#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/68/7006866.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_7006866
loop_
_publ_author_name
'Llewellyn, Simon A.'
'Green, Malcolm L. H.'
'Cowley, Andrew R.'
_publ_section_title
;
 B(C6F5)3 adducts of transition metal acyl compounds.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1776
_journal_page_last               1783
_journal_paper_doi               10.1039/b514889h
_journal_year                    2006
_chemical_compound_source
;
synthesis as described
;
_chemical_formula_moiety         ' C72 H26 B2 Co1 F36 O4 P2 '
_chemical_formula_sum            'C72 H26 B2 Co F36 O4 P2'
_chemical_formula_weight         1781.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.9521(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2640(2)
_cell_length_b                   13.0854(2)
_cell_length_c                   25.3366(2)
_cell_measurement_reflns_used    87004
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     6702.34(13)
_computing_cell_refinement
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            87004
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' dark blue '
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             3524
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0690
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1062
_refine_ls_number_reflns         10011
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.023388
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.43 1.08 0.980
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0702
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0597
_reflns_limit_h_max              26
_reflns_limit_h_min              -26
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                10011
_reflns_number_total             15169
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b514889h.txt
_cod_data_source_block           ARC487
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C72 H26 B2 Co1 F36 O4 P2 '
_cod_database_code               7006866
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
Co1 Co 0.248014(19) 0.30475(3) 0.361538(14) 0.0276 1.0000 Uani
O1 O 0.26509(12) 0.36162(17) 0.29397(8) 0.0393 1.0000 Uani
P1 P 0.26969(4) 0.39127(6) 0.23721(3) 0.0290 1.0000 Uani
C1 C 0.26747(14) 0.5270(2) 0.23003(12) 0.0340 1.0000 Uani
C2 C 0.29125(17) 0.5879(3) 0.27260(14) 0.0439 1.0000 Uani
C3 C 0.2897(2) 0.6941(3) 0.26810(19) 0.0584 1.0000 Uani
C4 C 0.2643(2) 0.7359(3) 0.2204(2) 0.0586 1.0000 Uani
C5 C 0.2410(2) 0.6783(3) 0.17844(18) 0.0561 1.0000 Uani
C6 C 0.24224(18) 0.5729(3) 0.18325(14) 0.0445 1.0000 Uani
F1 F 0.26205(16) 0.83844(18) 0.21631(15) 0.0902 1.0000 Uani
C7 C 0.20090(15) 0.3399(2) 0.19787(12) 0.0327 1.0000 Uani
C8 C 0.13960(18) 0.3373(3) 0.21968(15) 0.0508 1.0000 Uani
