#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:05:07 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/55/7715535.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_7715535
loop_
_publ_author_name
'Koucký, Filip'
'Dobrovolná, Tereza'
'Kotek, Jan'
'Císařová, Ivana'
'Havlíčková, Jana'
'Liška, Alan'
'Kubíček, Vojtěch'
'Hermann, Petr'
_publ_section_title
;
 Transition metal complexes of the (2,2,2-trifluoroethyl)phosphinate NOTA
 analogue as potential contrast agents for ¹⁹F magnetic
 resonance imaging.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9267
_journal_page_last               9285
_journal_paper_doi               10.1039/d4dt00507d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
;
2(C15 H24 Co F9 N3 O6 P3), Co H12 O6, 0.75(C H4 O), 14.25(H2 O)
;
_chemical_formula_sum            'C30.75 H91.5 Co3 F18 N6 O33 P6'
_chemical_formula_weight         1778.20
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-01-20 deposited with the CCDC.	2024-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   34.3841(8)
_cell_length_b                   34.3841(8)
_cell_length_c                   40.9610(15)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4618
_cell_measurement_theta_min      2.5158
_cell_volume                     41939(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            88634
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         1.905
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       prism
_exptl_crystal_F_000             21960
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.137
_refine_diff_density_max         1.436
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1156
_refine_ls_number_reflns         21382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0369P)²+115.5219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15240
_reflns_number_total             21382
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00507d2.cif
_cod_data_source_block           conotpf2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715524--7715535.cif.
;
_cod_original_formula_sum        'C30.75 H91.50 Co3 F18 N6 O33 P6'
_cod_database_code               7715535
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.878
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co 0.49584(2) 0.49775(2) 0.87318(2) 0.01124(7) Uani 1 1 d . . . . .
N1A N 0.52413(6) 0.47473(6) 0.91066(4) 0.0142(3) Uani 1 1 d . . . . .
C2A C 0.55688(7) 0.51640(7) 0.92792(5) 0.0169(4) Uani 1 1 d . . . . .
H2A H 0.583154 0.534134 0.913626 0.020 Uiso 1 1 calc R U . . .
H2B H 0.567556 0.508336 0.947856 0.020 Uiso 1 1 calc R U . . .
C3A C 0.53616(7) 0.54481(7) 0.93730(5) 0.0182(4) Uani 1 1 d . . . . .
H3A H 0.515439 0.530653 0.955927 0.022 Uiso 1 1 calc R U . . .
H3B H 0.560145 0.574916 0.944296 0.022 Uiso 1 1 calc R U . . .
N4A N 0.51111(6) 0.54958(6) 0.90937(4) 0.0141(3) Uani 1 1 d . . . . .
C5A C 0.46589(7) 0.54110(7) 0.91922(5) 0.0180(4) Uani 1 1 d . . . . .
H5A H 0.452147 0.548603 0.900817 0.022 Uiso 1 1 calc R U . . .
H5B H 0.468997 0.560873 0.937805 0.022 Uiso 1 1 calc R U . . .
C6A C 0.43513(7) 0.49215(7) 0.92909(5) 0.0172(4) Uani 1 1 d . . . . .
H6A H 0.444965 0.486445 0.950383 0.021 Uiso 1 1 calc R U . . .
H6B H 0.404003 0.486273 0.931574 0.021 Uiso 1 1 calc R U . . .
N7A N 0.43621(6) 0.46129(6) 0.90394(4) 0.0144(3) Uani 1 1 d . . . . .
C8A C 0.44198(7) 0.42494(7) 0.91838(5) 0.0165(4) Uani 1 1 d . . . . .
H8A H 0.437188 0.402684 0.901233 0.020 Uiso 1 1 calc R U . . .
H8B H 0.418936 0.409436 0.935481 0.020 Uiso 1 1 calc R U . . .
C9A C 0.48861(7) 0.44262(7) 0.93335(5) 0.0171(4) Uani 1 1 d . . . . .
H9A H 0.490466 0.457914 0.954260 0.020 Uiso 1 1 calc R U . . .
H9B H 0.493555 0.417162 0.937969 0.020 Uiso 1 1 calc R U . . .
C10A C 0.54764(7) 0.45402(7) 0.89415(5) 0.0156(4) Uani 1 1 d . . . . .
H10A H 0.525474 0.423601 0.886332 0.019 Uiso 1 1 calc R U . . .
H10B H 0.568084 0.451157 0.909724 0.019 Uiso 1 1 calc R U . . .
P1A P 0.57994(2) 0.48927(2) 0.85945(2) 0.01298(11) Uani 1 1 d . . . . .
O1A O 0.55459(5) 0.51276(5) 0.84844(3) 0.0157(3) Uani 1 1 d . . . . .
O1B O 0.62842(5) 0.51869(5) 0.86855(4) 0.0190(3) Uani 1 1 d . . . . .
C11A C 0.57310(7) 0.45069(7) 0.82674(5) 0.0176(4) Uani 1 1 d . . . . .
H11A H 0.540624 0.429180 0.824036 0.021 Uiso 1 1 calc R U . . .
H11B H 0.583923 0.468050 0.806205 0.021 Uiso 1 1 calc R U . . .
C12A C 0.59665(8) 0.42464(8) 0.83122(6) 0.0238(5) Uani 1 1 d . . . . .
F1A F 0.58877(6) 0.40523(5) 0.86107(4) 0.0379(4) Uani 1 1 d . . . . .
F1B F 0.64109(5) 0.44951(5) 0.82804(4) 0.0427(4) Uani 1 1 d . . . . .
F1C F 0.58292(5) 0.39102(5) 0.80970(3) 0.0314(3) Uani 1 1 d . . . . .
C20A C 0.53689(7) 0.59430(7) 0.89383(5) 0.0157(4) Uani 1 1 d . . . . .
H20A H 0.568812 0.602611 0.891724 0.019 Uiso 1 1 calc R U . . .
H20B H 0.535321 0.617180 0.907551 0.019 Uiso 1 1 calc R U . . .
P2A P 0.51327(2) 0.59268(2) 0.85320(2) 0.01442(11) Uani 1 1 d . . . . .
O2A O 0.49113(5) 0.54401(5) 0.84235(3) 0.0171(3) Uani 1 1 d . . . . .
O2B O 0.48358(5) 0.61291(6) 0.85294(4) 0.0259(4) Uani 1 1 d . . . . .
C21A C 0.56151(7) 0.62479(7) 0.82677(5) 0.0204(5) Uani 1 1 d . . . . .
H21A H 0.583194 0.614195 0.830219 0.024 Uiso 1 1 calc R U . . .
H21B H 0.551346 0.618388 0.803783 0.024 Uiso 1 1 calc R U . . .
C22A C 0.58529(8) 0.67440(8) 0.83186(6) 0.0269(5) Uani 1 1 d . . . . .
F2A F 0.59525(6) 0.68567(5) 0.86358(3) 0.0396(4) Uani 1 1 d . . . . .
F2B F 0.56140(6) 0.69314(5) 0.82189(4) 0.0421(4) Uani 1 1 d . . . . .
F2C F 0.62441(5) 0.69567(5) 0.81571(4) 0.0373(4) Uani 1 1 d . . . . .
C30A C 0.39534(7) 0.44137(7) 0.88325(5) 0.0158(4) Uani 1 1 d . . . . .
H30A H 0.387245 0.464498 0.877847 0.019 Uiso 1 1 calc R U . . .
H30B H 0.369920 0.416814 0.895243 0.019 Uiso 1 1 calc R U . . .
P3A P 0.40607(2) 0.41928(2) 0.84551(2) 0.01274(11) Uani 1 1 d . . . . .
O3A O 0.45649(5) 0.44765(5) 0.84019(3) 0.0156(3) Uani 1 1 d . . . . .
O3B O 0.38768(5) 0.36956(5) 0.84637(3) 0.0183(3) Uani 1 1 d . . . . .
C31A C 0.37931(7) 0.43347(7) 0.81319(5) 0.0166(4) Uani 1 1 d . . . . .
H31A H 0.388813 0.465725 0.815083 0.020 Uiso 1 1 calc R U . . .
H31B H 0.390370 0.429153 0.791951 0.020 Uiso 1 1 calc R U . . .
C32A C 0.32937(8) 0.40712(8) 0.81299(6) 0.0235(5) Uani 1 1 d . . . . .
