#------------------------------------------------------------------------------
#$Date: 2022-04-15 04:20:59 +0300 (Fri, 15 Apr 2022) $
#$Revision: 274546 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244788.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_7244788
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
'C120 H166 Br2 Co2 Li8 N4 O16, 5(C2 H3 N), C4 H8 O'
_chemical_formula_sum            'C134 H189 Br2 Co2 Li8 N9 O17'
_chemical_formula_weight         2531.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                107.144(4)
_cell_angle_beta                 93.425(3)
_cell_angle_gamma                104.202(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6094(7)
_cell_length_b                   17.1327(12)
_cell_length_c                   20.9110(15)
_cell_measurement_reflns_used    49159
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.4
_cell_volume                     3485.1(4)
_computing_cell_refinement
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_data_collection
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_data_reduction
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56328
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.361
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.914
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     917
_refine_ls_number_reflns         15899
_refine_ls_number_restraints     1110
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.1138
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2547P)²+4.7800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3494
_refine_ls_wR_factor_ref         0.3820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10729
_reflns_number_total             15899
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01009g2.cif
_cod_data_source_block           CoLi4
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7244788
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60634(11) 0.11710(7) 0.57246(5) 0.0467(4) Uani 0.628(3) 1 d . . P A 1
Li4 Li 0.46217(17) 0.05401(11) 0.42300(8) 0.0463(6) Uani 0.628(3) 1 d . . P A 1
Li4X Li 0.60634(11) 0.11710(7) 0.57246(5) 0.0467(4) Uani 0.372(3) 1 d . . P A 2
Co1X Co 0.46217(17) 0.05401(11) 0.42300(8) 0.0463(6) Uani 0.372(3) 1 d . . P A 2
Br1 Br 0.75282(6) 0.02256(4) 0.55169(3) 0.0594(2) Uani 1 1 d . . . . .
Li1 Li 0.6805(12) -0.1241(9) 0.1921(6) 0.073(3) Uani 1 1 d . . . . .
Li2 Li 0.4645(9) 0.1511(6) 0.6767(5) 0.050(2) Uani 1 1 d . . . . .
Li3 Li 0.5904(8) -0.0001(6) 0.3211(4) 0.0482(19) Uani 1 1 d . . . . .
O8 O 0.5494(4) -0.0421(2) 0.40098(18) 0.0485(8) Uani 1 1 d . . . . .
O1 O 0.5407(4) -0.1089(3) 0.24693(18) 0.0507(9) Uani 1 1 d . . . . .
O2 O 0.6248(4) 0.2060(2) 0.65558(18) 0.0516(9) Uani 1 1 d . . . . .
O3 O 0.5555(4) 0.1523(2) 0.49712(17) 0.0464(8) Uani 1 1 d . . . . .
O4 O 0.4844(4) 0.0731(3) 0.33837(18) 0.0525(9) Uani 1 1 d . . . . .
C1 C 0.4277(5) -0.1303(4) 0.2040(2) 0.0497(12) Uani 1 1 d . . . . .
C2 C 0.3926(5) -0.0703(4) 0.1775(2) 0.0500(12) Uani 1 1 d . . . . .
C3 C 0.2760(5) -0.0950(4) 0.1316(3) 0.0502(12) Uani 1 1 d . . . . .
H3 H 0.253635 -0.053583 0.114815 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1927(6) -0.1767(4) 0.1100(3) 0.0527(13) Uani 1 1 d . . . . .
C5 C 0.2289(6) -0.2347(4) 0.1364(3) 0.0526(12) Uani 1 1 d . . . . .
H5 H 0.173649 -0.291289 0.122488 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3425(5) -0.2143(4) 0.1825(3) 0.0501(12) Uani 1 1 d . . . . .
C7 C 0.0688(6) -0.2046(4) 0.0577(3) 0.0680(15) Uani 1 1 d D U . . .
C8 C 0.086(2) -0.2577(12) -0.0116(6) 0.078(4) Uani 0.56(3) 1 d D U P B 1
H8A H 0.113259 -0.307152 -0.007926 0.117 Uiso 0.56(3) 1 calc R U P B 1
H8B H 0.003185 -0.276861 -0.042129 0.117 Uiso 0.56(3) 1 calc R U P B 1
H8C H 0.154079 -0.223308 -0.029669 0.117 Uiso 0.56(3) 1 calc R U P B 1
C9 C 0.027(3) -0.1262(13) 0.0542(16) 0.066(4) Uani 0.56(3) 1 d D U P B 1
H9A H 0.015886 -0.093149 0.099503 0.099 Uiso 0.56(3) 1 calc R U P B 1
H9B H 0.093836 -0.090974 0.036569 0.099 Uiso 0.56(3) 1 calc R U P B 1
H9C H -0.057058 -0.144527 0.024109 0.099 Uiso 0.56(3) 1 calc R U P B 1
C10 C -0.0457(13) -0.2584(16) 0.0841(11) 0.088(5) Uani 0.56(3) 1 d D U P B 1
H10A H -0.057618 -0.224513 0.128945 0.133 Uiso 0.56(3) 1 calc R U P B 1
H10B H -0.127067 -0.274650 0.052761 0.133 Uiso 0.56(3) 1 calc R U P B 1
H10C H -0.023862 -0.309666 0.087225 0.133 Uiso 0.56(3) 1 calc R U P B 1
C8X C 0.126(2) -0.219(2) -0.0114(7) 0.079(5) Uani 0.44(3) 1 d D U P B 2
H8D H 0.190455 -0.167159 -0.010683 0.118 Uiso 0.44(3) 1 calc R U P B 2
H8E H 0.168852 -0.265311 -0.017844 0.118 Uiso 0.44(3) 1 calc R U P B 2
H8F H 0.054556 -0.235204 -0.048654 0.118 Uiso 0.44(3) 1 calc R U P B 2
C9X C -0.029(2) -0.2896(14) 0.0505(18) 0.099(6) Uani 0.44(3) 1 d D U P B 2
H9D H -0.103626 -0.300472 0.015969 0.148 Uiso 0.44(3) 1 calc R U P B 2
H9E H 0.013954 -0.335217 0.037177 0.148 Uiso 0.44(3) 1 calc R U P B 2
H9F H -0.061030 -0.287790 0.093883 0.148 Uiso 0.44(3) 1 calc R U P B 2
C10X C -0.003(3) -0.1357(16) 0.063(2) 0.066(5) Uani 0.44(3) 1 d D U P B 2
H10D H 0.060581 -0.081491 0.067788 0.099 Uiso 0.44(3) 1 calc R U P B 2
H10E H -0.066971 -0.152063 0.022403 0.099 Uiso 0.44(3) 1 calc R U P B 2
H10F H -0.049251 -0.129486 0.102900 0.099 Uiso 0.44(3) 1 calc R U P B 2
C11 C 0.6288(6) 0.2859(4) 0.7939(3) 0.0553(13) Uani 1 1 d . . . . .
H11A H 0.541831 0.264395 0.765447 0.066 Uiso 1 1 calc R U . . .
H11B H 0.624711 0.333195 0.833932 0.066 Uiso 1 1 calc R U . . .
C12 C 0.7230(6) 0.2759(3) 0.6846(3) 0.0509(12) Uani 1 1 d . . . . .
C13 C 0.7305(6) 0.3193(4) 0.7544(3) 0.0546(13) Uani 1 1 d . . . . .
C14 C 0.8323(7) 0.3937(4) 0.7847(3) 0.0674(17) Uani 1 1 d . . . . .
H14 H 0.835467 0.423643 0.831180 0.081 Uiso 1 1 calc R U . . .
C15 C 0.9284(8) 0.4254(5) 0.7500(4) 0.078(2) Uani 1 1 d . . . . .
C16 C 0.9191(6) 0.3810(4) 0.6815(3) 0.0625(15) Uani 1 1 d . . . . .
H16 H 0.984203 0.401326 0.656565 0.075 Uiso 1 1 calc R U . . .
C17 C 0.8176(6) 0.3075(3) 0.6482(3) 0.0523(13) Uani 1 1 d . . . . .
C18 C 1.0381(11) 0.5103(8) 0.7841(6) 0.126(4) Uani 1 1 d . . . . .
C19 C 1.0244(17) 0.5569(10) 0.8519(7) 0.191(8) Uani 1 1 d . . . . .
H19A H 1.028689 0.522272 0.881488 0.287 Uiso 1 1 calc R U . . .
H19B H 1.095560 0.609790 0.868671 0.287 Uiso 1 1 calc R U . . .
H19C H 0.939619 0.570085 0.851738 0.287 Uiso 1 1 calc R U . . .
C20 C 1.1732(12) 0.4911(9) 0.7675(9) 0.156(5) Uani 1 1 d . . . . .
H20A H 1.193423 0.454398 0.792444 0.234 Uiso 1 1 calc R U . . .
H20B H 1.243327 0.544612 0.780904 0.234 Uiso 1 1 calc R U . . .
H20C H 1.166587 0.462499 0.718857 0.234 Uiso 1 1 calc R U . . .
C21 C 1.0289(14) 0.5745(7) 0.7455(9) 0.148(5) Uani 1 1 d . . . . .
