# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1452372'
_audit_update_record             
;
2016-02-09 deposited with the CCDC.
2016-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H43 Li N4'
_chemical_formula_weight         430.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.526(2)
_cell_length_b                   9.874(2)
_cell_length_c                   18.038(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.24(2)
_cell_angle_gamma                90
_cell_volume                     2662.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4479
_cell_measurement_theta_min      2.278
_cell_measurement_theta_max      19.949

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_absorpt_special_details   
;
A 3lambda corrections was applied with a correction factor of 0.0086.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'INCOATEC Mo Microsource'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38087
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.362
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4639
_reflns_number_gt                2381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30c'
_computing_data_reduction        'SAINT V8.30c'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0739P)²+1.8530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4639
_refine_ls_number_parameters     523
_refine_ls_number_restraints     1328
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2106
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4557(7) 0.8033(10) 0.3852(6) 0.069(3) Uani 0.5 1 d D U P A -1
H1B H 0.404(4) 0.828(9) 0.334(3) 0.082 Uiso 0.5 1 d D U P B -1
H1A H 0.492(5) 0.720(6) 0.403(5) 0.082 Uiso 0.5 1 d D U P C -1
C2 C 0.4809(10) 0.8943(13) 0.4444(7) 0.043(3) Uani 0.5 1 d D U P A -1
C3 C 0.5574(8) 0.8692(13) 0.5262(6) 0.045(3) Uani 0.5 1 d D U P A -1
C4 C 0.6093(8) 0.7502(14) 0.5393(7) 0.053(3) Uani 0.5 1 d D U P A -1
H4 H 0.5961 0.6877 0.4957 0.063 Uiso 0.5 1 calc R U P A -1
C5 C 0.6788(8) 0.7234(15) 0.6146(6) 0.068(3) Uani 0.5 1 d D U P A -1
H5 H 0.7146 0.6447 0.6226 0.082 Uiso 0.5 1 calc R U P A -1
C6 C 0.6955(11) 0.8148(18) 0.6793(8) 0.076(3) Uani 0.5 1 d D U P A -1
H6 H 0.7417 0.7952 0.7319 0.091 Uiso 0.5 1 calc R U P A -1
C7 C 0.6477(11) 0.9295(19) 0.6688(8) 0.074(3) Uani 0.5 1 d D U P A -1
H7 H 0.6625 0.9900 0.7136 0.089 Uiso 0.5 1 calc R U P A -1
C8 C 0.5749(12) 0.9629(15) 0.5917(7) 0.056(3) Uani 0.5 1 d D U P A -1
C9 C 0.5275(12) 1.0806(16) 0.5795(8) 0.059(3) Uani 0.5 1 d D U P A -1
