#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001035.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_7001035
loop_
_publ_author_name
'Langley, Stuart'
'Helliwell, Madeleine'
'Sessoli, Roberta'
'Teat, Simon J.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthesis and structural and magnetic characterisation of
 cobalt(ii)--sodium phosphonate cage compounds
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3102
_journal_page_last               3110
_journal_paper_doi               10.1039/b819976k
_journal_year                    2009
_chemical_formula_sum            'C91 H82 Cl15 Co12 F3 N15 O28 P'
_chemical_formula_weight         3160.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.5620(10)
_cell_angle_beta                 100.3250(10)
_cell_angle_gamma                101.3280(10)
_cell_formula_units_Z            2
_cell_length_a                   14.7152(9)
_cell_length_b                   15.1602(9)
_cell_length_c                   27.1550(17)
_cell_measurement_reflns_used    9022
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.465
_cell_measurement_theta_min      26.366
_cell_volume                     5831.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33572
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocK
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1601
_refine_ls_number_reflns         23033
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+12.5721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                20031
_reflns_number_total             23033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b819976k.txt
_cod_data_source_block           repw61abs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001035
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.89926(3) 0.50413(2) 0.285256(13) 0.01304(8) Uani 1 1 d . . .
Co2 Co 1.11317(3) 0.57327(3) 0.385558(14) 0.01690(8) Uani 1 1 d . . .
Co3 Co 0.73524(3) 0.58259(2) 0.262697(14) 0.01399(8) Uani 1 1 d . . .
Co4 Co 1.02903(3) 0.49168(2) 0.190204(14) 0.01389(8) Uani 1 1 d . . .
Co5 Co 0.95582(3) 0.71204(2) 0.325357(13) 0.01320(8) Uani 1 1 d . . .
Co6 Co 1.12418(3) 0.69215(2) 0.268902(14) 0.01356(8) Uani 1 1 d . . .
Co7 Co 0.79228(3) 0.78551(2) 0.206418(13) 0.01282(8) Uani 1 1 d . . .
Co8 Co 1.07295(3) 0.66670(2) 0.150014(13) 0.01264(8) Uani 1 1 d . . .
Co9 Co 0.89067(3) 0.78327(2) 0.122851(13) 0.01327(8) Uani 1 1 d . . .
Co10 Co 1.01402(3) 0.85008(2) 0.244935(13) 0.01280(8) Uani 1 1 d . . .
Co11 Co 0.86931(3) 0.93041(3) 0.327438(14) 0.01701(8) Uani 1 1 d . . .
Co12 Co 1.24924(3) 0.87330(3) 0.205517(14) 0.01570(8) Uani 1 1 d . . .
Cl1 Cl 0.50686(5) 0.51909(5) 0.20938(3) 0.02450(15) Uani 1 1 d . . .
Cl2 Cl 1.16368(6) 0.47434(5) 0.51735(3) 0.02829(17) Uani 1 1 d . . .
Cl3 Cl 1.25698(6) 0.37138(6) 0.21088(3) 0.03000(17) Uani 1 1 d . . .
Cl4 Cl 1.34688(8) 0.68147(8) 0.47786(5) 0.0625(4) Uani 1 1 d . . .
Cl5 Cl 1.24424(7) 0.36883(6) 0.41230(4) 0.0397(2) Uani 1 1 d . . .
Cl6 Cl 0.60998(6) 0.56017(6) 0.38419(3) 0.03140(18) Uani 1 1 d . . .
Cl7 Cl 0.94318(5) 0.27400(5) 0.14678(3) 0.02190(15) Uani 1 1 d . . .
Cl8 Cl 0.68759(6) 0.97965(6) 0.40880(3) 0.0358(2) Uani 1 1 d . . .
Cl9 Cl 1.41298(12) 1.08652(8) 0.28384(4) 0.0802(5) Uani 1 1 d . . .
Cl10 Cl 0.83822(5) 0.77266(5) -0.00414(3) 0.02163(15) Uani 1 1 d . . .
Cl11 Cl 0.84655(7) 1.17527(5) 0.34472(3) 0.03182(18) Uani 1 1 d . . .
Cl12 Cl 1.51617(5) 0.93011(5) 0.19444(3) 0.02830(17) Uani 1 1 d . . .
Cl13 Cl 0.93390(6) 1.03596(5) 0.08348(3) 0.02440(16) Uani 1 1 d . . .
Cl14 Cl 1.35669(6) 1.06009(6) 0.12728(3) 0.03022(18) Uani 1 1 d . . .
Cl15 Cl 0.98383(8) 1.08429(7) 0.45272(3) 0.0414(2) Uani 1 1 d . . .
P1 P 0.84621(5) 0.58719(5) 0.16810(2) 0.01186(13) Uani 1 1 d . . .
O1 O 0.78531(14) 0.40872(14) 0.29104(8) 0.0191(4) Uani 1 1 d . . .
O2 O 0.98557(14) 0.48687(13) 0.35243(7) 0.0169(4) Uani 1 1 d . . .
O3 O 0.96433(14) 0.43124(13) 0.24379(7) 0.0170(4) Uani 1 1 d . . .
O4 O 1.03267(14) 0.67727(13) 0.39062(7) 0.0161(4) Uani 1 1 d . . .
O5 O 1.18360(14) 0.63310(13) 0.32945(7) 0.0184(4) Uani 1 1 d . . .
O6 O 0.69492(14) 0.69590(13) 0.23691(7) 0.0156(4) Uani 1 1 d . . .
O7 O 1.09709(14) 0.57233(13) 0.10286(7) 0.0183(4) Uani 1 1 d . . .
O8 O 0.90138(15) 0.80959(13) 0.35772(7) 0.0189(4) Uani 1 1 d . . .
O9 O 1.24910(14) 0.77815(13) 0.26269(7) 0.0175(4) Uani 1 1 d . . .
O10 O 0.70451(14) 0.81442(14) 0.14615(7) 0.0178(4) Uani 1 1 d . . .
O11 O 0.78290(14) 0.89056(13) 0.25322(7) 0.0166(4) Uani 1 1 d . . .
O12 O 1.19926(13) 0.75867(13) 0.15393(7) 0.0157(4) Uani 1 1 d . . .
O13 O 1.00146(13) 0.74047(13) 0.09917(7) 0.0145(4) Uani 1 1 d . . .
O14 O 1.13035(14) 0.92227(13) 0.22321(8) 0.0189(4) Uani 1 1 d . . .
O15 O 0.98787(14) 0.95040(13) 0.29067(7) 0.0178(4) Uani 1 1 d . . .
O16 O 0.94538(13) 0.57751(12) 0.16205(7) 0.0141(4) Uani 1 1 d . . .
O17 O 0.83360(13) 0.68481(12) 0.16263(7) 0.0132(4) Uani 1 1 d . . .
O18 O 0.82230(13) 0.55229(13) 0.21766(7) 0.0140(4) Uani 1 1 d . . .
O19 O 0.84367(13) 0.60234(13) 0.32062(7) 0.0149(4) Uani 1 1 d . . .
O22 O 1.07846(13) 0.79245(12) 0.30734(7) 0.0124(4) Uani 1 1 d . . .
O21 O 0.91286(13) 0.86600(13) 0.18421(7) 0.0140(4) Uani 1 1 d . . .
O20 O 1.13171(13) 0.59955(13) 0.21239(7) 0.0146(4) Uani 1 1 d . . .
F1 F 1.05079(11) 0.74508(10) 0.20792(6) 0.0142(3) Uani 1 1 d . . .
F2 F 1.00029(11) 0.61761(10) 0.28243(6) 0.0148(3) Uani 1 1 d . . .
F3 F 0.89730(11) 0.76004(10) 0.26076(6) 0.0149(3) Uani 1 1 d . . .
N1 N 0.65153(17) 0.45504(16) 0.25358(9) 0.0179(5) Uani 1 1 d . . .
N2 N 1.05514(18) 0.47501(16) 0.43033(9) 0.0178(5) Uani 1 1 d . . .
N3 N 1.10112(17) 0.39767(16) 0.23527(9) 0.0172(5) Uani 1 1 d . . .
N4 N 1.17749(19) 0.69091(17) 0.43436(9) 0.0219(5) Uani 1 1 d . . .
N5 N 1.22187(18) 0.51231(17) 0.36472(10) 0.0209(5) Uani 1 1 d . . .
N6 N 0.64935(17) 0.64388(16) 0.30600(9) 0.0176(5) Uani 1 1 d . . .
N7 N 1.02717(17) 0.43079(16) 0.12090(9) 0.0161(5) Uani 1 1 d . . .
N8 N 0.80012(18) 0.87865(17) 0.38564(9) 0.0189(5) Uani 1 1 d . . .
