# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_HCCP3
_database_code_depnum_ccdc_archive 'CCDC 1990576'
loop_
_audit_author_name
_audit_author_address
'Younghun Kim'
;Yonsei University
South Korea
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-07-27 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C40 H58 Li N10 O7, 1.5(C2 H3 N)'
_chemical_formula_sum            'C43 H62.50 Cl Li N11.50 O7'
_chemical_formula_weight         894.93
_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 0.0030 0.0020 '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 0.1450 0.1560 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7210(19)
_cell_length_b                   14.384(3)
_cell_length_c                   17.153(3)
_cell_angle_alpha                88.50(3)
_cell_angle_beta                 86.85(3)
_cell_angle_gamma                77.08(3)
_cell_volume                     2334.0(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    72684
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.999
_cell_measurement_theta_min      1.488
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
(HKL3000sm Scalepack; Otwinowski & Minor, 1997)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   none
_exptl_transmission_factor_min   none
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20744
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.836
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'CCD Detector'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9081
_reflns_number_total             10770
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.059
_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)+(0.1030P)²+0.6520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1559
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: N57(0.5) C58(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
3.a Rotating group:
 O63(H63A,H63B), O64(H64A,H64B), O65(H65A,H65B)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C29(H29A,H29B), C43(H43A,H43B), C45(H45A,H45B), C46(H46A,
 H46B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B), C52(H52A,H52B),
 C54(H54A,H54B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N11(H11), N17(H17), N23(H23), C3(H3), C4(H4), C8(H8), C9(H9),
 C14(H14), C15(H15), C20(H20), C21(H21), C37(H37), C42(H42)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C62(H62A,H62B,H62C), C59(H59A,
 H59B,H59C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl56 Cl 0.54770(3) 0.28767(2) 0.27925(2) 0.01940(10) Uani 1 1 d . . . . .
O44 O 0.79306(11) 0.52338(8) 0.54482(8) 0.0237(3) Uani 1 1 d . . . . .
O47 O 0.83368(12) 0.67978(8) 0.38295(8) 0.0269(3) Uani 1 1 d . . . . .
O50 O 0.95410(12) 0.66278(9) 0.21966(8) 0.0301(3) Uani 1 1 d . . . . .
O53 O 0.85548(14) 0.57843(9) 0.08756(8) 0.0316(3) Uani 1 1 d . . . . .
O63 O 0.61473(13) 0.29416(8) 0.82254(8) 0.0269(3) Uani 1 1 d . . . . .
H63A H 0.6859 0.2603 0.7971 0.040 Uiso 1 1 d GR . . . .
H63B H 0.5642 0.2545 0.8368 0.040 Uiso 1 1 d GR . . . .
O64 O 0.55907(15) 0.50358(8) 0.79441(8) 0.0301(3) Uani 1 1 d . . . . .
H64A H 0.5306 0.5504 0.7636 0.045 Uiso 1 1 d GR . . . .
H64B H 0.6484 0.4965 0.7928 0.045 Uiso 1 1 d GR . . . .
O65 O 0.31932(12) 0.38165(9) 0.74718(9) 0.0335(3) Uani 1 1 d . . . . .
H65A H 0.2832 0.3726 0.7927 0.050 Uiso 1 1 d GR . . . .
H65B H 0.3158 0.3316 0.7221 0.050 Uiso 1 1 d GR . . . .
N1 N 0.62362(13) 0.06893(9) 0.35891(8) 0.0194(3) Uani 1 1 d . . . . .
H1 H 0.6044 0.1254 0.3359 0.023 Uiso 1 1 calc R . . . .
N11 N 0.64427(13) 0.09927(9) 0.16309(9) 0.0207(3) Uani 1 1 d . . . . .
H11 H 0.5907 0.1507 0.1844 0.025 Uiso 1 1 calc R . . . .
N17 N 0.86619(13) 0.25089(9) 0.18748(8) 0.0193(3) Uani 1 1 d . . . . .
