#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/02/7050202.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_7050202
loop_
_publ_author_name
'Golovko, Vladimir B.'
'Hope-Weeks, Louisa J.'
'Mays, Martin J.'
'McPartlin, Mary'
'Sloan, Anna M.'
'Woods, Anthony D.'
_publ_section_title
;
 Synthesis of cobalt-containing cyclophanes, and the formation of an
 unprecedented seven-membered cyclic diyneElectronic supplementary
 information (ESI) available: crystallographic data for complexes 8 and
 11. See http://www.rsc.org/suppdata/nj/b3/b310515f/
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              527
_journal_paper_doi               10.1039/b310515f
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C79.5 H70 Cl4 Co4 O10 P4'
_chemical_formula_weight         1686.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 118.245(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   40.5806(5)
_cell_length_b                   11.9801(2)
_cell_length_c                   36.1936(5)
_cell_measurement_temperature    180(2)
_cell_volume                     15500.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            52975
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.9462
_exptl_absorpt_correction_T_min  0.8156
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6904
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         13600
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0918P)²+63.6949P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                10536
_reflns_number_total             13600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310515f.txt
_cod_data_source_block           mm0133_COMPOUND_10
_cod_original_cell_volume        15500.8(4)
_cod_original_formula_sum        'C79.50 H70 Cl4 Co4 O10 P4'
_cod_database_code               7050202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.198524(16) 0.72024(5) 0.860770(19) 0.03329(17) Uani 1 1 d . . .
P1 P 0.17696(3) 0.50197(10) 0.79110(4) 0.0303(3) Uani 1 1 d . . .
O1 O 0.12015(11) 0.3683(3) 0.93055(11) 0.0521(9) Uani 1 1 d . . .
C1 C 0.14275(17) 0.3453(4) 0.91047(19) 0.0504(13) Uani 1 1 d . . .
C01 C 0.0000 0.3093(11) 0.7500 0.102(4) Uani 1 2 d SD . .
H01 H 0.005(5) 0.358(3) 0.7745(16) 0.122 Uiso 0.50 1 d PD . .
Co2 Co 0.144466(16) 0.64416(5) 0.797565(19) 0.03167(16) Uani 1 1 d . . .
P2 P 0.24072(3) 0.58907(11) 0.86988(4) 0.0342(3) Uani 1 1 d . . .
O2 O 0.14743(11) 0.4736(4) 1.00776(14) 0.0482(10) Uani 1 1 d . . .
HO2 H 0.1418(13) 0.443(4) 0.9906(15) 0.017(14) Uiso 1 1 d . . .
C2 C 0.14781(13) 0.4488(4) 0.89176(16) 0.0397(11) Uani 1 1 d . . .
C02 C 0.2802(2) 0.1484(8) 0.9204(2) 0.098(3) Uani 1 1 d . . .
H02A H 0.3020 0.1068 0.9424 0.118 Uiso 1 1 calc R . .
Co3 Co 0.018316(15) 0.83280(5) 0.905702(18) 0.02811(16) Uani 1 1 d . . .
P3 P 0.00179(3) 0.74715(9) 0.94983(3) 0.0280(2) Uani 1 1 d . . .
C3 C 0.15178(12) 0.5334(4) 0.87672(14) 0.0318(10) Uani 1 1 d . . .
Co4 Co 0.011150(16) 0.66999(5) 0.860410(18) 0.03081(16) Uani 1 1 d . . .
P4 P -0.00916(3) 0.55553(9) 0.89274(3) 0.0277(2) Uani 1 1 d . . .
C4 C 0.15704(12) 0.6259(4) 0.85654(14) 0.0321(10) Uani 1 1 d . . .
C5 C 0.14493(12) 0.7322(4) 0.84399(15) 0.0347(10) Uani 1 1 d . . .
C6 C 0.12150(14) 0.8211(4) 0.84992(19) 0.0454(12) Uani 1 1 d . . .
C7 C 0.13776(16) 0.8423(6) 0.89925(19) 0.0630(17) Uani 1 1 d . . .
H7A H 0.1633 0.8715 0.9110 0.094 Uiso 1 1 calc R . .
H7B H 0.1380 0.7719 0.9131 0.094 Uiso 1 1 calc R . .
H7C H 0.1219 0.8965 0.9037 0.094 Uiso 1 1 calc R . .
C8 C 0.12312(17) 0.9301(4) 0.8291(2) 0.0599(16) Uani 1 1 d . . .
H8A H 0.1134 0.9180 0.7990 0.090 Uiso 1 1 calc R . .