N9 N 1.32966(19) 0.91846(18) 0.27911(10) 0.0239(6) Uani 1 1 d . . .
N10 N 0.76916(17) 0.80434(16) 0.07580(9) 0.0157(5) Uani 1 1 d . . .
N11 N 0.81083(18) 1.02848(16) 0.28819(9) 0.0188(5) Uani 1 1 d . . .
N12 N 1.34952(17) 0.82587(16) 0.17088(9) 0.0176(5) Uani 1 1 d . . .
N13 N 0.98392(17) 0.88101(16) 0.08932(8) 0.0159(5) Uani 1 1 d . . .
N14 N 1.22663(17) 0.99540(16) 0.17724(9) 0.0176(5) Uani 1 1 d . . .
N15 N 0.99933(19) 1.01418(17) 0.36665(9) 0.0210(5) Uani 1 1 d . . .
C1 C 0.6979(2) 0.3885(2) 0.27106(11) 0.0210(6) Uani 1 1 d . . .
C2 C 0.6464(3) 0.2980(2) 0.26668(17) 0.0388(9) Uani 1 1 d . . .
H2 H 0.6763 0.2514 0.2800 0.047 Uiso 1 1 calc R . .
C3 C 0.5534(3) 0.2780(3) 0.2433(2) 0.0507(12) Uani 1 1 d . . .
H3 H 0.5199 0.2171 0.2397 0.061 Uiso 1 1 calc R . .
C4 C 0.5074(2) 0.3453(2) 0.22462(16) 0.0377(9) Uani 1 1 d . . .
H4 H 0.4434 0.3324 0.2079 0.045 Uiso 1 1 calc R . .
C5 C 0.5600(2) 0.4313(2) 0.23180(12) 0.0235(6) Uani 1 1 d . . .
C6 C 1.0619(2) 0.4332(2) 0.47309(11) 0.0211(6) Uani 1 1 d . . .
C7 C 0.9959(2) 0.3623(2) 0.48239(12) 0.0268(7) Uani 1 1 d . . .
H7 H 1.0042 0.3334 0.5130 0.032 Uiso 1 1 calc R . .
C8 C 0.9158(2) 0.3336(2) 0.44526(12) 0.0244(7) Uani 1 1 d . . .
H8 H 0.8677 0.2853 0.4508 0.029 Uiso 1 1 calc R . .
C9 C 0.9059(2) 0.3749(2) 0.40045(11) 0.0209(6) Uani 1 1 d . . .
H9 H 0.8510 0.3564 0.3752 0.025 Uiso 1 1 calc R . .
C10 C 0.9790(2) 0.44444(19) 0.39340(10) 0.0167(6) Uani 1 1 d . . .
C11 C 1.0281(2) 0.38238(18) 0.25971(10) 0.0159(6) Uani 1 1 d . . .
C12 C 1.0212(2) 0.3187(2) 0.29590(11) 0.0215(6) Uani 1 1 d . . .
H12 H 0.9704 0.3101 0.3137 0.026 Uiso 1 1 calc R . .
C13 C 1.0906(2) 0.2692(2) 0.30480(12) 0.0268(7) Uani 1 1 d . . .
H13 H 1.0874 0.2248 0.3288 0.032 Uiso 1 1 calc R . .
C14 C 1.1658(2) 0.2830(2) 0.27904(12) 0.0282(7) Uani 1 1 d . . .
H14 H 1.2138 0.2487 0.2846 0.034 Uiso 1 1 calc R . .
C15 C 1.1669(2) 0.3489(2) 0.24516(11) 0.0210(6) Uani 1 1 d . . .
C16 C 1.1032(2) 0.7308(2) 0.42036(10) 0.0179(6) Uani 1 1 d . . .
C17 C 1.1054(2) 0.8199(2) 0.43744(11) 0.0229(6) Uani 1 1 d . . .
H17 H 1.0536 0.8481 0.4270 0.028 Uiso 1 1 calc R . .
C18 C 1.1854(2) 0.8648(2) 0.46989(12) 0.0279(7) Uani 1 1 d . . .
H18 H 1.1885 0.9248 0.4822 0.033 Uiso 1 1 calc R . .
C19 C 1.2617(3) 0.8235(2) 0.48485(12) 0.0314(8) Uani 1 1 d . . .
H19 H 1.3166 0.8535 0.5076 0.038 Uiso 1 1 calc R . .
C20 C 1.2535(2) 0.7373(2) 0.46510(13) 0.0289(7) Uani 1 1 d . . .
C21 C 1.2412(2) 0.57633(19) 0.33240(11) 0.0185(6) Uani 1 1 d . . .
C22 C 1.3159(2) 0.5797(2) 0.30648(11) 0.0220(6) Uani 1 1 d . . .
H22 H 1.3286 0.6249 0.2837 0.026 Uiso 1 1 calc R . .
C23 C 1.3704(2) 0.5156(2) 0.31513(13) 0.0285(7) Uani 1 1 d . . .
H23 H 1.4221 0.5169 0.2985 0.034 Uiso 1 1 calc R . .
C24 C 1.3504(2) 0.4492(2) 0.34800(14) 0.0319(8) Uani 1 1 d . . .
H24 H 1.3871 0.4042 0.3541 0.038 Uiso 1 1 calc R . .
C25 C 1.2754(2) 0.4510(2) 0.37143(13) 0.0269(7) Uani 1 1 d . . .
C26 C 0.64941(19) 0.70949(19) 0.27339(10) 0.0160(6) Uani 1 1 d . . .
C27 C 0.6036(2) 0.7805(2) 0.27886(11) 0.0208(6) Uani 1 1 d . . .
H27 H 0.6048 0.8270 0.2561 0.025 Uiso 1 1 calc R . .
C28 C 0.5566(2) 0.7808(2) 0.31850(12) 0.0258(7) Uani 1 1 d . . .
H28 H 0.5241 0.8278 0.3229 0.031 Uiso 1 1 calc R . .
C29 C 0.5561(2) 0.7129(2) 0.35219(12) 0.0266(7) Uani 1 1 d . . .
H29 H 0.5237 0.7123 0.3795 0.032 Uiso 1 1 calc R . .
C30 C 0.6045(2) 0.6473(2) 0.34402(11) 0.0210(6) Uani 1 1 d . . .
C31 C 1.0643(2) 0.4891(2) 0.08842(11) 0.0177(6) Uani 1 1 d . . .
C32 C 1.0671(2) 0.4555(2) 0.03957(11) 0.0200(6) Uani 1 1 d . . .
H32 H 1.0962 0.4946 0.0176 0.024 Uiso 1 1 calc R . .
C33 C 1.0285(2) 0.3677(2) 0.02384(11) 0.0232(6) Uani 1 1 d . . .
H33 H 1.0281 0.3464 -0.0094 0.028 Uiso 1 1 calc R . .
C34 C 0.9894(2) 0.3090(2) 0.05714(12) 0.0230(6) Uani 1 1 d . . .
H34 H 0.9625 0.2475 0.0473 0.028 Uiso 1 1 calc R . .
C35 C 0.9918(2) 0.34393(19) 0.10395(11) 0.0181(6) Uani 1 1 d . . .
C36 C 0.8445(2) 0.8085(2) 0.38964(10) 0.0181(6) Uani 1 1 d . . .
C37 C 0.8288(2) 0.7445(2) 0.42523(11) 0.0215(6) Uani 1 1 d . . .
H37 H 0.8596 0.6948 0.4276 0.026 Uiso 1 1 calc R . .
C38 C 0.7676(2) 0.7558(2) 0.45649(11) 0.0271(7) Uani 1 1 d . . .
H38 H 0.7558 0.7133 0.4808 0.033 Uiso 1 1 calc R . .
C39 C 0.7225(2) 0.8289(2) 0.45298(12) 0.0278(7) Uani 1 1 d . . .
H39 H 0.6807 0.8378 0.4747 0.033 Uiso 1 1 calc R . .
C40 C 0.7415(2) 0.8875(2) 0.41659(12) 0.0235(6) Uani 1 1 d . . .
C41 C 1.3013(2) 0.8374(2) 0.29730(11) 0.0191(6) Uani 1 1 d . . .
C42 C 1.3278(2) 0.8236(2) 0.34838(12) 0.0259(7) Uani 1 1 d . . .
H42 H 1.3065 0.7672 0.3613 0.031 Uiso 1 1 calc R . .
C43 C 1.3846(3) 0.8932(3) 0.37904(13) 0.0353(8) Uani 1 1 d . . .
H43 H 1.4035 0.8848 0.4136 0.042 Uiso 1 1 calc R . .
