#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:02:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180056 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/02/7050200.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_7050200
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_moiety         'C68 H54 Co4 O8 P4'
_chemical_formula_sum            'C68 H54 Co4 O8 P4'
_chemical_formula_weight         1358.71
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 106.167(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9757(2)
_cell_length_b                   35.2755(8)
_cell_length_c                   17.6562(4)
_cell_measurement_reflns_used    53547
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     5967.5(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22460
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.131
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         8395
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      3.012
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         0.180
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+31.5397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2710
_refine_ls_wR_factor_obs         0.0997
_reflns_number_gt                9395
_reflns_number_total             10401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310515f.txt
_cod_data_source_block           COMPOUND_5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+31.5397P] 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^)+(0.0000P)^2^+31.5397P] 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        5967.5(2)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7050200
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'
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 -0.88253(8) -0.60513(2) 0.99099(5) 0.0272(2) Uani 1 d . .
Co2 Co -0.93821(8) -0.55587(2) 0.88690(5) 0.0248(2) Uani 1 d . .
Co3 Co -1.03003(8) -0.64479(2) 0.70648(5) 0.0268(2) Uani 1 d D .
Co4 Co -0.97966(8) -0.69382(2) 0.81113(5) 0.0242(2) Uani 1 d D .
P1 P -0.9181(2) -0.57127(4) 1.09062(9) 0.0259(4) Uani 1 d . .
P2 P -0.9052(2) -0.51000(4) 0.97662(10) 0.0242(4) Uani 1 d . .
P3 P -1.1641(2) -0.67897(4) 0.60738(10) 0.0258(4) Uani 1 d . .
P4 P -1.0357(2) -0.73983(4) 0.72188(10) 0.0242(4) Uani 1 d . .
O102 O -0.8895(7) -0.68218(15) 1.0509(3) 0.065(2) Uani 1 d . .
O101 O -0.5858(6) -0.6077(2) 0.9968(4) 0.060(2) Uani 1 d . .
O202 O -1.1456(6) -0.51300(14) 0.7687(3) 0.0531(14) Uani 1 d . .
O201 O -0.7131(6) -0.5653(2) 0.8114(4) 0.058(2) Uani 1 d . .
O302 O -0.7407(6) -0.6422(2) 0.6989(3) 0.057(2) Uani 1 d . .
O301 O -1.0963(7) -0.5677(2) 0.6469(3) 0.065(2) Uani 1 d . .
O402 O -0.6798(5) -0.6838(2) 0.8845(4) 0.059(2) Uani 1 d . .
O401 O -1.0647(6) -0.73676(15) 0.9307(3) 0.0557(15) Uani 1 d . .
C1 C -1.0657(6) -0.5923(2) 0.9156(4) 0.0269(14) Uani 1 d . .
C2 C -0.9820(6) -0.6105(2) 0.8783(3) 0.0222(13) Uani 1 d D .
C3 C -1.0144(35) -0.6393(3) 0.8194(7) 0.0205(13) Uiso 0.592(8) d PD 1
C4 C -1.1371(17) -0.6570(7) 0.7833(15) 0.0276(14) Uiso 0.592(8) d PD 1
C6 C -1.3633(11) -0.6186(3) 0.7523(6) 0.034(2) Uiso 0.592(8) d PD 1
H6A H -1.3055(11) -0.5957(3) 0.7577(6) 0.051 Uiso 0.592(8) calc PR 1
H6B H -1.4433(11) -0.6136(3) 0.7728(6) 0.051 Uiso 0.592(8) calc PR 1
H6C H -1.3967(11) -0.6257(3) 0.6965(6) 0.051 Uiso 0.592(8) calc PR 1
C8 C -1.2593(11) -0.6395(2) 0.8895(5) 0.030(2) Uiso 0.592(8) d PD 1
H8A H -1.3487(11) -0.6438(2) 0.9022(5) 0.035 Uiso 0.592(8) calc PR 1
H8B H -1.1875(11) -0.6557(2) 0.9247(5) 0.035 Uiso 0.592(8) calc PR 1
C3' C -1.0125(51) -0.6393(5) 0.8195(10) 0.0205(13) Uiso 0.408(8) d PD 2
C4' C -1.1363(23) -0.6566(11) 0.7840(22) 0.0276(14) Uiso 0.408(8) d PD 2
C6' C -1.2652(16) -0.6311(4) 0.9461(9) 0.034(2) Uiso 0.408(8) d PD 2
H6'1 H -1.2097(16) -0.6536(4) 0.9427(9) 0.051 Uiso 0.408(8) calc PR 2
H6'2 H -1.3640(16) -0.6363(4) 0.9206(9) 0.051 Uiso 0.408(8) calc PR 2
H6'3 H -1.2529(16) -0.6247(4) 1.0016(9) 0.051 Uiso 0.408(8) calc PR 2
C8' C -1.2944(15) -0.6083(3) 0.8138(6) 0.030(2) Uiso 0.408(8) d PD 2
H8'1 H -1.3949(15) -0.6022(3) 0.8021(6) 0.035 Uiso 0.408(8) calc PR 2
H8'2 H -1.2546(15) -0.5931(3) 0.7782(6) 0.035 Uiso 0.408(8) calc PR 2
C5 C -1.2763(7) -0.6511(2) 0.7990(4) 0.036(2) Uiso 1 d D .
