#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009546.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_7009546
loop_
_publ_author_name
'He Cheng'
'Duan Chun-ying'
'Fang Chen-jie'
'Meng Qing-jin'
_publ_section_title
;
 Self-assembled dinuclear molecular box [Ag2L2]2+ and triple helicates
 [Co2L3]4+,
 [Ni2L3]4+{L = bis[4-(2-pyridylmethyleneamino)phenyl]
 ether}
;
_journal_issue                   14
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              2419
_journal_page_last               2424
_journal_paper_doi               10.1039/b001820l
_journal_year                    2000
_chemical_formula_sum            'C74.5 H59 B4 Co2 F16 N13 O3.5'
_chemical_formula_weight         1657.45
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 112.93(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.780(4)
_cell_length_b                   18.385(3)
_cell_length_c                   20.144(6)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.64
_cell_measurement_theta_min      5.41
_cell_volume                     7770(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7817
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        11.36
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.522
_exptl_crystal_colour            'orange                 '
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       'prism                 '
_exptl_crystal_F_000             3372
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.083
_refine_ls_goodness_of_fit_obs   1.316
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.238
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_obs          0.0772
_refine_ls_shift/esd_max         -0.013
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0920P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2185
_refine_ls_wR_factor_obs         0.1606
_reflns_number_observed          3413
_reflns_number_total             7319
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001820l.txt
_cod_data_source_block           Co1
_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^)+(0.0920P)^2^+0.0000P] 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^)+(0.0920P)^2^+0.0000P] 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        7769.8(29)
_cod_original_sg_symbol_H-M      'Cc  '
_cod_original_formula_sum        'C74.50 H59 B4 Co2 F16 N13 O3.50'
_cod_database_code               7009546
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 -0.24308(6) -0.19101(6) -0.18072(6) 0.0667(4) Uani 1 d . .
Co2 Co 0.13859(6) 0.17619(7) 0.20765(6) 0.0717(4) Uani 1 d . .
O1 O 0.0296(3) -0.1892(3) 0.1433(3) 0.097(3) Uani 1 d . .
O2 O -0.0076(3) 0.0692(3) -0.1642(3) 0.099(2) Uani 1 d . .
O3 O -0.1944(3) 0.1481(3) 0.0051(3) 0.082(2) Uani 1 d . .
N1 N -0.3317(4) -0.2044(4) -0.1730(4) 0.075(3) Uani 1 d . .
N2 N -0.2159(3) -0.2014(3) -0.0680(3) 0.067(2) Uani 1 d . .
N3 N 0.1668(3) 0.0678(4) 0.1855(3) 0.066(2) Uani 1 d . .
N4 N 0.2321(4) 0.1972(5) 0.2075(4) 0.091(3) Uani 1 d . .
N5 N -0.2131(3) -0.3022(4) -0.1829(3) 0.072(2) Uani 1 d . .
N6 N -0.1503(3) -0.1803(4) -0.1826(3) 0.067(2) Uani 1 d . .
N7 N 0.0846(3) 0.2154(4) 0.0994(4) 0.068(2) Uani 1 d . .
N8 N 0.1219(3) 0.2866(4) 0.2246(3) 0.075(3) Uani 1 d . .
N9 N -0.2857(4) -0.1812(4) -0.2952(4) 0.081(3) Uani 1 d . .
N10 N -0.2618(3) -0.0756(4) -0.1983(4) 0.075(2) Uani 1 d . .
N11 N 0.0517(3) 0.1450(3) 0.2194(3) 0.057(2) Uani 1 d . .
N12 N 0.1703(3) 0.1533(4) 0.3197(3) 0.068(2) Uani 1 d . .
C1 C -0.3896(5) -0.2034(5) -0.2235(5) 0.090(4) Uani 1 d . .
H1A H -0.3940(5) -0.2011(5) -0.2713(5) 0.108 Uiso 1 calc R .
C2 C -0.4449(5) -0.2058(6) -0.2091(6) 0.095(4) Uani 1 d . .
H2A H -0.4843(5) -0.2008(6) -0.2472(6) 0.114 Uiso 1 calc R .
C3 C -0.4434(5) -0.2146(5) -0.1448(6) 0.096(4) Uani 1 d . .
H3A H -0.4801(5) -0.2205(5) -0.1355(6) 0.115 Uiso 1 calc R .
C4 C -0.3813(5) -0.2146(5) -0.0895(5) 0.088(3) Uani 1 d . .
H4A H -0.3766(5) -0.2164(5) -0.0415(5) 0.105 Uiso 1 calc R .
C5 C -0.3292(5) -0.2121(5) -0.1054(5) 0.075(3) Uani 1 d . .
C6 C -0.2618(5) -0.2118(4) -0.0506(5) 0.072(3) Uani 1 d . .
H6A H -0.2542(5) -0.2196(4) -0.0024(5) 0.086 Uiso 1 calc R .
C7 C -0.1542(4) -0.1985(4) -0.0109(4) 0.068(3) Uani 1 d . .
C8 C -0.1084(5) -0.2516(5) -0.0032(5) 0.107(4) Uani 1 d . .
H8A H -0.1191(5) -0.2909(5) -0.0348(5) 0.128 Uiso 1 calc R .
