# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLi1
_database_code_depnum_ccdc_archive 'CCDC 2090095'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_vrf_PLAT780_CoLi1               
;
RESPONSE: We believe the structure contains a properly connected set.
It is built up of molecules and when the asymmetric unit is viewed only
whole molecules are present. (This alert is in error) 
;


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 1069 210 '10MeCN '
2 -0.500 0.500 1.000 1069 210 10MeCN
3 0.071 0.580 0.688 7 1 ' '
4 0.071 0.920 0.188 7 1 ' '
5 0.106 0.667 0.301 16 1 ' '
6 0.106 0.833 0.801 16 1 ' '
7 0.134 0.171 0.676 11 2 ' '
8 0.134 0.329 0.176 11 2 ' '
9 0.270 0.194 0.274 13 2 ' '
10 0.270 0.306 0.774 13 2 ' '
11 0.729 0.694 0.226 13 3 ' '
12 0.729 0.806 0.726 13 2 ' '
13 0.866 0.671 0.824 11 1 ' '
14 0.866 0.829 0.324 11 1 ' '
15 0.893 0.167 0.199 16 2 ' '
16 0.893 0.333 0.699 16 2 ' '
17 0.928 0.080 0.813 7 1 ' '
18 0.928 0.420 0.312 7 1 ' '
_platon_squeeze_details          ?


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;

C154 H196 Br2 Co3 Li9 N7 O16, 10(C2 H3 N), 5[CH3CN]
;
_chemical_formula_sum            'C184 H239 Br2 Co3 Li9 N22 O16'
_chemical_formula_weight         3414.079

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6753(4)
_cell_length_b                   61.6021(17)
_cell_length_c                   18.8069(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.986(2)
_cell_angle_gamma                90
_cell_volume                     19307.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26345
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.447

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             6748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71287
_exptl_absorpt_correction_T_max  1.0000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_measurement_device_type  
;
Rigaku FRE+ equipped with VHF Varimax confocal mirrors and an 
AFC10 goniometer and HG Saturn 724+ detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            79547
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.056
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             79547
_reflns_number_gt                52688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+400.6648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         79547
_refine_ls_number_parameters     2006
_refine_ls_number_restraints     3178
_refine_ls_R_factor_all          0.2373
_refine_ls_R_factor_gt           0.1766
_refine_ls_wR_factor_ref         0.4369
_refine_ls_wR_factor_gt          0.3987
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6171(12) 0.4978(3) 0.1985(11) 0.064(4) Uani 1 1 d . U . . .
C2 C 0.6509(13) 0.4972(4) 0.1312(12) 0.070(5) Uani 1 1 d . U . . .
C3 C 0.7058(13) 0.4819(4) 0.1168(13) 0.076(5) Uani 1 1 d . U . . .
H3 H 0.724800 0.481301 0.069816 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7357(14) 0.4675(4) 0.1642(12) 0.077(5) Uani 1 1 d . U . . .
C5 C 0.7057(12) 0.4689(3) 0.2325(11) 0.066(5) Uani 1 1 d . U . . .
H5 H 0.724960 0.458964 0.267772 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6496(11) 0.4840(3) 0.2510(11) 0.060(4) Uani 1 1 d . U . . .
C7 C 0.8004(15) 0.4511(4) 0.1479(14) 0.085(6) Uani 1 1 d . U . . .
C8 C 0.845(2) 0.4570(6) 0.083(2) 0.172(13) Uani 1 1 d . U . . .
H8A H 0.864226 0.471970 0.087309 0.258 Uiso 1 1 calc R U . . .
H8B H 0.890570 0.447172 0.078196 0.258 Uiso 1 1 calc R U . . .
H8C H 0.808856 0.455726 0.040860 0.258 Uiso 1 1 calc R U . . .
C9 C 0.7728(18) 0.4299(5) 0.142(2) 0.139(11) Uani 1 1 d . U . . .
H9A H 0.726222 0.429370 0.108795 0.209 Uiso 1 1 calc R U . . .
H9B H 0.815459 0.420591 0.124231 0.209 Uiso 1 1 calc R U . . .
H9C H 0.757241 0.424660 0.188788 0.209 Uiso 1 1 calc R U . . .
C10 C 0.872(2) 0.4537(7) 0.197(2) 0.181(13) Uani 1 1 d . U . . .
H10A H 0.887673 0.468944 0.198960 0.271 Uiso 1 1 calc R U . . .
H10B H 0.857717 0.448889 0.245164 0.271 Uiso 1 1 calc R U . . .
H10C H 0.915935 0.444820 0.180607 0.271 Uiso 1 1 calc R U . . .
C11 C 0.6236(12) 0.5144(3) 0.0757(11) 0.067(5) Uani 1 1 d . U . . .
H11A H 0.603514 0.507327 0.031262 0.080 Uiso 1 1 calc R U . . .
H11B H 0.580312 0.523552 0.094363 0.080 Uiso 1 1 calc R U . . .
C12 C 0.7224(11) 0.5453(3) 0.1056(10) 0.056(4) Uani 1 1 d . U . . .
C13 C 0.7923(12) 0.5571(3) 0.0935(11) 0.065(5) Uani 1 1 d . U . . .
C14 C 0.8365(13) 0.5515(4) 0.0348(11) 0.071(5) Uani 1 1 d . U . . .
H14 H 0.886074 0.558740 0.028517 0.085 Uiso 1 1 calc R U . . .
C15 C 0.8121(15) 0.5357(4) -0.0163(13) 0.088(6) Uani 1 1 d . U . . .
C16 C 0.7449(13) 0.5241(4) 0.0006(11) 0.072(5) Uani 1 1 d . U . . .
H16 H 0.728311 0.512551 -0.030155 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6983(13) 0.5282(4) 0.0616(12) 0.072(5) Uani 1 1 d . U . . .
C18 C 0.8655(17) 0.5299(5) -0.0792(15) 0.102(7) Uani 1 1 d . U . . .
C19 C 0.8971(18) 0.5511(5) -0.1085(15) 0.119(9) Uani 1 1 d . U . . .
H19A H 0.922439 0.559598 -0.069730 0.178 Uiso 1 1 calc R U . . .
H19B H 0.936709 0.548049 -0.144457 0.178 Uiso 1 1 calc R U . . .
H19C H 0.852536 0.559449 -0.130219 0.178 Uiso 1 1 calc R U . . .
C20 C 0.8284(18) 0.5162(6) -0.1270(15) 0.132(10) Uani 1 1 d . U . . .
H20A H 0.780464 0.523342 -0.147796 0.199 Uiso 1 1 calc R U . . .
H20B H 0.865234 0.512700 -0.164770 0.199 Uiso 1 1 calc R U . . .
H20C H 0.812713 0.502888 -0.102809 0.199 Uiso 1 1 calc R U . . .
C21 C 0.9392(19) 0.5192(6) -0.0468(17) 0.143(10) Uani 1 1 d . U . . .
H21A H 0.965490 0.529108 -0.012536 0.215 Uiso 1 1 calc R U . . .
H21B H 0.923833 0.505848 -0.022409 0.215 Uiso 1 1 calc R U . . .
H21C H 0.976355 0.515661 -0.084370 0.215 Uiso 1 1 calc R U . . .
C22 C 0.8212(10) 0.5743(3) 0.1419(9) 0.051(4) Uani 1 1 d . U . . .
H22A H 0.880416 0.574889 0.139887 0.061 Uiso 1 1 calc R U . . .
H22B H 0.808222 0.570031 0.190982 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7391(9) 0.6076(3) 0.1775(9) 0.041(3) Uani 1 1 d . U . . .
C24 C 0.7195(8) 0.6298(3) 0.1682(8) 0.038(3) Uani 1 1 d . U . . .
C25 C 0.7435(8) 0.6403(3) 0.1050(8) 0.042(3) Uani 1 1 d . U . . .
H25 H 0.728329 0.654949 0.097138 0.050 Uiso 1 1 calc R U . . .
C26 C 0.7873(10) 0.6301(3) 0.0554(9) 0.050(4) Uani 1 1 d . U . . .
C27 C 0.8081(10) 0.6085(3) 0.0691(9) 0.050(4) Uani 1 1 d . U . . .
H27 H 0.838261 0.601235 0.034392 0.060 Uiso 1 1 calc R U . . .
C28 C 0.7888(10) 0.5969(3) 0.1286(10) 0.056(4) Uani 1 1 d . U . . .
C29 C 0.8122(12) 0.6414(4) -0.0130(11) 0.070(5) Uani 1 1 d . U . . .
C30 C 0.788(2) 0.6623(5) -0.0167(17) 0.153(11) Uani 1 1 d . U . . .
H30A H 0.730290 0.663115 -0.007283 0.230 Uiso 1 1 calc R U . . .
H30B H 0.817959 0.670968 0.018737 0.230 Uiso 1 1 calc R U . . .
H30C H 0.796880 0.668051 -0.064377 0.230 Uiso 1 1 calc R U . . .
C31 C 0.782(2) 0.6272(6) -0.0779(15) 0.162(12) Uani 1 1 d . U . . .
H31A H 0.801419 0.612282 -0.071879 0.243 Uiso 1 1 calc R U . . .
H31B H 0.722777 0.627083 -0.080130 0.243 Uiso 1 1 calc R U . . .
H31C H 0.801480 0.633259 -0.122072 0.243 Uiso 1 1 calc R U . . .
C32 C 0.8990(16) 0.6369(6) -0.0260(17) 0.135(10) Uani 1 1 d . U . . .
H32A H 0.909134 0.621300 -0.021817 0.203 Uiso 1 1 calc R U . . .
H32B H 0.911652 0.641807 -0.073928 0.203 Uiso 1 1 calc R U . . .
H32C H 0.932731 0.644724 0.009186 0.203 Uiso 1 1 calc R U . . .
C33 C 0.6717(8) 0.6414(3) 0.2229(8) 0.036(3) Uani 1 1 d . U . . .
H33A H 0.663539 0.656690 0.207978 0.043 Uiso 1 1 calc R U . . .
H33B H 0.618301 0.634507 0.225552 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6768(8) 0.6293(2) 0.3521(8) 0.032(3) Uani 1 1 d . U . . .
C35 C 0.7216(8) 0.6271(2) 0.4165(8) 0.034(3) Uani 1 1 d . U . . .
C36 C 0.7947(8) 0.6380(3) 0.4244(8) 0.038(3) Uani 1 1 d . U . . .
H36 H 0.823294 0.636644 0.468737 0.046 Uiso 1 1 calc R U . . .
C37 C 0.8283(8) 0.6504(3) 0.3734(8) 0.038(3) Uani 1 1 d . U . . .
C38 C 0.7853(8) 0.6511(2) 0.3073(8) 0.034(3) Uani 1 1 d . U . . .
H38 H 0.807724 0.658941 0.269388 0.041 Uiso 1 1 calc R U . . .
C39 C 0.7128(8) 0.6409(2) 0.2952(8) 0.036(3) Uani 1 1 d . U . . .
C40 C 0.9050(9) 0.6625(3) 0.3877(9) 0.043(3) Uani 1 1 d . U . . .
C41 C 0.9008(8) 0.6760(3) 0.4571(9) 0.047(4) Uani 1 1 d . U . . .
H41A H 0.951477 0.683843 0.465433 0.070 Uiso 1 1 calc R U . . .
H41B H 0.856629 0.686496 0.452449 0.070 Uiso 1 1 calc R U . . .
H41C H 0.891616 0.666324 0.497274 0.070 Uiso 1 1 calc R U . . .
C42 C 0.9237(9) 0.6789(3) 0.3279(9) 0.049(4) Uani 1 1 d . U . . .
H42A H 0.974224 0.686415 0.339740 0.073 Uiso 1 1 calc R U . . .
H42B H 0.928349 0.671150 0.282757 0.073 Uiso 1 1 calc R U . . .
H42C H 0.880145 0.689589 0.323330 0.073 Uiso 1 1 calc R U . . .
C43 C 0.9749(9) 0.6466(3) 0.3946(10) 0.053(4) Uani 1 1 d . U . . .
H43A H 1.024901 0.654680 0.403918 0.080 Uiso 1 1 calc R U . . .
H43B H 0.966036 0.636613 0.434014 0.080 Uiso 1 1 calc R U . . .
H43C H 0.978818 0.638394 0.350273 0.080 Uiso 1 1 calc R U . . .
C44 C 0.6879(9) 0.6136(3) 0.4761(8) 0.042(4) Uani 1 1 d . U . . .
H44A H 0.631735 0.609695 0.462831 0.051 Uiso 1 1 calc R U . . .
H44B H 0.686827 0.622627 0.519582 0.051 Uiso 1 1 calc R U . . .
C45 C 0.7508(9) 0.5781(3) 0.4411(9) 0.046(3) Uani 1 1 d . U . . .
C46 C 0.7964(10) 0.5593(3) 0.4581(10) 0.050(4) Uani 1 1 d . U . . .
C47 C 0.8196(12) 0.5557(4) 0.5305(11) 0.072(5) Uani 1 1 d . U . . .
H47 H 0.848772 0.542963 0.542987 0.086 Uiso 1 1 calc R U . . .
C48 C 0.8015(13) 0.5700(4) 0.5820(11) 0.073(5) Uani 1 1 d . U . . .
C49 C 0.7603(11) 0.5892(3) 0.5633(10) 0.060(5) Uani 1 1 d . U . . .
H49 H 0.750607 0.599817 0.598726 0.072 Uiso 1 1 calc R U . . .
C50 C 0.7339(10) 0.5928(3) 0.4937(9) 0.046(4) Uani 1 1 d . U . . .
C51 C 0.8208(17) 0.5666(5) 0.6623(13) 0.097(6) Uani 1 1 d . U . . .
C52 C 0.878(2) 0.5831(7) 0.6910(18) 0.176(13) Uani 1 1 d . U . . .
H52A H 0.924023 0.584092 0.659997 0.264 Uiso 1 1 calc R U . . .
H52B H 0.851325 0.597253 0.692869 0.264 Uiso 1 1 calc R U . . .
H52C H 0.896785 0.578882 0.738954 0.264 Uiso 1 1 calc R U . . .
C53 C 0.752(2) 0.5642(8) 0.704(2) 0.193(14) Uani 1 1 d . U . . .
H53A H 0.716413 0.553141 0.682942 0.290 Uiso 1 1 calc R U . . .
H53B H 0.768784 0.559681 0.752582 0.290 Uiso 1 1 calc R U . . .
H53C H 0.723323 0.578053 0.706498 0.290 Uiso 1 1 calc R U . . .
C54 C 0.871(2) 0.5455(6) 0.6717(18) 0.171(12) Uani 1 1 d . U . . .
H54A H 0.919129 0.546523 0.643509 0.256 Uiso 1 1 calc R U . . .
H54B H 0.886621 0.543632 0.722017 0.256 Uiso 1 1 calc R U . . .
H54C H 0.838640 0.533058 0.655477 0.256 Uiso 1 1 calc R U . . .
C55 C 0.8257(9) 0.5443(3) 0.4020(10) 0.053(4) Uani 1 1 d . U . . .
H55A H 0.885132 0.544250 0.404719 0.063 Uiso 1 1 calc R U . . .
H55B H 0.808821 0.550174 0.354866 0.063 Uiso 1 1 calc R U . . .
C56 C 0.7230(10) 0.5152(3) 0.3707(10) 0.053(4) Uani 1 1 d . U . . .
C57 C 0.7005(10) 0.4932(3) 0.3746(10) 0.053(4) Uani 1 1 d . U . . .
C58 C 0.7463(12) 0.4781(4) 0.4103(12) 0.071(5) Uani 1 1 d . U . . .
H58 H 0.728541 0.463413 0.411859 0.086 Uiso 1 1 calc R U . . .
C59 C 0.8160(14) 0.4836(4) 0.4433(13) 0.081(6) Uani 1 1 d . U . . .
C60 C 0.8414(13) 0.5053(4) 0.4415(13) 0.081(6) Uani 1 1 d . U . . .
H60 H 0.890747 0.509210 0.464782 0.097 Uiso 1 1 calc R U . . .
C61 C 0.7965(10) 0.5209(3) 0.4068(10) 0.054(4) Uani 1 1 d . U . . .
C62 C 0.8673(19) 0.4659(5) 0.4821(18) 0.122(8) Uani 1 1 d . U . . .
C63 C 0.877(2) 0.4462(6) 0.430(2) 0.162(12) Uani 1 1 d . U . . .
H63A H 0.823562 0.441776 0.410965 0.243 Uiso 1 1 calc R U . . .
H63B H 0.910334 0.450421 0.390680 0.243 Uiso 1 1 calc R U . . .
H63C H 0.901624 0.433969 0.455813 0.243 Uiso 1 1 calc R U . . .
C64 C 0.813(2) 0.4534(5) 0.5322(18) 0.141(10) Uani 1 1 d . U . . .
H64A H 0.761860 0.450088 0.507230 0.212 Uiso 1 1 calc R U . . .
H64B H 0.839403 0.439855 0.546974 0.212 Uiso 1 1 calc R U . . .
H64C H 0.803007 0.462286 0.574182 0.212 Uiso 1 1 calc R U . . .
C65 C 0.939(2) 0.4717(6) 0.507(2) 0.174(13) Uani 1 1 d . U . . .
H65A H 0.967489 0.479559 0.470630 0.261 Uiso 1 1 calc R U . . .
H65B H 0.933119 0.481190 0.548849 0.261 Uiso 1 1 calc R U . . .
H65C H 0.969515 0.458759 0.521642 0.261 Uiso 1 1 calc R U . . .
C66 C 0.6261(11) 0.4856(3) 0.3281(10) 0.059(4) Uani 1 1 d . U . . .
H66A H 0.607585 0.471259 0.344785 0.071 Uiso 1 1 calc R U . . .
H66B H 0.581646 0.496097 0.332428 0.071 Uiso 1 1 calc R U . . .
C71 C 0.1751(7) 0.7449(2) 0.3458(7) 0.028(3) Uani 1 1 d . U . . .
C72 C 0.2077(7) 0.7653(3) 0.3370(7) 0.029(3) Uani 1 1 d . U . . .
C73 C 0.1775(7) 0.7832(3) 0.3685(7) 0.032(3) Uani 1 1 d . U . . .
H73 H 0.199941 0.797019 0.358797 0.039 Uiso 1 1 calc R U . . .
C74 C 0.1123(8) 0.7816(3) 0.4162(7) 0.031(3) Uani 1 1 d . U . . .
C75 C 0.0838(7) 0.7612(2) 0.4264(6) 0.024(3) Uani 1 1 d . U . . .
H75 H 0.040919 0.759600 0.457902 0.028 Uiso 1 1 calc R U . . .
C76 C 0.1115(7) 0.7428(2) 0.3950(7) 0.027(3) Uani 1 1 d . U . . .
C77 C 0.0812(8) 0.8019(3) 0.4499(8) 0.039(3) Uani 1 1 d . U . . .
C78 C 0.1506(12) 0.8144(4) 0.4902(11) 0.070(6) Uani 1 1 d . U . . .
H78A H 0.175915 0.804907 0.526157 0.104 Uiso 1 1 calc R U . . .
H78B H 0.190595 0.818936 0.456182 0.104 Uiso 1 1 calc R U . . .
H78C H 0.128749 0.827270 0.513377 0.104 Uiso 1 1 calc R U . . .
C79 C 0.0442(12) 0.8167(3) 0.3960(10) 0.068(5) Uani 1 1 d . U . . .
H79A H 0.024425 0.829720 0.419549 0.102 Uiso 1 1 calc R U . . .
H79B H 0.084231 0.820780 0.361597 0.102 Uiso 1 1 calc R U . . .
H79C H -0.000721 0.809265 0.371288 0.102 Uiso 1 1 calc R U . . .
C80 C 0.0216(12) 0.7968(3) 0.5088(11) 0.073(6) Uani 1 1 d . U . . .
H80A H 0.047186 0.787011 0.543931 0.110 Uiso 1 1 calc R U . . .
H80B H 0.006194 0.810286 0.532214 0.110 Uiso 1 1 calc R U . . .
H80C H -0.026244 0.789779 0.487595 0.110 Uiso 1 1 calc R U . . .
C81 C 0.2837(7) 0.7675(3) 0.2928(7) 0.029(3) Uani 1 1 d . U . . .
H81A H 0.294498 0.753486 0.268934 0.034 Uiso 1 1 calc R U . . .
H81B H 0.274749 0.778643 0.255557 0.034 Uiso 1 1 calc R U . . .
C82 C 0.3957(7) 0.7591(2) 0.3815(7) 0.025(3) Uani 1 1 d . U . . .
C83 C 0.4586(7) 0.7660(2) 0.4265(7) 0.024(3) Uani 1 1 d . U . . .
C84 C 0.4798(8) 0.7880(2) 0.4279(8) 0.034(3) Uani 1 1 d . U . . .
H84 H 0.521384 0.792667 0.460202 0.040 Uiso 1 1 calc R U . . .
C85 C 0.4435(9) 0.8027(3) 0.3853(9) 0.040(3) Uani 1 1 d . U . . .
C86 C 0.3808(7) 0.7958(2) 0.3424(7) 0.030(3) Uani 1 1 d . U . . .
H86 H 0.352735 0.806083 0.313136 0.036 Uiso 1 1 calc R U . . .
C87 C 0.3565(7) 0.7738(2) 0.3404(7) 0.026(3) Uani 1 1 d . U . . .
C88 C 0.4656(10) 0.8267(3) 0.3885(10) 0.051(4) Uani 1 1 d . U . . .
C89 C 0.5480(11) 0.8307(3) 0.4219(12) 0.071(6) Uani 1 1 d . U . . .
H89A H 0.588130 0.822740 0.395279 0.106 Uiso 1 1 calc R U . . .
H89B H 0.560085 0.846240 0.420836 0.106 Uiso 1 1 calc R U . . .
H89C H 0.549345 0.825615 0.471359 0.106 Uiso 1 1 calc R U . . .
C90 C 0.4707(11) 0.8360(3) 0.3104(11) 0.063(5) Uani 1 1 d . U . . .
H90A H 0.510201 0.827669 0.284327 0.094 Uiso 1 1 calc R U . . .
H90B H 0.418076 0.834875 0.285911 0.094 Uiso 1 1 calc R U . . .
H90C H 0.487163 0.851289 0.312574 0.094 Uiso 1 1 calc R U . . .
C91 C 0.4055(11) 0.8391(3) 0.4306(9) 0.053(4) Uani 1 1 d . U . . .
H91A H 0.351483 0.836752 0.409737 0.080 Uiso 1 1 calc R U . . .
H91B H 0.407525 0.833999 0.479967 0.080 Uiso 1 1 calc R U . . .
H91C H 0.418266 0.854625 0.429444 0.080 Uiso 1 1 calc R U . . .
C92 C 0.5016(7) 0.7496(2) 0.4765(7) 0.025(3) Uani 1 1 d . U . . .
H92A H 0.521363 0.757421 0.519644 0.030 Uiso 1 1 calc R U . . .
H92B H 0.461902 0.738734 0.491630 0.030 Uiso 1 1 calc R U . . .
C93 C 0.5705(7) 0.7147(2) 0.4391(6) 0.023(2) Uani 1 1 d . U . . .
C94 C 0.6425(7) 0.7039(2) 0.4204(6) 0.022(2) Uani 1 1 d . U . . .
C95 C 0.7051(7) 0.7163(2) 0.4010(7) 0.027(3) Uani 1 1 d . U . . .
H95 H 0.751467 0.708892 0.385837 0.033 Uiso 1 1 calc R U . . .
C96 C 0.7083(7) 0.7389(2) 0.4011(7) 0.027(3) Uani 1 1 d . U . . .
C97 C 0.6396(7) 0.7491(2) 0.4229(7) 0.028(3) Uani 1 1 d . U . . .
H97 H 0.638013 0.764518 0.423265 0.034 Uiso 1 1 calc R U . . .
C98 C 0.5723(8) 0.7376(2) 0.4446(7) 0.029(3) Uani 1 1 d . U . . .
C99 C 0.7803(8) 0.7518(3) 0.3717(8) 0.038(3) Uani 1 1 d . U . . .
C100 C 0.7931(10) 0.7447(3) 0.2945(9) 0.056(5) Uani 1 1 d . U . . .
H10F H 0.798925 0.728867 0.292791 0.084 Uiso 1 1 calc R U . . .
H10D H 0.746793 0.749094 0.264412 0.084 Uiso 1 1 calc R U . . .
H10E H 0.841741 0.751541 0.277218 0.084 Uiso 1 1 calc R U . . .
C101 C 0.8552(8) 0.7450(3) 0.4173(10) 0.053(5) Uani 1 1 d . U . . .
H10J H 0.861582 0.729199 0.415028 0.080 Uiso 1 1 calc R U . . .
H10K H 0.902897 0.752046 0.398974 0.080 Uiso 1 1 calc R U . . .
H10I H 0.848371 0.749405 0.466807 0.080 Uiso 1 1 calc R U . . .
C102 C 0.7713(8) 0.7757(3) 0.3756(9) 0.046(4) Uani 1 1 d . U . . .
H10M H 0.763247 0.779966 0.425021 0.068 Uiso 1 1 calc R U . . .
H10P H 0.819903 0.782643 0.358619 0.068 Uiso 1 1 calc R U . . .
H10L H 0.724956 0.780196 0.345813 0.068 Uiso 1 1 calc R U . . .
C103 C 0.6419(8) 0.6799(2) 0.4165(7) 0.029(3) Uani 1 1 d . U . . .
H10H H 0.696002 0.675024 0.403588 0.034 Uiso 1 1 calc R U . . .
H10G H 0.603938 0.675539 0.377515 0.034 Uiso 1 1 calc R U . . .
C104 C 0.5486(7) 0.6557(2) 0.4853(7) 0.029(3) Uani 1 1 d . U . . .
C105 C 0.5232(7) 0.6466(2) 0.5495(7) 0.032(3) Uani 1 1 d . U . . .
C106 C 0.5751(8) 0.6486(2) 0.6088(8) 0.032(3) Uani 1 1 d . U . . .
H106 H 0.559169 0.642258 0.652072 0.039 Uiso 1 1 calc R U . . .
C107 C 0.6464(8) 0.6590(3) 0.6092(8) 0.036(3) Uani 1 1 d . U . . .
C108 C 0.6660(8) 0.6697(3) 0.5471(8) 0.035(3) Uani 1 1 d . U . . .
H108 H 0.712876 0.678498 0.547491 0.041 Uiso 1 1 calc R U . . .
C109 C 0.6192(7) 0.6681(2) 0.4837(7) 0.028(3) Uani 1 1 d . U . . .
C110 C 0.7038(8) 0.6603(3) 0.6764(9) 0.042(3) Uani 1 1 d . U . . .
C111 C 0.7899(9) 0.6551(3) 0.6529(10) 0.059(5) Uani 1 1 d . U . . .
H11C H 0.791185 0.640492 0.632526 0.088 Uiso 1 1 calc R U . . .
H11D H 0.805627 0.665710 0.617034 0.088 Uiso 1 1 calc R U . . .
H11E H 0.827283 0.655924 0.694153 0.088 Uiso 1 1 calc R U . . .
C112 C 0.6838(10) 0.6425(3) 0.7284(10) 0.061(5) Uani 1 1 d . U . . .
H11F H 0.686535 0.628348 0.704573 0.091 Uiso 1 1 calc R U . . .
H11G H 0.722347 0.642786 0.768898 0.091 Uiso 1 1 calc R U . . .
H11H H 0.629489 0.644731 0.745317 0.091 Uiso 1 1 calc R U . . .
C113 C 0.7013(12) 0.6825(3) 0.7074(10) 0.069(5) Uani 1 1 d . U . . .
H11I H 0.714851 0.693168 0.671092 0.103 Uiso 1 1 calc R U . . .
H11J H 0.647355 0.685453 0.724016 0.103 Uiso 1 1 calc R U . . .
H11K H 0.740213 0.683508 0.747597 0.103 Uiso 1 1 calc R U . . .
C114 C 0.4437(7) 0.6351(2) 0.5529(8) 0.028(3) Uani 1 1 d . U . . .
H11L H 0.421572 0.633117 0.503784 0.034 Uiso 1 1 calc R U . . .
H11M H 0.452828 0.620509 0.573617 0.034 Uiso 1 1 calc R U . . .
C115 C 0.3599(7) 0.6683(2) 0.5787(7) 0.024(2) Uani 1 1 d . U . . .
C116 C 0.3041(6) 0.6789(2) 0.6206(7) 0.022(2) Uani 1 1 d . U . . .
C117 C 0.2704(8) 0.6678(2) 0.6768(7) 0.029(3) Uani 1 1 d . U . . .
H117 H 0.235081 0.675424 0.706558 0.035 Uiso 1 1 calc R U . . .
C118 C 0.2865(8) 0.6461(3) 0.6912(7) 0.034(3) Uani 1 1 d . U . . .
C119 C 0.3452(8) 0.6362(2) 0.6522(7) 0.031(3) Uani 1 1 d . U . . .
H119 H 0.360770 0.621816 0.664200 0.038 Uiso 1 1 calc R U . . .
C120 C 0.3830(7) 0.6466(2) 0.5952(7) 0.029(3) Uani 1 1 d . U . . .
C121 C 0.2432(9) 0.6332(3) 0.7497(9) 0.048(4) Uani 1 1 d . U . . .
C122 C 0.3035(10) 0.6205(3) 0.7976(9) 0.053(4) Uani 1 1 d . U . . .
H12A H 0.339861 0.630709 0.822382 0.079 Uiso 1 1 calc R U . . .
H12B H 0.274374 0.612082 0.832646 0.079 Uiso 1 1 calc R U . . .
H12C H 0.334618 0.610636 0.768402 0.079 Uiso 1 1 calc R U . . .
C123 C 0.1877(10) 0.6170(3) 0.7120(10) 0.065(5) Uani 1 1 d . U . . .
H12D H 0.219171 0.607425 0.682207 0.097 Uiso 1 1 calc R U . . .
H12E H 0.160112 0.608380 0.747416 0.097 Uiso 1 1 calc R U . . .
H12F H 0.148057 0.624870 0.682168 0.097 Uiso 1 1 calc R U . . .
C124 C 0.1936(12) 0.6480(3) 0.7958(9) 0.065(5) Uani 1 1 d . U . . .
H12G H 0.229041 0.658506 0.820372 0.098 Uiso 1 1 calc R U . . .
H12H H 0.153922 0.655788 0.765808 0.098 Uiso 1 1 calc R U . . .
H12I H 0.165977 0.639297 0.831056 0.098 Uiso 1 1 calc R U . . .
C125 C 0.2841(7) 0.7025(2) 0.6095(7) 0.024(3) Uani 1 1 d . U . . .
H12J H 0.320645 0.708550 0.574127 0.029 Uiso 1 1 calc R U . . .
H12K H 0.294788 0.710313 0.654866 0.029 Uiso 1 1 calc R U . . .
C126 C 0.1788(8) 0.7098(2) 0.5119(7) 0.026(3) Uani 1 1 d . U . . .
C127 C 0.1006(7) 0.7156(2) 0.4894(7) 0.025(3) Uani 1 1 d . U . . .
C128 C 0.0422(8) 0.7173(2) 0.5413(7) 0.029(3) Uani 1 1 d . U . . .
H128 H -0.011113 0.720905 0.526262 0.035 Uiso 1 1 calc R U . . .
C129 C 0.0582(7) 0.7139(2) 0.6131(7) 0.025(3) Uani 1 1 d . U . . .
C130 C 0.1386(7) 0.7099(2) 0.6355(7) 0.030(3) Uani 1 1 d . U . . .
H130 H 0.152913 0.708967 0.684768 0.036 Uiso 1 1 calc R U . . .
C131 C 0.1974(7) 0.7073(2) 0.5841(7) 0.026(3) Uani 1 1 d . U . . .
C132 C -0.0061(8) 0.7141(3) 0.6682(8) 0.038(3) Uani 1 1 d . U . . .
C133 C -0.0143(9) 0.6913(3) 0.7002(9) 0.051(4) Uani 1 1 d . U . . .
H13A H -0.055929 0.691511 0.735705 0.076 Uiso 1 1 calc R U . . .
H13B H -0.029232 0.681007 0.662381 0.076 Uiso 1 1 calc R U . . .
H13C H 0.036957 0.686982 0.722875 0.076 Uiso 1 1 calc R U . . .
C134 C 0.0147(9) 0.7302(3) 0.7291(9) 0.046(4) Uani 1 1 d . U . . .
H13D H -0.027924 0.729909 0.763690 0.069 Uiso 1 1 calc R U . . .
H13E H 0.065655 0.725925 0.752628 0.069 Uiso 1 1 calc R U . . .
H13F H 0.019503 0.744841 0.709626 0.069 Uiso 1 1 calc R U . . .
C135 C -0.0879(8) 0.7203(3) 0.6363(8) 0.048(4) Uani 1 1 d . U . . .
H13G H -0.127507 0.720234 0.673573 0.072 Uiso 1 1 calc R U . . .
H13H H -0.085107 0.734881 0.615483 0.072 Uiso 1 1 calc R U . . .
H13I H -0.103899 0.709863 0.599137 0.072 Uiso 1 1 calc R U . . .
C136 C 0.0805(7) 0.7203(2) 0.4136(6) 0.024(3) Uani 1 1 d . U . . .
H13J H 0.021622 0.719682 0.405078 0.029 Uiso 1 1 calc R U . . .
H13K H 0.105341 0.709245 0.383042 0.029 Uiso 1 1 calc R U . . .
C151 C 0.5337(12) 0.6094(4) 0.1026(11) 0.065(5) Uani 1 1 d . U . . .
C152 C 0.5052(16) 0.6287(4) 0.0752(12) 0.100(8) Uani 1 1 d . U . . .
H15A H 0.503323 0.639548 0.113370 0.151 Uiso 1 1 calc R U . . .
H15B H 0.451060 0.626585 0.054377 0.151 Uiso 1 1 calc R U . . .
H15C H 0.540784 0.633867 0.038411 0.151 Uiso 1 1 calc R U . . .
C153 C 0.9630(12) 0.5832(4) 0.3083(12) 0.071(6) Uani 1 1 d . U . . .
C154 C 1.0439(14) 0.5735(5) 0.2948(17) 0.123(10) Uani 1 1 d . U . . .
H15D H 1.038027 0.562146 0.258595 0.184 Uiso 1 1 calc R U . . .
H15E H 1.066477 0.567263 0.338994 0.184 Uiso 1 1 calc R U . . .
H15F H 1.079761 0.584880 0.277983 0.184 Uiso 1 1 calc R U . . .
C155 C 0.5215(8) 0.7195(3) 0.6871(8) 0.040(4) Uani 1 1 d . U . . .
C156 C 0.5437(9) 0.7301(4) 0.7557(10) 0.062(5) Uani 1 1 d . U . . .
H15G H 0.526609 0.721035 0.795117 0.093 Uiso 1 1 calc R U . . .
H15H H 0.517127 0.744309 0.757971 0.093 Uiso 1 1 calc R U . . .
H15I H 0.601981 0.732153 0.759306 0.093 Uiso 1 1 calc R U . . .
C157 C 0.2433(13) 0.6386(4) 0.3801(13) 0.080(6) Uani 1 1 d . U . . .
C158 C 0.2287(14) 0.6228(5) 0.3242(14) 0.100(8) Uani 1 1 d . U . . .
H15J H 0.188547 0.628440 0.289723 0.151 Uiso 1 1 calc R U . . .
H15K H 0.208780 0.609286 0.344965 0.151 Uiso 1 1 calc R U . . .
H15L H 0.278737 0.619832 0.300161 0.151 Uiso 1 1 calc R U . . .
C159 C 0.2379(13) 0.6700(4) 0.1780(12) 0.074(6) Uani 1 1 d . U . . .
C160 C 0.2570(15) 0.6515(4) 0.1337(13) 0.102(8) Uani 1 1 d . U . . .
H16A H 0.217165 0.640004 0.139954 0.152 Uiso 1 1 calc R U . . .
H16B H 0.310454 0.645997 0.147483 0.152 Uiso 1 1 calc R U . . .
H16C H 0.256236 0.655968 0.083640 0.152 Uiso 1 1 calc R U . . .
C161 C -0.0130(9) 0.7076(3) 0.1869(8) 0.041(4) Uani 1 1 d . U . . .
C162 C -0.0968(10) 0.7059(4) 0.1598(10) 0.074(6) Uani 1 1 d . U . . .
H16D H -0.133127 0.707551 0.199336 0.112 Uiso 1 1 calc R U . . .
H16E H -0.105366 0.691735 0.137326 0.112 Uiso 1 1 calc R U . . .
H16F H -0.107673 0.717422 0.124708 0.112 Uiso 1 1 calc R U . . .
C163 C -0.2809(9) 0.7416(4) 0.0895(9) 0.053(4) Uani 1 1 d . U . . .
C164 C -0.2938(8) 0.7643(3) 0.0908(8) 0.048(4) Uani 1 1 d . U . . .
C165 C 0.2434(9) 0.7653(3) 0.5913(9) 0.041(4) Uani 1 1 d . U . . .
C166 C 0.2792(9) 0.7588(3) 0.5255(8) 0.042(4) Uani 1 1 d . U . . .
H16J H 0.304564 0.771476 0.503983 0.063 Uiso 1 1 calc R U . . .
H16K H 0.237452 0.753112 0.492665 0.063 Uiso 1 1 calc R U . . .
H16L H 0.319655 0.747615 0.535324 0.063 Uiso 1 1 calc R U . . .
C167 C 0.579(3) 0.5958(8) 0.926(2) 0.174(14) Uani 1 1 d . U . . .
C168 C 0.660(2) 0.5802(6) 0.9577(19) 0.157(13) Uani 1 1 d . U . . .
H16M H 0.673494 0.584293 1.006936 0.235 Uiso 1 1 calc R U . . .
H16N H 0.705885 0.582549 0.928030 0.235 Uiso 1 1 calc R U . . .
H16P H 0.644536 0.564777 0.956088 0.235 Uiso 1 1 calc R U . . .
C169 C 0.9973(17) 0.6129(5) 0.8272(16) 0.101(8) Uani 1 1 d . U . . .
C170 C 0.9635(17) 0.6288(5) 0.7821(15) 0.116(9) Uani 1 1 d . U . . .
H17A H 0.986665 0.643022 0.794613 0.175 Uiso 1 1 calc R U . . .
H17B H 0.905331 0.629279 0.787636 0.175 Uiso 1 1 calc R U . . .
H17C H 0.975001 0.625392 0.732617 0.175 Uiso 1 1 calc R U . . .
C171 C 1.0412(14) 0.6448(4) 0.5823(13) 0.080(6) Uani 1 1 d . U . . .
C172 C 1.1120(11) 0.6557(3) 0.5499(11) 0.066(5) Uani 1 1 d . U . . .
H17D H 1.130827 0.646878 0.510561 0.100 Uiso 1 1 calc R U . . .
H17E H 1.155304 0.657327 0.586140 0.100 Uiso 1 1 calc R U . . .
H17F H 1.095994 0.670087 0.532051 0.100 Uiso 1 1 calc R U . . .
C173 C 1.3148(15) 0.5856(5) 0.5807(15) 0.090(7) Uani 1 1 d . U . . .
C174 C 1.2758(14) 0.5991(4) 0.5206(12) 0.085(7) Uani 1 1 d . U . . .
H17G H 1.231802 0.590822 0.497792 0.128 Uiso 1 1 calc R U . . .
H17H H 1.315830 0.602535 0.485388 0.128 Uiso 1 1 calc R U . . .
H17I H 1.254622 0.612618 0.540148 0.128 Uiso 1 1 calc R U . . .
C175 C 1.0325(17) 0.5988(5) 0.4656(16) 0.104(8) Uani 1 1 d . U . . .
C176 C 0.9561(12) 0.5951(4) 0.5029(15) 0.093(7) Uani 1 1 d . U . . .
H17J H 0.953835 0.580034 0.519170 0.139 Uiso 1 1 calc R U . . .
H17K H 0.910396 0.598041 0.470083 0.139 Uiso 1 1 calc R U . . .
H17L H 0.953784 0.604887 0.543940 0.139 Uiso 1 1 calc R U . . .
C177 C 0.0126(17) 0.6397(5) 0.1557(15) 0.102(8) Uani 1 1 d . U . . .
C178 C -0.0474(13) 0.6282(4) 0.1834(12) 0.091(7) Uani 1 1 d . U . . .
H17M H -0.098872 0.633012 0.162195 0.137 Uiso 1 1 calc R U . . .
H17N H -0.047219 0.630362 0.234990 0.137 Uiso 1 1 calc R U . . .
H17P H -0.039871 0.612705 0.173139 0.137 Uiso 1 1 calc R U . . .
C179 C 0.761(3) 0.3884(7) -0.008(2) 0.148(12) Uani 1 1 d . U . . .
C180 C 0.849(2) 0.3861(7) 0.002(2) 0.178(15) Uani 1 1 d . U . . .
H18A H 0.875859 0.394860 -0.033666 0.268 Uiso 1 1 calc R U . . .
H18B H 0.863903 0.370782 -0.003892 0.268 Uiso 1 1 calc R U . . .
H18C H 0.865721 0.390974 0.049677 0.268 Uiso 1 1 calc R U . . .
C181 C 0.610(2) 0.4376(7) 0.787(2) 0.139(12) Uani 1 1 d . U . . .
C182 C 0.6449(18) 0.4138(5) 0.8085(17) 0.125(10) Uani 1 1 d . U . . .
H18D H 0.616091 0.402646 0.780451 0.188 Uiso 1 1 calc R U . . .
H18E H 0.637751 0.411121 0.859230 0.188 Uiso 1 1 calc R U . . .
H18F H 0.702149 0.413176 0.798446 0.188 Uiso 1 1 calc R U . . .
C183 C 0.9294(19) 0.5204(5) 0.2282(18) 0.119(9) Uani 1 1 d . U . . .
C184 C 0.8446(14) 0.5159(4) 0.2241(13) 0.082(6) Uani 1 1 d . U . . .
C191 C 0.4232(11) 0.7161(4) 0.2104(10) 0.066(5) Uani 1 1 d . U . . .
H19D H 0.374775 0.707665 0.221494 0.079 Uiso 1 1 calc R U . . .
H19E H 0.407664 0.731552 0.204496 0.079 Uiso 1 1 calc R U . . .
C192 C 0.4560(14) 0.7084(5) 0.1483(11) 0.089(6) Uani 1 1 d . U . . .
H19F H 0.453819 0.719832 0.111345 0.106 Uiso 1 1 calc R U . . .
H19G H 0.424886 0.695736 0.130353 0.106 Uiso 1 1 calc R U . . .
C193 C 0.5400(13) 0.7020(4) 0.1638(11) 0.083(6) Uani 1 1 d . U . . .
H19H H 0.577242 0.711611 0.138633 0.099 Uiso 1 1 calc R U . . .
H19I H 0.549294 0.686823 0.148921 0.099 Uiso 1 1 calc R U . . .
C194 C 0.5516(11) 0.7043(4) 0.2423(10) 0.064(5) Uani 1 1 d . U . . .
H19J H 0.560045 0.689882 0.264429 0.077 Uiso 1 1 calc R U . . .
H19K H 0.599434 0.713379 0.253568 0.077 Uiso 1 1 calc R U . . .
C201 C 0.5335(19) 0.5511(6) 0.4990(19) 0.147(10) Uani 1 1 d D U . . .
C202 C 0.542(3) 0.5683(7) 0.561(2) 0.199(15) Uani 1 1 d D U . . .
H20D H 0.519239 0.562347 0.604505 0.298 Uiso 1 1 calc R U . . .
H20E H 0.599385 0.571477 0.570874 0.298 Uiso 1 1 calc R U . . .
H20F H 0.514172 0.581668 0.547644 0.298 Uiso 1 1 calc R U . . .
C203 C 0.4469(19) 0.5400(6) 0.489(2) 0.166(13) Uani 1 1 d D U . . .
H20G H 0.430163 0.534267 0.534610 0.249 Uiso 1 1 calc R U . . .
H20H H 0.407964 0.550896 0.471581 0.249 Uiso 1 1 calc R U . . .
H20I H 0.449675 0.528193 0.454302 0.249 Uiso 1 1 calc R U . . .
C204 C 0.600(3) 0.5328(8) 0.513(3) 0.236(17) Uani 1 1 d D U . . .
H20J H 0.585938 0.524267 0.554951 0.354 Uiso 1 1 calc R U . . .
H20K H 0.601653 0.523268 0.471552 0.354 Uiso 1 1 calc R U . . .
H20L H 0.652249 0.539644 0.521618 0.354 Uiso 1 1 calc R U . . .
Li1 Li 0.6416(17) 0.5773(5) 0.1911(16) 0.052(6) Uani 1 1 d . . . . .
Li2 Li 0.6376(15) 0.5930(4) 0.3093(15) 0.043(5) Uani 1 1 d . . . . .
Li3 Li 0.7845(16) 0.5965(5) 0.3119(16) 0.054(6) Uani 1 1 d . . . . .
Li4 Li 0.644(2) 0.5560(5) 0.3726(19) 0.064(7) Uani 1 1 d . . . . .
Li5 Li 0.2955(15) 0.6800(4) 0.4557(12) 0.038(5) Uani 1 1 d . . . . .
Li6 Li 0.4401(14) 0.6782(4) 0.4272(13) 0.035(5) Uani 1 1 d . . . . .
Li7 Li 0.4836(14) 0.6943(4) 0.5433(12) 0.038(5) Uani 1 1 d . . . . .
Li8 Li 0.4454(13) 0.7138(4) 0.3663(12) 0.030(4) Uani 1 1 d . . . . .
Li9 Li 0.1722(14) 0.7135(4) 0.2270(11) 0.035(5) Uani 1 1 d . . . . .
N1 N 0.5574(9) 0.5932(3) 0.1273(9) 0.063(4) Uani 1 1 d . . . . .
N2 N 0.9025(9) 0.5907(3) 0.3149(9) 0.064(4) Uani 1 1 d . . . . .
N3 N 0.5059(7) 0.7111(2) 0.6334(7) 0.047(3) Uani 1 1 d . . . . .
N4 N 0.2518(9) 0.6522(3) 0.4227(9) 0.063(4) Uani 1 1 d . . . . .
N5 N 0.2209(11) 0.6842(3) 0.2127(10) 0.082(6) Uani 1 1 d . . . . .
N6 N 0.0507(7) 0.7096(2) 0.2092(6) 0.043(3) Uani 1 1 d . . . . .
N7 N -0.2662(13) 0.7230(4) 0.0886(10) 0.094(6) Uani 1 1 d . . . . .
N8 N 0.2161(8) 0.7709(3) 0.6405(7) 0.055(4) Uani 1 1 d . . . . .
N9 N 0.500(2) 0.6009(7) 0.888(3) 0.25(2) Uani 1 1 d . . . . .
N10 N 1.0276(15) 0.6008(5) 0.8687(15) 0.134(9) Uani 1 1 d . . . . .
N11 N 0.9871(12) 0.6357(4) 0.6067(11) 0.108(8) Uani 1 1 d . . . . .
N12 N 1.3438(13) 0.5759(3) 0.6285(14) 0.106(7) Uani 1 1 d . . . . .
N13 N 1.0974(14) 0.6041(5) 0.4454(17) 0.149(12) Uani 1 1 d . . . . .
N14 N 0.056(3) 0.6507(8) 0.124(3) 0.29(3) Uani 1 1 d . . . . .
N15 N 0.689(2) 0.3957(7) -0.0279(18) 0.203(17) Uani 1 1 d . . . . .
N16 N 0.5864(17) 0.4558(6) 0.769(2) 0.202(17) Uani 1 1 d . . . . .
N17 N 0.995(2) 0.5242(9) 0.228(3) 0.27(3) Uani 1 1 d . . . . .
O1 O 0.5615(8) 0.5132(2) 0.2158(7) 0.070(4) Uani 1 1 d . . . . .
O2 O 0.6776(7) 0.55016(19) 0.1642(7) 0.057(3) Uani 1 1 d . . . . .
O3 O 0.7129(6) 0.59645(18) 0.2339(6) 0.043(2) Uani 1 1 d . . . . .
O4 O 0.6062(5) 0.61965(16) 0.3413(5) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.7224(6) 0.58051(17) 0.3746(5) 0.040(2) Uani 1 1 d . . . . .
O6 O 0.6808(6) 0.53058(19) 0.3369(6) 0.051(3) Uani 1 1 d . . . . .
O7 O 0.2029(5) 0.72685(16) 0.3118(4) 0.030(2) Uani 1 1 d . . . . .
O8 O 0.3780(5) 0.73773(15) 0.3797(5) 0.026(2) Uani 1 1 d . . . . .
O9 O 0.5044(5) 0.70367(15) 0.4510(5) 0.027(2) Uani 1 1 d . . . . .
O10 O 0.5023(5) 0.65319(16) 0.4244(5) 0.032(2) Uani 1 1 d . . . . .
O11 O 0.3895(5) 0.67834(16) 0.5218(5) 0.029(2) Uani 1 1 d . . . . .
O12 O 0.2372(5) 0.70610(16) 0.4652(4) 0.026(2) Uani 1 1 d . . . . .
O13 O 0.5905(6) 0.56492(18) 0.2787(6) 0.048(3) Uani 1 1 d . . . . .
O14 O 0.3540(5) 0.69224(14) 0.3722(5) 0.026(2) Uani 1 1 d . . . . .
O15 O 0.5643(10) 0.5595(3) 0.4445(11) 0.119(6) Uani 1 1 d . . . . .
O16 O 0.4846(6) 0.7139(2) 0.2685(6) 0.062(4) Uani 1 1 d . . . . .
Co1 Co 0.63429(15) 0.53594(4) 0.24428(15) 0.0572(7) Uani 1 1 d . . . . .
Co2 Co 0.28364(10) 0.71905(3) 0.38363(10) 0.0263(4) Uani 1 1 d . . . . .
Co3 Co 0.50121(11) 0.63064(4) 0.35618(11) 0.0369(5) Uani 1 1 d . . . . .
Br1 Br 0.43037(10) 0.64848(3) 0.25687(10) 0.0530(5) Uani 1 1 d . . . . .
Br2 Br 0.43181(11) 0.59650(3) 0.37911(12) 0.0655(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.38(2) . ?
C1 C6 1.40(3) . ?
C1 C2 1.40(3) . ?
C1 Co1 2.52(2) . ?
C2 C3 1.35(3) . ?
C2 C11 1.55(3) . ?
C3 C4 1.34(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C4 C7 1.52(3) . ?
C5 C6 1.37(3) . ?
C5 H5 0.9500 . ?
C6 C66 1.52(3) . ?
C7 C9 1.39(3) . ?
C7 C10 1.49(4) . ?
C7 C8 1.50(4) . ?
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 C17 1.54(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.39(2) . ?
C12 C17 1.39(3) . ?
C12 C13 1.40(3) . ?
C13 C14 1.39(3) . ?
C13 C22 1.46(3) . ?
C14 C15 1.42(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.38(3) . ?
C15 C18 1.55(3) . ?
C16 C17 1.43(3) . ?
C16 H16 0.9500 . ?
C18 C20 1.36(4) . ?
C18 C21 1.50(4) . ?
C18 C19 1.52(4) . ?
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 C28 1.51(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O3 1.350(18) . ?
C23 C24 1.42(2) . ?
C23 C28 1.42(2) . ?