H9 H 0.557(7) 1.143(9) 0.626(5) 0.071 Uiso 0.5 1 d D U P D -1
C10 C 0.4654(11) 1.1200(13) 0.5045(7) 0.057(3) Uani 0.5 1 d D U P A -1
C11 C 0.4196(10) 1.2470(15) 0.4908(8) 0.075(4) Uani 0.5 1 d D U P A -1
H11 H 0.4346 1.3077 0.5356 0.090 Uiso 0.5 1 calc R U P A -1
C12 C 0.3568(10) 1.2839(15) 0.4177(8) 0.079(4) Uani 0.5 1 d D U P A -1
H12 H 0.3282 1.3690 0.4131 0.095 Uiso 0.5 1 calc R U P A -1
C13 C 0.3308(11) 1.2036(15) 0.3475(8) 0.079(4) Uani 0.5 1 d D U P A -1
H13 H 0.2865 1.2320 0.2958 0.095 Uiso 0.5 1 calc R U P A -1
C14 C 0.3746(11) 1.0776(16) 0.3581(8) 0.067(4) Uani 0.5 1 d D U P A -1
H14 H 0.3606 1.0212 0.3116 0.080 Uiso 0.5 1 calc R U P A -1
C15 C 0.4383(12) 1.0319(14) 0.4347(7) 0.054(3) Uani 0.5 1 d D U P A -1
C16 C 1.1106(6) 0.3007(11) 0.5696(6) 0.071(3) Uani 0.5 1 d D U P E -1
H16A H 1.122(5) 0.289(8) 0.627(3) 0.085 Uiso 0.5 1 d D U P F -1
H16B H 1.139(5) 0.265(8) 0.536(4) 0.085 Uiso 0.5 1 d D U P G -1
C17 C 1.0542(12) 0.402(2) 0.5365(8) 0.050(3) Uani 0.5 1 d D U P E -1
C18 C 1.0060(8) 0.4727(14) 0.5798(7) 0.050(3) Uani 0.5 1 d D U P E -1
C19 C 1.0237(9) 0.4406(14) 0.6622(7) 0.075(3) Uani 0.5 1 d D U P E -1
H19 H 1.0676 0.3742 0.6907 0.090 Uiso 0.5 1 calc R U P E -1
C20 C 0.9788(9) 0.5036(15) 0.7016(8) 0.082(4) Uani 0.5 1 d D U P E -1
H20 H 0.9901 0.4811 0.7564 0.098 Uiso 0.5 1 calc R U P E -1
C21 C 0.9156(9) 0.6022(15) 0.6576(8) 0.089(4) Uani 0.5 1 d D U P E -1
H21 H 0.8849 0.6472 0.6846 0.107 Uiso 0.5 1 calc R U P E -1
C22 C 0.8953(10) 0.6376(17) 0.5796(8) 0.089(4) Uani 0.5 1 d D U P E -1
H22 H 0.8508 0.7040 0.5525 0.107 Uiso 0.5 1 calc R U P E -1
C23 C 0.9422(9) 0.5728(16) 0.5380(8) 0.062(3) Uani 0.5 1 d D U P E -1
C24 C 0.9246(14) 0.615(2) 0.4615(10) 0.070(4) Uani 0.5 1 d D U P E -1
H24 H 0.863(3) 0.645(10) 0.429(6) 0.084 Uiso 0.5 1 d D U P H -1
C25 C 0.9680(8) 0.5601(14) 0.4195(7) 0.053(3) Uani 0.5 1 d D U P E -1
C26 C 0.9475(9) 0.6072(14) 0.3379(7) 0.068(3) Uani 0.5 1 d D U P E -1
H26 H 0.9050 0.6777 0.3149 0.082 Uiso 0.5 1 calc R U P E -1
C27 C 0.9876(7) 0.5529(11) 0.2932(6) 0.061(3) Uani 0.5 1 d D U P E -1
H27 H 0.9727 0.5883 0.2400 0.073 Uiso 0.5 1 calc R U P E -1
C28 C 1.0509(8) 0.4457(11) 0.3218(6) 0.057(3) Uani 0.5 1 d D U P E -1
H28 H 1.0775 0.4071 0.2892 0.068 Uiso 0.5 1 calc R U P E -1
C29 C 1.0712(7) 0.4014(13) 0.4015(6) 0.058(3) Uani 0.5 1 d D U P E -1
H29 H 1.1148 0.3321 0.4241 0.070 Uiso 0.5 1 calc R U P E -1
C30 C 1.0309(8) 0.4534(15) 0.4500(7) 0.045(3) Uani 0.5 1 d D U P E -1
Li1 Li 0.7394(3) 0.1635(6) 0.4119(3) 0.0372(12) Uani 1 1 d . U . . .
