#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:18 +0100 (vie 25 de mar de 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009418.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_7009418
loop_
_publ_author_name
'Alcock, Nathaniel W.'
'Barker, Philip R.'
'Haider, Johanna M.'
'Hannon, Michael J.'
'Painting, Claire L.'
'Pikramenou, Zoe'
'Plummer, Edward A.'
'Rissanen, Kari'
'Saarenketo, Pauli'
_publ_section_title
;
 Red and blue luminescent metallo-supramolecular coordination polymers
 assembled through π--π interactions †
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1447
_journal_paper_doi               10.1039/b000871k
_journal_year                    2000
_chemical_formula_sum            'C58 H46 Co F12 N6 O P2'
_chemical_formula_weight         1191.88
_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                 120.6580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6852(17)
_cell_length_b                   16.9553(13)
_cell_length_c                   16.2765(12)
_cell_measurement_reflns_used    2888
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     5385.4(7)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL PC (Siemens, 1994)'
_computing_publication_material  'SHELXTL PC (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1499
_diffrn_reflns_av_sigmaI/netI    0.1929
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10476
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1714
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0730P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                2517
_reflns_number_total             5068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000871k.txt
_cod_data_source_block           biptef
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7009418
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_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 0.26948(13) 0.75202(13) 0.18853(17) 0.0477(6) Uani 1 1 d . . .
N11 N 0.2025(7) 0.7891(8) 0.2190(9) 0.049(4) Uani 1 1 d . . .
C12 C 0.1680(8) 0.7490(10) 0.2515(11) 0.056(4) Uani 1 1 d . . .
H12A H 0.1772 0.6953 0.2629 0.068 Uiso 1 1 calc R . .
C13 C 0.1200(10) 0.7802(11) 0.2697(13) 0.065(5) Uani 1 1 d . . .
H13A H 0.0983 0.7490 0.2934 0.078 Uiso 1 1 calc R . .
C14 C 0.1048(10) 0.8607(11) 0.2512(13) 0.070(5) Uani 1 1 d . . .
H14A H 0.0724 0.8844 0.2620 0.084 Uiso 1 1 calc R . .
C15 C 0.1386(9) 0.9031(9) 0.2173(11) 0.055(5) Uani 1 1 d . . .
H15A H 0.1297 0.9567 0.2056 0.066 Uiso 1 1 calc R . .
C16 C 0.1852(8) 0.8685(9) 0.2002(10) 0.042(4) Uani 1 1 d . . .
C17 C 0.2273(8) 0.9098(8) 0.1685(10) 0.040(4) Uani 1 1 d . . .
N18 N 0.2689(7) 0.8603(6) 0.1596(9) 0.041(4) Uani 1 1 d . . .
C19 C 0.3139(9) 0.8853(10) 0.1360(11) 0.049(4) Uani 1 1 d . . .
C110 C 0.3195(8) 0.9667(8) 0.1214(10) 0.043(4) Uani 1 1 d . . .
H11A H 0.3537 0.9849 0.1109 0.052 Uiso 1 1 calc R . .
C111 C 0.2740(8) 1.0178(9) 0.1231(11) 0.041(4) Uani 1 1 d . . .
C112 C 0.2279(9) 0.9892(9) 0.1509(10) 0.050(5) Uani 1 1 d . . .
H11B H 0.1985 1.0235 0.1572 0.060 Uiso 1 1 calc R . .
C113 C 0.3555(8) 0.8222(9) 0.1308(10) 0.042(4) Uani 1 1 d . . .
N114 N 0.3381(6) 0.7501(8) 0.1490(8) 0.038(3) Uani 1 1 d . . .
C115 C 0.3749(9) 0.6900(10) 0.1503(11) 0.053(5) Uani 1 1 d . . .
H11C H 0.3645 0.6412 0.1660 0.063 Uiso 1 1 calc R . .
C116 C 0.4260(11) 0.6915(11) 0.1313(15) 0.082(6) Uani 1 1 d . . .
H11D H 0.4498 0.6463 0.1331 0.098 Uiso 1 1 calc R . .
C117 C 0.4411(10) 0.7648(12) 0.1088(13) 0.074(6) Uani 1 1 d . . .
H11E H 0.4750 0.7691 0.0931 0.089 Uiso 1 1 calc R . .
C118 C 0.4066(9) 0.8309(10) 0.1096(12) 0.063(5) Uani 1 1 d . . .
H11F H 0.4174 0.8803 0.0961 0.075 Uiso 1 1 calc R . .