C23 Li1 2.49(3) . ?
C23 Li3 2.70(3) . ?
C24 C25 1.42(2) . ?
C24 C33 1.50(2) . ?
C25 C26 1.36(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.39(2) . ?
C26 C29 1.53(3) . ?
C27 C28 1.38(2) . ?
C27 H27 0.9500 . ?
C29 C30 1.35(3) . ?
C29 C32 1.50(3) . ?
C29 C31 1.57(4) . ?
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 C39 1.50(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O4 1.329(15) . ?
C34 C35 1.407(19) . ?
C34 C39 1.44(2) . ?
C34 Li2 2.46(3) . ?
C35 C36 1.394(19) . ?
C35 C44 1.52(2) . ?
C36 C37 1.36(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.41(2) . ?
C37 C40 1.50(2) . ?
C38 C39 1.372(19) . ?
C38 H38 0.9500 . ?
C40 C43 1.52(2) . ?
C40 C41 1.55(2) . ?
C40 C42 1.55(2) . ?
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 C50 1.52(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O5 1.330(18) . ?
C45 C50 1.38(2) . ?
C45 C46 1.42(2) . ?
C45 Li4 2.56(4) . ?
C45 Li3 2.76(3) . ?
C46 C47 1.42(3) . ?
C46 C55 1.50(2) . ?
C47 C48 1.35(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.41(3) . ?
C48 C51 1.55(3) . ?
C49 C50 1.39(2) . ?
C49 H49 0.9500 . ?
C51 C53 1.42(4) . ?
C51 C52 1.48(4) . ?
C51 C54 1.55(4) . ?
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 C61 1.52(2) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O6 1.33(2) . ?
C56 C57 1.41(2) . ?
C56 C61 1.42(2) . ?
C57 C58 1.37(3) . ?
C57 C66 1.56(3) . ?
C58 C59 1.34(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.40(3) . ?
C59 C62 1.55(3) . ?
C60 C61 1.37(3) . ?
C60 H60 0.9500 . ?
C62 C65 1.32(4) . ?
C62 C64 1.54(4) . ?
C62 C63 1.58(4) . ?
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 . ?
C71 O7 1.371(17) . ?
C71 C72 1.38(2) . ?
C71 C76 1.436(19) . ?
C71 Co2 2.495(13) . ?
C72 C73 1.36(2) . ?
C72 C81 1.546(18) . ?
C73 C74 1.437(19) . ?
C73 H73 0.9500 . ?
C74 C75 1.36(2) . ?
C74 C77 1.50(2) . ?
C75 C76 1.366(19) . ?
C75 H75 0.9500 . ?
C76 C136 1.53(2) . ?
C77 C79 1.48(2) . ?
C77 C80 1.55(2) . ?
C77 C78 1.56(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C87 1.533(18) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C87 1.345(18) . ?
C82 O8 1.350(16) . ?
C82 C83 1.390(17) . ?
C83 C84 1.40(2) . ?
C83 C92 1.539(18) . ?
C84 C85 1.34(2) . ?
C84 H84 0.9500 . ?
C85 C86 1.37(2) . ?
C85 C88 1.53(2) . ?
C86 C87 1.42(2) . ?
C86 H86 0.9500 . ?
C88 C91 1.51(2) . ?
C88 C89 1.51(2) . ?
C88 C90 1.58(3) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C98 1.532(19) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 O9 1.321(14) . ?
C93 C98 1.414(19) . ?
C93 C94 1.428(18) . ?
C93 Li8 2.46(2) . ?
C93 Li7 2.78(3) . ?
C94 C95 1.356(18) . ?
C94 C103 1.477(19) . ?
C95 C96 1.393(19) . ?
C95 H95 0.9500 . ?
C96 C97 1.381(19) . ?
C96 C99 1.558(19) . ?
C97 C98 1.401(19) . ?
C97 H97 0.9500 . ?
C99 C102 1.48(2) . ?
C99 C100 1.54(2) . ?
C99 C101 1.55(2) . ?
C100 H10F 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10I 0.9800 . ?
C102 H10M 0.9800 . ?
C102 H10P 0.9800 . ?
C102 H10L 0.9800 . ?
C103 C109 1.517(19) . ?
C103 H10H 0.9900 . ?
C103 H10G 0.9900 . ?
C104 O10 1.367(15) . ?
C104 C109 1.408(18) . ?
C104 C105 1.409(19) . ?
C104 Li6 2.50(3) . ?
C105 C106 1.393(18) . ?
C105 C114 1.506(18) . ?
C106 C107 1.35(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.39(2) . ?
C107 C110 1.56(2) . ?
C108 C109 1.405(19) . ?
C108 H108 0.9500 . ?
C110 C113 1.49(2) . ?
C110 C112 1.51(2) . ?
C110 C111 1.55(2) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C114 C120 1.490(19) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C115 O11 1.345(16) . ?
C115 C116 1.403(18) . ?
C115 C120 1.420(19) . ?
C115 Li5 2.62(3) . ?
C115 Li7 2.71(3) . ?
C116 C117 1.394(19) . ?
C116 C125 1.504(19) . ?
C117 C118 1.39(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.38(2) . ?
C118 C121 1.55(2) . ?
C119 C120 1.415(19) . ?
C119 H119 0.9500 . ?
C121 C123 1.52(2) . ?
C121 C124 1.52(3) . ?
C121 C122 1.54(2) . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C125 C131 1.534(16) . ?
C125 H12J 0.9900 . ?
C125 H12K 0.9900 . ?
C126 O12 1.351(15) . ?
C126 C131 1.392(17) . ?
C126 C127 1.403(17) . ?
C127 C128 1.407(18) . ?
C127 C136 1.482(17) . ?
C128 C129 1.383(18) . ?
C128 H128 0.9500 . ?
C129 C130 1.412(17) . ?
C129 C132 1.516(19) . ?
C130 C131 1.409(18) . ?
C130 H130 0.9500 . ?
C132 C135 1.521(19) . ?
C132 C133 1.53(2) . ?
C132 C134 1.54(2) . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 H13J 0.9900 . ?
C136 H13K 0.9900 . ?
C151 N1 1.17(2) . ?
C151 C152 1.38(3) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C153 N2 1.12(2) . ?
C153 C154 1.50(3) . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C155 N3 1.155(19) . ?
C155 C156 1.48(2) . ?
C156 H15G 0.9800 . ?
C156 H15H 0.9800 . ?
C156 H15I 0.9800 . ?
C157 N4 1.16(2) . ?
C157 C158 1.45(3) . ?
C158 H15J 0.9800 . ?
C158 H15K 0.9800 . ?
C158 H15L 0.9800 . ?
C159 N5 1.13(2) . ?
C159 C160 1.46(3) . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 N6 1.135(18) . ?
C161 C162 1.47(2) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C163 N7 1.17(3) . ?
C163 C164 1.42(3) . ?
C165 N8 1.102(19) . ?
C165 C166 1.45(2) . ?
C166 H16J 0.9800 . ?
C166 H16K 0.9800 . ?
C166 H16L 0.9800 . ?
C167 N9 1.50(5) . ?
C167 C168 1.74(5) . ?
C168 H16M 0.9800 . ?
C168 H16N 0.9800 . ?
C168 H16P 0.9800 . ?
C169 N10 1.18(3) . ?
C169 C170 1.40(4) . ?
C170 H17A 0.9800 . ?
C170 H17B 0.9800 . ?
C170 H17C 0.9800 . ?
C171 N11 1.17(3) . ?
C171 C172 1.51(3) . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 N12 1.17(3) . ?
C173 C174 1.53(3) . ?
C174 H17G 0.9800 . ?
C174 H17H 0.9800 . ?
C174 H17I 0.9800 . ?
C175 N13 1.20(3) . ?
C175 C176 1.49(3) . ?
C176 H17J 0.9800 . ?
C176 H17K 0.9800 . ?
C176 H17L 0.9800 . ?
C177 N14 1.18(4) . ?
C177 C178 1.35(3) . ?
C178 H17M 0.9800 . ?
C178 H17N 0.9800 . ?
C178 H17P 0.9800 . ?
C179 N15 1.31(4) . ?
C179 C180 1.49(5) . ?
C180 H18A 0.9800 . ?
C180 H18B 0.9800 . ?
C180 H18C 0.9800 . ?
C181 N16 1.23(4) . ?
C181 C182 1.63(5) . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 N17 1.12(4) . ?
C183 C184 1.44(4) . ?
C191 C192 1.39(3) . ?
C191 O16 1.48(2) . ?
C191 H19D 0.9900 . ?
C191 H19E 0.9900 . ?
C192 C193 1.47(3) . ?
C192 H19F 0.9900 . ?
C192 H19G 0.9900 . ?
C193 C194 1.49(3) . ?
C193 H19H 0.9900 . ?
C193 H19I 0.9900 . ?
C194 O16 1.37(2) . ?
C194 H19J 0.9900 . ?
C194 H19K 0.9900 . ?
C201 O15 1.27(3) . ?
C201 C202 1.58(3) . ?
C201 C204 1.59(3) . ?
C201 C203 1.60(3) . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?
C203 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C204 H20K 0.9800 . ?
C204 H20L 0.9800 . ?
Li1 O3 1.84(3) . ?
Li1 O2 1.85(3) . ?
Li1 O13 2.03(3) . ?
Li1 N1 2.06(3) . ?
Li1 Li2 2.43(4) . ?
Li1 Co1 2.74(3) . ?
Li1 Li3 3.45(4) . ?
Li2 O4 1.83(3) . ?
Li2 O3 1.94(3) . ?
Li2 O13 1.98(3) . ?
Li2 O5 1.99(3) . ?
Li2 Li3 2.46(4) . ?
Li2 Li4 2.57(4) . ?
Li3 O3 1.86(3) . ?
Li3 O5 1.88(3) . ?
Li3 N2 2.00(3) . ?
Li4 O6 1.82(4) . ?
Li4 O15 1.94(4) . ?
Li4 O5 2.00(3) . ?
Li4 O13 2.02(3) . ?
Li4 Co1 2.71(4) . ?
Li5 O12 1.89(3) . ?
Li5 N4 1.96(3) . ?
Li5 O11 1.97(3) . ?
Li5 O14 2.02(3) . ?
Li5 Li6 2.49(3) . ?
Li5 Co2 2.76(3) . ?
Li6 O10 1.86(3) . ?
Li6 O14 1.94(2) . ?
Li6 O9 1.94(3) . ?
Li6 O11 1.99(3) . ?
Li6 Li8 2.48(3) . ?
Li6 Li7 2.48(3) . ?
Li7 O9 1.87(3) . ?
Li7 O11 1.88(3) . ?
Li7 N3 2.01(3) . ?
Li8 O8 1.88(2) . ?
Li8 O9 1.94(2) . ?
Li8 O16 1.97(3) . ?
Li8 O14 2.03(2) . ?
Li8 Co2 2.75(2) . ?
Li9 O7 1.85(2) . ?
Li9 N5 2.00(3) . ?
Li9 N8 2.04(3) 4_575 ?
Li9 N6 2.06(3) . ?
O1 Co1 1.916(14) . ?
O2 Co1 1.906(12) . ?
O4 Co3 1.907(9) . ?
O6 Co1 1.910(12) . ?
O7 Co2 1.935(8) . ?
O8 Co2 1.953(9) . ?
O10 Co3 1.891(10) . ?
O12 Co2 1.917(9) . ?
O13 Co1 2.043(12) . ?
O14 Co2 2.042(9) . ?
Co3 Br1 2.437(3) . ?
Co3 Br2 2.446(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 120.1(19) . . ?
O1 C1 C2 121.6(19) . . ?
C6 C1 C2 118(2) . . ?
O1 C1 Co1 48.9(9) . . ?
C6 C1 Co1 106.7(14) . . ?
C2 C1 Co1 106.7(14) . . ?
C3 C2 C1 120(2) . . ?
C3 C2 C11 122(2) . . ?
C1 C2 C11 118.4(19) . . ?
C4 C3 C2 125(2) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C3 C4 C5 116(2) . . ?
C3 C4 C7 124(2) . . ?
C5 C4 C7 120(2) . . ?
C6 C5 C4 123(2) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 119(2) . . ?
C5 C6 C66 119.1(19) . . ?
C1 C6 C66 122.0(18) . . ?
C9 C7 C10 114(3) . . ?
C9 C7 C8 110(3) . . ?
C10 C7 C8 94(3) . . ?
C9 C7 C4 114(2) . . ?
C10 C7 C4 111(2) . . ?
C8 C7 C4 112(2) . . ?
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 . . ?
C17 C11 C2 105.9(17) . . ?
C17 C11 H11A 110.5 . . ?
C2 C11 H11A 110.5 . . ?
C17 C11 H11B 110.5 . . ?
C2 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
O2 C12 C17 119.1(17) . . ?
O2 C12 C13 119.3(17) . . ?
C17 C12 C13 121.6(19) . . ?
C14 C13 C12 117.7(19) . . ?
C14 C13 C22 120.0(18) . . ?
C12 C13 C22 122.3(17) . . ?
C13 C14 C15 124(2) . . ?
C13 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C16 C15 C14 115(2) . . ?
C16 C15 C18 124(2) . . ?
C14 C15 C18 121(2) . . ?
C15 C16 C17 124(2) . . ?
C15 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
C12 C17 C16 117(2) . . ?
C12 C17 C11 122.3(19) . . ?
C16 C17 C11 120.2(19) . . ?
C20 C18 C21 110(3) . . ?
C20 C18 C19 116(3) . . ?
C21 C18 C19 104(3) . . ?
C20 C18 C15 113(2) . . ?
C21 C18 C15 106(2) . . ?
C19 C18 C15 107(2) . . ?
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 . . ?
C13 C22 C28 116.9(16) . . ?
C13 C22 H22A 108.1 . . ?
C28 C22 H22A 108.1 . . ?
C13 C22 H22B 108.1 . . ?
C28 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
O3 C23 C24 120.5(14) . . ?
O3 C23 C28 119.0(15) . . ?
C24 C23 C28 120.4(15) . . ?
O3 C23 Li1 46.3(10) . . ?
C24 C23 Li1 125.9(12) . . ?
C28 C23 Li1 96.7(14) . . ?
O3 C23 Li3 39.0(9) . . ?
C24 C23 Li3 114.5(13) . . ?
C28 C23 Li3 109.7(13) . . ?
Li1 C23 Li3 83.0(11) . . ?
C23 C24 C25 118.0(15) . . ?
C23 C24 C33 120.1(14) . . ?
C25 C24 C33 121.9(14) . . ?
C26 C25 C24 122.6(16) . . ?
C26 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C25 C26 C27 116.7(16) . . ?
C25 C26 C29 122.2(18) . . ?
C27 C26 C29 121.1(17) . . ?
C28 C27 C26 125.6(17) . . ?
C28 C27 H27 117.2 . . ?
C26 C27 H27 117.2 . . ?
C27 C28 C23 116.2(17) . . ?
C27 C28 C22 121.5(16) . . ?
C23 C28 C22 122.3(16) . . ?
C30 C29 C32 117(2) . . ?
C30 C29 C26 113(2) . . ?
C32 C29 C26 110.1(19) . . ?
C30 C29 C31 114(3) . . ?
C32 C29 C31 93(2) . . ?
C26 C29 C31 108(2) . . ?
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 . . ?
C39 C33 C24 112.0(12) . . ?
C39 C33 H33A 109.2 . . ?
C24 C33 H33A 109.2 . . ?
C39 C33 H33B 109.2 . . ?
C24 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
O4 C34 C35 122.0(13) . . ?
O4 C34 C39 120.1(12) . . ?
C35 C34 C39 117.7(12) . . ?
O4 C34 Li2 47.0(9) . . ?
C35 C34 Li2 108.7(12) . . ?
C39 C34 Li2 108.9(12) . . ?
C36 C35 C34 118.8(13) . . ?
C36 C35 C44 121.9(13) . . ?
C34 C35 C44 119.2(13) . . ?
C37 C36 C35 125.0(14) . . ?
C37 C36 H36 117.5 . . ?
C35 C36 H36 117.5 . . ?
C36 C37 C38 115.4(13) . . ?
C36 C37 C40 121.6(13) . . ?
C38 C37 C40 123.1(14) . . ?
C39 C38 C37 123.3(14) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C34 119.5(13) . . ?
C38 C39 C33 120.9(13) . . ?
C34 C39 C33 119.6(12) . . ?
C37 C40 C43 109.9(13) . . ?
C37 C40 C41 110.8(13) . . ?
C43 C40 C41 109.3(13) . . ?
C37 C40 C42 112.7(12) . . ?
C43 C40 C42 107.9(14) . . ?
C41 C40 C42 106.1(14) . . ?
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 . . ?
C35 C44 C50 115.1(13) . . ?
C35 C44 H44A 108.5 . . ?
C50 C44 H44A 108.5 . . ?
C35 C44 H44B 108.5 . . ?
C50 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
O5 C45 C50 121.7(15) . . ?
O5 C45 C46 118.5(16) . . ?
C50 C45 C46 119.8(16) . . ?
O5 C45 Li4 50.7(10) . . ?
C50 C45 Li4 123.7(14) . . ?
C46 C45 Li4 92.4(13) . . ?
O5 C45 Li3 37.1(9) . . ?
C50 C45 Li3 114.4(13) . . ?
C46 C45 Li3 114.3(13) . . ?
Li4 C45 Li3 86.3(11) . . ?
C45 C46 C47 118.0(18) . . ?
C45 C46 C55 122.0(16) . . ?
C47 C46 C55 119.7(16) . . ?
C48 C47 C46 121.8(19) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 119.2(19) . . ?
C47 C48 C51 125(2) . . ?
C49 C48 C51 116(2) . . ?
C50 C49 C48 120(2) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C45 C50 C49 120.4(16) . . ?
C45 C50 C44 120.8(15) . . ?
C49 C50 C44 118.7(16) . . ?
C53 C51 C52 113(3) . . ?
C53 C51 C48 114(3) . . ?
C52 C51 C48 112(2) . . ?
C53 C51 C54 107(3) . . ?
C52 C51 C54 101(3) . . ?
C48 C51 C54 108(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C46 C55 C61 115.4(15) . . ?
C46 C55 H55A 108.4 . . ?
C61 C55 H55A 108.4 . . ?
C46 C55 H55B 108.4 . . ?
C61 C55 H55B 108.4 . . ?
H55A C55 H55B 107.5 . . ?
O6 C56 C57 124.9(16) . . ?
O6 C56 C61 119.0(17) . . ?
C57 C56 C61 116.0(16) . . ?
C58 C57 C56 122.5(18) . . ?
C58 C57 C66 119.3(18) . . ?
C56 C57 C66 117.8(16) . . ?
C59 C58 C57 121(2) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 119(2) . . ?
C58 C59 C62 120(2) . . ?
C60 C59 C62 121(2) . . ?
C61 C60 C59 121(2) . . ?
C61 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
C60 C61 C56 119.9(19) . . ?
C60 C61 C55 121.4(17) . . ?
C56 C61 C55 118.5(15) . . ?
C65 C62 C64 117(3) . . ?
C65 C62 C59 117(3) . . ?
C64 C62 C59 108(2) . . ?
C65 C62 C63 109(3) . . ?
C64 C62 C63 94(3) . . ?
C59 C62 C63 108(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C6 C66 C57 109.1(14) . . ?
C6 C66 H66A 109.9 . . ?
C57 C66 H66A 109.9 . . ?
C6 C66 H66B 109.9 . . ?
C57 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
O7 C71 C72 122.7(12) . . ?
O7 C71 C76 119.9(13) . . ?
C72 C71 C76 117.4(13) . . ?
O7 C71 Co2 50.4(5) . . ?
C72 C71 Co2 109.3(8) . . ?
C76 C71 Co2 107.7(9) . . ?
C73 C72 C71 122.3(14) . . ?
C73 C72 C81 119.2(14) . . ?
C71 C72 C81 118.5(13) . . ?
C72 C73 C74 121.2(15) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C75 C74 C73 115.1(14) . . ?
C75 C74 C77 125.6(13) . . ?
C73 C74 C77 119.3(14) . . ?
C74 C75 C76 125.6(13) . . ?
C74 C75 H75 117.2 . . ?
C76 C75 H75 117.2 . . ?
C75 C76 C71 118.2(14) . . ?
C75 C76 C136 122.2(12) . . ?
C71 C76 C136 119.5(12) . . ?
C79 C77 C74 111.3(14) . . ?
C79 C77 C80 110.7(14) . . ?
C74 C77 C80 111.9(14) . . ?
C79 C77 C78 108.2(16) . . ?
C74 C77 C78 110.7(13) . . ?
C80 C77 C78 103.7(15) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C87 C81 C72 110.8(11) . . ?
C87 C81 H81A 109.5 . . ?
C72 C81 H81A 109.5 . . ?
C87 C81 H81B 109.5 . . ?
C72 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C87 C82 O8 122.6(12) . . ?
C87 C82 C83 119.2(13) . . ?
O8 C82 C83 118.2(12) . . ?
C82 C83 C84 119.4(13) . . ?
C82 C83 C92 119.9(12) . . ?
C84 C83 C92 120.7(11) . . ?
C85 C84 C83 122.2(13) . . ?
C85 C84 H84 118.9 . . ?
C83 C84 H84 118.9 . . ?
C84 C85 C86 117.8(15) . . ?
C84 C85 C88 121.9(14) . . ?
C86 C85 C88 120.1(14) . . ?
C85 C86 C87 121.6(13) . . ?
C85 C86 H86 119.2 . . ?
C87 C86 H86 119.2 . . ?
C82 C87 C86 119.7(12) . . ?
C82 C87 C81 121.6(13) . . ?
C86 C87 C81 118.6(12) . . ?
C91 C88 C89 108.2(16) . . ?
C91 C88 C85 110.4(14) . . ?
C89 C88 C85 112.8(15) . . ?
C91 C88 C90 111.3(15) . . ?
C89 C88 C90 104.5(16) . . ?
C85 C88 C90 109.6(14) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C98 C92 C83 115.2(11) . . ?
C98 C92 H92A 108.5 . . ?
C83 C92 H92A 108.5 . . ?
C98 C92 H92B 108.5 . . ?
C83 C92 H92B 108.5 . . ?
H92A C92 H92B 107.5 . . ?
O9 C93 C98 121.1(11) . . ?
O9 C93 C94 121.1(12) . . ?
C98 C93 C94 117.8(11) . . ?
O9 C93 Li8 52.0(8) . . ?
C98 C93 Li8 94.6(9) . . ?
C94 C93 Li8 123.8(10) . . ?
O9 C93 Li7 35.8(7) . . ?
C98 C93 Li7 114.2(10) . . ?
C94 C93 Li7 115.3(10) . . ?
Li8 C93 Li7 85.9(8) . . ?
C95 C94 C93 117.8(12) . . ?
C95 C94 C103 123.7(12) . . ?
C93 C94 C103 118.3(11) . . ?
C94 C95 C96 126.4(12) . . ?
C94 C95 H95 116.8 . . ?
C96 C95 H95 116.8 . . ?
C97 C96 C95 115.0(12) . . ?
C97 C96 C99 122.0(13) . . ?
C95 C96 C99 122.7(12) . . ?
C96 C97 C98 122.5(14) . . ?
C96 C97 H97 118.7 . . ?
C98 C97 H97 118.7 . . ?
C97 C98 C93 119.9(12) . . ?
C97 C98 C92 120.3(13) . . ?
C93 C98 C92 119.7(11) . . ?
C102 C99 C100 110.4(14) . . ?
C102 C99 C101 108.9(13) . . ?
C100 C99 C101 108.0(14) . . ?
C102 C99 C96 114.2(13) . . ?
C100 C99 C96 108.8(12) . . ?
C101 C99 C96 106.3(12) . . ?
C99 C100 H10F 109.5 . . ?
C99 C100 H10D 109.5 . . ?
H10F C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10F C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C101 H10J 109.5 . . ?
C99 C101 H10K 109.5 . . ?
H10J C101 H10K 109.5 . . ?
C99 C101 H10I 109.5 . . ?
H10J C101 H10I 109.5 . . ?
H10K C101 H10I 109.5 . . ?
C99 C102 H10M 109.5 . . ?
C99 C102 H10P 109.5 . . ?
H10M C102 H10P 109.5 . . ?
C99 C102 H10L 109.5 . . ?
H10M C102 H10L 109.5 . . ?
H10P C102 H10L 109.5 . . ?
C94 C103 C109 116.0(12) . . ?
C94 C103 H10H 108.3 . . ?
C109 C103 H10H 108.3 . . ?
C94 C103 H10G 108.3 . . ?
C109 C103 H10G 108.3 . . ?
H10H C103 H10G 107.4 . . ?
O10 C104 C109 119.4(12) . . ?
O10 C104 C105 119.8(11) . . ?
C109 C104 C105 120.8(12) . . ?
O10 C104 Li6 46.9(8) . . ?
C109 C104 Li6 106.3(11) . . ?
C105 C104 Li6 111.2(10) . . ?
C106 C105 C104 117.0(12) . . ?
C106 C105 C114 122.2(13) . . ?
C104 C105 C114 120.9(12) . . ?
C107 C106 C105 124.8(14) . . ?
C107 C106 H106 117.6 . . ?
C105 C106 H106 117.6 . . ?
C106 C107 C108 116.9(13) . . ?
C106 C107 C110 122.9(14) . . ?
C108 C107 C110 120.1(13) . . ?
C107 C108 C109 122.7(13) . . ?
C107 C108 H108 118.7 . . ?
C109 C108 H108 118.7 . . ?
C108 C109 C104 117.4(13) . . ?
C108 C109 C103 121.7(12) . . ?
C104 C109 C103 120.9(12) . . ?
C113 C110 C112 113.8(16) . . ?
C113 C110 C111 109.8(15) . . ?
C112 C110 C111 105.3(14) . . ?
C113 C110 C107 109.8(13) . . ?
C112 C110 C107 110.1(13) . . ?
C111 C110 C107 107.8(13) . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C112 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C110 C113 H11I 109.5 . . ?
C110 C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
C110 C113 H11K 109.5 . . ?
H11I C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C120 C114 C105 114.5(12) . . ?
C120 C114 H11L 108.6 . . ?
C105 C114 H11L 108.6 . . ?
C120 C114 H11M 108.6 . . ?
C105 C114 H11M 108.6 . . ?
H11L C114 H11M 107.6 . . ?
O11 C115 C116 119.9(12) . . ?
O11 C115 C120 120.3(12) . . ?
C116 C115 C120 119.8(12) . . ?
O11 C115 Li5 47.2(8) . . ?
C116 C115 Li5 96.1(9) . . ?
C120 C115 Li5 123.6(11) . . ?
O11 C115 Li7 39.7(7) . . ?
C116 C115 Li7 112.7(11) . . ?
C120 C115 Li7 113.9(10) . . ?
Li5 C115 Li7 85.0(9) . . ?
C117 C116 C115 119.2(13) . . ?
C117 C116 C125 119.1(12) . . ?
C115 C116 C125 121.5(12) . . ?
C118 C117 C116 122.7(13) . . ?
C118 C117 H117 118.6 . . ?
C116 C117 H117 118.6 . . ?
C119 C118 C117 117.0(13) . . ?
C119 C118 C121 120.3(14) . . ?
C117 C118 C121 122.6(13) . . ?
C118 C119 C120 123.0(14) . . ?
C118 C119 H119 118.5 . . ?
C120 C119 H119 118.5 . . ?
C119 C120 C115 117.8(12) . . ?
C119 C120 C114 121.3(13) . . ?
C115 C120 C114 120.9(12) . . ?
C123 C121 C124 109.0(15) . . ?
C123 C121 C122 108.4(15) . . ?
C124 C121 C122 109.0(15) . . ?
C123 C121 C118 107.2(14) . . ?
C124 C121 C118 111.8(15) . . ?
C122 C121 C118 111.4(12) . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
H12A C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C121 C124 H12G 109.5 . . ?
C121 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C121 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C116 C125 C131 115.4(11) . . ?
C116 C125 H12J 108.4 . . ?
C131 C125 H12J 108.4 . . ?
C116 C125 H12K 108.4 . . ?
C131 C125 H12K 108.4 . . ?
H12J C125 H12K 107.5 . . ?
O12 C126 C131 118.3(11) . . ?
O12 C126 C127 122.0(11) . . ?
C131 C126 C127 119.6(12) . . ?
C126 C127 C128 118.0(12) . . ?
C126 C127 C136 121.1(11) . . ?
C128 C127 C136 120.9(11) . . ?
C129 C128 C127 123.4(12) . . ?
C129 C128 H128 118.3 . . ?
C127 C128 H128 118.3 . . ?
C128 C129 C130 117.8(12) . . ?
C128 C129 C132 123.2(12) . . ?
C130 C129 C132 119.0(12) . . ?
C131 C130 C129 119.4(12) . . ?
C131 C130 H130 120.3 . . ?
C129 C130 H130 120.3 . . ?
C126 C131 C130 121.4(12) . . ?
C126 C131 C125 120.0(11) . . ?
C130 C131 C125 118.6(11) . . ?
C129 C132 C135 112.3(13) . . ?
C129 C132 C133 109.6(12) . . ?
C135 C132 C133 107.1(13) . . ?
C129 C132 C134 111.4(12) . . ?
C135 C132 C134 107.8(13) . . ?
C133 C132 C134 108.4(14) . . ?
C132 C133 H13A 109.5 . . ?
C132 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C132 C134 H13D 109.5 . . ?
C132 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C132 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C132 C135 H13G 109.5 . . ?
C132 C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
C132 C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C127 C136 C76 109.3(10) . . ?
C127 C136 H13J 109.8 . . ?
C76 C136 H13J 109.8 . . ?
C127 C136 H13K 109.8 . . ?
C76 C136 H13K 109.8 . . ?
H13J C136 H13K 108.3 . . ?
N1 C151 C152 178(3) . . ?
C151 C152 H15A 109.5 . . ?
C151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
C151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
N2 C153 C154 176(3) . . ?
C153 C154 H15D 109.5 . . ?
C153 C154 H15E 109.5 . . ?
H15D C154 H15E 109.5 . . ?
C153 C154 H15F 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
N3 C155 C156 178.6(17) . . ?
C155 C156 H15G 109.5 . . ?
C155 C156 H15H 109.5 . . ?
H15G C156 H15H 109.5 . . ?
C155 C156 H15I 109.5 . . ?
H15G C156 H15I 109.5 . . ?
H15H C156 H15I 109.5 . . ?
N4 C157 C158 176(3) . . ?
C157 C158 H15J 109.5 . . ?
C157 C158 H15K 109.5 . . ?
H15J C158 H15K 109.5 . . ?
C157 C158 H15L 109.5 . . ?
H15J C158 H15L 109.5 . . ?
H15K C158 H15L 109.5 . . ?
N5 C159 C160 178(3) . . ?
C159 C160 H16A 109.5 . . ?
C159 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C159 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
N6 C161 C162 177(2) . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
H16D C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
N7 C163 C164 176.5(19) . . ?
N8 C165 C166 177.3(19) . . ?
C165 C166 H16J 109.5 . . ?
C165 C166 H16K 109.5 . . ?
H16J C166 H16K 109.5 . . ?
C165 C166 H16L 109.5 . . ?
H16J C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
N9 C167 C168 158(4) . . ?
C167 C168 H16M 109.5 . . ?
C167 C168 H16N 109.5 . . ?
H16M C168 H16N 109.5 . . ?
C167 C168 H16P 109.5 . . ?
H16M C168 H16P 109.5 . . ?
H16N C168 H16P 109.5 . . ?
N10 C169 C170 175(4) . . ?
C169 C170 H17A 109.5 . . ?
C169 C170 H17B 109.5 . . ?
H17A C170 H17B 109.5 . . ?
C169 C170 H17C 109.5 . . ?
H17A C170 H17C 109.5 . . ?
H17B C170 H17C 109.5 . . ?
N11 C171 C172 178(3) . . ?
C171 C172 H17D 109.5 . . ?
C171 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C171 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
N12 C173 C174 177(3) . . ?
C173 C174 H17G 109.5 . . ?
C173 C174 H17H 109.5 . . ?
H17G C174 H17H 109.5 . . ?
C173 C174 H17I 109.5 . . ?
H17G C174 H17I 109.5 . . ?
H17H C174 H17I 109.5 . . ?
N13 C175 C176 169(3) . . ?
C175 C176 H17J 109.5 . . ?
C175 C176 H17K 109.5 . . ?
H17J C176 H17K 109.5 . . ?
C175 C176 H17L 109.5 . . ?
H17J C176 H17L 109.5 . . ?
H17K C176 H17L 109.5 . . ?
N14 C177 C178 170(4) . . ?
C177 C178 H17M 109.5 . . ?
C177 C178 H17N 109.5 . . ?
H17M C178 H17N 109.5 . . ?
C177 C178 H17P 109.5 . . ?
H17M C178 H17P 109.5 . . ?
H17N C178 H17P 109.5 . . ?
N15 C179 C180 162(5) . . ?
C179 C180 H18A 109.5 . . ?
C179 C180 H18B 109.5 . . ?
H18A C180 H18B 109.5 . . ?
C179 C180 H18C 109.5 . . ?
H18A C180 H18C 109.5 . . ?
H18B C180 H18C 109.5 . . ?
N16 C181 C182 176(4) . . ?
C181 C182 H18D 109.5 . . ?
C181 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C181 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
N17 C183 C184 177(5) . . ?
C192 C191 O16 107.9(16) . . ?
C192 C191 H19D 110.1 . . ?
O16 C191 H19D 110.1 . . ?
C192 C191 H19E 110.1 . . ?
O16 C191 H19E 110.1 . . ?
H19D C191 H19E 108.4 . . ?
C191 C192 C193 109.0(18) . . ?
C191 C192 H19F 109.9 . . ?
C193 C192 H19F 109.9 . . ?
C191 C192 H19G 109.9 . . ?
C193 C192 H19G 109.9 . . ?
H19F C192 H19G 108.3 . . ?
C192 C193 C194 105.1(17) . . ?
C192 C193 H19H 110.7 . . ?
C194 C193 H19H 110.7 . . ?
C192 C193 H19I 110.7 . . ?
C194 C193 H19I 110.7 . . ?
H19H C193 H19I 108.8 . . ?
O16 C194 C193 108.5(16) . . ?
O16 C194 H19J 110.0 . . ?
C193 C194 H19J 110.0 . . ?
O16 C194 H19K 110.0 . . ?
C193 C194 H19K 110.0 . . ?
H19J C194 H19K 108.4 . . ?
O15 C201 C202 107(3) . . ?
O15 C201 C204 97(3) . . ?
C202 C201 C204 108(3) . . ?
O15 C201 C203 118(3) . . ?
C202 C201 C203 116(3) . . ?
C204 C201 C203 110(3) . . ?
C201 C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C201 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C201 C203 H20G 109.5 . . ?
C201 C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
C201 C203 H20I 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?
C201 C204 H20J 109.5 . . ?
C201 C204 H20K 109.5 . . ?
H20J C204 H20K 109.5 . . ?
C201 C204 H20L 109.5 . . ?
H20J C204 H20L 109.5 . . ?
H20K C204 H20L 109.5 . . ?
O3 Li1 O2 119.1(16) . . ?
O3 Li1 O13 99.7(14) . . ?
O2 Li1 O13 91.8(14) . . ?
O3 Li1 N1 111.6(16) . . ?
O2 Li1 N1 119.3(17) . . ?
O13 Li1 N1 110.7(14) . . ?
O3 Li1 Li2 51.8(10) . . ?
O2 Li1 Li2 128.9(16) . . ?
O13 Li1 Li2 51.7(10) . . ?
N1 Li1 Li2 107.8(15) . . ?
O3 Li1 C23 32.0(7) . . ?
O2 Li1 C23 115.4(14) . . ?
O13 Li1 C23 131.2(15) . . ?
N1 Li1 C23 91.1(12) . . ?
Li2 Li1 C23 80.5(12) . . ?
O3 Li1 Co1 118.2(14) . . ?
O2 Li1 Co1 43.9(8) . . ?
O13 Li1 Co1 47.9(7) . . ?
N1 Li1 Co1 127.9(13) . . ?
Li2 Li1 Co1 91.8(11) . . ?
C23 Li1 Co1 140.4(13) . . ?
O3 Li1 Li3 21.5(8) . . ?
O2 Li1 Li3 105.5(13) . . ?
O13 Li1 Li3 83.9(11) . . ?
N1 Li1 Li3 131.5(14) . . ?
Li2 Li1 Li3 45.5(9) . . ?
C23 Li1 Li3 51.1(8) . . ?
Co1 Li1 Li3 96.7(10) . . ?
O4 Li2 O3 109.8(14) . . ?
O4 Li2 O13 139.9(15) . . ?
O3 Li2 O13 98.3(14) . . ?
O4 Li2 O5 110.3(15) . . ?
O3 Li2 O5 91.7(11) . . ?
O13 Li2 O5 96.3(12) . . ?
O4 Li2 Li1 132.4(15) . . ?
O3 Li2 Li1 48.3(10) . . ?
O13 Li2 Li1 53.7(10) . . ?
O5 Li2 Li1 111.7(14) . . ?
O4 Li2 Li3 102.1(14) . . ?
O3 Li2 Li3 48.2(10) . . ?
O13 Li2 Li3 118.0(14) . . ?
O5 Li2 Li3 48.5(9) . . ?
Li1 Li2 Li3 89.7(14) . . ?
O4 Li2 C34 32.0(6) . . ?
O3 Li2 C34 88.1(11) . . ?
O13 Li2 C34 171.8(14) . . ?
O5 Li2 C34 88.5(11) . . ?
Li1 Li2 C34 130.2(14) . . ?
Li3 Li2 C34 70.1(11) . . ?
O4 Li2 Li4 130.5(17) . . ?
O3 Li2 Li4 114.9(14) . . ?
O13 Li2 Li4 50.9(10) . . ?
O5 Li2 Li4 50.1(9) . . ?
Li1 Li2 Li4 94.1(14) . . ?
Li3 Li2 Li4 92.7(13) . . ?
C34 Li2 Li4 130.5(14) . . ?
O3 Li3 O5 98.1(14) . . ?
O3 Li3 N2 128.8(18) . . ?
O5 Li3 N2 116.9(15) . . ?
O3 Li3 Li2 51.1(10) . . ?
O5 Li3 Li2 52.7(10) . . ?
N2 Li3 Li2 164.5(18) . . ?
O3 Li3 C23 27.2(6) . . ?
O5 Li3 C23 125.3(14) . . ?
N2 Li3 C23 108.4(13) . . ?
Li2 Li3 C23 75.9(10) . . ?
O3 Li3 C45 123.3(14) . . ?
O5 Li3 C45 25.3(6) . . ?
N2 Li3 C45 97.6(12) . . ?
Li2 Li3 C45 75.3(10) . . ?
C23 Li3 C45 150.4(13) . . ?
O3 Li3 Li1 21.3(8) . . ?
O5 Li3 Li1 81.3(11) . . ?
N2 Li3 Li1 127.9(15) . . ?
Li2 Li3 Li1 44.8(10) . . ?
C23 Li3 Li1 45.9(7) . . ?
C45 Li3 Li1 106.4(11) . . ?
O6 Li4 O15 127.0(18) . . ?
O6 Li4 O5 115.1(18) . . ?
O15 Li4 O5 111.7(18) . . ?
O6 Li4 O13 93.1(17) . . ?
O15 Li4 O13 106.9(16) . . ?
O5 Li4 O13 94.6(13) . . ?
O6 Li4 C45 113.7(15) . . ?
O15 Li4 C45 94.2(16) . . ?
O5 Li4 C45 31.0(7) . . ?
O13 Li4 C45 125.0(14) . . ?
O6 Li4 Li2 126.8(19) . . ?
O15 Li4 Li2 102.1(16) . . ?
O5 Li4 Li2 49.9(9) . . ?
O13 Li4 Li2 49.2(9) . . ?
C45 Li4 Li2 77.2(11) . . ?
O6 Li4 Co1 44.7(9) . . ?
O15 Li4 Co1 130.7(16) . . ?
O5 Li4 Co1 112.2(15) . . ?
O13 Li4 Co1 48.5(8) . . ?
C45 Li4 Co1 135.1(15) . . ?
Li2 Li4 Co1 89.5(12) . . ?
O12 Li5 N4 126.0(14) . . ?
O12 Li5 O11 112.8(14) . . ?
N4 Li5 O11 115.7(14) . . ?
O12 Li5 O14 91.2(11) . . ?
N4 Li5 O14 105.3(13) . . ?
O11 Li5 O14 96.6(11) . . ?
O12 Li5 Li6 124.4(14) . . ?
N4 Li5 Li6 104.1(13) . . ?
O11 Li5 Li6 51.5(8) . . ?
O14 Li5 Li6 49.7(8) . . ?
O12 Li5 C115 110.4(11) . . ?
N4 Li5 C115 100.1(11) . . ?
O11 Li5 C115 30.1(5) . . ?
O14 Li5 C115 126.5(12) . . ?
Li6 Li5 C115 78.8(9) . . ?
O12 Li5 Co2 43.8(6) . . ?
N4 Li5 Co2 126.0(12) . . ?
O11 Li5 Co2 113.4(12) . . ?
O14 Li5 Co2 47.5(6) . . ?
Li6 Li5 Co2 89.3(10) . . ?
C115 Li5 Co2 134.0(11) . . ?
O10 Li6 O14 139.2(15) . . ?
O10 Li6 O9 111.8(12) . . ?
O14 Li6 O9 98.8(12) . . ?
O10 Li6 O11 106.5(12) . . ?
O14 Li6 O11 98.3(11) . . ?
O9 Li6 O11 92.2(11) . . ?
O10 Li6 Li8 133.8(14) . . ?
O14 Li6 Li8 52.9(8) . . ?
O9 Li6 Li8 50.4(8) . . ?
O11 Li6 Li8 115.5(13) . . ?
O10 Li6 Li7 102.1(12) . . ?
O14 Li6 Li7 118.5(13) . . ?
O9 Li6 Li7 48.2(8) . . ?
O11 Li6 Li7 48.3(8) . . ?
Li8 Li6 Li7 92.2(11) . . ?
O10 Li6 Li5 126.1(14) . . ?
O14 Li6 Li5 52.5(8) . . ?
O9 Li6 Li5 116.3(13) . . ?
O11 Li6 Li5 50.6(8) . . ?
Li8 Li6 Li5 96.2(11) . . ?
Li7 Li6 Li5 92.7(12) . . ?
O10 Li6 C104 32.5(6) . . ?
O14 Li6 C104 171.7(14) . . ?
O9 Li6 C104 87.9(9) . . ?
O11 Li6 C104 86.3(9) . . ?
Li8 Li6 C104 131.0(12) . . ?
Li7 Li6 C104 69.7(9) . . ?
Li5 Li6 C104 128.5(12) . . ?
O9 Li7 O11 98.1(12) . . ?
O9 Li7 N3 125.9(15) . . ?
O11 Li7 N3 125.3(13) . . ?
O9 Li7 Li6 50.7(9) . . ?
O11 Li7 Li6 52.2(9) . . ?
N3 Li7 Li6 170.7(15) . . ?
O9 Li7 C115 125.1(12) . . ?
O11 Li7 C115 27.1(5) . . ?
N3 Li7 C115 102.6(10) . . ?
Li6 Li7 C115 77.2(10) . . ?
O9 Li7 C93 24.4(5) . . ?
O11 Li7 C93 122.4(11) . . ?
N3 Li7 C93 106.0(11) . . ?
Li6 Li7 C93 72.8(9) . . ?
C115 Li7 C93 149.3(10) . . ?
O8 Li8 O9 115.4(12) . . ?
O8 Li8 O16 109.9(12) . . ?
O9 Li8 O16 126.2(12) . . ?
O8 Li8 O14 93.1(10) . . ?
O9 Li8 O14 96.1(11) . . ?
O16 Li8 O14 109.2(11) . . ?
O8 Li8 C93 114.0(11) . . ?
O9 Li8 C93 32.3(5) . . ?
O16 Li8 C93 102.5(10) . . ?
O14 Li8 C93 127.6(11) . . ?
O8 Li8 Li6 127.1(13) . . ?
O9 Li8 Li6 50.4(8) . . ?
O16 Li8 Li6 116.9(12) . . ?
O14 Li8 Li6 49.9(8) . . ?
C93 Li8 Li6 78.8(9) . . ?
O8 Li8 Co2 45.3(6) . . ?
O9 Li8 Co2 114.3(11) . . ?
O16 Li8 Co2 117.9(9) . . ?
O14 Li8 Co2 47.8(5) . . ?
C93 Li8 Co2 138.5(10) . . ?
Li6 Li8 Co2 90.0(9) . . ?
O7 Li9 N5 114.5(12) . . ?
O7 Li9 N8 112.4(13) . 4_575 ?
N5 Li9 N8 99.1(13) . 4_575 ?
O7 Li9 N6 115.7(14) . . ?
N5 Li9 N6 105.9(13) . . ?
N8 Li9 N6 107.7(10) 4_575 . ?
C151 N1 Li1 148.6(18) . . ?
C153 N2 Li3 164(2) . . ?
C155 N3 Li7 174.9(16) . . ?
C157 N4 Li5 152.1(19) . . ?
C159 N5 Li9 152(2) . . ?
C161 N6 Li9 167.6(14) . . ?
C165 N8 Li9 170.4(18) . 4_576 ?
C1 O1 Co1 98.4(11) . . ?
C12 O2 Li1 127.0(14) . . ?
C12 O2 Co1 139.3(11) . . ?
Li1 O2 Co1 93.6(10) . . ?
C23 O3 Li1 101.7(13) . . ?
C23 O3 Li3 113.8(13) . . ?
Li1 O3 Li3 137.2(15) . . ?
C23 O3 Li2 150.2(12) . . ?
Li1 O3 Li2 79.8(13) . . ?
Li3 O3 Li2 80.7(12) . . ?
C34 O4 Li2 101.0(12) . . ?
C34 O4 Co3 129.2(9) . . ?
Li2 O4 Co3 129.8(10) . . ?
C45 O5 Li3 117.6(13) . . ?
C45 O5 Li2 147.6(13) . . ?
Li3 O5 Li2 78.8(12) . . ?
C45 O5 Li4 98.3(13) . . ?
Li3 O5 Li4 139.6(16) . . ?
Li2 O5 Li4 80.0(12) . . ?
C56 O6 Li4 128.1(16) . . ?
C56 O6 Co1 138.7(12) . . ?
Li4 O6 Co1 93.2(11) . . ?
C71 O7 Li9 132.4(11) . . ?
C71 O7 Co2 96.5(7) . . ?
Li9 O7 Co2 131.1(9) . . ?
C82 O8 Li8 129.8(10) . . ?
C82 O8 Co2 138.6(8) . . ?
Li8 O8 Co2 91.6(8) . . ?
C93 O9 Li7 119.8(11) . . ?
C93 O9 Li6 146.5(11) . . ?
Li7 O9 Li6 81.1(12) . . ?
C93 O9 Li8 95.7(10) . . ?
Li7 O9 Li8 138.9(11) . . ?
Li6 O9 Li8 79.1(10) . . ?
C104 O10 Li6 100.6(11) . . ?
C104 O10 Co3 129.9(8) . . ?
Li6 O10 Co3 129.5(9) . . ?
C115 O11 Li7 113.2(10) . . ?
C115 O11 Li5 102.8(10) . . ?
Li7 O11 Li5 138.4(12) . . ?
C115 O11 Li6 152.2(11) . . ?
Li7 O11 Li6 79.6(10) . . ?
Li5 O11 Li6 77.9(10) . . ?
C126 O12 Li5 126.1(11) . . ?
C126 O12 Co2 140.3(8) . . ?
Li5 O12 Co2 93.1(8) . . ?
Li2 O13 Li4 79.8(12) . . ?
Li2 O13 Li1 74.6(12) . . ?
Li4 O13 Li1 128.8(14) . . ?
Li2 O13 Co1 135.5(9) . . ?
Li4 O13 Co1 83.7(11) . . ?
Li1 O13 Co1 84.6(10) . . ?
Li6 O14 Li5 77.8(10) . . ?
Li6 O14 Li8 77.2(10) . . ?
Li5 O14 Li8 132.1(11) . . ?
Li6 O14 Co2 136.2(9) . . ?
Li5 O14 Co2 85.7(8) . . ?
Li8 O14 Co2 85.0(7) . . ?
C201 O15 Li4 145(2) . . ?
C194 O16 C191 109.0(13) . . ?
C194 O16 Li8 129.3(13) . . ?
C191 O16 Li8 116.5(11) . . ?
O2 Co1 O6 130.3(5) . . ?
O2 Co1 O1 111.6(6) . . ?
O6 Co1 O1 111.2(6) . . ?
O2 Co1 O13 89.9(5) . . ?
O6 Co1 O13 90.1(5) . . ?
O1 Co1 O13 119.8(5) . . ?
O2 Co1 C1 101.6(6) . . ?
O6 Co1 C1 100.8(6) . . ?
O1 Co1 C1 32.8(6) . . ?
O13 Co1 C1 152.5(6) . . ?
O2 Co1 Li4 118.8(8) . . ?
O6 Co1 Li4 42.2(7) . . ?
O1 Co1 Li4 126.8(8) . . ?
O13 Co1 Li4 47.9(7) . . ?
C1 Co1 Li4 137.1(8) . . ?
O2 Co1 Li1 42.4(7) . . ?
O6 Co1 Li1 118.1(7) . . ?
O1 Co1 Li1 127.7(8) . . ?
O13 Co1 Li1 47.5(7) . . ?
C1 Co1 Li1 138.5(8) . . ?
Li4 Co1 Li1 84.2(9) . . ?
O12 Co2 O7 111.8(4) . . ?
O12 Co2 O8 128.6(4) . . ?
O7 Co2 O8 111.7(4) . . ?
O12 Co2 O14 89.8(4) . . ?
O7 Co2 O14 121.1(4) . . ?
O8 Co2 O14 90.3(4) . . ?
O12 Co2 C71 100.6(4) . . ?
O7 Co2 C71 33.1(4) . . ?
O8 Co2 C71 101.0(4) . . ?
O14 Co2 C71 154.2(4) . . ?
O12 Co2 Li8 118.1(6) . . ?
O7 Co2 Li8 127.5(6) . . ?
O8 Co2 Li8 43.1(5) . . ?
O14 Co2 Li8 47.3(5) . . ?
C71 Co2 Li8 138.4(6) . . ?
O12 Co2 Li5 43.0(6) . . ?
O7 Co2 Li5 126.5(6) . . ?
O8 Co2 Li5 119.2(6) . . ?
O14 Co2 Li5 46.9(6) . . ?
C71 Co2 Li5 137.2(6) . . ?
Li8 Co2 Li5 84.3(7) . . ?
O10 Co3 O4 111.9(4) . . ?
O10 Co3 Br1 100.5(3) . . ?
O4 Co3 Br1 118.1(3) . . ?
O10 Co3 Br2 120.4(3) . . ?
O4 Co3 Br2 99.4(3) . . ?
Br1 Co3 Br2 107.65(10) . . ?

