# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_CBD051
_database_code_depnum_ccdc_archive 'CCDC 1044021'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_date             2014-12-02T12:14:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C80 H108 Bi Li N4 O6'
_chemical_formula_weight         1437.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8047(2)
_cell_length_b                   24.8364(3)
_cell_length_c                   25.4195(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.9220(10)
_cell_angle_gamma                90
_cell_volume                     7381.52(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13389
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      25.03
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.078044
_diffrn_orient_matrix_ub_12      0.005589
_diffrn_orient_matrix_ub_13      -0.010144
_diffrn_orient_matrix_ub_21      -0.027608
_diffrn_orient_matrix_ub_22      -0.013431
_diffrn_orient_matrix_ub_23      -0.036612
_diffrn_orient_matrix_ub_31      -0.021495
_diffrn_orient_matrix_ub_32      0.037544
_diffrn_orient_matrix_ub_33      -0.011587
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_number            25761
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.152
_diffrn_reflns_theta_max         25.044
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             13058
_reflns_number_gt                10066
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0382P)²+7.6611P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13058
_refine_ls_number_parameters     926
_refine_ls_number_restraints     210
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.6698(12) 0.3575(6) 0.7309(6) 0.0570(13) Uani 0.3128(11) d A 1
C1A C 0.663(4) 0.3607(11) 0.6750(7) 0.063(3) Uani 0.3128(11) d A 1
H1A1 H 0.7228 0.3848 0.6649 0.076 Uiso 0.3128(11) calc A 1
H1A2 H 0.5871 0.375 0.6594 0.076 Uiso 0.3128(11) calc A 1
C2A C 0.679(3) 0.3044(9) 0.6552(7) 0.111(9) Uani 0.3128(11) d A 1
H2A1 H 0.6051 0.2846 0.6499 0.134 Uiso 0.3128(11) calc A 1
H2A2 H 0.711 0.305 0.6212 0.134 Uiso 0.3128(11) calc A 1
C3A C 0.760(2) 0.2795(9) 0.6978(8) 0.108(8) Uani 0.3128(11) d A 1
H3A1 H 0.8388 0.2815 0.6893 0.129 Uiso 0.3128(11) calc A 1
H3A2 H 0.7397 0.2413 0.7027 0.129 Uiso 0.3128(11) calc A 1
C4A C 0.7480(13) 0.3118(8) 0.7476(6) 0.0554(17) Uani 0.3128(11) d A 1
H4A1 H 0.716 0.289 0.7739 0.067 Uiso 0.3128(11) calc A 1
H4A2 H 0.8237 0.3253 0.7638 0.067 Uiso 0.3128(11) calc A 1
O1B O 0.6290(4) 0.3686(3) 0.7233(2) 0.0570(13) Uani 0.6872(11) d A 2
C1B C 0.6471(16) 0.3533(5) 0.6713(4) 0.063(3) Uani 0.6872(11) d A 2
H1B1 H 0.6754 0.3846 0.6528 0.076 Uiso 0.6872(11) calc A 2
H1B2 H 0.5738 0.3415 0.6508 0.076 Uiso 0.6872(11) calc A 2
C2B C 0.7326(8) 0.3082(4) 0.6736(4) 0.077(2) Uani 0.6872(11) d A 2
H2B1 H 0.6961 0.2753 0.657 0.092 Uiso 0.6872(11) calc A 2
H2B2 H 0.7969 0.3184 0.6545 0.092 Uiso 0.6872(11) calc A 2
C3B C 0.7730(7) 0.2986(4) 0.7286(4) 0.073(2) Uani 0.6872(11) d A 2
H3B1 H 0.8568 0.293 0.7345 0.088 Uiso 0.6872(11) calc A 2
H3B2 H 0.7348 0.267 0.742 0.088 Uiso 0.6872(11) calc A 2
C4B C 0.7384(5) 0.3530(3) 0.7562(3) 0.0554(17) Uani 0.6872(11) d A 2
H4B1 H 0.7272 0.3466 0.7936 0.067 Uiso 0.6872(11) calc A 2
H4B2 H 0.7975 0.3811 0.7552 0.067 Uiso 0.6872(11) calc A 2
Bi1 Bi 0.27780(4) 0.33036(2) 0.78977(2) 0.01869(11) Uani 0.6872(11) d A 2
Li1 Li 0.4872(7) 0.3565(4) 0.7457(3) 0.0293(17) Uani 0.6872(11) d A 2
O1C O -0.1675(10) 0.2235(4) 0.8747(6) 0.107(4) Uani 0.6872(11) d A 3
C1C C -0.0793(11) 0.2632(6) 0.8807(7) 0.081(3) Uani 0.6872(11) d A 3
H1C1 H -0.0375 0.2622 0.9172 0.097 Uiso 0.6872(11) calc A 3
H1C2 H -0.1127 0.2995 0.8741 0.097 Uiso 0.6872(11) calc A 3
C2C C 0.0012(8) 0.2507(4) 0.8408(4) 0.058(3) Uani 0.6872(11) d A 3
H2C1 H -0.0001 0.2803 0.8147 0.069 Uiso 0.6872(11) calc A 3
H2C2 H 0.0803 0.2467 0.8592 0.069 Uiso 0.6872(11) calc A 3
C3C C -0.0362(8) 0.2011(4) 0.8141(5) 0.065(3) Uani 0.6872(11) d A 3
H3C1 H 0.0289 0.1762 0.8129 0.078 Uiso 0.6872(11) calc A 3
H3C2 H -0.0734 0.2081 0.7774 0.078 Uiso 0.6872(11) calc A 3
C4C C -0.1209(9) 0.1782(4) 0.8479(4) 0.068(3) Uani 0.6872(11) d A 3
H4C1 H -0.183 0.1589 0.8254 0.081 Uiso 0.6872(11) calc A 3
H4C2 H -0.0822 0.1526 0.8743 0.081 Uiso 0.6872(11) calc A 3
O1D O -0.0217(18) 0.2631(8) 0.8500(11) 0.113(8) Uani 0.3128(11) d A 4
C1D C -0.113(3) 0.2660(12) 0.8818(17) 0.081(3) Uani 0.3128(11) d A 4
H1D1 H -0.1656 0.2958 0.8696 0.097 Uiso 0.3128(11) calc A 4
H1D2 H -0.0818 0.2722 0.9195 0.097 Uiso 0.3128(11) calc A 4
C2D C -0.174(3) 0.2127(12) 0.8755(14) 0.070(5) Uani 0.3128(11) d A 4
H2D1 H -0.1577 0.1913 0.9085 0.084 Uiso 0.3128(11) calc A 4
H2D2 H -0.2581 0.2186 0.8682 0.084 Uiso 0.3128(11) calc A 4
C3D C -0.135(2) 0.1842(10) 0.8313(11) 0.070(5) Uani 0.3128(11) d A 4
H3D1 H -0.1839 0.1922 0.7974 0.084 Uiso 0.3128(11) calc A 4
H3D2 H -0.1331 0.1448 0.8373 0.084 Uiso 0.3128(11) calc A 4
C4D C -0.0134(18) 0.2071(11) 0.8316(11) 0.071(7) Uani 0.3128(11) d A 4
H4D1 H 0.0429 0.1865 0.8562 0.085 Uiso 0.3128(11) calc A 4
H4D2 H 0.0095 0.206 0.7956 0.085 Uiso 0.3128(11) calc A 4
Bi2 Bi 0.34370(8) 0.33208(2) 0.78117(2) 0.0159(2) Uani 0.3128(11) d A 4
Li2 Li 0.1210(15) 0.2965(8) 0.8146(7) 0.0293(17) Uani 0.3128(11) d A 4
C1 C 0.2979(3) 0.38741(13) 0.66506(12) 0.0196(7) Uani 1 d . .
C2 C 0.2464(3) 0.43324(13) 0.63721(12) 0.0211(7) Uani 1 d . .
C3 C 0.1727(3) 0.42496(14) 0.59066(13) 0.0245(8) Uani 1 d . .
H3 H 0.1361 0.4555 0.5735 0.029 Uiso 1 calc . .
C4 C 0.1484(3) 0.37401(14) 0.56694(12) 0.0235(8) Uani 1 d . .
C5 C 0.2078(3) 0.33105(13) 0.59106(12) 0.0221(7) Uani 1 d . .
H5 H 0.1978 0.2966 0.5749 0.026 Uiso 1 calc . .
C6 C 0.2830(3) 0.33633(13) 0.63877(12) 0.0195(7) Uani 1 d . .
C7 C 0.3431(3) 0.28897(13) 0.65938(12) 0.0214(7) Uani 1 d . .
H7 H 0.3286 0.2569 0.6392 0.026 Uiso 1 calc . .
C8 C 0.4686(3) 0.23576(13) 0.71697(13) 0.0237(8) Uani 1 d . .
C9 C 0.4878(3) 0.19546(14) 0.68140(14) 0.0300(8) Uani 1 d . .
H9 H 0.4653 0.2008 0.6444 0.036 Uiso 1 calc . .
C10 C 0.5391(3) 0.14785(15) 0.69922(15) 0.0334(9) Uani 1 d . .
H10 H 0.5528 0.1207 0.6746 0.04 Uiso 1 calc . .
C11 C 0.5708(3) 0.13964(15) 0.75334(15) 0.0366(9) Uani 1 d . .
H11 H 0.6026 0.1061 0.7658 0.044 Uiso 1 calc . .
C12 C 0.5561(3) 0.18024(14) 0.78903(14) 0.0295(8) Uani 1 d . .
H12 H 0.5788 0.1745 0.8259 0.035 Uiso 1 calc . .
C13 C 0.5086(3) 0.22916(13) 0.77143(13) 0.0208(7) Uani 1 d . .
C14 C 0.5599(3) 0.27975(14) 0.84936(13) 0.0253(8) Uani 1 d . .
H14 H 0.5994 0.2483 0.863 0.03 Uiso 1 calc . .
C15 C 0.5763(3) 0.32701(13) 0.88152(12) 0.0218(7) Uani 1 d . .
C16 C 0.6462(3) 0.32175(14) 0.93129(13) 0.0263(8) Uani 1 d . .
H16 H 0.6687 0.2868 0.9438 0.032 Uiso 1 calc . .
C17 C 0.6823(3) 0.36537(14) 0.96171(13) 0.0245(8) Uani 1 d . .
C18 C 0.6525(3) 0.41636(14) 0.93937(13) 0.0248(8) Uani 1 d . .
H18 H 0.6814 0.4472 0.9589 0.03 Uiso 1 calc . .
C19 C 0.5847(3) 0.42498(13) 0.89142(13) 0.0217(7) Uani 1 d . .
C20 C 0.5382(3) 0.37865(13) 0.86209(12) 0.0210(7) Uani 1 d . .
C21 C 0.0512(3) 0.40526(14) 0.77507(14) 0.0269(8) Uani 1 d . .
C22 C -0.0006(3) 0.45253(14) 0.79338(13) 0.0247(8) Uani 1 d . .
C23 C -0.0686(3) 0.48344(14) 0.75676(14) 0.0272(8) Uani 1 d . .
H23 H -0.101 0.5153 0.7691 0.033 Uiso 1 calc . .
C24 C -0.0935(3) 0.47124(14) 0.70221(14) 0.0269(8) Uani 1 d . .
C25 C -0.0491(3) 0.42429(14) 0.68585(14) 0.0269(8) Uani 1 d . .
H25 H -0.0657 0.4143 0.6495 0.032 Uiso 1 calc . .
C26 C 0.0203(3) 0.39019(14) 0.72085(13) 0.0243(8) Uani 1 d . .
C27 C 0.0479(3) 0.33904(13) 0.70015(13) 0.0244(8) Uani 1 d . .
H27 H 0.0197 0.3324 0.6639 0.029 Uiso 1 calc . .
C28 C 0.1213(3) 0.25015(14) 0.70166(13) 0.0241(8) Uani 1 d . .
C29 C 0.1966(3) 0.21447(13) 0.73143(12) 0.0206(7) Uani 1 d . .
C30 C 0.2229(3) 0.16545(14) 0.70973(13) 0.0270(8) Uani 1 d . .
H30 H 0.2756 0.1417 0.7296 0.032 Uiso 1 calc . .
C31 C 0.1729(3) 0.15098(15) 0.65928(14) 0.0311(9) Uani 1 d . .
H31 H 0.1927 0.1178 0.6443 0.037 Uiso 1 calc . .
C32 C 0.0943(3) 0.18477(15) 0.63080(14) 0.0326(9) Uani 1 d . .
H32 H 0.0581 0.1742 0.5967 0.039 Uiso 1 calc . .
C33 C 0.2826(3) 0.19942(14) 0.81961(13) 0.0228(7) Uani 1 d . .
H33 H 0.2776 0.1623 0.8108 0.027 Uiso 1 calc . .
C34 C 0.3301(3) 0.21267(14) 0.87326(12) 0.0223(7) Uani 1 d . .
C35 C 0.3900(3) 0.17131(14) 0.90333(13) 0.0262(8) Uani 1 d . .
H35 H 0.3986 0.1374 0.887 0.031 Uiso 1 calc . .
C36 C 0.4363(3) 0.17851(13) 0.95568(13) 0.0249(8) Uani 1 d . .
C37 C 0.4108(3) 0.22774(14) 0.97858(13) 0.0268(8) Uani 1 d . .
H37 H 0.4384 0.2328 1.0152 0.032 Uiso 1 calc . .
C38 C 0.3489(3) 0.26972(13) 0.95237(13) 0.0235(8) Uani 1 d . .
C39 C 0.3142(3) 0.26377(14) 0.89630(13) 0.0229(8) Uani 1 d . .
C40 C 0.3138(3) 0.32015(14) 0.98143(13) 0.0259(8) Uani 1 d . .
C41 C 0.2773(3) 0.49003(13) 0.65874(13) 0.0237(8) Uani 1 d . .
C42 C 0.4072(3) 0.49738(14) 0.66310(15) 0.0314(9) Uani 1 d . .
H42A H 0.4316 0.4915 0.6283 0.047 Uiso 1 calc . .
H42B H 0.4453 0.4714 0.6886 0.047 Uiso 1 calc . .
H42C H 0.4276 0.534 0.6752 0.047 Uiso 1 calc . .
C43 C 0.2216(3) 0.53388(14) 0.62115(15) 0.0345(9) Uani 1 d . .
H43A H 0.2464 0.5694 0.6351 0.052 Uiso 1 calc . .
H43B H 0.1382 0.5312 0.6185 0.052 Uiso 1 calc . .
H43C H 0.2448 0.5291 0.5859 0.052 Uiso 1 calc . .
C44 C 0.2367(3) 0.49871(14) 0.71299(14) 0.0306(8) Uani 1 d . .
H44A H 0.2548 0.5356 0.7252 0.046 Uiso 1 calc . .
H44B H 0.2756 0.4731 0.7387 0.046 Uiso 1 calc . .
H44C H 0.1539 0.493 0.7097 0.046 Uiso 1 calc . .
C45 C 0.0651(3) 0.36708(15) 0.51548(13) 0.0285(8) Uani 1 d . .
C46 C -0.0206(4) 0.3230(2) 0.52224(18) 0.0614(14) Uani 1 d . .
H46A H 0.0202 0.2892 0.5316 0.092 Uiso 1 calc . .
H46B H -0.0722 0.3183 0.4889 0.092 Uiso 1 calc . .
H46C H -0.0651 0.333 0.5506 0.092 Uiso 1 calc . .
C47 C -0.0008(5) 0.4180(2) 0.49824(19) 0.0746(17) Uani 1 d . .
H47A H -0.0443 0.4296 0.5264 0.112 Uiso 1 calc . .
H47B H -0.0536 0.4108 0.4657 0.112 Uiso 1 calc . .
H47C H 0.0528 0.4464 0.4914 0.112 Uiso 1 calc . .
C49 C 0.5108(3) 0.13597(15) 0.98751(13) 0.0302(9) Uani 1 d . .
C50 C 0.3570(3) 0.31774(15) 1.04098(13) 0.0343(9) Uani 1 d . .
H50A H 0.3262 0.2856 1.0563 0.051 Uiso 1 calc . .
H50B H 0.3316 0.3499 1.0584 0.051 Uiso 1 calc . .
H50C H 0.4407 0.3162 1.0464 0.051 Uiso 1 calc . .
C51 C 0.1828(3) 0.32405(15) 0.97465(15) 0.0352(9) Uani 1 d . .
H51A H 0.153 0.326 0.9368 0.053 Uiso 1 calc . .
H51B H 0.1602 0.3564 0.9926 0.053 Uiso 1 calc . .
H51C H 0.1515 0.2922 0.9902 0.053 Uiso 1 calc . .
C52 C 0.3631(3) 0.37208(14) 0.96040(13) 0.0290(8) Uani 1 d . .
H52A H 0.4468 0.37 0.9654 0.044 Uiso 1 calc . .
H52B H 0.3391 0.4031 0.9799 0.044 Uiso 1 calc . .
H52C H 0.3348 0.3762 0.9225 0.044 Uiso 1 calc . .
C53 C 0.0176(3) 0.46729(14) 0.85280(14) 0.0288(8) Uani 1 d . .
C54 C 0.1453(3) 0.47666(16) 0.87237(16) 0.0419(10) Uani 1 d . .
H54A H 0.1552 0.4866 0.91 0.063 Uiso 1 calc . .
H54B H 0.1739 0.5058 0.8518 0.063 Uiso 1 calc . .
H54C H 0.1882 0.4436 0.8677 0.063 Uiso 1 calc . .
C55 C -0.0280(4) 0.42129(17) 0.88462(15) 0.0444(11) Uani 1 d . .
H55A H -0.0124 0.4295 0.9226 0.067 Uiso 1 calc . .
H55B H 0.0101 0.3876 0.8774 0.067 Uiso 1 calc . .
H55C H -0.1106 0.4176 0.8741 0.067 Uiso 1 calc . .
C56 C 0.5569(3) 0.48184(13) 0.86949(13) 0.0249(8) Uani 1 d . .
C57 C 0.6180(3) 0.52553(14) 0.90591(15) 0.0353(9) Uani 1 d . .
H57A H 0.5897 0.5247 0.9404 0.053 Uiso 1 calc . .
H57B H 0.6028 0.561 0.8895 0.053 Uiso 1 calc . .
H57C H 0.7006 0.5187 0.9111 0.053 Uiso 1 calc . .
