# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_hq-c4a-licl
_database_code_depnum_ccdc_archive 'CCDC 2209048'
loop_
_audit_author_name
_audit_author_address
'Vincent M. Lynch'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2022-09-23 deposited with the CCDC.	2022-10-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_hq-c4a-licl         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Several data sets were collected on crystals of this sample.  All 
were generally of poor quality.  As a consequence, the resolution limit set 
for data collection was reduced to make the best practical use of the 
instrument time.
;
_vrf_PLAT088_hq-c4a-licl         
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.01 Note  
RESPONSE: see above
;
_vrf_PLAT420_hq-c4a-licl         
;
PROBLEM: D-H Bond Without Acceptor  O9       --H9       .     Please Check 
RESPONSE: These OH groups from these methanol molecules were oriented 
toward regions of the cell where highly disordered solvent molecules were 
removed using Squeeze.
;
# end Validation Reply Form
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H72 Cl Li N8 O8, 2(C H4 O)'
_chemical_formula_sum            'C78 H80 Cl Li N8 O10'
_chemical_formula_weight         1331.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6204(4)
_cell_length_b                   34.8192(10)
_cell_length_c                   20.2204(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.015(4)
_cell_angle_gamma                90
_cell_volume                     7902.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      44.7
_cell_measurement_theta_min      4.11
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30780
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        44.995
_diffrn_reflns_theta_max         44.995
_diffrn_reflns_theta_min         2.594
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focuse sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4744
_reflns_number_total             6341
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     611
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0649
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0785P)²+10.6814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1703
_refine_special_details          
'Two regions contained disordered solvent molecules that were most likely methanol molecules.  These solvent molecules could not be modeled adequately.  Their contributions to the scattering were removed by the use of Squeeze.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C65-C1B
 2.5 with sigma of 0.04
 C65-C2B
 1.5 with sigma of 0.03
 C1A-C65
 2.5 with sigma of 0.04
 C2B-C1B
 1.5 with sigma of 0.03
 C2A-C1A
 1.5 with sigma of 0.03
 C65-C2A
 1.5 with sigma of 0.03
 C2B-C65
 1.5 with sigma of 0.03
 C1B-C2A
 1.5 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(C1B) = Uanis(C1A)
4. Rigid body (RIGU) restrains
 C2A, C65, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C2A, C1A} sigma for 1-2: 0.01, 1-3: 0.04
as in
{C2B, C1B}
6. Others
 Sof(H65C)=Sof(H65D)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(H1BC)=1-FVAR(1)
 Sof(H65A)=Sof(H65B)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B), C65(H65A,H65B),
 C65(H65C,H65D), C2A(H2AA,H2AB), C2B(H2BA,H2BB), C70(H70A,H70B), C71(H71A,H71B),
  C73(H73A,H73B), C74(H74A,H74B), C76(H76A,H76B), C77(H77A,H77B)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C12(H12), C14(H14), C19(H19), C21(H21), C26(H26), C28(H28),
 C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C43(H43), C44(H44),
  C45(H45), C46(H46), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
 C58(H58), C61(H61), C62(H62), C63(H63), C64(H64), N1(H1), N2(H2), N3(H3),
 N4(H4), N5(H5A), N6(H6), N7(H7A), N8(H8)
7.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C72(H72A,H72B,H72C), C75(H75A,H75B,
 H75C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C83(H83A,H83B,H83C)
7.d Idealised tetrahedral OH refined as rotating group:
 O14(H14A), O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C0AA C 0.3538(5) 0.57992(15) 0.2514(3) 0.0394(16) Uani 1 1 d . U . . .
H0AA H 0.431481 0.568930 0.249479 0.047 Uiso 1 1 calc R U . . .
H0AB H 0.316441 0.562214 0.278022 0.047 Uiso 1 1 calc R U . . .
C1AA C 0.3728(5) 0.61926(15) 0.2861(3) 0.0337(15) Uani 1 1 d . U . . .
C3 C 0.3415(5) 0.62747(18) 0.3465(3) 0.0362(16) Uani 1 1 d . U . . .
C4 C 0.3453(5) 0.66477(18) 0.3699(3) 0.0330(15) Uani 1 1 d . U . . .
C5 C 0.3913(5) 0.69349(16) 0.3372(3) 0.0362(16) Uani 1 1 d . U . . .
H5 H 0.393328 0.719138 0.353495 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4341(5) 0.68545(17) 0.2814(3) 0.0349(15) Uani 1 1 d . U . . .
C7 C 0.4212(5) 0.64843(18) 0.2552(3) 0.0367(16) Uani 1 1 d . U . . .
H7 H 0.446132 0.642925 0.215052 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2970(5) 0.67527(16) 0.4319(3) 0.0434(17) Uani 1 1 d . U . . .
H8A H 0.261533 0.652308 0.447752 0.052 Uiso 1 1 calc R U . . .
H8B H 0.362897 0.684550 0.470126 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2039(6) 0.70625(18) 0.4107(3) 0.0368(16) Uani 1 1 d . U . . .
C10 C 0.0907(6) 0.69668(17) 0.3714(3) 0.0375(16) Uani 1 1 d . U . . .
C11 C 0.0125(5) 0.72460(19) 0.3360(3) 0.0374(16) Uani 1 1 d . U . . .
C12 C 0.0467(6) 0.76272(18) 0.3469(3) 0.0438(17) Uani 1 1 d . U . . .
H12 H -0.006136 0.782412 0.324953 0.053 Uiso 1 1 calc R U . . .
C13 C 0.1570(6) 0.77253(18) 0.3894(3) 0.0435(17) Uani 1 1 d . U . . .
C14 C 0.2338(5) 0.74443(19) 0.4199(3) 0.0386(16) Uani 1 1 d . U . . .
H14 H 0.309888 0.751337 0.448036 0.046 Uiso 1 1 calc R U . . .
C15 C -0.0989(5) 0.71368(17) 0.2804(3) 0.0458(17) Uani 1 1 d . U . . .
H15A H -0.136673 0.690833 0.295002 0.055 Uiso 1 1 calc R U . . .
H15B H -0.156919 0.735081 0.273114 0.055 Uiso 1 1 calc R U . . .
C16 C -0.0662(5) 0.70497(18) 0.2139(3) 0.0350(15) Uani 1 1 d . U . . .
C17 C -0.0821(5) 0.66951(17) 0.1826(3) 0.0375(16) Uani 1 1 d . U . . .
C18 C -0.0390(5) 0.66083(16) 0.1262(3) 0.0354(15) Uani 1 1 d . U . . .
C19 C 0.0128(5) 0.69023(17) 0.0964(3) 0.0406(16) Uani 1 1 d . U . . .
H19 H 0.041831 0.685353 0.057426 0.049 Uiso 1 1 calc R U . . .
