#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102032.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_4102032
loop_
_publ_author_name
'Rakesh K. Sharma'
'T. V. RajanBabu'
_publ_section_title
;
 Asymmetric Hydrovinylation of Unactivated Linear 1,3-Dienes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3295
_journal_page_last               3297
_journal_paper_doi               10.1021/ja1004703
_journal_volume                  132
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C31 H32 Cl2 Co1 O2 P2'
_chemical_formula_sum            'C31 H32 Cl2 Co O2 P2'
_chemical_formula_weight         628.34
_chemical_name_common            'RajanBabu 1745'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-01-11T13:50:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.6380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2321(2)
_cell_length_b                   9.5331(1)
_cell_length_c                   18.4717(2)
_cell_measurement_reflns_used    7292
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     3033.20(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.541704E-1
_diffrn_orient_matrix_UB_12      -0.20895E-1
_diffrn_orient_matrix_UB_13      0.176554E-1
_diffrn_orient_matrix_UB_21      0.198103E-1
_diffrn_orient_matrix_UB_22      0.79023E-1
_diffrn_orient_matrix_UB_23      -0.299065E-1
_diffrn_orient_matrix_UB_31      -0.65949E-2
_diffrn_orient_matrix_UB_32      0.657441E-1
_diffrn_orient_matrix_UB_33      0.415582E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.047
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70698
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.21
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         13262
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0297P)²+1.3339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                11294
_reflns_number_total             13262
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja1004703_si_003.cif
_cod_data_source_block           RajanBabu1745
_cod_database_code               4102032
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Co1A Co 0.66689(2) 0.21497(4) 0.17767(2) 0.03128(9) Uani 1 1 d . . .
Cl1A Cl 0.61289(4) 0.29605(8) 0.27676(4) 0.03969(18) Uani 1 1 d . . .
Cl2A Cl 0.58420(5) 0.16887(11) 0.08683(4) 0.0530(2) Uani 1 1 d . . .
P1A P 0.75836(4) 0.37434(8) 0.12807(4) 0.03071(17) Uani 1 1 d . . .
O1A O 0.92410(11) 0.1035(2) 0.06557(11) 0.0399(5) Uani 1 1 d . . .
O2A O 0.82756(12) -0.0295(2) 0.01216(11) 0.0423(5) Uani 1 1 d . . .
P2A P 0.73412(4) 0.00582(7) 0.21213(4) 0.02988(17) Uani 1 1 d . . .
C1A C 0.82784(18) 0.2924(3) 0.06585(17) 0.0377(7) Uani 1 1 d . . .
H1A1 H 0.803 0.2809 0.0172 0.045 Uiso 1 1 calc R . .
H1A2 H 0.8738 0.3536 0.0611 0.045 Uiso 1 1 calc R . .
C2A C 0.85308(16) 0.1490(3) 0.09563(16) 0.0312(6) Uani 1 1 d . . .
H2A H 0.8594 0.1545 0.1495 0.037 Uiso 1 1 calc R . .
C3A C 0.79538(17) 0.0315(3) 0.07531(15) 0.0318(6) Uani 1 1 d . . .
H3A H 0.7446 0.0757 0.061 0.038 Uiso 1 1 calc R . .
C4A C 0.78072(17) -0.0769(3) 0.13427(15) 0.0331(7) Uani 1 1 d . . .
H4A1 H 0.8306 -0.1197 0.1505 0.04 Uiso 1 1 calc R . .
H4A2 H 0.7468 -0.1523 0.1144 0.04 Uiso 1 1 calc R . .
C5A C 0.90954(17) -0.0020(3) 0.01197(16) 0.0338(7) Uani 1 1 d . . .
C6A C 0.9274(2) 0.0507(4) -0.06262(17) 0.0506(9) Uani 1 1 d . . .
H6A1 H 0.9169 -0.0237 -0.0982 0.076 Uiso 1 1 calc R . .
H6A2 H 0.9823 0.0777 -0.064 0.076 Uiso 1 1 calc R . .
H6A3 H 0.8948 0.1323 -0.0742 0.076 Uiso 1 1 calc R . .
C7A C 0.9556(2) -0.1307(4) 0.0326(2) 0.0540(9) Uani 1 1 d . . .
H7A1 H 0.9463 -0.2041 -0.0038 0.081 Uiso 1 1 calc R . .
H7A2 H 0.9396 -0.1644 0.08 0.081 Uiso 1 1 calc R . .
H7A3 H 1.011 -0.1074 0.035 0.081 Uiso 1 1 calc R . .
C8A C 0.82197(15) 0.4584(3) 0.19589(16) 0.0311(6) Uani 1 1 d . . .
C9A C 0.87326(17) 0.5636(3) 0.17699(18) 0.0387(7) Uani 1 1 d . . .
H9A H 0.8759 0.5924 0.1279 0.046 Uiso 1 1 calc R . .
C10A C 0.92050(18) 0.6267(4) 0.2293(2) 0.0484(9) Uani 1 1 d . . .
H10A H 0.956 0.6978 0.216 0.058 Uiso 1 1 calc R . .
C11A C 0.91595(18) 0.5862(4) 0.3008(2) 0.0541(10) Uani 1 1 d . . .
H11A H 0.9472 0.6316 0.337 0.065 Uiso 1 1 calc R . .
C12A C 0.8660(2) 0.4797(4) 0.3199(2) 0.0512(9) Uani 1 1 d . . .
H12A H 0.8643 0.4502 0.369 0.061 Uiso 1 1 calc R . .
C13A C 0.81859(18) 0.4160(3) 0.26796(17) 0.0387(7) Uani 1 1 d . . .
H13A H 0.7839 0.3437 0.2813 0.046 Uiso 1 1 calc R . .
C14A C 0.71467(17) 0.5188(3) 0.07708(15) 0.0331(6) Uani 1 1 d . . .
C15A C 0.64672(17) 0.5761(3) 0.10336(17) 0.0397(7) Uani 1 1 d . . .
H15A H 0.6247 0.5375 0.1455 0.048 Uiso 1 1 calc R . .
C16A C 0.61099(18) 0.6883(4) 0.06896(19) 0.0496(9) Uani 1 1 d . . .
H16A H 0.5648 0.7271 0.0874 0.059 Uiso 1 1 calc R . .
C17A C 0.6430(2) 0.7436(4) 0.00743(19) 0.0541(9) Uani 1 1 d . . .
H17A H 0.6181 0.8196 -0.017 0.065 Uiso 1 1 calc R . .
C18A C 0.7108(2) 0.6894(4) -0.01881(17) 0.0522(9) Uani 1 1 d . . .
H18A H 0.7331 0.7299 -0.0603 0.063 Uiso 1 1 calc R . .
C19A C 0.74642(19) 0.5760(4) 0.01516(16) 0.0411(7) Uani 1 1 d . . .
H19A H 0.7924 0.5372 -0.0037 0.049 Uiso 1 1 calc R . .