F3A F 0.31130(5) 0.40604(5) 0.84242(4) 0.0348(3) Uani 1 1 d . . . . .
F3B F 0.31303(5) 0.36419(4) 0.80406(4) 0.0324(3) Uani 1 1 d . . . . .
F3C F 0.31186(5) 0.42458(5) 0.79217(4) 0.0343(3) Uani 1 1 d . . . . .
Co1D Co 0.49690(2) 0.49623(2) 0.62634(2) 0.01149(7) Uani 1 1 d . . . . .
N1D N 0.54916(6) 0.52680(6) 0.58967(4) 0.0139(3) Uani 1 1 d . . . . .
C2D C 0.53990(7) 0.55927(7) 0.57246(5) 0.0167(4) Uani 1 1 d . . . . .
H2D H 0.559289 0.570778 0.552884 0.020 Uiso 1 1 calc R U . . .
H2E H 0.547369 0.585058 0.587014 0.020 Uiso 1 1 calc R U . . .
C3D C 0.49095(7) 0.53777(7) 0.56218(5) 0.0174(4) Uani 1 1 d . . . . .
H3D H 0.484323 0.561400 0.555152 0.021 Uiso 1 1 calc R U . . .
H3E H 0.485375 0.517459 0.543434 0.021 Uiso 1 1 calc R U . . .
N4D N 0.46084(6) 0.51188(6) 0.58972(4) 0.0146(3) Uani 1 1 d . . . . .
C5D C 0.42487(7) 0.46676(7) 0.57929(5) 0.0176(4) Uani 1 1 d . . . . .
H5D H 0.408550 0.469940 0.560505 0.021 Uiso 1 1 calc R U . . .
H5E H 0.403171 0.452478 0.597376 0.021 Uiso 1 1 calc R U . . .
C6D C 0.44387(7) 0.43666(7) 0.56957(5) 0.0164(4) Uani 1 1 d . . . . .
H6D H 0.418940 0.405434 0.566799 0.020 Uiso 1 1 calc R U . . .
H6E H 0.459729 0.446909 0.548422 0.020 Uiso 1 1 calc R U . . .
N7D N 0.47561(6) 0.43775(6) 0.59486(4) 0.0139(3) Uani 1 1 d . . . . .
C8D C 0.51858(7) 0.44486(7) 0.58066(5) 0.0157(4) Uani 1 1 d . . . . .
H8D H 0.511860 0.422607 0.563090 0.019 Uiso 1 1 calc R U . . .
H8E H 0.535852 0.439748 0.597786 0.019 Uiso 1 1 calc R U . . .
C9D C 0.54725(7) 0.49209(7) 0.56675(5) 0.0164(4) Uani 1 1 d . . . . .
H9D H 0.578053 0.497820 0.562666 0.020 Uiso 1 1 calc R U . . .
H9E H 0.534461 0.494289 0.545633 0.020 Uiso 1 1 calc R U . . .
C10D C 0.59307(7) 0.55113(7) 0.60664(5) 0.0161(4) Uani 1 1 d . . . . .
H10D H 0.616363 0.572335 0.591379 0.019 Uiso 1 1 calc R U . . .
H10E H 0.602090 0.529519 0.614407 0.019 Uiso 1 1 calc R U . . .
P1D P 0.58803(2) 0.58203(2) 0.64148(2) 0.01375(11) Uani 1 1 d . . . . .
O1D O 0.53936(5) 0.55454(5) 0.65255(3) 0.0156(3) Uani 1 1 d . . . . .
O1E O 0.60453(5) 0.63030(5) 0.63296(4) 0.0190(3) Uani 1 1 d . . . . .
C11D C 0.62161(7) 0.57753(7) 0.67396(5) 0.0188(4) Uani 1 1 d . . . . .
H11D H 0.615389 0.588766 0.694417 0.023 Uiso 1 1 calc R U . . .
H11E H 0.611700 0.545371 0.677237 0.023 Uiso 1 1 calc R U . . .
C12D C 0.67107(8) 0.60227(8) 0.66833(6) 0.0262(5) Uani 1 1 d . . . . .
F1D F 0.68208(5) 0.59456(6) 0.63845(4) 0.0428(4) Uani 1 1 d . . . . .
F1E F 0.68963(5) 0.64667(5) 0.67152(5) 0.0483(5) Uani 1 1 d . . . . .
F1F F 0.69270(5) 0.58993(5) 0.68945(4) 0.0384(4) Uani 1 1 d . . . . .
C20D C 0.44150(7) 0.53708(7) 0.60543(5) 0.0180(4) Uani 1 1 d . . . . .
H20D H 0.417057 0.535429 0.591670 0.022 Uiso 1 1 calc R U . . .
H20E H 0.464922 0.569050 0.607662 0.022 Uiso 1 1 calc R U . . .
P2D P 0.41925(2) 0.51325(2) 0.64605(2) 0.01624(11) Uani 1 1 d . . . . .
O2D O 0.44306(5) 0.48765(5) 0.65557(3) 0.0182(3) Uani 1 1 d . . . . .
O2E O 0.36910(5) 0.48703(5) 0.64659(4) 0.0262(4) Uani 1 1 d . . . . .
C21D C 0.44021(8) 0.56107(7) 0.67344(5) 0.0219(5) Uani 1 1 d . . . . .
H21D H 0.435972 0.549940 0.696186 0.026 Uiso 1 1 calc R U . . .
H21E H 0.472898 0.580359 0.669767 0.026 Uiso 1 1 calc R U . . .
C22E C 0.41870(9) 0.58920(9) 0.66995(6) 0.0311(6) Uani 1 1 d . . . . .
F2D F 0.41844(7) 0.60151(6) 0.63870(4) 0.0511(5) Uani 1 1 d . . . . .
F2E F 0.37637(5) 0.56863(6) 0.67994(5) 0.0518(5) Uani 1 1 d . . . . .
F2F F 0.44001(6) 0.62732(5) 0.68705(5) 0.0517(5) Uani 1 1 d . . . . .
C30D C 0.45490(7) 0.39639(7) 0.61496(5) 0.0152(4) Uani 1 1 d . . . . .
H30D H 0.454388 0.371420 0.602562 0.018 Uiso 1 1 calc R U . . .
H30E H 0.423572 0.387859 0.620393 0.018 Uiso 1 1 calc R U . . .
P3D P 0.48759(2) 0.40653(2) 0.65262(2) 0.01289(11) Uani 1 1 d . . . . .
O3D O 0.50798(5) 0.45669(5) 0.65904(3) 0.0170(3) Uani 1 1 d . . . . .
O3E O 0.52055(5) 0.39023(5) 0.65064(4) 0.0205(3) Uani 1 1 d . . . . .
C31D C 0.44713(7) 0.37721(7) 0.68476(5) 0.0165(4) Uani 1 1 d . . . . .
H31D H 0.462443 0.387779 0.706075 0.020 Uiso 1 1 calc R U . . .
H31E H 0.423450 0.385538 0.683573 0.020 Uiso 1 1 calc R U . . .
C32D C 0.42523(7) 0.32724(7) 0.68373(5) 0.0218(5) Uani 1 1 d . . . . .
F3D F 0.40849(5) 0.31028(4) 0.65396(3) 0.0326(3) Uani 1 1 d . . . . .
F3E F 0.45299(5) 0.31194(5) 0.69173(4) 0.0327(3) Uani 1 1 d . . . . .
F3F F 0.39036(5) 0.30771(5) 0.70449(4) 0.0315(3) Uani 1 1 d . . . . .
Co1G Co 0.666667 0.333333 0.70986(2) 0.01195(10) Uani 1 3 d S T P . .
N1G N 0.68780(6) 0.38773(6) 0.74538(4) 0.0145(3) Uani 1 1 d . . . . .
C2G C 0.64491(7) 0.38067(7) 0.75945(5) 0.0163(4) Uani 1 1 d . . . . .
H2G H 0.628718 0.388049 0.742811 0.020 Uiso 1 1 calc R U . . .
H2H H 0.651480 0.401202 0.778202 0.020 Uiso 1 1 calc R U . . .
C3G C 0.61513(7) 0.33242(7) 0.77075(5) 0.0165(4) Uani 1 1 d . . . . .
H3G H 0.627489 0.327413 0.791127 0.020 Uiso 1 1 calc R U . . .
H3H H 0.584647 0.327162 0.775503 0.020 Uiso 1 1 calc R U . . .