C58 C 0.4279(3) 0.49204(14) 0.86545(15) 0.0328(9) Uani 1 d . .
H58A H 0.3869 0.4663 0.8405 0.049 Uiso 1 calc . .
H58B H 0.4108 0.5288 0.8528 0.049 Uiso 1 calc . .
H58C H 0.4035 0.4875 0.9005 0.049 Uiso 1 calc . .
C59 C 0.5965(3) 0.48810(15) 0.81484(14) 0.0324(9) Uani 1 d . .
H59A H 0.6785 0.4804 0.8177 0.049 Uiso 1 calc . .
H59B H 0.582 0.525 0.8021 0.049 Uiso 1 calc . .
H59C H 0.5542 0.4629 0.7898 0.049 Uiso 1 calc . .
C60 C -0.1679(3) 0.51057(15) 0.66569(15) 0.0328(9) Uani 1 d . .
C61 C -0.1094(3) 0.56621(16) 0.66729(17) 0.0435(11) Uani 1 d . .
H61A H -0.0347 0.5628 0.655 0.065 Uiso 1 calc . .
H61B H -0.0992 0.58 0.7038 0.065 Uiso 1 calc . .
H61C H -0.1573 0.5912 0.6441 0.065 Uiso 1 calc . .
C62 C -0.1855(4) 0.49113(18) 0.60799(15) 0.0488(11) Uani 1 d . .
H62A H -0.1112 0.4875 0.5953 0.073 Uiso 1 calc . .
H62B H -0.2325 0.5173 0.5858 0.073 Uiso 1 calc . .
H62C H -0.2243 0.4561 0.6059 0.073 Uiso 1 calc . .
C63 C -0.2849(3) 0.51698(17) 0.68543(18) 0.0463(11) Uani 1 d . .
H63A H -0.3303 0.5441 0.6638 0.069 Uiso 1 calc . .
H63B H -0.2734 0.5285 0.7227 0.069 Uiso 1 calc . .
H63C H -0.3254 0.4824 0.6824 0.069 Uiso 1 calc . .
C64 C 0.1318(4) 0.3502(2) 0.47022(16) 0.0566(13) Uani 1 d . .
H64A H 0.185 0.379 0.4637 0.085 Uiso 1 calc . .
H64B H 0.0781 0.3438 0.4379 0.085 Uiso 1 calc . .
H64C H 0.1748 0.3172 0.4802 0.085 Uiso 1 calc . .
C65 C 0.7525(3) 0.36159(15) 1.01726(14) 0.0316(9) Uani 1 d . .
C66 C 0.8691(3) 0.38863(18) 1.01695(16) 0.0464(11) Uani 1 d . .
H66A H 0.9129 0.3688 0.9932 0.07 Uiso 1 calc . .
H66B H 0.9111 0.3886 1.053 0.07 Uiso 1 calc . .
H66C H 0.8578 0.4258 1.0045 0.07 Uiso 1 calc . .
C67 C 0.7709(4) 0.30366(17) 1.03562(16) 0.0561(13) Uani 1 d . .
H67A H 0.6966 0.2862 1.0361 0.084 Uiso 1 calc . .
H67B H 0.814 0.3031 1.0714 0.084 Uiso 1 calc . .
H67C H 0.8139 0.2844 1.0112 0.084 Uiso 1 calc . .
C68 C 0.6883(4) 0.39120(19) 1.05795(15) 0.0501(12) Uani 1 d . .
H68A H 0.6764 0.4289 1.0473 0.075 Uiso 1 calc . .
H68B H 0.7338 0.3895 1.0932 0.075 Uiso 1 calc . .
H68C H 0.6141 0.3739 1.0591 0.075 Uiso 1 calc . .
C69 C 0.6296(5) 0.1562(2) 0.9998(3) 0.119(3) Uani 1 d . .
H69A H 0.6293 0.1909 1.0182 0.179 Uiso 1 calc . .
H69B H 0.6624 0.161 0.9667 0.179 Uiso 1 calc . .
H69C H 0.6757 0.1303 1.0226 0.179 Uiso 1 calc . .
C70 C 0.5153(6) 0.0837(2) 0.9573(2) 0.102(2) Uani 1 d . .
H70A H 0.5616 0.0574 0.9796 0.153 Uiso 1 calc . .
H70B H 0.5495 0.0902 0.9249 0.153 Uiso 1 calc . .
H70C H 0.4376 0.0696 0.9479 0.153 Uiso 1 calc . .
C71 C 0.4647(6) 0.1223(3) 1.0379(2) 0.101(2) Uani 1 d . .
H71A H 0.5112 0.0937 1.0566 0.151 Uiso 1 calc . .
H71B H 0.3854 0.11 1.0295 0.151 Uiso 1 calc . .
H71C H 0.4673 0.1543 1.0606 0.151 Uiso 1 calc . .
C72 C -0.0458(3) 0.51884(16) 0.86431(16) 0.0396(10) Uani 1 d . .
H72A H -0.1278 0.5143 0.8526 0.059 Uiso 1 calc . .
H72B H -0.017 0.549 0.8452 0.059 Uiso 1 calc . .
H72C H -0.033 0.5262 0.9025 0.059 Uiso 1 calc . .
C73 C 0.0678(3) 0.23384(15) 0.65151(13) 0.0313(9) Uani 1 d . .
H73 H 0.0131 0.2567 0.6317 0.038 Uiso 1 calc . .
N1 N 0.1067(3) 0.30095(12) 0.72511(11) 0.0319(7) Uani 1 d . .
N2 N 0.2460(2) 0.23296(11) 0.78223(10) 0.0214(6) Uani 1 d . .
N3 N 0.4145(2) 0.28550(11) 0.70232(11) 0.0300(7) Uani 1 d . .
N4 N 0.4977(2) 0.27510(11) 0.80392(11) 0.0231(6) Uani 1 d . .
O1 O 0.35643(19) 0.39192(9) 0.71220(8) 0.0255(5) Uani 1 d . .
O2 O 0.46647(19) 0.38405(9) 0.81809(8) 0.0233(5) Uani 1 d . .
O3 O 0.1235(2) 0.37688(10) 0.80785(9) 0.0376(7) Uani 1 d . .
O4 O 0.2646(2) 0.30420(9) 0.86865(8) 0.0273(5) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
O1A C1A 1.416(14) . ?
O1A C4A 1.489(15) . ?
C1A C2A 1.507(17) . ?
C1A H1A1 0.99 . ?
C1A H1A2 0.99 . ?
C2A C3A 1.478(16) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C3A C4A 1.519(15) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
O1B C1B 1.420(9) . ?
O1B C4B 1.491(7) . ?
O1B Li1 1.865(10) . ?
C1B C2B 1.503(12) . ?
C1B H1B1 0.99 . ?
C1B H1B2 0.99 . ?
C2B C3B 1.432(11) . ?
C2B H2B1 0.99 . ?
C2B H2B2 0.99 . ?
C3B C4B 1.601(10) . ?
C3B H3B1 0.99 . ?
C3B H3B2 0.99 . ?
C4B H4B1 0.99 . ?
C4B H4B2 0.99 . ?
Bi1 O4 2.134(2) . ?
Bi1 O3 2.257(2) . ?
Bi1 N2 2.452(3) . ?
Bi1 N1 2.530(3) . ?
Bi1 O2 2.611(2) . ?
Bi1 O1 2.755(2) . ?
Bi1 Li1 2.925(8) . ?
Li1 O1 1.877(9) . ?
Li1 O2 2.011(9) . ?
Li1 N3 2.190(9) . ?
Li1 N4 2.498(9) . ?
O1C C1C 1.427(10) . ?
O1C C4C 1.460(11) . ?
C1C C2C 1.514(11) . ?
C1C H1C1 0.99 . ?
C1C H1C2 0.99 . ?
C2C C3C 1.446(11) . ?
C2C H2C1 0.99 . ?
C2C H2C2 0.99 . ?
C3C C4C 1.516(10) . ?
C3C H3C1 0.99 . ?
C3C H3C2 0.99 . ?
C4C H4C1 0.99 . ?
C4C H4C2 0.99 . ?
O1D C1D 1.433(16) . ?
O1D C4D 1.476(16) . ?
O1D Li2 2.18(3) . ?
C1D C2D 1.509(17) . ?
C1D H1D1 0.99 . ?
C1D H1D2 0.99 . ?
C2D C3D 1.460(18) . ?
C2D H2D1 0.99 . ?
C2D H2D2 0.99 . ?
C3D C4D 1.542(15) . ?
C3D H3D1 0.99 . ?
C3D H3D2 0.99 . ?
C4D H4D1 0.99 . ?
C4D H4D2 0.99 . ?
Bi2 O2 2.067(2) . ?
Bi2 N4 2.313(3) . ?
Bi2 O1 2.319(2) . ?
Bi2 N3 2.552(3) . ?
Bi2 O4 2.621(2) . ?
Bi2 N2 2.720(3) . ?
Bi2 Li2 3.005(18) . ?
Li2 O3 2.00(2) . ?
Li2 O4 2.038(18) . ?
Li2 N1 2.261(18) . ?
Li2 N2 2.384(19) . ?
C1 O1 1.303(4) . ?
C1 C2 1.431(4) . ?
C1 C6 1.433(4) . ?
C2 C3 1.384(4) . ?
C2 C41 1.538(4) . ?
C3 C4 1.414(5) . ?
C3 H3 0.95 . ?
C4 C5 1.374(5) . ?
C4 C45 1.534(5) . ?
C5 C6 1.407(4) . ?
C5 H5 0.95 . ?
C6 C7 1.435(4) . ?
C7 N3 1.287(4) . ?
C7 H7 0.95 . ?
C8 C9 1.388(5) . ?
C8 C13 1.409(4) . ?
C8 N3 1.417(4) . ?
C9 C10 1.376(5) . ?
C9 H9 0.95 . ?
C10 C11 1.390(5) . ?
C10 H10 0.95 . ?
C11 C12 1.383(5) . ?
C11 H11 0.95 . ?
C12 C13 1.386(5) . ?
C12 H12 0.95 . ?
C13 N4 1.425(4) . ?
C14 N4 1.286(4) . ?
C14 C15 1.428(5) . ?
C14 H14 0.95 . ?
C15 C16 1.418(5) . ?
C15 C20 1.425(4) . ?
C16 C17 1.365(5) . ?
C16 H16 0.95 . ?
C17 C18 1.412(5) . ?
C17 C65 1.539(5) . ?
C18 C19 1.379(4) . ?
C18 H18 0.95 . ?
C19 C20 1.438(4) . ?
C19 C56 1.537(5) . ?
C20 O2 1.313(4) . ?
C21 O3 1.313(4) . ?
C21 C26 1.426(5) . ?
C21 C22 1.431(5) . ?
C22 C23 1.376(5) . ?
C22 C53 1.540(5) . ?
C23 C24 1.410(5) . ?
C23 H23 0.95 . ?
C24 C25 1.366(5) . ?
C24 C60 1.537(5) . ?
C25 C26 1.407(5) . ?
C25 H25 0.95 . ?
C26 C27 1.430(5) . ?
C27 N1 1.288(4) . ?
C27 H27 0.95 . ?
C28 C29 1.401(5) . ?
C28 C73 1.402(5) . ?
C28 N1 1.416(4) . ?
C29 C30 1.389(5) . ?
C29 N2 1.418(4) . ?
C30 C31 1.383(5) . ?
C30 H30 0.95 . ?
C31 C32 1.380(5) . ?
C31 H31 0.95 . ?
C32 C73 1.381(5) . ?
C32 H32 0.95 . ?
C33 N2 1.292(4) . ?
C33 C34 1.439(4) . ?
C33 H33 0.95 . ?
C34 C35 1.410(5) . ?
C34 C39 1.421(5) . ?
C35 C36 1.379(5) . ?
C35 H35 0.95 . ?
C36 C37 1.405(5) . ?
C36 C49 1.532(5) . ?
C37 C38 1.390(5) . ?
C37 H37 0.95 . ?
C38 C39 1.435(4) . ?
C38 C40 1.540(5) . ?
C39 O4 1.316(4) . ?
C40 C50 1.530(5) . ?
C40 C51 1.535(5) . ?
C40 C52 1.541(5) . ?
C41 C42 1.533(4) . ?
C41 C43 1.536(5) . ?
C41 C44 1.536(5) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C46 1.516(5) . ?
C45 C47 1.517(5) . ?
C45 C64 1.539(5) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C49 C69 1.482(6) . ?
C49 C71 1.498(6) . ?
C49 C70 1.513(6) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C72 1.531(5) . ?
C53 C55 1.539(5) . ?
C53 C54 1.539(5) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 C59 1.533(5) . ?
C56 C58 1.533(5) . ?
C56 C57 1.540(5) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 C62 1.531(5) . ?
C60 C63 1.542(5) . ?
C60 C61 1.542(5) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C67 1.519(6) . ?
C65 C66 1.532(5) . ?
C65 C68 1.549(5) . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73 0.95 . ?

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
C1A O1A C4A 106.1(12) . . ?
O1A C1A C2A 106.9(15) . . ?
O1A C1A H1A1 110.3 . . ?
C2A C1A H1A1 110.3 . . ?
O1A C1A H1A2 110.3 . . ?
C2A C1A H1A2 110.3 . . ?
H1A1 C1A H1A2 108.6 . . ?
C3A C2A C1A 104.0(15) . . ?
C3A C2A H2A1 111 . . ?
C1A C2A H2A1 111 . . ?
C3A C2A H2A2 111 . . ?
C1A C2A H2A2 111 . . ?
H2A1 C2A H2A2 109 . . ?
C2A C3A C4A 105.5(13) . . ?
C2A C3A H3A1 110.6 . . ?
C4A C3A H3A1 110.6 . . ?
C2A C3A H3A2 110.6 . . ?
C4A C3A H3A2 110.6 . . ?
H3A1 C3A H3A2 108.8 . . ?
O1A C4A C3A 106.8(11) . . ?
O1A C4A H4A1 110.4 . . ?
C3A C4A H4A1 110.4 . . ?
O1A C4A H4A2 110.4 . . ?
C3A C4A H4A2 110.4 . . ?
H4A1 C4A H4A2 108.6 . . ?
C1B O1B C4B 102.9(7) . . ?
C1B O1B Li1 119.8(9) . . ?
C4B O1B Li1 122.1(5) . . ?
O1B C1B C2B 110.4(7) . . ?
O1B C1B H1B1 109.6 . . ?
C2B C1B H1B1 109.6 . . ?
O1B C1B H1B2 109.6 . . ?
C2B C1B H1B2 109.6 . . ?
H1B1 C1B H1B2 108.1 . . ?
C3B C2B C1B 107.1(7) . . ?
C3B C2B H2B1 110.3 . . ?
C1B C2B H2B1 110.3 . . ?
C3B C2B H2B2 110.3 . . ?
C1B C2B H2B2 110.3 . . ?
H2B1 C2B H2B2 108.5 . . ?
C2B C3B C4B 102.6(6) . . ?
C2B C3B H3B1 111.3 . . ?
C4B C3B H3B1 111.3 . . ?
C2B C3B H3B2 111.3 . . ?
C4B C3B H3B2 111.3 . . ?
H3B1 C3B H3B2 109.2 . . ?
O1B C4B C3B 103.1(6) . . ?
O1B C4B H4B1 111.2 . . ?
C3B C4B H4B1 111.2 . . ?
O1B C4B H4B2 111.2 . . ?
C3B C4B H4B2 111.2 . . ?
H4B1 C4B H4B2 109.1 . . ?
O4 Bi1 O3 78.41(9) . . ?
O4 Bi1 N2 75.09(9) . . ?
O3 Bi1 N2 113.69(10) . . ?
O4 Bi1 N1 111.56(10) . . ?
O3 Bi1 N1 71.68(9) . . ?
N2 Bi1 N1 64.16(9) . . ?
O4 Bi1 O2 93.81(8) . . ?
O3 Bi1 O2 111.35(8) . . ?
N2 Bi1 O2 129.89(8) . . ?
N1 Bi1 O2 154.31(9) . . ?
O4 Bi1 O1 156.48(8) . . ?
O3 Bi1 O1 102.86(8) . . ?
N2 Bi1 O1 123.69(8) . . ?
N1 Bi1 O1 90.73(8) . . ?
O2 Bi1 O1 63.59(7) . . ?
O4 Bi1 Li1 127.06(17) . . ?
O3 Bi1 Li1 135.49(19) . . ?
N2 Bi1 Li1 108.50(19) . . ?
N1 Bi1 Li1 117.15(17) . . ?
O2 Bi1 Li1 42.13(17) . . ?
O1 Bi1 Li1 38.44(17) . . ?
O1B Li1 O1 120.2(5) . . ?
O1B Li1 O2 116.9(5) . . ?
O1 Li1 O2 93.4(4) . . ?
O1B Li1 N3 106.4(5) . . ?
O1 Li1 N3 84.7(3) . . ?
O2 Li1 N3 130.2(4) . . ?
O1B Li1 N4 109.8(4) . . ?
O1 Li1 N4 128.2(4) . . ?
O2 Li1 N4 74.6(3) . . ?
N3 Li1 N4 68.4(3) . . ?
O1B Li1 Bi1 173.9(5) . . ?
O1 Li1 Bi1 65.9(2) . . ?
O2 Li1 Bi1 60.6(2) . . ?
N3 Li1 Bi1 73.8(2) . . ?
N4 Li1 Bi1 64.4(2) . . ?
C1C O1C C4C 105.4(7) . . ?
O1C C1C C2C 107.6(7) . . ?
O1C C1C H1C1 110.2 . . ?
C2C C1C H1C1 110.2 . . ?
O1C C1C H1C2 110.2 . . ?
C2C C1C H1C2 110.2 . . ?
H1C1 C1C H1C2 108.5 . . ?
C3C C2C C1C 108.1(7) . . ?
C3C C2C H2C1 110.1 . . ?
C1C C2C H2C1 110.1 . . ?
C3C C2C H2C2 110.1 . . ?
C1C C2C H2C2 110.1 . . ?
H2C1 C2C H2C2 108.4 . . ?
C2C C3C C4C 103.6(8) . . ?
C2C C3C H3C1 111 . . ?
C4C C3C H3C1 111 . . ?
C2C C3C H3C2 111 . . ?
C4C C3C H3C2 111 . . ?