C20A C 0.67090(17) -0.1295(3) 0.24742(16) 0.0330(7) Uani 1 1 d . . .
C21A C 0.70074(17) -0.2481(3) 0.28135(16) 0.0372(7) Uani 1 1 d . . .
H21A H 0.7553 -0.2586 0.2878 0.045 Uiso 1 1 calc R . .
C22B C 0.95898(18) -0.1952(3) 0.7730(2) 0.0464(8) Uani 1 1 d . B .
H22B H 1.0132 -0.1881 0.766 0.056 Uiso 1 1 calc R . .
C23A C 0.5720(2) -0.3362(4) 0.2957(2) 0.0540(10) Uani 1 1 d . . .
H23A H 0.538 -0.4076 0.3117 0.065 Uiso 1 1 calc R . .
C24A C 0.5421(2) -0.2187(4) 0.2627(2) 0.0625(11) Uani 1 1 d . . .
H24A H 0.4875 -0.2082 0.2568 0.075 Uiso 1 1 calc R . .
C25A C 0.59107(19) -0.1147(4) 0.2379(2) 0.0516(9) Uani 1 1 d . . .
H25A H 0.5701 -0.0339 0.2145 0.062 Uiso 1 1 calc R . .
C26A C 0.80916(17) 0.0266(3) 0.28291(16) 0.0325(7) Uani 1 1 d . . .
C27A C 0.78568(19) 0.0823(3) 0.34888(15) 0.0392(7) Uani 1 1 d . . .
H27A H 0.7328 0.1062 0.3553 0.047 Uiso 1 1 calc R . .
C28A C 0.8394(2) 0.1023(4) 0.40452(17) 0.0502(9) Uani 1 1 d . . .
H28A H 0.823 0.1401 0.4492 0.06 Uiso 1 1 calc R . .
C29A C 0.9164(2) 0.0686(4) 0.39674(18) 0.0563(10) Uani 1 1 d . . .
H29A H 0.9528 0.0837 0.4355 0.068 Uiso 1 1 calc R . .
C30A C 0.9401(2) 0.0125(4) 0.33170(19) 0.0555(10) Uani 1 1 d . . .
H30A H 0.9929 -0.0126 0.3261 0.067 Uiso 1 1 calc R . .
C31A C 0.88708(18) -0.0068(4) 0.27508(17) 0.0424(8) Uani 1 1 d . . .
H31A H 0.904 -0.0432 0.2303 0.051 Uiso 1 1 calc R . .
Co1B Co 0.83512(2) 0.24003(4) 0.68639(2) 0.03157(10) Uani 1 1 d . B .
Cl1B Cl 0.89575(4) 0.32642(8) 0.78410(4) 0.03843(18) Uani 1 1 d . . .
Cl2B Cl 0.90691(5) 0.18224(10) 0.59320(4) 0.0467(2) Uani 1 1 d . . .
P1B P 0.74274(5) 0.39646(9) 0.63270(5) 0.0466(2) Uani 1 1 d D . .
P2B P 0.76660(4) 0.03571(8) 0.72018(4) 0.03132(17) Uani 1 1 d . . .
O1B O 0.65033(16) 0.1281(3) 0.48493(12) 0.0634(7) Uani 1 1 d . A .
O2B O 0.6155(2) -0.0556(5) 0.5546(2) 0.0541(13) Uiso 0.611(6) 1 d PD A 1
O2C O 0.5907(3) 0.0148(7) 0.5712(3) 0.0423(18) Uiso 0.389(6) 1 d PD A 2
C1B C 0.6607(6) 0.3002(10) 0.5844(10) 0.053(4) Uani 0.52(2) 1 d PD B 3
H1CB H 0.6189 0.2819 0.6188 0.063 Uiso 0.52(2) 1 calc PR B 3
H2CB H 0.639 0.3597 0.5448 0.063 Uiso 0.52(2) 1 calc PR B 3
C1C C 0.6898(9) 0.3202(7) 0.5518(6) 0.051(3) Uani 0.48(2) 1 d PD B 4
H3CB H 0.6357 0.3552 0.5505 0.061 Uiso 0.48(2) 1 calc PR B 4
H4CB H 0.7149 0.353 0.5073 0.061 Uiso 0.48(2) 1 calc PR B 4
C2B C 0.6888(2) 0.1584(4) 0.55231(16) 0.0446(8) Uani 1 1 d D . .
H2B H 0.7466 0.1538 0.5492 0.054 Uiso 0.52(2) 1 calc PR B 3
H2C H 0.744 0.1302 0.5455 0.054 Uiso 0.48(2) 1 calc PR B 4
C3B C 0.65684(18) 0.0492(5) 0.60515(17) 0.0555(11) Uani 1 1 d D A .
H3B H 0.6205 0.0924 0.64 0.067 Uiso 0.611(6) 1 calc PR A 1
H3C H 0.6388 0.1092 0.6458 0.067 Uiso 0.389(6) 1 calc PR A 2
C4B C 0.71505(18) -0.0447(4) 0.64266(16) 0.0418(8) Uani 1 1 d . A .
H4B1 H 0.7536 -0.0748 0.6071 0.05 Uiso 1 1 calc R . .
H4B2 H 0.688 -0.1298 0.6595 0.05 Uiso 1 1 calc R . .
C5B C 0.5950(2) 0.0217(4) 0.49601(19) 0.0598(10) Uani 1 1 d D . .
C6B C 0.5128(3) 0.0941(9) 0.5092(4) 0.084(3) Uani 0.611(6) 1 d PD A 1
H6B1 H 0.4974 0.15 0.4667 0.126 Uiso 0.611(6) 1 calc PR A 1
H6B2 H 0.517 0.1551 0.5518 0.126 Uiso 0.611(6) 1 calc PR A 1
H6B3 H 0.4738 0.0214 0.5172 0.126 Uiso 0.611(6) 1 calc PR A 1
C7B C 0.5820(4) -0.0586(8) 0.4263(3) 0.075(2) Uani 0.611(6) 1 d PD A 1
H7B1 H 0.5672 0.0067 0.3873 0.112 Uiso 0.611(6) 1 calc PR A 1
H7B2 H 0.5405 -0.1275 0.4323 0.112 Uiso 0.611(6) 1 calc PR A 1
H7B3 H 0.63 -0.1071 0.4139 0.112 Uiso 0.611(6) 1 calc PR A 1
C6C C 0.5267(6) 0.0345(16) 0.4510(7) 0.102(5) Uani 0.389(6) 1 d PD A 2
H6B4 H 0.5413 0.0399 0.4002 0.152 Uiso 0.389(6) 1 calc PR A 2
H6B5 H 0.4986 0.1198 0.464 0.152 Uiso 0.389(6) 1 calc PR A 2
H6B6 H 0.4934 -0.0474 0.4579 0.152 Uiso 0.389(6) 1 calc PR A 2
C7C C 0.6420(6) -0.1127(9) 0.4754(6) 0.076(4) Uani 0.389(6) 1 d PD A 2
H7B4 H 0.6484 -0.1153 0.4228 0.114 Uiso 0.389(6) 1 calc PR A 2
H7B5 H 0.6139 -0.1966 0.4906 0.114 Uiso 0.389(6) 1 calc PR A 2
H7B6 H 0.6932 -0.1104 0.4999 0.114 Uiso 0.389(6) 1 calc PR A 2
C8B C 0.67950(17) 0.4881(3) 0.69304(19) 0.0415(8) Uani 1 1 d . B .