_refine_diff_density_max         1.723
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.158


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2021ncs0516r1s
_database_code_depnum_ccdc_archive 'CCDC 2152001'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C144 H176 Br Co6 N6 Na O13, 7[CH3CN]'
_chemical_formula_sum            'C158 H197 Br Co6 N13 Na O13'
_chemical_formula_weight         2942.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C70 H70 O6 N4 Na2 Co4 Br2'
_chemical_oxdiff_usercomment     '[6]CoNa recollection due to power cut'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9279(2)
_cell_length_b                   21.3316(3)
_cell_length_c                   24.0984(4)
_cell_angle_alpha                88.4380(10)
_cell_angle_beta                 85.3530(10)
_cell_angle_gamma                68.1970(10)
_cell_volume                     8052.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    46074
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.9980
_cell_measurement_theta_min      3.4480
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.405
_exptl_absorpt_coefficient_mu    5.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense blue'
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            173441
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.247
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  89.00   0.50    3.00    --    0.00   0.00-180.00  356
  2  ω    -84.00  94.00   0.50    3.00    --    5.00  55.00-108.36  356
  3  ω   -179.00  -1.00   0.50   15.00    --  -90.00  56.00 -71.42  356
  4  ω   -178.00-146.00   0.50   15.00    --  -90.00  59.00 -83.35   64
  5  ω   -179.00  -1.00   0.50   15.00    --  -90.00  58.00 -17.65  356
  6  ω   -179.00  -1.00   0.50   15.00    --  -90.00  59.00-119.01  356
  7  ω   -179.00  -1.00   0.50   15.00    --  -90.00  59.00 105.28  356
  8  ω   -179.00  -1.00   0.50   15.00    --  -90.00  58.00 147.90  356
  9  ω   -179.00  -1.00   0.50   15.00    --  -90.00  39.00-120.00  356
 10  ω   -179.00  -1.00   0.50   15.00    --  -90.00  10.00 -30.00  356
 11  ω   -179.00  -1.00   0.50   15.00    --  -90.00  59.00-164.02  356
 12  ω   -179.00  -1.00   0.50   15.00    --  -90.00  59.00  63.40  356
 13  ω   -179.00  -1.00   0.50   15.00    --  -90.00  59.00 -55.83  356
 14  ω   -179.00  -1.00   0.50   15.00    --  -90.00  57.00  31.20  356
 15  ω   -178.00 -40.00   0.50   15.00    --  -90.00  59.00 -83.35  276
 16  ω    -66.00 -40.00   0.50   15.00    --  -90.00  59.00 -83.35   52
 17  ω   -161.00-123.00   0.50   15.00    --  -90.00  59.00 -23.04   76
 18  ω   -117.00 -92.00   0.50   15.00    --  -90.00  59.00 -23.04   50
 19  ω    -82.00 -35.00   0.50   15.00    --  -90.00  59.00-174.93   94
 20  ω   -131.00-105.00   0.50   15.00    --  -90.00  59.00-174.93   52
 21  ω   -178.00 -26.00   0.50   15.00    --  -90.00  59.00 170.02  304
 22  ω    -89.00  89.00   0.50    3.00    --    0.00  30.00 120.00  356
 23  ω   -179.00-154.00   0.50   15.00    --  -90.00  59.00 131.63   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'Rigaku 007HF equipped with HF Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0002708000
_diffrn_orient_matrix_UB_12      -0.0053127000
_diffrn_orient_matrix_UB_13      0.0638931000
_diffrn_orient_matrix_UB_21      -0.0884642000
_diffrn_orient_matrix_UB_22      -0.0054688000
_diffrn_orient_matrix_UB_23      0.0029281000
_diffrn_orient_matrix_UB_31      0.0428732000
_diffrn_orient_matrix_UB_32      -0.0774095000
_diffrn_orient_matrix_UB_33      -0.0047891000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating anode'
_diffrn_source_type              'Rigaku 007 HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22098
_reflns_number_total             29268
_reflns_odcompleteness_completeness 99.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1516
_refine_ls_number_reflns         29268
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0700
_refine_ls_restrained_S_all      1.069
_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)+(0.1210P)²+4.9245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1987
_refine_ls_wR_factor_ref         0.2111
_refine_special_details          SQUEEZE
_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, All O(H) groups
2. Restrained distances
 H4-O4
 0.95 with sigma of 0.02
 H4-O5
 1.6 with sigma of 0.02
 C18-C19 \\sim C18-C19A
 with sigma of 0.02
 N2-C135 \\sim N2-C13A
 with sigma of 0.02
 C26-C29 \\sim C26-C29A
 with sigma of 0.02
 C18-C21 \\sim C18-C21A
 with sigma of 0.02
 C18-C20 \\sim C18-C20A
 with sigma of 0.02
 C8-C9 \\sim C9-C10 \\sim C10-C8 \\sim C8A-C9A \\sim C9A-C10A \\sim C8A-C10A
 with sigma of 0.04
 C29-C30 \\sim C29-C31 \\sim C29-C32 \\sim C29A-C31A \\sim C29A-C30A \\sim
C29A-C32A
 with sigma of 0.02
 C19-C20 \\sim C19-C21 \\sim C20-C21 \\sim C20A-C19A \\sim C19A-C21A \\sim
C20A-C21A
 with sigma of 0.04
 C30-C31 \\sim C30-C32 \\sim C32-C30 \\sim C30A-C31A \\sim C30A-C32A \\sim
C32A-C30A
 with sigma of 0.04
 N4-C140 \\sim N4-C14A
 with sigma of 0.04
 C7-C4 \\sim C7-C8 \\sim C7-C9 \\sim C7-C10 \\sim C7A-C8A \\sim C7A-C9A \\sim
C7A-C10A
 with sigma of 0.02
 C117-C120 \\sim C153-C1B
 with sigma of 0.02
 C114-C117 \\sim C114-C153
 with sigma of 0.02
 N2-C136 \\sim N2-C13B
 with sigma of 0.04
 C118-C119 \\sim C1C-C1A
 with sigma of 0.04
 C114-C120 \\sim C114-C1B
 with sigma of 0.04
 C117-C119 \\sim C153-C1A
 with sigma of 0.02
 C118-C120 \\sim C1C-C1B
 with sigma of 0.04
 C119-C120 \\sim C1A-C1B
 with sigma of 0.04
 C117-C118 \\sim C153-C1C
 with sigma of 0.02
 C114-C118 \\sim C114-C1C
 with sigma of 0.04
 C114-C119 \\sim C114-C1A
 with sigma of 0.04
 N4-C139 \\sim N4-C13C
 with sigma of 0.02
 C135-C136 \\sim C13A-C13B
 with sigma of 0.02
 C139-C140 \\sim C13C-C14A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C13C \\sim C14A \\sim C139 \\sim C140: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C13A \\sim C13B \\sim C135 \\sim C136: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C13E \\sim C13F \\sim C133 \\sim C134: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C144 \\sim C143 \\sim N6 \\sim N6A \\sim C154 \\sim C14B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uiso(C21A) = Uiso(C21) = Uiso(C19A) = Uiso(C19) = Uiso(C20A) = Uiso(C20)
Uiso(C29) = Uiso(C29A)
Uiso(C30A) = Uiso(C31) = Uiso(C31A) = Uiso(C32A) = Uiso(C30) = Uiso(C32)
Uiso(C8) = Uiso(C8A) = Uiso(C9) = Uiso(C9A) = Uiso(C10) = Uiso(C10A)
Uiso(C7) = Uiso(C7A)
Uiso(C1A) = Uiso(C119) = Uiso(C1C) = Uiso(C118) = Uiso(C120) = Uiso(C1B)
Uiso(C153) = Uiso(C117)
4. Others
 Sof(N6A)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C154)=1-FVAR(1)
 Sof(N6)=Sof(C143)=Sof(C144)=Sof(H14M)=Sof(H14N)=Sof(H14O)=FVAR(1)
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=
 Sof(H20F)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(2)
 Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=
 Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(3)
 Sof(C7)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
 Sof(C29A)=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(4)
 Sof(C29)=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(4)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C153)=1-FVAR(5)
 Sof(C117)=Sof(C118)=Sof(H11E)=Sof(H11F)=Sof(H11G)=Sof(C119)=Sof(H11H)=
 Sof(H11I)=Sof(H11J)=Sof(C120)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(5)
 Sof(C13A)=Sof(C13B)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(6)
 Sof(C135)=Sof(C136)=Sof(H13R)=Sof(H13S)=Sof(H13T)=FVAR(6)
 Sof(C13C)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=1-FVAR(7)
 Sof(C139)=Sof(C140)=Sof(H14G)=Sof(H14H)=Sof(H14I)=FVAR(7)
 Sof(C13E)=Sof(C13F)=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(8)
 Sof(C133)=Sof(C134)=Sof(H13O)=Sof(H13P)=Sof(H13Q)=FVAR(8)
5.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), C99(H99A,H99B),
 C110(H11C,H11D), C121(H12D,H12E), C132(H13M,H13N)
5.b Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C8(H8A,H8B,
 H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C10(H10A,H10B,
 H10C), C10A(H10D,H10E,H10F), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F),
 C20(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C21(H21A,H21B,H21C), C21A(H21D,H21E,
 H21F), C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F), C31(H31A,H31B,H31C),
 C31A(H31D,H31E,H31F), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), 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), C96(H96A,
 H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C107(H10G,H10H,H10I),
 C108(H10J,H10K,H10L), C109(H10M,H10N,H10O), C118(H11E,H11F,H11G), C119(H11H,
 H11I,H11J), C120(H12A,H12B,H12C), C129(H12F,H12G,H12H), C130(H13G,H13H,H13I),
 C131(H13J,H13K,H13L)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), 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),
  C91(H91), C93(H93), C102(H102), C104(H104), C113(H113), C115(H115),
 C124(H124), C126(H126)
5.d Idealised Me refined as rotating group:
 C13B(H13A,H13B,H13C), C13F(H13D,H13E,H13F), C14A(H14A,H14B,H14C), C14B(H14D,
 H14E,H14F), C134(H13O,H13P,H13Q), C136(H13R,H13S,H13T), C138(H13U,H13V,H13W),
 C140(H14G,H14H,H14I), C142(H14J,H14K,H14L), C144(H14M,H14N,H14O)
5.e Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.29567(4) 0.99166(3) 0.41679(2) 0.07814(17) Uani 1 1 d . . . . .
Co1 Co 0.57118(4) 0.77316(3) 0.33122(3) 0.04246(15) Uani 1 1 d . . . . .
Co2 Co 0.45523(4) 0.77654(3) 0.24009(2) 0.04025(15) Uani 1 1 d . . . . .
Co3 Co 0.50626(4) 0.89716(3) 0.23020(3) 0.04377(15) Uani 1 1 d . . . . .
Co4 Co 0.69003(4) 0.82036(3) 0.25444(3) 0.04302(15) Uani 1 1 d . . . . .
Co5 Co 0.63587(4) 0.72560(3) 0.19387(3) 0.04479(16) Uani 1 1 d . . . . .
Co6 Co 0.43780(5) 0.94851(4) 0.37513(3) 0.05444(18) Uani 1 1 d . . . . .
Na1 Na 0.71756(12) 0.56481(10) 0.27856(7) 0.0617(4) Uani 1 1 d . . . . .
O1 O 0.68751(17) 0.78343(13) 0.33000(11) 0.0462(6) Uani 1 1 d . . . . .
O2 O 0.50569(18) 0.85297(14) 0.38145(11) 0.0495(6) Uani 1 1 d . . . . .
O3 O 0.46888(17) 0.74763(13) 0.31725(11) 0.0446(6) Uani 1 1 d . . . . .
O4 O 0.62952(18) 0.52721(14) 0.34332(12) 0.0502(7) Uani 1 1 d D . . . .
O5 O 0.77148(18) 0.45676(14) 0.38006(12) 0.0508(7) Uani 1 1 d D . . . .
H5 H 0.790837 0.486978 0.371321 0.076 Uiso 1 1 calc R U . . .
O6 O 0.81210(17) 0.55247(14) 0.34591(12) 0.0511(7) Uani 1 1 d . . . . .
O7 O 0.72118(17) 0.76713(13) 0.18340(11) 0.0448(6) Uani 1 1 d . . . . .
O8 O 0.70159(17) 0.63109(13) 0.20376(11) 0.0440(6) Uani 1 1 d . . . . .
O9 O 0.52473(16) 0.72861(12) 0.17286(10) 0.0418(6) Uani 1 1 d . . . . .
O10 O 0.40809(17) 0.87135(12) 0.21781(11) 0.0440(6) Uani 1 1 d . . . . .
O11 O 0.44805(17) 0.95857(13) 0.29560(12) 0.0481(6) Uani 1 1 d . . . . .
O12 O 0.61574(17) 0.91010(12) 0.23019(11) 0.0447(6) Uani 1 1 d . . . . .
O13 O 0.57198(16) 0.79763(12) 0.25099(11) 0.0427(6) Uani 1 1 d . . . . .
N1 N 0.6163(2) 0.68955(19) 0.38197(17) 0.0581(9) Uani 1 1 d . . . . .
N2 N 0.3451(2) 0.75720(17) 0.23085(15) 0.0489(8) Uani 1 1 d D . . . .
N3 N 0.4742(3) 0.96030(18) 0.15789(17) 0.0567(9) Uani 1 1 d . . . . .
N4 N 0.8019(3) 0.8388(2) 0.25124(17) 0.0620(10) Uani 1 1 d D . . . .
N5 N 0.4951(3) 1.0035(2) 0.41450(17) 0.0687(11) Uani 1 1 d . . . . .
N6 N 0.7643(5) 0.4706(4) 0.2212(3) 0.0534(19) Uiso 0.500(8) 1 d . U P A 1
N6A N 0.8096(9) 0.4749(6) 0.2176(5) 0.096(3) Uiso 0.500(8) 1 d . U P A 2
C1 C 0.7451(3) 0.7584(2) 0.36938(17) 0.0479(9) Uani 1 1 d . . . . .
C1A C 0.3651(8) 1.2324(6) 0.1538(6) 0.0898(15) Uiso 0.528(8) 1 d D . P B 2
H1AA H 0.396913 1.238797 0.183930 0.135 Uiso 0.528(8) 1 calc R U P B 2
H1AB H 0.404563 1.200418 0.126430 0.135 Uiso 0.528(8) 1 calc R U P B 2
H1AC H 0.336721 1.275819 0.135628 0.135 Uiso 0.528(8) 1 calc R U P B 2
C1B C 0.2528(8) 1.1961(7) 0.1312(5) 0.0898(15) Uiso 0.528(8) 1 d D . P B 2
H1BA H 0.209925 1.178355 0.146454 0.135 Uiso 0.528(8) 1 calc R U P B 2
H1BB H 0.224511 1.239553 0.113107 0.135 Uiso 0.528(8) 1 calc R U P B 2
H1BC H 0.292353 1.164153 0.103908 0.135 Uiso 0.528(8) 1 calc R U P B 2
C1C C 0.2398(9) 1.2640(6) 0.2199(6) 0.0898(15) Uiso 0.528(8) 1 d D . P B 2
H1CA H 0.194400 1.250288 0.237426 0.135 Uiso 0.528(8) 1 calc R U P B 2
H1CB H 0.273818 1.270448 0.248694 0.135 Uiso 0.528(8) 1 calc R U P B 2
H1CC H 0.214350 1.306387 0.199768 0.135 Uiso 0.528(8) 1 calc R U P B 2
C2 C 0.8193(3) 0.7005(2) 0.35663(18) 0.0504(9) Uani 1 1 d . . . . .
C3 C 0.8752(3) 0.6728(3) 0.3977(2) 0.0617(11) Uani 1 1 d . . . . .
H3 H 0.924757 0.633839 0.388929 0.074 Uiso 1 1 calc R U . . .
C4 C 0.8619(3) 0.6994(3) 0.4509(2) 0.0709(13) Uani 1 1 d D . . . .
C5 C 0.7888(3) 0.7573(3) 0.4624(2) 0.0653(12) Uani 1 1 d . . . . .
H5A H 0.779100 0.777299 0.498271 0.078 Uiso 1 1 calc R U . . .
C6 C 0.7294(3) 0.7870(2) 0.42292(18) 0.0529(10) Uani 1 1 d . . . . .
C7 C 0.9171(6) 0.6601(5) 0.4990(4) 0.0697(18) Uiso 0.554(6) 1 d D . P C 1
C7A C 0.9317(8) 0.6711(6) 0.4914(5) 0.0697(18) Uiso 0.446(6) 1 d D . P C 2
C8 C 0.9918(7) 0.5981(5) 0.4787(5) 0.0888(14) Uiso 0.554(6) 1 d D . P C 1
H8A H 0.970841 0.566495 0.461992 0.133 Uiso 0.554(6) 1 calc R U P C 1
H8B H 1.028223 0.611273 0.450844 0.133 Uiso 0.554(6) 1 calc R U P C 1
H8C H 1.024935 0.576397 0.510180 0.133 Uiso 0.554(6) 1 calc R U P C 1
C8A C 0.9224(9) 0.6042(6) 0.5082(6) 0.0888(14) Uiso 0.446(6) 1 d D . P C 2
H8AA H 0.863311 0.612849 0.522244 0.133 Uiso 0.446(6) 1 calc R U P C 2
H8AB H 0.937255 0.574212 0.475694 0.133 Uiso 0.446(6) 1 calc R U P C 2
H8AC H 0.960701 0.582652 0.537353 0.133 Uiso 0.446(6) 1 calc R U P C 2
C9 C 0.8674(7) 0.6340(6) 0.5438(5) 0.0888(14) Uiso 0.554(6) 1 d D . P C 1
H9A H 0.817443 0.671772 0.559037 0.133 Uiso 0.554(6) 1 calc R U P C 1
H9B H 0.848792 0.600786 0.527270 0.133 Uiso 0.554(6) 1 calc R U P C 1
H9C H 0.904318 0.612622 0.573697 0.133 Uiso 0.554(6) 1 calc R U P C 1
C9A C 0.9108(10) 0.7167(7) 0.5437(6) 0.0888(14) Uiso 0.446(6) 1 d D . P C 2
H9AA H 0.852648 0.724394 0.559265 0.133 Uiso 0.446(6) 1 calc R U P C 2
H9AB H 0.951261 0.694450 0.571606 0.133 Uiso 0.446(6) 1 calc R U P C 2
H9AC H 0.915402 0.760050 0.533459 0.133 Uiso 0.446(6) 1 calc R U P C 2
C10 C 0.9520(8) 0.7084(6) 0.5248(5) 0.0888(14) Uiso 0.554(6) 1 d D . P C 1
H10A H 0.904387 0.749026 0.538254 0.133 Uiso 0.554(6) 1 calc R U P C 1
H10B H 0.985302 0.686047 0.556024 0.133 Uiso 0.554(6) 1 calc R U P C 1
H10C H 0.988589 0.720923 0.496688 0.133 Uiso 0.554(6) 1 calc R U P C 1
C10A C 1.0203(8) 0.6611(7) 0.4696(6) 0.0888(14) Uiso 0.446(6) 1 d D . P C 2
H10D H 1.059070 0.642879 0.499177 0.133 Uiso 0.446(6) 1 calc R U P C 2
H10E H 1.037450 0.629398 0.438244 0.133 Uiso 0.446(6) 1 calc R U P C 2
H10F H 1.022762 0.704503 0.457121 0.133 Uiso 0.446(6) 1 calc R U P C 2
C11 C 0.6490(3) 0.8461(2) 0.43962(18) 0.0532(10) Uani 1 1 d . . . . .
H11A H 0.628862 0.874092 0.406390 0.064 Uiso 1 1 calc R U . . .
H11B H 0.661840 0.874395 0.466740 0.064 Uiso 1 1 calc R U . . .
C12 C 0.5098(3) 0.8277(2) 0.43484(17) 0.0496(10) Uani 1 1 d . . . . .
C13 C 0.5777(3) 0.8240(2) 0.46557(17) 0.0520(10) Uani 1 1 d . . . . .
C13A C 0.2991(11) 0.7309(9) 0.2366(8) 0.083(5) Uiso 0.350(12) 1 d D U P D 2
C13B C 0.2327(18) 0.7033(17) 0.2451(16) 0.182(14) Uiso 0.350(12) 1 d D U P D 2
H13A H 0.205608 0.705809 0.210210 0.273 Uiso 0.350(12) 1 calc R U P D 2
H13B H 0.189850 0.729413 0.273964 0.273 Uiso 0.350(12) 1 calc R U P D 2
H13C H 0.257708 0.656098 0.256753 0.273 Uiso 0.350(12) 1 calc R U P D 2
C13C C 0.8696(8) 0.8330(8) 0.2279(5) 0.074(4) Uiso 0.486(18) 1 d D U P E 2
C13E C 0.6200(13) 0.6495(8) 0.4129(7) 0.057(4) Uiso 0.325(16) 1 d . U P F 2
C13F C 0.6406(16) 0.5943(11) 0.4559(9) 0.097(8) Uiso 0.325(16) 1 d . U P F 2
H13D H 0.688583 0.554608 0.441131 0.146 Uiso 0.325(16) 1 calc R U P F 2
H13E H 0.590659 0.582078 0.464851 0.146 Uiso 0.325(16) 1 calc R U P F 2
H13F H 0.656052 0.610185 0.489630 0.146 Uiso 0.325(16) 1 calc R U P F 2
C14 C 0.5819(3) 0.7955(2) 0.51882(19) 0.0616(12) Uani 1 1 d . . . . .
H14 H 0.627860 0.792929 0.540101 0.074 Uiso 1 1 calc R U . . .
C14A C 0.9485(10) 0.8311(11) 0.1957(7) 0.113(6) Uiso 0.486(18) 1 d D U P E 2
H14A H 0.933916 0.855810 0.160744 0.170 Uiso 0.486(18) 1 calc R U P E 2
H14B H 0.985458 0.784135 0.187498 0.170 Uiso 0.486(18) 1 calc R U P E 2
H14C H 0.978476 0.852232 0.217454 0.170 Uiso 0.486(18) 1 calc R U P E 2
C14B C 0.9602(8) 0.4481(6) 0.1680(5) 0.085(4) Uiso 0.500(8) 1 d . U P A 2
H14D H 0.969139 0.417766 0.136249 0.128 Uiso 0.500(8) 1 calc R U P A 2
H14E H 1.004554 0.427208 0.193771 0.128 Uiso 0.500(8) 1 calc R U P A 2
H14F H 0.963167 0.491011 0.154644 0.128 Uiso 0.500(8) 1 calc R U P A 2
C15 C 0.5213(3) 0.7708(3) 0.54158(19) 0.0642(12) Uani 1 1 d . . . . .
C16 C 0.4547(3) 0.7752(2) 0.50900(19) 0.0615(12) Uani 1 1 d . . . . .
H16 H 0.413186 0.757684 0.523505 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4467(3) 0.8040(2) 0.45641(18) 0.0526(10) Uani 1 1 d . . . . .
C18 C 0.5238(4) 0.7413(3) 0.6012(2) 0.0855(17) Uani 1 1 d D . . . .
C19 C 0.5919(5) 0.7455(4) 0.6328(3) 0.0822(12) Uiso 0.758(6) 1 d D . P G 1
H19A H 0.588990 0.725928 0.669781 0.123 Uiso 0.758(6) 1 calc R U P G 1
H19B H 0.647367 0.720598 0.613107 0.123 Uiso 0.758(6) 1 calc R U P G 1
H19C H 0.584902 0.792971 0.636641 0.123 Uiso 0.758(6) 1 calc R U P G 1
C19A C 0.5196(15) 0.7888(10) 0.6415(9) 0.0822(12) Uiso 0.242(6) 1 d D . P G 2
H19D H 0.551962 0.816237 0.627015 0.123 Uiso 0.242(6) 1 calc R U P G 2
H19E H 0.459955 0.817982 0.650422 0.123 Uiso 0.242(6) 1 calc R U P G 2
H19F H 0.544107 0.765244 0.675167 0.123 Uiso 0.242(6) 1 calc R U P G 2
C20 C 0.5260(6) 0.6678(4) 0.5983(4) 0.0822(12) Uiso 0.758(6) 1 d D . P G 1
H20A H 0.479507 0.667216 0.576820 0.123 Uiso 0.758(6) 1 calc R U P G 1
H20B H 0.580793 0.638472 0.580177 0.123 Uiso 0.758(6) 1 calc R U P G 1
H20C H 0.519036 0.651412 0.636070 0.123 Uiso 0.758(6) 1 calc R U P G 1
C20A C 0.6273(10) 0.6911(11) 0.6047(11) 0.0822(12) Uiso 0.242(6) 1 d D . P G 2
H20D H 0.642138 0.653613 0.578260 0.123 Uiso 0.242(6) 1 calc R U P G 2
H20E H 0.663304 0.717320 0.595357 0.123 Uiso 0.242(6) 1 calc R U P G 2
H20F H 0.636432 0.673165 0.642503 0.123 Uiso 0.242(6) 1 calc R U P G 2
C21 C 0.4387(5) 0.7816(4) 0.6365(3) 0.0822(12) Uiso 0.758(6) 1 d D . P G 1
H21A H 0.390082 0.780715 0.617499 0.123 Uiso 0.758(6) 1 calc R U P G 1
H21B H 0.438984 0.760737 0.673283 0.123 Uiso 0.758(6) 1 calc R U P G 1
H21C H 0.433849 0.828445 0.640841 0.123 Uiso 0.758(6) 1 calc R U P G 1
C21A C 0.4850(15) 0.6916(11) 0.6060(11) 0.0822(12) Uiso 0.242(6) 1 d D . P G 2
H21D H 0.498305 0.665151 0.571575 0.123 Uiso 0.242(6) 1 calc R U P G 2
H21E H 0.507113 0.661570 0.637315 0.123 Uiso 0.242(6) 1 calc R U P G 2
H21F H 0.422961 0.714308 0.612570 0.123 Uiso 0.242(6) 1 calc R U P G 2
C22 C 0.3748(3) 0.8061(2) 0.42180(19) 0.0533(10) Uani 1 1 d . . . . .
H22A H 0.320005 0.825008 0.444729 0.064 Uiso 1 1 calc R U . . .
H22B H 0.372470 0.836743 0.389830 0.064 Uiso 1 1 calc R U . . .
C23 C 0.4319(2) 0.71118(19) 0.35054(16) 0.0431(8) Uani 1 1 d . . . . .
C24 C 0.3848(3) 0.7375(2) 0.40020(18) 0.0514(10) Uani 1 1 d . . . . .
C25 C 0.3471(3) 0.6988(3) 0.43188(19) 0.0633(12) Uani 1 1 d . . . . .
H25 H 0.313937 0.717339 0.465386 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3564(3) 0.6341(3) 0.4161(2) 0.0651(12) Uani 1 1 d D . . . .
C27 C 0.4061(3) 0.6083(2) 0.36687(19) 0.0543(10) Uani 1 1 d . . . . .
H27 H 0.413866 0.564018 0.355444 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4448(2) 0.64508(19) 0.33386(16) 0.0423(8) Uani 1 1 d . . . . .
C29 C 0.3268(5) 0.5868(4) 0.4570(3) 0.0542(15) Uiso 0.604(5) 1 d D . P H 1
C29A C 0.2963(6) 0.6013(5) 0.4448(4) 0.0542(15) Uiso 0.396(5) 1 d D . P H 2
C30 C 0.3964(6) 0.5415(4) 0.4903(4) 0.0750(12) Uiso 0.604(5) 1 d D . P H 1
H30A H 0.419368 0.568766 0.511186 0.113 Uiso 0.604(5) 1 calc R U P H 1
H30B H 0.373514 0.515167 0.516307 0.113 Uiso 0.604(5) 1 calc R U P H 1
H30C H 0.441973 0.510714 0.465220 0.113 Uiso 0.604(5) 1 calc R U P H 1
C30A C 0.3179(9) 0.5990(7) 0.5053(5) 0.0750(12) Uiso 0.396(5) 1 d D . P H 2
H30D H 0.379124 0.573991 0.507625 0.113 Uiso 0.396(5) 1 calc R U P H 2
H30E H 0.302626 0.645131 0.519074 0.113 Uiso 0.396(5) 1 calc R U P H 2
H30F H 0.285653 0.576443 0.527979 0.113 Uiso 0.396(5) 1 calc R U P H 2
C31 C 0.2529(6) 0.6305(5) 0.4994(4) 0.0750(12) Uiso 0.604(5) 1 d D . P H 1
H31A H 0.205816 0.660974 0.479016 0.113 Uiso 0.604(5) 1 calc R U P H 1
H31B H 0.232520 0.600762 0.523222 0.113 Uiso 0.604(5) 1 calc R U P H 1
H31C H 0.274130 0.657015 0.522492 0.113 Uiso 0.604(5) 1 calc R U P H 1
C31A C 0.2016(7) 0.6399(7) 0.4412(6) 0.0750(12) Uiso 0.396(5) 1 d D . P H 2
H31D H 0.187861 0.641393 0.402301 0.113 Uiso 0.396(5) 1 calc R U P H 2
H31E H 0.169426 0.617387 0.463838 0.113 Uiso 0.396(5) 1 calc R U P H 2
H31F H 0.186399 0.686075 0.454933 0.113 Uiso 0.396(5) 1 calc R U P H 2
C32 C 0.2852(6) 0.5496(5) 0.4220(4) 0.0750(12) Uiso 0.604(5) 1 d D . P H 1
H32A H 0.240405 0.582687 0.401528 0.113 Uiso 0.604(5) 1 calc R U P H 1
H32B H 0.328576 0.519069 0.395628 0.113 Uiso 0.604(5) 1 calc R U P H 1
H32C H 0.260117 0.523523 0.446715 0.113 Uiso 0.604(5) 1 calc R U P H 1
C32A C 0.3261(10) 0.5259(6) 0.4246(6) 0.0750(12) Uiso 0.396(5) 1 d D . P H 2
H32D H 0.387628 0.503297 0.427865 0.113 Uiso 0.396(5) 1 calc R U P H 2
H32E H 0.295541 0.502374 0.447738 0.113 Uiso 0.396(5) 1 calc R U P H 2
H32F H 0.313781 0.524978 0.385676 0.113 Uiso 0.396(5) 1 calc R U P H 2
C33 C 0.5004(3) 0.61549(18) 0.28165(17) 0.0445(9) Uani 1 1 d . . . . .
H33A H 0.551313 0.627928 0.280169 0.053 Uiso 1 1 calc R U . . .
H33B H 0.468320 0.635982 0.248957 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5910(3) 0.4971(2) 0.31082(17) 0.0451(9) Uani 1 1 d . . . . .
C35 C 0.5296(2) 0.53911(19) 0.27733(16) 0.0428(8) Uani 1 1 d . . . . .
C36 C 0.4931(3) 0.5101(2) 0.24112(16) 0.0451(9) Uani 1 1 d . . . . .
H36 H 0.451565 0.538787 0.218088 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5151(3) 0.44112(19) 0.23729(17) 0.0459(9) Uani 1 1 d . . . . .
C38 C 0.5741(3) 0.4009(2) 0.27348(17) 0.0473(9) Uani 1 1 d . . . . .
H38 H 0.588386 0.353399 0.272879 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6126(2) 0.42735(19) 0.31010(17) 0.0456(9) Uani 1 1 d . . . . .
C40 C 0.4767(3) 0.4090(2) 0.1960(2) 0.0624(12) Uani 1 1 d . . . . .
C41 C 0.4161(3) 0.4594(2) 0.1600(2) 0.0661(12) Uani 1 1 d . . . . .
H41A H 0.445499 0.485583 0.139278 0.099 Uiso 1 1 calc R U . . .
H41B H 0.395413 0.435752 0.133835 0.099 Uiso 1 1 calc R U . . .
H41C H 0.367717 0.489873 0.183389 0.099 Uiso 1 1 calc R U . . .
C42 C 0.4311(5) 0.3683(3) 0.2283(3) 0.119(3) Uani 1 1 d . . . . .
H42A H 0.470900 0.335285 0.251892 0.178 Uiso 1 1 calc R U . . .
H42B H 0.382715 0.398755 0.251674 0.178 Uiso 1 1 calc R U . . .
H42C H 0.410412 0.344634 0.202120 0.178 Uiso 1 1 calc R U . . .
C43 C 0.5497(6) 0.3601(4) 0.1575(3) 0.130(3) Uani 1 1 d . . . . .
H43A H 0.590498 0.326442 0.180126 0.195 Uiso 1 1 calc R U . . .
H43B H 0.526121 0.337263 0.132473 0.195 Uiso 1 1 calc R U . . .
H43C H 0.578889 0.385531 0.135484 0.195 Uiso 1 1 calc R U . . .
C44 C 0.6744(3) 0.3808(2) 0.34941(19) 0.0527(10) Uani 1 1 d . . . . .
H44A H 0.663005 0.402640 0.386488 0.063 Uiso 1 1 calc R U . . .
H44B H 0.663393 0.338452 0.353626 0.063 Uiso 1 1 calc R U . . .
C45 C 0.8121(3) 0.4024(2) 0.34789(18) 0.0501(9) Uani 1 1 d . . . . .
C46 C 0.7671(3) 0.3636(2) 0.33054(19) 0.0529(10) Uani 1 1 d . . . . .
C47 C 0.8095(3) 0.3081(2) 0.2954(2) 0.0637(12) Uani 1 1 d . . . . .
H47 H 0.778450 0.282334 0.283757 0.076 Uiso 1 1 calc R U . . .
C48 C 0.8956(3) 0.2890(3) 0.2765(2) 0.0712(14) Uani 1 1 d . . . . .
C49 C 0.9381(3) 0.3273(3) 0.2959(2) 0.0684(13) Uani 1 1 d . . . . .
H49 H 0.996921 0.314924 0.284410 0.082 Uiso 1 1 calc R U . . .
C50 C 0.8996(3) 0.3833(2) 0.3315(2) 0.0557(11) Uani 1 1 d . . . . .
C51 C 0.9376(4) 0.2280(3) 0.2376(3) 0.096(2) Uani 1 1 d . . . . .
C52 C 0.8889(6) 0.2364(6) 0.1845(4) 0.150(4) Uani 1 1 d . . . . .
H52A H 0.829339 0.242484 0.195120 0.224 Uiso 1 1 calc R U . . .
H52B H 0.890868 0.275942 0.163745 0.224 Uiso 1 1 calc R U . . .
H52C H 0.915619 0.195957 0.161181 0.224 Uiso 1 1 calc R U . . .
C53 C 0.9262(7) 0.1661(4) 0.2657(5) 0.168(5) Uani 1 1 d . . . . .
H53A H 0.866371 0.177804 0.279445 0.252 Uiso 1 1 calc R U . . .
H53B H 0.942544 0.129180 0.238664 0.252 Uiso 1 1 calc R U . . .
H53C H 0.962461 0.151961 0.296988 0.252 Uiso 1 1 calc R U . . .
C54 C 1.0220(7) 0.2198(6) 0.2150(5) 0.189(5) Uani 1 1 d . . . . .
H54A H 1.044497 0.179962 0.190707 0.284 Uiso 1 1 calc R U . . .
H54B H 1.019856 0.259923 0.193489 0.284 Uiso 1 1 calc R U . . .
H54C H 1.059158 0.213787 0.245458 0.284 Uiso 1 1 calc R U . . .
C55 C 0.9503(3) 0.4203(2) 0.3551(2) 0.0604(11) Uani 1 1 d . . . . .
H55A H 1.008476 0.386970 0.359654 0.072 Uiso 1 1 calc R U . . .
H55B H 0.924026 0.436463 0.392771 0.072 Uiso 1 1 calc R U . . .
C56 C 0.8918(2) 0.5428(2) 0.32167(16) 0.0459(9) Uani 1 1 d . . . . .
C57 C 0.9594(3) 0.4804(2) 0.32287(18) 0.0512(10) Uani 1 1 d . . . . .
C58 C 1.0383(3) 0.4747(2) 0.29732(19) 0.0556(10) Uani 1 1 d . . . . .
H58 H 1.084073 0.432196 0.297911 0.067 Uiso 1 1 calc R U . . .
C59 C 1.0534(3) 0.5288(2) 0.27073(18) 0.0532(10) Uani 1 1 d . . . . .
C60 C 0.9849(3) 0.5904(2) 0.27152(18) 0.0539(10) Uani 1 1 d . . . . .
H60 H 0.993183 0.628319 0.254252 0.065 Uiso 1 1 calc R U . . .
C61 C 0.9047(3) 0.5985(2) 0.29673(17) 0.0474(9) Uani 1 1 d . . . . .
C62 C 1.1405(3) 0.5225(3) 0.2448(2) 0.0620(12) Uani 1 1 d . . . . .
C63 C 1.1897(3) 0.4509(3) 0.2205(3) 0.0796(16) Uani 1 1 d . . . . .
H63A H 1.195124 0.417389 0.249989 0.119 Uiso 1 1 calc R U . . .
H63B H 1.158481 0.442570 0.190811 0.119 Uiso 1 1 calc R U . . .
H63C H 1.246597 0.447541 0.205260 0.119 Uiso 1 1 calc R U . . .
C64 C 1.1914(4) 0.5362(4) 0.2892(3) 0.099(2) Uani 1 1 d . . . . .
H64A H 1.194539 0.505201 0.320505 0.149 Uiso 1 1 calc R U . . .
H64B H 1.249192 0.529235 0.273336 0.149 Uiso 1 1 calc R U . . .
H64C H 1.163193 0.582867 0.302435 0.149 Uiso 1 1 calc R U . . .
C65 C 1.1355(4) 0.5702(3) 0.1965(3) 0.0900(18) Uani 1 1 d . . . . .
H65A H 1.193287 0.564230 0.181171 0.135 Uiso 1 1 calc R U . . .
H65B H 1.104200 0.560471 0.167497 0.135 Uiso 1 1 calc R U . . .
H65C H 1.105754 0.616889 0.209364 0.135 Uiso 1 1 calc R U . . .
C66 C 0.8342(3) 0.6676(2) 0.30014(17) 0.0498(9) Uani 1 1 d . . . . .
H66A H 0.848535 0.697293 0.272119 0.060 Uiso 1 1 calc R U . . .
H66B H 0.780626 0.663452 0.290497 0.060 Uiso 1 1 calc R U . . .
C67 C 0.7830(2) 0.76705(19) 0.14283(16) 0.0431(8) Uani 1 1 d . . . . .
C68 C 0.7722(3) 0.82604(18) 0.11245(17) 0.0452(9) Uani 1 1 d . . . . .
C69 C 0.8359(3) 0.8256(2) 0.07236(19) 0.0530(10) Uani 1 1 d . . . . .
H69 H 0.828554 0.865631 0.051668 0.064 Uiso 1 1 calc R U . . .
C70 C 0.9106(3) 0.7691(2) 0.0608(2) 0.0583(11) Uani 1 1 d . . . . .
C71 C 0.9174(3) 0.7112(2) 0.09195(19) 0.0505(10) Uani 1 1 d . . . . .
H71 H 0.967367 0.671879 0.085634 0.061 Uiso 1 1 calc R U . . .
C72 C 0.8549(2) 0.70860(19) 0.13142(17) 0.0435(8) Uani 1 1 d . . . . .
C73 C 0.9767(3) 0.7699(2) 0.0140(2) 0.0713(14) Uani 1 1 d . . . . .
C74 C 1.0047(5) 0.8282(4) 0.0216(4) 0.118(3) Uani 1 1 d . . . . .
H74A H 0.954357 0.869851 0.027448 0.177 Uiso 1 1 calc R U . . .
H74B H 1.038646 0.819860 0.053946 0.177 Uiso 1 1 calc R U . . .
H74C H 1.039267 0.832808 -0.011785 0.177 Uiso 1 1 calc R U . . .
C75 C 0.9331(5) 0.7839(4) -0.0418(3) 0.112(2) Uani 1 1 d . . . . .
H75A H 0.884171 0.826891 -0.039102 0.167 Uiso 1 1 calc R U . . .
H75B H 0.974124 0.786404 -0.072094 0.167 Uiso 1 1 calc R U . . .
H75C H 0.913553 0.747395 -0.049398 0.167 Uiso 1 1 calc R U . . .
C76 C 1.0483(5) 0.7050(4) 0.0049(4) 0.126(3) Uani 1 1 d . . . . .
H76A H 1.026037 0.669195 0.000252 0.190 Uiso 1 1 calc R U . . .
H76B H 1.083546 0.707660 -0.028744 0.190 Uiso 1 1 calc R U . . .
H76C H 1.082925 0.694712 0.036987 0.190 Uiso 1 1 calc R U . . .
C77 C 0.8586(3) 0.64151(19) 0.15601(17) 0.0451(9) Uani 1 1 d . . . . .
H77A H 0.837592 0.647505 0.195796 0.054 Uiso 1 1 calc R U . . .
H77B H 0.918375 0.608919 0.153428 0.054 Uiso 1 1 calc R U . . .
C78 C 0.7269(2) 0.61184(17) 0.14998(16) 0.0402(8) Uani 1 1 d . . . . .
C79 C 0.8036(3) 0.61432(19) 0.12432(16) 0.0436(8) Uani 1 1 d . . . . .
C80 C 0.8273(3) 0.59539(19) 0.06946(16) 0.0452(9) Uani 1 1 d . . . . .
H80 H 0.879903 0.596478 0.053353 0.054 Uiso 1 1 calc R U . . .
C81 C 0.7770(3) 0.57450(19) 0.03620(17) 0.0452(9) Uani 1 1 d . . . . .
C82 C 0.7017(2) 0.57240(18) 0.06226(16) 0.0423(8) Uani 1 1 d . . . . .
H82 H 0.666211 0.558226 0.041204 0.051 Uiso 1 1 calc R U . . .
C83 C 0.6759(2) 0.59017(17) 0.11793(16) 0.0396(8) Uani 1 1 d . . . . .
C84 C 0.8069(3) 0.5548(2) -0.02488(18) 0.0536(10) Uani 1 1 d . . . . .
C85 C 0.8392(5) 0.6065(3) -0.0536(2) 0.0889(18) Uani 1 1 d . . . . .
H85A H 0.886246 0.609293 -0.033936 0.133 Uiso 1 1 calc R U . . .
H85B H 0.859386 0.592568 -0.092263 0.133 Uiso 1 1 calc R U . . .
H85C H 0.792673 0.650862 -0.053086 0.133 Uiso 1 1 calc R U . . .
C86 C 0.8781(4) 0.4855(3) -0.0265(2) 0.0892(18) Uani 1 1 d . . . . .
H86A H 0.924755 0.486776 -0.005607 0.134 Uiso 1 1 calc R U . . .
H86B H 0.856153 0.452227 -0.009829 0.134 Uiso 1 1 calc R U . . .
H86C H 0.899289 0.472851 -0.065283 0.134 Uiso 1 1 calc R U . . .
C87 C 0.7345(3) 0.5531(3) -0.05730(19) 0.0638(12) Uani 1 1 d . . . . .
H87A H 0.688642 0.597765 -0.056164 0.096 Uiso 1 1 calc R U . . .
H87B H 0.755556 0.540437 -0.096049 0.096 Uiso 1 1 calc R U . . .
H87C H 0.712420 0.519813 -0.040594 0.096 Uiso 1 1 calc R U . . .
C88 C 0.5924(2) 0.58673(18) 0.14345(16) 0.0415(8) Uani 1 1 d . . . . .
H88A H 0.592596 0.540951 0.137336 0.050 Uiso 1 1 calc R U . . .
H88B H 0.588462 0.594061 0.184129 0.050 Uiso 1 1 calc R U . . .
C89 C 0.4890(2) 0.70731(18) 0.13227(15) 0.0397(8) Uani 1 1 d . . . . .
C90 C 0.5147(2) 0.63808(17) 0.11951(15) 0.0398(8) Uani 1 1 d . . . . .
C91 C 0.4686(3) 0.61839(18) 0.08353(16) 0.0431(8) Uani 1 1 d . . . . .
H91 H 0.484460 0.571558 0.076350 0.052 Uiso 1 1 calc R U . . .
C92 C 0.3995(3) 0.66412(19) 0.05715(17) 0.0464(9) Uani 1 1 d . . . . .
C93 C 0.3833(3) 0.73260(19) 0.06599(17) 0.0469(9) Uani 1 1 d . . . . .
H93 H 0.339934 0.765309 0.046527 0.056 Uiso 1 1 calc R U . . .
C94 C 0.4274(3) 0.75478(18) 0.10176(16) 0.0425(8) Uani 1 1 d . . . . .
C95 C 0.3431(3) 0.6404(2) 0.0236(2) 0.0548(11) Uani 1 1 d . . . . .
C96 C 0.2971(4) 0.6927(2) -0.0191(2) 0.0676(13) Uani 1 1 d . . . . .
H96A H 0.261757 0.675463 -0.039612 0.101 Uiso 1 1 calc R U . . .
H96B H 0.260829 0.734659 0.000136 0.101 Uiso 1 1 calc R U . . .
H96C H 0.339250 0.701616 -0.045127 0.101 Uiso 1 1 calc R U . . .
C97 C 0.2742(3) 0.6287(3) 0.0658(2) 0.0738(14) Uani 1 1 d . . . . .
H97A H 0.236777 0.613353 0.045539 0.111 Uiso 1 1 calc R U . . .
H97B H 0.302611 0.594405 0.093015 0.111 Uiso 1 1 calc R U . . .
H97C H 0.240212 0.671125 0.085179 0.111 Uiso 1 1 calc R U . . .
C98 C 0.3944(3) 0.5733(2) -0.0066(2) 0.0675(13) Uani 1 1 d . . . . .
H98A H 0.356187 0.559683 -0.027607 0.101 Uiso 1 1 calc R U . . .
H98B H 0.439182 0.579071 -0.032186 0.101 Uiso 1 1 calc R U . . .
H98C H 0.420451 0.538446 0.020815 0.101 Uiso 1 1 calc R U . . .
C99 C 0.4134(3) 0.82937(18) 0.10498(17) 0.0453(9) Uani 1 1 d . . . . .
H99A H 0.414607 0.846026 0.066288 0.054 Uiso 1 1 calc R U . . .
H99B H 0.463326 0.832546 0.121727 0.054 Uiso 1 1 calc R U . . .
C100 C 0.3372(2) 0.90200(18) 0.18918(17) 0.0432(9) Uani 1 1 d . . . . .
C101 C 0.3335(3) 0.87864(18) 0.13652(17) 0.0442(9) Uani 1 1 d . . . . .
C102 C 0.2584(3) 0.90664(19) 0.10994(19) 0.0532(10) Uani 1 1 d . . . . .
H102 H 0.256012 0.890014 0.074195 0.064 Uiso 1 1 calc R U . . .
C103 C 0.1867(3) 0.9580(2) 0.1335(2) 0.0558(11) Uani 1 1 d . . . . .
C104 C 0.1956(3) 0.9837(2) 0.1844(2) 0.0541(10) Uani 1 1 d . . . . .
H104 H 0.148884 1.020711 0.200528 0.065 Uiso 1 1 calc R U . . .
C105 C 0.2691(3) 0.95777(18) 0.21256(17) 0.0453(9) Uani 1 1 d . . . . .
C106 C 0.1023(4) 0.9845(3) 0.1059(3) 0.0789(16) Uani 1 1 d . . . . .
C107 C 0.0517(6) 0.9418(5) 0.1252(6) 0.189(6) Uani 1 1 d . . . . .
H10G H 0.085289 0.894372 0.116201 0.284 Uiso 1 1 calc R U . . .
H10H H 0.038270 0.946867 0.165590 0.284 Uiso 1 1 calc R U . . .
H10I H -0.001460 0.956502 0.106468 0.284 Uiso 1 1 calc R U . . .
C108 C 0.1180(6) 0.9794(7) 0.0441(4) 0.204(7) Uani 1 1 d . . . . .
H10J H 0.151534 0.932458 0.033455 0.306 Uiso 1 1 calc R U . . .
H10K H 0.063296 0.994436 0.027144 0.306 Uiso 1 1 calc R U . . .
H10L H 0.149468 1.008095 0.031053 0.306 Uiso 1 1 calc R U . . .
C109 C 0.0514(4) 1.0565(3) 0.1196(3) 0.101(2) Uani 1 1 d . . . . .
H10M H 0.039748 1.061888 0.160063 0.152 Uiso 1 1 calc R U . . .
H10N H 0.083503 1.084446 0.105843 0.152 Uiso 1 1 calc R U . . .
H10O H -0.002669 1.070787 0.101935 0.152 Uiso 1 1 calc R U . . .
C110 C 0.2770(3) 0.9910(2) 0.26570(18) 0.0494(10) Uani 1 1 d . . . . .
H11C H 0.306496 0.955396 0.292309 0.059 Uiso 1 1 calc R U . . .
H11D H 0.219136 1.016917 0.282792 0.059 Uiso 1 1 calc R U . . .
C111 C 0.4089(3) 1.0209(2) 0.27242(18) 0.0484(9) Uani 1 1 d . . . . .
C112 C 0.3263(3) 1.03854(19) 0.25594(19) 0.0511(10) Uani 1 1 d . . . . .
C113 C 0.2894(3) 1.0999(2) 0.2281(2) 0.0622(12) Uani 1 1 d . . . . .
H113 H 0.233204 1.112036 0.216629 0.075 Uiso 1 1 calc R U . . .
C114 C 0.3332(3) 1.1438(2) 0.2166(3) 0.0715(14) Uani 1 1 d D . . . .
C115 C 0.4148(3) 1.1242(2) 0.2355(2) 0.0649(13) Uani 1 1 d . . . . .
H115 H 0.445128 1.153689 0.229179 0.078 Uiso 1 1 calc R U . . .
C116 C 0.4538(3) 1.0638(2) 0.26303(19) 0.0516(10) Uani 1 1 d . . . . .
C117 C 0.2823(7) 1.2130(5) 0.1998(5) 0.0646(18) Uiso 0.472(8) 1 d D . P B 1
C118 C 0.2104(9) 1.2577(7) 0.2457(6) 0.0898(15) Uiso 0.472(8) 1 d D . P B 1
H11E H 0.180270 1.302625 0.230481 0.135 Uiso 0.472(8) 1 calc R U P B 1
H11F H 0.169702 1.235649 0.255461 0.135 Uiso 0.472(8) 1 calc R U P B 1
H11G H 0.237490 1.262084 0.279030 0.135 Uiso 0.472(8) 1 calc R U P B 1
C119 C 0.3339(9) 1.2546(7) 0.1836(7) 0.0898(15) Uiso 0.472(8) 1 d D . P B 1
H11H H 0.296097 1.299828 0.172969 0.135 Uiso 0.472(8) 1 calc R U P B 1
H11I H 0.365081 1.258136 0.215181 0.135 Uiso 0.472(8) 1 calc R U P B 1
H11J H 0.374534 1.233315 0.152063 0.135 Uiso 0.472(8) 1 calc R U P B 1
C120 C 0.2359(9) 1.2092(8) 0.1503(6) 0.0898(15) Uiso 0.472(8) 1 d D . P B 1
H12A H 0.201571 1.254907 0.138545 0.135 Uiso 0.472(8) 1 calc R U P B 1
H12B H 0.277331 1.185812 0.119714 0.135 Uiso 0.472(8) 1 calc R U P B 1
H12C H 0.198447 1.184255 0.160315 0.135 Uiso 0.472(8) 1 calc R U P B 1
C121 C 0.5465(3) 1.0429(2) 0.27812(19) 0.0521(10) Uani 1 1 d . . . . .
H12D H 0.552871 1.080537 0.297963 0.063 Uiso 1 1 calc R U . . .
H12E H 0.560057 1.003674 0.303562 0.063 Uiso 1 1 calc R U . . .
C122 C 0.6366(3) 0.96011(19) 0.20329(19) 0.0483(9) Uani 1 1 d . . . . .
C123 C 0.6083(3) 1.0246(2) 0.22732(19) 0.0518(10) Uani 1 1 d . . . . .
C124 C 0.6343(3) 1.0730(2) 0.1998(2) 0.0569(11) Uani 1 1 d . . . . .
H124 H 0.617949 1.116151 0.216672 0.068 Uiso 1 1 calc R U . . .
C125 C 0.6826(3) 1.0614(2) 0.1491(2) 0.0602(12) Uani 1 1 d . . . . .
C126 C 0.7029(3) 0.9982(2) 0.1246(2) 0.0543(11) Uani 1 1 d . . . . .
H126 H 0.734001 0.989308 0.089259 0.065 Uiso 1 1 calc R U . . .
C127 C 0.6793(3) 0.94798(19) 0.15003(18) 0.0472(9) Uani 1 1 d . . . . .
C128 C 0.7102(4) 1.1148(2) 0.1186(3) 0.0729(14) Uani 1 1 d . . . . .
C129 C 0.6852(5) 1.1792(3) 0.1533(3) 0.105(2) Uani 1 1 d . . . . .
H12F H 0.708646 1.167863 0.189752 0.158 Uiso 1 1 calc R U . . .
H12G H 0.708033 1.210598 0.134057 0.158 Uiso 1 1 calc R U . . .
H12H H 0.622850 1.200377 0.158427 0.158 Uiso 1 1 calc R U . . .
C130 C 0.8089(4) 1.0879(3) 0.1105(3) 0.0912(18) Uani 1 1 d . . . . .
H13G H 0.832692 1.078850 0.146878 0.137 Uiso 1 1 calc R U . . .
H13H H 0.829458 1.046098 0.088553 0.137 Uiso 1 1 calc R U . . .
H13I H 0.826929 1.121736 0.090789 0.137 Uiso 1 1 calc R U . . .
C131 C 0.6765(6) 1.1280(3) 0.0619(3) 0.113(2) Uani 1 1 d . . . . .
H13J H 0.694204 1.085292 0.041468 0.169 Uiso 1 1 calc R U . . .
H13K H 0.614026 1.148527 0.065857 0.169 Uiso 1 1 calc R U . . .
H13L H 0.699209 1.158747 0.041487 0.169 Uiso 1 1 calc R U . . .
C132 C 0.6881(3) 0.88585(19) 0.11660(18) 0.0493(9) Uani 1 1 d . . . . .
H13M H 0.643781 0.869167 0.132414 0.059 Uiso 1 1 calc R U . . .
H13N H 0.674043 0.900932 0.078183 0.059 Uiso 1 1 calc R U . . .
C133 C 0.6513(6) 0.6512(4) 0.4149(3) 0.054(2) Uiso 0.675(16) 1 d . U P F 1
C134 C 0.6942(7) 0.6050(5) 0.4572(4) 0.082(3) Uiso 0.675(16) 1 d . U P F 1
H13O H 0.704333 0.558704 0.445959 0.123 Uiso 0.675(16) 1 calc R U P F 1
H13P H 0.658590 0.615570 0.492431 0.123 Uiso 0.675(16) 1 calc R U P F 1
H13Q H 0.748867 0.609336 0.462087 0.123 Uiso 0.675(16) 1 calc R U P F 1
C135 C 0.2817(5) 0.7617(4) 0.2136(3) 0.058(2) Uiso 0.650(12) 1 d D U P D 1
C136 C 0.2024(8) 0.7698(7) 0.1904(5) 0.117(4) Uiso 0.650(12) 1 d D U P D 1
H13R H 0.213131 0.759872 0.150414 0.176 Uiso 0.650(12) 1 calc R U P D 1
H13S H 0.162084 0.816341 0.196223 0.176 Uiso 0.650(12) 1 calc R U P D 1
H13T H 0.178326 0.738661 0.208809 0.176 Uiso 0.650(12) 1 calc R U P D 1
C137 C 0.4400(4) 0.9831(3) 0.1183(3) 0.0756(15) Uani 1 1 d . . . . .
C138 C 0.3928(5) 1.0096(4) 0.0693(3) 0.106(2) Uani 1 1 d . . . . .
H13U H 0.409366 0.974246 0.040751 0.159 Uiso 1 1 calc R U . . .
H13V H 0.405824 1.048216 0.054663 0.159 Uiso 1 1 calc R U . . .
H13W H 0.331427 1.023977 0.079702 0.159 Uiso 1 1 calc R U . . .
C139 C 0.8462(9) 0.8622(8) 0.2283(5) 0.078(4) Uiso 0.514(18) 1 d D U P E 1
C140 C 0.9129(10) 0.8826(10) 0.1979(7) 0.112(6) Uiso 0.514(18) 1 d D U P E 1
H14G H 0.889539 0.931289 0.190929 0.168 Uiso 0.514(18) 1 calc R U P E 1
H14H H 0.930986 0.858307 0.162288 0.168 Uiso 0.514(18) 1 calc R U P E 1
H14I H 0.962027 0.871539 0.220303 0.168 Uiso 0.514(18) 1 calc R U P E 1
C141 C 0.5418(4) 1.0215(2) 0.42989(19) 0.0642(13) Uani 1 1 d . . . . .
C142 C 0.6008(4) 1.0489(3) 0.4512(2) 0.0808(16) Uani 1 1 d . . . . .
H14J H 0.646895 1.044991 0.422523 0.121 Uiso 1 1 calc R U . . .
H14K H 0.624964 1.023641 0.484307 0.121 Uiso 1 1 calc R U . . .
H14L H 0.570082 1.096581 0.461053 0.121 Uiso 1 1 calc R U . . .
C143 C 0.7574(6) 0.4354(5) 0.1903(4) 0.065(3) Uiso 0.500(8) 1 d . U P A 1
C144 C 0.7774(11) 0.4016(9) 0.1302(7) 0.118(5) Uiso 0.500(8) 1 d . U P A 1
H14M H 0.732368 0.427399 0.106194 0.178 Uiso 0.500(8) 1 calc R U P A 1
H14N H 0.779566 0.355046 0.133310 0.178 Uiso 0.500(8) 1 calc R U P A 1
H14O H 0.832447 0.401409 0.113998 0.178 Uiso 0.500(8) 1 calc R U P A 1
C153 C 0.3007(6) 1.2057(5) 0.1767(5) 0.0646(18) Uiso 0.528(8) 1 d D . P B 2
C154 C 0.8856(9) 0.4589(7) 0.1935(6) 0.094(4) Uiso 0.500(8) 1 d . U P A 2
H4 H 0.676(2) 0.498(3) 0.363(2) 0.14(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 Co6 2.3785(9) . ?
Co1 O1 2.059(3) . ?
Co1 O2 2.021(3) . ?
Co1 O3 2.053(3) . ?
Co1 O13 1.989(3) . ?
Co1 N1 2.069(4) . ?
Co2 Co5 2.9695(9) . ?
Co2 O3 1.947(3) . ?
Co2 O9 1.986(3) . ?
Co2 O10 1.956(3) . ?
Co2 O13 2.220(2) . ?
Co2 N2 2.084(3) . ?
Co3 O10 1.981(3) . ?
Co3 O11 2.018(3) . ?
Co3 O12 1.973(3) . ?
Co3 O13 2.067(3) . ?
Co3 N3 2.151(4) . ?
Co4 Co5 2.9682(8) . ?
Co4 O1 1.968(3) . ?
Co4 O7 2.003(3) . ?
Co4 O12 1.964(3) . ?
Co4 O13 2.233(2) . ?
Co4 N4 2.068(4) . ?
Co5 O7 1.952(3) . ?
Co5 O8 1.926(3) . ?
Co5 O9 1.966(3) . ?
Co5 O13 2.016(3) . ?
Co6 O2 1.941(3) . ?
Co6 O11 1.924(3) . ?
Co6 N5 2.066(4) . ?
Na1 O4 2.396(3) . ?
Na1 O6 2.313(3) . ?
Na1 O8 2.231(3) . ?
Na1 N6 2.317(8) . ?
Na1 N6A 2.413(12) . ?
Na1 C34 3.041(4) . ?
Na1 C56 3.073(4) . ?
Na1 H4 2.65(6) . ?
O1 C1 1.368(5) . ?
O2 C12 1.378(5) . ?
O3 C23 1.374(4) . ?
O4 C34 1.368(5) . ?
O4 H4 0.960(17) . ?
O5 H5 0.8400 . ?
O5 C45 1.337(5) . ?
O6 C56 1.370(5) . ?
O7 C67 1.372(4) . ?
O8 C78 1.356(4) . ?
O9 C89 1.361(4) . ?
O10 C100 1.367(5) . ?
O11 C111 1.373(5) . ?
O12 C122 1.374(5) . ?
N1 C13E 1.105(17) . ?
N1 C133 1.154(9) . ?
N2 C13A 1.116(13) . ?
N2 C135 1.152(7) . ?
N3 C137 1.155(7) . ?
N4 C13C 1.199(11) . ?
N4 C139 1.146(10) . ?
N5 C141 1.092(6) . ?
N6 C143 1.114(12) . ?
N6A C154 1.293(18) . ?
C1 C2 1.416(6) . ?
C1 C6 1.405(6) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C153 1.472(13) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C153 1.476(12) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C153 1.624(14) . ?
C2 C3 1.389(6) . ?
C2 C66 1.508(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(7) . ?
C4 C5 1.401(7) . ?
C4 C7 1.568(10) . ?
C4 C7A 1.528(14) . ?
C5 H5A 0.9500 . ?
C5 C6 1.402(7) . ?
C6 C11 1.506(6) . ?
C7 C8 1.509(11) . ?
C7 C9 1.534(11) . ?
C7 C10 1.530(11) . ?
C7A C8A 1.534(12) . ?
C7A C9A 1.550(12) . ?
C7A C10A 1.487(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C13 1.534(6) . ?
C12 C13 1.394(6) . ?
C12 C17 1.403(6) . ?
C13 C14 1.401(6) . ?
C13A C13B 1.447(19) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C13C C14A 1.478(15) . ?
C13E C13F 1.51(3) . ?
C13F H13D 0.9800 . ?
C13F H13E 0.9800 . ?
C13F H13F 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.388(6) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C14B C154 1.301(18) . ?
C15 C16 1.399(7) . ?
C15 C18 1.549(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(6) . ?
C17 C22 1.516(6) . ?
C18 C19 1.463(9) . ?
C18 C19A 1.401(16) . ?
C18 C20 1.558(9) . ?
