#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000523.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_7000523
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         'C52 H44 Co2 I4 O4 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H48 Cl4 Co2 I4 O4 P4'
_chemical_formula_weight         1652.112
_chemical_name_common            (Co2I4(dppcbO4))
_chemical_name_systematic        '[Co2I4(dppcbO4)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.5027(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4421(2)
_cell_length_b                   20.1430(2)
_cell_length_c                   21.5066(3)
_cell_measurement_reflns_used    70821
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     6130.77(14)
_computing_cell_refinement       'Denzo and Scalepack'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepack'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi- and 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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37797
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Otwinowski et al, 1997'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+4.8538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                9466
_reflns_number_total             12170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813720j.txt
_cod_data_source_block           7c
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7000523
#BEGIN Tags that were not found in dictionaries:
_diffrn_measured_fraction        0.982
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.65186(4) 0.32157(3) -0.02206(2) 0.03129(13) Uani 1 1 d . . .
Co2 Co 0.14679(4) 0.20636(3) -0.14509(3) 0.03551(14) Uani 1 1 d . . .
I1 I 0.57278(2) 0.418256(15) 0.024995(16) 0.05164(10) Uani 1 1 d . . .
I2 I 0.83159(2) 0.316695(17) 0.003480(16) 0.05206(10) Uani 1 1 d . . .
I3 I 0.22219(2) 0.118497(16) -0.206986(17) 0.05712(11) Uani 1 1 d . . .
I4 I -0.03012(2) 0.200784(19) -0.147358(17) 0.05600(11) Uani 1 1 d . . .
P1 P 0.53827(7) 0.31771(5) -0.17530(4) 0.0285(2) Uani 1 1 d . . .
P2 P 0.52122(7) 0.19551(4) -0.05505(4) 0.0268(2) Uani 1 1 d . . .
P3 P 0.28461(7) 0.27281(5) -0.02716(5) 0.0294(2) Uani 1 1 d . . .
P4 P 0.24411(7) 0.34935(5) -0.18364(5) 0.0300(2) Uani 1 1 d . . .
O1 O 0.6104(2) 0.31920(13) -0.11477(12) 0.0345(6) Uani 1 1 d . . .
O2 O 0.58411(19) 0.24019(12) -0.00799(12) 0.0314(6) Uani 1 1 d . . .
O3 O 0.2221(2) 0.21680(13) -0.05802(13) 0.0354(6) Uani 1 1 d . . .
O4 O 0.1795(2) 0.29275(14) -0.17670(15) 0.0421(7) Uani 1 1 d . . .
C1 C 0.4253(3) 0.28653(19) -0.16166(18) 0.0293(8) Uani 1 1 d . . .
C2 C 0.4212(3) 0.23863(18) -0.10400(17) 0.0270(7) Uani 1 1 d . . .
C3 C 0.3773(3) 0.29546(18) -0.07003(17) 0.0262(7) Uani 1 1 d D . .
C4 C 0.3622(3) 0.33795(19) -0.13396(17) 0.0268(8) Uani 1 1 d . . .
C11 C 0.5244(3) 0.4006(2) -0.2068(2) 0.0362(9) Uani 1 1 d . . .
C12 C 0.5265(4) 0.4142(3) -0.2701(2) 0.0534(12) Uani 1 1 d . . .
H12A H 0.5291 0.3793 -0.2987 0.064 Uiso 1 1 calc R . .
C13 C 0.5248(5) 0.4795(3) -0.2906(3) 0.0708(17) Uani 1 1 d . . .
H13A H 0.5260 0.4886 -0.3333 0.085 Uiso 1 1 calc R . .
C14 C 0.5212(4) 0.5310(3) -0.2491(3) 0.0744(18) Uani 1 1 d . . .
H14A H 0.5212 0.5752 -0.2632 0.089 Uiso 1 1 calc R . .
C15 C 0.5179(4) 0.5178(2) -0.1874(3) 0.0635(15) Uani 1 1 d . . .
H15A H 0.5131 0.5530 -0.1595 0.076 Uiso 1 1 calc R . .
C16 C 0.5214(3) 0.4530(2) -0.1653(2) 0.0459(11) Uani 1 1 d . . .
H16A H 0.5218 0.4446 -0.1222 0.055 Uiso 1 1 calc R . .
C21 C 0.5751(3) 0.26632(19) -0.23377(17) 0.0302(8) Uani 1 1 d . . .
C22 C 0.5129(3) 0.2481(2) -0.28965(19) 0.0435(10) Uani 1 1 d . . .
H22A H 0.4484 0.2589 -0.2957 0.052 Uiso 1 1 calc R . .
C23 C 0.5476(4) 0.2137(3) -0.3362(2) 0.0509(12) Uani 1 1 d . . .