C9 C 0.08463(18) 0.2967(4) 0.19190(17) 0.0576 1.0000 Uani
C10 C 0.09293(19) 0.2575(4) 0.14257(16) 0.0606 1.0000 Uani
C11 C 0.1525(2) 0.2557(4) 0.12005(15) 0.0653 1.0000 Uani
C12 C 0.20690(16) 0.2987(3) 0.14807(13) 0.0467 1.0000 Uani
F2 F 0.03994(13) 0.2121(3) 0.11625(12) 0.0976 1.0000 Uani
C13 C 0.34386(14) 0.3428(2) 0.21203(11) 0.0314 1.0000 Uani
C14 C 0.36667(16) 0.2473(2) 0.23001(12) 0.0373 1.0000 Uani
C15 C 0.42188(16) 0.2038(3) 0.20980(15) 0.0436 1.0000 Uani
C16 C 0.45255(17) 0.2568(3) 0.17179(16) 0.0509 1.0000 Uani
C17 C 0.43256(19) 0.3519(4) 0.15366(16) 0.0570 1.0000 Uani
C18 C 0.37753(18) 0.3957(3) 0.17455(14) 0.0479 1.0000 Uani
F3 F 0.50564(12) 0.2133(2) 0.15109(12) 0.0709 1.0000 Uani
O2 O 0.22158(11) 0.42599(16) 0.39882(9) 0.0385 1.0000 Uani
P2 P 0.18089(4) 0.50607(6) 0.42318(3) 0.0307 1.0000 Uani
C19 C 0.15368(13) 0.5989(2) 0.37558(11) 0.0309 1.0000 Uani
C20 C 0.14404(18) 0.5681(3) 0.32329(13) 0.0443 1.0000 Uani
C21 C 0.11681(19) 0.6336(3) 0.28476(13) 0.0518 1.0000 Uani
C22 C 0.09977(16) 0.7292(3) 0.29951(14) 0.0442 1.0000 Uani
C23 C 0.10807(17) 0.7636(3) 0.35083(15) 0.0450 1.0000 Uani
C24 C 0.13506(16) 0.6979(2) 0.38898(13) 0.0385 1.0000 Uani
F4 F 0.07319(12) 0.79384(19) 0.26196(9) 0.0624 1.0000 Uani
C25 C 0.22915(13) 0.5622(2) 0.47691(11) 0.0289 1.0000 Uani
C26 C 0.29473(15) 0.5856(2) 0.46920(13) 0.0370 1.0000 Uani
C27 C 0.33600(16) 0.6263(3) 0.51040(15) 0.0447 1.0000 Uani
C28 C 0.30952(18) 0.6415(3) 0.55843(15) 0.0458 1.0000 Uani
C29 C 0.2462(2) 0.6176(3) 0.56768(15) 0.0516 1.0000 Uani
C30 C 0.20544(17) 0.5780(3) 0.52664(13) 0.0427 1.0000 Uani
F5 F 0.34872(12) 0.6814(2) 0.59861(10) 0.0666 1.0000 Uani
C31 C 0.10730(13) 0.4511(2) 0.44640(11) 0.0276 1.0000 Uani
C32 C 0.11322(14) 0.3670(2) 0.48031(12) 0.0334 1.0000 Uani
C33 C 0.05758(15) 0.3155(2) 0.49509(12) 0.0353 1.0000 Uani
C34 C -0.00336(14) 0.3508(2) 0.47588(11) 0.0328 1.0000 Uani
C35 C -0.01141(14) 0.4325(2) 0.44262(12) 0.0347 1.0000 Uani
C36 C 0.04430(14) 0.4832(2) 0.42768(11) 0.0320 1.0000 Uani
F6 F -0.05781(9) 0.30114(16) 0.49090(8) 0.0446 1.0000 Uani
O3 O 0.31344(10) 0.21548(17) 0.39628(9) 0.0354 1.0000 Uani
B1 B 0.38280(16) 0.2155(2) 0.41928(12) 0.0283 1.0000 Uani
C37 C 0.40027(14) 0.0903(2) 0.42750(12) 0.0331 1.0000 Uani
C38 C 0.39343(14) 0.0257(2) 0.38310(12) 0.0357 1.0000 Uani
C39 C 0.40099(16) -0.0792(3) 0.38624(14) 0.0406 1.0000 Uani
C40 C 0.41626(16) -0.1240(3) 0.43444(14) 0.0428 1.0000 Uani
C41 C 0.42310(16) -0.0647(3) 0.47924(13) 0.0394 1.0000 Uani
C42 C 0.41468(15) 0.0402(3) 0.47508(12) 0.0364 1.0000 Uani
F7 F 0.37968(10) 0.06445(15) 0.33518(8) 0.0469 1.0000 Uani
F8 F 0.39294(12) -0.13679(16) 0.34239(9) 0.0592 1.0000 Uani
F9 F 0.42314(12) -0.22628(16) 0.43834(9) 0.0565 1.0000 Uani
F10 F 0.43691(12) -0.10892(17) 0.52651(9) 0.0568 1.0000 Uani