C18 C20A 1.687(16) . ?
C18 C21 1.569(10) . ?
C18 C21A 1.438(16) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C24 1.511(6) . ?
C23 C24 1.390(6) . ?
C23 C28 1.409(5) . ?
C24 C25 1.397(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(6) . ?
C26 C27 1.396(6) . ?
C26 C29 1.576(8) . ?
C26 C29A 1.547(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(5) . ?
C28 C33 1.509(5) . ?
C29 C30 1.494(9) . ?
C29 C31 1.568(9) . ?
C29 C32 1.542(9) . ?
C29A C30A 1.525(12) . ?
C29A C31A 1.514(12) . ?
C29A C32A 1.575(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.521(5) . ?
C34 C35 1.392(6) . ?
C34 C39 1.395(5) . ?
C35 C36 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(5) . ?
C37 C38 1.400(6) . ?
C37 C40 1.533(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 C44 1.522(6) . ?
C40 C41 1.494(7) . ?
C40 C42 1.523(8) . ?
C40 C43 1.545(9) . ?
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 C46 1.506(6) . ?
C45 C46 1.408(6) . ?
C45 C50 1.407(6) . ?
C46 C47 1.400(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.400(7) . ?
C48 C49 1.383(7) . ?
C48 C51 1.532(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(7) . ?
C50 C55 1.513(7) . ?
C51 C52 1.548(12) . ?
C51 C53 1.535(11) . ?
C51 C54 1.436(11) . ?
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 C57 1.531(6) . ?
C56 C57 1.398(6) . ?
C56 C61 1.396(6) . ?
C57 C58 1.388(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.399(6) . ?
C59 C60 1.392(6) . ?
C59 C62 1.514(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(6) . ?
C61 C66 1.513(6) . ?
C62 C63 1.547(7) . ?
C62 C64 1.526(7) . ?
C62 C65 1.512(8) . ?
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 . ?
C67 C68 1.398(5) . ?
C67 C72 1.396(5) . ?
C68 C69 1.386(6) . ?
C68 C132 1.516(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.399(6) . ?
C70 C71 1.399(6) . ?
C70 C73 1.528(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(6) . ?
C72 C77 1.515(5) . ?
C73 C74 1.506(8) . ?
C73 C75 1.555(10) . ?
C73 C76 1.471(8) . ?
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 C79 1.525(5) . ?
C78 C79 1.412(5) . ?
C78 C83 1.406(5) . ?
C79 C80 1.376(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.407(5) . ?
C81 C82 1.389(5) . ?
C81 C84 1.534(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.394(5) . ?
C83 C88 1.523(5) . ?
C84 C85 1.530(7) . ?
C84 C86 1.521(7) . ?
C84 C87 1.518(6) . ?
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 . ?
C88 C90 1.510(5) . ?
C89 C90 1.411(5) . ?
C89 C94 1.397(5) . ?
C90 C91 1.383(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.400(6) . ?
C92 C93 1.402(5) . ?
C92 C95 1.525(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.384(5) . ?
C94 C99 1.522(5) . ?
C95 C96 1.528(6) . ?
C95 C97 1.570(7) . ?
C95 C98 1.536(6) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C101 1.528(6) . ?
C100 C101 1.391(5) . ?
C100 C105 1.405(5) . ?
C101 C102 1.389(6) . ?
C102 H102 0.9500 . ?
C102 C103 1.391(6) . ?
C103 C104 1.398(6) . ?
C103 C106 1.529(7) . ?
C104 H104 0.9500 . ?
C104 C105 1.386(6) . ?
C105 C110 1.518(6) . ?
C106 C107 1.507(11) . ?
C106 C108 1.493(11) . ?
C106 C109 1.486(7) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 C112 1.538(5) . ?
C111 C112 1.395(6) . ?
C111 C116 1.395(5) . ?
C112 C113 1.402(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.406(6) . ?
C114 C115 1.397(7) . ?
C114 C117 1.471(10) . ?
C114 C153 1.564(10) . ?
C115 H115 0.9500 . ?
C115 C116 1.389(7) . ?
C116 C121 1.535(6) . ?
C117 C118 1.609(15) . ?
C117 C119 1.485(14) . ?
C117 C120 1.500(13) . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C121 C123 1.504(6) . ?
C122 C123 1.402(5) . ?
C122 C127 1.402(6) . ?
C123 C124 1.398(6) . ?
C124 H124 0.9500 . ?
C124 C125 1.389(7) . ?
C125 C126 1.395(6) . ?
C125 C128 1.533(6) . ?
C126 H126 0.9500 . ?
C126 C127 1.388(5) . ?
C127 C132 1.523(5) . ?
C128 C129 1.529(8) . ?
C128 C130 1.550(8) . ?
C128 C131 1.502(9) . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C130 H13G 0.9800 . ?
C130 H13H 0.9800 . ?
C130 H13I 0.9800 . ?
C131 H13J 0.9800 . ?
C131 H13K 0.9800 . ?
C131 H13L 0.9800 . ?
C132 H13M 0.9900 . ?
C132 H13N 0.9900 . ?
C133 C134 1.439(12) . ?
C134 H13O 0.9800 . ?
C134 H13P 0.9800 . ?
C134 H13Q 0.9800 . ?
C135 C136 1.445(13) . ?
C136 H13R 0.9800 . ?
C136 H13S 0.9800 . ?
C136 H13T 0.9800 . ?
C137 C138 1.461(9) . ?
C138 H13U 0.9800 . ?
C138 H13V 0.9800 . ?
C138 H13W 0.9800 . ?
C139 C140 1.488(14) . ?
C140 H14G 0.9800 . ?
C140 H14H 0.9800 . ?
C140 H14I 0.9800 . ?
C141 C142 1.462(8) . ?
C142 H14J 0.9800 . ?
C142 H14K 0.9800 . ?
C142 H14L 0.9800 . ?
C143 C144 1.592(19) . ?
C144 H14M 0.9800 . ?
C144 H14N 0.9800 . ?
C144 H14O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 N1 89.51(13) . . ?
O2 Co1 O1 96.75(11) . . ?
O2 Co1 O3 96.35(11) . . ?
O2 Co1 N1 107.00(14) . . ?
O3 Co1 O1 166.56(11) . . ?
O3 Co1 N1 89.52(12) . . ?
O13 Co1 O1 86.35(10) . . ?
O13 Co1 O2 112.99(11) . . ?
O13 Co1 O3 85.79(10) . . ?
O13 Co1 N1 140.01(14) . . ?
O3 Co2 Co5 100.81(8) . . ?
O3 Co2 O9 127.34(11) . . ?
O3 Co2 O10 123.31(11) . . ?
O3 Co2 O13 82.36(10) . . ?
O3 Co2 N2 97.09(12) . . ?
O9 Co2 Co5 41.02(7) . . ?
O9 Co2 O13 81.86(10) . . ?
O9 Co2 N2 98.85(12) . . ?
O10 Co2 Co5 105.24(8) . . ?
O10 Co2 O9 104.48(11) . . ?
O10 Co2 O13 84.08(10) . . ?
O10 Co2 N2 95.86(12) . . ?
O13 Co2 Co5 42.75(7) . . ?
N2 Co2 Co5 137.90(10) . . ?
N2 Co2 O13 179.28(12) . . ?
O10 Co3 O11 95.51(11) . . ?
O10 Co3 O13 87.64(10) . . ?
O10 Co3 N3 87.00(13) . . ?
O11 Co3 O13 114.66(11) . . ?
O11 Co3 N3 105.20(13) . . ?
O12 Co3 O10 168.48(11) . . ?
O12 Co3 O11 95.99(11) . . ?
O12 Co3 O13 87.09(10) . . ?
O12 Co3 N3 90.50(13) . . ?
O13 Co3 N3 140.10(13) . . ?
O1 Co4 Co5 99.12(8) . . ?
O1 Co4 O7 126.01(11) . . ?
O1 Co4 O13 82.27(10) . . ?
O1 Co4 N4 101.21(14) . . ?
O7 Co4 Co5 40.74(7) . . ?
O7 Co4 O13 81.18(10) . . ?
O7 Co4 N4 94.43(14) . . ?
O12 Co4 Co5 104.13(8) . . ?
O12 Co4 O1 125.73(12) . . ?
O12 Co4 O7 102.52(11) . . ?
O12 Co4 O13 82.85(10) . . ?
O12 Co4 N4 97.25(14) . . ?
O13 Co4 Co5 42.76(6) . . ?
N4 Co4 Co5 133.24(12) . . ?
N4 Co4 O13 175.50(13) . . ?
Co4 Co5 Co2 97.05(2) . . ?
O7 Co5 Co2 132.88(8) . . ?
O7 Co5 Co4 42.03(8) . . ?
O7 Co5 O9 145.17(11) . . ?
O7 Co5 O13 88.17(10) . . ?
O8 Co5 Co2 117.05(8) . . ?
O8 Co5 Co4 115.67(8) . . ?
O8 Co5 O7 104.32(11) . . ?
O8 Co5 O9 104.71(11) . . ?
O8 Co5 O13 129.89(11) . . ?
O9 Co5 Co2 41.53(7) . . ?
O9 Co5 Co4 133.43(8) . . ?
O9 Co5 O13 87.79(10) . . ?
O13 Co5 Co2 48.37(7) . . ?
O13 Co5 Co4 48.75(7) . . ?
O2 Co6 Br1 119.34(9) . . ?
O2 Co6 N5 109.09(16) . . ?
O11 Co6 Br1 114.96(9) . . ?
O11 Co6 O2 99.84(12) . . ?
O11 Co6 N5 111.21(14) . . ?
N5 Co6 Br1 102.55(14) . . ?
O4 Na1 N6A 111.8(3) . . ?
O4 Na1 C34 25.84(10) . . ?
O4 Na1 C56 112.46(12) . . ?
O4 Na1 H4 21.2(5) . . ?
O6 Na1 O4 90.12(11) . . ?
O6 Na1 N6 110.5(2) . . ?
O6 Na1 N6A 97.6(3) . . ?
O6 Na1 C34 112.46(12) . . ?
O6 Na1 C56 24.69(10) . . ?
O6 Na1 H4 72.1(10) . . ?
O8 Na1 O4 137.85(13) . . ?
O8 Na1 O6 126.33(12) . . ?
O8 Na1 N6 89.9(2) . . ?
O8 Na1 N6A 86.1(3) . . ?
O8 Na1 C34 120.54(12) . . ?
O8 Na1 C56 108.07(12) . . ?
O8 Na1 H4 158.9(5) . . ?
N6 Na1 O4 96.6(2) . . ?
N6 Na1 C34 76.8(2) . . ?
N6 Na1 C56 96.5(2) . . ?
N6 Na1 H4 92.4(16) . . ?
N6A Na1 C34 95.1(4) . . ?
N6A Na1 C56 79.6(3) . . ?
N6A Na1 H4 102.5(15) . . ?
C34 Na1 C56 130.68(12) . . ?
C34 Na1 H4 40.4(11) . . ?
C56 Na1 H4 92.5(7) . . ?
Co4 O1 Co1 98.34(12) . . ?
C1 O1 Co1 125.1(2) . . ?
C1 O1 Co4 135.6(2) . . ?
Co6 O2 Co1 138.85(15) . . ?
C12 O2 Co1 105.9(2) . . ?
C12 O2 Co6 115.2(2) . . ?
Co2 O3 Co1 99.07(11) . . ?
C23 O3 Co1 128.7(2) . . ?
C23 O3 Co2 131.5(2) . . ?
Na1 O4 H4 95(3) . . ?
C34 O4 Na1 104.4(2) . . ?
C34 O4 H4 117(5) . . ?
C45 O5 H5 109.5 . . ?
C56 O6 Na1 110.5(2) . . ?
Co5 O7 Co4 97.23(11) . . ?
C67 O7 Co4 126.3(2) . . ?
C67 O7 Co5 136.4(2) . . ?
Co5 O8 Na1 131.62(14) . . ?
C78 O8 Co5 100.3(2) . . ?
C78 O8 Na1 127.5(2) . . ?
Co5 O9 Co2 97.45(11) . . ?
C89 O9 Co2 121.3(2) . . ?
C89 O9 Co5 141.2(2) . . ?
Co2 O10 Co3 99.34(12) . . ?
C100 O10 Co2 126.9(2) . . ?
C100 O10 Co3 131.9(2) . . ?
Co6 O11 Co3 135.91(15) . . ?
C111 O11 Co3 104.7(2) . . ?
C111 O11 Co6 119.4(2) . . ?
Co4 O12 Co3 100.49(11) . . ?
C122 O12 Co3 126.6(2) . . ?
C122 O12 Co4 129.8(2) . . ?
Co1 O13 Co2 92.47(10) . . ?
Co1 O13 Co3 117.70(12) . . ?
Co1 O13 Co4 92.21(10) . . ?
Co1 O13 Co5 119.36(13) . . ?
Co2 O13 Co4 175.30(13) . . ?
Co3 O13 Co2 88.79(10) . . ?
Co3 O13 Co4 89.39(9) . . ?
Co5 O13 Co2 88.88(9) . . ?
Co5 O13 Co3 122.94(13) . . ?
Co5 O13 Co4 88.48(10) . . ?
C13E N1 Co1 163.0(11) . . ?
C133 N1 Co1 164.4(5) . . ?
C13A N2 Co2 158.1(11) . . ?
C135 N2 Co2 158.8(5) . . ?
C137 N3 Co3 158.2(4) . . ?
C13C N4 Co4 149.9(7) . . ?
C139 N4 Co4 148.7(8) . . ?
C141 N5 Co6 163.6(5) . . ?
C143 N6 Na1 155.4(8) . . ?
C154 N6A Na1 135.2(11) . . ?
O1 C1 C2 119.1(4) . . ?
O1 C1 C6 121.1(4) . . ?
C6 C1 C2 119.8(4) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C153 C1A H1AA 109.5 . . ?
C153 C1A H1AB 109.5 . . ?
C153 C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C153 C1B H1BA 109.5 . . ?
C153 C1B H1BB 109.5 . . ?
C153 C1B H1BC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C153 C1C H1CA 109.5 . . ?
C153 C1C H1CB 109.5 . . ?
C153 C1C H1CC 109.5 . . ?
C1 C2 C66 119.9(4) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C66 121.0(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 123.0(5) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.1(5) . . ?
C3 C4 C7 121.4(5) . . ?
C3 C4 C7A 119.5(6) . . ?
C5 C4 C7 120.7(5) . . ?
C5 C4 C7A 122.9(6) . . ?
C4 C5 H5A 118.7 . . ?
C4 C5 C6 122.6(4) . . ?
C6 C5 H5A 118.7 . . ?
C1 C6 C11 121.9(4) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C11 119.5(4) . . ?
C8 C7 C4 113.0(8) . . ?
C8 C7 C9 104.8(8) . . ?
C8 C7 C10 108.2(8) . . ?
C9 C7 C4 113.6(8) . . ?
C10 C7 C4 107.0(7) . . ?
C10 C7 C9 110.2(8) . . ?
C4 C7A C8A 101.4(9) . . ?
C4 C7A C9A 110.5(9) . . ?
C8A C7A C9A 108.6(10) . . ?
C10A C7A C4 117.0(10) . . ?
C10A C7A C8A 112.0(10) . . ?
C10A C7A C9A 107.2(10) . . ?
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 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 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 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C6 C11 H11A 109.1 . . ?
C6 C11 H11B 109.1 . . ?
C6 C11 C13 112.3(3) . . ?
H11A C11 H11B 107.9 . . ?
C13 C11 H11A 109.1 . . ?
C13 C11 H11B 109.1 . . ?
O2 C12 C13 119.8(4) . . ?
O2 C12 C17 118.9(4) . . ?
C13 C12 C17 121.3(4) . . ?
C12 C13 C11 120.2(4) . . ?
C12 C13 C14 118.4(4) . . ?
C14 C13 C11 121.3(4) . . ?
N2 C13A C13B 174(2) . . ?
C13A C13B H13A 109.5 . . ?
C13A C13B H13B 109.5 . . ?
C13A C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
N4 C13C C14A 174.5(15) . . ?
N1 C13E C13F 170(2) . . ?
C13E C13F H13D 109.5 . . ?
C13E C13F H13E 109.5 . . ?
C13E C13F H13F 109.5 . . ?
H13D C13F H13E 109.5 . . ?
H13D C13F H13F 109.5 . . ?
H13E C13F H13F 109.5 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.3(4) . . ?
C15 C14 H14 118.9 . . ?
C13C C14A H14A 109.5 . . ?
C13C C14A H14B 109.5 . . ?
C13C C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C154 C14B H14D 109.5 . . ?
C154 C14B H14E 109.5 . . ?
C154 C14B H14F 109.5 . . ?
C14 C15 C16 117.3(4) . . ?
C14 C15 C18 122.6(4) . . ?
C16 C15 C18 120.1(4) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.8(4) . . ?
C17 C16 H16 118.6 . . ?
C12 C17 C22 120.8(4) . . ?
C16 C17 C12 118.0(4) . . ?
C16 C17 C22 121.2(4) . . ?
C15 C18 C20 109.3(5) . . ?
C15 C18 C20A 103.4(10) . . ?
C15 C18 C21 109.9(5) . . ?
C19 C18 C15 114.7(5) . . ?
C19 C18 C20 112.2(6) . . ?
C19 C18 C21 105.3(6) . . ?
C19A C18 C15 111.8(11) . . ?
C19A C18 C20A 98.0(12) . . ?
C19A C18 C21A 126.9(14) . . ?
C20 C18 C21 105.1(5) . . ?
C21A C18 C15 111.7(11) . . ?
C21A C18 C20A 100.2(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19A H19D 109.5 . . ?
C18 C19A H19E 109.5 . . ?
C18 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C20A H20D 109.5 . . ?
C18 C20A H20E 109.5 . . ?
C18 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21A H21D 109.5 . . ?
C18 C21A H21E 109.5 . . ?
C18 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C17 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C22 C17 113.1(4) . . ?
C24 C22 H22A 109.0 . . ?
C24 C22 H22B 109.0 . . ?
O3 C23 C24 121.4(3) . . ?
O3 C23 C28 118.2(3) . . ?
C24 C23 C28 120.4(3) . . ?
C23 C24 C22 122.2(4) . . ?
C23 C24 C25 119.0(4) . . ?
C25 C24 C22 118.8(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.3(4) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 117.3(4) . . ?
C25 C26 C29 121.3(4) . . ?
C25 C26 C29A 119.1(5) . . ?
C27 C26 C29 120.5(4) . . ?
C27 C26 C29A 122.1(5) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.5(4) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C33 119.9(3) . . ?
C27 C28 C23 118.5(4) . . ?
C27 C28 C33 121.6(3) . . ?
C30 C29 C26 113.2(6) . . ?
C30 C29 C31 107.1(6) . . ?
C30 C29 C32 114.5(7) . . ?
C31 C29 C26 110.0(6) . . ?
C32 C29 C26 107.1(6) . . ?
C32 C29 C31 104.7(7) . . ?
C26 C29A C32A 109.2(8) . . ?
C30A C29A C26 101.4(8) . . ?
C30A C29A C32A 106.7(10) . . ?
C31A C29A C26 116.1(9) . . ?
C31A C29A C30A 109.5(9) . . ?
C31A C29A C32A 112.9(10) . . ?
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 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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 . . ?
C29A C31A H31D 109.5 . . ?
C29A C31A H31E 109.5 . . ?
C29A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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 . . ?
C29A C32A H32D 109.5 . . ?
C29A C32A H32E 109.5 . . ?
C29A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C28 C33 H33A 108.7 . . ?
C28 C33 H33B 108.7 . . ?
C28 C33 C35 114.2(3) . . ?
H33A C33 H33B 107.6 . . ?
C35 C33 H33A 108.7 . . ?
C35 C33 H33B 108.7 . . ?
O4 C34 Na1 49.76(17) . . ?
O4 C34 C35 117.2(3) . . ?
O4 C34 C39 122.1(4) . . ?
C35 C34 Na1 93.8(2) . . ?
C35 C34 C39 120.8(4) . . ?
C39 C34 Na1 123.4(3) . . ?
C34 C35 C33 120.9(3) . . ?
C36 C35 C33 120.3(4) . . ?
C36 C35 C34 118.8(3) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.5(4) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 116.9(4) . . ?
C36 C37 C40 122.4(4) . . ?
C38 C37 C40 120.7(3) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 C37 122.7(4) . . ?
C39 C38 H38 118.6 . . ?
C34 C39 C44 121.8(4) . . ?
C38 C39 C34 118.2(4) . . ?
C38 C39 C44 120.0(4) . . ?
C37 C40 C43 108.9(5) . . ?
C41 C40 C37 113.4(4) . . ?
C41 C40 C42 109.5(5) . . ?
C41 C40 C43 107.8(5) . . ?
C42 C40 C37 108.9(4) . . ?
C42 C40 C43 108.1(6) . . ?
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 . . ?
C39 C44 H44A 108.7 . . ?
C39 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C46 C44 C39 114.2(3) . . ?
C46 C44 H44A 108.7 . . ?
C46 C44 H44B 108.7 . . ?
O5 C45 C46 119.7(4) . . ?
O5 C45 C50 120.8(4) . . ?
C50 C45 C46 119.6(4) . . ?
C45 C46 C44 120.9(4) . . ?
C47 C46 C44 119.8(4) . . ?
C47 C46 C45 119.3(4) . . ?
C46 C47 H47 118.6 . . ?
C48 C47 C46 122.8(5) . . ?
C48 C47 H47 118.6 . . ?
C47 C48 C51 119.9(5) . . ?
C49 C48 C47 116.0(5) . . ?
C49 C48 C51 124.0(5) . . ?
C48 C49 H49 118.0 . . ?
C48 C49 C50 124.1(5) . . ?
C50 C49 H49 118.0 . . ?
C45 C50 C55 119.7(4) . . ?
C49 C50 C45 118.2(4) . . ?
C49 C50 C55 122.0(4) . . ?
C48 C51 C52 111.2(6) . . ?
C48 C51 C53 108.7(6) . . ?
C53 C51 C52 102.8(8) . . ?
C54 C51 C48 114.2(6) . . ?
C54 C51 C52 102.3(8) . . ?
C54 C51 C53 116.9(8) . . ?
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 . . ?
C50 C55 H55A 107.6 . . ?
C50 C55 H55B 107.6 . . ?
C50 C55 C57 118.7(4) . . ?
H55A C55 H55B 107.1 . . ?
C57 C55 H55A 107.6 . . ?
C57 C55 H55B 107.6 . . ?
O6 C56 Na1 44.84(18) . . ?
O6 C56 C57 122.0(4) . . ?
O6 C56 C61 117.7(4) . . ?
C57 C56 Na1 124.5(3) . . ?
C61 C56 Na1 98.6(3) . . ?
C61 C56 C57 120.3(4) . . ?
C56 C57 C55 121.8(4) . . ?
C58 C57 C55 119.5(4) . . ?
C58 C57 C56 118.5(4) . . ?
C57 C58 H58 118.5 . . ?
C57 C58 C59 123.0(4) . . ?
C59 C58 H58 118.5 . . ?
C58 C59 C62 122.4(4) . . ?
C60 C59 C58 116.7(4) . . ?
C60 C59 C62 120.8(4) . . ?
C59 C60 H60 118.9 . . ?
C59 C60 C61 122.3(4) . . ?
C61 C60 H60 118.9 . . ?
C56 C61 C66 120.5(4) . . ?
C60 C61 C56 119.2(4) . . ?
C60 C61 C66 120.2(4) . . ?
C59 C62 C63 110.9(4) . . ?
C59 C62 C64 109.0(4) . . ?
C64 C62 C63 109.1(5) . . ?
C65 C62 C59 112.7(4) . . ?
C65 C62 C63 105.4(4) . . ?
C65 C62 C64 109.6(5) . . ?
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 . . ?
C2 C66 C61 113.8(3) . . ?
C2 C66 H66A 108.8 . . ?
C2 C66 H66B 108.8 . . ?
C61 C66 H66A 108.8 . . ?
C61 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
O7 C67 C68 119.1(3) . . ?
O7 C67 C72 120.5(3) . . ?
C72 C67 C68 120.4(4) . . ?
C67 C68 C132 121.3(3) . . ?
C69 C68 C67 118.4(4) . . ?
C69 C68 C132 119.7(4) . . ?
C68 C69 H69 118.3 . . ?
C68 C69 C70 123.3(4) . . ?
C70 C69 H69 118.3 . . ?
C69 C70 C73 121.3(4) . . ?
C71 C70 C69 115.8(4) . . ?
C71 C70 C73 122.8(4) . . ?
C70 C71 H71 118.4 . . ?
C72 C71 C70 123.1(4) . . ?
C72 C71 H71 118.4 . . ?
C67 C72 C77 120.4(3) . . ?
C71 C72 C67 118.8(4) . . ?
C71 C72 C77 120.3(4) . . ?
C70 C73 C75 108.4(5) . . ?
C74 C73 C70 110.4(5) . . ?
C74 C73 C75 105.3(6) . . ?
C76 C73 C70 114.2(5) . . ?
C76 C73 C74 113.4(6) . . ?
C76 C73 C75 104.4(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 . . ?
C72 C77 H77A 109.8 . . ?
C72 C77 H77B 109.8 . . ?
C72 C77 C79 109.5(3) . . ?
H77A C77 H77B 108.2 . . ?
C79 C77 H77A 109.8 . . ?
C79 C77 H77B 109.8 . . ?
O8 C78 C79 121.2(3) . . ?
O8 C78 C83 120.5(3) . . ?
C83 C78 C79 118.2(3) . . ?
C78 C79 C77 120.4(3) . . ?
C80 C79 C77 119.3(4) . . ?
C80 C79 C78 120.1(4) . . ?
C79 C80 H80 118.6 . . ?
C79 C80 C81 122.8(4) . . ?
C81 C80 H80 118.6 . . ?
C80 C81 C84 120.0(3) . . ?
C82 C81 C80 116.1(4) . . ?
C82 C81 C84 123.9(4) . . ?
C81 C82 H82 118.5 . . ?
C81 C82 C83 122.9(4) . . ?
C83 C82 H82 118.5 . . ?
C78 C83 C88 120.4(3) . . ?
C82 C83 C78 119.8(3) . . ?
C82 C83 C88 119.8(3) . . ?
C85 C84 C81 110.6(3) . . ?
C86 C84 C81 108.5(4) . . ?
C86 C84 C85 109.9(5) . . ?
C87 C84 C81 111.5(4) . . ?
C87 C84 C85 106.8(4) . . ?
C87 C84 C86 109.6(4) . . ?
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 . . ?
C83 C88 H88A 108.9 . . ?
C83 C88 H88B 108.9 . . ?
H88A C88 H88B 107.8 . . ?
C90 C88 C83 113.2(3) . . ?
C90 C88 H88A 108.9 . . ?
C90 C88 H88B 108.9 . . ?
O9 C89 C90 121.1(3) . . ?
O9 C89 C94 119.6(3) . . ?
C94 C89 C90 119.4(3) . . ?
C89 C90 C88 120.7(3) . . ?
C91 C90 C88 120.6(3) . . ?
C91 C90 C89 118.6(3) . . ?
C90 C91 H91 118.4 . . ?
C90 C91 C92 123.2(3) . . ?
C92 C91 H91 118.4 . . ?
C91 C92 C93 115.7(4) . . ?
C91 C92 C95 121.7(3) . . ?
C93 C92 C95 122.5(4) . . ?
C92 C93 H93 118.5 . . ?
C94 C93 C92 123.0(4) . . ?
C94 C93 H93 118.5 . . ?
C89 C94 C99 120.3(3) . . ?
C93 C94 C89 119.1(3) . . ?
C93 C94 C99 120.5(4) . . ?
C92 C95 C96 112.2(3) . . ?
C92 C95 C97 107.4(4) . . ?
C92 C95 C98 111.8(4) . . ?
C96 C95 C97 108.3(4) . . ?
C96 C95 C98 108.9(4) . . ?
C98 C95 C97 108.2(4) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C94 C99 H99A 107.3 . . ?
C94 C99 H99B 107.3 . . ?
C94 C99 C101 120.3(3) . . ?
H99A C99 H99B 106.9 . . ?
C101 C99 H99A 107.3 . . ?
C101 C99 H99B 107.3 . . ?
O10 C100 C101 119.9(3) . . ?
O10 C100 C105 120.0(3) . . ?
C101 C100 C105 120.2(4) . . ?
C100 C101 C99 120.8(4) . . ?
C102 C101 C99 119.7(4) . . ?
C102 C101 C100 119.1(4) . . ?
C101 C102 H102 118.7 . . ?
C101 C102 C103 122.6(4) . . ?
C103 C102 H102 118.7 . . ?
C102 C103 C104 116.3(4) . . ?
C102 C103 C106 122.1(4) . . ?
C104 C103 C106 121.6(4) . . ?
C103 C104 H104 118.4 . . ?
C105 C104 C103 123.3(4) . . ?
C105 C104 H104 118.4 . . ?
C100 C105 C110 121.2(4) . . ?
C104 C105 C100 118.1(4) . . ?
C104 C105 C110 120.7(4) . . ?
C107 C106 C103 108.2(5) . . ?
C108 C106 C103 110.5(5) . . ?
C108 C106 C107 108.9(8) . . ?
C109 C106 C103 112.5(4) . . ?
C109 C106 C107 109.6(7) . . ?
C109 C106 C108 107.1(7) . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C106 C109 H10M 109.5 . . ?
C106 C109 H10N 109.5 . . ?
C106 C109 H10O 109.5 . . ?
H10M C109 H10N 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C105 C110 H11C 109.0 . . ?
C105 C110 H11D 109.0 . . ?
C105 C110 C112 113.0(3) . . ?
H11C C110 H11D 107.8 . . ?
C112 C110 H11C 109.0 . . ?
C112 C110 H11D 109.0 . . ?
O11 C111 C112 119.1(3) . . ?
O11 C111 C116 119.6(4) . . ?
C116 C111 C112 121.3(4) . . ?
C111 C112 C110 121.3(4) . . ?
C111 C112 C113 118.7(4) . . ?
C113 C112 C110 119.9(4) . . ?
C112 C113 H113 119.1 . . ?
C112 C113 C114 121.8(4) . . ?
C114 C113 H113 119.1 . . ?
C113 C114 C117 116.9(6) . . ?
C113 C114 C153 122.7(5) . . ?
C115 C114 C113 116.8(4) . . ?
C115 C114 C117 124.2(5) . . ?
C115 C114 C153 119.8(5) . . ?
C114 C115 H115 118.4 . . ?
C116 C115 C114 123.2(4) . . ?
C116 C115 H115 118.4 . . ?
C111 C116 C121 121.4(4) . . ?
C115 C116 C111 118.2(4) . . ?
C115 C116 C121 120.3(4) . . ?
C114 C117 C118 115.9(9) . . ?
C114 C117 C119 113.8(9) . . ?
C114 C117 C120 108.4(9) . . ?
C119 C117 C118 104.7(10) . . ?
C119 C117 C120 107.4(10) . . ?
C120 C117 C118 106.1(9) . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11E C118 H11F 109.5 . . ?
H11E C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
H11H C119 H11I 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C116 C121 H12D 109.3 . . ?
C116 C121 H12E 109.3 . . ?
H12D C121 H12E 107.9 . . ?
C123 C121 C116 111.8(4) . . ?
C123 C121 H12D 109.3 . . ?
C123 C121 H12E 109.3 . . ?
O12 C122 C123 119.4(4) . . ?
O12 C122 C127 119.8(3) . . ?
C123 C122 C127 120.6(4) . . ?
C122 C123 C121 121.4(4) . . ?
C124 C123 C121 120.9(4) . . ?
C124 C123 C122 117.5(4) . . ?
C123 C124 H124 118.2 . . ?
C125 C124 C123 123.5(4) . . ?
C125 C124 H124 118.2 . . ?
C124 C125 C126 116.6(4) . . ?
C124 C125 C128 123.4(4) . . ?
C126 C125 C128 119.9(4) . . ?
C125 C126 H126 118.7 . . ?
C127 C126 C125 122.6(4) . . ?
C127 C126 H126 118.7 . . ?
C122 C127 C132 121.2(3) . . ?
C126 C127 C122 118.7(4) . . ?
C126 C127 C132 119.5(4) . . ?
C125 C128 C130 109.0(4) . . ?
C129 C128 C125 111.7(5) . . ?
C129 C128 C130 105.1(5) . . ?
C131 C128 C125 110.3(5) . . ?
C131 C128 C129 112.7(5) . . ?
C131 C128 C130 107.7(6) . . ?
C128 C129 H12F 109.5 . . ?
C128 C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12F C129 H12G 109.5 . . ?
H12F C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C128 C130 H13G 109.5 . . ?
C128 C130 H13H 109.5 . . ?
C128 C130 H13I 109.5 . . ?
H13G C130 H13H 109.5 . . ?
H13G C130 H13I 109.5 . . ?
H13H C130 H13I 109.5 . . ?
C128 C131 H13J 109.5 . . ?
C128 C131 H13K 109.5 . . ?
C128 C131 H13L 109.5 . . ?
H13J C131 H13K 109.5 . . ?
H13J C131 H13L 109.5 . . ?
H13K C131 H13L 109.5 . . ?
C68 C132 C127 119.9(4) . . ?
C68 C132 H13M 107.4 . . ?
C68 C132 H13N 107.4 . . ?
C127 C132 H13M 107.4 . . ?
C127 C132 H13N 107.4 . . ?
H13M C132 H13N 106.9 . . ?
N1 C133 C134 178.3(8) . . ?
C133 C134 H13O 109.5 . . ?
C133 C134 H13P 109.5 . . ?
C133 C134 H13Q 109.5 . . ?
H13O C134 H13P 109.5 . . ?
H13O C134 H13Q 109.5 . . ?
H13P C134 H13Q 109.5 . . ?
N2 C135 C136 177.4(10) . . ?
C135 C136 H13R 109.5 . . ?
C135 C136 H13S 109.5 . . ?
C135 C136 H13T 109.5 . . ?
H13R C136 H13S 109.5 . . ?
H13R C136 H13T 109.5 . . ?
H13S C136 H13T 109.5 . . ?
N3 C137 C138 176.1(6) . . ?
C137 C138 H13U 109.5 . . ?
C137 C138 H13V 109.5 . . ?
C137 C138 H13W 109.5 . . ?
H13U C138 H13V 109.5 . . ?
H13U C138 H13W 109.5 . . ?
H13V C138 H13W 109.5 . . ?
N4 C139 C140 171.9(15) . . ?
C139 C140 H14G 109.5 . . ?
C139 C140 H14H 109.5 . . ?
C139 C140 H14I 109.5 . . ?
H14G C140 H14H 109.5 . . ?
H14G C140 H14I 109.5 . . ?
H14H C140 H14I 109.5 . . ?
N5 C141 C142 177.0(6) . . ?
C141 C142 H14J 109.5 . . ?
C141 C142 H14K 109.5 . . ?
C141 C142 H14L 109.5 . . ?
H14J C142 H14K 109.5 . . ?
H14J C142 H14L 109.5 . . ?
H14K C142 H14L 109.5 . . ?
N6 C143 C144 151.3(12) . . ?
C143 C144 H14M 109.5 . . ?
C143 C144 H14N 109.5 . . ?
C143 C144 H14O 109.5 . . ?
H14M C144 H14N 109.5 . . ?
H14M C144 H14O 109.5 . . ?
H14N C144 H14O 109.5 . . ?
C1A C153 C1B 109.4(9) . . ?
C1A C153 C1C 103.8(9) . . ?
C1A C153 C114 115.9(8) . . ?
C1B C153 C1C 111.5(9) . . ?
C1B C153 C114 114.4(8) . . ?
C114 C153 C1C 101.0(8) . . ?
N6A C154 C14B 175.3(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 105.2(4) . . . . ?
Co1 O1 C1 C6 -71.3(4) . . . . ?
Co1 O2 C12 C13 88.5(4) . . . . ?
Co1 O2 C12 C17 -89.2(4) . . . . ?
Co1 O3 C23 C24 70.6(5) . . . . ?
Co1 O3 C23 C28 -107.6(4) . . . . ?
Co2 O3 C23 C24 -121.4(4) . . . . ?
Co2 O3 C23 C28 60.4(5) . . . . ?
Co2 O9 C89 C90 -117.5(3) . . . . ?
Co2 O9 C89 C94 64.1(4) . . . . ?
Co2 O10 C100 C101 -59.2(4) . . . . ?
Co2 O10 C100 C105 122.0(3) . . . . ?
Co3 O10 C100 C101 101.7(4) . . . . ?
Co3 O10 C100 C105 -77.1(4) . . . . ?
Co3 O11 C111 C112 88.4(4) . . . . ?
Co3 O11 C111 C116 -88.1(4) . . . . ?
Co3 O12 C122 C123 80.1(5) . . . . ?
Co3 O12 C122 C127 -94.2(4) . . . . ?
Co4 O1 C1 C2 -61.1(5) . . . . ?
Co4 O1 C1 C6 122.4(4) . . . . ?
Co4 O7 C67 C68 -66.2(4) . . . . ?
Co4 O7 C67 C72 114.8(3) . . . . ?
Co4 O12 C122 C123 -123.6(4) . . . . ?
Co4 O12 C122 C127 62.1(5) . . . . ?
Co5 O7 C67 C68 110.8(4) . . . . ?
Co5 O7 C67 C72 -68.2(5) . . . . ?
Co5 O8 C78 C79 89.8(3) . . . . ?
Co5 O8 C78 C83 -88.8(3) . . . . ?
Co5 O9 C89 C90 58.4(5) . . . . ?
Co5 O9 C89 C94 -120.1(4) . . . . ?
Co6 O2 C12 C13 -94.4(4) . . . . ?
Co6 O2 C12 C17 87.9(4) . . . . ?
Co6 O11 C111 C112 -91.7(4) . . . . ?
Co6 O11 C111 C116 91.7(4) . . . . ?
Na1 O4 C34 C35 -70.2(4) . . . . ?
Na1 O4 C34 C39 108.7(4) . . . . ?
Na1 O6 C56 C57 -108.6(4) . . . . ?
Na1 O6 C56 C61 73.3(4) . . . . ?
Na1 O8 C78 C79 -98.6(4) . . . . ?
Na1 O8 C78 C83 82.8(4) . . . . ?
Na1 N6 C143 C144 113(3) . . . . ?
Na1 C34 C35 C33 -52.4(4) . . . . ?
Na1 C34 C35 C36 129.8(3) . . . . ?
Na1 C34 C39 C38 -116.1(4) . . . . ?
Na1 C34 C39 C44 65.8(5) . . . . ?
Na1 C56 C57 C55 -58.8(5) . . . . ?
Na1 C56 C57 C58 125.8(4) . . . . ?
Na1 C56 C61 C60 -136.7(3) . . . . ?
Na1 C56 C61 C66 47.1(4) . . . . ?
O1 C1 C2 C3 -176.2(4) . . . . ?
O1 C1 C2 C66 0.4(6) . . . . ?
O1 C1 C6 C5 177.1(4) . . . . ?
O1 C1 C6 C11 0.0(6) . . . . ?
O2 C12 C13 C11 -1.6(6) . . . . ?
O2 C12 C13 C14 -177.4(4) . . . . ?
O2 C12 C17 C16 176.3(4) . . . . ?
O2 C12 C17 C22 -0.2(6) . . . . ?
O3 C23 C24 C22 -2.8(6) . . . . ?
O3 C23 C24 C25 178.7(4) . . . . ?
O3 C23 C28 C27 -178.8(4) . . . . ?
O3 C23 C28 C33 1.9(6) . . . . ?
O4 C34 C35 C33 -6.3(5) . . . . ?
O4 C34 C35 C36 175.8(3) . . . . ?
O4 C34 C39 C38 -176.1(4) . . . . ?
O4 C34 C39 C44 5.8(6) . . . . ?
O5 C45 C46 C44 -2.3(6) . . . . ?
O5 C45 C46 C47 177.9(4) . . . . ?
O5 C45 C50 C49 -177.5(4) . . . . ?
O5 C45 C50 C55 6.2(6) . . . . ?
O6 C56 C57 C55 -4.6(6) . . . . ?
O6 C56 C57 C58 180.0(4) . . . . ?
O6 C56 C61 C60 -179.8(4) . . . . ?
O6 C56 C61 C66 4.0(6) . . . . ?
O7 C67 C68 C69 178.8(4) . . . . ?
O7 C67 C68 C132 -10.2(6) . . . . ?
O7 C67 C72 C71 -177.3(4) . . . . ?
O7 C67 C72 C77 11.0(6) . . . . ?
O8 C78 C79 C77 -2.4(5) . . . . ?
O8 C78 C79 C80 -179.1(3) . . . . ?
O8 C78 C83 C82 178.2(3) . . . . ?
O8 C78 C83 C88 -1.2(5) . . . . ?
O9 C89 C90 C88 -10.4(5) . . . . ?
O9 C89 C90 C91 171.2(3) . . . . ?
O9 C89 C94 C93 -171.3(3) . . . . ?
O9 C89 C94 C99 12.7(5) . . . . ?
O10 C100 C101 C99 -12.9(5) . . . . ?
O10 C100 C101 C102 174.7(3) . . . . ?
O10 C100 C105 C104 -174.5(3) . . . . ?
O10 C100 C105 C110 8.3(5) . . . . ?
O11 C111 C112 C110 2.9(6) . . . . ?
O11 C111 C112 C113 -174.7(4) . . . . ?
O11 C111 C116 C115 174.9(4) . . . . ?
O11 C111 C116 C121 0.0(6) . . . . ?
O12 C122 C123 C121 -7.9(6) . . . . ?
O12 C122 C123 C124 177.2(4) . . . . ?
O12 C122 C127 C126 -177.3(4) . . . . ?
O12 C122 C127 C132 11.8(6) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C1 C2 C66 C61 -167.2(4) . . . . ?
C1 C6 C11 C13 91.2(5) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
C2 C1 C6 C11 -176.5(4) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
C2 C3 C4 C7 169.2(6) . . . . ?
C2 C3 C4 C7A -172.6(6) . . . . ?
C3 C2 C66 C61 9.3(6) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C3 C4 C7 C8 8.9(10) . . . . ?
C3 C4 C7 C9 -110.2(8) . . . . ?
C3 C4 C7 C10 127.9(8) . . . . ?
C3 C4 C7A C8A -75.8(9) . . . . ?
C3 C4 C7A C9A 169.2(8) . . . . ?
C3 C4 C7A C10A 46.2(12) . . . . ?
C4 C5 C6 C1 -1.7(7) . . . . ?
C4 C5 C6 C11 175.5(5) . . . . ?
C5 C4 C7 C8 178.4(7) . . . . ?
C5 C4 C7 C9 59.3(9) . . . . ?
C5 C4 C7 C10 -62.6(9) . . . . ?
C5 C4 C7A C8A 112.8(9) . . . . ?
C5 C4 C7A C9A -2.2(12) . . . . ?
C5 C4 C7A C10A -125.2(9) . . . . ?
C5 C6 C11 C13 -85.9(5) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
C6 C1 C2 C66 176.9(4) . . . . ?
C6 C11 C13 C12 -104.0(5) . . . . ?
C6 C11 C13 C14 71.7(5) . . . . ?
C7 C4 C5 C6 -168.2(6) . . . . ?
C7A C4 C5 C6 173.3(6) . . . . ?
C11 C13 C14 C15 -175.4(4) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C12 C17 C22 C24 105.7(5) . . . . ?
C13 C12 C17 C16 -1.3(6) . . . . ?
C13 C12 C17 C22 -177.8(4) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C13 C14 C15 C18 -177.9(5) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C14 C15 C18 C19 3.7(9) . . . . ?
C14 C15 C18 C19A 59.5(13) . . . . ?
C14 C15 C18 C20 -123.2(6) . . . . ?
C14 C15 C18 C20A -44.9(10) . . . . ?
C14 C15 C18 C21 122.0(6) . . . . ?
C14 C15 C18 C21A -151.8(11) . . . . ?
C15 C16 C17 C12 1.9(7) . . . . ?
C15 C16 C17 C22 178.4(4) . . . . ?
C16 C15 C18 C19 -174.3(6) . . . . ?
C16 C15 C18 C19A -118.5(11) . . . . ?
C16 C15 C18 C20 58.8(7) . . . . ?
C16 C15 C18 C20A 137.0(9) . . . . ?
C16 C15 C18 C21 -56.0(7) . . . . ?
C16 C15 C18 C21A 30.2(13) . . . . ?
C16 C17 C22 C24 -70.7(5) . . . . ?
C17 C12 C13 C11 176.1(4) . . . . ?
C17 C12 C13 C14 0.3(6) . . . . ?
C17 C22 C24 C23 -86.8(5) . . . . ?
C17 C22 C24 C25 91.8(5) . . . . ?
C18 C15 C16 C17 176.8(5) . . . . ?
C22 C24 C25 C26 -177.2(5) . . . . ?
C23 C24 C25 C26 1.4(8) . . . . ?
C23 C28 C33 C35 163.3(4) . . . . ?
C24 C23 C28 C27 3.0(6) . . . . ?
C24 C23 C28 C33 -176.3(4) . . . . ?
C24 C25 C26 C27 0.5(8) . . . . ?
C24 C25 C26 C29 169.5(5) . . . . ?
C24 C25 C26 C29A -165.4(6) . . . . ?
C25 C26 C27 C28 -0.6(8) . . . . ?
C25 C26 C29 C30 -92.9(7) . . . . ?
C25 C26 C29 C31 26.8(8) . . . . ?
C25 C26 C29 C32 140.0(7) . . . . ?
C25 C26 C29A C30A -61.4(9) . . . . ?
C25 C26 C29A C31A 57.2(11) . . . . ?
C25 C26 C29A C32A -173.8(8) . . . . ?
C26 C27 C28 C23 -1.1(7) . . . . ?
C26 C27 C28 C33 178.2(4) . . . . ?
C27 C26 C29 C30 75.8(7) . . . . ?
C27 C26 C29 C31 -164.5(6) . . . . ?
C27 C26 C29 C32 -51.3(8) . . . . ?
C27 C26 C29A C30A 133.5(8) . . . . ?
C27 C26 C29A C31A -107.9(9) . . . . ?
C27 C26 C29A C32A 21.1(11) . . . . ?
C27 C28 C33 C35 -16.0(6) . . . . ?
C28 C23 C24 C22 175.4(4) . . . . ?
C28 C23 C24 C25 -3.2(6) . . . . ?
C28 C33 C35 C34 -72.4(5) . . . . ?
C28 C33 C35 C36 105.4(4) . . . . ?
C29 C26 C27 C28 -169.8(5) . . . . ?
C29A C26 C27 C28 164.8(6) . . . . ?
C33 C35 C36 C37 -177.4(4) . . . . ?
C34 C35 C36 C37 0.5(6) . . . . ?
C34 C39 C44 C46 -81.6(5) . . . . ?
C35 C34 C39 C38 2.8(6) . . . . ?
C35 C34 C39 C44 -175.3(4) . . . . ?
C35 C36 C37 C38 2.4(6) . . . . ?
C35 C36 C37 C40 -178.1(4) . . . . ?
C36 C37 C38 C39 -2.8(6) . . . . ?
C36 C37 C40 C41 1.6(6) . . . . ?
C36 C37 C40 C42 -120.7(5) . . . . ?
C36 C37 C40 C43 121.6(5) . . . . ?
C37 C38 C39 C34 0.2(6) . . . . ?
C37 C38 C39 C44 178.3(4) . . . . ?
C38 C37 C40 C41 -179.0(4) . . . . ?
C38 C37 C40 C42 58.8(6) . . . . ?
C38 C37 C40 C43 -58.9(6) . . . . ?
C38 C39 C44 C46 100.4(4) . . . . ?
C39 C34 C35 C33 174.7(3) . . . . ?
C39 C34 C35 C36 -3.1(6) . . . . ?
C39 C44 C46 C45 92.2(5) . . . . ?
C39 C44 C46 C47 -87.9(5) . . . . ?
C40 C37 C38 C39 177.7(4) . . . . ?
C44 C46 C47 C48 -179.6(5) . . . . ?
C45 C46 C47 C48 0.3(7) . . . . ?
C45 C50 C55 C57 -92.7(5) . . . . ?
C46 C45 C50 C49 2.9(6) . . . . ?
C46 C45 C50 C55 -173.4(4) . . . . ?
C46 C47 C48 C49 1.6(8) . . . . ?
C46 C47 C48 C51 -179.5(6) . . . . ?
C47 C48 C49 C50 -1.2(8) . . . . ?
C47 C48 C51 C52 56.3(9) . . . . ?
C47 C48 C51 C53 -56.2(9) . . . . ?
C47 C48 C51 C54 171.4(9) . . . . ?
C48 C49 C50 C45 -1.0(8) . . . . ?
C48 C49 C50 C55 175.2(5) . . . . ?
C49 C48 C51 C52 -124.9(7) . . . . ?
C49 C48 C51 C53 122.7(8) . . . . ?
C49 C48 C51 C54 -9.8(12) . . . . ?
C49 C50 C55 C57 91.2(6) . . . . ?
C50 C45 C46 C44 177.3(4) . . . . ?
C50 C45 C46 C47 -2.6(6) . . . . ?
C50 C55 C57 C56 74.2(6) . . . . ?
C50 C55 C57 C58 -110.4(5) . . . . ?
C51 C48 C49 C50 179.9(6) . . . . ?
C55 C57 C58 C59 -175.1(4) . . . . ?
C56 C57 C58 C59 0.5(7) . . . . ?
C56 C61 C66 C2 74.0(5) . . . . ?
C57 C56 C61 C60 2.1(6) . . . . ?
C57 C56 C61 C66 -174.1(4) . . . . ?
C57 C58 C59 C60 0.9(7) . . . . ?
C57 C58 C59 C62 177.8(4) . . . . ?
C58 C59 C60 C61 -0.8(6) . . . . ?
C58 C59 C62 C63 33.5(6) . . . . ?
C58 C59 C62 C64 -86.6(6) . . . . ?
C58 C59 C62 C65 151.4(5) . . . . ?
C59 C60 C61 C56 -0.7(6) . . . . ?
C59 C60 C61 C66 175.5(4) . . . . ?
C60 C59 C62 C63 -149.7(5) . . . . ?
C60 C59 C62 C64 90.2(6) . . . . ?
C60 C59 C62 C65 -31.8(6) . . . . ?
C60 C61 C66 C2 -102.1(5) . . . . ?
C61 C56 C57 C55 173.4(4) . . . . ?
C61 C56 C57 C58 -2.0(6) . . . . ?
C62 C59 C60 C61 -177.7(4) . . . . ?
C66 C2 C3 C4 -176.8(5) . . . . ?
C67 C68 C69 C70 -0.1(7) . . . . ?
C67 C68 C132 C127 104.4(4) . . . . ?
C67 C72 C77 C79 76.1(5) . . . . ?
C68 C67 C72 C71 3.7(6) . . . . ?
C68 C67 C72 C77 -168.0(4) . . . . ?
C68 C69 C70 C71 0.9(7) . . . . ?
C68 C69 C70 C73 176.6(5) . . . . ?
C69 C68 C132 C127 -84.7(5) . . . . ?
C69 C70 C71 C72 0.6(7) . . . . ?
C69 C70 C73 C74 55.0(8) . . . . ?
C69 C70 C73 C75 -59.9(6) . . . . ?
C69 C70 C73 C76 -175.9(6) . . . . ?
C70 C71 C72 C67 -2.9(6) . . . . ?
C70 C71 C72 C77 168.8(4) . . . . ?
C71 C70 C73 C74 -129.6(6) . . . . ?
C71 C70 C73 C75 115.5(6) . . . . ?
C71 C70 C73 C76 -0.5(9) . . . . ?
C71 C72 C77 C79 -95.5(4) . . . . ?
C72 C67 C68 C69 -2.2(6) . . . . ?
C72 C67 C68 C132 168.7(4) . . . . ?
C72 C77 C79 C78 -110.3(4) . . . . ?
C72 C77 C79 C80 66.4(5) . . . . ?
C73 C70 C71 C72 -175.0(5) . . . . ?
C77 C79 C80 C81 -175.3(4) . . . . ?
C78 C79 C80 C81 1.5(6) . . . . ?
C78 C83 C88 C90 112.0(4) . . . . ?
C79 C78 C83 C82 -0.5(5) . . . . ?
C79 C78 C83 C88 -179.8(3) . . . . ?
C79 C80 C81 C82 -1.4(6) . . . . ?
C79 C80 C81 C84 179.3(4) . . . . ?
C80 C81 C82 C83 0.4(6) . . . . ?
C80 C81 C84 C85 -45.4(6) . . . . ?
C80 C81 C84 C86 75.2(5) . . . . ?
C80 C81 C84 C87 -164.0(4) . . . . ?
C81 C82 C83 C78 0.5(6) . . . . ?
C81 C82 C83 C88 179.8(3) . . . . ?
C82 C81 C84 C85 135.4(5) . . . . ?
C82 C81 C84 C86 -104.0(5) . . . . ?
C82 C81 C84 C87 16.8(6) . . . . ?
C82 C83 C88 C90 -67.3(4) . . . . ?
C83 C78 C79 C77 176.2(3) . . . . ?
C83 C78 C79 C80 -0.5(5) . . . . ?
C83 C88 C90 C89 -71.7(5) . . . . ?
C83 C88 C90 C91 106.7(4) . . . . ?
C84 C81 C82 C83 179.6(4) . . . . ?
C88 C90 C91 C92 -175.6(4) . . . . ?
C89 C90 C91 C92 2.8(6) . . . . ?
C89 C94 C99 C101 -107.3(4) . . . . ?
C90 C89 C94 C93 10.2(6) . . . . ?
C90 C89 C94 C99 -165.7(3) . . . . ?
C90 C91 C92 C93 4.7(6) . . . . ?
C90 C91 C92 C95 -172.1(4) . . . . ?
C91 C92 C93 C94 -4.9(6) . . . . ?
C91 C92 C95 C96 -157.2(4) . . . . ?
C91 C92 C95 C97 83.9(5) . . . . ?
C91 C92 C95 C98 -34.5(6) . . . . ?
C92 C93 C94 C89 -2.5(6) . . . . ?
C92 C93 C94 C99 173.5(4) . . . . ?
C93 C92 C95 C96 26.2(6) . . . . ?
C93 C92 C95 C97 -92.7(5) . . . . ?
C93 C92 C95 C98 148.8(4) . . . . ?
C93 C94 C99 C101 76.8(5) . . . . ?
C94 C89 C90 C88 168.0(3) . . . . ?
C94 C89 C90 C91 -10.4(5) . . . . ?
C94 C99 C101 C100 103.1(4) . . . . ?
C94 C99 C101 C102 -84.6(5) . . . . ?
C95 C92 C93 C94 171.9(4) . . . . ?
C99 C101 C102 C103 -171.6(4) . . . . ?
C100 C101 C102 C103 0.9(6) . . . . ?
C100 C105 C110 C112 79.1(5) . . . . ?
C101 C100 C105 C104 6.7(6) . . . . ?
C101 C100 C105 C110 -170.5(3) . . . . ?
C101 C102 C103 C104 4.1(6) . . . . ?
C101 C102 C103 C106 -175.0(4) . . . . ?
C102 C103 C104 C105 -3.8(7) . . . . ?
C102 C103 C106 C107 87.8(8) . . . . ?
C102 C103 C106 C108 -31.4(9) . . . . ?
C102 C103 C106 C109 -151.1(6) . . . . ?
C103 C104 C105 C100 -1.5(6) . . . . ?
C103 C104 C105 C110 175.7(4) . . . . ?
C104 C103 C106 C107 -91.3(7) . . . . ?
C104 C103 C106 C108 149.5(8) . . . . ?
C104 C103 C106 C109 29.8(8) . . . . ?
C104 C105 C110 C112 -98.0(5) . . . . ?
C105 C100 C101 C99 165.9(3) . . . . ?
C105 C100 C101 C102 -6.5(5) . . . . ?
C105 C110 C112 C111 -107.2(5) . . . . ?
C105 C110 C112 C113 70.4(5) . . . . ?
C106 C103 C104 C105 175.3(4) . . . . ?
C110 C112 C113 C114 -177.8(4) . . . . ?
C111 C112 C113 C114 -0.2(7) . . . . ?
C111 C116 C121 C123 105.1(5) . . . . ?
C112 C111 C116 C115 -1.5(6) . . . . ?
C112 C111 C116 C121 -176.5(4) . . . . ?
C112 C113 C114 C115 -1.4(8) . . . . ?
C112 C113 C114 C117 -165.6(7) . . . . ?
C112 C113 C114 C153 168.8(6) . . . . ?
C113 C114 C115 C116 1.7(8) . . . . ?
C113 C114 C117 C118 63.6(11) . . . . ?
C113 C114 C117 C119 -174.9(9) . . . . ?
C113 C114 C117 C120 -55.5(11) . . . . ?
C113 C114 C153 C1A -159.7(8) . . . . ?
C113 C114 C153 C1B -30.9(11) . . . . ?
C113 C114 C153 C1C 88.9(8) . . . . ?
C114 C115 C116 C111 -0.3(7) . . . . ?
C114 C115 C116 C121 174.7(5) . . . . ?
C115 C114 C117 C118 -99.2(10) . . . . ?
C115 C114 C117 C119 22.2(13) . . . . ?
C115 C114 C117 C120 141.7(9) . . . . ?
C115 C114 C153 C1A 10.3(11) . . . . ?
C115 C114 C153 C1B 139.0(8) . . . . ?
C115 C114 C153 C1C -101.2(8) . . . . ?
C115 C116 C121 C123 -69.8(5) . . . . ?
C116 C111 C112 C110 179.3(4) . . . . ?
C116 C111 C112 C113 1.8(6) . . . . ?
C116 C121 C123 C122 -83.0(5) . . . . ?
C116 C121 C123 C124 91.8(5) . . . . ?
C117 C114 C115 C116 164.6(7) . . . . ?
C121 C123 C124 C125 -171.8(4) . . . . ?
C122 C123 C124 C125 3.2(7) . . . . ?
C122 C127 C132 C68 -102.9(5) . . . . ?
C123 C122 C127 C126 8.4(6) . . . . ?
C123 C122 C127 C132 -162.4(4) . . . . ?
C123 C124 C125 C126 2.2(7) . . . . ?
C123 C124 C125 C128 179.2(5) . . . . ?
C124 C125 C126 C127 -2.4(7) . . . . ?
C124 C125 C128 C129 5.4(8) . . . . ?
C124 C125 C128 C130 121.1(6) . . . . ?
C124 C125 C128 C131 -120.8(6) . . . . ?
C125 C126 C127 C122 -2.7(7) . . . . ?
C125 C126 C127 C132 168.2(4) . . . . ?
C126 C125 C128 C129 -177.6(5) . . . . ?
C126 C125 C128 C130 -61.9(7) . . . . ?
C126 C125 C128 C131 56.1(7) . . . . ?
C126 C127 C132 C68 86.4(5) . . . . ?
C127 C122 C123 C121 166.4(4) . . . . ?
C127 C122 C123 C124 -8.5(6) . . . . ?
C128 C125 C126 C127 -179.6(5) . . . . ?
C132 C68 C69 C70 -171.2(4) . . . . ?
C153 C114 C115 C116 -168.8(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 315 electrons were 
found in a volume of 1571Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
7[CH3CN] per Unit Cell 
which account for 308 electrons 
per unit cell.
;
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 0.000 0.000 0.500 1247.3 262.6 '12 CH3CN'
2 0.099 0.704 0.133 9.0 0.0 ?
3 0.132 0.498 0.408 12.0 1.1 ?
4 0.210 0.365 0.340 10.4 0.0 ?
5 0.417 0.215 0.015 143.0 25.6 '1 CH3CN'
6 0.583 0.785 0.985 143.0 34.9 '1 CH3CN'
7 0.790 0.635 0.660 10.4 0.0 ?
8 0.868 0.502 0.592 12.0 1.1 ?
9 0.901 0.296 0.867 9.0 0.0 ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.791
_oxdiff_exptl_absorpt_empirical_full_min 0.344
_vrf_PLAT201_2021NCS0516r1s      
;
RESPONSE: Small-scale disorder was modelled very conservatively 
using isotropic displacement parameters.     
;
_vrf_PLAT242_2021NCS0516r1s      
;
RESPONSE: This is the central atom of a t-Butyl group. The
group rocks about this atom. As expected chemically it has 
a smaller displacement parameter.      
;
_vrf_PLAT936_2021NCS0516r1s      
;
RESPONSE:  This is a huge structure. It contains acetonitrile groups. 
In order to help the refinement converge a very small DAMP command is
included. This has the effect of reducing instability in the refinement
caused by the fitting of methyl groups to MeCN. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2021ncs0514_ljm1b
_database_code_depnum_ccdc_archive 'CCDC 2152002'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C188 H231 Br Co4 N6 Na O16, 4(C2 H3 N), 9[C2H3N]'
_chemical_formula_sum            'C214 H270 Br Co4 N19 Na O16'
_chemical_formula_weight         3703.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C203H258BrCo4N11NaO16
_chemical_oxdiff_usercomment     '[8]NaCo'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   21.7315(2)
_cell_length_b                   31.5316(5)
_cell_length_c                   29.9771(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 94.9104(12)
_cell_angle_gamma                90.0
_cell_volume                     20465.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20511
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      68.5350
_cell_measurement_theta_min      2.9290
_cell_oxdiff_angle_alpha         90.025(2)
_cell_oxdiff_angle_beta          94.880(2)
_cell_oxdiff_angle_gamma         89.970(2)
_cell_oxdiff_length_a            21.7301(6)
_cell_oxdiff_length_b            31.5295(9)
_cell_oxdiff_length_c            29.9796(8)
_cell_oxdiff_measurement_reflns_used 20556
_cell_oxdiff_volume              20465.8(10)
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.433
_exptl_absorpt_coefficient_mu    3.200
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.114a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             7876
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-14 -3 -2 0.1350
0 -15 -13 0.0276
0 15 13 0.0253
-2 -13 15 0.0323
-1 14 -14 0.0277
10 -10 10 0.1155
10 10 -11 0.1122
1 -2 -19 0.0276

