#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003539.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_7003539
loop_
_publ_author_name
'Chaudhuri, Phalguni'
'Wagner, Rita'
'Pieper, Ulrich'
'Biswas, Biplab'
'Weyhermüller, Thomas'
_publ_section_title
;
 Effect of the substituents on the spin coupling between
 iminosemiquinone π-radicals mediated by diamagnetic metal ions: l.s.
 Co(iii) vs Ga(iii)
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1286
_journal_page_last               1288
_journal_paper_doi               10.1039/b717004a
_journal_year                    2008
_chemical_formula_sum            'C66 H69 Co F18 N3 O3'
_chemical_formula_weight         1353.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.494(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3974(3)
_cell_length_b                   22.8936(9)
_cell_length_c                   21.4790(9)
_cell_measurement_temperature    100(2)
_cell_volume                     6587.7(4)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'363 images at 1.0 deg. in phi and 206 images at 1.0 deg. in ω, 20 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            93422
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.8981
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'P2(1)/n, No.14'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         19130
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²+6.2167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                15672
_reflns_number_total             19130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717004a.txt
_cod_data_source_block           4
_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.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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^)+(0.0482P)^2^+6.2167P] 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^)+(0.0482P)^2^+6.2167P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7003539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.653418(16) 0.259178(9) 0.516980(10) 0.01236(5) Uani 1 d . . .
O1 O 0.60949(9) 0.20799(5) 0.45361(5) 0.0154(2) Uani 1 d . . .
C1 C 0.62904(12) 0.22652(7) 0.39788(7) 0.0145(3) Uani 1 d . . .
O2 O 0.61509(8) 0.20193(5) 0.57608(5) 0.0156(2) Uani 1 d . . .
C2 C 0.61274(12) 0.19176(7) 0.34315(8) 0.0164(3) Uani 1 d . . .
O3 O 0.69708(8) 0.30873(5) 0.58201(5) 0.0146(2) Uani 1 d . . .
C3 C 0.63156(13) 0.21819(7) 0.28693(8) 0.0183(3) Uani 1 d . . .
H3 H 0.6226 0.1956 0.2502 0.022 Uiso 1 calc R . .
C4 C 0.66383(13) 0.27763(7) 0.28001(8) 0.0171(3) Uani 1 d . . .
C5 C 0.68212(12) 0.31027(7) 0.33254(7) 0.0167(3) Uani 1 d . . .
H5 H 0.7035 0.3497 0.3290 0.020 Uiso 1 calc R . .
C6 C 0.66883(12) 0.28470(7) 0.39235(7) 0.0141(3) Uani 1 d . . .
N7 N 0.68608(10) 0.31029(6) 0.44837(6) 0.0134(2) Uani 1 d . . .
C8 C 0.72864(12) 0.36668(7) 0.45280(7) 0.0140(3) Uani 1 d . . .
C9 C 0.81853(12) 0.38002(7) 0.42316(7) 0.0154(3) Uani 1 d . . .
H9 H 0.8510 0.3513 0.3986 0.018 Uiso 1 calc R . .
C10 C 0.86011(12) 0.43543(7) 0.42973(8) 0.0167(3) Uani 1 d . . .
C11 C 0.81502(13) 0.47783(7) 0.46647(8) 0.0177(3) Uani 1 d . . .
H11 H 0.8446 0.5152 0.4716 0.021 Uiso 1 calc R . .
C12 C 0.72581(13) 0.46422(7) 0.49551(7) 0.0170(3) Uani 1 d . . .
C13 C 0.68191(13) 0.40950(7) 0.48863(7) 0.0160(3) Uani 1 d . . .
H13 H 0.6202 0.4012 0.5083 0.019 Uiso 1 calc R . .
C14 C 0.57670(13) 0.12841(7) 0.34904(8) 0.0193(3) Uani 1 d . . .
C15 C 0.47434(14) 0.12694(9) 0.38107(10) 0.0277(4) Uani 1 d . . .
H15A H 0.4508 0.0865 0.3836 0.042 Uiso 1 calc R . .
H15B H 0.4264 0.1502 0.3569 0.042 Uiso 1 calc R . .
H15C H 0.4806 0.1432 0.4231 0.042 Uiso 1 calc R . .
C16 C 0.65303(15) 0.09293(8) 0.38761(9) 0.0248(4) Uani 1 d . . .