H23A H 0.5059 0.2006 -0.3735 0.061 Uiso 1 1 calc R . .
C24 C 0.6409(4) 0.1988(2) -0.3285(2) 0.0523(12) Uani 1 1 d . . .
H24A H 0.6635 0.1769 -0.3611 0.063 Uiso 1 1 calc R . .
C25 C 0.7030(3) 0.2156(2) -0.2727(2) 0.0494(11) Uani 1 1 d . . .
H25A H 0.7671 0.2038 -0.2669 0.059 Uiso 1 1 calc R . .
C26 C 0.6698(3) 0.2498(2) -0.2256(2) 0.0364(9) Uani 1 1 d . . .
H26A H 0.7118 0.2618 -0.1880 0.044 Uiso 1 1 calc R . .
C31 C 0.4732(3) 0.13224(18) -0.01200(19) 0.0328(8) Uani 1 1 d . . .
C32 C 0.3998(3) 0.0908(2) -0.0409(2) 0.0431(10) Uani 1 1 d . . .
H32A H 0.3694 0.0981 -0.0832 0.052 Uiso 1 1 calc R . .
C33 C 0.3719(4) 0.0387(2) -0.0065(3) 0.0546(13) Uani 1 1 d . . .
H33A H 0.3228 0.0104 -0.0258 0.066 Uiso 1 1 calc R . .
C34 C 0.4159(4) 0.0284(2) 0.0554(3) 0.0589(14) Uani 1 1 d . . .
H34A H 0.3962 -0.0069 0.0782 0.071 Uiso 1 1 calc R . .
C35 C 0.4874(4) 0.0684(3) 0.0842(2) 0.0544(13) Uani 1 1 d . . .
H35A H 0.5170 0.0602 0.1265 0.065 Uiso 1 1 calc R . .
C36 C 0.5175(3) 0.1216(2) 0.0512(2) 0.0416(10) Uani 1 1 d . . .
H36A H 0.5665 0.1497 0.0712 0.050 Uiso 1 1 calc R . .
C41 C 0.5855(3) 0.15299(18) -0.10646(18) 0.0288(8) Uani 1 1 d . . .
C42 C 0.5402(3) 0.1200(2) -0.1608(2) 0.0395(9) Uani 1 1 d . . .
H42A H 0.4743 0.1230 -0.1741 0.047 Uiso 1 1 calc R . .
C43 C 0.5923(4) 0.0831(2) -0.1946(2) 0.0522(12) Uani 1 1 d . . .
H43A H 0.5616 0.0610 -0.2315 0.063 Uiso 1 1 calc R . .
C44 C 0.6878(4) 0.0776(3) -0.1759(3) 0.0573(13) Uani 1 1 d . . .
H44A H 0.7223 0.0513 -0.1994 0.069 Uiso 1 1 calc R . .
C45 C 0.7344(3) 0.1110(2) -0.1218(2) 0.0499(12) Uani 1 1 d . . .
H45A H 0.8003 0.1077 -0.1088 0.060 Uiso 1 1 calc R . .
C46 C 0.6830(3) 0.1485(2) -0.0880(2) 0.0368(9) Uani 1 1 d . . .
H46A H 0.7140 0.1716 -0.0518 0.044 Uiso 1 1 calc R . .
C51 C 0.3413(3) 0.2478(2) 0.05149(19) 0.0358(9) Uani 1 1 d . . .
C52 C 0.3073(4) 0.1919(2) 0.0773(2) 0.0503(12) Uani 1 1 d . . .
H52A H 0.2593 0.1660 0.0528 0.060 Uiso 1 1 calc R . .
C53 C 0.3449(5) 0.1747(3) 0.1396(3) 0.0647(15) Uani 1 1 d . . .
H53A H 0.3228 0.1366 0.1573 0.078 Uiso 1 1 calc R . .
C54 C 0.4136(5) 0.2126(3) 0.1754(2) 0.0702(17) Uani 1 1 d . . .
H54A H 0.4373 0.2010 0.2179 0.084 Uiso 1 1 calc R . .
C55 C 0.4476(5) 0.2660(3) 0.1510(2) 0.0700(17) Uani 1 1 d . . .
H55A H 0.4960 0.2910 0.1761 0.084 Uiso 1 1 calc R . .
C56 C 0.4117(4) 0.2851(3) 0.0883(2) 0.0554(13) Uani 1 1 d . . .
H56A H 0.4353 0.3230 0.0714 0.066 Uiso 1 1 calc R . .
C61 C 0.2201(3) 0.3469(2) -0.01848(18) 0.0332(8) Uani 1 1 d . . .
C62 C 0.2651(3) 0.4083(2) -0.0093(2) 0.0390(9) Uani 1 1 d . . .
H62A H 0.3299 0.4117 -0.0098 0.047 Uiso 1 1 calc R . .