C10G C 0.71104(7) 0.43132(7) 0.72789(5) 0.0160(4) Uani 1 1 d . . . . .
H10G H 0.742333 0.439253 0.722938 0.019 Uiso 1 1 calc R U . . .
H10H H 0.711873 0.455267 0.741813 0.019 Uiso 1 1 calc R U . . .
P1G P 0.68095(2) 0.42689(2) 0.68986(2) 0.01446(11) Uani 1 1 d . . . . .
O1G O 0.66043(5) 0.37827(5) 0.67919(3) 0.0175(3) Uani 1 1 d . . . . .
O1H O 0.64905(5) 0.44421(5) 0.69390(4) 0.0226(3) Uani 1 1 d . . . . .
C11G C 0.72444(8) 0.46018(7) 0.66018(5) 0.0216(5) Uani 1 1 d . . . . .
H11G H 0.747586 0.451110 0.660979 0.026 Uiso 1 1 calc R U . . .
H11H H 0.710911 0.452903 0.638106 0.026 Uiso 1 1 calc R U . . .
C12G C 0.74684(8) 0.50958(8) 0.66488(6) 0.0265(5) Uani 1 1 d . . . . .
F1G F 0.75894(6) 0.52192(5) 0.69621(3) 0.0395(4) Uani 1 1 d . . . . .
F1H F 0.72111(5) 0.52692(5) 0.65605(4) 0.0408(4) Uani 1 1 d . . . . .
F1I F 0.78487(5) 0.53169(5) 0.64741(4) 0.0382(4) Uani 1 1 d . . . . .
Co1J Co 0.666667 0.333333 0.45561(2) 0.01238(10) Uani 1 3 d S T P . .
N1J N 0.63493(6) 0.35600(7) 0.42057(4) 0.0214(4) Uani 1 1 d . . . . .
C2J C 0.59895(10) 0.31274(11) 0.40531(7) 0.0430(7) Uani 1 1 d . . . . .
H2J H 0.573871 0.297416 0.421004 0.052 Uiso 1 1 calc R U . . .
H2K H 0.587103 0.320162 0.385699 0.052 Uiso 1 1 calc R U . . .
C3J C 0.61456(11) 0.28158(9) 0.39586(7) 0.0435(8) Uani 1 1 d . . . . .
H3J H 0.588232 0.251307 0.392467 0.052 Uiso 1 1 calc R U . . .
H3K H 0.631003 0.291591 0.374904 0.052 Uiso 1 1 calc R U . . .
C10J C 0.61409(7) 0.37810(7) 0.43870(5) 0.0189(4) Uani 1 1 d . . . . .
H10J H 0.592273 0.380862 0.424535 0.023 Uiso 1 1 calc R U . . .
H10K H 0.637461 0.408629 0.445440 0.023 Uiso 1 1 calc R U . . .
P1J P 0.58548(2) 0.34447(2) 0.47477(2) 0.01946(12) Uani 1 1 d . . . . .
O1J O 0.61189(5) 0.32184(5) 0.48495(3) 0.0196(3) Uani 1 1 d . . . . .
O1K O 0.53665(6) 0.31434(7) 0.46820(5) 0.0410(5) Uani 1 1 d . . . . .
C11J C 0.59412(9) 0.38430(9) 0.50695(6) 0.0314(6) Uani 1 1 d . . . . .
H11J H 0.584318 0.367778 0.527881 0.038 Uiso 1 1 calc R U . . .
H11K H 0.626703 0.405895 0.508708 0.038 Uiso 1 1 calc R U . . .
C12J C 0.57021(11) 0.41015(11) 0.50253(7) 0.0429(7) Uani 1 1 d . . . . .
F1J F 0.57734(7) 0.42870(7) 0.47255(4) 0.0556(5) Uani 1 1 d . . . . .
F1K F 0.52593(7) 0.38523(8) 0.50669(5) 0.0698(6) Uani 1 1 d . . . . .
F1L F 0.58437(7) 0.44418(7) 0.52344(4) 0.0614(6) Uani 1 1 d . . . . .
Co2A Co 0.50360(2) 0.50156(2) 0.74988(2) 0.01268(7) Uani 1 1 d . . . . .
O1W O 0.55660(5) 0.53474(5) 0.78278(3) 0.0224(3) Uani 1 1 d . . . . .
H1W H 0.554763 0.527140 0.801323 0.034 Uiso 1 1 d R U . . .
H1V H 0.582950 0.556237 0.778919 0.034 Uiso 1 1 d R U . . .
O2W O 0.46830(5) 0.52422(5) 0.77762(3) 0.0207(3) Uani 1 1 d . . . . .
H2W H 0.472660 0.526989 0.798330 0.031 Uiso 1 1 d R U . . .
H2V H 0.443154 0.519495 0.773537 0.031 Uiso 1 1 d R U . . .
O3W O 0.48054(5) 0.44330(5) 0.77761(3) 0.0204(3) Uani 1 1 d . . . . .
H3W H 0.475330 0.444342 0.798898 0.031 Uiso 1 1 d R U . . .
H3V H 0.486331 0.423542 0.772194 0.031 Uiso 1 1 d R U . . .
O4W O 0.52519(5) 0.55743(5) 0.71918(3) 0.0217(3) Uani 1 1 d . . . . .
H4W H 0.528293 0.554701 0.698626 0.033 Uiso 1 1 d R U . . .
H4V H 0.524495 0.581398 0.722813 0.033 Uiso 1 1 d R U . . .
O5W O 0.44608(5) 0.46701(5) 0.72093(3) 0.0190(3) Uani 1 1 d . . . . .
H5W H 0.445583 0.472044 0.699240 0.028 Uiso 1 1 d R U . . .
H5V H 0.424783 0.440741 0.726534 0.028 Uiso 1 1 d R U . . .
O6W O 0.54035(5) 0.48329(5) 0.72081(3) 0.0228(3) Uani 1 1 d . . . . .
H6W H 0.534068 0.476112 0.701369 0.034 Uiso 1 1 d R U . . .
H6V H 0.557579 0.474611 0.726664 0.034 Uiso 1 1 d R U . . .
Co2G Co 0.666667 0.333333 0.58297(2) 0.01248(10) Uani 1 3 d S T P . .
O7W O 0.63923(5) 0.36185(5) 0.61361(3) 0.0209(3) Uani 1 1 d . . . . .
H7W H 0.644912 0.366002 0.633418 0.031 Uiso 1 1 d R U . . .
H7V H 0.614506 0.365900 0.611418 0.031 Uiso 1 1 d R U . . .
O8W O 0.61053(5) 0.30398(5) 0.55217(4) 0.0231(3) Uani 1 1 d . . . . .
H8W H 0.611125 0.308576 0.532166 0.035 Uiso 1 1 d R U . . .
H8V H 0.583022 0.277882 0.554180 0.035 Uiso 1 1 d R U . . .
O9W O 0.63990(5) 0.60677(5) 0.77135(4) 0.0252(4) Uani 1 1 d . . . . .
H9W H 0.637990 0.624661 0.760243 0.038 Uiso 1 1 d R U . . .
H9V H 0.656390 0.620362 0.786546 0.038 Uiso 1 1 d R U . . .
O10W O 0.38740(6) 0.51812(6) 0.75544(4) 0.0350(4) Uani 1 1 d . . . . .
H10W H 0.367329 0.494539 0.740722 0.053 Uiso 1 1 d R U . . .
H10V H 0.373657 0.527762 0.769700 0.053 Uiso 1 1 d R U . . .
O11W O 0.49642(6) 0.37570(6) 0.75822(4) 0.0336(4) Uani 1 1 d . . . . .
H11W H 0.519122 0.376085 0.748663 0.050 Uiso 1 1 d R U . . .
H11V H 0.484026 0.347885 0.767466 0.050 Uiso 1 1 d R U . . .
O12W O 0.52750(7) 0.63703(6) 0.73443(5) 0.0450(5) Uani 1 1 d . . . . .
H12W H 0.531877 0.656611 0.723042 0.067 Uiso 1 1 d R U . . .
H12V H 0.503079 0.627514 0.738745 0.067 Uiso 1 1 d R U . . .
O13W O 0.37549(5) 0.38457(5) 0.74001(4) 0.0240(3) Uani 1 1 d . . . . .
H13W H 0.376594 0.363932 0.753004 0.036 Uiso 1 1 d R U . . .