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13.5993 -3.4291 -2.4036 0.0345 -0.2357 0.9712
0.3383 -15.3514 -12.8469 0.1428 -0.9898 0.0003
-0.3383 15.3514 12.8469 -0.1428 0.9898 -0.0003
-1.6533 -13.4817 14.6118 0.9872 0.1424 0.0712
-0.5206 13.5068 -14.4950 -0.9863 -0.1423 0.0831
9.6456 -9.6078 9.6974 0.6899 0.0995 -0.7170
10.2823 9.5382 -10.9403 -0.7099 -0.1025 -0.6968
0.6827 -2.3526 -19.3169 -0.5562 -0.8311 0.0006

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            126916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        55.991
_diffrn_reflns_theta_max         55.991
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_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    -84.00  -9.00   0.50   12.19    --    0.00  30.00-150.00  150
  2  ω     -3.00  54.00   0.50   12.19    --    0.00  30.00-150.00  114
  3  ω   -178.00-118.00   0.50   47.50    --  -90.00  59.00  99.67  120
  4  ω   -145.00 -18.00   0.50   47.50    --  -90.00  58.00 -63.41  254
  5  ω   -179.00  -2.00   0.50   47.50    --  -90.00  59.00-125.54  354
  6  ω   -109.00 -84.00   0.50   47.50    --  -90.00  59.00  99.67   50
  7  ω    -49.00 -23.00   0.50   47.50    --  -90.00  59.00 132.51   52
  8  ω   -178.00 -59.00   0.50   47.50    --  -90.00  30.00  30.00  238
  9  ω   -127.00 -76.00   0.50   47.50    --  -90.00  49.00  90.00  102
 10  ω   -165.00 -46.00   0.50   47.50    --  -90.00  59.00 -33.96  238
 11  ω   -153.00 -82.00   0.50   47.50    --  -90.00  30.00 -60.00  142
 12  ω   -177.00-151.00   0.50   47.50    --  -90.00  59.00 125.83   52
 13  ω   -164.00 -99.00   0.50   47.50    --  -90.00  59.00 132.51  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF equipped with HF Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0009466000
_diffrn_orient_matrix_UB_12      -0.0371934000
_diffrn_orient_matrix_UB_13      0.0333549000
_diffrn_orient_matrix_UB_21      0.0024085000
_diffrn_orient_matrix_UB_22      0.0316801000
_diffrn_orient_matrix_UB_23      0.0392497000
_diffrn_orient_matrix_UB_31      -0.0711057000
_diffrn_orient_matrix_UB_32      0.0006025000
_diffrn_orient_matrix_UB_33      -0.0026151000
_diffrn_radiation_collimation    'HF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21440
_reflns_number_total             26621
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.114a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.114a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.114a (Rigaku OD, 2021)'
_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)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.626
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2013
_refine_ls_number_reflns         26621
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0938
_refine_ls_restrained_S_all      1.037
_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)+(0.1205P)²+109.3300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2560
_refine_ls_wR_factor_ref         0.2651
_refine_special_details          SQUEEZE
_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, All C(H,H,H,H) groups, All O(H) groups
2. Restrained distances
 H12-O13
 1.55 with sigma of 0.02
 C29-C30A = C29-C31A = C29-C32A
 1.5262 with sigma of 0.02
 C29-C30 = C29-C31 = C29-C32
 1.5262 with sigma of 0.02
 C30A-C31A = C31A-C32A = C32A-C30A
 2.494992 with sigma of 0.02
 C30-C31 = C31-C32 = C32-C30
 2.487706 with sigma of 0.02
 C17A-C17B = C17A-C17C = C17A-C17D
 1.5262 with sigma of 0.02
 C18A-C18B = C18A-C18C = C18A-C18D
 1.53067 with sigma of 0.02
 C17B-C17C = C17C-C17D = C17D-C17B
 2.487706 with sigma of 0.02
 C18B-C18C = C18C-C18D = C18D-C18B
 2.494992 with sigma of 0.02
 O11-H11 = O12-H12
 0.87 with sigma of 0.01
 C111-H11
 1.879187 with sigma of 0.02
 Co4-H11
 2.573016 with sigma of 0.02
 C168-C17A \\sim C1F-C17A
 with sigma of 0.04
 C29-C31 \\sim C29-C31A
 with sigma of 0.02
 C29-C32 \\sim C29-C32A
 with sigma of 0.02
 C29-C30 \\sim C29-C30A
 with sigma of 0.02
 C170-C17A \\sim C189-C17A
 with sigma of 0.04
 C128-C131 \\sim C128-C174
 with sigma of 0.02
 C169-C17A \\sim C1E-C17A
 with sigma of 0.02
 C128-C130 \\sim C128-C1B
 with sigma of 0.02
 C128-C129 \\sim C128-C1A
 with sigma of 0.02
 C1E-C18A \\sim C17A-C169
 with sigma of 0.02
 C139-C140 \\sim C139-C1D
 with sigma of 0.02
 C142-C139 \\sim C1C-C139
 with sigma of 0.02
 C141-C139 \\sim C175-C139
 with sigma of 0.02
 C73-C75 \\sim C73-C75A
 with sigma of 0.02
 C73-C76 \\sim C73-C76A
 with sigma of 0.02
 C73-C74 \\sim C73-C74A
 with sigma of 0.02
 C168-C170 \\sim C1F-C189
 with sigma of 0.04
 C167-C169 \\sim C167-C1E
 with sigma of 0.04
 C167-C168 \\sim C167-C1F
 with sigma of 0.02
 C168-C169 \\sim C1F-C1E
 with sigma of 0.02
 C169-C171 \\sim C1E-C171
 with sigma of 0.04
 C170-C169 \\sim C189-C1E
 with sigma of 0.02
 C170-C171 \\sim C189-C171
 with sigma of 0.02
3. Restrained planarity
 H1BB, C1E, C1F, C18A, C166, C167, C171, C189
 with sigma of 0.1
 C17A, C167, C168, C169, C170, C171
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(C17A) = Uiso(C17C)
Uiso(C31A) = Uiso(C31) = Uiso(C32A) = Uiso(C32) = Uiso(C30A) = Uiso(C30)
Uiso(C18A) = Uiso(C17A)
Uiso(C17C) = Uiso(C17D)
Uiso(C129) = Uiso(C1A) = Uiso(C130) = Uiso(C1B) = Uiso(C131) = Uiso(C174)
Uiso(C1D) = Uiso(C140) = Uiso(C141) = Uiso(C175) = Uiso(C1C) = Uiso(C142)
Uiso(C76A) = Uiso(C75) = Uiso(C75A) = Uiso(C74) = Uiso(C74A) = Uiso(C76)
Uiso(C168) = Uiso(C1F)
Uiso(C1E) = Uiso(C169)
5. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C174)=Sof(H17J)=Sof(H17K)=Sof(H17L)=1-FVAR(1)
 Sof(C129)=Sof(H12F)=Sof(H12G)=Sof(H12H)=Sof(C130)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C131)=Sof(H13D)=Sof(H13E)=Sof(H13F)=FVAR(1)
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=
 Sof(C175)=Sof(H17M)=Sof(H17N)=Sof(H17O)=1-FVAR(2)
 Sof(C140)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C141)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=Sof(C142)=Sof(H14G)=Sof(H14H)=Sof(H14I)=FVAR(2)
 Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=
 Sof(H75F)=Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=1-FVAR(3)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(3)
 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(4)
 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(4)
 Sof(C1E)=Sof(C1F)=Sof(H1F)=Sof(C18A)=Sof(C18B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C18C)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C18D)=Sof(H18G)=Sof(H18H)=
 Sof(H18I)=Sof(C189)=Sof(H189)=1-FVAR(5)
 Sof(C17A)=Sof(C17B)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C17C)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C17D)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C168)=
 Sof(H168)=Sof(C169)=Sof(C170)=Sof(H170)=FVAR(5)
 1(DFIX)=1(DFIX)=1(DFIX)=FVAR(6)
 1(DFIX)=1(DFIX)=1.63*FVAR(7)
 Uiso(C17A)=Uiso(C17C)=Uiso(C17D)=Uiso(C18A)=Uiso(C18B)=Uiso(C18C)=Uiso(C18D)=
 FVAR(7)
6.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), C99(H99A,H99B),
 C110(H11C,H11D), C121(H12D,H12E), C132(H13G,H13H), C143(H14J,H14K), C154(H15J,
 H15K), C165(H16J,H16K), C176(H17P,H17Q)
6.b Me refined with riding coordinates:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,
 H1DC), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C17B(H17A,H17B,
 H17C), C17C(H17D,H17E,H17F), C17D(H17G,H17H,H17I), C18B(H18A,H18B,H18C),
 C18C(H18D,H18E,H18F), C18D(H18G,H18H,H18I), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F),
 C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F), C32(H32A,H32B,H32C), C32A(H32D,H32E,
 H32F), 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), C74A(H74D,H74E,
 H74F), C75(H75A,H75B,H75C), C75A(H75D,H75E,H75F), C76(H76A,H76B,H76C),
 C76A(H76D,H76E,H76F), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,
 H87C), C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C107(H10D,H10E,H10F), C108(H10G,H10H,H10I), C109(H10J,H10K,H10L), C118(H11E,
 H11F,H11G), C119(H11H,H11I,H11J), C120(H12A,H12B,H12C), C129(H12F,H12G,H12H),
 C130(H13A,H13B,H13C), C131(H13D,H13E,H13F), C140(H14A,H14B,H14C), C141(H14D,
 H14E,H14F), C142(H14G,H14H,H14I), C151(H15A,H15B,H15C), C152(H15D,H15E,H15F),
 C153(H15G,H15H,H15I), C162(H16A,H16B,H16C), C163(H16D,H16E,H16F), C164(H16G,
 H16H,H16I), C174(H17J,H17K,H17L), C175(H17M,H17N,H17O)
6.c Aromatic/amide H refined with riding coordinates:
 C1F(H1F), 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), C91(H91), C93(H93), C102(H102), C104(H104), C113(H113), C115(H115),
 C124(H124), C126(H126), C135(H135), C137(H137), C146(H146), C148(H148),
 C157(H157), C159(H159), C168(H168), C170(H170), C189(H189)
6.d Tetrahedral OH refined with riding coordinates:
 O4(H4), O6(H6), O7(H7)
6.e Idealised Me refined as rotating group:
 C178(H17R,H17S,H17T), C180(H18J,H18K,H18L), C182(H18M,H18N,H18O), C184(H18P,
 H18Q,H18R), C186(H18S,H18T,H18U), C188(H18V,H18W,H18X), C204(H20D,H20E,H20F),
 C206(H20G,H20H,H20I), C202(H20J,H20K,H20L), C208(H20M,H20N,H20O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.73417(3) 0.61894(2) 0.35779(3) 0.0400(2) Uani 1 1 d . . . . .
Co1 Co 0.68202(5) 0.54320(3) 0.35227(4) 0.0354(3) Uani 1 1 d . . . . .
Co2 Co 0.83082(5) 0.55610(4) 0.32888(4) 0.0401(3) Uani 1 1 d . . . . .
Co3 Co 0.59819(5) 0.63431(3) 0.35877(4) 0.0400(3) Uani 1 1 d . . . . .
Co4 Co 0.74800(4) 0.59021(3) 0.44465(4) 0.0343(3) Uani 1 1 d D . . . .
Na1 Na 0.7308(2) 0.67162(12) 0.27117(14) 0.0897(12) Uani 1 1 d . . . . .
O1 O 0.76940(19) 0.51625(13) 0.34454(15) 0.0358(10) Uani 1 1 d . . . . .
O2 O 0.69968(18) 0.54265(13) 0.41961(15) 0.0349(10) Uani 1 1 d . . . . .
O3 O 0.59774(19) 0.57318(14) 0.35938(16) 0.0396(11) Uani 1 1 d . . . . .
O4 O 0.4968(3) 0.5007(2) 0.2073(3) 0.087(2) Uani 1 1 d . . . . .
H4 H 0.483348 0.475749 0.207232 0.131 Uiso 1 1 calc R U . . .
O5 O 0.4186(3) 0.43499(19) 0.2061(3) 0.083(2) Uani 1 1 d . . . . .
O6 O 0.4680(3) 0.37357(19) 0.2464(2) 0.0815(19) Uani 1 1 d . . . . .
H6 H 0.449020 0.394029 0.233684 0.122 Uiso 1 1 calc R U . . .
O7 O 0.5675(3) 0.38900(18) 0.2105(2) 0.0749(18) Uani 1 1 d . . . . .
H7 H 0.535041 0.381877 0.221859 0.112 Uiso 1 1 calc R U . . .
O8 O 0.6536(3) 0.44910(17) 0.2246(2) 0.0623(15) Uani 1 1 d . . . . .
O9 O 0.8373(2) 0.58845(17) 0.27441(17) 0.0501(13) Uani 1 1 d . . . . .
O10 O 0.88309(18) 0.58605(14) 0.37592(15) 0.0369(11) Uani 1 1 d . . . . .
O11 O 0.83652(19) 0.60158(14) 0.44440(15) 0.0367(11) Uani 1 1 d D . . . .
H11 H 0.8571(9) 0.599(2) 0.4207(6) 0.055 Uiso 1 1 d D U . . .
O12 O 0.7116(2) 0.64327(14) 0.46440(16) 0.0395(11) Uani 1 1 d D . . . .
O13 O 0.62649(19) 0.66746(14) 0.41305(15) 0.0385(11) Uani 1 1 d D . . . .
O14 O 0.5931(2) 0.67123(15) 0.30631(16) 0.0444(12) Uani 1 1 d . . . . .
O15 O 0.6359(2) 0.66108(19) 0.22809(19) 0.0629(15) Uani 1 1 d . . . . .
O16 O 0.7634(3) 0.62651(19) 0.2145(2) 0.0716(17) Uani 1 1 d . . . . .
N1 N 0.6695(3) 0.5535(2) 0.2818(2) 0.0491(16) Uani 1 1 d . . . . .
N2 N 0.6391(3) 0.48470(19) 0.3448(2) 0.0416(14) Uani 1 1 d . . . . .
N3 N 0.9012(3) 0.5123(2) 0.3145(2) 0.0496(16) Uani 1 1 d . . . . .
N4 N 0.5046(3) 0.6445(2) 0.3687(2) 0.0479(15) Uani 1 1 d . . . . .
N5 N 0.7579(3) 0.56830(18) 0.5110(2) 0.0419(14) Uani 1 1 d . . . . .
N6 N 0.7148(5) 0.7450(3) 0.2829(3) 0.098(3) Uani 1 1 d . . . . .
C1 C 0.7734(3) 0.4722(2) 0.3467(2) 0.0383(17) Uani 1 1 d . . . . .
C1A C 0.6728(13) 0.7566(8) 0.6362(10) 0.082(2) Uiso 0.348(11) 1 d D . P A 2
H1AA H 0.673827 0.770532 0.665524 0.123 Uiso 0.348(11) 1 calc R U P A 2
H1AB H 0.686251 0.776695 0.614069 0.123 Uiso 0.348(11) 1 calc R U P A 2
H1AC H 0.630597 0.747225 0.627148 0.123 Uiso 0.348(11) 1 calc R U P A 2
C1B C 0.7813(11) 0.7375(10) 0.6533(11) 0.082(2) Uiso 0.348(11) 1 d D . P A 2
H1BA H 0.780238 0.749833 0.683268 0.123 Uiso 0.348(11) 1 calc R U P A 2
H1BB H 0.814710 0.716614 0.653640 0.123 Uiso 0.348(11) 1 calc R U P A 2
H1BC H 0.788572 0.760039 0.631838 0.123 Uiso 0.348(11) 1 calc R U P A 2
C1C C 0.4669(15) 0.7833(10) 0.5381(7) 0.100(3) Uiso 0.414(11) 1 d D . P B 2
H1CA H 0.458815 0.752963 0.541722 0.150 Uiso 0.414(11) 1 calc R U P B 2
H1CB H 0.503586 0.791380 0.557594 0.150 Uiso 0.414(11) 1 calc R U P B 2
H1CC H 0.431282 0.799684 0.546297 0.150 Uiso 0.414(11) 1 calc R U P B 2
C1D C 0.4095(11) 0.7852(10) 0.4632(9) 0.100(3) Uiso 0.414(11) 1 d D . P B 2
H1DA H 0.393791 0.756854 0.469360 0.150 Uiso 0.414(11) 1 calc R U P B 2
H1DB H 0.380599 0.806661 0.472353 0.150 Uiso 0.414(11) 1 calc R U P B 2
H1DC H 0.413922 0.787966 0.431016 0.150 Uiso 0.414(11) 1 calc R U P B 2
C1E C 0.7416(6) 0.5936(6) 0.0793(6) 0.069(3) Uiso 0.315(10) 1 d D . P C 2
C1F C 0.7150(7) 0.6318(7) 0.0956(6) 0.077(3) Uiso 0.315(10) 1 d D . P C 2
H1F H 0.693354 0.651220 0.075739 0.093 Uiso 0.315(10) 1 calc R U P C 2
C2 C 0.7688(3) 0.4487(2) 0.3064(2) 0.0429(17) Uani 1 1 d . . . . .
C3 C 0.7632(3) 0.4045(2) 0.3094(3) 0.0496(19) Uani 1 1 d . . . . .
H3 H 0.758635 0.388362 0.282579 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7639(3) 0.3834(2) 0.3501(3) 0.0476(19) Uani 1 1 d . . . . .
C5 C 0.7746(3) 0.4076(2) 0.3883(3) 0.0472(18) Uani 1 1 d . . . . .
H5 H 0.778680 0.393502 0.416363 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7799(3) 0.4516(2) 0.3880(2) 0.0385(17) Uani 1 1 d . . . . .
C7 C 0.7514(4) 0.3355(3) 0.3549(3) 0.068(3) Uani 1 1 d . . . . .
C8 C 0.6943(5) 0.3290(3) 0.3823(4) 0.084(3) Uani 1 1 d . . . . .
H8A H 0.701914 0.342637 0.411596 0.127 Uiso 1 1 calc R U . . .
H8B H 0.657760 0.341741 0.366055 0.127 Uiso 1 1 calc R U . . .
H8C H 0.687212 0.298619 0.386323 0.127 Uiso 1 1 calc R U . . .
C9 C 0.8071(4) 0.3147(3) 0.3817(3) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.814894 0.329021 0.410626 0.104 Uiso 1 1 calc R U . . .
H9B H 0.798247 0.284663 0.386605 0.104 Uiso 1 1 calc R U . . .
H9C H 0.843644 0.317185 0.364831 0.104 Uiso 1 1 calc R U . . .
C10 C 0.7380(5) 0.3142(3) 0.3101(3) 0.075(3) Uani 1 1 d . . . . .
H10A H 0.702467 0.327877 0.293699 0.112 Uiso 1 1 calc R U . . .
H10B H 0.774172 0.316650 0.292831 0.112 Uiso 1 1 calc R U . . .
H10C H 0.728775 0.284129 0.314604 0.112 Uiso 1 1 calc R U . . .
C11 C 0.7863(3) 0.4749(2) 0.4320(2) 0.0356(16) Uani 1 1 d . . . . .
H11A H 0.818338 0.460865 0.452392 0.043 Uiso 1 1 calc R U . . .
H11B H 0.799857 0.504316 0.427025 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6845(3) 0.5085(2) 0.4448(2) 0.0365(16) Uani 1 1 d . . . . .
C13 C 0.7268(3) 0.4756(2) 0.4536(2) 0.0329(15) Uani 1 1 d . . . . .
C14 C 0.7082(3) 0.4414(2) 0.4794(2) 0.0428(17) Uani 1 1 d . . . . .
H14 H 0.736669 0.418842 0.485578 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6516(3) 0.4386(2) 0.4961(3) 0.0448(18) Uani 1 1 d . . . . .
C16 C 0.6104(3) 0.4722(2) 0.4863(2) 0.0439(18) Uani 1 1 d . . . . .
H16 H 0.570698 0.471071 0.497223 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6259(3) 0.5073(2) 0.4609(2) 0.0373(16) Uani 1 1 d . . . . .
C17A C 0.6952(9) 0.5634(6) 0.0395(6) 0.134(4) Uiso 0.685(10) 1 d D U P C 1
C17B C 0.6260(9) 0.5689(8) 0.0270(10) 0.188(12) Uiso 0.685(10) 1 d D . P C 1
H17A H 0.614439 0.598567 0.031582 0.282 Uiso 0.685(10) 1 calc R U P C 1
H17B H 0.616312 0.561291 -0.004507 0.282 Uiso 0.685(10) 1 calc R U P C 1
H17C H 0.602826 0.550530 0.045910 0.282 Uiso 0.685(10) 1 calc R U P C 1
C17C C 0.7288(10) 0.5911(6) 0.0049(7) 0.134(4) Uiso 0.685(10) 1 d D U P C 1
H17D H 0.717897 0.621036 0.008362 0.200 Uiso 0.685(10) 1 calc R U P C 1
H17E H 0.773614 0.587711 0.010500 0.200 Uiso 0.685(10) 1 calc R U P C 1
H17F H 0.715658 0.581834 -0.025645 0.200 Uiso 0.685(10) 1 calc R U P C 1
C17D C 0.7137(10) 0.5180(6) 0.0326(8) 0.134(4) Uiso 0.685(10) 1 d D U P C 1
H17G H 0.699343 0.509044 0.002177 0.200 Uiso 0.685(10) 1 calc R U P C 1
H17H H 0.758720 0.515428 0.036936 0.200 Uiso 0.685(10) 1 calc R U P C 1
H17I H 0.694883 0.499825 0.054298 0.200 Uiso 0.685(10) 1 calc R U P C 1
C18 C 0.6320(3) 0.4008(3) 0.5241(3) 0.061(2) Uani 1 1 d . . . . .
C18A C 0.7383(9) 0.5797(9) 0.0311(9) 0.134(4) Uiso 0.315(10) 1 d D U P C 2
C18B C 0.6790(14) 0.5987(12) 0.0074(16) 0.134(4) Uiso 0.315(10) 1 d D U P C 2
H18A H 0.675464 0.590254 -0.024168 0.200 Uiso 0.315(10) 1 calc R U P C 2
H18B H 0.643107 0.588322 0.021779 0.200 Uiso 0.315(10) 1 calc R U P C 2
H18C H 0.680752 0.629729 0.009496 0.200 Uiso 0.315(10) 1 calc R U P C 2
C18C C 0.7420(19) 0.5329(9) 0.0199(17) 0.134(4) Uiso 0.315(10) 1 d D U P C 2
H18D H 0.739223 0.529339 -0.012733 0.200 Uiso 0.315(10) 1 calc R U P C 2
H18E H 0.781390 0.521366 0.032919 0.200 Uiso 0.315(10) 1 calc R U P C 2
H18F H 0.707844 0.517795 0.032106 0.200 Uiso 0.315(10) 1 calc R U P C 2
C18D C 0.7946(13) 0.6037(12) 0.0192(15) 0.134(4) Uiso 0.315(10) 1 d D U P C 2
H18G H 0.801032 0.598696 -0.012382 0.200 Uiso 0.315(10) 1 calc R U P C 2
H18H H 0.788577 0.634096 0.024027 0.200 Uiso 0.315(10) 1 calc R U P C 2
H18I H 0.830893 0.593918 0.038046 0.200 Uiso 0.315(10) 1 calc R U P C 2
C19 C 0.5674(4) 0.3864(3) 0.5087(4) 0.083(3) Uani 1 1 d . . . . .
H19A H 0.539187 0.410706 0.508290 0.124 Uiso 1 1 calc R U . . .
H19B H 0.566940 0.374410 0.478539 0.124 Uiso 1 1 calc R U . . .
H19C H 0.554025 0.364810 0.529322 0.124 Uiso 1 1 calc R U . . .
C20 C 0.6285(5) 0.4164(3) 0.5737(3) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.598657 0.439612 0.574220 0.123 Uiso 1 1 calc R U . . .
H20B H 0.615441 0.392836 0.592062 0.123 Uiso 1 1 calc R U . . .
H20C H 0.669312 0.426356 0.585766 0.123 Uiso 1 1 calc R U . . .
C21 C 0.6779(4) 0.3657(3) 0.5257(4) 0.068(3) Uani 1 1 d . . . . .
H21A H 0.718877 0.376740 0.535914 0.102 Uiso 1 1 calc R U . . .
H21B H 0.666110 0.343765 0.546583 0.102 Uiso 1 1 calc R U . . .
H21C H 0.679025 0.353366 0.495799 0.102 Uiso 1 1 calc R U . . .
C22 C 0.5795(3) 0.5414(2) 0.4490(2) 0.0362(16) Uani 1 1 d . . . . .
H22A H 0.601340 0.568375 0.444379 0.043 Uiso 1 1 calc R U . . .
H22B H 0.553343 0.545471 0.474110 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5469(3) 0.5474(2) 0.3654(2) 0.0390(17) Uani 1 1 d . . . . .
C24 C 0.5386(3) 0.5307(2) 0.4069(2) 0.0403(17) Uani 1 1 d . . . . .
C25 C 0.4904(3) 0.5009(2) 0.4102(3) 0.0439(18) Uani 1 1 d . . . . .
H25 H 0.484467 0.489194 0.438673 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4511(3) 0.4880(2) 0.3732(3) 0.0493(19) Uani 1 1 d . . . . .
C27 C 0.4598(3) 0.5072(3) 0.3333(3) 0.056(2) Uani 1 1 d . . . . .
H27 H 0.432791 0.500083 0.307824 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5070(3) 0.5370(2) 0.3281(3) 0.051(2) Uani 1 1 d . . . . .
C29 C 0.4013(4) 0.4545(3) 0.3770(3) 0.074(3) Uani 1 1 d D . . . .
C30 C 0.4343(7) 0.4116(4) 0.3630(5) 0.068(2) Uiso 0.593(10) 1 d D . P D 1
H30A H 0.447727 0.414732 0.332735 0.102 Uiso 0.593(10) 1 calc R U P D 1
H30B H 0.470298 0.405932 0.384121 0.102 Uiso 0.593(10) 1 calc R U P D 1
H30C H 0.405146 0.387947 0.363415 0.102 Uiso 0.593(10) 1 calc R U P D 1
C30A C 0.3985(10) 0.4237(6) 0.3393(5) 0.068(2) Uiso 0.407(10) 1 d D . P D 2
H30D H 0.401502 0.438945 0.311090 0.102 Uiso 0.407(10) 1 calc R U P D 2
H30E H 0.432935 0.403596 0.343896 0.102 Uiso 0.407(10) 1 calc R U P D 2
H30F H 0.359343 0.408161 0.338041 0.102 Uiso 0.407(10) 1 calc R U P D 2
C31 C 0.3833(8) 0.4455(6) 0.4234(4) 0.068(2) Uiso 0.593(10) 1 d D . P D 1
H31A H 0.420462 0.444287 0.444321 0.102 Uiso 0.593(10) 1 calc R U P D 1
H31B H 0.356104 0.468124 0.432552 0.102 Uiso 0.593(10) 1 calc R U P D 1
H31C H 0.361560 0.418291 0.423569 0.102 Uiso 0.593(10) 1 calc R U P D 1
C31A C 0.3975(12) 0.4373(8) 0.4232(4) 0.068(2) Uiso 0.407(10) 1 d D . P D 2
H31D H 0.399869 0.460675 0.444794 0.102 Uiso 0.407(10) 1 calc R U P D 2
H31E H 0.358280 0.422191 0.424636 0.102 Uiso 0.407(10) 1 calc R U P D 2
H31F H 0.431871 0.417627 0.430490 0.102 Uiso 0.407(10) 1 calc R U P D 2
C32 C 0.3471(6) 0.4571(5) 0.3416(4) 0.068(2) Uiso 0.593(10) 1 d D . P D 1
H32A H 0.362308 0.462977 0.312403 0.102 Uiso 0.593(10) 1 calc R U P D 1
H32B H 0.324694 0.430078 0.340308 0.102 Uiso 0.593(10) 1 calc R U P D 1
H32C H 0.319238 0.479911 0.349290 0.102 Uiso 0.593(10) 1 calc R U P D 1
C32A C 0.3412(8) 0.4842(6) 0.3689(7) 0.068(2) Uiso 0.407(10) 1 d D . P D 2
H32D H 0.341005 0.505075 0.393070 0.102 Uiso 0.407(10) 1 calc R U P D 2
H32E H 0.341937 0.498862 0.340148 0.102 Uiso 0.407(10) 1 calc R U P D 2
H32F H 0.303889 0.466618 0.368519 0.102 Uiso 0.407(10) 1 calc R U P D 2
C33 C 0.5165(4) 0.5546(3) 0.2823(3) 0.073(3) Uani 1 1 d . . . . .
H33A H 0.547425 0.536988 0.268548 0.087 Uiso 1 1 calc R U . . .
H33B H 0.533557 0.583670 0.285892 0.087 Uiso 1 1 calc R U . . .
C34 C 0.4494(4) 0.5288(3) 0.2150(3) 0.058(2) Uani 1 1 d . . . . .
C35 C 0.4573(3) 0.5563(3) 0.2504(3) 0.051(2) Uani 1 1 d . . . . .
C36 C 0.4104(4) 0.5840(3) 0.2580(3) 0.055(2) Uani 1 1 d . . . . .
H36 H 0.415348 0.602256 0.283279 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3558(3) 0.5864(3) 0.2299(3) 0.060(2) Uani 1 1 d . . . . .
C38 C 0.3503(4) 0.5580(3) 0.1931(3) 0.062(2) Uani 1 1 d . . . . .
H38 H 0.313760 0.558603 0.173247 0.074 Uiso 1 1 calc R U . . .
C39 C 0.3953(4) 0.5301(3) 0.1853(3) 0.058(2) Uani 1 1 d . . . . .
C40 C 0.3042(5) 0.6171(3) 0.2395(4) 0.084(3) Uani 1 1 d . . . . .
C41 C 0.3276(6) 0.6620(4) 0.2406(6) 0.126(5) Uani 1 1 d . . . . .
H41A H 0.364968 0.663928 0.261168 0.190 Uiso 1 1 calc R U . . .
H41B H 0.337168 0.670328 0.210438 0.190 Uiso 1 1 calc R U . . .
H41C H 0.295820 0.680869 0.250710 0.190 Uiso 1 1 calc R U . . .
C42 C 0.2813(7) 0.6056(5) 0.2876(6) 0.147(6) Uani 1 1 d . . . . .
H42A H 0.316450 0.606830 0.310323 0.220 Uiso 1 1 calc R U . . .
H42B H 0.249804 0.626049 0.295047 0.220 Uiso 1 1 calc R U . . .
H42C H 0.263755 0.576992 0.286650 0.220 Uiso 1 1 calc R U . . .
C43 C 0.2471(6) 0.6143(5) 0.2080(7) 0.169(8) Uani 1 1 d . . . . .
H43A H 0.231792 0.585018 0.207328 0.254 Uiso 1 1 calc R U . . .
H43B H 0.215444 0.633201 0.218228 0.254 Uiso 1 1 calc R U . . .
H43C H 0.256793 0.622660 0.177956 0.254 Uiso 1 1 calc R U . . .
C44 C 0.3856(5) 0.5010(3) 0.1445(3) 0.072(3) Uani 1 1 d . . . . .
H44A H 0.368158 0.517616 0.118351 0.087 Uiso 1 1 calc R U . . .
H44B H 0.425965 0.489438 0.137235 0.087 Uiso 1 1 calc R U . . .
C45 C 0.3608(4) 0.4331(3) 0.1846(3) 0.063(2) Uani 1 1 d . . . . .
C46 C 0.3424(5) 0.4647(3) 0.1530(3) 0.073(3) Uani 1 1 d . . . . .
C47 C 0.2834(5) 0.4637(4) 0.1305(4) 0.094(3) Uani 1 1 d . . . . .
H47 H 0.272828 0.484239 0.108030 0.112 Uiso 1 1 calc R U . . .
C48 C 0.2401(5) 0.4337(4) 0.1400(4) 0.091(3) Uani 1 1 d . . . . .
C49 C 0.2580(5) 0.4036(3) 0.1728(4) 0.082(3) Uani 1 1 d . . . . .
H49 H 0.228594 0.383031 0.180211 0.099 Uiso 1 1 calc R U . . .
C50 C 0.3183(5) 0.4022(3) 0.1959(3) 0.074(3) Uani 1 1 d . . . . .
C51 C 0.1720(7) 0.4348(5) 0.1204(6) 0.126(5) Uani 1 1 d . . . . .
C52 C 0.1642(7) 0.4691(6) 0.0836(6) 0.161(8) Uani 1 1 d . . . . .
H52A H 0.175359 0.496870 0.096591 0.242 Uiso 1 1 calc R U . . .
H52B H 0.191119 0.462571 0.059902 0.242 Uiso 1 1 calc R U . . .
H52C H 0.121092 0.469736 0.070886 0.242 Uiso 1 1 calc R U . . .
C53 C 0.1297(7) 0.4459(5) 0.1570(6) 0.145(6) Uani 1 1 d . . . . .
H53A H 0.142494 0.473084 0.170556 0.217 Uiso 1 1 calc R U . . .
H53B H 0.086986 0.447939 0.143810 0.217 Uiso 1 1 calc R U . . .
H53C H 0.132708 0.423683 0.179940 0.217 Uiso 1 1 calc R U . . .
C54 C 0.1539(8) 0.3925(5) 0.0981(6) 0.162(7) Uani 1 1 d . . . . .
H54A H 0.181742 0.386277 0.074900 0.244 Uiso 1 1 calc R U . . .
H54B H 0.157053 0.369875 0.120637 0.244 Uiso 1 1 calc R U . . .
H54C H 0.111330 0.394131 0.084506 0.244 Uiso 1 1 calc R U . . .
C55 C 0.3345(4) 0.3704(3) 0.2338(4) 0.076(3) Uani 1 1 d . . . . .
H55A H 0.353753 0.386319 0.259867 0.091 Uiso 1 1 calc R U . . .
H55B H 0.295557 0.358092 0.242790 0.091 Uiso 1 1 calc R U . . .
C56 C 0.4401(4) 0.3369(3) 0.2333(4) 0.073(3) Uani 1 1 d . . . . .
C57 C 0.3765(5) 0.3349(3) 0.2241(4) 0.074(3) Uani 1 1 d . . . . .
C58 C 0.3492(5) 0.2966(3) 0.2080(4) 0.081(3) Uani 1 1 d . . . . .
H58 H 0.305720 0.295006 0.201680 0.097 Uiso 1 1 calc R U . . .
C59 C 0.3867(4) 0.2600(3) 0.2011(4) 0.073(3) Uani 1 1 d . . . . .
C60 C 0.4488(5) 0.2636(3) 0.2132(4) 0.085(3) Uani 1 1 d . . . . .
H60 H 0.474113 0.239367 0.210366 0.102 Uiso 1 1 calc R U . . .
C61 C 0.4767(4) 0.3012(3) 0.2294(4) 0.080(3) Uani 1 1 d . . . . .
C62 C 0.3597(5) 0.2190(3) 0.1831(5) 0.095(4) Uani 1 1 d . . . . .
C63 C 0.2895(5) 0.2198(4) 0.1715(6) 0.126(5) Uani 1 1 d . . . . .
H63A H 0.275666 0.191966 0.160061 0.190 Uiso 1 1 calc R U . . .
H63B H 0.268853 0.226444 0.198504 0.190 Uiso 1 1 calc R U . . .
H63C H 0.279086 0.241452 0.148680 0.190 Uiso 1 1 calc R U . . .
C64 C 0.3736(5) 0.1836(3) 0.2193(5) 0.100(4) Uani 1 1 d . . . . .
H64A H 0.356277 0.156623 0.207968 0.150 Uiso 1 1 calc R U . . .
H64B H 0.418406 0.180709 0.225767 0.150 Uiso 1 1 calc R U . . .
H64C H 0.354916 0.191426 0.246728 0.150 Uiso 1 1 calc R U . . .
C65 C 0.3899(6) 0.2069(4) 0.1387(5) 0.121(5) Uani 1 1 d . . . . .
H65A H 0.372284 0.180078 0.126954 0.181 Uiso 1 1 calc R U . . .
H65B H 0.381577 0.229298 0.116372 0.181 Uiso 1 1 calc R U . . .
H65C H 0.434651 0.203638 0.145199 0.181 Uiso 1 1 calc R U . . .
C66 C 0.5457(5) 0.3031(3) 0.2393(4) 0.083(3) Uani 1 1 d . . . . .
H66A H 0.560927 0.275227 0.250659 0.100 Uiso 1 1 calc R U . . .
H66B H 0.556163 0.324503 0.262884 0.100 Uiso 1 1 calc R U . . .
C67 C 0.5867(4) 0.3564(3) 0.1848(4) 0.068(3) Uani 1 1 d . . . . .
C68 C 0.5773(4) 0.3145(3) 0.1979(4) 0.074(3) Uani 1 1 d . . . . .
C69 C 0.5958(5) 0.2816(3) 0.1707(4) 0.084(3) Uani 1 1 d . . . . .
H69 H 0.590975 0.252978 0.179744 0.101 Uiso 1 1 calc R U . . .
C70 C 0.6211(5) 0.2901(3) 0.1303(4) 0.080(3) Uani 1 1 d . . . . .
C71 C 0.6311(4) 0.3335(4) 0.1177(4) 0.085(3) Uani 1 1 d . . . . .
H71 H 0.648296 0.340472 0.090517 0.102 Uiso 1 1 calc R U . . .
C72 C 0.6144(4) 0.3649(3) 0.1473(4) 0.067(2) Uani 1 1 d . . . . .
C73 C 0.6392(5) 0.2552(3) 0.0974(4) 0.088(3) Uani 1 1 d D . . . .
C74 C 0.5936(8) 0.2582(6) 0.0571(6) 0.083(2) Uiso 0.613(10) 1 d D . P E 1
H74A H 0.551601 0.259218 0.066743 0.124 Uiso 0.613(10) 1 calc R U P E 1
H74B H 0.601526 0.283969 0.040313 0.124 Uiso 0.613(10) 1 calc R U P E 1
H74C H 0.597692 0.233323 0.037983 0.124 Uiso 0.613(10) 1 calc R U P E 1
C74A C 0.6612(13) 0.2755(9) 0.0529(8) 0.083(2) Uiso 0.387(10) 1 d D . P E 2
H74D H 0.627482 0.292179 0.037904 0.124 Uiso 0.387(10) 1 calc R U P E 2
H74E H 0.696887 0.293933 0.060475 0.124 Uiso 0.387(10) 1 calc R U P E 2
H74F H 0.672922 0.252858 0.032840 0.124 Uiso 0.387(10) 1 calc R U P E 2
C75 C 0.6214(8) 0.2080(5) 0.1176(6) 0.083(2) Uiso 0.613(10) 1 d D . P E 1
H75A H 0.577008 0.206816 0.121100 0.124 Uiso 0.613(10) 1 calc R U P E 1
H75B H 0.632262 0.185703 0.096887 0.124 Uiso 0.613(10) 1 calc R U P E 1
H75C H 0.644491 0.203625 0.146805 0.124 Uiso 0.613(10) 1 calc R U P E 1
C75A C 0.5784(11) 0.2343(9) 0.0726(9) 0.083(2) Uiso 0.387(10) 1 d D . P E 2
H75D H 0.547462 0.256431 0.065360 0.124 Uiso 0.387(10) 1 calc R U P E 2
H75E H 0.588813 0.220463 0.044978 0.124 Uiso 0.387(10) 1 calc R U P E 2
H75F H 0.561595 0.213234 0.092337 0.124 Uiso 0.387(10) 1 calc R U P E 2
C76 C 0.7046(7) 0.2531(6) 0.0938(6) 0.083(2) Uiso 0.613(10) 1 d D . P E 1
H76A H 0.726248 0.251259 0.123787 0.124 Uiso 0.613(10) 1 calc R U P E 1
H76B H 0.714229 0.227999 0.076393 0.124 Uiso 0.613(10) 1 calc R U P E 1
H76C H 0.718063 0.278645 0.078723 0.124 Uiso 0.613(10) 1 calc R U P E 1
C76A C 0.6944(11) 0.2328(9) 0.1132(10) 0.083(2) Uiso 0.387(10) 1 d D . P E 2
H76D H 0.703687 0.211209 0.091247 0.124 Uiso 0.387(10) 1 calc R U P E 2
H76E H 0.728920 0.252892 0.117215 0.124 Uiso 0.387(10) 1 calc R U P E 2
H76F H 0.688417 0.219186 0.141854 0.124 Uiso 0.387(10) 1 calc R U P E 2
C77 C 0.6303(5) 0.4119(3) 0.1357(3) 0.074(3) Uani 1 1 d . . . . .
H77A H 0.628962 0.415384 0.102789 0.089 Uiso 1 1 calc R U . . .
H77B H 0.599423 0.431294 0.147102 0.089 Uiso 1 1 calc R U . . .
C78 C 0.7022(4) 0.4392(2) 0.2008(3) 0.051(2) Uani 1 1 d . . . . .
C79 C 0.6945(4) 0.4228(3) 0.1570(3) 0.054(2) Uani 1 1 d . . . . .
C80 C 0.7454(4) 0.4152(3) 0.1344(3) 0.062(2) Uani 1 1 d . . . . .
H80 H 0.739567 0.403984 0.104935 0.074 Uiso 1 1 calc R U . . .
C81 C 0.8066(4) 0.4232(3) 0.1529(3) 0.063(2) Uani 1 1 d . . . . .
C82 C 0.8114(4) 0.4392(2) 0.1964(3) 0.054(2) Uani 1 1 d . . . . .
H82 H 0.851486 0.443984 0.210811 0.065 Uiso 1 1 calc R U . . .
C83 C 0.7612(3) 0.4483(2) 0.2195(3) 0.0471(18) Uani 1 1 d . . . . .
C84 C 0.8620(5) 0.4147(3) 0.1264(4) 0.077(3) Uani 1 1 d . . . . .
C85 C 0.8574(7) 0.4403(5) 0.0835(5) 0.126(5) Uani 1 1 d . . . . .
H85A H 0.893348 0.434452 0.066921 0.189 Uiso 1 1 calc R U . . .
H85B H 0.819600 0.432406 0.065177 0.189 Uiso 1 1 calc R U . . .
H85C H 0.856108 0.470574 0.090743 0.189 Uiso 1 1 calc R U . . .
C86 C 0.8648(8) 0.3678(4) 0.1139(6) 0.158(7) Uani 1 1 d . . . . .
H86A H 0.867791 0.350518 0.141124 0.237 Uiso 1 1 calc R U . . .
H86B H 0.827269 0.360092 0.095113 0.237 Uiso 1 1 calc R U . . .
H86C H 0.901004 0.362742 0.097259 0.237 Uiso 1 1 calc R U . . .
C87 C 0.9243(5) 0.4282(5) 0.1534(5) 0.116(4) Uani 1 1 d . . . . .
H87A H 0.929352 0.412375 0.181624 0.174 Uiso 1 1 calc R U . . .
H87B H 0.958959 0.421989 0.135603 0.174 Uiso 1 1 calc R U . . .
H87C H 0.923280 0.458665 0.159801 0.174 Uiso 1 1 calc R U . . .
C88 C 0.7695(4) 0.4723(3) 0.2636(3) 0.055(2) Uani 1 1 d . . . . .
H88A H 0.809385 0.487551 0.264280 0.066 Uiso 1 1 calc R U . . .
H88B H 0.736653 0.494022 0.263092 0.066 Uiso 1 1 calc R U . . .
C89 C 0.8862(4) 0.5853(3) 0.2494(3) 0.054(2) Uani 1 1 d . . . . .
C90 C 0.8793(4) 0.5663(3) 0.2067(3) 0.056(2) Uani 1 1 d . . . . .
C91 C 0.9289(4) 0.5658(3) 0.1803(3) 0.070(3) Uani 1 1 d . . . . .
H91 H 0.923513 0.552741 0.151698 0.084 Uiso 1 1 calc R U . . .
C92 C 0.9866(4) 0.5837(4) 0.1941(3) 0.075(3) Uani 1 1 d . . . . .
C93 C 0.9923(4) 0.6011(3) 0.2370(3) 0.067(3) Uani 1 1 d . . . . .
H93 H 1.031351 0.612346 0.247668 0.081 Uiso 1 1 calc R U . . .
C94 C 0.9444(3) 0.6031(3) 0.2655(3) 0.050(2) Uani 1 1 d . . . . .
C95 C 1.0402(5) 0.5825(5) 0.1660(4) 0.110(4) Uani 1 1 d . . . . .
C96 C 1.0274(6) 0.5583(8) 0.1226(5) 0.188(10) Uani 1 1 d . . . . .
H96A H 1.064197 0.558749 0.105884 0.282 Uiso 1 1 calc R U . . .
H96B H 1.016741 0.528866 0.129152 0.282 Uiso 1 1 calc R U . . .
H96C H 0.992819 0.571582 0.104590 0.282 Uiso 1 1 calc R U . . .
C97 C 1.0601(6) 0.6299(7) 0.1564(5) 0.157(7) Uani 1 1 d . . . . .
H97A H 1.095293 0.629690 0.137951 0.235 Uiso 1 1 calc R U . . .
H97B H 1.025434 0.644962 0.140395 0.235 Uiso 1 1 calc R U . . .
H97C H 1.071970 0.644364 0.184753 0.235 Uiso 1 1 calc R U . . .
C98 C 1.0959(5) 0.5604(6) 0.1920(5) 0.143(7) Uani 1 1 d . . . . .
H98A H 1.130802 0.559731 0.173360 0.214 Uiso 1 1 calc R U . . .
H98B H 1.107654 0.576058 0.219626 0.214 Uiso 1 1 calc R U . . .
H98C H 1.084468 0.531301 0.199394 0.214 Uiso 1 1 calc R U . . .
C99 C 0.9528(3) 0.6234(2) 0.3093(3) 0.050(2) Uani 1 1 d . . . . .
H99A H 0.911807 0.633003 0.317403 0.060 Uiso 1 1 calc R U . . .
H99B H 0.978464 0.649026 0.306504 0.060 Uiso 1 1 calc R U . . .
C100 C 0.9464(3) 0.5800(2) 0.3802(2) 0.0358(16) Uani 1 1 d . . . . .
C101 C 0.9827(3) 0.5964(2) 0.3487(2) 0.0389(16) Uani 1 1 d . . . . .
C102 C 1.0457(3) 0.5874(2) 0.3533(2) 0.0432(18) Uani 1 1 d . . . . .
H102 H 1.070859 0.598882 0.331864 0.052 Uiso 1 1 calc R U . . .
C103 C 1.0734(3) 0.5626(2) 0.3872(2) 0.0397(17) Uani 1 1 d . . . . .
C104 C 1.0356(3) 0.5476(2) 0.4190(2) 0.0400(17) Uani 1 1 d . . . . .
H104 H 1.053894 0.531315 0.443267 0.048 Uiso 1 1 calc R U . . .
C105 C 0.9727(3) 0.5554(2) 0.4170(2) 0.0386(16) Uani 1 1 d . . . . .
C106 C 1.1433(3) 0.5522(2) 0.3893(3) 0.0479(19) Uani 1 1 d . . . . .
C107 C 1.1549(3) 0.5259(3) 0.3475(3) 0.055(2) Uani 1 1 d . . . . .
H10D H 1.140195 0.541743 0.320555 0.083 Uiso 1 1 calc R U . . .
H10E H 1.199210 0.520402 0.347220 0.083 Uiso 1 1 calc R U . . .
H10F H 1.132599 0.498970 0.348290 0.083 Uiso 1 1 calc R U . . .
C108 C 1.1801(3) 0.5933(3) 0.3873(3) 0.064(2) Uani 1 1 d . . . . .
H10G H 1.165826 0.608989 0.360118 0.097 Uiso 1 1 calc R U . . .
H10H H 1.173941 0.610610 0.413657 0.097 Uiso 1 1 calc R U . . .
H10I H 1.224028 0.586598 0.386710 0.097 Uiso 1 1 calc R U . . .
C109 C 1.1656(3) 0.5285(3) 0.4310(3) 0.058(2) Uani 1 1 d . . . . .
H10J H 1.142163 0.502024 0.432630 0.086 Uiso 1 1 calc R U . . .
H10K H 1.209564 0.521939 0.430393 0.086 Uiso 1 1 calc R U . . .
H10L H 1.159477 0.545951 0.457340 0.086 Uiso 1 1 calc R U . . .
C110 C 0.9342(3) 0.5392(2) 0.4530(2) 0.0407(17) Uani 1 1 d . . . . .
H11C H 0.893663 0.529852 0.438881 0.049 Uiso 1 1 calc R U . . .
H11D H 0.954955 0.514186 0.467427 0.049 Uiso 1 1 calc R U . . .
C111 C 0.8786(3) 0.6029(2) 0.4824(2) 0.0368(16) Uani 1 1 d D . . . .
C112 C 0.9238(3) 0.5716(2) 0.4885(2) 0.0354(16) Uani 1 1 d . . . . .
C113 C 0.9634(3) 0.5734(2) 0.5279(2) 0.0387(17) Uani 1 1 d . . . . .
H113 H 0.995412 0.552880 0.531942 0.046 Uiso 1 1 calc R U . . .
C114 C 0.9586(3) 0.6028(2) 0.5609(2) 0.0381(16) Uani 1 1 d . . . . .
C115 C 0.9136(3) 0.6342(2) 0.5527(2) 0.0428(17) Uani 1 1 d . . . . .
H115 H 0.910374 0.655928 0.574353 0.051 Uiso 1 1 calc R U . . .
C116 C 0.8728(3) 0.6348(2) 0.5136(2) 0.0379(16) Uani 1 1 d . . . . .
C117 C 1.0003(3) 0.6030(3) 0.6049(3) 0.0494(19) Uani 1 1 d . . . . .
C118 C 1.0289(5) 0.6466(3) 0.6137(3) 0.074(3) Uani 1 1 d . . . . .
H11E H 1.054461 0.653923 0.589417 0.111 Uiso 1 1 calc R U . . .
H11F H 0.996041 0.667762 0.615077 0.111 Uiso 1 1 calc R U . . .
H11G H 1.054570 0.646269 0.642199 0.111 Uiso 1 1 calc R U . . .
C119 C 0.9606(4) 0.5923(3) 0.6433(3) 0.067(2) Uani 1 1 d . . . . .
H11H H 0.941822 0.564289 0.638103 0.100 Uiso 1 1 calc R U . . .
H11I H 0.986521 0.592168 0.671662 0.100 Uiso 1 1 calc R U . . .
H11J H 0.927992 0.613661 0.644541 0.100 Uiso 1 1 calc R U . . .
C120 C 1.0531(4) 0.5703(3) 0.6047(3) 0.061(2) Uani 1 1 d . . . . .
H12A H 1.035713 0.541952 0.599128 0.092 Uiso 1 1 calc R U . . .
H12B H 1.079794 0.577577 0.581075 0.092 Uiso 1 1 calc R U . . .
H12C H 1.077460 0.570666 0.633791 0.092 Uiso 1 1 calc R U . . .
C121 C 0.8288(3) 0.6718(2) 0.5044(3) 0.0435(17) Uani 1 1 d . . . . .
H12D H 0.816813 0.672414 0.471771 0.052 Uiso 1 1 calc R U . . .
H12E H 0.852098 0.698186 0.511874 0.052 Uiso 1 1 calc R U . . .
C122 C 0.7133(3) 0.6597(2) 0.5068(2) 0.0357(16) Uani 1 1 d . . . . .
C123 C 0.7700(3) 0.6732(2) 0.5282(2) 0.0406(17) Uani 1 1 d . . . . .
C124 C 0.7698(3) 0.6906(2) 0.5706(3) 0.0475(19) Uani 1 1 d . . . . .
H124 H 0.807866 0.699933 0.585281 0.057 Uiso 1 1 calc R U . . .
C125 C 0.7156(4) 0.6953(3) 0.5931(3) 0.053(2) Uani 1 1 d . . . . .
C126 C 0.6614(3) 0.6817(2) 0.5705(2) 0.0450(18) Uani 1 1 d . . . . .
H126 H 0.624062 0.684724 0.584554 0.054 Uiso 1 1 calc R U . . .
C127 C 0.6589(3) 0.6636(2) 0.5279(2) 0.0382(16) Uani 1 1 d . . . . .
C128 C 0.7190(4) 0.7157(4) 0.6395(3) 0.077(3) Uani 1 1 d D . . . .
C129 C 0.6521(7) 0.7208(5) 0.6566(5) 0.082(2) Uiso 0.652(11) 1 d D . P A 1
H12F H 0.628154 0.694884 0.650023 0.123 Uiso 0.652(11) 1 calc R U P A 1
H12G H 0.655905 0.725846 0.688995 0.123 Uiso 0.652(11) 1 calc R U P A 1
H12H H 0.630942 0.744903 0.641369 0.123 Uiso 0.652(11) 1 calc R U P A 1
C130 C 0.7638(8) 0.7521(5) 0.6463(6) 0.082(2) Uiso 0.652(11) 1 d D . P A 1
H13A H 0.763012 0.763136 0.676754 0.123 Uiso 0.652(11) 1 calc R U P A 1
H13B H 0.805595 0.742146 0.641759 0.123 Uiso 0.652(11) 1 calc R U P A 1
H13C H 0.752050 0.774593 0.624673 0.123 Uiso 0.652(11) 1 calc R U P A 1
C131 C 0.7460(8) 0.6780(5) 0.6719(5) 0.082(2) Uiso 0.652(11) 1 d D . P A 1
H13D H 0.718247 0.653444 0.668698 0.123 Uiso 0.652(11) 1 calc R U P A 1
H13E H 0.787031 0.669813 0.663728 0.123 Uiso 0.652(11) 1 calc R U P A 1
H13F H 0.748997 0.687759 0.703070 0.123 Uiso 0.652(11) 1 calc R U P A 1
C132 C 0.5966(3) 0.6539(2) 0.5038(2) 0.0403(17) Uani 1 1 d . . . . .
H13G H 0.566679 0.647344 0.525913 0.048 Uiso 1 1 calc R U . . .
H13H H 0.600007 0.628695 0.484453 0.048 Uiso 1 1 calc R U . . .
C133 C 0.5919(3) 0.6972(2) 0.4328(3) 0.0403(17) Uani 1 1 d . . . . .
C134 C 0.5735(3) 0.6914(2) 0.4753(2) 0.0411(17) Uani 1 1 d . . . . .
C135 C 0.5362(3) 0.7211(3) 0.4929(3) 0.054(2) Uani 1 1 d . . . . .
H135 H 0.522182 0.715919 0.521622 0.065 Uiso 1 1 calc R U . . .
C136 C 0.5174(4) 0.7593(3) 0.4702(3) 0.066(2) Uani 1 1 d . . . . .
C137 C 0.5406(4) 0.7655(3) 0.4291(3) 0.063(2) Uani 1 1 d . . . . .
H137 H 0.530997 0.791240 0.413615 0.075 Uiso 1 1 calc R U . . .
C138 C 0.5771(3) 0.7359(2) 0.4093(2) 0.0418(17) Uani 1 1 d . . . . .
C139 C 0.4776(6) 0.7920(4) 0.4914(3) 0.089(3) Uani 1 1 d D . . . .
C140 C 0.4164(9) 0.7667(7) 0.5050(7) 0.100(3) Uiso 0.586(11) 1 d D . P B 1
H14A H 0.428981 0.743339 0.525411 0.150 Uiso 0.586(11) 1 calc R U P B 1
H14B H 0.389642 0.786206 0.519880 0.150 Uiso 0.586(11) 1 calc R U P B 1
H14C H 0.393827 0.755224 0.477964 0.150 Uiso 0.586(11) 1 calc R U P B 1
C141 C 0.4584(11) 0.8255(7) 0.4620(7) 0.100(3) Uiso 0.586(11) 1 d D . P B 1
H14D H 0.439762 0.813723 0.433707 0.150 Uiso 0.586(11) 1 calc R U P B 1
H14E H 0.427864 0.843034 0.475696 0.150 Uiso 0.586(11) 1 calc R U P B 1
H14F H 0.494108 0.842970 0.456127 0.150 Uiso 0.586(11) 1 calc R U P B 1
C142 C 0.5069(10) 0.8048(7) 0.5358(6) 0.100(3) Uiso 0.586(11) 1 d D . P B 1
H14G H 0.518423 0.779479 0.553487 0.150 Uiso 0.586(11) 1 calc R U P B 1
H14H H 0.543868 0.821734 0.531897 0.150 Uiso 0.586(11) 1 calc R U P B 1
H14I H 0.477624 0.821797 0.551466 0.150 Uiso 0.586(11) 1 calc R U P B 1
C143 C 0.6025(3) 0.7450(2) 0.3646(2) 0.0434(18) Uani 1 1 d . . . . .
H14J H 0.637878 0.725856 0.360841 0.052 Uiso 1 1 calc R U . . .
H14K H 0.617878 0.774523 0.364373 0.052 Uiso 1 1 calc R U . . .
C144 C 0.5516(3) 0.7025(2) 0.2986(2) 0.0447(18) Uani 1 1 d . . . . .
C145 C 0.5539(3) 0.7387(2) 0.3254(3) 0.0445(18) Uani 1 1 d . . . . .
C146 C 0.5104(3) 0.7716(2) 0.3156(3) 0.0473(18) Uani 1 1 d . . . . .
H146 H 0.512377 0.796200 0.333919 0.057 Uiso 1 1 calc R U . . .
C147 C 0.4652(3) 0.7692(2) 0.2803(3) 0.0506(19) Uani 1 1 d . . . . .
C148 C 0.4630(4) 0.7327(3) 0.2559(3) 0.055(2) Uani 1 1 d . . . . .
H148 H 0.430509 0.729556 0.232825 0.065 Uiso 1 1 calc R U . . .
C149 C 0.5054(3) 0.7000(2) 0.2627(3) 0.0480(19) Uani 1 1 d . . . . .
C150 C 0.4184(4) 0.8052(3) 0.2699(3) 0.064(2) Uani 1 1 d . . . . .
C151 C 0.4351(5) 0.8457(3) 0.2984(4) 0.100(4) Uani 1 1 d . . . . .
H15A H 0.404264 0.867825 0.290777 0.149 Uiso 1 1 calc R U . . .
H15B H 0.435462 0.838783 0.330249 0.149 Uiso 1 1 calc R U . . .
H15C H 0.475968 0.855923 0.291910 0.149 Uiso 1 1 calc R U . . .
C152 C 0.3542(4) 0.7897(3) 0.2809(4) 0.082(3) Uani 1 1 d . . . . .
H15D H 0.323869 0.812393 0.274391 0.123 Uiso 1 1 calc R U . . .
H15E H 0.342361 0.764826 0.262572 0.123 Uiso 1 1 calc R U . . .
H15F H 0.355526 0.782179 0.312647 0.123 Uiso 1 1 calc R U . . .
C153 C 0.4165(4) 0.8171(3) 0.2200(3) 0.076(3) Uani 1 1 d . . . . .
H15G H 0.386601 0.840006 0.213507 0.115 Uiso 1 1 calc R U . . .
H15H H 0.457519 0.826509 0.212934 0.115 Uiso 1 1 calc R U . . .
H15I H 0.404105 0.792256 0.201650 0.115 Uiso 1 1 calc R U . . .
C154 C 0.5046(4) 0.6635(3) 0.2298(3) 0.058(2) Uani 1 1 d . . . . .
H15J H 0.524872 0.638536 0.244783 0.070 Uiso 1 1 calc R U . . .
H15K H 0.461229 0.655707 0.220505 0.070 Uiso 1 1 calc R U . . .
C155 C 0.6006(4) 0.6746(2) 0.1898(3) 0.057(2) Uani 1 1 d . . . . .
C156 C 0.5371(4) 0.6745(3) 0.1890(3) 0.054(2) Uani 1 1 d . . . . .
C157 C 0.5028(4) 0.6883(3) 0.1498(3) 0.059(2) Uani 1 1 d . . . . .
H157 H 0.459049 0.688864 0.149103 0.070 Uiso 1 1 calc R U . . .
C158 C 0.5308(5) 0.7012(3) 0.1122(3) 0.069(3) Uani 1 1 d . . . . .
C159 C 0.5966(4) 0.6992(3) 0.1147(3) 0.063(2) Uani 1 1 d . . . . .
H159 H 0.617287 0.707640 0.089485 0.076 Uiso 1 1 calc R U . . .
C160 C 0.6304(4) 0.6857(3) 0.1520(3) 0.062(2) Uani 1 1 d . . . . .
C161 C 0.4936(5) 0.7143(3) 0.0687(3) 0.081(3) Uani 1 1 d . . . . .
C162 C 0.4299(7) 0.7285(5) 0.0764(4) 0.143(6) Uani 1 1 d . . . . .
H16A H 0.407822 0.736527 0.047771 0.215 Uiso 1 1 calc R U . . .
H16B H 0.407862 0.705325 0.089879 0.215 Uiso 1 1 calc R U . . .
H16C H 0.432263 0.752975 0.096606 0.215 Uiso 1 1 calc R U . . .
C163 C 0.5261(7) 0.7506(4) 0.0448(4) 0.111(5) Uani 1 1 d . . . . .
H16D H 0.568055 0.741801 0.039479 0.167 Uiso 1 1 calc R U . . .
H16E H 0.502750 0.756991 0.016195 0.167 Uiso 1 1 calc R U . . .
H16F H 0.527941 0.775963 0.063809 0.167 Uiso 1 1 calc R U . . .
C164 C 0.4925(6) 0.6766(4) 0.0357(4) 0.106(4) Uani 1 1 d . . . . .
H16G H 0.534934 0.668111 0.031394 0.159 Uiso 1 1 calc R U . . .
H16H H 0.470491 0.652758 0.047955 0.159 Uiso 1 1 calc R U . . .
H16I H 0.471380 0.685163 0.006928 0.159 Uiso 1 1 calc R U . . .
C165 C 0.7000(4) 0.6831(3) 0.1537(4) 0.075(3) Uani 1 1 d . . . . .
H16J H 0.717757 0.689938 0.184323 0.090 Uiso 1 1 calc R U . . .
H16K H 0.715208 0.704425 0.133027 0.090 Uiso 1 1 calc R U . . .
C166 C 0.7537(3) 0.6138(3) 0.1713(3) 0.060(2) Uani 1 1 d . . . . .
C167 C 0.7221(4) 0.6393(3) 0.1407(3) 0.075(3) Uani 1 1 d D . . . .
C168 C 0.7025(5) 0.6204(4) 0.0997(4) 0.077(3) Uiso 0.685(10) 1 d D . P C 1
H168 H 0.677580 0.637128 0.078942 0.093 Uiso 0.685(10) 1 calc R U P C 1
C169 C 0.7167(6) 0.5780(4) 0.0862(4) 0.069(3) Uiso 0.685(10) 1 d D . P C 1
C170 C 0.7560(7) 0.5557(5) 0.1172(4) 0.067(4) Uiso 0.685(10) 1 d D . P C 1
H170 H 0.766623 0.527155 0.111304 0.080 Uiso 0.685(10) 1 calc R U P C 1
C171 C 0.7797(3) 0.5752(3) 0.1566(3) 0.062(2) Uani 1 1 d D . . . .
C174 C 0.7029(16) 0.6847(9) 0.6763(9) 0.082(2) Uiso 0.348(11) 1 d D . P A 2
H17J H 0.705886 0.699450 0.705197 0.123 Uiso 0.348(11) 1 calc R U P A 2
H17K H 0.660780 0.674169 0.669513 0.123 Uiso 0.348(11) 1 calc R U P A 2
H17L H 0.731921 0.660868 0.677668 0.123 Uiso 0.348(11) 1 calc R U P A 2
C175 C 0.4907(15) 0.8346(7) 0.4771(11) 0.100(3) Uiso 0.414(11) 1 d D . P B 2
H17M H 0.496568 0.834586 0.445074 0.150 Uiso 0.414(11) 1 calc R U P B 2
H17N H 0.456097 0.853267 0.482680 0.150 Uiso 0.414(11) 1 calc R U P B 2
H17O H 0.528401 0.844963 0.493976 0.150 Uiso 0.414(11) 1 calc R U P B 2
C176 C 0.8178(4) 0.5480(3) 0.1896(3) 0.064(2) Uani 1 1 d . . . . .
H17P H 0.825016 0.520336 0.175210 0.077 Uiso 1 1 calc R U . . .
H17Q H 0.793535 0.542404 0.215457 0.077 Uiso 1 1 calc R U . . .
C177 C 0.6552(4) 0.5542(3) 0.2442(3) 0.060(2) Uani 1 1 d . . . . .
C178 C 0.6331(4) 0.5525(3) 0.1961(3) 0.065(2) Uani 1 1 d . . . . .
H17R H 0.666528 0.542555 0.178829 0.097 Uiso 1 1 calc R U . . .
H17S H 0.620217 0.580959 0.185922 0.097 Uiso 1 1 calc R U . . .
H17T H 0.597976 0.533060 0.191857 0.097 Uiso 1 1 calc R U . . .
C179 C 0.6149(4) 0.4540(3) 0.3341(3) 0.059(2) Uani 1 1 d . . . . .
C180 C 0.5844(6) 0.4151(3) 0.3205(5) 0.109(4) Uani 1 1 d . . . . .
H18J H 0.543434 0.421404 0.305682 0.164 Uiso 1 1 calc R U . . .
H18K H 0.579876 0.397333 0.346880 0.164 Uiso 1 1 calc R U . . .
H18L H 0.608942 0.399937 0.299676 0.164 Uiso 1 1 calc R U . . .
C181 C 0.9389(4) 0.4998(3) 0.2958(3) 0.060(2) Uani 1 1 d . . . . .
C182 C 0.9859(6) 0.4823(5) 0.2701(4) 0.117(5) Uani 1 1 d . . . . .
H18M H 0.968118 0.459673 0.250718 0.176 Uiso 1 1 calc R U . . .
H18N H 1.019439 0.470752 0.290510 0.176 Uiso 1 1 calc R U . . .
H18O H 1.002233 0.504684 0.251738 0.176 Uiso 1 1 calc R U . . .
C183 C 0.4641(4) 0.6664(3) 0.3705(3) 0.052(2) Uani 1 1 d . . . . .
C184 C 0.4121(4) 0.6958(3) 0.3715(4) 0.072(3) Uani 1 1 d . . . . .
H18P H 0.417500 0.719415 0.350921 0.108 Uiso 1 1 calc R U . . .
H18Q H 0.410583 0.706849 0.401973 0.108 Uiso 1 1 calc R U . . .
H18R H 0.373556 0.680904 0.362393 0.108 Uiso 1 1 calc R U . . .
C185 C 0.7704(3) 0.5719(2) 0.5487(3) 0.0430(18) Uani 1 1 d . . . . .
C186 C 0.7861(3) 0.5787(3) 0.5962(3) 0.053(2) Uani 1 1 d . . . . .
H18S H 0.828874 0.588518 0.601038 0.080 Uiso 1 1 calc R U . . .
H18T H 0.781467 0.551999 0.612309 0.080 Uiso 1 1 calc R U . . .
H18U H 0.758400 0.600090 0.607190 0.080 Uiso 1 1 calc R U . . .
C187 C 0.7256(4) 0.7793(4) 0.2928(3) 0.070(3) Uani 1 1 d . . . . .
C188 C 0.7414(5) 0.8229(3) 0.3060(4) 0.083(3) Uani 1 1 d . . . . .
H18V H 0.785299 0.827925 0.302663 0.124 Uiso 1 1 calc R U . . .
H18W H 0.733306 0.827226 0.337373 0.124 Uiso 1 1 calc R U . . .
H18X H 0.716363 0.842662 0.286960 0.124 Uiso 1 1 calc R U . . .
C189 C 0.7723(6) 0.5685(7) 0.1115(5) 0.054(8) Uiso 0.315(10) 1 d D . P C 2
H189 H 0.790578 0.543397 0.100993 0.064 Uiso 0.315(10) 1 calc R U P C 2
N8 N 0.9088(4) 0.3590(3) 0.2579(3) 0.092(3) Uani 1 1 d . . . . .
C203 C 0.9100(4) 0.3254(4) 0.2708(4) 0.076(3) Uani 1 1 d . . . . .
C204 C 0.9110(4) 0.2814(3) 0.2871(3) 0.072(3) Uani 1 1 d . . . . .
H20D H 0.919674 0.262171 0.262740 0.108 Uiso 1 1 calc R U . . .
H20E H 0.870732 0.274312 0.297614 0.108 Uiso 1 1 calc R U . . .
H20F H 0.943161 0.278322 0.311880 0.108 Uiso 1 1 calc R U . . .
N9 N 0.4018(12) 0.2930(9) 0.0493(9) 0.267(11) Uiso 1 1 d . . . . .
C206 C 0.4477(9) 0.3385(7) 0.1134(7) 0.179(8) Uiso 1 1 d . . . . .
H20G H 0.491574 0.342857 0.109501 0.268 Uiso 1 1 calc R U . . .
H20H H 0.443650 0.322756 0.141237 0.268 Uiso 1 1 calc R U . . .
H20I H 0.427129 0.366019 0.114979 0.268 Uiso 1 1 calc R U . . .
C205 C 0.4207(11) 0.3156(8) 0.0777(9) 0.188(8) Uiso 1 1 d . . . . .
N7 N 0.8619(5) 0.3683(3) 0.4969(3) 0.097(3) Uani 1 1 d . . . . .
C202 C 0.9665(4) 0.3437(3) 0.5380(3) 0.058(2) Uani 1 1 d . . . . .
H20J H 1.000389 0.349851 0.519430 0.088 Uiso 1 1 calc R U . . .
H20K H 0.965419 0.313188 0.544183 0.088 Uiso 1 1 calc R U . . .
H20L H 0.973086 0.359265 0.566347 0.088 Uiso 1 1 calc R U . . .
C201 C 0.9085(5) 0.3567(3) 0.5147(3) 0.064(2) Uani 1 1 d . . . . .
N10 N 0.1892(6) 0.4226(4) 0.2888(4) 0.121(4) Uani 1 1 d . . . . .
C207 C 0.2140(6) 0.4493(4) 0.2713(4) 0.092(3) Uani 1 1 d . . . . .
C208 C 0.2435(6) 0.4843(4) 0.2495(4) 0.096(3) Uani 1 1 d . . . . .
H20M H 0.256649 0.474706 0.220725 0.143 Uiso 1 1 calc R U . . .
H20N H 0.279492 0.494006 0.268679 0.143 Uiso 1 1 calc R U . . .
H20O H 0.214004 0.507695 0.244484 0.143 Uiso 1 1 calc R U . . .
H12 H 0.684(3) 0.656(2) 0.446(3) 0.143 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1 Co1 2.6425(12) . ?
Br1 Co2 3.0658(13) . ?
Br1 Co3 2.9972(13) . ?
Br1 Co4 2.7492(13) . ?
Br1 Na1 3.078(4) . ?
Co1 O1 2.111(4) . ?
Co1 O2 2.022(5) . ?
Co1 O3 2.088(4) . ?
Co1 N1 2.132(7) . ?
Co1 N2 2.070(6) . ?
Co2 O1 1.920(4) . ?
Co2 O9 1.941(5) . ?
Co2 O10 1.974(5) . ?
Co2 N3 2.132(7) . ?
Co3 O3 1.928(4) . ?
Co3 O13 1.987(5) . ?
Co3 O14 1.952(5) . ?
Co3 N4 2.104(7) . ?
Co4 O2 1.944(4) . ?
Co4 O11 1.957(4) . ?
Co4 O12 1.963(5) . ?
Co4 N5 2.099(7) . ?
Na1 O15 2.360(7) . ?
Na1 O16 2.371(8) . ?
Na1 N6 2.370(12) . ?
O1 C1 1.393(8) . ?
O2 C12 1.371(8) . ?
O3 C23 1.395(8) . ?
O4 H4 0.8400 . ?
O4 C34 1.392(10) . ?
O5 C45 1.362(11) . ?
O6 H6 0.8400 . ?
O6 C56 1.348(10) . ?
O7 H7 0.8400 . ?
O7 C67 1.372(10) . ?
O8 C78 1.359(10) . ?
O9 C89 1.354(9) . ?
O10 C100 1.383(7) . ?
O11 H11 0.876(10) . ?
O11 C111 1.399(8) . ?
O12 C122 1.369(8) . ?
O12 H12 0.878(10) . ?
O13 C133 1.368(8) . ?
O14 C144 1.343(8) . ?
O15 C155 1.393(10) . ?
O16 C166 1.356(10) . ?
N1 C177 1.142(10) . ?
N2 C179 1.135(10) . ?
N3 C181 1.105(10) . ?
N4 C183 1.123(9) . ?
N5 C185 1.146(9) . ?
N6 C187 1.141(12) . ?
C1 C2 1.414(10) . ?
C1 C6 1.395(10) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C128 1.63(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C1B C128 1.544(19) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
C1C C139 1.47(2) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1D C139 1.65(2) . ?
C1E C1F 1.44(2) . ?
C1E C18A 1.51(2) . ?
C1E C189 1.38(2) . ?
C1F H1F 0.9500 . ?
C1F C167 1.37(2) . ?
C2 C3 1.404(10) . ?
C2 C88 1.482(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(11) . ?
C4 C5 1.378(11) . ?
C4 C7 1.545(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(10) . ?
C6 C11 1.504(10) . ?
C7 C8 1.557(13) . ?
C7 C9 1.541(13) . ?
C7 C10 1.508(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 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C13 1.494(9) . ?
C12 C13 1.395(9) . ?
C12 C17 1.402(9) . ?
C13 C14 1.407(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(10) . ?
C15 C16 1.400(10) . ?
C15 C18 1.540(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(10) . ?
C17 C22 1.498(9) . ?
C17A C17B 1.530(17) . ?
C17A C17C 1.583(17) . ?
C17A C17D 1.506(17) . ?
C17A C169 1.51(2) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17C H17D 0.9800 . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C17D H17G 0.9800 . ?
C17D H17H 0.9800 . ?
C17D H17I 0.9800 . ?
C18 C19 1.510(11) . ?
C18 C20 1.574(14) . ?
C18 C21 1.489(12) . ?
C18A C18B 1.539(19) . ?
C18A C18C 1.517(19) . ?
C18A C18D 1.508(18) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18C H18D 0.9800 . ?
C18C H18E 0.9800 . ?
C18C H18F 0.9800 . ?
C18D H18G 0.9800 . ?
C18D H18H 0.9800 . ?
C18D H18I 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C24 1.517(10) . ?
C23 C24 1.377(10) . ?
C23 C28 1.393(10) . ?
C24 C25 1.417(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.400(10) . ?
C26 C27 1.369(11) . ?
C26 C29 1.524(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.407(10) . ?
C28 C33 1.513(11) . ?
C29 C30 1.604(12) . ?
C29 C30A 1.489(13) . ?
C29 C31 1.503(12) . ?
C29 C31A 1.496(12) . ?
C29 C32 1.520(12) . ?
C29 C32A 1.610(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C35 1.538(11) . ?
C34 C35 1.369(12) . ?
C34 C39 1.413(12) . ?
C35 C36 1.376(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(11) . ?
C37 C38 1.418(13) . ?
C37 C40 1.528(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.350(12) . ?
C39 C44 1.531(12) . ?
C40 C41 1.501(15) . ?
C40 C42 1.604(18) . ?
C40 C43 1.496(17) . ?
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 C46 1.516(13) . ?
C45 C46 1.410(14) . ?
C45 C50 1.405(13) . ?
C46 C47 1.397(15) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(15) . ?
C48 C49 1.401(16) . ?
C48 C51 1.545(17) . ?
C49 H49 0.9500 . ?
C49 C50 1.427(14) . ?
C50 C55 1.533(15) . ?
C51 C52 1.546(19) . ?
C51 C53 1.53(2) . ?
C51 C54 1.53(2) . ?
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 C57 1.490(13) . ?
C56 C57 1.386(13) . ?
C56 C61 1.388(13) . ?
C57 C58 1.412(13) . ?
C58 H58 0.9500 . ?
C58 C59 1.437(13) . ?
C59 C60 1.371(13) . ?
C59 C62 1.500(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.401(13) . ?
C61 C66 1.505(14) . ?
C62 C63 1.537(15) . ?
C62 C64 1.568(17) . ?
C62 C65 1.581(17) . ?
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 C68 1.512(15) . ?
C67 C68 1.398(14) . ?
C67 C72 1.346(14) . ?
C68 C69 1.401(14) . ?
C69 H69 0.9500 . ?
C69 C70 1.399(16) . ?
C70 C71 1.440(16) . ?
C70 C73 1.552(14) . ?
C71 H71 0.9500 . ?
C71 C72 1.399(13) . ?
C72 C77 1.566(13) . ?
C73 C74 1.498(17) . ?
C73 C74A 1.59(2) . ?
C73 C75 1.664(18) . ?
C73 C75A 1.60(2) . ?
C73 C76 1.437(16) . ?
C73 C76A 1.437(19) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75A H75D 0.9800 . ?
C75A H75E 0.9800 . ?
C75A H75F 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76A H76D 0.9800 . ?
C76A H76E 0.9800 . ?
C76A H76F 0.9800 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C79 1.524(12) . ?
C78 C79 1.409(11) . ?
C78 C83 1.386(11) . ?
C79 C80 1.366(12) . ?
C80 H80 0.9500 . ?
C80 C81 1.419(13) . ?
C81 C82 1.394(12) . ?
C81 C84 1.521(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.372(11) . ?
C83 C88 1.520(11) . ?
C84 C85 1.515(16) . ?
C84 C86 1.528(15) . ?
C84 C87 1.575(17) . ?
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 . ?
C89 C90 1.410(12) . ?
C89 C94 1.429(11) . ?
C90 C91 1.390(12) . ?
C90 C176 1.508(12) . ?
C91 H91 0.9500 . ?
C91 C92 1.404(13) . ?
C92 C93 1.393(13) . ?
C92 C95 1.494(14) . ?
C93 H93 0.9500 . ?
C93 C94 1.404(11) . ?
C94 C99 1.459(11) . ?
C95 C96 1.515(18) . ?
C95 C97 1.59(2) . ?
C95 C98 1.548(19) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C101 1.551(10) . ?
C100 C101 1.383(9) . ?
C100 C105 1.429(10) . ?
C101 C102 1.392(10) . ?
C102 H102 0.9500 . ?
C102 C103 1.381(10) . ?
C103 C104 1.391(10) . ?
C103 C106 1.550(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.385(9) . ?
C105 C110 1.510(10) . ?
C106 C107 1.540(11) . ?
C106 C108 1.525(11) . ?
C106 C109 1.502(11) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 C112 1.504(10) . ?
C111 C112 1.395(9) . ?
C111 C116 1.386(10) . ?
C112 C113 1.402(9) . ?
C113 H113 0.9500 . ?
C113 C114 1.367(10) . ?
C114 C115 1.398(10) . ?
C114 C117 1.536(10) . ?
C115 H115 0.9500 . ?
C115 C116 1.409(10) . ?
C116 C121 1.517(10) . ?
C117 C118 1.523(11) . ?
C117 C119 1.532(11) . ?
C117 C120 1.544(11) . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C119 H11J 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9900 . ?
C121 H12E 0.9900 . ?
C121 C123 1.518(10) . ?
C122 C123 1.407(10) . ?
C122 C127 1.393(10) . ?
C123 C124 1.385(10) . ?
C124 H124 0.9500 . ?
C124 C125 1.414(11) . ?
C125 C126 1.376(11) . ?
C125 C128 1.527(12) . ?
C126 H126 0.9500 . ?
C126 C127 1.396(10) . ?
C127 C132 1.511(9) . ?
C128 C129 1.592(16) . ?
C128 C130 1.508(16) . ?
C128 C131 1.614(17) . ?
C128 C174 1.53(2) . ?
C129 H12F 0.9800 . ?
C129 H12G 0.9800 . ?
C129 H12H 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 H13D 0.9800 . ?
C131 H13E 0.9800 . ?
C131 H13F 0.9800 . ?
C132 H13G 0.9900 . ?
C132 H13H 0.9900 . ?
C132 C134 1.519(10) . ?
C133 C134 1.381(10) . ?
C133 C138 1.432(10) . ?
C134 C135 1.373(10) . ?
C135 H135 0.9500 . ?
C135 C136 1.427(12) . ?
C136 C137 1.383(12) . ?
C136 C139 1.521(13) . ?
C137 H137 0.9500 . ?
C137 C138 1.390(11) . ?
C138 C143 1.519(10) . ?
C139 C140 1.63(2) . ?
C139 C141 1.416(18) . ?
C139 C142 1.482(18) . ?
C139 C175 1.45(2) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 H14J 0.9900 . ?
C143 H14K 0.9900 . ?
C143 C145 1.524(10) . ?
C144 C145 1.397(10) . ?
C144 C149 1.410(10) . ?
C145 C146 1.416(10) . ?
C146 H146 0.9500 . ?
C146 C147 1.383(11) . ?
C147 C148 1.361(11) . ?
C147 C150 1.538(11) . ?
C148 H148 0.9500 . ?
C148 C149 1.388(11) . ?
C149 C154 1.513(11) . ?
C150 C151 1.562(14) . ?
C150 C152 1.539(13) . ?
C150 C153 1.540(13) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C154 H15J 0.9900 . ?
C154 H15K 0.9900 . ?
C154 C156 1.505(12) . ?
C155 C156 1.378(12) . ?
C155 C160 1.397(12) . ?
C156 C157 1.405(11) . ?
C157 H157 0.9500 . ?
C157 C158 1.388(13) . ?
C158 C159 1.427(13) . ?
C158 C161 1.532(13) . ?
C159 H159 0.9500 . ?
C159 C160 1.352(12) . ?
C160 C165 1.512(13) . ?
C161 C162 1.491(16) . ?
C161 C163 1.551(16) . ?
C161 C164 1.542(15) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 H16J 0.9900 . ?
C165 H16K 0.9900 . ?
C165 C167 1.522(13) . ?
C166 C167 1.360(12) . ?
C166 C171 1.426(12) . ?
C167 C168 1.399(15) . ?
C168 H168 0.9500 . ?
C168 C169 1.440(16) . ?
C169 C170 1.396(16) . ?
C170 H170 0.9500 . ?
C170 C171 1.392(14) . ?
C171 C176 1.503(12) . ?
C171 C189 1.366(18) . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C174 H17L 0.9800 . ?
C175 H17M 0.9800 . ?
C175 H17N 0.9800 . ?
C175 H17O 0.9800 . ?
C176 H17P 0.9900 . ?
C176 H17Q 0.9900 . ?
C177 C178 1.481(13) . ?
C178 H17R 0.9800 . ?
C178 H17S 0.9800 . ?
C178 H17T 0.9800 . ?
C179 C180 1.439(13) . ?
C180 H18J 0.9800 . ?
C180 H18K 0.9800 . ?
C180 H18L 0.9800 . ?
C181 C182 1.440(14) . ?
C182 H18M 0.9800 . ?
C182 H18N 0.9800 . ?
C182 H18O 0.9800 . ?
C183 C184 1.464(12) . ?
C184 H18P 0.9800 . ?
C184 H18Q 0.9800 . ?
C184 H18R 0.9800 . ?
C185 C186 1.449(12) . ?
C186 H18S 0.9800 . ?
C186 H18T 0.9800 . ?
C186 H18U 0.9800 . ?
C187 C188 1.464(15) . ?
C188 H18V 0.9800 . ?
C188 H18W 0.9800 . ?
C188 H18X 0.9800 . ?
C189 H189 0.9500 . ?
N8 C203 1.128(13) . ?
C203 C204 1.472(15) . ?
C204 H20D 0.9800 . ?
C204 H20E 0.9800 . ?
C204 H20F 0.9800 . ?
N9 C205 1.16(3) . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
C206 C205 1.38(3) . ?
N7 C201 1.161(12) . ?
C202 H20J 0.9800 . ?
C202 H20K 0.9800 . ?
C202 H20L 0.9800 . ?
C202 C201 1.449(13) . ?
N10 C207 1.152(15) . ?
C207 C208 1.458(17) . ?
C208 H20M 0.9800 . ?
C208 H20N 0.9800 . ?
C208 H20O 0.9800 . ?