C9B C 0.62575(18) 0.5865(4) 0.6669(2) 0.0526(9) Uani 1 1 d . . .
H9B H 0.6242 0.6098 0.6168 0.063 Uiso 1 1 calc R B .
C10B C 0.5749(2) 0.6500(5) 0.7126(2) 0.0683(12) Uani 1 1 d . B .
H10B H 0.5382 0.7164 0.6942 0.082 Uiso 1 1 calc R . .
C11B C 0.5774(2) 0.6167(5) 0.7854(3) 0.0666(12) Uani 1 1 d . . .
H11B H 0.5422 0.6605 0.817 0.08 Uiso 1 1 calc R B .
C12B C 0.6305(2) 0.5205(5) 0.8130(2) 0.0620(11) Uani 1 1 d . B .
H12B H 0.6318 0.4986 0.8632 0.074 Uiso 1 1 calc R . .
C13B C 0.6821(2) 0.4557(4) 0.7665(2) 0.0505(9) Uani 1 1 d . . .
H13B H 0.7189 0.3897 0.7851 0.061 Uiso 1 1 calc R B .
C14B C 0.7880(2) 0.5348(4) 0.58170(16) 0.0521(10) Uani 1 1 d . B .
C15B C 0.8490(3) 0.6064(4) 0.61428(19) 0.0618(11) Uani 1 1 d . . .
H15B H 0.8651 0.5812 0.6622 0.074 Uiso 1 1 calc R B .
C16B C 0.8878(3) 0.7137(5) 0.5801(2) 0.0784(13) Uani 1 1 d . B .
H16B H 0.93 0.76 0.6041 0.094 Uiso 1 1 calc R . .
C17B C 0.8654(3) 0.7517(7) 0.5125(3) 0.108(2) Uani 1 1 d . . .
H17B H 0.8927 0.8235 0.4883 0.129 Uiso 1 1 calc R B .
C18B C 0.8048(4) 0.6889(11) 0.4794(3) 0.163(4) Uani 1 1 d . B .
H18B H 0.788 0.7194 0.4326 0.196 Uiso 1 1 calc R . .
C19B C 0.7660(3) 0.5793(9) 0.5127(2) 0.125(3) Uani 1 1 d . . .
H19B H 0.7239 0.5344 0.4877 0.15 Uiso 1 1 calc R B .
C20B C 0.82994(16) -0.1028(3) 0.75536(15) 0.0317(6) Uani 1 1 d . B .
C21B C 0.90928(17) -0.0925(3) 0.74568(18) 0.0401(7) Uani 1 1 d . . .
H21B H 0.9296 -0.0148 0.7202 0.048 Uiso 1 1 calc R B .
C22A C 0.6516(2) -0.3517(3) 0.30594(19) 0.0456(8) Uani 1 1 d . . .
H22A H 0.6722 -0.4325 0.3296 0.055 Uiso 1 1 calc R . .
C23B C 0.92962(18) -0.3073(3) 0.81015(18) 0.0444(8) Uani 1 1 d . . .
H23B H 0.9638 -0.377 0.8294 0.053 Uiso 1 1 calc R B .
C24B C 0.85014(19) -0.3193(3) 0.81977(17) 0.0428(8) Uani 1 1 d . B .
H24B H 0.83 -0.3977 0.8448 0.051 Uiso 1 1 calc R . .
C25B C 0.80061(18) -0.2165(3) 0.79264(16) 0.0384(7) Uani 1 1 d . . .
H25B H 0.7463 -0.2239 0.7995 0.046 Uiso 1 1 calc R B .
C26B C 0.69400(17) 0.0537(4) 0.78907(16) 0.0384(7) Uani 1 1 d . B .
C27B C 0.71419(19) 0.1282(4) 0.85139(16) 0.0418(8) Uani 1 1 d . . .
H27B H 0.764 0.1707 0.856 0.05 Uiso 1 1 calc R B .
C28B C 0.6622(2) 0.1413(4) 0.90706(17) 0.0517(9) Uani 1 1 d . B .
H28B H 0.6764 0.1932 0.9493 0.062 Uiso 1 1 calc R . .
C29B C 0.5900(2) 0.0793(5) 0.90147(18) 0.0647(12) Uani 1 1 d . . .
H29B H 0.5546 0.0885 0.9398 0.078 Uiso 1 1 calc R B .
C30B C 0.5689(2) 0.0035(6) 0.8399(2) 0.0744(14) Uani 1 1 d . B .
H30B H 0.5194 -0.0402 0.836 0.089 Uiso 1 1 calc R . .
C31B C 0.62059(19) -0.0080(5) 0.78416(18) 0.0585(11) Uani 1 1 d . . .
H31B H 0.6058 -0.0588 0.7417 0.07 Uiso 1 1 calc R B .
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 0 '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'
O O 0.0106 0.006 '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'
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
Cl2A Co1A Cl1A 114.76(3) . . ?
Cl2A Co1A P2A 109.49(4) . . ?
Cl1A Co1A P2A 106.47(3) . . ?
Cl2A Co1A P1A 104.64(3) . . ?
Cl1A Co1A P1A 113.07(3) . . ?
P2A Co1A P1A 108.26(3) . . ?
C14A P1A C8A 104.74(13) . . ?
C14A P1A C1A 105.24(14) . . ?
C8A P1A C1A 102.97(14) . . ?
C14A P1A Co1A 114.32(10) . . ?
C8A P1A Co1A 113.92(10) . . ?
C1A P1A Co1A 114.45(10) . . ?
C2A O1A C5A 110.4(2) . . ?
C3A O2A C5A 109.4(2) . . ?
C20A P2A C26A 103.86(13) . . ?
C20A P2A C4A 104.76(13) . . ?
C26A P2A C4A 106.86(14) . . ?
C20A P2A Co1A 113.39(10) . . ?
C26A P2A Co1A 115.46(10) . . ?
C4A P2A Co1A 111.62(10) . . ?
C2A C1A P1A 109.57(19) . . ?
C2A C1A H1A1 109.8 . . ?
P1A C1A H1A1 109.8 . . ?
C2A C1A H1A2 109.8 . . ?
P1A C1A H1A2 109.8 . . ?
H1A1 C1A H1A2 108.2 . . ?
O1A C2A C1A 111.7(2) . . ?