C44 C 1.4154(3) 0.9760(3) 0.36039(14) 0.0448(10) Uani 1 1 d . . .
H44 H 1.4559 1.0245 0.3813 0.054 Uiso 1 1 calc R . .
C45 C 1.3843(3) 0.9842(2) 0.31028(13) 0.0387(9) Uani 1 1 d . . .
C46 C 0.7037(2) 0.82974(19) 0.10015(11) 0.0173(6) Uani 1 1 d . . .
C47 C 0.6353(2) 0.8748(2) 0.07392(12) 0.0227(6) Uani 1 1 d . . .
H47 H 0.5911 0.8947 0.0909 0.027 Uiso 1 1 calc R . .
C48 C 0.6330(2) 0.8894(2) 0.02418(12) 0.0249(7) Uani 1 1 d . . .
H48 H 0.5881 0.9204 0.0069 0.030 Uiso 1 1 calc R . .
C49 C 0.6969(2) 0.8586(2) -0.00120(11) 0.0238(7) Uani 1 1 d . . .
H49 H 0.6957 0.8664 -0.0359 0.029 Uiso 1 1 calc R . .
C50 C 0.7610(2) 0.81684(19) 0.02650(11) 0.0189(6) Uani 1 1 d . . .
C51 C 0.7850(2) 0.97575(19) 0.24490(11) 0.0176(6) Uani 1 1 d . . .
C52 C 0.7683(2) 1.0141(2) 0.19856(11) 0.0224(6) Uani 1 1 d . . .
H52 H 0.7489 0.9773 0.1681 0.027 Uiso 1 1 calc R . .
C53 C 0.7809(2) 1.1062(2) 0.19838(12) 0.0269(7) Uani 1 1 d . . .
H53 H 0.7718 1.1334 0.1673 0.032 Uiso 1 1 calc R . .
C54 C 0.8067(2) 1.1607(2) 0.24287(13) 0.0266(7) Uani 1 1 d . . .
H54 H 0.8154 1.2244 0.2430 0.032 Uiso 1 1 calc R . .
C55 C 0.8187(2) 1.1170(2) 0.28635(12) 0.0226(6) Uani 1 1 d . . .
C56 C 1.2847(2) 0.7516(2) 0.15057(10) 0.0171(6) Uani 1 1 d . . .
C57 C 1.3132(2) 0.6779(2) 0.12962(11) 0.0211(6) Uani 1 1 d . . .
H57 H 1.2682 0.6259 0.1150 0.025 Uiso 1 1 calc R . .
C58 C 1.4078(2) 0.6834(2) 0.13097(12) 0.0249(7) Uani 1 1 d . . .
H58 H 1.4283 0.6336 0.1178 0.030 Uiso 1 1 calc R . .
C59 C 1.4747(2) 0.7604(2) 0.15128(12) 0.0245(7) Uani 1 1 d . . .
H59 H 1.5402 0.7648 0.1520 0.029 Uiso 1 1 calc R . .
C60 C 1.4402(2) 0.8292(2) 0.17001(11) 0.0211(6) Uani 1 1 d . . .
C61 C 1.0363(2) 0.81926(18) 0.08294(10) 0.0150(5) Uani 1 1 d . . .
C62 C 1.1153(2) 0.8400(2) 0.06009(10) 0.0192(6) Uani 1 1 d . . .
H62 H 1.1519 0.7964 0.0554 0.023 Uiso 1 1 calc R . .
C63 C 1.1381(2) 0.9264(2) 0.04453(11) 0.0226(6) Uani 1 1 d . . .
H63 H 1.1911 0.9423 0.0288 0.027 Uiso 1 1 calc R . .
C64 C 1.0846(2) 0.9906(2) 0.05154(11) 0.0227(6) Uani 1 1 d . . .
H64 H 1.1004 1.0503 0.0413 0.027 Uiso 1 1 calc R . .
C65 C 1.0079(2) 0.96321(19) 0.07397(11) 0.0186(6) Uani 1 1 d . . .
C66 C 1.1505(2) 0.99519(19) 0.19928(10) 0.0173(6) Uani 1 1 d . . .
C67 C 1.1054(2) 1.0685(2) 0.19662(11) 0.0214(6) Uani 1 1 d . . .
H67 H 1.0519 1.0683 0.2118 0.026 Uiso 1 1 calc R . .
C68 C 1.1410(2) 1.1412(2) 0.17130(12) 0.0242(7) Uani 1 1 d . . .
H68 H 1.1110 1.1914 0.1687 0.029 Uiso 1 1 calc R . .
C69 C 1.2201(2) 1.1426(2) 0.14940(12) 0.0251(7) Uani 1 1 d . . .
H69 H 1.2457 1.1929 0.1325 0.030 Uiso 1 1 calc R . .
C70 C 1.2592(2) 1.0672(2) 0.15366(11) 0.0206(6) Uani 1 1 d . . .
C71 C 1.0448(2) 0.99719(19) 0.32922(11) 0.0197(6) Uani 1 1 d . . .
C72 C 1.1424(2) 1.0287(2) 0.33347(12) 0.0261(7) Uani 1 1 d . . .
H72 H 1.1743 1.0151 0.3077 0.031 Uiso 1 1 calc R . .
C73 C 1.1902(3) 1.0800(2) 0.37629(14) 0.0339(8) Uani 1 1 d . . .
H73 H 1.2562 1.1027 0.3800 0.041 Uiso 1 1 calc R . .
C74 C 1.1433(3) 1.0992(2) 0.41418(13) 0.0342(8) Uani 1 1 d . . .
H74 H 1.1758 1.1350 0.4437 0.041 Uiso 1 1 calc R . .
C75 C 1.0481(3) 1.0642(2) 0.40711(12) 0.0284(7) Uani 1 1 d . . .
C76 C 0.7623(2) 0.51971(18) 0.11677(10) 0.0158(6) Uani 1 1 d . . .
C77 C 0.7588(3) 0.4195(2) 0.12437(13) 0.0294(7) Uani 1 1 d . . .
H77A H 0.7149 0.3833 0.0963 0.044 Uiso 1 1 calc R . .
H77B H 0.7373 0.4044 0.1558 0.044 Uiso 1 1 calc R . .
H77C H 0.8219 0.4067 0.1259 0.044 Uiso 1 1 calc R . .
C78 C 0.6648(2) 0.5417(2) 0.11564(13) 0.0286(7) Uani 1 1 d . . .
H78A H 0.6692 0.6068 0.1136 0.043 Uiso 1 1 calc R . .
H78B H 0.6422 0.5227 0.1463 0.043 Uiso 1 1 calc R . .
H78C H 0.6207 0.5097 0.0863 0.043 Uiso 1 1 calc R . .
C79 C 0.7945(3) 0.5430(3) 0.06711(12) 0.0331(8) Uani 1 1 d . . .
H79A H 0.8565 0.5281 0.0676 0.050 Uiso 1 1 calc R . .
H79B H 0.7988 0.6076 0.0628 0.050 Uiso 1 1 calc R . .
H79C H 0.7487 0.5083 0.0392 0.050 Uiso 1 1 calc R . .
O3S O 0.6175(2) 0.69103(18) 0.89317(10) 0.0422(6) Uani 1 1 d DU . .
O4S O 0.58423(17) 0.60806(15) 0.95739(9) 0.0297(5) Uani 1 1 d DU . .
C5S C 0.6986(3) 0.5714(3) 0.91496(14) 0.0376(8) Uani 1 1 d DU . .
H5S1 H 0.6729 0.5274 0.8863 0.056 Uiso 1 1 calc R . .
H5S2 H 0.7096 0.5395 0.9457 0.056 Uiso 1 1 calc R . .
H5S3 H 0.7583 0.6085 0.9099 0.056 Uiso 1 1 calc R . .
C6S C 0.6300(2) 0.6302(2) 0.91955(12) 0.0288(7) Uani 1 1 d DU . .
C7S C 0.5134(2) 0.6596(2) 0.96398(14) 0.0319(8) Uani 1 1 d DU . .
H7S1 H 0.4604 0.6470 0.9350 0.038 Uiso 1 1 calc R . .
H7S2 H 0.5411 0.7250 0.9669 0.038 Uiso 1 1 calc R . .
C8S C 0.4796(3) 0.6310(3) 1.01122(16) 0.0475(10) Uani 1 1 d DU . .
H8S1 H 0.4570 0.5655 1.0088 0.071 Uiso 1 1 calc R . .
H8S2 H 0.4280 0.6608 1.0157 0.071 Uiso 1 1 calc R . .
H8S3 H 0.5317 0.6481 1.0399 0.071 Uiso 1 1 calc R . .