C119 C 0.2797(8) 1.1034(8) 0.1109(12) 0.043(4) Uani 1 1 d . . .
C120 C 0.3408(8) 1.1386(9) 0.1311(12) 0.053(5) Uani 1 1 d . . .
H12B H 0.3803 1.1080 0.1573 0.063 Uiso 1 1 calc R . .
C121 C 0.3451(9) 1.2168(9) 0.1139(12) 0.053(5) Uani 1 1 d . . .
H12C H 0.3874 1.2378 0.1293 0.064 Uiso 1 1 calc R . .
C122 C 0.2904(9) 1.2635(10) 0.0759(12) 0.049(5) Uani 1 1 d . . .
C123 C 0.2261(10) 1.2308(10) 0.0540(13) 0.067(6) Uani 1 1 d . . .
H12D H 0.1875 1.2629 0.0282 0.081 Uiso 1 1 calc R . .
C124 C 0.2203(10) 1.1497(9) 0.0711(12) 0.065(6) Uani 1 1 d . . .
H12F H 0.1783 1.1280 0.0562 0.078 Uiso 1 1 calc R . .
C125 C 0.2931(8) 1.3504(8) 0.0559(11) 0.036(4) Uani 1 1 d . . .
C126 C 0.3505(10) 1.3931(9) 0.1102(12) 0.061(5) Uani 1 1 d . . .
H12E H 0.3880 1.3688 0.1614 0.073 Uiso 1 1 calc R . .
C127 C 0.3552(10) 1.4729(9) 0.0916(14) 0.062(5) Uani 1 1 d . . .
H12I H 0.3944 1.5016 0.1323 0.075 Uiso 1 1 calc R . .
C128 C 0.3028(11) 1.5079(10) 0.0144(13) 0.060(5) Uani 1 1 d . . .
H12J H 0.3065 1.5605 0.0015 0.072 Uiso 1 1 calc R . .
C129 C 0.2450(10) 1.4673(9) -0.0445(12) 0.062(6) Uani 1 1 d . . .
H12K H 0.2096 1.4919 -0.0981 0.075 Uiso 1 1 calc R . .
C130 C 0.2380(10) 1.3880(10) -0.0249(12) 0.067(5) Uani 1 1 d . . .
H13B H 0.1978 1.3605 -0.0644 0.081 Uiso 1 1 calc R . .
N21 N 0.3439(6) 0.7540(8) 0.3190(7) 0.042(4) Uani 1 1 d U . .
C22 C 0.3819(9) 0.8170(10) 0.3692(13) 0.051(5) Uani 1 1 d . . .
H22A H 0.3683 0.8660 0.3398 0.062 Uiso 1 1 calc R . .
C23 C 0.4385(11) 0.8155(10) 0.4592(14) 0.072(6) Uani 1 1 d . . .
H23A H 0.4620 0.8616 0.4888 0.086 Uiso 1 1 calc R . .
C24 C 0.4598(11) 0.7433(13) 0.5050(13) 0.080(7) Uani 1 1 d . . .
H24A H 0.4987 0.7390 0.5653 0.096 Uiso 1 1 calc R . .
C25 C 0.4195(9) 0.6758(10) 0.4558(12) 0.052(5) Uani 1 1 d . . .
H25A H 0.4301 0.6266 0.4852 0.062 Uiso 1 1 calc R . .
C26 C 0.3661(9) 0.6843(9) 0.3661(13) 0.048(4) Uani 1 1 d . . .
C27 C 0.3217(9) 0.6177(9) 0.3054(12) 0.048(5) Uani 1 1 d . . .
N28 N 0.2731(7) 0.6452(6) 0.2201(10) 0.035(3) Uani 1 1 d . . .
C29 C 0.2298(8) 0.5933(8) 0.1539(10) 0.031(4) Uani 1 1 d . . .
C210 C 0.2323(8) 0.5134(8) 0.1753(13) 0.048(5) Uani 1 1 d . . .
H21A H 0.2009 0.4789 0.1295 0.058 Uiso 1 1 calc R . .
C211 C 0.2791(9) 0.4863(9) 0.2602(12) 0.042(4) Uani 1 1 d . . .
C212 C 0.3266(8) 0.5388(8) 0.3273(11) 0.037(4) Uani 1 1 d . . .
H21B H 0.3612 0.5206 0.3863 0.045 Uiso 1 1 calc R . .
C213 C 0.1827(8) 0.6339(9) 0.0641(12) 0.044(4) Uani 1 1 d . . .