H21A H 1.089630 0.630163 0.770281 0.222 Uiso 1 1 calc R U . . .
H21B H 0.938990 0.579639 0.741868 0.222 Uiso 1 1 calc R U . . .
H21C H 1.052372 0.553950 0.700135 0.222 Uiso 1 1 calc R U . . .
C22 C 0.8114(6) 0.2655(4) 0.5713(3) 0.0519(12) Uani 1 1 d . . . . .
H22A H 0.900359 0.282235 0.558947 0.062 Uiso 1 1 calc R U . . .
H22B H 0.785846 0.203024 0.561066 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5930(5) 0.2308(3) 0.4931(2) 0.0460(11) Uani 1 1 d . . . . .
C24 C 0.7156(5) 0.2885(3) 0.5273(3) 0.0475(11) Uani 1 1 d . . . . .
C25 C 0.7535(5) 0.3688(4) 0.5199(3) 0.0535(13) Uani 1 1 d . . . . .
H25 H 0.835986 0.406085 0.543188 0.064 Uiso 1 1 calc R U . . .
C26 C 0.6767(6) 0.3974(4) 0.4801(3) 0.0527(13) Uani 1 1 d . . . . .
C27 C 0.5547(5) 0.3393(4) 0.4478(3) 0.0517(12) Uani 1 1 d . . . . .
H27 H 0.498714 0.356392 0.420684 0.062 Uiso 1 1 calc R U . . .
C28 C 0.5123(5) 0.2591(3) 0.4532(2) 0.0465(11) Uani 1 1 d . . . . .
C29 C 0.7284(6) 0.4849(4) 0.4707(3) 0.0656(17) Uani 1 1 d D . . . .
C30 C 0.7705(7) 0.5552(4) 0.5409(4) 0.073(2) Uani 1 1 d D . . . .
H30A H 0.693518 0.557611 0.564312 0.110 Uiso 1 1 calc R U . . .
H30B H 0.808289 0.610240 0.534664 0.110 Uiso 1 1 calc R U . . .
H30C H 0.836055 0.541988 0.567904 0.110 Uiso 1 1 calc R U . . .
C31 C 0.8481(7) 0.4845(6) 0.4330(4) 0.087(2) Uani 1 1 d D . . . .
H31A H 0.885359 0.541107 0.429453 0.130 Uiso 1 1 calc R U . . .
H31B H 0.821033 0.442871 0.387593 0.130 Uiso 1 1 calc R U . . .
H31C H 0.914363 0.469227 0.457900 0.130 Uiso 1 1 calc R U . . .
C32 C 0.6266(8) 0.5078(5) 0.4304(4) 0.078(2) Uani 1 1 d D . . . .
H32A H 0.558351 0.520644 0.458002 0.117 Uiso 1 1 calc R U . . .
H32B H 0.586691 0.459719 0.389390 0.117 Uiso 1 1 calc R U . . .
H32C H 0.669295 0.557570 0.417750 0.117 Uiso 1 1 calc R U . . .
C33 C 0.3765(5) 0.2032(3) 0.4167(3) 0.0484(12) Uani 1 1 d . . . . .
H33A H 0.354418 0.152470 0.431763 0.058 Uiso 1 1 calc R U . . .
H33B H 0.311395 0.235158 0.430922 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4214(6) 0.1107(3) 0.3053(3) 0.0494(12) Uani 1 1 d . . . . .
C35 C 0.3615(5) 0.1734(4) 0.3399(3) 0.0516(13) Uani 1 1 d . . . . .
C36 C 0.2895(7) 0.2081(4) 0.3035(3) 0.0625(16) Uani 1 1 d . . . . .
H36 H 0.249595 0.249929 0.327209 0.075 Uiso 1 1 calc R U . . .
C37 C 0.2742(9) 0.1826(5) 0.2320(3) 0.079(2) Uani 1 1 d . . . . .
C38 C 0.3366(7) 0.1241(4) 0.1998(3) 0.0675(17) Uani 1 1 d . . . . .
H38 H 0.329169 0.107832 0.151856 0.081 Uiso 1 1 calc R U . . .
C39 C 0.4117(6) 0.0864(4) 0.2337(3) 0.0559(14) Uani 1 1 d . . . . .
C40 C 0.1912(11) 0.2189(6) 0.1914(4) 0.115(3) Uani 1 1 d D U . . .
C41 C 0.0569(14) 0.2120(14) 0.2160(9) 0.122(5) Uani 0.566(14) 1 d D U P C 1
H41A H 0.069278 0.235300 0.265436 0.183 Uiso 0.566(14) 1 calc R U P C 1
H41B H 0.009748 0.244085 0.196570 0.183 Uiso 0.566(14) 1 calc R U P C 1
H41C H 0.005898 0.152174 0.201689 0.183 Uiso 0.566(14) 1 calc R U P C 1
C42 C 0.193(3) 0.1860(16) 0.1161(7) 0.147(6) Uani 0.566(14) 1 d D U P C 1
H42A H 0.283808 0.194012 0.106973 0.221 Uiso 0.566(14) 1 calc R U P C 1
H42B H 0.145790 0.125411 0.098724 0.221 Uiso 0.566(14) 1 calc R U P C 1
H42C H 0.149639 0.217322 0.093604 0.221 Uiso 0.566(14) 1 calc R U P C 1
C43 C 0.264(2) 0.3187(8) 0.2164(8) 0.114(5) Uani 0.566(14) 1 d D U P C 1
H43A H 0.265011 0.342206 0.265237 0.171 Uiso 0.566(14) 1 calc R U P C 1
H43B H 0.354667 0.327604 0.206305 0.171 Uiso 0.566(14) 1 calc R U P C 1
H43C H 0.217464 0.347352 0.192877 0.171 Uiso 0.566(14) 1 calc R U P C 1
C41X C 0.071(2) 0.1344(12) 0.1476(12) 0.120(6) Uani 0.434(14) 1 d D U P C 2
H41D H 0.023985 0.108892 0.178696 0.180 Uiso 0.434(14) 1 calc R U P C 2
H41E H 0.009807 0.151377 0.120945 0.180 Uiso 0.434(14) 1 calc R U P C 2
H41F H 0.107531 0.092830 0.117224 0.180 Uiso 0.434(14) 1 calc R U P C 2
C42X C 0.251(2) 0.2495(17) 0.1387(11) 0.122(6) Uani 0.434(14) 1 d D U P C 2
H42D H 0.189525 0.270910 0.116515 0.183 Uiso 0.434(14) 1 calc R U P C 2
H42E H 0.331844 0.295335 0.159223 0.183 Uiso 0.434(14) 1 calc R U P C 2
H42F H 0.272355 0.202668 0.105191 0.183 Uiso 0.434(14) 1 calc R U P C 2
C43X C 0.107(3) 0.2685(19) 0.2370(10) 0.127(6) Uani 0.434(14) 1 d D U P C 2
H43D H 0.074546 0.239276 0.269192 0.190 Uiso 0.434(14) 1 calc R U P C 2
H43E H 0.160481 0.326289 0.261881 0.190 Uiso 0.434(14) 1 calc R U P C 2
H43F H 0.031745 0.271064 0.208712 0.190 Uiso 0.434(14) 1 calc R U P C 2
C44 C 0.4751(6) 0.0215(4) 0.1951(3) 0.0567(14) Uani 1 1 d . . . . .
H44A H 0.559304 0.028334 0.222151 0.068 Uiso 1 1 calc R U . . .
H44B H 0.495727 0.033115 0.152695 0.068 Uiso 1 1 calc R U . . .
O5 O 0.6791(9) -0.0786(6) 0.1173(4) 0.137(3) Uani 1 1 d D U . . .
C45 C 0.5858(17) -0.1397(10) 0.0538(6) 0.178(5) Uani 1 1 d D U . . .
H45A H 0.629515 -0.180436 0.026753 0.213 Uiso 1 1 calc R U . . .
H45B H 0.505841 -0.172024 0.066462 0.213 Uiso 1 1 calc R U . . .
C46 C 0.5511(19) -0.0873(13) 0.0144(8) 0.202(5) Uani 1 1 d D U . . .
H46A H 0.478966 -0.063267 0.031233 0.242 Uiso 1 1 calc R U . . .
H46B H 0.526906 -0.119630 -0.034391 0.242 Uiso 1 1 calc R U . . .
C47 C 0.6968(18) -0.0109(12) 0.0308(7) 0.185(5) Uani 1 1 d D U . . .
H47A H 0.756737 -0.027748 -0.001945 0.223 Uiso 1 1 calc R U . . .
H47B H 0.683968 0.044237 0.030272 0.223 Uiso 1 1 calc R U . . .
C48 C 0.7467(12) -0.0075(8) 0.1002(6) 0.143(3) Uani 1 1 d D U . . .
H48A H 0.841302 -0.004476 0.102988 0.172 Uiso 1 1 calc R U . . .
H48B H 0.737250 0.044806 0.133421 0.172 Uiso 1 1 calc R U . . .
O6 O 0.3179(6) 0.1949(4) 0.6562(3) 0.1016(18) Uani 1 1 d D U . . .
