#------------------------------------------------------------------------------
#$Date: 2025-09-30 04:15:38 +0300 (Tue, 30 Sep 2025) $
#$Revision: 302302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/40/7064026.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_7064026
loop_
_publ_author_name
'Pankratz, Trey Christopher'
'Harris, Caleb F.'
'Hyland, Ethan'
'Sailer, Joshua'
'Wheaton, Amelia'
'Davies, Huw M. L.'
'Berry, John F.'
_publ_section_title
;
 Dicobalt Tetracarboxylate Complexes with Labile Axial Ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ02169C
_journal_year                    2025
_chemical_formula_moiety         'C96 H94 Co2 O13, C4 H8 O'
_chemical_formula_sum            'C100 H102 Co2 O14'
_chemical_formula_weight         1645.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-23
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2025-01-07 deposited with the CCDC.	2025-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.748(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.372(5)
_cell_length_b                   25.215(9)
_cell_length_c                   23.014(9)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100.02
_cell_measurement_theta_max      72.142
_cell_measurement_theta_min      3.504
_cell_volume                     8330(5)
_computing_cell_refinement       'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 Ver. 2013.2-0 (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.02
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60° ω and 0.6° φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            118030
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.168
_diffrn_reflns_theta_min         2.601
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           32.0
_diffrn_source_power             1.28
_diffrn_source_type              'Siemens, K FFCU 2K 90'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    3.655
_exptl_absorpt_correction_T_max  0.6064
_exptl_absorpt_correction_T_min  0.5298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8737.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         16286
_refine_ls_number_restraints     316
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0522P)²+7.4456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13193
_reflns_number_total             16286
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj02169c2.cif
_cod_data_source_block           berry899
_cod_database_code               7064026
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.711
_shelx_estimated_absorpt_t_min   0.711
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H1A-O1 \\sim H1B-O1
 with sigma of 0.01
 C82-C83 \\sim C82A-C83
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C98) = Uanis(C97)
Uanis(O14A) = Uanis(C10A) = Uanis(C97A) = Uanis(C98A) = Uanis(C99A)
Uiso(O12) = Uiso(C89) = Uiso(C90) = Uiso(C91) = Uiso(C92) = Uiso(O12A) =
Uiso(C89A) = Uiso(C90A) = Uiso(C91A) = Uiso(C92A) = Uiso(O12B) = Uiso(C89B) =
Uiso(C90B) = Uiso(C91B) = Uiso(C92B)
Uiso(O13A) = Uiso(C93B) = Uiso(C93A) = Uiso(C94A) = Uiso(C95A) = Uiso(C96A)
Uanis(O13) = Uanis(C93) = Uanis(C94) = Uanis(C95) = Uanis(C96)
Uiso(C82A) = Uiso(C84A)
Uanis(C84) = Uanis(C82)
4. Same fragment restrains
{O12, C89, C90, C91, C92} sigma for 1-2: 0.01, 1-3: 0.02
{O12A, C89A, C90A, C91A, C92A} sigma for 1-2: 0.01, 1-3: 0.02
{O12B, C89B, C90B, C91B, C92B} sigma for 1-2: 0.01, 1-3: 0.02
{O13A, C93B, C94A, C95A, C96A} sigma for 1-2: 0.01, 1-3: 0.02
{O13A, C93A, C94A, C95A, C96A} sigma for 1-2: 0.01, 1-3: 0.02
{O13, C93, C94, C95, C96} sigma for 1-2: 0.01, 1-3: 0.02
{O14A, C97A, C98A, C99A, C10A} sigma for 1-2: 0.01, 1-3: 0.02
{O14, C100, C99, C98, C97} sigma for 1-2: 0.01, 1-3: 0.02
as in
{O11, C85, C86, C87, C88}
5. Others
 1*[Sof(O12)+Sof(C89)+Sof(H89A)+Sof(H89B)+Sof(C90)+Sof(H90A)+Sof(H90B)+
 Sof(C91)+Sof(H91A)+Sof(H91B)+Sof(C92)+Sof(H92A)+Sof(H92B)]+1*[Sof(O12A)+
 Sof(C89A)+Sof(H89C)+Sof(H89D)+Sof(C90A)+Sof(H90C)+Sof(H90D)+Sof(C91A)+
 Sof(H91C)+Sof(H91D)+Sof(C92A)+Sof(H92C)+Sof(H92D)]+1*[Sof(O12B)+Sof(C89B)+
 Sof(H89E)+Sof(H89F)+Sof(C90B)+Sof(H90E)+Sof(H90F)+Sof(C91B)+Sof(H91E)+
 Sof(H91F)+Sof(C92B)+Sof(H92E)+Sof(H92F)]=1 with esd of 0
 -1*[Sof(O13)+Sof(C93)+Sof(H93A)+Sof(H93B)+Sof(C94)+Sof(H94A)+Sof(H94B)+
 Sof(C95)+Sof(H95A)+Sof(H95B)+Sof(C96)+Sof(H96A)+Sof(H96B)+Sof(O13A)+Sof(C94A)+
 Sof(C95A)+Sof(H95C)+Sof(H95D)+Sof(C96A)+Sof(H96C)+Sof(H96D)]+1*[Sof(C93A)+
 Sof(H93C)+Sof(H93D)+Sof(H94C)+Sof(H94D)]+1*[Sof(H94E)+Sof(H94F)+Sof(C93B)+
 Sof(H93E)+Sof(H93F)]=0 with esd of 0
 Sof(H81C)=Sof(H81D)=Sof(H83C)=Sof(H83D)=Sof(C82A)=Sof(H82C)=Sof(H82D)=
 Sof(C84A)=Sof(H84C)=Sof(H84D)=1-FVAR(1)
 Sof(H81A)=Sof(H81B)=Sof(H83A)=Sof(H83B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C84)=
 Sof(H84A)=Sof(H84B)=FVAR(1)
 Sof(O12)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(C91)=
 Sof(H91A)=Sof(H91B)=Sof(C92)=Sof(H92A)=Sof(H92B)=FVAR(2)
 Sof(O12A)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=
 Sof(C91A)=Sof(H91C)=Sof(H91D)=Sof(C92A)=Sof(H92C)=Sof(H92D)=FVAR(3)
 Sof(O12B)=Sof(C89B)=Sof(H89E)=Sof(H89F)=Sof(C90B)=Sof(H90E)=Sof(H90F)=
 Sof(C91B)=Sof(H91E)=Sof(H91F)=Sof(C92B)=Sof(H92E)=Sof(H92F)=FVAR(4)
 Sof(O13)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(C95)=
 Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=1-FVAR(5)
 Sof(O13A)=Sof(C94A)=Sof(C95A)=Sof(H95C)=Sof(H95D)=Sof(C96A)=Sof(H96C)=
 Sof(H96D)=FVAR(5)
 Sof(C93A)=Sof(H93C)=Sof(H93D)=Sof(H94C)=Sof(H94D)=FVAR(6)
 Sof(H94E)=Sof(H94F)=Sof(C93B)=Sof(H93E)=Sof(H93F)=FVAR(7)
 Sof(O14A)=Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98C)=Sof(H98D)=
 Sof(C99A)=Sof(H99C)=Sof(H99D)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(8)
 Sof(O14)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C98)=
 Sof(H98A)=Sof(H98B)=Sof(C97)=Sof(H97A)=Sof(H97B)=FVAR(8)
6.a Secondary CH2 refined with riding coordinates:
 C81(H81A,H81B), C81(H81C,H81D), C83(H83A,H83B), C83(H83C,H83D), C82(H82A,
 H82B), C84(H84A,H84B), C82A(H82C,H82D), C84A(H84C,H84D), C85(H85A,H85B),
 C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,H89B), C90(H90A,H90B),
  C91(H91A,H91B), C92(H92A,H92B), C89A(H89C,H89D), C90A(H90C,H90D), C91A(H91C,
 H91D), C92A(H92C,H92D), C89B(H89E,H89F), C90B(H90E,H90F), C91B(H91E,H91F),
 C92B(H92E,H92F), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,
 H96B), C93A(H93C,H93D), C94A(H94E,H94F), C94A(H94C,H94D), C95A(H95C,H95D),
 C96A(H96C,H96D), C93B(H93E,H93F), C100(H10A,H10B), C99(H99A,H99B), C98(H98A,
 H98B), C97(H97A,H97B), C97A(H97C,H97D), C98A(H98C,H98D), C99A(H99C,H99D),
 C10A(H10C,H10D)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C44(H44),
  C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C64(H64),
  C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72),
 C73(H73), C74(H74), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.62471(2) 0.33320(2) 0.20954(2) 0.01442(9) Uani 1 1 d . . . . .
Co2 Co 0.81081(3) 0.34277(2) 0.31207(2) 0.01538(9) Uani 1 1 d . . . . .
O1 O 0.72229(11) 0.29326(7) 0.26198(7) 0.0172(3) Uani 1 1 d D . . . .
H1A H 0.6996(18) 0.2751(10) 0.2922(10) 0.021 Uiso 1 1 d D U . . .
H1B H 0.7437(18) 0.2713(10) 0.2346(10) 0.021 Uiso 1 1 d D U . . .
O2 O 0.58377(11) 0.37956(6) 0.27675(7) 0.0201(4) Uani 1 1 d . . . . .
O3 O 0.70811(11) 0.39220(7) 0.33762(8) 0.0219(4) Uani 1 1 d . . . . .
O4 O 0.72022(11) 0.38564(6) 0.17546(7) 0.0185(3) Uani 1 1 d . . . . .
O5 O 0.83954(11) 0.39098(7) 0.24172(7) 0.0201(4) Uani 1 1 d . . . . .
O6 O 0.65083(11) 0.28411(6) 0.14042(7) 0.0171(3) Uani 1 1 d . . . . .
O7 O 0.77270(12) 0.23772(7) 0.17751(8) 0.0251(4) Uani 1 1 d . . . . .
O8 O 0.78954(11) 0.29438(6) 0.38502(7) 0.0186(3) Uani 1 1 d . . . . .
O9 O 0.66917(12) 0.24568(7) 0.35016(8) 0.0271(4) Uani 1 1 d . . . . .
O10 O 0.51595(11) 0.27857(7) 0.23226(8) 0.0214(4) Uani 1 1 d . . . . .
C1 C 0.62709(16) 0.40197(9) 0.31895(10) 0.0173(5) Uani 1 1 d . . . . .
C2 C 0.57135(16) 0.44599(9) 0.35061(11) 0.0179(5) Uani 1 1 d . . . . .
C3 C 0.47610(17) 0.42081(10) 0.36210(11) 0.0205(5) Uani 1 1 d . . . . .
C4 C 0.47285(18) 0.37309(10) 0.39249(11) 0.0223(5) Uani 1 1 d . . . . .