O1S O 0.5926(8) 0.7635(6) 0.5377(4) 0.059(3) Uani 0.50 1 d PU A -1
O2S O 0.5142(4) 0.6245(4) 0.54820(19) 0.0398(12) Uani 0.50 1 d PU A -1
C1S C 0.5131(9) 0.7311(10) 0.6066(4) 0.064(3) Uani 0.50 1 d PU A -1
H1S1 H 0.4743 0.6767 0.6165 0.095 Uiso 0.50 1 calc PR A -1
H1S2 H 0.4758 0.7781 0.6012 0.095 Uiso 0.50 1 calc PR A -1
H1S3 H 0.5683 0.7525 0.6332 0.095 Uiso 0.50 1 calc PR A -1
C2S C 0.5448(5) 0.7099(6) 0.5592(3) 0.0391(16) Uani 0.50 1 d PU A -1
C3S C 0.5389(6) 0.5929(6) 0.5039(3) 0.0418(18) Uani 0.50 1 d PU A -1
H3S1 H 0.6083 0.6044 0.5068 0.050 Uiso 0.50 1 calc PR A -1
H3S2 H 0.5117 0.6230 0.4745 0.050 Uiso 0.50 1 calc PR A -1
C4S C 0.496(5) 0.4891(17) 0.498(2) 0.066(3) Uani 0.50 1 d PU A -1
H4S1 H 0.5111 0.4627 0.4681 0.099 Uiso 0.50 1 calc PR A -1
H4S2 H 0.4277 0.4791 0.4955 0.099 Uiso 0.50 1 calc PR A -1
H4S3 H 0.5235 0.4606 0.5278 0.099 Uiso 0.50 1 calc PR A -1
O9U O 0.6020(10) 0.7965(9) 0.5516(4) 0.080(4) Uani 0.50 1 d PDU . .
O8U O 0.4712(5) 0.8254(5) 0.5722(2) 0.0699(19) Uani 0.50 1 d PDU . .
C14U C 0.5411(8) 0.9276(7) 0.5166(4) 0.070(3) Uani 0.50 1 d PDU . .
H14A H 0.4885 0.9550 0.5224 0.105 Uiso 0.50 1 calc PR . .
H14B H 0.5322 0.9087 0.4810 0.105 Uiso 0.50 1 calc PR . .
H14C H 0.6005 0.9718 0.5264 0.105 Uiso 0.50 1 calc PR . .
C15U C 0.5444(7) 0.8438(7) 0.5487(4) 0.072(3) Uani 0.50 1 d PDU . .
C16U C 0.4698(8) 0.7438(8) 0.6012(4) 0.066(3) Uani 0.50 1 d PDU . .
H16A H 0.5159 0.7564 0.6331 0.080 Uiso 0.50 1 calc PR . .
H16B H 0.4838 0.6938 0.5815 0.080 Uiso 0.50 1 calc PR . .
C17U C 0.3696(9) 0.7217(11) 0.6105(4) 0.105(5) Uani 0.50 1 d PDU . .
H17A H 0.3614 0.6681 0.6299 0.158 Uiso 0.50 1 calc PR . .
H17B H 0.3254 0.7101 0.5783 0.158 Uiso 0.50 1 calc PR . .
H17C H 0.3572 0.7727 0.6293 0.158 Uiso 0.50 1 calc PR . .
O1V O 0.5485(3) 0.0751(3) 0.0694(2) 0.0457(12) Uani 0.707(6) 1 d PDU B 1
O2V O 0.6743(3) 0.1859(3) 0.07473(17) 0.0487(12) Uani 0.707(6) 1 d PDU B 1
C1V C 0.5774(5) 0.1913(5) 0.1346(3) 0.0405(18) Uani 0.707(6) 1 d PDU B 1
H1V1 H 0.6246 0.2473 0.1437 0.061 Uiso 0.707(6) 1 calc PR B 1
H1V2 H 0.5804 0.1521 0.1627 0.061 Uiso 0.707(6) 1 calc PR B 1
H1V3 H 0.5143 0.2053 0.1267 0.061 Uiso 0.707(6) 1 calc PR B 1
C2V C 0.5970(4) 0.1441(4) 0.0896(2) 0.0341(12) Uani 0.707(6) 1 d PDU B 1
C3V C 0.7047(7) 0.1428(6) 0.0337(3) 0.046(2) Uani 0.707(6) 1 d PDU B 1
H3V1 H 0.6911 0.0765 0.0358 0.055 Uiso 0.707(6) 1 calc PR B 1
H3V2 H 0.7736 0.1634 0.0360 0.055 Uiso 0.707(6) 1 calc PR B 1
C4V C 0.6531(8) 0.1669(9) -0.0153(3) 0.091(4) Uani 0.707(6) 1 d PDU B 1
H4V1 H 0.6550 0.1229 -0.0421 0.136 Uiso 0.707(6) 1 calc PR B 1
H4V2 H 0.6832 0.2272 -0.0229 0.136 Uiso 0.707(6) 1 calc PR B 1
H4V3 H 0.5873 0.1662 -0.0129 0.136 Uiso 0.707(6) 1 calc PR B 1
O1X O 0.7297(12) 0.140(2) 0.0431(8) 0.090(7) Uani 0.293(6) 1 d PDU B 2
O2X O 0.5747(6) 0.1003(7) 0.0397(3) 0.041(3) Uani 0.293(6) 1 d PDU B 2
C1X C 0.6276(15) 0.1345(13) -0.0366(5) 0.044(4) Uani 0.293(6) 1 d PDU B 2
H1X1 H 0.5632 0.1449 -0.0459 0.066 Uiso 0.293(6) 1 calc PR B 2
H1X2 H 0.6329 0.0798 -0.0550 0.066 Uiso 0.293(6) 1 calc PR B 2
H1X3 H 0.6723 0.1861 -0.0451 0.066 Uiso 0.293(6) 1 calc PR B 2
C2X C 0.6496(10) 0.1232(11) 0.0190(5) 0.042(3) Uani 0.293(6) 1 d PDU B 2
C3X C 0.5903(10) 0.0870(11) 0.0942(5) 0.037(3) Uani 0.293(6) 1 d PDU B 2
H3X1 H 0.6484 0.0632 0.1043 0.044 Uiso 0.293(6) 1 calc PR B 2
H3X2 H 0.5365 0.0431 0.1022 0.044 Uiso 0.293(6) 1 calc PR B 2
C4X C 0.5995(13) 0.1752(12) 0.1218(6) 0.035(4) Uani 0.293(6) 1 d PDU B 2
H4X1 H 0.6108 0.1677 0.1580 0.052 Uiso 0.293(6) 1 calc PR B 2
H4X2 H 0.5412 0.1978 0.1122 0.052 Uiso 0.293(6) 1 calc PR B 2
H4X3 H 0.6526 0.2184 0.1135 0.052 Uiso 0.293(6) 1 calc PRU B 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Co1 O3 99.53(8) . . ?
O1 Co1 F2 169.42(8) . . ?
O3 Co1 F2 90.39(7) . . ?
O1 Co1 O2 98.26(8) . . ?
O3 Co1 O2 93.16(8) . . ?
F2 Co1 O2 84.76(7) . . ?
O1 Co1 O19 90.40(8) . . ?
O3 Co1 O19 168.35(8) . . ?
F2 Co1 O19 79.36(7) . . ?
O2 Co1 O19 91.41(7) . . ?
O1 Co1 O18 91.57(8) . . ?
O3 Co1 O18 91.97(7) . . ?
F2 Co1 O18 84.36(7) . . ?
O2 Co1 O18 168.00(8) . . ?
O19 Co1 O18 81.61(7) . . ?
N2 Co2 O2 63.44(9) . . ?
N2 Co2 O5 160.32(9) . . ?
O2 Co2 O5 110.24(8) . . ?
N2 Co2 N4 106.63(9) . . ?
O2 Co2 N4 145.59(9) . . ?
O5 Co2 N4 88.72(9) . . ?
N2 Co2 N5 100.13(10) . . ?
O2 Co2 N5 105.28(9) . . ?
O5 Co2 N5 62.47(9) . . ?
N4 Co2 N5 108.97(10) . . ?
N2 Co2 O4 102.97(8) . . ?
O2 Co2 O4 87.34(8) . . ?
O5 Co2 O4 95.05(7) . . ?
N4 Co2 O4 61.84(9) . . ?
N5 Co2 O4 156.77(9) . . ?
O19 Co3 O6 115.39(8) . . ?
O19 Co3 O18 89.01(8) . . ?
O6 Co3 O18 105.51(8) . . ?
O19 Co3 N1 115.17(9) . . ?
O6 Co3 N1 125.63(9) . . ?
O18 Co3 N1 94.01(9) . . ?
O19 Co3 N6 91.77(8) . . ?