H16A H 0.6307 0.0523 0.3905 0.037 Uiso 1 calc R . .
H16B H 0.6587 0.1097 0.4295 0.037 Uiso 1 calc R . .
H16C H 0.7182 0.0943 0.3673 0.037 Uiso 1 calc R . .
C17 C 0.56492(14) 0.09958(8) 0.28485(9) 0.0243(4) Uani 1 d . . .
H17A H 0.5428 0.0591 0.2900 0.037 Uiso 1 calc R . .
H17B H 0.6292 0.1001 0.2634 0.037 Uiso 1 calc R . .
H17C H 0.5153 0.1211 0.2602 0.037 Uiso 1 calc R . .
C18 C 0.67640(14) 0.30154(8) 0.21395(8) 0.0206(3) Uani 1 d . . .
C19 C 0.75763(16) 0.26635(9) 0.18017(9) 0.0280(4) Uani 1 d . . .
H19A H 0.7382 0.2251 0.1784 0.042 Uiso 1 calc R . .
H19B H 0.8211 0.2701 0.2029 0.042 Uiso 1 calc R . .
H19C H 0.7653 0.2814 0.1378 0.042 Uiso 1 calc R . .
C20 C 0.70729(16) 0.36612(8) 0.21383(9) 0.0259(4) Uani 1 d . . .
H20A H 0.7123 0.3799 0.1708 0.039 Uiso 1 calc R . .
H20B H 0.7721 0.3704 0.2348 0.039 Uiso 1 calc R . .
H20C H 0.6571 0.3892 0.2358 0.039 Uiso 1 calc R . .
C21 C 0.57658(15) 0.29552(9) 0.17840(9) 0.0272(4) Uani 1 d . . .
H21A H 0.5565 0.2544 0.1774 0.041 Uiso 1 calc R . .
H21B H 0.5845 0.3099 0.1357 0.041 Uiso 1 calc R . .
H21C H 0.5252 0.3185 0.1994 0.041 Uiso 1 calc R . .
C22 C 0.95317(14) 0.45097(8) 0.39461(9) 0.0226(3) Uani 1 d . . .
F23 F 1.00664(10) 0.40498(6) 0.37847(8) 0.0489(4) Uani 1 d . . .
F24 F 0.93152(11) 0.47897(8) 0.34204(8) 0.0591(5) Uani 1 d . . .
F25 F 1.01302(12) 0.48643(8) 0.42655(8) 0.0643(5) Uani 1 d . . .
C26 C 0.67332(15) 0.51031(8) 0.53322(9) 0.0235(4) Uani 1 d . . .
F27 F 0.61630(11) 0.48849(5) 0.57716(6) 0.0401(3) Uani 1 d . . .
F28 F 0.61606(15) 0.54430(7) 0.49813(7) 0.0625(5) Uani 1 d . . .
F29 F 0.73765(13) 0.54573(7) 0.56202(9) 0.0655(5) Uani 1 d . . .
C31 C 0.68463(12) 0.16352(7) 0.58687(7) 0.0151(3) Uani 1 d . . .
C32 C 0.67257(13) 0.11464(7) 0.62771(8) 0.0172(3) Uani 1 d . . .
C33 C 0.75316(13) 0.07788(7) 0.63427(8) 0.0185(3) Uani 1 d . . .
H33 H 0.7463 0.0452 0.6612 0.022 Uiso 1 calc R . .
C34 C 0.84667(13) 0.08532(7) 0.60348(8) 0.0172(3) Uani 1 d . . .
C35 C 0.85921(12) 0.13271(7) 0.56525(8) 0.0165(3) Uani 1 d . . .
H35 H 0.9211 0.1391 0.5451 0.020 Uiso 1 calc R . .
C36 C 0.77854(12) 0.17219(7) 0.55605(7) 0.0143(3) Uani 1 d . . .
N37 N 0.77916(10) 0.21959(6) 0.51951(6) 0.0141(2) Uani 1 d . . .
C38 C 0.86802(11) 0.23894(7) 0.49127(7) 0.0138(3) Uani 1 d . . .
C39 C 0.89161(12) 0.22190(7) 0.43107(7) 0.0150(3) Uani 1 d . . .
H39 H 0.8495 0.1955 0.4091 0.018 Uiso 1 calc R . .