N214 N 0.1963(7) 0.7131(7) 0.0637(9) 0.045(4) Uani 1 1 d . . .
C215 C 0.1545(9) 0.7562(9) -0.0121(12) 0.052(5) Uani 1 1 d . . .
H21C H 0.1606 0.8105 -0.0108 0.062 Uiso 1 1 calc R . .
C216 C 0.1014(11) 0.7208(11) -0.0936(14) 0.069(6) Uani 1 1 d . . .
H21D H 0.0734 0.7518 -0.1465 0.083 Uiso 1 1 calc R . .
C217 C 0.0898(10) 0.6423(11) -0.0974(15) 0.075(6) Uani 1 1 d . . .
H21E H 0.0554 0.6185 -0.1527 0.090 Uiso 1 1 calc R . .
C218 C 0.1308(9) 0.5986(9) -0.0158(14) 0.055(4) Uani 1 1 d . . .
H21F H 0.1231 0.5448 -0.0154 0.066 Uiso 1 1 calc R . .
C219 C 0.2826(9) 0.4015(8) 0.2860(12) 0.043(4) Uani 1 1 d . . .
C220 C 0.3450(9) 0.3606(9) 0.3371(11) 0.053(5) Uani 1 1 d . . .
H22B H 0.3858 0.3878 0.3571 0.064 Uiso 1 1 calc R . .
C221 C 0.3478(11) 0.2807(9) 0.3588(13) 0.065(6) Uani 1 1 d . . .
H22C H 0.3898 0.2549 0.3914 0.078 Uiso 1 1 calc R . .
C222 C 0.2872(9) 0.2394(8) 0.3314(10) 0.037(4) Uani 1 1 d . . .
C223 C 0.2286(10) 0.2813(10) 0.2866(15) 0.075(6) Uani 1 1 d . . .
H22D H 0.1879 0.2554 0.2704 0.090 Uiso 1 1 calc R . .
C224 C 0.2250(11) 0.3623(11) 0.2628(13) 0.071(6) Uani 1 1 d . . .
H22E H 0.1829 0.3880 0.2312 0.085 Uiso 1 1 calc R . .
C225 C 0.2913(9) 0.1554(9) 0.3553(11) 0.043(4) Uani 1 1 d . . .
C226 C 0.3450(10) 0.1105(10) 0.3710(11) 0.059(5) Uani 1 1 d . . .
H22F H 0.3799 0.1340 0.3658 0.071 Uiso 1 1 calc R . .
C227 C 0.3511(12) 0.0302(11) 0.3948(13) 0.077(6) Uani 1 1 d . . .
H22G H 0.3887 0.0004 0.4050 0.093 Uiso 1 1 calc R . .
C228 C 0.2967(12) -0.0032(11) 0.4025(12) 0.071(6) Uani 1 1 d . . .
H22H H 0.2987 -0.0562 0.4186 0.085 Uiso 1 1 calc R . .
C229 C 0.2412(10) 0.0411(10) 0.3867(13) 0.065(5) Uani 1 1 d . . .
H22I H 0.2056 0.0187 0.3913 0.078 Uiso 1 1 calc R . .
C230 C 0.2396(11) 0.1202(10) 0.3636(13) 0.076(6) Uani 1 1 d . . .
H23C H 0.2024 0.1506 0.3533 0.091 Uiso 1 1 calc R . .
P1 P 0.5411(3) 1.0335(3) 0.1856(4) 0.0650(15) Uani 1 1 d . . .
F11 F 0.5947(10) 1.0616(11) 0.2847(12) 0.209(8) Uani 1 1 d . . .
F12 F 0.4779(8) 1.0109(8) 0.0942(11) 0.182(8) Uani 1 1 d . . .
F13 F 0.5022(11) 1.0106(8) 0.2373(16) 0.189(9) Uani 1 1 d . . .
F14 F 0.5784(13) 1.0536(10) 0.138(2) 0.262(13) Uani 1 1 d . . .
F15 F 0.5137(8) 1.1193(6) 0.1719(8) 0.139(6) Uani 1 1 d . . .
F16 F 0.5681(8) 0.9475(7) 0.2021(9) 0.141(5) Uani 1 1 d . . .
P2 P 0.0361(3) 0.0353(3) 0.3826(4) 0.0766(17) Uani 1 1 d . . .
F21 F -0.0208(8) 0.0960(10) 0.3288(11) 0.180(7) Uani 1 1 d . . .