C7 C -1.3660(8) -0.6841(2) 0.7892(4) 0.044(2) Uiso 1 d . .
H7A H -1.4566(26) -0.6768(4) 0.7961(40) 0.065 Uiso 0.592(8) calc PR 1
H7B H -1.3226(34) -0.7033(8) 0.8286(26) 0.065 Uiso 0.592(8) calc PR 1
H7C H -1.3794(58) -0.6946(12) 0.7362(15) 0.065 Uiso 0.592(8) calc PR 1
H7D H -1.3353(29) -0.7077(5) 0.7740(39) 0.065 Uiso 0.408(8) calc PR 2
H7E H -1.4555(30) -0.6822(5) 0.7979(39) 0.065 Uiso 0.408(8) calc PR 2
C9 C -1.2167(7) -0.5976(2) 0.9043(4) 0.037(2) Uiso 1 d D .
C10 C -1.3014(8) -0.5668(2) 0.9121(4) 0.043(2) Uiso 1 d . .
H10A H -1.2614(8) -0.5423(2) 0.9246(4) 0.064 Uiso 0.592(8) calc PR 1
H10B H -1.3986(8) -0.5704(2) 0.9047(4) 0.064 Uiso 0.592(8) calc PR 1
H10C H -1.3085(8) -0.5657(2) 0.9663(4) 0.064 Uiso 0.408(8) calc PR 2
H10D H -1.3947(8) -0.5700(2) 0.8756(4) 0.064 Uiso 0.408(8) calc PR 2
H10E H -1.2600(8) -0.5432(2) 0.8997(4) 0.064 Uiso 0.408(8) calc PR 2
C102 C -0.8929(7) -0.6519(2) 1.0273(4) 0.036(2) Uani 1 d . .
C101 C -0.7002(8) -0.6059(2) 0.9965(4) 0.040(2) Uani 1 d . .
C202 C -1.0642(7) -0.5302(2) 0.8136(4) 0.035(2) Uani 1 d . .
C201 C -0.7954(8) -0.5604(2) 0.8435(4) 0.037(2) Uani 1 d . .
C11 C -0.9849(6) -0.5243(2) 1.0536(4) 0.0278(14) Uani 1 d . .
H11B H -1.0877(6) -0.5253(2) 1.0319(4) 0.033 Uiso 1 calc R .
H11A H -0.9619(6) -0.5056(2) 1.0972(4) 0.033 Uiso 1 calc R .
C12 C -1.0561(4) -0.58914(12) 1.1328(3) 0.032(2) Uani 1 d G .
C13 C -1.1789(5) -0.56910(13) 1.1257(3) 0.057(2) Uani 1 d G .
H13 H -1.1891(8) -0.54421(15) 1.1044(5) 0.069 Uiso 1 calc R .
C14 C -1.2868(4) -0.5855(2) 1.1500(4) 0.078(3) Uani 1 d G .