H17 H 0.7835 0.2604 0.2132 0.023 Uiso 1 1 calc R . . . .
N23 N 0.83602(13) 0.22043(9) 0.37855(8) 0.0182(3) Uani 1 1 d . . . . .
H23 H 0.7607 0.2396 0.3511 0.022 Uiso 1 1 calc R . . . .
N33 N 0.59940(13) 0.28820(9) 0.53406(8) 0.0185(3) Uani 1 1 d . . . . .
N34 N 0.54911(13) 0.29269(9) 0.60831(9) 0.0208(3) Uani 1 1 d . . . . .
N35 N 0.57642(13) 0.37034(9) 0.63802(9) 0.0205(3) Uani 1 1 d . . . . .
N38 N 0.66579(13) 0.36172(9) 0.03866(8) 0.0195(3) Uani 1 1 d . . . . .
N39 N 0.62885(14) 0.38949(9) -0.03384(9) 0.0224(3) Uani 1 1 d . . . . .
N40 N 0.66193(14) 0.47268(9) -0.04768(9) 0.0224(3) Uani 1 1 d . . . . .
C2 C 0.68008(15) 0.05041(10) 0.43065(10) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.69386(16) -0.04552(11) 0.44607(11) 0.0217(3) Uani 1 1 d . . . . .
H3 H 0.7295 -0.0787 0.4919 0.026 Uiso 1 1 calc R . . . .
C4 C 0.64536(16) -0.08594(10) 0.38120(11) 0.0218(3) Uani 1 1 d . . . . .
H4 H 0.6437 -0.1512 0.3756 0.026 Uiso 1 1 calc R . . . .
C5 C 0.60119(15) -0.01403(10) 0.32795(10) 0.0198(3) Uani 1 1 d . . . . .
C6 C 0.53869(16) -0.01550(11) 0.24941(10) 0.0220(3) Uani 1 1 d . . . . .
C7 C 0.64052(17) 0.00693(11) 0.18544(11) 0.0230(3) Uani 1 1 d . . . . .
C8 C 0.7422(2) -0.05205(12) 0.13969(13) 0.0326(4) Uani 1 1 d . . . . .
H8 H 0.7658 -0.1198 0.1425 0.039 Uiso 1 1 calc R . . . .
C9 C 0.8061(2) 0.00612(12) 0.08738(13) 0.0345(4) Uani 1 1 d . . . . .
H9 H 0.8791 -0.0158 0.0487 0.041 Uiso 1 1 calc R . . . .
C10 C 0.74351(17) 0.09959(11) 0.10276(11) 0.0230(3) Uani 1 1 d . . . . .
C12 C 0.77857(16) 0.18986(11) 0.06740(10) 0.0208(3) Uani 1 1 d . . . . .
C13 C 0.89291(16) 0.21656(11) 0.11275(10) 0.0214(3) Uani 1 1 d . . . . .
C14 C 1.03389(17) 0.21113(12) 0.09406(11) 0.0265(4) Uani 1 1 d . . . . .
H14 H 1.0828 0.1893 0.0462 0.032 Uiso 1 1 calc R . . . .
C15 C 1.09326(16) 0.24381(12) 0.15873(11) 0.0270(4) Uani 1 1 d . . . . .
H15 H 1.1889 0.2481 0.1618 0.032 Uiso 1 1 calc R . . . .
C16 C 0.98787(15) 0.26835(11) 0.21651(10) 0.0212(3) Uani 1 1 d . . . . .
C18 C 0.98838(15) 0.31158(11) 0.29560(11) 0.0215(3) Uani 1 1 d . . . . .
C19 C 0.96526(15) 0.24377(10) 0.36183(10) 0.0194(3) Uani 1 1 d . . . . .
C20 C 1.05401(16) 0.19933(11) 0.41765(11) 0.0230(3) Uani 1 1 d . . . . .
H20 H 1.1503 0.2019 0.4209 0.028 Uiso 1 1 calc R . . . .