C9 C -0.0493(6) -0.2480(6) 0.0484(5) 0.117(5) Uani 1 d . .
H9A H -0.0209(6) -0.2862(6) 0.0543(5) 0.140 Uiso 1 calc R .
C10 C -0.0317(5) -0.1905(5) 0.0904(4) 0.080(3) Uani 1 d . .
C11 C -0.0744(6) -0.1345(6) 0.0836(7) 0.137(6) Uani 1 d . .
H11A H -0.0615(6) -0.0938(6) 0.1131(7) 0.164 Uiso 1 calc R .
C12 C -0.1360(5) -0.1393(5) 0.0332(6) 0.113(5) Uani 1 d . .
H12A H -0.1650(5) -0.1023(5) 0.0292(6) 0.136 Uiso 1 calc R .
C13 C 0.0624(5) -0.1258(5) 0.1534(5) 0.082(3) Uani 1 d . .
C14 C 0.0804(5) -0.0975(6) 0.0984(5) 0.105(4) Uani 1 d . .
H14A H 0.0697(5) -0.1221(6) 0.0549(5) 0.126 Uiso 1 calc R .
C15 C 0.1126(5) -0.0356(5) 0.1098(5) 0.092(4) Uani 1 d . .
H15A H 0.1236(5) -0.0172(5) 0.0731(5) 0.111 Uiso 1 calc R .
C16 C 0.1306(4) 0.0024(5) 0.1731(4) 0.066(3) Uani 1 d . .
C17 C 0.1143(4) -0.0234(5) 0.2268(4) 0.074(3) Uani 1 d . .
H17A H 0.1262(4) 0.0016(5) 0.2702(4) 0.089 Uiso 1 calc R .
C18 C 0.0788(4) -0.0891(5) 0.2160(5) 0.078(3) Uani 1 d . .
H18A H 0.0669(4) -0.1067(5) 0.2522(5) 0.094 Uiso 1 calc R .
C19 C 0.2205(5) 0.0674(5) 0.1799(5) 0.081(3) Uani 1 d . .
H19A H 0.2362(5) 0.0246(5) 0.1683(5) 0.097 Uiso 1 calc R .
C20 C 0.2582(5) 0.1361(6) 0.1919(5) 0.092(4) Uani 1 d . .
C21 C 0.3155(5) 0.1373(9) 0.1847(7) 0.138(5) Uani 1 d . .
H21A H 0.3326(5) 0.0953(9) 0.1736(7) 0.165 Uiso 1 calc R .
C22 C 0.3480(6) 0.2048(10) 0.1949(8) 0.170(7) Uani 1 d . .
H22A H 0.3864(6) 0.2091(10) 0.1891(8) 0.204 Uiso 1 calc R .
C23 C 0.3213(6) 0.2626(9) 0.2134(7) 0.152(6) Uani 1 d . .
H23A H 0.3439(6) 0.3061(9) 0.2247(7) 0.182 Uiso 1 calc R .
C24 C 0.2641(5) 0.2601(7) 0.2163(6) 0.111(4) Uani 1 d . .
H24A H 0.2459(5) 0.3027(7) 0.2245(6) 0.133 Uiso 1 calc R .
C25 C -0.2433(6) -0.3627(4) -0.1739(5) 0.084(3) Uani 1 d . .
H25A H -0.2814(6) -0.3575(4) -0.1675(5) 0.101 Uiso 1 calc R .
C26 C -0.2198(6) -0.4304(5) -0.1739(5) 0.103(4) Uani 1 d . .
H26A H -0.2418(6) -0.4715(5) -0.1695(5) 0.124 Uiso 1 calc R .
C27 C -0.1605(6) -0.4364(6) -0.1809(6) 0.115(5) Uani 1 d . .
H27A H -0.1431(6) -0.4821(6) -0.1812(6) 0.138 Uiso 1 calc R .
C28 C -0.1291(6) -0.3763(5) -0.1871(7) 0.126(5) Uani 1 d . .
H28A H -0.0899(6) -0.3800(5) -0.1909(7) 0.151 Uiso 1 calc R .
C29 C -0.1568(5) -0.3078(5) -0.1875(5) 0.082(3) Uani 1 d . .
C30 C -0.1259(5) -0.2414(5) -0.1923(5) 0.084(3) Uani 1 d . .
H30A H -0.0893(5) -0.2420(5) -0.2021(5) 0.101 Uiso 1 calc R .
C31 C -0.1146(4) -0.1159(4) -0.1795(4) 0.063(3) Uani 1 d . .
C32 C -0.1189(4) -0.0793(5) -0.2389(5) 0.081(3) Uani 1 d . .
H32A H -0.1447(4) -0.0967(5) -0.2842(5) 0.097 Uiso 1 calc R .
C33 C -0.0843(4) -0.0150(6) -0.2321(4) 0.085(3) Uani 1 d . .
H33A H -0.0895(4) 0.0119(6) -0.2731(4) 0.101 Uiso 1 calc R .
C34 C -0.0423(4) 0.0093(5) -0.1654(4) 0.069(3) Uani 1 d . .
C35 C -0.0392(5) -0.0294(5) -0.1056(5) 0.097(4) Uani 1 d . .