H13V H 0.350396 0.367233 0.728598 0.036 Uiso 1 1 d R U . . .
O14W O 0.60267(6) 0.46408(7) 0.74236(4) 0.0358(4) Uani 1 1 d . . . . .
H14W H 0.618274 0.455555 0.728512 0.054 Uiso 1 1 d R U . . .
H14V H 0.625271 0.493548 0.749912 0.054 Uiso 1 1 d R U . . .
O15W O 0.56507(5) 0.37051(6) 0.60330(4) 0.0268(4) Uani 1 1 d . . . . .
H15W H 0.551319 0.372377 0.618490 0.040 Uiso 1 1 d R U . . .
H15V H 0.543127 0.346477 0.590889 0.040 Uiso 1 1 d R U . . .
O16W O 0.52849(5) 0.23038(6) 0.56608(4) 0.0323(4) Uani 1 1 d . . . . .
H16W H 0.510392 0.217093 0.551184 0.049 Uiso 1 1 d R U . . .
H16V H 0.530991 0.209993 0.577285 0.049 Uiso 1 1 d R U . . .
O17W O 0.62040(7) 0.66272(6) 0.73944(4) 0.0359(4) Uani 1 1 d . . . . .
H17W H 0.628676 0.672526 0.721366 0.054 Uiso 1 1 d R U . . .
H17V H 0.588476 0.652827 0.740767 0.054 Uiso 1 1 d R U . . .
O18W O 0.32421(6) 0.45564(6) 0.70829(4) 0.0350(4) Uani 1 1 d . . . . .
H18W H 0.334120 0.465647 0.687037 0.053 Uiso 1 1 d R U . . .
H18V H 0.316117 0.425347 0.706031 0.053 Uiso 1 1 d R U . . .
O19W O 0.55589(7) 0.36617(7) 0.70396(6) 0.0536(6) Uani 1 1 d . . . . .
H19W H 0.539507 0.373603 0.689725 0.080 Uiso 1 1 d R U . . .
H19V H 0.584702 0.389003 0.696926 0.080 Uiso 1 1 d R U . . .
O20W O 0.37153(6) 0.31878(6) 0.78685(4) 0.0290(4) Uani 1 1 d . . . . .
H20W H 0.394779 0.312053 0.788539 0.044 Uiso 1 1 d R U . . .
H20V H 0.373578 0.334453 0.805739 0.044 Uiso 1 1 d R U . . .
O21W O 0.66983(6) 0.54491(7) 0.76138(4) 0.0401(5) Uani 1 1 d . . . . .
H21W H 0.676350 0.544599 0.783070 0.060 Uiso 1 1 d R U . . .
H21V H 0.659354 0.564894 0.759269 0.060 Uiso 1 1 d R U . . .
O22W O 0.50328(6) 0.29652(6) 0.57313(5) 0.0384(4) Uani 1 1 d . . . . .
H22W H 0.492265 0.294525 0.553293 0.058 Uiso 1 1 d R U . . .
H22V H 0.512757 0.275825 0.575090 0.058 Uiso 1 1 d R U . . .
O23W O 0.53803(6) 0.16492(6) 0.59281(4) 0.0342(4) Uani 1 1 d . . . . .
H23W H 0.570190 0.174709 0.591963 0.051 Uiso 1 1 d R U . . .
H23V H 0.531290 0.157709 0.613903 0.051 Uiso 1 1 d R U . . .
O24W O 0.63953(5) 0.69889(5) 0.67800(4) 0.0238(3) Uani 1 1 d . . . . .
H24W H 0.630851 0.678979 0.664130 0.036 Uiso 1 1 d R U . . .
H24V H 0.618057 0.703279 0.678630 0.036 Uiso 1 1 d R U . . .
O25W O 0.69820(5) 0.55945(5) 0.82493(4) 0.0237(3) Uani 1 1 d . . . . .
H25W H 0.677294 0.543729 0.839280 0.036 Uiso 1 1 d R U . . .
H25V H 0.702978 0.587625 0.825779 0.036 Uiso 1 1 d R U . . .
O26W O 0.46869(5) 0.27392(5) 0.51118(4) 0.0270(4) Uani 1 1 d . . . . .
H26W H 0.462347 0.245021 0.510337 0.040 Uiso 1 1 d R U . . .
H26V H 0.487347 0.286921 0.496138 0.040 Uiso 1 1 d R U . . .
O27W O 0.86926(5) 0.39061(5) 0.65505(4) 0.0247(3) Uani 1 1 d . . . . .
H27W H 0.846786 0.373583 0.667340 0.037 Uiso 1 1 d R U . . .
H27V H 0.874285 0.417283 0.659339 0.037 Uiso 1 1 d R U . . .
C1X C 0.70357(12) 0.49498(12) 0.45406(8) 0.0582(9) Uiso 1 1 d . . . . .
H1X1 H 0.718428 0.525934 0.461746 0.087 Uiso 0.546(3) 1 d R U P A 1
H1X2 H 0.676482 0.488073 0.441862 0.087 Uiso 0.546(3) 1 d R U P A 1
H1X3 H 0.723870 0.489890 0.440507 0.087 Uiso 0.546(3) 1 d R U P A 1
H1Y1 H 0.710955 0.473806 0.464440 0.087 Uiso 0.454(3) 1 d R U P A 2
H1Y2 H 0.670943 0.482386 0.454230 0.087 Uiso 0.454(3) 1 d R U P A 2
H1Y3 H 0.717977 0.523414 0.466101 0.087 Uiso 0.454(3) 1 d R U P A 2
O1X O 0.69077(11) 0.46573(11) 0.48209(8) 0.0353(6) Uiso 0.546(3) 1 d . . P A 1
H1XO H 0.696924 0.442034 0.490198 0.053 Uiso 0.546(3) 1 d R U P A 1
O1Y O 0.71942(13) 0.50345(13) 0.42120(10) 0.0353(6) Uiso 0.454(3) 1 d . . P A 2
H1YO H 0.732427 0.496498 0.410791 0.053 Uiso 0.454(3) 1 d R U P A 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'
Co Co 0.3494 0.9721 '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'
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'
P P 0.1023 0.0942 '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
O3A Co1A O1A 92.18(6) . . ?
O3A Co1A O2A 88.39(6) . . ?
O1A Co1A O2A 87.26(6) . . ?
O3A Co1A N1A 112.58(6) . . ?
O1A Co1A N1A 83.01(6) . . ?
O2A Co1A N1A 157.10(6) . . ?
O3A Co1A N4A 156.51(6) . . ?
O1A Co1A N4A 108.81(6) . . ?
O2A Co1A N4A 82.38(6) . . ?
N1A Co1A N4A 81.23(7) . . ?
O3A Co1A N7A 82.18(6) . . ?
O1A Co1A N7A 159.59(6) . . ?
O2A Co1A N7A 112.03(6) . . ?
N1A Co1A N7A 81.14(6) . . ?
N4A Co1A N7A 81.37(6) . . ?
C10A N1A C2A 110.39(16) . . ?
C10A N1A C9A 111.74(16) . . ?
C2A N1A C9A 111.25(15) . . ?
C10A N1A Co1A 107.73(12) . . ?
C2A N1A Co1A 104.30(12) . . ?
C9A N1A Co1A 111.13(12) . . ?
N1A C2A C3A 111.57(17) . . ?
N1A C2A H2A 109.3 . . ?
C3A C2A H2A 109.3 . . ?
N1A C2A H2B 109.3 . . ?
C3A C2A H2B 109.3 . . ?
H2A C2A H2B 108.0 . . ?
N4A C3A C2A 111.09(16) . . ?
N4A C3A H3A 109.4 . . ?
C2A C3A H3A 109.4 . . ?
N4A C3A H3B 109.4 . . ?
C2A C3A H3B 109.4 . . ?
H3A C3A H3B 108.0 . . ?
C20A N4A C5A 110.16(16) . . ?
C20A N4A C3A 111.45(16) . . ?
C5A N4A C3A 112.05(16) . . ?
C20A N4A Co1A 109.41(11) . . ?
C5A N4A Co1A 102.96(12) . . ?
C3A N4A Co1A 110.47(12) . . ?
N4A C5A C6A 111.58(17) . . ?
N4A C5A H5A 109.3 . . ?
C6A C5A H5A 109.3 . . ?
N4A C5A H5B 109.3 . . ?
