#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:57:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179221 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/45/4314530.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_4314530
loop_
_publ_author_name
'Carolina Avendano'
'Ferdi Karadas'
'Matthew Hilfiger'
'Michael Shatruk'
'Kim R. Dunbar'
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Dunbar, Kim R.'
_publ_contact_author_phone       (979)8625235
_publ_section_title
;
 Cyanide Lability and Linkage Isomerism of Hexacyanochromate(III) Induced
 by the Co(II) Ion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              583
_journal_page_last               594
_journal_paper_doi               10.1021/ic901681e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C114 H112 B Co3 F4 N6 O4 P8'
_chemical_formula_weight         2141.46
_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                 92.2070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6532(9)
_cell_length_b                   21.7176(15)
_cell_length_c                   19.3950(13)
_cell_measurement_reflns_used    56983
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      56.23
_cell_volume                     5325.7(6)
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_collection       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SMART APEX CCD area-detector'
_diffrn_measurement_method       'ω and φ 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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.8302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03 (Bruker, 2003)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         9010
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1329P)²+49.7660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2026
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                8022
_reflns_number_total             9010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901681e_si_001_1.cif
_cod_data_source_block           c:\users\Carolina\str2.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314530
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.7319(10) 0.4238(6) 0.3893(6) 0.086(4) Uani 0.148(9) 1 d PDU A 1
F1_1 F 0.687(3) 0.3591(9) 0.3856(19) 0.086(4) Uani 0.148(9) 1 d PDU A 1
F2_1 F 0.8325(18) 0.4262(18) 0.3514(18) 0.086(4) Uani 0.148(9) 1 d PDU A 1
F3_1 F 0.652(2) 0.4675(13) 0.3572(19) 0.086(4) Uani 0.148(9) 1 d PDU A 1
F4_1 F 0.755(3) 0.4407(17) 0.4635(9) 0.086(4) Uani 0.148(9) 1 d PDU A 1
B1_2 B 0.7319(10) 0.4238(6) 0.3893(6) 0.086(4) Uani 0.053(7) 1 d PDU B 2
F1_2 F 0.826(4) 0.464(3) 0.380(3) 0.086(4) Uani 0.053(7) 1 d PDU B 2
F2_2 F 0.633(4) 0.462(3) 0.386(4) 0.086(4) Uani 0.053(7) 1 d PDU B 2
F3_2 F 0.726(5) 0.376(3) 0.333(3) 0.086(4) Uani 0.053(7) 1 d PDU B 2
F4_2 F 0.743(6) 0.391(3) 0.4581(19) 0.086(4) Uani 0.053(7) 1 d PDU B 2
B1_3 B 0.7319(10) 0.4238(6) 0.3893(6) 0.086(4) Uani 0.162(11) 1 d PDU C 3
F1_3 F 0.783(3) 0.4563(16) 0.3303(13) 0.085(4) Uani 0.162(11) 1 d PDU C 3
F2_3 F 0.707(3) 0.3582(9) 0.3696(17) 0.085(4) Uani 0.162(11) 1 d PDU C 3
F3_3 F 0.806(2) 0.4254(17) 0.4514(12) 0.085(4) Uani 0.162(11) 1 d PDU C 3
F4_3 F 0.6315(18) 0.4572(17) 0.4043(17) 0.085(4) Uani 0.162(11) 1 d PDU C 3
B1_4 B 0.7319(10) 0.4238(6) 0.3893(6) 0.086(4) Uani 0.090(9) 1 d PDU D 4
F1_4 F 0.754(4) 0.4766(19) 0.341(2) 0.085(4) Uani 0.090(9) 1 d PDU D 4
F2_4 F 0.774(4) 0.3651(16) 0.361(3) 0.085(4) Uani 0.090(9) 1 d PDU D 4
F3_4 F 0.786(4) 0.437(3) 0.4581(14) 0.085(4) Uani 0.090(9) 1 d PDU D 4
F4_4 F 0.6150(13) 0.419(3) 0.397(3) 0.085(4) Uani 0.090(9) 1 d PDU D 4
B1_5 B 0.7319(10) 0.4238(6) 0.3893(6) 0.086(4) Uani 0.047(8) 1 d PDU E 5
F1_5 F 0.666(6) 0.368(3) 0.372(5) 0.086(4) Uani 0.047(8) 1 d PDU E 5
F2_5 F 0.847(2) 0.406(4) 0.396(5) 0.086(4) Uani 0.047(8) 1 d PDU E 5
F3_5 F 0.717(8) 0.471(3) 0.333(4) 0.086(4) Uani 0.047(8) 1 d PDU E 5
F4_5 F 0.698(7) 0.451(4) 0.456(3) 0.086(4) Uani 0.047(8) 1 d PDU E 5
Co1 Co 0.25429(7) 0.16269(4) 0.40591(4) 0.0237(2) Uani 1 1 d . . .