O6 Co3 N6 63.37(8) . . ?
O18 Co3 N6 167.92(9) . . ?
N1 Co3 N6 96.56(9) . . ?
O20 Co4 O3 116.91(8) . . ?
O20 Co4 O16 87.60(8) . . ?
O3 Co4 O16 103.94(8) . . ?
O20 Co4 N7 115.77(9) . . ?
O3 Co4 N7 124.52(9) . . ?
O16 Co4 N7 94.31(8) . . ?
O20 Co4 N3 95.03(8) . . ?
O3 Co4 N3 63.11(8) . . ?
O16 Co4 N3 166.51(8) . . ?
N7 Co4 N3 96.43(9) . . ?
F3 Co5 O8 82.78(7) . . ?
F3 Co5 O4 171.65(7) . . ?
O8 Co5 O4 97.04(8) . . ?
F3 Co5 O19 93.04(7) . . ?
O8 Co5 O19 100.01(8) . . ?
O4 Co5 O19 95.20(8) . . ?
F3 Co5 F2 88.86(6) . . ?
O8 Co5 F2 171.57(7) . . ?
O4 Co5 F2 91.39(7) . . ?
O19 Co5 F2 79.26(7) . . ?
F3 Co5 O22 80.62(7) . . ?
O8 Co5 O22 100.17(8) . . ?
O4 Co5 O22 91.22(8) . . ?
O19 Co5 O22 157.88(7) . . ?
F2 Co5 O22 79.45(7) . . ?
O5 Co6 F2 84.01(7) . . ?
O5 Co6 O9 94.30(8) . . ?
F2 Co6 O9 172.88(7) . . ?
O5 Co6 F1 174.38(7) . . ?
F2 Co6 F1 90.37(6) . . ?
O9 Co6 F1 91.30(7) . . ?
O5 Co6 O20 99.17(8) . . ?
F2 Co6 O20 92.68(7) . . ?
O9 Co6 O20 94.42(8) . . ?
F1 Co6 O20 80.89(7) . . ?
O5 Co6 O22 98.34(8) . . ?
F2 Co6 O22 80.79(7) . . ?
O9 Co6 O22 92.65(8) . . ?
F1 Co6 O22 80.86(6) . . ?
O20 Co6 O22 160.55(7) . . ?
O10 Co7 F3 170.95(7) . . ?
O10 Co7 O11 96.66(8) . . ?
F3 Co7 O11 87.44(7) . . ?
O10 Co7 O6 98.55(8) . . ?
F3 Co7 O6 89.33(7) . . ?
O11 Co7 O6 91.94(8) . . ?
O10 Co7 O21 92.28(8) . . ?
F3 Co7 O21 79.60(7) . . ?
O11 Co7 O21 90.33(8) . . ?
O6 Co7 O21 168.60(8) . . ?
O10 Co7 O17 91.31(8) . . ?
F3 Co7 O17 83.45(7) . . ?
O11 Co7 O17 167.93(8) . . ?
O6 Co7 O17 95.83(7) . . ?
O21 Co7 O17 80.28(7) . . ?
O7 Co8 F1 169.20(7) . . ?
O7 Co8 O13 100.30(8) . . ?
F1 Co8 O13 89.59(7) . . ?
O7 Co8 O12 97.86(8) . . ?
F1 Co8 O12 86.07(7) . . ?
O13 Co8 O12 91.78(8) . . ?
O7 Co8 O20 89.60(8) . . ?
F1 Co8 O20 80.19(7) . . ?
O13 Co8 O20 168.91(7) . . ?
O12 Co8 O20 91.80(7) . . ?
O7 Co8 O16 90.92(8) . . ?
F1 Co8 O16 83.99(7) . . ?
O13 Co8 O16 94.08(7) . . ?
O12 Co8 O16 168.42(7) . . ?
O20 Co8 O16 80.67(7) . . ?
O21 Co9 O17 87.50(8) . . ?
O21 Co9 O13 120.81(8) . . ?
O17 Co9 O13 106.04(8) . . ?
O21 Co9 N10 107.51(9) . . ?
O17 Co9 N10 100.11(9) . . ?
O13 Co9 N10 125.14(8) . . ?
O21 Co9 N13 90.48(8) . . ?
O17 Co9 N13 165.87(9) . . ?
O13 Co9 N13 63.30(8) . . ?
N10 Co9 N13 93.83(9) . . ?
O14 Co10 O21 99.18(8) . . ?
O14 Co10 F1 82.27(7) . . ?
O21 Co10 F1 92.63(7) . . ?
O14 Co10 O15 98.04(8) . . ?
O21 Co10 O15 94.91(8) . . ?
F1 Co10 O15 172.29(7) . . ?
O14 Co10 F3 171.55(7) . . ?
O21 Co10 F3 80.09(7) . . ?
F1 Co10 F3 89.34(6) . . ?
O15 Co10 F3 90.41(7) . . ?
O14 Co10 O22 99.85(8) . . ?
O21 Co10 O22 159.07(8) . . ?
F1 Co10 O22 81.41(7) . . ?
O15 Co10 O22 90.96(8) . . ?
F3 Co10 O22 79.80(7) . . ?
N11 Co11 N8 114.75(10) . . ?
N11 Co11 O8 166.76(9) . . ?
N8 Co11 O8 62.58(9) . . ?
N11 Co11 O15 92.79(9) . . ?
N8 Co11 O15 151.45(9) . . ?
O8 Co11 O15 92.30(8) . . ?
N11 Co11 N15 99.14(10) . . ?
N8 Co11 N15 103.85(9) . . ?
O8 Co11 N15 94.04(9) . . ?
O15 Co11 N15 62.24(8) . . ?
N11 Co11 O11 62.16(9) . . ?
N8 Co11 O11 112.39(9) . . ?
O8 Co11 O11 106.02(8) . . ?
O15 Co11 O11 86.35(7) . . ?
N15 Co11 O11 143.51(9) . . ?
N14 Co12 N12 109.96(9) . . ?
N14 Co12 O12 115.26(9) . . ?
N12 Co12 O12 62.73(8) . . ?
N14 Co12 O9 152.38(9) . . ?
N12 Co12 O9 95.39(8) . . ?
O12 Co12 O9 85.64(7) . . ?
N14 Co12 N9 100.94(10) . . ?
N12 Co12 N9 101.81(10) . . ?
O12 Co12 N9 143.53(9) . . ?
O9 Co12 N9 61.98(9) . . ?
N14 Co12 O14 62.84(9) . . ?
N12 Co12 O14 166.71(9) . . ?
O12 Co12 O14 109.02(8) . . ?
O9 Co12 O14 94.24(8) . . ?
N9 Co12 O14 90.79(9) . . ?
O16 P1 O18 111.86(11) . . ?
O16 P1 O17 111.29(11) . . ?
O18 P1 O17 111.31(10) . . ?
O16 P1 C76 107.65(12) . . ?
O18 P1 C76 108.17(12) . . ?
O17 P1 C76 106.27(12) . . ?
C1 O1 Co1 137.50(19) . . ?
C10 O2 Co1 138.70(19) . . ?
C10 O2 Co2 93.02(17) . . ?
Co1 O2 Co2 126.06(9) . . ?
C11 O3 Co4 96.70(16) . . ?
C11 O3 Co1 128.45(17) . . ?
Co4 O3 Co1 119.05(9) . . ?
C16 O4 Co5 125.76(17) . . ?
C16 O4 Co2 92.77(17) . . ?
Co5 O4 Co2 118.38(9) . . ?
C21 O5 Co6 129.92(18) . . ?
C21 O5 Co2 93.67(17) . . ?
Co6 O5 Co2 125.90(10) . . ?
C26 O6 Co3 96.12(16) . . ?
C26 O6 Co7 129.97(17) . . ?
Co3 O6 Co7 116.77(9) . . ?
C31 O7 Co8 138.64(18) . . ?
C36 O8 Co5 134.00(19) . . ?
C36 O8 Co11 92.89(17) . . ?
Co5 O8 Co11 128.54(10) . . ?
C41 O9 Co6 125.98(18) . . ?
C41 O9 Co12 93.37(17) . . ?
Co6 O9 Co12 119.62(9) . . ?
C46 O10 Co7 139.66(19) . . ?
C51 O11 Co7 130.35(18) . . ?
C51 O11 Co11 89.78(16) . . ?
Co7 O11 Co11 125.82(9) . . ?
C56 O12 Co8 134.18(18) . . ?
C56 O12 Co12 92.02(16) . . ?
Co8 O12 Co12 125.51(9) . . ?
C61 O13 Co9 94.76(16) . . ?
C61 O13 Co8 126.79(17) . . ?