C6A C5A H5B 109.3 . . ?
H5A C5A H5B 108.0 . . ?
N7A C6A C5A 110.55(16) . . ?
N7A C6A H6A 109.5 . . ?
C5A C6A H6A 109.5 . . ?
N7A C6A H6B 109.5 . . ?
C5A C6A H6B 109.5 . . ?
H6A C6A H6B 108.1 . . ?
C8A N7A C30A 109.51(16) . . ?
C8A N7A C6A 112.67(16) . . ?
C30A N7A C6A 111.58(16) . . ?
C8A N7A Co1A 103.34(12) . . ?
C30A N7A Co1A 109.60(12) . . ?
C6A N7A Co1A 109.82(12) . . ?
N7A C8A C9A 112.33(17) . . ?
N7A C8A H8A 109.1 . . ?
C9A C8A H8A 109.1 . . ?
N7A C8A H8B 109.1 . . ?
C9A C8A H8B 109.1 . . ?
H8A C8A H8B 107.9 . . ?
N1A C9A C8A 110.60(16) . . ?
N1A C9A H9A 109.5 . . ?
C8A C9A H9A 109.5 . . ?
N1A C9A H9B 109.5 . . ?
C8A C9A H9B 109.5 . . ?
H9A C9A H9B 108.1 . . ?
N1A C10A P1A 109.34(13) . . ?
N1A C10A H10A 109.8 . . ?
P1A C10A H10A 109.8 . . ?
N1A C10A H10B 109.8 . . ?
P1A C10A H10B 109.8 . . ?
H10A C10A H10B 108.3 . . ?
O1B P1A O1A 116.95(9) . . ?
O1B P1A C11A 111.71(9) . . ?
O1A P1A C11A 105.63(9) . . ?
O1B P1A C10A 110.72(9) . . ?
O1A P1A C10A 105.15(9) . . ?
C11A P1A C10A 105.90(10) . . ?
P1A O1A Co1A 117.79(8) . . ?
C12A C11A P1A 115.95(15) . . ?
C12A C11A H11A 108.3 . . ?
P1A C11A H11A 108.3 . . ?
C12A C11A H11B 108.3 . . ?
P1A C11A H11B 108.3 . . ?
H11A C11A H11B 107.4 . . ?
F1B C12A F1C 106.61(18) . . ?
F1B C12A F1A 106.7(2) . . ?
F1C C12A F1A 105.77(19) . . ?
F1B C12A C11A 113.3(2) . . ?
F1C C12A C11A 112.06(19) . . ?
F1A C12A C11A 111.90(18) . . ?
N4A C20A P2A 109.35(13) . . ?
N4A C20A H20A 109.8 . . ?
P2A C20A H20A 109.8 . . ?
N4A C20A H20B 109.8 . . ?
P2A C20A H20B 109.8 . . ?
H20A C20A H20B 108.3 . . ?
O2B P2A O2A 115.35(9) . . ?
O2B P2A C21A 109.91(10) . . ?
O2A P2A C21A 107.29(9) . . ?
O2B P2A C20A 112.71(10) . . ?
O2A P2A C20A 105.59(9) . . ?
C21A P2A C20A 105.36(10) . . ?
P2A O2A Co1A 118.22(8) . . ?
C22A C21A P2A 115.00(16) . . ?
C22A C21A H21A 108.5 . . ?
P2A C21A H21A 108.5 . . ?
C22A C21A H21B 108.5 . . ?
P2A C21A H21B 108.5 . . ?
H21A C21A H21B 107.5 . . ?
F2B C22A F2C 106.09(18) . . ?
F2B C22A F2A 106.5(2) . . ?
F2C C22A F2A 106.07(19) . . ?
F2B C22A C21A 113.0(2) . . ?
F2C C22A C21A 112.4(2) . . ?
F2A C22A C21A 112.20(18) . . ?
N7A C30A P3A 109.36(13) . . ?
N7A C30A H30A 109.8 . . ?
P3A C30A H30A 109.8 . . ?
N7A C30A H30B 109.8 . . ?
P3A C30A H30B 109.8 . . ?
H30A C30A H30B 108.2 . . ?
O3B P3A O3A 115.51(9) . . ?
O3B P3A C31A 110.07(9) . . ?
O3A P3A C31A 106.98(9) . . ?
O3B P3A C30A 113.21(9) . . ?
O3A P3A C30A 104.78(9) . . ?
C31A P3A C30A 105.61(10) . . ?
P3A O3A Co1A 120.06(8) . . ?
C32A C31A P3A 115.25(15) . . ?
C32A C31A H31A 108.5 . . ?
P3A C31A H31A 108.5 . . ?
C32A C31A H31B 108.5 . . ?
P3A C31A H31B 108.5 . . ?
H31A C31A H31B 107.5 . . ?
F3B C32A F3C 106.46(18) . . ?
F3B C32A F3A 106.25(19) . . ?
F3C C32A F3A 106.02(18) . . ?
F3B C32A C31A 113.12(19) . . ?
F3C C32A C31A 111.68(19) . . ?
F3A C32A C31A 112.80(18) . . ?
O3D Co1D O1D 91.60(6) . . ?
O3D Co1D O2D 88.72(6) . . ?
O1D Co1D O2D 89.20(6) . . ?
O3D Co1D N1D 112.68(6) . . ?
O1D Co1D N1D 83.04(6) . . ?
O2D Co1D N1D 157.32(6) . . ?
O3D Co1D N4D 156.94(6) . . ?
O1D Co1D N4D 109.11(6) . . ?
O2D Co1D N4D 81.75(6) . . ?
N1D Co1D N4D 80.75(6) . . ?
O3D Co1D N7D 82.21(6) . . ?
O1D Co1D N7D 159.60(6) . . ?
O2D Co1D N7D 109.97(6) . . ?
N1D Co1D N7D 81.50(6) . . ?
N4D Co1D N7D 81.42(6) . . ?
C10D N1D C2D 109.84(16) . . ?
C10D N1D C9D 111.78(16) . . ?
C2D N1D C9D 111.24(15) . . ?
C10D N1D Co1D 108.17(12) . . ?
C2D N1D Co1D 104.86(12) . . ?
C9D N1D Co1D 110.70(12) . . ?
N1D C2D C3D 111.57(17) . . ?
N1D C2D H2D 109.3 . . ?
C3D C2D H2D 109.3 . . ?
N1D C2D H2E 109.3 . . ?
C3D C2D H2E 109.3 . . ?
H2D C2D H2E 108.0 . . ?
N4D C3D C2D 110.52(16) . . ?
N4D C3D H3D 109.5 . . ?
C2D C3D H3D 109.5 . . ?
N4D C3D H3E 109.5 . . ?
C2D C3D H3E 109.5 . . ?
H3D C3D H3E 108.1 . . ?
C20D N4D C5D 110.75(16) . . ?
C20D N4D C3D 111.21(16) . . ?
C5D N4D C3D 111.96(16) . . ?
C20D N4D Co1D 108.88(12) . . ?
C5D N4D Co1D 102.71(12) . . ?
C3D N4D Co1D 110.99(12) . . ?
N4D C5D C6D 111.60(17) . . ?
N4D C5D H5D 109.3 . . ?
C6D C5D H5D 109.3 . . ?
N4D C5D H5E 109.3 . . ?
C6D C5D H5E 109.3 . . ?
H5D C5D H5E 108.0 . . ?
N7D C6D C5D 110.96(16) . . ?
N7D C6D H6D 109.4 . . ?
C5D C6D H6D 109.4 . . ?
N7D C6D H6E 109.4 . . ?
C5D C6D H6E 109.4 . . ?
H6D C6D H6E 108.0 . . ?
C30D N7D C8D 109.63(16) . . ?
C30D N7D C6D 111.55(16) . . ?
C8D N7D C6D 112.72(15) . . ?
C30D N7D Co1D 109.56(11) . . ?
C8D N7D Co1D 103.36(12) . . ?
C6D N7D Co1D 109.70(12) . . ?
N7D C8D C9D 112.34(16) . . ?
N7D C8D H8D 109.1 . . ?
C9D C8D H8D 109.1 . . ?
N7D C8D H8E 109.1 . . ?
C9D C8D H8E 109.1 . . ?
H8D C8D H8E 107.9 . . ?
N1D C9D C8D 111.23(16) . . ?
N1D C9D H9D 109.4 . . ?