H3C1 C3C H3C2 109 . . ?
O1C C4C C3C 107.3(8) . . ?
O1C C4C H4C1 110.3 . . ?
C3C C4C H4C1 110.3 . . ?
O1C C4C H4C2 110.3 . . ?
C3C C4C H4C2 110.3 . . ?
H4C1 C4C H4C2 108.5 . . ?
C1D O1D C4D 108.2(14) . . ?
C1D O1D Li2 153.7(15) . . ?
C4D O1D Li2 98.0(13) . . ?
O1D C1D C2D 106.6(13) . . ?
O1D C1D H1D1 110.4 . . ?
C2D C1D H1D1 110.4 . . ?
O1D C1D H1D2 110.4 . . ?
C2D C1D H1D2 110.4 . . ?
H1D1 C1D H1D2 108.6 . . ?
C3D C2D C1D 107.8(15) . . ?
C3D C2D H2D1 110.1 . . ?
C1D C2D H2D1 110.1 . . ?
C3D C2D H2D2 110.1 . . ?
C1D C2D H2D2 110.1 . . ?
H2D1 C2D H2D2 108.5 . . ?
C2D C3D C4D 102.3(15) . . ?
C2D C3D H3D1 111.3 . . ?
C4D C3D H3D1 111.3 . . ?
C2D C3D H3D2 111.3 . . ?
C4D C3D H3D2 111.3 . . ?
H3D1 C3D H3D2 109.2 . . ?
O1D C4D C3D 104.3(15) . . ?
O1D C4D H4D1 110.9 . . ?
C3D C4D H4D1 110.9 . . ?
O1D C4D H4D2 110.9 . . ?
C3D C4D H4D2 110.9 . . ?
H4D1 C4D H4D2 108.9 . . ?
O2 Bi2 N4 77.94(9) . . ?
O2 Bi2 O1 80.13(8) . . ?
N4 Bi2 O1 116.78(10) . . ?
O2 Bi2 N3 110.78(10) . . ?
N4 Bi2 N3 65.67(9) . . ?
O1 Bi2 N3 68.56(9) . . ?
O2 Bi2 O4 95.12(8) . . ?
N4 Bi2 O4 89.18(8) . . ?
O1 Bi2 O4 151.48(8) . . ?
N3 Bi2 O4 137.72(9) . . ?
O2 Bi2 N2 146.35(8) . . ?
N4 Bi2 N2 76.32(9) . . ?
O1 Bi2 N2 131.24(8) . . ?
N3 Bi2 N2 77.45(9) . . ?
O4 Bi2 N2 63.34(8) . . ?
O2 Bi2 Li2 129.9(4) . . ?
N4 Bi2 Li2 115.9(4) . . ?
O1 Bi2 Li2 123.5(4) . . ?
N3 Bi2 Li2 118.9(4) . . ?
O4 Bi2 Li2 41.8(3) . . ?
N2 Bi2 Li2 48.9(4) . . ?
O3 Li2 O4 86.8(7) . . ?
O3 Li2 O1D 115.8(10) . . ?
O4 Li2 O1D 112.1(11) . . ?
O3 Li2 N1 82.3(7) . . ?
O4 Li2 N1 127.8(9) . . ?
O1D Li2 N1 118.6(11) . . ?
O3 Li2 N2 127.8(9) . . ?
O4 Li2 N2 78.3(6) . . ?
O1D Li2 N2 116.1(10) . . ?
N1 Li2 N2 69.4(5) . . ?
O3 Li2 Bi2 70.1(5) . . ?
O4 Li2 Bi2 59.0(4) . . ?
O1D Li2 Bi2 169.9(11) . . ?
N1 Li2 Bi2 69.4(5) . . ?
N2 Li2 Bi2 59.3(4) . . ?
O1 C1 C2 121.5(3) . . ?
O1 C1 C6 121.4(3) . . ?
C2 C1 C6 117.2(3) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C41 122.1(3) . . ?
C1 C2 C41 119.3(3) . . ?
C2 C3 C4 124.4(3) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 116.3(3) . . ?
C5 C4 C45 121.4(3) . . ?
C3 C4 C45 122.2(3) . . ?
C4 C5 C6 122.3(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 117.4(3) . . ?
C1 C6 C7 122.2(3) . . ?
N3 C7 C6 126.7(3) . . ?
N3 C7 H7 116.6 . . ?
C6 C7 H7 116.6 . . ?
C9 C8 C13 119.5(3) . . ?
C9 C8 N3 124.5(3) . . ?
C13 C8 N3 116.0(3) . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 120 . . ?
C10 C11 H11 120 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C8 119.0(3) . . ?
C12 C13 N4 125.4(3) . . ?
C8 C13 N4 115.5(3) . . ?
N4 C14 C15 127.1(3) . . ?
N4 C14 H14 116.4 . . ?
C15 C14 H14 116.4 . . ?
C16 C15 C20 120.6(3) . . ?
C16 C15 C14 116.8(3) . . ?
C20 C15 C14 122.0(3) . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 H16 119 . . ?
C15 C16 H16 119 . . ?
C16 C17 C18 116.3(3) . . ?
C16 C17 C65 123.9(3) . . ?
C18 C17 C65 119.8(3) . . ?
C19 C18 C17 125.2(3) . . ?
C19 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
C18 C19 C20 117.9(3) . . ?
C18 C19 C56 122.1(3) . . ?
C20 C19 C56 120.0(3) . . ?
O2 C20 C15 121.5(3) . . ?
O2 C20 C19 121.0(3) . . ?
C15 C20 C19 117.4(3) . . ?
O3 C21 C26 122.0(3) . . ?
O3 C21 C22 120.3(3) . . ?
C26 C21 C22 117.8(3) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 C53 121.3(3) . . ?
C21 C22 C53 120.4(3) . . ?
C22 C23 C24 124.6(3) . . ?
C22 C23 H23 117.7 . . ?
C24 C23 H23 117.7 . . ?
C25 C24 C23 116.5(3) . . ?
C25 C24 C60 124.7(3) . . ?
C23 C24 C60 118.8(3) . . ?
C24 C25 C26 122.4(3) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 C27 116.4(3) . . ?
C21 C26 C27 123.2(3) . . ?
N1 C27 C26 127.3(3) . . ?
N1 C27 H27 116.3 . . ?
C26 C27 H27 116.3 . . ?
C29 C28 C73 118.8(3) . . ?
C29 C28 N1 116.2(3) . . ?
C73 C28 N1 125.0(3) . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 N2 124.0(3) . . ?
C28 C29 N2 116.0(3) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120 . . ?
C30 C31 H31 120 . . ?
C31 C32 C73 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C73 C32 H32 119.7 . . ?
N2 C33 C34 126.6(3) . . ?
N2 C33 H33 116.7 . . ?
C34 C33 H33 116.7 . . ?
C35 C34 C39 120.8(3) . . ?
C35 C34 C33 116.6(3) . . ?
C39 C34 C33 122.6(3) . . ?
C36 C35 C34 122.1(3) . . ?
C36 C35 H35 119 . . ?
C34 C35 H35 119 . . ?
C35 C36 C37 115.7(3) . . ?
C35 C36 C49 122.9(3) . . ?
C37 C36 C49 121.4(3) . . ?
C38 C37 C36 125.7(3) . . ?
C38 C37 H37 117.2 . . ?
C36 C37 H37 117.2 . . ?
C37 C38 C39 117.2(3) . . ?
C37 C38 C40 122.6(3) . . ?
C39 C38 C40 120.1(3) . . ?
O4 C39 C34 122.4(3) . . ?
O4 C39 C38 119.8(3) . . ?
C34 C39 C38 117.7(3) . . ?
C50 C40 C51 107.8(3) . . ?
C50 C40 C38 111.6(3) . . ?
C51 C40 C38 109.3(3) . . ?
C50 C40 C52 106.6(3) . . ?
C51 C40 C52 109.4(3) . . ?
C38 C40 C52 112.0(3) . . ?
C42 C41 C43 107.4(3) . . ?
C42 C41 C44 110.5(3) . . ?
C43 C41 C44 107.4(3) . . ?
C42 C41 C2 108.7(3) . . ?
C43 C41 C2 111.6(3) . . ?
C44 C41 C2 111.1(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 108.1(4) . . ?
C46 C45 C4 110.1(3) . . ?
C47 C45 C4 113.3(3) . . ?
C46 C45 C64 107.8(4) . . ?
C47 C45 C64 107.8(4) . . ?
C4 C45 C64 109.5(3) . . ?
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 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C69 C49 C71 110.0(5) . . ?
C69 C49 C70 107.5(5) . . ?
C71 C49 C70 106.3(4) . . ?
C69 C49 C36 109.6(3) . . ?
C71 C49 C36 111.0(3) . . ?
C70 C49 C36 112.4(3) . . ?
C40 C50 H50A 109.5 . . ?
C40 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C40 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C40 C51 H51A 109.5 . . ?
C40 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C40 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C40 C52 H52A 109.5 . . ?
C40 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C40 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C72 C53 C55 107.8(3) . . ?
C72 C53 C54 107.1(3) . . ?
C55 C53 C54 109.9(3) . . ?
C72 C53 C22 112.4(3) . . ?
C55 C53 C22 109.1(3) . . ?
C54 C53 C22 110.5(3) . . ?
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 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C56 C58 110.3(3) . . ?
C59 C56 C19 110.2(3) . . ?
C58 C56 C19 109.7(3) . . ?
C59 C56 C57 107.3(3) . . ?
C58 C56 C57 107.6(3) . . ?
C19 C56 C57 111.8(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C62 C60 C24 111.7(3) . . ?
C62 C60 C63 109.5(3) . . ?
C24 C60 C63 109.4(3) . . ?
C62 C60 C61 108.0(3) . . ?
C24 C60 C61 109.7(3) . . ?
C63 C60 C61 108.4(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C45 C64 H64A 109.5 . . ?
C45 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C45 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C67 C65 C66 109.1(3) . . ?
C67 C65 C17 112.1(3) . . ?
C66 C65 C17 109.8(3) . . ?
C67 C65 C68 107.9(3) . . ?
C66 C65 C68 108.5(3) . . ?
C17 C65 C68 109.4(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C49 C69 H69A 109.5 . . ?
C49 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C49 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C49 C70 H70A 109.5 . . ?
C49 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C49 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C49 C71 H71A 109.5 . . ?
C49 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C49 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C53 C72 H72A 109.5 . . ?
C53 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C53 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C32 C73 C28 120.3(3) . . ?
C32 C73 H73 119.9 . . ?
C28 C73 H73 119.9 . . ?
C27 N1 C28 122.4(3) . . ?
C27 N1 Li2 119.5(5) . . ?
C28 N1 Li2 112.6(5) . . ?
C27 N1 Bi1 115.8(2) . . ?
C28 N1 Bi1 113.5(2) . . ?
C33 N2 C29 121.0(3) . . ?
C33 N2 Li2 109.5(5) . . ?
C29 N2 Li2 109.4(5) . . ?
C33 N2 Bi1 123.1(2) . . ?
C29 N2 Bi1 115.47(19) . . ?
C33 N2 Bi2 119.4(2) . . ?
C29 N2 Bi2 113.93(19) . . ?
Li2 N2 Bi2 71.8(5) . . ?
C7 N3 C8 120.0(3) . . ?
C7 N3 Li1 122.6(3) . . ?
C8 N3 Li1 116.0(3) . . ?
C7 N3 Bi2 112.9(2) . . ?
C8 N3 Bi2 111.9(2) . . ?
C14 N4 C13 120.4(3) . . ?
C14 N4 Bi2 120.1(2) . . ?
C13 N4 Bi2 118.4(2) . . ?
C14 N4 Li1 115.8(3) . . ?
C13 N4 Li1 107.8(3) . . ?
C1 O1 Li1 132.5(3) . . ?
C1 O1 Bi2 124.0(2) . . ?
C1 O1 Bi1 114.98(19) . . ?
Li1 O1 Bi1 75.7(3) . . ?
C20 O2 Li1 126.8(3) . . ?
C20 O2 Bi2 130.7(2) . . ?
C20 O2 Bi1 127.47(19) . . ?
Li1 O2 Bi1 77.3(2) . . ?
C21 O3 Li2 125.0(6) . . ?
C21 O3 Bi1 128.2(2) . . ?
C39 O4 Li2 123.8(6) . . ?
C39 O4 Bi1 130.5(2) . . ?
C39 O4 Bi2 118.07(19) . . ?
Li2 O4 Bi2 79.2(5) . . ?

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_CBD082
_database_code_depnum_ccdc_archive 'CCDC 1044022'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_date             2014-12-02T13:02:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C73 H94 Bi Cl2 Li N4 O4'
_chemical_formula_weight         1378.34

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3587(2)
_cell_length_b                   14.81930(10)
_cell_length_c                   19.3492(3)
_cell_angle_alpha                108.2250(10)
_cell_angle_beta                 105.1500(10)
_cell_angle_gamma                101.1660(10)
_cell_volume                     3600.47(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16460
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.422
_exptl_absorpt_correction_T_max  0.554
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      0.042963
_diffrn_orient_matrix_ub_12      -0.019715
_diffrn_orient_matrix_ub_13      -0.031796
_diffrn_orient_matrix_ub_21      0.056617
_diffrn_orient_matrix_ub_22      0.061693
_diffrn_orient_matrix_ub_23      0.036023
_diffrn_orient_matrix_ub_31      0.02593
_diffrn_orient_matrix_ub_32      -0.036764
_diffrn_orient_matrix_ub_33      0.032455
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_number            32414
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.181
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             16482
_reflns_number_gt                13874
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0601P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         16482
_refine_ls_number_parameters     800
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.26
_refine_diff_density_rms         0.202

#----------------------------------------------------------------------------#
#                   PLATON/Squeeze                                           #
#----------------------------------------------------------------------------#

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 0.017 0.098 0.782 16 2 ' '
2 -0.017 0.902 0.218 16 2 ' '
3 0.085 0.773 0.406 10 0 ' '
4 0.500 0.500 0.000 456 136 ' '
5 0.915 0.227 0.594 10 0 ' '
_platon_squeeze_details          
;
 A net of residual "Q" peaks remained in the difference map after the
 final refinement that could not be adequately modeled as solvent. The PLATON 
 squeeze program was utilized to remove the residual electron density. The program
 removed 136 electrons from the solvent accessible void which correlates 
 to highly disordered CH2Cl2 molecules which was a solvent used in crystalization.
;


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7648(3) 0.7118(3) 0.7719(2) 0.0227(8) Uani 1 d . .
C2 C 0.7907(3) 0.7937(3) 0.8442(2) 0.0239(8) Uani 1 d . .
C3 C 0.7840(3) 0.7727(3) 0.9079(2) 0.0281(9) Uani 1 d . .
H3 H 0.8012 0.8275 0.9554 0.034 Uiso 1 calc . .
C4 C 0.7535(3) 0.6763(3) 0.9078(2) 0.0312(9) Uani 1 d . .
C5 C 0.7237(3) 0.5990(3) 0.8375(2) 0.0296(9) Uani 1 d . .
H5 H 0.702 0.5327 0.8346 0.036 Uiso 1 calc . .
C6 C 0.7241(3) 0.6144(3) 0.7693(2) 0.0249(8) Uani 1 d . .
C7 C 0.6762(3) 0.5268(3) 0.6974(2) 0.0257(8) Uani 1 d . .
H7 H 0.6626 0.4636 0.7012 0.031 Uiso 1 calc . .
C8 C 0.5941(3) 0.4400(3) 0.5629(2) 0.0241(8) Uani 1 d . .
C9 C 0.5877(3) 0.4474(3) 0.4910(2) 0.0229(8) Uani 1 d . .
C10 C 0.6556(3) 0.5517(3) 0.4349(2) 0.0248(8) Uani 1 d . .
H10 H 0.6255 0.4954 0.3873 0.03 Uiso 1 calc . .
C11 C 0.7111(3) 0.6428(3) 0.4328(2) 0.0240(8) Uani 1 d . .
C12 C 0.7068(3) 0.6410(3) 0.3587(2) 0.0324(10) Uani 1 d . .
H12 H 0.6698 0.5812 0.3146 0.039 Uiso 1 calc . .
C13 C 0.7544(4) 0.7229(3) 0.3483(3) 0.0434(12) Uani 1 d . .
C14 C 0.8018(4) 0.8112(3) 0.4142(3) 0.0376(11) Uani 1 d . .
H14 H 0.8318 0.8693 0.4073 0.045 Uiso 1 calc . .
C15 C 0.8079(3) 0.8197(3) 0.4891(2) 0.0268(9) Uani 1 d . .
C16 C 0.7695(3) 0.7307(3) 0.5001(2) 0.0210(8) Uani 1 d . .
C17 C 0.8518(3) 0.9224(3) 0.5569(2) 0.0280(9) Uani 1 d . .
C18 C 0.7754(4) 0.9379(3) 0.5988(3) 0.0376(11) Uani 1 d . .
H18A H 0.756 0.881 0.613 0.056 Uiso 1 calc . .
H18B H 0.7152 0.9435 0.5643 0.056 Uiso 1 calc . .
H18C H 0.8062 0.999 0.6456 0.056 Uiso 1 calc . .
C19 C 0.9524(4) 0.9321(3) 0.6142(3) 0.0446(12) Uani 1 d . .
H19A H 0.9801 0.9996 0.6544 0.067 Uiso 1 calc . .
H19B H 1 0.9193 0.5868 0.067 Uiso 1 calc . .
H19C H 0.942 0.8836 0.6383 0.067 Uiso 1 calc . .
C20 C 0.8695(4) 1.0084(3) 0.5285(3) 0.0356(10) Uani 1 d . .
H20A H 0.8905 1.0722 0.5725 0.053 Uiso 1 calc . .
H20B H 0.8066 1.0024 0.4896 0.053 Uiso 1 calc . .
H20C H 0.9225 1.0053 0.5054 0.053 Uiso 1 calc . .
C21 C 0.8233(3) 0.9023(3) 0.8503(2) 0.0279(9) Uani 1 d . .
C22 C 0.8385(4) 0.9783(3) 0.9307(3) 0.0415(11) Uani 1 d . .
H22A H 0.8927 0.9719 0.9702 0.062 Uiso 1 calc . .
H22B H 0.7756 0.9656 0.9419 0.062 Uiso 1 calc . .