Co9 O13 Co8 114.42(9) . . ?
C66 O14 Co10 136.61(19) . . ?
C66 O14 Co12 91.92(17) . . ?
Co10 O14 Co12 127.64(10) . . ?
C71 O15 Co10 128.19(19) . . ?
C71 O15 Co11 93.52(17) . . ?
Co10 O15 Co11 122.40(10) . . ?
P1 O16 Co4 132.46(11) . . ?
P1 O16 Co8 136.40(11) . . ?
Co4 O16 Co8 87.02(7) . . ?
P1 O17 Co9 131.99(11) . . ?
P1 O17 Co7 136.79(11) . . ?
Co9 O17 Co7 88.54(7) . . ?
P1 O18 Co3 133.49(12) . . ?
P1 O18 Co1 135.90(11) . . ?
Co3 O18 Co1 85.53(7) . . ?
Co3 O19 Co5 120.93(9) . . ?
Co3 O19 Co1 88.42(7) . . ?
Co5 O19 Co1 99.39(8) . . ?
Co10 O22 Co6 98.04(7) . . ?
Co10 O22 Co5 98.25(8) . . ?
Co6 O22 Co5 98.54(8) . . ?
Co9 O21 Co10 118.87(9) . . ?
Co9 O21 Co7 89.19(7) . . ?
Co10 O21 Co7 98.55(8) . . ?
Co4 O20 Co6 121.62(9) . . ?
Co4 O20 Co8 88.99(7) . . ?
Co6 O20 Co8 97.58(8) . . ?
Co8 F1 Co10 159.60(8) . . ?
Co8 F1 Co6 100.35(7) . . ?
Co10 F1 Co6 99.41(6) . . ?
Co6 F2 Co1 157.33(9) . . ?
Co6 F2 Co5 100.98(7) . . ?
Co1 F2 Co5 101.15(7) . . ?
Co5 F3 Co7 157.26(9) . . ?
Co5 F3 Co10 100.87(7) . . ?
Co7 F3 Co10 101.00(7) . . ?
C5 N1 C1 118.5(3) . . ?
C5 N1 Co3 127.3(2) . . ?
C1 N1 Co3 114.2(2) . . ?
C6 N2 C10 118.4(3) . . ?
C6 N2 Co2 149.7(2) . . ?
C10 N2 Co2 91.78(17) . . ?
C15 N3 C11 118.5(3) . . ?
C15 N3 Co4 153.0(2) . . ?
C11 N3 Co4 87.95(17) . . ?
C20 N4 C16 118.7(3) . . ?
C20 N4 Co2 148.3(2) . . ?
C16 N4 Co2 92.59(18) . . ?
C25 N5 C21 118.3(3) . . ?
C25 N5 Co2 150.0(2) . . ?
C21 N5 Co2 91.45(18) . . ?
C30 N6 C26 118.9(3) . . ?
C30 N6 Co3 152.7(2) . . ?
C26 N6 Co3 88.41(17) . . ?
C35 N7 C31 117.9(2) . . ?
C35 N7 Co4 128.4(2) . . ?
C31 N7 Co4 113.61(18) . . ?
C40 N8 C36 118.9(3) . . ?
C40 N8 Co11 148.7(2) . . ?
C36 N8 Co11 92.26(18) . . ?
C45 N9 C41 118.6(3) . . ?
C45 N9 Co12 149.4(2) . . ?
C41 N9 Co12 91.90(18) . . ?
C50 N10 C46 117.8(3) . . ?
C50 N10 Co9 125.3(2) . . ?
C46 N10 Co9 114.72(18) . . ?
C55 N11 C51 119.2(3) . . ?
C55 N11 Co11 142.6(2) . . ?
C51 N11 Co11 92.81(17) . . ?
C60 N12 C56 119.4(3) . . ?
C60 N12 Co12 147.2(2) . . ?
C56 N12 Co12 91.13(17) . . ?
C65 N13 C61 119.5(2) . . ?
C65 N13 Co9 150.3(2) . . ?
C61 N13 Co9 90.15(17) . . ?
C70 N14 C66 119.1(3) . . ?
C70 N14 Co12 147.0(2) . . ?
C66 N14 Co12 93.34(17) . . ?
C75 N15 C71 118.8(3) . . ?
C75 N15 Co11 149.8(2) . . ?
C71 N15 Co11 91.25(18) . . ?
O1 C1 N1 119.9(3) . . ?
O1 C1 C2 121.3(3) . . ?
N1 C1 C2 118.7(3) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 116.0(3) . . ?
C5 C4 H4 122.0 . . ?
C3 C4 H4 122.0 . . ?
N1 C5 C4 125.8(3) . . ?
N1 C5 Cl1 115.7(2) . . ?
C4 C5 Cl1 118.4(3) . . ?
N2 C6 C7 123.9(3) . . ?
N2 C6 Cl2 115.2(2) . . ?
C7 C6 Cl2 120.8(2) . . ?
C6 C7 C8 117.5(3) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 117.9(3) . . ?
C8 C9 H9 121.0 . . ?
C10 C9 H9 121.0 . . ?
O2 C10 N2 111.7(2) . . ?
O2 C10 C9 126.8(3) . . ?
N2 C10 C9 121.5(3) . . ?
O3 C11 N3 112.2(2) . . ?
O3 C11 C12 125.6(3) . . ?
N3 C11 C12 122.1(3) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 H12 121.2 . . ?
C11 C12 H12 121.2 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 116.7(3) . . ?
C15 C14 H14 121.7 . . ?
C13 C14 H14 121.7 . . ?
N3 C15 C14 124.2(3) . . ?
N3 C15 Cl3 115.3(2) . . ?
C14 C15 Cl3 120.5(2) . . ?
O4 C16 N4 112.4(3) . . ?
O4 C16 C17 126.3(3) . . ?
N4 C16 C17 121.3(3) . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 116.7(3) . . ?
C20 C19 H19 121.7 . . ?
C18 C19 H19 121.7 . . ?
N4 C20 C19 124.5(3) . . ?
N4 C20 Cl4 114.6(3) . . ?
C19 C20 Cl4 120.9(3) . . ?
O5 C21 N5 112.3(3) . . ?
O5 C21 C22 126.0(3) . . ?
N5 C21 C22 121.8(3) . . ?
C23 C22 C21 118.0(3) . . ?
C23 C22 H22 121.0 . . ?
C21 C22 H22 121.0 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 117.3(3) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
N5 C25 C24 124.1(3) . . ?
N5 C25 Cl5 115.7(2) . . ?
C24 C25 Cl5 120.2(3) . . ?
O6 C26 N6 112.0(2) . . ?
O6 C26 C27 126.4(3) . . ?
N6 C26 C27 121.5(3) . . ?
C28 C27 C26 117.7(3) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C27 C28 C29 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 116.8(3) . . ?
C30 C29 H29 121.6 . . ?
C28 C29 H29 121.6 . . ?
N6 C30 C29 124.1(3) . . ?
N6 C30 Cl6 115.2(2) . . ?
C29 C30 Cl6 120.7(2) . . ?
O7 C31 N7 119.7(2) . . ?
O7 C31 C32 121.2(3) . . ?
N7 C31 C32 119.1(3) . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 117.2(3) . . ?
C35 C34 H34 121.4 . . ?
C33 C34 H34 121.4 . . ?
N7 C35 C34 125.5(3) . . ?
N7 C35 Cl7 115.5(2) . . ?
C34 C35 Cl7 119.0(2) . . ?
O8 C36 N8 112.3(3) . . ?
O8 C36 C37 126.4(3) . . ?
N8 C36 C37 121.3(3) . . ?
C38 C37 C36 118.0(3) . . ?
C38 C37 H37 121.0 . . ?
C36 C37 H37 121.0 . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 116.9(3) . . ?
C40 C39 H39 121.6 . . ?
C38 C39 H39 121.6 . . ?
N8 C40 C39 124.0(3) . . ?
N8 C40 Cl8 115.8(2) . . ?
C39 C40 Cl8 120.2(2) . . ?
O9 C41 N9 112.6(3) . . ?
O9 C41 C42 126.5(3) . . ?
N9 C41 C42 120.9(3) . . ?
C43 C42 C41 118.4(3) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 C44 121.0(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 116.7(3) . . ?
C45 C44 H44 121.7 . . ?
C43 C44 H44 121.7 . . ?
N9 C45 C44 124.4(3) . . ?
N9 C45 Cl9 115.1(3) . . ?
C44 C45 Cl9 120.5(3) . . ?
O10 C46 N10 120.5(3) . . ?
O10 C46 C47 120.0(3) . . ?
N10 C46 C47 119.5(3) . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 116.5(3) . . ?
C50 C49 H49 121.7 . . ?