C31 C 0.5505(3) 0.0787(7) 0.2788(3) 0.097(2) Uani 0.891(5) 1 d D U P I 1
H31A H 0.5422 0.1720 0.2583 0.146 Uiso 0.891(5) 1 calc R U P I 1
H31B H 0.5181 0.0166 0.2333 0.146 Uiso 0.891(5) 1 calc R U P I 1
H31C H 0.5273 0.0701 0.3203 0.146 Uiso 0.891(5) 1 calc R U P I 1
C32 C 0.6574(4) -0.0958(6) 0.3460(4) 0.0911(19) Uani 0.891(5) 1 d D U P I 1
H32A H 0.6313 -0.1050 0.3854 0.137 Uiso 0.891(5) 1 calc R U P I 1
H32B H 0.7212 -0.1180 0.3729 0.137 Uiso 0.891(5) 1 calc R U P I 1
H32C H 0.6271 -0.1578 0.3000 0.137 Uiso 0.891(5) 1 calc R U P I 1
N1 N 0.6461(3) 0.0449(5) 0.3154(2) 0.0660(13) Uani 0.891(5) 1 d D U P I 1
C33 C 0.6798(3) 0.0593(6) 0.2515(3) 0.0771(16) Uani 0.891(5) 1 d D U P I 1
H33A H 0.6542 -0.0142 0.2107 0.092 Uiso 0.891(5) 1 calc R U P I 1
H33B H 0.6584 0.1466 0.2226 0.092 Uiso 0.891(5) 1 calc R U P I 1
C34 C 0.7781(3) 0.0547(5) 0.2842(2) 0.0691(12) Uani 1 1 d D U . . .
H34A H 0.7956 0.0711 0.2389 0.083 Uiso 0.891(5) 1 calc R U P I 1
H34B H 0.7989 -0.0372 0.3060 0.083 Uiso 0.891(5) 1 calc R U P I 1
H34C H 0.7262 0.0997 0.2404 0.083 Uiso 0.109(5) 1 calc R U P I 2
H34D H 0.8199 0.0290 0.2603 0.083 Uiso 0.109(5) 1 calc R U P I 2
N2 N 0.82345(17) 0.1548(3) 0.34973(15) 0.0445(7) Uani 1 1 d D U . . .
C35 C 0.9172(2) 0.1158(5) 0.3941(3) 0.0736(13) Uani 1 1 d D U . . .
H35A H 0.9457 0.1153 0.3563 0.110 Uiso 1 1 calc R U . . .
H35B H 0.9208 0.0251 0.4174 0.110 Uiso 1 1 calc R U . . .
H35C H 0.9479 0.1808 0.4383 0.110 Uiso 1 1 calc R U . . .
C36 C 0.8199(2) 0.2906(4) 0.3163(2) 0.0591(11) Uani 1 1 d D U . . .
H36A H 0.8509 0.2908 0.2805 0.089 Uiso 1 1 calc R U . . .
H36B H 0.8491 0.3549 0.3613 0.089 Uiso 1 1 calc R U . . .
H36C H 0.7573 0.3172 0.2846 0.089 Uiso 1 1 calc R U . . .
C37 C 0.6992(3) 0.4706(4) 0.4108(3) 0.0730(13) Uani 1 1 d D U . . .
H37A H 0.6673 0.4718 0.3508 0.109 Uiso 1 1 calc R U . . .
H37B H 0.7634 0.4836 0.4270 0.109 Uiso 1 1 calc R U . . .
H37C H 0.6767 0.5436 0.4337 0.109 Uiso 1 1 calc R U . . .
C38 C 0.5891(3) 0.3236(5) 0.4183(3) 0.0919(15) Uani 1 1 d D U . . .
H38A H 0.5788 0.2371 0.4395 0.138 Uiso 1 1 calc R U . . .
H38B H 0.5567 0.3244 0.3584 0.138 Uiso 1 1 calc R U . . .
H38C H 0.5677 0.3979 0.4412 0.138 Uiso 1 1 calc R U . . .
N3 N 0.68477(19) 0.3405(3) 0.44165(16) 0.0495(8) Uani 1 1 d D U . . .