H22C H 0.857 1.0459 0.9313 0.062 Uiso 1 calc . .
C23 C 0.7416(3) 0.9198(3) 0.7915(3) 0.0347(10) Uani 1 d . .
H23A H 0.7648 0.9877 0.7937 0.052 Uiso 1 calc . .
H23B H 0.6793 0.9111 0.804 0.052 Uiso 1 calc . .
H23C H 0.7282 0.8719 0.7393 0.052 Uiso 1 calc . .
C24 C 0.7527(4) 0.6626(3) 0.9830(2) 0.0381(11) Uani 1 d . .
C25 C 0.6722(4) 0.7030(4) 1.0081(3) 0.0474(13) Uani 1 d . .
H25A H 0.6855 0.7729 1.0142 0.071 Uiso 1 calc . .
H25B H 0.6736 0.6979 1.0576 0.071 Uiso 1 calc . .
H25C H 0.6054 0.6641 0.9687 0.071 Uiso 1 calc . .
C26 C 0.7322(6) 0.5520(4) 0.9719(3) 0.0671(18) Uani 1 d . .
H26A H 0.7318 0.5453 1.0206 0.101 Uiso 1 calc . .
H26B H 0.7854 0.5273 0.9567 0.101 Uiso 1 calc . .
H26C H 0.6664 0.5131 0.9312 0.101 Uiso 1 calc . .
C27 C 0.8560(4) 0.7185(4) 1.0470(3) 0.0546(15) Uani 1 d . .
H27A H 0.8723 0.7895 1.0563 0.082 Uiso 1 calc . .
H27B H 0.9079 0.6921 1.031 0.082 Uiso 1 calc . .
H27C H 0.8541 0.7095 1.0948 0.082 Uiso 1 calc . .
C28 C 1.0486(3) 0.6127(3) 0.8828(2) 0.0277(9) Uani 1 d . .
C29 C 1.0242(4) 0.7116(3) 0.9030(2) 0.0341(10) Uani 1 d . .
H29A H 1.0206 0.7346 0.8604 0.051 Uiso 1 calc . .
H29B H 1.0774 0.7613 0.9504 0.051 Uiso 1 calc . .
H29C H 0.9591 0.7024 0.9112 0.051 Uiso 1 calc . .
C30 C 1.0606(4) 0.5836(4) 0.9536(2) 0.0427(12) Uani 1 d . .
H30A H 0.9971 0.5756 0.9644 0.064 Uiso 1 calc . .
H30B H 1.115 0.636 0.9988 0.064 Uiso 1 calc . .
H30C H 1.0773 0.5208 0.9429 0.064 Uiso 1 calc . .
C31 C 1.1499(3) 0.6259(3) 0.8692(2) 0.0331(10) Uani 1 d . .
H31A H 1.1677 0.5637 0.8606 0.05 Uiso 1 calc . .
H31B H 1.2026 0.6795 0.9147 0.05 Uiso 1 calc . .
H31C H 1.1442 0.6429 0.8235 0.05 Uiso 1 calc . .
C32 C 0.9657(3) 0.5321(3) 0.8095(2) 0.0235(8) Uani 1 d . .
C33 C 0.9143(3) 0.4435(3) 0.8098(2) 0.0273(9) Uani 1 d . .
H33 H 0.9279 0.4359 0.858 0.033 Uiso 1 calc . .
C34 C 0.8425(3) 0.3625(3) 0.7431(2) 0.0289(9) Uani 1 d . .
C35 C 0.8249(3) 0.3751(3) 0.6745(2) 0.0259(8) Uani 1 d . .
H35 H 0.7798 0.3215 0.6284 0.031 Uiso 1 calc . .
C36 C 0.8712(3) 0.4649(3) 0.6696(2) 0.0223(8) Uani 1 d . .
C37 C 0.9409(3) 0.5460(3) 0.7376(2) 0.0221(8) Uani 1 d . .
C38 C 0.9231(3) 0.9252(3) 0.8361(3) 0.0382(11) Uani 1 d . .
H38A H 0.9733 0.9077 0.8705 0.057 Uiso 1 calc . .
H38B H 0.9471 0.9964 0.8467 0.057 Uiso 1 calc . .
H38C H 0.913 0.8863 0.782 0.057 Uiso 1 calc . .
C39 C 0.7902(4) 0.2676(3) 0.7513(3) 0.0371(11) Uani 1 d . .
C41 C 0.8691(4) 0.2271(4) 0.7905(3) 0.0594(16) Uani 1 d . .
H41A H 0.9132 0.2133 0.7601 0.089 Uiso 1 calc . .
H41B H 0.8352 0.1655 0.7941 0.089 Uiso 1 calc . .
H41C H 0.9098 0.2765 0.8427 0.089 Uiso 1 calc . .
C42 C 0.7236(5) 0.2915(4) 0.8001(3) 0.0581(15) Uani 1 d . .
H42A H 0.7654 0.3418 0.8516 0.087 Uiso 1 calc . .
H42B H 0.69 0.2309 0.8051 0.087 Uiso 1 calc . .
H42C H 0.6724 0.3172 0.7748 0.087 Uiso 1 calc . .
C43 C 0.8529(3) 0.4639(3) 0.5935(2) 0.0231(8) Uani 1 d . .
H43 H 0.8178 0.4009 0.5523 0.028 Uiso 1 calc . .
C44 C 0.8717(3) 0.5225(3) 0.4953(2) 0.0218(8) Uani 1 d . .
C45 C 0.8128(3) 0.4360(3) 0.4312(2) 0.0279(9) Uani 1 d . .
H45 H 0.7706 0.3834 0.4374 0.034 Uiso 1 calc . .
C46 C 0.9323(3) 0.6002(3) 0.4854(2) 0.0213(8) Uani 1 d . .
C47 C 0.9314(3) 0.5909(3) 0.4113(2) 0.0273(9) Uani 1 d . .
H47 H 0.9702 0.6445 0.4039 0.033 Uiso 1 calc . .
C48 C 1.0799(3) 0.7368(3) 0.5555(2) 0.0240(8) Uani 1 d . .
H48 H 1.0901 0.719 0.5071 0.029 Uiso 1 calc . .
C49 C 1.1597(3) 0.8156(3) 0.6178(2) 0.0231(8) Uani 1 d . .
C50 C 1.1647(3) 0.8477(3) 0.6964(2) 0.0238(8) Uani 1 d . .
C51 C 1.2541(3) 0.9218(3) 0.7546(2) 0.0248(8) Uani 1 d . .
C52 C 1.3300(3) 0.9605(3) 0.7313(2) 0.0268(9) Uani 1 d . .
H52 H 1.3884 1.0108 0.7702 0.032 Uiso 1 calc . .
C53 C 1.3271(3) 0.9305(3) 0.6531(2) 0.0269(9) Uani 1 d . .
C54 C 1.2427(3) 0.8592(3) 0.5989(2) 0.0260(9) Uani 1 d . .
H54 H 1.2384 0.8372 0.5462 0.031 Uiso 1 calc . .
C55 C 1.2636(3) 0.9573(3) 0.8406(2) 0.0310(9) Uani 1 d . .
C56 C 1.1815(4) 1.0060(3) 0.8528(3) 0.0406(11) Uani 1 d . .
H56A H 1.1944 1.0682 0.8442 0.061 Uiso 1 calc . .
H56B H 1.1823 1.0202 0.906 0.061 Uiso 1 calc . .
H56C H 1.1153 0.9607 0.8162 0.061 Uiso 1 calc . .
C57 C 1.2540(4) 0.8682(3) 0.8667(3) 0.0437(12) Uani 1 d . .
H57A H 1.2584 0.8913 0.9211 0.065 Uiso 1 calc . .
H57B H 1.3089 0.8394 0.8611 0.065 Uiso 1 calc . .
H57C H 1.1887 0.8176 0.8344 0.065 Uiso 1 calc . .
C58 C 1.3671(4) 1.0342(4) 0.8942(3) 0.0438(12) Uani 1 d . .
H58A H 1.3763 1.0924 0.88 0.066 Uiso 1 calc . .
H58B H 1.4211 1.0041 0.8887 0.066 Uiso 1 calc . .
H58C H 1.3696 1.055 0.9482 0.066 Uiso 1 calc . .
C59 C 1.4186(3) 0.9773(3) 0.6349(3) 0.0330(10) Uani 1 d . .
C60 C 1.4326(4) 1.0894(3) 0.6543(3) 0.0434(12) Uani 1 d . .
H60A H 1.491 1.1182 0.6424 0.065 Uiso 1 calc . .
H60B H 1.444 1.1231 0.7095 0.065 Uiso 1 calc . .
H60C H 1.3717 1.0981 0.6232 0.065 Uiso 1 calc . .
C61 C 1.4056(4) 0.9273(4) 0.5498(3) 0.0403(11) Uani 1 d . .
H61A H 1.3997 0.8566 0.5373 0.06 Uiso 1 calc . .
H61B H 1.4644 0.9593 0.54 0.06 Uiso 1 calc . .
H61C H 1.3443 0.9338 0.5174 0.06 Uiso 1 calc . .
C62 C 0.5399(3) 0.3527(3) 0.5646(3) 0.0298(9) Uani 1 d . .
H62 H 0.5453 0.3473 0.6131 0.036 Uiso 1 calc . .
C63 C 0.7623(6) 0.7191(4) 0.2697(3) 0.084(3) Uani 1 d . .
C64 C 0.4783(3) 0.2736(3) 0.4968(3) 0.0351(10) Uani 1 d . .
H64 H 0.4413 0.2143 0.4985 0.042 Uiso 1 calc . .
C65 C 0.4708(3) 0.2814(3) 0.4265(3) 0.0367(11) Uani 1 d . .
H65 H 0.4278 0.2274 0.3798 0.044 Uiso 1 calc . .
C66 C 0.5251(3) 0.3669(3) 0.4232(2) 0.0305(9) Uani 1 d . .
H66 H 0.5198 0.3708 0.3743 0.037 Uiso 1 calc . .
C67 C 0.7311(7) 0.6246(4) 0.2113(3) 0.105(3) Uani 1 d . .
H67A H 0.6573 0.5977 0.1935 0.158 Uiso 1 calc . .
H67B H 0.7622 0.5806 0.2315 0.158 Uiso 1 calc . .
H67C H 0.7519 0.6292 0.1678 0.158 Uiso 1 calc . .
C68 C 0.7526(5) 0.8063(4) 0.2538(3) 0.0642(17) Uani 1 d . .
H68A H 0.7556 0.7972 0.2021 0.096 Uiso 1 calc . .
H68B H 0.808 0.8647 0.2927 0.096 Uiso 1 calc . .
H68C H 0.6877 0.8163 0.2558 0.096 Uiso 1 calc . .
C69 C 0.8874(6) 0.7380(7) 0.2798(5) 0.127(4) Uani 1 d . .
H69A H 0.9107 0.6868 0.2949 0.19 Uiso 1 calc . .
H69B H 0.9272 0.8039 0.3198 0.19 Uiso 1 calc . .
H69C H 0.8959 0.7341 0.2304 0.19 Uiso 1 calc . .
C70 C 0.8155(3) 0.4265(3) 0.3581(2) 0.0312(9) Uani 1 d . .
H70 H 0.7769 0.3665 0.3146 0.037 Uiso 1 calc . .
C71 C 0.8740(3) 0.5037(3) 0.3485(2) 0.0319(10) Uani 1 d . .
H71 H 0.875 0.4969 0.2983 0.038 Uiso 1 calc . .
C72 C 0.7232(4) 0.1868(3) 0.6715(3) 0.0428(12) Uani 1 d . .
H72A H 0.6678 0.2094 0.648 0.064 Uiso 1 calc . .
H72B H 0.6951 0.1252 0.6777 0.064 Uiso 1 calc . .
H72C H 0.7638 0.1743 0.638 0.064 Uiso 1 calc . .
C73 C 1.5149(3) 0.9657(4) 0.6855(3) 0.0409(11) Uani 1 d . .
H73A H 1.504 0.8957 0.6787 0.061 Uiso 1 calc . .
H73B H 1.5298 1.0066 0.7401 0.061 Uiso 1 calc . .
H73C H 1.572 0.9875 0.6696 0.061 Uiso 1 calc . .
Bi1 Bi 0.93050(2) 0.70839(2) 0.65906(2) 0.01960(5) Uani 1 d . .
Li1 Li 0.6936(5) 0.6503(5) 0.6027(4) 0.0248(14) Uani 1 d . .
N1 N 0.8782(2) 0.5385(2) 0.57292(17) 0.0215(7) Uani 1 d . .
N2 N 0.9951(2) 0.6850(2) 0.55433(17) 0.0214(7) Uani 1 d . .
N3 N 0.6509(2) 0.5286(2) 0.62935(18) 0.0230(7) Uani 1 d . .
N4 N 0.6434(2) 0.5403(2) 0.49531(17) 0.0209(7) Uani 1 d . .
O1 O 0.7777(2) 0.72489(19) 0.71063(14) 0.0241(6) Uani 1 d . .
O2 O 0.78600(19) 0.72941(18) 0.57010(14) 0.0220(5) Uani 1 d . .
O3 O 0.9869(2) 0.63038(18) 0.73486(15) 0.0253(6) Uani 1 d . .
O4 O 1.0903(2) 0.80860(19) 0.71583(15) 0.0284(6) Uani 1 d . .
Cl2A Cl 0.42852(18) 0.62585(16) 0.81729(15) 0.1295(10) Uani 1 d . .
C1A C 0.5209(5) 0.7253(5) 0.8190(4) 0.0754(19) Uani 0.568(4) d A 1
H1A1 H 0.5616 0.7712 0.8731 0.09 Uiso 0.568(4) calc A 1
H1A2 H 0.5669 0.6998 0.7931 0.09 Uiso 0.568(4) calc A 1
Cl1C Cl 0.4587(2) 0.7828(2) 0.77257(17) 0.0633(9) Uani 0.568(4) d A 1
C1B C 0.5209(5) 0.7253(5) 0.8190(4) 0.0754(19) Uani 0.432(4) d A 2
H1B1 H 0.5062 0.7226 0.7654 0.09 Uiso 0.432(4) calc A 2
H1B2 H 0.5874 0.7135 0.8349 0.09 Uiso 0.432(4) calc A 2
Cl1A Cl 0.5331(3) 0.8487(3) 0.8802(2) 0.0697(13) Uani 0.432(4) d A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 1.313(4) . ?
C1 C6 1.428(5) . ?
C1 C2 1.435(5) . ?
C2 C3 1.384(5) . ?
C2 C21 1.544(5) . ?
C3 C4 1.411(6) . ?
C3 H3 0.95 . ?
C4 C5 1.371(6) . ?
C4 C24 1.532(5) . ?
C5 C6 1.407(5) . ?
C5 H5 0.95 . ?
C6 C7 1.455(5) . ?
C7 N3 1.281(5) . ?
C7 H7 0.95 . ?
C8 C62 1.390(5) . ?
C8 C9 1.408(5) . ?
C8 N3 1.423(5) . ?
C9 C66 1.394(5) . ?
C9 N4 1.417(5) . ?
C10 N4 1.283(5) . ?
C10 C11 1.447(6) . ?
C10 H10 0.95 . ?
C11 C12 1.410(5) . ?
C11 C16 1.429(5) . ?
C12 C13 1.373(6) . ?
C12 H12 0.95 . ?
C13 C14 1.399(7) . ?
C13 C63 1.538(6) . ?
C14 C15 1.394(6) . ?
C14 H14 0.95 . ?
C15 C16 1.429(5) . ?
C15 C17 1.544(6) . ?
C16 O2 1.319(4) . ?
C17 C19 1.523(6) . ?
C17 C18 1.535(6) . ?
C17 C20 1.541(5) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C38 1.522(6) . ?
C21 C23 1.531(6) . ?
C21 C22 1.540(6) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.521(7) . ?
C24 C27 1.531(7) . ?
C24 C26 1.542(7) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.529(5) . ?
C28 C31 1.532(6) . ?
C28 C32 1.536(6) . ?
C28 C30 1.539(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.379(5) . ?
C32 C37 1.433(5) . ?
C33 C34 1.423(6) . ?
C33 H33 0.95 . ?
C34 C35 1.362(6) . ?
C34 C39 1.538(5) . ?
C35 C36 1.411(5) . ?
C35 H35 0.95 . ?
C36 C43 1.421(5) . ?
C36 C37 1.426(5) . ?
C37 O3 1.320(4) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C41 1.522(7) . ?
C39 C42 1.525(7) . ?
C39 C72 1.538(6) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 N1 1.308(5) . ?
C43 H43 0.95 . ?
C44 C45 1.391(5) . ?
C44 C46 1.399(5) . ?
C44 N1 1.419(5) . ?
C45 C70 1.389(6) . ?
C45 H45 0.95 . ?
C46 C47 1.394(5) . ?
C46 N2 1.434(5) . ?
C47 C71 1.381(6) . ?
C47 H47 0.95 . ?
C48 N2 1.298(5) . ?
C48 C49 1.417(5) . ?
C48 H48 0.95 . ?
C49 C50 1.421(5) . ?
C49 C54 1.431(5) . ?
C50 O4 1.313(5) . ?
C50 C51 1.431(6) . ?
C51 C52 1.376(6) . ?
C51 C55 1.538(6) . ?
C52 C53 1.425(6) . ?
C52 H52 0.95 . ?
C53 C54 1.353(6) . ?
C53 C59 1.540(6) . ?
C54 H54 0.95 . ?
C55 C56 1.527(6) . ?
C55 C58 1.544(6) . ?
C55 C57 1.551(6) . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 H58A 0.98 . ?
C58 H58B 0.98 . ?
C58 H58C 0.98 . ?
C59 C61 1.523(6) . ?
C59 C60 1.544(6) . ?
C59 C73 1.545(6) . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 C64 1.381(6) . ?
C62 H62 0.95 . ?
C63 C67 1.393(7) . ?
C63 C68 1.441(6) . ?
C63 C69 1.712(10) . ?
C64 C65 1.378(7) . ?
C64 H64 0.95 . ?
C65 C66 1.383(6) . ?
C65 Li1 2.738(8) 2_666 ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 C71 1.374(6) . ?
C70 H70 0.95 . ?
C71 H71 0.95 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
Bi1 O3 2.224(2) . ?
Bi1 O4 2.241(3) . ?
