#------------------------------------------------------------------------------
#$Date: 2022-04-15 04:20:59 +0300 (Fri, 15 Apr 2022) $
#$Revision: 274546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244785.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_7244785
loop_
_publ_author_name
'Ignaszak, Anna'
'Patterson, Nigel'
'O'Brien, Connor'
'True, Allison'
'Elsegood, Mark R. J.'
'Prior, Timothy J.'
'Redshaw, Carl'
_publ_section_title
;
 Heterometallic cobalt(ii) calix[6 and 8]arenes: synthesis, structure and
 electrochemical activity
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11672
_journal_page_last               11685
_journal_paper_doi               10.1039/D2RA01009G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety
'2(C104 H130 Br2 Co3 Li7 N6 O14), C96 H116 Br2 Co3 Li7 N4 O16, 2(C2 H3 N), 26[CH3CN]'
_chemical_formula_sum            'C360 H460 Br6 Co9 Li21 N44 O44'
_chemical_formula_weight         7263.26
_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   geom
_audit_creation_date             2021-10-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2021-10-08 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.577(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4262(2)
_cell_length_b                   57.4173(10)
_cell_length_c                   35.8800(8)
_cell_measurement_reflns_used    41591
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.1850
_cell_measurement_theta_min      2.2040
_cell_volume                     21338.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  94.00   0.50   30.00    --    4.00  18.00  30.00  360
  2  ω    -95.00  59.00   0.50   30.00    --  -31.00  72.00   0.00  308
  3  ω   -121.00  -6.00   0.50   30.00    --  -31.00 -72.00  90.00  230
  4  ω    -27.00  32.00   0.50   30.00    --  -31.00 -72.00 120.00  118
  5  ω    -95.00 -26.00   0.50   30.00    --  -31.00  36.00 -90.00  138
  6  ω    -98.00  13.00   0.50   30.00    --  -31.00  54.00   0.00  222
  7  ω    -39.00 -24.00   0.50   30.00    --  -31.00 -72.00-120.00   30
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304616000
_diffrn_orient_matrix_UB_12      0.0050588000
_diffrn_orient_matrix_UB_13      -0.0167670000
_diffrn_orient_matrix_UB_21      -0.0220056000
_diffrn_orient_matrix_UB_22      0.0093500000
_diffrn_orient_matrix_UB_23      0.0105095000
_diffrn_orient_matrix_UB_31      0.0572408000
_diffrn_orient_matrix_UB_32      0.0062882000
_diffrn_orient_matrix_UB_33      -0.0021540000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            158602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.090
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       block
_exptl_crystal_F_000             7592
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1780
_refine_ls_number_reflns         37688
_refine_ls_number_restraints     2850
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.1150
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3406
_refine_ls_wR_factor_ref         0.3653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24480
_reflns_number_total             37688
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01009g2.cif
_cod_data_source_block           CoLi5
_cod_database_code               7244785
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Co (C88 H109 O8)2 (Li O)'
_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   0.918
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Co4, Li4A}
{Li5A, Co5}
{Co2, Li2A}
3. Restrained distances
 C18-C19A = C18-C20A = C18-C21A = C18-C19B = C18-C20B = C18-C21B
 1.50479 with sigma of 0.02
 C19A-C20A = C20A-C21A = C21A-C19A = C19B-C20B = C20B-C21B = C21B-C19B
 2.452808 with sigma of 0.02
 N3-C23A = N3-C23C = N13-C24A = N13-C24C
 1.18 with sigma of 0.02
 N7-C27A \\sim N7-C27B
 with sigma of 0.02
 C27A-C28A \\sim C27B-C28B
 with sigma of 0.02
 C24A-C24B \\sim C24C-C24D \\sim C23A-C23B \\sim C23C-C23D
 with sigma of 0.02
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C29-C32 \\sim C29-C32A
 with sigma of 0.02
 C29-C31 \\sim C29-C31A
 with sigma of 0.02
 C40-C43 \\sim C40-C43A
 with sigma of 0.02
 C40-C41 \\sim C40-C41A
 with sigma of 0.02
 C40-C42 \\sim C40-C42A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(C281) \\sim Ueq, Uanis(C282) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uiso(Li5) = Uiso(Co4) = Uiso(Li4A)
Uiso(Li8) = Uiso(Li5A) = Uiso(Co5)
Uiso(Co2) = Uiso(Li2A)
Uiso(C30A) = Uiso(C30) = Uiso(C31A) = Uiso(C31) = Uiso(C32A) = Uiso(C32)
Uiso(C43) = Uiso(C43A) = Uiso(C41) = Uiso(C41A) = Uiso(C42A) = Uiso(C42)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1(DFIX)=FVAR(1)
 1(DFIX)=1.63*FVAR(2)
 Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21B)=Sof(H21D)=Sof(H21E)=
 Sof(H21F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20A)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(2)
 Uiso(C19A)=Uiso(C20A)=Uiso(C21A)=Uiso(C20B)=Uiso(C21B)=Uiso(C19B)=FVAR(3)
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C27B)=1-FVAR(4)
 Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(4)
 Uiso(C27A)=Uiso(C28A)=Uiso(C28B)=Uiso(C27B)=FVAR(5)
 Uiso(C24A)=Uiso(C24B)=Uiso(C24C)=Uiso(C24D)=Uiso(C23A)=Uiso(C23B)=Uiso(C23C)=
 Uiso(C23D)=FVAR(6)
 Sof(C24C)=Sof(C24D)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(7)
 Sof(C24A)=Sof(C24B)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(7)
 Sof(C23C)=Sof(C23D)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(8)
 Sof(C23A)=Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(8)
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31A)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(9)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(9)
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C42A)=Sof(H42D)=Sof(H42E)=
 Sof(H42F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(10)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(10)
 Fixed Sof: Co4(0.5) Li4A(0.5) Co5(0.5) Li5A(0.5) Co2(0.5) Li2A(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C22(H22A,H22B), C33(H33A,H33B), C44(H44A,H44B), C55(H55A,
 H55B), C66(H66A,H66B), C77(H77A,H77B), C88(H88A,H88B), C111(H11F,H11G),
 C122(H12D,H12E), C133(H13J,H13K), C144(H14G,H14H), C151(H15A,H15B), C152(H15C,
 H15D), C153(H15E,H15F), C154(H15G,H15H)
7.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C19A(H19A,H19B,H19C),
 C20A(H20A,H20B,H20C), C21A(H21A,H21B,H21C), C20B(H20D,H20E,H20F), C21B(H21D,
 H21E,H21F), C19B(H19D,H19E,H19F), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C63(H63A,
 H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C85(H85A,H85B,H85C), C86(H86A,H86B,
 H86C), C87(H87A,H87B,H87C), C108(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C110(H11C,H11D,H11E), C119(H11H,H11I,H11J), C120(H12A,H12B,H12C), C130(H13A,
 H13B,H13C), C132(H13D,H13E,H13F), C131(H13G,H13H,H13I), C141(H14A,H14B,H14C),
 C142(H14D,H14E,H14F), C121(H12F,H12G,H12H), C143(H14I,H14J,H14K), C30A(H30D,
 H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F), C43A(H43D,H43E,H43F),
 C42A(H42D,H42E,H42F), C41A(H41D,H41E,H41F)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C14(H14), C16(H16), C25(H25), C27(H27), C36(H36), C38(H38),
 C47(H47), C49(H49), C58(H58), C60(H60), C69(H69), C71(H71), C80(H80), C82(H82),
  C103(H103), C105(H105), C114(H114), C116(H116), C125(H125), C127(H127),
 C136(H136), C138(H138)
7.d Idealised Me refined as rotating group:
 C212(H21G,H21H,H21I), C222(H22C,H22D,H22E), C252(H25A,H25B,H25C), C262(H26A,
 H26B,H26C), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C282(H28G,H28H,H28I),
 C240(H24G,H24H,H24I), C24B(H24A,H24B,H24C), C24D(H24D,H24E,H24F), C23B(H23A,
 H23B,H23C), C23D(H23D,H23E,H23F)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1167 electrons were 
found in a volume of 7047Å³ in 1 void per unit cell. 
This is consistent with the presence of 
26[CH3CN] per Asymmetric Unit 
which account for 1144 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.235
_oxdiff_exptl_absorpt_empirical_full_min 0.475
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
Li5 Li 0.2858(11) 0.3761(2) 0.6110(3) 0.0471(5) Uiso 1 1 d . . . . .
Co4 Co 0.41385(17) 0.38066(3) 0.51737(5) 0.0471(5) Uiso 0.5 1 d . . P . .
Li4A Li 0.41385(17) 0.38066(3) 0.51737(5) 0.0471(5) Uiso 0.5 1 d . . P . .
Li8 Li 0.4209(12) 0.4604(2) 0.0819(4) 0.0547(5) Uiso 1 1 d . . . . .
Co5 Co 0.57851(19) 0.49145(4) 0.05644(6) 0.0547(5) Uiso 0.5 1 d . . P . .
Li5A Li 0.57851(19) 0.49145(4) 0.05644(6) 0.0547(5) Uiso 0.5 1 d . . P . .
Co2 Co 0.29840(18) 0.31043(3) 0.52375(6) 0.0502(5) Uiso 0.5 1 d . . P . .
Li2A Li 0.29840(18) 0.31043(3) 0.52375(6) 0.0502(5) Uiso 0.5 1 d . . P . .
Li1 Li 0.5604(11) 0.2689(3) 0.4068(4) 0.058(3) Uani 1 1 d . U . . .
Li2 Li 0.4346(8) 0.28525(16) 0.4806(3) 0.0243(18) Uani 1 1 d . U . . .
Li3 Li 0.4166(9) 0.31380(18) 0.4276(3) 0.0295(19) Uani 1 1 d . U . . .
Li4 Li 0.1493(10) 0.4255(2) 0.6328(3) 0.040(2) Uani 1 1 d . U . . .
Li6 Li 0.2697(8) 0.40425(15) 0.5588(2) 0.0178(17) Uani 1 1 d . U . . .
Li7 Li 0.3941(10) 0.43696(18) 0.0230(3) 0.033(2) Uani 1 1 d . U . . .
Li9 Li 0.2678(12) 0.4131(3) 0.0935(5) 0.077(4) Uani 1 1 d . U . . .
Co1 Co 0.26864(11) 0.34302(2) 0.46258(3) 0.0546(3) Uani 1 1 d . U . . .
Co3 Co 0.43966(10) 0.34669(2) 0.57772(3) 0.0521(3) Uani 1 1 d . U . . .
Co6 Co 0.54629(12) 0.46514(2) -0.01213(3) 0.0662(3) Uani 1 1 d . U . . .
C1 C 0.2980(5) 0.27009(10) 0.40965(16) 0.0246(12) Uani 1 1 d . U . . .
C2 C 0.2499(5) 0.25005(10) 0.42597(15) 0.0258(12) Uani 1 1 d . U . . .
C3 C 0.1415(6) 0.23918(11) 0.40769(17) 0.0312(14) Uani 1 1 d . U . . .
H3 H 0.111155 0.225498 0.418712 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0746(5) 0.24698(11) 0.37438(16) 0.0302(13) Uani 1 1 d . U . . .
C5 C 0.1247(6) 0.26639(11) 0.35974(17) 0.0326(14) Uani 1 1 d . U . . .
H5 H 0.082456 0.272243 0.336788 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2338(6) 0.27831(11) 0.37601(16) 0.0279(13) Uani 1 1 d . U . . .
C7 C -0.0440(6) 0.23387(13) 0.35458(19) 0.0417(16) Uani 1 1 d . U . . .
C8 C 0.0029(7) 0.21743(13) 0.3260(2) 0.051(2) Uani 1 1 d . U . . .
H8A H 0.064296 0.206316 0.338795 0.077 Uiso 1 1 calc R U . . .
H8B H -0.070825 0.208956 0.313083 0.077 Uiso 1 1 calc R U . . .
H8C H 0.045434 0.226377 0.307685 0.077 Uiso 1 1 calc R U . . .
C9 C -0.1377(7) 0.25056(15) 0.3339(3) 0.073(3) Uani 1 1 d . U . . .
H9A H -0.169626 0.261430 0.351771 0.110 Uiso 1 1 calc R U . . .
H9B H -0.094141 0.259280 0.315518 0.110 Uiso 1 1 calc R U . . .
H9C H -0.210400 0.241860 0.320916 0.110 Uiso 1 1 calc R U . . .
C10 C -0.1119(7) 0.21955(15) 0.3825(2) 0.062(2) Uani 1 1 d . U . . .
H10A H -0.050091 0.208725 0.395877 0.093 Uiso 1 1 calc R U . . .
H10B H -0.145910 0.230023 0.400603 0.093 Uiso 1 1 calc R U . . .
H10C H -0.183123 0.210746 0.368996 0.093 Uiso 1 1 calc R U . . .
C11 C 0.3127(6) 0.23900(11) 0.46318(17) 0.0315(14) Uani 1 1 d . U . . .
H11A H 0.332068 0.222430 0.458622 0.038 Uiso 1 1 calc R U . . .
H11B H 0.395594 0.246985 0.471044 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2350(5) 0.26063(10) 0.51798(16) 0.0265(12) Uani 1 1 d . U . . .
C13 C 0.1600(5) 0.26132(10) 0.54813(16) 0.0264(12) Uani 1 1 d . U . . .
C14 C 0.0768(6) 0.24267(11) 0.55403(19) 0.0372(15) Uani 1 1 d . U . . .
H14 H 0.025636 0.243372 0.574263 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0685(7) 0.22333(12) 0.5308(2) 0.0442(17) Uani 1 1 d . U . . .
C16 C 0.1509(6) 0.22229(11) 0.50273(18) 0.0355(15) Uani 1 1 d . U . . .
H16 H 0.153353 0.208351 0.488557 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2281(5) 0.24048(10) 0.49479(16) 0.0244(12) Uani 1 1 d . U . . .
C18 C -0.0292(8) 0.20311(15) 0.5366(2) 0.083(3) Uani 1 1 d D U . . .
C19A C -0.1193(15) 0.2067(3) 0.5652(4) 0.089(3) Uiso 0.583(8) 1 d D U P A 1
H19A H -0.071802 0.213091 0.588121 0.133 Uiso 0.583(8) 1 calc R U P A 1
H19B H -0.187306 0.217617 0.555551 0.133 Uiso 0.583(8) 1 calc R U P A 1
H19C H -0.158159 0.191774 0.570955 0.133 Uiso 0.583(8) 1 calc R U P A 1
C20A C 0.0644(14) 0.1820(3) 0.5523(5) 0.089(3) Uiso 0.583(8) 1 d D U P A 1
H20A H 0.112788 0.186597 0.576228 0.133 Uiso 0.583(8) 1 calc R U P A 1
H20B H 0.012279 0.168191 0.556151 0.133 Uiso 0.583(8) 1 calc R U P A 1
H20C H 0.124866 0.178436 0.534125 0.133 Uiso 0.583(8) 1 calc R U P A 1
C21A C -0.0939(16) 0.1935(3) 0.5011(4) 0.089(3) Uiso 0.583(8) 1 d D U P A 1
H21A H -0.030448 0.191426 0.483207 0.133 Uiso 0.583(8) 1 calc R U P A 1
H21B H -0.132483 0.178357 0.505971 0.133 Uiso 0.583(8) 1 calc R U P A 1
H21C H -0.161629 0.204200 0.490568 0.133 Uiso 0.583(8) 1 calc R U P A 1
C20B C -0.1667(17) 0.2153(4) 0.5262(6) 0.089(3) Uiso 0.417(8) 1 d D U P A 2
H20D H -0.172835 0.229071 0.542025 0.133 Uiso 0.417(8) 1 calc R U P A 2
H20E H -0.176116 0.219977 0.499765 0.133 Uiso 0.417(8) 1 calc R U P A 2
H20F H -0.235451 0.204291 0.530439 0.133 Uiso 0.417(8) 1 calc R U P A 2
C21B C -0.029(2) 0.1832(3) 0.5121(5) 0.089(3) Uiso 0.417(8) 1 d D U P A 2
H21D H -0.028491 0.188484 0.486161 0.133 Uiso 0.417(8) 1 calc R U P A 2
H21E H 0.047612 0.173696 0.519463 0.133 Uiso 0.417(8) 1 calc R U P A 2
H21F H -0.106891 0.173846 0.514022 0.133 Uiso 0.417(8) 1 calc R U P A 2
C19B C -0.030(2) 0.1982(4) 0.5773(4) 0.089(3) Uiso 0.417(8) 1 d D U P A 2
H19D H -0.030193 0.212887 0.591119 0.133 Uiso 0.417(8) 1 calc R U P A 2
H19E H -0.107982 0.189267 0.581018 0.133 Uiso 0.417(8) 1 calc R U P A 2
H19F H 0.046521 0.189117 0.586458 0.133 Uiso 0.417(8) 1 calc R U P A 2
C22 C 0.1678(5) 0.28221(10) 0.57487(17) 0.0266(13) Uani 1 1 d . U . . .
H22A H 0.166663 0.296677 0.559823 0.032 Uiso 1 1 calc R U . . .
H22B H 0.089869 0.282273 0.588242 0.032 Uiso 1 1 calc R U . . .
C23 C 0.3822(5) 0.29942(10) 0.60222(15) 0.0235(12) Uani 1 1 d . U . . .
C24 C 0.4894(6) 0.29969(10) 0.63046(16) 0.0272(13) Uani 1 1 d . U . . .
C25 C 0.4952(6) 0.28240(10) 0.65865(16) 0.0297(13) Uani 1 1 d . U . . .
H25 H 0.566790 0.282460 0.677577 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4012(6) 0.26527(11) 0.66012(17) 0.0344(14) Uani 1 1 d . U . . .
C27 C 0.2966(6) 0.26605(10) 0.63209(16) 0.0317(14) Uani 1 1 d . U . . .
H27 H 0.229940 0.254805 0.632599 0.038 Uiso 1 1 calc R U . . .
C28 C 0.2855(5) 0.28253(9) 0.60347(15) 0.0224(12) Uani 1 1 d . U . . .
C29 C 0.4060(8) 0.24673(12) 0.6909(2) 0.052(2) Uani 1 1 d D U . . .