F11 F 0.42212(11) 0.09167(17) 0.52090(8) 0.0506 1.0000 Uani
C43 C 0.39162(14) 0.2809(2) 0.47464(12) 0.0333 1.0000 Uani
C44 C 0.33996(16) 0.2944(3) 0.50717(13) 0.0402 1.0000 Uani
C45 C 0.34389(18) 0.3536(3) 0.55232(14) 0.0454 1.0000 Uani
C46 C 0.40216(19) 0.4033(2) 0.56752(13) 0.0428 1.0000 Uani
C47 C 0.45533(17) 0.3915(2) 0.53756(13) 0.0397 1.0000 Uani
C48 C 0.44944(15) 0.3317(2) 0.49248(12) 0.0350 1.0000 Uani
F12 F 0.28185(11) 0.2465(2) 0.49624(10) 0.0621 1.0000 Uani
F13 F 0.29176(13) 0.3637(2) 0.58114(10) 0.0681 1.0000 Uani
F14 F 0.40640(13) 0.46171(17) 0.61131(9) 0.0580 1.0000 Uani
F15 F 0.51351(11) 0.43793(17) 0.55171(9) 0.0537 1.0000 Uani
F16 F 0.50500(9) 0.32199(17) 0.46587(8) 0.0471 1.0000 Uani
C49 C 0.43140(14) 0.2673(2) 0.37566(12) 0.0341 1.0000 Uani
C50 C 0.41691(14) 0.3659(3) 0.35899(12) 0.0373 1.0000 Uani
C51 C 0.45298(17) 0.4218(3) 0.32481(14) 0.0452 1.0000 Uani
C52 C 0.50770(18) 0.3771(3) 0.30569(14) 0.0500 1.0000 Uani
C53 C 0.52538(16) 0.2804(3) 0.32022(14) 0.0486 1.0000 Uani
C54 C 0.48764(16) 0.2267(3) 0.35505(13) 0.0398 1.0000 Uani
F17 F 0.36391(9) 0.41304(15) 0.37791(8) 0.0457 1.0000 Uani
F18 F 0.43550(13) 0.51556(19) 0.31054(11) 0.0688 1.0000 Uani
F19 F 0.54370(13) 0.4289(2) 0.27164(10) 0.0713 1.0000 Uani
F20 F 0.57827(11) 0.2350(2) 0.30062(10) 0.0701 1.0000 Uani
F21 F 0.50996(10) 0.13232(18) 0.36778(9) 0.0554 1.0000 Uani
O4 O 0.16291(10) 0.22634(16) 0.36745(8) 0.0303 1.0000 Uani
B2 B 0.13550(15) 0.1173(2) 0.36301(12) 0.0266 1.0000 Uani
C55 C 0.18382(14) 0.0462(2) 0.40323(11) 0.0299 1.0000 Uani
C56 C 0.19009(14) 0.0707(2) 0.45705(12) 0.0318 1.0000 Uani
C57 C 0.22437(15) 0.0134(3) 0.49548(12) 0.0371 1.0000 Uani
C58 C 0.25376(16) -0.0759(3) 0.48093(15) 0.0437 1.0000 Uani
C59 C 0.24958(16) -0.1049(2) 0.42854(15) 0.0412 1.0000 Uani
C60 C 0.21621(15) -0.0432(2) 0.39130(12) 0.0342 1.0000 Uani
F22 F 0.15828(9) 0.15361(14) 0.47429(7) 0.0373 1.0000 Uani
F23 F 0.22819(11) 0.04279(17) 0.54638(8) 0.0505 1.0000 Uani
F24 F 0.28633(11) -0.13426(17) 0.51790(10) 0.0592 1.0000 Uani
F25 F 0.27790(10) -0.19244(14) 0.41412(10) 0.0530 1.0000 Uani
F26 F 0.21597(10) -0.07743(14) 0.34085(8) 0.0436 1.0000 Uani
C61 C 0.13494(15) 0.0824(2) 0.30047(11) 0.0306 1.0000 Uani
C62 C 0.19175(14) 0.0934(2) 0.27359(12) 0.0323 1.0000 Uani
C63 C 0.19754(16) 0.0666(2) 0.22168(12) 0.0375 1.0000 Uani
C64 C 0.14343(18) 0.0269(3) 0.19313(12) 0.0415 1.0000 Uani
C65 C 0.08554(17) 0.0139(3) 0.21717(13) 0.0402 1.0000 Uani
C66 C 0.08237(15) 0.0400(2) 0.26991(12) 0.0348 1.0000 Uani
F27 F 0.24707(8) 0.13086(14) 0.30040(7) 0.0371 1.0000 Uani
F28 F 0.25471(10) 0.07860(17) 0.19872(8) 0.0490 1.0000 Uani
F29 F 0.14707(12) 0.00212(19) 0.14183(8) 0.0588 1.0000 Uani
F30 F 0.03176(10) -0.02446(18) 0.18971(8) 0.0543 1.0000 Uani
F31 F 0.02348(9) 0.02048(16) 0.29011(8) 0.0452 1.0000 Uani