C49X C 0.353(2) 0.2745(14) 0.6397(17) 0.125(5) Uani 0.407(11) 1 d D U P D 2
H49C H 0.374307 0.323957 0.681592 0.150 Uiso 0.407(11) 1 calc R U P D 2
H49D H 0.431197 0.277405 0.615797 0.150 Uiso 0.407(11) 1 calc R U P D 2
C50X C 0.240(3) 0.2756(18) 0.5964(19) 0.140(5) Uani 0.407(11) 1 d D U P D 2
H50C H 0.267312 0.285166 0.554181 0.167 Uiso 0.407(11) 1 calc R U P D 2
H50D H 0.201995 0.321520 0.620063 0.167 Uiso 0.407(11) 1 calc R U P D 2
C51X C 0.129(3) 0.1794(18) 0.5787(19) 0.138(5) Uani 0.407(11) 1 d D U P D 2
H51C H 0.044040 0.185267 0.593454 0.165 Uiso 0.407(11) 1 calc R U P D 2
H51D H 0.114688 0.147331 0.529788 0.165 Uiso 0.407(11) 1 calc R U P D 2
C52X C 0.192(2) 0.1384(13) 0.6180(16) 0.127(4) Uani 0.407(11) 1 d D U P D 2
H52C H 0.207134 0.086181 0.587190 0.153 Uiso 0.407(11) 1 calc R U P D 2
H52D H 0.133816 0.121628 0.649657 0.153 Uiso 0.407(11) 1 calc R U P D 2
C49 C 0.2346(16) 0.2430(14) 0.6933(8) 0.124(4) Uani 0.593(11) 1 d D U P D 1
H49A H 0.279067 0.304652 0.708416 0.149 Uiso 0.593(11) 1 calc R U P D 1
H49B H 0.213174 0.225695 0.733477 0.149 Uiso 0.593(11) 1 calc R U P D 1
C50 C 0.1133(15) 0.2226(17) 0.6448(10) 0.139(4) Uani 0.593(11) 1 d D U P D 1
H50A H 0.063956 0.265440 0.658833 0.167 Uiso 0.593(11) 1 calc R U P D 1
H50B H 0.055042 0.165405 0.638939 0.167 Uiso 0.593(11) 1 calc R U P D 1
C51 C 0.180(2) 0.227(2) 0.5746(10) 0.139(5) Uani 0.593(11) 1 d D U P D 1
H51A H 0.127608 0.180698 0.534254 0.167 Uiso 0.593(11) 1 calc R U P D 1
H51B H 0.187486 0.282149 0.567563 0.167 Uiso 0.593(11) 1 calc R U P D 1
C52 C 0.3109(17) 0.2150(15) 0.5889(8) 0.122(3) Uani 0.593(11) 1 d D U P D 1
H52A H 0.380295 0.267305 0.592569 0.147 Uiso 0.593(11) 1 calc R U P D 1
H52B H 0.324512 0.167613 0.551789 0.147 Uiso 0.593(11) 1 calc R U P D 1
O7 O 0.7650(18) 0.0699(10) 0.3394(11) 0.127(4) Uani 0.658(15) 1 d D U P A 1
C53 C 0.8710(14) 0.0745(13) 0.3885(9) 0.141(4) Uani 0.658(15) 1 d D U P A 1
H53A H 0.902740 0.023225 0.373460 0.169 Uiso 0.658(15) 1 calc R U P A 1
H53B H 0.840137 0.078130 0.432791 0.169 Uiso 0.658(15) 1 calc R U P A 1
C54 C 0.9793(14) 0.1525(13) 0.3946(10) 0.159(5) Uani 0.658(15) 1 d D U P A 1
H54A H 1.039409 0.139436 0.361076 0.191 Uiso 0.658(15) 1 calc R U P A 1
H54B H 1.030517 0.175768 0.440513 0.191 Uiso 0.658(15) 1 calc R U P A 1
C55 C 0.9014(18) 0.2227(11) 0.3794(10) 0.150(5) Uani 0.658(15) 1 d D U P A 1
H55A H 0.876008 0.257253 0.420870 0.180 Uiso 0.658(15) 1 calc R U P A 1
H55B H 0.954040 0.260256 0.356904 0.180 Uiso 0.658(15) 1 calc R U P A 1
C56 C 0.7865(18) 0.1585(11) 0.3330(11) 0.144(4) Uani 0.658(15) 1 d D U P A 1
H56A H 0.798801 0.155408 0.285892 0.173 Uiso 0.658(15) 1 calc R U P A 1
H56B H 0.706663 0.177520 0.342500 0.173 Uiso 0.658(15) 1 calc R U P A 1
O7X O 0.784(4) 0.0792(17) 0.339(2) 0.130(5) Uani 0.342(15) 1 d D U P A 2
C53X C 0.872(4) 0.130(2) 0.4035(16) 0.142(5) Uani 0.342(15) 1 d D U P A 2
H53C H 0.944913 0.104901 0.408443 0.171 Uiso 0.342(15) 1 calc R U P A 2
H53D H 0.821682 0.128869 0.441883 0.171 Uiso 0.342(15) 1 calc R U P A 2
C54X C 0.926(4) 0.220(2) 0.4049(18) 0.152(6) Uani 0.342(15) 1 d D U P A 2
H54C H 1.008249 0.228578 0.384836 0.182 Uiso 0.342(15) 1 calc R U P A 2
H54D H 0.940075 0.261127 0.451193 0.182 Uiso 0.342(15) 1 calc R U P A 2
C55X C 0.797(3) 0.2272(17) 0.3550(15) 0.140(5) Uani 0.342(15) 1 d D U P A 2
H55C H 0.719445 0.230264 0.378298 0.168 Uiso 0.342(15) 1 calc R U P A 2
H55D H 0.822405 0.275195 0.336780 0.168 Uiso 0.342(15) 1 calc R U P A 2
C56X C 0.780(4) 0.143(2) 0.3024(13) 0.137(5) Uani 0.342(15) 1 d D U P A 2
H56C H 0.850263 0.146215 0.273705 0.165 Uiso 0.342(15) 1 calc R U P A 2
H56D H 0.694007 0.125864 0.273235 0.165 Uiso 0.342(15) 1 calc R U P A 2
N1 N 0.6518(7) -0.2535(5) 0.1431(4) 0.093(2) Uani 1 1 d D . . . .
C57 C 0.6324(9) -0.3262(6) 0.1242(5) 0.095(3) Uani 1 1 d D . . . .
C58 C 0.6059(15) -0.4174(7) 0.1019(7) 0.127(4) Uani 1 1 d D . . . .
H58A H 0.626449 -0.436045 0.140348 0.191 Uiso 1 1 calc R U . . .
H58B H 0.660372 -0.434803 0.067043 0.191 Uiso 1 1 calc R U . . .
H58C H 0.512942 -0.443386 0.083158 0.191 Uiso 1 1 calc R U . . .
N2 N 0.8667(9) -0.0753(10) 0.2336(6) 0.090(4) Uani 0.668(13) 1 d D U P E 1
C59 C 0.9779(9) -0.0589(11) 0.2509(5) 0.086(4) Uani 0.668(13) 1 d D U P E 1
C60 C 1.1189(10) -0.0371(12) 0.2711(6) 0.102(5) Uani 0.668(13) 1 d D U P E 1
H60A H 1.147324 -0.089207 0.261116 0.154 Uiso 0.668(13) 1 calc R U P E 1
H60B H 1.139986 -0.006422 0.319741 0.154 Uiso 0.668(13) 1 calc R U P E 1
H60C H 1.164326 -0.001086 0.246163 0.154 Uiso 0.668(13) 1 calc R U P E 1
N2X N 0.8783(18) -0.125(2) 0.2341(12) 0.081(5) Uani 0.332(13) 1 d D U P E 2
C59X C 0.9803(19) -0.131(2) 0.2506(11) 0.085(5) Uani 0.332(13) 1 d D U P E 2
C60X C 1.107(2) -0.142(3) 0.2714(15) 0.109(9) Uani 0.332(13) 1 d D U P E 2
H60D H 1.174291 -0.087240 0.283044 0.164 Uiso 0.332(13) 1 calc R U P E 2
H60E H 1.130231 -0.183740 0.234306 0.164 Uiso 0.332(13) 1 calc R U P E 2
H60F H 1.101852 -0.161451 0.310993 0.164 Uiso 0.332(13) 1 calc R U P E 2
N3 N 0.5081(17) 0.5122(12) 0.2379(8) 0.189(6) Uani 1 1 d D . . . .
C61 C 0.4551(14) 0.5340(11) 0.2800(7) 0.137(5) Uani 1 1 d D . . . .
C62 C 0.3810(15) 0.5532(11) 0.3324(6) 0.146(6) Uani 1 1 d D . . . .
H62A H 0.423736 0.610278 0.363704 0.220 Uiso 1 1 calc R U . . .
H62B H 0.374371 0.511649 0.356655 0.220 Uiso 1 1 calc R U . . .
H62C H 0.292861 0.551031 0.313692 0.220 Uiso 1 1 calc R U . . .
N4 N 0.6652(12) 0.2100(7) 0.1493(5) 0.135(4) Uani 1 1 d D . . . .