H8B H 0.1491 0.9559 0.8415 0.090 Uiso 1 1 calc R . .
H8C H 0.1079 0.9867 0.8336 0.090 Uiso 1 1 calc R . .
C9 C 0.08252(13) 0.7774(4) 0.83490(17) 0.0419(11) Uani 1 1 d . . .
H9A H 0.0845 0.7026 0.8474 0.050 Uiso 1 1 calc R . .
H9B H 0.0710 0.7671 0.8041 0.050 Uiso 1 1 calc R . .
C10 C 0.05598(15) 0.8462(4) 0.84396(18) 0.0465(13) Uani 1 1 d . . .
C11 C 0.03950(14) 0.9384(4) 0.82310(17) 0.0454(12) Uani 1 1 d . . .
H11A H 0.0207 0.9734 0.8276 0.054 Uiso 1 1 calc R . .
H11B H 0.0465 0.9694 0.8037 0.054 Uiso 1 1 calc R . .
Cl11 Cl -0.03963(8) 0.2277(3) 0.73621(8) 0.1369(10) Uani 1 1 d . . .
C12 C 0.04531(12) 0.7969(4) 0.87425(15) 0.0324(10) Uani 1 1 d . . .
C13 C 0.05668(11) 0.7275(3) 0.90808(14) 0.0301(9) Uani 1 1 d . . .
C14 C 0.08892(12) 0.6790(4) 0.94050(15) 0.0323(10) Uani 1 1 d . . .
C15 C 0.11552(12) 0.6370(4) 0.96914(14) 0.0342(10) Uani 1 1 d . . .
C16 C 0.15101(13) 0.5909(4) 1.00334(15) 0.0402(11) Uani 1 1 d . . .
C17 C 0.15869(18) 0.6412(6) 1.04504(18) 0.0636(17) Uani 1 1 d . . .
H17A H 0.1378 0.6244 1.0506 0.095 Uiso 1 1 calc R . .
H17B H 0.1614 0.7222 1.0441 0.095 Uiso 1 1 calc R . .
H17C H 0.1818 0.6094 1.0674 0.095 Uiso 1 1 calc R . .
C18 C 0.18267(13) 0.6140(5) 0.99319(18) 0.0537(14) Uani 1 1 d . . .
H18A H 0.1768 0.5805 0.9661 0.081 Uiso 1 1 calc R . .
H18B H 0.2059 0.5817 1.0151 0.081 Uiso 1 1 calc R . .
H18C H 0.1857 0.6948 0.9919 0.081 Uiso 1 1 calc R . .
C19 C 0.1229(3) 0.2573(6) 0.8765(3) 0.101(3) Uani 1 1 d . . .
H19A H 0.0993 0.2878 0.8547 0.152 Uiso 1 1 calc R . .
H19B H 0.1178 0.1912 0.8890 0.152 Uiso 1 1 calc R . .
H19C H 0.1389 0.2363 0.8641 0.152 Uiso 1 1 calc R . .
C20 C 0.1802(2) 0.3044(6) 0.9461(3) 0.082(2) Uani 1 1 d . . .
H20A H 0.1917 0.3640 0.9669 0.123 Uiso 1 1 calc R . .
H20B H 0.1970 0.2840 0.9346 0.123 Uiso 1 1 calc R . .
H20C H 0.1759 0.2391 0.9595 0.123 Uiso 1 1 calc R . .
C21 C 0.21514(11) 0.4623(4) 0.84312(14) 0.0319(9) Uani 1 1 d . . .
H21A H 0.2047 0.4257 0.8598 0.038 Uiso 1 1 calc R . .
H21B H 0.2323 0.4090 0.8399 0.038 Uiso 1 1 calc R . .
Cl21 Cl 0.27676(11) 0.2644(3) 0.93695(13) 0.1698(14) Uani 1 1 d . . .
C22 C 0.15355(13) 0.3682(4) 0.77041(15) 0.0369(10) Uani 1 1 d . . .
Cl22 Cl 0.28652(7) 0.1720(4) 0.87733(8) 0.1496(14) Uani 1 1 d . . .
C23 C 0.12497(13) 0.3642(4) 0.72923(16) 0.0429(11) Uani 1 1 d . . .
H23A H 0.1180 0.4305 0.7129 0.051 Uiso 1 1 calc R . .
Cl23 Cl 0.23835(8) 0.0801(3) 0.90939(10) 0.1520(13) Uani 1 1 d . . .
C24 C 0.10654(14) 0.2656(5) 0.71166(17) 0.0485(13) Uani 1 1 d . . .