H14 H -1.3707(5) -0.5718(2) 1.1452(5) 0.094 Uiso 1 calc R .
C15 C -1.2718(6) -0.6219(2) 1.1813(3) 0.071(3) Uani 1 d G .
H15 H -1.3455(7) -0.6331(2) 1.1979(5) 0.085 Uiso 1 calc R .
C16 C -1.1489(7) -0.64195(12) 1.1883(3) 0.074(3) Uani 1 d G .
H16 H -1.1387(10) -0.66684(14) 1.2097(5) 0.089 Uiso 1 calc R .
C17 C -1.0411(5) -0.62556(12) 1.1640(3) 0.050(2) Uani 1 d G .
H17 H -0.9571(6) -0.6393(2) 1.1688(5) 0.060 Uiso 1 calc R .
C18 C -0.7791(4) -0.55883(12) 1.1805(2) 0.0277(15) Uani 1 d G .
C19 C -0.8142(3) -0.54188(13) 1.2435(2) 0.039(2) Uani 1 d G .
H19 H -0.9095(4) -0.5386(2) 1.2418(4) 0.047 Uiso 1 calc R .
C20 C -0.7098(5) -0.52975(13) 1.3089(2) 0.041(2) Uani 1 d G .
H20 H -0.7338(6) -0.5182(2) 1.3519(3) 0.049 Uiso 1 calc R .
C21 C -0.5704(4) -0.53456(14) 1.3114(2) 0.046(2) Uani 1 d G .
H21 H -0.4990(5) -0.5263(2) 1.3561(3) 0.056 Uiso 1 calc R .
C22 C -0.5353(3) -0.55151(14) 1.2484(3) 0.050(2) Uani 1 d G .
H22 H -0.4400(3) -0.5548(2) 1.2501(4) 0.061 Uiso 1 calc R .
C23 C -0.6397(4) -0.56364(13) 1.1830(2) 0.039(2) Uani 1 d G .
H23 H -0.6157(6) -0.5752(2) 1.1400(3) 0.047 Uiso 1 calc R .
C24 C -0.7291(3) -0.49514(12) 1.0333(2) 0.0279(14) Uani 1 d G .
C25 C -0.7117(4) -0.47124(12) 1.0979(3) 0.039(2) Uani 1 d G .
H25 H -0.7909(5) -0.4619(2) 1.1119(4) 0.047 Uiso 1 calc R .
C26 C -0.5783(5) -0.46097(13) 1.1421(2) 0.052(2) Uani 1 d G .
H26 H -0.5664(7) -0.4446(2) 1.1863(3) 0.063 Uiso 1 calc R .
C27 C -0.4623(4) -0.47459(15) 1.1217(3) 0.056(2) Uani 1 d G .
H27 H -0.3712(4) -0.4676(2) 1.1519(4) 0.067 Uiso 1 calc R .
C28 C -0.4797(4) -0.49850(14) 1.0571(3) 0.046(2) Uani 1 d G .
H28 H -0.4004(4) -0.5078(2) 1.0431(4) 0.055 Uiso 1 calc R .
C29 C -0.6131(4) -0.50877(12) 1.0129(2) 0.039(2) Uani 1 d G .
H29 H -0.6250(6) -0.5251(2) 0.9687(3) 0.047 Uiso 1 calc R .
C30 C -0.9925(4) -0.46414(9) 0.9446(3) 0.0292(14) Uani 1 d G .
C31 C -0.9160(3) -0.43460(11) 0.9252(3) 0.040(2) Uani 1 d G .
H31 H -0.8189(3) -0.4376(2) 0.9313(4) 0.048 Uiso 1 calc R .
C32 C -0.9815(4) -0.40064(10) 0.8968(3) 0.050(2) Uani 1 d G .
H32 H -0.9292(6) -0.38045(13) 0.8835(5) 0.061 Uiso 1 calc R .
C33 C -1.1236(4) -0.39621(10) 0.8878(3) 0.040(2) Uani 1 d G .
H33 H -1.1684(6) -0.37300(12) 0.8683(4) 0.048 Uiso 1 calc R .