C20 C 0.0209(5) 0.72730(17) 0.1257(4) 0.0439(17) Uani 1 1 d . U . . .
C21 C -0.0159(5) 0.73387(17) 0.1842(3) 0.0398(16) Uani 1 1 d . U . . .
H21 H -0.006370 0.758697 0.204332 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0417(5) 0.62044(15) 0.0971(3) 0.0386(16) Uani 1 1 d . U . . .
H22A H -0.085442 0.603178 0.120982 0.046 Uiso 1 1 calc R U . . .
H22B H -0.084215 0.620730 0.047896 0.046 Uiso 1 1 calc R U . . .
C23 C 0.0833(5) 0.60545(14) 0.1057(4) 0.0309(15) Uani 1 1 d . U . . .
C24 C 0.1550(6) 0.59505(15) 0.1692(4) 0.0335(15) Uani 1 1 d . U . . .
C25 C 0.2745(6) 0.58430(14) 0.1799(3) 0.0319(15) Uani 1 1 d . U . . .
C26 C 0.3198(5) 0.58200(14) 0.1228(4) 0.0377(16) Uani 1 1 d . U . . .
H26 H 0.400695 0.574914 0.128572 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2498(6) 0.58976(14) 0.0582(4) 0.0332(15) Uani 1 1 d . U . . .
C28 C 0.1314(5) 0.60252(14) 0.0496(3) 0.0360(16) Uani 1 1 d . U . . .
H28 H 0.084322 0.609133 0.005221 0.043 Uiso 1 1 calc R U . . .
C29 C 0.3613(6) 0.55779(18) -0.0148(4) 0.0380(16) Uani 1 1 d . U . . .
C30 C 0.3692(5) 0.55398(16) -0.0850(4) 0.0379(16) Uani 1 1 d . U . . .
C31 C 0.3071(5) 0.57083(16) -0.1458(4) 0.0423(17) Uani 1 1 d . U . . .
H31 H 0.247851 0.590160 -0.150562 0.051 Uiso 1 1 calc R U . . .
C32 C 0.3480(6) 0.55401(17) -0.1999(4) 0.0418(17) Uani 1 1 d . U . . .
C33 C 0.4379(6) 0.52790(18) -0.1694(4) 0.0473(18) Uani 1 1 d . U . . .
C34 C 0.4991(6) 0.50645(18) -0.2076(4) 0.064(2) Uani 1 1 d . U . . .
H34 H 0.561429 0.489402 -0.186130 0.077 Uiso 1 1 calc R U . . .
C35 C 0.4660(7) 0.51089(19) -0.2771(4) 0.070(2) Uani 1 1 d . U . . .
H35 H 0.506325 0.496509 -0.304133 0.084 Uiso 1 1 calc R U . . .
C36 C 0.3737(7) 0.5362(2) -0.3100(4) 0.074(2) Uani 1 1 d . U . . .
H36 H 0.351514 0.538186 -0.358559 0.088 Uiso 1 1 calc R U . . .
C37 C 0.3157(6) 0.55808(18) -0.2710(4) 0.063(2) Uani 1 1 d . U . . .
H37 H 0.254819 0.575608 -0.292541 0.075 Uiso 1 1 calc R U . . .
C38 C 0.5565(5) 0.74253(17) 0.2783(4) 0.0372(16) Uani 1 1 d . U . . .
C39 C 0.6195(5) 0.76425(16) 0.2366(4) 0.0379(16) Uani 1 1 d . U . . .
C40 C 0.6315(5) 0.76060(17) 0.1709(3) 0.0403(16) Uani 1 1 d . U . . .
H40 H 0.591305 0.742671 0.137374 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7153(5) 0.78872(17) 0.1627(4) 0.0410(16) Uani 1 1 d . U . . .
C42 C 0.7517(6) 0.80926(17) 0.2246(3) 0.0399(16) Uani 1 1 d . U . . .
C43 C 0.8358(6) 0.83870(17) 0.2341(3) 0.0471(17) Uani 1 1 d . U . . .
H43 H 0.861297 0.851899 0.276518 0.057 Uiso 1 1 calc R U . . .
C44 C 0.8798(6) 0.84768(18) 0.1794(4) 0.0550(19) Uani 1 1 d . U . . .
H44 H 0.936276 0.867884 0.183839 0.066 Uiso 1 1 calc R U . . .
C45 C 0.8441(6) 0.8280(2) 0.1173(4) 0.0544(18) Uani 1 1 d . U . . .
H45 H 0.875848 0.835228 0.080258 0.065 Uiso 1 1 calc R U . . .
C46 C 0.7637(6) 0.79826(18) 0.1088(3) 0.0476(17) Uani 1 1 d . U . . .
H46 H 0.741665 0.784472 0.066885 0.057 Uiso 1 1 calc R U . . .
C47 C 0.2947(7) 0.82644(19) 0.3939(3) 0.0460(17) Uani 1 1 d . U . . .
C48 C 0.3102(6) 0.86827(19) 0.3998(3) 0.0484(18) Uani 1 1 d . U . . .
C49 C 0.2452(6) 0.8975(2) 0.4173(4) 0.069(2) Uani 1 1 d . U . . .
H49 H 0.170744 0.895311 0.428136 0.083 Uiso 1 1 calc R U . . .
C50 C 0.3108(7) 0.93202(18) 0.4160(4) 0.059(2) Uani 1 1 d . U . . .
C51 C 0.2897(7) 0.9706(2) 0.4294(4) 0.086(3) Uani 1 1 d . U . . .
H51 H 0.219556 0.978160 0.441764 0.103 Uiso 1 1 calc R U . . .
C52 C 0.3750(9) 0.9969(2) 0.4238(4) 0.089(3) Uani 1 1 d . U . . .
H52 H 0.363856 1.023005 0.434540 0.107 Uiso 1 1 calc R U . . .
C53 C 0.4763(8) 0.9873(2) 0.4034(4) 0.082(2) Uani 1 1 d . U . . .
H53 H 0.531108 1.006743 0.398991 0.098 Uiso 1 1 calc R U . . .
C54 C 0.4975(7) 0.9505(2) 0.3896(4) 0.070(2) Uani 1 1 d . U . . .
H54 H 0.566715 0.943524 0.375671 0.084 Uiso 1 1 calc R U . . .
C55 C 0.4143(7) 0.9231(2) 0.3966(3) 0.059(2) Uani 1 1 d . U . . .
C56 C 0.0839(5) 0.76412(19) 0.0325(4) 0.0411(17) Uani 1 1 d . U . . .
C57 C 0.1255(5) 0.80263(18) 0.0194(4) 0.0391(16) Uani 1 1 d . U . . .
C58 C 0.1545(5) 0.83492(19) 0.0570(3) 0.0514(18) Uani 1 1 d . U . . .