H24A H 0.0873 0.2643 0.6833 0.058 Uiso 1 1 calc R . .
C25 C 0.11596(16) 0.1694(5) 0.7351(2) 0.0542(14) Uani 1 1 d . . .
H25A H 0.1030 0.1019 0.7232 0.065 Uiso 1 1 calc R . .
C26 C 0.14423(19) 0.1714(5) 0.7758(2) 0.0649(17) Uani 1 1 d . . .
H26A H 0.1511 0.1048 0.7920 0.078 Uiso 1 1 calc R . .
C27 C 0.16275(17) 0.2700(5) 0.79334(18) 0.0543(14) Uani 1 1 d . . .
H27A H 0.1821 0.2704 0.8216 0.065 Uiso 1 1 calc R . .
C28 C 0.20242(11) 0.5222(4) 0.76124(13) 0.0314(9) Uani 1 1 d . . .
C29 C 0.20958(12) 0.6293(4) 0.75221(14) 0.0354(10) Uani 1 1 d . . .
H29A H 0.1995 0.6917 0.7596 0.042 Uiso 1 1 calc R . .
C30 C 0.23147(13) 0.6460(4) 0.73249(15) 0.0405(11) Uani 1 1 d . . .
H30A H 0.2363 0.7197 0.7266 0.049 Uiso 1 1 calc R . .
C31 C 0.24615(14) 0.5558(5) 0.72149(16) 0.0443(12) Uani 1 1 d . . .
H31A H 0.2614 0.5673 0.7084 0.053 Uiso 1 1 calc R . .
C32 C 0.23857(13) 0.4481(4) 0.72956(16) 0.0428(12) Uani 1 1 d . . .
H32A H 0.2485 0.3859 0.7218 0.051 Uiso 1 1 calc R . .
C33 C 0.21661(12) 0.4314(4) 0.74886(15) 0.0377(10) Uani 1 1 d . . .
H33A H 0.2111 0.3575 0.7538 0.045 Uiso 1 1 calc R . .
C34 C 0.27567(12) 0.6077(4) 0.85175(15) 0.0405(11) Uani 1 1 d . . .
C35 C 0.28745(13) 0.7155(5) 0.84975(16) 0.0486(13) Uani 1 1 d . . .
H35A H 0.2776 0.7774 0.8577 0.058 Uiso 1 1 calc R . .
C36 C 0.31393(14) 0.7321(6) 0.83590(18) 0.0588(17) Uani 1 1 d . . .
H36A H 0.3218 0.8056 0.8341 0.071 Uiso 1 1 calc R . .
C37 C 0.32852(15) 0.6432(7) 0.82497(19) 0.070(2) Uani 1 1 d . . .
H37A H 0.3464 0.6556 0.8154 0.084 Uiso 1 1 calc R . .
C38 C 0.31785(15) 0.5377(7) 0.8275(2) 0.0668(18) Uani 1 1 d . . .
H38A H 0.3282 0.4765 0.8198 0.080 Uiso 1 1 calc R . .
C39 C 0.29156(14) 0.5188(5) 0.84158(18) 0.0536(14) Uani 1 1 d . . .
H39A H 0.2846 0.4446 0.8441 0.064 Uiso 1 1 calc R . .
C40 C 0.27021(13) 0.5431(4) 0.92409(15) 0.0411(11) Uani 1 1 d . . .
C41 C 0.25313(15) 0.5177(5) 0.94876(17) 0.0535(14) Uani 1 1 d . . .
H41A H 0.2266 0.5199 0.9367 0.064 Uiso 1 1 calc R . .
C42 C 0.27430(18) 0.4898(6) 0.99010(19) 0.0646(16) Uani 1 1 d . . .
H42A H 0.2624 0.4727 1.0065 0.078 Uiso 1 1 calc R . .
C43 C 0.31266(17) 0.4861(5) 1.00814(18) 0.0621(16) Uani 1 1 d . . .
H43A H 0.3270 0.4662 1.0368 0.075 Uiso 1 1 calc R . .
C44 C 0.32999(17) 0.5109(6) 0.9851(2) 0.0659(17) Uani 1 1 d . . .
H44A H 0.3565 0.5091 0.9978 0.079 Uiso 1 1 calc R . .
C45 C 0.30908(14) 0.5390(5) 0.94271(18) 0.0528(14) Uani 1 1 d . . .
H45A H 0.3214 0.5554 0.9266 0.063 Uiso 1 1 calc R . .
C46 C 0.00997(12) 0.5971(4) 0.94815(13) 0.0298(9) Uani 1 1 d . . .