C34 C -1.2001(3) -0.42575(12) 0.9072(3) 0.045(2) Uani 1 d G .
H34 H -1.2972(3) -0.4227(2) 0.9011(5) 0.054 Uiso 1 calc R .
C35 C -1.1346(4) -0.45971(10) 0.9357(3) 0.044(2) Uani 1 d G .
H35 H -1.1869(5) -0.47990(14) 0.9489(4) 0.052 Uiso 1 calc R .
C302 C -0.8540(8) -0.6436(2) 0.6992(4) 0.035(2) Uani 1 d . .
C301 C -1.0753(8) -0.5980(2) 0.6712(4) 0.040(2) Uani 1 d . .
C402 C -0.7938(8) -0.6896(2) 0.8536(4) 0.037(2) Uani 1 d . .
C401 C -1.0303(7) -0.7197(2) 0.8853(4) 0.0315(15) Uani 1 d . .
C36 C -1.1933(6) -0.7257(2) 0.6445(4) 0.0266(14) Uani 1 d . .
H36B H -1.2133(6) -0.7444(2) 0.6010(4) 0.032 Uiso 1 calc R .
H36A H -1.2744(6) -0.7248(2) 0.6664(4) 0.032 Uiso 1 calc R .
C37 C -1.1149(4) -0.69145(12) 0.5171(2) 0.0267(15) Uani 1 d G .
C38 C -0.9777(4) -0.68701(13) 0.5147(2) 0.040(2) Uani 1 d G .
H38 H -0.9110(5) -0.6756(2) 0.5578(3) 0.048 Uiso 1 calc R .
C39 C -0.9382(3) -0.69931(14) 0.4493(3) 0.049(2) Uani 1 d G .
H39 H -0.8445(4) -0.6963(2) 0.4476(4) 0.059 Uiso 1 calc R .
C40 C -1.0359(5) -0.71605(14) 0.3863(2) 0.045(2) Uani 1 d G .
H40 H -1.0089(6) -0.7245(2) 0.3415(3) 0.054 Uiso 1 calc R .
C41 C -1.1731(4) -0.72049(13) 0.3887(2) 0.038(2) Uani 1 d G .
H41 H -1.2399(5) -0.7319(2) 0.3457(3) 0.045 Uiso 1 calc R .
C42 C -1.2126(3) -0.70819(13) 0.4542(2) 0.037(2) Uani 1 d G .
H42 H -1.3064(4) -0.7112(2) 0.4558(3) 0.045 Uiso 1 calc R .
C43 C -1.3442(4) -0.66143(12) 0.5656(3) 0.0302(15) Uani 1 d G .
C44 C -1.3615(4) -0.62478(12) 0.5355(3) 0.044(2) Uani 1 d G .
H44 H -1.2829(6) -0.6107(2) 0.5312(4) 0.053 Uiso 1 calc R .
C45 C -1.4940(6) -0.60878(11) 0.5118(3) 0.067(3) Uani 1 d G .
H45 H -1.5059(8) -0.58373(13) 0.4912(5) 0.081 Uiso 1 calc R .
C46 C -1.6091(4) -0.6294(2) 0.5181(3) 0.065(3) Uani 1 d G .
H46 H -1.6996(5) -0.6185(2) 0.5018(5) 0.079 Uiso 1 calc R .
C47 C -1.5917(4) -0.6661(2) 0.5482(3) 0.065(3) Uani 1 d G .
H47 H -1.6704(5) -0.6802(2) 0.5525(5) 0.078 Uiso 1 calc R .
C48 C -1.4593(5) -0.68207(11) 0.5720(3) 0.050(2) Uani 1 d G .
H48 H -1.4474(7) -0.70712(13) 0.5925(5) 0.061 Uiso 1 calc R .
C49 C -1.0890(4) -0.78574(9) 0.7543(3) 0.0292(14) Uani 1 d G .
C50 C -1.2212(4) -0.79016(11) 0.7648(3) 0.046(2) Uani 1 d G .
H50 H -1.2866(5) -0.76997(14) 0.7521(5) 0.055 Uiso 1 calc R .
C51 C -1.2575(4) -0.82412(12) 0.7937(3) 0.049(2) Uani 1 d G .