C63 C 0.6426(11) 0.2493(7) 0.1971(5) 0.105(3) Uani 1 1 d D . . . .
C64 C 0.6088(15) 0.3015(8) 0.2561(7) 0.145(6) Uani 1 1 d D . . . .
H64A H 0.533602 0.268035 0.270452 0.217 Uiso 1 1 calc R U . . .
H64B H 0.585615 0.349131 0.246293 0.217 Uiso 1 1 calc R U . . .
H64C H 0.683760 0.323312 0.292263 0.217 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O2 Co1 O3 110.29(16) . . ?
O2 Co1 O8 90.91(16) . 2_656 ?
O3 Co1 O8 112.51(15) . 2_656 ?
O2 Co1 Br1 122.76(12) . . ?
O3 Co1 Br1 116.19(12) . . ?
O8 Co1 Br1 100.10(12) 2_656 . ?
O2 Co1 Li2 43.5(2) . . ?
O3 Co1 Li2 114.2(2) . . ?
O8 Co1 Li2 48.3(2) 2_656 . ?
Br1 Co1 Li2 128.21(19) . . ?
O2 Co1 Li4 117.12(13) . 2_656 ?
O3 Co1 Li4 125.68(12) . 2_656 ?
O8 Co1 Li4 45.01(12) 2_656 2_656 ?
Br1 Co1 Li4 55.31(4) . 2_656 ?
Li2 Co1 Li4 85.7(2) . 2_656 ?
O2 Co1 Li4 140.11(13) . . ?
O3 Co1 Li4 35.07(11) . . ?
O8 Co1 Li4 90.04(10) 2_656 . ?
Br1 Co1 Li4 96.23(5) . . ?
Li2 Co1 Li4 119.11(18) . . ?
Li4 Co1 Li4 90.68(5) 2_656 . ?
O4 Li4 O3 111.19(18) . . ?
O4 Li4 O8 92.90(17) . . ?
O3 Li4 O8 114.70(17) . . ?
O4 Li4 Br1 123.28(14) . 2_656 ?
O3 Li4 Br1 112.87(14) . 2_656 ?
O8 Li4 Br1 99.39(12) . 2_656 ?
O4 Li4 Li3 44.3(2) . . ?
O3 Li4 Li3 117.8(2) . . ?
O8 Li4 Li3 49.3(2) . . ?
Br1 Li4 Li3 128.1(2) 2_656 . ?
O4 Li4 Co1 119.33(14) . 2_656 ?
O3 Li4 Co1 124.75(12) . 2_656 ?
O8 Li4 Co1 45.35(11) . 2_656 ?
Br1 Li4 Co1 54.26(4) 2_656 2_656 ?
Li3 Li4 Co1 86.8(2) . 2_656 ?
O4 Li4 Co1 140.27(14) . . ?
O3 Li4 Co1 35.49(10) . . ?
O8 Li4 Co1 89.08(11) . . ?
Br1 Li4 Co1 95.36(5) 2_656 . ?
Li3 Li4 Co1 119.55(17) . . ?
Co1 Li4 Co1 89.32(5) 2_656 . ?
O2 Li4X O3 110.29(16) . . ?
O2 Li4X O8 90.91(16) . 2_656 ?
O3 Li4X O8 112.51(15) . 2_656 ?
O2 Li4X Br1 122.76(12) . . ?
O3 Li4X Br1 116.19(12) . . ?
O8 Li4X Br1 100.10(12) 2_656 . ?
O2 Li4X Li2 43.5(2) . . ?
O3 Li4X Li2 114.2(2) . . ?
O8 Li4X Li2 48.3(2) 2_656 . ?
Br1 Li4X Li2 128.21(19) . . ?
O2 Li4X Co1X 140.11(13) . . ?
O3 Li4X Co1X 35.07(11) . . ?
O8 Li4X Co1X 90.04(10) 2_656 . ?
Br1 Li4X Co1X 96.23(5) . . ?
Li2 Li4X Co1X 119.11(18) . . ?
O4 Co1X O3 111.19(18) . . ?
O4 Co1X O8 92.90(17) . . ?
O3 Co1X O8 114.70(17) . . ?
O4 Co1X Br1 123.28(14) . 2_656 ?
O3 Co1X Br1 112.87(14) . 2_656 ?
O8 Co1X Br1 99.39(12) . 2_656 ?
O4 Co1X Li3 44.3(2) . . ?
O3 Co1X Li3 117.8(2) . . ?
O8 Co1X Li3 49.3(2) . . ?
Br1 Co1X Li3 128.1(2) 2_656 . ?
O4 Co1X Li4X 140.27(14) . . ?
O3 Co1X Li4X 35.49(10) . . ?
O8 Co1X Li4X 89.08(11) . . ?
Br1 Co1X Li4X 95.36(5) 2_656 . ?
Li3 Co1X Li4X 119.55(17) . . ?
Co1 Br1 Li4 70.43(5) . 2_656 ?
O5 Li1 O1 114.4(7) . . ?
O5 Li1 N2 101.1(8) . . ?
O1 Li1 N2 120.3(7) . . ?
O5 Li1 N1 102.7(6) . . ?
O1 Li1 N1 109.1(6) . . ?
N2 Li1 N1 107.6(8) . . ?
O5 Li1 N2X 114.9(9) . . ?
O1 Li1 N2X 123.2(8) . . ?
N1 Li1 N2X 85.7(10) . . ?
O5 Li1 C1 93.0(6) . . ?
O1 Li1 C1 28.8(2) . . ?
N2 Li1 C1 147.7(7) . . ?
N1 Li1 C1 97.2(5) . . ?
N2X Li1 C1 150.7(8) . . ?
O5 Li1 Li3 109.2(6) . . ?
O1 Li1 Li3 33.8(3) . . ?
N2 Li1 Li3 90.7(6) . . ?
N1 Li1 Li3 139.2(6) . . ?
N2X Li1 Li3 102.7(8) . . ?
C1 Li1 Li3 57.1(3) . . ?
O5 Li1 Li2 145.6(7) . 2_656 ?
O1 Li1 Li2 31.2(3) . 2_656 ?
N2 Li1 Li2 101.5(6) . 2_656 ?
N1 Li1 Li2 94.8(5) . 2_656 ?
C1 Li1 Li2 55.1(3) . 2_656 ?
Li3 Li1 Li2 45.1(3) . 2_656 ?
O2 Li2 O1 120.9(5) . 2_656 ?
O2 Li2 O6 113.8(5) . . ?
O1 Li2 O6 116.6(5) 2_656 . ?
O2 Li2 O8 91.6(4) . 2_656 ?
O1 Li2 O8 100.9(4) 2_656 2_656 ?
O6 Li2 O8 107.3(4) . 2_656 ?
O2 Li2 Li3 123.3(5) . 2_656 ?
O1 Li2 Li3 50.3(3) 2_656 2_656 ?
O6 Li2 Li3 117.5(5) . 2_656 ?
O8 Li2 Li3 51.6(3) 2_656 2_656 ?
O2 Li2 Li4X 44.3(2) . . ?
O1 Li2 Li4X 127.7(4) 2_656 . ?
O6 Li2 Li4X 113.1(4) . . ?
O8 Li2 Li4X 48.2(2) 2_656 . ?
Li3 Li2 Li4X 92.8(4) 2_656 . ?
O2 Li2 Co1 44.3(2) . . ?
O1 Li2 Co1 127.7(4) 2_656 . ?
O6 Li2 Co1 113.1(4) . . ?
O8 Li2 Co1 48.2(2) 2_656 . ?
Li3 Li2 Co1 92.8(4) 2_656 . ?
O2 Li2 Li1 141.2(5) . 2_656 ?
O1 Li2 Li1 31.4(3) 2_656 2_656 ?
O6 Li2 Li1 85.3(5) . 2_656 ?
O8 Li2 Li1 115.5(4) 2_656 2_656 ?
Li3 Li2 Li1 66.2(4) 2_656 2_656 ?
Co1 Li2 Li1 157.4(4) . 2_656 ?
O4 Li3 O7 106.0(8) . . ?
O4 Li3 O1 122.8(4) . . ?
O7 Li3 O1 120.0(9) . . ?
O4 Li3 O8 94.5(4) . . ?
O7 Li3 O8 109.1(7) . . ?
O1 Li3 O8 100.2(5) . . ?
O4 Li3 O7X 105.3(12) . . ?
O1 Li3 O7X 119.6(14) . . ?
O8 Li3 O7X 110.8(11) . . ?
O4 Li3 Li2 127.3(5) . 2_656 ?
O7 Li3 Li2 122.1(7) . 2_656 ?
O1 Li3 Li2 49.2(3) . 2_656 ?
O8 Li3 Li2 52.1(3) . 2_656 ?
O4 Li3 Li4 46.0(2) . . ?
O7 Li3 Li4 109.5(9) . . ?
O1 Li3 Li4 128.9(4) . . ?
O8 Li3 Li4 49.2(2) . . ?
Li2 Li3 Li4 94.7(4) 2_656 . ?
O4 Li3 Co1X 46.0(2) . . ?
O1 Li3 Co1X 128.9(4) . . ?