C30 C 0.5264(12) 0.2488(3) 0.7197(4) 0.070(2) Uiso 0.650(7) 1 d D . P B 1
H30A H 0.534956 0.264925 0.728722 0.104 Uiso 0.650(7) 1 calc R U P B 1
H30B H 0.517917 0.238378 0.740822 0.104 Uiso 0.650(7) 1 calc R U P B 1
H30C H 0.603169 0.244546 0.707795 0.104 Uiso 0.650(7) 1 calc R U P B 1
C31 C 0.2932(12) 0.2514(2) 0.7139(4) 0.070(2) Uiso 0.650(7) 1 d D . P B 1
H31A H 0.299987 0.267287 0.724006 0.104 Uiso 0.650(7) 1 calc R U P B 1
H31B H 0.211288 0.249684 0.697811 0.104 Uiso 0.650(7) 1 calc R U P B 1
H31C H 0.296329 0.240253 0.734685 0.104 Uiso 0.650(7) 1 calc R U P B 1
C32 C 0.3903(14) 0.2231(2) 0.6768(4) 0.070(2) Uiso 0.650(7) 1 d D . P B 1
H32A H 0.394441 0.212190 0.697993 0.104 Uiso 0.650(7) 1 calc R U P B 1
H32B H 0.306521 0.221557 0.661592 0.104 Uiso 0.650(7) 1 calc R U P B 1
H32C H 0.459493 0.219439 0.661401 0.104 Uiso 0.650(7) 1 calc R U P B 1
C33 C 0.5995(6) 0.31715(10) 0.63240(16) 0.0281(13) Uani 1 1 d . U . . .
H33A H 0.596343 0.325297 0.607991 0.034 Uiso 1 1 calc R U . . .
H33B H 0.682438 0.308636 0.636490 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5141(5) 0.35501(9) 0.65846(15) 0.0222(12) Uani 1 1 d . U . . .
C35 C 0.5099(6) 0.37047(10) 0.68920(16) 0.0271(13) Uani 1 1 d . U . . .
C36 C 0.5849(6) 0.36636(11) 0.72202(17) 0.0339(14) Uani 1 1 d . U . . .
H36 H 0.580169 0.376961 0.742146 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6682(7) 0.34748(12) 0.72775(18) 0.0385(15) Uani 1 1 d . U . . .
C38 C 0.6705(6) 0.33238(11) 0.69746(16) 0.0316(14) Uani 1 1 d . U . . .
H38 H 0.726902 0.319341 0.700376 0.038 Uiso 1 1 calc R U . . .
C39 C 0.5956(5) 0.33524(10) 0.66344(16) 0.0254(12) Uani 1 1 d . U . . .
C40 C 0.7434(8) 0.34309(14) 0.7657(2) 0.061(2) Uani 1 1 d D U . . .
C41 C 0.8225(14) 0.3648(2) 0.7781(4) 0.0608(19) Uiso 0.564(9) 1 d D . P C 1
H41A H 0.768396 0.378673 0.773598 0.091 Uiso 0.564(9) 1 calc R U P C 1
H41B H 0.853106 0.363626 0.804906 0.091 Uiso 0.564(9) 1 calc R U P C 1
H41C H 0.896722 0.365911 0.763726 0.091 Uiso 0.564(9) 1 calc R U P C 1
C42 C 0.6438(13) 0.3396(3) 0.7952(4) 0.0608(19) Uiso 0.564(9) 1 d D . P C 1
H42A H 0.591486 0.353729 0.796317 0.091 Uiso 0.564(9) 1 calc R U P C 1
H42B H 0.587343 0.326374 0.787711 0.091 Uiso 0.564(9) 1 calc R U P C 1
H42C H 0.690603 0.336572 0.820035 0.091 Uiso 0.564(9) 1 calc R U P C 1
C43 C 0.8066(14) 0.3198(2) 0.7700(4) 0.0608(19) Uiso 0.564(9) 1 d D . P C 1
H43A H 0.852854 0.318454 0.795310 0.091 Uiso 0.564(9) 1 calc R U P C 1
H43B H 0.740788 0.307608 0.766251 0.091 Uiso 0.564(9) 1 calc R U P C 1
H43C H 0.867711 0.318131 0.751412 0.091 Uiso 0.564(9) 1 calc R U P C 1
C44 C 0.4154(6) 0.39112(10) 0.68374(16) 0.0263(13) Uani 1 1 d . U . . .
H44A H 0.334054 0.385556 0.669610 0.032 Uiso 1 1 calc R U . . .
H44B H 0.394996 0.396256 0.708736 0.032 Uiso 1 1 calc R U . . .
C45 C 0.3998(5) 0.42032(9) 0.63014(15) 0.0193(11) Uani 1 1 d . U . . .
C46 C 0.4475(5) 0.44079(10) 0.61375(16) 0.0241(12) Uani 1 1 d . U . . .
C47 C 0.5520(5) 0.45241(10) 0.63328(18) 0.0282(13) Uani 1 1 d . U . . .
H47 H 0.579870 0.466555 0.623085 0.034 Uiso 1 1 calc R U . . .
C48 C 0.6183(5) 0.44440(10) 0.66710(18) 0.0281(13) Uani 1 1 d . U . . .
C49 C 0.5719(5) 0.42412(10) 0.68128(17) 0.0266(13) Uani 1 1 d . U . . .
H49 H 0.614740 0.417962 0.703935 0.032 Uiso 1 1 calc R U . . .
C50 C 0.4625(5) 0.41204(10) 0.66341(15) 0.0220(12) Uani 1 1 d . U . . .
C51 C 0.7276(6) 0.45900(12) 0.6889(2) 0.0404(16) Uani 1 1 d . U . . .
C52 C 0.8084(7) 0.47164(15) 0.6626(2) 0.068(2) Uani 1 1 d . U . . .
H52A H 0.849498 0.460221 0.647460 0.102 Uiso 1 1 calc R U . . .
H52B H 0.752809 0.481933 0.646004 0.102 Uiso 1 1 calc R U . . .
H52C H 0.875070 0.480898 0.677294 0.102 Uiso 1 1 calc R U . . .
C53 C 0.6656(6) 0.47729(12) 0.7118(2) 0.0427(17) Uani 1 1 d . U . . .
H53A H 0.612833 0.469586 0.729072 0.064 Uiso 1 1 calc R U . . .
H53B H 0.733234 0.486517 0.726206 0.064 Uiso 1 1 calc R U . . .
H53C H 0.610973 0.487552 0.694916 0.064 Uiso 1 1 calc R U . . .
C54 C 0.8152(7) 0.44358(14) 0.7160(3) 0.077(3) Uani 1 1 d . U . . .
H54A H 0.762907 0.435455 0.732912 0.116 Uiso 1 1 calc R U . . .
H54B H 0.859025 0.432132 0.701597 0.116 Uiso 1 1 calc R U . . .
H54C H 0.879672 0.453303 0.730675 0.116 Uiso 1 1 calc R U . . .
C55 C 0.3885(5) 0.45160(10) 0.57729(17) 0.0264(13) Uani 1 1 d . U . . .
H55A H 0.370988 0.468262 0.581656 0.032 Uiso 1 1 calc R U . . .
H55B H 0.304834 0.443905 0.569343 0.032 Uiso 1 1 calc R U . . .
C56 C 0.4692(5) 0.42982(10) 0.52300(16) 0.0239(12) Uani 1 1 d . U . . .
C57 C 0.5518(5) 0.42878(11) 0.49410(15) 0.0266(13) Uani 1 1 d . U . . .
C58 C 0.6413(5) 0.44637(12) 0.49114(17) 0.0330(14) Uani 1 1 d . U . . .
H58 H 0.698288 0.445154 0.472388 0.040 Uiso 1 1 calc R U . . .
C59 C 0.6506(6) 0.46563(13) 0.5145(2) 0.0441(17) Uani 1 1 d . U . . .
C60 C 0.5621(6) 0.46742(12) 0.54138(18) 0.0351(15) Uani 1 1 d . U . . .
H60 H 0.562664 0.480930 0.556681 0.042 Uiso 1 1 calc R U . . .
C61 C 0.4738(5) 0.44962(10) 0.54580(16) 0.0256(12) Uani 1 1 d . U . . .
C62 C 0.7595(7) 0.48379(16) 0.5127(2) 0.062(2) Uani 1 1 d . U . . .
C63 C 0.7506(14) 0.5032(2) 0.5385(3) 0.171(5) Uani 1 1 d . U . . .
H63A H 0.755570 0.497275 0.564265 0.256 Uiso 1 1 calc R U . . .
H63B H 0.821968 0.514038 0.536435 0.256 Uiso 1 1 calc R U . . .
H63C H 0.668243 0.511288 0.532185 0.256 Uiso 1 1 calc R U . . .
C64 C 0.8915(7) 0.4699(2) 0.5202(3) 0.113(4) Uani 1 1 d . U . . .
H64A H 0.891929 0.457170 0.502093 0.169 Uiso 1 1 calc R U . . .
H64B H 0.963559 0.480513 0.517377 0.169 Uiso 1 1 calc R U . . .
H64C H 0.900567 0.463597 0.545709 0.169 Uiso 1 1 calc R U . . .
C65 C 0.7511(7) 0.49424(15) 0.4732(2) 0.058(2) Uani 1 1 d . U . . .
H65A H 0.756704 0.481736 0.454822 0.087 Uiso 1 1 calc R U . . .
H65B H 0.668728 0.502449 0.467569 0.087 Uiso 1 1 calc R U . . .
H65C H 0.822453 0.505199 0.471819 0.087 Uiso 1 1 calc R U . . .
C66 C 0.5445(5) 0.40835(11) 0.46697(16) 0.0279(13) Uani 1 1 d . U . . .
H66A H 0.621236 0.408776 0.453099 0.034 Uiso 1 1 calc R U . . .
H66B H 0.548394 0.393715 0.481639 0.034 Uiso 1 1 calc R U . . .
C67 C 0.3285(5) 0.39046(10) 0.43932(16) 0.0250(12) Uani 1 1 d . U . . .
C68 C 0.2217(5) 0.39076(11) 0.41086(16) 0.0265(13) Uani 1 1 d . U . . .
C69 C 0.2150(5) 0.40844(11) 0.38448(16) 0.0280(13) Uani 1 1 d . U . . .
H69 H 0.142556 0.408603 0.365848 0.034 Uiso 1 1 calc R U . . .
C70 C 0.3058(6) 0.42588(11) 0.38319(16) 0.0311(14) Uani 1 1 d . U . . .
C71 C 0.4119(6) 0.42515(11) 0.41127(17) 0.0307(14) Uani 1 1 d . U . . .
H71 H 0.476865 0.436772 0.411481 0.037 Uiso 1 1 calc R U . . .
C72 C 0.4244(5) 0.40785(10) 0.43882(15) 0.0237(12) Uani 1 1 d . U . . .
C73 C 0.2885(7) 0.44521(12) 0.35342(18) 0.0413(16) Uani 1 1 d . U . . .
C74 C 0.2837(8) 0.43433(13) 0.31496(18) 0.0512(19) Uani 1 1 d . U . . .
H74A H 0.272681 0.446564 0.295809 0.077 Uiso 1 1 calc R U . . .
H74B H 0.364374 0.425920 0.312909 0.077 Uiso 1 1 calc R U . . .
H74C H 0.210920 0.423460 0.311203 0.077 Uiso 1 1 calc R U . . .
C75 C 0.4020(8) 0.46299(14) 0.3582(2) 0.062(2) Uani 1 1 d . U . . .
H75A H 0.406298 0.470202 0.383107 0.093 Uiso 1 1 calc R U . . .
H75B H 0.483298 0.454903 0.355738 0.093 Uiso 1 1 calc R U . . .
H75C H 0.387673 0.475064 0.338899 0.093 Uiso 1 1 calc R U . . .
C76 C 0.1618(7) 0.45848(13) 0.3568(2) 0.0531(19) Uani 1 1 d . U . . .
H76A H 0.165295 0.465514 0.381789 0.080 Uiso 1 1 calc R U . . .
H76B H 0.150706 0.470735 0.337693 0.080 Uiso 1 1 calc R U . . .
H76C H 0.088913 0.447633 0.353085 0.080 Uiso 1 1 calc R U . . .
C77 C 0.1107(5) 0.37369(11) 0.41017(17) 0.0296(13) Uani 1 1 d . U . . .
H77A H 0.028417 0.382452 0.407003 0.036 Uiso 1 1 calc R U . . .
H77B H 0.116351 0.365547 0.434624 0.036 Uiso 1 1 calc R U . . .
C78 C 0.1889(5) 0.33602(11) 0.38197(16) 0.0283(13) Uani 1 1 d . U . . .
C79 C 0.1872(6) 0.32004(11) 0.35174(16) 0.0313(13) Uani 1 1 d . U . . .
C80 C 0.1028(7) 0.32416(13) 0.31931(18) 0.0486(18) Uani 1 1 d . U . . .
H80 H 0.102829 0.313661 0.298854 0.058 Uiso 1 1 calc R U . . .
C81 C 0.0178(9) 0.34321(14) 0.3157(2) 0.068(2) Uani 1 1 d . U . . .
C82 C 0.0246(7) 0.35882(13) 0.3454(2) 0.0489(18) Uani 1 1 d . U . . .
H82 H -0.029143 0.372227 0.343291 0.059 Uiso 1 1 calc R U . . .
C83 C 0.1088(6) 0.35539(11) 0.37859(17) 0.0312(13) Uani 1 1 d . U . . .
C84 C -0.0890(12) 0.34644(19) 0.2827(3) 0.105(3) Uani 1 1 d . U . . .
C85 C -0.1166(11) 0.32705(19) 0.2595(3) 0.107(4) Uani 1 1 d . U . . .
H85A H -0.109697 0.312834 0.274659 0.161 Uiso 1 1 calc R U . . .
H85B H -0.204397 0.328418 0.246605 0.161 Uiso 1 1 calc R U . . .
H85C H -0.054890 0.326347 0.240825 0.161 Uiso 1 1 calc R U . . .
C86 C -0.0913(13) 0.37041(18) 0.2682(3) 0.117(4) Uani 1 1 d . U . . .
H86A H -0.069350 0.381286 0.288972 0.176 Uiso 1 1 calc R U . . .
H86B H -0.028295 0.371919 0.250037 0.176 Uiso 1 1 calc R U . . .
H86C H -0.177803 0.373990 0.255817 0.176 Uiso 1 1 calc R U . . .
C87 C -0.2398(16) 0.3449(4) 0.3011(5) 0.211(8) Uani 1 1 d . U . . .
H87A H -0.245240 0.357450 0.319373 0.317 Uiso 1 1 calc R U . . .
H87B H -0.309982 0.346551 0.280668 0.317 Uiso 1 1 calc R U . . .
H87C H -0.247348 0.329818 0.313501 0.317 Uiso 1 1 calc R U . . .
C88 C 0.2787(6) 0.29985(12) 0.35476(16) 0.0344(14) Uani 1 1 d . U . . .
H88A H 0.362670 0.305173 0.367643 0.041 Uiso 1 1 calc R U . . .
H88B H 0.293261 0.294953 0.329120 0.041 Uiso 1 1 calc R U . . .
C101 C 0.6574(6) 0.47349(11) 0.13274(16) 0.0309(13) Uani 1 1 d . U . . .
C102 C 0.6576(6) 0.45422(11) 0.15686(17) 0.0308(13) Uani 1 1 d . U . . .
C103 C 0.7492(7) 0.45336(12) 0.18822(19) 0.0413(16) Uani 1 1 d . U . . .
H103 H 0.746197 0.440623 0.205010 0.050 Uiso 1 1 calc R U . . .
C104 C 0.8446(7) 0.46998(13) 0.1964(2) 0.0470(17) Uani 1 1 d . U . . .
C105 C 0.8403(7) 0.48938(12) 0.17219(18) 0.0439(17) Uani 1 1 d . U . . .
H105 H 0.901996 0.501430 0.177662 0.053 Uiso 1 1 calc R U . . .
C106 C 0.7510(6) 0.49172(10) 0.14101(17) 0.0292(13) Uani 1 1 d . U . . .
C107 C 0.9475(9) 0.46889(17) 0.2307(2) 0.071(2) Uani 1 1 d . U . . .
C108 C 1.0774(10) 0.4704(3) 0.2176(4) 0.139(5) Uani 1 1 d . U . . .
H10D H 1.089507 0.457327 0.200861 0.209 Uiso 1 1 calc R U . . .
H10E H 1.084670 0.485107 0.204026 0.209 Uiso 1 1 calc R U . . .
H10F H 1.143786 0.469905 0.239255 0.209 Uiso 1 1 calc R U . . .
C109 C 0.9418(11) 0.4462(2) 0.2527(3) 0.120(4) Uani 1 1 d . U . . .
H10G H 0.942521 0.432920 0.235497 0.180 Uiso 1 1 calc R U . . .
H10H H 1.016838 0.445207 0.271772 0.180 Uiso 1 1 calc R U . . .
H10I H 0.862479 0.445811 0.264926 0.180 Uiso 1 1 calc R U . . .
C110 C 0.9468(12) 0.4891(2) 0.2544(3) 0.114(4) Uani 1 1 d . U . . .
H11C H 0.864201 0.489977 0.264945 0.171 Uiso 1 1 calc R U . . .
H11D H 1.017384 0.487938 0.274875 0.171 Uiso 1 1 calc R U . . .
H11E H 0.958268 0.503140 0.239645 0.171 Uiso 1 1 calc R U . . .
C111 C 0.5556(6) 0.43554(11) 0.14944(17) 0.0310(14) Uani 1 1 d . U . . .
H11F H 0.473308 0.442958 0.139249 0.037 Uiso 1 1 calc R U . . .
H11G H 0.541992 0.428060 0.173527 0.037 Uiso 1 1 calc R U . . .
C112 C 0.5178(6) 0.41328(10) 0.08655(16) 0.0262(12) Uani 1 1 d . U . . .
C113 C 0.5570(6) 0.39476(11) 0.06379(17) 0.0302(13) Uani 1 1 d . U . . .
C114 C 0.6615(6) 0.38109(11) 0.07638(17) 0.0302(13) Uani 1 1 d . U . . .
H114 H 0.685383 0.369093 0.060299 0.036 Uiso 1 1 calc R U . . .
C115 C 0.7342(6) 0.38367(11) 0.11096(17) 0.0313(13) Uani 1 1 d . U . . .