C40 C 0.97731(12) 0.24380(7) 0.40318(8) 0.0166(3) Uani 1 d . . .
C41 C 1.03951(12) 0.28265(7) 0.43463(8) 0.0176(3) Uani 1 d . . .
H41 H 1.0971 0.2981 0.4151 0.021 Uiso 1 calc R . .
C42 C 1.01586(12) 0.29851(7) 0.49510(8) 0.0180(3) Uani 1 d . . .
C43 C 0.93076(12) 0.27735(7) 0.52381(8) 0.0172(3) Uani 1 d . . .
H43 H 0.9153 0.2888 0.5651 0.021 Uiso 1 calc R . .
C44 C 0.57320(14) 0.10492(8) 0.66120(9) 0.0222(3) Uani 1 d . . .
C45 C 0.57856(17) 0.05189(9) 0.70496(11) 0.0343(5) Uani 1 d . . .
H45A H 0.5144 0.0471 0.7260 0.052 Uiso 1 calc R . .
H45B H 0.6314 0.0581 0.7361 0.052 Uiso 1 calc R . .
H45C H 0.5932 0.0167 0.6807 0.052 Uiso 1 calc R . .
C46 C 0.54813(16) 0.15868(9) 0.70102(9) 0.0287(4) Uani 1 d . . .
H46A H 0.4860 0.1516 0.7236 0.043 Uiso 1 calc R . .
H46B H 0.5399 0.1928 0.6740 0.043 Uiso 1 calc R . .
H46C H 0.6025 0.1659 0.7309 0.043 Uiso 1 calc R . .
C47 C 0.49024(15) 0.09416(10) 0.61278(11) 0.0326(4) Uani 1 d . . .
H47A H 0.4264 0.0890 0.6340 0.049 Uiso 1 calc R . .
H47B H 0.5056 0.0589 0.5888 0.049 Uiso 1 calc R . .
H47C H 0.4857 0.1277 0.5846 0.049 Uiso 1 calc R . .
C48 C 0.92845(14) 0.03997(7) 0.61505(8) 0.0210(3) Uani 1 d . . .
C49 C 0.88897(16) -0.02096(8) 0.59613(10) 0.0281(4) Uani 1 d . . .
H49A H 0.8299 -0.0304 0.6208 0.042 Uiso 1 calc R . .
H49B H 0.9409 -0.0503 0.6038 0.042 Uiso 1 calc R . .
H49C H 0.8710 -0.0208 0.5518 0.042 Uiso 1 calc R . .
C50 C 0.95618(16) 0.04010(9) 0.68470(9) 0.0289(4) Uani 1 d . . .
H50A H 0.8976 0.0293 0.7092 0.043 Uiso 1 calc R . .
H50B H 0.9787 0.0792 0.6969 0.043 Uiso 1 calc R . .
H50C H 1.0099 0.0119 0.6924 0.043 Uiso 1 calc R . .
C51 C 1.02256(15) 0.05269(8) 0.57752(10) 0.0272(4) Uani 1 d . . .
H51A H 1.0719 0.0219 0.5851 0.041 Uiso 1 calc R . .
H51B H 1.0505 0.0904 0.5904 0.041 Uiso 1 calc R . .
H51C H 1.0056 0.0539 0.5331 0.041 Uiso 1 calc R . .
C52 C 1.00038(13) 0.22376(9) 0.33840(8) 0.0232(4) Uani 1 d . . .
F53 F 0.92670(9) 0.23615(7) 0.29838(6) 0.0421(3) Uani 1 d . . .
F54 F 1.08374(9) 0.24789(6) 0.31610(5) 0.0329(3) Uani 1 d . . .
F55 F 1.01324(11) 0.16558(6) 0.33591(6) 0.0381(3) Uani 1 d . . .
C56 C 1.08273(14) 0.33964(8) 0.53062(9) 0.0256(4) Uani 1 d D . .