Co2 Co 0.5000 0.0000 0.5000 0.0470(4) Uani 1 2 d S . .
P1 P 0.10869(13) 0.11551(8) 0.44759(8) 0.0273(4) Uani 1 1 d . . .
P2 P 0.21567(13) 0.10026(7) 0.31392(8) 0.0255(4) Uani 1 1 d . . .
P3 P 0.38220(13) 0.21862(7) 0.35813(8) 0.0252(4) Uani 1 1 d . . .
P4 P 0.29207(14) 0.22885(8) 0.49641(8) 0.0285(4) Uani 1 1 d . . .
N1 N 0.3522(4) 0.0996(2) 0.4455(3) 0.0262(11) Uani 1 1 d . . .
N2 N 0.6437(6) 0.0942(3) 0.5750(5) 0.066(2) Uani 1 1 d . . .
N3 N 0.6313(7) 0.0180(5) 0.3661(6) 0.069(3) Uani 1 1 d . . .
C1 C 0.0880(6) 0.1038(3) 0.5395(3) 0.0315(14) Uani 1 1 d . . .
C2 C 0.1611(6) 0.0660(3) 0.5764(3) 0.0337(15) Uani 1 1 d . . .
H2 H 0.2193 0.0500 0.5547 0.040 Uiso 1 1 calc R . .
C3 C 0.1456(7) 0.0526(3) 0.6457(4) 0.0412(18) Uani 1 1 d . . .
H3 H 0.1921 0.0267 0.6699 0.049 Uiso 1 1 calc R . .
C4 C 0.0602(7) 0.0784(3) 0.6782(4) 0.0449(19) Uani 1 1 d . . .
H4 H 0.0508 0.0701 0.7246 0.054 Uiso 1 1 calc R . .
C5 C -0.0107(6) 0.1160(3) 0.6427(4) 0.0394(17) Uani 1 1 d . . .
H5 H -0.0678 0.1327 0.6651 0.047 Uiso 1 1 calc R . .
C6 C 0.0032(6) 0.1289(3) 0.5735(3) 0.0346(15) Uani 1 1 d . . .
H6 H -0.0444 0.1546 0.5498 0.041 Uiso 1 1 calc R . .
C7 C -0.0172(5) 0.1471(3) 0.4139(3) 0.0308(14) Uani 1 1 d . . .
C8 C -0.0182(6) 0.2033(3) 0.3788(3) 0.0335(15) Uani 1 1 d . . .
H8 H 0.0451 0.2240 0.3726 0.040 Uiso 1 1 calc R . .
C9 C -0.1113(6) 0.2282(4) 0.3534(4) 0.0423(17) Uani 1 1 d . . .
H9 H -0.1110 0.2656 0.3301 0.051 Uiso 1 1 calc R . .
C10 C -0.2063(6) 0.1975(4) 0.3626(4) 0.0441(18) Uani 1 1 d . . .
H10 H -0.2696 0.2149 0.3463 0.053 Uiso 1 1 calc R . .
C11 C -0.2069(6) 0.1416(4) 0.3957(4) 0.0436(18) Uani 1 1 d . . .
H11 H -0.2703 0.1208 0.4011 0.052 Uiso 1 1 calc R . .
C12 C -0.1121(6) 0.1163(3) 0.4213(4) 0.0387(16) Uani 1 1 d . . .
H12 H -0.1124 0.0784 0.4435 0.046 Uiso 1 1 calc R . .
C13 C 0.1060(5) 0.1282(3) 0.2591(3) 0.0344(15) Uani 1 1 d . . .