C8D C9D H9D 109.4 . . ?
N1D C9D H9E 109.4 . . ?
C8D C9D H9E 109.4 . . ?
H9D C9D H9E 108.0 . . ?
N1D C10D P1D 109.05(13) . . ?
N1D C10D H10D 109.9 . . ?
P1D C10D H10D 109.9 . . ?
N1D C10D H10E 109.9 . . ?
P1D C10D H10E 109.9 . . ?
H10D C10D H10E 108.3 . . ?
O1E P1D O1D 116.48(9) . . ?
O1E P1D C11D 111.04(9) . . ?
O1D P1D C11D 106.09(9) . . ?
O1E P1D C10D 111.43(9) . . ?
O1D P1D C10D 105.32(9) . . ?
C11D P1D C10D 105.75(10) . . ?
P1D O1D Co1D 117.78(8) . . ?
C12D C11D P1D 115.48(15) . . ?
C12D C11D H11D 108.4 . . ?
P1D C11D H11D 108.4 . . ?
C12D C11D H11E 108.4 . . ?
P1D C11D H11E 108.4 . . ?
H11D C11D H11E 107.5 . . ?
F1E C12D F1F 105.97(19) . . ?
F1E C12D F1D 107.1(2) . . ?
F1F C12D F1D 105.63(19) . . ?
F1E C12D C11D 113.2(2) . . ?
F1F C12D C11D 112.0(2) . . ?
F1D C12D C11D 112.41(19) . . ?
N4D C20D P2D 109.94(14) . . ?
N4D C20D H20D 109.7 . . ?
P2D C20D H20D 109.7 . . ?
N4D C20D H20E 109.7 . . ?
P2D C20D H20E 109.7 . . ?
H20D C20D H20E 108.2 . . ?
O2E P2D O2D 116.05(9) . . ?
O2E P2D C21D 110.67(10) . . ?
O2D P2D C21D 106.30(10) . . ?
O2E P2D C20D 112.28(10) . . ?
O2D P2D C20D 105.33(9) . . ?
C21D P2D C20D 105.47(10) . . ?
P2D O2D Co1D 117.66(8) . . ?
C22E C21D P2D 115.31(16) . . ?
C22E C21D H21D 108.4 . . ?
P2D C21D H21D 108.4 . . ?
C22E C21D H21E 108.4 . . ?
P2D C21D H21E 108.4 . . ?
H21D C21D H21E 107.5 . . ?
F2E C22E F2F 106.2(2) . . ?
F2E C22E F2D 106.4(2) . . ?
F2F C22E F2D 106.0(2) . . ?
F2E C22E C21D 113.2(2) . . ?
F2F C22E C21D 112.3(2) . . ?
F2D C22E C21D 112.2(2) . . ?
N7D C30D P3D 109.25(13) . . ?
N7D C30D H30D 109.8 . . ?
P3D C30D H30D 109.8 . . ?
N7D C30D H30E 109.8 . . ?
P3D C30D H30E 109.8 . . ?
H30D C30D H30E 108.3 . . ?
O3E P3D O3D 115.26(9) . . ?
O3E P3D C31D 110.21(9) . . ?
O3D P3D C31D 107.15(9) . . ?
O3E P3D C30D 112.93(9) . . ?
O3D P3D C30D 104.54(9) . . ?
C31D P3D C30D 106.15(10) . . ?
P3D O3D Co1D 119.90(8) . . ?
C32D C31D P3D 115.15(15) . . ?
C32D C31D H31D 108.5 . . ?
P3D C31D H31D 108.5 . . ?
C32D C31D H31E 108.5 . . ?
P3D C31D H31E 108.5 . . ?
H31D C31D H31E 107.5 . . ?
F3E C32D F3F 106.37(17) . . ?
F3E C32D F3D 106.53(18) . . ?
F3F C32D F3D 105.95(18) . . ?
F3E C32D C31D 113.36(19) . . ?
F3F C32D C31D 111.58(18) . . ?
F3D C32D C31D 112.54(18) . . ?
O1G Co1G O1G 87.42(6) 3_665 2_655 ?
O1G Co1G O1G 87.42(6) 3_665 . ?
O1G Co1G O1G 87.42(6) 2_655 . ?
O1G Co1G N1G 83.13(6) 3_665 3_665 ?
O1G Co1G N1G 114.24(6) 2_655 3_665 ?
O1G Co1G N1G 155.79(6) . 3_665 ?
O1G Co1G N1G 155.79(6) 3_665 2_655 ?
O1G Co1G N1G 83.13(6) 2_655 2_655 ?
O1G Co1G N1G 114.24(6) . 2_655 ?
N1G Co1G N1G 80.57(7) 3_665 2_655 ?
O1G Co1G N1G 114.24(6) 3_665 . ?
O1G Co1G N1G 155.79(6) 2_655 . ?
O1G Co1G N1G 83.13(6) . . ?
N1G Co1G N1G 80.57(7) 3_665 . ?
N1G Co1G N1G 80.57(7) 2_655 . ?
C10G N1G C2G 109.96(16) . . ?
C10G N1G C3G 111.30(16) . 3_665 ?
C2G N1G C3G 111.81(15) . 3_665 ?
C10G N1G Co1G 108.89(12) . . ?
C2G N1G Co1G 103.89(12) . . ?
C3G N1G Co1G 110.72(12) 3_665 . ?
N1G C2G C3G 111.58(17) . . ?
N1G C2G H2G 109.3 . . ?
C3G C2G H2G 109.3 . . ?
N1G C2G H2H 109.3 . . ?
C3G C2G H2H 109.3 . . ?
H2G C2G H2H 108.0 . . ?
N1G C3G C2G 111.05(16) 2_655 . ?
N1G C3G H3G 109.4 2_655 . ?
C2G C3G H3G 109.4 . . ?
N1G C3G H3H 109.4 2_655 . ?
C2G C3G H3H 109.4 . . ?
H3G C3G H3H 108.0 . . ?
N1G C10G P1G 109.25(13) . . ?
N1G C10G H10G 109.8 . . ?
P1G C10G H10G 109.8 . . ?
N1G C10G H10H 109.8 . . ?
P1G C10G H10H 109.8 . . ?
H10G C10G H10H 108.3 . . ?
O1H P1G O1G 116.13(9) . . ?
O1H P1G C11G 111.02(10) . . ?
O1G P1G C11G 106.48(9) . . ?
O1H P1G C10G 111.62(9) . . ?
O1G P1G C10G 105.58(9) . . ?
C11G P1G C10G 105.27(10) . . ?
P1G O1G Co1G 118.65(8) . . ?
C12G C11G P1G 115.20(16) . . ?
C12G C11G H11G 108.5 . . ?
P1G C11G H11G 108.5 . . ?
C12G C11G H11H 108.5 . . ?
P1G C11G H11H 108.5 . . ?
H11G C11G H11H 107.5 . . ?
F1H C12G F1I 106.05(18) . . ?
F1H C12G F1G 106.6(2) . . ?
F1I C12G F1G 105.58(19) . . ?
F1H C12G C11G 113.2(2) . . ?
F1I C12G C11G 112.3(2) . . ?
F1G C12G C11G 112.62(18) . . ?
O1J Co1J O1J 90.47(6) 2_655 3_665 ?
O1J Co1J O1J 90.47(6) 2_655 . ?
O1J Co1J O1J 90.47(6) 3_665 . ?
O1J Co1J N1J 83.18(6) 2_655 2_655 ?
O1J Co1J N1J 160.12(7) 3_665 2_655 ?
O1J Co1J N1J 108.34(7) . 2_655 ?
O1J Co1J N1J 108.34(7) 2_655 3_665 ?
O1J Co1J N1J 83.18(6) 3_665 3_665 ?
O1J Co1J N1J 160.12(7) . 3_665 ?
N1J Co1J N1J 81.01(7) 2_655 3_665 ?
O1J Co1J N1J 160.12(7) 2_655 . ?
O1J Co1J N1J 108.34(7) 3_665 . ?
O1J Co1J N1J 83.18(6) . . ?
N1J Co1J N1J 81.01(7) 2_655 . ?
N1J Co1J N1J 81.01(7) 3_665 . ?
C3J N1J C10J 112.51(19) 3_665 . ?
C3J N1J C2J 110.9(2) 3_665 . ?
C10J N1J C2J 110.13(19) . . ?