C39 C 0.7343(6) 0.3403(7) 0.5322(3) 0.0902(19) Uani 0.858(8) 1 d D U P I 1
H39A H 0.7940 0.3814 0.5478 0.108 Uiso 0.858(8) 1 calc R U P I 1
H39B H 0.7016 0.3966 0.5559 0.108 Uiso 0.858(8) 1 calc R U P I 1
C40 C 0.7454(4) 0.2020(5) 0.5668(3) 0.0683(17) Uani 0.858(8) 1 d D U P I 1
H40A H 0.7751 0.2069 0.6273 0.082 Uiso 0.858(8) 1 calc R U P I 1
H40B H 0.6859 0.1598 0.5505 0.082 Uiso 0.858(8) 1 calc R U P I 1
N4 N 0.79923(17) 0.1185(3) 0.53736(15) 0.0462(7) Uani 1 1 d D U . . .
C41 C 0.8926(3) 0.1600(9) 0.5742(4) 0.091(2) Uani 0.858(8) 1 d D U P I 1
H41A H 0.8981 0.2501 0.5540 0.136 Uiso 0.858(8) 1 calc R U P I 1
H41B H 0.9281 0.0950 0.5594 0.136 Uiso 0.858(8) 1 calc R U P I 1
H41C H 0.9146 0.1627 0.6339 0.136 Uiso 0.858(8) 1 calc R U P I 1
C42 C 0.7939(4) -0.0228(5) 0.5618(4) 0.0661(16) Uani 0.858(8) 1 d D U P I 1
H42A H 0.8309 -0.0808 0.5447 0.099 Uiso 0.858(8) 1 calc R U P I 1
H42B H 0.7316 -0.0537 0.5354 0.099 Uiso 0.858(8) 1 calc R U P I 1
H42C H 0.8155 -0.0276 0.6215 0.099 Uiso 0.858(8) 1 calc R U P I 1
C39A C 0.7239(19) 0.342(3) 0.5325(9) 0.074(5) Uani 0.142(8) 1 d D U P I 2
H39C H 0.7413 0.4362 0.5519 0.088 Uiso 0.142(8) 1 calc R U P I 2
H39D H 0.6777 0.3131 0.5505 0.088 Uiso 0.142(8) 1 calc R U P I 2
C40A C 0.8006(18) 0.2560(17) 0.5697(13) 0.067(4) Uani 0.142(8) 1 d D U P I 2
H40C H 0.8134 0.2467 0.6283 0.080 Uiso 0.142(8) 1 calc R U P I 2
H40D H 0.8521 0.3044 0.5676 0.080 Uiso 0.142(8) 1 calc R U P I 2
C41A C 0.761(2) 0.015(3) 0.568(2) 0.063(6) Uani 0.142(8) 1 d D U P I 2
H41D H 0.7639 -0.0713 0.5424 0.095 Uiso 0.142(8) 1 calc R U P I 2
H41E H 0.7954 0.0085 0.6274 0.095 Uiso 0.142(8) 1 calc R U P I 2
H41F H 0.6990 0.0380 0.5546 0.095 Uiso 0.142(8) 1 calc R U P I 2
C42A C 0.8940(11) 0.087(3) 0.5586(19) 0.045(6) Uani 0.142(8) 1 d D U P I 2
H42D H 0.9197 0.1581 0.5375 0.067 Uiso 0.142(8) 1 calc R U P I 2
H42E H 0.9273 0.0813 0.6183 0.067 Uiso 0.142(8) 1 calc R U P I 2
H42F H 0.8978 -0.0002 0.5341 0.067 Uiso 0.142(8) 1 calc R U P I 2
N1A N 0.6853(17) -0.023(3) 0.3414(16) 0.065(4) Uani 0.109(5) 1 d D U P I 2
C33A C 0.748(2) -0.064(2) 0.3061(19) 0.071(4) Uani 0.109(5) 1 d D U P I 2
H33C H 0.7989 -0.1148 0.3470 0.085 Uiso 0.109(5) 1 calc R U P I 2
H33D H 0.7170 -0.1218 0.2574 0.085 Uiso 0.109(5) 1 calc R U P I 2