C116 C 0.6930(6) 0.40189(11) 0.13274(18) 0.0346(14) Uani 1 1 d . U . . .
H116 H 0.738868 0.404428 0.156839 0.041 Uiso 1 1 calc R U . . .
C117 C 0.5905(6) 0.41635(10) 0.12148(16) 0.0283(13) Uani 1 1 d . U . . .
C118 C 0.8451(6) 0.36732(11) 0.1248(2) 0.0411(16) Uani 1 1 d . U . . .
C119 C 0.7920(7) 0.34851(14) 0.1485(3) 0.070(3) Uani 1 1 d . U . . .
H11H H 0.724164 0.339845 0.133201 0.106 Uiso 1 1 calc R U . . .
H11I H 0.861653 0.337835 0.157872 0.106 Uiso 1 1 calc R U . . .
H11J H 0.755814 0.355707 0.169773 0.106 Uiso 1 1 calc R U . . .
C120 C 0.9077(8) 0.35676(16) 0.0923(3) 0.074(3) Uani 1 1 d . U . . .
H12A H 0.941112 0.369248 0.077534 0.111 Uiso 1 1 calc R U . . .
H12B H 0.978865 0.346544 0.102256 0.111 Uiso 1 1 calc R U . . .
H12C H 0.843384 0.347700 0.076384 0.111 Uiso 1 1 calc R U . . .
C122 C 0.4839(6) 0.38852(11) 0.02526(16) 0.0338(14) Uani 1 1 d . U . . .
H12D H 0.456955 0.371995 0.025680 0.041 Uiso 1 1 calc R U . . .
H12E H 0.404765 0.398132 0.021170 0.041 Uiso 1 1 calc R U . . .
C123 C 0.5756(6) 0.41410(11) -0.02255(17) 0.0327(14) Uani 1 1 d . U . . .
C124 C 0.6472(6) 0.41716(11) -0.05320(17) 0.0344(14) Uani 1 1 d . U . . .
C125 C 0.6966(6) 0.39721(12) -0.06938(18) 0.0380(15) Uani 1 1 d . U . . .
H125 H 0.743014 0.399079 -0.090473 0.046 Uiso 1 1 calc R U . . .
C126 C 0.6801(7) 0.37491(11) -0.05572(18) 0.0388(15) Uani 1 1 d . U . . .
C127 C 0.6119(6) 0.37270(11) -0.02462(17) 0.0354(15) Uani 1 1 d . U . . .
H127 H 0.598944 0.357630 -0.014801 0.042 Uiso 1 1 calc R U . . .
C128 C 0.5622(6) 0.39213(10) -0.00748(16) 0.0287(13) Uani 1 1 d . U . . .
C129 C 0.7281(8) 0.35270(12) -0.0744(2) 0.0542(19) Uani 1 1 d . U . . .
C130 C 0.6153(11) 0.3401(2) -0.0936(4) 0.152(5) Uani 1 1 d . U . . .
H13A H 0.569151 0.350282 -0.112564 0.228 Uiso 1 1 calc R U . . .
H13B H 0.644889 0.326135 -0.105768 0.228 Uiso 1 1 calc R U . . .
H13C H 0.557317 0.335598 -0.075201 0.228 Uiso 1 1 calc R U . . .
C132 C 0.8248(9) 0.35819(14) -0.1026(2) 0.069(2) Uani 1 1 d . U . . .
H13D H 0.899214 0.366507 -0.089707 0.103 Uiso 1 1 calc R U . . .
H13E H 0.853966 0.343623 -0.113070 0.103 Uiso 1 1 calc R U . . .
H13F H 0.782793 0.367928 -0.122817 0.103 Uiso 1 1 calc R U . . .
C131 C 0.8032(13) 0.33746(19) -0.0445(3) 0.125(4) Uani 1 1 d . U . . .
H13G H 0.877015 0.346216 -0.032274 0.188 Uiso 1 1 calc R U . . .
H13H H 0.746512 0.332933 -0.025740 0.188 Uiso 1 1 calc R U . . .
H13I H 0.834084 0.323471 -0.056307 0.188 Uiso 1 1 calc R U . . .
C133 C 0.6609(7) 0.44064(11) -0.07090(19) 0.0407(16) Uani 1 1 d . U . . .
H13J H 0.740391 0.440682 -0.083585 0.049 Uiso 1 1 calc R U . . .
H13K H 0.671527 0.452561 -0.050845 0.049 Uiso 1 1 calc R U . . .
C134 C 0.4552(7) 0.46464(10) -0.09287(16) 0.0330(14) Uani 1 1 d . U . . .
C135 C 0.3563(7) 0.46930(10) -0.12014(16) 0.0324(14) Uani 1 1 d . U . . .
C136 C 0.3496(8) 0.45744(11) -0.15413(18) 0.0455(18) Uani 1 1 d . U . . .
H136 H 0.281106 0.461113 -0.173022 0.055 Uiso 1 1 calc R U . . .
C137 C 0.4373(10) 0.44063(13) -0.1617(2) 0.063(2) Uani 1 1 d . U . . .
C138 C 0.5351(9) 0.43587(12) -0.13286(19) 0.054(2) Uani 1 1 d . U . . .
H138 H 0.595981 0.424040 -0.136671 0.065 Uiso 1 1 calc R U . . .
C139 C 0.5474(7) 0.44747(11) -0.09920(18) 0.0379(15) Uani 1 1 d . U . . .
C140 C 0.4334(12) 0.42763(15) -0.1985(2) 0.079(3) Uani 1 1 d . U . . .
C141 C 0.3592(13) 0.44014(17) -0.2304(2) 0.104(4) Uani 1 1 d . U . . .
H14A H 0.390049 0.456230 -0.231174 0.157 Uiso 1 1 calc R U . . .
H14B H 0.371425 0.432281 -0.253966 0.157 Uiso 1 1 calc R U . . .
H14C H 0.267236 0.440128 -0.226986 0.157 Uiso 1 1 calc R U . . .
C142 C 0.3973(12) 0.40265(14) -0.1935(2) 0.085(3) Uani 1 1 d . U . . .
H14D H 0.451448 0.396075 -0.171918 0.128 Uiso 1 1 calc R U . . .
H14E H 0.306342 0.401688 -0.189161 0.128 Uiso 1 1 calc R U . . .
H14F H 0.410531 0.393840 -0.216141 0.128 Uiso 1 1 calc R U . . .
C144 C 0.2485(6) 0.48727(11) -0.11596(18) 0.0348(15) Uani 1 1 d . U . . .
H14G H 0.163949 0.479371 -0.121223 0.042 Uiso 1 1 calc R U . . .
H14H H 0.256535 0.492619 -0.089561 0.042 Uiso 1 1 calc R U . . .
C151 C 0.2504(7) 0.46931(12) 0.6717(2) 0.0440(16) Uani 1 1 d . U . . .
H15A H 0.330559 0.460188 0.677859 0.053 Uiso 1 1 calc R U . . .
H15B H 0.203623 0.470112 0.694140 0.053 Uiso 1 1 calc R U . . .
C152 C 0.2807(7) 0.49366(14) 0.6582(2) 0.0543(19) Uani 1 1 d . U . . .
H15C H 0.354663 0.493485 0.643130 0.065 Uiso 1 1 calc R U . . .
H15D H 0.299233 0.504608 0.679414 0.065 Uiso 1 1 calc R U . . .
C153 C 0.1531(8) 0.49993(15) 0.6338(2) 0.061(2) Uani 1 1 d . U . . .
H15E H 0.088707 0.506280 0.649306 0.073 Uiso 1 1 calc R U . . .
H15F H 0.168049 0.511420 0.614147 0.073 Uiso 1 1 calc R U . . .
C154 C 0.1102(7) 0.47719(14) 0.6169(2) 0.0472(17) Uani 1 1 d . U . . .
H15G H 0.015093 0.475848 0.615320 0.057 Uiso 1 1 calc R U . . .
H15H H 0.135981 0.475861 0.591294 0.057 Uiso 1 1 calc R U . . .
C211 C 0.5691(8) 0.2798(2) 0.3196(3) 0.077(3) Uani 1 1 d . U . . .
C212 C 0.5832(11) 0.2848(3) 0.2798(3) 0.121(5) Uani 1 1 d . U . . .
H21G H 0.675039 0.285315 0.276352 0.181 Uiso 1 1 calc R U . . .
H21H H 0.543229 0.299850 0.272722 0.181 Uiso 1 1 calc R U . . .
H21I H 0.540567 0.272518 0.263932 0.181 Uiso 1 1 calc R U . . .
C221 C 0.5920(8) 0.21459(17) 0.4232(3) 0.066(2) Uani 1 1 d . U . . .
C222 C 0.6170(11) 0.19107(19) 0.4327(3) 0.097(3) Uani 1 1 d . U . . .
H22C H 0.710496 0.188518 0.436788 0.146 Uiso 1 1 calc R U . . .
H22D H 0.579192 0.181066 0.412158 0.146 Uiso 1 1 calc R U . . .
H22E H 0.578756 0.187279 0.455623 0.146 Uiso 1 1 calc R U . . .
C251 C -0.1416(7) 0.41840(13) 0.5975(2) 0.0490(19) Uani 1 1 d . U . . .
C252 C -0.2753(6) 0.41248(16) 0.5858(2) 0.065(3) Uani 1 1 d . U . . .
H25A H -0.279488 0.400601 0.566097 0.097 Uiso 1 1 calc R U . . .
H25B H -0.321984 0.426428 0.576117 0.097 Uiso 1 1 calc R U . . .
H25C H -0.314786 0.406417 0.607336 0.097 Uiso 1 1 calc R U . . .
C261 C -0.0017(7) 0.39753(13) 0.5156(2) 0.051(2) Uani 1 1 d . U . . .
C262 C -0.1286(8) 0.3887(2) 0.4921(3) 0.099(4) Uani 1 1 d . U . . .
H26A H -0.200219 0.399107 0.495988 0.148 Uiso 1 1 calc R U . . .
H26B H -0.148472 0.372891 0.500196 0.148 Uiso 1 1 calc R U . . .
H26C H -0.116396 0.388440 0.465424 0.148 Uiso 1 1 calc R U . . .
C27A C 0.1908(19) 0.3641(3) 0.0589(5) 0.088(3) Uiso 0.598(15) 1 d D U P D 1
C28A C 0.1415(17) 0.3447(3) 0.0310(5) 0.088(3) Uiso 0.598(15) 1 d D U P D 1
H28A H 0.205817 0.341788 0.013718 0.132 Uiso 0.598(15) 1 calc R U P D 1
H28B H 0.060179 0.349657 0.016825 0.132 Uiso 0.598(15) 1 calc R U P D 1
H28C H 0.127152 0.330427 0.044911 0.132 Uiso 0.598(15) 1 calc R U P D 1
C28B C 0.138(3) 0.3559(5) 0.0087(7) 0.088(3) Uiso 0.402(15) 1 d D U P D 2
H28D H 0.170842 0.362791 -0.013299 0.132 Uiso 0.402(15) 1 calc R U P D 2
H28E H 0.043675 0.355511 0.004964 0.132 Uiso 0.402(15) 1 calc R U P D 2
H28F H 0.171394 0.339941 0.012260 0.132 Uiso 0.402(15) 1 calc R U P D 2
C27B C 0.185(3) 0.3709(5) 0.0447(6) 0.088(3) Uiso 0.402(15) 1 d D U P D 2
C281 C -0.0116(11) 0.4340(2) 0.0844(3) 0.096(3) Uani 1 1 d . U . . .
C282 C -0.1453(12) 0.4414(2) 0.0838(4) 0.133(4) Uani 1 1 d . U . . .
H28G H -0.198730 0.433369 0.063556 0.199 Uiso 1 1 calc R U . . .
H28H H -0.151083 0.458287 0.079641 0.199 Uiso 1 1 calc R U . . .
H28I H -0.176216 0.437652 0.107896 0.199 Uiso 1 1 calc R U . . .
O1 O 0.4080(3) 0.28091(7) 0.42593(11) 0.0266(9) Uani 1 1 d . U . . .
O2 O 0.3107(4) 0.27799(7) 0.51130(11) 0.0312(10) Uani 1 1 d . U . . .
O3 O 0.3757(4) 0.31557(6) 0.57384(10) 0.0249(9) Uani 1 1 d . U . . .
O4 O 0.4372(4) 0.35875(7) 0.62706(10) 0.0277(9) Uani 1 1 d . U . . .
O5 O 0.2908(3) 0.40992(6) 0.61277(10) 0.0232(9) Uani 1 1 d . U . . .
O6 O 0.3916(3) 0.41246(7) 0.52819(11) 0.0278(9) Uani 1 1 d . U . . .
O7 O 0.3367(4) 0.37425(7) 0.46668(10) 0.0267(9) Uani 1 1 d . U . . .
O8 O 0.2697(4) 0.33187(8) 0.41338(11) 0.0373(11) Uani 1 1 d . U . . .
O9 O 0.4062(4) 0.32035(7) 0.48331(11) 0.0259(9) Uani 1 1 d . U . . .
O10 O 0.3019(4) 0.36979(7) 0.55613(10) 0.0243(9) Uani 1 1 d . U . . .
O24 O 0.1173(6) 0.36274(12) 0.6192(2) 0.085(2) Uani 1 1 d . U . . .
O12 O 0.1176(7) 0.41253(14) 0.6857(2) 0.103(2) Uani 1 1 d . U . . .
N13 N 0.6125(6) 0.28049(13) 0.5038(2) 0.076(2) Uani 1 1 d D U . . .
O14 O 0.5850(6) 0.32697(13) 0.41618(19) 0.092(2) Uani 1 1 d . U . . .
O15 O 0.1705(4) 0.45902(8) 0.64056(13) 0.0431(11) Uani 1 1 d . U . . .
O16 O 0.4159(4) 0.42646(7) 0.07503(11) 0.0314(10) Uani 1 1 d . U . . .
O17 O 0.5254(4) 0.43227(7) -0.00612(12) 0.0389(11) Uani 1 1 d . U . . .
O18 O 0.4680(4) 0.47663(7) -0.05992(11) 0.0342(10) Uani 1 1 d . U . . .
O19 O 0.5741(4) 0.47475(7) 0.10212(11) 0.0361(11) Uani 1 1 d . U . . .
O20 O 0.4327(4) 0.47152(7) 0.02903(11) 0.0322(10) Uani 1 1 d . U . . .
O21 O 0.2107(7) 0.43578(16) -0.0018(2) 0.113(3) Uani 1 1 d . U . . .
O22 O 0.2751(7) 0.40856(16) 0.1568(3) 0.153(3) Uani 1 1 d . U . . .
O23 O 0.2733(8) 0.47521(17) 0.1007(3) 0.139(3) Uani 1 1 d . U . . .
N1 N 0.5599(6) 0.27506(15) 0.3497(2) 0.074(2) Uani 1 1 d . U . . .
N2 N 0.5722(6) 0.23303(14) 0.4150(2) 0.071(2) Uani 1 1 d . U . . .
N3 N 0.7433(6) 0.27745(16) 0.4257(2) 0.100(3) Uani 1 1 d D U . . .
N5 N -0.0346(6) 0.42145(11) 0.60714(18) 0.0535(17) Uani 1 1 d . U . . .
N6 N 0.0843(6) 0.40500(14) 0.53233(18) 0.065(2) Uani 1 1 d . U . . .
N7 N 0.2294(9) 0.38177(17) 0.0725(3) 0.124(4) Uani 1 1 d D U . . .
N8 N 0.0901(9) 0.42703(18) 0.0844(3) 0.121(4) Uani 1 1 d . U . . .
Br1 Br 0.09576(6) 0.33439(2) 0.50224(2) 0.03691(18) Uani 1 1 d . U . . .
Br2 Br 0.61403(6) 0.35598(2) 0.53904(2) 0.03883(19) Uani 1 1 d . U . . .
Br3 Br 0.75003(7) 0.48490(2) 0.01268(2) 0.0513(2) Uani 1 1 d . U . . .
C121 C 0.9495(8) 0.38015(15) 0.1499(3) 0.075(3) Uani 1 1 d . U . . .
H12F H 0.986092 0.392486 0.135489 0.112 Uiso 1 1 calc R U . . .
H12G H 0.911848 0.387059 0.171157 0.112 Uiso 1 1 calc R U . . .
H12H H 1.017687 0.369186 0.159256 0.112 Uiso 1 1 calc R U . . .
N24 N 0.1658(9) 0.43877(17) 0.4690(3) 0.113(3) Uani 1 1 d . U . . .
C239 C 0.0469(13) 0.4367(2) 0.4496(4) 0.121(5) Uani 1 1 d . U . . .
C143 C 0.5800(12) 0.42512(19) -0.2110(3) 0.100(3) Uani 1 1 d . U . . .
H14I H 0.635422 0.416976 -0.191237 0.149 Uiso 1 1 calc R U . . .
H14J H 0.576492 0.416249 -0.234413 0.149 Uiso 1 1 calc R U . . .
H14K H 0.615426 0.440650 -0.214723 0.149 Uiso 1 1 calc R U . . .
C240 C -0.0513(12) 0.4330(3) 0.4313(3) 0.131(5) Uani 1 1 d . U . . .
H24G H -0.055851 0.442114 0.408115 0.197 Uiso 1 1 calc R U . . .
H24H H -0.122855 0.437326 0.445338 0.197 Uiso 1 1 calc R U . . .
H24I H -0.057265 0.416348 0.425072 0.197 Uiso 1 1 calc R U . . .
