#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:26:09 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233992 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/94/4349447.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_4349447
loop_
_publ_author_name
'Aroua, Safwan'
'Todorova, Tanya K.'
'Hommes, Paul'
'Chamoreau, Lise-Marie'
'Reissig, Hans-Ulrich'
'Mougel, Victor'
'Fontecave, Marc'
_publ_section_title
;
 Synthesis, Characterization, and DFT Analysis of Bis-Terpyridyl-Based
 Molecular Cobalt Complexes.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5930
_journal_page_last               5940
_journal_paper_doi               10.1021/acs.inorgchem.7b00595
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'2 (C42 H50 Co N10), 4 (P F6), 2.5 (C3 H6 O),2.5 (C7 H8)'
_chemical_formula_sum            'C109 H135 Co2 F24 N20 O2.5 P4'
_chemical_formula_weight         2463.10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.201(2)
_cell_angle_beta                 104.364(2)
_cell_angle_gamma                99.178(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3893(5)
_cell_length_b                   20.5352(8)
_cell_length_c                   22.0651(7)
_cell_measurement_reflns_used    7735
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      64.49
_cell_measurement_theta_min      3.23
_cell_volume                     6177.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker apex2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi layer miror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            147320
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.554
_diffrn_reflns_theta_min         2.086
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    3.380
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate needle'
_exptl_crystal_F_000             2558
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.106
_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     1464
_refine_ls_number_reflns         22558
_refine_ls_number_restraints     218
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1644
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1989P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.3264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11848
_reflns_number_total             22558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            crystal_structures1.cif
_cod_data_source_block           C7
_cod_original_formula_sum        'C109 H135 Co2 F24 N20 O2.50 P4'
_cod_database_code               4349447
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.73949(7) 0.76423(4) 0.48196(4) 0.0500(3) Uani 1 1 d . . . . .
N1 N 0.6789(4) 0.6596(2) 0.4874(2) 0.0567(12) Uani 1 1 d . . . . .
N2 N 0.6704(3) 0.7711(2) 0.5525(2) 0.0500(11) Uani 1 1 d . . . . .
N3 N 0.7710(4) 0.8730(2) 0.5165(2) 0.0572(12) Uani 1 1 d . . . . .
N4 N 0.6238(4) 0.4752(3) 0.5514(3) 0.0676(14) Uani 1 1 d . . . . .
N5 N 0.7813(4) 1.0711(3) 0.5898(3) 0.0806(17) Uani 1 1 d . . . . .
N6 N 0.8871(4) 0.7472(3) 0.5275(2) 0.0623(13) Uani 1 1 d . . . . .
N7 N 0.8059(3) 0.7610(2) 0.4104(2) 0.0484(10) Uani 1 1 d . . . . .
N8 N 0.6217(3) 0.7717(2) 0.3970(2) 0.0518(11) Uani 1 1 d . . . . .
N9 N 1.1804(5) 0.7226(5) 0.5874(3) 0.132(4) Uani 1 1 d . . . . .
N10 N 0.4539(4) 0.8308(3) 0.2342(2) 0.0626(13) Uani 1 1 d . . . . .
C1 C 0.6887(5) 0.6030(3) 0.4560(3) 0.0591(15) Uani 1 1 d . . . . .
C2 C 0.6704(5) 0.5417(3) 0.4759(3) 0.0595(15) Uani 1 1 d . . . . .
H2 H 0.6801 0.5034 0.4525 0.071 Uiso 1 1 calc R U . . .
C3 C 0.6379(5) 0.5349(3) 0.5298(3) 0.0581(15) Uani 1 1 d . . . . .
C4 C 0.6214(4) 0.5939(3) 0.5602(3) 0.0550(14) Uani 1 1 d . . . . .
H4 H 0.5961 0.5926 0.5960 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6420(4) 0.6528(3) 0.5377(3) 0.0523(13) Uani 1 1 d . . . . .
C6 C 0.6265(4) 0.7158(3) 0.5691(3) 0.0523(13) Uani 1 1 d . . . . .
C7 C 0.5693(5) 0.7190(3) 0.6110(3) 0.0599(15) Uani 1 1 d . . . . .
H7 H 0.5374 0.6795 0.6221 0.072 Uiso 1 1 calc R U . . .
C8 C 0.5596(5) 0.7803(3) 0.6361(3) 0.0674(17) Uani 1 1 d . . . . .
H8 H 0.5205 0.7834 0.6648 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6064(5) 0.8373(3) 0.6200(3) 0.0613(15) Uani 1 1 d . . . . .
H9 H 0.5997 0.8799 0.6372 0.074 Uiso 1 1 calc R U . . .
C10 C 0.6631(4) 0.8318(3) 0.5784(3) 0.0527(13) Uani 1 1 d . . . . .
C11 C 0.7201(4) 0.8888(3) 0.5574(3) 0.0524(13) Uani 1 1 d . . . . .
C12 C 0.7208(5) 0.9531(3) 0.5831(3) 0.0624(16) Uani 1 1 d . . . . .
H12 H 0.6835 0.9608 0.6121 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7775(5) 1.0061(3) 0.5657(3) 0.0663(17) Uani 1 1 d . . . . .
C14 C 0.8289(5) 0.9906(3) 0.5231(4) 0.0708(18) Uani 1 1 d . . . . .
H14 H 0.8668 1.0255 0.5091 0.085 Uiso 1 1 calc R U . . .
C15 C 0.8262(5) 0.9256(3) 0.5006(3) 0.0679(17) Uani 1 1 d . . . . .
C16 C 0.7186(7) 0.6081(4) 0.3953(3) 0.086(2) Uani 1 1 d . . . . .
H16A H 0.6897 0.6427 0.3737 0.128 Uiso 1 1 calc R U . . .
H16B H 0.6955 0.5653 0.3679 0.128 Uiso 1 1 calc R U . . .
H16C H 0.7899 0.6197 0.4049 0.128 Uiso 1 1 calc R U . . .
C17 C 0.6471(6) 0.4175(3) 0.5216(3) 0.0739(19) Uani 1 1 d . . . . .
H17A H 0.5980 0.4014 0.4813 0.111 Uiso 1 1 calc R U . . .
H17B H 0.6477 0.3826 0.5491 0.111 Uiso 1 1 calc R U . . .
H17C H 0.7117 0.4290 0.5141 0.111 Uiso 1 1 calc R U . . .
C18 C 0.5929(6) 0.4689(3) 0.6094(3) 0.0728(19) Uani 1 1 d . . . . .
H18A H 0.6420 0.4968 0.6450 0.109 Uiso 1 1 calc R U . . .
H18B H 0.5860 0.4223 0.6171 0.109 Uiso 1 1 calc R U . . .
H18C H 0.5301 0.4832 0.6049 0.109 Uiso 1 1 calc R U . . .
C19 C 0.7336(7) 1.0861(4) 0.6392(5) 0.111(3) Uani 1 1 d . . . . .
H19A H 0.6645 1.0649 0.6250 0.167 Uiso 1 1 calc R U . . .
H19B H 0.7392 1.1345 0.6480 0.167 Uiso 1 1 calc R U . . .
H19C H 0.7652 1.0692 0.6776 0.167 Uiso 1 1 calc R U . . .
C20 C 0.8438(7) 1.1251(4) 0.5726(5) 0.113(3) Uani 1 1 d . . . . .
H20A H 0.9119 1.1267 0.5958 0.169 Uiso 1 1 calc R U . . .
H20B H 0.8244 1.1673 0.5832 0.169 Uiso 1 1 calc R U . . .
H20C H 0.8373 1.1175 0.5271 0.169 Uiso 1 1 calc R U . . .
C21 C 0.8891(7) 0.9104(4) 0.4564(5) 0.111(3) Uani 1 1 d . . . . .