H46A H -0.0025 0.5548 0.9615 0.036 Uiso 1 1 calc R . .
H46B H 0.0371 0.5810 0.9635 0.036 Uiso 1 1 calc R . .
C47 C 0.02992(11) 0.7812(3) 1.00571(13) 0.0288(9) Uani 1 1 d . . .
C48 C 0.01428(12) 0.8131(4) 1.03094(14) 0.0357(10) Uani 1 1 d . . .
H48A H -0.0121 0.8140 1.0197 0.043 Uiso 1 1 calc R . .
C49 C 0.03677(14) 0.8437(4) 1.07232(16) 0.0398(11) Uani 1 1 d . . .
H49A H 0.0256 0.8655 1.0891 0.048 Uiso 1 1 calc R . .
C50 C 0.07507(14) 0.8427(4) 1.08943(15) 0.0398(11) Uani 1 1 d . . .
H50A H 0.0903 0.8633 1.1179 0.048 Uiso 1 1 calc R . .
C51 C 0.09136(13) 0.8110(4) 1.06446(15) 0.0403(11) Uani 1 1 d . . .
H51A H 0.1178 0.8108 1.0759 0.048 Uiso 1 1 calc R . .
C52 C 0.06894(13) 0.7801(4) 1.02322(15) 0.0375(10) Uani 1 1 d . . .
H52A H 0.0801 0.7577 1.0065 0.045 Uiso 1 1 calc R . .
C53 C -0.04550(12) 0.7592(4) 0.94359(14) 0.0328(10) Uani 1 1 d . . .
C54 C -0.06245(12) 0.6745(4) 0.95538(14) 0.0360(10) Uani 1 1 d . . .
H54A H -0.0500 0.6052 0.9653 0.043 Uiso 1 1 calc R . .
C55 C -0.09754(13) 0.6918(4) 0.95259(16) 0.0435(12) Uani 1 1 d . . .
H55A H -0.1092 0.6334 0.9599 0.052 Uiso 1 1 calc R . .
C56 C -0.11540(15) 0.7933(5) 0.93930(19) 0.0536(14) Uani 1 1 d . . .
H56A H -0.1390 0.8054 0.9382 0.064 Uiso 1 1 calc R . .
C57 C -0.09903(15) 0.8766(5) 0.9277(2) 0.0558(15) Uani 1 1 d . . .
H57A H -0.1115 0.9460 0.9181 0.067 Uiso 1 1 calc R . .
C58 C -0.06403(14) 0.8595(4) 0.92994(18) 0.0460(12) Uani 1 1 d . . .
H58A H -0.0529 0.9179 0.9220 0.055 Uiso 1 1 calc R . .
C59 C -0.05921(12) 0.5422(4) 0.87592(13) 0.0303(9) Uani 1 1 d . . .
C60 C -0.07332(12) 0.4539(4) 0.88912(15) 0.0356(10) Uani 1 1 d . . .
H60A H -0.0570 0.3957 0.9054 0.043 Uiso 1 1 calc R . .
C61 C -0.11066(13) 0.4497(4) 0.87883(16) 0.0408(11) Uani 1 1 d . . .
H61A H -0.1201 0.3884 0.8876 0.049 Uiso 1 1 calc R . .
C62 C -0.13440(13) 0.5358(4) 0.85545(16) 0.0429(12) Uani 1 1 d . . .
H62A H -0.1600 0.5340 0.8488 0.051 Uiso 1 1 calc R . .
C63 C -0.12106(12) 0.6235(4) 0.84185(15) 0.0391(11) Uani 1 1 d . . .
H63A H -0.1374 0.6818 0.8258 0.047 Uiso 1 1 calc R . .
C64 C -0.08355(12) 0.6267(4) 0.85167(14) 0.0358(10) Uani 1 1 d . . .
H64A H -0.0744 0.6866 0.8418 0.043 Uiso 1 1 calc R . .
C65 C 0.00587(12) 0.4113(4) 0.89435(14) 0.0302(9) Uani 1 1 d . . .
C66 C 0.03572(13) 0.3634(4) 0.92918(15) 0.0363(10) Uani 1 1 d . . .
H66A H 0.0474 0.4035 0.9549 0.044 Uiso 1 1 calc R . .
C67 C 0.04854(14) 0.2585(4) 0.92683(17) 0.0417(11) Uani 1 1 d . . .
H67A H 0.0688 0.2269 0.9509 0.050 Uiso 1 1 calc R . .
C68 C 0.03220(15) 0.1992(4) 0.88976(18) 0.0462(12) Uani 1 1 d . . .