H58 H 0.156365 0.837709 0.104036 0.062 Uiso 1 1 calc R U . . .
C59 C 0.1816(5) 0.86381(18) 0.0144(4) 0.0471(17) Uani 1 1 d . U . . .
C60 C 0.1659(5) 0.84730(18) -0.0512(4) 0.0381(16) Uani 1 1 d . U . . .
C61 C 0.1791(5) 0.86776(18) -0.1070(3) 0.0427(17) Uani 1 1 d . U . . .
H61 H 0.166033 0.856076 -0.150764 0.051 Uiso 1 1 calc R U . . .
C62 C 0.2122(5) 0.90608(19) -0.0970(4) 0.0496(18) Uani 1 1 d . U . . .
H62 H 0.221777 0.921034 -0.134563 0.059 Uiso 1 1 calc R U . . .
C63 C 0.2316(6) 0.92277(19) -0.0324(4) 0.058(2) Uani 1 1 d . U . . .
H63 H 0.255814 0.948890 -0.026840 0.070 Uiso 1 1 calc R U . . .
C64 C 0.2173(6) 0.9030(2) 0.0233(4) 0.0590(19) Uani 1 1 d . U . . .
H64 H 0.230712 0.915136 0.066704 0.071 Uiso 1 1 calc R U . . .
C65 C -0.2702(6) 0.6435(2) 0.1832(4) 0.077(2) Uani 1 1 d D U . . .
H65A H -0.291460 0.650864 0.134214 0.092 Uiso 0.60(2) 1 calc R U P A 1
H65B H -0.300310 0.663599 0.208963 0.092 Uiso 0.60(2) 1 calc R U P A 1
H65C H -0.304161 0.638315 0.222410 0.092 Uiso 0.40(2) 1 calc R U P A 2
H65D H -0.288559 0.670600 0.169856 0.092 Uiso 0.40(2) 1 calc R U P A 2
C2A C -0.3251(13) 0.6067(4) 0.1913(14) 0.107(9) Uani 0.60(2) 1 d D U P A 1
H2AA H -0.412339 0.610348 0.174551 0.129 Uiso 0.60(2) 1 calc R U P A 1
H2AB H -0.308052 0.601770 0.241067 0.129 Uiso 0.60(2) 1 calc R U P A 1
C1A C -0.296(4) 0.5709(5) 0.159(2) 0.092(9) Uani 0.60(2) 1 d D U P A 1
H1AA H -0.317336 0.573878 0.109260 0.138 Uiso 0.60(2) 1 calc R U P A 1
H1AB H -0.339938 0.549353 0.171644 0.138 Uiso 0.60(2) 1 calc R U P A 1
H1AC H -0.209869 0.565862 0.175410 0.138 Uiso 0.60(2) 1 calc R U P A 1
C2B C -0.3327(15) 0.6209(5) 0.1291(11) 0.045(7) Uani 0.40(2) 1 d D U P A 2
H2BA H -0.303563 0.626842 0.088333 0.054 Uiso 0.40(2) 1 calc R U P A 2
H2BB H -0.417838 0.628313 0.118271 0.054 Uiso 0.40(2) 1 calc R U P A 2
C1B C -0.324(7) 0.5786(6) 0.141(4) 0.092(9) Uani 0.40(2) 1 d D U P A 2
H1BA H -0.240888 0.570407 0.147072 0.138 Uiso 0.40(2) 1 calc R U P A 2
H1BB H -0.375098 0.565241 0.101890 0.138 Uiso 0.40(2) 1 calc R U P A 2
H1BC H -0.348821 0.572420 0.182603 0.138 Uiso 0.40(2) 1 calc R U P A 2
C70 C 0.0571(6) 0.56064(17) 0.2387(3) 0.0534(18) Uani 1 1 d . U . . .
H70A H 0.118266 0.540171 0.246965 0.064 Uiso 1 1 calc R U . . .
H70B H -0.008269 0.553271 0.198585 0.064 Uiso 1 1 calc R U . . .
C71 C 0.0097(6) 0.56578(19) 0.3009(4) 0.070(2) Uani 1 1 d . U . . .
H71A H -0.050765 0.586478 0.292441 0.084 Uiso 1 1 calc R U . . .
H71B H 0.075385 0.573216 0.340718 0.084 Uiso 1 1 calc R U . . .
C72 C -0.0477(7) 0.5272(2) 0.3165(4) 0.100(3) Uani 1 1 d . U . . .
H72A H 0.012011 0.506706 0.323864 0.151 Uiso 1 1 calc R U . . .
H72B H -0.114795 0.520551 0.277757 0.151 Uiso 1 1 calc R U . . .
H72C H -0.076160 0.530311 0.357816 0.151 Uiso 1 1 calc R U . . .
C73 C 0.4009(6) 0.58158(18) 0.4326(4) 0.062(2) Uani 1 1 d . U . . .
H73A H 0.433758 0.601524 0.467258 0.075 Uiso 1 1 calc R U . . .
H73B H 0.464769 0.573571 0.411274 0.075 Uiso 1 1 calc R U . . .
C74 C 0.3605(7) 0.5474(2) 0.4670(4) 0.076(2) Uani 1 1 d . U . . .
H74A H 0.426911 0.538549 0.505313 0.091 Uiso 1 1 calc R U . . .
H74B H 0.293779 0.555145 0.486135 0.091 Uiso 1 1 calc R U . . .
C75 C 0.3215(9) 0.5154(2) 0.4177(5) 0.128(4) Uani 1 1 d . U . . .
H75A H 0.387797 0.507467 0.399173 0.192 Uiso 1 1 calc R U . . .
H75B H 0.254705 0.523949 0.380240 0.192 Uiso 1 1 calc R U . . .
H75C H 0.296086 0.493597 0.441214 0.192 Uiso 1 1 calc R U . . .
C76 C -0.0298(6) 0.64887(19) 0.4010(4) 0.066(2) Uani 1 1 d . U . . .
H76A H -0.073000 0.625445 0.380649 0.079 Uiso 1 1 calc R U . . .
H76B H -0.088480 0.670052 0.394492 0.079 Uiso 1 1 calc R U . . .
C77 C 0.0194(7) 0.6424(2) 0.4763(4) 0.080(2) Uani 1 1 d . U . . .
H77A H -0.046820 0.642573 0.498754 0.097 Uiso 1 1 calc R U . . .
H77B H 0.074147 0.663646 0.495787 0.097 Uiso 1 1 calc R U . . .
C78 C 0.0862(7) 0.6043(2) 0.4917(4) 0.097(3) Uani 1 1 d . U . . .
H78A H 0.138803 0.601272 0.461198 0.146 Uiso 1 1 calc R U . . .
H78B H 0.028894 0.583120 0.484394 0.146 Uiso 1 1 calc R U . . .
H78C H 0.133871 0.604204 0.539399 0.146 Uiso 1 1 calc R U . . .