C67 C 0.05879(14) 0.1184(2) 0.38253(11) 0.0288 1.0000 Uani
C68 C 0.01460(15) 0.1944(2) 0.36658(11) 0.0326 1.0000 Uani
C69 C -0.05051(15) 0.1988(3) 0.37937(12) 0.0371 1.0000 Uani
C70 C -0.07461(14) 0.1223(3) 0.41032(13) 0.0396 1.0000 Uani
C71 C -0.03363(15) 0.0435(3) 0.42659(12) 0.0374 1.0000 Uani
C72 C 0.03109(14) 0.0426(2) 0.41266(11) 0.0316 1.0000 Uani
F32 F 0.03461(9) 0.27182(15) 0.33563(8) 0.0440 1.0000 Uani
F33 F -0.09011(9) 0.27621(17) 0.36316(9) 0.0513 1.0000 Uani
F34 F -0.13721(9) 0.12578(19) 0.42445(9) 0.0544 1.0000 Uani
F35 F -0.05667(10) -0.03292(17) 0.45593(9) 0.0523 1.0000 Uani
F36 F 0.06664(9) -0.04043(14) 0.42916(8) 0.0446 1.0000 Uani
H1 H 0.292(4) 0.163(7) 0.401(3) 0.14(3) 1.0000 Uiso
H2 H 0.144(4) 0.264(7) 0.381(3) 0.14(3) 1.0000 Uiso
H21 H 0.3094 0.5552 0.3062 0.0526 1.0000 Uiso
H31 H 0.3063 0.7388 0.2982 0.0700 1.0000 Uiso
H51 H 0.2234 0.7114 0.1448 0.0670 1.0000 Uiso
H61 H 0.2249 0.5294 0.1529 0.0533 1.0000 Uiso
H81 H 0.1353 0.3652 0.2560 0.0618 1.0000 Uiso
H91 H 0.0404 0.2959 0.2072 0.0698 1.0000 Uiso
H111 H 0.1567 0.2243 0.0845 0.0785 1.0000 Uiso
H121 H 0.2507 0.3000 0.1322 0.0562 1.0000 Uiso
H141 H 0.3430 0.2102 0.2576 0.0448 1.0000 Uiso
H151 H 0.4389 0.1358 0.2225 0.0527 1.0000 Uiso
H171 H 0.4569 0.3883 0.1263 0.0694 1.0000 Uiso
H181 H 0.3622 0.4651 0.1627 0.0581 1.0000 Uiso
H201 H 0.1570 0.4973 0.3132 0.0533 1.0000 Uiso
H211 H 0.1099 0.6110 0.2471 0.0624 1.0000 Uiso
H231 H 0.0948 0.8346 0.3602 0.0539 1.0000 Uiso
H241 H 0.1414 0.7213 0.4266 0.0462 1.0000 Uiso
H261 H 0.3125 0.5732 0.4339 0.0446 1.0000 Uiso
H271 H 0.3831 0.6438 0.5052 0.0534 1.0000 Uiso
H291 H 0.2293 0.6284 0.6034 0.0620 1.0000 Uiso
H301 H 0.1585 0.5606 0.5327 0.0517 1.0000 Uiso
H321 H 0.1581 0.3436 0.4941 0.0400 1.0000 Uiso
H331 H 0.0616 0.2546 0.5190 0.0425 1.0000 Uiso
H351 H -0.0566 0.4553 0.4293 0.0416 1.0000 Uiso
H361 H 0.0394 0.5433 0.4033 0.0385 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'B ' 0.0000 0.0010 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 International_Tables_Vol_IV_Table_2.2B
'Co ' 0.2990 0.9730 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 International_Tables_Vol_IV_Table_2.2B
'F ' 0.0140 0.0100 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0080 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P ' 0.0900 0.0950 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 . Co1 . O2 . 100.94(10) yes
O1 . Co1 . O3 . 118.70(10) yes
O2 . Co1 . O3 . 118.43(10) yes
O1 . Co1 . O4 . 118.03(9) yes
O2 . Co1 . O4 . 96.51(9) yes
O3 . Co1 . O4 . 102.79(9) yes
Co1 . O1 . P1 . 169.42(16) yes
O1 . P1 . C1 . 110.63(14) yes
O1 . P1 . C7 . 109.87(13) yes
C1 . P1 . C7 . 107.71(14) yes
O1 . P1 . C13 . 111.08(14) yes
C1 . P1 . C13 . 109.42(14) yes
C7 . P1 . C13 . 108.03(13) yes
P1 . C1 . C2 . 118.9(2) yes