C63 C 0.2147(3) 0.4643(2) 0.0004(2) 0.0455(11) Uani 1 1 d . . .
H63A H 0.2453 0.5056 0.0072 0.055 Uiso 1 1 calc R . .
C64 C 0.1207(4) 0.4593(2) 0.0001(3) 0.0554(13) Uani 1 1 d . . .
H64A H 0.0860 0.4977 0.0051 0.066 Uiso 1 1 calc R . .
C65 C 0.0757(4) 0.3985(3) -0.0074(3) 0.0613(14) Uani 1 1 d . . .
H65A H 0.0113 0.3955 -0.0055 0.074 Uiso 1 1 calc R . .
C66 C 0.1248(3) 0.3419(2) -0.0178(2) 0.0449(10) Uani 1 1 d . . .
H66A H 0.0938 0.3007 -0.0242 0.054 Uiso 1 1 calc R . .
C71 C 0.2596(3) 0.3539(2) -0.26419(19) 0.0404(10) Uani 1 1 d . . .
C72 C 0.2435(4) 0.2963(3) -0.3007(2) 0.0537(13) Uani 1 1 d . . .
H72A H 0.2256 0.2569 -0.2830 0.064 Uiso 1 1 calc R . .
C73 C 0.2542(5) 0.2978(4) -0.3634(3) 0.077(2) Uani 1 1 d . . .
H73A H 0.2440 0.2591 -0.3882 0.092 Uiso 1 1 calc R . .
C74 C 0.2794(5) 0.3548(5) -0.3890(3) 0.090(2) Uani 1 1 d . . .
H74A H 0.2857 0.3552 -0.4316 0.109 Uiso 1 1 calc R . .
C75 C 0.2959(5) 0.4121(4) -0.3540(3) 0.080(2) Uani 1 1 d . . .
H75A H 0.3143 0.4510 -0.3724 0.096 Uiso 1 1 calc R . .
C76 C 0.2853(4) 0.4124(3) -0.2908(2) 0.0556(13) Uani 1 1 d . . .
H76A H 0.2954 0.4515 -0.2665 0.067 Uiso 1 1 calc R . .
C81 C 0.1939(3) 0.4266(2) -0.16640(19) 0.0351(9) Uani 1 1 d . . .
C82 C 0.2468(4) 0.4854(2) -0.1559(2) 0.0421(10) Uani 1 1 d . . .
H82A H 0.3124 0.4846 -0.1540 0.051 Uiso 1 1 calc R . .
C83 C 0.2013(4) 0.5444(2) -0.1483(2) 0.0565(13) Uani 1 1 d . . .
H83A H 0.2363 0.5840 -0.1408 0.068 Uiso 1 1 calc R . .
C84 C 0.1058(4) 0.5457(3) -0.1515(3) 0.0657(16) Uani 1 1 d . . .
H84A H 0.0756 0.5861 -0.1464 0.079 Uiso 1 1 calc R . .
C85 C 0.0539(4) 0.4883(3) -0.1620(3) 0.0665(15) Uani 1 1 d . . .
H85A H -0.0117 0.4896 -0.1644 0.080 Uiso 1 1 calc R . .
C86 C 0.0975(3) 0.4285(2) -0.1693(2) 0.0475(11) Uani 1 1 d . . .
H86A H 0.0617 0.3892 -0.1762 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.78702(16) 0.52624(12) -0.16580(9) 0.1021(6) Uani 1 1 d . . .
Cl2 Cl 0.8208(3) 0.39390(17) -0.2039(2) 0.198(2) Uani 1 1 d . . .
C5 C 0.7769(6) 0.4432(5) -0.1526(4) 0.112(3) Uani 1 1 d . . .
H5A H 0.8101 0.4331 -0.1093 0.134 Uiso 1 1 calc R . .
H5B H 0.7100 0.4325 -0.1554 0.134 Uiso 1 1 calc R . .
Cl3 Cl 0.1354(2) 0.0314(2) 0.0412(2) 0.206(2) Uani 1 1 d . . .
Cl4 Cl 0.0255(4) 0.1434(3) 0.0529(2) 0.233(2) Uani 1 1 d . . .
C6 C 0.0706(9) 0.0933(6) -0.0011(6) 0.165(6) Uani 1 1 d . . .
H6A H 0.0188 0.0744 -0.0326 0.199 Uiso 1 1 calc R . .
H6B H 0.1106 0.1198 -0.0235 0.199 Uiso 1 1 calc R . .
H1 H 0.393(4) 0.269(2) -0.198(2) 0.050 Uiso 1 1 d . . .
H2 H 0.373(4) 0.206(3) -0.118(2) 0.050 Uiso 1 1 d . . .
H3 H 0.430(2) 0.317(2) -0.0429(19) 0.050 Uiso 1 1 d D . .