H35A H -0.0126(5) -0.0138(5) -0.0598(5) 0.116 Uiso 1 calc R .
C36 C -0.0749(5) -0.0901(5) -0.1136(5) 0.091(4) Uani 1 d . .
H36A H -0.0723(5) -0.1153(5) -0.0726(5) 0.110 Uiso 1 calc R .
C37 C 0.0159(5) 0.1061(5) -0.0970(5) 0.082(3) Uani 1 d . .
C38 C -0.0269(5) 0.1488(6) -0.0782(5) 0.091(4) Uani 1 d . .
H38A H -0.0695(5) 0.1536(6) -0.1090(5) 0.110 Uiso 1 calc R .
C39 C -0.0033(4) 0.1820(5) -0.0143(5) 0.080(3) Uani 1 d . .
H39A H -0.0306(4) 0.2092(5) 0.0003(5) 0.096 Uiso 1 calc R .
C40 C 0.0607(4) 0.1772(5) 0.0313(5) 0.074(3) Uani 1 d . .
C41 C 0.1013(5) 0.1374(5) 0.0111(5) 0.087(3) Uani 1 d . .
H41A H 0.1442(5) 0.1350(5) 0.0411(5) 0.104 Uiso 1 calc R .
C42 C 0.0794(5) 0.1012(5) -0.0527(5) 0.094(4) Uani 1 d . .
H42A H 0.1070(5) 0.0735(5) -0.0662(5) 0.113 Uiso 1 calc R .
C43 C 0.0662(5) 0.2815(5) 0.0985(5) 0.082(3) Uani 1 d . .
H43A H 0.0410(5) 0.3033(5) 0.0551(5) 0.099 Uiso 1 calc R .
C44 C 0.0847(4) 0.3219(5) 0.1652(5) 0.076(3) Uani 1 d . .
C45 C 0.0645(6) 0.3922(6) 0.1665(6) 0.112(4) Uani 1 d . .
H45A H 0.0390(6) 0.4151(6) 0.1238(6) 0.135 Uiso 1 calc R .
C46 C 0.0825(6) 0.4293(6) 0.2326(6) 0.124(5) Uani 1 d . .
H46A H 0.0707(6) 0.4772(6) 0.2356(6) 0.149 Uiso 1 calc R .
C47 C 0.1195(5) 0.3886(6) 0.2936(6) 0.105(4) Uani 1 d . .
H47A H 0.1312(5) 0.4092(6) 0.3391(6) 0.126 Uiso 1 calc R .
C48 C 0.1385(5) 0.3199(6) 0.2876(5) 0.098(4) Uani 1 d . .
H48A H 0.1642(5) 0.2953(6) 0.3292(5) 0.117 Uiso 1 calc R .
C49 C -0.2927(5) -0.2360(6) -0.3419(5) 0.090(4) Uani 1 d . .
H49A H -0.2823(5) -0.2829(6) -0.3239(5) 0.108 Uiso 1 calc R .
C50 C -0.3141(7) -0.2259(7) -0.4133(6) 0.141(6) Uani 1 d . .
H50A H -0.3177(7) -0.2640(7) -0.4450(6) 0.169 Uiso 1 calc R .
C51 C -0.3309(9) -0.1530(10) -0.4375(7) 0.209(10) Uani 1 d . .
H51A H -0.3474(9) -0.1429(10) -0.4866(7) 0.251 Uiso 1 calc R .
C52 C -0.3232(8) -0.0982(6) -0.3896(5) 0.145(6) Uani 1 d . .
H52A H -0.3344(8) -0.0507(6) -0.4054(5) 0.174 Uiso 1 calc R .
C53 C -0.2993(5) -0.1139(5) -0.3196(5) 0.091(4) Uani 1 d . .
C54 C -0.2874(5) -0.0599(5) -0.2665(5) 0.086(4) Uani 1 d . .
H54A H -0.2981(5) -0.0119(5) -0.2806(5) 0.104 Uiso 1 calc R .
C55 C -0.2479(4) -0.0153(4) -0.1477(4) 0.062(3) Uani 1 d . .
C56 C -0.2159(4) 0.0439(5) -0.1577(5) 0.073(3) Uani 1 d . .
H56A H -0.2057(4) 0.0471(5) -0.1980(5) 0.087 Uiso 1 calc R .
C57 C -0.1985(4) 0.1000(5) -0.1055(5) 0.078(3) Uani 1 d . .
H57A H -0.1778(4) 0.1413(5) -0.1122(5) 0.093 Uiso 1 calc R .
C58 C -0.2118(4) 0.0939(5) -0.0460(5) 0.069(3) Uani 1 d . .
C59 C -0.2454(4) 0.0349(5) -0.0376(5) 0.069(3) Uani 1 d . .
H59A H -0.2573(4) 0.0327(5) 0.0016(5) 0.083 Uiso 1 calc R .
C60 C -0.2617(4) -0.0216(5) -0.0876(4) 0.072(3) Uani 1 d . .
H60A H -0.2818(4) -0.0631(5) -0.0803(4) 0.087 Uiso 1 calc R .
C61 C -0.1332(5) 0.1445(5) 0.0583(5) 0.077(3) Uani 1 d . .