Bi1 N1 2.381(3) . ?
Bi1 N2 2.399(3) . ?
Bi1 O2 2.467(2) . ?
Bi1 O1 2.659(3) . ?
Bi1 Li1 3.137(7) . ?
Li1 O1 1.940(7) . ?
Li1 O2 1.957(7) . ?
Li1 N4 2.034(7) . ?
Li1 N3 2.053(7) . ?
Li1 C65 2.738(8) 2_666 ?
Cl2A C1A 1.767(7) . ?
C1A Cl1C 1.639(7) . ?
C1A H1A1 0.99 . ?
C1A H1A2 0.99 . ?

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 121.0(3) . . ?
O1 C1 C2 122.0(3) . . ?
C6 C1 C2 117.0(3) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 C21 121.0(3) . . ?
C1 C2 C21 120.8(3) . . ?
C2 C3 C4 125.1(4) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C5 C4 C3 115.9(4) . . ?
C5 C4 C24 123.8(4) . . ?
C3 C4 C24 120.2(4) . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 C7 115.9(4) . . ?
C1 C6 C7 123.1(3) . . ?
N3 C7 C6 125.0(4) . . ?
N3 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C62 C8 C9 119.7(4) . . ?
C62 C8 N3 124.7(4) . . ?
C9 C8 N3 115.4(3) . . ?
C66 C9 C8 118.7(4) . . ?
C66 C9 N4 125.8(4) . . ?
C8 C9 N4 115.5(3) . . ?
N4 C10 C11 125.8(4) . . ?
N4 C10 H10 117.1 . . ?
C11 C10 H10 117.1 . . ?
C12 C11 C16 119.9(4) . . ?
C12 C11 C10 116.1(4) . . ?
C16 C11 C10 124.0(3) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 119 . . ?
C11 C12 H12 119 . . ?
C12 C13 C14 116.9(4) . . ?
C12 C13 C63 122.9(4) . . ?
C14 C13 C63 120.1(4) . . ?
C15 C14 C13 124.5(4) . . ?
C15 C14 H14 117.8 . . ?
C13 C14 H14 117.8 . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 C17 120.6(4) . . ?
C16 C15 C17 121.7(3) . . ?
O2 C16 C15 121.4(3) . . ?
O2 C16 C11 120.6(3) . . ?
C15 C16 C11 118.0(3) . . ?
C19 C17 C18 109.8(4) . . ?
C19 C17 C20 107.5(4) . . ?
C18 C17 C20 106.4(3) . . ?
C19 C17 C15 111.8(3) . . ?
C18 C17 C15 109.2(3) . . ?
C20 C17 C15 112.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C38 C21 C23 109.9(4) . . ?
C38 C21 C22 107.3(3) . . ?
C23 C21 C22 106.5(4) . . ?
C38 C21 C2 110.5(3) . . ?
C23 C21 C2 110.2(3) . . ?
C22 C21 C2 112.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C27 109.5(4) . . ?
C25 C24 C4 108.9(4) . . ?
C27 C24 C4 110.5(4) . . ?
C25 C24 C26 110.3(4) . . ?
C27 C24 C26 106.6(4) . . ?
C4 C24 C26 111.1(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 110.0(3) . . ?
C29 C28 C32 111.0(3) . . ?
C31 C28 C32 109.0(3) . . ?
C29 C28 C30 107.3(4) . . ?
C31 C28 C30 107.5(4) . . ?
C32 C28 C30 112.0(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 117.6(4) . . ?
C33 C32 C28 121.7(3) . . ?
C37 C32 C28 120.7(3) . . ?
C32 C33 C34 124.8(4) . . ?
C32 C33 H33 117.6 . . ?
C34 C33 H33 117.6 . . ?
C35 C34 C33 116.4(4) . . ?
C35 C34 C39 123.9(4) . . ?
C33 C34 C39 119.7(4) . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C43 115.9(3) . . ?
C35 C36 C37 120.2(3) . . ?
C43 C36 C37 123.5(3) . . ?
O3 C37 C36 121.8(3) . . ?
O3 C37 C32 119.7(3) . . ?
C36 C37 C32 118.4(3) . . ?
C21 C38 H38A 109.5 . . ?
C21 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C21 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C39 C42 109.3(4) . . ?
C41 C39 C34 110.0(4) . . ?
C42 C39 C34 109.5(4) . . ?
C41 C39 C72 108.7(4) . . ?
C42 C39 C72 108.4(4) . . ?
C34 C39 C72 110.8(4) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 C36 128.3(3) . . ?
N1 C43 H43 115.8 . . ?
C36 C43 H43 115.8 . . ?
C45 C44 C46 119.6(4) . . ?
C45 C44 N1 124.9(4) . . ?
C46 C44 N1 115.6(3) . . ?
C70 C45 C44 120.1(4) . . ?
C70 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
C47 C46 C44 119.7(4) . . ?
C47 C46 N2 123.6(4) . . ?
C44 C46 N2 116.7(3) . . ?
C71 C47 C46 119.9(4) . . ?
C71 C47 H47 120 . . ?
C46 C47 H47 120 . . ?
N2 C48 C49 130.1(4) . . ?
N2 C48 H48 115 . . ?
C49 C48 H48 115 . . ?
C48 C49 C50 124.3(4) . . ?
C48 C49 C54 116.0(3) . . ?
C50 C49 C54 119.5(4) . . ?
O4 C50 C49 121.1(4) . . ?
O4 C50 C51 120.3(3) . . ?
C49 C50 C51 118.6(4) . . ?
C52 C51 C50 118.1(4) . . ?
C52 C51 C55 121.5(4) . . ?
C50 C51 C55 120.3(3) . . ?
C51 C52 C53 124.7(4) . . ?
C51 C52 H52 117.7 . . ?
C53 C52 H52 117.7 . . ?
C54 C53 C52 116.4(4) . . ?
C54 C53 C59 124.0(4) . . ?
C52 C53 C59 119.6(4) . . ?
C53 C54 C49 122.7(4) . . ?
C53 C54 H54 118.6 . . ?
C49 C54 H54 118.6 . . ?
C56 C55 C51 110.1(3) . . ?
C56 C55 C58 107.8(4) . . ?
C51 C55 C58 112.3(4) . . ?
C56 C55 C57 109.8(4) . . ?
C51 C55 C57 110.1(3) . . ?
C58 C55 C57 106.6(4) . . ?
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 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C53 111.5(4) . . ?
C61 C59 C60 108.6(4) . . ?
C53 C59 C60 110.3(3) . . ?
C61 C59 C73 109.0(4) . . ?
C53 C59 C73 108.9(3) . . ?
C60 C59 C73 108.4(4) . . ?
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 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C64 C62 C8 120.8(4) . . ?
C64 C62 H62 119.6 . . ?
C8 C62 H62 119.6 . . ?
C67 C63 C68 122.5(5) . . ?
C67 C63 C13 116.1(5) . . ?
C68 C63 C13 114.3(4) . . ?
C67 C63 C69 94.0(6) . . ?
C68 C63 C69 96.7(5) . . ?
C13 C63 C69 106.5(5) . . ?
C65 C64 C62 119.5(4) . . ?
C65 C64 H64 120.2 . . ?
C62 C64 H64 120.2 . . ?
C64 C65 C66 120.8(4) . . ?
C64 C65 Li1 102.4(3) . 2_666 ?
C66 C65 Li1 86.6(3) . 2_666 ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
Li1 C65 H65 81 2_666 . ?
C65 C66 C9 120.5(4) . . ?
C65 C66 H66 119.7 . . ?
C9 C66 H66 119.7 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 C69 H69A 109.5 . . ?
C63 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C63 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C45 120.1(4) . . ?
C71 C70 H70 119.9 . . ?
C45 C70 H70 119.9 . . ?
C70 C71 C47 120.6(4) . . ?
C70 C71 H71 119.7 . . ?
C47 C71 H71 119.7 . . ?
C39 C72 H72A 109.5 . . ?
C39 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C39 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C59 C73 H73A 109.5 . . ?
C59 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C59 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O3 Bi1 O4 82.66(10) . . ?
O3 Bi1 N1 76.05(10) . . ?
O4 Bi1 N1 125.59(10) . . ?
O3 Bi1 N2 112.72(10) . . ?
O4 Bi1 N2 76.17(10) . . ?
N1 Bi1 N2 67.51(10) . . ?
O3 Bi1 O2 148.63(9) . . ?
O4 Bi1 O2 128.11(9) . . ?
N1 Bi1 O2 87.62(9) . . ?
N2 Bi1 O2 84.27(9) . . ?
O3 Bi1 O1 92.39(9) . . ?
O4 Bi1 O1 126.82(9) . . ?
N1 Bi1 O1 103.81(9) . . ?
N2 Bi1 O1 149.10(9) . . ?
O2 Bi1 O1 65.39(8) . . ?
O3 Bi1 Li1 110.57(13) . . ?
O4 Bi1 Li1 157.39(14) . . ?
N1 Bi1 Li1 76.42(14) . . ?
N2 Bi1 Li1 112.83(14) . . ?
O2 Bi1 Li1 38.58(13) . . ?
O1 Bi1 Li1 37.98(13) . . ?
O1 Li1 O2 90.8(3) . . ?
O1 Li1 N4 157.4(4) . . ?
O2 Li1 N4 89.0(3) . . ?
O1 Li1 N3 89.0(3) . . ?
O2 Li1 N3 149.9(4) . . ?
N4 Li1 N3 80.1(3) . . ?
O1 Li1 C65 108.0(3) . 2_666 ?
O2 Li1 C65 101.9(3) . 2_666 ?
N4 Li1 C65 94.1(3) . 2_666 ?
N3 Li1 C65 106.8(3) . 2_666 ?
O1 Li1 Bi1 57.53(18) . . ?
O2 Li1 Bi1 51.83(17) . . ?
N4 Li1 Bi1 106.0(3) . . ?
N3 Li1 Bi1 104.3(3) . . ?
C65 Li1 Bi1 145.3(3) 2_666 . ?
C43 N1 C44 121.2(3) . . ?
C43 N1 Bi1 123.4(2) . . ?
C44 N1 Bi1 115.4(2) . . ?
C48 N2 C46 119.0(3) . . ?
C48 N2 Bi1 127.4(3) . . ?
C46 N2 Bi1 113.5(2) . . ?
C7 N3 C8 120.8(3) . . ?
C7 N3 Li1 125.8(3) . . ?
C8 N3 Li1 113.3(3) . . ?
C10 N4 C9 121.3(3) . . ?
C10 N4 Li1 124.9(3) . . ?
C9 N4 Li1 113.8(3) . . ?
C1 O1 Li1 128.0(3) . . ?
C1 O1 Bi1 128.3(2) . . ?
Li1 O1 Bi1 84.5(2) . . ?
C16 O2 Li1 126.6(3) . . ?
C16 O2 Bi1 131.4(2) . . ?
Li1 O2 Bi1 89.6(2) . . ?
C37 O3 Bi1 129.6(2) . . ?
C50 O4 Bi1 139.2(2) . . ?
Cl1C C1A Cl2A 106.1(4) . . ?
Cl1C C1A H1A1 110.5 . . ?
Cl2A C1A H1A1 110.5 . . ?
Cl1C C1A H1A2 110.5 . . ?
Cl2A C1A H1A2 110.5 . . ?
H1A1 C1A H1A2 108.7 . . ?

_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_CBD089
_database_code_depnum_ccdc_archive 'CCDC 1044023'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_date             2014-12-29T13:29:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C51 H70 Li2 N2 O4'
_chemical_formula_weight         788.97
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.1780(2)
_cell_length_b                   12.9818(2)
_cell_length_c                   25.0542(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.7000(10)
_cell_angle_gamma                90
_cell_volume                     4931.14(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9079
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25.03
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_ub_11      -0.049398
_diffrn_orient_matrix_ub_12      -0.050998
_diffrn_orient_matrix_ub_13      -0.000283
_diffrn_orient_matrix_ub_21      0.038269
_diffrn_orient_matrix_ub_22      -0.052052
_diffrn_orient_matrix_ub_23      -0.017057
_diffrn_orient_matrix_ub_31      0.021114
_diffrn_orient_matrix_ub_32      -0.024971
_diffrn_orient_matrix_ub_33      0.036133
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_number            51344
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_theta_min         1.343
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_number_total             17225
_reflns_number_gt                12007
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.1370P)²+2.5895P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17225
_refine_ls_number_parameters     1189
_refine_ls_number_restraints     371
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.2449
_refine_ls_wR_factor_gt          0.2179
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 4666 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(4)
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1C C 0.4012(6) 0.6568(6) 0.2137(3) 0.141(4) Uani 1 d A 1
H1C H 0.3652 0.6667 0.2433 0.169 Uiso 1 calc A 1
C2C C 0.3633(4) 0.6275(5) 0.1644(4) 0.125(4) Uani 1 d A 1
H2C H 0.3014 0.6174 0.1603 0.15 Uiso 1 calc A 1
C3C C 0.4161(5) 0.6131(5) 0.1212(3) 0.093(3) Uani 1 d A 1
H3C H 0.3902 0.5931 0.0875 0.112 Uiso 1 calc A 1
C4C C 0.5067(5) 0.6280(5) 0.1272(3) 0.105(3) Uani 1 d A 1
C5C C 0.5446(4) 0.6573(5) 0.1764(4) 0.125(4) Uani 1 d A 1
H5C H 0.6065 0.6674 0.1806 0.15 Uiso 1 calc A 1
C6C C 0.4918(6) 0.6717(5) 0.2197(3) 0.139(4) Uani 1 d A 1
H6C H 0.5177 0.6917 0.2534 0.167 Uiso 1 calc A 1
C7C C 0.5597(9) 0.6130(10) 0.0870(6) 0.129(4) Uani 1 d A 1
H7C1 H 0.5371 0.556 0.0647 0.194 Uiso 1 calc A 1
H7C2 H 0.6191 0.5963 0.1013 0.194 Uiso 1 calc A 1
H7C3 H 0.5618 0.6758 0.0654 0.194 Uiso 1 calc A 1
C1D C 0.9264(7) 0.6790(6) 0.7075(3) 0.165(5) Uani 1 d B 2
H1D H 0.8932 0.7027 0.7362 0.198 Uiso 1 calc B 2
C2D C 0.8841(5) 0.6311(6) 0.6638(4) 0.144(4) Uani 1 d B 2
H2D H 0.8219 0.622 0.6627 0.173 Uiso 1 calc B 2
C3D C 0.9327(6) 0.5964(5) 0.6217(3) 0.096(3) Uani 1 d B 2
H3D H 0.9037 0.5637 0.5918 0.115 Uiso 1 calc B 2
C4D C 1.0236(6) 0.6097(6) 0.6233(3) 0.121(4) Uani 1 d B 2
C5D C 1.0660(5) 0.6576(6) 0.6670(4) 0.137(4) Uani 1 d B 2
H5D H 1.1282 0.6667 0.668 0.165 Uiso 1 calc B 2
C6D C 1.0174(8) 0.6923(6) 0.7091(3) 0.146(5) Uani 1 d B 2
H6D H 1.0464 0.7251 0.7389 0.176 Uiso 1 calc B 2
C7D C 1.0661(12) 0.5771(12) 0.5822(6) 0.172(6) Uani 1 d B 2
H7D1 H 1.0638 0.6299 0.5542 0.258 Uiso 1 calc B 2
H7D2 H 1.0386 0.5137 0.5683 0.258 Uiso 1 calc B 2
H7D3 H 1.1277 0.5633 0.5934 0.258 Uiso 1 calc B 2
O8A O 0.1767(3) 0.7865(4) 0.0139(2) 0.0655(13) Uani 0.60(4) d C 3
C1A C 0.257(2) 0.7839(18) 0.0441(15) 0.110(12) Uani 0.60(4) d C 3
H1A1 H 0.3064 0.7706 0.0206 0.133 Uiso 0.60(4) calc C 3
H1A2 H 0.256 0.7286 0.0713 0.133 Uiso 0.60(4) calc C 3
C2A C 0.267(2) 0.8820(18) 0.0693(12) 0.109(8) Uani 0.60(4) d C 3
H2A1 H 0.3304 0.9003 0.0749 0.131 Uiso 0.60(4) calc C 3
H2A2 H 0.239 0.8833 0.1041 0.131 Uiso 0.60(4) calc C 3