H21A H 0.9317 0.8802 0.4743 0.167 Uiso 1 1 calc R U . . .
H21B H 0.9291 0.9519 0.4515 0.167 Uiso 1 1 calc R U . . .
H21C H 0.8467 0.8892 0.4150 0.167 Uiso 1 1 calc R U . . .
C22 C 0.9303(6) 0.7405(4) 0.5884(3) 0.083(2) Uani 1 1 d . . . . .
C23 C 1.0240(6) 0.7308(5) 0.6088(3) 0.102(3) Uani 1 1 d . . . . .
H23 H 1.0484 0.7239 0.6514 0.123 Uiso 1 1 calc R U . . .
C24 C 1.0854(6) 0.7308(5) 0.5675(3) 0.095(3) Uani 1 1 d . . . . .
C25 C 1.0410(5) 0.7353(4) 0.5046(3) 0.0720(18) Uani 1 1 d . . . . .
H25 H 1.0767 0.7333 0.4738 0.086 Uiso 1 1 calc R U . . .
C26 C 0.9443(5) 0.7428(3) 0.4875(3) 0.0575(15) Uani 1 1 d . . . . .
C27 C 0.8975(4) 0.7486(3) 0.4205(3) 0.0516(13) Uani 1 1 d . . . . .
C28 C 0.9421(4) 0.7426(3) 0.3720(3) 0.0609(16) Uani 1 1 d . . . . .
H28 H 1.0061 0.7330 0.3797 0.073 Uiso 1 1 calc R U . . .
C29 C 0.8915(5) 0.7510(4) 0.3126(3) 0.0674(17) Uani 1 1 d . . . . .
H29 H 0.9206 0.7471 0.2785 0.081 Uiso 1 1 calc R U . . .
C30 C 0.7991(4) 0.7648(3) 0.3020(3) 0.0619(16) Uani 1 1 d . . . . .
H30 H 0.7645 0.7712 0.2610 0.074 Uiso 1 1 calc R U . . .
C31 C 0.7571(4) 0.7694(3) 0.3519(3) 0.0510(13) Uani 1 1 d . . . . .
C32 C 0.6560(4) 0.7817(3) 0.3466(3) 0.0505(13) Uani 1 1 d . . . . .
C33 C 0.6038(4) 0.8008(3) 0.2922(3) 0.0542(14) Uani 1 1 d . . . . .
H33 H 0.6330 0.8073 0.2585 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5078(4) 0.8107(3) 0.2860(3) 0.0527(13) Uani 1 1 d . . . . .
C35 C 0.4703(4) 0.7964(3) 0.3377(3) 0.0544(14) Uani 1 1 d . . . . .
H35 H 0.4047 0.8001 0.3359 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5257(4) 0.7773(3) 0.3902(3) 0.0564(14) Uani 1 1 d . . . . .
C37 C 0.8693(6) 0.7441(6) 0.6346(3) 0.109(3) Uani 1 1 d . . . . .
H37A H 0.9055 0.7343 0.6755 0.163 Uiso 1 1 calc R U . . .
H37B H 0.8082 0.7115 0.6187 0.163 Uiso 1 1 calc R U . . .
H37C H 0.8545 0.7890 0.6396 0.163 Uiso 1 1 calc R U . . .
C38 C 1.2219(9) 0.7150(9) 0.6524(5) 0.190(7) Uani 1 1 d . . . . .
H38A H 1.2317 0.7576 0.6792 0.285 Uiso 1 1 calc R U . . .
H38B H 1.2847 0.7007 0.6566 0.285 Uiso 1 1 calc R U . . .
H38C H 1.1773 0.6814 0.6657 0.285 Uiso 1 1 calc R U . . .
C39 C 1.2430(7) 0.7259(7) 0.5438(5) 0.139(5) Uani 1 1 d . . . . .
H39A H 1.2081 0.6978 0.5038 0.208 Uiso 1 1 calc R U . . .
H39B H 1.3031 0.7101 0.5625 0.208 Uiso 1 1 calc R U . . .
H39C H 1.2594 0.7721 0.5361 0.208 Uiso 1 1 calc R U . . .
C40 C 0.4932(5) 0.8480(4) 0.1825(3) 0.0752(19) Uani 1 1 d . . . . .
H40A H 0.5500 0.8843 0.1980 0.113 Uiso 1 1 calc R U . . .
H40B H 0.4432 0.8624 0.1503 0.113 Uiso 1 1 calc R U . . .
H40C H 0.5132 0.8091 0.1640 0.113 Uiso 1 1 calc R U . . .
Co2 Co 0.81428(7) 0.25908(5) 1.03841(4) 0.0546(3) Uani 1 1 d . . . . .
N11 N 0.7471(3) 0.1511(2) 1.0229(2) 0.0533(11) Uani 1 1 d . . . . .
N12 N 0.7401(3) 0.2506(2) 1.1061(2) 0.0512(11) Uani 1 1 d . . . . .
N13 N 0.8479(4) 0.3604(3) 1.0909(2) 0.0648(13) Uani 1 1 d . . . . .
N14 N 0.6030(4) -0.0444(3) 1.0206(3) 0.0698(15) Uani 1 1 d . . . . .
N15 N 0.8418(5) 0.5469(3) 1.1851(4) 0.096(2) Uani 1 1 d . . . . .
N16 N 0.9624(4) 0.2393(3) 1.0820(2) 0.0656(14) Uani 1 1 d . . . . .
N17 N 0.8850(3) 0.2692(2) 0.9688(2) 0.0546(11) Uani 1 1 d . . . . .
N18 N 0.7034(4) 0.2866(3) 0.9577(2) 0.0597(13) Uani 1 1 d . . . . .
N19 N 1.2632(4) 0.2439(3) 1.1481(3) 0.0843(18) Uani 1 1 d . . . . .
N20 N 0.5510(4) 0.3656(3) 0.8017(3) 0.0738(16) Uani 1 1 d . . . . .
C41 C 0.3570(5) 0.8439(4) 0.2323(3) 0.0753(19) Uani 1 1 d . . . . .
H41A H 0.3154 0.8033 0.2375 0.113 Uiso 1 1 calc R U . . .
H41B H 0.3287 0.8579 0.1915 0.113 Uiso 1 1 calc R U . . .
H41C H 0.3617 0.8792 0.2664 0.113 Uiso 1 1 calc R U . . .
C42 C 0.4807(5) 0.7596(4) 0.4423(3) 0.077(2) Uani 1 1 d . . . . .
H42A H 0.5030 0.7960 0.4775 0.115 Uiso 1 1 calc R U . . .
H42B H 0.5003 0.7188 0.4568 0.115 Uiso 1 1 calc R U . . .
H42C H 0.4094 0.7523 0.4267 0.115 Uiso 1 1 calc R U . . .
C43 C 0.7523(4) 0.0997(3) 0.9810(3) 0.0578(15) Uani 1 1 d . . . . .
C44 C 0.7060(5) 0.0358(3) 0.9792(3) 0.0606(15) Uani 1 1 d . . . . .
H44 H 0.7111 0.0022 0.9482 0.073 Uiso 1 1 calc R U . . .
C45 C 0.6509(4) 0.0185(3) 1.0219(3) 0.0561(14) Uani 1 1 d . . . . .
C46 C 0.6472(5) 0.0714(3) 1.0655(3) 0.0572(14) Uani 1 1 d . . . . .
H46 H 0.6123 0.0632 1.0962 0.069 Uiso 1 1 calc R U . . .
C47 C 0.6938(4) 0.1350(3) 1.0643(2) 0.0506(13) Uani 1 1 d . . . . .
C48 C 0.6883(4) 0.1909(3) 1.1094(3) 0.0543(14) Uani 1 1 d . . . . .
C49 C 0.6313(5) 0.1844(3) 1.1526(3) 0.0597(15) Uani 1 1 d . . . . .