C62 C -0.1138(5) 0.2014(5) 0.1048(5) 0.077(3) Uani 1 d . .
H62A H -0.1416(5) 0.2398(5) 0.1008(5) 0.093 Uiso 1 calc R .
C63 C -0.0540(5) 0.2026(5) 0.1573(5) 0.081(3) Uani 1 d . .
H63A H -0.0412(5) 0.2426(5) 0.1878(5) 0.097 Uiso 1 calc R .
C64 C -0.0113(4) 0.1450(5) 0.1665(4) 0.061(3) Uani 1 d . .
C65 C -0.0319(4) 0.0886(5) 0.1184(4) 0.078(3) Uani 1 d . .
H65A H -0.0045(4) 0.0501(5) 0.1213(4) 0.093 Uiso 1 calc R .
C66 C -0.0939(5) 0.0882(5) 0.0650(5) 0.079(3) Uani 1 d . .
H66A H -0.1078(5) 0.0486(5) 0.0341(5) 0.095 Uiso 1 calc R .
C67 C 0.0595(4) 0.1362(5) 0.2845(5) 0.078(3) Uani 1 d . .
H67A H 0.0244(4) 0.1300(5) 0.2966(5) 0.094 Uiso 1 calc R .
C68 C 0.1243(5) 0.1357(4) 0.3412(4) 0.067(3) Uani 1 d . .
C69 C 0.1355(5) 0.1193(6) 0.4120(5) 0.100(4) Uani 1 d . .
H69A H 0.1019(5) 0.1081(6) 0.4255(5) 0.120 Uiso 1 calc R .
C70 C 0.1951(5) 0.1196(7) 0.4605(6) 0.113(5) Uani 1 d . .
H70A H 0.2032(5) 0.1074(7) 0.5080(6) 0.135 Uiso 1 calc R .
C71 C 0.2441(6) 0.1375(6) 0.4418(5) 0.108(5) Uani 1 d . .
H71A H 0.2857(6) 0.1395(6) 0.4759(5) 0.130 Uiso 1 calc R .
C72 C 0.2299(5) 0.1528(6) 0.3695(6) 0.099(4) Uani 1 d . .
H72A H 0.2632(5) 0.1631(6) 0.3553(6) 0.119 Uiso 1 calc R .
B1 B -0.2545(2) -0.4342(3) -0.0129(2) 0.141(5) Uani 1 d DU .
F11 F -0.2711(3) -0.4632(4) 0.0393(3) 0.160(3) Uani 1 d DU .
F12 F -0.2392(14) -0.3706(6) 0.0241(9) 0.173(9) Uani 0.331(8) d PDU 1
F13 F -0.2737(12) -0.4474(15) -0.0847(5) 0.173(9) Uani 0.331(8) d PDU 1
F14 F -0.2026(5) -0.4783(8) 0.0123(13) 0.171(9) Uani 0.331(8) d PDU 1
F12' F -0.2589(7) -0.3605(4) -0.0152(7) 0.163(5) Uani 0.669(8) d PDU 2
F13' F -0.2988(5) -0.4544(8) -0.0783(4) 0.151(5) Uani 0.669(8) d PDU 2
F14' F -0.1923(3) -0.4439(8) -0.0020(6) 0.161(5) Uani 0.669(8) d PDU 2
B2 B -0.2986(3) -0.1027(3) 0.0913(3) 0.161(6) Uani 1 d DU .
F21 F -0.3077(5) -0.1751(3) 0.0801(4) 0.169(4) Uani 1 d DU .
F22 F -0.3562(4) -0.0690(8) 0.0672(11) 0.184(7) Uani 0.474(7) d PDU 1
F23 F -0.2638(8) -0.0883(9) 0.1614(5) 0.161(6) Uani 0.474(7) d PDU 1
F24 F -0.2641(5) -0.0884(10) 0.0516(6) 0.171(6) Uani 0.474(7) d PDU 1
F22' F -0.3071(6) -0.0870(8) 0.1524(5) 0.146(5) Uani 0.526(7) d PDU 2
F23' F -0.2379(4) -0.0773(9) 0.1142(10) 0.192(7) Uani 0.526(7) d PDU 2
F24' F -0.3244(9) -0.0639(7) 0.0301(5) 0.180(7) Uani 0.526(7) d PDU 2
B3 B 0.0398(2) -0.2882(3) -0.1088(3) 0.142(5) Uani 1 d DU .
F31 F 0.1042(2) -0.2870(5) -0.0879(3) 0.151(3) Uani 1 d DU .
F32 F 0.0096(5) -0.3315(7) -0.0777(6) 0.154(6) Uani 0.514(7) d PDU 1
F33 F 0.0148(6) -0.2295(6) -0.0882(8) 0.177(7) Uani 0.514(7) d PDU 1
F34 F 0.0063(6) -0.2965(7) -0.1810(4) 0.120(5) Uani 0.514(7) d PDU 1
F32' F 0.0411(8) -0.3599(4) -0.0917(8) 0.145(6) Uani 0.486(7) d PDU 2
F33' F 0.0440(9) -0.2388(7) -0.0569(7) 0.197(8) Uani 0.486(7) d PDU 2
F34' F 0.0163(9) -0.2597(8) -0.1764(5) 0.147(6) Uani 0.486(7) d PDU 2
B4 B 0.4041(2) 0.1521(3) 0.4216(3) 0.145(5) Uani 1 d DU .