H4 H 0.529251 0.357308 0.407113 0.027 Uiso 1 1 calc R U . . .
C5 C 0.38860(19) 0.34816(11) 0.40179(12) 0.0287(6) Uani 1 1 d . . . . .
H5 H 0.387631 0.315774 0.422835 0.034 Uiso 1 1 calc R U . . .
C6 C 0.30625(19) 0.37062(13) 0.38034(13) 0.0345(7) Uani 1 1 d . . . . .
H6 H 0.248684 0.353228 0.385771 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3077(2) 0.41828(14) 0.35105(14) 0.0401(8) Uani 1 1 d . . . . .
H7 H 0.250923 0.434005 0.336897 0.048 Uiso 1 1 calc R U . . .
C8 C 0.39187(19) 0.44336(12) 0.34219(12) 0.0303(6) Uani 1 1 d . . . . .
H8 H 0.392088 0.476354 0.322272 0.036 Uiso 1 1 calc R U . . .
C9 C 0.55697(17) 0.49442(10) 0.30986(11) 0.0216(5) Uani 1 1 d . . . . .
C10 C 0.54685(17) 0.49003(10) 0.24919(11) 0.0224(5) Uani 1 1 d . . . . .
H10 H 0.553923 0.456429 0.231262 0.027 Uiso 1 1 calc R U . . .
C11 C 0.52665(19) 0.53418(11) 0.21513(12) 0.0297(6) Uani 1 1 d . . . . .
H11 H 0.519912 0.530516 0.174064 0.036 Uiso 1 1 calc R U . . .
C12 C 0.5162(2) 0.58338(12) 0.24005(14) 0.0429(8) Uani 1 1 d . . . . .
H12 H 0.502134 0.613476 0.216404 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5264(3) 0.58848(12) 0.30002(15) 0.0501(9) Uani 1 1 d . . . . .
H13 H 0.520110 0.622297 0.317603 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5458(2) 0.54428(11) 0.33433(13) 0.0351(7) Uani 1 1 d . . . . .
H14 H 0.551530 0.548149 0.375407 0.042 Uiso 1 1 calc R U . . .
C15 C 0.62508(16) 0.46346(9) 0.40706(11) 0.0177(5) Uani 1 1 d . . . . .
C16 C 0.58804(17) 0.46044(9) 0.46145(11) 0.0196(5) Uani 1 1 d . . . . .
H16 H 0.527552 0.445960 0.464992 0.024 Uiso 1 1 calc R U . . .
C17 C 0.63813(18) 0.47835(9) 0.51116(11) 0.0234(5) Uani 1 1 d . . . . .
H17 H 0.611406 0.475843 0.548025 0.028 Uiso 1 1 calc R U . . .
C18 C 0.72602(18) 0.49962(10) 0.50722(12) 0.0260(6) Uani 1 1 d . . . . .
H18 H 0.760432 0.511269 0.541126 0.031 Uiso 1 1 calc R U . . .
C19 C 0.76344(18) 0.50374(10) 0.45271(12) 0.0274(6) Uani 1 1 d . . . . .
H19 H 0.823485 0.518840 0.449286 0.033 Uiso 1 1 calc R U . . .
C20 C 0.71384(18) 0.48600(10) 0.40352(12) 0.0245(5) Uani 1 1 d . . . . .
H20 H 0.740368 0.489147 0.366652 0.029 Uiso 1 1 calc R U . . .
C21 C 0.79736(16) 0.40309(9) 0.19423(10) 0.0162(5) Uani 1 1 d . . . . .
C22 C 0.85069(16) 0.44456(9) 0.15696(10) 0.0173(5) Uani 1 1 d . . . . .
C23 C 0.80449(16) 0.45680(9) 0.09640(11) 0.0181(5) Uani 1 1 d . . . . .
C24 C 0.70940(17) 0.46937(10) 0.09053(12) 0.0229(5) Uani 1 1 d . . . . .
H24 H 0.671335 0.465026 0.122818 0.027 Uiso 1 1 calc R U . . .
C25 C 0.67021(19) 0.48805(11) 0.03818(12) 0.0288(6) Uani 1 1 d . . . . .
H25 H 0.605537 0.495934 0.034889 0.035 Uiso 1 1 calc R U . . .
C26 C 0.7246(2) 0.49533(10) -0.00943(12) 0.0288(6) Uani 1 1 d . . . . .
H26 H 0.697524 0.508293 -0.045138 0.035 Uiso 1 1 calc R U . . .
C27 C 0.81838(19) 0.48350(10) -0.00428(11) 0.0249(5) Uani 1 1 d . . . . .
H27 H 0.856217 0.488376 -0.036589 0.030 Uiso 1 1 calc R U . . .
C28 C 0.85773(17) 0.46447(9) 0.04808(11) 0.0204(5) Uani 1 1 d . . . . .
H28 H 0.922406 0.456526 0.050937 0.025 Uiso 1 1 calc R U . . .
C29 C 0.94804(16) 0.42006(9) 0.15213(11) 0.0180(5) Uani 1 1 d . . . . .
C30 C 0.95803(17) 0.37560(9) 0.11650(11) 0.0202(5) Uani 1 1 d . . . . .
H30 H 0.905307 0.362274 0.094692 0.024 Uiso 1 1 calc R U . . .
C31 C 1.04371(18) 0.35061(10) 0.11246(12) 0.0240(5) Uani 1 1 d . . . . .
H31 H 1.049382 0.320783 0.087659 0.029 Uiso 1 1 calc R U . . .
C32 C 1.12090(17) 0.36929(10) 0.14471(12) 0.0261(6) Uani 1 1 d . . . . .
H32 H 1.179591 0.352332 0.142166 0.031 Uiso 1 1 calc R U . . .
C33 C 1.11173(18) 0.41279(11) 0.18057(12) 0.0271(6) Uani 1 1 d . . . . .
H33 H 1.164376 0.425528 0.202904 0.033 Uiso 1 1 calc R U . . .
C34 C 1.02605(17) 0.43811(10) 0.18430(11) 0.0225(5) Uani 1 1 d . . . . .
H34 H 1.020893 0.468010 0.209055 0.027 Uiso 1 1 calc R U . . .
C35 C 0.85013(16) 0.49874(9) 0.18796(11) 0.0184(5) Uani 1 1 d . . . . .
C36 C 0.89964(17) 0.54111(10) 0.16544(11) 0.0217(5) Uani 1 1 d . . . . .
H36 H 0.940636 0.534792 0.135009 0.026 Uiso 1 1 calc R U . . .
C37 C 0.89013(18) 0.59216(10) 0.18659(12) 0.0254(6) Uani 1 1 d . . . . .
H37 H 0.924840 0.620315 0.170787 0.031 Uiso 1 1 calc R U . . .
C38 C 0.83008(19) 0.60239(10) 0.23080(12) 0.0275(6) Uani 1 1 d . . . . .
H38 H 0.822802 0.637428 0.245065 0.033 Uiso 1 1 calc R U . . .
C39 C 0.78094(19) 0.56059(11) 0.25376(12) 0.0290(6) Uani 1 1 d . . . . .
H39 H 0.739638 0.567055 0.283988 0.035 Uiso 1 1 calc R U . . .
C40 C 0.79161(17) 0.50930(10) 0.23289(11) 0.0230(5) Uani 1 1 d . . . . .
H40 H 0.758368 0.481024 0.249624 0.028 Uiso 1 1 calc R U . . .
C41 C 0.71660(15) 0.25099(9) 0.13688(10) 0.0163(5) Uani 1 1 d . . . . .
C42 C 0.72145(15) 0.22159(9) 0.07768(11) 0.0162(5) Uani 1 1 d . . . . .
C43 C 0.63712(15) 0.18377(9) 0.08035(10) 0.0159(5) Uani 1 1 d . . . . .
C44 C 0.64219(16) 0.13971(9) 0.11704(11) 0.0198(5) Uani 1 1 d . . . . .
H44 H 0.699604 0.131108 0.136996 0.024 Uiso 1 1 calc R U . . .
C45 C 0.56420(17) 0.10817(10) 0.12478(12) 0.0231(5) Uani 1 1 d . . . . .
H45 H 0.568844 0.078019 0.149500 0.028 Uiso 1 1 calc R U . . .
C46 C 0.47965(17) 0.12077(10) 0.09640(11) 0.0238(5) Uani 1 1 d . . . . .
H46 H 0.426401 0.099222 0.101378 0.029 Uiso 1 1 calc R U . . .
C47 C 0.47362(17) 0.16493(10) 0.06084(11) 0.0219(5) Uani 1 1 d . . . . .
H47 H 0.415688 0.174073 0.041847 0.026 Uiso 1 1 calc R U . . .
C48 C 0.55177(16) 0.19605(10) 0.05269(11) 0.0198(5) Uani 1 1 d . . . . .
H48 H 0.546759 0.226126 0.027874 0.024 Uiso 1 1 calc R U . . .
C49 C 0.71402(15) 0.25919(9) 0.02521(11) 0.0173(5) Uani 1 1 d . . . . .
C50 C 0.70495(16) 0.23713(10) -0.03035(11) 0.0212(5) Uani 1 1 d . . . . .
H50 H 0.697126 0.199877 -0.034344 0.025 Uiso 1 1 calc R U . . .
C51 C 0.70710(17) 0.26833(11) -0.07992(11) 0.0247(5) Uani 1 1 d . . . . .
H51 H 0.701294 0.252424 -0.117339 0.030 Uiso 1 1 calc R U . . .
C52 C 0.71778(16) 0.32299(11) -0.07468(12) 0.0249(6) Uani 1 1 d . . . . .
H52 H 0.719061 0.344605 -0.108448 0.030 Uiso 1 1 calc R U . . .
C53 C 0.72653(16) 0.34563(10) -0.01992(12) 0.0232(5) Uani 1 1 d . . . . .
H53 H 0.733631 0.382952 -0.016168 0.028 Uiso 1 1 calc R U . . .
C54 C 0.72502(15) 0.31423(9) 0.02959(11) 0.0182(5) Uani 1 1 d . . . . .
H54 H 0.731535 0.330299 0.066897 0.022 Uiso 1 1 calc R U . . .
C55 C 0.81461(16) 0.19254(9) 0.07199(10) 0.0167(5) Uani 1 1 d . . . . .
C56 C 0.81931(16) 0.14167(9) 0.04942(11) 0.0178(5) Uani 1 1 d . . . . .
H56 H 0.763453 0.122657 0.040267 0.021 Uiso 1 1 calc R U . . .
C57 C 0.90500(17) 0.11812(9) 0.04001(11) 0.0206(5) Uani 1 1 d . . . . .
H57 H 0.907106 0.083071 0.024978 0.025 Uiso 1 1 calc R U . . .