C21 C 0.97706(16) 0.14871(11) 0.46981(10) 0.0216(3) Uani 1 1 d . . . . .
H21 H 1.0125 0.1119 0.5141 0.026 Uiso 1 1 calc R . . . .
C22 C 0.84236(15) 0.16275(10) 0.44454(10) 0.0184(3) Uani 1 1 d . . . . .
C24 C 0.71652(15) 0.12720(10) 0.48009(10) 0.0185(3) Uani 1 1 d . . . . .
C25 C 0.58271(15) 0.20967(10) 0.48519(10) 0.0184(3) Uani 1 1 d . . . . .
H25A H 0.5607 0.2347 0.4319 0.022 Uiso 1 1 calc R . . . .
H25B H 0.5017 0.1842 0.5068 0.022 Uiso 1 1 calc R . . . .
C26 C 0.74885(16) 0.08673(11) 0.56195(10) 0.0229(3) Uani 1 1 d . . . . .
H26A H 0.8300 0.0323 0.5587 0.034 Uiso 1 1 calc GR . . . .
H26B H 0.6664 0.0658 0.5854 0.034 Uiso 1 1 calc GR . . . .
H26C H 0.7708 0.1361 0.5943 0.034 Uiso 1 1 calc GR . . . .
C27 C 0.39504(17) 0.05695(12) 0.24748(12) 0.0261(4) Uani 1 1 d . . . . .
H27A H 0.3305 0.0410 0.2890 0.039 Uiso 1 1 calc GR . . . .
H27B H 0.3545 0.0545 0.1967 0.039 Uiso 1 1 calc GR . . . .
H27C H 0.4091 0.1213 0.2555 0.039 Uiso 1 1 calc GR . . . .
C28 C 0.5145(2) -0.11559(12) 0.23599(12) 0.0299(4) Uani 1 1 d . . . . .
H28A H 0.4712 -0.1165 0.1858 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.4516 -0.1321 0.2781 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.6052 -0.1621 0.2354 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.64248(16) 0.27082(10) 0.07057(10) 0.0204(3) Uani 1 1 d . . . . .
H29A H 0.5695 0.2512 0.0408 0.025 Uiso 1 1 calc R . . . .
H29B H 0.6060 0.2798 0.1255 0.025 Uiso 1 1 calc R . . . .
C30 C 0.82967(18) 0.17195(12) -0.01801(11) 0.0257(3) Uani 1 1 d . . . . .
H30A H 0.8545 0.2296 -0.0409 0.039 Uiso 1 1 calc GR . . . .
H30B H 0.7543 0.1559 -0.0471 0.039 Uiso 1 1 calc GR . . . .
H30C H 0.9130 0.1190 -0.0208 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.87248(18) 0.40451(11) 0.30152(12) 0.0263(4) Uani 1 1 d . . . . .
H31A H 0.7800 0.3901 0.2949 0.040 Uiso 1 1 calc GR . . . .
H31B H 0.8909 0.4496 0.2606 0.040 Uiso 1 1 calc GR . . . .
H31C H 0.8730 0.4328 0.3528 0.040 Uiso 1 1 calc GR . . . .
C32 C 1.13232(17) 0.33726(13) 0.30413(12) 0.0288(4) Uani 1 1 d . . . . .
H32A H 1.1332 0.3663 0.3551 0.043 Uiso 1 1 calc GR . . . .
H32B H 1.1476 0.3825 0.2626 0.043 Uiso 1 1 calc GR . . . .
H32C H 1.2077 0.2793 0.3001 0.043 Uiso 1 1 calc GR . . . .
C36 C 0.64206(15) 0.41553(10) 0.58163(10) 0.0196(3) Uani 1 1 d . . . . .
C37 C 0.65825(15) 0.36326(10) 0.51470(10) 0.0208(3) Uani 1 1 d . . . . .
H37 H 0.7010 0.3766 0.4658 0.025 Uiso 1 1 calc R . . . .