F41 F 0.4229(7) 0.1373(7) 0.4933(4) 0.204(6) Uani 0.717(6) d PDU 1
F42 F 0.3718(5) 0.2162(4) 0.3998(7) 0.156(5) Uani 0.717(6) d PDU 1
F43 F 0.3693(5) 0.0958(4) 0.3814(6) 0.157(5) Uani 0.717(6) d PDU 1
F44 F 0.4638(3) 0.1550(7) 0.4213(7) 0.179(5) Uani 0.717(6) d PDU 1
F41' F 0.4641(5) 0.1248(12) 0.4557(17) 0.169(9) Uani 0.283(6) d PDU 2
F42' F 0.3594(6) 0.0993(8) 0.4098(17) 0.143(9) Uani 0.283(6) d PDU 2
F43' F 0.4183(8) 0.1811(13) 0.3674(7) 0.182(10) Uani 0.283(6) d PDU 2
F44' F 0.3908(7) 0.1721(15) 0.4792(7) 0.169(9) Uani 0.283(6) d PDU 2
N13 N 0.2901(9) -0.1138(11) 0.1389(9) 0.142(7) Uani 0.611(7) d PU 1
C73 C 0.3878(11) -0.0789(13) 0.1344(13) 0.153(9) Uani 0.611(7) d PU 1
H73A H 0.3991(11) -0.1048(13) 0.0998(13) 0.229 Uiso 0.611(7) d PR 1
H73B H 0.3846(11) -0.0279(13) 0.1233(13) 0.229 Uiso 0.611(7) d PR 1
H73C H 0.4199(11) -0.0865(13) 0.1818(13) 0.229 Uiso 0.611(7) d PR 1
C74 C 0.3344(11) -0.1013(13) 0.1348(11) 0.124(8) Uani 0.611(7) d PU 1
N13' N 0.0358(14) -0.4186(10) 0.1294(15) 0.148(11) Uani 0.389(7) d PU 2
C73' C -0.0389(14) -0.4539(16) 0.0098(16) 0.133(12) Uani 0.389(7) d PU 2
H73D H -0.0749(14) -0.4817(16) 0.0089(16) 0.200 Uiso 0.389(7) d PR 2
H73E H -0.0535(14) -0.4094(16) -0.0164(16) 0.200 Uiso 0.389(7) d PR 2
H73F H -0.0155(14) -0.4815(16) -0.0123(16) 0.200 Uiso 0.389(7) d PR 2
C74' C -0.0042(16) -0.4384(14) 0.0730(21) 0.140(11) Uani 0.389(7) d PU 2
O4 O -0.0126(17) -0.5243(19) -0.1817(21) 0.159(6) Uani 0.263(7) d PU 1
C75 C -0.0430(30) -0.5433(31) -0.2099(34) 0.157(8) Uani 0.263(7) d PU 1
O4' O 0.0600(19) -0.5171(21) -0.1042(23) 0.158(6) Uani 0.237(7) d PU 2
C75' C 0.0347(32) -0.5175(36) -0.0604(36) 0.162(8) Uani 0.237(7) d PU 2
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'
B B 0.0013 0.0007 '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
N1 Co1 N2 78.3(3) . . ?
N1 Co1 N9 92.5(3) . . ?
N2 Co1 N9 170.9(3) . . ?
N1 Co1 N6 176.7(3) . . ?
N2 Co1 N6 98.6(3) . . ?
N9 Co1 N6 90.5(3) . . ?
N1 Co1 N5 102.2(3) . . ?
N2 Co1 N5 88.5(3) . . ?
N9 Co1 N5 94.1(3) . . ?
N6 Co1 N5 76.4(3) . . ?
N1 Co1 N10 89.6(3) . . ?
N2 Co1 N10 102.8(3) . . ?
N9 Co1 N10 76.3(3) . . ?
N6 Co1 N10 92.3(3) . . ?
N5 Co1 N10 165.2(3) . . ?
N8 Co2 N12 91.5(3) . . ?
N8 Co2 N11 90.4(3) . . ?
N12 Co2 N11 77.2(2) . . ?
N8 Co2 N4 93.9(3) . . ?
N12 Co2 N4 96.3(3) . . ?
N11 Co2 N4 172.3(3) . . ?
N8 Co2 N7 77.1(2) . . ?
N12 Co2 N7 163.5(3) . . ?
N11 Co2 N7 90.8(3) . . ?
N4 Co2 N7 96.4(3) . . ?
N8 Co2 N3 171.7(3) . . ?
N12 Co2 N3 91.7(3) . . ?
N11 Co2 N3 97.7(3) . . ?
N4 Co2 N3 78.2(3) . . ?
N7 Co2 N3 101.2(2) . . ?
C13 O1 C10 117.4(7) . . ?
C34 O2 C37 114.1(7) . . ?
C58 O3 C61 116.9(7) . . ?
C1 N1 C5 114.6(9) . . ?
C1 N1 Co1 130.2(7) . . ?