F57 F 1.0440(6) 0.3935(2) 0.5288(4) 0.0423(17) Uani 0.50 d PD A 1
F58 F 1.1722(5) 0.3453(4) 0.5088(5) 0.081(4) Uani 0.50 d PD A 1
F59 F 1.0897(10) 0.3280(4) 0.5901(3) 0.074(4) Uani 0.50 d PD A 1
F57X F 1.0380(7) 0.3839(4) 0.5548(7) 0.064(5) Uani 0.32 d PD A 2
F58X F 1.1543(8) 0.3614(6) 0.4951(5) 0.051(3) Uani 0.32 d PD A 2
F59X F 1.1300(12) 0.3110(5) 0.5746(6) 0.100(8) Uani 0.32 d PD A 2
F57Y F 1.0898(18) 0.3909(5) 0.5070(9) 0.068(7) Uani 0.18 d PD A 3
F58Y F 1.1740(8) 0.3176(9) 0.5345(10) 0.079(9) Uani 0.18 d PD A 3
F59Y F 1.0576(12) 0.3468(10) 0.5902(4) 0.038(4) Uani 0.18 d PD A 3
C61 C 0.62306(12) 0.33415(7) 0.61042(7) 0.0134(3) Uani 1 d . . .
C62 C 0.63481(12) 0.36887(7) 0.66512(7) 0.0147(3) Uani 1 d . . .
C63 C 0.55045(12) 0.39693(7) 0.68610(7) 0.0160(3) Uani 1 d . . .
H63 H 0.5568 0.4205 0.7223 0.019 Uiso 1 calc R . .
C64 C 0.45347(12) 0.39312(7) 0.65706(7) 0.0149(3) Uani 1 d . . .
C65 C 0.44166(12) 0.35797(7) 0.60572(7) 0.0150(3) Uani 1 d . . .
H65 H 0.3779 0.3536 0.5866 0.018 Uiso 1 calc R . .
C66 C 0.52557(12) 0.32823(7) 0.58156(7) 0.0136(3) Uani 1 d . . .
N67 N 0.52784(10) 0.29573(6) 0.52966(6) 0.0146(3) Uani 1 d . . .
C68 C 0.44364(12) 0.28463(7) 0.49112(7) 0.0150(3) Uani 1 d . . .
C69 C 0.38167(12) 0.23740(7) 0.50348(8) 0.0178(3) Uani 1 d . . .
H69 H 0.3899 0.2156 0.5408 0.021 Uiso 1 calc R . .
C70 C 0.30738(12) 0.22240(8) 0.46065(8) 0.0191(3) Uani 1 d . . .
C71 C 0.29449(12) 0.25392(8) 0.40580(8) 0.0194(3) Uani 1 d . . .
H71 H 0.2450 0.2427 0.3762 0.023 Uiso 1 calc R . .
C72 C 0.35523(13) 0.30215(8) 0.39494(8) 0.0194(3) Uani 1 d . . .
C73 C 0.42968(12) 0.31777(7) 0.43708(8) 0.0180(3) Uani 1 d . . .
H73 H 0.4708 0.3507 0.4293 0.022 Uiso 1 calc R . .
C74 C 0.73772(12) 0.37380(7) 0.69677(8) 0.0171(3) Uani 1 d . . .
C75 C 0.73262(14) 0.41034(9) 0.75663(9) 0.0271(4) Uani 1 d . . .
H75A H 0.7989 0.4120 0.7762 0.041 Uiso 1 calc R . .
H75B H 0.6854 0.3923 0.7854 0.041 Uiso 1 calc R . .
H75C H 0.7103 0.4500 0.7464 0.041 Uiso 1 calc R . .
C76 C 0.77606(13) 0.31243(8) 0.71434(8) 0.0224(3) Uani 1 d . . .
H76A H 0.8417 0.3158 0.7345 0.034 Uiso 1 calc R . .
H76B H 0.7817 0.2886 0.6766 0.034 Uiso 1 calc R . .
H76C H 0.7291 0.2939 0.7430 0.034 Uiso 1 calc R . .
C77 C 0.81207(13) 0.40374(8) 0.65249(9) 0.0225(3) Uani 1 d . . .
H77A H 0.8782 0.4051 0.6722 0.034 Uiso 1 calc R . .
H77B H 0.7894 0.4436 0.6436 0.034 Uiso 1 calc R . .
H77C H 0.8158 0.3816 0.6136 0.034 Uiso 1 calc R . .
C78 C 0.36866(12) 0.43063(7) 0.68254(7) 0.0159(3) Uani 1 d . . .
C79 C 0.26916(12) 0.41823(8) 0.64936(8) 0.0186(3) Uani 1 d . . .
H79A H 0.2169 0.4430 0.6671 0.028 Uiso 1 calc R . .