C58 C 0.98694(17) 0.14543(10) 0.05241(11) 0.0219(5) Uani 1 1 d . . . . .
H58 H 1.045284 0.129153 0.046315 0.026 Uiso 1 1 calc R U . . .
C59 C 0.98338(17) 0.19681(10) 0.07384(12) 0.0228(5) Uani 1 1 d . . . . .
H59 H 1.039413 0.216009 0.081855 0.027 Uiso 1 1 calc R U . . .
C60 C 0.89818(16) 0.22016(9) 0.08356(11) 0.0197(5) Uani 1 1 d . . . . .
H60 H 0.896375 0.255337 0.098245 0.024 Uiso 1 1 calc R U . . .
C61 C 0.72736(15) 0.25945(9) 0.38945(11) 0.0174(5) Uani 1 1 d . . . . .
C62 C 0.72877(15) 0.22750(9) 0.44769(10) 0.0163(5) Uani 1 1 d . . . . .
C63 C 0.63817(15) 0.19523(9) 0.45257(10) 0.0163(5) Uani 1 1 d . . . . .
C64 C 0.55297(16) 0.22177(10) 0.44582(12) 0.0221(5) Uani 1 1 d . . . . .
H64 H 0.552452 0.258780 0.438060 0.026 Uiso 1 1 calc R U . . .
C65 C 0.46895(17) 0.19508(10) 0.45025(12) 0.0249(6) Uani 1 1 d . . . . .
H65 H 0.411771 0.213860 0.445638 0.030 Uiso 1 1 calc R U . . .
C66 C 0.46866(17) 0.14104(10) 0.46141(11) 0.0231(5) Uani 1 1 d . . . . .
H66 H 0.411458 0.122351 0.463104 0.028 Uiso 1 1 calc R U . . .
C67 C 0.55237(17) 0.11468(10) 0.47003(11) 0.0223(5) Uani 1 1 d . . . . .
H67 H 0.552601 0.077815 0.478532 0.027 Uiso 1 1 calc R U . . .
C68 C 0.63647(16) 0.14160(9) 0.46639(11) 0.0198(5) Uani 1 1 d . . . . .
H68 H 0.693436 0.123063 0.473438 0.024 Uiso 1 1 calc R U . . .
C69 C 0.73703(15) 0.26220(9) 0.50240(11) 0.0166(5) Uani 1 1 d . . . . .
C70 C 0.72632(15) 0.31731(9) 0.50195(11) 0.0196(5) Uani 1 1 d . . . . .
H70 H 0.716921 0.335458 0.465978 0.023 Uiso 1 1 calc R U . . .
C71 C 0.72931(16) 0.34582(10) 0.55390(12) 0.0244(6) Uani 1 1 d . . . . .
H71 H 0.722560 0.383287 0.552897 0.029 Uiso 1 1 calc R U . . .
C72 C 0.74198(17) 0.32028(11) 0.60687(12) 0.0265(6) Uani 1 1 d . . . . .
H72 H 0.743612 0.339929 0.642127 0.032 Uiso 1 1 calc R U . . .
C73 C 0.75230(18) 0.26550(11) 0.60780(12) 0.0257(5) Uani 1 1 d . . . . .
H73 H 0.761300 0.247503 0.643894 0.031 Uiso 1 1 calc R U . . .
C74 C 0.74953(16) 0.23717(10) 0.55650(11) 0.0205(5) Uani 1 1 d . . . . .
H74 H 0.756266 0.199709 0.557906 0.025 Uiso 1 1 calc R U . . .
C75 C 0.81511(15) 0.19229(9) 0.44068(10) 0.0161(5) Uani 1 1 d . . . . .
C76 C 0.81029(17) 0.15073(10) 0.40098(12) 0.0253(6) Uani 1 1 d . . . . .
H76 H 0.752984 0.143297 0.380290 0.030 Uiso 1 1 calc R U . . .
C77 C 0.88780(19) 0.12003(11) 0.39115(14) 0.0334(7) Uani 1 1 d . . . . .
H77 H 0.882606 0.090760 0.365205 0.040 Uiso 1 1 calc R U . . .
C78 C 0.97299(18) 0.13179(10) 0.41901(13) 0.0276(6) Uani 1 1 d . . . . .
H78 H 1.026305 0.110871 0.412058 0.033 Uiso 1 1 calc R U . . .
C79 C 0.97957(17) 0.17411(10) 0.45688(11) 0.0236(5) Uani 1 1 d . . . . .
H79 H 1.037970 0.182902 0.475490 0.028 Uiso 1 1 calc R U . . .
C80 C 0.90074(16) 0.20413(9) 0.46799(11) 0.0193(5) Uani 1 1 d . . . . .
H80 H 0.905802 0.232950 0.494541 0.023 Uiso 1 1 calc R U . . .
C81 C 0.46494(18) 0.28096(11) 0.28509(12) 0.0257(6) Uani 1 1 d . . . . .
H81A H 0.440047 0.317046 0.291111 0.031 Uiso 0.776(7) 1 calc R U P A 1
H81B H 0.505443 0.271012 0.319372 0.031 Uiso 0.776(7) 1 calc R U P A 1
H81C H 0.406622 0.301478 0.278706 0.031 Uiso 0.224(7) 1 calc R U P A 2
H81D H 0.503143 0.297631 0.317040 0.031 Uiso 0.224(7) 1 calc R U P A 2
C83 C 0.4327(2) 0.19834(12) 0.23933(14) 0.0373(7) Uani 1 1 d D . . . .
H83A H 0.459826 0.170194 0.264890 0.045 Uiso 0.776(7) 1 calc R U P A 1
H83B H 0.386771 0.182079 0.211233 0.045 Uiso 0.776(7) 1 calc R U P A 1
H83C H 0.365686 0.195458 0.227553 0.045 Uiso 0.224(7) 1 calc R U P A 2
H83D H 0.459784 0.162242 0.239659 0.045 Uiso 0.224(7) 1 calc R U P A 2
C82 C 0.3866(3) 0.24134(14) 0.27531(18) 0.0345(9) Uani 0.776(7) 1 d D . P A 1
H82A H 0.332623 0.257425 0.253524 0.041 Uiso 0.776(7) 1 calc R U P A 1
H82B H 0.365973 0.226970 0.312605 0.041 Uiso 0.776(7) 1 calc R U P A 1
C84 C 0.5081(3) 0.22690(18) 0.2078(2) 0.0345(9) Uani 0.776(7) 1 d . . P A 1
H84A H 0.568013 0.207713 0.213108 0.041 Uiso 0.776(7) 1 calc R U P A 1
H84B H 0.491189 0.229085 0.165697 0.041 Uiso 0.776(7) 1 calc R U P A 1
C82A C 0.4436(7) 0.2223(4) 0.2994(4) 0.016(2) Uiso 0.224(7) 1 d D . P A 2
H82C H 0.495633 0.205692 0.322573 0.019 Uiso 0.224(7) 1 calc R U P A 2
H82D H 0.385602 0.218983 0.320710 0.019 Uiso 0.224(7) 1 calc R U P A 2
C84A C 0.4821(9) 0.2332(5) 0.1956(6) 0.016(2) Uiso 0.224(7) 1 d . . P A 2
H84C H 0.534558 0.214058 0.178746 0.019 Uiso 0.224(7) 1 calc R U P A 2
H84D H 0.438329 0.245236 0.163780 0.019 Uiso 0.224(7) 1 calc R U P A 2
O11 O 0.51938(11) 0.37349(7) 0.15841(7) 0.0202(4) Uani 1 1 d D . . . .
C85 C 0.42402(16) 0.37900(10) 0.17500(12) 0.0249(6) Uani 1 1 d D . . . .
H85A H 0.421399 0.393102 0.215031 0.030 Uiso 1 1 calc R U . . .
H85B H 0.391039 0.344536 0.172691 0.030 Uiso 1 1 calc R U . . .
C86 C 0.38184(18) 0.41820(11) 0.13060(12) 0.0285(6) Uani 1 1 d D . . . .
H86A H 0.314866 0.410767 0.122363 0.034 Uiso 1 1 calc R U . . .
H86B H 0.388916 0.455109 0.144784 0.034 Uiso 1 1 calc R U . . .
C87 C 0.4371(2) 0.40939(13) 0.07664(12) 0.0362(7) Uani 1 1 d D . . . .
H87A H 0.464181 0.443137 0.063377 0.043 Uiso 1 1 calc R U . . .
H87B H 0.396877 0.394393 0.044603 0.043 Uiso 1 1 calc R U . . .
C88 C 0.51373(18) 0.37033(11) 0.09560(11) 0.0266(6) Uani 1 1 d D . . . .
H88A H 0.497444 0.333932 0.082573 0.032 Uiso 1 1 calc R U . . .
H88B H 0.573746 0.380487 0.079357 0.032 Uiso 1 1 calc R U . . .