C24A C 0.6974(13) 0.2909(3) 0.5237(5) 0.0774(19) Uiso 0.639(10) 1 d D U P E 1
C24B C 0.8318(12) 0.2977(3) 0.5389(4) 0.0774(19) Uiso 0.639(10) 1 d D U P E 1
H24A H 0.877279 0.303757 0.518519 0.116 Uiso 0.639(10) 1 calc R U P E 1
H24B H 0.877636 0.283955 0.549918 0.116 Uiso 0.639(10) 1 calc R U P E 1
H24C H 0.828680 0.309659 0.558173 0.116 Uiso 0.639(10) 1 calc R U P E 1
C24C C 0.7251(15) 0.2851(5) 0.5041(9) 0.0774(19) Uiso 0.361(10) 1 d D U P E 2
C24D C 0.8670(18) 0.2812(5) 0.5040(8) 0.0774(19) Uiso 0.361(10) 1 d D U P E 2
H24D H 0.899962 0.291586 0.485626 0.116 Uiso 0.361(10) 1 calc R U P E 2
H24E H 0.882449 0.264957 0.497203 0.116 Uiso 0.361(10) 1 calc R U P E 2
H24F H 0.911626 0.284412 0.528982 0.116 Uiso 0.361(10) 1 calc R U P E 2
C23A C 0.8493(11) 0.2761(3) 0.4405(4) 0.0774(19) Uiso 0.728(10) 1 d D U P F 1
C23B C 0.9898(11) 0.2798(2) 0.4534(4) 0.0774(19) Uiso 0.728(10) 1 d D U P F 1
H23A H 1.041328 0.274968 0.433561 0.116 Uiso 0.728(10) 1 calc R U P F 1
H23B H 1.014532 0.270541 0.476020 0.116 Uiso 0.728(10) 1 calc R U P F 1
H23C H 1.005476 0.296343 0.459055 0.116 Uiso 0.728(10) 1 calc R U P F 1
C23C C 0.844(2) 0.2882(6) 0.4219(11) 0.0774(19) Uiso 0.272(10) 1 d D U P F 2
C23D C 0.971(2) 0.3002(6) 0.4182(10) 0.0774(19) Uiso 0.272(10) 1 d D U P F 2
H23D H 1.005438 0.294640 0.395507 0.116 Uiso 0.272(10) 1 calc R U P F 2
H23E H 1.032398 0.296678 0.440201 0.116 Uiso 0.272(10) 1 calc R U P F 2
H23F H 0.957297 0.317081 0.416411 0.116 Uiso 0.272(10) 1 calc R U P F 2
C30A C 0.5388(18) 0.2337(4) 0.6886(7) 0.070(2) Uiso 0.350(7) 1 d D . P B 2
H30D H 0.609630 0.244972 0.691546 0.104 Uiso 0.350(7) 1 calc R U P B 2
H30E H 0.551763 0.222033 0.708667 0.104 Uiso 0.350(7) 1 calc R U P B 2
H30F H 0.536965 0.225927 0.664216 0.104 Uiso 0.350(7) 1 calc R U P B 2
C31A C 0.436(3) 0.2573(4) 0.7292(5) 0.070(2) Uiso 0.350(7) 1 d D . P B 2
H31D H 0.500724 0.269552 0.728366 0.104 Uiso 0.350(7) 1 calc R U P B 2
H31E H 0.356918 0.263946 0.737202 0.104 Uiso 0.350(7) 1 calc R U P B 2
H31F H 0.469290 0.245198 0.747021 0.104 Uiso 0.350(7) 1 calc R U P B 2
C32A C 0.312(2) 0.2282(4) 0.6862(8) 0.070(2) Uiso 0.350(7) 1 d D . P B 2
H32D H 0.302235 0.223021 0.660015 0.104 Uiso 0.350(7) 1 calc R U P B 2
H32E H 0.341469 0.215181 0.702597 0.104 Uiso 0.350(7) 1 calc R U P B 2
H32F H 0.229097 0.233930 0.692778 0.104 Uiso 0.350(7) 1 calc R U P B 2
C43A C 0.8686(15) 0.3297(3) 0.7598(6) 0.0608(19) Uiso 0.436(9) 1 d D . P C 2
H43D H 0.923441 0.339574 0.745949 0.091 Uiso 0.436(9) 1 calc R U P C 2
H43E H 0.915076 0.325646 0.784230 0.091 Uiso 0.436(9) 1 calc R U P C 2
H43F H 0.846295 0.315460 0.745478 0.091 Uiso 0.436(9) 1 calc R U P C 2
C42A C 0.6783(18) 0.3252(3) 0.7866(5) 0.0608(19) Uiso 0.436(9) 1 d D . P C 2
H42D H 0.728164 0.322592 0.811079 0.091 Uiso 0.436(9) 1 calc R U P C 2
H42E H 0.591386 0.330596 0.790207 0.091 Uiso 0.436(9) 1 calc R U P C 2
H42F H 0.672279 0.310645 0.772292 0.091 Uiso 0.436(9) 1 calc R U P C 2
C41A C 0.770(2) 0.3661(3) 0.7871(5) 0.0608(19) Uiso 0.436(9) 1 d D . P C 2
H41D H 0.813294 0.376984 0.771582 0.091 Uiso 0.436(9) 1 calc R U P C 2
H41E H 0.688582 0.372866 0.792923 0.091 Uiso 0.436(9) 1 calc R U P C 2
H41F H 0.826115 0.363109 0.810514 0.091 Uiso 0.436(9) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'
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
Li6 Li5 Li4 67.9(4) . . ?
Li6 Li5 Co3 93.8(5) . . ?
Co3 Li5 Li4 159.2(5) . . ?
O4 Li5 Li4 138.0(6) . . ?
O4 Li5 Li6 123.8(6) . . ?
O4 Li5 Co3 44.9(3) . . ?
O4 Li5 O5 119.7(6) . . ?
O4 Li5 O10 92.5(5) . . ?
O4 Li5 O24 118.4(7) . . ?
O5 Li5 Li4 31.3(3) . . ?
O5 Li5 Li6 50.9(4) . . ?
O5 Li5 Co3 128.7(6) . . ?
O5 Li5 O10 101.9(6) . . ?
O5 Li5 O24 113.8(6) . . ?
O10 Li5 Li4 117.9(5) . . ?
O10 Li5 Li6 52.1(4) . . ?
O10 Li5 Co3 48.7(3) . . ?
O24 Li5 Li4 83.2(5) . . ?
O24 Li5 Li6 112.6(6) . . ?
O24 Li5 Co3 114.2(6) . . ?
O24 Li5 O10 104.6(6) . . ?
Li6 Co4 Co3 86.25(19) . . ?
O6 Co4 Li6 44.6(2) . . ?
O6 Co4 Co3 119.98(15) . . ?
O6 Co4 O7 109.21(19) . . ?
O6 Co4 O10 93.61(18) . . ?
O6 Co4 Br2 125.90(14) . . ?
O7 Co4 Li6 115.3(2) . . ?
O7 Co4 Co3 124.44(14) . . ?
O7 Co4 O10 112.21(18) . . ?
O7 Co4 Br2 114.53(14) . . ?
O10 Co4 Li6 49.5(2) . . ?
O10 Co4 Co3 44.67(11) . . ?
O10 Co4 Br2 97.79(13) . . ?
Br2 Co4 Li6 127.96(19) . . ?
Br2 Co4 Co3 53.21(4) . . ?
Li5A Li8 Li9 162.0(6) . . ?
Li7 Li8 Li5A 94.8(5) . . ?
Li7 Li8 Li9 69.1(5) . . ?
O16 Li8 Li5A 129.1(6) . . ?
O16 Li8 Li7 50.2(4) . . ?
O16 Li8 Li9 33.7(4) . . ?
O16 Li8 O20 101.5(6) . . ?
O19 Li8 Li5A 45.8(3) . . ?
O19 Li8 Li7 125.1(7) . . ?
O19 Li8 Li9 137.8(7) . . ?
O19 Li8 O16 119.7(7) . . ?
O19 Li8 O20 94.8(6) . . ?
O19 Li8 O23 110.4(7) . . ?
O20 Li8 Li5A 50.1(3) . . ?
O20 Li8 Li7 52.2(4) . . ?
O20 Li8 Li9 118.3(6) . . ?
O23 Li8 Li5A 111.8(7) . . ?
O23 Li8 Li7 120.8(7) . . ?
O23 Li8 Li9 84.2(6) . . ?
O23 Li8 O16 117.8(7) . . ?
O23 Li8 O20 108.8(7) . . ?
Li8 Li5A Co6 117.9(3) . 3_665 ?
Li8 Li5A Co6 85.7(3) . . ?
Co6 Li5A Co6 89.02(6) . 3_665 ?
O18 Li5A Li8 116.8(3) 3_665 . ?
O18 Li5A Co6 123.82(15) 3_665 . ?
O18 Li5A Co6 34.83(12) 3_665 3_665 ?
O18 Li5A O19 113.4(2) 3_665 . ?
O18 Li5A O20 112.74(19) 3_665 . ?
O18 Li5A Br3 112.70(16) 3_665 . ?
O19 Li5A Li8 44.7(3) . . ?
O19 Li5A Co6 141.47(16) . 3_665 ?
O19 Li5A Co6 117.39(16) . . ?
O19 Li5A O20 92.39(19) . . ?
O19 Li5A Br3 123.07(16) . . ?
O20 Li5A Li8 48.7(3) . . ?
O20 Li5A Co6 87.66(13) . 3_665 ?
O20 Li5A Co6 44.92(12) . . ?
O20 Li5A Br3 98.96(14) . . ?
Br3 Li5A Li8 128.4(3) . . ?
Br3 Li5A Co6 54.14(5) . . ?
Br3 Li5A Co6 94.85(7) . 3_665 ?
Li2 Co2 Co1 85.8(2) . . ?
O2 Co2 Li2 44.0(2) . . ?
O2 Co2 Co1 117.23(15) . . ?
O2 Co2 O9 92.80(18) . . ?
O2 Co2 Br1 121.60(15) . . ?
O3 Co2 Li2 116.1(2) . . ?
O3 Co2 Co1 128.04(14) . . ?
O3 Co2 O2 109.67(19) . . ?
O3 Co2 O9 115.11(19) . . ?
O3 Co2 Br1 116.44(15) . . ?
O9 Co2 Li2 49.7(2) . . ?
O9 Co2 Co1 44.52(12) . . ?
O9 Co2 Br1 98.05(13) . . ?
Br1 Co2 Li2 126.5(2) . . ?
Br1 Co2 Co1 53.69(5) . . ?
Li3 Li1 Li2 46.4(3) . . ?
C1 Li1 Li2 57.5(3) . . ?
C1 Li1 Li3 57.5(3) . . ?
O1 Li1 Li2 34.4(3) . . ?
O1 Li1 Li3 35.0(3) . . ?
O1 Li1 C1 27.7(2) . . ?
O1 Li1 N1 112.4(7) . . ?
O1 Li1 N2 109.9(6) . . ?
O1 Li1 N3 125.6(8) . . ?
N1 Li1 Li2 143.5(6) . . ?
N1 Li1 Li3 98.5(6) . . ?
N1 Li1 C1 98.2(5) . . ?
N1 Li1 N2 107.4(7) . . ?
N2 Li1 Li2 101.3(6) . . ?
N2 Li1 Li3 143.8(6) . . ?
N2 Li1 C1 93.5(5) . . ?
N3 Li1 Li2 96.5(6) . . ?
N3 Li1 Li3 100.5(6) . . ?
N3 Li1 C1 153.0(7) . . ?
N3 Li1 N1 100.7(6) . . ?
N3 Li1 N2 99.0(6) . . ?
Co2 Li2 Li1 159.2(5) . . ?
Li3 Li2 Co2 95.1(4) . . ?
Li3 Li2 Li1 64.5(4) . . ?
O1 Li2 Co2 129.0(4) . . ?
O1 Li2 Li1 33.7(3) . . ?
O1 Li2 Li3 48.3(3) . . ?
O1 Li2 O9 99.7(5) . . ?
O1 Li2 N13 115.1(5) . . ?
O2 Li2 Co2 46.6(3) . . ?
O2 Li2 Li1 143.7(5) . . ?
O2 Li2 Li3 127.4(5) . . ?
O2 Li2 O1 122.8(5) . . ?
O2 Li2 O9 94.6(4) . . ?
O2 Li2 N13 114.1(6) . . ?
O9 Li2 Co2 48.9(2) . . ?
O9 Li2 Li1 113.7(5) . . ?
O9 Li2 Li3 52.5(3) . . ?
N13 Li2 Co2 111.8(4) . . ?
N13 Li2 Li1 81.6(4) . . ?
N13 Li2 Li3 113.5(5) . . ?
N13 Li2 O9 104.6(5) . . ?
Li2 Li3 Li1 69.1(4) . . ?
Li2 Li3 Co1 92.9(4) . . ?
Co1 Li3 Li1 161.2(5) . . ?
O1 Li3 Li1 35.8(3) . . ?
O1 Li3 Li2 50.8(3) . . ?
O1 Li3 Co1 127.6(5) . . ?
O1 Li3 O9 101.9(5) . . ?
O1 Li3 O14 114.3(5) . . ?
O8 Li3 Li1 142.6(5) . . ?
O8 Li3 Li2 123.9(5) . . ?
O8 Li3 Co1 44.4(3) . . ?
O8 Li3 O1 120.7(5) . . ?
O8 Li3 O9 91.8(5) . . ?
O8 Li3 O14 116.4(6) . . ?
O9 Li3 Li1 117.8(5) . . ?
O9 Li3 Li2 52.2(3) . . ?
O9 Li3 Co1 48.1(2) . . ?
O14 Li3 Li1 78.8(4) . . ?
O14 Li3 Li2 114.4(5) . . ?
O14 Li3 Co1 115.1(5) . . ?
O14 Li3 O9 106.1(5) . . ?
Li6 Li4 Li5 43.8(3) . . ?
C45 Li4 Li5 56.0(3) . . ?
C45 Li4 Li6 57.4(3) . . ?
O5 Li4 Li5 31.6(3) . . ?
O5 Li4 Li6 32.1(3) . . ?
O5 Li4 C45 30.0(2) . . ?
O5 Li4 O12 112.2(6) . . ?
O5 Li4 O15 115.4(6) . . ?
O5 Li4 N5 119.9(6) . . ?
O12 Li4 Li5 91.6(5) . . ?
O12 Li4 Li6 135.3(5) . . ?
O12 Li4 C45 104.6(5) . . ?
O15 Li4 Li5 146.5(5) . . ?
O15 Li4 Li6 115.6(5) . . ?
O15 Li4 C45 91.1(4) . . ?
O15 Li4 O12 104.2(6) . . ?
O15 Li4 N5 105.1(6) . . ?
N5 Li4 Li5 101.8(5) . . ?
N5 Li4 Li6 91.2(4) . . ?
N5 Li4 C45 148.5(6) . . ?
N5 Li4 O12 97.5(5) . . ?
Li5 Li6 Co4 95.6(4) . . ?
Li5 Li6 Li4 68.3(4) . . ?
Co4 Li6 Li4 161.3(4) . . ?
O5 Li6 Li5 50.6(4) . . ?
O5 Li6 Co4 130.1(4) . . ?
O5 Li6 Li4 31.7(3) . . ?
O5 Li6 O10 102.1(4) . . ?
O5 Li6 N6 116.6(5) . . ?
O6 Li6 Li5 129.2(5) . . ?
O6 Li6 Co4 46.3(2) . . ?
O6 Li6 Li4 137.8(5) . . ?
O6 Li6 O5 122.9(5) . . ?
O6 Li6 O10 95.4(4) . . ?
O6 Li6 N6 113.5(5) . . ?
O10 Li6 Li5 52.6(4) . . ?
O10 Li6 Co4 49.6(2) . . ?
O10 Li6 Li4 118.8(4) . . ?
O10 Li6 N6 98.8(4) . . ?
N6 Li6 Li5 110.1(5) . . ?
N6 Li6 Co4 108.7(4) . . ?
N6 Li6 Li4 86.5(4) . . ?
Li8 Li7 Li9 65.6(5) . . ?
Li8 Li7 Co6 93.3(5) . . ?
Co6 Li7 Li9 157.8(5) . . ?
O16 Li7 Li8 50.6(4) . . ?
O16 Li7 Li9 31.4(4) . . ?
O16 Li7 Co6 128.8(5) . . ?
O16 Li7 O20 101.5(5) . . ?
O16 Li7 O21 114.3(6) . . ?
O17 Li7 Li8 122.9(6) . . ?
O17 Li7 Li9 140.3(5) . . ?
O17 Li7 Co6 45.6(3) . . ?
O17 Li7 O16 119.2(5) . . ?
O17 Li7 O20 93.0(5) . . ?
O17 Li7 O21 118.5(6) . . ?
O20 Li7 Li8 51.7(4) . . ?
O20 Li7 Li9 114.6(5) . . ?
O20 Li7 Co6 48.7(3) . . ?
O21 Li7 Li8 113.6(6) . . ?
O21 Li7 Li9 83.2(5) . . ?
O21 Li7 Co6 113.4(5) . . ?
O21 Li7 O20 104.3(5) . . ?
Li8 Li9 Li7 45.3(4) . . ?
C112 Li9 Li8 58.3(4) . . ?
C112 Li9 Li7 55.9(3) . . ?
O16 Li9 Li8 34.9(4) . . ?
O16 Li9 Li7 32.2(4) . . ?
O16 Li9 C112 28.6(3) . . ?
O16 Li9 O22 117.1(8) . . ?
O16 Li9 N7 111.7(8) . . ?
O16 Li9 N8 123.5(9) . . ?
O22 Li9 Li8 105.5(7) . . ?
O22 Li9 Li7 147.8(7) . . ?
O22 Li9 C112 100.0(6) . . ?
N7 Li9 Li8 143.8(8) . . ?
N7 Li9 Li7 99.7(7) . . ?
N7 Li9 C112 97.2(6) . . ?
N7 Li9 O22 104.9(8) . . ?
N7 Li9 N8 99.0(8) . . ?
N8 Li9 Li8 96.1(7) . . ?
N8 Li9 Li7 98.8(7) . . ?
N8 Li9 C112 152.1(8) . . ?
N8 Li9 O22 97.6(7) . . ?
Li3 Co1 Co2 86.1(2) . . ?
O7 Co1 Co2 122.75(12) . . ?
O7 Co1 Li3 113.0(2) . . ?
O7 Co1 O9 109.43(16) . . ?
O7 Co1 Br1 115.40(13) . . ?
O8 Co1 Co2 118.95(15) . . ?
O8 Co1 Li3 44.2(2) . . ?
O8 Co1 O7 110.29(19) . . ?
O8 Co1 O9 92.65(17) . . ?
O8 Co1 Br1 123.77(15) . . ?
O9 Co1 Co2 44.56(12) . . ?
O9 Co1 Li3 49.2(2) . . ?
O9 Co1 Br1 101.15(12) . . ?
Br1 Co1 Co2 56.75(5) . . ?