C31A C 0.598(2) 0.013(5) 0.279(2) 0.070(7) Uani 0.109(5) 1 d D U P I 2
H31D H 0.6033 0.0912 0.2477 0.105 Uiso 0.109(5) 1 calc R U P I 2
H31E H 0.5730 -0.0639 0.2412 0.105 Uiso 0.109(5) 1 calc R U P I 2
H31F H 0.5579 0.0355 0.3042 0.105 Uiso 0.109(5) 1 calc R U P I 2
C32A C 0.676(3) -0.139(4) 0.387(2) 0.076(8) Uani 0.109(5) 1 d D U P I 2
H32D H 0.7349 -0.1642 0.4292 0.114 Uiso 0.109(5) 1 calc R U P I 2
H32E H 0.6360 -0.1162 0.4120 0.114 Uiso 0.109(5) 1 calc R U P I 2
H32F H 0.6511 -0.2156 0.3490 0.114 Uiso 0.109(5) 1 calc R U P I 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.321(15) . y
C2 C3 1.498(11) . y
C2 C15 1.506(12) . y
C3 C4 1.414(12) . y
C3 C8 1.431(10) . y
C4 C5 1.380(11) . y
C5 C6 1.407(12) . y
C6 C7 1.346(13) . y
C7 C8 1.435(13) . y
C8 C9 1.366(13) . y
C9 C10 1.360(12) . y
C10 C11 1.431(12) . y
C10 C15 1.436(10) . y
C11 C12 1.336(12) . y
C12 C13 1.397(12) . y
C13 C14 1.410(12) . y
C14 C15 1.407(12) . y
C16 C17 1.323(16) . y
C17 C18 1.504(11) . y
C17 C30 1.526(10) . y
C18 C23 1.407(11) . y
C18 C19 1.422(12) . y
C19 C20 1.376(12) . y
C20 C21 1.401(13) . y
C21 C22 1.345(13) . y
C22 C23 1.439(12) . y
C23 C24 1.349(13) . y
C24 C25 1.358(12) . y
C25 C30 1.416(10) . y
C25 C26 1.440(11) . y
C26 C27 1.354(12) . y
C27 C28 1.422(12) . y
C28 C29 1.400(10) . y
C29 C30 1.403(11) . y
Li1 N4 2.095(5) . ?
Li1 N1 2.120(6) . ?
Li1 N2 2.126(5) . ?
Li1 N3 2.138(6) . ?
Li1 N1A 2.20(3) . ?
Li1 C40A 2.74(2) . ?
Li1 C40 2.779(6) . ?
C31 N1 1.467(6) . ?
C32 N1 1.477(6) . ?
N1 C33 1.487(5) . ?
C33 C34 1.474(5) . ?
C34 C33A 1.391(15) . ?
C34 N2 1.477(4) . ?
N2 C35 1.460(4) . ?
N2 C36 1.461(4) . ?
C37 N3 1.460(4) . ?
C38 N3 1.461(4) . ?
N3 C39 1.482(5) . ?
N3 C39A 1.483(14) . ?
C39 C40 1.480(7) . ?
C40 N4 1.468(5) . ?
N4 C41A 1.422(13) . ?
N4 C41 1.455(5) . ?
N4 C40A 1.474(14) . ?
N4 C42 1.477(5) . ?
N4 C42A 1.478(13) . ?
C39A C40A 1.435(16) . ?
N1A C31A 1.451(15) . ?
N1A C32A 1.451(15) . ?
N1A C33A 1.483(15) . ?

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
C1 C2 C3 121.8(9) . . ?
C1 C2 C15 123.4(9) . . ?
C3 C2 C15 114.8(9) . . ?
C4 C3 C8 120.3(8) . . ?
C4 C3 C2 120.0(8) . . ?
C8 C3 C2 119.7(10) . . ?
C5 C4 C3 121.1(9) . . ?
C4 C5 C6 118.7(11) . . ?
C7 C6 C5 121.8(11) . . ?
C6 C7 C8 121.9(11) . . ?
C9 C8 C3 121.1(11) . . ?
C9 C8 C7 122.5(10) . . ?
C3 C8 C7 116.3(10) . . ?