O8 Li3 Co1X 49.2(2) . . ?
O7X Li3 Co1X 110.3(14) . . ?
Li2 Li3 Co1X 94.7(4) 2_656 . ?
O4 Li3 Li1 139.1(4) . . ?
O7 Li3 Li1 86.8(9) . . ?
O1 Li3 Li1 33.5(3) . . ?
O8 Li3 Li1 118.3(5) . . ?
O7X Li3 Li1 86.2(14) . . ?
Li2 Li3 Li1 68.7(4) 2_656 . ?
Li4 Li3 Li1 161.6(4) . . ?
Co1X Li3 Li1 161.6(4) . . ?
Co1X O8 Li3 81.5(3) . . ?
Li4 O8 Li3 81.5(3) . . ?
Li4 O8 Co1 89.64(16) . 2_656 ?
Li3 O8 Co1 137.6(3) . 2_656 ?
Li4 O8 Li2 138.0(3) . 2_656 ?
Li3 O8 Li2 76.3(4) . 2_656 ?
Co1 O8 Li2 83.5(3) 2_656 2_656 ?
C1 O1 Li2 117.8(4) . 2_656 ?
C1 O1 Li1 107.4(5) . . ?
Li2 O1 Li1 117.3(5) 2_656 . ?
C1 O1 Li3 119.4(4) . . ?
Li2 O1 Li3 80.5(4) 2_656 . ?
Li1 O1 Li3 112.7(5) . . ?
C12 O2 Li2 137.5(5) . . ?
C12 O2 Co1 130.1(4) . . ?
Li2 O2 Co1 92.2(3) . . ?
C12 O2 Li4X 130.1(4) . . ?
Li2 O2 Li4X 92.2(3) . . ?
C23 O3 Co1X 124.0(3) . . ?
C23 O3 Li4 124.0(3) . . ?
C23 O3 Co1 126.0(3) . . ?
Li4 O3 Co1 109.44(18) . . ?
C23 O3 Li4X 126.0(3) . . ?
Co1X O3 Li4X 109.44(18) . . ?
C34 O4 Li3 138.7(4) . . ?
C34 O4 Li4 130.2(4) . . ?
Li3 O4 Li4 89.7(3) . . ?
C34 O4 Co1X 130.2(4) . . ?
Li3 O4 Co1X 89.7(3) . . ?
O1 C1 C2 121.1(5) . . ?
O1 C1 C6 121.3(5) . . ?
C2 C1 C6 117.7(5) . . ?
O1 C1 Li1 43.8(3) . . ?
C2 C1 Li1 109.1(5) . . ?
C6 C1 Li1 113.5(5) . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 C44 116.7(5) . . ?
C1 C2 C44 123.5(5) . . ?
C4 C3 C2 123.0(5) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 116.4(5) . . ?
C3 C4 C7 123.1(5) . . ?
C5 C4 C7 120.5(5) . . ?
C4 C5 C6 123.5(5) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 119.6(5) . . ?
C5 C6 C11 117.5(5) . 2_656 ?
C1 C6 C11 122.8(5) . 2_656 ?
C8 C7 C9 111.2(12) . . ?
C8 C7 C4 112.8(8) . . ?
C9X C7 C4 117.0(10) . . ?
C9 C7 C4 109.7(13) . . ?
C9X C7 C10X 110.2(13) . . ?
C4 C7 C10X 114.0(16) . . ?
C8 C7 C10 109.0(9) . . ?
C9 C7 C10 106.0(10) . . ?
C4 C7 C10 107.8(7) . . ?
C9X C7 C8X 104.6(11) . . ?
C4 C7 C8X 102.7(9) . . ?
C10X C7 C8X 107.1(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8X H8D 109.5 . . ?
C7 C8X H8E 109.5 . . ?
H8D C8X H8E 109.5 . . ?
C7 C8X H8F 109.5 . . ?
H8D C8X H8F 109.5 . . ?
H8E C8X H8F 109.5 . . ?
C7 C9X H9D 109.5 . . ?
C7 C9X H9E 109.5 . . ?
H9D C9X H9E 109.5 . . ?
C7 C9X H9F 109.5 . . ?
H9D C9X H9F 109.5 . . ?
H9E C9X H9F 109.5 . . ?
C7 C10X H10D 109.5 . . ?
C7 C10X H10E 109.5 . . ?
H10D C10X H10E 109.5 . . ?
C7 C10X H10F 109.5 . . ?
H10D C10X H10F 109.5 . . ?
H10E C10X H10F 109.5 . . ?
C13 C11 C6 112.9(5) . 2_656 ?
C13 C11 H11A 109.0 . . ?
C6 C11 H11A 109.0 2_656 . ?
C13 C11 H11B 109.0 . . ?
C6 C11 H11B 109.0 2_656 . ?
H11A C11 H11B 107.8 . . ?
O2 C12 C17 121.8(5) . . ?
O2 C12 C13 118.7(5) . . ?
C17 C12 C13 119.5(5) . . ?
C14 C13 C12 118.8(6) . . ?
C14 C13 C11 121.4(5) . . ?
C12 C13 C11 119.8(5) . . ?
C15 C14 C13 122.9(6) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 117.1(6) . . ?
C14 C15 C18 122.1(8) . . ?
C16 C15 C18 120.7(8) . . ?
C15 C16 C17 122.4(7) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C16 119.3(5) . . ?
C12 C17 C22 122.0(5) . . ?
C16 C17 C22 118.7(6) . . ?
C19 C18 C21 101.9(14) . . ?
C19 C18 C15 115.1(10) . . ?
C21 C18 C15 109.3(9) . . ?
C19 C18 C20 120.5(12) . . ?
C21 C18 C20 102.0(12) . . ?
C15 C18 C20 106.6(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C17 114.5(5) . . ?
C24 C22 H22A 108.6 . . ?
C17 C22 H22A 108.6 . . ?
C24 C22 H22B 108.6 . . ?
C17 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
O3 C23 C28 120.9(4) . . ?
O3 C23 C24 121.5(4) . . ?
C28 C23 C24 117.5(5) . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 C22 117.6(5) . . ?
C23 C24 C22 122.5(5) . . ?
C24 C25 C26 123.5(5) . . ?
C24 C25 H25 118.2 . . ?
C26 C25 H25 118.2 . . ?
C25 C26 C27 115.3(5) . . ?
C25 C26 C29 120.8(5) . . ?
C27 C26 C29 123.9(5) . . ?
C28 C27 C26 123.6(5) . . ?
C28 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C27 C28 C23 120.1(5) . . ?
C27 C28 C33 118.2(4) . . ?
C23 C28 C33 121.6(5) . . ?
C32 C29 C31 108.2(6) . . ?
C32 C29 C26 113.0(5) . . ?
C31 C29 C26 108.9(6) . . ?
C32 C29 C30 107.8(6) . . ?
C31 C29 C30 109.1(6) . . ?
C26 C29 C30 109.8(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C28 115.9(5) . . ?
C35 C33 H33A 108.3 . . ?
C28 C33 H33A 108.3 . . ?
C35 C33 H33B 108.3 . . ?
C28 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
O4 C34 C35 121.3(5) . . ?
O4 C34 C39 119.2(5) . . ?
C35 C34 C39 119.5(5) . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 C33 119.9(6) . . ?
C34 C35 C33 120.1(4) . . ?
C35 C36 C37 121.6(7) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 117.4(6) . . ?
C38 C37 C40 120.8(6) . . ?
C36 C37 C40 121.8(8) . . ?
C37 C38 C39 123.9(6) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C34 117.6(6) . . ?
C38 C39 C44 121.0(5) . . ?
C34 C39 C44 121.4(5) . . ?
C42 C40 C41 117.4(12) . . ?
C42X C40 C37 116.9(12) . . ?
C42 C40 C37 113.2(10) . . ?
C41 C40 C37 109.0(9) . . ?
C42X C40 C43X 120.4(14) . . ?
C37 C40 C43X 111.2(10) . . ?
C42 C40 C43 107.3(12) . . ?
C41 C40 C43 105.0(12) . . ?
C37 C40 C43 103.8(8) . . ?
C42X C40 C41X 103.1(13) . . ?
C37 C40 C41X 103.1(9) . . ?
C43X C40 C41X 97.8(15) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C41X H41D 109.5 . . ?
C40 C41X H41E 109.5 . . ?
H41D C41X H41E 109.5 . . ?
C40 C41X H41F 109.5 . . ?
H41D C41X H41F 109.5 . . ?
H41E C41X H41F 109.5 . . ?
C40 C42X H42D 109.5 . . ?
C40 C42X H42E 109.5 . . ?
H42D C42X H42E 109.5 . . ?
C40 C42X H42F 109.5 . . ?
H42D C42X H42F 109.5 . . ?
H42E C42X H42F 109.5 . . ?
C40 C43X H43D 109.5 . . ?
C40 C43X H43E 109.5 . . ?
H43D C43X H43E 109.5 . . ?
C40 C43X H43F 109.5 . . ?
H43D C43X H43F 109.5 . . ?
H43E C43X H43F 109.5 . . ?
C39 C44 C2 114.8(5) . . ?
C39 C44 H44A 108.6 . . ?