F22 F 0.0937(7) -0.0279(9) 0.4291(14) 0.188(7) Uani 1 1 d . . .
F23 F -0.0026(9) -0.0018(9) 0.4270(17) 0.195(8) Uani 1 1 d . . .
F24 F 0.0818(11) 0.0767(11) 0.3521(19) 0.239(11) Uani 1 1 d . . .
F25 F 0.0053(10) -0.0182(12) 0.3015(13) 0.279(15) Uani 1 1 d . . .
F26 F 0.0674(8) 0.0893(9) 0.4702(11) 0.174(6) Uani 1 1 d . . .
C002 C 1.0076(15) 0.692(3) 0.359(3) 0.157(14) Uani 1 1 d . . .
H00A H 0.9592 0.6823 0.3156 0.189 Uiso 1 1 calc R . .
H00B H 1.0318 0.6828 0.3251 0.189 Uiso 1 1 calc R . .
C004 C 1.0610(18) 0.691(4) 0.535(2) 0.24(4) Uani 1 1 d . . .
H00C H 1.1087 0.6795 0.5808 0.293 Uiso 1 1 calc R . .
H00D H 1.0344 0.6813 0.5657 0.293 Uiso 1 1 calc R . .
O001 O 1.0185(14) 0.7765(18) 0.395(3) 0.194(11) Uani 1 1 d . . .
C003 C 1.0521(19) 0.784(3) 0.499(3) 0.25(3) Uani 1 1 d . . .
H00E H 1.0239 0.8132 0.5172 0.303 Uiso 1 1 calc R . .
H00F H 1.0963 0.8094 0.5254 0.303 Uiso 1 1 calc R . .
C001 C 1.0341(17) 0.6384(17) 0.443(5) 0.19(2) Uani 1 1 d . . .
H00G H 1.0711 0.6063 0.4475 0.224 Uiso 1 1 calc R . .
H00H H 0.9979 0.6037 0.4361 0.224 Uiso 1 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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'
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
N28 Co1 N18 178.1(7) . . ?
N28 Co1 N21 79.8(6) . . ?
N18 Co1 N21 98.5(6) . . ?
N28 Co1 N11 100.1(6) . . ?
N18 Co1 N11 80.9(6) . . ?
N21 Co1 N11 94.2(5) . . ?
N28 Co1 N114 98.2(6) . . ?
N18 Co1 N114 80.9(6) . . ?
N21 Co1 N114 88.0(5) . . ?
N11 Co1 N114 161.7(6) . . ?
N28 Co1 N214 81.7(6) . . ?
N18 Co1 N214 100.0(6) . . ?
N21 Co1 N214 161.4(6) . . ?
N11 Co1 N214 90.8(5) . . ?
N114 Co1 N214 92.8(5) . . ?
C12 N11 C16 115.1(15) . . ?
C12 N11 Co1 129.4(12) . . ?
C16 N11 Co1 115.4(12) . . ?
N11 C12 C13 125.4(17) . . ?
C12 C13 C14 117.7(18) . . ?
C15 C14 C13 118.3(18) . . ?
C14 C15 C16 121.1(16) . . ?
C15 C16 N11 122.3(16) . . ?
C15 C16 C17 125.4(16) . . ?
N11 C16 C17 112.1(14) . . ?
N18 C17 C112 120.9(14) . . ?
N18 C17 C16 111.2(13) . . ?
C112 C17 C16 127.8(15) . . ?
C17 N18 C19 121.6(13) . . ?
C17 N18 Co1 120.1(11) . . ?
C19 N18 Co1 118.1(11) . . ?
N18 C19 C110 120.3(15) . . ?
N18 C19 C113 113.5(14) . . ?
C110 C19 C113 126.2(15) . . ?
C111 C110 C19 119.0(14) . . ?
C110 C111 C112 118.6(13) . . ?
C110 C111 C119 120.3(14) . . ?
C112 C111 C119 120.5(15) . . ?
C17 C112 C111 119.1(15) . . ?
N114 C113 C118 121.6(14) . . ?
N114 C113 C19 112.3(14) . . ?
C118 C113 C19 126.1(15) . . ?
C115 N114 C113 116.8(13) . . ?
C115 N114 Co1 127.7(12) . . ?
C113 N114 Co1 114.9(10) . . ?
N114 C115 C116 126.6(17) . . ?
C115 C116 C117 115.9(19) . . ?
C118 C117 C116 120.8(17) . . ?
C117 C118 C113 118.2(15) . . ?