O12 O 0.9093(10) 0.3882(6) 0.3626(4) 0.0261(4) Uiso 0.446(3) 1 d D . P B 1
C89 C 0.9175(4) 0.3885(3) 0.4257(3) 0.0261(4) Uiso 0.446(3) 1 d D . P B 1
H89A H 0.912780 0.352360 0.442000 0.031 Uiso 0.446(3) 1 calc R U P B 1
H89B H 0.869996 0.411635 0.442479 0.031 Uiso 0.446(3) 1 calc R U P B 1
C90 C 1.0179(4) 0.4118(3) 0.4358(3) 0.0261(4) Uiso 0.446(3) 1 d D . P B 1
H90A H 1.029494 0.424357 0.476291 0.031 Uiso 0.446(3) 1 calc R U P B 1
H90B H 1.066408 0.385858 0.426110 0.031 Uiso 0.446(3) 1 calc R U P B 1
C91 C 1.0124(4) 0.4567(2) 0.3937(3) 0.0261(4) Uiso 0.446(3) 1 d D . P B 1
H91A H 1.074868 0.471013 0.386312 0.031 Uiso 0.446(3) 1 calc R U P B 1
H91B H 0.972218 0.485621 0.407226 0.031 Uiso 0.446(3) 1 calc R U P B 1
C92 C 0.9692(5) 0.4292(3) 0.3405(2) 0.0261(4) Uiso 0.446(3) 1 d D . P B 1
H92A H 0.932431 0.454621 0.315983 0.031 Uiso 0.446(3) 1 calc R U P B 1
H92B H 1.017995 0.413406 0.317014 0.031 Uiso 0.446(3) 1 calc R U P B 1
O12A O 0.9024(10) 0.3928(5) 0.3639(4) 0.0261(4) Uiso 0.302(3) 1 d D . P B 2
C89A C 0.9342(7) 0.3814(3) 0.4228(4) 0.0261(4) Uiso 0.302(3) 1 d D . P B 2
H89C H 0.972821 0.348899 0.424475 0.031 Uiso 0.302(3) 1 calc R U P B 2
H89D H 0.880787 0.376490 0.447872 0.031 Uiso 0.302(3) 1 calc R U P B 2
C90A C 0.9920(6) 0.4298(4) 0.4425(3) 0.0261(4) Uiso 0.302(3) 1 d D . P B 2
H90C H 0.952972 0.456944 0.460579 0.031 Uiso 0.302(3) 1 calc R U P B 2
H90D H 1.043678 0.419642 0.470274 0.031 Uiso 0.302(3) 1 calc R U P B 2
C91A C 1.0281(5) 0.4492(4) 0.3859(4) 0.0261(4) Uiso 0.302(3) 1 d D . P B 2
H91C H 1.048324 0.486746 0.388513 0.031 Uiso 0.302(3) 1 calc R U P B 2
H91D H 1.080266 0.427114 0.373101 0.031 Uiso 0.302(3) 1 calc R U P B 2
C92A C 0.9429(6) 0.4428(3) 0.3466(3) 0.0261(4) Uiso 0.302(3) 1 d D . P B 2
H92C H 0.898808 0.472451 0.351826 0.031 Uiso 0.302(3) 1 calc R U P B 2
H92D H 0.959388 0.441676 0.305341 0.031 Uiso 0.302(3) 1 calc R U P B 2
O12B O 0.9143(10) 0.3846(8) 0.3619(5) 0.0261(4) Uiso 0.252(3) 1 d D . P B 3
C89B C 0.9497(7) 0.3701(4) 0.4192(4) 0.0261(4) Uiso 0.252(3) 1 d D . P B 3
H89E H 0.959683 0.331316 0.421550 0.031 Uiso 0.252(3) 1 calc R U P B 3
H89F H 0.904779 0.380314 0.448512 0.031 Uiso 0.252(3) 1 calc R U P B 3
C90B C 1.0418(7) 0.3993(4) 0.4308(4) 0.0261(4) Uiso 0.252(3) 1 d D . P B 3
H90E H 1.042859 0.417455 0.468951 0.031 Uiso 0.252(3) 1 calc R U P B 3
H90F H 1.094905 0.374259 0.430503 0.031 Uiso 0.252(3) 1 calc R U P B 3
C91B C 1.0467(7) 0.4377(4) 0.3836(4) 0.0261(4) Uiso 0.252(3) 1 d D . P B 3
H91E H 1.111702 0.442719 0.372290 0.031 Uiso 0.252(3) 1 calc R U P B 3
H91F H 1.020814 0.472389 0.394850 0.031 Uiso 0.252(3) 1 calc R U P B 3
C92B C 0.9887(7) 0.4129(4) 0.3355(4) 0.0261(4) Uiso 0.252(3) 1 d D . P B 3
H92E H 0.962808 0.440566 0.308805 0.031 Uiso 0.252(3) 1 calc R U P B 3
H92F H 1.026713 0.388267 0.313107 0.031 Uiso 0.252(3) 1 calc R U P B 3
O13 O 0.9258(6) 0.2952(3) 0.2912(4) 0.0284(5) Uani 0.586(3) 1 d D . P B 1
C93 C 0.9745(3) 0.25815(19) 0.32878(19) 0.0284(5) Uani 0.586(3) 1 d D . P B 1
H93A H 0.932864 0.228869 0.339625 0.034 Uiso 0.586(3) 1 calc R U P B 1
H93B H 0.999091 0.275909 0.364681 0.034 Uiso 0.586(3) 1 calc R U P B 1
C94 C 1.0540(3) 0.2373(2) 0.29341(18) 0.0284(5) Uani 0.586(3) 1 d D . P B 1
H94A H 1.110737 0.259256 0.299626 0.034 Uiso 0.586(3) 1 calc R U P B 1
H94B H 1.069129 0.200014 0.303591 0.034 Uiso 0.586(3) 1 calc R U P B 1
C95 C 1.0149(3) 0.24176(18) 0.23161(18) 0.0284(5) Uani 0.586(3) 1 d D . P B 1
H95A H 1.065191 0.243727 0.203781 0.034 Uiso 0.586(3) 1 calc R U P B 1
H95B H 0.973726 0.211389 0.221174 0.034 Uiso 0.586(3) 1 calc R U P B 1
C96 C 0.9607(3) 0.29284(18) 0.2327(2) 0.0284(5) Uani 0.586(3) 1 d D . P B 1
H96A H 1.001450 0.323558 0.225495 0.034 Uiso 0.586(3) 1 calc R U P B 1
H96B H 0.908612 0.292525 0.202966 0.034 Uiso 0.586(3) 1 calc R U P B 1
O13A O 0.9254(8) 0.2951(4) 0.2924(5) 0.0286(8) Uiso 0.414(3) 1 d D . P B 2
C93A C 0.9820(7) 0.3053(4) 0.2435(5) 0.0286(8) Uiso 0.229(3) 1 d D . P B 4
H93C H 1.001899 0.342824 0.242814 0.034 Uiso 0.229(3) 1 calc R U P B 4
H93D H 0.947342 0.296894 0.206396 0.034 Uiso 0.229(3) 1 calc R U P B 4
C94A C 1.0657(4) 0.2685(2) 0.2531(3) 0.0286(8) Uiso 0.414(3) 1 d D . P B 2
H94E H 1.059006 0.264787 0.210326 0.034 Uiso 0.185(3) 1 calc R U P C 5
H94F H 1.132676 0.272302 0.264574 0.034 Uiso 0.185(3) 1 calc R U P C 5
H94C H 1.092074 0.258452 0.215740 0.034 Uiso 0.229(3) 1 calc R U P B 4
H94D H 1.114985 0.285405 0.278353 0.034 Uiso 0.229(3) 1 calc R U P B 4
C95A C 1.0249(4) 0.2210(2) 0.2826(3) 0.0286(8) Uiso 0.414(3) 1 d D . P B 2
H95C H 1.014735 0.191500 0.254630 0.034 Uiso 0.414(3) 1 calc R U P B 2
H95D H 1.067139 0.208624 0.315106 0.034 Uiso 0.414(3) 1 calc R U P B 2
C96A C 0.9359(4) 0.2391(2) 0.3045(3) 0.0286(8) Uiso 0.414(3) 1 d D . P B 2
H96C H 0.883744 0.219177 0.285139 0.034 Uiso 0.414(3) 1 calc R U P B 2
H96D H 0.934864 0.232802 0.346875 0.034 Uiso 0.414(3) 1 calc R U P B 2
C93B C 1.0115(8) 0.3160(3) 0.2732(7) 0.0286(8) Uiso 0.185(3) 1 d D . P B 5
H93E H 1.046186 0.334470 0.305380 0.034 Uiso 0.185(3) 1 calc R U P C 5
H93F H 0.999872 0.341326 0.240746 0.034 Uiso 0.185(3) 1 calc R U P C 5
O14 O 0.1904(3) 0.51385(15) 0.26826(17) 0.0432(12) Uani 0.559(5) 1 d D . P D 1
C100 C 0.2721(3) 0.5180(2) 0.2361(2) 0.0372(14) Uani 0.559(5) 1 d D . P D 1
H10A H 0.297995 0.482542 0.228050 0.045 Uiso 0.559(5) 1 calc R U P D 1
H10B H 0.320300 0.539434 0.257456 0.045 Uiso 0.559(5) 1 calc R U P D 1
C99 C 0.2385(4) 0.5456(2) 0.1798(2) 0.0450(16) Uani 0.559(5) 1 d D . P D 1
H99A H 0.208918 0.520062 0.151885 0.054 Uiso 0.559(5) 1 calc R U P D 1
H99B H 0.290372 0.563721 0.161161 0.054 Uiso 0.559(5) 1 calc R U P D 1
C98 C 0.1668(5) 0.5858(3) 0.2012(3) 0.0522(17) Uani 0.559(5) 1 d D . P D 1
H98A H 0.194879 0.621472 0.206508 0.063 Uiso 0.559(5) 1 calc R U P D 1
H98B H 0.111891 0.588401 0.173695 0.063 Uiso 0.559(5) 1 calc R U P D 1
C97 C 0.1401(6) 0.5623(3) 0.2596(3) 0.0522(17) Uani 0.559(5) 1 d D . P D 1
H97A H 0.156279 0.587446 0.291600 0.063 Uiso 0.559(5) 1 calc R U P D 1
H97B H 0.072217 0.555510 0.259106 0.063 Uiso 0.559(5) 1 calc R U P D 1
O14A O 0.1651(4) 0.5637(3) 0.1971(3) 0.0560(13) Uani 0.441(5) 1 d D . P D 2
C97A C 0.2678(5) 0.5594(4) 0.2070(3) 0.0560(13) Uani 0.441(5) 1 d D . P D 2
H97C H 0.300407 0.578503 0.176416 0.067 Uiso 0.441(5) 1 calc R U P D 2
H97D H 0.287614 0.521770 0.207194 0.067 Uiso 0.441(5) 1 calc R U P D 2
C98A C 0.2881(5) 0.5847(3) 0.2663(3) 0.0560(13) Uani 0.441(5) 1 d D . P D 2
H98C H 0.342827 0.567803 0.286387 0.067 Uiso 0.441(5) 1 calc R U P D 2
H98D H 0.300838 0.623099 0.262090 0.067 Uiso 0.441(5) 1 calc R U P D 2
C99A C 0.2043(5) 0.5764(4) 0.2992(3) 0.0560(13) Uani 0.441(5) 1 d D . P D 2
H99C H 0.183619 0.610183 0.316391 0.067 Uiso 0.441(5) 1 calc R U P D 2
H99D H 0.216646 0.550443 0.330924 0.067 Uiso 0.441(5) 1 calc R U P D 2
C10A C 0.1334(6) 0.5561(5) 0.2567(4) 0.0560(13) Uani 0.441(5) 1 d D . P D 2
H10C H 0.073909 0.575138 0.261132 0.067 Uiso 0.441(5) 1 calc R U P D 2
H10D H 0.122657 0.517914 0.263868 0.067 Uiso 0.441(5) 1 calc R U 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'
Co Co -2.3653 3.6143 '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'
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 O4 95.05(7) . . ?
O1 Co1 O10 91.52(7) . . ?
O1 Co1 O11 177.29(7) . . ?
O2 Co1 O1 92.78(7) . . ?
O2 Co1 O4 98.05(7) . . ?
O2 Co1 O6 173.71(7) . . ?
O2 Co1 O10 86.78(7) . . ?
O2 Co1 O11 85.56(7) . . ?
O4 Co1 O10 171.63(7) . . ?
O4 Co1 O11 87.30(7) . . ?