Br1 Co1 Li3 129.8(2) . . ?
Li5 Co3 Co4 84.3(3) . . ?
O3 Co3 Li5 113.4(3) . . ?
O3 Co3 Co4 124.98(12) . . ?
O3 Co3 O10 110.86(16) . . ?
O3 Co3 Br2 115.82(13) . . ?
O4 Co3 Li5 44.7(3) . . ?
O4 Co3 Co4 116.05(13) . . ?
O4 Co3 O3 111.52(17) . . ?
O4 Co3 O10 91.86(16) . . ?
O4 Co3 Br2 122.24(13) . . ?
O10 Co3 Li5 48.2(3) . . ?
O10 Co3 Co4 43.91(11) . . ?
O10 Co3 Br2 100.24(11) . . ?
Br2 Co3 Li5 128.8(3) . . ?
Br2 Co3 Co4 56.42(4) . . ?
Li7 Co6 Li5A 86.1(2) . . ?
O17 Co6 Li5A 115.18(14) . . ?
O17 Co6 Li7 43.2(2) . . ?
O17 Co6 O18 113.28(19) . . ?
O17 Co6 O20 90.71(18) . . ?
O17 Co6 Br3 120.94(15) . . ?
O18 Co6 Li5A 125.25(13) . . ?
O18 Co6 Li7 114.3(3) . . ?
O18 Co6 O20 111.24(17) . . ?
O18 Co6 Br3 114.84(14) . . ?
O20 Co6 Li5A 45.80(13) . . ?
O20 Co6 Li7 48.7(2) . . ?
O20 Co6 Br3 101.73(13) . . ?
Br3 Co6 Li5A 56.03(5) . . ?
Br3 Co6 Li7 129.5(2) . . ?
C2 C1 Li1 113.5(5) . . ?
C6 C1 Li1 110.9(5) . . ?
C6 C1 C2 118.6(5) . . ?
O1 C1 Li1 40.7(4) . . ?
O1 C1 C2 120.8(5) . . ?
O1 C1 C6 120.6(5) . . ?
C1 C2 C11 123.7(5) . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 C11 117.6(5) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 C2 124.3(6) . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C7 122.3(6) . . ?
C5 C4 C3 114.8(5) . . ?
C5 C4 C7 122.9(6) . . ?
C4 C5 H5 117.6 . . ?
C4 C5 C6 124.8(6) . . ?
C6 C5 H5 117.6 . . ?
C1 C6 C5 118.9(6) . . ?
C1 C6 C88 123.6(5) . . ?
C5 C6 C88 117.5(5) . . ?
C8 C7 C4 108.1(5) . . ?
C8 C7 C10 108.5(6) . . ?
C9 C7 C4 110.9(6) . . ?
C9 C7 C8 107.8(6) . . ?
C9 C7 C10 110.1(6) . . ?
C10 C7 C4 111.4(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 108.9 . . ?
C2 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C17 C11 C2 113.3(5) . . ?
C17 C11 H11A 108.9 . . ?
C17 C11 H11B 108.9 . . ?
C13 C12 C17 118.6(5) . . ?
O2 C12 C13 121.3(5) . . ?
O2 C12 C17 120.2(5) . . ?
C12 C13 C14 120.0(6) . . ?
C12 C13 C22 120.6(5) . . ?
C14 C13 C22 119.3(5) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 117.8(6) . . ?
C14 C15 C18 120.6(6) . . ?
C16 C15 C18 121.6(6) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.8(6) . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C11 119.2(5) . . ?
C16 C17 C11 121.3(5) . . ?
C16 C17 C12 119.4(6) . . ?
C15 C18 C20A 103.0(8) . . ?
C15 C18 C20B 102.9(10) . . ?
C19A C18 C15 117.4(9) . . ?
C19A C18 C20A 105.5(9) . . ?
C21A C18 C15 113.6(9) . . ?
C21A C18 C19A 112.7(10) . . ?
C21A C18 C20A 102.5(9) . . ?
C21B C18 C15 117.3(11) . . ?
C21B C18 C20B 105.5(11) . . ?
C21B C18 C19B 116.6(12) . . ?
C19B C18 C15 110.4(11) . . ?
C19B C18 C20B 101.8(10) . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C21A H21A 109.5 . . ?
C18 C21A H21B 109.5 . . ?
C18 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C13 C22 H22A 108.6 . . ?
C13 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C28 C22 C13 114.6(5) . . ?
C28 C22 H22A 108.6 . . ?
C28 C22 H22B 108.6 . . ?
C28 C23 C24 119.7(5) . . ?
O3 C23 C24 119.3(5) . . ?
O3 C23 C28 121.0(5) . . ?
C23 C24 C33 124.6(5) . . ?
C25 C24 C23 117.9(5) . . ?
C25 C24 C33 117.4(5) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 C24 123.4(6) . . ?
C26 C25 H25 118.3 . . ?
C25 C26 C27 116.4(5) . . ?
C25 C26 C29 123.6(6) . . ?
C27 C26 C29 120.0(6) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 C26 123.0(6) . . ?
C28 C27 H27 118.5 . . ?
C23 C28 C22 121.3(5) . . ?
C27 C28 C22 119.1(5) . . ?
C27 C28 C23 119.6(5) . . ?
C26 C29 C30 112.8(8) . . ?
C26 C29 C31 107.6(7) . . ?
C26 C29 C30A 104.4(11) . . ?
C30 C29 C31 104.0(9) . . ?
C32 C29 C26 114.0(8) . . ?
C32 C29 C30 111.0(9) . . ?
C32 C29 C31 106.7(9) . . ?
C31A C29 C26 111.5(11) . . ?
C31A C29 C30A 98.5(15) . . ?
C32A C29 C26 117.6(12) . . ?
C32A C29 C30A 103.3(15) . . ?
C32A C29 C31A 118.1(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C33 H33A 108.9 . . ?
C24 C33 H33B 108.9 . . ?
C24 C33 C39 113.6(5) . . ?
H33A C33 H33B 107.7 . . ?
C39 C33 H33A 108.9 . . ?
C39 C33 H33B 108.9 . . ?
C39 C34 C35 118.3(5) . . ?
O4 C34 C35 119.3(5) . . ?
O4 C34 C39 122.2(5) . . ?
C34 C35 C44 117.3(5) . . ?
C36 C35 C34 120.0(6) . . ?
C36 C35 C44 122.7(5) . . ?
C35 C36 H36 118.3 . . ?
C35 C36 C37 123.5(6) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C38 115.9(5) . . ?
C36 C37 C40 120.9(6) . . ?
C38 C37 C40 123.0(6) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 C37 123.8(6) . . ?
C39 C38 H38 118.1 . . ?
C34 C39 C33 121.2(5) . . ?
C38 C39 C33 120.3(5) . . ?
C38 C39 C34 118.5(6) . . ?
C37 C40 C41 109.4(8) . . ?
C37 C40 C42 108.2(8) . . ?
C37 C40 C43A 108.4(10) . . ?
C37 C40 C41A 110.6(9) . . ?
C41 C40 C42 106.4(10) . . ?
C43 C40 C37 114.8(8) . . ?
C43 C40 C41 118.8(10) . . ?
C43 C40 C42 97.7(9) . . ?
C42A C40 C37 110.5(9) . . ?
C42A C40 C43A 99.7(12) . . ?
C42A C40 C41A 114.3(13) . . ?
C41A C40 C43A 112.7(12) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C44 H44A 108.4 . . ?
C35 C44 H44B 108.4 . . ?
H44A C44 H44B 107.4 . . ?
C50 C44 C35 115.7(5) . . ?
C50 C44 H44A 108.4 . . ?
C50 C44 H44B 108.4 . . ?
C46 C45 Li4 108.4(4) . . ?
C50 C45 Li4 112.4(4) . . ?
C50 C45 C46 119.2(5) . . ?
O5 C45 Li4 44.9(3) . . ?
O5 C45 C46 118.8(5) . . ?
O5 C45 C50 122.0(5) . . ?
C45 C46 C55 124.5(5) . . ?
C47 C46 C45 118.4(5) . . ?
C47 C46 C55 117.0(5) . . ?
C46 C47 H47 118.1 . . ?
C46 C47 C48 123.8(5) . . ?
C48 C47 H47 118.1 . . ?
C47 C48 C51 121.3(5) . . ?
C49 C48 C47 115.9(5) . . ?
C49 C48 C51 122.5(6) . . ?
C48 C49 H49 118.6 . . ?
C48 C49 C50 122.8(6) . . ?
C50 C49 H49 118.6 . . ?
C45 C50 C44 122.8(5) . . ?
C45 C50 C49 119.9(5) . . ?
C49 C50 C44 117.2(5) . . ?
C52 C51 C48 111.8(6) . . ?
C52 C51 C53 107.8(6) . . ?
C52 C51 C54 109.6(6) . . ?
C53 C51 C48 108.2(5) . . ?
C53 C51 C54 108.4(7) . . ?
C54 C51 C48 110.9(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C55 H55A 108.9 . . ?
C46 C55 H55B 108.9 . . ?
C46 C55 C61 113.4(4) . . ?
H55A C55 H55B 107.7 . . ?
C61 C55 H55A 108.9 . . ?
C61 C55 H55B 108.9 . . ?
C61 C56 C57 118.5(5) . . ?
O6 C56 C57 120.5(5) . . ?
O6 C56 C61 121.0(5) . . ?
C56 C57 C66 120.5(5) . . ?
C58 C57 C56 119.6(6) . . ?
C58 C57 C66 119.9(5) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 C57 122.5(6) . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C60 117.7(6) . . ?
C58 C59 C62 121.0(6) . . ?
C60 C59 C62 121.2(7) . . ?
C59 C60 H60 119.5 . . ?
C61 C60 C59 121.0(6) . . ?
C61 C60 H60 119.5 . . ?
C56 C61 C55 120.8(5) . . ?
C60 C61 C55 118.6(5) . . ?
C60 C61 C56 120.5(5) . . ?
C59 C62 C64 106.4(7) . . ?
C63 C62 C59 112.9(7) . . ?
C63 C62 C64 113.1(9) . . ?
C63 C62 C65 106.7(9) . . ?
C65 C62 C59 109.6(6) . . ?
C65 C62 C64 108.0(7) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C57 C66 H66A 108.6 . . ?
C57 C66 H66B 108.6 . . ?
H66A C66 H66B 107.6 . . ?
C72 C66 C57 114.7(5) . . ?
C72 C66 H66A 108.6 . . ?
C72 C66 H66B 108.6 . . ?
C72 C67 C68 118.6(5) . . ?
O7 C67 C68 120.7(5) . . ?
O7 C67 C72 120.7(5) . . ?
C67 C68 C77 122.5(5) . . ?
C69 C68 C67 118.3(5) . . ?
C69 C68 C77 119.0(5) . . ?
C68 C69 H69 117.5 . . ?
C70 C69 C68 125.0(5) . . ?
C70 C69 H69 117.5 . . ?
C69 C70 C71 116.1(5) . . ?
C69 C70 C73 121.4(5) . . ?
C71 C70 C73 122.6(6) . . ?
C70 C71 H71 119.0 . . ?
C72 C71 C70 121.9(6) . . ?
C72 C71 H71 119.0 . . ?
C67 C72 C66 122.4(5) . . ?
C71 C72 C66 117.4(5) . . ?
C71 C72 C67 120.1(5) . . ?
C70 C73 C75 111.7(5) . . ?
C70 C73 C76 109.6(6) . . ?
C74 C73 C70 109.0(6) . . ?
C74 C73 C75 108.5(6) . . ?
C74 C73 C76 109.7(6) . . ?
C76 C73 C75 108.3(6) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C68 C77 H77A 108.9 . . ?
C68 C77 H77B 108.9 . . ?
C68 C77 C83 113.5(5) . . ?
H77A C77 H77B 107.7 . . ?
C83 C77 H77A 108.9 . . ?
C83 C77 H77B 108.9 . . ?
C83 C78 C79 119.8(5) . . ?
O8 C78 C79 118.5(5) . . ?
O8 C78 C83 121.7(6) . . ?
C78 C79 C88 119.5(5) . . ?
C80 C79 C78 118.6(6) . . ?
C80 C79 C88 121.8(6) . . ?
C79 C80 H80 118.7 . . ?
C79 C80 C81 122.6(7) . . ?
C81 C80 H80 118.7 . . ?
C80 C81 C84 123.8(8) . . ?
C82 C81 C80 117.2(6) . . ?
C82 C81 C84 118.7(8) . . ?
C81 C82 H82 119.0 . . ?
C81 C82 C83 122.0(7) . . ?
C83 C82 H82 119.0 . . ?
C78 C83 C77 121.6(5) . . ?
C78 C83 C82 119.7(6) . . ?
C82 C83 C77 118.6(6) . . ?
C81 C84 C87 107.5(10) . . ?
C85 C84 C81 116.3(9) . . ?
C85 C84 C86 122.6(9) . . ?
C85 C84 C87 93.0(11) . . ?
C86 C84 C81 111.5(9) . . ?
C86 C84 C87 101.5(11) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C6 C88 H88A 108.5 . . ?
C6 C88 H88B 108.5 . . ?
C79 C88 C6 115.2(5) . . ?
C79 C88 H88A 108.5 . . ?
C79 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C102 C101 C106 119.6(5) . . ?
O19 C101 C102 120.6(6) . . ?
O19 C101 C106 119.8(6) . . ?
C101 C102 C111 119.9(5) . . ?
C103 C102 C101 118.6(6) . . ?
C103 C102 C111 121.4(6) . . ?
C102 C103 H103 118.1 . . ?
C104 C103 C102 123.8(7) . . ?
C104 C103 H103 118.1 . . ?
C103 C104 C105 116.3(6) . . ?
C103 C104 C107 124.0(7) . . ?
C105 C104 C107 119.7(7) . . ?
C104 C105 H105 118.4 . . ?
C106 C105 C104 123.3(6) . . ?
C106 C105 H105 118.4 . . ?
C101 C106 C144 120.6(5) . 3_665 ?
C105 C106 C101 118.4(6) . . ?
C105 C106 C144 121.0(6) . 3_665 ?
C108 C107 C104 108.8(8) . . ?
C108 C107 C109 107.8(9) . . ?
C109 C107 C104 112.5(7) . . ?
C110 C107 C104 112.9(8) . . ?
C110 C107 C108 101.9(10) . . ?
C110 C107 C109 112.3(9) . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C107 C110 H11C 109.5 . . ?
C107 C110 H11D 109.5 . . ?
C107 C110 H11E 109.5 . . ?
H11C C110 H11D 109.5 . . ?
H11C C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C102 C111 H11F 108.8 . . ?
C102 C111 H11G 108.8 . . ?
C102 C111 C117 113.8(5) . . ?
H11F C111 H11G 107.7 . . ?
C117 C111 H11F 108.8 . . ?
C117 C111 H11G 108.8 . . ?
C113 C112 Li9 113.6(5) . . ?
C117 C112 Li9 110.8(6) . . ?
C117 C112 C113 116.4(5) . . ?
O16 C112 Li9 43.2(4) . . ?
O16 C112 C113 121.1(5) . . ?
O16 C112 C117 122.5(5) . . ?
C112 C113 C122 122.8(5) . . ?
C114 C113 C112 120.3(5) . . ?
C114 C113 C122 116.9(5) . . ?
C113 C114 H114 117.8 . . ?
C113 C114 C115 124.4(6) . . ?
C115 C114 H114 117.8 . . ?
C114 C115 C116 114.0(6) . . ?
C114 C115 C118 122.8(6) . . ?
C116 C115 C118 123.1(6) . . ?
C115 C116 H116 117.9 . . ?
C117 C116 C115 124.3(6) . . ?
C117 C116 H116 117.9 . . ?
C112 C117 C111 121.5(5) . . ?
C116 C117 C111 117.9(5) . . ?
C116 C117 C112 120.6(6) . . ?
C119 C118 C115 108.0(6) . . ?
C119 C118 C120 111.1(7) . . ?
C119 C118 C121 107.2(7) . . ?
C120 C118 C115 111.7(6) . . ?
C121 C118 C115 111.0(6) . . ?
C121 C118 C120 107.7(7) . . ?
C118 C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
C118 C119 H11J 109.5 . . ?
H11H C119 H11I 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C118 C120 H12A 109.5 . . ?
C118 C120 H12B 109.5 . . ?
C118 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C113 C122 H12D 108.7 . . ?
C113 C122 H12E 108.7 . . ?
H12D C122 H12E 107.6 . . ?
C128 C122 C113 114.0(5) . . ?
C128 C122 H12D 108.7 . . ?
C128 C122 H12E 108.7 . . ?
C128 C123 C124 120.3(6) . . ?
O17 C123 C124 121.2(6) . . ?
O17 C123 C128 118.5(6) . . ?
C123 C124 C133 121.7(5) . . ?
C125 C124 C123 118.2(6) . . ?
C125 C124 C133 119.9(6) . . ?
C124 C125 H125 118.7 . . ?
C126 C125 C124 122.6(6) . . ?
C126 C125 H125 118.7 . . ?
C125 C126 C127 117.5(6) . . ?
C125 C126 C129 123.2(6) . . ?
C127 C126 C129 119.3(6) . . ?
C126 C127 H127 119.1 . . ?
C126 C127 C128 121.8(6) . . ?
C128 C127 H127 119.1 . . ?
C123 C128 C122 120.9(5) . . ?
C123 C128 C127 119.6(6) . . ?
C127 C128 C122 119.3(6) . . ?
C130 C129 C126 108.9(7) . . ?
C130 C129 C132 109.8(8) . . ?
C130 C129 C131 111.3(10) . . ?
C132 C129 C126 112.5(6) . . ?
C131 C129 C126 109.5(7) . . ?
C131 C129 C132 104.9(7) . . ?
C129 C130 H13A 109.5 . . ?
C129 C130 H13B 109.5 . . ?
C129 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C129 C132 H13D 109.5 . . ?
C129 C132 H13E 109.5 . . ?
C129 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C129 C131 H13G 109.5 . . ?
C129 C131 H13H 109.5 . . ?
C129 C131 H13I 109.5 . . ?
H13G C131 H13H 109.5 . . ?
H13G C131 H13I 109.5 . . ?
H13H C131 H13I 109.5 . . ?