H68A H 0.0414 0.1273 0.8882 0.055 Uiso 1 1 calc R . .
C69 C 0.00237(15) 0.2449(4) 0.85493(17) 0.0455(12) Uani 1 1 d . . .
H69A H -0.0093 0.2039 0.8295 0.055 Uiso 1 1 calc R . .
C70 C -0.01040(14) 0.3501(4) 0.85717(15) 0.0384(11) Uani 1 1 d . . .
H70A H -0.0306 0.3813 0.8329 0.046 Uiso 1 1 calc R . .
O101 O 0.20852(11) 0.9100(3) 0.81637(15) 0.0635(11) Uani 1 1 d . . .
C101 C 0.20612(14) 0.8358(5) 0.83469(18) 0.0446(12) Uani 1 1 d . . .
O102 O 0.23241(13) 0.7950(4) 0.94814(14) 0.0766(13) Uani 1 1 d . . .
C102 C 0.21874(15) 0.7672(5) 0.91354(18) 0.0495(13) Uani 1 1 d . . .
O201 O 0.07216(10) 0.5292(3) 0.75992(14) 0.0604(11) Uani 1 1 d . . .
C201 C 0.10026(14) 0.5756(4) 0.77441(16) 0.0427(12) Uani 1 1 d . . .
O202 O 0.13089(11) 0.8175(3) 0.73439(12) 0.0583(10) Uani 1 1 d . . .
C202 C 0.13643(13) 0.7488(4) 0.75823(16) 0.0420(11) Uani 1 1 d . . .
O301 O -0.04638(11) 0.9631(4) 0.84616(12) 0.0610(11) Uani 1 1 d . . .
C301 C -0.02138(14) 0.9123(4) 0.87001(15) 0.0395(11) Uani 1 1 d . . .
O302 O 0.06699(12) 1.0012(3) 0.96419(14) 0.0701(13) Uani 1 1 d . . .
C302 C 0.04734(13) 0.9367(4) 0.94065(16) 0.0402(11) Uani 1 1 d . . .
O401 O -0.04592(11) 0.7661(4) 0.78141(12) 0.0621(11) Uani 1 1 d . . .
C401 C -0.02560(14) 0.7233(4) 0.81184(16) 0.0430(12) Uani 1 1 d . . .
O402 O 0.04435(15) 0.4975(4) 0.83188(19) 0.0900(18) Uani 1 1 d . . .
C402 C 0.03082(16) 0.5656(5) 0.84207(19) 0.0510(14) Uani 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'
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
C102 Co1 C101 102.5(3) . . ?
C102 Co1 C5 100.9(2) . . ?
C101 Co1 C5 102.9(2) . . ?
C102 Co1 C4 102.0(2) . . ?
C101 Co1 C4 139.4(2) . . ?
C5 Co1 C4 40.48(19) . . ?
C102 Co1 P2 97.63(19) . . ?
C101 Co1 P2 108.20(16) . . ?
C5 Co1 P2 139.14(14) . . ?
C4 Co1 P2 100.10(14) . . ?
C102 Co1 Co2 150.09(17) . . ?
C101 Co1 Co2 95.53(18) . . ?
C5 Co1 Co2 51.29(14) . . ?
C4 Co1 Co2 50.71(13) . . ?
P2 Co1 Co2 99.20(4) . . ?
C28 P1 C22 101.7(2) . . ?
C28 P1 C21 101.56(19) . . ?
C22 P1 C21 102.4(2) . . ?
C28 P1 Co2 119.15(15) . . ?
C22 P1 Co2 119.49(15) . . ?
C21 P1 Co2 109.98(15) . . ?
O1 C1 C2 109.4(4) . . ?
O1 C1 C19 108.6(5) . . ?
C2 C1 C19 110.3(5) . . ?
O1 C1 C20 104.6(5) . . ?
C2 C1 C20 110.9(5) . . ?
C19 C1 C20 113.0(6) . . ?
Cl11 C01 Cl11 111.7(7) . 2_556 ?
C201 Co2 C202 100.5(2) . . ?
C201 Co2 C4 98.4(2) . . ?
C202 Co2 C4 142.5(2) . . ?
C201 Co2 C5 104.4(2) . . ?
C202 Co2 C5 103.0(2) . . ?
C4 Co2 C5 40.53(19) . . ?
C201 Co2 P1 96.43(17) . . ?
C202 Co2 P1 110.00(16) . . ?
C4 Co2 P1 99.62(14) . . ?
C5 Co2 P1 136.69(14) . . ?
C201 Co2 Co1 149.26(17) . . ?