O6 Co1 O1 90.83(7) . . ?
O6 Co1 O4 86.74(7) . . ?
O6 Co1 O10 87.98(7) . . ?
O6 Co1 O11 90.63(7) . . ?
O11 Co1 O10 86.26(7) . . ?
O1 Co2 O8 89.19(7) . . ?
O1 Co2 O12 175.3(5) . . ?
O1 Co2 O12A 179.3(4) . . ?
O1 Co2 O12B 172.1(7) . . ?
O1 Co2 O13 89.8(3) . . ?
O1 Co2 O13A 90.1(4) . . ?
O3 Co2 O1 95.41(7) . . ?
O3 Co2 O5 92.33(7) . . ?
O3 Co2 O8 89.40(7) . . ?
O3 Co2 O12 89.1(5) . . ?
O3 Co2 O12A 85.0(5) . . ?
O3 Co2 O12B 92.2(7) . . ?
O3 Co2 O13 174.7(3) . . ?
O3 Co2 O13A 174.3(4) . . ?
O5 Co2 O1 93.33(7) . . ?
O5 Co2 O8 176.80(6) . . ?
O5 Co2 O12 87.7(2) . . ?
O5 Co2 O12A 87.1(2) . . ?
O5 Co2 O12B 88.3(3) . . ?
O5 Co2 O13 88.21(18) . . ?
O5 Co2 O13A 88.8(3) . . ?
O8 Co2 O12 89.7(2) . . ?
O8 Co2 O12A 90.3(2) . . ?
O8 Co2 O12B 88.9(3) . . ?
O8 Co2 O13 89.83(18) . . ?
O13 Co2 O12 85.6(6) . . ?
O13A Co2 O8 89.2(3) . . ?
O13A Co2 O12A 89.4(6) . . ?
Co1 O1 Co2 114.15(8) . . ?
Co1 O1 H1A 115.8(17) . . ?
Co1 O1 H1B 97.8(17) . . ?
Co2 O1 H1A 96.4(17) . . ?
Co2 O1 H1B 122.2(18) . . ?
H1A O1 H1B 112(3) . . ?
C1 O2 Co1 133.47(15) . . ?
C1 O3 Co2 134.29(16) . . ?
C21 O4 Co1 132.98(16) . . ?
C21 O5 Co2 135.24(15) . . ?
C41 O6 Co1 127.49(15) . . ?
C61 O8 Co2 126.73(15) . . ?
C81 O10 Co1 125.13(14) . . ?
C81 O10 C84A 110.0(6) . . ?
C84 O10 Co1 122.1(2) . . ?
C84 O10 C81 109.6(2) . . ?
C84A O10 Co1 124.9(5) . . ?
O2 C1 C2 115.5(2) . . ?
O3 C1 O2 126.5(2) . . ?
O3 C1 C2 118.0(2) . . ?
C3 C2 C1 105.40(18) . . ?
C3 C2 C9 109.6(2) . . ?
C3 C2 C15 112.7(2) . . ?
C9 C2 C1 109.47(19) . . ?
C15 C2 C1 110.30(19) . . ?
C15 C2 C9 109.37(19) . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 C8 117.9(2) . . ?
C8 C3 C2 122.6(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.1(3) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C2 123.1(2) . . ?
C14 C9 C2 118.9(2) . . ?
C14 C9 C10 117.8(2) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.3(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C2 123.1(2) . . ?
C16 C15 C20 117.7(2) . . ?
C20 C15 C2 119.1(2) . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.6 . . ?
C17 C18 C19 118.9(2) . . ?
C19 C18 H18 120.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.4 . . ?
C19 C20 C15 121.2(2) . . ?
C19 C20 H20 119.4 . . ?
O4 C21 O5 126.5(2) . . ?
O4 C21 C22 119.5(2) . . ?
O5 C21 C22 114.0(2) . . ?
C23 C22 C21 115.11(19) . . ?
C29 C22 C21 103.93(18) . . ?
C29 C22 C23 111.6(2) . . ?
C29 C22 C35 114.48(19) . . ?
C35 C22 C21 108.85(19) . . ?
C35 C22 C23 103.23(18) . . ?
C24 C23 C22 120.4(2) . . ?
C28 C23 C22 121.3(2) . . ?
C28 C23 C24 117.5(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(2) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.5(2) . . ?
C27 C28 H28 119.2 . . ?
C30 C29 C22 118.9(2) . . ?
C34 C29 C22 122.9(2) . . ?
C34 C29 C30 118.1(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(2) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(2) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 120.6(2) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C22 119.5(2) . . ?
C40 C35 C22 122.1(2) . . ?
C40 C35 C36 117.8(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.3(2) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(2) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.9(2) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 C39 121.1(2) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
O6 C41 C42 115.8(2) . . ?
O7 C41 O6 125.8(2) . . ?
O7 C41 C42 118.2(2) . . ?
C43 C42 C41 101.01(18) . . ?
C49 C42 C41 112.98(19) . . ?
C49 C42 C43 112.79(19) . . ?
C49 C42 C55 104.79(18) . . ?
C55 C42 C41 112.18(19) . . ?
C55 C42 C43 113.40(19) . . ?
C44 C43 C42 119.8(2) . . ?
C48 C43 C42 121.4(2) . . ?
C48 C43 C44 118.3(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(2) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(2) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.9(2) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C50 C49 C42 118.3(2) . . ?
C50 C49 C54 117.8(2) . . ?
C54 C49 C42 123.5(2) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.5(2) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(2) . . ?
C52 C51 H51 120.1 . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.5(2) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.5(2) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.8(2) . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C42 122.1(2) . . ?
C56 C55 C60 118.3(2) . . ?
C60 C55 C42 119.2(2) . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.8(2) . . ?
C57 C56 H56 119.6 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(2) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.5(2) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.1(2) . . ?
C60 C59 H59 120.0 . . ?
C55 C60 H60 119.6 . . ?
C59 C60 C55 120.9(2) . . ?
C59 C60 H60 119.6 . . ?
O8 C61 C62 116.7(2) . . ?
O9 C61 O8 125.9(2) . . ?
O9 C61 C62 117.2(2) . . ?
C63 C62 C61 110.95(18) . . ?
C69 C62 C61 114.03(19) . . ?
C69 C62 C63 105.87(18) . . ?
C69 C62 C75 112.58(18) . . ?
C75 C62 C61 100.64(18) . . ?
C75 C62 C63 112.97(19) . . ?
C64 C63 C62 118.5(2) . . ?
C68 C63 C62 123.6(2) . . ?
C68 C63 C64 117.8(2) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.3(2) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0(2) . . ?
C66 C65 H65 120.0 . . ?
C65 C66 H66 120.4 . . ?
C67 C66 C65 119.3(2) . . ?
C67 C66 H66 120.4 . . ?
C66 C67 H67 119.7 . . ?
C66 C67 C68 120.7(2) . . ?
C68 C67 H67 119.7 . . ?
C63 C68 C67 120.9(2) . . ?
C63 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C70 C69 C62 123.9(2) . . ?
C70 C69 C74 117.6(2) . . ?
C74 C69 C62 118.3(2) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 C69 120.5(2) . . ?
C71 C70 H70 119.8 . . ?
C70 C71 H71 119.6 . . ?
C72 C71 C70 120.9(2) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 H72 120.5 . . ?
C71 C72 C73 119.1(2) . . ?
C73 C72 H72 120.5 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(3) . . ?
C74 C73 H73 119.9 . . ?
C69 C74 H74 119.2 . . ?
C73 C74 C69 121.7(2) . . ?
C73 C74 H74 119.2 . . ?
C76 C75 C62 119.2(2) . . ?
C80 C75 C62 122.0(2) . . ?
C80 C75 C76 118.4(2) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 C75 120.9(2) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 119.8 . . ?
C76 C77 C78 120.3(3) . . ?
C78 C77 H77 119.8 . . ?
C77 C78 H78 120.3 . . ?
C79 C78 C77 119.4(2) . . ?
C79 C78 H78 120.3 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.3(2) . . ?
C80 C79 H79 119.9 . . ?
C75 C80 C79 120.7(2) . . ?
C75 C80 H80 119.7 . . ?
C79 C80 H80 119.7 . . ?
O10 C81 H81A 110.9 . . ?
O10 C81 H81B 110.9 . . ?
O10 C81 H81C 110.8 . . ?
O10 C81 H81D 110.8 . . ?
O10 C81 C82 104.5(2) . . ?
O10 C81 C82A 104.6(4) . . ?
H81A C81 H81B 108.9 . . ?
H81C C81 H81D 108.9 . . ?
C82 C81 H81A 110.9 . . ?
C82 C81 H81B 110.9 . . ?
C82A C81 H81C 110.8 . . ?
C82A C81 H81D 110.8 . . ?
H83A C83 H83B 108.8 . . ?
H83C C83 H83D 108.2 . . ?
C82 C83 H83A 110.7 . . ?
C82 C83 H83B 110.7 . . ?
C84 C83 H83A 110.7 . . ?
C84 C83 H83B 110.7 . . ?
C84 C83 C82 105.0(3) . . ?
C82A C83 H83C 109.7 . . ?
C82A C83 H83D 109.7 . . ?
C82A C83 C84A 109.9(6) . . ?
C84A C83 H83C 109.7 . . ?
C84A C83 H83D 109.7 . . ?
C81 C82 C83 102.1(3) . . ?
C81 C82 H82A 111.4 . . ?
C81 C82 H82B 111.4 . . ?
C83 C82 H82A 111.4 . . ?
C83 C82 H82B 111.4 . . ?
H82A C82 H82B 109.2 . . ?
O10 C84 C83 107.0(3) . . ?
O10 C84 H84A 110.3 . . ?
O10 C84 H84B 110.3 . . ?
C83 C84 H84A 110.3 . . ?
C83 C84 H84B 110.3 . . ?
H84A C84 H84B 108.6 . . ?
C81 C82A H82C 111.5 . . ?
C81 C82A H82D 111.5 . . ?
C83 C82A C81 101.5(6) . . ?
C83 C82A H82C 111.5 . . ?
C83 C82A H82D 111.5 . . ?
H82C C82A H82D 109.3 . . ?
O10 C84A C83 102.6(8) . . ?
O10 C84A H84C 111.3 . . ?
O10 C84A H84D 111.3 . . ?
C83 C84A H84C 111.3 . . ?
C83 C84A H84D 111.3 . . ?
H84C C84A H84D 109.2 . . ?
C85 O11 Co1 123.85(14) . . ?
C88 O11 Co1 122.01(13) . . ?
C88 O11 C85 105.10(18) . . ?
O11 C85 H85A 111.0 . . ?
O11 C85 H85B 111.0 . . ?
