#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323679.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_4323679
loop_
_publ_author_name
'Katja Heinze'
'Gottfried Huttner'
'Laszlo Zsolnai'
'Peter Schober'
_publ_section_title
;
 Complexes of Cobalt(II) Chloride with the Tripodal Trisphosphane triphos:
 Solution Dynamics, Spin-Crossover, Reactivity, and Redox Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5457
_journal_page_last               5469
_journal_paper_doi               10.1021/ic9705352
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C41.8 H39 Cl2 Co O0.2 P3'
_chemical_formula_weight         767.27
_chemical_name_systematic        'compound 3'
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.015(4)
_cell_length_b                   20.015(4)
_cell_length_c                   16.516(5)
_cell_measurement_temperature    200(2)
_cell_volume                     5730(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_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  0.1161
_diffrn_reflns_av_sigmaI/netI    0.1487
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9217
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.744
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.063
_refine_ls_goodness_of_fit_obs   1.175
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         3896
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.175
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_obs          0.0763
_refine_ls_shift/esd_max         -0.022
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0795P)²+1.8773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1893
_refine_ls_wR_factor_obs         0.1630
_reflns_number_observed          2646
_reflns_number_total             3906
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9705352_02.cif
_cod_data_source_block           kaes
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+1.8773P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+1.8773P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5729.9(24)
_cod_original_formula_sum        'C41.80 H39 Cl2 Co O0.20 P3'
_cod_database_code               4323679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x+y, z+5/6'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'-y, x-y, z+1/3'
'x-y, x, z+1/6'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.56846(10) 0.61444(9) 0.85130(10) 0.0175(4) Uani 1 d . .
Cl1 Cl 0.5612(2) 0.7225(2) 0.8372(2) 0.0295(8) Uani 1 d . .
Cl2 Cl 0.5340(2) 0.5865(2) 0.7194(2) 0.0379(10) Uani 1 d . .
P1 P 0.5039(2) 0.5803(2) 0.9699(2) 0.0176(7) Uani 1 d . .
P2 P 0.6864(2) 0.6815(2) 0.9050(2) 0.0232(8) Uani 1 d . .
P3 P 0.5792(2) 0.5106(2) 0.8576(2) 0.0197(8) Uani 1 d . .
C1 C 0.5633(8) 0.5744(8) 1.0510(8) 0.026(3) Uani 1 d . .
H1A H 0.5871(8) 0.6228(8) 1.0805(8) 0.047(7) Uiso 1 calc R .
H1B H 0.5294(8) 0.5343(8) 1.0884(8) 0.047(7) Uiso 1 calc R .
C2 C 0.6996(8) 0.6305(8) 0.9932(8) 0.028(3) Uani 1 d . .
H2A H 0.7384(8) 0.6172(8) 0.9785(8) 0.047(7) Uiso 1 calc R .
H2B H 0.7202(8) 0.6668(8) 1.0378(8) 0.047(7) Uiso 1 calc R .
C3 C 0.5993(7) 0.4928(7) 0.9625(7) 0.018(3) Uani 1 d . .
H3A H 0.5521(7) 0.4501(7) 0.9839(7) 0.047(7) Uiso 1 calc R .
H3B H 0.6368(7) 0.4756(7) 0.9594(7) 0.047(7) Uiso 1 calc R .
C4 C 0.6287(7) 0.5573(8) 1.0241(8) 0.024(3) Uani 1 d . .
C5 C 0.6533(8) 0.5304(8) 1.0985(8) 0.027(3) Uani 1 d . .
H5A H 0.6959(28) 0.5231(40) 1.0848(13) 0.031(22) Uiso 1 calc R .
H5B H 0.6109(15) 0.4825(23) 1.1172(27) 0.031(22) Uiso 1 calc R .
H5C H 0.6688(40) 0.5685(20) 1.1404(17) 0.031(22) Uiso 1 calc R .
C6 C 0.4156(5) 0.6518(5) 0.9624(4) 0.030(3) Uani 1 d G .
H6 H 0.4078(5) 0.6353(5) 0.9089(4) 0.047(7) Uiso 1 calc R .
C7 C 0.3793(5) 0.6903(5) 0.9929(5) 0.038(4) Uani 1 d G .