C202 Co2 Co1 102.91(17) . . ?
C4 Co2 Co1 51.23(13) . . ?
C5 Co2 Co1 50.95(13) . . ?
P1 Co2 Co1 93.94(4) . . ?
C40 P2 C34 101.3(2) . . ?
C40 P2 C21 103.6(2) . . ?
C34 P2 C21 104.6(2) . . ?
C40 P2 Co1 115.88(17) . . ?
C34 P2 Co1 122.01(17) . . ?
C21 P2 Co1 107.58(14) . . ?
C3 C2 C1 179.4(6) . . ?
Cl21 C02 Cl22 106.4(6) . . ?
Cl21 C02 Cl23 104.7(5) . . ?
Cl22 C02 Cl23 114.5(5) . . ?
C302 Co3 C301 102.1(2) . . ?
C302 Co3 C12 101.7(2) . . ?
C301 Co3 C12 104.9(2) . . ?
C302 Co3 C13 100.0(2) . . ?
C301 Co3 C13 142.5(2) . . ?
C12 Co3 C13 40.60(18) . . ?
C302 Co3 P3 97.74(17) . . ?
C301 Co3 P3 106.63(16) . . ?
C12 Co3 P3 138.26(13) . . ?
C13 Co3 P3 99.89(13) . . ?
C302 Co3 Co4 149.14(17) . . ?
C301 Co3 Co4 99.09(16) . . ?
C12 Co3 Co4 50.71(13) . . ?
C13 Co3 Co4 50.82(13) . . ?
P3 Co3 Co4 97.45(4) . . ?
C53 P3 C46 105.6(2) . . ?
C53 P3 C47 100.81(19) . . ?
C46 P3 C47 103.09(19) . . ?
C53 P3 Co3 121.61(16) . . ?
C46 P3 Co3 107.67(14) . . ?
C47 P3 Co3 116.18(14) . . ?
C2 C3 C4 174.6(5) . . ?
C402 Co4 C401 101.3(3) . . ?
C402 Co4 C12 104.7(2) . . ?
C401 Co4 C12 97.7(2) . . ?
C402 Co4 C13 100.0(2) . . ?
C401 Co4 C13 137.3(2) . . ?
C12 Co4 C13 40.82(18) . . ?
C402 Co4 P4 96.19(17) . . ?
C401 Co4 P4 113.23(15) . . ?
C12 Co4 P4 138.29(14) . . ?
C13 Co4 P4 100.68(13) . . ?
C402 Co4 Co3 150.62(19) . . ?
C401 Co4 Co3 98.66(17) . . ?
C12 Co4 Co3 51.03(13) . . ?
C13 Co4 Co3 51.25(12) . . ?
P4 Co4 Co3 95.45(4) . . ?
C65 P4 C59 103.3(2) . . ?
C65 P4 C46 105.0(2) . . ?
C59 P4 C46 102.43(19) . . ?
C65 P4 Co4 113.79(14) . . ?
C59 P4 Co4 120.89(15) . . ?
C46 P4 Co4 109.82(14) . . ?
C5 C4 C3 142.6(4) . . ?
C5 C4 Co2 70.5(3) . . ?
C3 C4 Co2 129.2(3) . . ?
C5 C4 Co1 69.5(3) . . ?
C3 C4 Co1 138.5(3) . . ?
Co2 C4 Co1 78.06(15) . . ?
C4 C5 C6 139.8(4) . . ?
C4 C5 Co1 70.0(3) . . ?
C6 C5 Co1 133.4(3) . . ?
C4 C5 Co2 69.0(3) . . ?
C6 C5 Co2 138.1(4) . . ?
Co1 C5 Co2 77.76(16) . . ?
C9 C6 C5 109.2(4) . . ?
C9 C6 C8 113.8(5) . . ?
C5 C6 C8 110.9(4) . . ?
C9 C6 C7 105.4(4) . . ?
C5 C6 C7 108.4(4) . . ?
C8 C6 C7 108.8(5) . . ?
C6 C9 C10 117.9(4) . . ?
C11 C10 C12 120.6(4) . . ?
C11 C10 C9 123.4(5) . . ?
C12 C10 C9 115.6(4) . . ?
C13 C12 C10 144.5(4) . . ?
C13 C12 Co4 69.8(3) . . ?
C10 C12 Co4 122.8(4) . . ?
C13 C12 Co3 70.0(3) . . ?
C10 C12 Co3 141.4(3) . . ?
Co4 C12 Co3 78.27(15) . . ?
C12 C13 C14 141.8(4) . . ?
C12 C13 Co4 69.4(3) . . ?