O11 C85 C86 103.67(19) . . ?
H85A C85 H85B 109.0 . . ?
C86 C85 H85A 111.0 . . ?
C86 C85 H85B 111.0 . . ?
C85 C86 H86A 110.9 . . ?
C85 C86 H86B 110.9 . . ?
H86A C86 H86B 108.9 . . ?
C87 C86 C85 104.2(2) . . ?
C87 C86 H86A 110.9 . . ?
C87 C86 H86B 110.9 . . ?
C86 C87 H87A 110.7 . . ?
C86 C87 H87B 110.7 . . ?
C86 C87 C88 105.0(2) . . ?
H87A C87 H87B 108.8 . . ?
C88 C87 H87A 110.7 . . ?
C88 C87 H87B 110.7 . . ?
O11 C88 C87 104.80(19) . . ?
O11 C88 H88A 110.8 . . ?
O11 C88 H88B 110.8 . . ?
C87 C88 H88A 110.8 . . ?
C87 C88 H88B 110.8 . . ?
H88A C88 H88B 108.9 . . ?
C89 O12 Co2 124.9(5) . . ?
C89 O12 C92 108.9(5) . . ?
C92 O12 Co2 125.6(5) . . ?
O12 C89 H89A 111.7 . . ?
O12 C89 H89B 111.7 . . ?
O12 C89 C90 100.5(5) . . ?
H89A C89 H89B 109.4 . . ?
C90 C89 H89A 111.7 . . ?
C90 C89 H89B 111.7 . . ?
C89 C90 H90A 111.8 . . ?
C89 C90 H90B 111.8 . . ?
H90A C90 H90B 109.6 . . ?
C91 C90 C89 99.7(4) . . ?
C91 C90 H90A 111.8 . . ?
C91 C90 H90B 111.8 . . ?
C90 C91 H91A 111.6 . . ?
C90 C91 H91B 111.6 . . ?
C90 C91 C92 100.7(4) . . ?
H91A C91 H91B 109.4 . . ?
C92 C91 H91A 111.6 . . ?
C92 C91 H91B 111.6 . . ?
O12 C92 C91 105.7(5) . . ?
O12 C92 H92A 110.6 . . ?
O12 C92 H92B 110.6 . . ?
C91 C92 H92A 110.6 . . ?
C91 C92 H92B 110.6 . . ?
H92A C92 H92B 108.7 . . ?
C89A O12A Co2 124.5(6) . . ?
C89A O12A C92A 108.6(6) . . ?
C92A O12A Co2 126.9(6) . . ?
O12A C89A H89C 110.7 . . ?
O12A C89A H89D 110.7 . . ?
O12A C89A C90A 105.3(5) . . ?
H89C C89A H89D 108.8 . . ?
C90A C89A H89C 110.7 . . ?
C90A C89A H89D 110.7 . . ?
C89A C90A H90C 111.4 . . ?
C89A C90A H90D 111.4 . . ?
H90C C90A H90D 109.2 . . ?
C91A C90A C89A 102.0(5) . . ?
C91A C90A H90C 111.4 . . ?
C91A C90A H90D 111.4 . . ?
C90A C91A H91C 111.7 . . ?
C90A C91A H91D 111.7 . . ?
H91C C91A H91D 109.5 . . ?
C92A C91A C90A 100.4(5) . . ?
C92A C91A H91C 111.7 . . ?
C92A C91A H91D 111.7 . . ?
O12A C92A C91A 104.8(6) . . ?
O12A C92A H92C 110.8 . . ?
O12A C92A H92D 110.8 . . ?
C91A C92A H92C 110.8 . . ?
C91A C92A H92D 110.8 . . ?
H92C C92A H92D 108.9 . . ?
C89B O12B Co2 125.5(8) . . ?
C89B O12B C92B 105.9(7) . . ?
C92B O12B Co2 122.3(7) . . ?
O12B C89B H89E 110.2 . . ?
O12B C89B H89F 110.2 . . ?
O12B C89B C90B 107.7(6) . . ?
H89E C89B H89F 108.5 . . ?
C90B C89B H89E 110.2 . . ?
C90B C89B H89F 110.2 . . ?
C89B C90B H90E 110.7 . . ?
C89B C90B H90F 110.7 . . ?
H90E C90B H90F 108.8 . . ?
C91B C90B C89B 105.2(6) . . ?
C91B C90B H90E 110.7 . . ?
C91B C90B H90F 110.7 . . ?
C90B C91B H91E 111.1 . . ?
C90B C91B H91F 111.1 . . ?
C90B C91B C92B 103.3(6) . . ?
H91E C91B H91F 109.1 . . ?
C92B C91B H91E 111.1 . . ?
C92B C91B H91F 111.1 . . ?
O12B C92B C91B 107.1(6) . . ?
O12B C92B H92E 110.3 . . ?
O12B C92B H92F 110.3 . . ?
C91B C92B H92E 110.3 . . ?
C91B C92B H92F 110.3 . . ?
H92E C92B H92F 108.5 . . ?
C93 O13 Co2 126.7(4) . . ?
C93 O13 C96 110.5(4) . . ?
C96 O13 Co2 122.6(4) . . ?
O13 C93 H93A 110.7 . . ?
O13 C93 H93B 110.7 . . ?
O13 C93 C94 105.0(4) . . ?
H93A C93 H93B 108.8 . . ?
C94 C93 H93A 110.7 . . ?
C94 C93 H93B 110.7 . . ?
C93 C94 H94A 111.2 . . ?
C93 C94 H94B 111.2 . . ?
H94A C94 H94B 109.1 . . ?
C95 C94 C93 102.8(3) . . ?
C95 C94 H94A 111.2 . . ?
C95 C94 H94B 111.2 . . ?
C94 C95 H95A 111.2 . . ?
C94 C95 H95B 111.2 . . ?
H95A C95 H95B 109.2 . . ?
C96 C95 C94 102.6(3) . . ?
C96 C95 H95A 111.2 . . ?
C96 C95 H95B 111.2 . . ?
O13 C96 C95 104.5(4) . . ?
O13 C96 H96A 110.8 . . ?
O13 C96 H96B 110.8 . . ?
C95 C96 H96A 110.8 . . ?
C95 C96 H96B 110.8 . . ?
H96A C96 H96B 108.9 . . ?
C93A O13A Co2 122.9(6) . . ?
C93A O13A C96A 105.4(6) . . ?
C96A O13A Co2 126.3(6) . . ?
C93B O13A Co2 123.5(6) . . ?
C93B O13A C96A 109.5(6) . . ?
O13A C93A H93C 110.9 . . ?
O13A C93A H93D 110.9 . . ?
O13A C93A C94A 104.4(6) . . ?
H93C C93A H93D 108.9 . . ?
C94A C93A H93C 110.9 . . ?
C94A C93A H93D 110.9 . . ?
C93A C94A H94C 111.1 . . ?
C93A C94A H94D 111.1 . . ?
H94E C94A H94F 108.7 . . ?
H94C C94A H94D 109.1 . . ?
C95A C94A C93A 103.1(5) . . ?
C95A C94A H94E 110.5 . . ?
C95A C94A H94F 110.5 . . ?
C95A C94A H94C 111.1 . . ?
C95A C94A H94D 111.1 . . ?
C95A C94A C93B 106.0(5) . . ?
C93B C94A H94E 110.5 . . ?
C93B C94A H94F 110.5 . . ?
C94A C95A H95C 110.6 . . ?
C94A C95A H95D 110.6 . . ?
H95C C95A H95D 108.7 . . ?
C96A C95A C94A 105.6(4) . . ?
C96A C95A H95C 110.6 . . ?
C96A C95A H95D 110.6 . . ?
O13A C96A C95A 108.8(5) . . ?
O13A C96A H96C 109.9 . . ?
O13A C96A H96D 109.9 . . ?
C95A C96A H96C 109.9 . . ?
C95A C96A H96D 109.9 . . ?
H96C C96A H96D 108.3 . . ?
O13A C93B C94A 105.6(6) . . ?
O13A C93B H93E 110.6 . . ?
O13A C93B H93F 110.6 . . ?
C94A C93B H93E 110.6 . . ?
C94A C93B H93F 110.6 . . ?
H93E C93B H93F 108.8 . . ?
C100 O14 C97 106.8(4) . . ?
O14 C100 H10A 111.0 . . ?
O14 C100 H10B 111.0 . . ?
O14 C100 C99 103.9(4) . . ?
H10A C100 H10B 109.0 . . ?
C99 C100 H10A 111.0 . . ?
C99 C100 H10B 111.0 . . ?
C100 C99 H99A 111.3 . . ?
C100 C99 H99B 111.3 . . ?
C100 C99 C98 102.5(4) . . ?
H99A C99 H99B 109.2 . . ?
C98 C99 H99A 111.3 . . ?
C98 C99 H99B 111.3 . . ?
C99 C98 H98A 111.2 . . ?
C99 C98 H98B 111.2 . . ?
H98A C98 H98B 109.1 . . ?
C97 C98 C99 103.0(4) . . ?
C97 C98 H98A 111.2 . . ?
C97 C98 H98B 111.2 . . ?
O14 C97 C98 107.8(5) . . ?
O14 C97 H97A 110.1 . . ?
O14 C97 H97B 110.1 . . ?
C98 C97 H97A 110.1 . . ?
C98 C97 H97B 110.1 . . ?
H97A C97 H97B 108.5 . . ?
C10A O14A C97A 101.3(5) . . ?
O14A C97A H97C 110.8 . . ?
O14A C97A H97D 110.8 . . ?
O14A C97A C98A 104.7(5) . . ?
H97C C97A H97D 108.9 . . ?
C98A C97A H97C 110.8 . . ?
C98A C97A H97D 110.8 . . ?
C97A C98A H98C 110.5 . . ?
C97A C98A H98D 110.5 . . ?
H98C C98A H98D 108.7 . . ?
C99A C98A C97A 106.0(5) . . ?
C99A C98A H98C 110.5 . . ?
C99A C98A H98D 110.5 . . ?
C98A C99A H99C 110.7 . . ?
C98A C99A H99D 110.7 . . ?
C98A C99A C10A 105.4(5) . . ?
H99C C99A H99D 108.8 . . ?
C10A C99A H99C 110.7 . . ?
C10A C99A H99D 110.7 . . ?
O14A C10A H10C 109.7 . . ?
O14A C10A H10D 109.7 . . ?
C99A C10A O14A 109.7(6) . . ?
C99A C10A H10C 109.7 . . ?
C99A C10A H10D 109.7 . . ?
H10C C10A H10D 108.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0676(17) . ?
Co1 O2 2.0477(18) . ?
Co1 O4 2.0859(17) . ?
Co1 O6 2.0640(17) . ?
Co1 O10 2.1662(18) . ?