H7 H 0.3473(7) 0.6995(7) 0.9598(7) 0.047(7) Uiso 1 calc R .
C8 C 0.3910(5) 0.7150(5) 1.0730(5) 0.037(4) Uani 1 d G .
H8 H 0.3668(7) 0.7407(7) 1.0934(7) 0.047(7) Uiso 1 calc R .
C9 C 0.4390(5) 0.7012(5) 1.1226(4) 0.031(4) Uani 1 d G .
H9 H 0.4468(7) 0.7177(7) 1.1761(4) 0.047(7) Uiso 1 calc R .
C10 C 0.4752(4) 0.6627(5) 1.0921(4) 0.027(3) Uani 1 d G .
H10 H 0.5073(6) 0.6535(7) 1.1253(6) 0.047(7) Uiso 1 calc R .
C11 C 0.4635(5) 0.6380(5) 1.0120(5) 0.018(3) Uani 1 d G .
C12 C 0.3641(5) 0.4714(4) 0.9059(5) 0.027(3) Uani 1 d G .
H12 H 0.3742(5) 0.5106(4) 0.8693(5) 0.047(7) Uiso 1 calc R .
C13 C 0.2969(4) 0.4003(5) 0.8987(6) 0.042(4) Uani 1 d G .
H13 H 0.2620(6) 0.3921(8) 0.8574(7) 0.047(7) Uiso 1 calc R .
C14 C 0.2818(4) 0.3416(4) 0.9534(7) 0.052(5) Uani 1 d G .
H14 H 0.2368(6) 0.2941(5) 0.9486(10) 0.047(7) Uiso 1 calc R .
C15 C 0.3339(6) 0.3539(4) 1.0151(6) 0.052(5) Uani 1 d G .
H15 H 0.3238(8) 0.3146(6) 1.0517(8) 0.047(7) Uiso 1 calc R .
C16 C 0.4011(5) 0.4249(5) 1.0223(5) 0.032(3) Uani 1 d G .
H16 H 0.4359(7) 0.4331(7) 1.0636(6) 0.047(7) Uiso 1 calc R .
C17 C 0.4162(4) 0.4836(4) 0.9676(5) 0.020(3) Uiso 1 d G .
C18 C 0.7729(6) 0.8435(5) 0.9006(5) 0.045(4) Uani 1 d G .
H18 H 0.7929(6) 0.8369(5) 0.8524(5) 0.047(7) Uiso 1 calc R .
C19 C 0.7972(6) 0.9173(4) 0.9297(7) 0.056(5) Uani 1 d G .
H19 H 0.8335(8) 0.9601(5) 0.9009(9) 0.047(7) Uiso 1 calc R .
C20 C 0.7673(7) 0.9271(4) 1.0017(7) 0.055(5) Uani 1 d G .
H20 H 0.7835(9) 0.9765(5) 1.0212(10) 0.047(7) Uiso 1 calc R .
C21 C 0.7130(7) 0.8632(6) 1.0447(6) 0.074(7) Uani 1 d G .
H21 H 0.6930(9) 0.8697(9) 1.0929(7) 0.047(7) Uiso 1 calc R .
C22 C 0.6887(6) 0.7893(5) 1.0156(6) 0.064(6) Uani 1 d G .
H22 H 0.6524(8) 0.7465(6) 1.0444(9) 0.047(7) Uiso 1 calc R .
C23 C 0.7186(5) 0.7795(4) 0.9436(6) 0.029(3) Uani 1 d G .
C24 C 0.7476(4) 0.6918(5) 0.7518(5) 0.030(3) Uani 1 d G .
H24 H 0.6977(4) 0.6753(5) 0.7339(5) 0.047(7) Uiso 1 calc R .
C25 C 0.8060(6) 0.7085(6) 0.6962(4) 0.042(4) Uani 1 d G .
H25 H 0.7952(8) 0.7033(9) 0.6410(4) 0.047(7) Uiso 1 calc R .
C26 C 0.8806(5) 0.7331(6) 0.7230(5) 0.058(6) Uani 1 d G .