C124 C133 H13J 108.7 . . ?
C124 C133 H13K 108.7 . . ?
C124 C133 C139 114.1(6) . . ?
H13J C133 H13K 107.6 . . ?
C139 C133 H13J 108.7 . . ?
C139 C133 H13K 108.7 . . ?
C135 C134 C139 119.6(6) . . ?
O18 C134 C135 121.0(6) . . ?
O18 C134 C139 119.4(6) . . ?
C134 C135 C136 119.4(6) . . ?
C134 C135 C144 124.0(5) . . ?
C136 C135 C144 116.6(6) . . ?
C135 C136 H136 118.4 . . ?
C137 C136 C135 123.3(7) . . ?
C137 C136 H136 118.4 . . ?
C136 C137 C138 115.8(6) . . ?
C136 C137 C140 124.5(8) . . ?
C138 C137 C140 119.7(8) . . ?
C137 C138 H138 118.5 . . ?
C139 C138 C137 123.1(7) . . ?
C139 C138 H138 118.5 . . ?
C134 C139 C133 124.4(6) . . ?
C138 C139 C133 116.7(6) . . ?
C138 C139 C134 118.9(6) . . ?
C137 C140 C143 110.3(9) . . ?
C141 C140 C137 113.1(7) . . ?
C141 C140 C142 116.0(9) . . ?
C141 C140 C143 104.5(8) . . ?
C142 C140 C137 110.5(7) . . ?
C142 C140 C143 101.7(8) . . ?
C140 C141 H14A 109.5 . . ?
C140 C141 H14B 109.5 . . ?
C140 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C140 C142 H14D 109.5 . . ?
C140 C142 H14E 109.5 . . ?
C140 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C106 C144 C135 115.1(5) 3_665 . ?
C106 C144 H14G 108.5 3_665 . ?
C106 C144 H14H 108.5 3_665 . ?
C135 C144 H14G 108.5 . . ?
C135 C144 H14H 108.5 . . ?
H14G C144 H14H 107.5 . . ?
H15A C151 H15B 108.9 . . ?
C152 C151 H15A 110.8 . . ?
C152 C151 H15B 110.8 . . ?
O15 C151 H15A 110.8 . . ?
O15 C151 H15B 110.8 . . ?
O15 C151 C152 104.6(6) . . ?
C151 C152 H15C 111.5 . . ?
C151 C152 H15D 111.5 . . ?
C151 C152 C153 101.3(6) . . ?
H15C C152 H15D 109.3 . . ?
C153 C152 H15C 111.5 . . ?
C153 C152 H15D 111.5 . . ?
C152 C153 H15E 111.2 . . ?
C152 C153 H15F 111.2 . . ?
H15E C153 H15F 109.1 . . ?
C154 C153 C152 103.0(6) . . ?
C154 C153 H15E 111.2 . . ?
C154 C153 H15F 111.2 . . ?
C153 C154 H15G 110.1 . . ?
C153 C154 H15H 110.1 . . ?
H15G C154 H15H 108.5 . . ?
O15 C154 C153 107.8(6) . . ?
O15 C154 H15G 110.1 . . ?
O15 C154 H15H 110.1 . . ?
N1 C211 C212 177.0(12) . . ?
C211 C212 H21G 109.5 . . ?
C211 C212 H21H 109.5 . . ?
C211 C212 H21I 109.5 . . ?
H21G C212 H21H 109.5 . . ?
H21G C212 H21I 109.5 . . ?
H21H C212 H21I 109.5 . . ?
N2 C221 C222 178.5(11) . . ?
C221 C222 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
H22C C222 H22D 109.5 . . ?
H22C C222 H22E 109.5 . . ?
H22D C222 H22E 109.5 . . ?
N5 C251 C252 175.2(9) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25B 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
N6 C261 C262 175.9(9) . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
N7 C27A C28A 164.2(19) . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
N7 C27B C28B 175(3) . . ?
N8 C281 C282 176.3(15) . . ?
C281 C282 H28G 109.5 . . ?
C281 C282 H28H 109.5 . . ?
C281 C282 H28I 109.5 . . ?
H28G C282 H28H 109.5 . . ?
H28G C282 H28I 109.5 . . ?
H28H C282 H28I 109.5 . . ?
Li1 O1 Li2 111.9(5) . . ?
Li3 O1 Li1 109.2(6) . . ?
Li3 O1 Li2 80.8(4) . . ?
C1 O1 Li1 111.7(5) . . ?
C1 O1 Li2 119.8(4) . . ?
C1 O1 Li3 119.9(4) . . ?
Li2 O2 Co2 89.4(3) . . ?
C12 O2 Co2 129.5(4) . . ?
C12 O2 Li2 139.6(5) . . ?
Co2 O3 Co3 108.68(19) . . ?
C23 O3 Co2 125.1(3) . . ?
C23 O3 Co3 126.3(3) . . ?
Li5 O4 Co3 90.4(4) . . ?
C34 O4 Li5 138.2(5) . . ?
C34 O4 Co3 131.4(4) . . ?
Li5 O5 Li6 78.5(5) . . ?
Li4 O5 Li5 117.1(5) . . ?
Li4 O5 Li6 116.2(5) . . ?
C45 O5 Li5 118.0(5) . . ?
C45 O5 Li4 105.0(4) . . ?
C45 O5 Li6 121.2(4) . . ?
Li6 O6 Co4 89.1(3) . . ?
C56 O6 Co4 127.9(4) . . ?
C56 O6 Li6 139.7(5) . . ?
Co1 O7 Co4 110.95(19) . . ?
C67 O7 Co4 122.5(4) . . ?
C67 O7 Co1 126.5(3) . . ?
Li3 O8 Co1 91.5(4) . . ?
C78 O8 Li3 137.6(5) . . ?
C78 O8 Co1 130.9(4) . . ?
Co2 O9 Li2 81.5(3) . . ?
Co2 O9 Li3 138.3(3) . . ?
Li2 O9 Li3 75.4(4) . . ?
Co1 O9 Co2 90.91(17) . . ?
Co1 O9 Li2 136.1(3) . . ?
Co1 O9 Li3 82.7(3) . . ?
Li5 O10 Co3 83.1(4) . . ?
Co4 O10 Li5 137.2(4) . . ?
Co4 O10 Co3 91.42(17) . . ?
Li6 O10 Li5 75.3(4) . . ?
Li6 O10 Co4 80.8(3) . . ?
Li6 O10 Co3 137.3(3) . . ?
C24A N13 Li2 139.6(10) . . ?
C24C N13 Li2 148.0(16) . . ?
C151 O15 Li4 124.1(5) . . ?
C151 O15 C154 109.5(5) . . ?
C154 O15 Li4 126.4(5) . . ?
Li7 O16 Li8 79.2(5) . . ?
Li9 O16 Li8 111.4(6) . . ?
Li9 O16 Li7 116.5(7) . . ?
C112 O16 Li8 121.1(5) . . ?
C112 O16 Li7 118.3(5) . . ?
C112 O16 Li9 108.3(6) . . ?
Li7 O17 Co6 91.2(4) . . ?
C123 O17 Li7 136.3(5) . . ?
C123 O17 Co6 131.7(4) . . ?
Co5 O18 Co6 110.9(2) 3_665 . ?
C134 O18 Co5 122.9(4) . 3_665 ?
C134 O18 Co6 126.0(4) . . ?
Li8 O19 Li5A 89.5(4) . . ?
C101 O19 Li8 138.6(6) . . ?
C101 O19 Li5A 131.6(4) . . ?
Li8 O20 Li5A 81.2(4) . . ?
Li8 O20 Li7 76.1(5) . . ?
Li8 O20 Co6 136.9(4) . . ?
Li7 O20 Li5A 136.1(3) . . ?
Co6 O20 Li5A 89.28(18) . . ?
Co6 O20 Li7 82.6(3) . . ?
C211 N1 Li1 173.4(9) . . ?
C221 N2 Li1 170.1(9) . . ?
C23A N3 Li1 161.0(12) . . ?
C23C N3 Li1 150(2) . . ?
C251 N5 Li4 170.8(8) . . ?
C261 N6 Li6 154.6(7) . . ?
C27A N7 Li9 171.6(14) . . ?
C27B N7 Li9 144.9(18) . . ?
C281 N8 Li9 170.3(12) . . ?
Co1 Br1 Co2 69.56(5) . . ?
Co3 Br2 Co4 70.37(5) . . ?
Co6 Br3 Li5A 69.83(6) . . ?
C118 C121 H12F 109.5 . . ?
C118 C121 H12G 109.5 . . ?
C118 C121 H12H 109.5 . . ?
H12F C121 H12G 109.5 . . ?
H12F C121 H12H 109.5 . . ?
H12G C121 H12H 109.5 . . ?
C240 C239 N24 173.5(16) . . ?
C140 C143 H14I 109.5 . . ?
C140 C143 H14J 109.5 . . ?
C140 C143 H14K 109.5 . . ?
H14I C143 H14J 109.5 . . ?
H14I C143 H14K 109.5 . . ?
H14J C143 H14K 109.5 . . ?
C239 C240 H24G 109.5 . . ?
C239 C240 H24H 109.5 . . ?
C239 C240 H24I 109.5 . . ?
H24G C240 H24H 109.5 . . ?
H24G C240 H24I 109.5 . . ?
H24H C240 H24I 109.5 . . ?
N13 C24A C24B 157.1(16) . . ?
C24A C24B H24A 109.5 . . ?
C24A C24B H24B 109.5 . . ?
C24A C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
N13 C24C C24D 159(3) . . ?
C24C C24D H24D 109.5 . . ?
C24C C24D H24E 109.5 . . ?
C24C C24D H24F 109.5 . . ?
H24D C24D H24E 109.5 . . ?
H24D C24D H24F 109.5 . . ?
H24E C24D H24F 109.5 . . ?
N3 C23A C23B 165.3(15) . . ?
C23A C23B H23A 109.5 . . ?
C23A C23B H23B 109.5 . . ?
C23A C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
N3 C23C C23D 177(4) . . ?
C23C C23D H23D 109.5 . . ?
C23C C23D H23E 109.5 . . ?
C23C C23D H23F 109.5 . . ?
H23D C23D H23E 109.5 . . ?
H23D C23D H23F 109.5 . . ?
H23E C23D H23F 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C40 C43A H43D 109.5 . . ?
C40 C43A H43E 109.5 . . ?
C40 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C40 C42A H42D 109.5 . . ?
C40 C42A H42E 109.5 . . ?
C40 C42A H42F 109.5 . . ?
H42D C42A H42E 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40 C41A H41D 109.5 . . ?
C40 C41A H41E 109.5 . . ?
C40 C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 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
Li5 Li4 3.306(17) . ?
Li5 Li6 2.466(15) . ?
Li5 Co3 2.698(12) . ?
Li5 O4 1.899(12) . ?
Li5 O5 1.945(13) . ?
Li5 O10 2.026(13) . ?
Li5 O24 1.970(13) . ?
Co4 Li6 2.610(9) . ?
Co4 Co3 2.903(2) . ?
Co4 O6 1.887(4) . ?
Co4 O7 1.938(4) . ?
Co4 O10 2.014(4) . ?
Co4 Br2 2.5682(19) . ?
Li8 Li5A 2.656(13) . ?
Li8 Li7 2.496(17) . ?
Li8 Li9 3.20(2) . ?
Li8 O16 1.965(14) . ?
Li8 O19 1.867(14) . ?
Li8 O20 2.019(14) . ?
Li8 O23 1.944(15) . ?
Li5A Co6 2.874(2) . ?
Li5A Co6 3.156(2) 3_665 ?
Li5A O18 1.903(4) 3_665 ?
Li5A O19 1.904(5) . ?
Li5A O20 2.061(5) . ?
Li5A Br3 2.539(2) . ?
Co2 Li2 2.648(10) . ?
Co2 Co1 2.874(2) . ?
Co2 O2 1.923(4) . ?
Co2 O3 1.906(4) . ?
Co2 O9 2.017(4) . ?
Co2 Br1 2.565(2) . ?
Li1 Li2 3.224(16) . ?
Li1 Li3 3.114(17) . ?
Li1 C1 2.751(12) . ?
Li1 O1 1.928(12) . ?
Li1 N1 2.079(16) . ?
Li1 N2 2.083(17) . ?
Li1 N3 2.010(14) . ?
Li2 Li3 2.500(14) . ?
Li2 O1 1.963(10) . ?
Li2 O2 1.840(10) . ?
Li2 O9 2.041(10) . ?
Li2 N13 1.964(10) . ?
Li3 Co1 2.686(10) . ?
Li3 O1 1.891(11) . ?
Li3 O8 1.872(10) . ?
Li3 O9 2.049(11) . ?
Li3 O14 1.996(11) . ?
Li4 Li6 3.297(14) . ?
Li4 C45 2.641(11) . ?
Li4 O5 1.931(11) . ?
Li4 O12 2.100(14) . ?
Li4 O15 1.956(13) . ?
Li4 N5 2.042(12) . ?
Li6 O5 1.952(9) . ?
Li6 O6 1.833(9) . ?
Li6 O10 2.011(10) . ?
Li6 N6 2.053(10) . ?
Li7 Li9 3.28(2) . ?
Li7 Co6 2.679(11) . ?
Li7 O16 1.951(11) . ?
Li7 O17 1.834(11) . ?
Li7 O20 2.031(11) . ?
Li7 O21 2.014(12) . ?
Li9 C112 2.647(14) . ?
Li9 O16 1.907(14) . ?
Li9 O22 2.28(2) . ?
Li9 N7 1.975(19) . ?
Li9 N8 2.010(16) . ?
Co1 O7 1.928(4) . ?
Co1 O8 1.879(4) . ?
Co1 O9 2.015(4) . ?
Co1 Br1 2.4712(13) . ?
Co3 O3 1.907(4) . ?
Co3 O4 1.904(4) . ?
Co3 O10 2.042(4) . ?
Co3 Br2 2.4685(13) . ?
Co6 O17 1.914(5) . ?
Co6 O18 1.929(4) . ?
Co6 O20 2.030(4) . ?
Co6 Br3 2.4818(15) . ?
C1 C2 1.409(8) . ?
C1 C6 1.393(8) . ?
C1 O1 1.375(6) . ?
C2 C3 1.388(8) . ?
C2 C11 1.554(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(8) . ?
C4 C5 1.361(9) . ?
C4 C7 1.549(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(8) . ?
C6 C88 1.553(9) . ?
C7 C8 1.515(9) . ?
C7 C9 1.502(10) . ?
C7 C10 1.531(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C17 1.517(8) . ?
C12 C13 1.406(8) . ?
C12 C17 1.422(8) . ?
C12 O2 1.310(7) . ?
C13 C14 1.409(9) . ?
C13 C22 1.532(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(9) . ?
C15 C16 1.398(9) . ?
C15 C18 1.574(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(8) . ?
C18 C19A 1.483(13) . ?
C18 C20A 1.616(14) . ?
C18 C21A 1.480(13) . ?
C18 C20B 1.601(15) . ?
C18 C21B 1.443(15) . ?
C18 C19B 1.487(15) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C28 1.507(8) . ?
C23 C24 1.420(8) . ?
C23 C28 1.404(8) . ?
C23 O3 1.373(6) . ?
C24 C25 1.414(8) . ?
C24 C33 1.519(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(9) . ?
C26 C27 1.397(9) . ?
C26 C29 1.530(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(8) . ?
C29 C30 1.536(13) . ?
C29 C31 1.537(14) . ?
C29 C32 1.453(13) . ?
C29 C30A 1.584(18) . ?
C29 C31A 1.502(18) . ?
C29 C32A 1.441(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C39 1.527(8) . ?
C34 C35 1.420(8) . ?
C34 C39 1.417(8) . ?
C34 O4 1.324(6) . ?
C35 C36 1.357(8) . ?
C35 C44 1.540(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(9) . ?
C37 C38 1.393(9) . ?
C37 C40 1.514(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(8) . ?
C40 C41 1.531(14) . ?
C40 C42 1.578(15) . ?
C40 C43 1.489(14) . ?
C40 C43A 1.550(16) . ?
C40 C42A 1.479(16) . ?
C40 C41A 1.537(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C50 1.516(8) . ?
C45 C46 1.428(8) . ?
C45 C50 1.378(8) . ?
C45 O5 1.369(6) . ?
C46 C47 1.396(8) . ?
C46 C55 1.513(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.403(8) . ?
C48 C49 1.381(8) . ?
C48 C51 1.552(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.422(8) . ?
C51 C52 1.521(10) . ?
C51 C53 1.522(9) . ?
C51 C54 1.536(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C61 1.520(8) . ?
C56 C57 1.423(8) . ?
C56 C61 1.399(8) . ?
C56 O6 1.310(7) . ?
C57 C58 1.387(8) . ?
C57 C66 1.520(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.383(10) . ?
C59 C60 1.414(9) . ?
C59 C62 1.548(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(8) . ?
C62 C63 1.458(14) . ?
C62 C64 1.585(13) . ?
C62 C65 1.535(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C72 1.516(7) . ?
C67 C68 1.422(7) . ?
C67 C72 1.415(8) . ?
C67 O7 1.348(7) . ?
C68 C69 1.384(8) . ?
C68 C77 1.515(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(8) . ?
C70 C71 1.409(8) . ?
C70 C73 1.537(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.397(8) . ?
C73 C74 1.510(10) . ?
C73 C75 1.557(10) . ?
C73 C76 1.542(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C83 1.544(9) . ?
C78 C79 1.419(9) . ?
C78 C83 1.388(9) . ?
C78 O8 1.348(7) . ?
C79 C80 1.397(8) . ?
C79 C88 1.497(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.404(11) . ?
C81 C82 1.387(11) . ?
C81 C84 1.542(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.410(8) . ?
C84 C85 1.401(14) . ?
C84 C86 1.471(14) . ?
C84 C87 1.78(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C101 C102 1.405(9) . ?
C101 C106 1.439(9) . ?
C101 O19 1.322(7) . ?
C102 C103 1.391(8) . ?
C102 C111 1.512(9) . ?
C103 H103 0.9500 . ?
C103 C104 1.386(10) . ?
C104 C105 1.410(10) . ?
C104 C107 1.539(10) . ?
C105 H105 0.9500 . ?
C105 C106 1.378(9) . ?
C106 C144 1.505(9) 3_665 ?