O1A C2A C3A 103.8(2) . . ?
C1A C2A C3A 112.8(2) . . ?
O1A C2A H2A 109.4 . . ?
C1A C2A H2A 109.4 . . ?
C3A C2A H2A 109.4 . . ?
O2A C3A C4A 112.5(2) . . ?
O2A C3A C2A 103.4(2) . . ?
C4A C3A C2A 116.0(2) . . ?
O2A C3A H3A 108.2 . . ?
C4A C3A H3A 108.2 . . ?
C2A C3A H3A 108.2 . . ?
C3A C4A P2A 110.60(19) . . ?
C3A C4A H4A1 109.5 . . ?
P2A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
P2A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 108.1 . . ?
O1A C5A O2A 106.3(2) . . ?
O1A C5A C7A 108.5(3) . . ?
O2A C5A C7A 111.3(3) . . ?
O1A C5A C6A 111.3(3) . . ?
O2A C5A C6A 106.9(3) . . ?
C7A C5A C6A 112.5(3) . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C5A C7A H7A1 109.5 . . ?
C5A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C5A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C9A C8A C13A 119.6(3) . . ?
C9A C8A P1A 121.2(2) . . ?
C13A C8A P1A 119.2(2) . . ?
C10A C9A C8A 120.3(3) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C11A C10A C9A 119.9(3) . . ?
C11A C10A H10A 120.1 . . ?
C9A C10A H10A 120.1 . . ?
C10A C11A C12A 120.2(3) . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
C11A C12A C13A 120.3(3) . . ?
C11A C12A H12A 119.9 . . ?
C13A C12A H12A 119.9 . . ?
C12A C13A C8A 119.7(3) . . ?
C12A C13A H13A 120.2 . . ?
C8A C13A H13A 120.2 . . ?
C15A C14A C19A 119.1(3) . . ?
C15A C14A P1A 117.2(2) . . ?
C19A C14A P1A 123.7(2) . . ?
C16A C15A C14A 120.8(3) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C15A C16A C17A 119.4(3) . . ?
C15A C16A H16A 120.3 . . ?
C17A C16A H16A 120.3 . . ?
C18A C17A C16A 120.6(3) . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C17A C18A C19A 120.2(3) . . ?
C17A C18A H18A 119.9 . . ?
C19A C18A H18A 119.9 . . ?
C18A C19A C14A 119.9(3) . . ?
C18A C19A H19A 120.1 . . ?
C14A C19A H19A 120.1 . . ?
C21A C20A C25A 119.6(3) . . ?
C21A C20A P2A 121.5(2) . . ?
C25A C20A P2A 118.9(2) . . ?
C20A C21A C22A 120.5(3) . . ?
C20A C21A H21A 119.7 . . ?
C22A C21A H21A 119.7 . . ?
C23B C22B C21B 119.9(3) . . ?
C23B C22B H22B 120 . . ?
C21B C22B H22B 120 . . ?
C24A C23A C22A 120.3(3) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C23A C24A C25A 120.5(3) . . ?
C23A C24A H24A 119.7 . . ?
C25A C24A H24A 119.7 . . ?
C24A C25A C20A 119.6(3) . . ?
C24A C25A H25A 120.2 . . ?
C20A C25A H25A 120.2 . . ?
C31A C26A C27A 118.8(3) . . ?
C31A C26A P2A 124.6(2) . . ?
C27A C26A P2A 116.7(2) . . ?
C28A C27A C26A 119.9(3) . . ?
C28A C27A H27A 120.1 . . ?
C26A C27A H27A 120.1 . . ?
C29A C28A C27A 121.3(3) . . ?
C29A C28A H28A 119.4 . . ?
C27A C28A H28A 119.4 . . ?
C28A C29A C30A 119.3(3) . . ?
C28A C29A H29A 120.3 . . ?
C30A C29A H29A 120.3 . . ?
C31A C30A C29A 120.1(3) . . ?
C31A C30A H30A 119.9 . . ?
C29A C30A H30A 119.9 . . ?
C30A C31A C26A 120.7(3) . . ?
C30A C31A H31A 119.7 . . ?
C26A C31A H31A 119.7 . . ?
Cl2B Co1B Cl1B 117.62(3) . . ?
Cl2B Co1B P2B 107.06(3) . . ?
Cl1B Co1B P2B 108.51(3) . . ?
Cl2B Co1B P1B 102.34(4) . . ?
Cl1B Co1B P1B 113.63(3) . . ?
P2B Co1B P1B 107.01(3) . . ?
C8B P1B C14B 104.21(15) . . ?
C8B P1B C1C 113.0(5) . . ?
C14B P1B C1C 94.3(4) . . ?
C8B P1B C1B 94.0(4) . . ?
C14B P1B C1B 115.9(6) . . ?
C8B P1B Co1B 117.04(11) . . ?
C14B P1B Co1B 112.38(11) . . ?
C1C P1B Co1B 113.2(3) . . ?
C1B P1B Co1B 112.1(3) . . ?
C26B P2B C20B 103.65(14) . . ?
C26B P2B C4B 104.98(15) . . ?
C20B P2B C4B 104.36(15) . . ?
C26B P2B Co1B 117.69(12) . . ?
C20B P2B Co1B 113.06(10) . . ?
C4B P2B Co1B 111.85(11) . . ?
C5B O1B C2B 108.6(3) . . ?
C5B O2B C3B 103.8(3) . . ?
C3B O2C C5B 112.9(4) . . ?
C2B C1B P1B 111.4(4) . . ?
C2B C1B H1CB 109.4 . . ?
P1B C1B H1CB 109.4 . . ?
C2B C1B H2CB 109.4 . . ?
P1B C1B H2CB 109.4 . . ?
H1CB C1B H2CB 108 . . ?
C2B C1C P1B 112.9(4) . . ?
C2B C1C H3CB 109 . . ?
P1B C1C H3CB 109 . . ?
C2B C1C H4CB 109 . . ?
P1B C1C H4CB 109 . . ?
H3CB C1C H4CB 107.8 . . ?
O1B C2B C3B 104.5(3) . . ?
O1B C2B C1C 101.7(3) . . ?
C3B C2B C1C 133.2(7) . . ?
O1B C2B C1B 111.5(5) . . ?
C3B C2B C1B 103.0(8) . . ?
O1B C2B H2B 112.4 . . ?
C3B C2B H2B 112.4 . . ?
C1B C2B H2B 112.4 . . ?
O1B C2B H2C 104.9 . . ?
C3B C2B H2C 104.9 . . ?
C1C C2B H2C 104.9 . . ?
O2C C3B C4B 128.7(5) . . ?
C4B C3B O2B 100.7(3) . . ?
O2C C3B C2B 100.7(3) . . ?
C4B C3B C2B 116.8(3) . . ?
O2B C3B C2B 102.9(3) . . ?
C4B C3B H3B 111.8 . . ?
O2B C3B H3B 111.8 . . ?