C2 C44 H44A 108.6 . . ?
C39 C44 H44B 108.6 . . ?
C2 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C48 O5 C45 106.9(8) . . ?
C48 O5 Li1 139.3(9) . . ?
C45 O5 Li1 113.5(8) . . ?
C46 C45 O5 107.0(11) . . ?
C46 C45 H45A 110.3 . . ?
O5 C45 H45A 110.3 . . ?
C46 C45 H45B 110.3 . . ?
O5 C45 H45B 110.3 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 99.4(11) . . ?
C45 C46 H46A 111.9 . . ?
C47 C46 H46A 111.9 . . ?
C45 C46 H46B 111.9 . . ?
C47 C46 H46B 111.9 . . ?
H46A C46 H46B 109.6 . . ?
C48 C47 C46 101.0(9) . . ?
C48 C47 H47A 111.6 . . ?
C46 C47 H47A 111.6 . . ?
C48 C47 H47B 111.6 . . ?
C46 C47 H47B 111.6 . . ?
H47A C47 H47B 109.4 . . ?
O5 C48 C47 112.4(11) . . ?
O5 C48 H48A 109.1 . . ?
C47 C48 H48A 109.1 . . ?
O5 C48 H48B 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C52X O6 C49X 111.7(11) . . ?
C49 O6 C52 101.8(10) . . ?
C49 O6 Li2 137.9(8) . . ?
C52X O6 Li2 121.8(10) . . ?
C49X O6 Li2 116.0(10) . . ?
C52 O6 Li2 116.3(7) . . ?
C50X C49X O6 107.5(12) . . ?
C50X C49X H49C 110.2 . . ?
O6 C49X H49C 110.2 . . ?
C50X C49X H49D 110.2 . . ?
O6 C49X H49D 110.2 . . ?
H49C C49X H49D 108.5 . . ?
C49X C50X C51X 106.6(12) . . ?
C49X C50X H50C 110.4 . . ?
C51X C50X H50C 110.4 . . ?
C49X C50X H50D 110.4 . . ?
C51X C50X H50D 110.4 . . ?
H50C C50X H50D 108.6 . . ?
C52X C51X C50X 102.3(11) . . ?
C52X C51X H51C 111.3 . . ?
C50X C51X H51C 111.3 . . ?
C52X C51X H51D 111.3 . . ?
C50X C51X H51D 111.3 . . ?
H51C C51X H51D 109.2 . . ?
C51X C52X O6 111.3(13) . . ?
C51X C52X H52C 109.4 . . ?
O6 C52X H52C 109.4 . . ?
C51X C52X H52D 109.4 . . ?
O6 C52X H52D 109.4 . . ?
H52C C52X H52D 108.0 . . ?
O6 C49 C50 105.5(11) . . ?
O6 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
O6 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.8 . . ?
C49 C50 C51 100.0(12) . . ?
C49 C50 H50A 111.8 . . ?
C51 C50 H50A 111.8 . . ?
C49 C50 H50B 111.8 . . ?
C51 C50 H50B 111.8 . . ?
H50A C50 H50B 109.5 . . ?
C52 C51 C50 103.1(10) . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
C50 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
C51 C52 O6 108.0(11) . . ?
C51 C52 H52A 110.1 . . ?
O6 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
O6 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C53 O7 C56 107.0(11) . . ?
C53 O7 Li3 128.2(12) . . ?
C56 O7 Li3 117.3(12) . . ?
O7 C53 C54 107.5(11) . . ?
O7 C53 H53A 110.2 . . ?
C54 C53 H53A 110.2 . . ?
O7 C53 H53B 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 C55 104.8(11) . . ?
C53 C54 H54A 110.8 . . ?
C55 C54 H54A 110.8 . . ?
C53 C54 H54B 110.8 . . ?
C55 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
C56 C55 C54 96.8(11) . . ?
C56 C55 H55A 112.4 . . ?
C54 C55 H55A 112.4 . . ?
C56 C55 H55B 112.4 . . ?
C54 C55 H55B 112.4 . . ?
H55A C55 H55B 110.0 . . ?
C55 C56 O7 113.7(12) . . ?
C55 C56 H56A 108.8 . . ?
O7 C56 H56A 108.8 . . ?
C55 C56 H56B 108.8 . . ?
O7 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C53X O7X C56X 104.3(14) . . ?
C53X O7X Li3 130(3) . . ?
C56X O7X Li3 105(2) . . ?
O7X C53X C54X 110.2(14) . . ?
O7X C53X H53C 109.6 . . ?
C54X C53X H53C 109.6 . . ?
O7X C53X H53D 109.6 . . ?
C54X C53X H53D 109.6 . . ?
H53C C53X H53D 108.1 . . ?
C53X C54X C55X 98.6(14) . . ?
C53X C54X H54C 112.1 . . ?
C55X C54X H54C 112.1 . . ?
C53X C54X H54D 112.1 . . ?
C55X C54X H54D 112.1 . . ?
H54C C54X H54D 109.7 . . ?
C56X C55X C54X 95.7(14) . . ?
C56X C55X H55C 112.6 . . ?
C54X C55X H55C 112.6 . . ?
C56X C55X H55D 112.6 . . ?
C54X C55X H55D 112.6 . . ?
H55C C55X H55D 110.1 . . ?
C55X C56X O7X 107.4(17) . . ?
C55X C56X H56C 110.2 . . ?
O7X C56X H56C 110.2 . . ?
C55X C56X H56D 110.2 . . ?
O7X C56X H56D 110.2 . . ?
H56C C56X H56D 108.5 . . ?
C57 N1 Li1 170.9(9) . . ?
N1 C57 C58 178.4(13) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 N2 Li1 168.8(14) . . ?
N2 C59 C60 178.4(16) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59X N2X Li1 174(2) . . ?
N2X C59X C60X 178(4) . . ?
C59X C60X H60D 109.5 . . ?
C59X C60X H60E 109.5 . . ?
H60D C60X H60E 109.5 . . ?
C59X C60X H60F 109.5 . . ?
H60D C60X H60F 109.5 . . ?
H60E C60X H60F 109.5 . . ?
N3 C61 C62 174(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N4 C63 C64 176.5(16) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.906(4) . ?
Co1 O3 1.937(3) . ?
Co1 O8 2.044(4) 2_656 ?
Co1 Br1 2.4755(13) . ?
Co1 Li2 2.725(10) . ?
Co1 Li4 2.874(2) 2_656 ?
Co1 Li4 3.1468(17) . ?
Li4 O4 1.910(4) . ?
Li4 O3 1.917(4) . ?
Li4 O8 2.033(4) . ?
Li4 Br1 2.5078(18) 2_656 ?
Li4 Li3 2.655(9) . ?
Li4X O2 1.906(4) . ?
Li4X O3 1.937(3) . ?
Li4X O8 2.044(4) 2_656 ?
Li4X Br1 2.4755(13) . ?
Li4X Li2 2.725(10) . ?
Li4X Co1X 3.1468(17) . ?
Co1X O4 1.910(4) . ?
Co1X O3 1.917(4) . ?
Co1X O8 2.033(4) . ?
Co1X Br1 2.5078(18) 2_656 ?
Co1X Li3 2.655(9) . ?
Li1 O5 1.943(15) . ?
Li1 O1 1.948(12) . ?
Li1 N2 1.978(15) . ?
Li1 N1 2.085(15) . ?
Li1 N2X 2.23(2) . ?
Li1 C1 2.687(13) . ?
Li1 Li3 3.260(15) . ?
Li1 Li2 3.318(15) 2_656 ?
Li2 O2 1.876(10) . ?
Li2 O1 1.936(10) 2_656 ?
Li2 O6 1.962(10) . ?
Li2 O8 2.048(10) 2_656 ?
Li2 Li3 2.523(13) 2_656 ?
Li3 O4 1.856(10) . ?
Li3 O7 1.890(17) . ?
Li3 O1 1.968(10) . ?
Li3 O8 2.034(9) . ?
Li3 O7X 2.11(4) . ?
O1 C1 1.356(6) . ?
O2 C12 1.332(6) . ?
O3 C23 1.335(6) . ?
O4 C34 1.325(6) . ?
C1 C2 1.414(8) . ?
C1 C6 1.423(8) . ?
C2 C3 1.410(7) . ?
C2 C44 1.524(8) . ?
C3 C4 1.385(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(8) . ?
C4 C7 1.538(7) . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.538(8) 2_656 ?
C7 C8 1.518(10) . ?
C7 C9X 1.528(15) . ?
C7 C9 1.536(12) . ?
C7 C10X 1.538(14) . ?
C7 C10 1.568(10) . ?
C7 C8X 1.578(13) . ?
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 . ?
C8X H8D 0.9800 . ?
C8X H8E 0.9800 . ?
C8X H8F 0.9800 . ?
C9X H9D 0.9800 . ?
C9X H9E 0.9800 . ?
C9X H9F 0.9800 . ?
C10X H10D 0.9800 . ?
C10X H10E 0.9800 . ?
C10X H10F 0.9800 . ?
C11 C13 1.502(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.397(9) . ?
C12 C13 1.415(8) . ?
C13 C14 1.400(8) . ?