Cl1 Cl 0.66996(14) 0.83988(4) 0.40209(8) 0.0561(5) Uani 1 1 d . U . . .
Li1 Li 0.5352(9) 0.7873(3) 0.4062(5) 0.052(3) Uani 1 1 d . U . . .
N1 N 0.2884(4) 0.58560(13) -0.0024(3) 0.0393(13) Uani 1 1 d . U . . .
H1 H 0.262638 0.602690 -0.034952 0.047 Uiso 1 1 calc R U . . .
N2 N 0.4493(4) 0.52816(13) -0.1004(3) 0.0444(14) Uani 1 1 d . U . . .
H2 H 0.499940 0.514029 -0.070183 0.053 Uiso 1 1 calc R U . . .
N3 N 0.4907(4) 0.71325(15) 0.2490(2) 0.0384(13) Uani 1 1 d . U . . .
H3 H 0.480717 0.710652 0.204543 0.046 Uiso 1 1 calc R U . . .
N4 N 0.6919(5) 0.79383(14) 0.2685(3) 0.0447(14) Uani 1 1 d . U . . .
H4 H 0.698707 0.801622 0.310789 0.054 Uiso 1 1 calc R U . . .
N5 N 0.1889(5) 0.81220(15) 0.3967(3) 0.0539(15) Uani 1 1 d . U . . .
H5A H 0.135229 0.828487 0.403550 0.065 Uiso 1 1 calc R U . . .
N6 N 0.4121(5) 0.88351(16) 0.3870(3) 0.0608(16) Uani 1 1 d . U . . .
H6 H 0.467342 0.870170 0.374561 0.073 Uiso 1 1 calc R U . . .
N7 N 0.0688(4) 0.75926(13) 0.0955(3) 0.0489(14) Uani 1 1 d . U . . .
H7A H 0.091959 0.778841 0.123286 0.059 Uiso 1 1 calc R U . . .
N8 N 0.1335(4) 0.80956(14) -0.0457(3) 0.0396(13) Uani 1 1 d . U . . .
H8 H 0.120099 0.792564 -0.079060 0.047 Uiso 1 1 calc R U . . .
O1 O 0.1084(3) 0.59676(10) 0.2260(2) 0.0418(11) Uani 1 1 d . U . . .
O2 O 0.3025(3) 0.59721(11) 0.3811(2) 0.0432(11) Uani 1 1 d . U . . .
O3 O 0.0580(3) 0.65819(11) 0.3637(2) 0.0455(11) Uani 1 1 d . U . . .
O4 O -0.1423(3) 0.64052(11) 0.2083(2) 0.0464(11) Uani 1 1 d . U . . .
O5 O 0.4153(4) 0.53523(12) 0.0299(2) 0.0523(12) Uani 1 1 d . U . . .
O6 O 0.5713(3) 0.75064(10) 0.3407(2) 0.0405(11) Uani 1 1 d . U . . .
O7 O 0.3780(4) 0.80606(11) 0.3848(2) 0.0564(12) Uani 1 1 d . U . . .
O8 O 0.0610(3) 0.73884(11) -0.0111(2) 0.0445(11) Uani 1 1 d . U . . .
C80 C 0.3016(6) 0.6902(2) 0.1006(4) 0.079(2) Uani 1 1 d . U . . .
H80A H 0.275801 0.669313 0.126009 0.118 Uiso 1 1 calc R U . . .
H80B H 0.261794 0.687694 0.051802 0.118 Uiso 1 1 calc R U . . .
H80C H 0.280877 0.714930 0.117509 0.118 Uiso 1 1 calc R U . . .
O14 O 0.4224(4) 0.68818(13) 0.1099(2) 0.0654(13) Uani 1 1 d . U . . .
H14A H 0.442045 0.701543 0.079990 0.098 Uiso 1 1 calc R U . . .
C83 C 0.2762(7) 0.7846(2) 0.2252(4) 0.097(3) Uani 1 1 d . U . . .
H83A H 0.257049 0.757171 0.224193 0.145 Uiso 1 1 calc R U . . .
H83B H 0.330650 0.791095 0.269537 0.145 Uiso 1 1 calc R U . . .
H83C H 0.314191 0.790542 0.188477 0.145 Uiso 1 1 calc R U . . .
O9 O 0.1771(5) 0.80491(13) 0.2164(3) 0.0786(15) Uani 1 1 d . U . . .
H9 H 0.194321 0.828159 0.224641 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C1AA 1.529(7) . ?
C0AA C25 1.507(8) . ?
C1AA C3 1.390(7) . ?
C1AA C7 1.386(7) . ?
C3 C4 1.379(7) . ?
C3 O2 1.404(6) . ?
C4 C5 1.380(7) . ?
C4 C8 1.545(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(7) . ?
C6 C7 1.387(7) . ?
C6 N3 1.422(7) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(8) . ?
C9 C10 1.390(8) . ?
C9 C14 1.374(7) . ?
C10 C11 1.395(8) . ?
C10 O3 1.390(6) . ?
C11 C12 1.387(8) . ?
C11 C15 1.527(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(8) . ?
C13 C14 1.360(8) . ?
C13 N5 1.428(7) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(8) . ?
C16 C17 1.378(7) . ?
C16 C21 1.378(7) . ?
C17 C18 1.392(7) . ?
C17 O4 1.402(6) . ?
C18 C19 1.400(7) . ?
C18 C22 1.522(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(8) . ?
C20 C21 1.377(8) . ?
C20 N7 1.448(7) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.510(7) . ?
C23 C24 1.386(7) . ?
C23 C28 1.393(7) . ?
C24 C25 1.400(8) . ?
C24 O1 1.392(6) . ?
C25 C26 1.389(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(8) . ?
C27 C28 1.413(7) . ?
C27 N1 1.418(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.452(8) . ?
C29 N1 1.351(7) . ?
C29 O5 1.238(6) . ?
C30 C31 1.384(8) . ?
C30 N2 1.386(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.428(8) . ?
C32 C33 1.402(8) . ?
C32 C37 1.396(8) . ?
C33 C34 1.394(8) . ?
C33 N2 1.368(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.366(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.414(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.462(8) . ?
C38 N3 1.319(7) . ?
C38 O6 1.260(7) . ?
C39 C40 1.377(8) . ?
C39 N4 1.381(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.421(8) . ?
C41 C42 1.408(8) . ?
C41 C46 1.390(8) . ?
C42 C43 1.395(8) . ?
C42 N4 1.372(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.469(9) . ?
C47 N5 1.340(7) . ?
C47 O7 1.253(7) . ?
C48 C49 1.368(8) . ?
C48 N6 1.382(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.426(9) . ?
C50 C51 1.404(9) . ?
C50 C55 1.393(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.376(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.347(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(9) . ?