H49 H 0.5947 0.1423 1.1546 0.072 Uiso 1 1 calc R U . . .
C50 C 0.6290(5) 0.2404(3) 1.1922(3) 0.0669(17) Uani 1 1 d . . . . .
H50 H 0.5906 0.2369 1.2215 0.080 Uiso 1 1 calc R U . . .
C51 C 0.6837(5) 0.3016(3) 1.1886(3) 0.0637(16) Uani 1 1 d . . . . .
H51 H 0.6836 0.3404 1.2155 0.076 Uiso 1 1 calc R U . . .
C52 C 0.7390(4) 0.3046(3) 1.1443(3) 0.0567(14) Uani 1 1 d . . . . .
C53 C 0.7968(5) 0.3675(3) 1.1345(3) 0.0623(16) Uani 1 1 d . . . . .
C54 C 0.7937(5) 0.4281(3) 1.1677(3) 0.0646(16) Uani 1 1 d . . . . .
H54 H 0.7560 0.4288 1.1975 0.078 Uiso 1 1 calc R U . . .
C55 C 0.8454(5) 0.4870(3) 1.1572(3) 0.0721(18) Uani 1 1 d . . . . .
C56 C 0.9020(6) 0.4795(4) 1.1134(4) 0.090(2) Uani 1 1 d . . . . .
H56 H 0.9401 0.5181 1.1048 0.107 Uiso 1 1 calc R U . . .
C57 C 0.9035(6) 0.4181(4) 1.0830(4) 0.080(2) Uani 1 1 d . . . . .
C58 C 0.8119(5) 0.1136(4) 0.9353(3) 0.0730(19) Uani 1 1 d . . . . .
H58A H 0.7869 0.1467 0.9096 0.109 Uiso 1 1 calc R U . . .
H58B H 0.8074 0.0723 0.9077 0.109 Uiso 1 1 calc R U . . .
H58C H 0.8802 0.1307 0.9585 0.109 Uiso 1 1 calc R U . . .
C59 C 0.6139(6) -0.0979(3) 0.9760(3) 0.0758(19) Uani 1 1 d . . . . .
H59A H 0.6068 -0.0833 0.9343 0.114 Uiso 1 1 calc R U . . .
H59B H 0.5636 -0.1372 0.9731 0.114 Uiso 1 1 calc R U . . .
H59C H 0.6787 -0.1092 0.9907 0.114 Uiso 1 1 calc R U . . .
C60 C 0.5600(6) -0.0625(4) 1.0718(3) 0.0770(19) Uani 1 1 d . . . . .
H60A H 0.6118 -0.0668 1.1087 0.116 Uiso 1 1 calc R U . . .
H60B H 0.5140 -0.1050 1.0578 0.116 Uiso 1 1 calc R U . . .
H60C H 0.5253 -0.0279 1.0830 0.116 Uiso 1 1 calc R U . . .
C61 C 0.7938(9) 0.5526(5) 1.2357(6) 0.141(5) Uani 1 1 d . . . . .
H61A H 0.7275 0.5603 1.2184 0.211 Uiso 1 1 calc R U . . .
H61B H 0.8309 0.5900 1.2678 0.211 Uiso 1 1 calc R U . . .
H61C H 0.7907 0.5113 1.2548 0.211 Uiso 1 1 calc R U . . .
C62 C 0.8924(8) 0.6073(4) 1.1698(5) 0.120(3) Uani 1 1 d . . . . .
H62A H 0.9623 0.6136 1.1910 0.180 Uiso 1 1 calc R U . . .
H62B H 0.8662 0.6453 1.1840 0.180 Uiso 1 1 calc R U . . .
H62C H 0.8831 0.6038 1.1240 0.180 Uiso 1 1 calc R U . . .
C63 C 0.9662(7) 0.4116(4) 1.0389(5) 0.117(3) Uani 1 1 d . . . . .
H63A H 1.0029 0.3760 1.0491 0.175 Uiso 1 1 calc R U . . .
H63B H 1.0118 0.4537 1.0432 0.175 Uiso 1 1 calc R U . . .
H63C H 0.9248 0.4009 0.9954 0.175 Uiso 1 1 calc R U . . .
C64 C 1.0031(5) 0.2282(4) 1.1423(3) 0.077(2) Uani 1 1 d . . . . .
C65 C 1.1035(5) 0.2302(4) 1.1644(3) 0.081(2) Uani 1 1 d . . . . .
H65 H 1.1296 0.2241 1.2070 0.097 Uiso 1 1 calc R U . . .
C66 C 1.1654(5) 0.2407(3) 1.1268(3) 0.0665(17) Uani 1 1 d . . . . .
C67 C 1.1216(5) 0.2473(3) 1.0634(3) 0.0684(17) Uani 1 1 d . . . . .
H67 H 1.1600 0.2525 1.0342 0.082 Uiso 1 1 calc R U . . .
C68 C 1.0212(4) 0.2459(3) 1.0442(3) 0.0597(15) Uani 1 1 d . . . . .
C69 C 0.9748(4) 0.2548(3) 0.9785(3) 0.0579(15) Uani 1 1 d . . . . .
C70 C 1.0200(5) 0.2504(4) 0.9301(3) 0.0689(18) Uani 1 1 d . . . . .
H70 H 1.0842 0.2411 0.9375 0.083 Uiso 1 1 calc R U . . .
C71 C 0.9687(5) 0.2602(4) 0.8704(3) 0.0708(18) Uani 1 1 d . . . . .
H71 H 0.9968 0.2559 0.8359 0.085 Uiso 1 1 calc R U . . .
C72 C 0.8787(5) 0.2757(3) 0.8613(3) 0.0661(17) Uani 1 1 d . . . . .
H72 H 0.8441 0.2834 0.8207 0.079 Uiso 1 1 calc R U . . .
C73 C 0.8377(4) 0.2804(3) 0.9117(3) 0.0573(14) Uani 1 1 d . . . . .
C74 C 0.7391(4) 0.2966(3) 0.9074(3) 0.0543(14) Uani 1 1 d . . . . .
C75 C 0.6926(5) 0.3226(3) 0.8548(3) 0.0611(15) Uani 1 1 d . . . . .
H75 H 0.7225 0.3292 0.8214 0.073 Uiso 1 1 calc R U . . .
C76 C 0.5992(5) 0.3392(3) 0.8515(3) 0.0633(16) Uani 1 1 d . . . . .
C77 C 0.5615(5) 0.3267(4) 0.9030(3) 0.0681(17) Uani 1 1 d . . . . .
H77 H 0.4991 0.3364 0.9031 0.082 Uiso 1 1 calc R U . . .
C78 C 0.6130(5) 0.3007(3) 0.9535(3) 0.0632(16) Uani 1 1 d . . . . .
C79 C 0.9368(6) 0.2145(6) 1.1845(4) 0.113(3) Uani 1 1 d . . . . .
H79A H 0.9129 0.2550 1.1951 0.170 Uiso 1 1 calc R U . . .
H79B H 0.9730 0.2004 1.2234 0.170 Uiso 1 1 calc R U . . .
H79C H 0.8812 0.1791 1.1627 0.170 Uiso 1 1 calc R U . . .
C80 C 1.3064(6) 0.2384(5) 1.2142(4) 0.094(2) Uani 1 1 d . . . . .
H80A H 1.2949 0.2752 1.2412 0.142 Uiso 1 1 calc R U . . .
H80B H 1.3769 0.2404 1.2214 0.142 Uiso 1 1 calc R U . . .
H80C H 1.2765 0.1959 1.2244 0.142 Uiso 1 1 calc R U . . .
C81 C 1.3275(6) 0.2504(5) 1.1085(4) 0.103(3) Uani 1 1 d . . . . .
H81A H 1.3032 0.2157 1.0718 0.155 Uiso 1 1 calc R U . . .