C14 C 0.1174(7) 0.1852(4) 0.2260(3) 0.0410(18) Uani 1 1 d . . .
H14 H 0.1814 0.2061 0.2301 0.049 Uiso 1 1 calc R . .
C15 C 0.0346(8) 0.2102(5) 0.1875(4) 0.058(2) Uani 1 1 d . . .
H15 H 0.0431 0.2477 0.1653 0.069 Uiso 1 1 calc R . .
C16 C -0.0616(8) 0.1796(6) 0.1816(5) 0.069(3) Uani 1 1 d . . .
H16 H -0.1178 0.1970 0.1562 0.083 Uiso 1 1 calc R . .
C17 C -0.0739(7) 0.1237(6) 0.2131(5) 0.071(3) Uani 1 1 d . . .
H17 H -0.1381 0.1030 0.2086 0.085 Uiso 1 1 calc R . .
C18 C 0.0110(6) 0.0976(4) 0.2526(4) 0.048(2) Uani 1 1 d . . .
H18 H 0.0026 0.0597 0.2741 0.057 Uiso 1 1 calc R . .
C19 C 0.3115(5) 0.0720(3) 0.2528(3) 0.0307(14) Uani 1 1 d . . .
C20 C 0.3926(6) 0.0326(3) 0.2766(4) 0.0369(16) Uani 1 1 d . . .
H20 H 0.4015 0.0241 0.3235 0.044 Uiso 1 1 calc R . .
C21 C 0.4595(6) 0.0062(3) 0.2301(4) 0.0430(18) Uani 1 1 d . . .
H21 H 0.5143 -0.0191 0.2463 0.052 Uiso 1 1 calc R . .
C22 C 0.4464(7) 0.0169(3) 0.1601(4) 0.050(2) Uani 1 1 d . . .
H22 H 0.4905 -0.0022 0.1293 0.059 Uiso 1 1 calc R . .
C23 C 0.3686(7) 0.0555(4) 0.1368(4) 0.047(2) Uani 1 1 d . . .
H23 H 0.3601 0.0634 0.0898 0.056 Uiso 1 1 calc R . .
C24 C 0.3016(6) 0.0833(3) 0.1823(3) 0.0373(16) Uani 1 1 d . . .
H24 H 0.2492 0.1100 0.1655 0.045 Uiso 1 1 calc R . .
C25 C 0.1740(5) 0.0272(3) 0.3516(3) 0.0297(14) Uani 1 1 d . . .
H25A H 0.1316 0.0046 0.3173 0.036 Uiso 1 1 calc R . .
H25B H 0.2362 0.0026 0.3632 0.036 Uiso 1 1 calc R . .
C26 C 0.1099(6) 0.0353(3) 0.4164(3) 0.0335(15) Uani 1 1 d . . .
H26A H 0.1395 0.0090 0.4527 0.040 Uiso 1 1 calc R . .
H26B H 0.0377 0.0221 0.4064 0.040 Uiso 1 1 calc R . .
C27 C 0.4574(5) 0.1965(3) 0.2846(3) 0.0276(14) Uani 1 1 d . . .
C28 C 0.5365(5) 0.1528(3) 0.2931(4) 0.0312(14) Uani 1 1 d . . .
H28 H 0.5497 0.1349 0.3362 0.037 Uiso 1 1 calc R . .
C29 C 0.5962(6) 0.1354(3) 0.2379(4) 0.0371(16) Uani 1 1 d . . .
H29 H 0.6492 0.1060 0.2438 0.045 Uiso 1 1 calc R . .
C30 C 0.5764(6) 0.1621(3) 0.1744(4) 0.0404(17) Uani 1 1 d . . .
H30 H 0.6168 0.1510 0.1374 0.048 Uiso 1 1 calc R . .
C31 C 0.4970(6) 0.2052(4) 0.1653(4) 0.0424(18) Uani 1 1 d . . .
H31 H 0.4841 0.2227 0.1220 0.051 Uiso 1 1 calc R . .
C32 C 0.4359(6) 0.2227(3) 0.2202(3) 0.0327(15) Uani 1 1 d . . .
H32 H 0.3818 0.2514 0.2139 0.039 Uiso 1 1 calc R . .
C33 C 0.3413(5) 0.2974(3) 0.3389(3) 0.0297(14) Uani 1 1 d . . .