C120 C119 C124 118.6(14) . . ?
C120 C119 C111 122.5(14) . . ?
C124 C119 C111 118.8(14) . . ?
C121 C120 C119 122.4(14) . . ?
C122 C121 C120 121.7(16) . . ?
C121 C122 C123 118.6(16) . . ?
C121 C122 C125 123.3(15) . . ?
C123 C122 C125 118.2(16) . . ?
C122 C123 C124 120.8(17) . . ?
C119 C124 C123 118.0(17) . . ?
C126 C125 C130 117.7(14) . . ?
C126 C125 C122 120.7(15) . . ?
C130 C125 C122 121.4(15) . . ?
C125 C126 C127 122.0(17) . . ?
C128 C127 C126 119.8(17) . . ?
C127 C128 C129 120.8(17) . . ?
C128 C129 C130 120.3(17) . . ?
C129 C130 C125 119.3(17) . . ?
C22 N21 C26 114.0(14) . . ?
C22 N21 Co1 127.6(12) . . ?
C26 N21 Co1 118.1(11) . . ?
N21 C22 C23 126.3(16) . . ?
C22 C23 C24 118.1(17) . . ?
C23 C24 C25 117.3(17) . . ?
C26 C25 C24 119.1(16) . . ?
C25 C26 N21 125.1(16) . . ?
C25 C26 C27 124.3(15) . . ?
N21 C26 C27 110.6(15) . . ?
N28 C27 C212 121.4(15) . . ?
N28 C27 C26 110.0(13) . . ?
C212 C27 C26 128.6(16) . . ?
C27 N28 C29 118.7(12) . . ?
C27 N28 Co1 121.2(11) . . ?
C29 N28 Co1 119.9(10) . . ?
N28 C29 C210 120.9(13) . . ?
N28 C29 C213 110.7(12) . . ?
C210 C29 C213 128.4(15) . . ?
C211 C210 C29 120.6(14) . . ?
C210 C211 C212 118.9(14) . . ?
C210 C211 C219 122.0(16) . . ?
C212 C211 C219 119.1(14) . . ?
C27 C212 C211 119.3(14) . . ?
C218 C213 N214 120.4(15) . . ?
C218 C213 C29 125.3(15) . . ?
N214 C213 C29 114.3(14) . . ?
C215 N214 C213 119.1(14) . . ?
C215 N214 Co1 127.0(12) . . ?
C213 N214 Co1 113.2(11) . . ?
N214 C215 C216 120.6(16) . . ?
C217 C216 C215 121(2) . . ?
C216 C217 C218 117.5(19) . . ?
C213 C218 C217 120.7(15) . . ?
C224 C219 C220 117.8(15) . . ?
C224 C219 C211 119.8(16) . . ?
C220 C219 C211 122.4(16) . . ?
C221 C220 C219 122.1(16) . . ?
C220 C221 C222 119.7(16) . . ?
C223 C222 C221 116.6(15) . . ?
C223 C222 C225 124.4(17) . . ?
C221 C222 C225 118.9(15) . . ?
C222 C223 C224 124.1(18) . . ?
C219 C224 C223 119.5(18) . . ?
C226 C225 C230 117.8(16) . . ?
C226 C225 C222 121.8(16) . . ?
C230 C225 C222 120.3(17) . . ?
C225 C226 C227 123.7(18) . . ?
C226 C227 C228 116.3(19) . . ?
C229 C228 C227 121.3(18) . . ?
C228 C229 C230 118.3(18) . . ?
C225 C230 C229 122.6(19) . . ?
F14 P1 F12 93.0(14) . . ?
F14 P1 F11 97.2(14) . . ?
F12 P1 F11 168.0(13) . . ?
F14 P1 F13 178.9(11) . . ?
F12 P1 F13 87.3(11) . . ?
F11 P1 F13 82.6(12) . . ?
F14 P1 F16 91.6(9) . . ?
F12 P1 F16 91.5(8) . . ?
F11 P1 F16 94.5(9) . . ?
F13 P1 F16 87.4(7) . . ?
F14 P1 F15 90.2(9) . . ?
F12 P1 F15 89.2(8) . . ?
F11 P1 F15 84.4(9) . . ?
F13 P1 F15 90.8(8) . . ?
F16 P1 F15 178.1(8) . . ?
F25 P2 F24 94.8(15) . . ?
F25 P2 F21 91.4(9) . . ?
F24 P2 F21 91.1(10) . . ?