P1 . C1 . C6 . 121.4(2) yes
C2 . C1 . C6 . 119.8(3) yes
C1 . C2 . C3 . 120.0(3) yes
C1 . C2 . H21 . 120.015 no
C3 . C2 . H21 . 120.015 no
C2 . C3 . C4 . 117.9(4) yes
C2 . C3 . H31 . 121.068 no
C4 . C3 . H31 . 121.068 no
C3 . C4 . C5 . 123.2(3) yes
C3 . C4 . F1 . 117.8(4) yes
C5 . C4 . F1 . 118.9(4) yes
C4 . C5 . C6 . 118.7(4) yes
C4 . C5 . H51 . 120.663 no
C6 . C5 . H51 . 120.663 no
C1 . C6 . C5 . 120.5(3) yes
C1 . C6 . H61 . 119.757 no
C5 . C6 . H61 . 119.757 no
P1 . C7 . C8 . 118.0(2) yes
P1 . C7 . C12 . 122.7(2) yes
C8 . C7 . C12 . 119.2(3) yes
C7 . C8 . C9 . 121.1(3) yes
C7 . C8 . H81 . 119.456 no
C9 . C8 . H81 . 119.457 no
C8 . C9 . C10 . 117.5(3) yes
C8 . C9 . H91 . 121.225 no
C10 . C9 . H91 . 121.225 no
C9 . C10 . C11 . 123.5(3) yes
C9 . C10 . F2 . 117.9(3) yes
C11 . C10 . F2 . 118.4(4) yes
C10 . C11 . C12 . 118.1(3) yes
C10 . C11 . H111 . 120.949 no
C12 . C11 . H111 . 120.950 no
C7 . C12 . C11 . 120.5(3) yes
C7 . C12 . H121 . 119.763 no
C11 . C12 . H121 . 119.763 no
P1 . C13 . C14 . 117.9(2) yes
P1 . C13 . C18 . 122.0(2) yes
C14 . C13 . C18 . 120.0(3) yes
C13 . C14 . C15 . 120.3(3) yes
C13 . C14 . H141 . 119.858 no
C15 . C14 . H141 . 119.858 no
C14 . C15 . C16 . 118.0(3) yes
C14 . C15 . H151 . 121.005 no
C16 . C15 . H151 . 121.005 no
C15 . C16 . C17 . 123.7(3) yes
C15 . C16 . F3 . 118.0(4) yes
C17 . C16 . F3 . 118.3(3) yes
C16 . C17 . C18 . 118.1(3) yes
C16 . C17 . H171 . 120.953 no
C18 . C17 . H171 . 120.953 no
C13 . C18 . C17 . 119.9(3) yes
C13 . C18 . H181 . 120.068 no
C17 . C18 . H181 . 120.068 no
Co1 . O2 . P2 . 162.53(15) yes
O2 . P2 . C19 . 110.76(14) yes
O2 . P2 . C25 . 108.41(13) yes
C19 . P2 . C25 . 111.51(13) yes
O2 . P2 . C31 . 110.46(13) yes
C19 . P2 . C31 . 105.78(13) yes
C25 . P2 . C31 . 109.91(13) yes
P2 . C19 . C20 . 117.9(2) yes
P2 . C19 . C24 . 123.1(2) yes
C20 . C19 . C24 . 118.7(3) yes
C19 . C20 . C21 . 121.1(3) yes
C19 . C20 . H201 . 119.440 no
C21 . C20 . H201 . 119.440 no
C20 . C21 . C22 . 118.2(3) yes
C20 . C21 . H211 . 120.881 no
C22 . C21 . H211 . 120.881 no
C21 . C22 . C23 . 123.0(3) yes
C21 . C22 . F4 . 118.6(3) yes
C23 . C22 . F4 . 118.4(3) yes
C22 . C23 . C24 . 118.4(3) yes
C22 . C23 . H231 . 120.796 no
C24 . C23 . H231 . 120.796 no
C19 . C24 . C23 . 120.6(3) yes
C19 . C24 . H241 . 119.720 no
C23 . C24 . H241 . 119.720 no
P2 . C25 . C26 . 117.6(2) yes
P2 . C25 . C30 . 123.2(2) yes
C26 . C25 . C30 . 119.1(3) yes
C25 . C26 . C27 . 120.5(3) yes
C25 . C26 . H261 . 119.747 no
C27 . C26 . H261 . 119.747 no
C26 . C27 . C28 . 117.7(3) yes
C26 . C27 . H271 . 121.137 no
C28 . C27 . H271 . 121.137 no
C27 . C28 . C29 . 123.4(3) yes
C27 . C28 . F5 . 118.4(3) yes
C29 . C28 . F5 . 118.2(3) yes
C28 . C29 . C30 . 118.6(3) yes
C28 . C29 . H291 . 120.693 no
C30 . C29 . H291 . 120.693 no
C25 . C30 . C29 . 120.7(3) yes