C107 C108 1.487(15) . ?
C107 C109 1.530(13) . ?
C107 C110 1.440(14) . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C111 C117 1.561(8) . ?
C112 C113 1.428(8) . ?
C112 C117 1.399(8) . ?
C112 O16 1.332(7) . ?
C113 C114 1.376(8) . ?
C113 C122 1.542(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.386(8) . ?
C115 C116 1.402(9) . ?
C115 C118 1.527(9) . ?
C116 H116 0.9500 . ?
C116 C117 1.377(8) . ?
C118 C119 1.518(10) . ?
C118 C120 1.525(11) . ?
C118 C121 1.521(10) . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C122 H12D 0.9900 . ?
C122 H12E 0.9900 . ?
C122 C128 1.519(9) . ?
C123 C124 1.409(9) . ?
C123 C128 1.386(9) . ?
C123 O17 1.334(7) . ?
C124 C125 1.408(9) . ?
C124 C133 1.504(9) . ?
C125 H125 0.9500 . ?
C125 C126 1.389(9) . ?
C126 C127 1.396(9) . ?
C126 C129 1.550(9) . ?
C127 H127 0.9500 . ?
C127 C128 1.402(8) . ?
C129 C130 1.482(13) . ?
C129 C132 1.540(11) . ?
C129 C131 1.528(12) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C131 H13G 0.9800 . ?
C131 H13H 0.9800 . ?
C131 H13I 0.9800 . ?
C133 H13J 0.9900 . ?
C133 H13K 0.9900 . ?
C133 C139 1.520(9) . ?
C134 C135 1.364(9) . ?
C134 C139 1.414(9) . ?
C134 O18 1.361(7) . ?
C135 C136 1.391(8) . ?
C135 C144 1.546(9) . ?
C136 H136 0.9500 . ?
C136 C137 1.379(11) . ?
C137 C138 1.395(11) . ?
C137 C140 1.512(10) . ?
C138 H138 0.9500 . ?
C138 C139 1.373(9) . ?
C140 C141 1.490(12) . ?
C140 C142 1.499(12) . ?
C140 C143 1.648(15) . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C144 H14G 0.9900 . ?
C144 H14H 0.9900 . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C151 C152 1.525(10) . ?
C151 O15 1.440(8) . ?
C152 H15C 0.9900 . ?
C152 H15D 0.9900 . ?
C152 C153 1.549(11) . ?
C153 H15E 0.9900 . ?
C153 H15F 0.9900 . ?
C153 C154 1.486(11) . ?
C154 H15G 0.9900 . ?
C154 H15H 0.9900 . ?
C154 O15 1.442(8) . ?
C211 C212 1.482(14) . ?
C211 N1 1.127(11) . ?
C212 H21G 0.9800 . ?
C212 H21H 0.9800 . ?
C212 H21I 0.9800 . ?
C221 C222 1.409(13) . ?
C221 N2 1.112(11) . ?
C222 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C251 C252 1.449(10) . ?
C251 N5 1.143(8) . ?
C252 H25A 0.9800 . ?
C252 H25B 0.9800 . ?
C252 H25C 0.9800 . ?
C261 C262 1.571(11) . ?
C261 N6 1.106(9) . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C27A C28A 1.544(19) . ?
C27A N7 1.176(15) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C28B C27B 1.58(2) . ?
C27B N7 1.222(17) . ?
C281 C282 1.456(15) . ?
C281 N8 1.133(12) . ?
C282 H28G 0.9800 . ?
C282 H28H 0.9800 . ?
C282 H28I 0.9800 . ?
N13 C24A 1.227(12) . ?
N13 C24C 1.201(15) . ?
N3 C23A 1.173(11) . ?
N3 C23C 1.235(16) . ?
C121 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
N24 C239 1.355(15) . ?
C239 C240 1.171(16) . ?
C143 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C240 H24G 0.9800 . ?
C240 H24H 0.9800 . ?
C240 H24I 0.9800 . ?
C24A C24B 1.496(14) . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C24C C24D 1.498(17) . ?
C24D H24D 0.9800 . ?
C24D H24E 0.9800 . ?
C24D H24F 0.9800 . ?
C23A C23B 1.499(13) . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C23C C23D 1.515(18) . ?
C23D H23D 0.9800 . ?
C23D H23E 0.9800 . ?
C23D H23F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
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
Li5 Li6 O6 Co4 52.9(6) . . . . ?
Li5 Li6 O6 C56 -105.7(8) . . . . ?
Co4 Li6 O6 C56 -158.6(7) . . . . ?
Li8 Li7 O17 Co6 -57.5(6) . . . . ?
Li8 Li7 O17 C123 132.5(7) . . . . ?
Li5A Li8 O19 C101 -174.0(8) . . . . ?
Co2 Li2 O2 C12 165.8(8) . . . . ?
Co2 Co1 O8 Li3 -47.2(4) . . . . ?
Co2 Co1 O8 C78 131.5(5) . . . . ?
Li1 Li2 O2 Co2 -152.4(8) . . . . ?
Li1 Li2 O2 C12 13.4(13) . . . . ?
Li1 Li3 O1 Li2 110.1(6) . . . . ?
Li1 Li3 O1 C1 -130.7(7) . . . . ?
Li1 Li3 O8 Co1 153.1(8) . . . . ?
Li1 Li3 O8 C78 -25.4(13) . . . . ?
Li1 C1 C2 C3 -132.1(6) . . . . ?
Li1 C1 C2 C11 46.7(7) . . . . ?
Li1 C1 C6 C5 133.8(6) . . . . ?
Li1 C1 C6 C88 -44.7(7) . . . . ?
Li1 C1 O1 Li2 -133.6(7) . . . . ?
Li1 C1 O1 Li3 129.6(7) . . . . ?
Li1 N3 C23A C23B 163(4) . . . . ?
Li2 Li3 O1 Li1 -110.1(6) . . . . ?
Li2 Li3 O1 C1 119.2(5) . . . . ?
Li2 Li3 O8 Co1 53.2(6) . . . . ?
Li2 Li3 O8 C78 -125.4(7) . . . . ?
Li2 N13 C24A C24B -150(3) . . . . ?
Li2 N13 C24C C24D -127(7) . . . . ?
Li3 Li2 O2 Co2 -55.2(6) . . . . ?
Li3 Li2 O2 C12 110.6(8) . . . . ?
Li3 Co1 O8 C78 178.7(7) . . . . ?
Li4 Li5 O4 Co3 -149.8(8) . . . . ?
Li4 Li5 O4 C34 31.4(13) . . . . ?
Li4 Li6 O6 Co4 153.7(6) . . . . ?
Li4 Li6 O6 C56 -4.9(10) . . . . ?
Li4 C45 C46 C47 126.5(5) . . . . ?
Li4 C45 C46 C55 -50.3(7) . . . . ?
Li4 C45 C50 C44 48.8(7) . . . . ?
Li4 C45 C50 C49 -127.2(5) . . . . ?
Li4 C45 O5 Li5 -132.5(7) . . . . ?
Li4 C45 O5 Li6 134.2(6) . . . . ?
Li6 Li5 O4 Co3 -56.0(7) . . . . ?
Li6 Li5 O4 C34 125.3(7) . . . . ?
Li6 Co4 O6 C56 162.6(6) . . . . ?
Li7 Li8 O19 Li5A 57.3(8) . . . . ?
Li7 Li8 O19 C101 -116.7(9) . . . . ?
Li9 Li8 O19 Li5A 154.5(9) . . . . ?
Li9 Li8 O19 C101 -19.5(15) . . . . ?
Li9 Li7 O17 Co6 -148.1(8) . . . . ?
Li9 Li7 O17 C123 41.9(12) . . . . ?
Li9 C112 C113 C114 -130.8(7) . . . . ?
Li9 C112 C113 C122 47.1(8) . . . . ?
Li9 C112 C117 C111 -46.6(7) . . . . ?
Li9 C112 C117 C116 131.2(6) . . . . ?
Li9 C112 O16 Li8 130.4(9) . . . . ?
Li9 C112 O16 Li7 -135.3(8) . . . . ?
Co1 Li3 O1 Li1 -167.1(6) . . . . ?
Co1 Li3 O1 Li2 -57.0(5) . . . . ?
Co1 Li3 O1 C1 62.2(7) . . . . ?
Co1 Li3 O8 C78 -178.6(8) . . . . ?
Co3 Co4 O6 Li6 -46.2(3) . . . . ?
Co3 Co4 O6 C56 116.4(4) . . . . ?
Co6 Li7 O17 C123 -170.0(7) . . . . ?
C1 C2 C3 C4 -1.3(9) . . . . ?
C1 C2 C11 C17 114.0(6) . . . . ?
C1 C6 C88 C79 -115.8(6) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C2 C1 C6 C88 -178.6(5) . . . . ?
C2 C1 O1 Li1 91.0(7) . . . . ?
C2 C1 O1 Li2 -42.6(7) . . . . ?
C2 C1 O1 Li3 -139.3(6) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C2 C3 C4 C7 178.5(6) . . . . ?
C2 C11 C17 C12 -87.5(6) . . . . ?
C2 C11 C17 C16 96.2(7) . . . . ?
C3 C2 C11 C17 -67.2(7) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C3 C4 C7 C8 -93.3(7) . . . . ?
C3 C4 C7 C9 148.8(7) . . . . ?
C3 C4 C7 C10 25.8(8) . . . . ?
C4 C5 C6 C1 0.1(9) . . . . ?
C4 C5 C6 C88 178.7(6) . . . . ?
C5 C4 C7 C8 83.7(8) . . . . ?
C5 C4 C7 C9 -34.2(9) . . . . ?
C5 C4 C7 C10 -157.1(6) . . . . ?
C5 C6 C88 C79 65.8(7) . . . . ?
C6 C1 C2 C3 0.7(8) . . . . ?
C6 C1 C2 C11 179.5(5) . . . . ?
C6 C1 O1 Li1 -87.0(7) . . . . ?
C6 C1 O1 Li2 139.4(5) . . . . ?
C6 C1 O1 Li3 42.6(7) . . . . ?
C7 C4 C5 C6 -177.9(6) . . . . ?
C11 C2 C3 C4 179.8(5) . . . . ?
C12 C13 C14 C15 0.9(10) . . . . ?
C12 C13 C22 C28 -77.6(7) . . . . ?
C13 C12 C17 C11 -177.3(5) . . . . ?
C13 C12 C17 C16 -1.0(8) . . . . ?
C13 C12 O2 Co2 -25.7(8) . . . . ?
C13 C12 O2 Li2 172.9(6) . . . . ?
C13 C14 C15 C16 3.8(10) . . . . ?
C13 C14 C15 C18 -177.3(7) . . . . ?
C13 C22 C28 C23 112.0(6) . . . . ?
C13 C22 C28 C27 -69.4(7) . . . . ?
C14 C13 C22 C28 102.4(6) . . . . ?
C14 C15 C16 C17 -7.3(10) . . . . ?
C14 C15 C18 C19A 5.7(13) . . . . ?
C14 C15 C18 C20A -109.7(9) . . . . ?
C14 C15 C18 C21A 140.2(10) . . . . ?
C14 C15 C18 C20B 66.8(11) . . . . ?
C14 C15 C18 C21B -178.0(11) . . . . ?
C14 C15 C18 C19B -41.2(13) . . . . ?
C15 C16 C17 C11 -177.8(6) . . . . ?
C15 C16 C17 C12 5.9(9) . . . . ?
C16 C15 C18 C19A -175.4(9) . . . . ?
C16 C15 C18 C20A 69.2(10) . . . . ?
C16 C15 C18 C21A -40.9(12) . . . . ?
C16 C15 C18 C20B -114.3(10) . . . . ?
C16 C15 C18 C21B 0.9(14) . . . . ?
C16 C15 C18 C19B 137.7(11) . . . . ?
C17 C12 C13 C14 -2.3(8) . . . . ?
C17 C12 C13 C22 177.6(5) . . . . ?
C17 C12 O2 Co2 154.9(4) . . . . ?
C17 C12 O2 Li2 -6.5(10) . . . . ?
C18 C15 C16 C17 173.8(7) . . . . ?
C22 C13 C14 C15 -179.1(6) . . . . ?
C23 C24 C25 C26 -0.2(9) . . . . ?
C23 C24 C33 C39 106.7(6) . . . . ?
C24 C23 C28 C22 177.7(5) . . . . ?
C24 C23 C28 C27 -0.9(8) . . . . ?
C24 C23 O3 Co2 148.1(4) . . . . ?
C24 C23 O3 Co3 -32.6(7) . . . . ?
C24 C25 C26 C27 -1.0(9) . . . . ?
C24 C25 C26 C29 -179.1(6) . . . . ?
C24 C33 C39 C34 -81.0(7) . . . . ?
C24 C33 C39 C38 97.8(6) . . . . ?
C25 C24 C33 C39 -73.8(7) . . . . ?
C25 C26 C27 C28 1.3(9) . . . . ?
C25 C26 C29 C30 -0.8(11) . . . . ?
C25 C26 C29 C31 113.3(9) . . . . ?
C25 C26 C29 C32 -128.5(9) . . . . ?
C25 C26 C29 C30A -58.0(13) . . . . ?
C25 C26 C29 C31A 47.3(14) . . . . ?
C25 C26 C29 C32A -171.7(14) . . . . ?
C26 C27 C28 C22 -179.0(6) . . . . ?
C26 C27 C28 C23 -0.4(9) . . . . ?
C27 C26 C29 C30 -178.8(8) . . . . ?
C27 C26 C29 C31 -64.7(9) . . . . ?
C27 C26 C29 C32 53.5(11) . . . . ?
C27 C26 C29 C30A 123.9(11) . . . . ?
C27 C26 C29 C31A -130.7(13) . . . . ?
C27 C26 C29 C32A 10.2(16) . . . . ?
C28 C23 C24 C25 1.1(8) . . . . ?
C28 C23 C24 C33 -179.4(5) . . . . ?
C28 C23 O3 Co2 -31.2(7) . . . . ?
C28 C23 O3 Co3 148.1(4) . . . . ?
C29 C26 C27 C28 179.5(6) . . . . ?
C33 C24 C25 C26 -179.7(6) . . . . ?
C34 C35 C36 C37 0.1(9) . . . . ?
C34 C35 C44 C50 -81.5(6) . . . . ?
C35 C34 C39 C33 176.5(5) . . . . ?
C35 C34 C39 C38 -2.3(8) . . . . ?
C35 C34 O4 Li5 -17.1(10) . . . . ?
C35 C34 O4 Co3 164.5(4) . . . . ?
C35 C36 C37 C38 -0.6(10) . . . . ?
C35 C36 C37 C40 -176.3(6) . . . . ?
C35 C44 C50 C45 119.6(6) . . . . ?
C35 C44 C50 C49 -64.3(7) . . . . ?
C36 C35 C44 C50 100.2(7) . . . . ?
C36 C37 C38 C39 -0.4(10) . . . . ?
C36 C37 C40 C41 -55.8(11) . . . . ?
C36 C37 C40 C42 59.7(10) . . . . ?
C36 C37 C40 C43 167.7(9) . . . . ?
C36 C37 C40 C43A -153.1(10) . . . . ?
C36 C37 C40 C42A 98.6(12) . . . . ?
C36 C37 C40 C41A -29.0(13) . . . . ?
C37 C38 C39 C33 -177.0(6) . . . . ?
C37 C38 C39 C34 1.9(9) . . . . ?
C38 C37 C40 C41 128.7(10) . . . . ?
C38 C37 C40 C42 -115.7(10) . . . . ?
C38 C37 C40 C43 -7.8(12) . . . . ?
C38 C37 C40 C43A 31.5(12) . . . . ?
C38 C37 C40 C42A -76.8(13) . . . . ?
C38 C37 C40 C41A 155.5(11) . . . . ?
C39 C34 C35 C36 1.4(8) . . . . ?
C39 C34 C35 C44 -176.9(5) . . . . ?
C39 C34 O4 Li5 158.9(7) . . . . ?
C39 C34 O4 Co3 -19.4(8) . . . . ?
C40 C37 C38 C39 175.2(6) . . . . ?
C44 C35 C36 C37 178.3(6) . . . . ?
C45 C46 C47 C48 4.0(8) . . . . ?
C45 C46 C55 C61 -111.8(6) . . . . ?
C46 C45 C50 C44 177.1(5) . . . . ?
C46 C45 C50 C49 1.1(8) . . . . ?
C46 C45 O5 Li5 139.8(6) . . . . ?
C46 C45 O5 Li4 -87.6(6) . . . . ?
C46 C45 O5 Li6 46.6(7) . . . . ?
C46 C47 C48 C49 -1.7(8) . . . . ?
C46 C47 C48 C51 -175.6(5) . . . . ?
C46 C55 C61 C56 86.5(6) . . . . ?
C46 C55 C61 C60 -90.0(7) . . . . ?
C47 C46 C55 C61 71.3(7) . . . . ?
C47 C48 C49 C50 -0.9(8) . . . . ?
C47 C48 C51 C52 -37.0(8) . . . . ?
C47 C48 C51 C53 81.6(7) . . . . ?
C47 C48 C51 C54 -159.7(6) . . . . ?
C48 C49 C50 C44 -175.0(5) . . . . ?
C48 C49 C50 C45 1.2(8) . . . . ?
C49 C48 C51 C52 149.5(6) . . . . ?
C49 C48 C51 C53 -91.9(7) . . . . ?
C49 C48 C51 C54 26.8(8) . . . . ?
C50 C45 C46 C47 -3.6(8) . . . . ?
C50 C45 C46 C55 179.6(5) . . . . ?
C50 C45 O5 Li5 -42.0(7) . . . . ?
C50 C45 O5 Li4 90.5(6) . . . . ?
C50 C45 O5 Li6 -135.3(5) . . . . ?
C51 C48 C49 C50 172.9(5) . . . . ?
C55 C46 C47 C48 -178.9(5) . . . . ?
C56 C57 C58 C59 -2.6(9) . . . . ?
C56 C57 C66 C72 71.4(7) . . . . ?
C57 C56 C61 C55 -179.5(5) . . . . ?
C57 C56 C61 C60 -3.1(8) . . . . ?
C57 C56 O6 Co4 28.0(7) . . . . ?
C57 C56 O6 Li6 -179.6(5) . . . . ?