C41 C 0.71931(16) 0.49786(11) 0.01701(11) 0.0229(3) Uani 1 1 d . . . . .
C42 C 0.72213(17) 0.42731(11) 0.07263(11) 0.0227(3) Uani 1 1 d . . . . .
H42 H 0.7561 0.4251 0.1237 0.027 Uiso 1 1 calc R . . . .
C43 C 0.68283(17) 0.50749(11) 0.59800(11) 0.0239(3) Uani 1 1 d . . . . .
H43A H 0.5993 0.5610 0.5938 0.029 Uiso 1 1 calc R . . . .
H43B H 0.7144 0.5057 0.6520 0.029 Uiso 1 1 calc R . . . .
C45 C 0.74675(16) 0.59229(12) 0.48561(11) 0.0247(3) Uani 1 1 d . . . . .
H45A H 0.6882 0.6513 0.5089 0.030 Uiso 1 1 calc R . . . .
H45B H 0.6897 0.5673 0.4486 0.030 Uiso 1 1 calc R . . . .
C46 C 0.87846(16) 0.61259(11) 0.44396(11) 0.0233(3) Uani 1 1 d . . . . .
H46A H 0.9342 0.6391 0.4808 0.028 Uiso 1 1 calc R . . . .
H46B H 0.9382 0.5531 0.4221 0.028 Uiso 1 1 calc R . . . .
C48 C 0.94685(18) 0.71889(13) 0.34913(12) 0.0292(4) Uani 1 1 d . . . . .
H48A H 1.0088 0.7280 0.3909 0.035 Uiso 1 1 calc R . . . .
H48B H 0.9069 0.7824 0.3261 0.035 Uiso 1 1 calc R . . . .
C49 C 1.03462(18) 0.65675(13) 0.28691(12) 0.0292(4) Uani 1 1 d . . . . .
H49A H 1.1228 0.6787 0.2740 0.035 Uiso 1 1 calc R . . . .
H49B H 1.0602 0.5898 0.3059 0.035 Uiso 1 1 calc R . . . .
C51 C 1.03849(18) 0.62372(13) 0.15333(12) 0.0289(4) Uani 1 1 d . . . . .
H51A H 1.0753 0.5544 0.1616 0.035 Uiso 1 1 calc R . . . .
H51B H 1.1199 0.6543 0.1452 0.035 Uiso 1 1 calc R . . . .
C52 C 0.95082(19) 0.64036(13) 0.08319(12) 0.0301(4) Uani 1 1 d . . . . .
H52A H 0.8975 0.7076 0.0814 0.036 Uiso 1 1 calc R . . . .
H52B H 1.0127 0.6279 0.0351 0.036 Uiso 1 1 calc R . . . .
C54 C 0.7729(2) 0.58686(13) 0.02046(13) 0.0336(4) Uani 1 1 d . . . . .
H54A H 0.8314 0.5943 -0.0274 0.040 Uiso 1 1 calc R . . . .
H54B H 0.6930 0.6432 0.0248 0.040 Uiso 1 1 calc R . . . .
Li55 Li 0.5121(3) 0.38940(19) 0.75459(18) 0.0231(6) Uani 1 1 d . . . . .
N60 N 1.15227(17) -0.13542(12) 0.22102(11) 0.0372(4) Uani 1 1 d . . . . .
C61 C 1.07449(17) -0.06895(12) 0.24336(12) 0.0275(4) Uani 1 1 d . . . . .
C62 C 0.9756(2) 0.01571(14) 0.27305(14) 0.0386(5) Uani 1 1 d . . . . .
H62A H 0.9352 0.0557 0.2291 0.058 Uiso 1 1 calc GR . . . .
H62B H 1.0253 0.0519 0.3049 0.058 Uiso 1 1 calc GR . . . .
H62C H 0.8996 -0.0035 0.3050 0.058 Uiso 1 1 calc GR . . . .