H4 H 0.388(4) 0.379(3) -0.127(2) 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O2 Co1 O1 94.34(11) . . ?
O2 Co1 I2 116.91(8) . . ?
O1 Co1 I2 108.02(9) . . ?
O2 Co1 I1 107.35(9) . . ?
O1 Co1 I1 110.43(9) . . ?
I2 Co1 I1 117.33(2) . . ?
O4 Co2 O3 96.23(12) . . ?
O4 Co2 I4 110.05(9) . . ?
O3 Co2 I4 112.49(9) . . ?
O4 Co2 I3 105.89(10) . . ?
O3 Co2 I3 110.59(9) . . ?
I4 Co2 I3 118.96(3) . . ?
O1 P1 C21 111.72(17) . . ?
O1 P1 C11 108.37(18) . . ?
C21 P1 C11 107.38(19) . . ?
O1 P1 C1 110.89(17) . . ?
C21 P1 C1 108.30(18) . . ?
C11 P1 C1 110.12(18) . . ?
O2 P2 C31 108.62(17) . . ?
O2 P2 C41 112.35(17) . . ?
C31 P2 C41 106.21(18) . . ?
O2 P2 C2 113.72(16) . . ?
C31 P2 C2 107.01(18) . . ?
C41 P2 C2 108.54(17) . . ?
O3 P3 C61 112.99(18) . . ?
O3 P3 C51 108.89(18) . . ?
C61 P3 C51 106.54(19) . . ?
O3 P3 C3 113.42(17) . . ?
C61 P3 C3 107.05(18) . . ?
C51 P3 C3 107.60(18) . . ?
O4 P4 C81 110.79(19) . . ?
O4 P4 C71 109.6(2) . . ?
C81 P4 C71 106.8(2) . . ?
O4 P4 C4 111.75(17) . . ?
C81 P4 C4 110.89(18) . . ?
C71 P4 C4 106.77(19) . . ?
P1 O1 Co1 154.4(2) . . ?
P2 O2 Co1 130.10(16) . . ?
P3 O3 Co2 131.39(17) . . ?
P4 O4 Co2 155.2(2) . . ?
C4 C1 C2 89.4(3) . . ?
C4 C1 P1 116.0(3) . . ?
C2 C1 P1 120.6(3) . . ?
C4 C1 H1 111(3) . . ?
C2 C1 H1 111(3) . . ?
P1 C1 H1 108(3) . . ?
C3 C2 C1 90.1(3) . . ?
C3 C2 P2 115.3(2) . . ?
C1 C2 P2 126.4(3) . . ?
C3 C2 H2 109(3) . . ?
C1 C2 H2 108(3) . . ?
P2 C2 H2 107(3) . . ?
C2 C3 C4 89.3(3) . . ?
C2 C3 P3 117.4(3) . . ?
C4 C3 P3 125.5(2) . . ?
C2 C3 H3 106(3) . . ?
C4 C3 H3 104(3) . . ?
P3 C3 H3 112(3) . . ?
C1 C4 C3 89.1(3) . . ?
C1 C4 P4 113.7(3) . . ?
C3 C4 P4 121.3(3) . . ?
C1 C4 H4 114(3) . . ?
C3 C4 H4 112(3) . . ?
P4 C4 H4 107(3) . . ?
C16 C11 C12 119.2(4) . . ?
C16 C11 P1 118.6(3) . . ?
C12 C11 P1 121.9(4) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C15 C16 C11 119.9(5) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C26 C21 C22 119.7(4) . . ?
C26 C21 P1 118.3(3) . . ?
C22 C21 P1 121.7(3) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22A 120.4 . . ?
C21 C22 H22A 120.4 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
C21 C26 C25 120.2(4) . . ?
C21 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C32 C31 C36 120.1(4) . . ?
C32 C31 P2 122.2(3) . . ?
C36 C31 P2 117.5(3) . . ?
C33 C32 C31 119.4(5) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35A 119.8 . . ?
C36 C35 H35A 119.8 . . ?
C31 C36 C35 118.7(4) . . ?
C31 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C46 C41 C42 119.3(4) . . ?
C46 C41 P2 118.3(3) . . ?
C42 C41 P2 122.1(3) . . ?
C43 C42 C41 119.5(4) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C44 C43 C42 121.3(5) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C46 C45 C44 119.2(5) . . ?
C46 C45 H45A 120.4 . . ?
C44 C45 H45A 120.4 . . ?
C45 C46 C41 120.8(4) . . ?
C45 C46 H46A 119.6 . . ?
C41 C46 H46A 119.6 . . ?
C56 C51 C52 119.4(4) . . ?
C56 C51 P3 122.2(3) . . ?
C52 C51 P3 118.2(3) . . ?
C53 C52 C51 119.2(5) . . ?