H26 H 0.9197(6) 0.7443(9) 0.6858(7) 0.047(7) Uiso 1 calc R .
C27 C 0.8968(4) 0.7409(6) 0.8054(6) 0.067(6) Uani 1 d G .
H27 H 0.9467(4) 0.7573(9) 0.8234(8) 0.047(7) Uiso 1 calc R .
C28 C 0.8384(5) 0.7242(6) 0.8611(4) 0.044(4) Uani 1 d G .
H28 H 0.8492(7) 0.7294(9) 0.9162(4) 0.047(7) Uiso 1 calc R .
C29 C 0.7638(4) 0.6996(5) 0.8343(5) 0.025(3) Uani 1 d G .
C30 C 0.6451(4) 0.4998(5) 0.7134(5) 0.029(3) Uani 1 d G .
H30 H 0.5992(4) 0.4914(5) 0.6902(5) 0.047(7) Uiso 1 calc R .
C31 C 0.7023(5) 0.5004(6) 0.6651(4) 0.036(4) Uani 1 d G .
H31 H 0.6947(7) 0.4924(8) 0.6096(4) 0.047(7) Uiso 1 calc R .
C32 C 0.7710(4) 0.5130(5) 0.6998(5) 0.036(4) Uani 1 d G .
H32 H 0.8092(6) 0.5135(8) 0.6675(7) 0.047(7) Uiso 1 calc R .
C33 C 0.7824(4) 0.5250(5) 0.7828(5) 0.036(4) Uani 1 d G .
H33 H 0.8283(5) 0.5335(7) 0.8060(7) 0.047(7) Uiso 1 calc R .
C34 C 0.7252(5) 0.5244(5) 0.8310(4) 0.025(3) Uani 1 d G .
H34 H 0.7329(7) 0.5324(7) 0.8865(4) 0.047(7) Uiso 1 calc R .
C35 C 0.6566(4) 0.5118(5) 0.7964(4) 0.026(3) Uani 1 d G .
C36 C 0.4332(5) 0.4071(4) 0.7859(5) 0.023(3) Uani 1 d G .
H36 H 0.4282(5) 0.4499(4) 0.7747(5) 0.047(7) Uiso 1 calc R .
C37 C 0.3754(4) 0.3339(4) 0.7627(5) 0.031(4) Uani 1 d G .
H37 H 0.3318(5) 0.3279(6) 0.7361(8) 0.047(7) Uiso 1 calc R .
C38 C 0.3829(4) 0.2699(3) 0.7795(6) 0.034(4) Uani 1 d G .
H38 H 0.3443(6) 0.2210(4) 0.7640(8) 0.047(7) Uiso 1 calc R .
C39 C 0.4481(5) 0.2790(4) 0.8193(6) 0.033(4) Uani 1 d G .
H39 H 0.4531(7) 0.2362(4) 0.8305(8) 0.047(7) Uiso 1 calc R .
C40 C 0.5059(4) 0.3521(4) 0.8424(5) 0.026(3) Uani 1 d G .
H40 H 0.5495(5) 0.3582(6) 0.8691(8) 0.047(7) Uiso 1 calc R .
C41 C 0.4984(4) 0.4161(3) 0.8257(5) 0.025(3) Uani 1 d G .
O1 O 1.0313(51) 1.1042(46) 1.0408(53) 0.085(25) Uiso 0.20 d P .
C51 C 1.0371(58) 1.1527(59) 1.0185(78) 0.073(28) Uiso 0.20 d P .
C53 C 0.9873(52) 1.0966(47) 1.0570(53) 0.041(21) Uiso 0.20 d P .
C54 C 0.9593(48) 1.0374(48) 1.1548(56) 0.047(22) Uiso 0.20 d P .
C52 C 1.0978(42) 1.1391(41) 0.9421(48) 0.033(18) Uiso 0.20 d P .
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'
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 0.0060 '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
P3 Co1 P2 88.63(14) . . ?
P3 Co1 Cl1 176.4(2) . . ?
P2 Co1 Cl1 91.15(15) . . ?
P3 Co1 P1 89.10(13) . . ?
P2 Co1 P1 96.30(14) . . ?
Cl1 Co1 P1 94.49(14) . . ?