C55 N6 1.390(8) . ?
C56 C57 1.473(8) . ?
C56 N7 1.340(7) . ?
C56 O8 1.226(7) . ?
C57 C58 1.351(8) . ?
C57 N8 1.365(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.412(8) . ?
C59 C60 1.414(8) . ?
C59 C64 1.425(8) . ?
C60 C61 1.376(8) . ?
C60 N8 1.379(7) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(8) . ?
C62 H62 0.9500 . ?
C62 C63 1.395(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(8) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
C65 C2A 1.458(15) . ?
C65 C2B 1.388(14) . ?
C65 O4 1.444(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.487(19) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C1B 1.493(19) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.509(8) . ?
C70 O1 1.443(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.567(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.513(8) . ?
C73 O2 1.440(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.486(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.498(9) . ?
C76 O3 1.454(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.525(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
Cl1 Li1 2.424(10) . ?
Li1 O6 1.962(10) . ?
Li1 O7 1.881(11) . ?
Li1 O8 1.860(12) 4_676 ?
N1 H1 0.8800 . ?
N2 H2 0.8800 . ?
N3 H3 0.8800 . ?
N4 H4 0.8800 . ?
N5 H5A 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7A 0.8800 . ?
N8 H8 0.8800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 O14 1.369(7) . ?
O14 H14A 0.8400 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C83 O9 1.323(7) . ?
O9 H9 0.8400 . ?

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
H0AA C0AA H0AB 108.3 . . ?
C1AA C0AA H0AA 109.8 . . ?
C1AA C0AA H0AB 109.8 . . ?
C25 C0AA H0AA 109.8 . . ?
C25 C0AA H0AB 109.8 . . ?
C25 C0AA C1AA 109.2(4) . . ?
C3 C1AA C0AA 123.2(5) . . ?
C7 C1AA C0AA 118.5(6) . . ?
C7 C1AA C3 118.3(5) . . ?
C1AA C3 O2 118.3(5) . . ?
C4 C3 C1AA 120.2(5) . . ?
C4 C3 O2 121.4(6) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 C8 121.0(5) . . ?
C5 C4 C8 119.0(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C7 118.4(5) . . ?
C5 C6 N3 123.3(5) . . ?
C7 C6 N3 118.3(6) . . ?
C1AA C7 C6 121.7(5) . . ?
C1AA C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C4 C8 H8A 109.9 . . ?
C4 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 C4 108.8(5) . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C10 C9 C8 119.6(6) . . ?
C14 C9 C8 121.0(6) . . ?
C14 C9 C10 118.6(6) . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 O3 119.1(6) . . ?
O3 C10 C11 119.4(6) . . ?
C10 C11 C15 121.3(6) . . ?
C12 C11 C10 117.7(6) . . ?
C12 C11 C15 120.6(6) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(6) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 N5 118.4(6) . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 N5 121.8(6) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 C9 121.4(6) . . ?
C13 C14 H14 119.3 . . ?
C11 C15 H15A 109.6 . . ?
C11 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C11 110.1(4) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C17 C16 C15 123.4(6) . . ?
C21 C16 C15 118.2(5) . . ?
C21 C16 C17 118.4(6) . . ?
C16 C17 C18 122.5(5) . . ?
C16 C17 O4 119.7(6) . . ?
C18 C17 O4 117.8(5) . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 C22 122.8(5) . . ?
C19 C18 C22 118.5(6) . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.5(6) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 N7 121.2(6) . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 N7 118.2(6) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C23 C22 C18 110.6(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C24 C23 C22 121.8(6) . . ?
C24 C23 C28 117.6(5) . . ?
C28 C23 C22 120.6(6) . . ?
C23 C24 C25 123.2(6) . . ?
C23 C24 O1 119.0(6) . . ?
O1 C24 C25 117.8(6) . . ?
C24 C25 C0AA 120.7(6) . . ?
C26 C25 C0AA 121.4(6) . . ?
C26 C25 C24 117.5(6) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.3(6) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 N1 124.0(6) . . ?
C28 C27 N1 116.2(6) . . ?
C23 C28 C27 120.4(6) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N1 C29 C30 116.6(6) . . ?
O5 C29 C30 120.5(6) . . ?
O5 C29 N1 122.8(6) . . ?
C31 C30 C29 132.8(6) . . ?
C31 C30 N2 107.6(6) . . ?
N2 C30 C29 119.6(6) . . ?
C30 C31 H31 126.1 . . ?
C30 C31 C32 107.9(5) . . ?
C32 C31 H31 126.1 . . ?
C33 C32 C31 106.6(6) . . ?
C37 C32 C31 134.0(7) . . ?
C37 C32 C33 119.4(6) . . ?
C34 C33 C32 122.1(7) . . ?
N2 C33 C32 108.0(6) . . ?
N2 C33 C34 129.8(7) . . ?
C33 C34 H34 121.3 . . ?
C35 C34 C33 117.5(7) . . ?
C35 C34 H34 121.3 . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.2(6) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.6(7) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 H37 120.4 . . ?
C36 C37 C32 119.2(6) . . ?
C36 C37 H37 120.4 . . ?
N3 C38 C39 117.3(6) . . ?
O6 C38 C39 120.2(6) . . ?
O6 C38 N3 122.4(5) . . ?
C40 C39 C38 134.4(7) . . ?
C40 C39 N4 108.6(5) . . ?
N4 C39 C38 116.8(6) . . ?
C39 C40 H40 126.5 . . ?
C39 C40 C41 107.0(5) . . ?
C41 C40 H40 126.5 . . ?
C42 C41 C40 107.7(6) . . ?
C46 C41 C40 133.2(7) . . ?
C46 C41 C42 119.0(6) . . ?
C43 C42 C41 122.4(6) . . ?
N4 C42 C41 106.9(5) . . ?
N4 C42 C43 130.7(6) . . ?
C42 C43 H43 121.6 . . ?
C44 C43 C42 116.8(6) . . ?
C44 C43 H43 121.6 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.9(6) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(6) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 H46 120.6 . . ?
C45 C46 C41 118.9(6) . . ?
C45 C46 H46 120.6 . . ?
N5 C47 C48 117.3(7) . . ?
O7 C47 C48 119.4(7) . . ?
O7 C47 N5 123.3(6) . . ?
C49 C48 C47 134.0(8) . . ?
C49 C48 N6 108.6(6) . . ?
N6 C48 C47 117.3(7) . . ?
C48 C49 H49 126.6 . . ?
C48 C49 C50 106.8(6) . . ?
C50 C49 H49 126.6 . . ?
C51 C50 C49 132.9(8) . . ?
C55 C50 C49 108.7(6) . . ?
C55 C50 C51 118.4(7) . . ?
C50 C51 H51 121.4 . . ?
C52 C51 C50 117.2(7) . . ?