H81B H 1.3928 0.2456 1.1322 0.155 Uiso 1 1 calc R U . . .
H81C H 1.3308 0.2943 1.0942 0.155 Uiso 1 1 calc R U . . .
C82 C 0.5945(6) 0.3802(4) 0.7496(3) 0.080(2) Uani 1 1 d . . . . .
H82A H 0.6588 0.4090 0.7666 0.120 Uiso 1 1 calc R U . . .
H82B H 0.5520 0.4027 0.7201 0.120 Uiso 1 1 calc R U . . .
H82C H 0.6017 0.3385 0.7275 0.120 Uiso 1 1 calc R U . . .
C83 C 0.4574(6) 0.3838(4) 0.7994(4) 0.089(2) Uani 1 1 d . . . . .
H83A H 0.4077 0.3434 0.7932 0.133 Uiso 1 1 calc R U . . .
H83B H 0.4398 0.4094 0.7643 0.133 Uiso 1 1 calc R U . . .
H83C H 0.4613 0.4109 0.8392 0.133 Uiso 1 1 calc R U . . .
C84 C 0.5691(5) 0.2892(5) 1.0069(3) 0.093(3) Uani 1 1 d . . . . .
H84A H 0.5701 0.2434 1.0160 0.139 Uiso 1 1 calc R U . . .
H84B H 0.5015 0.2962 0.9956 0.139 Uiso 1 1 calc R U . . .
H84C H 0.6069 0.3204 1.0445 0.139 Uiso 1 1 calc R U . . .
P1 P 0.54703(14) 0.41266(9) 0.28507(8) 0.0667(5) Uani 1 1 d . . . . .
F1 F 0.5515(3) 0.33535(19) 0.2842(2) 0.0826(11) Uani 1 1 d . . . . .
F2 F 0.5450(4) 0.4898(2) 0.2887(3) 0.1201(19) Uani 1 1 d . . . . .
F3 F 0.4340(3) 0.3957(2) 0.2835(2) 0.1006(14) Uani 1 1 d . . . . .
F4 F 0.5726(4) 0.4205(2) 0.35927(19) 0.0962(13) Uani 1 1 d . . . . .
F5 F 0.6606(3) 0.4281(2) 0.2892(3) 0.1060(15) Uani 1 1 d . . . . .
F6 F 0.5231(5) 0.4030(3) 0.2116(2) 0.131(2) Uani 1 1 d . . . . .
P2 P 0.83280(13) 0.32936(10) 0.67818(8) 0.0687(5) Uani 1 1 d . . . . .
F7 F 0.9055(4) 0.2843(3) 0.7095(2) 0.1212(19) Uani 1 1 d . . . . .
F8 F 0.7574(7) 0.3702(5) 0.6481(3) 0.205(4) Uani 1 1 d . . . . .
F9 F 0.8499(4) 0.3712(3) 0.7452(2) 0.1240(18) Uani 1 1 d . . . . .
F10 F 0.7531(4) 0.2831(4) 0.6980(4) 0.171(3) Uani 1 1 d . . . . .
F11 F 0.8205(5) 0.2878(4) 0.6133(2) 0.158(3) Uani 1 1 d . . . . .
F12 F 0.9225(6) 0.3733(4) 0.6661(5) 0.207(4) Uani 1 1 d . . . . .
P3 P 0.55455(18) 0.94973(11) 0.77446(10) 0.0864(6) Uani 1 1 d . . . . .
F13 F 0.5958(9) 0.8985(4) 0.8133(5) 0.233(5) Uani 1 1 d . . . . .
F14 F 0.5083(6) 1.0013(4) 0.7355(3) 0.185(3) Uani 1 1 d . . . . .
F15 F 0.4833(6) 0.9548(3) 0.8166(4) 0.178(3) Uani 1 1 d . . . . .
F16 F 0.6297(5) 1.0093(3) 0.8201(2) 0.131(2) Uani 1 1 d . . . . .
F17 F 0.6235(6) 0.9482(5) 0.7322(4) 0.217(5) Uani 1 1 d . . . . .
F18 F 0.4808(5) 0.8907(3) 0.7286(4) 0.168(3) Uani 1 1 d . . . . .
P4 P 0.26375(15) 0.21670(12) 0.88380(9) 0.0835(6) Uani 1 1 d . . . . .
F19 F 0.2667(4) 0.1615(3) 0.8309(3) 0.1215(18) Uani 1 1 d . . . . .
F20 F 0.2597(5) 0.2725(4) 0.9358(3) 0.145(2) Uani 1 1 d . . . . .
F21 F 0.3669(4) 0.2069(3) 0.9259(3) 0.133(2) Uani 1 1 d . . . . .
F22 F 0.2081(4) 0.1662(4) 0.9166(3) 0.145(2) Uani 1 1 d . . . . .
F23 F 0.1641(3) 0.2293(3) 0.8409(2) 0.0946(14) Uani 1 1 d . . . . .
F24 F 0.3188(4) 0.2686(3) 0.8508(2) 0.1226(19) Uani 1 1 d . . . . .
C201 C 0.0257(13) 0.0555(8) 1.0473(9) 0.182(6) Uani 1 1 d D U . . .
H201 H 0.0463 0.0945 1.0774 0.218 Uiso 1 1 calc R U . . .
C202 C 0.0443(12) -0.0061(9) 0.9453(9) 0.174(5) Uani 1 1 d D U . . .
C203 C 0.0703(11) 0.0505(8) 0.9946(8) 0.177(5) Uani 1 1 d D U . . .
H203 H 0.1193 0.0866 0.9926 0.212 Uiso 1 1 calc R U . . .
C204 C 0.1010(17) -0.0031(16) 0.8940(12) 0.186(10) Uani 0.5 1 d D U P . .
H20D H 0.1086 -0.0481 0.8799 0.279 Uiso 0.5 1 calc R U P . .
H20E H 0.1656 0.0252 0.9117 0.279 Uiso 0.5 1 calc R U P . .
H20F H 0.0646 0.0154 0.8581 0.279 Uiso 0.5 1 calc R U P . .
O300 O 0.7334(18) 0.4867(15) 0.9625(14) 0.451(14) Uani 1 1 d D U . . .
C301 C 0.758(3) 0.5141(19) 0.915(2) 0.390(15) Uani 1 1 d D U . . .
C302 C 0.8147(15) 0.4824(10) 0.8749(12) 0.328(12) Uani 1 1 d D U . . .
H30A H 0.8252 0.5104 0.8427 0.493 Uiso 1 1 calc R U . . .
H30B H 0.8780 0.4778 0.9019 0.493 Uiso 1 1 calc R U . . .
H30C H 0.7777 0.4383 0.8544 0.493 Uiso 1 1 calc R U . . .
C303 C 0.703(2) 0.5528(12) 0.8702(12) 0.356(13) Uani 1 1 d D U . . .
H30D H 0.7400 0.5663 0.8402 0.534 Uiso 1 1 calc R U . . .
H30E H 0.6397 0.5254 0.8472 0.534 Uiso 1 1 calc R U . . .
H30F H 0.6927 0.5926 0.8939 0.534 Uiso 1 1 calc R U . . .
C104 C 0.9580(15) -0.0606(11) 0.6789(8) 0.329(12) Uani 1 1 d G U . . .
H104 H 0.9694 -0.0948 0.6512 0.395 Uiso 1 1 calc R U . . .
C103 C 0.8929(13) -0.0758(8) 0.7151(9) 0.320(11) Uani 1 1 d G U . . .
H103 H 0.8599 -0.1203 0.7121 0.384 Uiso 1 1 calc R U . . .
C102 C 0.8762(9) -0.0257(10) 0.7556(7) 0.301(10) Uani 1 1 d DG U . . .
H102 H 0.8318 -0.0361 0.7803 0.362 Uiso 1 1 calc R U . . .