C14 C13 Co4 134.9(3) . . ?
C12 C13 Co3 69.4(2) . . ?
C14 C13 Co3 134.8(3) . . ?
Co4 C13 Co3 77.94(15) . . ?
C15 C14 C13 177.0(5) . . ?
C14 C15 C16 174.2(5) . . ?
O2 C16 C15 110.3(4) . . ?
O2 C16 C17 105.3(5) . . ?
C15 C16 C17 110.0(4) . . ?
O2 C16 C18 110.4(4) . . ?
C15 C16 C18 109.1(4) . . ?
C17 C16 C18 111.7(5) . . ?
P2 C21 P1 108.5(2) . . ?
C27 C22 C23 117.7(5) . . ?
C27 C22 P1 123.9(4) . . ?
C23 C22 P1 118.4(4) . . ?
C24 C23 C22 121.2(5) . . ?
C25 C24 C23 120.1(5) . . ?
C24 C25 C26 119.7(5) . . ?
C25 C26 C27 120.2(6) . . ?
C26 C27 C22 121.1(5) . . ?
C29 C28 C33 118.6(4) . . ?
C29 C28 P1 120.0(3) . . ?
C33 C28 P1 121.2(3) . . ?
C28 C29 C30 120.6(4) . . ?
C31 C30 C29 120.1(5) . . ?
C30 C31 C32 119.9(4) . . ?
C33 C32 C31 120.1(5) . . ?
C32 C33 C28 120.7(5) . . ?
C39 C34 C35 119.1(5) . . ?
C39 C34 P2 122.5(4) . . ?
C35 C34 P2 118.3(4) . . ?
C34 C35 C36 119.5(6) . . ?
C37 C36 C35 120.4(6) . . ?
C38 C37 C36 120.8(6) . . ?
C37 C38 C39 120.0(7) . . ?
C34 C39 C38 120.2(6) . . ?
C45 C40 C41 118.3(5) . . ?
C45 C40 P2 123.0(4) . . ?
C41 C40 P2 118.6(4) . . ?
C42 C41 C40 120.5(5) . . ?
C41 C42 C43 120.7(6) . . ?
C44 C43 C42 120.1(5) . . ?
C43 C44 C45 120.4(5) . . ?
C40 C45 C44 120.0(5) . . ?
P3 C46 P4 108.2(2) . . ?
C48 C47 C52 118.4(4) . . ?
C48 C47 P3 123.1(3) . . ?
C52 C47 P3 118.5(3) . . ?
C49 C48 C47 120.8(4) . . ?
C50 C49 C48 120.7(4) . . ?
C49 C50 C51 119.3(4) . . ?
C52 C51 C50 119.9(4) . . ?
C51 C52 C47 120.8(4) . . ?
C58 C53 C54 118.5(4) . . ?
C58 C53 P3 118.4(4) . . ?
C54 C53 P3 122.9(4) . . ?
C55 C54 C53 120.2(5) . . ?
C56 C55 C54 120.4(5) . . ?
C57 C56 C55 119.8(5) . . ?
C56 C57 C58 120.1(5) . . ?
C53 C58 C57 121.0(5) . . ?
C60 C59 C64 118.9(4) . . ?
C60 C59 P4 121.6(3) . . ?
C64 C59 P4 119.3(3) . . ?
C61 C60 C59 120.9(4) . . ?
C60 C61 C62 119.5(5) . . ?
C63 C62 C61 120.5(4) . . ?
C62 C63 C64 119.9(4) . . ?
C63 C64 C59 120.3(4) . . ?
C66 C65 C70 117.9(4) . . ?
C66 C65 P4 123.6(3) . . ?
C70 C65 P4 118.0(3) . . ?
C67 C66 C65 120.8(5) . . ?
C66 C67 C68 120.6(5) . . ?
C69 C68 C67 119.5(5) . . ?
C68 C69 C70 120.0(5) . . ?
C69 C70 C65 121.2(5) . . ?
O101 C101 Co1 175.5(5) . . ?
O102 C102 Co1 178.1(6) . . ?
O201 C201 Co2 178.5(5) . . ?
O202 C202 Co2 177.1(5) . . ?
O301 C301 Co3 177.7(4) . . ?
O302 C302 Co3 177.6(5) . . ?
O401 C401 Co4 172.0(4) . . ?
O402 C402 Co4 177.3(7) . . ?
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 C102 1.776(6) . ?
Co1 C101 1.783(5) . ?
Co1 C5 1.967(4) . ?
Co1 C4 1.972(4) . ?
Co1 P2 2.2307(13) . ?