C3A C 0.223(2) 0.9499(14) 0.0316(11) 0.121(10) Uani 0.60(4) d C 3
H3A1 H 0.2663 0.9786 0.007 0.145 Uiso 0.60(4) calc C 3
H3A2 H 0.1961 1.0078 0.0505 0.145 Uiso 0.60(4) calc C 3
C4A C 0.1552(18) 0.8909(12) 0.0013(13) 0.084(8) Uani 0.60(4) d C 3
H4A1 H 0.0956 0.9087 0.0128 0.1 Uiso 0.60(4) calc C 3
H4A2 H 0.1578 0.9038 -0.0376 0.1 Uiso 0.60(4) calc C 3
O8B O 0.1767(3) 0.7865(4) 0.0139(2) 0.0655(13) Uani 0.40(4) d C 4
C1B C 0.239(2) 0.765(2) 0.0559(15) 0.063(7) Uani 0.40(4) d C 4
H1B1 H 0.2773 0.7074 0.0453 0.075 Uiso 0.40(4) calc C 4
H1B2 H 0.2076 0.7425 0.0878 0.075 Uiso 0.40(4) calc C 4
C2B C 0.291(3) 0.852(3) 0.0687(16) 0.103(13) Uani 0.40(4) d C 4
H2B1 H 0.3544 0.8347 0.0701 0.124 Uiso 0.40(4) calc C 4
H2B2 H 0.2755 0.8815 0.1035 0.124 Uiso 0.40(4) calc C 4
C3B C 0.270(3) 0.924(3) 0.0256(15) 0.104(12) Uani 0.40(4) d C 4
H3B1 H 0.313 0.9183 -0.0025 0.125 Uiso 0.40(4) calc C 4
H3B2 H 0.27 0.9956 0.0391 0.125 Uiso 0.40(4) calc C 4
C4B C 0.182(2) 0.8962(14) 0.0043(13) 0.058(7) Uani 0.40(4) d C 4
H4B1 H 0.1357 0.9336 0.0231 0.07 Uiso 0.40(4) calc C 4
H4B2 H 0.1751 0.9116 -0.0344 0.07 Uiso 0.40(4) calc C 4
O7A O 0.0999(3) 0.4818(4) -0.1484(2) 0.0717(14) Uani 0.66(4) d D 5
C5A C 0.0341(15) 0.512(2) -0.1878(12) 0.104(7) Uani 0.66(4) d D 5
H5A1 H 0.0587 0.5151 -0.2237 0.125 Uiso 0.66(4) calc D 5
H5A2 H 0.0099 0.581 -0.1793 0.125 Uiso 0.66(4) calc D 5
C6A C -0.035(2) 0.432(2) -0.1856(18) 0.187(15) Uani 0.66(4) d D 5
H6A1 H -0.0929 0.4649 -0.1818 0.224 Uiso 0.66(4) calc D 5
H6A2 H -0.0369 0.392 -0.2192 0.224 Uiso 0.66(4) calc D 5
C7A C -0.0155(15) 0.365(2) -0.1412(16) 0.145(9) Uani 0.66(4) d D 5
H7A1 H -0.0619 0.3707 -0.1149 0.174 Uiso 0.66(4) calc D 5
H7A2 H -0.0125 0.2927 -0.1534 0.174 Uiso 0.66(4) calc D 5
C8A C 0.0665(18) 0.397(2) -0.1183(15) 0.146(14) Uani 0.66(4) d D 5
H8A1 H 0.1088 0.3386 -0.1184 0.175 Uiso 0.66(4) calc D 5
H8A2 H 0.0597 0.4179 -0.0808 0.175 Uiso 0.66(4) calc D 5
O7B O 0.0999(3) 0.4818(4) -0.1484(2) 0.0717(14) Uani 0.34(4) d D 6
C5B C 0.0151(18) 0.508(4) -0.175(2) 0.081(11) Uani 0.34(4) d D 6
H5B1 H 0.0053 0.5835 -0.1739 0.097 Uiso 0.34(4) calc D 6
H5B2 H 0.0124 0.4846 -0.2122 0.097 Uiso 0.34(4) calc D 6
C6B C -0.0506(17) 0.455(3) -0.144(2) 0.106(14) Uani 0.34(4) d D 6
H6B1 H -0.0962 0.4235 -0.1686 0.128 Uiso 0.34(4) calc D 6
H6B2 H -0.0797 0.5038 -0.1203 0.128 Uiso 0.34(4) calc D 6
C7B C -0.004(3) 0.374(4) -0.112(3) 0.14(2) Uani 0.34(4) d D 6
H7B1 H -0.0174 0.3807 -0.0742 0.164 Uiso 0.34(4) calc D 6
H7B2 H -0.0229 0.305 -0.125 0.164 Uiso 0.34(4) calc D 6
C8B C 0.086(2) 0.388(2) -0.1190(17) 0.079(9) Uani 0.34(4) d D 6
H8B1 H 0.1098 0.3291 -0.1386 0.095 Uiso 0.34(4) calc D 6
H8B2 H 0.1178 0.3925 -0.0836 0.095 Uiso 0.34(4) calc D 6
O3A O 0.5428(4) 0.4994(4) 0.3919(2) 0.0771(15) Uani 0.40(3) d E 7
C9A C 0.560(3) 0.496(3) 0.3353(8) 0.138(12) Uani 0.40(3) d E 7
H9A1 H 0.6156 0.4596 0.3278 0.166 Uiso 0.40(3) calc E 7
H9A2 H 0.5589 0.5648 0.3182 0.166 Uiso 0.40(3) calc E 7
C10A C 0.474(3) 0.429(3) 0.3208(15) 0.138(15) Uani 0.40(3) d E 7
H10A H 0.4187 0.4649 0.3296 0.166 Uiso 0.40(3) calc E 7
H10B H 0.47 0.4067 0.2829 0.166 Uiso 0.40(3) calc E 7
C11A C 0.494(3) 0.346(2) 0.3565(14) 0.118(11) Uani 0.40(3) d E 7
H11A H 0.5218 0.2883 0.3374 0.142 Uiso 0.40(3) calc E 7
H11B H 0.4405 0.3202 0.3729 0.142 Uiso 0.40(3) calc E 7
C12A C 0.5590(16) 0.3906(13) 0.3990(9) 0.071(7) Uani 0.40(3) d E 7
H12A H 0.5452 0.3674 0.4353 0.085 Uiso 0.40(3) calc E 7
H12B H 0.6208 0.3724 0.392 0.085 Uiso 0.40(3) calc E 7
O3B O 0.5428(4) 0.4994(4) 0.3919(2) 0.0771(15) Uani 0.60(3) d E 8
C9B C 0.5009(13) 0.5198(11) 0.3419(6) 0.078(5) Uani 0.60(3) d E 8
H9B1 H 0.5344 0.5712 0.3218 0.094 Uiso 0.60(3) calc E 8
H9B2 H 0.4403 0.5459 0.3459 0.094 Uiso 0.60(3) calc E 8
C10B C 0.4994(19) 0.4122(16) 0.3125(9) 0.102(7) Uani 0.60(3) d E 8
H10C H 0.4394 0.3822 0.3111 0.123 Uiso 0.60(3) calc E 8
H10D H 0.5195 0.4188 0.2757 0.123 Uiso 0.60(3) calc E 8
C11B C 0.558(2) 0.3519(16) 0.3439(8) 0.124(8) Uani 0.60(3) d E 8
H11C H 0.6185 0.3578 0.3314 0.149 Uiso 0.60(3) calc E 8
H11D H 0.5398 0.2786 0.3426 0.149 Uiso 0.60(3) calc E 8
C12B C 0.553(3) 0.3941(13) 0.3997(9) 0.141(12) Uani 0.60(3) d E 8
H12C H 0.5017 0.365 0.4177 0.17 Uiso 0.60(3) calc E 8
H12D H 0.6073 0.3787 0.4214 0.17 Uiso 0.60(3) calc E 8
O4A O 0.7706(4) 0.8053(4) 0.4923(2) 0.0906(18) Uani 0.475(16) d F 9
C13A C 0.787(6) 0.780(6) 0.5479(8) 0.096(3) Uani 0.475(16) d F 9
H13A H 0.8434 0.811 0.5616 0.115 Uiso 0.475(16) calc F 9
H13B H 0.7898 0.7049 0.5531 0.115 Uiso 0.475(16) calc F 9
C14A C 0.711(2) 0.8253(18) 0.5760(9) 0.117(5) Uani 0.475(16) d F 9
H14A H 0.723 0.8329 0.615 0.141 Uiso 0.475(16) calc F 9
H14B H 0.6549 0.7889 0.5682 0.141 Uiso 0.475(16) calc F 9
C15A C 0.721(2) 0.9359(18) 0.5420(11) 0.133(7) Uani 0.475(16) d F 9
H15A H 0.6665 0.9778 0.5447 0.16 Uiso 0.475(16) calc F 9
H15B H 0.7714 0.9764 0.5568 0.16 Uiso 0.475(16) calc F 9
C16A C 0.732(3) 0.913(2) 0.4937(10) 0.120(9) Uani 0.475(16) d F 9
H16A H 0.7725 0.9624 0.4778 0.144 Uiso 0.475(16) calc F 9
H16B H 0.6749 0.9146 0.4729 0.144 Uiso 0.475(16) calc F 9
O4B O 0.7706(4) 0.8053(4) 0.4923(2) 0.0906(18) Uani 0.525(16) d F 10
C13B C 0.788(6) 0.779(5) 0.5467(7) 0.096(3) Uani 0.525(16) d F 10
H13C H 0.8514 0.7618 0.5532 0.115 Uiso 0.525(16) calc F 10
H13D H 0.752 0.7199 0.557 0.115 Uiso 0.525(16) calc F 10
C14B C 0.7655(18) 0.8717(19) 0.5773(8) 0.117(5) Uani 0.525(16) d F 10
H14C H 0.8127 0.9245 0.5782 0.141 Uiso 0.525(16) calc F 10
H14D H 0.7484 0.8554 0.614 0.141 Uiso 0.525(16) calc F 10
C15B C 0.6787(18) 0.904(2) 0.5362(10) 0.133(7) Uani 0.525(16) d F 10
H15C H 0.6271 0.8604 0.544 0.16 Uiso 0.525(16) calc F 10
H15D H 0.6628 0.9767 0.5414 0.16 Uiso 0.525(16) calc F 10
C16B C 0.700(2) 0.889(2) 0.4904(9) 0.120(9) Uani 0.525(16) d F 10
H16C H 0.723 0.9537 0.4753 0.144 Uiso 0.525(16) calc F 10
H16D H 0.6478 0.867 0.4679 0.144 Uiso 0.525(16) calc F 10
C40 C 0.2474(3) 0.5037(4) -0.00590(19) 0.0286(11) Uani 1 d . .
C41 C 0.3308(3) 0.4560(4) -0.0104(2) 0.0308(12) Uani 1 d . .
C42 C 0.3635(3) 0.3914(4) 0.0302(2) 0.0349(13) Uani 1 d . .
H42 H 0.4179 0.3574 0.0252 0.042 Uiso 1 calc . .
C43 C 0.3219(3) 0.3732(4) 0.0776(2) 0.0323(12) Uani 1 d . .
C44 C 0.2424(3) 0.4231(4) 0.0829(2) 0.0295(11) Uani 1 d . .
H44 H 0.2133 0.4153 0.1155 0.035 Uiso 1 calc . .
C45 C 0.2026(3) 0.4846(4) 0.04252(19) 0.0281(11) Uani 1 d . .
C46 C 0.1145(3) 0.5227(4) 0.0520(2) 0.0309(12) Uani 1 d . .
H46 H 0.0884 0.5006 0.0838 0.037 Uiso 1 calc . .
C47 C -0.0172(3) 0.6136(4) 0.0329(2) 0.0296(11) Uani 1 d . .
C48 C -0.0642(3) 0.5811(4) 0.0768(2) 0.0338(12) Uani 1 d . .
H48 H -0.0378 0.5339 0.1017 0.041 Uiso 1 calc . .
C49 C -0.1486(4) 0.6173(4) 0.0841(2) 0.0390(13) Uani 1 d . .
H49 H -0.1799 0.5951 0.1139 0.047 Uiso 1 calc . .
C50 C -0.1874(4) 0.6862(5) 0.0476(2) 0.0411(14) Uani 1 d . .
H50 H -0.2454 0.7107 0.0526 0.049 Uiso 1 calc . .
C51 C -0.1423(3) 0.7196(4) 0.0040(2) 0.0340(12) Uani 1 d . .
H51 H -0.1693 0.7675 -0.0203 0.041 Uiso 1 calc . .
C52 C -0.0569(3) 0.6829(4) -0.0044(2) 0.0298(11) Uani 1 d . .
C53 C -0.0399(3) 0.7533(4) -0.0897(2) 0.0305(12) Uani 1 d . .
H53 H -0.1025 0.7527 -0.0938 0.037 Uiso 1 calc . .
C54 C 0.0084(3) 0.7982(4) -0.13266(19) 0.0275(11) Uani 1 d . .
C55 C 0.1004(3) 0.7830(4) -0.13821(19) 0.0300(11) Uani 1 d . .
C56 C 0.1425(3) 0.8452(5) -0.1765(2) 0.0372(13) Uani 1 d . .
C57 C 0.0920(4) 0.9145(5) -0.2072(2) 0.0395(13) Uani 1 d . .
H57 H 0.1212 0.9575 -0.2314 0.047 Uiso 1 calc . .
C58 C -0.0008(3) 0.9246(4) -0.2045(2) 0.0357(12) Uani 1 d . .
C59 C -0.0390(3) 0.8645(4) -0.16781(19) 0.0330(12) Uani 1 d . .
H59 H -0.1013 0.8675 -0.1658 0.04 Uiso 1 calc . .
C61 C 0.3627(3) 0.2998(5) 0.1196(2) 0.0417(14) Uani 1 d . .
C62 C 0.3572(5) 0.1902(5) 0.0970(3) 0.067(2) Uani 1 d . .
H62A H 0.2953 0.1691 0.0928 0.101 Uiso 1 calc . .
H62B H 0.389 0.1429 0.1216 0.101 Uiso 1 calc . .
H62C H 0.384 0.1884 0.0622 0.101 Uiso 1 calc . .
C63 C 0.4595(4) 0.3259(6) 0.1321(3) 0.0571(18) Uani 1 d . .
H63A H 0.4915 0.3244 0.099 0.086 Uiso 1 calc . .
H63B H 0.4852 0.2753 0.1573 0.086 Uiso 1 calc . .
H63C H 0.4639 0.3948 0.1479 0.086 Uiso 1 calc . .
C64 C 0.3149(4) 0.3034(7) 0.1720(3) 0.066(2) Uani 1 d . .
H64A H 0.3151 0.3742 0.1856 0.099 Uiso 1 calc . .
H64B H 0.345 0.2582 0.1983 0.099 Uiso 1 calc . .
H64C H 0.2538 0.2802 0.1656 0.099 Uiso 1 calc . .
C65 C 0.3848(3) 0.4761(5) -0.0604(2) 0.0405(14) Uani 1 d . .
C66 C 0.4779(4) 0.4273(7) -0.0555(3) 0.0599(19) Uani 1 d . .
H66A H 0.4725 0.3522 -0.0533 0.09 Uiso 1 calc . .
H66B H 0.5094 0.4531 -0.0232 0.09 Uiso 1 calc . .
H66C H 0.5108 0.4456 -0.0869 0.09 Uiso 1 calc . .
C67 C 0.3369(4) 0.4294(6) -0.1098(2) 0.0513(16) Uani 1 d . .
H67A H 0.3353 0.3543 -0.1063 0.077 Uiso 1 calc . .
H67B H 0.3682 0.4479 -0.1418 0.077 Uiso 1 calc . .
H67C H 0.2765 0.4562 -0.113 0.077 Uiso 1 calc . .
C68 C 0.3987(4) 0.5914(6) -0.0678(3) 0.0553(18) Uani 1 d . .
H68A H 0.4284 0.6036 -0.1011 0.083 Uiso 1 calc . .
H68B H 0.4352 0.6183 -0.0376 0.083 Uiso 1 calc . .
H68C H 0.3415 0.6265 -0.0694 0.083 Uiso 1 calc . .
C69 C -0.0509(4) 1.0021(5) -0.2405(2) 0.0468(15) Uani 1 d . .
C70 C -0.1467(6) 0.9992(11) -0.2348(5) 0.140(6) Uani 1 d . .
H70A H -0.1764 1.0323 -0.2659 0.21 Uiso 1 calc . .
H70B H -0.1614 1.0359 -0.2023 0.21 Uiso 1 calc . .
H70C H -0.1662 0.9274 -0.2326 0.21 Uiso 1 calc . .
C71 C -0.0185(9) 1.1100(8) -0.2261(6) 0.139(5) Uani 1 d . .
H71A H -0.0623 1.1608 -0.2389 0.209 Uiso 1 calc . .
H71B H 0.0375 1.123 -0.2429 0.209 Uiso 1 calc . .
H71C H -0.0096 1.1157 -0.1872 0.209 Uiso 1 calc . .
C72 C -0.0332(8) 0.9812(10) -0.2977(3) 0.132(5) Uani 1 d . .
H72A H -0.0593 0.9149 -0.3084 0.197 Uiso 1 calc . .
H72B H 0.0306 0.9791 -0.302 0.197 Uiso 1 calc . .
H72C H -0.0593 1.0361 -0.3202 0.197 Uiso 1 calc . .
C73 C 0.2436(4) 0.8392(6) -0.1817(3) 0.0515(17) Uani 1 d . .
C74 C 0.2904(4) 0.8618(6) -0.1282(3) 0.0619(19) Uani 1 d . .
H74A H 0.2739 0.9307 -0.1162 0.093 Uiso 1 calc . .
H74B H 0.3543 0.8589 -0.132 0.093 Uiso 1 calc . .
H74C H 0.2733 0.8105 -0.102 0.093 Uiso 1 calc . .
C75 C 0.2679(4) 0.7318(7) -0.2022(3) 0.064(2) Uani 1 d . .
H75A H 0.3316 0.7285 -0.2067 0.096 Uiso 1 calc . .
H75B H 0.2364 0.719 -0.2366 0.096 Uiso 1 calc . .
H75C H 0.2512 0.6796 -0.1763 0.096 Uiso 1 calc . .
C76 C 0.2761(4) 0.9187(8) -0.2218(4) 0.090(3) Uani 1 d . .
H76A H 0.2561 0.9875 -0.2119 0.135 Uiso 1 calc . .
H76B H 0.2523 0.9017 -0.2578 0.135 Uiso 1 calc . .
H76C H 0.3407 0.9175 -0.2213 0.135 Uiso 1 calc . .
Li3 Li 0.1268(6) 0.6777(8) -0.0336(4) 0.042(2) Uani 1 d . .
Li4 Li 0.1731(7) 0.5792(8) -0.1115(4) 0.054(3) Uani 1 d . .
N3 N 0.0698(3) 0.5828(3) 0.02156(17) 0.0317(10) Uani 1 d . .
N4 N -0.0054(3) 0.7145(3) -0.04675(17) 0.0290(9) Uani 1 d . .
O5 O 0.2117(2) 0.5614(3) -0.04345(14) 0.0364(9) Uani 1 d . .
O6 O 0.1444(2) 0.7155(3) -0.10913(14) 0.0358(9) Uani 1 d . .
C1 C 0.7528(3) 0.5046(4) 0.4946(2) 0.0314(11) Uani 1 d . .
C2 C 0.8311(3) 0.4454(4) 0.4884(2) 0.0343(12) Uani 1 d . .
C3 C 0.8591(3) 0.3773(4) 0.5288(2) 0.0378(13) Uani 1 d . .
H3 H 0.9088 0.335 0.5229 0.045 Uiso 1 calc . .
C4 C 0.8184(3) 0.3674(4) 0.5775(2) 0.0361(13) Uani 1 d . .
C5 C 0.7449(3) 0.4267(4) 0.5840(2) 0.0331(12) Uani 1 d . .
H5 H 0.7175 0.4245 0.6173 0.04 Uiso 1 calc . .
C6 C 0.7086(3) 0.4904(4) 0.5436(2) 0.0299(11) Uani 1 d . .
C7 C 0.4858(3) 0.6101(4) 0.5303(2) 0.0328(12) Uani 1 d . .