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
Co1 Br1 Co2 72.47(3) . . ?
Co1 Br1 Co3 74.26(3) . . ?
Co1 Br1 Co4 76.88(4) . . ?
Co1 Br1 Na1 117.11(8) . . ?
Co2 Br1 Na1 94.46(9) . . ?
Co3 Br1 Co2 143.81(4) . . ?
Co3 Br1 Na1 88.20(9) . . ?
Co4 Br1 Co2 91.87(4) . . ?
Co4 Br1 Co3 94.13(4) . . ?
Co4 Br1 Na1 165.85(8) . . ?
O1 Co1 Br1 89.18(12) . . ?
O1 Co1 N1 89.6(2) . . ?
O2 Co1 Br1 84.35(12) . . ?
O2 Co1 O1 90.60(17) . . ?
O2 Co1 O3 89.72(18) . . ?
O2 Co1 N1 171.0(2) . . ?
O2 Co1 N2 98.3(2) . . ?
O3 Co1 Br1 87.70(12) . . ?
O3 Co1 O1 176.81(17) . . ?
O3 Co1 N1 89.6(2) . . ?
N1 Co1 Br1 86.70(17) . . ?
N2 Co1 Br1 177.16(17) . . ?
N2 Co1 O1 91.74(19) . . ?
N2 Co1 O3 91.4(2) . . ?
N2 Co1 N1 90.6(2) . . ?
O1 Co2 Br1 81.17(13) . . ?
O1 Co2 O9 130.7(2) . . ?
O1 Co2 O10 120.52(19) . . ?
O1 Co2 N3 98.7(2) . . ?
O9 Co2 Br1 89.96(16) . . ?
O9 Co2 O10 105.7(2) . . ?
O9 Co2 N3 93.8(2) . . ?
O10 Co2 Br1 81.67(13) . . ?
O10 Co2 N3 94.3(2) . . ?
N3 Co2 Br1 175.15(18) . . ?
O3 Co3 Br1 81.04(13) . . ?
O3 Co3 O13 121.31(19) . . ?
O3 Co3 O14 127.2(2) . . ?
O3 Co3 N4 98.4(2) . . ?
O13 Co3 Br1 81.76(13) . . ?
O13 Co3 N4 92.2(2) . . ?
O14 Co3 Br1 94.35(14) . . ?
O14 Co3 O13 109.8(2) . . ?
O14 Co3 N4 92.0(2) . . ?
N4 Co3 Br1 172.45(18) . . ?
O2 Co4 Br1 82.93(14) . . ?
O2 Co4 O11 129.66(19) . . ?
O2 Co4 O12 123.75(18) . . ?
O2 Co4 N5 96.9(2) . . ?
O11 Co4 Br1 87.92(13) . . ?
O11 Co4 O12 105.45(19) . . ?
O11 Co4 N5 92.5(2) . . ?
O12 Co4 Br1 89.45(14) . . ?
O12 Co4 N5 90.3(2) . . ?
N5 Co4 Br1 179.57(16) . . ?
O15 Na1 Br1 110.0(2) . . ?
O15 Na1 O16 79.9(2) . . ?
O15 Na1 N6 94.9(3) . . ?
O16 Na1 Br1 107.1(2) . . ?
N6 Na1 Br1 113.3(3) . . ?
N6 Na1 O16 138.5(3) . . ?
Co2 O1 Co1 114.5(2) . . ?
C1 O1 Co1 116.7(4) . . ?
C1 O1 Co2 128.4(4) . . ?
Co4 O2 Co1 115.4(2) . . ?
C12 O2 Co1 121.5(4) . . ?
C12 O2 Co4 122.7(4) . . ?
Co3 O3 Co1 116.5(2) . . ?
C23 O3 Co1 117.4(4) . . ?
C23 O3 Co3 126.1(4) . . ?
C34 O4 H4 109.5 . . ?
C56 O6 H6 109.5 . . ?
C67 O7 H7 109.5 . . ?
C89 O9 Co2 122.9(4) . . ?
C100 O10 Co2 120.5(4) . . ?
Co4 O11 H11 123.9(16) . . ?
C111 O11 Co4 125.2(4) . . ?
C111 O11 H11 108.7(16) . . ?
Co4 O12 H12 118(8) . . ?
C122 O12 Co4 128.5(4) . . ?
C122 O12 H12 112(8) . . ?
C133 O13 Co3 124.9(4) . . ?
C144 O14 Co3 124.5(4) . . ?
C155 O15 Na1 143.3(5) . . ?
C166 O16 Na1 146.2(5) . . ?
C177 N1 Co1 168.7(6) . . ?
C179 N2 Co1 169.7(7) . . ?
C181 N3 Co2 155.5(7) . . ?
C183 N4 Co3 150.6(6) . . ?
C185 N5 Co4 154.0(6) . . ?
C187 N6 Na1 159.2(9) . . ?
O1 C1 C2 118.8(6) . . ?
O1 C1 C6 120.4(6) . . ?
C6 C1 C2 120.7(6) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C128 C1A H1AA 109.5 . . ?
C128 C1A H1AB 109.5 . . ?
C128 C1A H1AC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C128 C1B H1BA 109.5 . . ?
C128 C1B H1BB 109.5 . . ?
C128 C1B H1BC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C139 C1C H1CA 109.5 . . ?
C139 C1C H1CB 109.5 . . ?
C139 C1C H1CC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C139 C1D H1DA 109.5 . . ?
C139 C1D H1DB 109.5 . . ?
C139 C1D H1DC 109.5 . . ?
C1F C1E C18A 126(2) . . ?
C189 C1E C1F 115.4(18) . . ?
C189 C1E C18A 119(2) . . ?
C1E C1F H1F 121.1 . . ?
C167 C1F C1E 117.8(18) . . ?
C167 C1F H1F 121.1 . . ?
C1 C2 C88 118.2(6) . . ?
C3 C2 C1 117.6(7) . . ?
C3 C2 C88 124.1(7) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(7) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C7 124.1(7) . . ?
C5 C4 C3 116.9(7) . . ?
C5 C4 C7 119.0(7) . . ?
C4 C5 H5 118.1 . . ?
C4 C5 C6 123.8(8) . . ?
C6 C5 H5 118.1 . . ?
C1 C6 C11 123.1(6) . . ?
C5 C6 C1 117.8(7) . . ?
C5 C6 C11 118.8(7) . . ?
C4 C7 C8 109.4(7) . . ?
C9 C7 C4 109.1(7) . . ?
C9 C7 C8 107.3(8) . . ?
C10 C7 C4 112.0(8) . . ?
C10 C7 C8 108.0(8) . . ?
C10 C7 C9 110.9(8) . . ?
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 . . ?
C6 C11 H11A 109.3 . . ?
C6 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C13 C11 C6 111.6(5) . . ?
C13 C11 H11A 109.3 . . ?
C13 C11 H11B 109.3 . . ?
O2 C12 C13 120.1(6) . . ?
O2 C12 C17 118.7(6) . . ?
C13 C12 C17 121.1(6) . . ?
C12 C13 C11 120.7(6) . . ?
C12 C13 C14 117.3(6) . . ?
C14 C13 C11 121.6(6) . . ?
C13 C14 H14 118.0 . . ?
C15 C14 C13 123.9(7) . . ?
C15 C14 H14 118.0 . . ?
C14 C15 C16 116.9(6) . . ?
C14 C15 C18 123.2(6) . . ?
C16 C15 C18 119.9(6) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.2(6) . . ?
C17 C16 H16 118.9 . . ?
C12 C17 C22 120.7(6) . . ?
C16 C17 C12 118.5(6) . . ?
C16 C17 C22 120.7(6) . . ?
C17B C17A C17C 105.9(13) . . ?
C17D C17A C17B 110.1(14) . . ?
C17D C17A C17C 107.1(13) . . ?
C17D C17A C169 110.7(16) . . ?
C169 C17A C17B 114.3(17) . . ?
C169 C17A C17C 108.4(15) . . ?
C17A C17B H17A 109.5 . . ?
C17A C17B H17B 109.5 . . ?
C17A C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C17A C17C H17D 109.5 . . ?
C17A C17C H17E 109.5 . . ?
C17A C17C H17F 109.5 . . ?
H17D C17C H17E 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
C17A C17D H17G 109.5 . . ?
C17A C17D H17H 109.5 . . ?
C17A C17D H17I 109.5 . . ?
H17G C17D H17H 109.5 . . ?
H17G C17D H17I 109.5 . . ?
H17H C17D H17I 109.5 . . ?
C15 C18 C20 108.1(7) . . ?
C19 C18 C15 111.1(7) . . ?
C19 C18 C20 105.3(8) . . ?
C21 C18 C15 112.2(7) . . ?
C21 C18 C19 113.0(8) . . ?
C21 C18 C20 106.7(7) . . ?
C1E C18A C18B 107(3) . . ?
C1E C18A C18C 120(3) . . ?
C1E C18A C18D 96.3(19) . . ?
C18C C18A C18B 109.6(17) . . ?
C18D C18A C18B 111.0(17) . . ?
C18D C18A C18C 112.1(17) . . ?
C18A C18B H18A 109.5 . . ?
C18A C18B H18B 109.5 . . ?
C18A C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C18A C18C H18D 109.5 . . ?
C18A C18C H18E 109.5 . . ?
C18A C18C H18F 109.5 . . ?
H18D C18C H18E 109.5 . . ?
H18D C18C H18F 109.5 . . ?
H18E C18C H18F 109.5 . . ?
C18A C18D H18G 109.5 . . ?
C18A C18D H18H 109.5 . . ?
C18A C18D H18I 109.5 . . ?
H18G C18D H18H 109.5 . . ?
H18G C18D H18I 109.5 . . ?
H18H C18D H18I 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
C17 C22 C24 112.0(6) . . ?
H22A C22 H22B 107.9 . . ?
C24 C22 H22A 109.2 . . ?
C24 C22 H22B 109.2 . . ?
C24 C23 O3 120.4(6) . . ?
C24 C23 C28 120.8(6) . . ?
C28 C23 O3 118.7(6) . . ?
C23 C24 C22 123.6(6) . . ?
C23 C24 C25 118.1(7) . . ?
C25 C24 C22 118.2(6) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 C24 122.8(7) . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C29 122.1(7) . . ?
C27 C26 C25 116.2(7) . . ?
C27 C26 C29 121.7(7) . . ?
C26 C27 H27 118.4 . . ?
C26 C27 C28 123.2(7) . . ?
C28 C27 H27 118.4 . . ?
C23 C28 C27 118.6(7) . . ?
C23 C28 C33 121.1(6) . . ?
C27 C28 C33 120.2(7) . . ?
C26 C29 C30 103.3(8) . . ?
C26 C29 C32A 99.0(10) . . ?
C30A C29 C26 112.3(11) . . ?
C30A C29 C31A 117.7(12) . . ?
C30A C29 C32A 106.5(10) . . ?
C31 C29 C26 116.3(10) . . ?
C31 C29 C30 104.1(9) . . ?
C31 C29 C32 114.1(9) . . ?
C31A C29 C26 114.7(12) . . ?
C31A C29 C32A 104.0(10) . . ?
C32 C29 C26 115.0(8) . . ?
C32 C29 C30 101.5(8) . . ?
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 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 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 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 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 . . ?
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 . . ?
C28 C33 H33A 108.8 . . ?
C28 C33 H33B 108.8 . . ?
C28 C33 C35 114.0(7) . . ?
H33A C33 H33B 107.7 . . ?
C35 C33 H33A 108.8 . . ?
C35 C33 H33B 108.8 . . ?
O4 C34 C39 120.2(8) . . ?
C35 C34 O4 119.1(7) . . ?
C35 C34 C39 120.7(8) . . ?
C34 C35 C33 120.1(8) . . ?
C34 C35 C36 119.1(7) . . ?
C36 C35 C33 120.7(8) . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.4(8) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 116.5(8) . . ?
C36 C37 C40 121.2(9) . . ?
C38 C37 C40 122.3(8) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.1(8) . . ?
C39 C38 H38 119.0 . . ?
C34 C39 C44 122.4(8) . . ?
C38 C39 C34 119.2(8) . . ?
C38 C39 C44 118.4(8) . . ?
C37 C40 C42 108.4(9) . . ?
C41 C40 C37 110.4(8) . . ?
C41 C40 C42 109.0(11) . . ?
C43 C40 C37 115.1(10) . . ?
C43 C40 C41 109.3(11) . . ?
C43 C40 C42 104.4(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 . . ?
C39 C44 H44A 109.4 . . ?
C39 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C46 C44 C39 111.2(7) . . ?
C46 C44 H44A 109.4 . . ?
C46 C44 H44B 109.4 . . ?
O5 C45 C46 118.9(8) . . ?
O5 C45 C50 121.1(9) . . ?
C50 C45 C46 119.9(9) . . ?
C45 C46 C44 120.3(9) . . ?
C47 C46 C44 119.5(10) . . ?
C47 C46 C45 120.2(9) . . ?
C46 C47 H47 118.9 . . ?
C48 C47 C46 122.2(12) . . ?
C48 C47 H47 118.9 . . ?
C47 C48 C49 117.0(11) . . ?
C47 C48 C51 123.8(12) . . ?
C49 C48 C51 118.8(11) . . ?
C48 C49 H49 118.3 . . ?
C48 C49 C50 123.4(10) . . ?
C50 C49 H49 118.3 . . ?
C45 C50 C49 117.2(10) . . ?
C45 C50 C55 121.1(10) . . ?
C49 C50 C55 121.5(9) . . ?
C48 C51 C52 109.2(11) . . ?
C53 C51 C48 110.3(13) . . ?
C53 C51 C52 108.4(15) . . ?
C54 C51 C48 110.5(14) . . ?
C54 C51 C52 107.0(14) . . ?
C54 C51 C53 111.5(13) . . ?
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 . . ?
C50 C55 H55A 108.1 . . ?
C50 C55 H55B 108.1 . . ?
H55A C55 H55B 107.3 . . ?
C57 C55 C50 116.8(8) . . ?
C57 C55 H55A 108.1 . . ?
C57 C55 H55B 108.1 . . ?
O6 C56 C57 120.9(8) . . ?
O6 C56 C61 118.2(9) . . ?
C57 C56 C61 120.9(8) . . ?
C56 C57 C55 122.9(8) . . ?
C56 C57 C58 119.3(8) . . ?
C58 C57 C55 117.6(9) . . ?
C57 C58 H58 119.7 . . ?
C57 C58 C59 120.6(9) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C62 122.3(8) . . ?
C60 C59 C58 116.9(8) . . ?
C60 C59 C62 120.7(8) . . ?
C59 C60 H60 118.4 . . ?
C59 C60 C61 123.3(9) . . ?
C61 C60 H60 118.4 . . ?
C56 C61 C60 118.8(9) . . ?
C56 C61 C66 121.3(9) . . ?
C60 C61 C66 119.7(9) . . ?
C59 C62 C63 114.7(9) . . ?
C59 C62 C64 108.5(10) . . ?
C59 C62 C65 109.6(9) . . ?
C63 C62 C64 107.2(9) . . ?
C63 C62 C65 106.9(12) . . ?
C64 C62 C65 109.9(9) . . ?
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 . . ?
C61 C66 H66A 109.4 . . ?
C61 C66 H66B 109.4 . . ?
C61 C66 C68 111.3(9) . . ?
H66A C66 H66B 108.0 . . ?
C68 C66 H66A 109.4 . . ?
C68 C66 H66B 109.4 . . ?
O7 C67 C68 119.4(10) . . ?
C72 C67 O7 119.9(9) . . ?
C72 C67 C68 120.7(9) . . ?
C67 C68 C66 122.9(9) . . ?
C67 C68 C69 118.7(11) . . ?
C69 C68 C66 118.3(10) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 121.0(11) . . ?
C70 C69 H69 119.5 . . ?
C69 C70 C71 119.3(9) . . ?
C69 C70 C73 123.5(10) . . ?
C71 C70 C73 117.2(11) . . ?
C70 C71 H71 121.5 . . ?
C72 C71 C70 116.9(11) . . ?
C72 C71 H71 121.5 . . ?
C67 C72 C71 123.1(9) . . ?
C67 C72 C77 119.8(8) . . ?
C71 C72 C77 117.0(10) . . ?
C70 C73 C74A 110.9(13) . . ?
C70 C73 C75 109.0(11) . . ?
C70 C73 C75A 110.0(12) . . ?
C74 C73 C70 106.3(10) . . ?
C74 C73 C75 101.1(11) . . ?
C74A C73 C75A 94.1(16) . . ?
C76 C73 C70 112.7(10) . . ?
C76 C73 C74 122.2(13) . . ?
C76 C73 C75 104.4(12) . . ?
C76A C73 C70 112.9(13) . . ?
C76A C73 C74A 99.8(18) . . ?
C76A C73 C75A 125.8(18) . . ?
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 C74A H74D 109.5 . . ?
C73 C74A H74E 109.5 . . ?
C73 C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 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 C75A H75D 109.5 . . ?
C73 C75A H75E 109.5 . . ?
C73 C75A H75F 109.5 . . ?
H75D C75A H75E 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 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 . . ?
C73 C76A H76D 109.5 . . ?
C73 C76A H76E 109.5 . . ?
C73 C76A H76F 109.5 . . ?
H76D C76A H76E 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
C72 C77 H77A 109.8 . . ?
C72 C77 H77B 109.8 . . ?
H77A C77 H77B 108.3 . . ?
C79 C77 C72 109.3(7) . . ?
C79 C77 H77A 109.8 . . ?
C79 C77 H77B 109.8 . . ?
O8 C78 C79 122.6(7) . . ?
O8 C78 C83 118.3(7) . . ?
C83 C78 C79 119.0(8) . . ?
C78 C79 C77 120.3(8) . . ?
C80 C79 C77 120.3(8) . . ?
C80 C79 C78 119.3(8) . . ?
C79 C80 H80 118.4 . . ?
C79 C80 C81 123.2(8) . . ?
C81 C80 H80 118.4 . . ?
C80 C81 C84 121.5(9) . . ?
C82 C81 C80 115.0(8) . . ?
C82 C81 C84 123.5(9) . . ?
C81 C82 H82 118.4 . . ?
C83 C82 C81 123.2(8) . . ?
C83 C82 H82 118.4 . . ?
C78 C83 C88 119.5(7) . . ?
C82 C83 C78 120.1(7) . . ?
C82 C83 C88 120.1(7) . . ?
C81 C84 C86 110.4(9) . . ?
C81 C84 C87 111.6(9) . . ?
C85 C84 C81 110.6(9) . . ?
C85 C84 C86 107.9(11) . . ?
C85 C84 C87 106.5(10) . . ?
C86 C84 C87 109.8(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 . . ?
C2 C88 C83 119.7(7) . . ?
C2 C88 H88A 107.4 . . ?
C2 C88 H88B 107.4 . . ?
C83 C88 H88A 107.4 . . ?
C83 C88 H88B 107.4 . . ?
H88A C88 H88B 106.9 . . ?
O9 C89 C90 120.4(7) . . ?
O9 C89 C94 119.9(8) . . ?
C90 C89 C94 119.6(7) . . ?
C89 C90 C176 119.6(7) . . ?
C91 C90 C89 119.7(8) . . ?
C91 C90 C176 120.6(8) . . ?
C90 C91 H91 118.5 . . ?
C90 C91 C92 122.9(9) . . ?
C92 C91 H91 118.5 . . ?
C91 C92 C95 122.9(9) . . ?
C93 C92 C91 115.9(8) . . ?
C93 C92 C95 121.1(9) . . ?
C92 C93 H93 117.7 . . ?
C92 C93 C94 124.6(8) . . ?
C94 C93 H93 117.7 . . ?
C89 C94 C99 120.9(7) . . ?
C93 C94 C89 117.3(8) . . ?
C93 C94 C99 121.8(7) . . ?
C92 C95 C96 113.7(10) . . ?
C92 C95 C97 108.5(12) . . ?
C92 C95 C98 110.0(10) . . ?
C96 C95 C97 110.5(13) . . ?
C96 C95 C98 106.4(13) . . ?
C98 C95 C97 107.6(12) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C98 H98A 109.5 . . ?
C95 C98 H98B 109.5 . . ?
C95 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C94 C99 H99A 108.0 . . ?
C94 C99 H99B 108.0 . . ?
C94 C99 C101 117.2(6) . . ?
H99A C99 H99B 107.2 . . ?
C101 C99 H99A 108.0 . . ?
C101 C99 H99B 108.0 . . ?
O10 C100 C101 120.5(6) . . ?
O10 C100 C105 118.4(6) . . ?
C101 C100 C105 121.1(6) . . ?
C100 C101 C99 119.8(6) . . ?
C100 C101 C102 118.0(6) . . ?
C102 C101 C99 122.1(6) . . ?
C101 C102 H102 118.3 . . ?
C103 C102 C101 123.5(7) . . ?
C103 C102 H102 118.3 . . ?
C102 C103 C104 116.8(6) . . ?
C102 C103 C106 120.9(6) . . ?
C104 C103 C106 122.3(6) . . ?
C103 C104 H104 118.4 . . ?
C105 C104 C103 123.2(7) . . ?
C105 C104 H104 118.4 . . ?
C100 C105 C110 121.7(6) . . ?
C104 C105 C100 117.3(6) . . ?
C104 C105 C110 121.0(6) . . ?
C107 C106 C103 108.0(6) . . ?
C108 C106 C103 109.5(6) . . ?
C108 C106 C107 107.6(7) . . ?
C109 C106 C103 112.5(6) . . ?
C109 C106 C107 110.2(7) . . ?
C109 C106 C108 108.9(7) . . ?
C106 C107 H10D 109.5 . . ?
C106 C107 H10E 109.5 . . ?
C106 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C106 C108 H10G 109.5 . . ?
C106 C108 H10H 109.5 . . ?
C106 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C106 C109 H10J 109.5 . . ?
C106 C109 H10K 109.5 . . ?
C106 C109 H10L 109.5 . . ?
H10J C109 H10K 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C105 C110 H11C 108.8 . . ?
C105 C110 H11D 108.8 . . ?
H11C C110 H11D 107.7 . . ?
C112 C110 C105 113.8(6) . . ?
C112 C110 H11C 108.8 . . ?
C112 C110 H11D 108.8 . . ?
C112 C111 O11 119.2(6) . . ?
C116 C111 O11 118.7(6) . . ?
C116 C111 C112 122.0(6) . . ?
C111 C112 C110 122.4(6) . . ?
C111 C112 C113 117.1(6) . . ?
C113 C112 C110 120.3(6) . . ?
C112 C113 H113 118.0 . . ?
C114 C113 C112 123.9(6) . . ?
C114 C113 H113 118.0 . . ?
C113 C114 C115 116.7(6) . . ?
C113 C114 C117 123.3(6) . . ?
C115 C114 C117 120.0(6) . . ?
C114 C115 H115 118.8 . . ?
C114 C115 C116 122.5(7) . . ?
C116 C115 H115 118.8 . . ?
C111 C116 C115 117.7(6) . . ?
C111 C116 C121 121.8(6) . . ?
C115 C116 C121 120.2(6) . . ?
C114 C117 C120 112.2(6) . . ?
C118 C117 C114 110.7(7) . . ?
C118 C117 C119 108.5(7) . . ?
C118 C117 C120 108.1(7) . . ?
C119 C117 C114 108.4(6) . . ?
C119 C117 C120 108.9(7) . . ?
C117 C118 H11E 109.5 . . ?
C117 C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11E C118 H11F 109.5 . . ?
H11E C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
C117 C119 H11I 109.5 . . ?
C117 C119 H11J 109.5 . . ?
H11H C119 H11I 109.5 . . ?
H11H C119 H11J 109.5 . . ?
H11I C119 H11J 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C116 C121 H12D 107.7 . . ?
C116 C121 H12E 107.7 . . ?
C116 C121 C123 118.6(6) . . ?
H12D C121 H12E 107.1 . . ?
C123 C121 H12D 107.7 . . ?
C123 C121 H12E 107.7 . . ?
O12 C122 C123 119.4(6) . . ?
O12 C122 C127 120.0(6) . . ?
C127 C122 C123 120.6(6) . . ?
C122 C123 C121 121.1(6) . . ?
C124 C123 C121 120.9(6) . . ?
C124 C123 C122 117.9(6) . . ?
C123 C124 H124 118.4 . . ?
C123 C124 C125 123.2(7) . . ?
C125 C124 H124 118.4 . . ?
C124 C125 C128 120.0(7) . . ?
C126 C125 C124 116.4(7) . . ?
C126 C125 C128 123.5(7) . . ?
C125 C126 H126 118.6 . . ?
C125 C126 C127 122.8(7) . . ?
C127 C126 H126 118.6 . . ?
C122 C127 C126 119.0(6) . . ?
C122 C127 C132 121.6(6) . . ?
C126 C127 C132 119.0(6) . . ?
C1B C128 C1A 100.6(18) . . ?
C125 C128 C1A 107.2(12) . . ?
C125 C128 C1B 113.9(15) . . ?
C125 C128 C129 111.2(8) . . ?
C125 C128 C131 103.1(9) . . ?
C125 C128 C174 113.0(14) . . ?
C129 C128 C131 100.1(11) . . ?
C130 C128 C125 115.0(10) . . ?
C130 C128 C129 118.5(11) . . ?
C130 C128 C131 106.4(10) . . ?
C174 C128 C1A 111.6(17) . . ?
C174 C128 C1B 109.8(18) . . ?
C128 C129 H12F 109.5 . . ?
C128 C129 H12G 109.5 . . ?
C128 C129 H12H 109.5 . . ?
H12F C129 H12G 109.5 . . ?
H12F C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C131 H13D 109.5 . . ?
C128 C131 H13E 109.5 . . ?
C128 C131 H13F 109.5 . . ?
H13D C131 H13E 109.5 . . ?
H13D C131 H13F 109.5 . . ?
H13E C131 H13F 109.5 . . ?
C127 C132 H13G 109.5 . . ?
C127 C132 H13H 109.5 . . ?
C127 C132 C134 110.5(6) . . ?
H13G C132 H13H 108.1 . . ?
C134 C132 H13G 109.5 . . ?
C134 C132 H13H 109.5 . . ?
O13 C133 C134 121.4(6) . . ?
O13 C133 C138 118.7(6) . . ?
C134 C133 C138 119.8(6) . . ?
C133 C134 C132 121.0(6) . . ?
C135 C134 C132 119.5(7) . . ?
C135 C134 C133 119.5(7) . . ?
C134 C135 H135 118.5 . . ?
C134 C135 C136 123.0(8) . . ?
C136 C135 H135 118.5 . . ?
C135 C136 C139 121.5(8) . . ?
C137 C136 C135 115.7(7) . . ?
C137 C136 C139 122.7(8) . . ?
C136 C137 H137 118.3 . . ?
C136 C137 C138 123.4(8) . . ?
C138 C137 H137 118.3 . . ?
C133 C138 C143 120.7(6) . . ?
C137 C138 C133 118.2(7) . . ?
C137 C138 C143 121.1(7) . . ?
C1C C139 C1D 104.9(18) . . ?
C1C C139 C136 114.5(14) . . ?
C136 C139 C1D 102.3(13) . . ?
C136 C139 C140 106.1(11) . . ?
C141 C139 C136 113.2(12) . . ?
C141 C139 C140 108.5(14) . . ?
C141 C139 C142 115.9(15) . . ?
C142 C139 C136 110.3(11) . . ?
C142 C139 C140 101.8(13) . . ?
C175 C139 C1C 120.6(19) . . ?
C175 C139 C1D 99.2(18) . . ?
C175 C139 C136 112.0(15) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C138 C143 H14J 109.2 . . ?
C138 C143 H14K 109.2 . . ?
C138 C143 C145 112.0(6) . . ?
H14J C143 H14K 107.9 . . ?
C145 C143 H14J 109.2 . . ?
C145 C143 H14K 109.2 . . ?
O14 C144 C145 120.7(6) . . ?
O14 C144 C149 121.0(7) . . ?
C145 C144 C149 118.3(7) . . ?
C144 C145 C143 122.5(6) . . ?
C144 C145 C146 119.3(7) . . ?
C146 C145 C143 118.2(7) . . ?
C145 C146 H146 118.7 . . ?
C147 C146 C145 122.5(7) . . ?
C147 C146 H146 118.7 . . ?
C146 C147 C150 122.0(7) . . ?
C148 C147 C146 116.5(7) . . ?
C148 C147 C150 121.5(7) . . ?
C147 C148 H148 118.0 . . ?
C147 C148 C149 123.9(8) . . ?
C149 C148 H148 118.0 . . ?
C144 C149 C154 120.5(7) . . ?
C148 C149 C144 119.4(7) . . ?
C148 C149 C154 120.0(7) . . ?
C147 C150 C151 112.0(7) . . ?
C147 C150 C152 108.6(7) . . ?
C147 C150 C153 109.8(7) . . ?
C152 C150 C151 108.3(9) . . ?
C152 C150 C153 109.6(7) . . ?
C153 C150 C151 108.5(8) . . ?
C150 C151 H15A 109.5 . . ?
C150 C151 H15B 109.5 . . ?
C150 C151 H15C 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C150 C152 H15D 109.5 . . ?
C150 C152 H15E 109.5 . . ?
C150 C152 H15F 109.5 . . ?
H15D C152 H15E 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C150 C153 H15G 109.5 . . ?
C150 C153 H15H 109.5 . . ?
C150 C153 H15I 109.5 . . ?
H15G C153 H15H 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
C149 C154 H15J 109.2 . . ?
C149 C154 H15K 109.2 . . ?
H15J C154 H15K 107.9 . . ?
C156 C154 C149 111.9(7) . . ?
C156 C154 H15J 109.2 . . ?
C156 C154 H15K 109.2 . . ?
O15 C155 C160 119.0(8) . . ?
C156 C155 O15 119.6(7) . . ?
C156 C155 C160 121.3(8) . . ?
C155 C156 C154 121.8(7) . . ?
C155 C156 C157 118.1(8) . . ?
C157 C156 C154 119.9(8) . . ?
C156 C157 H157 118.9 . . ?
C158 C157 C156 122.2(8) . . ?
C158 C157 H157 118.9 . . ?
C157 C158 C159 116.8(8) . . ?
C157 C158 C161 122.4(9) . . ?
C159 C158 C161 120.7(9) . . ?
C158 C159 H159 119.1 . . ?
C160 C159 C158 121.9(9) . . ?
C160 C159 H159 119.1 . . ?
C155 C160 C165 119.4(8) . . ?
C159 C160 C155 119.5(9) . . ?
C159 C160 C165 121.1(8) . . ?
C158 C161 C163 111.3(9) . . ?
C158 C161 C164 108.4(8) . . ?
C162 C161 C158 112.2(9) . . ?
C162 C161 C163 108.3(10) . . ?
C162 C161 C164 111.6(11) . . ?
C164 C161 C163 104.8(9) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16H 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
C160 C165 H16J 109.2 . . ?
C160 C165 H16K 109.2 . . ?
C160 C165 C167 112.3(8) . . ?
H16J C165 H16K 107.9 . . ?
C167 C165 H16J 109.2 . . ?
C167 C165 H16K 109.2 . . ?
O16 C166 C167 119.7(8) . . ?
O16 C166 C171 120.9(7) . . ?
C167 C166 C171 119.3(9) . . ?
C1F C167 C165 113.4(13) . . ?
C166 C167 C1F 124.8(13) . . ?
C166 C167 C165 121.2(9) . . ?
C166 C167 C168 115.9(10) . . ?
C168 C167 C165 122.0(10) . . ?
C167 C168 H168 117.0 . . ?
C167 C168 C169 126.0(12) . . ?
C169 C168 H168 117.0 . . ?
C168 C169 C17A 119.3(12) . . ?
C170 C169 C17A 125.9(13) . . ?
C170 C169 C168 114.4(11) . . ?
C169 C170 H170 119.9 . . ?
C171 C170 C169 120.3(12) . . ?
C171 C170 H170 119.9 . . ?
C166 C171 C176 119.7(8) . . ?
C170 C171 C166 120.7(9) . . ?
C170 C171 C176 116.7(9) . . ?
C189 C171 C166 114.9(12) . . ?
C189 C171 C176 125.0(12) . . ?
C128 C174 H17J 109.5 . . ?
C128 C174 H17K 109.5 . . ?
C128 C174 H17L 109.5 . . ?
H17J C174 H17K 109.5 . . ?
H17J C174 H17L 109.5 . . ?
H17K C174 H17L 109.5 . . ?
C139 C175 H17M 109.5 . . ?
C139 C175 H17N 109.5 . . ?
C139 C175 H17O 109.5 . . ?
H17M C175 H17N 109.5 . . ?
H17M C175 H17O 109.5 . . ?
H17N C175 H17O 109.5 . . ?
C90 C176 H17P 108.5 . . ?
C90 C176 H17Q 108.5 . . ?
C171 C176 C90 115.3(7) . . ?
C171 C176 H17P 108.5 . . ?
C171 C176 H17Q 108.5 . . ?
H17P C176 H17Q 107.5 . . ?
N1 C177 C178 175.6(9) . . ?
C177 C178 H17R 109.5 . . ?
C177 C178 H17S 109.5 . . ?
C177 C178 H17T 109.5 . . ?
H17R C178 H17S 109.5 . . ?
H17R C178 H17T 109.5 . . ?
H17S C178 H17T 109.5 . . ?
N2 C179 C180 179.8(12) . . ?
C179 C180 H18J 109.5 . . ?
C179 C180 H18K 109.5 . . ?
C179 C180 H18L 109.5 . . ?
H18J C180 H18K 109.5 . . ?
H18J C180 H18L 109.5 . . ?
H18K C180 H18L 109.5 . . ?
N3 C181 C182 177.4(12) . . ?
C181 C182 H18M 109.5 . . ?
C181 C182 H18N 109.5 . . ?
C181 C182 H18O 109.5 . . ?
H18M C182 H18N 109.5 . . ?
H18M C182 H18O 109.5 . . ?
H18N C182 H18O 109.5 . . ?
N4 C183 C184 178.0(9) . . ?
C183 C184 H18P 109.5 . . ?
C183 C184 H18Q 109.5 . . ?
C183 C184 H18R 109.5 . . ?
H18P C184 H18Q 109.5 . . ?
H18P C184 H18R 109.5 . . ?
H18Q C184 H18R 109.5 . . ?
N5 C185 C186 177.3(8) . . ?
C185 C186 H18S 109.5 . . ?
C185 C186 H18T 109.5 . . ?
C185 C186 H18U 109.5 . . ?
H18S C186 H18T 109.5 . . ?
H18S C186 H18U 109.5 . . ?
H18T C186 H18U 109.5 . . ?
N6 C187 C188 178.2(11) . . ?
C187 C188 H18V 109.5 . . ?
C187 C188 H18W 109.5 . . ?
C187 C188 H18X 109.5 . . ?
H18V C188 H18W 109.5 . . ?
H18V C188 H18X 109.5 . . ?
H18W C188 H18X 109.5 . . ?
C1E C189 H189 116.1 . . ?
C171 C189 C1E 127.9(18) . . ?
C171 C189 H189 116.1 . . ?
N8 C203 C204 179.2(13) . . ?
C203 C204 H20D 109.5 . . ?
C203 C204 H20E 109.5 . . ?
C203 C204 H20F 109.5 . . ?
H20D C204 H20E 109.5 . . ?
H20D C204 H20F 109.5 . . ?
H20E C204 H20F 109.5 . . ?
H20G C206 H20H 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
C205 C206 H20G 109.5 . . ?
C205 C206 H20H 109.5 . . ?
C205 C206 H20I 109.5 . . ?
N9 C205 C206 173(3) . . ?
H20J C202 H20K 109.5 . . ?
H20J C202 H20L 109.5 . . ?
H20K C202 H20L 109.5 . . ?
C201 C202 H20J 109.5 . . ?
C201 C202 H20K 109.5 . . ?
C201 C202 H20L 109.5 . . ?
N7 C201 C202 177.5(11) . . ?
N10 C207 C208 177.6(14) . . ?
C207 C208 H20M 109.5 . . ?
C207 C208 H20N 109.5 . . ?
C207 C208 H20O 109.5 . . ?
H20M C208 H20N 109.5 . . ?
H20M C208 H20O 109.5 . . ?
H20N C208 H20O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 C2 96.5(6) . . . . ?
Co1 O1 C1 C6 -81.4(7) . . . . ?
Co1 O2 C12 C13 89.9(6) . . . . ?
Co1 O2 C12 C17 -89.5(7) . . . . ?
Co1 O3 C23 C24 80.4(7) . . . . ?
Co1 O3 C23 C28 -96.1(7) . . . . ?
Co2 O1 C1 C2 -76.0(7) . . . . ?
Co2 O1 C1 C6 106.1(6) . . . . ?
Co2 O9 C89 C90 110.7(7) . . . . ?
Co2 O9 C89 C94 -72.3(9) . . . . ?
Co2 O10 C100 C101 71.2(7) . . . . ?
Co2 O10 C100 C105 -106.7(6) . . . . ?
Co3 O3 C23 C24 -97.7(7) . . . . ?
Co3 O3 C23 C28 85.8(8) . . . . ?
Co3 O13 C133 C134 115.0(6) . . . . ?
Co3 O13 C133 C138 -68.0(7) . . . . ?
Co3 O14 C144 C145 68.3(8) . . . . ?
Co3 O14 C144 C149 -113.0(7) . . . . ?
Co4 O2 C12 C13 -82.4(7) . . . . ?
Co4 O2 C12 C17 98.3(6) . . . . ?
Co4 O11 C111 C112 112.3(6) . . . . ?
Co4 O11 C111 C116 -65.9(7) . . . . ?
Co4 O12 C122 C123 66.7(8) . . . . ?
Co4 O12 C122 C127 -114.5(6) . . . . ?
Na1 O15 C155 C156 -147.8(7) . . . . ?
Na1 O15 C155 C160 35.7(12) . . . . ?
Na1 O16 C166 C167 21.4(11) . . . . ?
Na1 O16 C166 C171 -163.0(7) . . . . ?
O1 C1 C2 C3 -170.1(6) . . . . ?
O1 C1 C2 C88 9.2(9) . . . . ?
O1 C1 C6 C5 170.8(6) . . . . ?
O1 C1 C6 C11 -3.4(9) . . . . ?
O2 C12 C13 C11 -6.3(10) . . . . ?
O2 C12 C13 C14 -179.6(6) . . . . ?
O2 C12 C17 C16 179.5(6) . . . . ?
O2 C12 C17 C22 3.1(10) . . . . ?
O3 C23 C24 C22 4.9(10) . . . . ?
O3 C23 C24 C25 -172.9(6) . . . . ?
O3 C23 C28 C27 173.0(7) . . . . ?
O3 C23 C28 C33 -2.6(11) . . . . ?
O4 C34 C35 C33 -2.9(11) . . . . ?
O4 C34 C35 C36 -180.0(7) . . . . ?
O4 C34 C39 C38 -179.1(8) . . . . ?
O4 C34 C39 C44 1.0(12) . . . . ?
O5 C45 C46 C44 -2.2(13) . . . . ?
O5 C45 C46 C47 -180.0(9) . . . . ?
O5 C45 C50 C49 177.7(8) . . . . ?
O5 C45 C50 C55 2.3(13) . . . . ?
O6 C56 C57 C55 -8.6(16) . . . . ?
O6 C56 C57 C58 176.5(10) . . . . ?
O6 C56 C61 C60 -176.2(10) . . . . ?
O6 C56 C61 C66 -0.4(16) . . . . ?
O7 C67 C68 C66 1.1(14) . . . . ?
O7 C67 C68 C69 178.4(8) . . . . ?
O7 C67 C72 C71 -175.2(8) . . . . ?
O7 C67 C72 C77 5.8(13) . . . . ?
O8 C78 C79 C77 -5.0(12) . . . . ?
O8 C78 C79 C80 177.4(7) . . . . ?
O8 C78 C83 C82 -179.5(7) . . . . ?
O8 C78 C83 C88 -5.3(11) . . . . ?
O9 C89 C90 C91 175.9(8) . . . . ?
O9 C89 C90 C176 -2.3(12) . . . . ?
O9 C89 C94 C93 -176.3(7) . . . . ?
O9 C89 C94 C99 2.3(11) . . . . ?
O10 C100 C101 C99 2.6(10) . . . . ?
O10 C100 C101 C102 -176.4(6) . . . . ?
O10 C100 C105 C104 176.2(6) . . . . ?
O10 C100 C105 C110 -5.4(10) . . . . ?
O11 C111 C112 C110 7.6(9) . . . . ?
O11 C111 C112 C113 -177.6(6) . . . . ?
O11 C111 C116 C115 176.7(6) . . . . ?
O11 C111 C116 C121 -9.5(9) . . . . ?
O12 C122 C123 C121 2.9(10) . . . . ?
O12 C122 C123 C124 178.3(6) . . . . ?
O12 C122 C127 C126 -177.9(6) . . . . ?
O12 C122 C127 C132 -5.6(10) . . . . ?
O13 C133 C134 C132 6.4(10) . . . . ?
O13 C133 C134 C135 -176.6(6) . . . . ?
O13 C133 C138 C137 178.3(7) . . . . ?
O13 C133 C138 C143 -3.5(10) . . . . ?
O14 C144 C145 C143 -0.3(11) . . . . ?
O14 C144 C145 C146 178.3(6) . . . . ?
O14 C144 C149 C148 179.6(7) . . . . ?
O14 C144 C149 C154 -4.8(11) . . . . ?
O15 C155 C156 C154 4.9(12) . . . . ?
O15 C155 C156 C157 -179.9(7) . . . . ?
O15 C155 C160 C159 -179.5(7) . . . . ?
O15 C155 C160 C165 -0.3(12) . . . . ?
O16 C166 C167 C1F 172.9(5) . . . . ?
O16 C166 C167 C165 2.9(9) . . . . ?
O16 C166 C167 C168 -166.7(7) . . . . ?
O16 C166 C171 C170 160.9(10) . . . . ?
O16 C166 C171 C176 0.9(9) . . . . ?
O16 C166 C171 C189 -172.8(5) . . . . ?
C1 C2 C3 C4 -2.1(11) . . . . ?
C1 C2 C88 C83 -176.7(6) . . . . ?
C1 C6 C11 C13 101.1(7) . . . . ?
C1E C1F C167 C165 172.3(7) . . . . ?
C1E C1F C167 C166 1.6(5) . . . . ?
C1F C1E C18A C18B -27.7(17) . . . . ?
C1F C1E C18A C18C -153.4(18) . . . . ?
C1F C1E C18A C18D 86.7(17) . . . . ?
C1F C1E C189 C171 1.0(6) . . . . ?
C2 C1 C6 C5 -7.1(10) . . . . ?
C2 C1 C6 C11 178.7(6) . . . . ?
C2 C3 C4 C5 -4.1(11) . . . . ?
C2 C3 C4 C7 173.7(7) . . . . ?
C3 C2 C88 C83 2.5(11) . . . . ?
C3 C4 C5 C6 5.0(11) . . . . ?
C3 C4 C7 C8 -119.9(9) . . . . ?
C3 C4 C7 C9 123.1(9) . . . . ?
C3 C4 C7 C10 -0.1(12) . . . . ?
C4 C5 C6 C1 0.5(10) . . . . ?
C4 C5 C6 C11 174.9(6) . . . . ?
C5 C4 C7 C8 57.9(10) . . . . ?
C5 C4 C7 C9 -59.2(10) . . . . ?
C5 C4 C7 C10 177.6(7) . . . . ?
C5 C6 C11 C13 -73.0(8) . . . . ?
C6 C1 C2 C3 7.8(10) . . . . ?
C6 C1 C2 C88 -172.9(6) . . . . ?
C6 C11 C13 C12 -89.9(7) . . . . ?
C6 C11 C13 C14 83.2(8) . . . . ?
C7 C4 C5 C6 -172.9(7) . . . . ?
C11 C13 C14 C15 -173.2(7) . . . . ?
C12 C13 C14 C15 0.0(11) . . . . ?
C12 C17 C22 C24 91.0(8) . . . . ?
C13 C12 C17 C16 0.2(10) . . . . ?
C13 C12 C17 C22 -176.2(6) . . . . ?
C13 C14 C15 C16 0.4(12) . . . . ?
C13 C14 C15 C18 179.7(7) . . . . ?
C14 C15 C16 C17 -0.5(11) . . . . ?
C14 C15 C18 C19 -134.9(9) . . . . ?
C14 C15 C18 C20 110.1(9) . . . . ?
C14 C15 C18 C21 -7.4(12) . . . . ?
C15 C16 C17 C12 0.3(11) . . . . ?
C15 C16 C17 C22 176.6(7) . . . . ?
C16 C15 C18 C19 44.5(12) . . . . ?
C16 C15 C18 C20 -70.6(9) . . . . ?
C16 C15 C18 C21 172.0(8) . . . . ?
C16 C17 C22 C24 -85.3(8) . . . . ?
C17 C12 C13 C11 173.0(6) . . . . ?
C17 C12 C13 C14 -0.3(10) . . . . ?
C17 C22 C24 C23 -100.8(8) . . . . ?
C17 C22 C24 C25 77.0(8) . . . . ?
C17A C169 C170 C171 170.5(13) . . . . ?
C17B C17A C169 C168 -54(2) . . . . ?
C17B C17A C169 C170 134.0(17) . . . . ?
C17C C17A C169 C168 64.1(18) . . . . ?
C17C C17A C169 C170 -108.1(18) . . . . ?
C17D C17A C169 C168 -178.8(12) . . . . ?
C17D C17A C169 C170 9(2) . . . . ?
C18 C15 C16 C17 -179.9(7) . . . . ?
C18A C1E C1F C167 179.5(3) . . . . ?
C18A C1E C189 C171 -179.1(4) . . . . ?
C22 C24 C25 C26 -178.3(7) . . . . ?
C23 C24 C25 C26 -0.3(11) . . . . ?
C23 C28 C33 C35 -155.5(8) . . . . ?
C24 C23 C28 C27 -3.5(11) . . . . ?
C24 C23 C28 C33 -179.1(8) . . . . ?
C24 C25 C26 C27 -2.7(11) . . . . ?
C24 C25 C26 C29 177.2(7) . . . . ?
C25 C26 C27 C28 2.7(13) . . . . ?
C25 C26 C29 C30 -95.2(10) . . . . ?
C25 C26 C29 C30A -136.8(11) . . . . ?
C25 C26 C29 C31 18.0(13) . . . . ?
C25 C26 C29 C31A 1.0(14) . . . . ?
C25 C26 C29 C32 155.1(9) . . . . ?
C25 C26 C29 C32A 111.0(10) . . . . ?
C26 C27 C28 C23 0.3(13) . . . . ?
C26 C27 C28 C33 175.9(9) . . . . ?
C27 C26 C29 C30 84.6(10) . . . . ?
C27 C26 C29 C30A 43.0(13) . . . . ?
C27 C26 C29 C31 -162.1(10) . . . . ?
C27 C26 C29 C31A -179.2(11) . . . . ?
C27 C26 C29 C32 -25.0(13) . . . . ?
C27 C26 C29 C32A -69.1(11) . . . . ?
C27 C28 C33 C35 29.0(13) . . . . ?
C28 C23 C24 C22 -178.7(7) . . . . ?
C28 C23 C24 C25 3.5(10) . . . . ?
C28 C33 C35 C34 -108.2(10) . . . . ?
C28 C33 C35 C36 68.8(11) . . . . ?
C29 C26 C27 C28 -177.2(8) . . . . ?
C33 C35 C36 C37 -179.7(7) . . . . ?
C34 C35 C36 C37 -2.6(12) . . . . ?
C34 C39 C44 C46 102.5(10) . . . . ?
C35 C34 C39 C38 -2.3(12) . . . . ?
C35 C34 C39 C44 177.8(8) . . . . ?
C35 C36 C37 C38 1.1(12) . . . . ?
C35 C36 C37 C40 179.3(8) . . . . ?
C36 C37 C38 C39 -0.1(13) . . . . ?
C36 C37 C40 C41 59.1(14) . . . . ?
C36 C37 C40 C42 -60.2(12) . . . . ?
C36 C37 C40 C43 -176.6(12) . . . . ?
C37 C38 C39 C34 0.7(13) . . . . ?
C37 C38 C39 C44 -179.4(8) . . . . ?
C38 C37 C40 C41 -122.8(11) . . . . ?
C38 C37 C40 C42 117.9(11) . . . . ?
C38 C37 C40 C43 1.5(15) . . . . ?
C38 C39 C44 C46 -77.4(11) . . . . ?
C39 C34 C35 C33 -179.7(7) . . . . ?
C39 C34 C35 C36 3.2(12) . . . . ?
C39 C44 C46 C45 -67.6(12) . . . . ?
C39 C44 C46 C47 110.2(11) . . . . ?
C40 C37 C38 C39 -178.3(8) . . . . ?
C44 C46 C47 C48 -173.9(10) . . . . ?
C45 C46 C47 C48 3.9(17) . . . . ?
C45 C50 C55 C57 -76.0(11) . . . . ?
C46 C45 C50 C49 2.3(13) . . . . ?
C46 C45 C50 C55 -173.1(8) . . . . ?
C46 C47 C48 C49 -1.1(18) . . . . ?
C46 C47 C48 C51 171.9(13) . . . . ?
C47 C48 C49 C50 -1.1(17) . . . . ?
C47 C48 C51 C52 10(2) . . . . ?
C47 C48 C51 C53 -109.4(15) . . . . ?
C47 C48 C51 C54 126.9(14) . . . . ?
C48 C49 C50 C45 0.5(15) . . . . ?
C48 C49 C50 C55 175.9(10) . . . . ?
C49 C48 C51 C52 -177.6(13) . . . . ?
C49 C48 C51 C53 63.4(17) . . . . ?
C49 C48 C51 C54 -60.2(18) . . . . ?
C49 C50 C55 C57 108.8(10) . . . . ?
C50 C45 C46 C44 173.3(8) . . . . ?
C50 C45 C46 C47 -4.5(14) . . . . ?
C50 C55 C57 C56 92.7(13) . . . . ?
C50 C55 C57 C58 -92.4(12) . . . . ?
C51 C48 C49 C50 -174.5(11) . . . . ?
C55 C57 C58 C59 -175.3(10) . . . . ?
C56 C57 C58 C59 -0.1(17) . . . . ?
C56 C61 C66 C68 -89.3(13) . . . . ?
C57 C56 C61 C60 4.2(17) . . . . ?
C57 C56 C61 C66 179.9(10) . . . . ?
C57 C58 C59 C60 3.5(17) . . . . ?
C57 C58 C59 C62 -178.6(11) . . . . ?
C58 C59 C60 C61 -3.2(18) . . . . ?
C58 C59 C62 C63 1.5(18) . . . . ?
C58 C59 C62 C64 -118.3(11) . . . . ?
C58 C59 C62 C65 121.7(12) . . . . ?
C59 C60 C61 C56 -0.5(18) . . . . ?
C59 C60 C61 C66 -176.4(11) . . . . ?
C60 C59 C62 C63 179.4(12) . . . . ?
C60 C59 C62 C64 59.5(14) . . . . ?
C60 C59 C62 C65 -60.5(15) . . . . ?
C60 C61 C66 C68 86.4(12) . . . . ?
C61 C56 C57 C55 171.1(10) . . . . ?
C61 C56 C57 C58 -3.8(17) . . . . ?
C61 C66 C68 C67 86.4(11) . . . . ?
C61 C66 C68 C69 -90.9(11) . . . . ?
C62 C59 C60 C61 178.8(12) . . . . ?
C66 C68 C69 C70 175.2(9) . . . . ?
C67 C68 C69 C70 -2.2(15) . . . . ?
C67 C72 C77 C79 89.3(11) . . . . ?
C68 C67 C72 C71 4.9(15) . . . . ?
C68 C67 C72 C77 -174.1(8) . . . . ?
C68 C69 C70 C71 3.1(15) . . . . ?
C68 C69 C70 C73 -176.6(9) . . . . ?
C69 C70 C71 C72 -0.1(14) . . . . ?
C69 C70 C73 C74 109.9(13) . . . . ?
C69 C70 C73 C74A 175.2(14) . . . . ?
C69 C70 C73 C75 1.7(13) . . . . ?
C69 C70 C73 C75A 72.3(17) . . . . ?
C69 C70 C73 C76 -113.7(14) . . . . ?
C69 C70 C73 C76A -73.8(19) . . . . ?
C70 C71 C72 C67 -3.9(14) . . . . ?
C70 C71 C72 C77 175.1(8) . . . . ?
C71 C70 C73 C74 -69.8(13) . . . . ?
C71 C70 C73 C74A -4.5(15) . . . . ?
C71 C70 C73 C75 -178.0(10) . . . . ?
C71 C70 C73 C75A -107.3(16) . . . . ?
C71 C70 C73 C76 66.6(14) . . . . ?
C71 C70 C73 C76A 106.5(18) . . . . ?
C71 C72 C77 C79 -89.7(10) . . . . ?
C72 C67 C68 C66 -179.1(9) . . . . ?
C72 C67 C68 C69 -1.7(14) . . . . ?
C72 C77 C79 C78 -89.0(10) . . . . ?
C72 C77 C79 C80 88.6(10) . . . . ?
C73 C70 C71 C72 179.6(8) . . . . ?
C77 C79 C80 C81 -177.7(8) . . . . ?
C78 C79 C80 C81 -0.1(13) . . . . ?
C78 C83 C88 C2 84.3(9) . . . . ?
C79 C78 C83 C82 -3.5(11) . . . . ?
C79 C78 C83 C88 170.7(7) . . . . ?
C79 C80 C81 C82 0.5(12) . . . . ?
C79 C80 C81 C84 -179.3(8) . . . . ?
C80 C81 C82 C83 -2.5(12) . . . . ?
C80 C81 C84 C85 58.9(13) . . . . ?
C80 C81 C84 C86 -60.4(14) . . . . ?
C80 C81 C84 C87 177.2(9) . . . . ?
C81 C82 C83 C78 4.1(12) . . . . ?
C81 C82 C83 C88 -170.0(7) . . . . ?
C82 C81 C84 C85 -121.0(11) . . . . ?
C82 C81 C84 C86 119.7(12) . . . . ?
C82 C81 C84 C87 -2.6(13) . . . . ?
C82 C83 C88 C2 -101.5(9) . . . . ?
C83 C78 C79 C77 179.2(7) . . . . ?
C83 C78 C79 C80 1.6(11) . . . . ?
C84 C81 C82 C83 177.3(8) . . . . ?
C88 C2 C3 C4 178.7(7) . . . . ?
C89 C90 C91 C92 -0.3(14) . . . . ?
C89 C90 C176 C171 101.2(9) . . . . ?
C89 C94 C99 C101 98.0(8) . . . . ?
C90 C89 C94 C93 0.7(11) . . . . ?
C90 C89 C94 C99 179.3(7) . . . . ?
C90 C91 C92 C93 2.1(15) . . . . ?
C90 C91 C92 C95 179.0(11) . . . . ?
C91 C90 C176 C171 -77.0(11) . . . . ?
C91 C92 C93 C94 -2.6(15) . . . . ?
C91 C92 C95 C96 -3(2) . . . . ?
C91 C92 C95 C97 120.3(12) . . . . ?
C91 C92 C95 C98 -122.2(12) . . . . ?
C92 C93 C94 C89 1.3(14) . . . . ?
C92 C93 C94 C99 -177.4(9) . . . . ?
C93 C92 C95 C96 173.8(14) . . . . ?
C93 C92 C95 C97 -62.9(15) . . . . ?
C93 C92 C95 C98 54.5(17) . . . . ?
C93 C94 C99 C101 -83.3(9) . . . . ?
C94 C89 C90 C91 -1.1(12) . . . . ?
C94 C89 C90 C176 -179.3(7) . . . . ?
C94 C99 C101 C100 -104.2(8) . . . . ?
C94 C99 C101 C102 74.8(9) . . . . ?
C95 C92 C93 C94 -179.6(11) . . . . ?
C99 C101 C102 C103 -178.3(7) . . . . ?
C100 C101 C102 C103 0.7(11) . . . . ?
C100 C105 C110 C112 -81.9(8) . . . . ?
C101 C100 C105 C104 -1.8(10) . . . . ?
C101 C100 C105 C110 176.6(6) . . . . ?
C101 C102 C103 C104 -2.4(11) . . . . ?
C101 C102 C103 C106 177.5(7) . . . . ?
C102 C103 C104 C105 2.1(11) . . . . ?
C102 C103 C106 C107 -63.7(9) . . . . ?
C102 C103 C106 C108 53.2(9) . . . . ?
C102 C103 C106 C109 174.5(7) . . . . ?
C103 C104 C105 C100 -0.1(10) . . . . ?
C103 C104 C105 C110 -178.5(7) . . . . ?
C104 C103 C106 C107 116.2(8) . . . . ?
C104 C103 C106 C108 -126.9(8) . . . . ?
C104 C103 C106 C109 -5.6(10) . . . . ?
C104 C105 C110 C112 96.5(8) . . . . ?
C105 C100 C101 C99 -179.5(7) . . . . ?
C105 C100 C101 C102 1.5(10) . . . . ?
C105 C110 C112 C111 81.0(8) . . . . ?
C105 C110 C112 C113 -93.5(8) . . . . ?
C106 C103 C104 C105 -177.8(7) . . . . ?
C110 C112 C113 C114 177.3(6) . . . . ?
C111 C112 C113 C114 2.4(10) . . . . ?
C111 C116 C121 C123 106.8(8) . . . . ?
C112 C111 C116 C115 -1.4(10) . . . . ?
C112 C111 C116 C121 172.4(6) . . . . ?
C112 C113 C114 C115 -4.0(10) . . . . ?
C112 C113 C114 C117 176.9(6) . . . . ?
C113 C114 C115 C116 3.0(10) . . . . ?
C113 C114 C117 C118 128.7(8) . . . . ?
C113 C114 C117 C119 -112.4(8) . . . . ?
C113 C114 C117 C120 7.8(10) . . . . ?
C114 C115 C116 C111 -0.4(10) . . . . ?
C114 C115 C116 C121 -174.3(6) . . . . ?
C115 C114 C117 C118 -50.4(9) . . . . ?
C115 C114 C117 C119 68.5(9) . . . . ?
C115 C114 C117 C120 -171.2(7) . . . . ?
C115 C116 C121 C123 -79.6(8) . . . . ?
C116 C111 C112 C110 -174.3(6) . . . . ?
C116 C111 C112 C113 0.5(10) . . . . ?
C116 C121 C123 C122 -98.9(8) . . . . ?
C116 C121 C123 C124 85.8(9) . . . . ?
C117 C114 C115 C116 -177.9(6) . . . . ?
C121 C123 C124 C125 175.6(7) . . . . ?
C122 C123 C124 C125 0.2(11) . . . . ?
C122 C127 C132 C134 -81.5(8) . . . . ?
C123 C122 C127 C126 0.9(10) . . . . ?
C123 C122 C127 C132 173.1(6) . . . . ?
C123 C124 C125 C126 -0.4(12) . . . . ?
C123 C124 C125 C128 -178.9(8) . . . . ?
C124 C125 C126 C127 0.8(11) . . . . ?
C124 C125 C128 C1A 122.0(14) . . . . ?
C124 C125 C128 C1B 11.7(19) . . . . ?
C124 C125 C128 C129 175.6(10) . . . . ?
C124 C125 C128 C130 37.4(14) . . . . ?
C124 C125 C128 C131 -77.9(11) . . . . ?
C124 C125 C128 C174 -114.6(16) . . . . ?
C125 C126 C127 C122 -1.1(11) . . . . ?
C125 C126 C127 C132 -173.5(7) . . . . ?
C126 C125 C128 C1A -56.3(16) . . . . ?
C126 C125 C128 C1B -166.6(16) . . . . ?
C126 C125 C128 C129 -2.7(14) . . . . ?
C126 C125 C128 C130 -140.9(11) . . . . ?
C126 C125 C128 C131 103.7(10) . . . . ?
C126 C125 C128 C174 67.1(17) . . . . ?
C126 C127 C132 C134 90.7(8) . . . . ?
C127 C122 C123 C121 -175.8(6) . . . . ?
C127 C122 C123 C124 -0.5(10) . . . . ?
C127 C132 C134 C133 84.1(8) . . . . ?
C127 C132 C134 C135 -92.8(8) . . . . ?
C128 C125 C126 C127 179.2(8) . . . . ?
C132 C134 C135 C136 173.8(7) . . . . ?
C133 C134 C135 C136 -3.2(11) . . . . ?
C133 C138 C143 C145 103.7(7) . . . . ?
C134 C133 C138 C137 -4.6(10) . . . . ?
C134 C133 C138 C143 173.5(6) . . . . ?
C134 C135 C136 C137 -1.6(13) . . . . ?
C134 C135 C136 C139 -178.0(9) . . . . ?
C135 C136 C137 C138 3.4(14) . . . . ?
C135 C136 C139 C1C 7(2) . . . . ?
C135 C136 C139 C1D -106.0(14) . . . . ?
C135 C136 C139 C140 -54.9(13) . . . . ?
C135 C136 C139 C141 -173.7(14) . . . . ?
C135 C136 C139 C142 54.6(16) . . . . ?
C135 C136 C139 C175 148.6(17) . . . . ?
C136 C137 C138 C133 -0.4(13) . . . . ?
C136 C137 C138 C143 -178.6(8) . . . . ?
C137 C136 C139 C1C -169.4(17) . . . . ?
C137 C136 C139 C1D 77.8(16) . . . . ?
C137 C136 C139 C140 129.0(12) . . . . ?
C137 C136 C139 C141 10.1(19) . . . . ?
C137 C136 C139 C142 -121.6(14) . . . . ?
C137 C136 C139 C175 -28(2) . . . . ?
C137 C138 C143 C145 -78.2(9) . . . . ?
C138 C133 C134 C132 -170.6(6) . . . . ?
C138 C133 C134 C135 6.4(10) . . . . ?
C138 C143 C145 C144 -101.5(8) . . . . ?
C138 C143 C145 C146 79.9(8) . . . . ?
C139 C136 C137 C138 179.8(9) . . . . ?
C143 C145 C146 C147 178.9(7) . . . . ?
C144 C145 C146 C147 0.3(11) . . . . ?
C144 C149 C154 C156 -94.6(9) . . . . ?
C145 C144 C149 C148 -1.6(11) . . . . ?
C145 C144 C149 C154 174.0(7) . . . . ?
C145 C146 C147 C148 2.1(12) . . . . ?
C145 C146 C147 C150 -179.8(7) . . . . ?
C146 C147 C148 C149 -4.4(12) . . . . ?
C146 C147 C150 C151 9.0(12) . . . . ?
C146 C147 C150 C152 -110.6(9) . . . . ?
C146 C147 C150 C153 129.6(8) . . . . ?
C147 C148 C149 C144 4.3(12) . . . . ?
C147 C148 C149 C154 -171.3(8) . . . . ?
C148 C147 C150 C151 -173.0(9) . . . . ?
C148 C147 C150 C152 67.5(11) . . . . ?
C148 C147 C150 C153 -52.3(11) . . . . ?
C148 C149 C154 C156 80.9(9) . . . . ?
C149 C144 C145 C143 -179.0(7) . . . . ?
C149 C144 C145 C146 -0.5(11) . . . . ?
C149 C154 C156 C155 78.0(10) . . . . ?
C149 C154 C156 C157 -97.0(9) . . . . ?
C150 C147 C148 C149 177.5(8) . . . . ?
C154 C156 C157 C158 176.2(8) . . . . ?
C155 C156 C157 C158 1.0(13) . . . . ?
C155 C160 C165 C167 87.9(10) . . . . ?
C156 C155 C160 C159 4.1(12) . . . . ?
C156 C155 C160 C165 -176.8(8) . . . . ?
C156 C157 C158 C159 0.9(13) . . . . ?
C156 C157 C158 C161 177.0(8) . . . . ?
C157 C158 C159 C160 -0.4(13) . . . . ?
C157 C158 C161 C162 23.4(15) . . . . ?
C157 C158 C161 C163 145.0(10) . . . . ?
C157 C158 C161 C164 -100.2(11) . . . . ?
C158 C159 C160 C155 -2.1(13) . . . . ?
C158 C159 C160 C165 178.8(8) . . . . ?
C159 C158 C161 C162 -160.6(11) . . . . ?
C159 C158 C161 C163 -39.1(13) . . . . ?
C159 C158 C161 C164 75.7(12) . . . . ?
C159 C160 C165 C167 -93.0(10) . . . . ?
C160 C155 C156 C154 -178.7(7) . . . . ?
C160 C155 C156 C157 -3.6(12) . . . . ?
C160 C165 C167 C1F 76.3(8) . . . . ?
C160 C165 C167 C166 -112.6(9) . . . . ?
C160 C165 C167 C168 56.3(11) . . . . ?
C161 C158 C159 C160 -176.6(8) . . . . ?
C165 C167 C168 C169 -174.4(11) . . . . ?
C166 C167 C168 C169 -5.0(13) . . . . ?
C166 C171 C176 C90 -69.1(10) . . . . ?
C166 C171 C189 C1E -2.1(7) . . . . ?
C167 C166 C171 C170 -23.5(10) . . . . ?
C167 C166 C171 C176 176.4(7) . . . . ?
C167 C166 C171 C189 2.7(6) . . . . ?
C167 C168 C169 C17A -176.1(8) . . . . ?
C167 C168 C169 C170 -3.0(17) . . . . ?
C168 C169 C170 C171 -2.1(19) . . . . ?
C169 C170 C171 C166 15.0(18) . . . . ?
C169 C170 C171 C176 175.6(11) . . . . ?
C170 C171 C176 C90 130.1(10) . . . . ?
C171 C166 C167 C1F -2.7(6) . . . . ?
C171 C166 C167 C165 -172.8(8) . . . . ?
C171 C166 C167 C168 17.7(7) . . . . ?
C176 C90 C91 C92 177.9(9) . . . . ?
C176 C171 C189 C1E -175.4(8) . . . . ?
C189 C1E C1F C167 -0.6(3) . . . . ?
C189 C1E C18A C18B 152.5(17) . . . . ?
C189 C1E C18A C18C 26.8(19) . . . . ?
C189 C1E C18A C18D -93.2(17) . . . . ?
C189 C171 C176 C90 103.9(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 778 electrons were 
found in a volume of 3712Å³ in 1 void per unit cell. 
This is consistent with the presence of 
9[CH3CN] per Asymmetric Unit 
which account for 792 electrons 
per unit cell.
;
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 0.270 0.000 0.500 1856.2 388.7 '18 MeCN'
2 -0.624 0.500 1.000 1856.2 388.7 '18 MeCN'