C48 C49 H49 121.7 . . ?
N10 C50 C49 125.9(3) . . ?
N10 C50 Cl10 116.0(2) . . ?
C49 C50 Cl10 118.1(2) . . ?
O11 C51 N11 111.4(3) . . ?
O11 C51 C52 127.9(3) . . ?
N11 C51 C52 120.6(3) . . ?
C53 C52 C51 118.1(3) . . ?
C53 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C52 C53 C54 121.4(3) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 116.2(3) . . ?
C55 C54 H54 121.9 . . ?
C53 C54 H54 121.9 . . ?
N11 C55 C54 124.3(3) . . ?
N11 C55 Cl11 114.1(2) . . ?
C54 C55 Cl11 121.6(2) . . ?
O12 C56 N12 112.2(2) . . ?
O12 C56 C57 127.4(3) . . ?
N12 C56 C57 120.3(3) . . ?
C58 C57 C56 118.1(3) . . ?
C58 C57 H57 120.9 . . ?
C56 C57 H57 120.9 . . ?
C57 C58 C59 121.6(3) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C60 C59 C58 116.1(3) . . ?
C60 C59 H59 122.0 . . ?
C58 C59 H59 122.0 . . ?
N12 C60 C59 124.4(3) . . ?
N12 C60 Cl12 115.2(2) . . ?
C59 C60 Cl12 120.4(2) . . ?
O13 C61 N13 111.8(2) . . ?
O13 C61 C62 126.9(3) . . ?
N13 C61 C62 121.3(3) . . ?
C63 C62 C61 117.5(3) . . ?
C63 C62 H62 121.3 . . ?
C61 C62 H62 121.3 . . ?
C62 C63 C64 121.3(3) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
C65 C64 C63 116.6(3) . . ?
C65 C64 H64 121.7 . . ?
C63 C64 H64 121.7 . . ?
N13 C65 C64 123.7(3) . . ?
N13 C65 Cl13 115.1(2) . . ?
C64 C65 Cl13 121.2(2) . . ?
O14 C66 N14 111.8(2) . . ?
O14 C66 C67 127.1(3) . . ?
N14 C66 C67 121.0(3) . . ?
C68 C67 C66 117.9(3) . . ?
C68 C67 H67 121.0 . . ?
C66 C67 H67 121.0 . . ?
C67 C68 C69 121.4(3) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C70 C69 C68 116.4(3) . . ?
C70 C69 H69 121.8 . . ?
C68 C69 H69 121.8 . . ?
N14 C70 C69 124.1(3) . . ?
N14 C70 Cl14 115.1(2) . . ?
C69 C70 Cl14 120.8(2) . . ?
O15 C71 N15 112.6(3) . . ?
O15 C71 C72 126.1(3) . . ?
N15 C71 C72 121.3(3) . . ?
C73 C72 C71 117.7(3) . . ?
C73 C72 H72 121.1 . . ?
C71 C72 H72 121.1 . . ?
C72 C73 C74 121.0(3) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 H73 119.5 . . ?
C75 C74 C73 117.2(3) . . ?
C75 C74 H74 121.4 . . ?
C73 C74 H74 121.4 . . ?
N15 C75 C74 123.9(3) . . ?
N15 C75 Cl15 115.8(3) . . ?
C74 C75 Cl15 120.3(3) . . ?
C79 C76 C77 109.5(3) . . ?
C79 C76 C78 109.4(3) . . ?
C77 C76 C78 110.3(3) . . ?
C79 C76 P1 109.0(2) . . ?
C77 C76 P1 109.5(2) . . ?
C78 C76 P1 109.1(2) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C6S O4S C7S 116.0(3) . . ?
C6S C5S H5S1 109.5 . . ?
C6S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C6S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
O3S C6S O4S 123.6(3) . . ?
O3S C6S C5S 124.7(3) . . ?
O4S C6S C5S 111.6(3) . . ?
O4S C7S C8S 106.8(3) . . ?
O4S C7S H7S1 110.4 . . ?
C8S C7S H7S1 110.4 . . ?
O4S C7S H7S2 110.4 . . ?
C8S C7S H7S2 110.4 . . ?
H7S1 C7S H7S2 108.6 . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
C2S O2S C3S 113.9(7) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O1S C2S O2S 128.5(9) . . ?
O1S C2S C1S 124.7(10) . . ?
O2S C2S C1S 106.7(9) . . ?
O2S C3S C4S 105.2(19) . . ?
O2S C3S H3S1 110.7 . . ?
C4S C3S H3S1 110.7 . . ?
O2S C3S H3S2 110.7 . . ?
C4S C3S H3S2 110.7 . . ?
H3S1 C3S H3S2 108.8 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C15U O8U C16U 113.4(8) . . ?
C15U C14U H14A 109.5 . . ?
C15U C14U H14B 109.5 . . ?
H14A C14U H14B 109.5 . . ?
C15U C14U H14C 109.5 . . ?
H14A C14U H14C 109.5 . . ?
H14B C14U H14C 109.5 . . ?
O9U C15U O8U 121.4(11) . . ?
O9U C15U C14U 126.5(11) . . ?
O8U C15U C14U 112.0(9) . . ?
O8U C16U C17U 103.1(9) . . ?
O8U C16U H16A 111.1 . . ?
C17U C16U H16A 111.1 . . ?
O8U C16U H16B 111.1 . . ?
C17U C16U H16B 111.1 . . ?
H16A C16U H16B 109.1 . . ?
C16U C17U H17A 109.5 . . ?
C16U C17U H17B 109.5 . . ?
H17A C17U H17B 109.5 . . ?
C16U C17U H17C 109.5 . . ?
H17A C17U H17C 109.5 . . ?
H17B C17U H17C 109.5 . . ?
C2V O2V C3V 118.0(5) . . ?
C2V C1V H1V1 109.5 . . ?
C2V C1V H1V2 109.5 . . ?
H1V1 C1V H1V2 109.5 . . ?
C2V C1V H1V3 109.5 . . ?
H1V1 C1V H1V3 109.5 . . ?
H1V2 C1V H1V3 109.5 . . ?
O1V C2V O2V 123.4(6) . . ?
O1V C2V C1V 123.7(6) . . ?
O2V C2V C1V 112.9(5) . . ?
O2V C3V C4V 109.1(8) . . ?
O2V C3V H3V1 109.9 . . ?
C4V C3V H3V1 109.9 . . ?
O2V C3V H3V2 109.9 . . ?
C4V C3V H3V2 109.9 . . ?
H3V1 C3V H3V2 108.3 . . ?
C3V C4V H4V1 109.5 . . ?
C3V C4V H4V2 109.5 . . ?
H4V1 C4V H4V2 109.5 . . ?
C3V C4V H4V3 109.5 . . ?
H4V1 C4V H4V3 109.5 . . ?
H4V2 C4V H4V3 109.5 . . ?
C2X O2X C3X 117.7(10) . . ?
C2X C1X H1X1 109.5 . . ?
C2X C1X H1X2 109.5 . . ?
H1X1 C1X H1X2 109.5 . . ?
C2X C1X H1X3 109.5 . . ?
H1X1 C1X H1X3 109.5 . . ?
H1X2 C1X H1X3 109.5 . . ?
O1X C2X O2X 123.0(15) . . ?
O1X C2X C1X 122.4(16) . . ?
O2X C2X C1X 114.4(13) . . ?
O2X C3X C4X 108.6(12) . . ?
O2X C3X H3X1 110.0 . . ?
C4X C3X H3X1 110.0 . . ?
O2X C3X H3X2 110.0 . . ?
C4X C3X H3X2 110.0 . . ?
H3X1 C3X H3X2 108.4 . . ?
C3X C4X H4X1 109.5 . . ?
C3X C4X H4X2 109.5 . . ?
H4X1 C4X H4X2 109.5 . . ?
C3X C4X H4X3 109.5 . . ?
H4X1 C4X H4X3 109.5 . . ?
H4X2 C4X H4X3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.021(2) . ?
Co1 O3 2.0347(19) . ?
Co1 F2 2.0540(16) . ?
Co1 O2 2.082(2) . ?
Co1 O19 2.1190(19) . ?
Co1 O18 2.1995(19) . ?
Co2 N2 2.097(2) . ?
Co2 O2 2.101(2) . ?
Co2 O5 2.119(2) . ?
Co2 N4 2.143(3) . ?
Co2 N5 2.147(3) . ?
Co2 O4 2.165(2) . ?
Co3 O19 1.9991(19) . ?
Co3 O6 2.027(2) . ?
Co3 O18 2.0274(19) . ?
Co3 N1 2.061(2) . ?
Co3 N6 2.186(2) . ?
Co4 O20 1.9924(19) . ?