C8 C 0.4403(4) 0.5777(5) 0.5752(2) 0.0412(14) Uani 1 d . .
H8 H 0.4677 0.5311 0.6 0.049 Uiso 1 calc . .
C9 C 0.3560(4) 0.6135(5) 0.5833(2) 0.0462(15) Uani 1 d . .
H9 H 0.3252 0.5904 0.6132 0.055 Uiso 1 calc . .
C10 C 0.3167(4) 0.6831(5) 0.5476(2) 0.0467(15) Uani 1 d . .
H10 H 0.2591 0.7078 0.5535 0.056 Uiso 1 calc . .
C11 C 0.3607(4) 0.7174(4) 0.5032(2) 0.0410(14) Uani 1 d . .
H11 H 0.3332 0.7654 0.4792 0.049 Uiso 1 calc . .
C12 C 0.4457(3) 0.6805(4) 0.4944(2) 0.0318(12) Uani 1 d . .
C13 C 0.4678(3) 0.7724(4) 0.4149(2) 0.0326(12) Uani 1 d . .
H13 H 0.4108 0.8006 0.4192 0.039 Uiso 1 calc . .
C14 C 0.5149(3) 0.8070(4) 0.3693(2) 0.0295(11) Uani 1 d . .
C15 C 0.4683(3) 0.8740(4) 0.3343(2) 0.0328(12) Uani 1 d . .
H15 H 0.4082 0.8879 0.3405 0.039 Uiso 1 calc . .
C16 C 0.5049(3) 0.9204(4) 0.2915(2) 0.0345(12) Uani 1 d . .
C17 C 0.5920(4) 0.8940(5) 0.2830(2) 0.0408(14) Uani 1 d . .
H17 H 0.6188 0.9244 0.2533 0.049 Uiso 1 calc . .
C18 C 0.6426(4) 0.8265(4) 0.3147(2) 0.0384(13) Uani 1 d . .
C19 C 0.6048(3) 0.7818(4) 0.36040(19) 0.0294(11) Uani 1 d . .
C21 C 0.8545(4) 0.2898(5) 0.6191(3) 0.0529(17) Uani 1 d . .
C22 C 0.8388(6) 0.1795(6) 0.5952(4) 0.088(3) Uani 1 d . .
H22A H 0.8697 0.1731 0.5619 0.131 Uiso 1 calc . .
H22B H 0.7754 0.1687 0.5879 0.131 Uiso 1 calc . .
H22C H 0.8614 0.1278 0.6208 0.131 Uiso 1 calc . .
C23 C 0.8089(5) 0.2991(9) 0.6712(3) 0.103(4) Uani 1 d . .
H23A H 0.8317 0.2463 0.6962 0.154 Uiso 1 calc . .
H23B H 0.7452 0.2894 0.6647 0.154 Uiso 1 calc . .
H23C H 0.8201 0.3675 0.6866 0.154 Uiso 1 calc . .
C24 C 0.9524(4) 0.3013(6) 0.6301(3) 0.063(2) Uani 1 d . .
H24A H 0.983 0.29 0.597 0.095 Uiso 1 calc . .
H24B H 0.9726 0.2506 0.6569 0.095 Uiso 1 calc . .
H24C H 0.9652 0.3709 0.6435 0.095 Uiso 1 calc . .
C25 C 0.8824(3) 0.4554(5) 0.4367(2) 0.0424(14) Uani 1 d . .
C26 C 0.9654(4) 0.3872(6) 0.4378(3) 0.065(2) Uani 1 d . .
H26A H 0.9488 0.3154 0.444 0.098 Uiso 1 calc . .
H26B H 1.0067 0.4102 0.4666 0.098 Uiso 1 calc . .
H26C H 0.9935 0.3927 0.4035 0.098 Uiso 1 calc . .
C27 C 0.8235(4) 0.4242(6) 0.3878(2) 0.0537(16) Uani 1 d . .
H27A H 0.857 0.4305 0.3555 0.08 Uiso 1 calc . .
H27B H 0.7719 0.4696 0.385 0.08 Uiso 1 calc . .
H27C H 0.8041 0.3528 0.3919 0.08 Uiso 1 calc . .
C28 C 0.9142(4) 0.5664(6) 0.4308(3) 0.0538(17) Uani 1 d . .
H28A H 0.9458 0.5881 0.4639 0.081 Uiso 1 calc . .
H28B H 0.8634 0.6117 0.4235 0.081 Uiso 1 calc . .
H28C H 0.9539 0.5705 0.4011 0.081 Uiso 1 calc . .
C29 C 0.7391(4) 0.8025(6) 0.3017(3) 0.058(2) Uani 1 d . .
C30 C 0.8005(4) 0.8472(7) 0.3460(3) 0.078(2) Uani 1 d . .
H30A H 0.797 0.9225 0.3453 0.117 Uiso 1 calc . .
H30B H 0.8613 0.8256 0.3404 0.117 Uiso 1 calc . .
H30C H 0.7827 0.8219 0.3808 0.117 Uiso 1 calc . .
C31 C 0.7528(5) 0.6860(6) 0.2964(3) 0.069(2) Uani 1 d . .
H31A H 0.7314 0.6512 0.3279 0.104 Uiso 1 calc . .
H31B H 0.8157 0.6715 0.2934 0.104 Uiso 1 calc . .
H31C H 0.72 0.661 0.2643 0.104 Uiso 1 calc . .
C32 C 0.7647(5) 0.8514(9) 0.2490(3) 0.097(3) Uani 1 d . .
H32A H 0.7234 0.8288 0.2201 0.145 Uiso 1 calc . .
H32B H 0.8246 0.83 0.2411 0.145 Uiso 1 calc . .
H32C H 0.7625 0.9266 0.2521 0.145 Uiso 1 calc . .
C33 C 0.4543(4) 0.9951(5) 0.2539(2) 0.0469(15) Uani 1 d . .
C34 C 0.4377(6) 0.9431(7) 0.1998(3) 0.080(3) Uani 1 d . .
H34A H 0.3982 0.8841 0.2037 0.119 Uiso 1 calc . .
H34B H 0.4939 0.9192 0.1865 0.119 Uiso 1 calc . .
H34C H 0.4105 0.9925 0.1745 0.119 Uiso 1 calc . .
C35 C 0.5110(7) 1.0923(7) 0.2466(5) 0.116(4) Uani 1 d . .
H35A H 0.4811 1.1381 0.2204 0.174 Uiso 1 calc . .
H35B H 0.5686 1.0724 0.2338 0.174 Uiso 1 calc . .
H35C H 0.5192 1.1282 0.2809 0.174 Uiso 1 calc . .
C36 C 0.3666(5) 1.0254(9) 0.2733(3) 0.095(3) Uani 1 d . .
H36A H 0.3311 0.9635 0.2787 0.143 Uiso 1 calc . .
H36B H 0.3363 1.07 0.2468 0.143 Uiso 1 calc . .
H36C H 0.3748 1.0626 0.3072 0.143 Uiso 1 calc . .
C37 C 0.6234(3) 0.5369(4) 0.5529(2) 0.0326(12) Uani 1 d . .
H37 H 0.606 0.5393 0.5888 0.039 Uiso 1 calc . .
Li1 Li 0.5993(7) 0.6079(8) 0.4385(4) 0.050(3) Uani 1 d . .
Li2 Li 0.7405(8) 0.7011(9) 0.4403(5) 0.062(3) Uani 1 d . .
N1 N 0.5707(3) 0.5742(3) 0.51763(17) 0.0322(10) Uani 1 d . .
N2 N 0.4959(3) 0.7073(4) 0.45004(18) 0.0354(10) Uani 1 d . .
O1 O 0.7228(2) 0.5682(3) 0.45794(15) 0.0396(9) Uani 1 d . .
O2 O 0.6488(2) 0.7199(3) 0.39270(14) 0.0385(9) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1C C2C 1.39 . ?
C1C C6C 1.39 . ?
C1C H1C 0.95 . ?
C2C C3C 1.39 . ?
C2C H2C 0.95 . ?
C3C C4C 1.39 . ?
C3C H3C 0.95 . ?
C4C C7C 1.332(14) . ?
C4C C5C 1.39 . ?
C5C C6C 1.39 . ?
C5C H5C 0.95 . ?
C6C H6C 0.95 . ?
C7C H7C1 0.98 . ?
C7C H7C2 0.98 . ?
C7C H7C3 0.98 . ?
C1D C2D 1.39 . ?
C1D C6D 1.39 . ?
C1D H1D 0.95 . ?
C2D C3D 1.39 . ?
C2D H2D 0.95 . ?
C3D C4D 1.39 . ?
C3D H3D 0.95 . ?
C4D C7D 1.309(17) . ?
C4D C5D 1.39 . ?
C5D C6D 1.39 . ?
C5D H5D 0.95 . ?
C6D H6D 0.95 . ?
C7D H7D1 0.98 . ?
C7D H7D2 0.98 . ?
C7D H7D3 0.98 . ?
O8A C1A 1.404(15) . ?
O8A C4A 1.426(14) . ?
O8A Li3 1.974(11) . ?
C1A C2A 1.43(2) . ?
C1A H1A1 0.99 . ?
C1A H1A2 0.99 . ?
C2A C3A 1.43(2) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
C3A C4A 1.469(19) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C1B C2B 1.41(2) . ?
C1B H1B1 0.99 . ?
C1B H1B2 0.99 . ?
C2B C3B 1.45(2) . ?
C2B H2B1 0.99 . ?
C2B H2B2 0.99 . ?
C3B C4B 1.46(2) . ?
C3B H3B1 0.99 . ?
C3B H3B2 0.99 . ?
C4B H4B1 0.99 . ?
C4B H4B2 0.99 . ?
O7A C5A 1.428(13) . ?
O7A C8A 1.443(16) . ?
O7A Li4 1.894(13) . ?
C5A C6A 1.48(3) . ?
C5A H5A1 0.99 . ?
C5A H5A2 0.99 . ?
C6A C7A 1.43(3) . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C7A C8A 1.41(2) . ?
C7A H7A1 0.99 . ?
C7A H7A2 0.99 . ?
C8A H8A1 0.99 . ?
C8A H8A2 0.99 . ?
C5B C6B 1.46(3) . ?
C5B H5B1 0.99 . ?
C5B H5B2 0.99 . ?
C6B C7B 1.47(3) . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C7B C8B 1.40(3) . ?
C7B H7B1 0.99 . ?
C7B H7B2 0.99 . ?
C8B H8B1 0.99 . ?
C8B H8B2 0.99 . ?
O3A C12A 1.444(18) . ?
O3A C9A 1.46(2) . ?
O3A Li1 1.995(13) . ?
C9A C10A 1.61(3) . ?
C9A H9A1 0.99 . ?
C9A H9A2 0.99 . ?
C10A C11A 1.43(3) . ?
C10A H10A 0.99 . ?
C10A H10B 0.99 . ?
C11A C12A 1.53(2) . ?
C11A H11A 0.99 . ?
C11A H11B 0.99 . ?
C12A H12A 0.99 . ?
C12A H12B 0.99 . ?
C9B C10B 1.58(2) . ?
C9B H9B1 0.99 . ?
C9B H9B2 0.99 . ?
C10B C11B 1.40(2) . ?
C10B H10C 0.99 . ?
C10B H10D 0.99 . ?
C11B C12B 1.51(2) . ?
C11B H11C 0.99 . ?
C11B H11D 0.99 . ?
C12B H12C 0.99 . ?
C12B H12D 0.99 . ?
O4A C13A 1.440(18) . ?
O4A C16A 1.512(19) . ?
O4A Li2 1.918(13) . ?
C13A C14A 1.49(4) . ?
C13A H13A 0.99 . ?
C13A H13B 0.99 . ?
C14A C15A 1.68(3) . ?
C14A H14A 0.99 . ?
C14A H14B 0.99 . ?
C15A C16A 1.27(2) . ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C16A H16A 0.99 . ?
C16A H16B 0.99 . ?
C13B C14B 1.47(4) . ?
C13B H13C 0.99 . ?
C13B H13D 0.99 . ?
C14B C15B 1.69(2) . ?
C14B H14C 0.99 . ?
C14B H14D 0.99 . ?
C15B C16B 1.22(2) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?
C16B H16C 0.99 . ?
C16B H16D 0.99 . ?
C40 O5 1.301(6) . ?
C40 C41 1.419(7) . ?
C40 C45 1.440(7) . ?
C41 C42 1.391(7) . ?
C41 C65 1.553(7) . ?
C42 C43 1.390(7) . ?
C42 H42 0.95 . ?
C43 C44 1.382(7) . ?
C43 C61 1.529(7) . ?
C44 C45 1.404(7) . ?
C44 H44 0.95 . ?
C45 C46 1.455(7) . ?
C46 N3 1.267(6) . ?
C46 H46 0.95 . ?
C47 C48 1.404(7) . ?
C47 C52 1.411(7) . ?
C47 N3 1.421(6) . ?
C48 C49 1.385(7) . ?
C48 H48 0.95 . ?
C49 C50 1.389(8) . ?
C49 H49 0.95 . ?
C50 C51 1.386(7) . ?
C50 H50 0.95 . ?
C51 C52 1.406(7) . ?
C51 H51 0.95 . ?
C52 N4 1.409(6) . ?
C53 N4 1.277(6) . ?
C53 C54 1.454(7) . ?
C53 H53 0.95 . ?
C54 C59 1.405(7) . ?
C54 C55 1.424(7) . ?
C55 O6 1.304(6) . ?
C55 C56 1.427(7) . ?
C56 C57 1.391(7) . ?
C56 C73 1.548(7) . ?
C57 C58 1.418(7) . ?
C57 H57 0.95 . ?
C58 C59 1.356(8) . ?
C58 C69 1.530(8) . ?
C59 H59 0.95 . ?
C61 C63 1.526(8) . ?
C61 C64 1.530(9) . ?
C61 C62 1.532(10) . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C68 1.523(9) . ?
C65 C67 1.531(9) . ?
C65 C66 1.549(8) . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 C70 1.468(10) . ?
C69 C72 1.496(10) . ?
C69 C71 1.523(13) . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 C74 1.515(10) . ?
C73 C75 1.536(11) . ?
C73 C76 1.538(9) . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
Li3 O6 1.986(10) . ?
Li3 O5 2.008(10) . ?
Li3 N3 2.071(10) . ?
Li3 N4 2.074(10) . ?
Li3 Li4 2.465(15) . ?
Li4 O5 1.792(10) . ?
Li4 O6 1.824(11) . ?
C1 O1 1.301(6) . ?
C1 C2 1.431(7) . ?
C1 C6 1.437(7) . ?
C2 C3 1.394(7) . ?
C2 C25 1.548(8) . ?
C3 C4 1.399(8) . ?
C3 H3 0.95 . ?
C4 C5 1.372(8) . ?
C4 C21 1.533(8) . ?
C5 C6 1.401(7) . ?
C5 H5 0.95 . ?
C6 C37 1.456(7) . ?
C7 C12 1.402(7) . ?
C7 C8 1.411(7) . ?
C7 N1 1.419(7) . ?
C8 C9 1.386(8) . ?
C8 H8 0.95 . ?
C9 C10 1.385(8) . ?
C9 H9 0.95 . ?
C10 C11 1.397(8) . ?
C10 H10 0.95 . ?
C11 C12 1.404(7) . ?
C11 H11 0.95 . ?
C12 N2 1.419(7) . ?
C13 N2 1.278(7) . ?
C13 C14 1.448(7) . ?
C13 H13 0.95 . ?
C14 C15 1.402(7) . ?
C14 C19 1.430(7) . ?
C15 C16 1.369(7) . ?
C15 H15 0.95 . ?
C16 C17 1.392(8) . ?
C16 C33 1.532(8) . ?
C17 C18 1.391(7) . ?
C17 H17 0.95 . ?
C18 C19 1.428(7) . ?
C18 C29 1.546(8) . ?
C19 O2 1.303(6) . ?
C21 C24 1.505(9) . ?
C21 C23 1.512(10) . ?
C21 C22 1.565(11) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C28 1.529(9) . ?
C25 C27 1.536(9) . ?
C25 C26 1.539(8) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.530(10) . ?
C29 C32 1.532(9) . ?
C29 C31 1.533(11) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C36 1.491(9) . ?
C33 C34 1.526(10) . ?
C33 C35 1.543(11) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 N1 1.262(6) . ?
C37 H37 0.95 . ?
Li1 O1 1.984(11) . ?
Li1 O2 2.019(11) . ?
Li1 N2 2.063(11) . ?
Li1 N1 2.095(11) . ?
Li1 Li2 2.460(16) . ?
Li2 O1 1.804(12) . ?
Li2 O2 1.806(11) . ?

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
C2C C1C C6C 120 . . ?
C2C C1C H1C 120 . . ?
C6C C1C H1C 120 . . ?
C3C C2C C1C 120 . . ?
C3C C2C H2C 120 . . ?
C1C C2C H2C 120 . . ?
C4C C3C C2C 120 . . ?
C4C C3C H3C 120 . . ?
C2C C3C H3C 120 . . ?
C7C C4C C3C 121.8(8) . . ?
C7C C4C C5C 118.2(8) . . ?
C3C C4C C5C 120 . . ?
C6C C5C C4C 120 . . ?
C6C C5C H5C 120 . . ?
C4C C5C H5C 120 . . ?
C5C C6C C1C 120 . . ?
C5C C6C H6C 120 . . ?
C1C C6C H6C 120 . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C2D C1D C6D 120 . . ?
C2D C1D H1D 120 . . ?
C6D C1D H1D 120 . . ?
C3D C2D C1D 120 . . ?
C3D C2D H2D 120 . . ?
C1D C2D H2D 120 . . ?
C4D C3D C2D 120 . . ?
C4D C3D H3D 120 . . ?
C2D C3D H3D 120 . . ?
C7D C4D C3D 117.6(11) . . ?
C7D C4D C5D 122.4(11) . . ?
C3D C4D C5D 120 . . ?
C6D C5D C4D 120 . . ?
C6D C5D H5D 120 . . ?
C4D C5D H5D 120 . . ?
C5D C6D C1D 120 . . ?
C5D C6D H6D 120 . . ?
C1D C6D H6D 120 . . ?
C4D C7D H7D1 109.5 . . ?
C4D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C4D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C1A O8A C4A 109.0(11) . . ?