C3J N1J Co1J 111.38(15) 3_665 . ?
C10J N1J Co1J 108.19(12) . . ?
C2J N1J Co1J 103.35(14) . . ?
C3J C2J N1J 114.1(2) . . ?
C3J C2J H2J 108.7 . . ?
N1J C2J H2J 108.7 . . ?
C3J C2J H2K 108.7 . . ?
N1J C2J H2K 108.7 . . ?
H2J C2J H2K 107.6 . . ?
N1J C3J C2J 112.2(2) 2_655 . ?
N1J C3J H3J 109.2 2_655 . ?
C2J C3J H3J 109.2 . . ?
N1J C3J H3K 109.2 2_655 . ?
C2J C3J H3K 109.2 . . ?
H3J C3J H3K 107.9 . . ?
N1J C10J P1J 109.04(14) . . ?
N1J C10J H10J 109.9 . . ?
P1J C10J H10J 109.9 . . ?
N1J C10J H10K 109.9 . . ?
P1J C10J H10K 109.9 . . ?
H10J C10J H10K 108.3 . . ?
O1K P1J O1J 116.55(11) . . ?
O1K P1J C11J 110.95(12) . . ?
O1J P1J C11J 105.83(10) . . ?
O1K P1J C10J 110.87(10) . . ?
O1J P1J C10J 105.95(9) . . ?
C11J P1J C10J 106.02(11) . . ?
P1J O1J Co1J 117.14(8) . . ?
C12J C11J P1J 115.48(19) . . ?
C12J C11J H11J 108.4 . . ?
P1J C11J H11J 108.4 . . ?
C12J C11J H11K 108.4 . . ?
P1J C11J H11K 108.4 . . ?
H11J C11J H11K 107.5 . . ?
F1L C12J F1K 106.3(2) . . ?
F1L C12J F1J 105.7(3) . . ?
F1K C12J F1J 107.4(2) . . ?
F1L C12J C11J 112.2(2) . . ?
F1K C12J C11J 113.2(3) . . ?
F1J C12J C11J 111.6(2) . . ?
O6W Co2A O2W 176.07(6) . . ?
O6W Co2A O3W 91.07(6) . . ?
O2W Co2A O3W 92.84(6) . . ?
O6W Co2A O1W 92.23(6) . . ?
O2W Co2A O1W 87.49(6) . . ?
O3W Co2A O1W 88.98(6) . . ?
O6W Co2A O5W 92.82(6) . . ?
O2W Co2A O5W 87.67(6) . . ?
O3W Co2A O5W 88.04(6) . . ?
O1W Co2A O5W 174.18(6) . . ?
O6W Co2A O4W 86.69(6) . . ?
O2W Co2A O4W 89.43(6) . . ?
O3W Co2A O4W 176.13(6) . . ?
O1W Co2A O4W 94.25(6) . . ?
O5W Co2A O4W 88.93(6) . . ?
Co2A O1W H1W 122.2 . . ?
Co2A O1W H1V 127.9 . . ?
H1W O1W H1V 109.8 . . ?
Co2A O2W H2W 118.7 . . ?
Co2A O2W H2V 125.1 . . ?
H2W O2W H2V 109.5 . . ?
Co2A O3W H3W 118.7 . . ?
Co2A O3W H3V 120.7 . . ?
H3W O3W H3V 115.4 . . ?
Co2A O4W H4W 119.6 . . ?
Co2A O4W H4V 127.9 . . ?
H4W O4W H4V 110.0 . . ?
Co2A O5W H5W 123.3 . . ?
Co2A O5W H5V 120.7 . . ?
H5W O5W H5V 111.9 . . ?
Co2A O6W H6W 122.7 . . ?
Co2A O6W H6V 127.5 . . ?
H6W O6W H6V 107.4 . . ?
O7W Co2G O7W 87.54(6) 3_665 2_655 ?
O7W Co2G O7W 87.54(6) 3_665 . ?
O7W Co2G O7W 87.54(6) 2_655 . ?
O7W Co2G O8W 91.31(6) 3_665 2_655 ?
O7W Co2G O8W 93.70(6) 2_655 2_655 ?
O7W Co2G O8W 178.28(6) . 2_655 ?
O7W Co2G O8W 93.70(6) 3_665 3_665 ?
O7W Co2G O8W 178.27(6) 2_655 3_665 ?
O7W Co2G O8W 91.32(6) . 3_665 ?
O8W Co2G O8W 87.47(6) 2_655 3_665 ?
O7W Co2G O8W 178.27(6) 3_665 . ?
O7W Co2G O8W 91.31(6) 2_655 . ?
O7W Co2G O8W 93.70(6) . . ?
O8W Co2G O8W 87.47(6) 2_655 . ?
O8W Co2G O8W 87.47(6) 3_665 . ?
Co2G O7W H7W 123.1 . . ?
Co2G O7W H7V 132.3 . . ?
H7W O7W H7V 102.8 . . ?
Co2G O8W H8W 124.9 . . ?
Co2G O8W H8V 131.4 . . ?
H8W O8W H8V 100.8 . . ?
H9W O9W H9V 107.3 . . ?
H10W O10W H10V 114.9 . . ?
H11W O11W H11V 98.5 . . ?
H12W O12W H12V 102.2 . . ?
H13W O13W H13V 100.9 . . ?
H14W O14W H14V 103.8 . . ?
H15W O15W H15V 104.1 . . ?
H16W O16W H16V 107.0 . . ?
H17W O17W H17V 107.3 . . ?
H18W O18W H18V 99.6 . . ?
H19W O19W H19V 96.2 . . ?
H20W O20W H20V 104.8 . . ?
H21W O21W H21V 106.7 . . ?
H22W O22W H22V 108.8 . . ?
H23W O23W H23V 102.7 . . ?
H24W O24W H24V 100.9 . . ?
H25W O25W H25V 106.9 . . ?
H26W O26W H26V 104.9 . . ?
H27W O27W H27V 103.8 . . ?
O1X C1X H1X1 108.4 . . ?
O1X C1X H1X2 108.5 . . ?
H1X1 C1X H1X2 110.3 . . ?
O1X C1X H1X3 109.0 . . ?
H1X1 C1X H1X3 110.4 . . ?
H1X2 C1X H1X3 110.3 . . ?
O1Y C1X H1Y1 110.3 . . ?
O1Y C1X H1Y2 109.4 . . ?
H1Y1 C1X H1Y2 109.5 . . ?
O1Y C1X H1Y3 108.7 . . ?
H1Y1 C1X H1Y3 109.5 . . ?
H1Y2 C1X H1Y3 109.5 . . ?
C1X O1X H1XO 136.1 . . ?
C1X O1Y H1YO 135.2 . . ?
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
Co1A O3A 2.0720(14) . ?
Co1A O1A 2.0811(14) . ?
Co1A O2A 2.0998(14) . ?
Co1A N1A 2.1680(17) . ?
Co1A N4A 2.1711(16) . ?
Co1A N7A 2.1892(17) . ?
N1A C10A 1.481(3) . ?
N1A C2A 1.486(3) . ?
N1A C9A 1.492(3) . ?
C2A C3A 1.518(3) . ?
C2A H2A 0.9900 . ?
C2A H2B 0.9900 . ?
C3A N4A 1.489(3) . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
N4A C20A 1.481(3) . ?
N4A C5A 1.487(3) . ?
C5A C6A 1.528(3) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A N7A 1.493(2) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
N7A C8A 1.483(3) . ?
N7A C30A 1.483(3) . ?
C8A C9A 1.530(3) . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A P1A 1.838(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
P1A O1B 1.5015(15) . ?
P1A O1A 1.5232(15) . ?
P1A C11A 1.816(2) . ?
C11A C12A 1.489(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A F1B 1.333(3) . ?
C12A F1C 1.338(3) . ?
C12A F1A 1.354(3) . ?
C20A P2A 1.840(2) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
P2A O2B 1.4953(16) . ?
P2A O2A 1.5177(15) . ?
P2A C21A 1.820(2) . ?
C21A C22A 1.492(3) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A F2B 1.337(3) . ?
C22A F2C 1.341(3) . ?
C22A F2A 1.350(3) . ?
C30A P3A 1.839(2) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
P3A O3B 1.4977(15) . ?
P3A O3A 1.5210(15) . ?
P3A C31A 1.813(2) . ?
C31A C32A 1.488(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A F3B 1.341(3) . ?