C10 C9 C8 122.8(12) . . ?
C9 C10 C11 122.8(10) . . ?
C9 C10 C15 121.3(10) . . ?
C11 C10 C15 115.8(10) . . ?
C12 C11 C10 122.7(11) . . ?
C11 C12 C13 123.3(12) . . ?
C12 C13 C14 115.8(11) . . ?
C15 C14 C13 122.8(10) . . ?
C14 C15 C10 119.3(10) . . ?
C14 C15 C2 121.3(9) . . ?
C10 C15 C2 119.3(8) . . ?
C16 C17 C18 122.9(9) . . ?
C16 C17 C30 122.3(9) . . ?
C18 C17 C30 114.8(9) . . ?
C23 C18 C19 119.4(9) . . ?
C23 C18 C17 119.2(9) . . ?
C19 C18 C17 121.4(9) . . ?
C20 C19 C18 121.5(10) . . ?
C19 C20 C21 117.3(11) . . ?
C22 C21 C20 124.5(11) . . ?
C21 C22 C23 118.7(11) . . ?
C24 C23 C18 123.5(11) . . ?
C24 C23 C22 117.8(11) . . ?
C18 C23 C22 118.6(10) . . ?
C23 C24 C25 120.8(13) . . ?
C24 C25 C30 123.7(11) . . ?
C24 C25 C26 119.4(10) . . ?
C30 C25 C26 116.8(9) . . ?
C27 C26 C25 121.3(9) . . ?
C26 C27 C28 123.4(9) . . ?
C29 C28 C27 115.0(9) . . ?
C28 C29 C30 123.8(9) . . ?
C29 C30 C25 119.7(8) . . ?
C29 C30 C17 122.4(8) . . ?
C25 C30 C17 117.9(8) . . ?
N4 Li1 N1 127.8(3) . . ?
N4 Li1 N2 116.6(3) . . ?
N1 Li1 N2 87.4(2) . . ?
N4 Li1 N3 87.6(2) . . ?
N1 Li1 N3 114.8(3) . . ?
N2 Li1 N3 127.3(3) . . ?
N4 Li1 N1A 109.6(8) . . ?
N2 Li1 N1A 81.8(5) . . ?
N3 Li1 N1A 135.9(8) . . ?
N4 Li1 C40A 32.1(4) . . ?
N2 Li1 C40A 121.8(7) . . ?
N3 Li1 C40A 58.3(4) . . ?
N1A Li1 C40A 139.3(9) . . ?
N4 Li1 C40 31.22(14) . . ?
N1 Li1 C40 127.0(3) . . ?
N2 Li1 C40 141.7(3) . . ?
N3 Li1 C40 58.23(16) . . ?
C31 N1 C32 108.8(4) . . ?
C31 N1 C33 108.5(4) . . ?
C32 N1 C33 110.5(4) . . ?
C31 N1 Li1 120.7(3) . . ?
C32 N1 Li1 106.3(4) . . ?
C33 N1 Li1 101.6(3) . . ?
C34 C33 N1 113.6(4) . . ?
C33A C34 N2 117.1(12) . . ?
C33 C34 N2 113.3(3) . . ?
C35 N2 C36 108.3(3) . . ?
C35 N2 C34 108.7(3) . . ?
C36 N2 C34 111.5(3) . . ?
C35 N2 Li1 120.0(3) . . ?
C36 N2 Li1 105.1(3) . . ?
C34 N2 Li1 103.1(2) . . ?
C37 N3 C38 108.9(3) . . ?
C37 N3 C39 108.5(4) . . ?
C38 N3 C39 109.8(4) . . ?
C37 N3 C39A 110.2(13) . . ?
C38 N3 C39A 103.2(13) . . ?
C37 N3 Li1 117.9(2) . . ?
C38 N3 Li1 110.8(3) . . ?
C39 N3 Li1 100.5(3) . . ?
C39A N3 Li1 104.8(8) . . ?
C40 C39 N3 112.1(5) . . ?