C34 C 0.2356(6) 0.3109(3) 0.3256(4) 0.0354(16) Uani 1 1 d . . .
H34 H 0.1859 0.2794 0.3259 0.042 Uiso 1 1 calc R . .
C35 C 0.2028(7) 0.3704(4) 0.3118(4) 0.0472(19) Uani 1 1 d . . .
H35 H 0.1317 0.3788 0.3023 0.057 Uiso 1 1 calc R . .
C36 C 0.2768(7) 0.4176(3) 0.3121(4) 0.0452(19) Uani 1 1 d . . .
H36 H 0.2554 0.4579 0.3031 0.054 Uiso 1 1 calc R . .
C37 C 0.3822(6) 0.4046(3) 0.3257(4) 0.0393(17) Uani 1 1 d . . .
H37 H 0.4314 0.4364 0.3262 0.047 Uiso 1 1 calc R . .
C38 C 0.4160(6) 0.3451(3) 0.3387(4) 0.0345(15) Uani 1 1 d . . .
H38 H 0.4874 0.3368 0.3473 0.041 Uiso 1 1 calc R . .
C39 C 0.4829(5) 0.2270(3) 0.4274(3) 0.0337(15) Uani 1 1 d . . .
H39A H 0.5108 0.1871 0.4413 0.040 Uiso 1 1 calc R . .
H39B H 0.5408 0.2524 0.4125 0.040 Uiso 1 1 calc R . .
C40 C 0.4277(5) 0.2577(3) 0.4872(4) 0.0354(16) Uani 1 1 d . . .
H40A H 0.4254 0.3018 0.4797 0.042 Uiso 1 1 calc R . .
H40B H 0.4685 0.2501 0.5298 0.042 Uiso 1 1 calc R . .
C41 C 0.2104(6) 0.2979(3) 0.5012(3) 0.0346(15) Uani 1 1 d . . .
C42 C 0.2471(7) 0.3572(3) 0.5061(5) 0.053(2) Uani 1 1 d . . .
H42 H 0.3195 0.3639 0.5121 0.063 Uiso 1 1 calc R . .
C43 C 0.1801(9) 0.4075(4) 0.5023(5) 0.067(3) Uani 1 1 d . . .
H43 H 0.2078 0.4472 0.5048 0.080 Uiso 1 1 calc R . .
C44 C 0.0742(9) 0.3992(4) 0.4951(5) 0.064(3) Uani 1 1 d . . .
H44 H 0.0294 0.4331 0.4927 0.077 Uiso 1 1 calc R . .
C45 C 0.0330(7) 0.3413(4) 0.4914(4) 0.051(2) Uani 1 1 d . . .
H45 H -0.0398 0.3359 0.4863 0.061 Uiso 1 1 calc R . .
C46 C 0.0998(6) 0.2902(3) 0.4951(4) 0.0390(17) Uani 1 1 d . . .
H46 H 0.0712 0.2507 0.4935 0.047 Uiso 1 1 calc R . .
C47 C 0.3003(6) 0.1971(3) 0.5837(3) 0.0362(16) Uani 1 1 d . . .
C48 C 0.3869(7) 0.1605(3) 0.6020(4) 0.048(2) Uani 1 1 d . . .
H48 H 0.4362 0.1507 0.5695 0.057 Uiso 1 1 calc R . .
C49 C 0.3995(9) 0.1386(4) 0.6691(5) 0.063(3) Uani 1 1 d . . .
H49 H 0.4579 0.1145 0.6815 0.076 Uiso 1 1 calc R . .
C50 C 0.3262(11) 0.1524(4) 0.7171(5) 0.074(4) Uani 1 1 d . . .
H50 H 0.3350 0.1373 0.7619 0.089 Uiso 1 1 calc R . .
C51 C 0.2385(10) 0.1891(4) 0.6993(4) 0.064(3) Uani 1 1 d . . .
H51 H 0.1892 0.1987 0.7319 0.077 Uiso 1 1 calc R . .
C52 C 0.2261(7) 0.2110(3) 0.6321(4) 0.0437(19) Uani 1 1 d . . .
H52 H 0.1677 0.2352 0.6195 0.052 Uiso 1 1 calc R . .