H79B H 0.2513 0.3771 0.6549 0.028 Uiso 1 calc R . .
H79C H 0.2756 0.4267 0.6049 0.028 Uiso 1 calc R . .
C80 C 0.35463(13) 0.41897(8) 0.75236(8) 0.0205(3) Uani 1 d . . .
H80A H 0.3046 0.4460 0.7689 0.031 Uiso 1 calc R . .
H80B H 0.4182 0.4249 0.7743 0.031 Uiso 1 calc R . .
H80C H 0.3321 0.3787 0.7584 0.031 Uiso 1 calc R . .
C81 C 0.39522(14) 0.49542(7) 0.67170(9) 0.0217(3) Uani 1 d . . .
H81A H 0.3423 0.5203 0.6885 0.032 Uiso 1 calc R . .
H81B H 0.4017 0.5027 0.6269 0.032 Uiso 1 calc R . .
H81C H 0.4585 0.5045 0.6928 0.032 Uiso 1 calc R . .
C82 C 0.24128(14) 0.17093(8) 0.47436(10) 0.0260(4) Uani 1 d . . .
F83 F 0.17168(11) 0.18433(6) 0.51625(7) 0.0455(4) Uani 1 d . . .
F84 F 0.29161(10) 0.12597(6) 0.49663(9) 0.0546(5) Uani 1 d . . .
F85 F 0.19079(12) 0.15317(7) 0.42432(7) 0.0530(4) Uani 1 d . . .
C86 C 0.34037(16) 0.33642(9) 0.33600(9) 0.0303(4) Uani 1 d . . .
F87 F 0.39431(12) 0.38469(7) 0.33401(7) 0.0482(4) Uani 1 d . . .
F88 F 0.36223(17) 0.30563(8) 0.28602(6) 0.0679(5) Uani 1 d . . .
F89 F 0.24579(12) 0.35377(9) 0.32927(9) 0.0707(6) Uani 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
O1 Co1 O3 178.43(5) . . ?
O1 Co1 O2 88.23(5) . . ?
O3 Co1 O2 90.23(5) . . ?
O1 Co1 N67 96.08(5) . . ?
O3 Co1 N67 84.17(5) . . ?
O2 Co1 N67 87.90(5) . . ?
O1 Co1 N37 89.73(5) . . ?
O3 Co1 N37 89.80(5) . . ?
O2 Co1 N37 84.10(5) . . ?
N67 Co1 N37 169.96(6) . . ?
O1 Co1 N7 84.11(5) . . ?
O3 Co1 N7 97.44(5) . . ?
O2 Co1 N7 172.34(5) . . ?
N67 Co1 N7 92.82(6) . . ?
N37 Co1 N7 95.92(6) . . ?
C1 O1 Co1 113.45(10) . . ?
O1 C1 C2 122.92(14) . . ?
O1 C1 C6 117.13(14) . . ?
C2 C1 C6 119.95(14) . . ?
C31 O2 Co1 112.86(10) . . ?
C3 C2 C1 116.58(15) . . ?
C3 C2 C14 123.25(15) . . ?
C1 C2 C14 120.17(15) . . ?
C61 O3 Co1 112.44(10) . . ?
C2 C3 C4 124.42(15) . . ?
C5 C4 C3 118.82(15) . . ?
C5 C4 C18 123.11(15) . . ?
C3 C4 C18 118.06(14) . . ?
C4 C5 C6 119.65(15) . . ?
N7 C6 C5 126.95(14) . . ?
N7 C6 C1 112.75(14) . . ?
C5 C6 C1 120.24(14) . . ?
C6 N7 C8 121.29(13) . . ?
C6 N7 Co1 112.12(10) . . ?
C8 N7 Co1 126.49(10) . . ?
C13 C8 C9 119.23(14) . . ?
C13 C8 N7 119.67(14) . . ?
C9 C8 N7 121.08(14) . . ?
C10 C9 C8 119.83(15) . . ?
C9 C10 C11 121.17(15) . . ?
C9 C10 C22 119.80(15) . . ?
C11 C10 C22 118.98(15) . . ?
C12 C11 C10 118.53(15) . . ?
C11 C12 C13 121.28(15) . . ?
C11 C12 C26 119.44(15) . . ?
C13 C12 C26 119.24(15) . . ?