C53 C52 H52A 120.4 . . ?
C51 C52 H52A 120.4 . . ?
C54 C53 C52 120.4(5) . . ?
C54 C53 H53A 119.8 . . ?
C52 C53 H53A 119.8 . . ?
C55 C54 C53 121.0(5) . . ?
C55 C54 H54A 119.5 . . ?
C53 C54 H54A 119.5 . . ?
C54 C55 C56 120.4(6) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C51 C56 C55 119.6(5) . . ?
C51 C56 H56A 120.2 . . ?
C55 C56 H56A 120.2 . . ?
C66 C61 C62 120.0(4) . . ?
C66 C61 P3 118.7(3) . . ?
C62 C61 P3 121.2(3) . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C63 C64 C65 120.8(4) . . ?
C63 C64 H64A 119.6 . . ?
C65 C64 H64A 119.6 . . ?
C64 C65 C66 120.3(5) . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
C65 C66 C61 119.0(4) . . ?
C65 C66 H66A 120.5 . . ?
C61 C66 H66A 120.5 . . ?
C76 C71 C72 120.0(5) . . ?
C76 C71 P4 122.4(4) . . ?
C72 C71 P4 117.6(4) . . ?
C73 C72 C71 119.4(6) . . ?
C73 C72 H72A 120.3 . . ?
C71 C72 H72A 120.3 . . ?
C74 C73 C72 120.2(6) . . ?
C74 C73 H73A 119.9 . . ?
C72 C73 H73A 119.9 . . ?
C73 C74 C75 121.5(6) . . ?
C73 C74 H74A 119.2 . . ?
C75 C74 H74A 119.2 . . ?
C74 C75 C76 119.6(7) . . ?
C74 C75 H75A 120.2 . . ?
C76 C75 H75A 120.2 . . ?
C71 C76 C75 119.1(6) . . ?
C71 C76 H76A 120.4 . . ?
C75 C76 H76A 120.4 . . ?
C86 C81 C82 119.7(4) . . ?
C86 C81 P4 117.5(3) . . ?
C82 C81 P4 122.5(3) . . ?
C83 C82 C81 119.2(5) . . ?
C83 C82 H82A 120.4 . . ?
C81 C82 H82A 120.4 . . ?
C84 C83 C82 120.5(5) . . ?
C84 C83 H83A 119.7 . . ?
C82 C83 H83A 119.7 . . ?
C83 C84 C85 120.3(5) . . ?
C83 C84 H84A 119.8 . . ?
C85 C84 H84A 119.8 . . ?
C84 C85 C86 120.5(5) . . ?
C84 C85 H85A 119.8 . . ?
C86 C85 H85A 119.8 . . ?
C81 C86 C85 119.8(5) . . ?
C81 C86 H86A 120.1 . . ?
C85 C86 H86A 120.1 . . ?
Cl2 C5 Cl1 114.2(5) . . ?
Cl2 C5 H5A 108.7 . . ?
Cl1 C5 H5A 108.7 . . ?
Cl2 C5 H5B 108.7 . . ?
Cl1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
Cl3 C6 Cl4 107.5(7) . . ?
Cl3 C6 H6A 110.2 . . ?
Cl4 C6 H6A 110.2 . . ?
Cl3 C6 H6B 110.2 . . ?
Cl4 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
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 O2 1.963(3) . ?
Co1 O1 1.965(3) . ?
Co1 I2 2.5456(8) . ?
Co1 I1 2.5657(7) . ?
Co2 O4 1.960(3) . ?
Co2 O3 1.980(3) . ?
Co2 I4 2.5481(8) . ?
Co2 I3 2.5823(8) . ?
P1 O1 1.497(3) . ?
P1 C21 1.789(4) . ?
P1 C11 1.798(4) . ?
P1 C1 1.826(4) . ?
P2 O2 1.514(3) . ?
P2 C31 1.794(4) . ?
P2 C41 1.796(4) . ?
P2 C2 1.828(4) . ?
P3 O3 1.513(3) . ?
P3 C61 1.788(4) . ?
P3 C51 1.798(4) . ?
P3 C3 1.828(4) . ?
P4 O4 1.499(3) . ?
P4 C81 1.786(4) . ?
P4 C71 1.793(4) . ?
P4 C4 1.837(4) . ?
C1 C4 1.573(5) . ?
C1 C2 1.582(5) . ?
C1 H1 0.90(5) . ?
C2 C3 1.559(5) . ?
C2 H2 0.96(5) . ?
C3 C4 1.597(5) . ?
C3 H3 0.97(4) . ?
C4 H4 0.90(5) . ?
C11 C16 1.389(7) . ?
C11 C12 1.394(6) . ?
C12 C13 1.384(8) . ?
C12 H12A 0.9400 . ?
C13 C14 1.377(10) . ?