C53 C 0.4079(6) 0.0648(3) 0.4663(4) 0.0371(17) Uani 1 1 d . . .
C54 C 0.5889(7) 0.0135(4) 0.4073(7) 0.077(4) Uani 1 1 d . . .
C55 C 0.5920(7) 0.0630(4) 0.5462(5) 0.056(2) Uani 1 1 d . . .
O1' O 0.382(2) 0.5174(10) 0.5016(13) 0.091(9) Uiso 0.341(19) 1 d PD F 2
H1'A H 0.4295 0.5042 0.5271 0.136 Uiso 0.341(19) 1 calc PR F 2
C56' C 0.416(5) 0.5749(14) 0.469(3) 0.13(2) Uiso 0.341(19) 1 d PD F 2
H56D H 0.4000 0.5730 0.4202 0.196 Uiso 0.341(19) 1 calc PR F 2
H56E H 0.4907 0.5800 0.4771 0.196 Uiso 0.341(19) 1 calc PR F 2
H56F H 0.3793 0.6091 0.4884 0.196 Uiso 0.341(19) 1 calc PR F 2
O2 O 0.2509(6) 0.2995(3) 0.1253(4) 0.072(2) Uani 1 1 d . . .
H2A H 0.1932 0.3011 0.1431 0.108 Uiso 1 1 calc R . .
C57 C 0.2437(8) 0.2603(4) 0.0663(5) 0.063(2) Uani 1 1 d . . .
H57A H 0.2878 0.2762 0.0313 0.095 Uiso 1 1 calc R . .
H57B H 0.1717 0.2588 0.0490 0.095 Uiso 1 1 calc R . .
H57C H 0.2668 0.2197 0.0791 0.095 Uiso 1 1 calc R . .
O1A O 0.564(3) 0.4314(16) 0.5607(11) 0.241(18) Uani 0.659(19) 1 d PD F 1
C56A C 0.5123(14) 0.4179(8) 0.4956(8) 0.081(6) Uani 0.659(19) 1 d PD F 1
H56A H 0.5229 0.3754 0.4844 0.122 Uiso 0.659(19) 1 calc PR F 1
H56B H 0.5411 0.4434 0.4605 0.122 Uiso 0.659(19) 1 calc PR F 1
H56C H 0.4380 0.4260 0.4983 0.122 Uiso 0.659(19) 1 calc PR F 1
H1AA H 0.5638 0.4031 0.5843 0.122 Uiso 0.659(19) 1 calc PR F 1
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
F2_1 B1_1 F3_1 110.2(9) . . ?
F2_1 B1_1 F4_1 108.9(9) . . ?
F3_1 B1_1 F4_1 110.2(9) . . ?
F2_1 B1_1 F1_1 109.5(9) . . ?
F3_1 B1_1 F1_1 108.8(9) . . ?
F4_1 B1_1 F1_1 109.3(9) . . ?
N1 Co1 P3 94.82(16) . . ?
N1 Co1 P2 90.22(16) . . ?
P3 Co1 P2 97.73(7) . . ?
N1 Co1 P1 93.05(16) . . ?
P3 Co1 P1 172.12(7) . . ?
P2 Co1 P1 81.87(7) . . ?
N1 Co1 P4 91.60(16) . . ?
P3 Co1 P4 81.13(7) . . ?
P2 Co1 P4 177.93(7) . . ?
P1 Co1 P4 99.02(7) . . ?
C53 Co2 C53 180.0(4) . 3_656 ?
C53 Co2 C55 89.2(3) . . ?
C53 Co2 C55 90.8(3) 3_656 . ?
C53 Co2 C55 90.8(3) . 3_656 ?
C53 Co2 C55 89.2(3) 3_656 3_656 ?
C55 Co2 C55 180.0(3) . 3_656 ?
C53 Co2 C54 93.1(3) . 3_656 ?
C53 Co2 C54 86.9(3) 3_656 3_656 ?
C55 Co2 C54 91.9(4) . 3_656 ?
C55 Co2 C54 88.1(4) 3_656 3_656 ?
C53 Co2 C54 86.9(3) . . ?
C53 Co2 C54 93.1(3) 3_656 . ?
C55 Co2 C54 88.1(4) . . ?