C25 . C30 . H301 . 119.657 no
C29 . C30 . H301 . 119.657 no
P2 . C31 . C32 . 118.7(2) yes
P2 . C31 . C36 . 122.0(2) yes
C32 . C31 . C36 . 119.0(3) yes
C31 . C32 . C33 . 120.8(3) yes
C31 . C32 . H321 . 119.598 no
C33 . C32 . H321 . 119.598 no
C32 . C33 . C34 . 117.9(3) yes
C32 . C33 . H331 . 121.047 no
C34 . C33 . H331 . 121.047 no
C33 . C34 . C35 . 123.2(3) yes
C33 . C34 . F6 . 117.9(3) yes
C35 . C34 . F6 . 118.9(3) yes
C34 . C35 . C36 . 118.7(3) yes
C34 . C35 . H351 . 120.673 no
C36 . C35 . H351 . 120.673 no
C31 . C36 . C35 . 120.4(3) yes
C31 . C36 . H361 . 119.788 no
C35 . C36 . H361 . 119.788 no
Co1 . O3 . B1 . 141.25(18) yes
Co1 . O3 . H1 . 103(6) no
B1 . O3 . H1 . 116(6) no
O3 . B1 . C37 . 103.5(2) yes
O3 . B1 . C43 . 112.3(2) yes
C37 . B1 . C43 . 113.0(2) yes
O3 . B1 . C49 . 109.0(2) yes
C37 . B1 . C49 . 110.3(2) yes
C43 . B1 . C49 . 108.6(2) yes
B1 . C37 . C38 . 118.5(3) yes
B1 . C37 . C42 . 126.6(3) yes
C38 . C37 . C42 . 114.5(3) yes
C37 . C38 . C39 . 123.1(3) yes
C37 . C38 . F7 . 120.3(3) yes
C39 . C38 . F7 . 116.6(3) yes
C38 . C39 . C40 . 119.6(3) yes
C38 . C39 . F8 . 120.2(3) yes
C40 . C39 . F8 . 120.2(3) yes
C39 . C40 . C41 . 119.8(3) yes
C39 . C40 . F9 . 120.4(3) yes
C41 . C40 . F9 . 119.7(3) yes
C40 . C41 . C42 . 119.4(3) yes
C40 . C41 . F10 . 119.8(3) yes
C42 . C41 . F10 . 120.8(3) yes
C37 . C42 . C41 . 123.5(3) yes
C37 . C42 . F11 . 121.3(3) yes
C41 . C42 . F11 . 115.2(3) yes
B1 . C43 . C44 . 122.1(3) yes
B1 . C43 . C48 . 124.4(3) yes
C44 . C43 . C48 . 113.5(3) yes
C43 . C44 . C45 . 124.1(3) yes
C43 . C44 . F12 . 120.3(3) yes
C45 . C44 . F12 . 115.6(3) yes
C44 . C45 . C46 . 119.7(3) yes
C44 . C45 . F13 . 120.5(3) yes
C46 . C45 . F13 . 119.8(3) yes
C45 . C46 . C47 . 118.9(3) yes
C45 . C46 . F14 . 120.2(3) yes
C47 . C46 . F14 . 120.9(3) yes
C46 . C47 . C48 . 119.7(3) yes
C46 . C47 . F15 . 120.5(3) yes
C48 . C47 . F15 . 119.8(3) yes
C43 . C48 . C47 . 124.1(3) yes
C43 . C48 . F16 . 120.1(3) yes
C47 . C48 . F16 . 115.8(3) yes
B1 . C49 . C50 . 117.2(3) yes
B1 . C49 . C54 . 128.9(3) yes
C50 . C49 . C54 . 113.8(3) yes
C49 . C50 . C51 . 125.1(3) yes
C49 . C50 . F17 . 118.3(3) yes
C51 . C50 . F17 . 116.6(3) yes
C50 . C51 . C52 . 118.1(3) yes
C50 . C51 . F18 . 121.3(3) yes
C52 . C51 . F18 . 120.5(3) yes
C51 . C52 . C53 . 120.4(3) yes
C51 . C52 . F19 . 119.8(4) yes
C53 . C52 . F19 . 119.8(4) yes
C52 . C53 . C54 . 119.6(3) yes
C52 . C53 . F20 . 120.7(3) yes
C54 . C53 . F20 . 119.7(4) yes
C49 . C54 . C53 . 123.0(3) yes
C49 . C54 . F21 . 122.0(3) yes
C53 . C54 . F21 . 115.0(3) yes
Co1 . O4 . B2 . 140.72(17) yes
Co1 . O4 . H2 . 100(7) no
B2 . O4 . H2 . 118(7) no
O4 . B2 . C55 . 106.4(2) yes
O4 . B2 . C61 . 107.9(2) yes
C55 . B2 . C61 . 113.7(2) yes
O4 . B2 . C67 . 108.2(2) yes
C55 . B2 . C67 . 110.4(2) yes
C61 . B2 . C67 . 110.1(2) yes