C5 N1 Co1 115.1(6) . . ?
C6 N2 C7 116.8(7) . . ?
C6 N2 Co1 113.0(5) . . ?
C7 N2 Co1 130.2(6) . . ?
C19 N3 C16 119.3(8) . . ?
C19 N3 Co2 113.1(6) . . ?
C16 N3 Co2 127.5(6) . . ?
C24 N4 C20 118.5(10) . . ?
C24 N4 Co2 129.6(8) . . ?
C20 N4 Co2 111.9(7) . . ?
C29 N5 C25 120.1(8) . . ?
C29 N5 Co1 113.4(6) . . ?
C25 N5 Co1 126.3(7) . . ?
C30 N6 C31 117.1(8) . . ?
C30 N6 Co1 113.9(6) . . ?
C31 N6 Co1 128.9(6) . . ?
C43 N7 C40 116.6(7) . . ?
C43 N7 Co2 112.5(6) . . ?
C40 N7 Co2 130.5(5) . . ?
C48 N8 C44 118.7(8) . . ?
C48 N8 Co2 126.5(6) . . ?
C44 N8 Co2 114.4(6) . . ?
C53 N9 C49 119.6(8) . . ?
C53 N9 Co1 115.0(6) . . ?
C49 N9 Co1 125.0(6) . . ?
C54 N10 C55 117.3(7) . . ?
C54 N10 Co1 111.6(6) . . ?
C55 N10 Co1 131.0(5) . . ?
C67 N11 C64 118.2(8) . . ?
C67 N11 Co2 112.6(6) . . ?
C64 N11 Co2 128.4(5) . . ?
C68 N12 C72 117.1(8) . . ?
C68 N12 Co2 114.3(5) . . ?
C72 N12 Co2 128.6(7) . . ?
N1 C1 C2 123.6(9) . . ?
C3 C2 C1 122.4(9) . . ?
C2 C3 C4 114.6(10) . . ?
C5 C4 C3 120.9(10) . . ?
N1 C5 C4 123.4(8) . . ?
N1 C5 C6 111.8(9) . . ?
C4 C5 C6 124.7(9) . . ?
N2 C6 C5 121.7(8) . . ?
C12 C7 C8 117.6(8) . . ?
C12 C7 N2 120.6(8) . . ?
C8 C7 N2 121.4(7) . . ?
C9 C8 C7 122.2(9) . . ?
C10 C9 C8 119.9(10) . . ?
C9 C10 C11 120.5(9) . . ?
C9 C10 O1 118.1(9) . . ?
C11 C10 O1 121.4(8) . . ?
C12 C11 C10 120.0(10) . . ?
C7 C12 C11 119.6(10) . . ?
C18 C13 O1 120.4(10) . . ?
C18 C13 C14 119.0(9) . . ?
O1 C13 C14 120.5(8) . . ?
C15 C14 C13 119.2(9) . . ?
C14 C15 C16 123.0(11) . . ?
C17 C16 C15 119.2(9) . . ?
C17 C16 N3 118.2(7) . . ?
C15 C16 N3 122.5(9) . . ?
C16 C17 C18 119.3(8) . . ?
C13 C18 C17 120.2(9) . . ?
N3 C19 C20 119.5(9) . . ?
N4 C20 C21 122.1(11) . . ?
N4 C20 C19 117.3(10) . . ?
C21 C20 C19 120.5(12) . . ?
C20 C21 C22 117.6(13) . . ?
C23 C22 C21 117.6(13) . . ?
C24 C23 C22 122.9(14) . . ?
C23 C24 N4 121.0(13) . . ?
N5 C25 C26 122.1(12) . . ?
C25 C26 C27 117.7(11) . . ?
C28 C27 C26 120.4(11) . . ?
C27 C28 C29 118.8(12) . . ?
N5 C29 C28 120.9(10) . . ?
N5 C29 C30 117.0(9) . . ?
C28 C29 C30 122.2(10) . . ?
N6 C30 C29 118.5(10) . . ?
C32 C31 C36 118.8(8) . . ?
C32 C31 N6 122.3(7) . . ?
C36 C31 N6 118.8(8) . . ?
C31 C32 C33 119.6(8) . . ?
C34 C33 C32 121.2(8) . . ?
O2 C34 C35 125.2(7) . . ?
O2 C34 C33 117.3(8) . . ?
C35 C34 C33 117.5(9) . . ?
C36 C35 C34 119.9(8) . . ?
C35 C36 C31 122.8(9) . . ?
C42 C37 C38 121.6(9) . . ?
C42 C37 O2 119.9(9) . . ?
C38 C37 O2 118.4(8) . . ?
C39 C38 C37 116.8(9) . . ?
C38 C39 C40 122.2(10) . . ?
C41 C40 C39 119.7(9) . . ?
C41 C40 N7 119.9(8) . . ?
C39 C40 N7 120.4(9) . . ?
C42 C41 C40 120.4(10) . . ?
C41 C42 C37 119.2(11) . . ?
N7 C43 C44 119.9(8) . . ?
N8 C44 C45 122.7(9) . . ?
N8 C44 C43 115.9(8) . . ?
C45 C44 C43 121.5(9) . . ?