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.938
_oxdiff_exptl_absorpt_empirical_full_min 0.471
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLi5
_database_code_depnum_ccdc_archive 'CCDC 2090099'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-10-08 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co (C88 H109 O8)2 (Li O)'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   10.4262(2)
_cell_length_b                   57.4173(10)
_cell_length_c                   35.8800(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.577(2)
_cell_angle_gamma                90
_cell_volume                     21338.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    41591
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      28.1850
_cell_measurement_theta_min      2.2040
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.869
_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_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24480
_reflns_number_total             37688
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         1.735
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.1150
_refine_ls_restrained_S_all      1.310
_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
_refine_special_details          SQUEEZE
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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.
;
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'

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLi7
_database_code_depnum_ccdc_archive 'CCDC 2090101'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C94 H118 Br2 Co2.44 Li5.56 N4 O10, 13(C2 H3 N)'
_chemical_formula_sum            'C122 H157 Br2 Co2.44 Li5.56 N17 O10'
_chemical_formula_weight         2363.76

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   41.7805(2)
_cell_length_b                   41.7805(2)
_cell_length_c                   17.5620(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30656.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    33795
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      27.45

_exptl_crystal_description       'Cut Shard'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_F_000             9924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.834
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.9g (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140437
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17566
_reflns_number_gt                10320
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9g (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2197P)²+32.8600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17566
_refine_ls_number_parameters     710
_refine_ls_number_restraints     437
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0978
_refine_ls_wR_factor_ref         0.3475
_refine_ls_wR_factor_gt          0.2938
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.45505(2) 0.49280(3) 0.54243(5) 0.0646(5) Uani 0.497(3) 1 d . . P A 1
Li1 Li 0.45505(2) 0.49280(3) 0.54243(5) 0.0646(5) Uani 0.503(3) 1 d . . P A 2
Co2 Co 0.48488(2) 0.51710(3) 0.38844(5) 0.0632(5) Uani 0.493(3) 1 d . . P A 1
Li2 Li 0.48488(2) 0.51710(3) 0.38844(5) 0.0632(5) Uani 0.507(3) 1 d . . P A 2
Co3 Co 0.50073(11) 0.53368(14) 0.7073(2) 0.075(2) Uani 0.067(4) 1 d . . P A 1
Li3 Li 0.50073(11) 0.53368(14) 0.7073(2) 0.075(2) Uani 0.933(4) 1 d . . P A 2
Co4 Co 0.44958(6) 0.54049(7) 0.65159(13) 0.0632(12) Uani 0.162(3) 1 d . . P A 1
Li4 Li 0.44958(6) 0.54049(7) 0.65159(13) 0.0632(12) Uani 0.838(3) 1 d . . P A 2
Br1 Br 0.47908(2) 0.43999(2) 0.56586(3) 0.0829(3) Uani 1 1 d . . . . .
O1 O 0.44560(7) 0.50776(11) 0.44159(16) 0.0841(12) Uani 1 1 d . . . . .
O2 O 0.42180(7) 0.50937(9) 0.61049(15) 0.0664(8) Uani 1 1 d . . . . .
O3 O 0.46279(8) 0.53707(10) 0.75387(16) 0.0791(11) Uani 1 1 d . . . . .
O4 O 0.51925(7) 0.49360(10) 0.71991(15) 0.0766(10) Uani 1 1 d . . . . .
O5 O 0.48733(7) 0.52346(9) 0.59151(18) 0.0697(9) Uani 1 1 d . . . . .
C1 C 0.41571(9) 0.51312(14) 0.4128(2) 0.0659(13) Uani 1 1 d . . . . .
C2 C 0.41089(10) 0.53638(14) 0.3561(2) 0.0681(13) Uani 1 1 d . . . . .
C3 C 0.38013(10) 0.54098(13) 0.3271(2) 0.0624(11) Uani 1 1 d . . . . .
H3 H 0.376823 0.557423 0.290588 0.075 Uiso 1 1 calc R U . . .
C4 C 0.35436(9) 0.52264(12) 0.3493(2) 0.0582(11) Uani 1 1 d . . . . .
C5 C 0.35990(9) 0.50005(12) 0.4063(2) 0.0564(10) Uani 1 1 d . . . . .
H5 H 0.342382 0.487624 0.424065 0.068 Uiso 1 1 calc R U . . .
C6 C 0.38973(9) 0.49493(12) 0.43806(19) 0.0577(11) Uani 1 1 d . . . . .
C7 C 0.32129(10) 0.52672(14) 0.3132(2) 0.0681(12) Uani 1 1 d D U . . .
C8 C 0.3214(2) 0.5473(3) 0.2421(5) 0.083(3) Uani 0.706(10) 1 d D U P B 1
H8A H 0.336730 0.538511 0.205379 0.124 Uiso 0.706(10) 1 calc R U P B 1
H8B H 0.299950 0.547385 0.219583 0.124 Uiso 0.706(10) 1 calc R U P B 1
H8C H 0.327602 0.569173 0.255490 0.124 Uiso 0.706(10) 1 calc R U P B 1
C9 C 0.30872(17) 0.49296(19) 0.2902(4) 0.078(2) Uani 0.706(10) 1 d D U P B 1
H9A H 0.323150 0.483496 0.252352 0.117 Uiso 0.706(10) 1 calc R U P B 1
H9B H 0.307891 0.479194 0.335305 0.117 Uiso 0.706(10) 1 calc R U P B 1
H9C H 0.287223 0.494946 0.268361 0.117 Uiso 0.706(10) 1 calc R U P B 1
C10 C 0.29783(15) 0.5396(2) 0.3713(4) 0.071(2) Uani 0.706(10) 1 d D U P B 1
H10A H 0.298157 0.525939 0.416679 0.106 Uiso 0.706(10) 1 calc R U P B 1
H10B H 0.303897 0.561446 0.385347 0.106 Uiso 0.706(10) 1 calc R U P B 1
H10C H 0.276245 0.539659 0.349440 0.106 Uiso 0.706(10) 1 calc R U P B 1
C8X C 0.3246(5) 0.5242(7) 0.2268(7) 0.091(6) Uani 0.294(10) 1 d D U P B 2
H8D H 0.341447 0.538755 0.209277 0.137 Uiso 0.294(10) 1 calc R U P B 2
H8E H 0.330133 0.502192 0.212842 0.137 Uiso 0.294(10) 1 calc R U P B 2
H8F H 0.304239 0.530093 0.202707 0.137 Uiso 0.294(10) 1 calc R U P B 2
C9X C 0.2953(4) 0.5045(5) 0.3439(12) 0.093(7) Uani 0.294(10) 1 d D U P B 2
H9D H 0.293897 0.506823 0.399328 0.140 Uiso 0.294(10) 1 calc R U P B 2
H9E H 0.274651 0.510223 0.320958 0.140 Uiso 0.294(10) 1 calc R U P B 2
H9F H 0.300545 0.482322 0.331093 0.140 Uiso 0.294(10) 1 calc R U P B 2
C10X C 0.3124(6) 0.5620(4) 0.3306(13) 0.109(7) Uani 0.294(10) 1 d D U P B 2
H10D H 0.310001 0.564812 0.385695 0.163 Uiso 0.294(10) 1 calc R U P B 2
H10E H 0.329341 0.576147 0.311806 0.163 Uiso 0.294(10) 1 calc R U P B 2
H10F H 0.292169 0.567327 0.305270 0.163 Uiso 0.294(10) 1 calc R U P B 2
C11 C 0.39256(10) 0.46826(12) 0.4983(2) 0.0593(11) Uani 1 1 d . . . . .
H11A H 0.381953 0.448759 0.478607 0.071 Uiso 1 1 calc R U . . .
H11B H 0.415493 0.463162 0.505754 0.071 Uiso 1 1 calc R U . . .
C12 C 0.39319(9) 0.49705(11) 0.62574(19) 0.0511(9) Uani 1 1 d . . . . .
C13 C 0.37811(9) 0.47655(10) 0.57447(18) 0.0489(9) Uani 1 1 d . . . . .
C14 C 0.34837(9) 0.46360(10) 0.59333(18) 0.0473(8) Uani 1 1 d . . . . .
H14 H 0.338336 0.449568 0.558091 0.057 Uiso 1 1 calc R U . . .
C15 C 0.33261(8) 0.47039(9) 0.66214(18) 0.0451(8) Uani 1 1 d . . . . .
C16 C 0.34843(8) 0.49168(10) 0.71058(18) 0.0460(8) Uani 1 1 d . . . . .
H16 H 0.338319 0.497279 0.757163 0.055 Uiso 1 1 calc R U . . .
C17 C 0.37755(8) 0.50490(10) 0.69491(18) 0.0451(8) Uani 1 1 d . . . . .
C18 C 0.30026(11) 0.45682(12) 0.6826(2) 0.0614(11) Uani 1 1 d . . . . .
C19 C 0.29865(16) 0.44663(17) 0.7670(3) 0.098(2) Uani 1 1 d . . . . .
H19A H 0.318390 0.435373 0.780831 0.147 Uiso 1 1 calc R U . . .
H19B H 0.280292 0.432377 0.774648 0.147 Uiso 1 1 calc R U . . .
H19C H 0.296228 0.465653 0.799127 0.147 Uiso 1 1 calc R U . . .
C20 C 0.27494(13) 0.48363(19) 0.6729(5) 0.111(2) Uani 1 1 d . . . . .
H20A H 0.280369 0.501707 0.706006 0.167 Uiso 1 1 calc R U . . .
H20B H 0.253778 0.475351 0.686757 0.167 Uiso 1 1 calc R U . . .
H20C H 0.274657 0.490767 0.619740 0.167 Uiso 1 1 calc R U . . .
C21 C 0.29103(16) 0.42804(16) 0.6340(3) 0.0930(19) Uani 1 1 d . . . . .
H21A H 0.289874 0.434495 0.580423 0.140 Uiso 1 1 calc R U . . .
H21B H 0.270128 0.419932 0.650398 0.140 Uiso 1 1 calc R U . . .
H21C H 0.307158 0.411187 0.639905 0.140 Uiso 1 1 calc R U . . .
C22 C 0.39379(9) 0.52728(11) 0.7513(2) 0.0556(10) Uani 1 1 d . . . . .
H22A H 0.377181 0.538297 0.781828 0.067 Uiso 1 1 calc R U . . .
H22B H 0.405819 0.543807 0.722814 0.067 Uiso 1 1 calc R U . . .
C23 C 0.44997(10) 0.51638(13) 0.8056(2) 0.0633(12) Uani 1 1 d . . . . .
C24 C 0.41665(9) 0.50998(12) 0.80499(19) 0.0571(11) Uani 1 1 d . . . . .
C25 C 0.40429(10) 0.48875(13) 0.8574(2) 0.0669(12) Uani 1 1 d . . . . .
H25 H 0.382004 0.484312 0.855854 0.080 Uiso 1 1 calc R U . . .
C26 C 0.42276(11) 0.47348(14) 0.9125(2) 0.0703(13) Uani 1 1 d . . . . .
C27 C 0.45497(11) 0.48095(14) 0.9120(2) 0.0725(14) Uani 1 1 d . . . . .
H27 H 0.468417 0.470875 0.948399 0.087 Uiso 1 1 calc R U . . .
C28 C 0.46876(9) 0.50229(13) 0.8613(2) 0.0646(12) Uani 1 1 d . . . . .
C29 C 0.40679(13) 0.45141(16) 0.9708(3) 0.0839(16) Uani 1 1 d . . . . .
C30 C 0.38862(17) 0.42463(17) 0.9292(3) 0.0975(19) Uani 1 1 d . . . . .
H30A H 0.402984 0.414083 0.892974 0.146 Uiso 1 1 calc R U . . .
H30B H 0.370354 0.433796 0.901834 0.146 Uiso 1 1 calc R U . . .
H30C H 0.380916 0.408935 0.966442 0.146 Uiso 1 1 calc R U . . .
C31 C 0.38291(16) 0.47038(19) 1.0191(3) 0.101(2) Uani 1 1 d . . . . .
H31A H 0.373504 0.456282 1.057652 0.152 Uiso 1 1 calc R U . . .
H31B H 0.365925 0.478860 0.986283 0.152 Uiso 1 1 calc R U . . .
H31C H 0.394001 0.488142 1.044202 0.152 Uiso 1 1 calc R U . . .
C32 C 0.43083(17) 0.4372(2) 1.0255(4) 0.109(2) Uani 1 1 d . . . . .
H32A H 0.447457 0.425883 0.996816 0.164 Uiso 1 1 calc R U . . .
H32B H 0.419964 0.422148 1.059638 0.164 Uiso 1 1 calc R U . . .
H32C H 0.440636 0.454349 1.055587 0.164 Uiso 1 1 calc R U . . .
C33 C 0.50425(10) 0.51034(15) 0.8709(3) 0.0753(15) Uani 1 1 d . . . . .
H33A H 0.509412 0.528860 0.837964 0.090 Uiso 1 1 calc R U . . .
H33B H 0.507993 0.516947 0.924322 0.090 Uiso 1 1 calc R U . . .
C34 C 0.53322(10) 0.47607(14) 0.7750(2) 0.0670(13) Uani 1 1 d . . . . .
C35 C 0.52667(9) 0.48359(14) 0.8521(2) 0.0659(13) Uani 1 1 d . . . . .
C36 C 0.54185(10) 0.46565(15) 0.9085(2) 0.0722(15) Uani 1 1 d . . . . .
H36 H 0.538100 0.471129 0.960209 0.087 Uiso 1 1 calc R U . . .
C37 C 0.56198(12) 0.44043(15) 0.8930(2) 0.0772(15) Uani 1 1 d . . . . .
C38 C 0.56787(12) 0.43324(16) 0.8165(3) 0.0775(15) Uani 1 1 d . . . . .
H38 H 0.581694 0.415955 0.804112 0.093 Uiso 1 1 calc R U . . .
C39 C 0.55384(10) 0.45094(15) 0.7581(2) 0.0733(14) Uani 1 1 d . . . . .
C40 C 0.57728(17) 0.41996(18) 0.9571(3) 0.1045(18) Uani 1 1 d D U . . .
C41 C 0.5942(3) 0.4433(3) 1.0140(6) 0.116(4) Uani 0.599(13) 1 d D U P C 1
H41A H 0.579596 0.460847 1.026706 0.174 Uiso 0.599(13) 1 calc R U P C 1
H41B H 0.599871 0.431607 1.060441 0.174 Uiso 0.599(13) 1 calc R U P C 1
H41C H 0.613570 0.451913 0.990384 0.174 Uiso 0.599(13) 1 calc R U P C 1
C42 C 0.5971(5) 0.3929(4) 0.9347(9) 0.157(7) Uani 0.599(13) 1 d D U P C 1
H42A H 0.605244 0.382109 0.980279 0.235 Uiso 0.599(13) 1 calc R U P C 1
H42B H 0.584329 0.377847 0.904615 0.235 Uiso 0.599(13) 1 calc R U P C 1
H42C H 0.615171 0.400560 0.903994 0.235 Uiso 0.599(13) 1 calc R U P C 1
C43 C 0.5477(3) 0.4076(5) 1.0062(8) 0.154(7) Uani 0.599(13) 1 d D U P C 1
H43A H 0.534402 0.425826 1.021178 0.231 Uiso 0.599(13) 1 calc R U P C 1
H43B H 0.534955 0.392645 0.975674 0.231 Uiso 0.599(13) 1 calc R U P C 1
H43C H 0.555612 0.396647 1.051819 0.231 Uiso 0.599(13) 1 calc R U P C 1
C41X C 0.5700(5) 0.4315(5) 1.0342(7) 0.114(6) Uani 0.401(13) 1 d D U P C 2
H41D H 0.577835 0.453472 1.039928 0.171 Uiso 0.401(13) 1 calc R U P C 2
H41E H 0.546816 0.431025 1.042367 0.171 Uiso 0.401(13) 1 calc R U P C 2
H41F H 0.580537 0.417670 1.071669 0.171 Uiso 0.401(13) 1 calc R U P C 2
C42X C 0.6141(4) 0.4200(6) 0.9392(11) 0.132(7) Uani 0.401(13) 1 d D U P C 2
H42D H 0.617649 0.412102 0.887342 0.198 Uiso 0.401(13) 1 calc R U P C 2
H42E H 0.622477 0.441796 0.943744 0.198 Uiso 0.401(13) 1 calc R U P C 2
H42F H 0.625195 0.405996 0.975492 0.198 Uiso 0.401(13) 1 calc R U P C 2
C43X C 0.5666(8) 0.3859(4) 0.9385(17) 0.174(10) Uani 0.401(13) 1 d D U P C 2
H43D H 0.572630 0.380660 0.886006 0.261 Uiso 0.401(13) 1 calc R U P C 2
H43E H 0.577075 0.370856 0.973459 0.261 Uiso 0.401(13) 1 calc R U P C 2
H43F H 0.543355 0.384211 0.944157 0.261 Uiso 0.401(13) 1 calc R U P C 2
C44 C 0.56237(11) 0.44183(16) 0.6757(2) 0.0765(15) Uani 1 1 d . . . . .
H44A H 0.543084 0.443776 0.643272 0.092 Uiso 1 1 calc R U . . .
H44B H 0.569556 0.419256 0.674110 0.092 Uiso 1 1 calc R U . . .
N1 N 0.5325(2) 0.5735(3) 0.6898(6) 0.172(4) Uani 1 1 d D U . . .
C45 C 0.5511(2) 0.5839(3) 0.6478(5) 0.102(3) Uani 0.644(11) 1 d D U P A 1
C46 C 0.5724(3) 0.6075(3) 0.6050(8) 0.135(5) Uani 0.644(11) 1 d D U P A 1
H46A H 0.585348 0.595948 0.567521 0.203 Uiso 0.644(11) 1 calc R U P A 1
H46B H 0.558992 0.623326 0.578927 0.203 Uiso 0.644(11) 1 calc R U P A 1
H46C H 0.586509 0.618434 0.641239 0.203 Uiso 0.644(11) 1 calc R U P A 1
C45X C 0.5192(5) 0.5884(5) 0.7357(11) 0.138(7) Uani 0.356(11) 1 d D U P A 2
C46X C 0.4976(5) 0.6031(6) 0.7986(13) 0.169(9) Uani 0.356(11) 1 d D U P A 2
H46D H 0.505169 0.624699 0.810990 0.254 Uiso 0.356(11) 1 calc R U P A 2
H46E H 0.475450 0.604311 0.780133 0.254 Uiso 0.356(11) 1 calc R U P A 2
H46F H 0.498393 0.589694 0.844284 0.254 Uiso 0.356(11) 1 calc R U P A 2
N2 N 0.44351(16) 0.59420(13) 0.6255(5) 0.117(2) Uani 1 1 d D U . . .
C47 C 0.4379(3) 0.5921(3) 0.5626(6) 0.174(5) Uani 1 1 d D U . . .
C48 C 0.4207(5) 0.6067(5) 0.4920(8) 0.320(12) Uani 1 1 d D U . . .
H48A H 0.397893 0.601177 0.493620 0.480 Uiso 1 1 calc R U . . .
H48B H 0.430237 0.598124 0.445351 0.480 Uiso 1 1 calc R U . . .
H48C H 0.423065 0.630045 0.492740 0.480 Uiso 1 1 calc R U . . .
N3 N 0.6179(3) 0.5863(3) 0.7819(5) 0.194(4) Uani 1 1 d D U . . .
C49 C 0.60836(19) 0.5609(3) 0.7759(4) 0.129(3) Uani 1 1 d D U . . .
C50 C 0.59598(17) 0.5293(2) 0.7696(3) 0.110(2) Uani 1 1 d D U . . .
H50A H 0.610523 0.514296 0.795037 0.165 Uiso 1 1 calc R U . . .
H50B H 0.594050 0.523513 0.715747 0.165 Uiso 1 1 calc R U . . .
H50C H 0.574867 0.528278 0.793802 0.165 Uiso 1 1 calc R U . . .
N4 N 0.3480(4) 0.5920(2) 0.6695(5) 0.226(6) Uani 1 1 d D U . . .
C51 C 0.3481(2) 0.5764(2) 0.6175(4) 0.128(3) Uani 1 1 d D U . . .
C52 C 0.3496(2) 0.55712(18) 0.5501(4) 0.123(3) Uani 1 1 d D U . . .
H52A H 0.371859 0.550628 0.540949 0.184 Uiso 1 1 calc R U . . .
H52B H 0.341844 0.569526 0.506541 0.184 Uiso 1 1 calc R U . . .
H52C H 0.336297 0.538030 0.556694 0.184 Uiso 1 1 calc R U . . .
N5 N 0.5138(3) 0.5908(5) 0.1916(14) 0.192(9) Uani 0.5 1 d D U P . .
C53 C 0.5043(11) 0.6137(9) 0.219(3) 0.314(19) Uani 0.5 1 d D U P . .
C54 C 0.4868(8) 0.6336(9) 0.272(3) 0.33(2) Uani 0.5 1 d D U P . .
H54A H 0.490210 0.656163 0.259746 0.488 Uiso 0.5 1 calc R U P . .
H54B H 0.463928 0.628578 0.269117 0.488 Uiso 0.5 1 calc R U P . .
H54C H 0.494423 0.629425 0.324219 0.488 Uiso 0.5 1 calc R U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.919(3) . ?
Co1 O2 1.959(3) . ?
Co1 O5 2.050(3) . ?
Co1 Br1 2.4588(15) . ?
Co1 Co4 2.775(3) . ?
Co1 Co2 2.8182(14) 9_666 ?
Li1 O1 1.919(3) . ?
Li1 O2 1.959(3) . ?
Li1 O5 2.050(3) . ?
Li1 Br1 2.4588(15) . ?
Li1 Li4 2.775(3) . ?
Li1 Li2 3.1461(14) . ?
Co2 O1 1.928(3) . ?
Co2 O4 1.962(3) 9_666 ?
Co2 O5 2.084(4) 9_666 ?
Co2 Br1 2.4749(14) 9_666 ?
Co2 Co3 2.773(6) 9_666 ?
Li2 O1 1.928(3) . ?
Li2 O4 1.962(3) 9_666 ?
Li2 O5 2.084(4) 9_666 ?
Li2 Br1 2.4749(14) 9_666 ?
Co3 O3 1.790(6) . ?
Co3 O4 1.858(7) . ?
Co3 N1 2.150(10) . ?
Co3 O5 2.152(6) . ?
Co3 Co4 2.367(5) . ?
Li3 O3 1.790(6) . ?
Li3 O4 1.858(7) . ?
Li3 N1 2.150(10) . ?
Li3 O5 2.152(6) . ?
Li3 Li4 2.367(5) . ?
Li3 C45X 2.46(2) . ?
Co4 O3 1.884(4) . ?
Co4 O2 1.887(4) . ?
Co4 O5 2.027(4) . ?
Co4 N2 2.304(7) . ?
Li4 O3 1.884(4) . ?
Li4 O2 1.887(4) . ?
Li4 O5 2.027(4) . ?
Li4 N2 2.304(7) . ?
Li4 C47 2.707(13) . ?
O1 C1 1.366(5) . ?
O2 C12 1.329(5) . ?
O3 C23 1.364(6) . ?
O4 C34 1.346(5) . ?
C1 C6 1.398(7) . ?
C1 C2 1.405(7) . ?
C2 C3 1.396(6) . ?
C2 C44 1.546(7) 9_666 ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(6) . ?
C4 C7 1.530(6) . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.541(6) . ?
C7 C10 1.514(7) . ?
C7 C8 1.514(8) . ?
C7 C8X 1.527(12) . ?
C7 C9X 1.527(15) . ?
C7 C10X 1.551(14) . ?
C7 C9 1.558(9) . ?
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 1.507(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.393(5) . ?
C12 C17 1.418(5) . ?
C13 C14 1.395(6) . ?
C14 C15 1.405(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(5) . ?
C15 C18 1.509(6) . ?
C16 C17 1.364(5) . ?
C16 H16 0.9500 . ?
C17 C22 1.522(5) . ?
C18 C21 1.525(7) . ?
C18 C19 1.543(6) . ?
C18 C20 1.550(9) . ?
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 1.524(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.385(6) . ?
C23 C24 1.418(6) . ?
C24 C25 1.379(6) . ?
C25 C26 1.392(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 C29 1.530(7) . ?
C27 C28 1.385(7) . ?
C27 H27 0.9500 . ?
C28 C33 1.530(6) . ?
C29 C32 1.512(8) . ?
C29 C31 1.531(9) . ?
C29 C30 1.536(8) . ?
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 1.495(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.390(8) . ?
C34 C35 1.417(6) . ?
C35 C36 1.394(6) . ?
C36 C37 1.375(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.399(7) . ?
C37 C40 1.551(8) . ?
C38 C39 1.393(7) . ?
C38 H38 0.9500 . ?
C39 C44 1.539(6) . ?
C40 C42 1.456(14) . ?
C40 C41X 1.469(13) . ?
C40 C43X 1.528(15) . ?
C40 C41 1.562(11) . ?
C40 C42X 1.570(16) . ?
C40 C43 1.593(12) . ?
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 . ?
N1 C45 1.156(7) . ?
N1 C45X 1.159(13) . ?
C45 C46 1.527(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45X C46X 1.555(8) . ?
C46X H46D 0.9800 . ?
C46X H46E 0.9800 . ?
C46X H46F 0.9800 . ?
N2 C47 1.133(8) . ?
C47 C48 1.558(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N3 C49 1.137(11) . ?
C49 C50 1.424(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N4 C51 1.122(8) . ?
C51 C52 1.433(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N5 C53 1.143(17) . ?
C53 C54 1.448(18) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 107.57(15) . . ?
O1 Co1 O5 108.66(17) . . ?
O2 Co1 O5 89.38(13) . . ?
O1 Co1 Br1 122.06(14) . . ?
O2 Co1 Br1 120.29(12) . . ?
O5 Co1 Br1 102.82(11) . . ?
O1 Co1 Co4 112.75(16) . . ?
O2 Co1 Co4 42.80(11) . . ?
O5 Co1 Co4 46.75(10) . . ?
Br1 Co1 Co4 124.23(7) . . ?
O1 Co1 Co2 128.95(10) . 9_666 ?
O2 Co1 Co2 114.86(9) . 9_666 ?
O5 Co1 Co2 47.54(10) . 9_666 ?
Br1 Co1 Co2 55.43(4) . 9_666 ?
Co4 Co1 Co2 83.17(7) . 9_666 ?
O1 Li1 O2 107.57(15) . . ?
O1 Li1 O5 108.66(17) . . ?
O2 Li1 O5 89.38(13) . . ?
O1 Li1 Br1 122.06(14) . . ?
O2 Li1 Br1 120.29(12) . . ?
O5 Li1 Br1 102.82(11) . . ?
O1 Li1 Li4 112.75(16) . . ?
O2 Li1 Li4 42.80(11) . . ?
O5 Li1 Li4 46.75(10) . . ?
Br1 Li1 Li4 124.23(7) . . ?
O1 Li1 Li2 35.24(9) . . ?
O2 Li1 Li2 133.74(12) . . ?
O5 Li1 Li2 84.22(10) . . ?
Br1 Li1 Li2 105.77(4) . . ?
Li4 Li1 Li2 113.25(8) . . ?
O1 Co2 O4 110.38(14) . 9_666 ?
O1 Co2 O5 103.17(16) . 9_666 ?
O4 Co2 O5 91.59(15) 9_666 9_666 ?
O1 Co2 Br1 120.50(13) . 9_666 ?
O4 Co2 Br1 122.22(12) 9_666 9_666 ?
O5 Co2 Br1 101.27(10) 9_666 9_666 ?
O1 Co2 Co3 108.85(17) . 9_666 ?
O4 Co2 Co3 42.00(16) 9_666 9_666 ?
O5 Co2 Co3 50.18(14) 9_666 9_666 ?
Br1 Co2 Co3 128.25(10) 9_666 9_666 ?
O1 Co2 Co1 121.31(10) . 9_666 ?
O4 Co2 Co1 117.57(11) 9_666 9_666 ?
O5 Co2 Co1 46.52(9) 9_666 9_666 ?
Br1 Co2 Co1 54.90(4) 9_666 9_666 ?
Co3 Co2 Co1 87.47(11) 9_666 9_666 ?
O1 Li2 O4 110.38(14) . 9_666 ?
O1 Li2 O5 103.17(16) . 9_666 ?
O4 Li2 O5 91.59(15) 9_666 9_666 ?
O1 Li2 Br1 120.50(13) . 9_666 ?
O4 Li2 Br1 122.22(12) 9_666 9_666 ?
O5 Li2 Br1 101.27(10) 9_666 9_666 ?
O1 Li2 Li1 35.05(9) . . ?
O4 Li2 Li1 136.48(12) 9_666 . ?
O5 Li2 Li1 79.22(9) 9_666 . ?
Br1 Li2 Li1 101.31(4) 9_666 . ?
O3 Co3 O4 112.7(3) . . ?
O3 Co3 N1 123.4(5) . . ?
O4 Co3 N1 117.3(4) . . ?
O3 Co3 O5 102.5(2) . . ?
O4 Co3 O5 92.4(3) . . ?
N1 Co3 O5 100.3(3) . . ?
O3 Co3 Co4 51.66(17) . . ?
O4 Co3 Co4 122.3(3) . . ?
N1 Co3 Co4 113.8(4) . . ?
O5 Co3 Co4 53.02(14) . . ?
O3 Co3 Co2 122.0(3) . 9_666 ?
O4 Co3 Co2 44.96(15) . 9_666 ?
N1 Co3 Co2 111.8(4) . 9_666 ?
O5 Co3 Co2 48.06(15) . 9_666 ?
Co4 Co3 Co2 92.13(18) . 9_666 ?
O3 Li3 O4 112.7(3) . . ?
O3 Li3 N1 123.4(5) . . ?
O4 Li3 N1 117.3(4) . . ?
O3 Li3 O5 102.5(2) . . ?
O4 Li3 O5 92.4(3) . . ?
N1 Li3 O5 100.3(3) . . ?
O3 Li3 Li4 51.66(17) . . ?
O4 Li3 Li4 122.3(3) . . ?
N1 Li3 Li4 113.8(4) . . ?
O5 Li3 Li4 53.02(14) . . ?
O3 Li3 C45X 96.4(5) . . ?
O4 Li3 C45X 133.0(6) . . ?
N1 Li3 C45X 28.1(3) . . ?
O5 Li3 C45X 117.2(5) . . ?
Li4 Li3 C45X 104.8(6) . . ?
O3 Co4 O2 119.5(2) . . ?
O3 Co4 O5 103.99(19) . . ?
O2 Co4 O5 92.15(17) . . ?
O3 Co4 N2 107.2(3) . . ?
O2 Co4 N2 121.8(3) . . ?
O5 Co4 N2 108.9(2) . . ?
O3 Co4 Co3 48.15(16) . . ?
O2 Co4 Co3 129.1(2) . . ?
O5 Co4 Co3 58.02(16) . . ?
N2 Co4 Co3 107.4(2) . . ?
O3 Co4 Co1 125.45(19) . . ?
O2 Co4 Co1 44.87(10) . . ?
O5 Co4 Co1 47.46(11) . . ?
N2 Co4 Co1 124.8(2) . . ?
Co3 Co4 Co1 97.17(17) . . ?
O3 Li4 O2 119.5(2) . . ?
O3 Li4 O5 103.99(19) . . ?
O2 Li4 O5 92.15(17) . . ?
O3 Li4 N2 107.2(3) . . ?
O2 Li4 N2 121.8(3) . . ?
O5 Li4 N2 108.9(2) . . ?
O3 Li4 Li3 48.15(16) . . ?
O2 Li4 Li3 129.1(2) . . ?
O5 Li4 Li3 58.02(16) . . ?
N2 Li4 Li3 107.4(2) . . ?
O3 Li4 C47 131.6(3) . . ?
O2 Li4 C47 102.5(3) . . ?
O5 Li4 C47 96.9(3) . . ?
N2 Li4 C47 24.47(19) . . ?
Li3 Li4 C47 119.8(3) . . ?
O3 Li4 Li1 125.45(19) . . ?
O2 Li4 Li1 44.87(10) . . ?
O5 Li4 Li1 47.46(11) . . ?
N2 Li4 Li1 124.8(2) . . ?
Li3 Li4 Li1 97.17(17) . . ?
C47 Li4 Li1 100.8(2) . . ?
Co1 Br1 Co2 69.67(4) . 9_666 ?
C1 O1 Co1 125.7(2) . . ?
C1 O1 Li1 125.7(2) . . ?
C1 O1 Co2 124.4(3) . . ?
Co1 O1 Co2 109.72(14) . . ?
C1 O1 Li2 124.4(3) . . ?
Li1 O1 Li2 109.72(14) . . ?
C12 O2 Li4 138.0(3) . . ?
C12 O2 Co4 138.0(3) . . ?
C12 O2 Co1 128.6(3) . . ?
Co4 O2 Co1 92.33(14) . . ?
C12 O2 Li1 128.6(3) . . ?
Li4 O2 Li1 92.33(14) . . ?
C23 O3 Co3 127.0(4) . . ?
C23 O3 Li3 127.0(4) . . ?
C23 O3 Co4 124.7(3) . . ?
Co3 O3 Co4 80.2(2) . . ?
C23 O3 Li4 124.7(3) . . ?
Li3 O3 Li4 80.2(2) . . ?
C34 O4 Co3 139.2(4) . . ?
C34 O4 Li3 139.2(4) . . ?
C34 O4 Co2 127.7(4) . 9_666 ?
Co3 O4 Co2 93.04(19) . 9_666 ?
Co4 O5 Co1 85.79(13) . . ?
Li4 O5 Li1 85.79(13) . . ?
Co4 O5 Co2 129.13(19) . 9_666 ?
Co1 O5 Co2 85.95(15) . 9_666 ?
Li4 O5 Li3 68.95(18) . . ?
Li1 O5 Li3 133.8(2) . . ?
Co4 O5 Co3 68.95(18) . . ?
Co1 O5 Co3 133.8(2) . . ?
Co2 O5 Co3 81.8(2) 9_666 . ?
O1 C1 C6 120.2(4) . . ?
O1 C1 C2 120.4(4) . . ?
C6 C1 C2 119.3(4) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C44 116.9(4) . 9_666 ?
C1 C2 C44 124.0(4) . 9_666 ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 116.7(4) . . ?
C3 C4 C7 121.7(4) . . ?
C5 C4 C7 121.5(4) . . ?
C6 C5 C4 123.0(4) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C11 117.3(4) . . ?
C1 C6 C11 123.5(4) . . ?
C10 C7 C8 110.9(6) . . ?
C8X C7 C9X 111.9(12) . . ?
C10 C7 C4 110.1(4) . . ?
C8 C7 C4 113.7(5) . . ?
C8X C7 C4 108.9(8) . . ?
C9X C7 C4 115.4(7) . . ?
C8X C7 C10X 106.4(14) . . ?
C9X C7 C10X 109.6(12) . . ?
C4 C7 C10X 103.9(10) . . ?
C10 C7 C9 106.1(5) . . ?
C8 C7 C9 107.5(6) . . ?
C4 C7 C9 108.1(4) . . ?
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 114.3(4) . . ?
C13 C11 H11A 108.7 . . ?
C6 C11 H11A 108.7 . . ?
C13 C11 H11B 108.7 . . ?
C6 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 C13 121.0(3) . . ?
O2 C12 C17 119.8(3) . . ?
C13 C12 C17 119.2(3) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 C11 122.2(4) . . ?
C14 C13 C11 118.6(3) . . ?
C13 C14 C15 122.9(3) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 115.5(3) . . ?
C16 C15 C18 121.2(3) . . ?
C14 C15 C18 123.3(3) . . ?
C17 C16 C15 123.9(3) . . ?
C17 C16 H16 118.1 . . ?
C15 C16 H16 118.1 . . ?
C16 C17 C12 119.3(3) . . ?
C16 C17 C22 121.0(3) . . ?
C12 C17 C22 119.6(3) . . ?
C15 C18 C21 112.9(4) . . ?
C15 C18 C19 111.8(4) . . ?
C21 C18 C19 108.0(4) . . ?
C15 C18 C20 108.3(4) . . ?
C21 C18 C20 109.6(5) . . ?
C19 C18 C20 106.0(5) . . ?
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 . . ?
C17 C22 C24 113.0(4) . . ?
C17 C22 H22A 109.0 . . ?
C24 C22 H22A 109.0 . . ?
C17 C22 H22B 109.0 . . ?
C24 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O3 C23 C28 121.2(4) . . ?
O3 C23 C24 120.0(4) . . ?
C28 C23 C24 118.8(4) . . ?
C25 C24 C23 118.9(4) . . ?
C25 C24 C22 118.9(4) . . ?
C23 C24 C22 122.1(4) . . ?
C24 C25 C26 123.5(4) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 115.6(4) . . ?
C27 C26 C29 124.4(4) . . ?
C25 C26 C29 119.9(4) . . ?
C26 C27 C28 123.7(4) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C23 119.4(4) . . ?
C27 C28 C33 118.3(4) . . ?
C23 C28 C33 122.2(4) . . ?
C32 C29 C26 111.8(5) . . ?
C32 C29 C31 106.5(5) . . ?
C26 C29 C31 110.1(5) . . ?
C32 C29 C30 110.1(6) . . ?
C26 C29 C30 109.7(4) . . ?
C31 C29 C30 108.5(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 114.7(4) . . ?
C35 C33 H33A 108.6 . . ?
C28 C33 H33A 108.6 . . ?
C35 C33 H33B 108.6 . . ?
C28 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
O4 C34 C39 121.8(4) . . ?
O4 C34 C35 118.8(5) . . ?
C39 C34 C35 119.4(4) . . ?
C36 C35 C34 118.1(5) . . ?
C36 C35 C33 122.0(4) . . ?
C34 C35 C33 119.8(4) . . ?
C37 C36 C35 123.4(4) . . ?
C37 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C36 C37 C38 117.5(5) . . ?
C36 C37 C40 122.1(5) . . ?
C38 C37 C40 120.4(6) . . ?
C39 C38 C37 121.3(5) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C34 C39 C38 120.3(4) . . ?
C34 C39 C44 122.0(4) . . ?
C38 C39 C44 117.6(5) . . ?
C41X C40 C43X 116.2(15) . . ?
C42 C40 C37 117.8(8) . . ?
C41X C40 C37 113.7(9) . . ?
C43X C40 C37 103.8(12) . . ?
C42 C40 C41 113.5(10) . . ?
C37 C40 C41 107.8(6) . . ?
C41X C40 C42X 112.7(11) . . ?
C43X C40 C42X 104.1(14) . . ?
C37 C40 C42X 105.0(7) . . ?
C42 C40 C43 109.6(11) . . ?
C37 C40 C43 104.6(6) . . ?
C41 C40 C43 101.9(10) . . ?
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 111.2(4) . 9_666 ?
C39 C44 H44A 109.4 . . ?
C2 C44 H44A 109.4 9_666 . ?
C39 C44 H44B 109.4 . . ?
C2 C44 H44B 109.4 9_666 . ?
H44A C44 H44B 108.0 . . ?
C45X N1 Li3 91.2(12) . . ?
C45 N1 Co3 142.8(11) . . ?
N1 C45 C46 161.4(13) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C45X C46X 170(2) . . ?
N1 C45X Li3 60.8(11) . . ?
C46X C45X Li3 109.2(14) . . ?
C45X C46X H46D 109.5 . . ?
C45X C46X H46E 109.5 . . ?
H46D C46X H46E 109.5 . . ?
C45X C46X H46F 109.5 . . ?
H46D C46X H46F 109.5 . . ?
H46E C46X H46F 109.5 . . ?
C47 N2 Co4 98.1(8) . . ?
C47 N2 Li4 98.1(8) . . ?
N2 C47 C48 147.2(12) . . ?
N2 C47 Li4 57.4(7) . . ?
C48 C47 Li4 148.8(12) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 C49 C50 178.9(11) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N4 C51 C52 177.2(15) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C53 C54 158(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