H51 H -1.3479(5) -0.8271(2) 0.8009(5) 0.059 Uiso 1 calc R .
C52 C -1.1617(5) -0.85366(10) 0.8123(3) 0.045(2) Uani 1 d G .
H52 H -1.1866(7) -0.87687(12) 0.8321(4) 0.054 Uiso 1 calc R .
C53 C -1.0296(4) -0.84924(10) 0.8019(3) 0.050(2) Uani 1 d G .
H53 H -0.9641(6) -0.86943(13) 0.8145(5) 0.060 Uiso 1 calc R .
C54 C -0.9932(4) -0.81528(11) 0.7729(3) 0.043(2) Uani 1 d G .
H54 H -0.9028(4) -0.8123(2) 0.7657(4) 0.051 Uiso 1 calc R .
C55 C -0.9167(4) -0.75493(12) 0.6647(2) 0.0284(14) Uani 1 d G .
C56 C -0.7803(4) -0.74150(12) 0.6846(2) 0.036(2) Uani 1 d G .
H56 H -0.7480(6) -0.7251(2) 0.7285(3) 0.043 Uiso 1 calc R .
C57 C -0.6912(4) -0.75213(14) 0.6402(3) 0.047(2) Uani 1 d G .
H57 H -0.5980(4) -0.7430(2) 0.6538(4) 0.056 Uiso 1 calc R .
C58 C -0.7384(5) -0.7762(2) 0.5759(3) 0.054(2) Uani 1 d G .
H58 H -0.6775(7) -0.7834(2) 0.5456(4) 0.065 Uiso 1 calc R .
C59 C -0.8748(6) -0.78960(13) 0.5560(2) 0.056(2) Uani 1 d G .
H59 H -0.9071(7) -0.8060(2) 0.5121(3) 0.068 Uiso 1 calc R .
C60 C -0.9639(4) -0.77898(12) 0.6004(3) 0.041(2) Uani 1 d G .
H60 H -1.0571(4) -0.7882(2) 0.5868(4) 0.049 Uiso 1 calc R .
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'
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'
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
C102 Co1 C101 97.3(3) . . ?
C102 Co1 C2 102.2(3) . . ?
C101 Co1 C2 105.7(3) . . ?
C102 Co1 C1 108.4(3) . . ?
C101 Co1 C1 140.1(3) . . ?
C2 Co1 C1 40.2(2) . . ?
C102 Co1 P1 100.0(2) . . ?
C101 Co1 P1 110.2(2) . . ?
C2 Co1 P1 134.5(2) . . ?
C1 Co1 P1 95.0(2) . . ?
C102 Co1 Co2 153.2(2) . . ?
C101 Co1 Co2 93.7(2) . . ?
C2 Co1 Co2 51.1(2) . . ?
C1 Co1 Co2 51.0(2) . . ?
P1 Co1 Co2 99.04(5) . . ?
C202 Co2 C201 102.5(3) . . ?
C202 Co2 C1 98.3(3) . . ?
C201 Co2 C1 134.0(3) . . ?
C202 Co2 C2 110.2(3) . . ?
C201 Co2 C2 93.8(3) . . ?
C1 Co2 C2 40.3(2) . . ?
C202 Co2 P2 94.7(2) . . ?
C201 Co2 P2 112.9(2) . . ?
C1 Co2 P2 105.6(2) . . ?
C2 Co2 P2 138.7(2) . . ?
C202 Co2 Co1 149.7(2) . . ?
C201 Co2 Co1 102.3(2) . . ?
C1 Co2 Co1 51.6(2) . . ?
C2 Co2 Co1 51.0(2) . . ?
P2 Co2 Co1 91.36(5) . . ?
C301 Co3 C302 96.4(3) . . ?
C301 Co3 C3' 101.9(6) . . ?
C302 Co3 C3' 104.9(15) . . ?
C301 Co3 C3 101.8(5) . . ?
C302 Co3 C3 105.5(10) . . ?
C301 Co3 C4 107.9(6) . . ?
C302 Co3 C4 140.7(6) . . ?
C3 Co3 C4 40.3(3) . . ?