C55 Co2 C54 91.9(4) 3_656 . ?
C54 Co2 C54 180.000(1) 3_656 . ?
C1 P1 C7 104.2(3) . . ?
C1 P1 C26 101.0(3) . . ?
C7 P1 C26 104.8(3) . . ?
C1 P1 Co1 123.7(2) . . ?
C7 P1 Co1 114.0(2) . . ?
C26 P1 Co1 106.9(2) . . ?
C13 P2 C19 104.0(3) . . ?
C13 P2 C25 107.3(3) . . ?
C19 P2 C25 100.1(3) . . ?
C13 P2 Co1 113.2(2) . . ?
C19 P2 Co1 125.3(2) . . ?
C25 P2 Co1 105.0(2) . . ?
C27 P3 C33 104.0(3) . . ?
C27 P3 C39 103.5(3) . . ?
C33 P3 C39 104.0(3) . . ?
C27 P3 Co1 126.1(2) . . ?
C33 P3 Co1 112.8(2) . . ?
C39 P3 Co1 104.1(2) . . ?
C41 P4 C47 105.9(3) . . ?
C41 P4 C40 104.9(3) . . ?
C47 P4 C40 101.4(3) . . ?
C41 P4 Co1 116.7(2) . . ?
C47 P4 Co1 118.3(2) . . ?
C40 P4 Co1 107.8(2) . . ?
C53 N1 Co1 178.4(6) . . ?
C6 C1 C2 119.3(6) . . ?
C6 C1 P1 123.3(5) . . ?
C2 C1 P1 117.4(5) . . ?
C3 C2 C1 119.7(7) . . ?
C4 C3 C2 119.6(7) . . ?
C5 C4 C3 121.0(7) . . ?
C4 C5 C6 119.8(7) . . ?
C1 C6 C5 120.5(7) . . ?
C12 C7 C8 118.7(6) . . ?
C12 C7 P1 121.7(5) . . ?
C8 C7 P1 119.5(5) . . ?
C9 C8 C7 120.7(7) . . ?
C8 C9 C10 120.0(7) . . ?
C11 C10 C9 120.2(7) . . ?
C10 C11 C12 119.7(7) . . ?
C7 C12 C11 120.6(7) . . ?
C18 C13 C14 119.3(7) . . ?
C18 C13 P2 122.5(6) . . ?
C14 C13 P2 118.2(6) . . ?
C15 C14 C13 120.5(8) . . ?
C14 C15 C16 120.2(9) . . ?
C17 C16 C15 120.1(8) . . ?
C16 C17 C18 120.0(9) . . ?
C13 C18 C17 119.9(9) . . ?
C24 C19 C20 118.0(6) . . ?
C24 C19 P2 122.7(5) . . ?
C20 C19 P2 119.0(5) . . ?
C21 C20 C19 119.7(7) . . ?
C22 C21 C20 121.2(8) . . ?
C23 C22 C21 119.3(7) . . ?
C22 C23 C24 120.7(7) . . ?
C23 C24 C19 121.0(7) . . ?
C26 C25 P2 113.4(4) . . ?
C25 C26 P1 112.9(5) . . ?
C28 C27 C32 120.3(6) . . ?
C28 C27 P3 119.2(5) . . ?
C32 C27 P3 120.6(5) . . ?
C27 C28 C29 120.5(6) . . ?
C30 C29 C28 119.4(7) . . ?
C31 C30 C29 120.5(7) . . ?
C30 C31 C32 120.7(7) . . ?
C27 C32 C31 118.7(6) . . ?
C34 C33 C38 119.3(6) . . ?
C34 C33 P3 120.2(5) . . ?
C38 C33 P3 120.5(5) . . ?
C35 C34 C33 121.1(7) . . ?
C34 C35 C36 119.5(7) . . ?
C37 C36 C35 119.8(7) . . ?
C38 C37 C36 121.2(7) . . ?
C37 C38 C33 119.1(7) . . ?
C40 C39 P3 106.0(5) . . ?
C39 C40 P4 112.3(5) . . ?
C42 C41 C46 116.7(7) . . ?
C42 C41 P4 125.8(6) . . ?
C46 C41 P4 117.4(5) . . ?
C41 C42 C43 122.2(9) . . ?