P3 Co1 Cl2 88.51(14) . . ?
P2 Co1 Cl2 129.0(2) . . ?
Cl1 Co1 Cl2 88.84(14) . . ?
P1 Co1 Cl2 134.6(2) . . ?
C1 P1 C11 105.4(5) . . ?
C1 P1 C17 104.7(5) . . ?
C11 P1 C17 100.3(4) . . ?
C1 P1 Co1 111.3(4) . . ?
C11 P1 Co1 120.1(3) . . ?
C17 P1 Co1 113.5(3) . . ?
C29 P2 C23 101.5(4) . . ?
C29 P2 C2 105.6(5) . . ?
C23 P2 C2 104.0(6) . . ?
C29 P2 Co1 113.7(3) . . ?
C23 P2 Co1 118.6(4) . . ?
C2 P2 Co1 112.1(5) . . ?
C35 P3 C41 99.0(4) . . ?
C35 P3 C3 104.7(5) . . ?
C41 P3 C3 103.5(5) . . ?
C35 P3 Co1 116.2(3) . . ?
C41 P3 Co1 120.4(3) . . ?
C3 P3 Co1 111.1(4) . . ?
C4 C1 P1 116.4(9) . . ?
C4 C1 H1A 108.2(7) . . ?
P1 C1 H1A 108.2(4) . . ?
C4 C1 H1B 108.2(7) . . ?
P1 C1 H1B 108.2(4) . . ?
H1A C1 H1B 107.3 . . ?
C4 C2 P2 117.7(9) . . ?
C4 C2 H2A 107.9(6) . . ?
P2 C2 H2A 107.9(4) . . ?
C4 C2 H2B 107.9(7) . . ?
P2 C2 H2B 107.9(4) . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 P3 119.6(8) . . ?
C4 C3 H3A 107.4(7) . . ?
P3 C3 H3A 107.4(4) . . ?
C4 C3 H3B 107.4(6) . . ?
P3 C3 H3B 107.4(4) . . ?
H3A C3 H3B 107.0 . . ?
C3 C4 C5 107.3(10) . . ?
C3 C4 C2 111.8(11) . . ?
C5 C4 C2 107.4(10) . . ?
C3 C4 C1 111.4(10) . . ?
C5 C4 C1 107.6(10) . . ?
C2 C4 C1 111.1(11) . . ?
C4 C5 H5A 109.5(7) . . ?
C4 C5 H5B 109.5(7) . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5(7) . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 H6 120.0(3) . . ?
C11 C6 H6 120.0(3) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 P1 122.2(5) . . ?
C6 C11 P1 117.7(5) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 H12 120.0(3) . . ?
C17 C12 H12 120.0(3) . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 P1 124.2(5) . . ?
C12 C17 P1 115.8(5) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 H18 120.0(3) . . ?
C23 C18 H18 120.0(3) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 P2 120.0(6) . . ?
C18 C23 P2 120.0(6) . . ?
C25 C24 C29 120.0 . . ?
C25 C24 H24 120.0(3) . . ?
C29 C24 H24 120.0(3) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 P2 121.4(5) . . ?
C24 C29 P2 118.6(5) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 H30 120.0(3) . . ?
C35 C30 H30 120.0(3) . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 P3 121.7(5) . . ?
C30 C35 P3 118.3(5) . . ?
C37 C36 C41 120.0 . . ?
C37 C36 H36 120.0(2) . . ?
C41 C36 H36 120.0(2) . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C36 120.0 . . ?
C40 C41 P3 116.4(4) . . ?
C36 C41 P3 123.6(4) . . ?
C53 O1 C51 84.0(100) . . ?
C53 O1 C54 122.2(100) . 2_564 ?
C51 O1 C54 101.2(100) . 2_564 ?
C53 O1 C52 21.1(79) . 6_655 ?
C51 O1 C52 89.8(99) . 6_655 ?
C54 O1 C52 140.7(94) 2_564 6_655 ?
O1 C51 C53 43.4(73) . . ?
O1 C51 C54 40.8(71) . 2_564 ?
C53 C51 C54 71.7(75) . 2_564 ?
O1 C51 C52 82.8(96) . . ?