F25 P2 F23 92.7(14) . . ?
F24 P2 F23 172.0(14) . . ?
F21 P2 F23 91.6(9) . . ?
F25 P2 F26 177.4(15) . . ?
F24 P2 F26 87.7(12) . . ?
F21 P2 F26 89.2(9) . . ?
F23 P2 F26 84.8(11) . . ?
F25 P2 F22 84.8(10) . . ?
F24 P2 F22 86.2(9) . . ?
F21 P2 F22 175.1(10) . . ?
F23 P2 F22 91.6(9) . . ?
F26 P2 F22 94.7(10) . . ?
C001 C002 O001 108(3) . . ?
C001 C004 C003 106(2) . . ?
C003 O001 C002 114(3) . . ?
O001 C003 C004 103(3) . . ?
C002 C001 C004 108(3) . . ?
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 N28 1.873(11) . y
Co1 N18 1.894(11) . y
Co1 N21 1.925(11) . y
Co1 N11 1.928(14) . y
Co1 N114 1.966(12) . y
Co1 N214 1.971(13) . y
N11 C12 1.334(19) . ?
N11 C16 1.392(17) . ?
C12 C13 1.37(2) . ?
C13 C14 1.40(2) . ?
C14 C15 1.36(2) . ?
C15 C16 1.36(2) . ?
C16 C17 1.474(19) . ?
C17 N18 1.324(17) . ?
C17 C112 1.377(18) . ?
N18 C19 1.330(18) . ?
C19 C110 1.417(19) . ?
C19 C113 1.46(2) . ?
C110 C111 1.359(19) . ?
C111 C112 1.42(2) . ?
C111 C119 1.479(18) . ?
C113 N114 1.363(16) . ?
C113 C118 1.38(2) . ?
N114 C115 1.309(18) . ?
C115 C116 1.35(2) . ?
C116 C117 1.39(2) . ?
C117 C118 1.37(2) . ?
C119 C120 1.385(19) . ?
C119 C124 1.40(2) . ?
C120 C121 1.368(19) . ?
C121 C122 1.33(2) . ?
C122 C123 1.43(2) . ?
C122 C125 1.52(2) . ?
C123 C124 1.42(2) . ?
C125 C126 1.35(2) . ?
C125 C130 1.42(2) . ?
C126 C127 1.40(2) . ?
C127 C128 1.35(2) . ?
C128 C129 1.35(2) . ?
C129 C130 1.41(2) . ?
N21 C22 1.354(18) . ?
N21 C26 1.359(17) . ?
C22 C23 1.37(2) . ?
C23 C24 1.38(2) . ?
C24 C25 1.43(2) . ?
C25 C26 1.347(18) . ?
C26 C27 1.50(2) . ?
C27 N28 1.342(17) . ?
C27 C212 1.374(18) . ?
N28 C29 1.349(16) . ?
C29 C210 1.392(18) . ?
C29 C213 1.468(19) . ?
C210 C211 1.32(2) . ?
C211 C212 1.395(19) . ?
C211 C219 1.49(2) . ?
C213 C218 1.37(2) . ?
C213 N214 1.378(16) . ?
N214 C215 1.327(17) . ?
C215 C216 1.39(2) . ?
C216 C217 1.35(2) . ?
C217 C218 1.38(2) . ?
C219 C224 1.34(2) . ?
C219 C220 1.41(2) . ?
C220 C221 1.394(19) . ?
C221 C222 1.40(2) . ?
C222 C223 1.35(2) . ?
C222 C225 1.47(2) . ?
C223 C224 1.42(2) . ?
C225 C226 1.35(2) . ?
C225 C230 1.38(2) . ?
C226 C227 1.40(2) . ?
C227 C228 1.42(3) . ?
C228 C229 1.37(2) . ?
C229 C230 1.39(2) . ?
P1 F14 1.453(16) . ?
P1 F12 1.497(13) . ?
P1 F11 1.519(17) . ?
P1 F13 1.547(15) . ?
P1 F16 1.551(11) . ?
P1 F15 1.553(11) . ?
P2 F25 1.453(14) . ?
P2 F24 1.529(18) . ?
P2 F21 1.529(13) . ?
P2 F23 1.529(16) . ?
P2 F26 1.531(15) . ?
P2 F22 1.554(12) . ?
C002 C001 1.49(4) . ?
C002 O001 1.52(4) . ?
C004 C001 1.58(6) . ?
C004 C003 1.65(7) . ?
O001 C003 1.46(3) . ?