C14 C15 1.382(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(10) . ?
C15 C18 1.562(11) . ?
C16 C17 1.399(8) . ?
C16 H16 0.9500 . ?
C17 C22 1.545(8) . ?
C18 C19 1.443(18) . ?
C18 C21 1.56(2) . ?
C18 C20 1.58(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.528(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.422(7) . ?
C23 C24 1.423(7) . ?
C24 C25 1.392(8) . ?
C25 C26 1.397(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.411(7) . ?
C26 C29 1.540(8) . ?
C27 C28 1.378(8) . ?
C27 H27 0.9500 . ?
C28 C33 1.529(7) . ?
C29 C32 1.524(8) . ?
C29 C31 1.534(10) . ?
C29 C30 1.556(9) . ?
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 C35 1.519(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.419(9) . ?
C34 C39 1.421(7) . ?
C35 C36 1.392(7) . ?
C36 C37 1.416(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(11) . ?
C37 C40 1.539(10) . ?
C38 C39 1.419(8) . ?
C38 H38 0.9500 . ?
C39 C44 1.497(10) . ?
C40 C42X 1.468(19) . ?
C40 C42 1.511(14) . ?
C40 C41 1.533(13) . ?
C40 C43X 1.561(16) . ?
C40 C43 1.604(12) . ?
C40 C41X 1.654(16) . ?
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 . ?
C41X H41D 0.9800 . ?
C41X H41E 0.9800 . ?
C41X H41F 0.9800 . ?
C42X H42D 0.9800 . ?
C42X H42E 0.9800 . ?
C42X H42F 0.9800 . ?
C43X H43D 0.9800 . ?
C43X H43E 0.9800 . ?
C43X H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5 C48 1.408(11) . ?
O5 C45 1.535(13) . ?
C45 C46 1.476(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.70(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.495(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O6 C49 1.457(12) . ?
O6 C52X 1.461(14) . ?
O6 C49X 1.471(14) . ?
O6 C52 1.547(13) . ?
C49X C50X 1.466(16) . ?
C49X H49C 0.9900 . ?
C49X H49D 0.9900 . ?
C50X C51X 1.70(2) . ?
C50X H50C 0.9900 . ?
C50X H50D 0.9900 . ?
C51X C52X 1.458(16) . ?
C51X H51C 0.9900 . ?
C51X H51D 0.9900 . ?
C52X H52C 0.9900 . ?
C52X H52D 0.9900 . ?
C49 C50 1.491(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.68(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.476(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O7 C53 1.448(13) . ?
O7 C56 1.525(14) . ?
C53 C54 1.500(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.71(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.486(14) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O7X C53X 1.483(15) . ?
O7X C56X 1.515(15) . ?
C53X C54X 1.504(16) . ?
C53X H53C 0.9900 . ?
C53X H53D 0.9900 . ?
C54X C55X 1.71(2) . ?
C54X H54C 0.9900 . ?
C54X H54D 0.9900 . ?
C55X C56X 1.494(17) . ?
C55X H55C 0.9900 . ?
C55X H55D 0.9900 . ?
C56X H56C 0.9900 . ?
C56X H56D 0.9900 . ?
N1 C57 1.151(10) . ?
C57 C58 1.442(13) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
N2 C59 1.153(12) . ?
C59 C60 1.453(12) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N2X C59X 1.158(16) . ?
C59X C60X 1.456(17) . ?
C60X H60D 0.9800 . ?
C60X H60E 0.9800 . ?
C60X H60F 0.9800 . ?
N3 C61 1.095(14) . ?
C61 C62 1.394(15) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N4 C63 1.106(12) . ?
C63 C64 1.417(14) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
O1 Li2 O2 C12 -62.3(9) 2_656 . . . ?
O6 Li2 O2 C12 84.3(7) . . . . ?
O8 Li2 O2 C12 -166.0(5) 2_656 . . . ?
Li3 Li2 O2 C12 -122.5(7) 2_656 . . . ?
Li4X Li2 O2 C12 -176.3(7) . . . . ?
Co1 Li2 O2 C12 -176.3(7) . . . . ?
Li1 Li2 O2 C12 -29.7(11) 2_656 . . . ?
O1 Li2 O2 Co1 114.0(5) 2_656 . . . ?
O6 Li2 O2 Co1 -99.4(5) . . . . ?
O8 Li2 O2 Co1 10.3(3) 2_656 . . . ?
Li3 Li2 O2 Co1 53.8(5) 2_656 . . . ?
Li1 Li2 O2 Co1 146.6(7) 2_656 . . . ?
O1 Li2 O2 Li4X 114.0(5) 2_656 . . . ?
O6 Li2 O2 Li4X -99.4(5) . . . . ?
O8 Li2 O2 Li4X 10.3(3) 2_656 . . . ?
Li3 Li2 O2 Li4X 53.8(5) 2_656 . . . ?
Li1 Li2 O2 Li4X 146.6(7) 2_656 . . . ?
O7 Li3 O4 C34 91.7(10) . . . . ?
O1 Li3 O4 C34 -51.7(9) . . . . ?
O8 Li3 O4 C34 -157.0(6) . . . . ?
O7X Li3 O4 C34 90.0(14) . . . . ?
Li2 Li3 O4 C34 -112.6(7) 2_656 . . . ?
Li4 Li3 O4 C34 -166.4(7) . . . . ?
Co1X Li3 O4 C34 -166.4(7) . . . . ?
Li1 Li3 O4 C34 -12.3(11) . . . . ?
O7 Li3 O4 Li4 -102.0(8) . . . . ?
O1 Li3 O4 Li4 114.6(5) . . . . ?
O8 Li3 O4 Li4 9.4(3) . . . . ?
Li2 Li3 O4 Li4 53.8(5) 2_656 . . . ?
Li1 Li3 O4 Li4 154.1(7) . . . . ?
O1 Li3 O4 Co1X 114.6(5) . . . . ?
O8 Li3 O4 Co1X 9.4(3) . . . . ?
O7X Li3 O4 Co1X -103.6(12) . . . . ?
Li2 Li3 O4 Co1X 53.8(5) 2_656 . . . ?
Li1 Li3 O4 Co1X 154.1(7) . . . . ?
Li2 O1 C1 C2 139.1(5) 2_656 . . . ?
Li1 O1 C1 C2 -85.6(7) . . . . ?
Li3 O1 C1 C2 44.3(7) . . . . ?
Li2 O1 C1 C6 -42.8(7) 2_656 . . . ?
Li1 O1 C1 C6 92.4(7) . . . . ?
Li3 O1 C1 C6 -137.7(5) . . . . ?
Li2 O1 C1 Li1 -135.3(7) 2_656 . . . ?
Li3 O1 C1 Li1 129.9(7) . . . . ?
O1 C1 C2 C3 178.5(5) . . . . ?
C6 C1 C2 C3 0.4(8) . . . . ?
Li1 C1 C2 C3 131.6(5) . . . . ?
O1 C1 C2 C44 -1.0(8) . . . . ?
C6 C1 C2 C44 -179.1(5) . . . . ?
Li1 C1 C2 C44 -47.9(7) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C44 C2 C3 C4 178.8(5) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C2 C3 C4 C7 -177.3(6) . . . . ?
C3 C4 C5 C6 0.0(9) . . . . ?
C7 C4 C5 C6 177.9(6) . . . . ?
C4 C5 C6 C1 -0.4(9) . . . . ?
C4 C5 C6 C11 -178.7(5) . . . 2_656 ?
O1 C1 C6 C5 -177.9(5) . . . . ?
C2 C1 C6 C5 0.2(8) . . . . ?
Li1 C1 C6 C5 -129.0(5) . . . . ?
O1 C1 C6 C11 0.3(8) . . . 2_656 ?
C2 C1 C6 C11 178.4(5) . . . 2_656 ?
Li1 C1 C6 C11 49.3(7) . . . 2_656 ?
C3 C4 C7 C8 104.1(11) . . . . ?
C5 C4 C7 C8 -73.7(11) . . . . ?
C3 C4 C7 C9X -166.7(17) . . . . ?
C5 C4 C7 C9X 15.6(18) . . . . ?
C3 C4 C7 C9 -20.4(13) . . . . ?
C5 C4 C7 C9 161.8(11) . . . . ?
C3 C4 C7 C10X -36.0(16) . . . . ?
C5 C4 C7 C10X 146.3(15) . . . . ?
C3 C4 C7 C10 -135.5(12) . . . . ?
C5 C4 C7 C10 46.8(13) . . . . ?
C3 C4 C7 C8X 79.5(14) . . . . ?
C5 C4 C7 C8X -98.2(13) . . . . ?
Li2 O2 C12 C17 -166.5(5) . . . . ?
Co1 O2 C12 C17 18.3(7) . . . . ?
Li4X O2 C12 C17 18.3(7) . . . . ?
Li2 O2 C12 C13 13.1(9) . . . . ?
Co1 O2 C12 C13 -162.0(4) . . . . ?
Li4X O2 C12 C13 -162.0(4) . . . . ?
O2 C12 C13 C14 -178.8(5) . . . . ?
C17 C12 C13 C14 0.9(8) . . . . ?