C2B C3B H3B 111.8 . . ?
O2C C3B H3C 102.3 . . ?
C4B C3B H3C 102.3 . . ?
C2B C3B H3C 102.3 . . ?
C3B C4B P2B 114.5(3) . . ?
C3B C4B H4B1 108.6 . . ?
P2B C4B H4B1 108.6 . . ?
C3B C4B H4B2 108.6 . . ?
P2B C4B H4B2 108.6 . . ?
H4B1 C4B H4B2 107.6 . . ?
O2B C5B O1B 110.3(3) . . ?
O2C C5B O1B 103.5(3) . . ?
O2B C5B C6C 135.0(7) . . ?
O2C C5B C6C 121.2(7) . . ?
O1B C5B C6C 113.8(7) . . ?
O2B C5B C7B 115.9(5) . . ?
O2C C5B C7B 144.6(5) . . ?
O1B C5B C7B 109.0(4) . . ?
O2B C5B C7C 67.9(5) . . ?
O2C C5B C7C 104.3(5) . . ?
O1B C5B C7C 101.3(5) . . ?
C6C C5B C7C 110.6(6) . . ?
O2B C5B C6B 109.0(4) . . ?
O2C C5B C6B 78.2(4) . . ?
O1B C5B C6B 108.5(4) . . ?
C7B C5B C6B 103.8(4) . . ?
C5B C6B H6B1 109.5 . . ?
C5B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C5B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C5B C7B H7B1 109.5 . . ?
C5B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C5B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C5B C6C H6B4 109.5 . . ?
C5B C6C H6B5 109.5 . . ?
H6B4 C6C H6B5 109.5 . . ?
C5B C6C H6B6 109.5 . . ?
H6B4 C6C H6B6 109.5 . . ?
H6B5 C6C H6B6 109.5 . . ?
C5B C7C H7B4 109.5 . . ?
C5B C7C H7B5 109.5 . . ?
H7B4 C7C H7B5 109.5 . . ?
C5B C7C H7B6 109.5 . . ?
H7B4 C7C H7B6 109.5 . . ?
H7B5 C7C H7B6 109.5 . . ?
C13B C8B C9B 119.3(3) . . ?
C13B C8B P1B 119.5(3) . . ?
C9B C8B P1B 121.2(3) . . ?
C10B C9B C8B 120.8(4) . . ?
C10B C9B H9B 119.6 . . ?
C8B C9B H9B 119.6 . . ?
C9B C10B C11B 119.6(4) . . ?
C9B C10B H10B 120.2 . . ?
C11B C10B H10B 120.2 . . ?
C10B C11B C12B 120.9(4) . . ?
C10B C11B H11B 119.5 . . ?
C12B C11B H11B 119.5 . . ?
C11B C12B C13B 119.5(4) . . ?
C11B C12B H12B 120.2 . . ?
C13B C12B H12B 120.2 . . ?
C8B C13B C12B 119.9(4) . . ?
C8B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C15B C14B C19B 115.8(5) . . ?
C15B C14B P1B 117.9(2) . . ?
C19B C14B P1B 126.2(4) . . ?
C14B C15B C16B 122.7(4) . . ?
C14B C15B H15B 118.7 . . ?
C16B C15B H15B 118.7 . . ?
C17B C16B C15B 119.5(6) . . ?
C17B C16B H16B 120.2 . . ?
C15B C16B H16B 120.2 . . ?
C18B C17B C16B 120.2(6) . . ?
C18B C17B H17B 119.9 . . ?
C16B C17B H17B 119.9 . . ?
C17B C18B C19B 120.9(5) . . ?
C17B C18B H18B 119.6 . . ?
C19B C18B H18B 119.6 . . ?
C14B C19B C18B 120.9(6) . . ?
C14B C19B H19B 119.6 . . ?
C18B C19B H19B 119.6 . . ?
C21B C20B C25B 119.5(3) . . ?
C21B C20B P2B 119.1(2) . . ?
C25B C20B P2B 121.4(2) . . ?
C22B C21B C20B 120.3(3) . . ?
C22B C21B H21B 119.9 . . ?
C20B C21B H21B 119.9 . . ?
C21A C22A C23A 119.4(3) . . ?
C21A C22A H22A 120.3 . . ?
C23A C22A H22A 120.3 . . ?
C22B C23B C24B 120.4(3) . . ?
C22B C23B H23B 119.8 . . ?
C24B C23B H23B 119.8 . . ?
C25B C24B C23B 119.7(3) . . ?
C25B C24B H24B 120.2 . . ?
C23B C24B H24B 120.2 . . ?
C24B C25B C20B 120.2(3) . . ?
C24B C25B H25B 119.9 . . ?
C20B C25B H25B 119.9 . . ?
C27B C26B C31B 118.3(3) . . ?
C27B C26B P2B 117.9(2) . . ?
C31B C26B P2B 123.7(3) . . ?
C26B C27B C28B 120.5(3) . . ?
C26B C27B H27B 119.7 . . ?
C28B C27B H27B 119.7 . . ?
C29B C28B C27B 120.4(3) . . ?
C29B C28B H28B 119.8 . . ?
C27B C28B H28B 119.8 . . ?
C28B C29B C30B 119.9(3) . . ?
C28B C29B H29B 120 . . ?
C30B C29B H29B 120 . . ?
C31B C30B C29B 119.5(4) . . ?
C31B C30B H30B 120.2 . . ?
C29B C30B H30B 120.2 . . ?
C30B C31B C26B 121.3(4) . . ?
C30B C31B H31B 119.4 . . ?
C26B C31B H31B 119.4 . . ?
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
Co1A Cl2A 2.2141(9) . ?
Co1A Cl1A 2.2160(8) . ?
Co1A P2A 2.3834(8) . ?
Co1A P1A 2.3905(8) . ?
P1A C14A 1.819(3) . ?
P1A C8A 1.826(3) . ?
P1A C1A 1.856(3) . ?
O1A C2A 1.426(3) . ?
O1A C5A 1.428(3) . ?
O2A C3A 1.429(3) . ?
O2A C5A 1.437(3) . ?
P2A C20A 1.821(3) . ?
P2A C26A 1.823(3) . ?
P2A C4A 1.844(3) . ?
C1A C2A 1.531(4) . ?
C1A H1A1 0.99 . ?
C1A H1A2 0.99 . ?
C2A C3A 1.538(4) . ?
C2A H2A 1 . ?
C3A C4A 1.527(4) . ?
C3A H3A 1 . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C5A C7A 1.504(5) . ?
C5A C6A 1.507(4) . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
C6A H6A3 0.98 . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
C8A C9A 1.388(4) . ?
C8A C13A 1.394(4) . ?
C9A C10A 1.383(5) . ?
C9A H9A 0.95 . ?
C10A C11A 1.381(5) . ?
C10A H10A 0.95 . ?
C11A C12A 1.383(5) . ?