C101 C 0.9245(13) 0.0395(9) 0.7599(8) 0.45(2) Uani 1 1 d G U . . .
C106 C 0.9895(11) 0.0547(9) 0.7238(9) 0.330(11) Uani 1 1 d DG U . . .
H106 H 1.0226 0.0992 0.7267 0.396 Uiso 1 1 calc R U . . .
C105 C 1.0063(11) 0.0046(13) 0.6832(7) 0.340(12) Uani 1 1 d G U . . .
H105 H 1.0507 0.0150 0.6585 0.408 Uiso 1 1 calc R U . . .
C107 C 0.911(2) 0.0903(17) 0.8047(15) 0.434(17) Uani 1 1 d D U . . .
H10A H 0.8418 0.0837 0.8047 0.650 Uiso 1 1 calc R U . . .
H10B H 0.9302 0.1343 0.7928 0.650 Uiso 1 1 calc R U . . .
H10C H 0.9508 0.0875 0.8470 0.650 Uiso 1 1 calc R U . . .
O401 O 1.0030(12) 0.6274(7) 0.7248(6) 0.264(7) Uani 1 1 d . U . . .
C402 C 0.928(3) 0.5809(18) 0.7055(12) 0.354(14) Uani 1 1 d D U . . .
C401 C 0.882(2) 0.5756(13) 0.7569(13) 0.348(14) Uani 1 1 d D U . . .
H40D H 0.8692 0.5289 0.7639 0.522 Uiso 1 1 calc R U . . .
H40E H 0.8202 0.5917 0.7462 0.522 Uiso 1 1 calc R U . . .
H40F H 0.9256 0.6024 0.7955 0.522 Uiso 1 1 calc R U . . .
C403 C 0.8921(15) 0.5596(11) 0.6396(10) 0.274(9) Uani 1 1 d D U . . .
H40G H 0.8976 0.5982 0.6168 0.412 Uiso 1 1 calc R U . . .
H40H H 0.8235 0.5376 0.6298 0.412 Uiso 1 1 calc R U . . .
H40I H 0.9306 0.5282 0.6268 0.412 Uiso 1 1 calc R U . . .
O501 O 0.8303(18) 1.0656(13) 0.3795(12) 0.228(10) Uani 0.5 1 d D U P . .
C501 C 0.7806(18) 1.0571(14) 0.3271(12) 0.169(9) Uani 0.5 1 d D U P . .
C502 C 0.738(2) 0.9866(13) 0.2996(16) 0.207(11) Uani 0.5 1 d D U P . .
H50A H 0.7261 0.9608 0.3332 0.310 Uiso 0.5 1 calc R U P . .
H50B H 0.7828 0.9678 0.2795 0.310 Uiso 0.5 1 calc R U P . .
H50C H 0.6754 0.9847 0.2681 0.310 Uiso 0.5 1 calc R U P . .
C503 C 0.7902(18) 1.0916(14) 0.2728(14) 0.184(10) Uani 0.5 1 d D U P . .
H50D H 0.7676 1.1340 0.2764 0.276 Uiso 0.5 1 calc R U P . .
H50E H 0.7506 1.0637 0.2336 0.276 Uiso 0.5 1 calc R U P . .
H50F H 0.8588 1.1001 0.2720 0.276 Uiso 0.5 1 calc R U P . .
C601 C 0.4152(15) 0.9525(10) 0.5699(9) 0.111(6) Uiso 0.5 1 d D . P A 1
C604 C 0.471(2) 0.9744(11) 0.5296(13) 0.204(14) Uiso 0.5 1 d D . P A 1
C605 C 0.4994(17) 0.9481(10) 0.4696(10) 0.138(8) Uiso 0.5 1 d D . P A 1
C602 C 0.450(3) 0.9184(16) 0.5179(13) 0.210(14) Uiso 0.5 1 d D . P B 2
C603 C 0.4404(19) 1.0283(11) 0.5776(12) 0.158(9) Uiso 0.5 1 d D . P C 2
C801 C 0.955(2) 0.4499(14) 0.5200(14) 0.162(10) Uiso 0.5 1 d D . P D 2
C803 C 1.039(2) 0.4732(17) 0.5691(15) 0.192(12) Uiso 0.5 1 d D . P D 2
C802 C 0.939(5) 0.471(3) 0.461(2) 0.48(5) Uiso 0.5 1 d D . P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N7 Co1 N2 177.44(17) . .
N7 Co1 N6 76.00(18) . .
N2 Co1 N6 105.84(18) . .
N7 Co1 N1 105.96(17) . .
N2 Co1 N1 75.96(18) . .
N6 Co1 N1 89.4(2) . .
N7 Co1 N8 76.21(17) . .
N2 Co1 N8 102.07(17) . .
N6 Co1 N8 151.89(18) . .
N1 Co1 N8 94.18(18) . .
N7 Co1 N3 101.83(18) . .
N2 Co1 N3 76.32(18) . .
N6 Co1 N3 95.6(2) . .
N1 Co1 N3 152.15(17) . .
N8 Co1 N3 94.14(18) . .
C1 N1 C5 116.0(5) . .
C1 N1 Co1 129.8(4) . .
C5 N1 Co1 113.0(4) . .
C6 N2 C10 120.6(5) . .
C6 N2 Co1 119.8(4) . .
C10 N2 Co1 119.4(4) . .
C11 N3 C15 115.4(5) . .
C11 N3 Co1 112.5(4) . .
C15 N3 Co1 131.9(4) . .
C3 N4 C17 121.2(5) . .
C3 N4 C18 121.2(5) . .
C17 N4 C18 117.4(5) . .
C13 N5 C20 120.1(6) . .
C13 N5 C19 120.7(6) . .
C20 N5 C19 118.7(6) . .
C26 N6 C22 114.8(5) . .
C26 N6 Co1 113.9(4) . .
C22 N6 Co1 131.4(4) . .
C31 N7 C27 119.4(5) . .
C31 N7 Co1 119.9(4) . .
C27 N7 Co1 120.7(4) . .
C32 N8 C36 115.8(5) . .
C32 N8 Co1 112.3(4) . .
C36 N8 Co1 131.1(4) . .
C24 N9 C38 120.3(7) . .
C24 N9 C39 120.3(7) . .
C38 N9 C39 119.3(7) . .
C34 N10 C40 122.3(5) . .
C34 N10 C41 120.3(5) . .
C40 N10 C41 117.0(5) . .
N1 C1 C2 123.0(5) . .
N1 C1 C16 117.2(5) . .
C2 C1 C16 119.7(5) . .
C1 C2 C3 121.1(5) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
N4 C3 C2 121.5(5) . .
N4 C3 C4 122.8(5) . .
C2 C3 C4 115.7(5) . .
C5 C4 C3 119.6(5) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 124.4(5) . .
N1 C5 C6 114.8(5) . .
C4 C5 C6 120.8(5) . .
N2 C6 C7 121.0(5) . .
N2 C6 C5 114.7(5) . .
C7 C6 C5 124.3(5) . .
C8 C7 C6 118.7(6) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C9 120.3(6) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 119.1(6) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N2 C10 C9 120.3(5) . .
N2 C10 C11 114.2(5) . .
C9 C10 C11 125.5(5) . .
N3 C11 C12 124.7(6) . .
N3 C11 C10 116.5(5) . .
C12 C11 C10 118.8(5) . .
C11 C12 C13 118.8(6) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N5 C13 C14 121.5(6) . .
N5 C13 C12 121.5(6) . .
C14 C13 C12 117.0(6) . .
C15 C14 C13 121.0(6) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
N3 C15 C14 123.1(6) . .
N3 C15 C21 117.6(6) . .
C14 C15 C21 119.3(6) . .
C1 C16 H16A 109.5 . .
C1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N4 C17 H17A 109.5 . .