Co1 O11 2.1302(17) . ?
Co2 O1 2.0892(17) . ?
Co2 O3 2.0399(18) . ?
Co2 O5 2.0816(18) . ?
Co2 O8 2.1096(17) . ?
Co2 O12 2.124(7) . ?
Co2 O12A 2.144(8) . ?
Co2 O12B 2.116(9) . ?
Co2 O13 2.116(5) . ?
Co2 O13A 2.105(7) . ?
O1 H1A 0.91(2) . ?
O1 H1B 0.90(2) . ?
O2 C1 1.262(3) . ?
O3 C1 1.246(3) . ?
O4 C21 1.250(3) . ?
O5 C21 1.262(3) . ?
O6 C41 1.267(3) . ?
O7 C41 1.251(3) . ?
O8 C61 1.262(3) . ?
O9 C61 1.251(3) . ?
O10 C81 1.451(3) . ?
O10 C84 1.421(5) . ?
O10 C84A 1.489(13) . ?
C1 C2 1.569(3) . ?
C2 C3 1.543(3) . ?
C2 C9 1.548(3) . ?
C2 C15 1.543(3) . ?
C3 C4 1.394(4) . ?
C3 C8 1.395(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(4) . ?
C9 C14 1.390(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 C20 1.402(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.575(3) . ?
C22 C23 1.546(3) . ?
C22 C29 1.538(3) . ?
C22 C35 1.541(3) . ?
C23 C24 1.403(3) . ?
C23 C28 1.393(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.400(3) . ?
C29 C34 1.390(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.393(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(3) . ?
C35 C40 1.389(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.556(3) . ?
C42 C43 1.546(3) . ?
C42 C49 1.535(3) . ?
C42 C55 1.537(3) . ?
C43 C44 1.395(3) . ?
C43 C48 1.389(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.393(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(3) . ?
C49 C54 1.400(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.388(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.387(3) . ?
C55 C60 1.403(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(3) . ?
C60 H60 0.9500 . ?
C61 C62 1.563(3) . ?
C62 C63 1.544(3) . ?
C62 C69 1.533(3) . ?
C62 C75 1.540(3) . ?
C63 C64 1.398(3) . ?
C63 C68 1.390(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.380(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.392(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(3) . ?
C69 C74 1.400(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.394(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.389(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.379(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(4) . ?
C75 C80 1.387(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.384(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.387(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.378(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.396(3) . ?
C80 H80 0.9500 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 H81C 0.9900 . ?
C81 H81D 0.9900 . ?
C81 C82 1.514(4) . ?
C81 C82A 1.550(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 H83C 0.9900 . ?
C83 H83D 0.9900 . ?
C83 C82 1.534(5) . ?
C83 C84 1.515(5) . ?
C83 C82A 1.511(8) . ?
C83 C84A 1.536(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C82A H82C 0.9900 . ?
C82A H82D 0.9900 . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
O11 C85 1.447(3) . ?
O11 C88 1.446(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.526(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.522(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.525(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O12 C89 1.451(7) . ?
O12 C92 1.453(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.565(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.489(6) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.514(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O12A C89A 1.438(7) . ?
O12A C92A 1.454(7) . ?
C89A H89C 0.9900 . ?
C89A H89D 0.9900 . ?
C89A C90A 1.532(7) . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C90A C91A 1.507(7) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C91A C92A 1.496(7) . ?
C92A H92C 0.9900 . ?
C92A H92D 0.9900 . ?
O12B C89B 1.437(7) . ?
O12B C92B 1.444(7) . ?
C89B H89E 0.9900 . ?
C89B H89F 0.9900 . ?
C89B C90B 1.527(7) . ?
C90B H90E 0.9900 . ?
C90B H90F 0.9900 . ?
C90B C91B 1.459(7) . ?
C91B H91E 0.9900 . ?
C91B H91F 0.9900 . ?
C91B C92B 1.490(7) . ?
C92B H92E 0.9900 . ?
C92B H92F 0.9900 . ?
O13 C93 1.432(6) . ?
O13 C96 1.460(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.528(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.509(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.506(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
O13A C93A 1.442(7) . ?
O13A C96A 1.445(7) . ?
O13A C93B 1.434(7) . ?
C93A H93C 0.9900 . ?
C93A H93D 0.9900 . ?
C93A C94A 1.527(7) . ?
C94A H94E 0.9900 . ?
C94A H94F 0.9900 . ?
C94A H94C 0.9900 . ?
C94A H94D 0.9900 . ?
C94A C95A 1.509(6) . ?
C94A C93B 1.513(7) . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?
C95A C96A 1.470(6) . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
C93B H93E 0.9900 . ?
C93B H93F 0.9900 . ?
O14 C100 1.421(5) . ?
O14 C97 1.430(7) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C99 1.529(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.544(6) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C97 1.534(6) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
O14A C97A 1.486(6) . ?
O14A C10A 1.480(7) . ?
C97A H97C 0.9900 . ?
C97A H97D 0.9900 . ?
C97A C98A 1.523(7) . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
C98A C99A 1.468(7) . ?
C99A H99C 0.9900 . ?
C99A H99D 0.9900 . ?
C99A C10A 1.471(7) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O8 0.91(2) 2.49(3) 2.948(3) 112(2) . yes
O1 H1A O9 0.91(2) 1.60(2) 2.508(2) 173(3) . yes
O1 H1B O7 0.90(2) 1.63(2) 2.530(2) 171(3) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O3 -16.3(4) . . . . ?
Co1 O2 C1 C2 164.26(15) . . . . ?
Co1 O4 C21 O5 1.7(4) . . . . ?
Co1 O4 C21 C22 -178.09(15) . . . . ?
Co1 O6 C41 O7 8.3(3) . . . . ?
Co1 O6 C41 C42 -176.84(13) . . . . ?
Co1 O10 C81 C82 170.0(2) . . . . ?
Co1 O10 C81 C82A -147.3(4) . . . . ?
Co1 O10 C84 C83 173.0(2) . . . . ?
Co1 O10 C84A C83 161.6(3) . . . . ?
Co1 O11 C85 C86 170.57(15) . . . . ?
Co1 O11 C88 C87 -173.61(17) . . . . ?
Co2 O3 C1 O2 3.5(4) . . . . ?
Co2 O3 C1 C2 -177.13(15) . . . . ?
Co2 O5 C21 O4 -2.4(4) . . . . ?
Co2 O5 C21 C22 177.45(15) . . . . ?
Co2 O8 C61 O9 3.2(4) . . . . ?
Co2 O8 C61 C62 177.87(14) . . . . ?
Co2 O12 C89 C90 161.6(11) . . . . ?
Co2 O12 C92 C91 169.5(10) . . . . ?
Co2 O12A C89A C90A -176.4(9) . . . . ?
Co2 O12A C92A C91A -156.7(10) . . . . ?
Co2 O12B C89B C90B 162.3(12) . . . . ?
Co2 O12B C92B C91B 179.4(12) . . . . ?
Co2 O13 C93 C94 -176.8(6) . . . . ?
Co2 O13 C96 C95 -159.5(5) . . . . ?
Co2 O13A C93A C94A 169.3(9) . . . . ?
Co2 O13A C96A C95A 178.8(8) . . . . ?
Co2 O13A C93B C94A -169.2(9) . . . . ?
O2 C1 C2 C3 48.6(3) . . . . ?
O2 C1 C2 C9 -69.1(3) . . . . ?
O2 C1 C2 C15 170.47(19) . . . . ?
O3 C1 C2 C3 -130.8(2) . . . . ?
O3 C1 C2 C9 111.4(2) . . . . ?
O3 C1 C2 C15 -9.0(3) . . . . ?
O4 C21 C22 C23 -4.8(3) . . . . ?
O4 C21 C22 C29 -127.1(2) . . . . ?
O4 C21 C22 C35 110.5(2) . . . . ?
O5 C21 C22 C23 175.4(2) . . . . ?
O5 C21 C22 C29 53.0(3) . . . . ?
O5 C21 C22 C35 -69.4(2) . . . . ?
O6 C41 C42 C43 -72.4(2) . . . . ?
O6 C41 C42 C49 48.4(3) . . . . ?
O6 C41 C42 C55 166.56(19) . . . . ?
O7 C41 C42 C43 102.9(2) . . . . ?
O7 C41 C42 C49 -136.3(2) . . . . ?
O7 C41 C42 C55 -18.2(3) . . . . ?
O8 C61 C62 C63 167.8(2) . . . . ?
O8 C61 C62 C69 48.4(3) . . . . ?
O8 C61 C62 C75 -72.4(2) . . . . ?
O9 C61 C62 C63 -17.0(3) . . . . ?
O9 C61 C62 C69 -136.4(2) . . . . ?
O9 C61 C62 C75 102.8(2) . . . . ?
O10 C81 C82 C83 34.2(3) . . . . ?
O10 C81 C82A C83 -32.5(6) . . . . ?
C1 C2 C3 C4 55.2(3) . . . . ?
C1 C2 C3 C8 -123.4(3) . . . . ?
C1 C2 C9 C10 32.0(3) . . . . ?
C1 C2 C9 C14 -153.5(2) . . . . ?
C1 C2 C15 C16 -122.2(2) . . . . ?
C1 C2 C15 C20 61.2(3) . . . . ?
C2 C3 C4 C5 -177.5(2) . . . . ?
C2 C3 C8 C7 177.0(3) . . . . ?
C2 C9 C10 C11 174.7(2) . . . . ?
C2 C9 C14 C13 -175.6(3) . . . . ?
C2 C15 C16 C17 -177.9(2) . . . . ?
C2 C15 C20 C19 178.0(2) . . . . ?
C3 C2 C9 C10 -83.1(3) . . . . ?
C3 C2 C9 C14 91.4(3) . . . . ?
C3 C2 C15 C16 -4.7(3) . . . . ?
C3 C2 C15 C20 178.6(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C3 C8 C7 -1.7(4) . . . . ?
C4 C5 C6 C7 -1.6(4) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C6 C7 C8 C3 0.6(5) . . . . ?
C8 C3 C4 C5 1.2(4) . . . . ?
C9 C2 C3 C4 172.9(2) . . . . ?
C9 C2 C3 C8 -5.7(3) . . . . ?
C9 C2 C15 C16 117.4(2) . . . . ?
C9 C2 C15 C20 -59.3(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C14 C13 -0.8(5) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C14 -0.8(6) . . . . ?
C12 C13 C14 C9 1.1(6) . . . . ?
C14 C9 C10 C11 0.2(4) . . . . ?
C15 C2 C3 C4 -65.1(3) . . . . ?
C15 C2 C3 C8 116.3(3) . . . . ?
C15 C2 C9 C10 153.0(2) . . . . ?