C12 C13 C8 119.94(15) . . ?
C2 C14 C17 111.25(14) . . ?
C2 C14 C15 109.86(14) . . ?
C17 C14 C15 107.86(14) . . ?
C2 C14 C16 109.55(14) . . ?
C17 C14 C16 108.58(15) . . ?
C15 C14 C16 109.72(16) . . ?
C4 C18 C20 112.19(14) . . ?
C4 C18 C21 108.99(15) . . ?
C20 C18 C21 108.56(15) . . ?
C4 C18 C19 109.46(14) . . ?
C20 C18 C19 108.14(16) . . ?
C21 C18 C19 109.48(15) . . ?
F23 C22 F25 107.23(17) . . ?
F23 C22 F24 106.05(17) . . ?
F25 C22 F24 105.71(18) . . ?
F23 C22 C10 113.35(15) . . ?
F25 C22 C10 112.62(16) . . ?
F24 C22 C10 111.36(15) . . ?
F27 C26 F28 107.09(17) . . ?
F27 C26 F29 105.95(16) . . ?
F28 C26 F29 106.04(18) . . ?
F27 C26 C12 113.29(14) . . ?
F28 C26 C12 112.09(15) . . ?
F29 C26 C12 111.88(16) . . ?
O2 C31 C32 123.58(15) . . ?
O2 C31 C36 116.88(14) . . ?
C32 C31 C36 119.53(15) . . ?
C33 C32 C31 116.64(15) . . ?
C33 C32 C44 123.13(15) . . ?
C31 C32 C44 120.23(15) . . ?
C32 C33 C34 124.69(15) . . ?
C35 C34 C33 118.86(15) . . ?
C35 C34 C48 122.90(15) . . ?
C33 C34 C48 118.24(14) . . ?
C34 C35 C36 119.28(15) . . ?
N37 C36 C35 126.02(15) . . ?
N37 C36 C31 113.01(14) . . ?
C35 C36 C31 120.98(14) . . ?
C36 N37 C38 121.03(14) . . ?
C36 N37 Co1 112.99(11) . . ?
C38 N37 Co1 125.77(10) . . ?
C39 C38 C43 120.05(15) . . ?
C39 C38 N37 120.73(14) . . ?
C43 C38 N37 119.19(14) . . ?
C38 C39 C40 119.61(15) . . ?
C41 C40 C39 120.94(15) . . ?
C41 C40 C52 121.27(15) . . ?
C39 C40 C52 117.78(15) . . ?
C42 C41 C40 118.78(15) . . ?
C41 C42 C43 121.29(15) . . ?
C41 C42 C56 119.93(15) . . ?
C43 C42 C56 118.78(16) . . ?
C42 C43 C38 119.31(15) . . ?
C32 C44 C47 109.36(15) . . ?
C32 C44 C45 111.42(16) . . ?
C47 C44 C45 108.50(17) . . ?
C32 C44 C46 109.83(15) . . ?
C47 C44 C46 110.17(17) . . ?
C45 C44 C46 107.54(16) . . ?
C34 C48 C51 112.21(14) . . ?
C34 C48 C50 108.89(15) . . ?
C51 C48 C50 108.59(16) . . ?
C34 C48 C49 109.10(15) . . ?
C51 C48 C49 108.36(16) . . ?
C50 C48 C49 109.68(15) . . ?
F53 C52 F54 107.26(15) . . ?
F53 C52 F55 106.23(16) . . ?
F54 C52 F55 106.69(15) . . ?
F53 C52 C40 112.06(15) . . ?
F54 C52 C40 112.65(15) . . ?
F55 C52 C40 111.57(15) . . ?
F57Y C56 F57X 58.5(9) . . ?
F57Y C56 F58 72.2(9) . . ?
F57X C56 F58 120.1(7) . . ?
F57Y C56 F59X 135.0(9) . . ?
F57X C56 F59X 109.0(6) . . ?
F58 C56 F59X 82.4(8) . . ?
F57Y C56 F59 124.7(8) . . ?
F57X C56 F59 78.2(5) . . ?
F58 C56 F59 108.3(5) . . ?
F59X C56 F59 33.1(7) . . ?
F57Y C56 F58Y 107.6(6) . . ?
F57X C56 F58Y 134.9(10) . . ?
F58 C56 F58Y 37.4(8) . . ?