N4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C18 H18A 109.5 . .
N4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N5 C19 H19A 109.5 . .
N5 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N5 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N5 C20 H20A 109.5 . .
N5 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N5 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C15 C21 H21A 109.5 . .
C15 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C15 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N6 C22 C23 123.7(7) . .
N6 C22 C37 116.9(6) . .
C23 C22 C37 119.5(6) . .
C22 C23 C24 121.1(7) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
N9 C24 C25 122.2(7) . .
N9 C24 C23 122.1(7) . .
C25 C24 C23 115.6(7) . .
C26 C25 C24 119.3(7) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
N6 C26 C25 125.3(5) . .
N6 C26 C27 115.4(5) . .
C25 C26 C27 119.2(5) . .
N7 C27 C28 121.8(5) . .
N7 C27 C26 113.9(5) . .
C28 C27 C26 124.2(5) . .
C29 C28 C27 118.2(5) . .
C29 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
C30 C29 C28 120.5(6) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 119.1(6) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
N7 C31 C30 121.0(5) . .
N7 C31 C32 114.2(5) . .
C30 C31 C32 124.8(5) . .
N8 C32 C33 124.3(5) . .
N8 C32 C31 115.7(5) . .
C33 C32 C31 120.0(5) . .
C32 C33 C34 120.6(5) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
N10 C34 C33 123.0(5) . .
N10 C34 C35 122.2(5) . .
C33 C34 C35 114.8(5) . .
C36 C35 C34 121.7(5) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C35 C36 N8 122.6(5) . .
C35 C36 C42 119.4(5) . .
N8 C36 C42 117.9(5) . .
C22 C37 H37A 109.5 . .
C22 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C22 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N9 C38 H38A 109.5 . .
N9 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N9 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N9 C39 H39A 109.5 . .
N9 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N9 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N10 C40 H40A 109.5 . .
N10 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N10 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N12 Co2 N17 178.04(19) . .
N12 Co2 N13 76.11(19) . .
N17 Co2 N13 103.4(2) . .
N12 Co2 N16 105.83(19) . .
N17 Co2 N16 76.07(19) . .
N13 Co2 N16 92.9(2) . .
N12 Co2 N11 76.46(18) . .
N17 Co2 N11 104.04(18) . .
N13 Co2 N11 152.48(18) . .
N16 Co2 N11 92.4(2) . .
N12 Co2 N18 102.39(18) . .
N17 Co2 N18 75.69(18) . .
N13 Co2 N18 92.6(2) . .
N16 Co2 N18 151.74(19) . .
N11 Co2 N18 95.46(19) . .
C47 N11 C43 115.9(5) . .
C47 N11 Co2 112.6(4) . .
C43 N11 Co2 131.5(4) . .
C52 N12 C48 120.5(5) . .
C52 N12 Co2 119.9(4) . .
C48 N12 Co2 119.4(4) . .
C53 N13 C57 115.1(6) . .
C53 N13 Co2 113.5(4) . .
C57 N13 Co2 131.1(5) . .
C45 N14 C59 119.2(5) . .
C45 N14 C60 121.0(5) . .
C59 N14 C60 118.2(5) . .
C55 N15 C62 121.1(7) . .
C55 N15 C61 120.5(7) . .
C62 N15 C61 118.2(7) . .
C68 N16 C64 116.7(5) . .
C68 N16 Co2 113.0(4) . .
C64 N16 Co2 130.0(4) . .
C73 N17 C69 120.0(5) . .
C73 N17 Co2 120.5(4) . .
C69 N17 Co2 118.8(4) . .
C74 N18 C78 115.9(5) . .
C74 N18 Co2 112.3(4) . .
C78 N18 Co2 131.5(4) . .
C66 N19 C81 123.3(6) . .
C66 N19 C80 119.8(7) . .
C81 N19 C80 116.9(6) . .
C76 N20 C83 121.2(6) . .
C76 N20 C82 121.1(5) . .
C83 N20 C82 117.6(5) . .
N10 C41 H41A 109.5 . .
N10 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
N10 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C36 C42 H42A 109.5 . .
C36 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C36 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N11 C43 C44 122.9(5) . .
N11 C43 C58 118.7(6) . .
C44 C43 C58 118.3(6) . .
C43 C44 C45 121.7(6) . .
C43 C44 H44 119.2 . .
C45 C44 H44 119.2 . .
N14 C45 C46 122.0(5) . .
N14 C45 C44 122.9(5) . .
C46 C45 C44 115.0(6) . .
C47 C46 C45 120.7(5) . .
C47 C46 H46 119.7 . .
C45 C46 H46 119.7 . .
N11 C47 C46 123.8(5) . .
N11 C47 C48 115.6(5) . .
C46 C47 C48 120.6(5) . .
N12 C48 C49 120.7(5) . .
N12 C48 C47 115.8(5) . .
C49 C48 C47 123.5(5) . .
C50 C49 C48 119.3(6) . .
C50 C49 H49 120.4 . .
C48 C49 H49 120.4 . .
C49 C50 C51 119.3(6) . .
C49 C50 H50 120.3 . .
C51 C50 H50 120.3 . .
C50 C51 C52 118.5(6) . .
C50 C51 H51 120.7 . .
C52 C51 H51 120.7 . .
N12 C52 C51 121.7(6) . .
N12 C52 C53 115.1(5) . .
C51 C52 C53 123.2(6) . .
N13 C53 C54 125.1(6) . .
N13 C53 C52 114.9(6) . .
C54 C53 C52 120.0(6) . .
C55 C54 C53 120.0(6) . .
C55 C54 H54 120.0 . .
C53 C54 H54 120.0 . .
N15 C55 C54 123.1(7) . .
N15 C55 C56 121.9(7) . .
C54 C55 C56 114.9(6) . .
C57 C56 C55 122.2(7) . .
C57 C56 H56 118.9 . .
C55 C56 H56 118.9 . .
N13 C57 C56 122.5(7) . .
N13 C57 C63 116.6(6) . .
C56 C57 C63 120.9(7) . .
C43 C58 H58A 109.5 . .
C43 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C43 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N14 C59 H59A 109.5 . .
N14 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N14 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N14 C60 H60A 109.5 . .
N14 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N14 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N15 C61 H61A 109.5 . .
N15 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N15 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N15 C62 H62A 109.5 . .
N15 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N15 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C57 C63 H63A 109.5 . .
C57 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C57 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N16 C64 C65 121.2(6) . .
N16 C64 C79 118.1(6) . .
C65 C64 C79 120.7(6) . .
C66 C65 C64 122.2(6) . .
C66 C65 H65 118.9 . .
C64 C65 H65 118.9 . .
N19 C66 C65 122.7(6) . .
N19 C66 C67 121.2(6) . .
C65 C66 C67 116.1(6) . .
C68 C67 C66 119.1(6) . .
C68 C67 H67 120.4 . .
C66 C67 H67 120.4 . .
N16 C68 C67 124.4(6) . .
N16 C68 C69 115.8(5) . .
C67 C68 C69 119.8(6) . .
N17 C69 C70 121.5(5) . .
N17 C69 C68 115.0(5) . .
C70 C69 C68 123.5(6) . .
C69 C70 C71 117.9(6) . .
C69 C70 H70 121.1 . .
C71 C70 H70 121.1 . .
C72 C71 C70 120.2(6) . .
C72 C71 H71 119.9 . .
C70 C71 H71 119.9 . .
C71 C72 C73 119.3(6) . .
C71 C72 H72 120.4 . .
C73 C72 H72 120.4 . .
N17 C73 C72 121.0(5) . .
N17 C73 C74 114.7(5) . .
C72 C73 C74 124.3(5) . .
N18 C74 C75 124.9(5) . .
N18 C74 C73 115.9(5) . .
C75 C74 C73 119.2(5) . .
C74 C75 C76 119.0(5) . .