Co4 O3 2.0225(19) . ?
Co4 O16 2.0345(19) . ?
Co4 N7 2.067(2) . ?
Co4 N3 2.209(2) . ?
Co5 F3 2.0304(15) . ?
Co5 O8 2.061(2) . ?
Co5 O4 2.0651(19) . ?
Co5 O19 2.083(2) . ?
Co5 F2 2.0946(16) . ?
Co5 O22 2.1135(19) . ?
Co6 O5 2.035(2) . ?
Co6 F2 2.0467(16) . ?
Co6 O9 2.071(2) . ?
Co6 F1 2.0794(16) . ?
Co6 O20 2.0841(19) . ?
Co6 O22 2.1028(18) . ?
Co7 O10 2.0104(19) . ?
Co7 F3 2.0403(16) . ?
Co7 O11 2.0515(19) . ?
Co7 O6 2.0750(19) . ?
Co7 O21 2.1386(19) . ?
Co7 O17 2.1538(19) . ?
Co8 O7 2.0187(19) . ?
Co8 F1 2.0554(15) . ?
Co8 O13 2.0711(19) . ?
Co8 O12 2.0768(19) . ?
Co8 O20 2.1372(19) . ?
Co8 O16 2.1693(19) . ?
Co9 O21 1.9966(19) . ?
Co9 O17 2.0052(18) . ?
Co9 O13 2.0643(19) . ?
Co9 N10 2.088(2) . ?
Co9 N13 2.152(2) . ?
Co10 O14 2.034(2) . ?
Co10 O21 2.0679(19) . ?
Co10 F1 2.0696(15) . ?
Co10 O15 2.0741(19) . ?
Co10 F3 2.0914(16) . ?
Co10 O22 2.0891(18) . ?
Co11 N11 2.085(2) . ?
Co11 N8 2.117(2) . ?
Co11 O8 2.130(2) . ?
Co11 O15 2.137(2) . ?
Co11 N15 2.156(3) . ?
Co11 O11 2.181(2) . ?
Co12 N14 2.087(2) . ?
Co12 N12 2.111(2) . ?
Co12 O12 2.126(2) . ?
Co12 O9 2.148(2) . ?
Co12 N9 2.150(3) . ?
Co12 O14 2.153(2) . ?
Cl1 C5 1.742(3) . ?
Cl2 C6 1.739(3) . ?
Cl3 C15 1.738(3) . ?
Cl4 C20 1.740(3) . ?
Cl5 C25 1.740(3) . ?
Cl6 C30 1.741(3) . ?
Cl7 C35 1.748(3) . ?
Cl8 C40 1.738(3) . ?
Cl9 C45 1.736(4) . ?
Cl10 C50 1.744(3) . ?
Cl11 C55 1.735(3) . ?
Cl12 C60 1.743(3) . ?
Cl13 C65 1.740(3) . ?
Cl14 C70 1.735(3) . ?
Cl15 C75 1.742(3) . ?
P1 O16 1.532(2) . ?
P1 O18 1.5331(19) . ?
P1 O17 1.5351(19) . ?
P1 C76 1.823(3) . ?
O1 C1 1.276(4) . ?
O2 C10 1.309(3) . ?
O3 C11 1.327(3) . ?
O4 C16 1.312(4) . ?
O5 C21 1.315(4) . ?
O6 C26 1.324(3) . ?
O7 C31 1.282(3) . ?
O8 C36 1.307(3) . ?
O9 C41 1.306(4) . ?
O10 C46 1.275(3) . ?
O11 C51 1.313(3) . ?
O12 C56 1.301(3) . ?
O13 C61 1.324(3) . ?
O14 C66 1.309(3) . ?
O15 C71 1.308(4) . ?
N1 C5 1.344(4) . ?
N1 C1 1.374(4) . ?
N2 C6 1.336(4) . ?
N2 C10 1.358(4) . ?
N3 C15 1.325(4) . ?
N3 C11 1.347(4) . ?
N4 C20 1.329(4) . ?
N4 C16 1.353(4) . ?
N5 C25 1.328(4) . ?
N5 C21 1.349(4) . ?
N6 C30 1.326(4) . ?
N6 C26 1.350(4) . ?
N7 C35 1.352(4) . ?
N7 C31 1.372(4) . ?
N8 C40 1.329(4) . ?
N8 C36 1.349(4) . ?
N9 C45 1.323(4) . ?
N9 C41 1.354(4) . ?
N10 C50 1.344(4) . ?
N10 C46 1.369(4) . ?
N11 C55 1.327(4) . ?
N11 C51 1.355(4) . ?
N12 C60 1.329(4) . ?
N12 C56 1.355(4) . ?
N13 C65 1.326(4) . ?
N13 C61 1.350(4) . ?
N14 C70 1.329(4) . ?
N14 C66 1.360(4) . ?
N15 C75 1.325(4) . ?
N15 C71 1.358(4) . ?
C1 C2 1.423(4) . ?
C2 C3 1.373(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(5) . ?
C4 H4 0.9500 . ?
C6 C7 1.361(5) . ?
C7 C8 1.394(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C11 C12 1.399(4) . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C16 C17 1.408(4) . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9500 . ?
C21 C22 1.402(4) . ?
C22 C23 1.376(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.395(4) . ?
C27 C28 1.381(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(5) . ?
C29 H29 0.9500 . ?
C31 C32 1.418(4) . ?
C32 C33 1.365(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.356(4) . ?
C34 H34 0.9500 . ?
C36 C37 1.405(4) . ?
C37 C38 1.374(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(5) . ?
C39 H39 0.9500 . ?
C41 C42 1.405(4) . ?
C42 C43 1.364(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(5) . ?
C44 H44 0.9500 . ?
C46 C47 1.424(4) . ?
C47 C48 1.370(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.402(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.364(4) . ?
C49 H49 0.9500 . ?
C51 C52 1.402(4) . ?
C52 C53 1.373(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.394(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(4) . ?
C54 H54 0.9500 . ?
C56 C57 1.409(4) . ?
C57 C58 1.371(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.399(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.369(4) . ?
C59 H59 0.9500 . ?
C61 C62 1.401(4) . ?
C62 C63 1.383(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.395(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(4) . ?
C64 H64 0.9500 . ?
C66 C67 1.400(4) . ?
C67 C68 1.381(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(4) . ?
C69 H69 0.9500 . ?
C71 C72 1.405(5) . ?
C72 C73 1.377(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.374(5) . ?
C74 H74 0.9500 . ?
C76 C79 1.535(4) . ?
C76 C77 1.530(4) . ?
C76 C78 1.531(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
O3S C6S 1.206(4) . ?
O4S C6S 1.342(4) . ?
O4S C7S 1.451(4) . ?
C5S C6S 1.490(5) . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
C7S C8S 1.502(5) . ?
C7S H7S1 0.9900 . ?
C7S H7S2 0.9900 . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
O1S C2S 1.202(14) . ?
O2S C2S 1.292(10) . ?
O2S C3S 1.415(9) . ?
C1S C2S 1.494(15) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C3S C4S 1.57(3) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
O9U C15U 1.207(12) . ?
O8U C15U 1.335(10) . ?
O8U C16U 1.483(11) . ?
C14U C15U 1.565(10) . ?
C14U H14A 0.9800 . ?
C14U H14B 0.9800 . ?
C14U H14C 0.9800 . ?
C16U C17U 1.514(13) . ?
C16U H16A 0.9900 . ?
C16U H16B 0.9900 . ?
C17U H17A 0.9800 . ?
C17U H17B 0.9800 . ?
C17U H17C 0.9800 . ?
O1V C2V 1.200(7) . ?
O2V C2V 1.325(6) . ?
O2V C3V 1.458(10) . ?
C1V C2V 1.499(8) . ?
C1V H1V1 0.9800 . ?
C1V H1V2 0.9800 . ?
C1V H1V3 0.9800 . ?
C3V C4V 1.501(11) . ?
C3V H3V1 0.9900 . ?
C3V H3V2 0.9900 . ?
C4V H4V1 0.9800 . ?
C4V H4V2 0.9800 . ?
C4V H4V3 0.9800 . ?
O1X C2X 1.217(14) . ?
O2X C2X 1.316(13) . ?
O2X C3X 1.482(12) . ?
C1X C2X 1.509(13) . ?
C1X H1X1 0.9800 . ?
C1X H1X2 0.9800 . ?
C1X H1X3 0.9800 . ?
C3X C4X 1.485(15) . ?
C3X H3X1 0.9900 . ?
C3X H3X2 0.9900 . ?
C4X H4X1 0.9800 . ?
C4X H4X2 0.9800 . ?
C4X H4X3 0.9800 . ?