C44 C43 C42 120.1(8) . . ?
C43 C44 C45 120.3(8) . . ?
C44 C45 C46 120.1(9) . . ?
C45 C46 C41 120.4(7) . . ?
C52 C47 C48 120.0(7) . . ?
C52 C47 P4 121.9(6) . . ?
C48 C47 P4 118.0(6) . . ?
C47 C48 C49 119.8(9) . . ?
C50 C49 C48 120.4(10) . . ?
C49 C50 C51 120.4(8) . . ?
C52 C51 C50 119.2(10) . . ?
C47 C52 C51 120.3(9) . . ?
N1 C53 Co2 176.4(6) . . ?
N3 C54 Co2 177.4(10) . . ?
N2 C55 Co2 174.8(8) . . ?
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
B1_1 F2_1 1.495(10) . ?
B1_1 F3_1 1.501(10) . ?
B1_1 F4_1 1.503(10) . ?
B1_1 F1_1 1.517(11) . ?
Co1 N1 1.983(5) . ?
Co1 P3 2.2514(18) . ?
Co1 P2 2.2790(18) . ?
Co1 P1 2.2831(19) . ?
Co1 P4 2.3041(18) . ?
Co2 C53 1.925(7) . ?
Co2 C53 1.925(7) 3_656 ?
Co2 C55 1.986(9) . ?
Co2 C55 1.986(9) 3_656 ?
Co2 C54 2.177(15) 3_656 ?
Co2 C54 2.177(15) . ?
P1 C1 1.830(7) . ?
P1 C7 1.832(7) . ?
P1 C26 1.845(7) . ?
P2 C13 1.820(7) . ?
P2 C19 1.834(7) . ?
P2 C25 1.834(7) . ?
P3 C27 1.810(6) . ?
P3 C33 1.821(7) . ?
P3 C39 1.825(7) . ?
P4 C41 1.825(7) . ?
P4 C47 1.827(7) . ?
P4 C40 1.842(7) . ?
N1 C53 1.099(9) . ?
N2 C55 1.083(10) . ?
N3 C54 0.984(14) . ?
C1 C6 1.393(10) . ?
C1 C2 1.411(10) . ?
C2 C3 1.395(9) . ?
C3 C4 1.389(11) . ?
C4 C5 1.378(11) . ?
C5 C6 1.388(10) . ?
C7 C12 1.387(10) . ?
C7 C8 1.396(10) . ?
C8 C9 1.371(10) . ?
C9 C10 1.392(11) . ?
C10 C11 1.373(11) . ?
C11 C12 1.394(11) . ?
C13 C18 1.375(11) . ?
C13 C14 1.404(10) . ?
C14 C15 1.374(11) . ?
C15 C16 1.389(15) . ?
C16 C17 1.370(16) . ?
C17 C18 1.413(12) . ?
C19 C24 1.389(10) . ?
C19 C20 1.402(10) . ?
C20 C21 1.384(10) . ?
C21 C22 1.381(12) . ?
C22 C23 1.358(12) . ?
C23 C24 1.386(10) . ?
C25 C26 1.532(9) . ?
C27 C28 1.385(9) . ?
C27 C32 1.389(9) . ?
C28 C29 1.386(10) . ?
C29 C30 1.375(11) . ?
C30 C31 1.379(11) . ?
C31 C32 1.393(10) . ?
C33 C34 1.384(10) . ?
C33 C38 1.403(10) . ?
C34 C35 1.380(10) . ?
C35 C36 1.388(12) . ?
C36 C37 1.378(11) . ?
C37 C38 1.382(10) . ?
C39 C40 1.530(9) . ?
C41 C42 1.372(10) . ?
C41 C46 1.410(11) . ?
C42 C43 1.383(12) . ?
C43 C44 1.353(15) . ?
C44 C45 1.360(13) . ?
C45 C46 1.397(11) . ?
C47 C52 1.386(11) . ?
C47 C48 1.389(11) . ?
C48 C49 1.388(11) . ?
C49 C50 1.372(16) . ?
C50 C51 1.399(16) . ?
C51 C52 1.391(11) . ?
O1' C56' 1.47(2) . ?
O2 C57 1.425(11) . ?
O1A C56A 1.43(2) . ?