B2 . C55 . C56 . 118.9(2) yes
B2 . C55 . C60 . 127.7(3) yes
C56 . C55 . C60 . 113.2(3) yes
C55 . C56 . C57 . 124.9(3) yes
C55 . C56 . F22 . 119.1(3) yes
C57 . C56 . F22 . 115.9(3) yes
C56 . C57 . C58 . 118.7(3) yes
C56 . C57 . F23 . 121.0(3) yes
C58 . C57 . F23 . 120.3(3) yes
C57 . C58 . C59 . 119.6(3) yes
C57 . C58 . F24 . 119.8(3) yes
C59 . C58 . F24 . 120.6(3) yes
C58 . C59 . C60 . 119.4(3) yes
C58 . C59 . F25 . 119.9(3) yes
C60 . C59 . F25 . 120.7(3) yes
C55 . C60 . C59 . 124.1(3) yes
C55 . C60 . F26 . 120.9(3) yes
C59 . C60 . F26 . 114.9(3) yes
B2 . C61 . C62 . 119.5(2) yes
B2 . C61 . C66 . 126.9(3) yes
C62 . C61 . C66 . 113.5(3) yes
C61 . C62 . C63 . 125.0(3) yes
C61 . C62 . F27 . 118.4(2) yes
C63 . C62 . F27 . 116.6(3) yes
C62 . C63 . C64 . 118.9(3) yes
C62 . C63 . F28 . 121.2(3) yes
C64 . C63 . F28 . 119.9(3) yes
C63 . C64 . C65 . 119.3(3) yes
C63 . C64 . F29 . 120.3(3) yes
C65 . C64 . F29 . 120.4(3) yes
C64 . C65 . C66 . 119.8(3) yes
C64 . C65 . F30 . 120.2(3) yes
C66 . C65 . F30 . 120.0(3) yes
C61 . C66 . C65 . 123.5(3) yes
C61 . C66 . F31 . 121.8(3) yes
C65 . C66 . F31 . 114.8(3) yes
B2 . C67 . C68 . 121.3(2) yes
B2 . C67 . C72 . 125.2(3) yes
C68 . C67 . C72 . 113.3(3) yes
C67 . C68 . C69 . 124.9(3) yes
C67 . C68 . F32 . 119.5(2) yes
C69 . C68 . F32 . 115.6(3) yes
C68 . C69 . C70 . 118.9(3) yes
C68 . C69 . F33 . 121.4(3) yes
C70 . C69 . F33 . 119.6(3) yes
C69 . C70 . C71 . 119.1(3) yes
C69 . C70 . F34 . 120.3(3) yes
C71 . C70 . F34 . 120.6(3) yes
C70 . C71 . C72 . 119.8(3) yes
C70 . C71 . F35 . 119.9(3) yes
C72 . C71 . F35 . 120.3(3) yes
C67 . C72 . C71 . 124.0(3) yes
C67 . C72 . F36 . 121.0(3) yes
C71 . C72 . F36 . 115.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . O1 . 1.920(2) yes
Co1 . O2 . 1.941(2) yes
Co1 . O3 . 1.933(2) yes
Co1 . O4 . 2.021(2) yes
O1 . P1 . 1.499(2) yes
P1 . C1 . 1.786(3) yes
P1 . C7 . 1.788(3) yes
P1 . C13 . 1.789(3) yes
C1 . C2 . 1.399(5) yes
C1 . C6 . 1.394(5) yes
C2 . C3 . 1.395(5) yes
C2 . H21 . 1.000 no
C3 . C4 . 1.392(6) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.361(6) yes
C4 . F1 . 1.347(5) yes
C5 . C6 . 1.384(5) yes
C5 . H51 . 1.000 no
C6 . H61 . 1.000 no
C7 . C8 . 1.394(4) yes
C7 . C12 . 1.385(4) yes
C8 . C9 . 1.382(5) yes
C8 . H81 . 1.000 no
C9 . C10 . 1.372(6) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.371(6) yes
C10 . F2 . 1.361(4) yes
C11 . C12 . 1.388(5) yes
C11 . H111 . 1.000 no
C12 . H121 . 1.000 no
C13 . C14 . 1.398(4) yes
C13 . C18 . 1.392(4) yes
C14 . C15 . 1.384(5) yes
C14 . H141 . 1.000 no
C15 . C16 . 1.370(5) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.377(6) yes
C16 . F3 . 1.354(4) yes
C17 . C18 . 1.391(5) yes
C17 . H171 . 1.000 no
C18 . H181 . 1.000 no
O2 . P2 . 1.493(2) yes
P2 . C19 . 1.773(3) yes
P2 . C25 . 1.779(3) yes
P2 . C31 . 1.791(3) yes