O2 C12 C13 C11 0.0(8) . . . . ?
C17 C12 C13 C11 179.7(5) . . . . ?
C6 C11 C13 C14 -98.7(7) 2_656 . . . ?
C6 C11 C13 C12 82.5(6) 2_656 . . . ?
C12 C13 C14 C15 -2.0(10) . . . . ?
C11 C13 C14 C15 179.1(7) . . . . ?
C13 C14 C15 C16 1.4(11) . . . . ?
C13 C14 C15 C18 177.7(9) . . . . ?
C14 C15 C16 C17 0.3(11) . . . . ?
C18 C15 C16 C17 -176.0(9) . . . . ?
O2 C12 C17 C16 -179.6(5) . . . . ?
C13 C12 C17 C16 0.8(8) . . . . ?
O2 C12 C17 C22 2.4(8) . . . . ?
C13 C12 C17 C22 -177.3(5) . . . . ?
C15 C16 C17 C12 -1.4(10) . . . . ?
C15 C16 C17 C22 176.7(6) . . . . ?
C14 C15 C18 C19 -5.7(19) . . . . ?
C16 C15 C18 C19 170.5(14) . . . . ?
C14 C15 C18 C21 -119.7(10) . . . . ?
C16 C15 C18 C21 56.5(14) . . . . ?
C14 C15 C18 C20 130.8(11) . . . . ?
C16 C15 C18 C20 -53.1(14) . . . . ?
C12 C17 C22 C24 79.9(7) . . . . ?
C16 C17 C22 C24 -98.2(6) . . . . ?
Co1X O3 C23 C28 36.8(7) . . . . ?
Li4 O3 C23 C28 36.8(7) . . . . ?
Co1 O3 C23 C28 -152.4(4) . . . . ?
Li4X O3 C23 C28 -152.4(4) . . . . ?
Co1X O3 C23 C24 -141.9(4) . . . . ?
Li4 O3 C23 C24 -141.9(4) . . . . ?
Co1 O3 C23 C24 28.9(7) . . . . ?
Li4X O3 C23 C24 28.9(7) . . . . ?
O3 C23 C24 C25 177.6(5) . . . . ?
C28 C23 C24 C25 -1.2(8) . . . . ?
O3 C23 C24 C22 -0.8(8) . . . . ?
C28 C23 C24 C22 -179.6(5) . . . . ?
C17 C22 C24 C25 75.6(7) . . . . ?
C17 C22 C24 C23 -105.9(6) . . . . ?
C23 C24 C25 C26 0.2(9) . . . . ?
C22 C24 C25 C26 178.7(6) . . . . ?
C24 C25 C26 C27 0.8(9) . . . . ?
C24 C25 C26 C29 -176.2(6) . . . . ?
C25 C26 C27 C28 -0.9(9) . . . . ?
C29 C26 C27 C28 176.0(6) . . . . ?
C26 C27 C28 C23 -0.1(9) . . . . ?
C26 C27 C28 C33 178.7(6) . . . . ?
O3 C23 C28 C27 -177.6(5) . . . . ?
C24 C23 C28 C27 1.1(8) . . . . ?
O3 C23 C28 C33 3.6(8) . . . . ?
C24 C23 C28 C33 -177.6(5) . . . . ?
C25 C26 C29 C32 -175.4(6) . . . . ?
C27 C26 C29 C32 7.9(10) . . . . ?
C25 C26 C29 C31 64.4(7) . . . . ?
C27 C26 C29 C31 -112.4(7) . . . . ?
C25 C26 C29 C30 -55.0(8) . . . . ?
C27 C26 C29 C30 128.3(7) . . . . ?
C27 C28 C33 C35 67.7(7) . . . . ?
C23 C28 C33 C35 -113.5(6) . . . . ?
Li3 O4 C34 C35 -171.6(6) . . . . ?
Li4 O4 C34 C35 26.4(8) . . . . ?
Co1X O4 C34 C35 26.4(8) . . . . ?
Li3 O4 C34 C39 9.5(9) . . . . ?
Li4 O4 C34 C39 -152.5(4) . . . . ?
Co1X O4 C34 C39 -152.5(4) . . . . ?
O4 C34 C35 C36 -176.3(5) . . . . ?
C39 C34 C35 C36 2.6(8) . . . . ?
O4 C34 C35 C33 4.1(8) . . . . ?
C39 C34 C35 C33 -177.0(5) . . . . ?
C28 C33 C35 C36 -107.5(6) . . . . ?
C28 C33 C35 C34 72.1(7) . . . . ?
C34 C35 C36 C37 -0.2(10) . . . . ?
C33 C35 C36 C37 179.4(6) . . . . ?
C35 C36 C37 C38 -2.0(12) . . . . ?
C35 C36 C37 C40 178.1(7) . . . . ?
C36 C37 C38 C39 1.8(12) . . . . ?
C40 C37 C38 C39 -178.3(7) . . . . ?
C37 C38 C39 C34 0.5(11) . . . . ?
C37 C38 C39 C44 178.8(7) . . . . ?
O4 C34 C39 C38 176.2(5) . . . . ?
C35 C34 C39 C38 -2.7(8) . . . . ?
O4 C34 C39 C44 -2.1(8) . . . . ?
C35 C34 C39 C44 179.0(5) . . . . ?
C38 C37 C40 C42X -48.3(16) . . . . ?
C36 C37 C40 C42X 131.5(14) . . . . ?
C38 C37 C40 C42 -2.3(16) . . . . ?
C36 C37 C40 C42 177.5(13) . . . . ?
C38 C37 C40 C41 130.3(11) . . . . ?
C36 C37 C40 C41 -49.9(13) . . . . ?
C38 C37 C40 C43X 167.8(14) . . . . ?
C36 C37 C40 C43X -12.3(17) . . . . ?
C38 C37 C40 C43 -118.3(11) . . . . ?
C36 C37 C40 C43 61.6(13) . . . . ?
C38 C37 C40 C41X 63.9(15) . . . . ?
C36 C37 C40 C41X -116.2(13) . . . . ?
C38 C39 C44 C2 -92.5(7) . . . . ?
C34 C39 C44 C2 85.7(6) . . . . ?
C3 C2 C44 C39 66.3(6) . . . . ?
C1 C2 C44 C39 -114.2(6) . . . . ?
C48 O5 C45 C46 -28.7(15) . . . . ?
Li1 O5 C45 C46 156.1(11) . . . . ?
O5 C45 C46 C47 35.7(16) . . . . ?
C45 C46 C47 C48 -31.1(17) . . . . ?
C45 O5 C48 C47 5.8(15) . . . . ?
Li1 O5 C48 C47 179.0(11) . . . . ?
C46 C47 C48 O5 15.5(16) . . . . ?
C52X O6 C49X C50X 8(3) . . . . ?
Li2 O6 C49X C50X 153(2) . . . . ?
O6 C49X C50X C51X -6(4) . . . . ?
C49X C50X C51X C52X 3(4) . . . . ?
C50X C51X C52X O6 2(4) . . . . ?
C49X O6 C52X C51X -6(4) . . . . ?
Li2 O6 C52X C51X -149(2) . . . . ?
C52 O6 C49 C50 47.2(19) . . . . ?
Li2 O6 C49 C50 -157.9(13) . . . . ?
O6 C49 C50 C51 -42(2) . . . . ?
C49 C50 C51 C52 21(3) . . . . ?
C50 C51 C52 O6 6(3) . . . . ?
C49 O6 C52 C51 -32(2) . . . . ?
Li2 O6 C52 C51 166.5(16) . . . . ?
O4 Li3 O7 C53 120(2) . . . . ?
O1 Li3 O7 C53 -96(2) . . . . ?
O8 Li3 O7 C53 19(2) . . . . ?
Li2 Li3 O7 C53 -38(3) 2_656 . . . ?
Li4 Li3 O7 C53 71(2) . . . . ?
Li1 Li3 O7 C53 -100(2) . . . . ?
O4 Li3 O7 C56 -25.7(19) . . . . ?
O1 Li3 O7 C56 118.9(16) . . . . ?
O8 Li3 O7 C56 -126.4(16) . . . . ?
Li2 Li3 O7 C56 177.0(14) 2_656 . . . ?
Li4 Li3 O7 C56 -74.0(18) . . . . ?
Li1 Li3 O7 C56 114.8(17) . . . . ?
C56 O7 C53 C54 -19(3) . . . . ?
Li3 O7 C53 C54 -167.2(18) . . . . ?
O7 C53 C54 C55 31(2) . . . . ?
C53 C54 C55 C56 -30(2) . . . . ?
C54 C55 C56 O7 20(2) . . . . ?
C53 O7 C56 C55 -3(3) . . . . ?
Li3 O7 C56 C55 149.6(17) . . . . ?
C56X O7X C53X C54X -4(5) . . . . ?
Li3 O7X C53X C54X -128(3) . . . . ?
O7X C53X C54X C55X 30(4) . . . . ?
C53X C54X C55X C56X -44(3) . . . . ?
C54X C55X C56X O7X 45(3) . . . . ?
C53X O7X C56X C55X -30(4) . . . . ?
Li3 O7X C56X C55X 110(2) . . . . ?