F59X C56 F58Y 47.4(10) . . ?
F59 C56 F58Y 78.6(8) . . ?
F57Y C56 F58X 51.2(10) . . ?
F57X C56 F58X 106.2(5) . . ?
F58 C56 F58X 23.1(7) . . ?
F59X C56 F58X 104.8(6) . . ?
F59 C56 F58X 126.3(8) . . ?
F58Y C56 F58X 60.5(10) . . ?
F57Y C56 F59Y 106.7(6) . . ?
F57X C56 F59Y 52.8(7) . . ?
F58 C56 F59Y 125.1(8) . . ?
F59X C56 F59Y 59.7(9) . . ?
F59 C56 F59Y 26.6(7) . . ?
F58Y C56 F59Y 103.1(6) . . ?
F58X C56 F59Y 133.9(9) . . ?
F57Y C56 F57 34.4(10) . . ?
F57X C56 F57 26.7(5) . . ?
F58 C56 F57 104.8(4) . . ?
F59X C56 F57 131.9(6) . . ?
F59 C56 F57 104.0(4) . . ?
F58Y C56 F57 135.2(9) . . ?
F58X C56 F57 85.4(6) . . ?
F59Y C56 F57 79.3(8) . . ?
F57Y C56 C42 114.7(6) . . ?
F57X C56 C42 114.8(5) . . ?
F58 C56 C42 115.3(4) . . ?
F59X C56 C42 109.6(6) . . ?
F59 C56 C42 113.9(4) . . ?
F58Y C56 C42 109.9(7) . . ?
F58X C56 C42 111.9(6) . . ?
F59Y C56 C42 114.1(7) . . ?
F57 C56 C42 109.4(3) . . ?
O3 C61 C62 123.67(14) . . ?
O3 C61 C66 116.38(13) . . ?
C62 C61 C66 119.87(14) . . ?
C63 C62 C61 116.35(14) . . ?
C63 C62 C74 123.79(14) . . ?
C61 C62 C74 119.86(14) . . ?
C62 C63 C64 124.71(15) . . ?
C65 C64 C63 118.76(15) . . ?
C65 C64 C78 122.39(14) . . ?
C63 C64 C78 118.78(14) . . ?
C64 C65 C66 119.31(15) . . ?
N67 C66 C65 126.52(14) . . ?
N67 C66 C61 112.41(14) . . ?
C65 C66 C61 120.94(14) . . ?
C66 N67 C68 124.17(14) . . ?
C66 N67 Co1 112.95(11) . . ?
C68 N67 Co1 122.60(10) . . ?
C69 C68 C73 120.32(15) . . ?
C69 C68 N67 120.13(15) . . ?
C73 C68 N67 119.21(14) . . ?
C68 C69 C70 119.36(16) . . ?
C71 C70 C69 120.96(16) . . ?
C71 C70 C82 120.19(16) . . ?
C69 C70 C82 118.84(16) . . ?
C70 C71 C72 118.99(15) . . ?
C73 C72 C71 120.85(16) . . ?
C73 C72 C86 120.31(16) . . ?
C71 C72 C86 118.83(16) . . ?
C72 C73 C68 119.47(16) . . ?
C75 C74 C62 111.36(14) . . ?
C75 C74 C76 107.97(14) . . ?
C62 C74 C76 109.71(13) . . ?
C75 C74 C77 107.90(15) . . ?
C62 C74 C77 109.97(13) . . ?
C76 C74 C77 109.89(14) . . ?
C64 C78 C79 112.05(13) . . ?
C64 C78 C80 110.45(13) . . ?
C79 C78 C80 107.97(14) . . ?
C64 C78 C81 108.22(13) . . ?
C79 C78 C81 107.97(14) . . ?
C80 C78 C81 110.15(14) . . ?
F84 C82 F85 108.05(18) . . ?
F84 C82 F83 107.00(18) . . ?
F85 C82 F83 105.16(16) . . ?
F84 C82 C70 112.49(15) . . ?
F85 C82 C70 112.20(17) . . ?
F83 C82 C70 111.54(16) . . ?
F88 C86 F87 107.17(19) . . ?
F88 C86 F89 106.75(19) . . ?
F87 C86 F89 105.47(19) . . ?
F88 C86 C72 112.22(18) . . ?
F87 C86 C72 113.32(16) . . ?