C19 . C20 . 1.386(4) yes
C19 . C24 . 1.398(4) yes
C20 . C21 . 1.385(5) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.358(6) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.375(5) yes
C22 . F4 . 1.356(4) yes
C23 . C24 . 1.378(5) yes
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C25 . C26 . 1.391(4) yes
C25 . C30 . 1.395(4) yes
C26 . C27 . 1.397(5) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.378(5) yes
C27 . H271 . 1.000 no
C28 . C29 . 1.357(5) yes
C28 . F5 . 1.352(4) yes
C29 . C30 . 1.383(5) yes
C29 . H291 . 1.000 no
C30 . H301 . 1.000 no
C31 . C32 . 1.396(4) yes
C31 . C36 . 1.396(4) yes
C32 . C33 . 1.387(4) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.376(4) yes
C33 . H331 . 1.000 no
C34 . C35 . 1.364(5) yes
C34 . F6 . 1.357(3) yes
C35 . C36 . 1.384(4) yes
C35 . H351 . 1.000 no
C36 . H361 . 1.000 no
O3 . B1 . 1.484(4) yes
O3 . H1 . 0.82(8) no
B1 . C37 . 1.687(4) yes
B1 . C43 . 1.642(4) yes
B1 . C49 . 1.674(4) yes
C37 . C38 . 1.406(4) yes
C37 . C42 . 1.385(4) yes
C38 . C39 . 1.383(5) yes
C38 . F7 . 1.328(4) yes
C39 . C40 . 1.371(5) yes
C39 . F8 . 1.343(4) yes
C40 . C41 . 1.374(5) yes
C40 . F9 . 1.348(4) yes
C41 . C42 . 1.387(5) yes
C41 . F10 . 1.342(4) yes
C42 . F11 . 1.342(4) yes
C43 . C44 . 1.387(4) yes
C43 . C48 . 1.395(4) yes
C44 . C45 . 1.380(5) yes
C44 . F12 . 1.346(4) yes
C45 . C46 . 1.380(5) yes
C45 . F13 . 1.331(4) yes
C46 . C47 . 1.369(5) yes
C46 . F14 . 1.345(4) yes
C47 . C48 . 1.383(5) yes
C47 . F15 . 1.352(4) yes
C48 . F16 . 1.358(4) yes
C49 . C50 . 1.383(5) yes
C49 . C54 . 1.391(4) yes
C50 . C51 . 1.381(5) yes
C50 . F17 . 1.354(4) yes
C51 . C52 . 1.372(6) yes
C51 . F18 . 1.320(4) yes
C52 . C53 . 1.359(6) yes
C52 . F19 . 1.350(4) yes
C53 . C54 . 1.396(5) yes
C53 . F20 . 1.349(4) yes
C54 . F21 . 1.347(4) yes
O4 . B2 . 1.532(3) yes
O4 . H2 . 0.72(8) no
B2 . C55 . 1.651(4) yes
B2 . C61 . 1.648(4) yes
B2 . C67 . 1.663(4) yes
C55 . C56 . 1.398(4) yes
C55 . C60 . 1.386(4) yes
C56 . C57 . 1.378(4) yes
C56 . F22 . 1.350(3) yes
C57 . C58 . 1.373(5) yes
C57 . F23 . 1.343(4) yes
C58 . C59 . 1.377(5) yes
C58 . F24 . 1.346(4) yes
C59 . C60 . 1.382(5) yes
C59 . F25 . 1.343(4) yes
C60 . F26 . 1.354(4) yes
C61 . C62 . 1.385(4) yes
C61 . C66 . 1.389(4) yes
C62 . C63 . 1.374(4) yes
C62 . F27 . 1.361(3) yes
C63 . C64 . 1.373(5) yes
C63 . F28 . 1.341(4) yes
C64 . C65 . 1.369(5) yes
C64 . F29 . 1.346(3) yes
C65 . C66 . 1.385(4) yes
C65 . F30 . 1.349(4) yes
C66 . F31 . 1.355(3) yes
C67 . C68 . 1.380(4) yes
C67 . C72 . 1.393(4) yes
C68 . C69 . 1.381(4) yes
C68 . F32 . 1.360(3) yes
C69 . C70 . 1.381(5) yes
C69 . F33 . 1.339(4) yes
C70 . C71 . 1.369(5) yes
C70 . F34 . 1.342(3) yes
C71 . C72 . 1.382(4) yes
C71 . F35 . 1.349(4) yes
C72 . F36 . 1.354(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139152414