C301 Co3 C4' 107.6(8) . . ?
C302 Co3 C4' 140.4(8) . . ?
C3' Co3 C4' 40.3(4) . . ?
C301 Co3 P3 100.8(2) . . ?
C302 Co3 P3 109.9(2) . . ?
C3' Co3 P3 135.5(11) . . ?
C3 Co3 P3 135.1(8) . . ?
C4 Co3 P3 95.7(10) . . ?
C4' Co3 P3 96.2(14) . . ?
C301 Co3 Co4 152.7(2) . . ?
C302 Co3 Co4 94.0(2) . . ?
C3' Co3 Co4 50.9(5) . . ?
C3 Co3 Co4 51.0(4) . . ?
C4 Co3 Co4 51.5(4) . . ?
C4' Co3 Co4 51.6(5) . . ?
P3 Co3 Co4 99.21(5) . . ?
C401 Co4 C402 101.9(3) . . ?
C401 Co4 C3' 111.1(10) . . ?
C402 Co4 C3' 93.5(14) . . ?
C401 Co4 C3 110.8(7) . . ?
C402 Co4 C3 94.0(10) . . ?
C401 Co4 C4 98.7(4) . . ?
C402 Co4 C4 134.2(9) . . ?
C3 Co4 C4 40.3(3) . . ?
C401 Co4 C4' 98.7(6) . . ?
C402 Co4 C4' 133.8(13) . . ?
C3' Co4 C4' 40.3(4) . . ?
C401 Co4 P4 94.6(2) . . ?
C402 Co4 P4 112.4(2) . . ?
C3' Co4 P4 139.0(6) . . ?
C3 Co4 P4 138.8(5) . . ?
C4 Co4 P4 106.0(10) . . ?
C4' Co4 P4 106.6(14) . . ?
C401 Co4 Co3 150.0(2) . . ?
C402 Co4 Co3 102.9(2) . . ?
C3' Co4 Co3 50.9(6) . . ?
C3 Co4 Co3 50.9(4) . . ?
C4 Co4 Co3 51.6(4) . . ?
C4' Co4 Co3 51.6(5) . . ?
P4 Co4 Co3 91.27(5) . . ?
C11 P1 C18 101.7(2) . . ?
C11 P1 C12 102.3(2) . . ?
C18 P1 C12 101.5(2) . . ?
C11 P1 Co1 108.9(2) . . ?
C18 P1 Co1 123.94(15) . . ?
C12 P1 Co1 115.7(2) . . ?
C11 P2 C24 102.8(3) . . ?
C11 P2 C30 101.7(2) . . ?
C24 P2 C30 102.4(2) . . ?
C11 P2 Co2 108.7(2) . . ?
C24 P2 Co2 121.6(2) . . ?
C30 P2 Co2 117.1(2) . . ?
C36 P3 C37 101.6(2) . . ?
C36 P3 C43 102.2(2) . . ?
C37 P3 C43 101.4(2) . . ?
C36 P3 Co3 109.0(2) . . ?
C37 P3 Co3 123.97(15) . . ?
C43 P3 Co3 115.8(2) . . ?
C55 P4 C36 102.7(3) . . ?
C55 P4 C49 101.7(2) . . ?
C36 P4 C49 101.9(2) . . ?
C55 P4 Co4 121.9(2) . . ?
C36 P4 Co4 108.8(2) . . ?
C49 P4 Co4 117.3(2) . . ?
C2 C1 C9 128.1(6) . . ?
C2 C1 Co2 69.8(3) . . ?
C9 C1 Co2 139.0(4) . . ?
C2 C1 Co1 69.1(3) . . ?
C9 C1 Co1 140.8(5) . . ?
Co2 C1 Co1 77.4(2) . . ?
C1 C2 C3' 130.9(21) . . ?
C1 C2 C3 130.1(15) . . ?
C1 C2 Co1 70.7(4) . . ?
C3' C2 Co1 138.6(11) . . ?
C3 C2 Co1 138.9(8) . . ?
C1 C2 Co2 69.8(3) . . ?
C3' C2 Co2 138.7(11) . . ?
C3 C2 Co2 138.9(8) . . ?