C53 C51 C52 120.1(89) . . ?
C54 C51 C52 48.4(48) 2_564 . ?
O1 C53 C52 141.6(100) . 6_655 ?
O1 C53 C51 52.6(81) . . ?
C52 C53 C51 127.2(100) 6_655 . ?
O1 C53 C54 32.1(80) . 2_564 ?
C52 C53 C54 164.6(93) 6_655 2_564 ?
C51 C53 C54 63.6(71) . 2_564 ?
O1 C53 C54 109.2(100) . . ?
C52 C53 C54 47.4(61) 6_655 . ?
C51 C53 C54 147.9(86) . . ?
C54 C53 C54 117.3(63) 2_564 . ?
O1 C54 C52 105.8(88) 6_655 6_655 ?
O1 C54 C51 38.0(69) 6_655 6_655 ?
C52 C54 C51 76.2(61) 6_655 6_655 ?
O1 C54 C53 25.7(61) 6_655 6_655 ?
C52 C54 C53 120.9(68) 6_655 6_655 ?
C51 C54 C53 44.7(54) 6_655 6_655 ?
O1 C54 C53 137.9(85) 6_655 . ?
C52 C54 C53 32.2(40) 6_655 . ?
C51 C54 C53 104.7(68) 6_655 . ?
C53 C54 C53 147.3(65) 6_655 . ?
C53 C52 C54 100.4(83) 2_564 2_564 ?
C53 C52 O1 17.3(61) 2_564 2_564 ?
C54 C52 O1 92.5(58) 2_564 2_564 ?
C53 C52 C51 144.5(92) 2_564 . ?
C54 C52 C51 55.4(52) 2_564 . ?
O1 C52 C51 145.7(65) 2_564 . ?
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 P3 2.196(4) . ?
Co1 P2 2.234(4) . ?
Co1 Cl1 2.252(3) . ?
Co1 P1 2.256(4) . ?
Co1 Cl2 2.268(4) . ?
P1 C1 1.833(13) . ?
P1 C11 1.845(6) . ?
P1 C17 1.852(7) . ?
P2 C29 1.827(7) . ?
P2 C23 1.844(8) . ?
P2 C2 1.871(13) . ?
P3 C35 1.841(6) . ?
P3 C41 1.846(7) . ?
P3 C3 1.853(11) . ?
C1 C4 1.57(2) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C4 1.53(2) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C4 1.51(2) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C5 1.52(2) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C7 1.39 . ?
C6 C11 1.39 . ?
C6 H6 0.93 . ?
C7 C8 1.39 . ?
C7 H7 0.93 . ?
C8 C9 1.39 . ?
C8 H8 0.93 . ?
C9 C10 1.39 . ?
C9 H9 0.93 . ?
C10 C11 1.39 . ?
C10 H10 0.93 . ?
C12 C13 1.39 . ?
C12 C17 1.39 . ?
C12 H12 0.93 . ?
C13 C14 1.39 . ?
C13 H13 0.93 . ?
C14 C15 1.39 . ?
C14 H14 0.93 . ?
C15 C16 1.39 . ?
C15 H15 0.93 . ?
C16 C17 1.39 . ?
C16 H16 0.93 . ?
C18 C19 1.39 . ?
C18 C23 1.39 . ?
C18 H18 0.93 . ?
C19 C20 1.39 . ?
C19 H19 0.93 . ?
C20 C21 1.39 . ?
C20 H20 0.93 . ?
C21 C22 1.39 . ?
C21 H21 0.93 . ?
C22 C23 1.39 . ?
C22 H22 0.93 . ?
C24 C25 1.39 . ?
C24 C29 1.39 . ?
C24 H24 0.93 . ?
C25 C26 1.39 . ?
C25 H25 0.93 . ?
C26 C27 1.39 . ?
C26 H26 0.93 . ?
C27 C28 1.39 . ?
C27 H27 0.93 . ?
C28 C29 1.39 . ?
C28 H28 0.93 . ?
C30 C31 1.39 . ?
C30 C35 1.39 . ?
C30 H30 0.93 . ?
C31 C32 1.39 . ?
C31 H31 0.93 . ?
C32 C33 1.39 . ?