F89 C86 C72 111.45(18) . . ?
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 O1 1.8865(11) . ?
Co1 O3 1.8885(11) . ?
Co1 O2 1.8984(11) . ?
Co1 N67 1.9007(14) . ?
Co1 N37 1.9133(14) . ?
Co1 N7 1.9348(13) . ?
O1 C1 1.2987(19) . ?
C1 C2 1.435(2) . ?
C1 C6 1.440(2) . ?
O2 C31 1.301(2) . ?
C2 C3 1.376(2) . ?
C2 C14 1.534(2) . ?
O3 C61 1.3058(19) . ?
C3 C4 1.436(2) . ?
C4 C5 1.374(2) . ?
C4 C18 1.531(2) . ?
C5 C6 1.424(2) . ?
C6 N7 1.356(2) . ?
N7 C8 1.414(2) . ?
C8 C13 1.398(2) . ?
C8 C9 1.401(2) . ?
C9 C10 1.392(2) . ?
C10 C11 1.392(2) . ?
C10 C22 1.505(2) . ?
C11 C12 1.388(2) . ?
C12 C13 1.391(2) . ?
C12 C26 1.508(2) . ?
C14 C17 1.535(2) . ?
C14 C15 1.540(2) . ?
C14 C16 1.542(3) . ?
C18 C20 1.535(3) . ?
C18 C21 1.540(3) . ?
C18 C19 1.541(3) . ?
C22 F23 1.321(2) . ?
C22 F25 1.328(2) . ?
C22 F24 1.328(2) . ?
C26 F27 1.318(2) . ?
C26 F28 1.324(2) . ?
C26 F29 1.332(2) . ?
C31 C32 1.432(2) . ?
C31 C36 1.440(2) . ?
C32 C33 1.375(2) . ?
C32 C44 1.535(2) . ?
C33 C34 1.432(2) . ?
C34 C35 1.372(2) . ?
C34 C48 1.528(2) . ?
C35 C36 1.421(2) . ?
C36 N37 1.339(2) . ?
N37 C38 1.412(2) . ?
C38 C39 1.390(2) . ?
C38 C43 1.399(2) . ?
C39 C40 1.393(2) . ?
C40 C41 1.390(2) . ?
C40 C52 1.500(2) . ?
C41 C42 1.388(2) . ?
C42 C43 1.388(2) . ?
C42 C56 1.503(2) . ?
C44 C47 1.535(3) . ?
C44 C45 1.537(3) . ?
C44 C46 1.538(3) . ?
C48 C51 1.530(3) . ?
C48 C50 1.538(3) . ?
C48 C49 1.545(3) . ?
C52 F53 1.334(2) . ?
C52 F54 1.338(2) . ?
C52 F55 1.344(2) . ?
C56 F57Y 1.282(6) . ?
C56 F57X 1.288(6) . ?
C56 F58 1.297(5) . ?
C56 F59X 1.308(6) . ?
C56 F59 1.308(5) . ?
C56 F58Y 1.325(7) . ?
C56 F58X 1.327(6) . ?
C56 F59Y 1.335(6) . ?
C56 F57 1.339(4) . ?
C61 C62 1.426(2) . ?
C61 C66 1.447(2) . ?
C62 C63 1.379(2) . ?
C62 C74 1.536(2) . ?
C63 C64 1.439(2) . ?
C64 C65 1.373(2) . ?
C64 C78 1.529(2) . ?
C65 C66 1.416(2) . ?
C66 N67 1.341(2) . ?
N67 C68 1.416(2) . ?
C68 C69 1.390(2) . ?
C68 C73 1.398(2) . ?
C69 C70 1.392(2) . ?
C70 C71 1.391(2) . ?
C70 C82 1.505(2) . ?
C71 C72 1.392(2) . ?
C72 C73 1.388(2) . ?
C72 C86 1.501(3) . ?
C74 C75 1.536(2) . ?
C74 C76 1.542(2) . ?
C74 C77 1.544(2) . ?
C78 C79 1.533(2) . ?
C78 C80 1.536(2) . ?
C78 C81 1.544(2) . ?
C82 F84 1.318(2) . ?
C82 F85 1.329(2) . ?
C82 F83 1.337(2) . ?
C86 F88 1.319(3) . ?
C86 F87 1.321(2) . ?
C86 F89 1.335(3) . ?