N57 N 0.3815(5) 0.1705(3) 0.0154(3) 0.0630(13) Uani 0.5 1 d . . P A -1
C58 C 0.4376(5) 0.0928(4) 0.0061(3) 0.0503(12) Uani 0.5 1 d . . P A -1
C59 C 0.509(6) -0.001(4) -0.001(4) 0.084(4) Uani 0.5 1 d . . P A -1
H59A H 0.4750 -0.0296 -0.0449 0.126 Uiso 0.5 1 calc GR . P A -1
H59B H 0.4928 -0.0362 0.0474 0.126 Uiso 0.5 1 calc GR . P A -1
H59C H 0.6105 -0.0041 -0.0093 0.126 Uiso 0.5 1 calc GR . P A -1


_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
O44 C43 1.4227(19) . ?
O44 C45 1.419(2) . ?
O47 C46 1.424(2) . ?
O47 C48 1.4329(19) . ?
O50 C49 1.419(2) . ?
O50 C51 1.417(2) . ?
O53 C52 1.420(2) . ?
O53 C54 1.426(2) . ?
O63 H63A 0.8558 . ?
O63 H63B 0.8553 . ?
O63 Li55 1.914(3) . ?
O64 H64A 0.8499 . ?
O64 H64B 0.8500 . ?
O64 Li55 1.950(3) . ?
O65 H65A 0.8566 . ?
O65 H65B 0.8565 . ?
O65 Li55 1.913(3) . ?
N1 H1 0.8800 . ?
N1 C2 1.370(2) . ?
N1 C5 1.3840(19) . ?
N11 H11 0.8800 . ?
N11 C7 1.3805(19) . ?
N11 C10 1.376(2) . ?
N17 H17 0.8800 . ?
N17 C13 1.376(2) . ?
N17 C16 1.384(2) . ?
N23 H23 0.8800 . ?
N23 C19 1.3847(18) . ?
N23 C22 1.382(2) . ?
N33 N34 1.337(2) . ?
N33 C25 1.4667(19) . ?
N33 C37 1.3564(19) . ?
N34 N35 1.3248(18) . ?
N35 C36 1.360(2) . ?
N35 Li55 2.069(3) . ?
N38 N39 1.339(2) . ?
N38 C29 1.4636(19) . ?
N38 C42 1.351(2) . ?
N39 N40 1.3192(18) . ?
N40 C41 1.361(2) . ?
C2 C3 1.376(2) . ?
C2 C24 1.524(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(2) . ?
C5 C6 1.510(2) . ?
C6 C7 1.514(2) . ?
C6 C27 1.546(2) . ?
C6 C28 1.535(2) . ?
C7 C8 1.374(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(2) . ?
C10 C12 1.518(2) . ?
C12 C13 1.513(2) . ?
C12 C29 1.554(2) . ?
C12 C30 1.530(2) . ?
C13 C14 1.376(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.416(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(2) . ?
C16 C18 1.508(2) . ?
C18 C19 1.518(2) . ?
C18 C31 1.545(2) . ?
C18 C32 1.540(2) . ?
C19 C20 1.372(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.423(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(2) . ?
C22 C24 1.520(2) . ?
C24 C25 1.552(2) . ?
C24 C26 1.528(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C36 C37 1.371(2) . ?
C36 C43 1.501(2) . ?
C37 H37 0.9500 . ?
C41 C42 1.371(2) . ?
C41 C54 1.489(2) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.514(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.508(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.496(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
N60 C61 1.139(2) . ?
C61 C62 1.457(2) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
N57 C58 1.139(7) . ?
C58 C59 1.38(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C45 O44 C43 113.90(12) . . ?
C46 O47 C48 112.34(13) . . ?
C51 O50 C49 111.81(14) . . ?
C52 O53 C54 112.27(14) . . ?
H63A O63 H63B 104.1 . . ?
Li55 O63 H63A 109.6 . . ?
Li55 O63 H63B 109.8 . . ?
H64A O64 H64B 104.5 . . ?
Li55 O64 H64A 109.4 . . ?