C52 C51 H51 121.4 . . ?
C51 C52 H52 118.4 . . ?
C51 C52 C53 123.2(7) . . ?
C53 C52 H52 118.4 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(7) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 121.2 . . ?
C53 C54 C55 117.5(7) . . ?
C55 C54 H54 121.2 . . ?
C54 C55 C50 123.2(7) . . ?
N6 C55 C50 106.0(7) . . ?
N6 C55 C54 130.8(8) . . ?
N7 C56 C57 114.6(7) . . ?
O8 C56 C57 122.9(6) . . ?
O8 C56 N7 122.4(6) . . ?
C58 C57 C56 134.5(7) . . ?
C58 C57 N8 109.1(5) . . ?
N8 C57 C56 116.3(6) . . ?
C57 C58 H58 125.9 . . ?
C57 C58 C59 108.1(6) . . ?
C59 C58 H58 125.9 . . ?
C58 C59 C60 106.7(5) . . ?
C58 C59 C64 135.2(7) . . ?
C60 C59 C64 118.0(6) . . ?
C61 C60 C59 123.0(6) . . ?
C61 C60 N8 130.5(7) . . ?
N8 C60 C59 106.5(5) . . ?
C60 C61 H61 121.2 . . ?
C60 C61 C62 117.7(6) . . ?
C62 C61 H61 121.2 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.5(6) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 118.7 . . ?
C64 C63 C62 122.6(6) . . ?
C64 C63 H63 118.7 . . ?
C59 C64 H64 120.9 . . ?
C63 C64 C59 118.2(6) . . ?
C63 C64 H64 120.9 . . ?
H65A C65 H65B 108.2 . . ?
H65C C65 H65D 106.8 . . ?
C2A C65 H65A 109.7 . . ?
C2A C65 H65B 109.7 . . ?
C2B C65 H65C 107.0 . . ?
C2B C65 H65D 107.0 . . ?
C2B C65 O4 121.1(10) . . ?
O4 C65 H65A 109.7 . . ?
O4 C65 H65B 109.7 . . ?
O4 C65 H65C 107.0 . . ?
O4 C65 H65D 107.0 . . ?
O4 C65 C2A 109.8(9) . . ?
C65 C2A H2AA 106.8 . . ?
C65 C2A H2AB 106.8 . . ?
C65 C2A C1A 122(2) . . ?
H2AA C2A H2AB 106.7 . . ?
C1A C2A H2AA 106.8 . . ?
C1A C2A H2AB 106.8 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C65 C2B H2BA 108.4 . . ?
C65 C2B H2BB 108.4 . . ?
C65 C2B C1B 115(3) . . ?
H2BA C2B H2BB 107.5 . . ?
C1B C2B H2BA 108.4 . . ?
C1B C2B H2BB 108.4 . . ?
C2B C1B H1BA 109.5 . . ?
C2B C1B H1BB 109.5 . . ?
C2B C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
H70A C70 H70B 108.5 . . ?
C71 C70 H70A 110.2 . . ?
C71 C70 H70B 110.2 . . ?
O1 C70 H70A 110.2 . . ?
O1 C70 H70B 110.2 . . ?
O1 C70 C71 107.6(5) . . ?
C70 C71 H71A 109.8 . . ?
C70 C71 H71B 109.8 . . ?
C70 C71 C72 109.5(6) . . ?
H71A C71 H71B 108.2 . . ?
C72 C71 H71A 109.8 . . ?
C72 C71 H71B 109.8 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 108.1 . . ?
C74 C73 H73A 109.6 . . ?
C74 C73 H73B 109.6 . . ?
O2 C73 H73A 109.6 . . ?
O2 C73 H73B 109.6 . . ?
O2 C73 C74 110.3(5) . . ?
C73 C74 H74A 109.4 . . ?
C73 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
C75 C74 C73 111.1(6) . . ?
C75 C74 H74A 109.4 . . ?
C75 C74 H74B 109.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H76A C76 H76B 107.5 . . ?
C77 C76 H76A 108.5 . . ?
C77 C76 H76B 108.5 . . ?
O3 C76 H76A 108.5 . . ?
O3 C76 H76B 108.5 . . ?
O3 C76 C77 115.3(6) . . ?
C76 C77 H77A 109.1 . . ?
C76 C77 H77B 109.1 . . ?
C76 C77 C78 112.3(7) . . ?
H77A C77 H77B 107.9 . . ?
C78 C77 H77A 109.1 . . ?
C78 C77 H77B 109.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O6 Li1 Cl1 102.4(4) . . ?
O7 Li1 Cl1 109.1(4) . . ?
O7 Li1 O6 115.8(6) . . ?
O8 Li1 Cl1 116.4(5) 4_676 . ?
O8 Li1 O6 106.0(5) 4_676 . ?
O8 Li1 O7 107.3(5) 4_676 . ?
C27 N1 H1 117.0 . . ?
C29 N1 C27 126.0(5) . . ?
C29 N1 H1 117.0 . . ?
C30 N2 H2 125.1 . . ?
C33 N2 C30 109.9(5) . . ?
C33 N2 H2 125.1 . . ?
C6 N3 H3 116.5 . . ?
C38 N3 C6 127.0(5) . . ?
C38 N3 H3 116.5 . . ?
C39 N4 H4 125.1 . . ?
C42 N4 C39 109.8(5) . . ?
C42 N4 H4 125.1 . . ?
C13 N5 H5A 117.6 . . ?
C47 N5 C13 124.8(5) . . ?
C47 N5 H5A 117.6 . . ?
C48 N6 C55 109.9(6) . . ?
C48 N6 H6 125.1 . . ?
C55 N6 H6 125.1 . . ?
C20 N7 H7A 114.5 . . ?
C56 N7 C20 131.0(5) . . ?
C56 N7 H7A 114.5 . . ?
C57 N8 C60 109.5(5) . . ?
C57 N8 H8 125.2 . . ?
C60 N8 H8 125.2 . . ?
C24 O1 C70 112.1(4) . . ?
C3 O2 C73 110.2(4) . . ?
C10 O3 C76 111.4(4) . . ?
C17 O4 C65 112.7(5) . . ?
C38 O6 Li1 145.5(5) . . ?
C47 O7 Li1 154.7(5) . . ?
C56 O8 Li1 162.5(5) . 4_575 ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O14 C80 H80A 109.5 . . ?
O14 C80 H80B 109.5 . . ?
O14 C80 H80C 109.5 . . ?
C80 O14 H14A 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O9 C83 H83A 109.5 . . ?
O9 C83 H83B 109.5 . . ?
O9 C83 H83C 109.5 . . ?
C83 O9 H9 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C0AA C1AA C3 C4 -170.8(5) . . . . ?
C0AA C1AA C3 O2 7.0(8) . . . . ?
C0AA C1AA C7 C6 175.9(5) . . . . ?