C13 H13A 0.9400 . ?
C14 C15 1.363(9) . ?
C14 H14A 0.9400 . ?
C15 C16 1.386(7) . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C21 C26 1.385(6) . ?
C21 C22 1.399(6) . ?
C22 C23 1.390(7) . ?
C22 H22A 0.9400 . ?
C23 C24 1.358(7) . ?
C23 H23A 0.9400 . ?
C24 C25 1.389(7) . ?
C24 H24A 0.9400 . ?
C25 C26 1.388(6) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C31 C32 1.394(6) . ?
C31 C36 1.399(6) . ?
C32 C33 1.389(7) . ?
C32 H32A 0.9400 . ?
C33 C34 1.372(8) . ?
C33 H33A 0.9400 . ?
C34 C35 1.358(8) . ?
C34 H34A 0.9400 . ?
C35 C36 1.402(6) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C41 C46 1.387(6) . ?
C41 C42 1.389(6) . ?
C42 C43 1.366(7) . ?
C42 H42A 0.9400 . ?
C43 C44 1.362(8) . ?
C43 H43A 0.9400 . ?
C44 C45 1.395(8) . ?
C44 H44A 0.9400 . ?
C45 C46 1.366(6) . ?
C45 H45A 0.9400 . ?
C46 H46A 0.9400 . ?
C51 C56 1.380(6) . ?
C51 C52 1.388(7) . ?
C52 C53 1.386(7) . ?
C52 H52A 0.9400 . ?
C53 C54 1.363(9) . ?
C53 H53A 0.9400 . ?
C54 C55 1.332(9) . ?
C54 H54A 0.9400 . ?
C55 C56 1.398(7) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C61 C66 1.384(6) . ?
C61 C62 1.393(6) . ?
C62 C63 1.380(6) . ?
C62 H62A 0.9400 . ?
C63 C64 1.361(7) . ?
C63 H63A 0.9400 . ?
C64 C65 1.382(7) . ?
C64 H64A 0.9400 . ?
C65 C66 1.383(7) . ?
C65 H65A 0.9400 . ?
C66 H66A 0.9400 . ?
C71 C76 1.391(7) . ?
C71 C72 1.394(7) . ?
C72 C73 1.388(8) . ?
C72 H72A 0.9400 . ?
C73 C74 1.354(11) . ?
C73 H73A 0.9400 . ?
C74 C75 1.372(11) . ?
C74 H74A 0.9400 . ?
C75 C76 1.399(8) . ?
C75 H75A 0.9400 . ?
C76 H76A 0.9400 . ?
C81 C86 1.381(6) . ?
C81 C82 1.403(6) . ?
C82 C83 1.385(7) . ?
C82 H82A 0.9400 . ?
C83 C84 1.367(8) . ?
C83 H83A 0.9400 . ?
C84 C85 1.372(8) . ?
C84 H84A 0.9400 . ?
C85 C86 1.382(7) . ?
C85 H85A 0.9400 . ?
C86 H86A 0.9400 . ?
Cl1 C5 1.707(10) . ?
Cl2 C5 1.699(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
Cl3 C6 1.709(11) . ?
Cl4 C6 1.759(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 P1 O1 Co1 -142.9(4) . . . . ?
C11 P1 O1 Co1 99.0(4) . . . . ?
C1 P1 O1 Co1 -22.0(5) . . . . ?
O2 Co1 O1 P1 57.3(4) . . . . ?
I2 Co1 O1 P1 177.5(4) . . . . ?
I1 Co1 O1 P1 -53.0(4) . . . . ?
C31 P2 O2 Co1 -175.8(2) . . . . ?
C41 P2 O2 Co1 67.0(3) . . . . ?
C2 P2 O2 Co1 -56.8(3) . . . . ?
O1 Co1 O2 P2 -1.5(2) . . . . ?
I2 Co1 O2 P2 -114.2(2) . . . . ?
I1 Co1 O2 P2 111.5(2) . . . . ?
C61 P3 O3 Co2 67.0(3) . . . . ?
C51 P3 O3 Co2 -174.9(2) . . . . ?
C3 P3 O3 Co2 -55.1(3) . . . . ?
O4 Co2 O3 P3 -0.6(3) . . . . ?
I4 Co2 O3 P3 -115.3(2) . . . . ?
I3 Co2 O3 P3 109.0(2) . . . . ?
C81 P4 O4 Co2 -128.2(5) . . . . ?
C71 P4 O4 Co2 114.2(5) . . . . ?
C4 P4 O4 Co2 -4.0(6) . . . . ?
O3 Co2 O4 P4 39.8(5) . . . . ?
I4 Co2 O4 P4 156.5(5) . . . . ?
I3 Co2 O4 P4 -73.7(5) . . . . ?