C32 H32 0.93 . ?
C33 C34 1.39 . ?
C33 H33 0.93 . ?
C34 C35 1.39 . ?
C34 H34 0.93 . ?
C36 C37 1.39 . ?
C36 C41 1.39 . ?
C36 H36 0.93 . ?
C37 C38 1.39 . ?
C37 H37 0.93 . ?
C38 C39 1.39 . ?
C38 H38 0.93 . ?
C39 C40 1.39 . ?
C39 H39 0.93 . ?
C40 C41 1.39 . ?
C40 H40 0.93 . ?
O1 C53 0.86(10) . ?
O1 C51 0.99(11) . ?
O1 C54 1.05(10) 2_564 ?
O1 C52 1.79(11) 6_655 ?
C51 C53 1.24(13) . ?
C51 C54 1.58(13) 2_564 ?
C51 C52 1.86(13) . ?
C53 C52 1.04(10) 6_655 ?
C53 C54 1.67(13) 2_564 ?
C53 C54 1.92(12) . ?
C54 O1 1.05(10) 6_655 ?
C54 C52 1.43(10) 6_655 ?
C54 C51 1.58(13) 6_655 ?
C54 C53 1.67(13) 6_655 ?
C52 C53 1.04(10) 2_564 ?
C52 C54 1.43(10) 2_564 ?
C52 O1 1.79(11) 2_564 ?
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
P3 Co1 P1 C1 60.2(5) . . . . ?
P2 Co1 P1 C1 -28.4(5) . . . . ?
Cl1 Co1 P1 C1 -120.0(5) . . . . ?
Cl2 Co1 P1 C1 147.2(5) . . . . ?
P3 Co1 P1 C11 -176.1(4) . . . . ?
P2 Co1 P1 C11 95.4(4) . . . . ?
Cl1 Co1 P1 C11 3.7(4) . . . . ?
Cl2 Co1 P1 C11 -89.0(4) . . . . ?
P3 Co1 P1 C17 -57.6(3) . . . . ?
P2 Co1 P1 C17 -146.1(3) . . . . ?
Cl1 Co1 P1 C17 122.2(3) . . . . ?
Cl2 Co1 P1 C17 29.4(4) . . . . ?
P3 Co1 P2 C29 74.4(3) . . . . ?
Cl1 Co1 P2 C29 -102.0(3) . . . . ?
P1 Co1 P2 C29 163.3(3) . . . . ?
Cl2 Co1 P2 C29 -12.6(4) . . . . ?
P3 Co1 P2 C23 -166.5(4) . . . . ?
Cl1 Co1 P2 C23 17.1(4) . . . . ?
P1 Co1 P2 C23 -77.6(4) . . . . ?
Cl2 Co1 P2 C23 106.5(4) . . . . ?
P3 Co1 P2 C2 -45.3(5) . . . . ?
Cl1 Co1 P2 C2 138.3(5) . . . . ?
P1 Co1 P2 C2 43.6(5) . . . . ?
Cl2 Co1 P2 C2 -132.3(5) . . . . ?
P2 Co1 P3 C35 -62.9(4) . . . . ?
Cl1 Co1 P3 C35 23.7(27) . . . . ?
P1 Co1 P3 C35 -159.2(3) . . . . ?
Cl2 Co1 P3 C35 66.2(3) . . . . ?
P2 Co1 P3 C41 177.7(4) . . . . ?
Cl1 Co1 P3 C41 -95.7(26) . . . . ?
P1 Co1 P3 C41 81.4(4) . . . . ?
Cl2 Co1 P3 C41 -53.3(4) . . . . ?
P2 Co1 P3 C3 56.6(5) . . . . ?
Cl1 Co1 P3 C3 143.2(25) . . . . ?
P1 Co1 P3 C3 -39.7(5) . . . . ?
Cl2 Co1 P3 C3 -174.3(5) . . . . ?
C11 P1 C1 C4 -157.3(9) . . . . ?
C17 P1 C1 C4 97.4(10) . . . . ?
Co1 P1 C1 C4 -25.5(11) . . . . ?
C29 P2 C2 C4 -131.7(9) . . . . ?