C74 C75 H75 120.5 . .
C76 C75 H75 120.5 . .
N20 C76 C77 122.8(6) . .
N20 C76 C75 121.5(6) . .
C77 C76 C75 115.7(5) . .
C78 C77 C76 121.4(6) . .
C78 C77 H77 119.3 . .
C76 C77 H77 119.3 . .
N18 C78 C77 123.1(6) . .
N18 C78 C84 118.2(5) . .
C77 C78 C84 118.7(6) . .
C64 C79 H79A 109.5 . .
C64 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C64 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
N19 C80 H80A 109.5 . .
N19 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N19 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N19 C81 H81A 109.5 . .
N19 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N19 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
N20 C82 H82A 109.5 . .
N20 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
N20 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
N20 C83 H83A 109.5 . .
N20 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
N20 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C78 C84 H84A 109.5 . .
C78 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C78 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
F6 P1 F4 178.3(3) . .
F6 P1 F2 92.8(3) . .
F4 P1 F2 88.8(3) . .
F6 P1 F5 89.8(3) . .
F4 P1 F5 89.6(3) . .
F2 P1 F5 89.9(3) . .
F6 P1 F1 89.3(3) . .
F4 P1 F1 89.1(2) . .
F2 P1 F1 177.8(3) . .
F5 P1 F1 89.3(2) . .
F6 P1 F3 92.2(3) . .
F4 P1 F3 88.4(3) . .
F2 P1 F3 91.3(3) . .
F5 P1 F3 177.6(3) . .
F1 P1 F3 89.4(2) . .
F8 P2 F10 90.4(5) . .
F8 P2 F12 96.5(5) . .
F10 P2 F12 172.3(5) . .
F8 P2 F11 91.3(3) . .
F10 P2 F11 96.5(5) . .
F12 P2 F11 86.9(5) . .
F8 P2 F7 176.7(5) . .
F10 P2 F7 86.4(4) . .
F12 P2 F7 86.7(4) . .
F11 P2 F7 88.5(3) . .
F8 P2 F9 90.8(3) . .
F10 P2 F9 84.6(4) . .
F12 P2 F9 91.7(5) . .
F11 P2 F9 177.6(3) . .
F7 P2 F9 89.5(3) . .
F13 P3 F17 94.2(6) . .
F13 P3 F14 177.6(6) . .
F17 P3 F14 88.0(6) . .
F13 P3 F15 88.6(5) . .
F17 P3 F15 177.0(6) . .
F14 P3 F15 89.2(5) . .
F13 P3 F18 87.9(5) . .
F17 P3 F18 89.6(4) . .
F14 P3 F18 91.1(5) . .
F15 P3 F18 91.4(4) . .
F13 P3 F16 92.2(5) . .
F17 P3 F16 89.6(4) . .
F14 P3 F16 88.8(4) . .
F15 P3 F16 89.3(4) . .
F18 P3 F16 179.3(4) . .
F22 P4 F24 179.0(4) . .
F22 P4 F19 92.8(4) . .
F24 P4 F19 87.9(3) . .
F22 P4 F20 87.7(4) . .
F24 P4 F20 91.6(4) . .
F19 P4 F20 179.0(4) . .
F22 P4 F23 91.1(3) . .
F24 P4 F23 88.3(3) . .
F19 P4 F23 89.6(3) . .
F20 P4 F23 89.5(3) . .
F22 P4 F21 91.6(3) . .
F24 P4 F21 89.0(3) . .
F19 P4 F21 90.7(3) . .
F20 P4 F21 90.2(4) . .
F23 P4 F21 177.3(3) . .
C202 C201 C203 122.3(16) 2_557 .
C202 C201 H201 118.8 2_557 .
C203 C201 H201 118.8 . .
C201 C202 C203 113.6(16) 2_557 .
C201 C202 C204 130(2) 2_557 .
C203 C202 C204 117(2) . .
C202 C203 C201 124.0(17) . .
C202 C203 H203 118.0 . .
C201 C203 H203 118.0 . .
C202 C204 H20D 109.5 . .
C202 C204 H20E 109.5 . .
H20D C204 H20E 109.5 . .
C202 C204 H20F 109.5 . .
H20D C204 H20F 109.5 . .
H20E C204 H20F 109.5 . .
O300 C301 C303 128(3) . .
O300 C301 C302 123(2) . .
C303 C301 C302 102(4) . .
C301 C302 H30A 109.5 . .
C301 C302 H30B 109.5 . .
H30A C302 H30B 109.5 . .
C301 C302 H30C 109.5 . .
H30A C302 H30C 109.5 . .
H30B C302 H30C 109.5 . .
C301 C303 H30D 109.5 . .
C301 C303 H30E 109.5 . .
H30D C303 H30E 109.5 . .
C301 C303 H30F 109.5 . .
H30D C303 H30F 109.5 . .
H30E C303 H30F 109.5 . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C101 C102 C103 120.0 . .
C101 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
C102 C101 C106 120.0 . .
C102 C101 C107 119.5(8) . .
C106 C101 C107 120.4(8) . .
C101 C106 C105 120.0 . .
C101 C106 H106 120.0 . .
C105 C106 H106 120.0 . .
C106 C105 C104 120.0 . .
C106 C105 H105 120.0 . .
C104 C105 H105 120.0 . .
C101 C107 H10A 109.5 . .
C101 C107 H10B 109.5 . .
H10A C107 H10B 109.5 . .
C101 C107 H10C 109.5 . .
H10A C107 H10C 109.5 . .
H10B C107 H10C 109.5 . .
O401 C402 C403 118(3) . .
O401 C402 C401 107(2) . .
C403 C402 C401 132(3) . .
C402 C401 H40D 109.5 . .
C402 C401 H40E 109.5 . .
H40D C401 H40E 109.5 . .
C402 C401 H40F 109.5 . .
H40D C401 H40F 109.5 . .
H40E C401 H40F 109.5 . .
C402 C403 H40G 109.5 . .
C402 C403 H40H 109.5 . .
H40G C403 H40H 109.5 . .
C402 C403 H40I 109.5 . .
H40G C403 H40I 109.5 . .
H40H C403 H40I 109.5 . .
O501 C501 C503 131(3) . .
O501 C501 C502 116(3) . .
C503 C501 C502 105(2) . .
C501 C502 H50A 109.5 . .
C501 C502 H50B 109.5 . .
H50A C502 H50B 109.5 . .
C501 C502 H50C 109.5 . .
H50A C502 H50C 109.5 . .
H50B C502 H50C 109.5 . .
C501 C503 H50D 109.5 . .
C501 C503 H50E 109.5 . .
H50D C503 H50E 109.5 . .
C501 C503 H50F 109.5 . .
H50D C503 H50F 109.5 . .
H50E C503 H50F 109.5 . .
C601 C604 C605 140(2) . .
C601 C604 C605 117.6(18) . 2_676
C605 C604 C605 101(2) . 2_676
C601 C604 C604 164(3) . 2_676
C605 C604 C604 50.9(11) . 2_676
C605 C604 C604 49.8(11) 2_676 2_676
C604 C605 C604 79(2) . 2_676
C802 C801 C803 124(3) . .
C802 C801 C802 80(3) . 2_766
C803 C801 C802 45.3(18) . 2_766
C801 C803 C802 90(4) . 2_766
C801 C802 C803 142(5) . 2_766
C801 C802 C801 100(3) . 2_766
C803 C802 C801 45.0(19) 2_766 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N7 2.040(4) .
Co1 N2 2.051(4) .
Co1 N6 2.210(5) .
Co1 N1 2.211(5) .
Co1 N8 2.229(5) .
Co1 N3 2.230(5) .
N1 C1 1.344(7) .
N1 C5 1.352(7) .
N2 C6 1.334(7) .
N2 C10 1.355(7) .
N3 C11 1.344(7) .