C57 C58 C59 C60 -1.9(10) . . . . ?
C57 C58 C59 C62 174.4(6) . . . . ?
C57 C66 C72 C67 -112.7(6) . . . . ?
C57 C66 C72 C71 68.5(7) . . . . ?
C58 C57 C66 C72 -109.7(6) . . . . ?
C58 C59 C60 C61 4.0(10) . . . . ?
C58 C59 C62 C63 178.0(10) . . . . ?
C58 C59 C62 C64 -57.3(9) . . . . ?
C58 C59 C62 C65 59.2(10) . . . . ?
C59 C60 C61 C55 175.0(6) . . . . ?
C59 C60 C61 C56 -1.5(9) . . . . ?
C60 C59 C62 C63 -5.7(12) . . . . ?
C60 C59 C62 C64 118.9(8) . . . . ?
C60 C59 C62 C65 -124.5(8) . . . . ?
C61 C56 C57 C58 5.1(8) . . . . ?
C61 C56 C57 C66 -176.1(5) . . . . ?
C61 C56 O6 Co4 -151.5(4) . . . . ?
C61 C56 O6 Li6 1.0(9) . . . . ?
C62 C59 C60 C61 -172.4(6) . . . . ?
C66 C57 C58 C59 178.5(6) . . . . ?
C67 C68 C69 C70 1.0(10) . . . . ?
C67 C68 C77 C83 -108.7(6) . . . . ?
C68 C67 C72 C66 -177.4(5) . . . . ?
C68 C67 C72 C71 1.4(9) . . . . ?
C68 C67 O7 Co4 -146.4(5) . . . . ?
C68 C67 O7 Co1 30.2(7) . . . . ?
C68 C69 C70 C71 -0.1(10) . . . . ?
C68 C69 C70 C73 -178.3(6) . . . . ?
C68 C77 C83 C78 79.5(7) . . . . ?
C68 C77 C83 C82 -99.5(7) . . . . ?
C69 C68 C77 C83 76.2(7) . . . . ?
C69 C70 C71 C72 -0.1(9) . . . . ?
C69 C70 C73 C74 -61.2(8) . . . . ?
C69 C70 C73 C75 178.9(7) . . . . ?
C69 C70 C73 C76 58.9(8) . . . . ?
C70 C71 C72 C66 178.3(6) . . . . ?
C70 C71 C72 C67 -0.5(9) . . . . ?
C71 C70 C73 C74 120.7(7) . . . . ?
C71 C70 C73 C75 0.8(10) . . . . ?
C71 C70 C73 C76 -119.2(7) . . . . ?
C72 C67 C68 C69 -1.6(9) . . . . ?
C72 C67 C68 C77 -176.7(6) . . . . ?
C72 C67 O7 Co4 32.1(7) . . . . ?
C72 C67 O7 Co1 -151.3(4) . . . . ?
C73 C70 C71 C72 178.1(6) . . . . ?
C77 C68 C69 C70 176.3(6) . . . . ?
C78 C79 C80 C81 -1.3(11) . . . . ?
C78 C79 C88 C6 83.2(7) . . . . ?
C79 C78 C83 C77 -177.8(5) . . . . ?
C79 C78 C83 C82 1.1(9) . . . . ?
C79 C78 O8 Li3 17.9(10) . . . . ?
C79 C78 O8 Co1 -160.2(4) . . . . ?
C79 C80 C81 C82 3.0(13) . . . . ?
C79 C80 C81 C84 -171.3(9) . . . . ?
C80 C79 C88 C6 -99.2(7) . . . . ?
C80 C81 C82 C83 -2.7(13) . . . . ?
C80 C81 C84 C85 12.6(17) . . . . ?
C80 C81 C84 C86 -134.5(11) . . . . ?
C80 C81 C84 C87 115.1(12) . . . . ?
C81 C82 C83 C77 179.7(7) . . . . ?
C81 C82 C83 C78 0.7(11) . . . . ?
C82 C81 C84 C85 -161.7(11) . . . . ?
C82 C81 C84 C86 51.2(15) . . . . ?
C82 C81 C84 C87 -59.2(13) . . . . ?
C83 C78 C79 C80 -0.8(9) . . . . ?
C83 C78 C79 C88 176.8(5) . . . . ?
C83 C78 O8 Li3 -161.9(7) . . . . ?
C83 C78 O8 Co1 20.0(8) . . . . ?
C84 C81 C82 C83 171.9(8) . . . . ?
C88 C79 C80 C81 -178.9(7) . . . . ?
C101 C102 C103 C104 -2.8(10) . . . . ?
C101 C102 C111 C117 85.8(7) . . . . ?
C102 C101 C106 C105 1.4(9) . . . . ?
C102 C101 C106 C144 -179.0(6) . . . 3_665 ?
C102 C101 O19 Li8 15.4(11) . . . . ?
C102 C101 O19 Li5A -156.6(5) . . . . ?
C102 C103 C104 C105 4.2(11) . . . . ?
C102 C103 C104 C107 -178.9(7) . . . . ?
C102 C111 C117 C112 -115.4(6) . . . . ?
C102 C111 C117 C116 66.8(7) . . . . ?
C103 C102 C111 C117 -97.0(7) . . . . ?
C103 C104 C105 C106 -2.7(11) . . . . ?
C103 C104 C107 C108 125.2(10) . . . . ?
C103 C104 C107 C109 5.9(13) . . . . ?
C103 C104 C107 C110 -122.5(10) . . . . ?
C104 C105 C106 C101 0.1(10) . . . . ?
C104 C105 C106 C144 -179.5(7) . . . 3_665 ?
C105 C104 C107 C108 -58.0(12) . . . . ?
C105 C104 C107 C109 -177.3(9) . . . . ?
C105 C104 C107 C110 54.3(12) . . . . ?
C106 C101 C102 C103 -0.1(9) . . . . ?
C106 C101 C102 C111 177.1(5) . . . . ?
C106 C101 O19 Li8 -166.2(8) . . . . ?
C106 C101 O19 Li5A 21.8(8) . . . . ?
C107 C104 C105 C106 -179.8(7) . . . . ?
C111 C102 C103 C104 -180.0(6) . . . . ?
C112 C113 C114 C115 0.9(10) . . . . ?
C112 C113 C122 C128 115.8(6) . . . . ?
C113 C112 C117 C111 -178.4(5) . . . . ?
C113 C112 C117 C116 -0.6(9) . . . . ?
C113 C112 O16 Li8 -137.2(7) . . . . ?
C113 C112 O16 Li7 -42.9(8) . . . . ?
C113 C112 O16 Li9 92.4(8) . . . . ?
C113 C114 C115 C116 -0.5(9) . . . . ?
C113 C114 C115 C118 176.6(6) . . . . ?
C113 C122 C128 C123 -80.2(7) . . . . ?
C113 C122 C128 C127 105.2(6) . . . . ?
C114 C113 C122 C128 -66.3(7) . . . . ?
C114 C115 C116 C117 -0.5(9) . . . . ?
C114 C115 C118 C119 -94.4(8) . . . . ?
C114 C115 C118 C120 28.1(9) . . . . ?
C114 C115 C118 C121 148.4(7) . . . . ?
C115 C116 C117 C111 178.9(6) . . . . ?
C115 C116 C117 C112 1.1(10) . . . . ?
C116 C115 C118 C119 82.5(8) . . . . ?
C116 C115 C118 C120 -155.0(7) . . . . ?
C116 C115 C118 C121 -34.8(9) . . . . ?
C117 C112 C113 C114 -0.3(9) . . . . ?
C117 C112 C113 C122 177.6(5) . . . . ?
C117 C112 O16 Li8 44.1(9) . . . . ?
C117 C112 O16 Li7 138.4(6) . . . . ?
C117 C112 O16 Li9 -86.3(8) . . . . ?
C118 C115 C116 C117 -177.5(6) . . . . ?
C122 C113 C114 C115 -177.1(6) . . . . ?
C123 C124 C125 C126 -1.7(10) . . . . ?
C123 C124 C133 C139 -82.4(8) . . . . ?
C124 C123 C128 C122 -179.3(6) . . . . ?
C124 C123 C128 C127 -4.8(9) . . . . ?
C124 C123 O17 Li7 158.1(6) . . . . ?
C124 C123 O17 Co6 -8.5(9) . . . . ?
C124 C125 C126 C127 -0.2(10) . . . . ?
C124 C125 C126 C129 177.0(7) . . . . ?
C124 C133 C139 C134 107.6(7) . . . . ?
C124 C133 C139 C138 -72.0(8) . . . . ?
C125 C124 C133 C139 91.7(7) . . . . ?
C125 C126 C127 C128 -0.3(10) . . . . ?
C125 C126 C129 C130 -107.0(10) . . . . ?
C125 C126 C129 C132 14.9(11) . . . . ?
C125 C126 C129 C131 131.1(8) . . . . ?
C126 C127 C128 C122 177.4(6) . . . . ?
C126 C127 C128 C123 2.8(9) . . . . ?
C127 C126 C129 C130 70.1(10) . . . . ?
C127 C126 C129 C132 -167.9(7) . . . . ?
C127 C126 C129 C131 -51.7(10) . . . . ?
C128 C123 C124 C125 4.2(9) . . . . ?
C128 C123 C124 C133 178.4(6) . . . . ?
C128 C123 O17 Li7 -25.5(10) . . . . ?
C128 C123 O17 Co6 167.9(4) . . . . ?
C129 C126 C127 C128 -177.6(6) . . . . ?
C133 C124 C125 C126 -176.0(6) . . . . ?
C134 C135 C136 C137 1.3(11) . . . . ?
C134 C135 C144 C106 113.1(7) . . . 3_665 ?
C135 C134 C139 C133 -179.5(6) . . . . ?
C135 C134 C139 C138 0.1(10) . . . . ?
C135 C134 O18 Co5 -33.7(8) . . . 3_665 ?
C135 C134 O18 Co6 151.6(5) . . . . ?
C135 C136 C137 C138 0.5(12) . . . . ?
C135 C136 C137 C140 -179.4(8) . . . . ?
C136 C135 C144 C106 -66.9(8) . . . 3_665 ?
C136 C137 C138 C139 -2.0(13) . . . . ?
C136 C137 C140 C141 21.7(15) . . . . ?
C136 C137 C140 C142 -110.2(10) . . . . ?
C136 C137 C140 C143 138.2(9) . . . . ?
C137 C138 C139 C133 -178.6(7) . . . . ?
C137 C138 C139 C134 1.7(12) . . . . ?
C138 C137 C140 C141 -158.2(10) . . . . ?
C138 C137 C140 C142 70.0(13) . . . . ?
C138 C137 C140 C143 -41.6(11) . . . . ?
C139 C134 C135 C136 -1.5(10) . . . . ?
C139 C134 C135 C144 178.5(6) . . . . ?
C139 C134 O18 Co5 144.9(5) . . . 3_665 ?
C139 C134 O18 Co6 -29.8(8) . . . . ?
C140 C137 C138 C139 177.8(8) . . . . ?
C144 C135 C136 C137 -178.8(7) . . . . ?
C151 C152 C153 C154 -34.8(7) . . . . ?
C152 C151 O15 Li4 157.6(6) . . . . ?
C152 C151 O15 C154 -22.7(7) . . . . ?
C152 C153 C154 O15 22.5(7) . . . . ?
C153 C154 O15 Li4 179.5(6) . . . . ?
C153 C154 O15 C151 -0.2(7) . . . . ?
O1 Li2 O2 Co2 -115.0(6) . . . . ?
O1 Li2 O2 C12 50.8(10) . . . . ?
O1 Li3 O8 Co1 114.1(6) . . . . ?
O1 Li3 O8 C78 -64.4(10) . . . . ?
O1 C1 C2 C3 -177.4(5) . . . . ?
O1 C1 C2 C11 1.5(8) . . . . ?
O1 C1 C6 C5 177.9(5) . . . . ?
O1 C1 C6 C88 -0.5(8) . . . . ?
O2 C12 C13 C14 178.3(5) . . . . ?
O2 C12 C13 C22 -1.8(8) . . . . ?
O2 C12 C17 C11 2.1(8) . . . . ?
O2 C12 C17 C16 178.4(5) . . . . ?
O3 C23 C24 C25 -178.2(5) . . . . ?
O3 C23 C24 C33 1.3(9) . . . . ?
O3 C23 C28 C22 -3.0(8) . . . . ?
O3 C23 C28 C27 178.4(5) . . . . ?
O4 C34 C35 C36 177.6(5) . . . . ?
O4 C34 C35 C44 -0.7(8) . . . . ?
O4 C34 C39 C33 0.4(8) . . . . ?
O4 C34 C39 C38 -178.4(5) . . . . ?
O5 Li5 O4 Co3 -116.5(7) . . . . ?
O5 Li5 O4 C34 64.7(11) . . . . ?
O5 Li6 O6 Co4 116.3(5) . . . . ?
O5 Li6 O6 C56 -42.3(9) . . . . ?
O5 C45 C46 C47 174.6(5) . . . . ?
O5 C45 C46 C55 -2.3(8) . . . . ?
O5 C45 C50 C44 -1.0(8) . . . . ?
O5 C45 C50 C49 -177.0(5) . . . . ?
O6 C56 C57 C58 -174.3(5) . . . . ?
O6 C56 C57 C66 4.5(8) . . . . ?
O6 C56 C61 C55 -0.1(8) . . . . ?
O6 C56 C61 C60 176.3(5) . . . . ?
O7 Co4 O6 Li6 107.0(3) . . . . ?
O7 Co4 O6 C56 -90.4(5) . . . . ?
O7 Co1 O8 Li3 102.5(4) . . . . ?
O7 Co1 O8 C78 -78.7(5) . . . . ?
O7 C67 C68 C69 177.0(5) . . . . ?
O7 C67 C68 C77 1.8(9) . . . . ?
O7 C67 C72 C66 4.1(9) . . . . ?
O7 C67 C72 C71 -177.2(5) . . . . ?
O8 Li3 O1 Li1 139.2(7) . . . . ?
O8 Li3 O1 Li2 -110.7(7) . . . . ?
O8 Li3 O1 C1 8.5(9) . . . . ?
O8 C78 C79 C80 179.4(6) . . . . ?
O8 C78 C79 C88 -2.9(8) . . . . ?
O8 C78 C83 C77 1.9(9) . . . . ?
O8 C78 C83 C82 -179.1(6) . . . . ?
O9 Li2 O2 Co2 -10.3(3) . . . . ?
O9 Li2 O2 C12 155.5(6) . . . . ?
O9 Li3 O1 Li1 -121.5(6) . . . . ?
O9 Li3 O1 Li2 -11.4(4) . . . . ?
O9 Li3 O1 C1 107.8(5) . . . . ?
O9 Li3 O8 Co1 9.1(3) . . . . ?
O9 Li3 O8 C78 -169.4(6) . . . . ?
O9 Co1 O8 Li3 -9.3(4) . . . . ?
O9 Co1 O8 C78 169.4(5) . . . . ?
O10 Li5 O4 Co3 -11.3(4) . . . . ?
O10 Li5 O4 C34 169.9(5) . . . . ?
O10 Co4 O6 Li6 -8.0(3) . . . . ?
O10 Co4 O6 C56 154.6(4) . . . . ?
O10 Li6 O6 Co4 8.1(3) . . . . ?
O10 Li6 O6 C56 -150.5(6) . . . . ?
O24 Li5 O4 Co3 96.7(7) . . . . ?
O24 Li5 O4 C34 -82.0(10) . . . . ?
N13 Li2 O2 Co2 97.9(5) . . . . ?
N13 Li2 O2 C12 -96.3(8) . . . . ?
O14 Li3 O1 Li1 -7.6(8) . . . . ?
O14 Li3 O1 Li2 102.5(6) . . . . ?
O14 Li3 O1 C1 -138.3(5) . . . . ?
O14 Li3 O8 Co1 -99.8(6) . . . . ?
O14 Li3 O8 C78 81.7(9) . . . . ?
O15 C151 C152 C153 35.2(7) . . . . ?
O16 Li8 O19 Li5A 117.3(7) . . . . ?
O16 Li8 O19 C101 -56.7(12) . . . . ?
O16 Li7 O17 Co6 -117.2(6) . . . . ?
O16 Li7 O17 C123 72.7(9) . . . . ?
O16 C112 C113 C114 -179.0(5) . . . . ?
O16 C112 C113 C122 -1.2(9) . . . . ?
O16 C112 C117 C111 0.3(9) . . . . ?
O16 C112 C117 C116 178.1(6) . . . . ?
O17 C123 C124 C125 -179.5(6) . . . . ?
O17 C123 C124 C133 -5.3(10) . . . . ?
O17 C123 C128 C122 4.3(9) . . . . ?
O17 C123 C128 C127 178.8(5) . . . . ?
O18 C134 C135 C136 177.1(6) . . . . ?
O18 C134 C135 C144 -2.8(10) . . . . ?
O18 C134 C139 C133 1.8(10) . . . . ?
O18 C134 C139 C138 -178.6(6) . . . . ?
O19 C101 C102 C103 178.3(6) . . . . ?
O19 C101 C102 C111 -4.5(9) . . . . ?
O19 C101 C106 C105 -177.1(6) . . . . ?
O19 C101 C106 C144 2.5(9) . . . 3_665 ?
O20 Li8 O19 Li5A 11.2(5) . . . . ?
O20 Li8 O19 C101 -162.8(6) . . . . ?
O20 Li7 O17 Co6 -12.3(3) . . . . ?
O20 Li7 O17 C123 177.7(6) . . . . ?
O21 Li7 O17 Co6 95.8(6) . . . . ?
O21 Li7 O17 C123 -74.3(9) . . . . ?
O23 Li8 O19 Li5A -101.0(7) . . . . ?
O23 Li8 O19 C101 85.0(10) . . . . ?
N6 Li6 O6 Co4 -93.9(5) . . . . ?
N6 Li6 O6 C56 107.5(7) . . . . ?
Br1 Co1 O8 Li3 -114.6(3) . . . . ?
Br1 Co1 O8 C78 64.1(5) . . . . ?
Br2 Co4 O6 Li6 -110.3(3) . . . . ?
Br2 Co4 O6 C56 52.2(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.416 -0.409 0.416 7046.9 1166.8 '52 CH3CN'