Co1 Co2 2.4752(9) . ?
P1 C28 1.831(4) . ?
P1 C22 1.832(5) . ?
P1 C21 1.847(4) . ?
P1 Co2 2.2331(13) . ?
O1 C1 1.441(6) . ?
C1 C2 1.472(7) . ?
C1 C19 1.528(9) . ?
C1 C20 1.536(9) . ?
C01 Cl11 1.741(7) . ?
C01 Cl11 1.741(7) 2_556 ?
Co2 C201 1.781(5) . ?
Co2 C202 1.807(5) . ?
Co2 C4 1.958(4) . ?
Co2 C5 1.976(5) . ?
P2 C40 1.834(5) . ?
P2 C34 1.837(5) . ?
P2 C21 1.836(5) . ?
O2 C16 1.430(7) . ?
C2 C3 1.198(6) . ?
C02 Cl21 1.545(10) . ?
C02 Cl22 1.720(8) . ?
C02 Cl23 1.751(10) . ?
Co3 C302 1.769(5) . ?
Co3 C301 1.789(5) . ?
Co3 C12 1.965(4) . ?
Co3 C13 1.974(4) . ?
Co3 P3 2.2512(13) . ?
Co3 Co4 2.4749(8) . ?
P3 C53 1.829(4) . ?
P3 C46 1.834(4) . ?
P3 C47 1.837(4) . ?
C3 C4 1.398(6) . ?
Co4 C402 1.773(6) . ?
Co4 C401 1.800(6) . ?
Co4 C12 1.956(4) . ?
Co4 C13 1.962(4) . ?
Co4 P4 2.2005(12) . ?
P4 C65 1.824(4) . ?
P4 C59 1.830(4) . ?
P4 C46 1.844(4) . ?
C4 C5 1.363(7) . ?
C5 C6 1.509(7) . ?
C6 C9 1.503(7) . ?
C6 C8 1.524(7) . ?
C6 C7 1.604(8) . ?
C9 C10 1.510(7) . ?
C10 C11 1.327(7) . ?
C10 C12 1.479(7) . ?
C12 C13 1.367(6) . ?
C13 C14 1.405(6) . ?
C14 C15 1.197(6) . ?
C15 C16 1.491(6) . ?
C16 C17 1.514(7) . ?
C16 C18 1.520(7) . ?
C22 C27 1.385(7) . ?
C22 C23 1.390(7) . ?
C23 C24 1.382(7) . ?
C24 C25 1.372(8) . ?
C25 C26 1.375(9) . ?
C26 C27 1.382(8) . ?
C28 C29 1.388(7) . ?
C28 C33 1.400(7) . ?
C29 C30 1.393(6) . ?
C30 C31 1.381(7) . ?
C31 C32 1.389(7) . ?
C32 C33 1.382(6) . ?
C34 C39 1.382(8) . ?
C34 C35 1.391(8) . ?
C35 C36 1.398(7) . ?
C36 C37 1.364(10) . ?
C37 C38 1.354(10) . ?
C38 C39 1.400(8) . ?
C40 C45 1.393(7) . ?
C40 C41 1.399(7) . ?
C41 C42 1.368(8) . ?
C42 C43 1.375(9) . ?
C43 C44 1.354(9) . ?
C44 C45 1.398(8) . ?
C47 C48 1.389(6) . ?
C47 C52 1.400(6) . ?
C48 C49 1.384(7) . ?
C49 C50 1.374(7) . ?
C50 C51 1.401(7) . ?
C51 C52 1.381(7) . ?
C53 C58 1.379(7) . ?
C53 C54 1.400(7) . ?
C54 C55 1.395(6) . ?
C55 C56 1.381(8) . ?
C56 C57 1.370(8) . ?
C57 C58 1.399(7) . ?
C59 C60 1.390(6) . ?
C59 C64 1.396(6) . ?
C60 C61 1.380(6) . ?
C61 C62 1.392(7) . ?
C62 C63 1.375(7) . ?
C63 C64 1.390(6) . ?
C65 C66 1.393(6) . ?
C65 C70 1.394(6) . ?
C66 C67 1.378(7) . ?
C67 C68 1.380(7) . ?
C68 C69 1.382(8) . ?
C69 C70 1.379(7) . ?
O101 C101 1.141(6) . ?
O102 C102 1.153(7) . ?
O201 C201 1.148(6) . ?
O202 C202 1.135(6) . ?
O301 C301 1.147(6) . ?
O302 C302 1.147(6) . ?
O401 C401 1.139(6) . ?
O402 C402 1.138(7) . ?