C32A F3C 1.346(2) . ?
C32A F3A 1.348(3) . ?
Co1D O3D 2.0750(14) . ?
Co1D O1D 2.0919(14) . ?
Co1D O2D 2.0978(15) . ?
Co1D N1D 2.1683(17) . ?
Co1D N4D 2.1778(17) . ?
Co1D N7D 2.1842(17) . ?
N1D C10D 1.483(3) . ?
N1D C2D 1.483(3) . ?
N1D C9D 1.494(3) . ?
C2D C3D 1.521(3) . ?
C2D H2D 0.9900 . ?
C2D H2E 0.9900 . ?
C3D N4D 1.488(3) . ?
C3D H3D 0.9900 . ?
C3D H3E 0.9900 . ?
N4D C20D 1.477(3) . ?
N4D C5D 1.484(3) . ?
C5D C6D 1.527(3) . ?
C5D H5D 0.9900 . ?
C5D H5E 0.9900 . ?
C6D N7D 1.492(2) . ?
C6D H6D 0.9900 . ?
C6D H6E 0.9900 . ?
N7D C30D 1.481(2) . ?
N7D C8D 1.490(3) . ?
C8D C9D 1.527(3) . ?
C8D H8D 0.9900 . ?
C8D H8E 0.9900 . ?
C9D H9D 0.9900 . ?
C9D H9E 0.9900 . ?
C10D P1D 1.838(2) . ?
C10D H10D 0.9900 . ?
C10D H10E 0.9900 . ?
P1D O1E 1.5021(15) . ?
P1D O1D 1.5224(15) . ?
P1D C11D 1.818(2) . ?
C11D C12D 1.491(3) . ?
C11D H11D 0.9900 . ?
C11D H11E 0.9900 . ?
C12D F1E 1.335(3) . ?
C12D F1F 1.341(3) . ?
C12D F1D 1.346(3) . ?
C20D P2D 1.843(2) . ?
C20D H20D 0.9900 . ?
C20D H20E 0.9900 . ?
P2D O2E 1.4941(16) . ?
P2D O2D 1.5224(16) . ?
P2D C21D 1.816(2) . ?
C21D C22E 1.490(3) . ?
C21D H21D 0.9900 . ?
C21D H21E 0.9900 . ?
C22E F2E 1.326(3) . ?
C22E F2F 1.336(3) . ?
C22E F2D 1.350(3) . ?
C30D P3D 1.837(2) . ?
C30D H30D 0.9900 . ?
C30D H30E 0.9900 . ?
P3D O3E 1.4969(15) . ?
P3D O3D 1.5252(15) . ?
P3D C31D 1.812(2) . ?
C31D C32D 1.493(3) . ?
C31D H31D 0.9900 . ?
C31D H31E 0.9900 . ?
C32D F3E 1.341(3) . ?
C32D F3F 1.344(2) . ?
C32D F3D 1.350(3) . ?
Co1G O1G 2.0838(14) 3_665 ?
Co1G O1G 2.0838(14) 2_655 ?
Co1G O1G 2.0838(14) . ?
Co1G N1G 2.1872(17) 3_665 ?
Co1G N1G 2.1872(17) 2_655 ?
Co1G N1G 2.1872(17) . ?
N1G C10G 1.484(3) . ?
N1G C2G 1.486(3) . ?
N1G C3G 1.489(2) 3_665 ?
C2G C3G 1.522(3) . ?
C2G H2G 0.9900 . ?
C2G H2H 0.9900 . ?
C3G H3G 0.9900 . ?
C3G H3H 0.9900 . ?
C10G P1G 1.833(2) . ?
C10G H10G 0.9900 . ?
C10G H10H 0.9900 . ?
P1G O1H 1.4961(16) . ?
P1G O1G 1.5180(15) . ?
P1G C11G 1.820(2) . ?
C11G C12G 1.486(3) . ?
C11G H11G 0.9900 . ?
C11G H11H 0.9900 . ?
C12G F1H 1.340(3) . ?
C12G F1I 1.344(3) . ?
C12G F1G 1.350(3) . ?
Co1J O1J 2.0983(14) 2_655 ?
Co1J O1J 2.0983(15) 3_665 ?
Co1J O1J 2.0983(14) . ?
Co1J N1J 2.1701(18) 2_655 ?
Co1J N1J 2.1701(18) 3_665 ?
Co1J N1J 2.1701(18) . ?
N1J C3J 1.466(3) 3_665 ?
N1J C10J 1.479(3) . ?
N1J C2J 1.514(3) . ?
C2J C3J 1.470(4) . ?
C2J H2J 0.9900 . ?
C2J H2K 0.9900 . ?
C3J H3J 0.9900 . ?
C3J H3K 0.9900 . ?
C10J P1J 1.830(2) . ?
C10J H10J 0.9900 . ?
C10J H10K 0.9900 . ?
P1J O1K 1.4916(18) . ?
P1J O1J 1.5201(16) . ?
P1J C11J 1.815(3) . ?
C11J C12J 1.493(3) . ?
C11J H11J 0.9900 . ?
C11J H11K 0.9900 . ?
C12J F1L 1.330(4) . ?
C12J F1K 1.333(4) . ?
C12J F1J 1.349(3) . ?
Co2A O6W 2.0501(15) . ?
Co2A O2W 2.0777(15) . ?
Co2A O3W 2.0840(15) . ?
Co2A O1W 2.0879(15) . ?
Co2A O5W 2.0928(14) . ?
Co2A O4W 2.0968(15) . ?
O1W H1W 0.7955 . ?
O1W H1V 0.8499 . ?
O2W H2W 0.8585 . ?
O2W H2V 0.8132 . ?
O3W H3W 0.8946 . ?
O3W H3V 0.8281 . ?
O4W H4W 0.8596 . ?
O4W H4V 0.8496 . ?
O5W H5W 0.9068 . ?
O5W H5V 0.8623 . ?
O6W H6W 0.8297 . ?
O6W H6V 0.8213 . ?
Co2G O7W 2.0859(14) 3_665 ?
Co2G O7W 2.0859(14) 2_655 ?
Co2G O7W 2.0860(14) . ?
Co2G O8W 2.0949(15) 2_655 ?
Co2G O8W 2.0949(15) 3_665 ?
Co2G O8W 2.0950(15) . ?
O7W H7W 0.8300 . ?
O7W H7V 0.9320 . ?
O8W H8W 0.8327 . ?
O8W H8V 0.9261 . ?
O9W H9W 0.7939 . ?
O9W H9V 0.8139 . ?
O10W H10W 0.9682 . ?
O10W H10V 0.9117 . ?
O11W H11W 0.8676 . ?
O11W H11V 0.9121 . ?
O12W H12W 0.7693 . ?
O12W H12V 0.7540 . ?
O13W H13W 0.9029 . ?
O13W H13V 0.8967 . ?
O14W H14W 0.9236 . ?
O14W H14V 0.9690 . ?
O15W H15W 0.8033 . ?
O15W H15V 0.9417 . ?
O16W H16W 0.8270 . ?
O16W H16V 0.8774 . ?
O17W H17W 0.8044 . ?
O17W H17V 0.9748 . ?
O18W H18W 0.9356 . ?
O18W H18V 0.9388 . ?
O19W H19W 0.9309 . ?
O19W H19V 0.9503 . ?
O20W H20W 0.9392 . ?
O20W H20V 0.9252 . ?
O21W H21W 0.9174 . ?
O21W H21V 0.9260 . ?
O22W H22W 0.8845 . ?
O22W H22V 0.9224 . ?
O23W H23W 0.9825 . ?
O23W H23V 0.8968 . ?
O24W H24W 0.8224 . ?
O24W H24V 0.8248 . ?
O25W H25W 0.8751 . ?
O25W H25V 0.8988 . ?
O26W H26W 0.9053 . ?
O26W H26V 0.8391 . ?
O27W H27W 0.8608 . ?
O27W H27V 0.8621 . ?
C1X O1Y 1.427(5) . ?
C1X O1X 1.442(5) . ?
C1X H1X1 0.9743 . ?
C1X H1X2 0.9759 . ?
C1X H1X3 0.9737 . ?
C1X H1Y1 0.9799 . ?
C1X H1Y2 0.9800 . ?
C1X H1Y3 0.9799 . ?
O1X H1XO 0.9958 . ?
O1Y H1YO 0.7389 . ?