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
O3 Li4 O2 C12 56.1(5) . . . . ?
O5 Li4 O2 C12 163.6(4) . . . . ?
N2 Li4 O2 C12 -82.6(5) . . . . ?
Li3 Li4 O2 C12 114.3(4) . . . . ?
C47 Li4 O2 C12 -98.9(5) . . . . ?
Li1 Li4 O2 C12 168.2(5) . . . . ?
O3 Li4 O2 Li1 -112.1(2) . . . . ?
O5 Li4 O2 Li1 -4.68(17) . . . . ?
N2 Li4 O2 Li1 109.2(3) . . . . ?
Li3 Li4 O2 Li1 -54.0(2) . . . . ?
C47 Li4 O2 Li1 92.8(3) . . . . ?
O3 Co4 O2 C12 56.1(5) . . . . ?
O5 Co4 O2 C12 163.6(4) . . . . ?
N2 Co4 O2 C12 -82.6(5) . . . . ?
Co3 Co4 O2 C12 114.3(4) . . . . ?
Co1 Co4 O2 C12 168.2(5) . . . . ?
O3 Co4 O2 Co1 -112.1(2) . . . . ?
O5 Co4 O2 Co1 -4.68(17) . . . . ?
N2 Co4 O2 Co1 109.2(3) . . . . ?
Co3 Co4 O2 Co1 -54.0(2) . . . . ?
O4 Co3 O3 C23 12.3(5) . . . . ?
N1 Co3 O3 C23 -138.2(4) . . . . ?
O5 Co3 O3 C23 110.4(4) . . . . ?
Co4 Co3 O3 C23 126.3(4) . . . . ?
Co2 Co3 O3 C23 62.3(4) 9_666 . . . ?
O4 Co3 O3 Co4 -114.0(3) . . . . ?
N1 Co3 O3 Co4 95.5(4) . . . . ?
O5 Co3 O3 Co4 -16.0(3) . . . . ?
Co2 Co3 O3 Co4 -64.0(3) 9_666 . . . ?
O4 Li3 O3 C23 12.3(5) . . . . ?
N1 Li3 O3 C23 -138.2(4) . . . . ?
O5 Li3 O3 C23 110.4(4) . . . . ?
Li4 Li3 O3 C23 126.3(4) . . . . ?
C45X Li3 O3 C23 -129.9(6) . . . . ?
O4 Li3 O3 Li4 -114.0(3) . . . . ?
N1 Li3 O3 Li4 95.5(4) . . . . ?
O5 Li3 O3 Li4 -16.0(3) . . . . ?
C45X Li3 O3 Li4 103.8(5) . . . . ?
O2 Co4 O3 C23 -10.8(5) . . . . ?
O5 Co4 O3 C23 -111.5(4) . . . . ?
N2 Co4 O3 C23 133.3(4) . . . . ?
Co3 Co4 O3 C23 -128.6(5) . . . . ?
Co1 Co4 O3 C23 -64.2(4) . . . . ?
O2 Co4 O3 Co3 117.8(3) . . . . ?
O5 Co4 O3 Co3 17.1(3) . . . . ?
N2 Co4 O3 Co3 -98.2(3) . . . . ?
Co1 Co4 O3 Co3 64.4(3) . . . . ?
O2 Li4 O3 C23 -10.8(5) . . . . ?
O5 Li4 O3 C23 -111.5(4) . . . . ?
N2 Li4 O3 C23 133.3(4) . . . . ?
Li3 Li4 O3 C23 -128.6(5) . . . . ?
C47 Li4 O3 C23 135.8(5) . . . . ?
Li1 Li4 O3 C23 -64.2(4) . . . . ?
O2 Li4 O3 Li3 117.8(3) . . . . ?
O5 Li4 O3 Li3 17.1(3) . . . . ?
N2 Li4 O3 Li3 -98.2(3) . . . . ?
C47 Li4 O3 Li3 -95.6(4) . . . . ?
Li1 Li4 O3 Li3 64.4(3) . . . . ?
O3 Co3 O4 C34 -71.3(5) . . . . ?
N1 Co3 O4 C34 81.1(6) . . . . ?
O5 Co3 O4 C34 -176.0(4) . . . . ?
Co4 Co3 O4 C34 -129.2(4) . . . . ?
Co2 Co3 O4 C34 175.5(5) 9_666 . . . ?
O3 Co3 O4 Co2 113.2(3) . . . 9_666 ?
N1 Co3 O4 Co2 -94.4(4) . . . 9_666 ?
O5 Co3 O4 Co2 8.52(19) . . . 9_666 ?
Co4 Co3 O4 Co2 55.3(3) . . . 9_666 ?
O3 Li3 O4 C34 -71.3(5) . . . . ?
N1 Li3 O4 C34 81.1(6) . . . . ?
O5 Li3 O4 C34 -176.0(4) . . . . ?
Li4 Li3 O4 C34 -129.2(4) . . . . ?
C45X Li3 O4 C34 52.3(8) . . . . ?
Co1 O1 C1 C6 -30.6(7) . . . . ?
Li1 O1 C1 C6 -30.6(7) . . . . ?
Co2 O1 C1 C6 154.0(3) . . . . ?
Li2 O1 C1 C6 154.0(3) . . . . ?
Co1 O1 C1 C2 151.0(4) . . . . ?
Li1 O1 C1 C2 151.0(4) . . . . ?
Co2 O1 C1 C2 -24.4(7) . . . . ?
Li2 O1 C1 C2 -24.4(7) . . . . ?
O1 C1 C2 C3 179.1(4) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
O1 C1 C2 C44 -2.3(7) . . . 9_666 ?
C6 C1 C2 C44 179.3(4) . . . 9_666 ?
C1 C2 C3 C4 -2.9(7) . . . . ?
C44 C2 C3 C4 178.4(4) 9_666 . . . ?
C2 C3 C4 C5 3.7(6) . . . . ?
C2 C3 C4 C7 -176.1(4) . . . . ?
C3 C4 C5 C6 -2.3(6) . . . . ?
C7 C4 C5 C6 177.5(4) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C4 C5 C6 C11 -177.7(4) . . . . ?
O1 C1 C6 C5 -177.9(4) . . . . ?
C2 C1 C6 C5 0.5(6) . . . . ?
O1 C1 C6 C11 -0.1(6) . . . . ?
C2 C1 C6 C11 178.4(4) . . . . ?
C3 C4 C7 C10 -113.5(6) . . . . ?
C5 C4 C7 C10 66.7(7) . . . . ?
C3 C4 C7 C8 11.7(8) . . . . ?
C5 C4 C7 C8 -168.1(6) . . . . ?
C3 C4 C7 C8X 53.1(13) . . . . ?
C5 C4 C7 C8X -126.7(13) . . . . ?
C3 C4 C7 C9X 179.9(11) . . . . ?
C5 C4 C7 C9X 0.1(12) . . . . ?
C3 C4 C7 C10X -60.1(11) . . . . ?
C5 C4 C7 C10X 120.2(11) . . . . ?
C3 C4 C7 C9 131.0(5) . . . . ?
C5 C4 C7 C9 -48.8(6) . . . . ?
C5 C6 C11 C13 -73.7(5) . . . . ?
C1 C6 C11 C13 108.5(4) . . . . ?
Li4 O2 C12 C13 171.1(3) . . . . ?
Co4 O2 C12 C13 171.1(3) . . . . ?
Co1 O2 C12 C13 -24.0(6) . . . . ?
Li1 O2 C12 C13 -24.0(6) . . . . ?
Li4 O2 C12 C17 -8.6(7) . . . . ?
Co4 O2 C12 C17 -8.6(7) . . . . ?
Co1 O2 C12 C17 156.3(3) . . . . ?
Li1 O2 C12 C17 156.3(3) . . . . ?
O2 C12 C13 C14 178.7(4) . . . . ?
C17 C12 C13 C14 -1.7(6) . . . . ?
O2 C12 C13 C11 -2.4(6) . . . . ?
C17 C12 C13 C11 177.2(4) . . . . ?
C6 C11 C13 C12 -76.1(5) . . . . ?
C6 C11 C13 C14 102.8(5) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C11 C13 C14 C15 -178.6(4) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C13 C14 C15 C18 179.2(4) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C18 C15 C16 C17 -179.5(4) . . . . ?
C15 C16 C17 C12 0.1(6) . . . . ?
C15 C16 C17 C22 -178.4(4) . . . . ?
O2 C12 C17 C16 -178.9(4) . . . . ?
C13 C12 C17 C16 1.5(6) . . . . ?
O2 C12 C17 C22 -0.3(6) . . . . ?
C13 C12 C17 C22 -180.0(4) . . . . ?
C16 C15 C18 C21 -165.1(4) . . . . ?
C14 C15 C18 C21 17.0(6) . . . . ?
C16 C15 C18 C19 -43.0(6) . . . . ?
C14 C15 C18 C19 139.1(5) . . . . ?
C16 C15 C18 C20 73.4(5) . . . . ?
C14 C15 C18 C20 -104.5(5) . . . . ?
C16 C17 C22 C24 93.0(4) . . . . ?
C12 C17 C22 C24 -85.5(5) . . . . ?
Co3 O3 C23 C28 39.8(6) . . . . ?
Li3 O3 C23 C28 39.8(6) . . . . ?
Co4 O3 C23 C28 145.0(4) . . . . ?
Li4 O3 C23 C28 145.0(4) . . . . ?
Co3 O3 C23 C24 -142.7(4) . . . . ?
Li3 O3 C23 C24 -142.7(4) . . . . ?
Co4 O3 C23 C24 -37.6(6) . . . . ?
Li4 O3 C23 C24 -37.6(6) . . . . ?
O3 C23 C24 C25 179.4(4) . . . . ?
C28 C23 C24 C25 -3.1(7) . . . . ?
O3 C23 C24 C22 -4.3(6) . . . . ?
C28 C23 C24 C22 173.2(4) . . . . ?
C17 C22 C24 C25 -66.9(5) . . . . ?
C17 C22 C24 C23 116.8(4) . . . . ?
C23 C24 C25 C26 1.2(7) . . . . ?
C22 C24 C25 C26 -175.2(5) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C24 C25 C26 C29 177.2(5) . . . . ?
C25 C26 C27 C28 0.5(8) . . . . ?
C29 C26 C27 C28 -176.4(5) . . . . ?
C26 C27 C28 C23 -2.5(8) . . . . ?
C26 C27 C28 C33 175.4(5) . . . . ?
O3 C23 C28 C27 -178.8(4) . . . . ?
C24 C23 C28 C27 3.8(7) . . . . ?
O3 C23 C28 C33 3.4(7) . . . . ?
C24 C23 C28 C33 -174.1(4) . . . . ?
C27 C26 C29 C32 -3.1(9) . . . . ?
C25 C26 C29 C32 -180.0(6) . . . . ?
C27 C26 C29 C31 115.0(6) . . . . ?
C25 C26 C29 C31 -61.8(7) . . . . ?
C27 C26 C29 C30 -125.6(6) . . . . ?
C25 C26 C29 C30 57.5(7) . . . . ?
C27 C28 C33 C35 69.7(5) . . . . ?
C23 C28 C33 C35 -112.5(5) . . . . ?
Co3 O4 C34 C39 -157.9(4) . . . . ?
Li3 O4 C34 C39 -157.9(4) . . . . ?
Co2 O4 C34 C39 16.4(6) 9_666 . . . ?
Co3 O4 C34 C35 22.0(7) . . . . ?
Li3 O4 C34 C35 22.0(7) . . . . ?
Co2 O4 C34 C35 -163.7(3) 9_666 . . . ?
O4 C34 C35 C36 -178.7(4) . . . . ?
C39 C34 C35 C36 1.3(7) . . . . ?
O4 C34 C35 C33 0.7(6) . . . . ?
C39 C34 C35 C33 -179.3(4) . . . . ?
C28 C33 C35 C36 -103.5(5) . . . . ?
C28 C33 C35 C34 77.2(6) . . . . ?
C34 C35 C36 C37 -2.2(7) . . . . ?
C33 C35 C36 C37 178.4(5) . . . . ?
C35 C36 C37 C38 1.6(8) . . . . ?
C35 C36 C37 C40 -177.1(5) . . . . ?
C36 C37 C38 C39 -0.1(8) . . . . ?
C40 C37 C38 C39 178.7(5) . . . . ?
O4 C34 C39 C38 -179.9(5) . . . . ?
C35 C34 C39 C38 0.2(7) . . . . ?
O4 C34 C39 C44 0.9(7) . . . . ?
C35 C34 C39 C44 -179.1(4) . . . . ?
C37 C38 C39 C34 -0.8(8) . . . . ?
C37 C38 C39 C44 178.5(5) . . . . ?
C36 C37 C40 C42 177.3(12) . . . . ?
C38 C37 C40 C42 -1.4(14) . . . . ?
C36 C37 C40 C41X -4.0(12) . . . . ?
C38 C37 C40 C41X 177.3(11) . . . . ?
C36 C37 C40 C43X 123.3(15) . . . . ?
C38 C37 C40 C43X -55.4(16) . . . . ?
C36 C37 C40 C41 -52.6(9) . . . . ?
C38 C37 C40 C41 128.7(8) . . . . ?
C36 C37 C40 C42X -127.8(12) . . . . ?
C38 C37 C40 C42X 53.5(12) . . . . ?
C36 C37 C40 C43 55.3(10) . . . . ?
C38 C37 C40 C43 -123.4(10) . . . . ?
C34 C39 C44 C2 81.8(6) . . . 9_666 ?
C38 C39 C44 C2 -97.4(6) . . . 9_666 ?
Co3 N1 C45 C46 156(3) . . . . ?
Li3 N1 C45X C46X -2(14) . . . . ?
Co4 N2 C47 C48 152(3) . . . . ?
Li4 N2 C47 C48 152(3) . . . . ?

_refine_diff_density_max         1.071
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.095



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLi6
_database_code_depnum_ccdc_archive 'CCDC 2090100'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;


_vrf_PLAT201_CoLi6               
;
RESPONSE:  The small-scale disorder present (t-Butyl groups) 
was modelled using isotropic displacement parameters.     
;

_vrf_PLAT242_CoLi6               
;
RESPONSE:  This atom is the central atoms of a t-Butyl group. The
group rocks about this atom. As expected chemically it has 
a smaller displacement parameter.  
;


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.250 0.361 3005 536 24MeCN
2 0.000 0.750 0.346 3005 537 24MeCN
3 0.200 0.019 0.011 20 0 ' '
4 0.200 0.519 -0.011 20 0 ' '
5 0.231 0.450 0.239 20 0 ' '
6 0.231 0.950 0.761 20 0 ' '
7 0.269 0.050 0.261 20 0 ' '
8 0.269 0.550 0.739 20 0 ' '
9 0.300 -0.019 0.511 20 0 ' '
10 0.500 0.250 -0.050 3005 537 24MeCN
11 0.300 0.481 0.489 20 0 ' '
12 0.500 0.750 1.049 3005 536 '24MeCN '
13 0.700 0.019 0.489 20 0 ' '
14 0.700 0.519 0.511 20 0 ' '
15 0.731 0.450 0.261 20 0 ' '
16 0.731 0.950 0.739 20 0 ' '
17 0.769 0.050 0.239 20 0 ' '
18 0.769 0.550 0.761 20 0 ' '
19 0.800 -0.019 -0.011 20 0 ' '
20 0.800 0.481 0.011 20 0 ' '
_platon_squeeze_details          ?



_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C91.58 H109.38 Br0.21 Co2.81 Li5.19 N1.79 O10, 4(C2 H3 N),Br1.37 Cl2.62, [+12 C2 H3 N]'

_chemical_formula_sum            
'C123.58 H157.38 Br1.58 Cl2.62 Co2.81 Li5.19 N17.79 O10'
_chemical_formula_weight         2472.844

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'
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   41.6832(5)
_cell_length_b                   41.6832(5)
_cell_length_c                   17.4818(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     30374.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4099
_cell_measurement_theta_min      1.224
_cell_measurement_theta_max      20.918

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             8247
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9877
_exptl_absorpt_correction_T_max  1.011
_exptl_absorpt_process_details   
;
CCP4 7.0.018: AIMLESS, version 0.5.27 : 18/05/16
Scaling & analysis of unmerged intensities, absorption 
correction using spherical harmonics

Run via XIA2 0.5.53-gee81713-dials-1.3-patch135dmin, 
DIALS 1.3.4-g9f5e5cd-release, DIALS/i19 0.91-g03fbaed
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'synchrotron, DLS beamline I19'
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            170311
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.1200
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.872
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13402
_reflns_number_gt                6984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'GDA http://www.opengda.org/OpenGDA.html'
_computing_cell_refinement       'XIA2 0.5.53'
_computing_data_reduction        
;
XIA2 0.5.53 Winter, G. (2010) Journal of Applied Crystallography 43
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1820P)²+45.7172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13402
_refine_ls_number_parameters     551
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.0968
_refine_ls_wR_factor_ref         0.3319
_refine_ls_wR_factor_gt          0.2934
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.41595(13) 0.51396(18) 0.4126(3) 0.0769(19) Uani 1 1 d . . . . .
C2 C 0.41022(15) 0.53687(18) 0.3568(3) 0.0809(19) Uani 1 1 d . . . . .
C3 C 0.38022(14) 0.54086(17) 0.3263(3) 0.0737(17) Uani 1 1 d . . . . .
H3 H 0.376926 0.557029 0.288756 0.088 Uiso 1 1 calc R U . . .
C4 C 0.35448(13) 0.52187(16) 0.3487(3) 0.0699(17) Uani 1 1 d . . . . .
C5 C 0.35984(13) 0.49976(15) 0.4053(3) 0.0636(15) Uani 1 1 d . . . . .
H5 H 0.342351 0.487052 0.422453 0.076 Uiso 1 1 calc R U . . .
C6 C 0.38991(13) 0.49508(16) 0.4388(3) 0.0689(17) Uani 1 1 d . . . . .
C7 C 0.32095(14) 0.52589(18) 0.3119(3) 0.0764(18) Uani 1 1 d . . . . .
C8 C 0.2988(2) 0.5417(3) 0.3675(6) 0.180(6) Uani 1 1 d . . . . .
H8A H 0.299461 0.530155 0.416301 0.270 Uiso 1 1 calc R U . . .
H8B H 0.305483 0.563962 0.375362 0.270 Uiso 1 1 calc R U . . .
H8C H 0.276875 0.541251 0.347164 0.270 Uiso 1 1 calc R U . . .
C9 C 0.3074(2) 0.4930(3) 0.2947(7) 0.162(5) Uani 1 1 d . . . . .
H9A H 0.305695 0.480680 0.342331 0.244 Uiso 1 1 calc R U . . .
H9B H 0.286137 0.495203 0.271576 0.244 Uiso 1 1 calc R U . . .
H9C H 0.321710 0.481732 0.259171 0.244 Uiso 1 1 calc R U . . .
C10 C 0.3220(2) 0.5408(4) 0.2372(5) 0.198(7) Uani 1 1 d . . . . .
H10A H 0.337039 0.529102 0.204379 0.297 Uiso 1 1 calc R U . . .
H10B H 0.300584 0.540413 0.214254 0.297 Uiso 1 1 calc R U . . .
H10C H 0.329191 0.563124 0.242452 0.297 Uiso 1 1 calc R U . . .
C11 C 0.39311(13) 0.46856(17) 0.4982(3) 0.0727(17) Uani 1 1 d . . . . .
H11A H 0.416164 0.463932 0.506175 0.087 Uiso 1 1 calc R U . . .
H11B H 0.382948 0.448834 0.478044 0.087 Uiso 1 1 calc R U . . .
C12 C 0.39320(13) 0.49773(15) 0.6264(3) 0.0632(15) Uani 1 1 d . . . . .
C13 C 0.37789(13) 0.47670(15) 0.5756(3) 0.0602(14) Uani 1 1 d . . . . .
C14 C 0.34871(13) 0.46379(14) 0.5945(3) 0.0590(14) Uani 1 1 d . . . . .
H14 H 0.338754 0.449653 0.559097 0.071 Uiso 1 1 calc R U . . .
C15 C 0.33290(12) 0.47030(13) 0.6628(3) 0.0538(13) Uani 1 1 d . . . . .
C16 C 0.34837(13) 0.49204(14) 0.7118(3) 0.0593(14) Uani 1 1 d . . . . .
H16 H 0.338020 0.497616 0.758340 0.071 Uiso 1 1 calc R U . . .
C17 C 0.37761(12) 0.50570(14) 0.6962(3) 0.0584(14) Uani 1 1 d . . . . .
C18 C 0.30038(15) 0.45619(16) 0.6837(3) 0.0725(17) Uani 1 1 d . . . . .
C19 C 0.2910(2) 0.4287(2) 0.6350(4) 0.123(3) Uani 1 1 d . . . . .
H19A H 0.292209 0.434931 0.581041 0.185 Uiso 1 1 calc R U . . .
H19B H 0.305598 0.410650 0.644356 0.185 Uiso 1 1 calc R U . . .
H19C H 0.269002 0.422188 0.647335 0.185 Uiso 1 1 calc R U . . .
C20 C 0.27467(18) 0.4831(2) 0.6723(5) 0.119(3) Uani 1 1 d . . . . .
H20A H 0.280206 0.501667 0.703848 0.178 Uiso 1 1 calc R U . . .
H20B H 0.274135 0.489420 0.618303 0.178 Uiso 1 1 calc R U . . .
H20C H 0.253548 0.474913 0.687397 0.178 Uiso 1 1 calc R U . . .
C21 C 0.2988(2) 0.4473(2) 0.7679(4) 0.117(3) Uani 1 1 d . . . . .
H21A H 0.305073 0.465835 0.798950 0.176 Uiso 1 1 calc R U . . .
H21B H 0.276830 0.440947 0.780965 0.176 Uiso 1 1 calc R U . . .
H21C H 0.313427 0.429408 0.777985 0.176 Uiso 1 1 calc R U . . .
C22 C 0.39344(13) 0.52771(15) 0.7527(3) 0.0670(15) Uani 1 1 d . . . . .
H22A H 0.376645 0.538442 0.783549 0.080 Uiso 1 1 calc R U . . .
H22B H 0.405293 0.544539 0.724475 0.080 Uiso 1 1 calc R U . . .
C23 C 0.44987(15) 0.51685(18) 0.8061(3) 0.0783(19) Uani 1 1 d . . . . .
C24 C 0.41665(13) 0.51050(16) 0.8066(3) 0.0700(17) Uani 1 1 d . . . . .
C25 C 0.40423(14) 0.48923(17) 0.8586(3) 0.0753(17) Uani 1 1 d . . . . .
H25 H 0.381808 0.485186 0.857849 0.090 Uiso 1 1 calc R U . . .
C26 C 0.42307(15) 0.47324(18) 0.9126(3) 0.0828(19) Uani 1 1 d . . . . .
C27 C 0.45516(14) 0.48075(18) 0.9127(3) 0.0800(19) Uani 1 1 d . . . . .
H27 H 0.468549 0.470619 0.949389 0.096 Uiso 1 1 calc R U . . .
C28 C 0.46911(14) 0.50226(18) 0.8622(3) 0.0764(18) Uani 1 1 d . . . . .
C29 C 0.40738(17) 0.4507(2) 0.9708(4) 0.097(2) Uani 1 1 d . . . . .
C30 C 0.3838(2) 0.4701(2) 1.0212(4) 0.112(3) Uani 1 1 d . . . . .
H30A H 0.367786 0.480589 0.988634 0.169 Uiso 1 1 calc R U . . .
H30B H 0.372948 0.455565 1.056961 0.169 Uiso 1 1 calc R U . . .
H30C H 0.395648 0.486393 1.050076 0.169 Uiso 1 1 calc R U . . .
C31 C 0.4309(2) 0.4355(2) 1.0256(4) 0.117(3) Uani 1 1 d . . . . .
H31A H 0.419404 0.421481 1.061122 0.176 Uiso 1 1 calc R U . . .
H31B H 0.446661 0.422910 0.996743 0.176 Uiso 1 1 calc R U . . .
H31C H 0.442050 0.452357 1.054444 0.176 Uiso 1 1 calc R U . . .
C32 C 0.38800(19) 0.4243(2) 0.9310(4) 0.103(2) Uani 1 1 d . . . . .
H32A H 0.372679 0.434016 0.895381 0.154 Uiso 1 1 calc R U . . .
H32B H 0.402597 0.410155 0.902746 0.154 Uiso 1 1 calc R U . . .
H32C H 0.376343 0.411744 0.969432 0.154 Uiso 1 1 calc R U . . .
C33 C 0.50421(14) 0.51037(19) 0.8710(3) 0.085(2) Uani 1 1 d . . . . .
H33A H 0.508128 0.517167 0.924445 0.102 Uiso 1 1 calc R U . . .
H33B H 0.509251 0.528820 0.837424 0.102 Uiso 1 1 calc R U . . .
C34 C 0.53363(15) 0.4751(2) 0.7750(3) 0.082(2) Uani 1 1 d . . . . .
C35 C 0.52688(14) 0.48313(19) 0.8519(3) 0.0793(19) Uani 1 1 d . . . . .
C36 C 0.54163(15) 0.4641(2) 0.9092(3) 0.083(2) Uani 1 1 d . . . . .
H36 H 0.537619 0.469195 0.961262 0.100 Uiso 1 1 calc R U . . .
C37 C 0.56103(17) 0.4392(2) 0.8932(3) 0.086(2) Uani 1 1 d . . . . .
C38 C 0.56730(15) 0.43209(19) 0.8171(3) 0.086(2) Uani 1 1 d . . . . .
H38 H 0.581015 0.414580 0.805195 0.104 Uiso 1 1 calc R U . . .
C39 C 0.55413(15) 0.44977(19) 0.7583(3) 0.0795(19) Uani 1 1 d . . . . .
C40 C 0.5763(2) 0.4182(2) 0.9593(4) 0.115(3) Uani 1 1 d . . . . .
C41A C 0.5924(4) 0.4404(4) 1.0170(10) 0.129(5) Uiso 0.6 1 d . . P A 1
H41A H 0.577867 0.458096 1.029723 0.194 Uiso 0.6 1 calc R U P A 1
H41B H 0.597584 0.428351 1.063482 0.194 Uiso 0.6 1 calc R U P A 1
H41C H 0.612215 0.449128 0.994860 0.194 Uiso 0.6 1 calc R U P A 1
C42A C 0.5449(5) 0.4038(5) 1.0077(12) 0.162(7) Uiso 0.6 1 d . . P A 1
H42A H 0.531442 0.421622 1.025037 0.242 Uiso 0.6 1 calc R U P A 1
H42B H 0.532378 0.389689 0.974268 0.242 Uiso 0.6 1 calc R U P A 1
H42C H 0.552551 0.391616 1.052021 0.242 Uiso 0.6 1 calc R U P A 1
C43A C 0.5953(4) 0.3909(4) 0.9352(10) 0.139(6) Uiso 0.6 1 d . . P A 1
H43A H 0.583010 0.378141 0.898327 0.208 Uiso 0.6 1 calc R U P A 1
H43B H 0.615156 0.398431 0.911158 0.208 Uiso 0.6 1 calc R U P A 1
H43C H 0.600525 0.377654 0.979780 0.208 Uiso 0.6 1 calc R U P A 1
C41B C 0.5680(7) 0.3821(7) 0.9476(18) 0.156(10) Uiso 0.4 1 d . . P A 2
H41D H 0.572058 0.376048 0.894291 0.233 Uiso 0.4 1 calc R U P A 2
H41E H 0.581453 0.368955 0.981424 0.233 Uiso 0.4 1 calc R U P A 2
H41F H 0.545373 0.378462 0.959855 0.233 Uiso 0.4 1 calc R U P A 2
C42B C 0.6164(6) 0.4190(6) 0.9450(15) 0.135(8) Uiso 0.4 1 d . . P A 2
H42D H 0.621121 0.412088 0.892625 0.203 Uiso 0.4 1 calc R U P A 2
H42E H 0.624325 0.440926 0.952572 0.203 Uiso 0.4 1 calc R U P A 2
H42F H 0.626858 0.404567 0.981346 0.203 Uiso 0.4 1 calc R U P A 2
C43B C 0.5712(6) 0.4281(5) 1.0329(13) 0.113(6) Uiso 0.4 1 d . . P A 2
H43D H 0.576720 0.450907 1.037553 0.169 Uiso 0.4 1 calc R U P A 2
H43E H 0.548575 0.425045 1.046144 0.169 Uiso 0.4 1 calc R U P A 2
H43F H 0.584655 0.415537 1.067714 0.169 Uiso 0.4 1 calc R U P A 2
C44 C 0.56283(16) 0.4413(2) 0.6753(3) 0.092(2) Uani 1 1 d . . . B 2
H44A H 0.543500 0.443536 0.642802 0.110 Uiso 1 1 calc R U . B 2
H44B H 0.569912 0.418689 0.672906 0.110 Uiso 1 1 calc R U . B 2
C51 C 0.3471(3) 0.5753(3) 0.6151(6) 0.162(5) Uani 1 1 d D . . . .
C52 C 0.3510(3) 0.5580(2) 0.5490(5) 0.136(4) Uani 1 1 d D . . . .
H52A H 0.334506 0.541208 0.546299 0.203 Uiso 1 1 calc R U . . .
H52B H 0.372275 0.548015 0.548858 0.203 Uiso 1 1 calc R U . . .
H52C H 0.348920 0.572245 0.504798 0.203 Uiso 1 1 calc R U . . .
C53 C 0.3904(3) 0.4399(3) 0.2264(7) 0.154(4) Uiso 1 1 d D . . . .
C54 C 0.4031(2) 0.4695(2) 0.2328(6) 0.133(3) Uiso 1 1 d D . . . .
H54A H 0.423414 0.468302 0.260892 0.199 Uiso 1 1 calc R U . . .
H54B H 0.388125 0.483424 0.260576 0.199 Uiso 1 1 calc R U . . .
H54C H 0.406974 0.478384 0.181736 0.199 Uiso 1 1 calc R U . . .
Br3 Br 0.4753(3) 0.4124(3) 0.2724(7) 0.135(3) Uiso 0.104(2) 1 d . U P C 1
N3 N 0.4653(2) 0.4265(2) 0.3103(7) 0.135(3) Uiso 0.896(2) 1 d D U P C 2
C55 C 0.4492(3) 0.4150(3) 0.3569(9) 0.167(5) Uiso 0.896(2) 1 d D . P C 2
C56 C 0.4288(4) 0.3922(4) 0.3934(11) 0.241(8) Uiso 0.896(2) 1 d D . P C 2
H56A H 0.428876 0.372168 0.364110 0.362 Uiso 0.896(2) 1 calc R U P C 2
H56B H 0.406940 0.400722 0.395881 0.362 Uiso 0.896(2) 1 calc R U P C 2
H56C H 0.436686 0.388090 0.445302 0.362 Uiso 0.896(2) 1 calc R U P C 2
O1 O 0.44546(9) 0.50900(15) 0.4424(2) 0.1022(18) Uani 1 1 d . . . . .
O2 O 0.42207(9) 0.51047(12) 0.6109(2) 0.0808(13) Uani 1 1 d . . . . .
O3 O 0.46300(10) 0.53736(13) 0.7551(2) 0.0921(15) Uani 1 1 d . . . . .
O4 O 0.52006(9) 0.49344(13) 0.7194(2) 0.0880(14) Uani 1 1 d . . . . .
O5 O 0.51224(9) 0.47595(13) 0.4066(2) 0.0901(14) Uani 1 1 d . . . . .
Co1 Co 0.48482(3) 0.51643(4) 0.38727(7) 0.0817(7) Uani 0.596(4) 1 d . . P C .
Li1 Li 0.48482(3) 0.51643(4) 0.38727(7) 0.0817(7) Uani 0.404(4) 1 d . . P C .
Co2 Co 0.45462(4) 0.49406(6) 0.54410(9) 0.0770(9) Uani 0.392(4) 1 d . . P . .
Li2 Li 0.45462(4) 0.49406(6) 0.54410(9) 0.0770(9) Uani 0.608(4) 1 d . . P . .
Co3 Co 0.44956(5) 0.54099(7) 0.65109(12) 0.0784(12) Uani 0.311(4) 1 d . . P . .
Li3 Li 0.44956(5) 0.54099(7) 0.65109(12) 0.0784(12) Uani 0.689(4) 1 d . . P . .
Co4 Co 0.49843(11) 0.46571(14) 0.2902(3) 0.0829(19) Uani 0.104(2) 1 d . . P . .
Li4 Li 0.49843(11) 0.46571(14) 0.2902(3) 0.0829(19) Uani 0.896(2) 1 d . . P . .
Br1 Br 0.52067(2) 0.56008(3) 0.43369(5) 0.0892(5) Uani 0.630(6) 1 d . . P . .
Cl1 Cl 0.52067(2) 0.56008(3) 0.43369(5) 0.0892(5) Uani 0.370(6) 1 d . . P . .
Br2 Br 0.44311(8) 0.59391(8) 0.6094(3) 0.210(3) Uani 0.058(10) 1 d . . P . .
Cl2 Cl 0.44311(8) 0.59391(8) 0.6094(3) 0.210(3) Uani 0.942(10) 1 d . . P . .
N1 N 0.3451(3) 0.5908(3) 0.6708(7) 0.196(4) Uiso 1 1 d D . . . .
N2 N 0.3827(3) 0.4128(3) 0.2142(9) 0.236(6) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.352(7) . ?
C1 C2 1.386(9) . ?
C1 C6 1.416(9) . ?
C2 C3 1.370(8) . ?
C2 C44 1.550(9) 9_666 ?
C3 C4 1.390(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(8) . ?
C4 C7 1.548(8) . ?
C5 C6 1.397(7) . ?
C5 H5 0.9500 . ?
C6 C11 1.524(9) . ?
C7 C10 1.447(10) . ?
C7 C8 1.493(10) . ?
C7 C9 1.513(12) . ?
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 C13 1.531(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.343(6) . ?
C12 C13 1.402(8) . ?
C12 C17 1.421(7) . ?
C13 C14 1.371(7) . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(7) . ?
C15 C18 1.522(8) . ?
C16 C17 1.373(7) . ?
C16 H16 0.9500 . ?
C17 C22 1.502(7) . ?
C18 C19 1.482(9) . ?
C18 C21 1.518(8) . ?
C18 C20 1.563(10) . ?
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 1.529(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O3 1.351(7) . ?
C23 C28 1.407(9) . ?
C23 C24 1.410(8) . ?
C24 C25 1.371(8) . ?
C25 C26 1.398(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.374(8) . ?
C26 C29 1.530(9) . ?
C27 C28 1.385(9) . ?
C27 H27 0.9500 . ?
C28 C33 1.509(8) . ?
C29 C31 1.511(10) . ?
C29 C32 1.534(10) . ?
C29 C30 1.549(11) . ?
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 1.514(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O4 1.359(7) . ?
C34 C39 1.390(10) . ?
C34 C35 1.414(8) . ?
C35 C36 1.417(9) . ?
C36 C37 1.345(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(9) . ?
C37 C40 1.583(10) . ?
C38 C39 1.379(9) . ?
C38 H38 0.9500 . ?
C39 C44 1.536(8) . ?
C40 C43B 1.37(2) . ?
C40 C43A 1.449(18) . ?
C40 C41A 1.524(18) . ?
C40 C41B 1.56(3) . ?
C40 C42A 1.67(2) . ?
C40 C42B 1.69(3) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C51 N1 1.171(11) . ?
C51 C52 1.373(11) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N2 1.195(12) . ?
C53 C54 1.348(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Br3 Co4 2.442(13) . ?
N3 C55 1.160(12) . ?
N3 Co4 2.167(11) . ?
C55 C56 1.425(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O1 Co2 1.922(4) . ?
O1 Co1 1.928(4) . ?
O2 Co3 1.851(5) . ?
O2 Co2 1.916(4) . ?
O3 Co4 1.797(7) 9_666 ?
O3 Co3 1.908(4) . ?
O4 Co4 1.877(8) 9_666 ?
O4 Co1 1.921(4) 9_666 ?
O5 Co3 2.013(5) 9_666 ?
O5 Co2 2.053(5) 9_666 ?
O5 Co1 2.066(5) . ?
O5 Co4 2.156(6) . ?
Co1 Cl1 2.4907(18) . ?
Co1 Co4 2.769(6) . ?
Co1 Co2 2.829(2) 9_666 ?
Co2 Br1 2.511(3) 9_666 ?
Co2 Co3 2.715(3) . ?
Co3 Cl2 2.339(4) . ?
Co3 Co4 2.414(5) 9_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 122.2(6) . . ?
O1 C1 C6 119.2(6) . . ?
C2 C1 C6 118.5(5) . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 C44 116.7(6) . 9_666 ?
C1 C2 C44 122.3(6) . 9_666 ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 117.4(5) . . ?
C5 C4 C7 121.4(6) . . ?
C3 C4 C7 121.2(5) . . ?
C4 C5 C6 122.9(6) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.4(6) . . ?
C5 C6 C11 117.8(5) . . ?
C1 C6 C11 123.8(5) . . ?
C10 C7 C8 114.6(9) . . ?
C10 C7 C9 102.9(8) . . ?
C8 C7 C9 107.3(8) . . ?
C10 C7 C4 113.2(6) . . ?
C8 C7 C4 109.6(5) . . ?
C9 C7 C4 108.7(6) . . ?
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 . . ?
C6 C11 C13 113.9(5) . . ?
C6 C11 H11A 108.8 . . ?
C13 C11 H11A 108.8 . . ?
C6 C11 H11B 108.8 . . ?
C13 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O2 C12 C13 121.8(5) . . ?
O2 C12 C17 119.4(5) . . ?
C13 C12 C17 118.8(5) . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 C11 119.6(5) . . ?
C12 C13 C11 120.6(5) . . ?
C13 C14 C15 123.5(5) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C14 C15 C16 115.6(5) . . ?
C14 C15 C18 123.5(5) . . ?
C16 C15 C18 120.8(4) . . ?
C17 C16 C15 123.7(5) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C16 C17 C12 118.7(5) . . ?
C16 C17 C22 120.8(5) . . ?
C12 C17 C22 120.5(5) . . ?
C19 C18 C21 110.9(6) . . ?
C19 C18 C15 113.3(5) . . ?
C21 C18 C15 111.5(5) . . ?
C19 C18 C20 107.5(6) . . ?
C21 C18 C20 105.6(6) . . ?
C15 C18 C20 107.6(5) . . ?
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 . . ?
C17 C22 C24 113.4(5) . . ?
C17 C22 H22A 108.9 . . ?
C24 C22 H22A 108.9 . . ?
C17 C22 H22B 108.9 . . ?
C24 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
O3 C23 C28 120.2(5) . . ?
O3 C23 C24 121.4(6) . . ?
C28 C23 C24 118.3(6) . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 C22 118.2(5) . . ?
C23 C24 C22 121.9(5) . . ?
C24 C25 C26 123.0(6) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 116.0(6) . . ?
C27 C26 C29 123.8(6) . . ?
C25 C26 C29 120.1(6) . . ?
C26 C27 C28 123.8(6) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C23 119.0(6) . . ?
C27 C28 C33 119.2(5) . . ?
C23 C28 C33 121.8(6) . . ?
C31 C29 C26 113.6(6) . . ?
C31 C29 C32 109.2(7) . . ?
C26 C29 C32 111.4(6) . . ?
C31 C29 C30 105.7(6) . . ?
C26 C29 C30 109.3(7) . . ?
C32 C29 C30 107.4(6) . . ?
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 . . ?
C28 C33 C35 114.5(6) . . ?
C28 C33 H33A 108.6 . . ?
C35 C33 H33A 108.6 . . ?
C28 C33 H33B 108.6 . . ?
C35 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
O4 C34 C39 122.2(6) . . ?
O4 C34 C35 117.7(7) . . ?
C39 C34 C35 120.2(6) . . ?
C34 C35 C36 116.9(7) . . ?
C34 C35 C33 120.7(6) . . ?
C36 C35 C33 122.3(5) . . ?
C37 C36 C35 123.1(6) . . ?
C37 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C36 C37 C38 118.5(6) . . ?
C36 C37 C40 121.2(6) . . ?
C38 C37 C40 120.4(7) . . ?
C39 C38 C37 121.7(7) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C34 119.6(6) . . ?
C38 C39 C44 119.2(7) . . ?
C34 C39 C44 121.2(6) . . ?
C43A C40 C41A 115.4(11) . . ?
C43B C40 C41B 112.3(16) . . ?
C43B C40 C37 117.2(12) . . ?
C43A C40 C37 116.2(9) . . ?
C41A C40 C37 109.0(9) . . ?
C41B C40 C37 110.4(13) . . ?
C43A C40 C42A 106.9(11) . . ?
C41A C40 C42A 103.2(11) . . ?
C37 C40 C42A 104.6(9) . . ?
C43B C40 C42B 106.8(15) . . ?
C41B C40 C42B 102.6(15) . . ?
C37 C40 C42B 106.2(11) . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C40 C42A H42A 109.5 . . ?
C40 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C40 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40 C43A H43A 109.5 . . ?
C40 C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C40 C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C40 C42B H42D 109.5 . . ?
C40 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C40 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C40 C43B H43D 109.5 . . ?
C40 C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C40 C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C39 C44 C2 112.3(6) . 9_666 ?
C39 C44 H44A 109.2 . . ?
C2 C44 H44A 109.2 9_666 . ?
C39 C44 H44B 109.2 . . ?
C2 C44 H44B 109.2 9_666 . ?
H44A C44 H44B 107.9 . . ?
N1 C51 C52 176.9(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N2 C53 C54 171.0(15) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 N3 Co4 142.6(12) . . ?
N3 C55 C56 159.3(17) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C1 O1 Co2 125.9(3) . . ?
C1 O1 Co1 123.9(3) . . ?
Co2 O1 Co1 110.2(2) . . ?
C12 O2 Co3 138.6(4) . . ?
C12 O2 Co2 128.1(4) . . ?
Co3 O2 Co2 92.19(19) . . ?
C23 O3 Co4 127.5(5) . 9_666 ?
C23 O3 Co3 124.0(4) . . ?
Co4 O3 Co3 81.3(2) 9_666 . ?
C34 O4 Co4 138.2(5) . 9_666 ?
C34 O4 Co1 128.2(5) . 9_666 ?
Co4 O4 Co1 93.6(2) 9_666 9_666 ?
Co3 O5 Co2 83.78(17) 9_666 9_666 ?
Co3 O5 Co1 130.0(2) 9_666 . ?
Co2 O5 Co1 86.8(2) 9_666 . ?
Co3 O5 Co4 70.7(2) 9_666 . ?
Co2 O5 Co4 134.1(3) 9_666 . ?
Co1 O5 Co4 81.9(2) . . ?
O4 Co1 O1 111.17(18) 9_666 . ?
O4 Co1 O5 92.4(2) 9_666 . ?
O1 Co1 O5 104.9(2) . . ?
O4 Co1 Cl1 122.44(15) 9_666 . ?
O1 Co1 Cl1 117.71(17) . . ?
O5 Co1 Cl1 102.21(13) . . ?
O4 Co1 Co4 42.56(19) 9_666 . ?
O1 Co1 Co4 111.0(2) . . ?
O5 Co1 Co4 50.44(16) . . ?
Cl1 Co1 Co4 129.37(11) . . ?
O4 Co1 Co2 118.24(14) 9_666 9_666 ?
O1 Co1 Co2 121.49(14) . 9_666 ?
O5 Co1 Co2 46.42(13) . 9_666 ?
Cl1 Co1 Co2 55.90(6) . 9_666 ?
Co4 Co1 Co2 87.64(12) . 9_666 ?
O2 Co2 O1 107.9(2) . . ?
O2 Co2 O5 90.19(19) . 9_666 ?
O1 Co2 O5 109.0(2) . 9_666 ?
O2 Co2 Br1 121.12(16) . 9_666 ?
O1 Co2 Br1 121.05(19) . 9_666 ?
O5 Co2 Br1 101.90(15) 9_666 9_666 ?
O2 Co2 Co3 42.95(14) . . ?
O1 Co2 Co3 112.9(2) . . ?
O5 Co2 Co3 47.48(14) 9_666 . ?
Br1 Co2 Co3 124.95(8) 9_666 . ?
O2 Co2 Co1 115.37(13) . 9_666 ?
O1 Co2 Co1 128.30(14) . 9_666 ?
O5 Co2 Co1 46.80(14) 9_666 9_666 ?
Br1 Co2 Co1 55.21(6) 9_666 9_666 ?
Co3 Co2 Co1 83.60(7) . 9_666 ?
O2 Co3 O3 119.3(2) . . ?
O2 Co3 O5 93.3(2) . 9_666 ?
O3 Co3 O5 102.6(2) . 9_666 ?
O2 Co3 Cl2 117.3(2) . . ?
O3 Co3 Cl2 113.9(2) . . ?
O5 Co3 Cl2 105.41(19) 9_666 . ?
O2 Co3 Co4 129.6(2) . 9_666 ?
O3 Co3 Co4 47.37(18) . 9_666 ?
O5 Co3 Co4 57.45(18) 9_666 9_666 ?
Cl2 Co3 Co4 110.16(19) . 9_666 ?
O2 Co3 Co2 44.86(14) . . ?
O3 Co3 Co2 125.2(2) . . ?
O5 Co3 Co2 48.74(15) 9_666 . ?
Cl2 Co3 Co2 118.29(15) . . ?
Co4 Co3 Co2 98.03(16) 9_666 . ?
O3 Co4 O4 113.1(3) 9_666 9_666 ?
O3 Co4 O5 101.0(3) 9_666 . ?
O4 Co4 O5 90.8(3) 9_666 . ?
O3 Co4 N3 126.0(5) 9_666 . ?
O4 Co4 N3 115.9(4) 9_666 . ?
O5 Co4 N3 99.6(4) . . ?
O3 Co4 Co3 51.37(18) 9_666 9_666 ?
O4 Co4 Co3 120.8(3) 9_666 9_666 ?
O5 Co4 Co3 51.88(16) . 9_666 ?
O3 Co4 Br3 103.4(4) 9_666 . ?
O4 Co4 Br3 130.7(4) 9_666 . ?
O5 Co4 Br3 114.0(4) . . ?
Co3 Co4 Br3 107.7(4) 9_666 . ?
O3 Co4 Co1 120.5(3) 9_666 . ?
O4 Co4 Co1 43.80(17) 9_666 . ?
O5 Co4 Co1 47.61(18) . . ?
N3 Co4 Co1 110.2(4) . . ?
Co3 Co4 Co1 90.69(17) 9_666 . ?
Br3 Co4 Co1 133.8(4) . . ?
Co1 Cl1 Co2 68.89(6) . 9_666 ?

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 C1 C2 C3 178.4(6) . . . . ?
C6 C1 C2 C3 -1.3(9) . . . . ?
O1 C1 C2 C44 -0.4(10) . . . 9_666 ?
C6 C1 C2 C44 180.0(6) . . . 9_666 ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C44 C2 C3 C4 177.7(6) 9_666 . . . ?
C2 C3 C4 C5 2.8(9) . . . . ?
C2 C3 C4 C7 -178.0(6) . . . . ?
C3 C4 C5 C6 -2.0(8) . . . . ?
C7 C4 C5 C6 178.8(5) . . . . ?
C4 C5 C6 C1 -0.3(8) . . . . ?
C4 C5 C6 C11 -176.9(5) . . . . ?
O1 C1 C6 C5 -177.7(5) . . . . ?
C2 C1 C6 C5 2.0(8) . . . . ?
O1 C1 C6 C11 -1.3(9) . . . . ?
C2 C1 C6 C11 178.4(6) . . . . ?
C5 C4 C7 C10 -158.6(9) . . . . ?
C3 C4 C7 C10 22.3(11) . . . . ?
C5 C4 C7 C8 72.1(10) . . . . ?
C3 C4 C7 C8 -107.0(8) . . . . ?
C5 C4 C7 C9 -44.9(9) . . . . ?
C3 C4 C7 C9 135.9(7) . . . . ?
C5 C6 C11 C13 -74.1(7) . . . . ?
C1 C6 C11 C13 109.5(6) . . . . ?
O2 C12 C13 C14 178.7(5) . . . . ?
C17 C12 C13 C14 -1.3(8) . . . . ?
O2 C12 C13 C11 -2.6(8) . . . . ?
C17 C12 C13 C11 177.4(5) . . . . ?
C6 C11 C13 C14 102.5(7) . . . . ?
C6 C11 C13 C12 -76.2(7) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C11 C13 C14 C15 -178.9(5) . . . . ?
C13 C14 C15 C16 1.7(8) . . . . ?
C13 C14 C15 C18 179.5(5) . . . . ?
C14 C15 C16 C17 -1.9(8) . . . . ?
C18 C15 C16 C17 -179.8(5) . . . . ?
C15 C16 C17 C12 0.5(8) . . . . ?
C15 C16 C17 C22 -177.4(5) . . . . ?
O2 C12 C17 C16 -178.9(5) . . . . ?
C13 C12 C17 C16 1.1(8) . . . . ?
O2 C12 C17 C22 -1.0(8) . . . . ?
C13 C12 C17 C22 179.0(5) . . . . ?
C14 C15 C18 C19 15.1(9) . . . . ?
C16 C15 C18 C19 -167.2(6) . . . . ?
C14 C15 C18 C21 141.0(6) . . . . ?
C16 C15 C18 C21 -41.3(8) . . . . ?
C14 C15 C18 C20 -103.6(7) . . . . ?
C16 C15 C18 C20 74.1(7) . . . . ?
C16 C17 C22 C24 93.0(6) . . . . ?
C12 C17 C22 C24 -84.8(7) . . . . ?
O3 C23 C24 C25 179.2(6) . . . . ?
C28 C23 C24 C25 -3.4(9) . . . . ?
O3 C23 C24 C22 -3.3(9) . . . . ?
C28 C23 C24 C22 174.1(6) . . . . ?
C17 C22 C24 C25 -67.3(7) . . . . ?
C17 C22 C24 C23 115.2(6) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C22 C24 C25 C26 -177.2(6) . . . . ?
C24 C25 C26 C27 2.0(10) . . . . ?
C24 C25 C26 C29 177.8(6) . . . . ?
C25 C26 C27 C28 -1.3(10) . . . . ?
C29 C26 C27 C28 -176.9(7) . . . . ?
C26 C27 C28 C23 -1.7(10) . . . . ?
C26 C27 C28 C33 175.9(6) . . . . ?
O3 C23 C28 C27 -178.5(6) . . . . ?
C24 C23 C28 C27 4.0(9) . . . . ?
O3 C23 C28 C33 3.9(10) . . . . ?
C24 C23 C28 C33 -173.5(6) . . . . ?
C27 C26 C29 C31 -4.0(11) . . . . ?
C25 C26 C29 C31 -179.5(7) . . . . ?
C27 C26 C29 C32 -127.8(8) . . . . ?
C25 C26 C29 C32 56.7(9) . . . . ?
C27 C26 C29 C30 113.7(8) . . . . ?
C25 C26 C29 C30 -61.7(8) . . . . ?
C27 C28 C33 C35 69.0(7) . . . . ?
C23 C28 C33 C35 -113.5(7) . . . . ?
O4 C34 C35 C36 -179.0(5) . . . . ?
C39 C34 C35 C36 -0.6(9) . . . . ?
O4 C34 C35 C33 2.5(9) . . . . ?
C39 C34 C35 C33 -179.1(6) . . . . ?
C28 C33 C35 C34 77.6(7) . . . . ?
C28 C33 C35 C36 -100.9(7) . . . . ?
C34 C35 C36 C37 -0.6(10) . . . . ?
C33 C35 C36 C37 177.9(6) . . . . ?
C35 C36 C37 C38 1.0(10) . . . . ?
C35 C36 C37 C40 -178.7(7) . . . . ?
C36 C37 C38 C39 -0.1(10) . . . . ?
C40 C37 C38 C39 179.5(7) . . . . ?
C37 C38 C39 C34 -1.0(10) . . . . ?
C37 C38 C39 C44 178.1(6) . . . . ?
O4 C34 C39 C38 179.7(6) . . . . ?
C35 C34 C39 C38 1.4(9) . . . . ?
O4 C34 C39 C44 0.6(9) . . . . ?
C35 C34 C39 C44 -177.7(6) . . . . ?
C36 C37 C40 C43B -5.4(16) . . . . ?
C38 C37 C40 C43B 175.0(13) . . . . ?
C36 C37 C40 C43A 176.4(10) . . . . ?
C38 C37 C40 C43A -3.2(14) . . . . ?
C36 C37 C40 C41A -51.0(12) . . . . ?
C38 C37 C40 C41A 129.3(10) . . . . ?
C36 C37 C40 C41B 124.9(15) . . . . ?
C38 C37 C40 C41B -54.8(15) . . . . ?
C36 C37 C40 C42A 58.8(11) . . . . ?
C38 C37 C40 C42A -120.8(10) . . . . ?
C36 C37 C40 C42B -124.5(11) . . . . ?
C38 C37 C40 C42B 55.8(13) . . . . ?
C38 C39 C44 C2 -97.8(8) . . . 9_666 ?
C34 C39 C44 C2 81.3(8) . . . 9_666 ?
Co4 N3 C55 C56 -170(4) . . . . ?
C2 C1 O1 Co2 150.4(5) . . . . ?
C6 C1 O1 Co2 -29.9(9) . . . . ?
C2 C1 O1 Co1 -29.2(9) . . . . ?
C6 C1 O1 Co1 150.5(5) . . . . ?
C13 C12 O2 Co3 172.2(4) . . . . ?
C17 C12 O2 Co3 -7.7(9) . . . . ?
C13 C12 O2 Co2 -23.9(8) . . . . ?
C17 C12 O2 Co2 156.2(4) . . . . ?
C28 C23 O3 Co4 38.2(8) . . . 9_666 ?
C24 C23 O3 Co4 -144.5(5) . . . 9_666 ?
C28 C23 O3 Co3 144.8(5) . . . . ?
C24 C23 O3 Co3 -37.8(8) . . . . ?
C39 C34 O4 Co4 -158.8(5) . . . 9_666 ?
C35 C34 O4 Co4 19.6(9) . . . 9_666 ?
C39 C34 O4 Co1 18.6(8) . . . 9_666 ?
C35 C34 O4 Co1 -163.1(4) . . . 9_666 ?
C12 O2 Co3 O3 55.4(7) . . . . ?
Co2 O2 Co3 O3 -112.0(2) . . . . ?
C12 O2 Co3 O5 161.8(6) . . . 9_666 ?
Co2 O2 Co3 O5 -5.5(2) . . . 9_666 ?
C12 O2 Co3 Cl2 -88.9(6) . . . . ?
Co2 O2 Co3 Cl2 103.7(2) . . . . ?
C12 O2 Co3 Co4 112.5(6) . . . 9_666 ?
Co2 O2 Co3 Co4 -54.9(3) . . . 9_666 ?
C12 O2 Co3 Co2 167.4(7) . . . . ?

_refine_diff_density_max         0.720
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.073


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_CoLi4
_database_code_depnum_ccdc_archive 'CCDC 2090098'
loop_
_audit_author_name
_audit_author_address
'Timothy Prior'
;University of Hull
United Kingdom
;
_audit_update_record             
;
2021-06-15 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6094(7)
_cell_length_b                   17.1327(12)
_cell_length_c                   20.9110(15)
_cell_angle_alpha                107.144(4)
_cell_angle_beta                 93.425(3)
_cell_angle_gamma                104.202(4)
_cell_volume                     3485.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    49159
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             1340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.873
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_reflns_number            56328
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15899
_reflns_number_gt                10729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_cell_refinement       
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_data_reduction        
; 
Rigaku CrystalClear-SM Expert 3.1 b27 
;
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2547P)²+4.7800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15899
_refine_ls_number_parameters     917
_refine_ls_number_restraints     1110
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.1138
_refine_ls_wR_factor_ref         0.3820
_refine_ls_wR_factor_gt          0.3494
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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_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_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) . . . . ?

_refine_diff_density_max         1.914
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.149