Li55 O64 H64B 109.3 . . ?
H65A O65 H65B 104.1 . . ?
Li55 O65 H65A 109.8 . . ?
Li55 O65 H65B 109.6 . . ?
C2 N1 H1 124.9 . . ?
C2 N1 C5 110.18(13) . . ?
C5 N1 H1 124.9 . . ?
C7 N11 H11 124.7 . . ?
C10 N11 H11 124.7 . . ?
C10 N11 C7 110.53(13) . . ?
C13 N17 H17 124.8 . . ?
C13 N17 C16 110.35(13) . . ?
C16 N17 H17 124.8 . . ?
C19 N23 H23 124.9 . . ?
C22 N23 H23 124.9 . . ?
C22 N23 C19 110.21(13) . . ?
N34 N33 C25 119.59(12) . . ?
N34 N33 C37 111.28(13) . . ?
C37 N33 C25 129.11(14) . . ?
N35 N34 N33 106.95(12) . . ?
N34 N35 C36 108.93(14) . . ?
N34 N35 Li55 113.51(13) . . ?
C36 N35 Li55 137.56(13) . . ?
N39 N38 C29 120.12(13) . . ?
N39 N38 C42 110.88(13) . . ?
C42 N38 C29 129.00(15) . . ?
N40 N39 N38 107.51(13) . . ?
N39 N40 C41 108.49(14) . . ?
N1 C2 C3 107.27(14) . . ?
N1 C2 C24 123.01(13) . . ?
C3 C2 C24 129.72(16) . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.71(15) . . ?
C4 C3 H3 126.1 . . ?
C3 C4 H4 126.1 . . ?
C5 C4 C3 107.88(13) . . ?
C5 C4 H4 126.1 . . ?
N1 C5 C6 122.15(14) . . ?
C4 C5 N1 106.95(15) . . ?
C4 C5 C6 130.90(14) . . ?
C5 C6 C7 109.78(13) . . ?
C5 C6 C27 110.13(14) . . ?
C5 C6 C28 109.04(14) . . ?
C7 C6 C27 110.71(14) . . ?
C7 C6 C28 108.55(14) . . ?
C28 C6 C27 108.58(13) . . ?
N11 C7 C6 122.32(14) . . ?
C8 C7 N11 106.67(15) . . ?
C8 C7 C6 131.01(15) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 107.97(15) . . ?
C9 C8 H8 126.0 . . ?
C8 C9 H9 126.1 . . ?
C10 C9 C8 107.78(16) . . ?
C10 C9 H9 126.1 . . ?
N11 C10 C12 123.61(13) . . ?
C9 C10 N11 107.02(14) . . ?
C9 C10 C12 129.21(15) . . ?
C10 C12 C29 108.82(12) . . ?
C10 C12 C30 109.05(13) . . ?
C13 C12 C10 109.21(14) . . ?
C13 C12 C29 110.77(13) . . ?
C13 C12 C30 110.10(13) . . ?
C30 C12 C29 108.85(14) . . ?
N17 C13 C12 121.52(13) . . ?
C14 C13 N17 107.06(15) . . ?
C14 C13 C12 131.39(16) . . ?
C13 C14 H14 126.0 . . ?
C13 C14 C15 107.93(15) . . ?
C15 C14 H14 126.0 . . ?
C14 C15 H15 126.0 . . ?
C16 C15 C14 108.01(14) . . ?
C16 C15 H15 126.0 . . ?
N17 C16 C18 122.06(14) . . ?
C15 C16 N17 106.65(16) . . ?
C15 C16 C18 131.20(15) . . ?
C16 C18 C19 112.31(12) . . ?
C16 C18 C31 109.39(14) . . ?
C16 C18 C32 108.83(14) . . ?
C19 C18 C31 109.71(13) . . ?
C19 C18 C32 108.44(14) . . ?
C32 C18 C31 108.06(13) . . ?
N23 C19 C18 122.43(14) . . ?