C0AA C25 C26 C27 -173.5(5) . . . . ?
C1AA C0AA C25 C24 -67.0(6) . . . . ?
C1AA C0AA C25 C26 105.9(6) . . . . ?
C1AA C3 C4 C5 -6.4(8) . . . . ?
C1AA C3 C4 C8 172.7(5) . . . . ?
C1AA C3 O2 C73 93.8(6) . . . . ?
C3 C1AA C7 C6 -2.7(8) . . . . ?
C3 C4 C5 C6 -0.3(8) . . . . ?
C3 C4 C8 C9 -123.9(6) . . . . ?
C4 C3 O2 C73 -88.4(6) . . . . ?
C4 C5 C6 C7 5.2(8) . . . . ?
C4 C5 C6 N3 -175.0(5) . . . . ?
C4 C8 C9 C10 76.5(6) . . . . ?
C4 C8 C9 C14 -92.8(6) . . . . ?
C5 C4 C8 C9 55.2(7) . . . . ?
C5 C6 C7 C1AA -3.7(8) . . . . ?
C5 C6 N3 C38 32.1(8) . . . . ?
C7 C1AA C3 C4 7.7(8) . . . . ?
C7 C1AA C3 O2 -174.5(5) . . . . ?
C7 C6 N3 C38 -148.1(5) . . . . ?
C8 C4 C5 C6 -179.3(5) . . . . ?
C8 C9 C10 C11 -163.2(5) . . . . ?
C8 C9 C10 O3 12.6(7) . . . . ?
C8 C9 C14 C13 167.1(5) . . . . ?
C9 C10 C11 C12 -6.4(8) . . . . ?
C9 C10 C11 C15 165.7(5) . . . . ?
C9 C10 O3 C76 109.1(6) . . . . ?
C10 C9 C14 C13 -2.3(8) . . . . ?
C10 C11 C12 C13 2.5(8) . . . . ?
C10 C11 C15 C16 -79.7(7) . . . . ?
C11 C10 O3 C76 -75.0(6) . . . . ?
C11 C12 C13 C14 1.4(9) . . . . ?
C11 C12 C13 N5 177.8(5) . . . . ?
C11 C15 C16 C17 117.3(6) . . . . ?
C11 C15 C16 C21 -61.4(7) . . . . ?
C12 C11 C15 C16 92.1(6) . . . . ?
C12 C13 C14 C9 -1.5(9) . . . . ?
C12 C13 N5 C47 -134.2(6) . . . . ?
C14 C9 C10 C11 6.3(8) . . . . ?
C14 C9 C10 O3 -177.9(5) . . . . ?
C14 C13 N5 C47 42.2(9) . . . . ?
C15 C11 C12 C13 -169.6(5) . . . . ?
C15 C16 C17 C18 -172.3(5) . . . . ?
C15 C16 C17 O4 6.7(8) . . . . ?
C15 C16 C21 C20 176.9(5) . . . . ?
C16 C17 C18 C19 -6.0(8) . . . . ?
C16 C17 C18 C22 171.7(5) . . . . ?
C16 C17 O4 C65 83.6(7) . . . . ?
C17 C16 C21 C20 -1.8(8) . . . . ?
C17 C18 C19 C20 1.1(8) . . . . ?
C17 C18 C22 C23 -114.7(6) . . . . ?
C18 C17 O4 C65 -97.3(6) . . . . ?
C18 C19 C20 C21 3.2(8) . . . . ?
C18 C19 C20 N7 -177.3(5) . . . . ?
C18 C22 C23 C24 71.7(6) . . . . ?
C18 C22 C23 C28 -106.7(6) . . . . ?
C19 C18 C22 C23 63.0(7) . . . . ?
C19 C20 C21 C16 -2.9(9) . . . . ?
C19 C20 N7 C56 18.9(9) . . . . ?
C21 C16 C17 C18 6.4(8) . . . . ?
C21 C16 C17 O4 -174.5(5) . . . . ?
C21 C20 N7 C56 -161.6(6) . . . . ?
C22 C18 C19 C20 -176.7(5) . . . . ?
C22 C23 C24 C25 -174.1(5) . . . . ?
C22 C23 C24 O1 3.1(7) . . . . ?
C22 C23 C28 C27 177.8(4) . . . . ?
C23 C24 C25 C0AA 169.4(5) . . . . ?
C23 C24 C25 C26 -3.8(7) . . . . ?
C23 C24 O1 C70 92.3(6) . . . . ?
C24 C23 C28 C27 -0.7(7) . . . . ?
C24 C25 C26 C27 -0.3(7) . . . . ?
C25 C0AA C1AA C3 120.9(6) . . . . ?
C25 C0AA C1AA C7 -57.6(7) . . . . ?
C25 C24 O1 C70 -90.3(6) . . . . ?
C25 C26 C27 C28 3.8(8) . . . . ?
C25 C26 C27 N1 -175.9(5) . . . . ?
C26 C27 C28 C23 -3.2(7) . . . . ?
C26 C27 N1 C29 36.7(8) . . . . ?
C28 C23 C24 C25 4.3(7) . . . . ?
C28 C23 C24 O1 -178.4(4) . . . . ?
C28 C27 N1 C29 -143.0(5) . . . . ?
C29 C30 C31 C32 -175.9(6) . . . . ?
C29 C30 N2 C33 177.1(5) . . . . ?
C30 C29 N1 C27 167.2(5) . . . . ?
C30 C31 C32 C33 -1.9(6) . . . . ?
C30 C31 C32 C37 176.8(7) . . . . ?
C31 C30 N2 C33 -0.9(6) . . . . ?
C31 C32 C33 C34 -179.3(5) . . . . ?
C31 C32 C33 N2 1.3(6) . . . . ?
C31 C32 C37 C36 -178.7(6) . . . . ?
C32 C33 C34 C35 -1.8(9) . . . . ?
C32 C33 N2 C30 -0.3(6) . . . . ?
C33 C32 C37 C36 -0.1(9) . . . . ?
C33 C34 C35 C36 0.2(10) . . . . ?
C34 C33 N2 C30 -179.6(6) . . . . ?
C34 C35 C36 C37 1.5(11) . . . . ?
C35 C36 C37 C32 -1.5(10) . . . . ?
C37 C32 C33 C34 1.8(9) . . . . ?
C37 C32 C33 N2 -177.6(5) . . . . ?
C38 C39 C40 C41 -173.9(6) . . . . ?
C38 C39 N4 C42 175.1(5) . . . . ?
C39 C38 N3 C6 171.6(5) . . . . ?
C39 C38 O6 Li1 73.9(10) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C39 C40 C41 C46 178.9(6) . . . . ?
C40 C39 N4 C42 -0.5(6) . . . . ?
C40 C41 C42 C43 178.9(5) . . . . ?