N4 C40 C39 110.6(5) . . ?
N4 C40 Li1 47.72(18) . . ?
C39 C40 Li1 76.0(3) . . ?
C41 N4 C40 111.4(4) . . ?
C41A N4 C40A 116.2(14) . . ?
C41 N4 C42 108.4(4) . . ?
C40 N4 C42 107.5(3) . . ?
C41A N4 C42A 109.8(16) . . ?
C40A N4 C42A 104.9(13) . . ?
C41A N4 Li1 119.1(16) . . ?
C41 N4 Li1 110.7(3) . . ?
C40 N4 Li1 101.1(3) . . ?
C40A N4 Li1 98.8(9) . . ?
C42 N4 Li1 117.5(3) . . ?
C42A N4 Li1 106.5(12) . . ?
C40A C39A N3 113.1(16) . . ?
C39A C40A N4 120.0(18) . . ?
C39A C40A Li1 81.4(11) . . ?
N4 C40A Li1 49.1(6) . . ?
C31A N1A C32A 108.9(19) . . ?
C31A N1A C33A 112.1(19) . . ?
C32A N1A C33A 106.7(19) . . ?
C31A N1A Li1 106(2) . . ?
C32A N1A Li1 117(2) . . ?
C33A N1A Li1 106.7(13) . . ?
C34 C33A N1A 107.2(14) . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1452373'
_audit_update_record             
;
2016-02-09 deposited with the CCDC.
2016-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H98 Li2 N8'
_chemical_formula_weight         1053.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.486(2)
_cell_length_b                   34.841(3)
_cell_length_c                   19.391(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.77(2)
_cell_angle_gamma                90
_cell_volume                     6394.9(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.185
_cell_measurement_theta_max      28.631

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_process_details   SADABS-2014/4
_exptl_absorpt_special_details   
;
A 3lambda corrections was applied with a correction factor of 0.0024.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker TXS Mo rotating anode'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124098
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.169
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16530
_reflns_number_gt                12947
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 v2012.2'
_computing_cell_refinement       'SAINT V8.30c'
_computing_data_reduction        'SAINT V8.30c'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0770P)²+1.5367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16530
_refine_ls_number_parameters     1275
_refine_ls_number_restraints     4746
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60706(19) 0.66428(4) 0.91416(12) 0.0623(5) Uani 1 1 d D U . . .
H1A H 0.645(2) 0.6837(7) 0.9431(16) 0.075 Uiso 0.6 1 d D U P . .
H1B H 0.5117(16) 0.6578(7) 0.9048(18) 0.075 Uiso 0.6 1 d D U P . .
H1C H 0.591(4) 0.6830(9) 0.8796(16) 0.075 Uiso 0.4 1 d D U P . .
H1D H 0.557(5) 0.6593(10) 0.9530(18) 0.075 Uiso 0.4 1 d D U P . .
C2 C 0.71086(14) 0.63369(3) 0.89708(7) 0.0386(3) Uani 1 1 d D U . . .
C3 C 0.67475(13) 0.59434(3) 0.90372(6) 0.0326(2) Uani 1 1 d D U . . .
C4 C 0.54689(14) 0.58149(4) 0.92983(7) 0.0382(3) Uani 1 1 d D U . . .
H4 H 0.4819 0.5999 0.9449 0.046 Uiso 1 1 calc R U . . .
C5 C 0.51377(14) 0.54295(4) 0.93410(7) 0.0431(3) Uani 1 1 d D U . . .
H5 H 0.4273 0.5354 0.9522 0.052 Uiso 1 1 calc R U . . .
C6 C 0.60621(15) 0.51517(4) 0.91207(8) 0.0439(3) Uani 1 1 d D U . . .
H6 H 0.5825 0.4887 0.9146 0.053 Uiso 1 1 calc R U . . .
C7 C 0.73231(14) 0.52621(3) 0.88656(7) 0.0391(3) Uani 1 1 d D U . . .