C1A O8A Li3 127.3(11) . . ?
C4A O8A Li3 118.0(11) . . ?
O8A C1A C2A 106.9(19) . . ?
O8A C1A H1A1 110.3 . . ?
C2A C1A H1A1 110.3 . . ?
O8A C1A H1A2 110.3 . . ?
C2A C1A H1A2 110.3 . . ?
H1A1 C1A H1A2 108.6 . . ?
C1A C2A C3A 102.6(14) . . ?
C1A C2A H2A1 111.2 . . ?
C3A C2A H2A1 111.2 . . ?
C1A C2A H2A2 111.2 . . ?
C3A C2A H2A2 111.2 . . ?
H2A1 C2A H2A2 109.2 . . ?
C2A C3A C4A 108.3(13) . . ?
C2A C3A H3A1 110 . . ?
C4A C3A H3A1 110 . . ?
C2A C3A H3A2 110 . . ?
C4A C3A H3A2 110 . . ?
H3A1 C3A H3A2 108.4 . . ?
O8A C4A C3A 103.5(12) . . ?
O8A C4A H4A1 111.1 . . ?
C3A C4A H4A1 111.1 . . ?
O8A C4A H4A2 111.1 . . ?
C3A C4A H4A2 111.1 . . ?
H4A1 C4A H4A2 109 . . ?
C2B C1B H1B1 109.5 . . ?
C2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 108.1 . . ?
C1B C2B C3B 104.2(18) . . ?
C1B C2B H2B1 110.9 . . ?
C3B C2B H2B1 110.9 . . ?
C1B C2B H2B2 110.9 . . ?
C3B C2B H2B2 110.9 . . ?
H2B1 C2B H2B2 108.9 . . ?
C2B C3B C4B 106.3(18) . . ?
C2B C3B H3B1 110.5 . . ?
C4B C3B H3B1 110.5 . . ?
C2B C3B H3B2 110.5 . . ?
C4B C3B H3B2 110.5 . . ?
H3B1 C3B H3B2 108.7 . . ?
C3B C4B H4B1 111 . . ?
C3B C4B H4B2 111 . . ?
H4B1 C4B H4B2 109 . . ?
C5A O7A C8A 108.9(12) . . ?
C5A O7A Li4 121.7(13) . . ?
C8A O7A Li4 118.0(14) . . ?
O7A C5A C6A 104.5(14) . . ?
O7A C5A H5A1 110.9 . . ?
C6A C5A H5A1 110.9 . . ?
O7A C5A H5A2 110.9 . . ?
C6A C5A H5A2 110.9 . . ?
H5A1 C5A H5A2 108.9 . . ?
C7A C6A C5A 109.9(15) . . ?
C7A C6A H6A1 109.7 . . ?
C5A C6A H6A1 109.7 . . ?
C7A C6A H6A2 109.7 . . ?
C5A C6A H6A2 109.7 . . ?
H6A1 C6A H6A2 108.2 . . ?
C8A C7A C6A 106.5(17) . . ?
C8A C7A H7A1 110.4 . . ?
C6A C7A H7A1 110.4 . . ?
C8A C7A H7A2 110.4 . . ?
C6A C7A H7A2 110.4 . . ?
H7A1 C7A H7A2 108.6 . . ?
C7A C8A O7A 109.6(17) . . ?
C7A C8A H8A1 109.8 . . ?
O7A C8A H8A1 109.8 . . ?
C7A C8A H8A2 109.8 . . ?
O7A C8A H8A2 109.8 . . ?
H8A1 C8A H8A2 108.2 . . ?
C6B C5B H5B1 110.7 . . ?
C6B C5B H5B2 110.7 . . ?
H5B1 C5B H5B2 108.8 . . ?
C5B C6B C7B 107(2) . . ?
C5B C6B H6B1 110.2 . . ?
C7B C6B H6B1 110.2 . . ?
C5B C6B H6B2 110.2 . . ?
C7B C6B H6B2 110.2 . . ?
H6B1 C6B H6B2 108.5 . . ?
C8B C7B C6B 107(2) . . ?
C8B C7B H7B1 110.4 . . ?
C6B C7B H7B1 110.4 . . ?
C8B C7B H7B2 110.4 . . ?
C6B C7B H7B2 110.4 . . ?
H7B1 C7B H7B2 108.6 . . ?
C7B C8B H8B1 109.7 . . ?
C7B C8B H8B2 109.7 . . ?
H8B1 C8B H8B2 108.2 . . ?
C12A O3A C9A 93.0(19) . . ?
C12A O3A Li1 123.6(10) . . ?
C9A O3A Li1 119.9(12) . . ?
O3A C9A C10A 93(2) . . ?
O3A C9A H9A1 113.1 . . ?
C10A C9A H9A1 113.1 . . ?
O3A C9A H9A2 113.1 . . ?
C10A C9A H9A2 113.1 . . ?
H9A1 C9A H9A2 110.5 . . ?
C11A C10A C9A 97(2) . . ?
C11A C10A H10A 112.4 . . ?
C9A C10A H10A 112.4 . . ?
C11A C10A H10B 112.4 . . ?
C9A C10A H10B 112.4 . . ?
H10A C10A H10B 110 . . ?
C10A C11A C12A 105.4(18) . . ?
C10A C11A H11A 110.7 . . ?
C12A C11A H11A 110.7 . . ?
C10A C11A H11B 110.7 . . ?
C12A C11A H11B 110.7 . . ?
H11A C11A H11B 108.8 . . ?
O3A C12A C11A 100.7(16) . . ?
O3A C12A H12A 111.6 . . ?
C11A C12A H12A 111.6 . . ?
O3A C12A H12B 111.6 . . ?
C11A C12A H12B 111.6 . . ?
H12A C12A H12B 109.4 . . ?
C10B C9B H9B1 110.9 . . ?
C10B C9B H9B2 110.9 . . ?
H9B1 C9B H9B2 108.9 . . ?
C11B C10B C9B 103.9(13) . . ?
C11B C10B H10C 111 . . ?
C9B C10B H10C 111 . . ?
C11B C10B H10D 111 . . ?
C9B C10B H10D 111 . . ?
H10C C10B H10D 109 . . ?
C10B C11B C12B 105.1(18) . . ?
C10B C11B H11C 110.7 . . ?
C12B C11B H11C 110.7 . . ?
C10B C11B H11D 110.7 . . ?
C12B C11B H11D 110.7 . . ?
H11C C11B H11D 108.8 . . ?
C11B C12B H12C 111 . . ?
C11B C12B H12D 111 . . ?
H12C C12B H12D 109 . . ?
C13A O4A C16A 103.5(19) . . ?
C13A O4A Li2 122(4) . . ?
C16A O4A Li2 125.8(14) . . ?
O4A C13A C14A 105(3) . . ?
O4A C13A H13A 110.6 . . ?
C14A C13A H13A 110.6 . . ?
O4A C13A H13B 110.6 . . ?
C14A C13A H13B 110.6 . . ?
H13A C13A H13B 108.8 . . ?
C13A C14A C15A 91(3) . . ?
C13A C14A H14A 113.6 . . ?
C15A C14A H14A 113.6 . . ?
C13A C14A H14B 113.6 . . ?
C15A C14A H14B 113.6 . . ?
H14A C14A H14B 110.8 . . ?
C16A C15A C14A 107(2) . . ?
C16A C15A H15A 110.2 . . ?
C14A C15A H15A 110.2 . . ?
C16A C15A H15B 110.2 . . ?
C14A C15A H15B 110.2 . . ?
H15A C15A H15B 108.5 . . ?
C15A C16A O4A 108.2(17) . . ?
C15A C16A H16A 110.1 . . ?
O4A C16A H16A 110.1 . . ?
C15A C16A H16B 110.1 . . ?
O4A C16A H16B 110.1 . . ?
H16A C16A H16B 108.4 . . ?
C14B C13B H13C 110.6 . . ?
C14B C13B H13D 110.6 . . ?
H13C C13B H13D 108.7 . . ?
C13B C14B C15B 94(3) . . ?
C13B C14B H14C 112.8 . . ?
C15B C14B H14C 112.8 . . ?
C13B C14B H14D 112.8 . . ?
C15B C14B H14D 112.8 . . ?
H14C C14B H14D 110.3 . . ?
C16B C15B C14B 108(2) . . ?
C16B C15B H15C 110.1 . . ?
C14B C15B H15C 110.1 . . ?
C16B C15B H15D 110.1 . . ?
C14B C15B H15D 110.1 . . ?
H15C C15B H15D 108.4 . . ?
C15B C16B H16C 110.3 . . ?
C15B C16B H16D 110.3 . . ?
H16C C16B H16D 108.6 . . ?
O5 C40 C41 122.5(4) . . ?
O5 C40 C45 120.8(4) . . ?
C41 C40 C45 116.7(4) . . ?
C42 C41 C40 119.6(5) . . ?
C42 C41 C65 120.5(4) . . ?
C40 C41 C65 119.8(4) . . ?
C43 C42 C41 124.4(5) . . ?
C43 C42 H42 117.8 . . ?
C41 C42 H42 117.8 . . ?
C44 C43 C42 116.0(5) . . ?
C44 C43 C61 123.5(5) . . ?
C42 C43 C61 120.5(5) . . ?
C43 C44 C45 123.0(5) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C44 C45 C40 120.1(4) . . ?
C44 C45 C46 116.3(4) . . ?
C40 C45 C46 123.6(4) . . ?
N3 C46 C45 125.6(5) . . ?
N3 C46 H46 117.2 . . ?
C45 C46 H46 117.2 . . ?
C48 C47 C52 119.6(4) . . ?
C48 C47 N3 125.6(5) . . ?
C52 C47 N3 114.8(4) . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 120.6(5) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.4(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 N4 124.2(4) . . ?
C51 C52 C47 119.0(5) . . ?
N4 C52 C47 116.7(4) . . ?
N4 C53 C54 125.5(4) . . ?
N4 C53 H53 117.3 . . ?
C54 C53 H53 117.3 . . ?
C59 C54 C55 119.9(5) . . ?
C59 C54 C53 116.7(4) . . ?
C55 C54 C53 123.2(4) . . ?
O6 C55 C54 121.2(4) . . ?
O6 C55 C56 121.5(4) . . ?
C54 C55 C56 117.4(4) . . ?
C57 C56 C55 119.0(5) . . ?
C57 C56 C73 120.6(5) . . ?
C55 C56 C73 120.4(5) . . ?
C56 C57 C58 123.8(5) . . ?
C56 C57 H57 118.1 . . ?
C58 C57 H57 118.1 . . ?
C59 C58 C57 115.9(5) . . ?
C59 C58 C69 124.1(5) . . ?
C57 C58 C69 120.0(5) . . ?
C58 C59 C54 123.7(5) . . ?
C58 C59 H59 118.1 . . ?
C54 C59 H59 118.1 . . ?
C63 C61 C43 110.9(5) . . ?
C63 C61 C64 108.0(5) . . ?
C43 C61 C64 112.2(5) . . ?
C63 C61 C62 108.5(5) . . ?
C43 C61 C62 108.2(5) . . ?
C64 C61 C62 109.0(6) . . ?
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 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 C65 C67 110.8(5) . . ?
C68 C65 C66 106.3(5) . . ?
C67 C65 C66 107.4(5) . . ?
C68 C65 C41 110.2(5) . . ?
C67 C65 C41 109.7(5) . . ?
C66 C65 C41 112.4(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C72 108.1(8) . . ?
C70 C69 C71 108.2(9) . . ?
C72 C69 C71 108.9(9) . . ?
C70 C69 C58 113.2(5) . . ?
C72 C69 C58 109.8(5) . . ?
C71 C69 C58 108.6(6) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C75 111.2(6) . . ?
C74 C73 C76 107.2(6) . . ?
C75 C73 C76 107.5(6) . . ?
C74 C73 C56 109.9(5) . . ?
C75 C73 C56 109.2(6) . . ?
C76 C73 C56 111.8(5) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O8A Li3 O6 109.5(5) . . ?
O8A Li3 O5 112.5(5) . . ?
O6 Li3 O5 87.3(4) . . ?
O8A Li3 N3 100.6(5) . . ?
O6 Li3 N3 149.5(6) . . ?
O5 Li3 N3 85.7(4) . . ?
O8A Li3 N4 105.8(5) . . ?
O6 Li3 N4 87.9(4) . . ?
O5 Li3 N4 140.8(6) . . ?
N3 Li3 N4 79.1(4) . . ?
O8A Li3 Li4 137.2(6) . . ?
O6 Li3 Li4 46.9(3) . . ?
O5 Li3 Li4 45.8(3) . . ?
N3 Li3 Li4 111.3(5) . . ?
N4 Li3 Li4 107.6(5) . . ?
O5 Li4 O6 99.3(6) . . ?
O5 Li4 O7A 122.4(7) . . ?
O6 Li4 O7A 121.9(6) . . ?
O5 Li4 Li3 53.5(4) . . ?
O6 Li4 Li3 52.6(4) . . ?
O7A Li4 Li3 123.4(6) . . ?
C46 N3 C47 122.0(4) . . ?
C46 N3 Li3 122.6(4) . . ?
C47 N3 Li3 112.8(4) . . ?
C53 N4 C52 121.9(4) . . ?
C53 N4 Li3 125.5(4) . . ?
C52 N4 Li3 112.4(4) . . ?
C40 O5 Li4 150.3(5) . . ?
C40 O5 Li3 126.3(4) . . ?
Li4 O5 Li3 80.6(5) . . ?
C55 O6 Li4 138.7(5) . . ?
C55 O6 Li3 127.6(4) . . ?
Li4 O6 Li3 80.5(5) . . ?
O1 C1 C2 121.9(5) . . ?
O1 C1 C6 121.5(4) . . ?
C2 C1 C6 116.6(5) . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 C25 120.9(5) . . ?
C1 C2 C25 119.9(4) . . ?
C2 C3 C4 124.0(5) . . ?
C2 C3 H3 118 . . ?
C4 C3 H3 118 . . ?
C5 C4 C3 116.5(5) . . ?
C5 C4 C21 123.7(5) . . ?
C3 C4 C21 119.7(5) . . ?
C4 C5 C6 122.7(5) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 C37 116.7(5) . . ?
C1 C6 C37 122.6(4) . . ?
C12 C7 C8 119.4(5) . . ?
C12 C7 N1 116.2(4) . . ?
C8 C7 N1 124.3(5) . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.0(5) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 119.7(5) . . ?
C7 C12 N2 115.4(4) . . ?
C11 C12 N2 124.8(5) . . ?
N2 C13 C14 126.0(5) . . ?
N2 C13 H13 117 . . ?
C14 C13 H13 117 . . ?
C15 C14 C19 120.0(5) . . ?
C15 C14 C13 115.7(4) . . ?
C19 C14 C13 124.2(4) . . ?
C16 C15 C14 123.5(5) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C17 115.8(5) . . ?
C15 C16 C33 123.3(5) . . ?
C17 C16 C33 120.9(5) . . ?
C18 C17 C16 124.8(5) . . ?
C18 C17 H17 117.6 . . ?
C16 C17 H17 117.6 . . ?
C17 C18 C19 118.8(5) . . ?
C17 C18 C29 120.6(5) . . ?
C19 C18 C29 120.5(5) . . ?
O2 C19 C18 122.3(4) . . ?
O2 C19 C14 120.7(4) . . ?
C18 C19 C14 117.1(4) . . ?
C24 C21 C23 108.8(6) . . ?
C24 C21 C4 112.2(5) . . ?
C23 C21 C4 111.8(5) . . ?
C24 C21 C22 107.0(6) . . ?
C23 C21 C22 109.6(7) . . ?
C4 C21 C22 107.3(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C27 110.2(5) . . ?
C28 C25 C26 106.3(5) . . ?
C27 C25 C26 107.9(5) . . ?
C28 C25 C2 109.6(5) . . ?
C27 C25 C2 110.4(5) . . ?
C26 C25 C2 112.3(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C32 107.3(7) . . ?
C30 C29 C31 110.9(6) . . ?
C32 C29 C31 106.9(7) . . ?
C30 C29 C18 108.8(6) . . ?
C32 C29 C18 112.3(5) . . ?
C31 C29 C18 110.5(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 . . ?
C36 C33 C34 107.1(7) . . ?
C36 C33 C16 113.4(5) . . ?
C34 C33 C16 108.8(5) . . ?
C36 C33 C35 109.5(8) . . ?
C34 C33 C35 109.0(7) . . ?
C16 C33 C35 109.0(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C6 125.8(5) . . ?
N1 C37 H37 117.1 . . ?
C6 C37 H37 117.1 . . ?
O1 Li1 O3A 109.6(5) . . ?
O1 Li1 O2 87.3(4) . . ?
O3A Li1 O2 109.7(5) . . ?
O1 Li1 N2 147.7(7) . . ?
O3A Li1 N2 102.4(5) . . ?
O2 Li1 N2 86.3(4) . . ?
O1 Li1 N1 87.1(4) . . ?
O3A Li1 N1 107.7(5) . . ?
O2 Li1 N1 141.9(6) . . ?
N2 Li1 N1 78.7(4) . . ?
O1 Li1 Li2 46.4(4) . . ?
O3A Li1 Li2 135.0(6) . . ?
O2 Li1 Li2 46.3(4) . . ?
N2 Li1 Li2 111.0(6) . . ?
N1 Li1 Li2 107.7(5) . . ?
O1 Li2 O2 99.9(6) . . ?
O1 Li2 O4A 122.8(6) . . ?
O2 Li2 O4A 120.3(7) . . ?
O1 Li2 Li1 52.7(4) . . ?
O2 Li2 Li1 53.9(4) . . ?
O4A Li2 Li1 122.6(7) . . ?
C37 N1 C7 121.5(4) . . ?
C37 N1 Li1 126.2(5) . . ?
C7 N1 Li1 111.9(4) . . ?
C13 N2 C12 121.8(4) . . ?
C13 N2 Li1 123.2(5) . . ?
C12 N2 Li1 113.3(4) . . ?
C1 O1 Li2 136.7(5) . . ?
C1 O1 Li1 129.3(4) . . ?
Li2 O1 Li1 80.9(5) . . ?
C19 O2 Li2 148.2(5) . . ?
C19 O2 Li1 127.1(4) . . ?
Li2 O2 Li1 79.8(5) . . ?


# END of CIF


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