C40 C41 C42 N4 0.2(6) . . . . ?
C40 C41 C46 C45 179.4(6) . . . . ?
C41 C42 C43 C44 1.7(9) . . . . ?
C41 C42 N4 C39 0.2(6) . . . . ?
C42 C41 C46 C45 -1.2(8) . . . . ?
C42 C43 C44 C45 -1.0(9) . . . . ?
C43 C42 N4 C39 -178.3(6) . . . . ?
C43 C44 C45 C46 -0.8(10) . . . . ?
C44 C45 C46 C41 1.9(9) . . . . ?
C46 C41 C42 C43 -0.6(9) . . . . ?
C46 C41 C42 N4 -179.3(5) . . . . ?
C47 C48 C49 C50 177.6(6) . . . . ?
C47 C48 N6 C55 -178.3(5) . . . . ?
C48 C47 N5 C13 177.6(5) . . . . ?
C48 C47 O7 Li1 55.7(14) . . . . ?
C48 C49 C50 C51 -179.7(7) . . . . ?
C48 C49 C50 C55 0.9(8) . . . . ?
C49 C48 N6 C55 0.4(7) . . . . ?
C49 C50 C51 C52 179.3(8) . . . . ?
C49 C50 C55 C54 179.2(6) . . . . ?
C49 C50 C55 N6 -0.7(7) . . . . ?
C50 C51 C52 C53 2.6(13) . . . . ?
C50 C55 N6 C48 0.2(7) . . . . ?
C51 C50 C55 C54 -0.2(11) . . . . ?
C51 C50 C55 N6 179.9(6) . . . . ?
C51 C52 C53 C54 -2.0(13) . . . . ?
C52 C53 C54 C55 0.2(11) . . . . ?
C53 C54 C55 C50 0.9(11) . . . . ?
C53 C54 C55 N6 -179.3(7) . . . . ?
C54 C55 N6 C48 -179.7(7) . . . . ?
C55 C50 C51 C52 -1.5(11) . . . . ?
C56 C57 C58 C59 -176.4(6) . . . . ?
C56 C57 N8 C60 176.1(5) . . . . ?
C57 C56 N7 C20 174.4(5) . . . . ?
C57 C56 O8 Li1 -6(2) . . . 4_575 ?
C57 C58 C59 C60 0.7(7) . . . . ?
C57 C58 C59 C64 179.9(7) . . . . ?
C58 C57 N8 C60 -1.3(6) . . . . ?
C58 C59 C60 C61 176.9(5) . . . . ?
C58 C59 C60 N8 -1.5(6) . . . . ?
C58 C59 C64 C63 -177.7(7) . . . . ?
C59 C60 C61 C62 1.6(8) . . . . ?
C59 C60 N8 C57 1.7(6) . . . . ?
C60 C59 C64 C63 1.5(9) . . . . ?
C60 C61 C62 C63 0.3(8) . . . . ?
C61 C60 N8 C57 -176.4(6) . . . . ?
C61 C62 C63 C64 -1.3(10) . . . . ?
C62 C63 C64 C59 0.3(10) . . . . ?
C64 C59 C60 C61 -2.5(9) . . . . ?
C64 C59 C60 N8 179.1(5) . . . . ?
C2A C65 O4 C17 160.4(11) . . . . ?
C2B C65 O4 C17 99.1(14) . . . . ?
C71 C70 O1 C24 -180.0(5) . . . . ?
C74 C73 O2 C3 -176.5(5) . . . . ?
C77 C76 O3 C10 -80.1(7) . . . . ?
Cl1 Li1 O7 C47 -62.3(14) . . . . ?
N1 C27 C28 C23 176.5(4) . . . . ?
N1 C29 C30 C31 -7.7(9) . . . . ?
N1 C29 C30 N2 174.9(5) . . . . ?
N2 C30 C31 C32 1.7(6) . . . . ?
N2 C33 C34 C35 177.4(6) . . . . ?
N3 C6 C7 C1AA 176.5(5) . . . . ?
N3 C38 C39 C40 -3.2(9) . . . . ?
N3 C38 C39 N4 -177.4(5) . . . . ?
N3 C38 O6 Li1 -110.1(8) . . . . ?
N4 C39 C40 C41 0.6(6) . . . . ?
N4 C42 C43 C44 -179.9(6) . . . . ?
N5 C13 C14 C9 -177.8(5) . . . . ?
N5 C47 C48 C49 10.9(10) . . . . ?
N5 C47 C48 N6 -170.8(5) . . . . ?
N5 C47 O7 Li1 -126.4(11) . . . . ?
N6 C48 C49 C50 -0.8(7) . . . . ?
N7 C20 C21 C16 177.6(5) . . . . ?
N7 C56 C57 C58 1.2(10) . . . . ?
N7 C56 C57 N8 -175.4(5) . . . . ?
N7 C56 O8 Li1 171.8(15) . . . 4_575 ?
N8 C57 C58 C59 0.4(7) . . . . ?
N8 C60 C61 C62 179.5(5) . . . . ?
O1 C24 C25 C0AA -7.9(7) . . . . ?
O1 C24 C25 C26 178.9(4) . . . . ?
O1 C70 C71 C72 179.8(5) . . . . ?
O2 C3 C4 C5 175.9(5) . . . . ?
O2 C3 C4 C8 -5.0(8) . . . . ?
O2 C73 C74 C75 64.7(8) . . . . ?
O3 C10 C11 C12 177.9(5) . . . . ?
O3 C10 C11 C15 -10.1(8) . . . . ?
O3 C76 C77 C78 -72.6(8) . . . . ?
O4 C17 C18 C19 174.9(5) . . . . ?
O4 C17 C18 C22 -7.4(8) . . . . ?
O4 C65 C2A C1A -58(3) . . . . ?
O4 C65 C2B C1B 61(4) . . . . ?
O5 C29 C30 C31 169.2(6) . . . . ?
O5 C29 C30 N2 -8.2(8) . . . . ?
O5 C29 N1 C27 -9.6(9) . . . . ?
O6 C38 C39 C40 172.9(6) . . . . ?
O6 C38 C39 N4 -1.3(8) . . . . ?
O6 C38 N3 C6 -4.4(9) . . . . ?
O6 Li1 O7 C47 -177.2(10) . . . . ?
O7 C47 C48 C49 -171.1(7) . . . . ?
O7 C47 C48 N6 7.2(8) . . . . ?
O7 C47 N5 C13 -0.3(10) . . . . ?
O8 C56 C57 C58 178.9(6) . . . . ?
O8 C56 C57 N8 2.3(8) . . . . ?
O8 C56 N7 C20 -3.3(10) . . . . ?
O8 Li1 O7 C47 64.7(13) 4_676 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 736.9 146.2 ?
2 0.000 0.500 0.500 736.9 146.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