O1 P1 C1 C4 80.2(3) . . . . ?
C21 P1 C1 C4 -156.9(3) . . . . ?
C11 P1 C1 C4 -39.8(3) . . . . ?
O1 P1 C1 C2 -25.8(3) . . . . ?
C21 P1 C1 C2 97.1(3) . . . . ?
C11 P1 C1 C2 -145.8(3) . . . . ?
C4 C1 C2 C3 -11.1(3) . . . . ?
P1 C1 C2 C3 109.2(3) . . . . ?
C4 C1 C2 P2 -133.2(3) . . . . ?
P1 C1 C2 P2 -13.0(5) . . . . ?
O2 P2 C2 C3 -35.3(3) . . . . ?
C31 P2 C2 C3 84.6(3) . . . . ?
C41 P2 C2 C3 -161.1(3) . . . . ?
O2 P2 C2 C1 75.2(3) . . . . ?
C31 P2 C2 C1 -164.8(3) . . . . ?
C41 P2 C2 C1 -50.6(4) . . . . ?
C1 C2 C3 C4 10.9(3) . . . . ?
P2 C2 C3 C4 141.9(3) . . . . ?
C1 C2 C3 P3 141.3(3) . . . . ?
P2 C2 C3 P3 -87.7(3) . . . . ?
O3 P3 C3 C2 -34.3(3) . . . . ?
C61 P3 C3 C2 -159.6(3) . . . . ?
C51 P3 C3 C2 86.2(3) . . . . ?
O3 P3 C3 C4 76.4(3) . . . . ?
C61 P3 C3 C4 -48.9(3) . . . . ?
C51 P3 C3 C4 -163.1(3) . . . . ?
C2 C1 C4 C3 10.8(3) . . . . ?
P1 C1 C4 C3 -113.4(3) . . . . ?
C2 C1 C4 P4 -113.2(3) . . . . ?
P1 C1 C4 P4 122.6(2) . . . . ?
C2 C3 C4 C1 -10.9(3) . . . . ?
P3 C3 C4 C1 -134.8(3) . . . . ?
C2 C3 C4 P4 106.5(3) . . . . ?
P3 C3 C4 P4 -17.4(4) . . . . ?
O4 P4 C4 C1 76.8(3) . . . . ?
C81 P4 C4 C1 -159.0(3) . . . . ?
C71 P4 C4 C1 -43.0(3) . . . . ?
O4 P4 C4 C3 -27.4(3) . . . . ?
C81 P4 C4 C3 96.8(3) . . . . ?
C71 P4 C4 C3 -147.2(3) . . . . ?
O1 P1 C11 C16 -41.9(4) . . . . ?
C21 P1 C11 C16 -162.7(3) . . . . ?
C1 P1 C11 C16 79.5(4) . . . . ?
O1 P1 C11 C12 131.3(4) . . . . ?
C21 P1 C11 C12 10.4(4) . . . . ?
C1 P1 C11 C12 -107.3(4) . . . . ?
C16 C11 C12 C13 -0.6(7) . . . . ?
P1 C11 C12 C13 -173.7(4) . . . . ?
C11 C12 C13 C14 0.2(9) . . . . ?
C12 C13 C14 C15 -1.1(10) . . . . ?
C13 C14 C15 C16 2.4(9) . . . . ?
C14 C15 C16 C11 -2.8(8) . . . . ?
C12 C11 C16 C15 1.8(7) . . . . ?
P1 C11 C16 C15 175.2(4) . . . . ?
O1 P1 C21 C26 -17.6(4) . . . . ?
C11 P1 C21 C26 101.1(3) . . . . ?
C1 P1 C21 C26 -140.0(3) . . . . ?
O1 P1 C21 C22 168.6(3) . . . . ?
C11 P1 C21 C22 -72.7(4) . . . . ?
C1 P1 C21 C22 46.2(4) . . . . ?
C26 C21 C22 C23 -0.2(6) . . . . ?
P1 C21 C22 C23 173.6(4) . . . . ?
C21 C22 C23 C24 -1.1(7) . . . . ?
C22 C23 C24 C25 2.3(8) . . . . ?
C23 C24 C25 C26 -2.2(7) . . . . ?
C22 C21 C26 C25 0.3(6) . . . . ?
P1 C21 C26 C25 -173.7(3) . . . . ?
C24 C25 C26 C21 0.9(7) . . . . ?
O2 P2 C31 C32 168.2(3) . . . . ?
C41 P2 C31 C32 -70.7(4) . . . . ?
C2 P2 C31 C32 45.0(4) . . . . ?
O2 P2 C31 C36 -17.2(4) . . . . ?
C41 P2 C31 C36 103.9(3) . . . . ?
C2 P2 C31 C36 -140.3(3) . . . . ?
C36 C31 C32 C33 -0.7(7) . . . . ?