C44 C45 C46 119.8(10) . . ?
C47 C46 C45 115.0(10) . . ?
C48 C47 C46 121.5(10) . . ?
N8 C48 C47 122.2(9) . . ?
C50 C49 N9 122.8(10) . . ?
C49 C50 C51 115.7(11) . . ?
C52 C51 C50 120.7(12) . . ?
C53 C52 C51 118.6(11) . . ?
N9 C53 C52 122.5(9) . . ?
N9 C53 C54 115.5(8) . . ?
C52 C53 C54 122.0(9) . . ?
N10 C54 C53 121.5(9) . . ?
C56 C55 C60 121.1(8) . . ?
C56 C55 N10 119.1(8) . . ?
C60 C55 N10 119.6(8) . . ?
C55 C56 C57 118.9(9) . . ?
C58 C57 C56 120.2(9) . . ?
C57 C58 C59 120.2(8) . . ?
C57 C58 O3 120.3(8) . . ?
C59 C58 O3 119.5(9) . . ?
C58 C59 C60 120.3(9) . . ?
C55 C60 C59 119.2(9) . . ?
C66 C61 C62 120.0(8) . . ?
C66 C61 O3 123.0(8) . . ?
C62 C61 O3 117.0(8) . . ?
C61 C62 C63 120.4(9) . . ?
C62 C63 C64 121.6(8) . . ?
C65 C64 C63 116.7(7) . . ?
C65 C64 N11 120.0(8) . . ?
C63 C64 N11 123.2(7) . . ?
C64 C65 C66 120.8(9) . . ?
C61 C66 C65 120.4(8) . . ?
N11 C67 C68 119.9(9) . . ?
N12 C68 C69 122.8(8) . . ?
N12 C68 C67 115.3(8) . . ?
C69 C68 C67 121.9(10) . . ?
C70 C69 C68 118.9(11) . . ?
C69 C70 C71 121.0(11) . . ?
C70 C71 C72 117.4(10) . . ?
N12 C72 C71 122.8(11) . . ?
F14' B1 F12' 101.2(10) . . ?
F12 B1 F14 108.0(14) . . ?
F12 B1 F11 90.1(11) . . ?
F14' B1 F11 114.3(7) . . ?
F12' B1 F11 112.2(8) . . ?
F14 B1 F11 86.6(11) . . ?
F12 B1 F13 130.1(15) . . ?
F14 B1 F13 99.4(16) . . ?
F11 B1 F13 133.1(13) . . ?
F14' B1 F13' 117.1(8) . . ?
F12' B1 F13' 102.8(8) . . ?
F11 B1 F13' 108.4(7) . . ?
F24 B2 F23 110.0(10) . . ?
F24' B2 F22' 123.7(11) . . ?
F24' B2 F21 112.7(7) . . ?
F24 B2 F21 100.4(10) . . ?
F23 B2 F21 110.9(8) . . ?
F22' B2 F21 107.2(8) . . ?
F24' B2 F23' 98.8(12) . . ?
F22' B2 F23' 96.0(10) . . ?
F21 B2 F23' 117.7(10) . . ?
F24 B2 F22 113.9(11) . . ?
F23 B2 F22 112.1(12) . . ?
F21 B2 F22 109.0(9) . . ?
F32 B3 F31 123.2(7) . . ?
F34' B3 F31 105.1(9) . . ?
F32 B3 F33 88.7(10) . . ?
F31 B3 F33 114.9(7) . . ?
F34' B3 F32' 126.2(10) . . ?
F31 B3 F32' 91.3(9) . . ?
F32 B3 F34 104.7(8) . . ?
F31 B3 F34 115.0(8) . . ?
F33 B3 F34 106.8(9) . . ?
F34' B3 F33' 113.2(10) . . ?
F31 B3 F33' 90.3(9) . . ?
F32' B3 F33' 117.7(10) . . ?
F42' B4 F44' 86.6(17) . . ?
F42' B4 F43' 122.4(17) . . ?
F44' B4 F43' 141.2(16) . . ?
F43 B4 F44 112.3(9) . . ?
F42' B4 F41' 111.1(12) . . ?
F44' B4 F41' 100.5(16) . . ?
F43' B4 F41' 92.6(15) . . ?
F43 B4 F41 110.3(9) . . ?
F44 B4 F41 96.4(9) . . ?
F43 B4 F42 110.3(6) . . ?
F44 B4 F42 112.2(8) . . ?
F41 B4 F42 114.7(9) . . ?
N13 C74 C73 172.8(29) . . ?
N13' C74' C73' 169.3(45) . . ?
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 N1 2.098(8) . ?
Co1 N2 2.117(6) . ?
Co1 N9 2.132(7) . ?
Co1 N6 2.137(8) . ?
Co1 N5 2.162(7) . ?
Co1 N10 2.167(7) . ?
Co2 N8 2.118(8) . ?
Co2 N12 2.127(7) . ?
Co2 N11 2.160(7) . ?
Co2 N4 2.165(8) . ?
Co2 N7 2.168(6) . ?
Co2 N3 2.192(7) . ?
O1 C13 1.356(11) . ?
O1 C10 1.389(10) . ?
O2 C34 1.349(10) . ?