C23 P2 C2 C4 121.9(10) . . . . ?
Co1 P2 C2 C4 -7.4(11) . . . . ?
C35 P3 C3 C4 108.6(10) . . . . ?
C41 P3 C3 C4 -148.1(9) . . . . ?
Co1 P3 C3 C4 -17.6(11) . . . . ?
P3 C3 C4 C5 -169.9(9) . . . . ?
P3 C3 C4 C2 -52.4(13) . . . . ?
P3 C3 C4 C1 72.6(13) . . . . ?
P2 C2 C4 C3 66.2(12) . . . . ?
P2 C2 C4 C5 -176.3(8) . . . . ?
P2 C2 C4 C1 -58.9(13) . . . . ?
P1 C1 C4 C3 -45.4(14) . . . . ?
P1 C1 C4 C5 -162.7(10) . . . . ?
P1 C1 C4 C2 80.0(13) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C9 C10 C11 P1 -175.3(6) . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C7 C6 C11 P1 175.5(6) . . . . ?
C1 P1 C11 C10 -4.7(7) . . . . ?
C17 P1 C11 C10 103.8(5) . . . . ?
Co1 P1 C11 C10 -131.2(4) . . . . ?
C1 P1 C11 C6 179.9(6) . . . . ?
C17 P1 C11 C6 -71.6(5) . . . . ?
Co1 P1 C11 C6 53.4(5) . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C12 0.0 . . . . ?
C15 C16 C17 P1 -179.4(7) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C13 C12 C17 P1 179.4(7) . . . . ?
C1 P1 C17 C16 4.4(7) . . . . ?
C11 P1 C17 C16 -104.7(6) . . . . ?
Co1 P1 C17 C16 126.0(5) . . . . ?
C1 P1 C17 C12 -174.9(5) . . . . ?
C11 P1 C17 C12 76.0(5) . . . . ?
Co1 P1 C17 C12 -53.4(5) . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C18 0.0 . . . . ?
C21 C22 C23 P2 180.0(8) . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C19 C18 C23 P2 -180.0(8) . . . . ?
C29 P2 C23 C22 -161.1(6) . . . . ?
C2 P2 C23 C22 -51.7(7) . . . . ?
Co1 P2 C23 C22 73.6(6) . . . . ?
C29 P2 C23 C18 18.8(7) . . . . ?
C2 P2 C23 C18 128.3(7) . . . . ?
Co1 P2 C23 C18 -106.4(6) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C24 0.0 . . . . ?
C27 C28 C29 P2 -177.0(7) . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C25 C24 C29 P2 177.1(7) . . . . ?
C23 P2 C29 C28 66.6(6) . . . . ?
C2 P2 C29 C28 -41.6(7) . . . . ?
Co1 P2 C29 C28 -164.9(4) . . . . ?
C23 P2 C29 C24 -110.5(6) . . . . ?
C2 P2 C29 C24 141.3(7) . . . . ?
Co1 P2 C29 C24 18.0(6) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C33 C34 C35 P3 -179.9(7) . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C31 C30 C35 P3 179.9(6) . . . . ?
C41 P3 C35 C34 -126.6(5) . . . . ?
C3 P3 C35 C34 -20.0(6) . . . . ?
Co1 P3 C35 C34 102.9(5) . . . . ?
C41 P3 C35 C30 53.5(5) . . . . ?
C3 P3 C35 C30 160.2(5) . . . . ?
Co1 P3 C35 C30 -76.9(5) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C39 C40 C41 P3 -179.0(6) . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C36 C41 P3 179.0(7) . . . . ?
C35 P3 C41 C40 61.2(5) . . . . ?
C3 P3 C41 C40 -46.4(6) . . . . ?
Co1 P3 C41 C40 -171.1(4) . . . . ?
C35 P3 C41 C36 -117.8(5) . . . . ?
C3 P3 C41 C36 134.6(6) . . . . ?
Co1 P3 C41 C36 9.9(7) . . . . ?
C53 O1 C51 C53 0.00(10) . . . . ?
C54 O1 C51 C53 121.7(138) 2_564 . . . ?
C52 O1 C51 C53 -20.3(75) 6_655 . . . ?