P2 C31 C32 C33 173.8(4) . . . . ?
C31 C32 C33 C34 0.4(7) . . . . ?
C32 C33 C34 C35 -0.3(8) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C32 C31 C36 C35 0.9(6) . . . . ?
P2 C31 C36 C35 -173.9(4) . . . . ?
C34 C35 C36 C31 -0.8(7) . . . . ?
O2 P2 C41 C46 18.5(3) . . . . ?
C31 P2 C41 C46 -100.1(3) . . . . ?
C2 P2 C41 C46 145.1(3) . . . . ?
O2 P2 C41 C42 -167.1(3) . . . . ?
C31 P2 C41 C42 74.3(4) . . . . ?
C2 P2 C41 C42 -40.4(4) . . . . ?
C46 C41 C42 C43 0.8(6) . . . . ?
P2 C41 C42 C43 -173.6(3) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
C42 C43 C44 C45 -1.1(8) . . . . ?
C43 C44 C45 C46 0.5(7) . . . . ?
C44 C45 C46 C41 0.8(7) . . . . ?
C42 C41 C46 C45 -1.4(6) . . . . ?
P2 C41 C46 C45 173.2(3) . . . . ?
O3 P3 C51 C56 171.6(4) . . . . ?
C61 P3 C51 C56 -66.2(4) . . . . ?
C3 P3 C51 C56 48.3(4) . . . . ?
O3 P3 C51 C52 -13.7(4) . . . . ?
C61 P3 C51 C52 108.4(4) . . . . ?
C3 P3 C51 C52 -137.0(3) . . . . ?
C56 C51 C52 C53 -0.1(7) . . . . ?
P3 C51 C52 C53 -174.9(4) . . . . ?
C51 C52 C53 C54 0.8(9) . . . . ?
C52 C53 C54 C55 -1.6(10) . . . . ?
C53 C54 C55 C56 1.5(10) . . . . ?
C52 C51 C56 C55 0.0(8) . . . . ?
P3 C51 C56 C55 174.6(4) . . . . ?
C54 C55 C56 C51 -0.7(9) . . . . ?
O3 P3 C61 C66 22.7(4) . . . . ?
C51 P3 C61 C66 -96.8(4) . . . . ?
C3 P3 C61 C66 148.3(3) . . . . ?
O3 P3 C61 C62 -160.5(3) . . . . ?
C51 P3 C61 C62 79.9(4) . . . . ?
C3 P3 C61 C62 -35.0(4) . . . . ?
C66 C61 C62 C63 -0.1(7) . . . . ?
P3 C61 C62 C63 -176.8(3) . . . . ?
C61 C62 C63 C64 -0.9(7) . . . . ?
C62 C63 C64 C65 2.5(8) . . . . ?
C63 C64 C65 C66 -3.0(9) . . . . ?
C64 C65 C66 C61 2.0(8) . . . . ?
C62 C61 C66 C65 -0.4(7) . . . . ?
P3 C61 C66 C65 176.3(4) . . . . ?
O4 P4 C71 C76 156.1(4) . . . . ?
C81 P4 C71 C76 36.0(4) . . . . ?
C4 P4 C71 C76 -82.7(4) . . . . ?
O4 P4 C71 C72 -23.0(4) . . . . ?
C81 P4 C71 C72 -143.1(4) . . . . ?
C4 P4 C71 C72 98.2(4) . . . . ?
C76 C71 C72 C73 0.5(7) . . . . ?
P4 C71 C72 C73 179.7(4) . . . . ?
C71 C72 C73 C74 -0.5(9) . . . . ?
C72 C73 C74 C75 0.7(10) . . . . ?
C73 C74 C75 C76 -1.0(10) . . . . ?
C72 C71 C76 C75 -0.8(7) . . . . ?
P4 C71 C76 C75 -179.9(4) . . . . ?
C74 C75 C76 C71 1.0(9) . . . . ?
O4 P4 C81 C86 -19.8(4) . . . . ?
C71 P4 C81 C86 99.5(4) . . . . ?
C4 P4 C81 C86 -144.5(3) . . . . ?
O4 P4 C81 C82 165.9(3) . . . . ?
C71 P4 C81 C82 -74.8(4) . . . . ?
C4 P4 C81 C82 41.2(4) . . . . ?
C86 C81 C82 C83 0.3(6) . . . . ?
P4 C81 C82 C83 174.4(4) . . . . ?
C81 C82 C83 C84 -0.5(7) . . . . ?
C82 C83 C84 C85 0.3(9) . . . . ?
C83 C84 C85 C86 0.3(9) . . . . ?
C82 C81 C86 C85 0.3(7) . . . . ?
P4 C81 C86 C85 -174.1(4) . . . . ?
C84 C85 C86 C81 -0.6(9) . . . . ?
