(7) . . . . ?
P1 C11 C12 C13 -178.9(4) . . . . ?
C11 C12 C13 C14 1.5(9) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C12 C11 C16 C15 -1.1(7) . . . . ?
P1 C11 C16 C15 177.3(4) . . . . ?
C14 C15 C16 C11 1.5(8) . . . . ?
C11 P1 C21 C26 -33.5(4) . . . . ?
C1 P1 C21 C26 73.1(4) . . . . ?
Co1 P1 C21 C26 -163.5(3) . . . . ?
C11 P1 C21 C22 144.2(4) . . . . ?
C1 P1 C21 C22 -109.2(4) . . . . ?
Co1 P1 C21 C22 14.2(5) . . . . ?
C26 C21 C22 C23 -1.9(8) . . . . ?
P1 C21 C22 C23 -179.7(5) . . . . ?
C21 C22 C23 C24 1.6(10) . . . . ?
C22 C23 C24 C25 -0.8(10) . . . . ?
C23 C24 C25 C26 0.4(9) . . . . ?
C24 C25 C26 C21 -0.7(9) . . . . ?
C22 C21 C26 C25 1.5(8) . . . . ?
P1 C21 C26 C25 179.3(4) . . . . ?
C41 P2 C31 C32 -82.8(4) . . . . ?
C2 P2 C31 C32 32.9(4) . . . . ?
Co1 P2 C31 C32 150.9(4) . . . . ?
C41 P2 C31 C36 96.7(4) . . . . ?
C2 P2 C31 C36 -147.6(4) . . . . ?
Co1 P2 C31 C36 -29.6(4) . . . . ?
C36 C31 C32 C33 0.9(7) . . . . ?
P2 C31 C32 C33 -179.6(4) . . . . ?
C31 C32 C33 C34 -0.6(8) . . . . ?
C32 C33 C34 C35 0.0(8) . . . . ?
C33 C34 C35 C36 0.4(9) . . . . ?
C34 C35 C36 C31 -0.1(8) . . . . ?
C32 C31 C36 C35 -0.6(7) . . . . ?
P2 C31 C36 C35 179.9(4) . . . . ?
C31 P2 C41 C46 -163.8(4) . . . . ?
C2 P2 C41 C46 84.1(4) . . . . ?
Co1 P2 C41 C46 -43.2(4) . . . . ?
C31 P2 C41 C42 11.0(5) . . . . ?
C2 P2 C41 C42 -101.1(4) . . . . ?
Co1 P2 C41 C42 131.6(4) . . . . ?
C46 C41 C42 C43 1.5(8) . . . . ?
P2 C41 C42 C43 -173.4(5) . . . . ?
C41 C42 C43 C44 0.1(9) . . . . ?
C42 C43 C44 C45 -1.3(10) . . . . ?
C43 C44 C45 C46 0.9(10) . . . . ?
C42 C41 C46 C45 -1.8(8) . . . . ?
P2 C41 C46 C45 173.1(4) . . . . ?
C44 C45 C46 C41 0.6(9) . . . . ?
C7 N2 C6 O2 171.9(13) . . . . ?
C8 N2 C6 O2 -9.4(18) . . . . ?