C15 C2 C9 C14 -32.5(3) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C15 C20 C19 1.2(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C20 C15 C16 C17 -1.2(3) . . . . ?
C21 C22 C23 C24 49.3(3) . . . . ?
C21 C22 C23 C28 -141.6(2) . . . . ?
C21 C22 C29 C30 72.0(3) . . . . ?
C21 C22 C29 C34 -104.1(3) . . . . ?
C21 C22 C35 C36 175.1(2) . . . . ?
C21 C22 C35 C40 -14.2(3) . . . . ?
C22 C23 C24 C25 170.3(2) . . . . ?
C22 C23 C28 C27 -169.9(2) . . . . ?
C22 C29 C30 C31 -177.3(2) . . . . ?
C22 C29 C34 C33 176.6(2) . . . . ?
C22 C35 C36 C37 170.4(2) . . . . ?
C22 C35 C40 C39 -169.3(2) . . . . ?
C23 C22 C29 C30 -52.6(3) . . . . ?
C23 C22 C29 C34 131.3(2) . . . . ?
C23 C22 C35 C36 -62.2(3) . . . . ?
C23 C22 C35 C40 108.5(2) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C23 C28 C27 -0.4(3) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C25 C26 C27 C28 0.1(4) . . . . ?
C26 C27 C28 C23 0.0(4) . . . . ?
C28 C23 C24 C25 0.8(4) . . . . ?
C29 C22 C23 C24 167.4(2) . . . . ?
C29 C22 C23 C28 -23.5(3) . . . . ?
C29 C22 C35 C36 59.3(3) . . . . ?
C29 C22 C35 C40 -130.0(2) . . . . ?
C29 C30 C31 C32 0.9(4) . . . . ?
C30 C29 C34 C33 0.6(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C29 0.2(4) . . . . ?
C34 C29 C30 C31 -1.1(4) . . . . ?
C35 C22 C23 C24 -69.2(3) . . . . ?
C35 C22 C23 C28 99.9(2) . . . . ?
C35 C22 C29 C30 -169.4(2) . . . . ?
C35 C22 C29 C34 14.5(3) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C35 C40 C39 1.6(4) . . . . ?
C36 C37 C38 C39 0.8(4) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C38 C39 C40 C35 -1.2(4) . . . . ?
C40 C35 C36 C37 -0.7(4) . . . . ?
C41 C42 C43 C44 -73.5(2) . . . . ?
C41 C42 C43 C48 98.2(2) . . . . ?
C41 C42 C49 C50 -171.57(19) . . . . ?
C41 C42 C49 C54 15.0(3) . . . . ?
C41 C42 C55 C56 136.9(2) . . . . ?
C41 C42 C55 C60 -50.6(3) . . . . ?
C42 C43 C44 C45 173.3(2) . . . . ?
C42 C43 C48 C47 -172.5(2) . . . . ?
C42 C49 C50 C51 -173.6(2) . . . . ?
C42 C49 C54 C53 173.7(2) . . . . ?
C42 C55 C56 C57 174.3(2) . . . . ?
C42 C55 C60 C59 -174.1(2) . . . . ?
C43 C42 C49 C50 -57.8(3) . . . . ?
C43 C42 C49 C54 128.7(2) . . . . ?
C43 C42 C55 C56 23.3(3) . . . . ?
C43 C42 C55 C60 -164.2(2) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C44 C43 C48 C47 -0.7(4) . . . . ?
C44 C45 C46 C47 -0.4(4) . . . . ?
C45 C46 C47 C48 1.1(4) . . . . ?
C46 C47 C48 C43 -0.5(4) . . . . ?
C48 C43 C44 C45 1.3(4) . . . . ?
C49 C42 C43 C44 165.6(2) . . . . ?
C49 C42 C43 C48 -22.6(3) . . . . ?
C49 C42 C55 C56 -100.1(3) . . . . ?
C49 C42 C55 C60 72.4(3) . . . . ?
C49 C50 C51 C52 -0.5(4) . . . . ?
C50 C49 C54 C53 0.2(3) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
C51 C52 C53 C54 0.2(4) . . . . ?
C52 C53 C54 C49 -0.4(3) . . . . ?
C54 C49 C50 C51 0.3(3) . . . . ?
C55 C42 C43 C44 46.7(3) . . . . ?
C55 C42 C43 C48 -141.6(2) . . . . ?
C55 C42 C49 C50 66.0(2) . . . . ?
C55 C42 C49 C54 -107.5(2) . . . . ?
C55 C56 C57 C58 -0.8(4) . . . . ?
C56 C55 C60 C59 -1.3(4) . . . . ?
C56 C57 C58 C59 -0.6(4) . . . . ?
C57 C58 C59 C60 1.0(4) . . . . ?
C58 C59 C60 C55 0.0(4) . . . . ?
C60 C55 C56 C57 1.7(4) . . . . ?
C61 C62 C63 C64 -53.5(3) . . . . ?
C61 C62 C63 C68 130.0(2) . . . . ?
C61 C62 C69 C70 11.8(3) . . . . ?
C61 C62 C69 C74 -172.85(19) . . . . ?
C61 C62 C75 C76 -72.1(3) . . . . ?
C61 C62 C75 C80 100.7(2) . . . . ?
C62 C63 C64 C65 -179.4(2) . . . . ?
C62 C63 C68 C67 -179.9(2) . . . . ?
C62 C69 C70 C71 176.1(2) . . . . ?
C62 C69 C74 C73 -176.3(2) . . . . ?
C62 C75 C76 C77 176.5(2) . . . . ?
C62 C75 C80 C79 -174.4(2) . . . . ?
C63 C62 C69 C70 -110.4(2) . . . . ?
C63 C62 C69 C74 64.9(2) . . . . ?
C63 C62 C75 C76 46.2(3) . . . . ?
C63 C62 C75 C80 -141.0(2) . . . . ?
C63 C64 C65 C66 -0.2(4) . . . . ?
C64 C63 C68 C67 3.6(4) . . . . ?
C64 C65 C66 C67 2.3(4) . . . . ?
C65 C66 C67 C68 -1.4(4) . . . . ?
C66 C67 C68 C63 -1.6(4) . . . . ?
C68 C63 C64 C65 -2.7(4) . . . . ?
C69 C62 C63 C64 70.7(3) . . . . ?
C69 C62 C63 C68 -105.8(3) . . . . ?
C69 C62 C75 C76 166.1(2) . . . . ?
C69 C62 C75 C80 -21.1(3) . . . . ?
C69 C70 C71 C72 -0.6(4) . . . . ?
C70 C69 C74 C73 -0.7(3) . . . . ?
C70 C71 C72 C73 0.4(4) . . . . ?
C71 C72 C73 C74 -0.2(4) . . . . ?
C72 C73 C74 C69 0.4(4) . . . . ?
C74 C69 C70 C71 0.8(3) . . . . ?
C75 C62 C63 C64 -165.7(2) . . . . ?
C75 C62 C63 C68 17.9(3) . . . . ?
C75 C62 C69 C70 125.7(2) . . . . ?
C75 C62 C69 C74 -59.0(3) . . . . ?
C75 C76 C77 C78 -2.9(4) . . . . ?
C76 C75 C80 C79 -1.6(4) . . . . ?
C76 C77 C78 C79 0.5(4) . . . . ?
C77 C78 C79 C80 1.4(4) . . . . ?
C78 C79 C80 C75 -0.8(4) . . . . ?
C80 C75 C76 C77 3.4(4) . . . . ?
C81 O10 C84 C83 12.1(4) . . . . ?
C81 O10 C84A C83 -18.9(8) . . . . ?
C82 C83 C84 O10 10.2(4) . . . . ?
C84 O10 C81 C82 -29.7(3) . . . . ?
C84 C83 C82 C81 -27.0(4) . . . . ?
C82A C83 C84A O10 -3.1(9) . . . . ?
C84A O10 C81 C82A 33.1(6) . . . . ?
C84A C83 C82A C81 21.7(8) . . . . ?
O11 C85 C86 C87 28.8(3) . . . . ?
C85 O11 C88 C87 38.3(3) . . . . ?
C85 C86 C87 C88 -6.0(3) . . . . ?
C86 C87 C88 O11 -19.0(3) . . . . ?
C88 O11 C85 C86 -42.1(2) . . . . ?
O12 C89 C90 C91 45.8(9) . . . . ?
C89 O12 C92 C91 -2.2(14) . . . . ?
C89 C90 C91 C92 -46.8(7) . . . . ?
C90 C91 C92 O12 31.7(11) . . . . ?
C92 O12 C89 C90 -26.6(13) . . . . ?
O12A C89A C90A C91A -28.8(12) . . . . ?
C89A O12A C92A C91A 23.1(13) . . . . ?
C89A C90A C91A C92A 41.6(9) . . . . ?
C90A C91A C92A O12A -40.3(10) . . . . ?
C92A O12A C89A C90A 3.8(14) . . . . ?
O12B C89B C90B C91B 10.8(16) . . . . ?
C89B O12B C92B C91B -27.3(18) . . . . ?
C89B C90B C91B C92B -26.4(11) . . . . ?
C90B C91B C92B O12B 33.9(14) . . . . ?
C92B O12B C89B C90B 10.1(19) . . . . ?
O13 C93 C94 C95 -28.8(7) . . . . ?
C93 O13 C96 C95 15.6(8) . . . . ?
C93 C94 C95 C96 37.8(5) . . . . ?
C94 C95 C96 O13 -33.1(6) . . . . ?
C96 O13 C93 C94 8.4(9) . . . . ?
O13A C93A C94A C95A 32.7(10) . . . . ?
C93A O13A C96A C95A 24.6(12) . . . . ?
C93A C94A C95A C96A -17.7(8) . . . . ?
C94A C95A C96A O13A -3.4(9) . . . . ?
C95A C94A C93B O13A -21.2(12) . . . . ?
C96A O13A C93A C94A -35.4(11) . . . . ?
C96A O13A C93B C94A 19.7(14) . . . . ?
C93B O13A C96A C95A -10.4(13) . . . . ?
C93B C94A C95A C96A 15.0(9) . . . . ?
O14 C100 C99 C98 37.7(6) . . . . ?
C100 O14 C97 C98 25.8(8) . . . . ?
C100 C99 C98 C97 -21.6(8) . . . . ?
C99 C98 C97 O14 -1.2(9) . . . . ?
C97 O14 C100 C99 -39.9(6) . . . . ?
O14A C97A C98A C99A 29.1(10) . . . . ?
C97A O14A C10A C99A 30.7(11) . . . . ?
C97A C98A C99A C10A -9.9(11) . . . . ?
C98A C99A C10A O14A -13.1(12) . . . . ?
C10A O14A C97A C98A -35.6(9) . . . . ?