N3 C15 1.362(8) .
N4 C3 1.360(7) .
N4 C17 1.428(8) .
N4 C18 1.466(7) .
N5 C13 1.378(8) .
N5 C20 1.452(9) .
N5 C19 1.459(9) .
N6 C26 1.353(8) .
N6 C22 1.363(8) .
N7 C31 1.348(7) .
N7 C27 1.350(7) .
N8 C32 1.342(7) .
N8 C36 1.378(7) .
N9 C24 1.370(10) .
N9 C38 1.444(11) .
N9 C39 1.471(11) .
N10 C34 1.352(7) .
N10 C40 1.440(7) .
N10 C41 1.452(8) .
C1 C2 1.379(8) .
C1 C16 1.513(8) .
C2 C3 1.391(8) .
C2 H2 0.9500 .
C3 C4 1.413(8) .
C4 C5 1.367(8) .
C4 H4 0.9500 .
C5 C6 1.486(8) .
C6 C7 1.386(8) .
C7 C8 1.370(9) .
C7 H7 0.9500 .
C8 C9 1.376(8) .
C8 H8 0.9500 .
C9 C10 1.380(8) .
C9 H9 0.9500 .
C10 C11 1.494(8) .
C11 C12 1.386(8) .
C12 C13 1.395(9) .
C12 H12 0.9500 .
C13 C14 1.378(9) .
C14 C15 1.374(9) .
C14 H14 0.9500 .
C15 C21 1.529(9) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.364(10) .
C22 C37 1.506(10) .
C23 C24 1.417(11) .
C23 H23 0.9500 .
C24 C25 1.396(9) .
C25 C26 1.387(9) .
C25 H25 0.9500 .
C26 C27 1.490(8) .
C27 C28 1.383(8) .
C28 C29 1.374(8) .
C28 H28 0.9500 .
C29 C30 1.371(8) .
C29 H29 0.9500 .
C30 C31 1.383(8) .
C30 H30 0.9500 .
C31 C32 1.494(8) .
C32 C33 1.376(8) .
C33 C34 1.404(8) .
C33 H33 0.9500 .
C34 C35 1.412(8) .
C35 C36 1.361(8) .
C35 H35 0.9500 .
C36 C42 1.497(8) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
Co2 N12 2.044(5) .
Co2 N17 2.050(5) .
Co2 N13 2.208(5) .
Co2 N16 2.227(5) .
Co2 N11 2.231(5) .
Co2 N18 2.258(5) .
N11 C47 1.361(7) .
N11 C43 1.363(7) .
N12 C52 1.337(7) .
N12 C48 1.347(7) .
N13 C53 1.357(8) .
N13 C57 1.371(8) .
N14 C45 1.356(8) .
N14 C59 1.462(8) .
N14 C60 1.466(8) .
N15 C55 1.339(9) .
N15 C62 1.445(10) .
N15 C61 1.456(11) .
N16 C68 1.327(8) .
N16 C64 1.369(8) .
N17 C73 1.335(7) .
N17 C69 1.341(7) .
N18 C74 1.351(7) .
N18 C78 1.361(8) .
N19 C66 1.358(8) .
N19 C81 1.421(10) .
N19 C80 1.459(9) .
N20 C76 1.354(8) .
N20 C83 1.444(8) .
N20 C82 1.470(8) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.365(9) .
C43 C58 1.496(8) .
C44 C45 1.411(8) .
C44 H44 0.9500 .
C45 C46 1.401(8) .
C46 C47 1.376(8) .
C46 H46 0.9500 .
C47 C48 1.475(8) .
C48 C49 1.405(8) .
C49 C50 1.390(9) .
C49 H49 0.9500 .
C50 C51 1.392(9) .
C50 H50 0.9500 .
C51 C52 1.404(8) .
C51 H51 0.9500 .
C52 C53 1.485(9) .
C53 C54 1.398(9) .
C54 C55 1.387(9) .
C54 H54 0.9500 .
C55 C56 1.424(10) .
C56 C57 1.380(10) .
C56 H56 0.9500 .
C57 C63 1.493(10) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 C65 1.398(10) .
C64 C79 1.505(10) .
C65 C66 1.365(9) .
C65 H65 0.9500 .
C66 C67 1.413(9) .
C67 C68 1.396(9) .
C67 H67 0.9500 .
C68 C69 1.480(8) .
C69 C70 1.385(8) .
C70 C71 1.390(9) .
C70 H70 0.9500 .
C71 C72 1.354(9) .
C71 H71 0.9500 .
C72 C73 1.386(8) .
C72 H72 0.9500 .
C73 C74 1.490(8) .
C74 C75 1.386(8) .
C75 C76 1.425(9) .
C75 H75 0.9500 .
C76 C77 1.402(8) .
C77 C78 1.378(8) .
C77 H77 0.9500 .
C78 C84 1.488(8) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
P1 F6 1.559(5) .
P1 F4 1.574(4) .
P1 F2 1.584(5) .
P1 F5 1.593(5) .
P1 F1 1.598(4) .
P1 F3 1.599(5) .
P2 F8 1.533(5) .
P2 F10 1.544(6) .
P2 F12 1.547(7) .
P2 F11 1.554(5) .
P2 F7 1.579(5) .
P2 F9 1.584(5) .
P3 F13 1.518(7) .
P3 F17 1.524(6) .
P3 F14 1.552(7) .
P3 F15 1.554(6) .
P3 F18 1.567(6) .
P3 F16 1.579(6) .
P4 F22 1.549(5) .
P4 F24 1.565(5) .
P4 F19 1.566(6) .
P4 F20 1.566(6) .
P4 F23 1.583(4) .
P4 F21 1.598(5) .
C201 C202 1.36(2) 2_557
C201 C203 1.463(15) .
C201 H201 0.9500 .
C202 C201 1.36(2) 2_557
C202 C203 1.449(15) .
C202 C204 1.551(17) .
C203 H203 0.9500 .
C204 H20D 0.9800 .
C204 H20E 0.9800 .
C204 H20F 0.9800 .
O300 C301 1.34(5) .
C301 C303 1.48(3) .
C301 C302 1.50(3) .
C302 H30A 0.9800 .
C302 H30B 0.9800 .
C302 H30C 0.9800 .
C303 H30D 0.9800 .
C303 H30E 0.9800 .
C303 H30F 0.9800 .
C104 C103 1.3900 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C103 C102 1.3900 .
C103 H103 0.9500 .
C102 C101 1.3900 .
C102 H102 0.9500 .
C101 C106 1.3900 .
C101 C107 1.44(3) .
C106 C105 1.3900 .
C106 H106 0.9500 .
C105 H105 0.9500 .
C107 H10A 0.9800 .
C107 H10B 0.9800 .
C107 H10C 0.9800 .
O401 C402 1.28(3) .
C402 C403 1.418(17) .
C402 C401 1.451(18) .
C401 H40D 0.9800 .
C401 H40E 0.9800 .
C401 H40F 0.9800 .
C403 H40G 0.9800 .
C403 H40H 0.9800 .
C403 H40I 0.9800 .
O501 C501 1.180(17) .
C501 C503 1.471(18) .
C501 C502 1.490(18) .
C502 H50A 0.9800 .
C502 H50B 0.9800 .
C502 H50C 0.9800 .
C503 H50D 0.9800 .
C503 H50E 0.9800 .
C503 H50F 0.9800 .
C601 C604 1.400(18) .
C604 C605 1.554(17) .
C604 C605 1.578(18) 2_676
C604 C604 2.00(5) 2_676
C605 C604 1.578(18) 2_676
C801 C802 1.389(18) .
C801 C803 1.392(18) .
C801 C802 1.97(6) 2_766
C803 C802 1.40(2) 2_766
C802 C803 1.40(2) 2_766
C802 C801 1.97(6) 2_766