O2 C37 1.421(10) . ?
O3 C58 1.376(10) . ?
O3 C61 1.390(10) . ?
N1 C1 1.315(11) . ?
N1 C5 1.347(12) . ?
N2 C6 1.240(12) . ?
N2 C7 1.428(10) . ?
N3 C19 1.273(12) . ?
N3 C16 1.425(10) . ?
N4 C24 1.342(13) . ?
N4 C20 1.364(14) . ?
N5 C29 1.325(13) . ?
N5 C25 1.355(11) . ?
N6 C30 1.302(12) . ?
N6 C31 1.424(11) . ?
N7 C43 1.283(11) . ?
N7 C40 1.444(11) . ?
N8 C48 1.324(11) . ?
N8 C44 1.334(10) . ?
N9 C53 1.324(11) . ?
N9 C49 1.345(11) . ?
N10 C54 1.299(10) . ?
N10 C55 1.454(10) . ?
N11 C67 1.263(10) . ?
N11 C64 1.417(9) . ?
N12 C68 1.321(12) . ?
N12 C72 1.336(10) . ?
C1 C2 1.400(15) . ?
C2 C3 1.293(15) . ?
C3 C4 1.419(13) . ?
C4 C5 1.347(14) . ?
C5 C6 1.502(12) . ?
C7 C12 1.363(12) . ?
C7 C8 1.393(13) . ?
C8 C9 1.344(14) . ?
C9 C10 1.316(13) . ?
C10 C11 1.385(15) . ?
C11 C12 1.378(14) . ?
C13 C18 1.348(12) . ?
C13 C14 1.423(15) . ?
C14 C15 1.324(14) . ?
C15 C16 1.369(12) . ?
C16 C17 1.360(12) . ?
C17 C18 1.421(12) . ?
C19 C20 1.494(14) . ?
C20 C21 1.37(2) . ?
C21 C22 1.42(2) . ?
C22 C23 1.35(2) . ?
C23 C24 1.33(2) . ?
C25 C26 1.356(13) . ?
C26 C27 1.42(2) . ?
C27 C28 1.35(2) . ?
C28 C29 1.406(14) . ?
C29 C30 1.431(14) . ?
C31 C32 1.342(12) . ?
C31 C36 1.367(11) . ?
C32 C33 1.398(13) . ?
C33 C34 1.384(11) . ?
C34 C35 1.377(12) . ?
C35 C36 1.353(13) . ?
C37 C42 1.374(13) . ?
C37 C38 1.414(15) . ?
C38 C39 1.334(12) . ?
C39 C40 1.392(12) . ?
C40 C41 1.359(14) . ?
C41 C42 1.357(12) . ?
C43 C44 1.447(13) . ?
C44 C45 1.375(14) . ?
C45 C46 1.407(15) . ?
C46 C47 1.406(14) . ?
C47 C48 1.356(14) . ?
C49 C50 1.339(13) . ?
C50 C51 1.43(2) . ?
C51 C52 1.36(2) . ?
C52 C53 1.331(12) . ?
C53 C54 1.405(12) . ?
C55 C56 1.368(12) . ?
C55 C60 1.369(12) . ?
C56 C57 1.415(12) . ?
C57 C58 1.351(13) . ?
C58 C59 1.376(12) . ?
C59 C60 1.392(11) . ?
C61 C66 1.341(13) . ?
C61 C62 1.358(11) . ?
C62 C63 1.361(12) . ?
C63 C64 1.402(12) . ?
C64 C65 1.370(11) . ?
C65 C66 1.401(12) . ?
C67 C68 1.473(12) . ?
C68 C69 1.380(13) . ?
C69 C70 1.328(13) . ?
C70 C71 1.35(2) . ?
C71 C72 1.391(15) . ?
B1 F12 1.357(9) . ?
B1 F14' 1.358(8) . ?
B1 F12' 1.358(7) . ?
B1 F14 1.359(9) . ?
B1 F11 1.359(6) . ?
B1 F13 1.360(9) . ?
B1 F13' 1.362(7) . ?
B2 F24' 1.346(8) . ?
B2 F24 1.348(9) . ?
B2 F23 1.350(8) . ?
B2 F22' 1.351(9) . ?
B2 F21 1.353(6) . ?
B2 F23' 1.359(8) . ?
B2 F22 1.358(9) . ?
B3 F32 1.355(9) . ?
B3 F34' 1.358(8) . ?
B3 F31 1.359(6) . ?
B3 F33 1.359(9) . ?
B3 F32' 1.359(8) . ?
B3 F34 1.361(7) . ?
B3 F33' 1.361(9) . ?
B4 F42' 1.360(9) . ?
B4 F44' 1.361(10) . ?
B4 F43 1.362(8) . ?
B4 F43' 1.362(10) . ?
B4 F44 1.362(8) . ?
B4 F41' 1.363(9) . ?
B4 F41 1.365(8) . ?
B4 F42 1.369(7) . ?
N13 C74 1.07(3) . ?
C73 C74 1.29(3) . ?
N13' C74' 1.20(4) . ?
C73' C74' 1.24(4) . ?
O4 C75 0.79(7) . ?
O4' C75' 1.23(8) . ?