C11A H11A 0.95 . ?
C12A C13A 1.384(5) . ?
C12A H12A 0.95 . ?
C13A H13A 0.95 . ?
C14A C15A 1.392(4) . ?
C14A C19A 1.393(4) . ?
C15A C16A 1.380(5) . ?
C15A H15A 0.95 . ?
C16A C17A 1.382(5) . ?
C16A H16A 0.95 . ?
C17A C18A 1.378(5) . ?
C17A H17A 0.95 . ?
C18A C19A 1.384(5) . ?
C18A H18A 0.95 . ?
C19A H19A 0.95 . ?
C20A C21A 1.385(4) . ?
C20A C25A 1.389(4) . ?
C21A C22A 1.386(4) . ?
C21A H21A 0.95 . ?
C22B C23B 1.375(5) . ?
C22B C21B 1.386(4) . ?
C22B H22B 0.95 . ?
C23A C24A 1.369(5) . ?
C23A C22A 1.387(5) . ?
C23A H23A 0.95 . ?
C24A C25A 1.388(5) . ?
C24A H24A 0.95 . ?
C25A H25A 0.95 . ?
C26A C31A 1.392(4) . ?
C26A C27A 1.400(4) . ?
C27A C28A 1.377(5) . ?
C27A H27A 0.95 . ?
C28A C29A 1.376(5) . ?
C28A H28A 0.95 . ?
C29A C30A 1.387(5) . ?
C29A H29A 0.95 . ?
C30A C31A 1.381(5) . ?
C30A H30A 0.95 . ?
C31A H31A 0.95 . ?
Co1B Cl2B 2.2179(8) . ?
Co1B Cl1B 2.2180(8) . ?
Co1B P2B 2.3706(9) . ?
Co1B P1B 2.3773(9) . ?
P1B C8B 1.806(3) . ?
P1B C14B 1.810(4) . ?
P1B C1C 1.874(6) . ?
P1B C1B 1.889(6) . ?
P2B C26B 1.818(3) . ?
P2B C20B 1.821(3) . ?
P2B C4B 1.831(3) . ?
O1B C5B 1.411(5) . ?
O1B C2B 1.423(4) . ?
O2B C5B 1.349(5) . ?
O2B C3B 1.529(5) . ?
O2C C3B 1.327(6) . ?
O2C C5B 1.395(6) . ?
C1B C2B 1.558(7) . ?
C1B H1CB 0.99 . ?
C1B H2CB 0.99 . ?
C1C C2B 1.543(7) . ?
C1C H3CB 0.99 . ?
C1C H4CB 0.99 . ?
C2B C3B 1.540(5) . ?
C2B H2B 1 . ?
C2B H2C 1 . ?
C3B C4B 1.499(5) . ?
C3B H3B 1 . ?
C3B H3C 1 . ?
C4B H4B1 0.99 . ?
C4B H4B2 0.99 . ?
C5B C6C 1.426(6) . ?
C5B C7B 1.510(5) . ?
C5B C7C 1.569(7) . ?
C5B C6B 1.600(6) . ?
C6B H6B1 0.98 . ?
C6B H6B2 0.98 . ?
C6B H6B3 0.98 . ?
C7B H7B1 0.98 . ?
C7B H7B2 0.98 . ?
C7B H7B3 0.98 . ?
C6C H6B4 0.98 . ?
C6C H6B5 0.98 . ?
C6C H6B6 0.98 . ?
C7C H7B4 0.98 . ?
C7C H7B5 0.98 . ?
C7C H7B6 0.98 . ?
C8B C13B 1.392(5) . ?
C8B C9B 1.395(5) . ?
C9B C10B 1.375(5) . ?
C9B H9B 0.95 . ?
C10B C11B 1.381(6) . ?
C10B H10B 0.95 . ?
C11B C12B 1.382(6) . ?
C11B H11B 0.95 . ?
C12B C13B 1.398(5) . ?
C12B H12B 0.95 . ?
C13B H13B 0.95 . ?
C14B C15B 1.377(6) . ?
C14B C19B 1.386(5) . ?
C15B C16B 1.384(6) . ?
C15B H15B 0.95 . ?
C16B C17B 1.345(6) . ?
C16B H16B 0.95 . ?
C17B C18B 1.337(10) . ?
C17B H17B 0.95 . ?
C18B C19B 1.393(11) . ?
C18B H18B 0.95 . ?
C19B H19B 0.95 . ?
C20B C21B 1.387(4) . ?
C20B C25B 1.388(4) . ?
C21B H21B 0.95 . ?
C22A H22A 0.95 . ?
C23B C24B 1.391(4) . ?
C23B H23B 0.95 . ?
C24B C25B 1.384(4) . ?
C24B H24B 0.95 . ?
C25B H25B 0.95 . ?
C26B C27B 1.389(5) . ?
C26B C31B 1.395(5) . ?
C27B C28B 1.389(4) . ?
C27B H27B 0.95 . ?
C28B C29B 1.379(6) . ?
C28B H28B 0.95 . ?
C29B C30B 1.386(6) . ?
C29B H29B 0.95 . ?
C30B C31B 1.385(5) . ?
C30B H30B 0.95 . ?
C31B H31B 0.95 . ?
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
Cl2A Co1A P1A C14A 47.64(11) . . . . ?
Cl1A Co1A P1A C14A -77.94(11) . . . . ?
P2A Co1A P1A C14A 164.34(11) . . . . ?
Cl2A Co1A P1A C8A 168.03(10) . . . . ?
Cl1A Co1A P1A C8A 42.45(10) . . . . ?
P2A Co1A P1A C8A -75.27(10) . . . . ?
Cl2A Co1A P1A C1A -73.85(12) . . . . ?
Cl1A Co1A P1A C1A 160.57(12) . . . . ?
P2A Co1A P1A C1A 42.85(12) . . . . ?
Cl2A Co1A P2A C20A -63.92(11) . . . . ?
Cl1A Co1A P2A C20A 60.69(11) . . . . ?
P1A Co1A P2A C20A -177.45(11) . . . . ?
Cl2A Co1A P2A C26A 176.41(10) . . . . ?
Cl1A Co1A P2A C26A -58.98(11) . . . . ?
P1A Co1A P2A C26A 62.88(10) . . . . ?
Cl2A Co1A P2A C4A 54.11(11) . . . . ?
Cl1A Co1A P2A C4A 178.72(10) . . . . ?
P1A Co1A P2A C4A -59.41(11) . . . . ?
C14A P1A C1A C2A -166.1(2) . . . . ?
C8A P1A C1A C2A 84.4(2) . . . . ?
Co1A P1A C1A C2A -39.7(2) . . . . ?
C5A O1A C2A C1A -103.8(3) . . . . ?
C5A O1A C2A C3A 18.1(3) . . . . ?
P1A C1A C2A O1A -159.8(2) . . . . ?
P1A C1A C2A C3A 83.7(3) . . . . ?