Co1 C2 Co2 77.9(2) . . ?
C4 C3 C2 131.2(32) . . ?
C4 C3 Co3 70.9(8) . . ?
C2 C3 Co3 138.5(12) . . ?
C4 C3 Co4 70.8(8) . . ?
C2 C3 Co4 137.9(12) . . ?
Co3 C3 Co4 78.1(4) . . ?
C3 C4 C5 127.3(31) . . ?
C3 C4 Co4 68.9(8) . . ?
C5 C4 Co4 138.5(10) . . ?
C3 C4 Co3 68.8(8) . . ?
C5 C4 Co3 142.5(11) . . ?
Co4 C4 Co3 76.9(3) . . ?
C9 C8 C5 111.2(6) . . ?
C4' C3' C2 129.5(46) . . ?
C4' C3' Co4 71.1(11) . . ?
C2 C3' Co4 138.4(16) . . ?
C4' C3' Co3 71.1(11) . . ?
C2 C3' Co3 138.7(16) . . ?
Co4 C3' Co3 78.2(5) . . ?
C3' C4' C5 128.9(44) . . ?
C3' C4' Co3 68.6(11) . . ?
C5 C4' Co3 142.2(15) . . ?
C3' C4' Co4 68.6(10) . . ?
C5 C4' Co4 138.2(15) . . ?
Co3 C4' Co4 76.8(4) . . ?
C5 C8' C9 110.3(7) . . ?
C7 C5 C4 116.0(13) . . ?
C7 C5 C4' 116.6(18) . . ?
C7 C5 C6 107.4(7) . . ?
C4 C5 C6 114.6(9) . . ?
C7 C5 C8' 134.8(8) . . ?
C4' C5 C8' 108.2(17) . . ?
C7 C5 C8 102.4(6) . . ?
C4 C5 C8 111.7(13) . . ?
C6 C5 C8 103.3(6) . . ?
C10 C9 C1 120.4(6) . . ?
C10 C9 C8 127.9(7) . . ?
C1 C9 C8 111.6(6) . . ?
C10 C9 C6' 105.6(8) . . ?
C1 C9 C6' 118.5(8) . . ?
C10 C9 C8' 98.1(6) . . ?
C1 C9 C8' 110.7(7) . . ?
C6' C9 C8' 99.6(8) . . ?
O102 C102 Co1 175.0(7) . . ?
O101 C101 Co1 176.4(7) . . ?
O202 C202 Co2 177.7(6) . . ?
O201 C201 Co2 173.7(7) . . ?
P2 C11 P1 108.9(3) . . ?
C13 C12 C17 120.0 . . ?
C13 C12 P1 121.8(3) . . ?
C17 C12 P1 117.7(3) . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C12 120.0 . . ?
C19 C18 C23 120.0 . . ?
C19 C18 P1 119.6(2) . . ?
C23 C18 P1 120.2(2) . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C18 120.0 . . ?
C25 C24 C29 120.0 . . ?
C25 C24 P2 120.1(2) . . ?
C29 C24 P2 119.9(2) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C28 C29 C24 120.0 . . ?
C31 C30 C35 120.0 . . ?
C31 C30 P2 119.1(2) . . ?
C35 C30 P2 120.8(2) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C30 120.0 . . ?
O302 C302 Co3 176.2(6) . . ?
O301 C301 Co3 175.3(7) . . ?
O402 C402 Co4 173.0(6) . . ?
O401 C401 Co4 178.1(6) . . ?
P3 C36 P4 108.8(3) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 P3 120.0(2) . . ?
C42 C37 P3 119.7(2) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C37 120.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 P3 117.9(3) . . ?
C48 C43 P3 121.7(3) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
C50 C49 C54 120.0 . . ?
C50 C49 P4 120.4(2) . . ?
C54 C49 P4 119.5(2) . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C49 120.0 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 P4 119.9(2) . . ?
C60 C55 P4 120.1(2) . . ?
C55 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C55 120.0 . . ?
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 1.782(7) . ?
Co1 C101 1.795(8) . ?
Co1 C2 1.970(6) . ?
Co1 C1 1.990(6) . ?