C20 C19 N23 106.69(14) . . ?
C20 C19 C18 130.77(13) . . ?
C19 C20 H20 125.9 . . ?
C19 C20 C21 108.30(13) . . ?
C21 C20 H20 125.9 . . ?
C20 C21 H21 126.2 . . ?
C22 C21 C20 107.59(15) . . ?
C22 C21 H21 126.2 . . ?
N23 C22 C24 123.41(13) . . ?
C21 C22 N23 107.20(13) . . ?
C21 C22 C24 129.36(15) . . ?
C2 C24 C25 106.36(12) . . ?
C2 C24 C26 109.07(13) . . ?
C22 C24 C2 111.86(13) . . ?
C22 C24 C25 110.60(12) . . ?
C22 C24 C26 109.65(13) . . ?
C26 C24 C25 109.21(13) . . ?
N33 C25 C24 112.91(12) . . ?
N33 C25 H25A 109.0 . . ?
N33 C25 H25B 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C6 C27 H27A 109.5 . . ?
C6 C27 H27B 109.5 . . ?
C6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
C6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N38 C29 C12 113.06(12) . . ?
N38 C29 H29A 109.0 . . ?
N38 C29 H29B 109.0 . . ?
C12 C29 H29A 109.0 . . ?
C12 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C12 C30 H30A 109.5 . . ?
C12 C30 H30B 109.5 . . ?
C12 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 C31 H31A 109.5 . . ?
C18 C31 H31B 109.5 . . ?
C18 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 H32A 109.5 . . ?
C18 C32 H32B 109.5 . . ?
C18 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N35 C36 C37 108.40(13) . . ?
N35 C36 C43 120.87(15) . . ?
C37 C36 C43 130.73(15) . . ?
N33 C37 C36 104.43(14) . . ?
N33 C37 H37 127.8 . . ?
C36 C37 H37 127.8 . . ?
N40 C41 C42 108.50(14) . . ?
N40 C41 C54 122.62(16) . . ?
C42 C41 C54 128.84(17) . . ?
N38 C42 C41 104.62(16) . . ?
N38 C42 H42 127.7 . . ?
C41 C42 H42 127.7 . . ?
O44 C43 C36 111.28(13) . . ?
O44 C43 H43A 109.4 . . ?
O44 C43 H43B 109.4 . . ?
C36 C43 H43A 109.4 . . ?
C36 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
O44 C45 H45A 110.4 . . ?
O44 C45 H45B 110.4 . . ?
O44 C45 C46 106.58(13) . . ?
H45A C45 H45B 108.6 . . ?
C46 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
O47 C46 C45 107.22(13) . . ?
O47 C46 H46A 110.3 . . ?
O47 C46 H46B 110.3 . . ?
C45 C46 H46A 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
O47 C48 H48A 109.0 . . ?
O47 C48 H48B 109.0 . . ?
O47 C48 C49 113.12(14) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.0 . . ?
C49 C48 H48B 109.0 . . ?
O50 C49 C48 108.39(15) . . ?
O50 C49 H49A 110.0 . . ?
O50 C49 H49B 110.0 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
O50 C51 H51A 109.8 . . ?
O50 C51 H51B 109.8 . . ?
O50 C51 C52 109.16(15) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
O53 C52 C51 109.05(15) . . ?
O53 C52 H52A 109.9 . . ?
O53 C52 H52B 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
O53 C54 C41 106.99(15) . . ?
O53 C54 H54A 110.3 . . ?
O53 C54 H54B 110.3 . . ?
C41 C54 H54A 110.3 . . ?
C41 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
O63 Li55 O64 100.49(15) . . ?
O63 Li55 N35 113.68(14) . . ?
O64 Li55 N35 111.02(14) . . ?
O65 Li55 O63 113.18(15) . . ?
O65 Li55 O64 120.73(15) . . ?
O65 Li55 N35 98.42(15) . . ?
N60 C61 C62 179.2(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N57 C58 C59 176(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