C5A O2A C3A C4A -101.9(3) . . . . ?
C5A O2A C3A C2A 24.0(3) . . . . ?
O1A C2A C3A O2A -25.2(3) . . . . ?
C1A C2A C3A O2A 95.9(3) . . . . ?
O1A C2A C3A C4A 98.5(3) . . . . ?
C1A C2A C3A C4A -140.4(2) . . . . ?
O2A C3A C4A P2A -176.76(19) . . . . ?
C2A C3A C4A P2A 64.5(3) . . . . ?
C20A P2A C4A C3A 146.8(2) . . . . ?
C26A P2A C4A C3A -103.4(2) . . . . ?
Co1A P2A C4A C3A 23.7(2) . . . . ?
C2A O1A C5A O2A -3.9(3) . . . . ?
C2A O1A C5A C7A -123.6(3) . . . . ?
C2A O1A C5A C6A 112.1(3) . . . . ?
C3A O2A C5A O1A -13.5(3) . . . . ?
C3A O2A C5A C7A 104.4(3) . . . . ?
C3A O2A C5A C6A -132.4(3) . . . . ?
C14A P1A C8A C9A -48.1(3) . . . . ?
C1A P1A C8A C9A 61.7(3) . . . . ?
Co1A P1A C8A C9A -173.7(2) . . . . ?
C14A P1A C8A C13A 131.7(2) . . . . ?
C1A P1A C8A C13A -118.4(2) . . . . ?
Co1A P1A C8A C13A 6.1(3) . . . . ?
C13A C8A C9A C10A -0.4(4) . . . . ?
P1A C8A C9A C10A 179.5(2) . . . . ?
C8A C9A C10A C11A -0.8(5) . . . . ?
C9A C10A C11A C12A 2.0(5) . . . . ?
C10A C11A C12A C13A -2.0(5) . . . . ?
C11A C12A C13A C8A 0.8(5) . . . . ?
C9A C8A C13A C12A 0.4(4) . . . . ?
P1A C8A C13A C12A -179.5(3) . . . . ?
C8A P1A C14A C15A -87.8(3) . . . . ?
C1A P1A C14A C15A 164.0(2) . . . . ?
Co1A P1A C14A C15A 37.6(3) . . . . ?
C8A P1A C14A C19A 90.6(3) . . . . ?
C1A P1A C14A C19A -17.6(3) . . . . ?
Co1A P1A C14A C19A -144.0(2) . . . . ?
C19A C14A C15A C16A -0.1(5) . . . . ?
P1A C14A C15A C16A 178.3(3) . . . . ?
C14A C15A C16A C17A 0.4(5) . . . . ?
C15A C16A C17A C18A -1.2(5) . . . . ?
C16A C17A C18A C19A 1.8(5) . . . . ?
C17A C18A C19A C14A -1.6(5) . . . . ?
C15A C14A C19A C18A 0.7(5) . . . . ?
P1A C14A C19A C18A -177.6(3) . . . . ?
C26A P2A C20A C21A -42.8(3) . . . . ?
C4A P2A C20A C21A 69.1(3) . . . . ?
Co1A P2A C20A C21A -168.9(2) . . . . ?
C26A P2A C20A C25A 139.2(3) . . . . ?
C4A P2A C20A C25A -108.8(3) . . . . ?
Co1A P2A C20A C25A 13.1(3) . . . . ?
C25A C20A C21A C22A -0.2(5) . . . . ?
P2A C20A C21A C22A -178.1(2) . . . . ?
C22A C23A C24A C25A 1.2(6) . . . . ?
C23A C24A C25A C20A -0.8(6) . . . . ?
C21A C20A C25A C24A 0.3(5) . . . . ?
P2A C20A C25A C24A 178.3(3) . . . . ?
C20A P2A C26A C31A 114.2(3) . . . . ?
C4A P2A C26A C31A 3.8(3) . . . . ?
Co1A P2A C26A C31A -121.0(3) . . . . ?
C20A P2A C26A C27A -66.8(3) . . . . ?
C4A P2A C26A C27A -177.2(2) . . . . ?
Co1A P2A C26A C27A 58.0(2) . . . . ?
C31A C26A C27A C28A -0.3(5) . . . . ?
P2A C26A C27A C28A -179.3(3) . . . . ?
C26A C27A C28A C29A 0.0(5) . . . . ?
C27A C28A C29A C30A -0.5(6) . . . . ?
C28A C29A C30A C31A 1.2(6) . . . . ?
C29A C30A C31A C26A -1.4(6) . . . . ?
C27A C26A C31A C30A 1.0(5) . . . . ?
P2A C26A C31A C30A 179.9(3) . . . . ?
Cl2B Co1B P1B C8B -172.02(12) . . . . ?
Cl1B Co1B P1B C8B -44.16(13) . . . . ?
P2B Co1B P1B C8B 75.59(12) . . . . ?
Cl2B Co1B P1B C14B -51.48(13) . . . . ?
Cl1B Co1B P1B C14B 76.38(13) . . . . ?
P2B Co1B P1B C14B -163.87(12) . . . . ?
Cl2B Co1B P1B C1C 53.8(6) . . . . ?
Cl1B Co1B P1B C1C -178.3(6) . . . . ?
P2B Co1B P1B C1C -58.5(6) . . . . ?
Cl2B Co1B P1B C1B 81.0(6) . . . . ?
Cl1B Co1B P1B C1B -151.1(6) . . . . ?
P2B Co1B P1B C1B -31.4(6) . . . . ?
Cl2B Co1B P2B C26B -173.28(11) . . . . ?
Cl1B Co1B P2B C26B 58.84(11) . . . . ?
P1B Co1B P2B C26B -64.15(11) . . . . ?
Cl2B Co1B P2B C20B 65.85(10) . . . . ?
Cl1B Co1B P2B C20B -62.03(11) . . . . ?
P1B Co1B P2B C20B 174.98(10) . . . . ?
Cl2B Co1B P2B C4B -51.61(12) . . . . ?
Cl1B Co1B P2B C4B -179.49(12) . . . . ?
P1B Co1B P2B C4B 57.52(12) . . . . ?
C8B P1B C1B C2B -153.1(10) . . . . ?
C14B P1B C1B C2B 99.0(10) . . . . ?
C1C P1B C1B C2B 66.1(7) . . . . ?
Co1B P1B C1B C2B -31.7(13) . . . . ?
C8B P1B C1C C2B -112.2(9) . . . . ?
C14B P1B C1C C2B 140.4(10) . . . . ?
C1B P1B C1C C2B -69.0(7) . . . . ?
Co1B P1B C1C C2B 23.8(12) . . . . ?
C5B O1B C2B C3B 5.3(4) . . . . ?
C5B O1B C2B C1C -135.6(7) . . . . ?
C5B O1B C2B C1B -105.3(8) . . . . ?
P1B C1C C2B O1B -176.7(7) . . . . ?