Co1 P1 2.235(2) . ?
Co1 Co2 2.4772(11) . ?
Co2 C202 1.780(7) . ?
Co2 C201 1.803(7) . ?
Co2 C1 1.972(6) . ?
Co2 C2 1.972(6) . ?
Co2 P2 2.224(2) . ?
Co3 C301 1.777(7) . ?
Co3 C302 1.796(7) . ?
Co3 C3' 1.96(2) . ?
Co3 C3 1.966(13) . ?
Co3 C4 1.993(12) . ?
Co3 C4' 2.00(2) . ?
Co3 P3 2.236(2) . ?
Co3 Co4 2.4781(11) . ?
Co4 C401 1.781(7) . ?
Co4 C402 1.802(7) . ?
Co4 C3' 1.96(2) . ?
Co4 C3 1.968(13) . ?
Co4 C4 1.992(12) . ?
Co4 C4' 2.00(2) . ?
Co4 P4 2.223(2) . ?
P1 C11 1.837(6) . ?
P1 C18 1.846(3) . ?
P1 C12 1.848(4) . ?
P2 C11 1.827(6) . ?
P2 C24 1.840(3) . ?
P2 C30 1.849(3) . ?
P3 C36 1.828(6) . ?
P3 C37 1.846(3) . ?
P3 C43 1.848(3) . ?
P4 C55 1.839(3) . ?
P4 C36 1.841(6) . ?
P4 C49 1.845(3) . ?
O102 C102 1.145(8) . ?
O101 C101 1.141(8) . ?
O202 C202 1.139(7) . ?
O201 C201 1.134(8) . ?
O302 C302 1.133(8) . ?
O301 C301 1.149(8) . ?
O402 C402 1.134(8) . ?
O401 C401 1.130(8) . ?
C1 C2 1.360(8) . ?
C1 C9 1.475(9) . ?
C2 C3' 1.423(10) . ?
C2 C3 1.424(9) . ?
C3 C4 1.364(9) . ?
C4 C5 1.503(10) . ?
C6 C5 1.534(10) . ?
C8 C9 1.538(8) . ?
C8 C5 1.612(8) . ?
C3' C4' 1.364(10) . ?
C4' C5 1.504(11) . ?
C6' C9 1.539(11) . ?
C8' C5 1.552(9) . ?
C8' C9 1.614(9) . ?
C5 C7 1.450(9) . ?
C9 C10 1.408(9) . ?
C12 C13 1.39 . ?
C12 C17 1.39 . ?
C13 C14 1.39 . ?
C14 C15 1.39 . ?
C15 C16 1.39 . ?
C16 C17 1.39 . ?
C18 C19 1.39 . ?
C18 C23 1.39 . ?
C19 C20 1.39 . ?
C20 C21 1.39 . ?
C21 C22 1.39 . ?
C22 C23 1.39 . ?
C24 C25 1.39 . ?
C24 C29 1.39 . ?
C25 C26 1.39 . ?
C26 C27 1.39 . ?
C27 C28 1.39 . ?
C28 C29 1.39 . ?
C30 C31 1.39 . ?
C30 C35 1.39 . ?
C31 C32 1.39 . ?
C32 C33 1.39 . ?
C33 C34 1.39 . ?
C34 C35 1.39 . ?
C37 C38 1.39 . ?
C37 C42 1.39 . ?
C38 C39 1.39 . ?
C39 C40 1.39 . ?
C40 C41 1.39 . ?
C41 C42 1.39 . ?
C43 C44 1.39 . ?
C43 C48 1.39 . ?
C44 C45 1.39 . ?
C45 C46 1.39 . ?
C46 C47 1.39 . ?
C47 C48 1.39 . ?
C49 C50 1.39 . ?
C49 C54 1.39 . ?
C50 C51 1.39 . ?
C51 C52 1.39 . ?
C52 C53 1.39 . ?
C53 C54 1.39 . ?
C55 C56 1.39 . ?
C55 C60 1.39 . ?
C56 C57 1.39 . ?
C57 C58 1.39 . ?
C58 C59 1.39 . ?
C59 C60 1.39 . ?