C53 O1 C51 C54 -121.7(138) . . . 2_564 ?
C54 O1 C51 C54 0.0(2) 2_564 . . 2_564 ?
C52 O1 C51 C54 -142.0(106) 6_655 . . 2_564 ?
C53 O1 C51 C52 -150.4(96) . . . . ?
C54 O1 C51 C52 -28.7(94) 2_564 . . . ?
C52 O1 C51 C52 -170.8(57) 6_655 . . . ?
C51 O1 C53 C52 -105.1(212) . . . 6_655 ?
C54 O1 C53 C52 155.4(154) 2_564 . . 6_655 ?
C52 O1 C53 C52 0.0(2) 6_655 . . 6_655 ?
C51 O1 C53 C51 0.00(8) . . . . ?
C54 O1 C53 C51 -99.5(157) 2_564 . . . ?
C52 O1 C53 C51 105.1(212) 6_655 . . . ?
C51 O1 C53 C54 99.5(157) . . . 2_564 ?
C54 O1 C53 C54 0.00(7) 2_564 . . 2_564 ?
C52 O1 C53 C54 -155.4(154) 6_655 . . 2_564 ?
C51 O1 C53 C54 -149.6(93) . . . . ?
C54 O1 C53 C54 110.9(121) 2_564 . . . ?
C52 O1 C53 C54 -44.5(169) 6_655 . . . ?
O1 C51 C53 O1 0.00(13) . . . . ?
C54 C51 C53 O1 35.9(97) 2_564 . . . ?
C52 C51 C53 O1 34.5(115) . . . . ?
O1 C51 C53 C52 131.1(174) . . . 6_655 ?
C54 C51 C53 C52 167.0(124) 2_564 . . 6_655 ?
C52 C51 C53 C52 165.6(105) . . . 6_655 ?
O1 C51 C53 C54 -35.9(97) . . . 2_564 ?
C54 C51 C53 C54 0.00(7) 2_564 . . 2_564 ?
C52 C51 C53 C54 -1.4(73) . . . 2_564 ?
O1 C51 C53 C54 63.9(183) . . . . ?
C54 C51 C53 C54 99.8(159) 2_564 . . . ?
C52 C51 C53 C54 98.4(165) . . . . ?
O1 C53 C54 O1 150.0(155) . . . 6_655 ?
C52 C53 C54 O1 6.3(140) 6_655 . . 6_655 ?
C51 C53 C54 O1 101.0(215) . . . 6_655 ?
C54 C53 C54 O1 -176.0(99) 2_564 . . 6_655 ?
O1 C53 C54 C52 143.8(151) . . . 6_655 ?
C52 C53 C54 C52 0.0(2) 6_655 . . 6_655 ?
C51 C53 C54 C52 94.7(185) . . . 6_655 ?
C54 C53 C54 C52 177.8(111) 2_564 . . 6_655 ?
O1 C53 C54 C51 172.3(102) . . . 6_655 ?
C52 C53 C54 C51 28.6(89) 6_655 . . 6_655 ?
C51 C53 C54 C51 123.3(164) . . . 6_655 ?
C54 C53 C54 C51 -153.7(60) 2_564 . . 6_655 ?
O1 C53 C54 C53 -169.9(105) . . . 6_655 ?
C52 C53 C54 C53 46.3(160) 6_655 . . 6_655 ?
C51 C53 C54 C53 141.0(183) . . . 6_655 ?
C54 C53 C54 C53 -135.9(67) 2_564 . . 6_655 ?
O1 C51 C52 C53 78.7(172) . . . 2_564 ?
C53 C51 C52 C53 55.6(166) . . . 2_564 ?
C54 C51 C52 C53 53.8(146) 2_564 . . 2_564 ?
O1 C51 C52 C54 24.9(84) . . . 2_564 ?
C53 C51 C52 C54 1.8(93) . . . 2_564 ?
C54 C51 C52 C54 0.00(9) 2_564 . . 2_564 ?
O1 C51 C52 O1 48.2(131) . . . 2_564 ?
C53 C51 C52 O1 25.2(168) . . . 2_564 ?
C54 C51 C52 O1 23.4(107) 2_564 . . 2_564 ?