P1B C1C C2B C3B 60.2(13) . . . . ?
P1B C1C C2B C1B 70.7(7) . . . . ?
P1B C1B C2B O1B -144.1(7) . . . . ?
P1B C1B C2B C3B 104.3(10) . . . . ?
P1B C1B C2B C1C -67.9(7) . . . . ?
C5B O2C C3B C4B -105.4(5) . . . . ?
C5B O2C C3B O2B -65.1(5) . . . . ?
C5B O2C C3B C2B 32.2(6) . . . . ?
C5B O2B C3B O2C 62.9(5) . . . . ?
C5B O2B C3B C4B -148.0(3) . . . . ?
C5B O2B C3B C2B -27.1(4) . . . . ?
O1B C2B C3B O2C -21.9(4) . . . . ?
C1C C2B C3B O2C 100.2(7) . . . . ?
C1B C2B C3B O2C 94.8(4) . . . . ?
O1B C2B C3B C4B 122.1(3) . . . . ?
C1C C2B C3B C4B -115.8(7) . . . . ?
C1B C2B C3B C4B -121.3(4) . . . . ?
O1B C2B C3B O2B 12.8(4) . . . . ?
C1C C2B C3B O2B 134.9(7) . . . . ?
C1B C2B C3B O2B 129.5(4) . . . . ?
O2C C3B C4B P2B -148.4(4) . . . . ?
O2B C3B C4B P2B -170.0(2) . . . . ?
C2B C3B C4B P2B 79.5(3) . . . . ?
C26B P2B C4B C3B 69.7(3) . . . . ?
C20B P2B C4B C3B 178.4(2) . . . . ?
Co1B P2B C4B C3B -59.0(3) . . . . ?
C3B O2B C5B O2C -53.0(4) . . . . ?
C3B O2B C5B O1B 32.3(4) . . . . ?
C3B O2B C5B C6C -135.9(8) . . . . ?
C3B O2B C5B C7B 156.7(4) . . . . ?
C3B O2B C5B C7C 126.7(6) . . . . ?
C3B O2B C5B C6B -86.7(5) . . . . ?
C3B O2C C5B O2B 75.9(6) . . . . ?
C3B O2C C5B O1B -30.1(6) . . . . ?
C3B O2C C5B C6C -159.1(8) . . . . ?
C3B O2C C5B C7B 126.3(7) . . . . ?
C3B O2C C5B C7C 75.6(7) . . . . ?
C3B O2C C5B C6B -136.5(6) . . . . ?
C2B O1B C5B O2B -24.8(4) . . . . ?
C2B O1B C5B O2C 12.6(4) . . . . ?
C2B O1B C5B C6C 146.1(7) . . . . ?
C2B O1B C5B C7B -153.1(4) . . . . ?
C2B O1B C5B C7C -95.2(5) . . . . ?
C2B O1B C5B C6B 94.5(4) . . . . ?
C14B P1B C8B C13B -130.3(3) . . . . ?
C1C P1B C8B C13B 128.6(4) . . . . ?
C1B P1B C8B C13B 111.7(6) . . . . ?
Co1B P1B C8B C13B -5.6(3) . . . . ?
C14B P1B C8B C9B 52.5(3) . . . . ?
C1C P1B C8B C9B -48.6(4) . . . . ?
C1B P1B C8B C9B -65.5(6) . . . . ?
Co1B P1B C8B C9B 177.2(2) . . . . ?
C13B C8B C9B C10B -0.8(5) . . . . ?
P1B C8B C9B C10B 176.4(3) . . . . ?
C8B C9B C10B C11B 0.4(6) . . . . ?
C9B C10B C11B C12B 0.1(6) . . . . ?
C10B C11B C12B C13B -0.2(6) . . . . ?
C9B C8B C13B C12B 0.7(5) . . . . ?
P1B C8B C13B C12B -176.5(3) . . . . ?
C11B C12B C13B C8B -0.2(5) . . . . ?
C8B P1B C14B C15B 79.4(3) . . . . ?
C1C P1B C14B C15B -165.6(5) . . . . ?
C1B P1B C14B C15B -178.9(4) . . . . ?
Co1B P1B C14B C15B -48.3(3) . . . . ?
C8B P1B C14B C19B -98.9(4) . . . . ?
C1C P1B C14B C19B 16.2(6) . . . . ?
C1B P1B C14B C19B 2.8(5) . . . . ?
Co1B P1B C14B C19B 133.4(4) . . . . ?
C19B C14B C15B C16B -1.8(6) . . . . ?
P1B C14B C15B C16B 179.8(3) . . . . ?
C14B C15B C16B C17B 0.7(6) . . . . ?
C15B C16B C17B C18B 1.7(8) . . . . ?
C16B C17B C18B C19B -2.8(11) . . . . ?
C15B C14B C19B C18B 0.7(8) . . . . ?
P1B C14B C19B C18B 178.9(5) . . . . ?
C17B C18B C19B C14B 1.6(11) . . . . ?
C26B P2B C20B C21B -142.0(3) . . . . ?
C4B P2B C20B C21B 108.3(3) . . . . ?
Co1B P2B C20B C21B -13.5(3) . . . . ?
C26B P2B C20B C25B 36.8(3) . . . . ?
C4B P2B C20B C25B -72.9(3) . . . . ?
Co1B P2B C20B C25B 165.4(2) . . . . ?
C23B C22B C21B C20B -0.4(5) . . . . ?
C25B C20B C21B C22B 0.0(5) . . . . ?
P2B C20B C21B C22B 178.9(3) . . . . ?
C20A C21A C22A C23A 0.6(5) . . . . ?
C24A C23A C22A C21A -1.1(5) . . . . ?
C21B C22B C23B C24B 0.8(5) . . . . ?
C22B C23B C24B C25B -1.0(5) . . . . ?
C23B C24B C25B C20B 0.7(5) . . . . ?
C21B C20B C25B C24B -0.2(4) . . . . ?
P2B C20B C25B C24B -179.0(2) . . . . ?
C20B P2B C26B C27B 78.7(3) . . . . ?
C4B P2B C26B C27B -172.1(3) . . . . ?
Co1B P2B C26B C27B -47.0(3) . . . . ?
C20B P2B C26B C31B -98.5(3) . . . . ?
C4B P2B C26B C31B 10.7(3) . . . . ?
Co1B P2B C26B C31B 135.8(3) . . . . ?
C31B C26B C27B C28B -0.3(5) . . . . ?
P2B C26B C27B C28B -177.7(3) . . . . ?
C26B C27B C28B C29B 0.6(5) . . . . ?
C27B C28B C29B C30B -0.1(6) . . . . ?
C28B C29B C30B C31B -0.6(7) . . . . ?
C29B C30B C31B C26B 0.9(7) . . . . ?
C27B C26B C31B C30B -0.4(6) . . . . ?
P2B C26B C31B C30B 176.8(3) . . . . ?