H7 H 0.7946 0.5070 0.8716 0.047 Uiso 1 1 calc R U . . .
C8 C 0.77161(13) 0.56526(3) 0.88209(6) 0.0323(2) Uani 1 1 d D U . . .
C9 C 0.90077(13) 0.57650(3) 0.85707(6) 0.0358(2) Uani 1 1 d D U . . .
H9 H 0.9634 0.5573 0.8425 0.043 Uiso 1 1 calc R U . . .
C10 C 0.94057(13) 0.61510(4) 0.85286(6) 0.0358(2) Uani 1 1 d D U . . .
C11 C 1.07348(15) 0.62611(4) 0.83027(7) 0.0444(3) Uani 1 1 d D U . . .
H11 H 1.1381 0.6068 0.8180 0.053 Uiso 1 1 calc R U . . .
C12 C 1.11130(17) 0.66409(5) 0.82561(8) 0.0523(4) Uani 1 1 d D U . . .
H12 H 1.2014 0.6708 0.8107 0.063 Uiso 1 1 calc R U . . .
C13 C 1.01813(18) 0.69244(4) 0.84268(8) 0.0533(4) Uani 1 1 d D U . . .
H13 H 1.0441 0.7186 0.8388 0.064 Uiso 1 1 calc R U . . .
C14 C 0.88666(17) 0.68304(4) 0.86552(7) 0.0461(3) Uani 1 1 d D U . . .
H14 H 0.8241 0.7031 0.8768 0.055 Uiso 1 1 calc R U . . .
C15 C 0.84345(14) 0.64437(3) 0.87244(6) 0.0367(3) Uani 1 1 d D U . . .
C16 C 0.5608(2) 0.74580(7) 0.49270(10) 0.0571(5) Uani 0.850(3) 1 d D U P A 1
H16A H 0.503(4) 0.7649(10) 0.4722(11) 0.068 Uiso 0.4250(16) 1 d D U P A 1
H16B H 0.608(4) 0.7257(9) 0.4738(11) 0.068 Uiso 0.4250(16) 1 d D U P A 1
H16C H 0.616(4) 0.7649(10) 0.4742(11) 0.068 Uiso 0.4250(16) 1 d D U P A 1
H16D H 0.488(4) 0.7311(11) 0.4712(11) 0.068 Uiso 0.4250(16) 1 d D U P A 1
C17 C 0.5630(2) 0.74641(6) 0.57043(11) 0.0361(4) Uani 0.850(3) 1 d D U P A 1
C18 C 0.68580(17) 0.75795(5) 0.61034(13) 0.0369(4) Uani 0.850(3) 1 d D U P A 1
C19 C 0.81482(19) 0.76782(5) 0.57980(14) 0.0521(5) Uani 0.850(3) 1 d D U P A 1
H19 H 0.8182 0.7672 0.5310 0.062 Uiso 0.850(3) 1 calc R U P A 1
C20 C 0.9325(3) 0.77802(7) 0.6197(2) 0.0603(8) Uani 0.850(3) 1 d D U P A 1
H20 H 1.0167 0.7843 0.5983 0.072 Uiso 0.850(3) 1 calc R U P A 1
C21 C 0.9311(2) 0.77932(5) 0.69190(16) 0.0604(6) Uani 0.850(3) 1 d D U P A 1
H21 H 1.0141 0.7866 0.7188 0.073 Uiso 0.850(3) 1 calc R U P A 1
C22 C 0.81215(19) 0.77032(5) 0.72397(13) 0.0484(5) Uani 0.850(3) 1 d D U P A 1
H22 H 0.8126 0.7713 0.7729 0.058 Uiso 0.850(3) 1 calc R U P A 1
C23 C 0.68588(18) 0.75928(4) 0.68402(12) 0.0347(4) Uani 0.850(3) 1 d D U P A 1
C24 C 0.56447(19) 0.74908(5) 0.71654(10) 0.0319(4) Uani 0.850(3) 1 d D U P A 1
H24 H 0.5645 0.7503 0.7655 0.038 Uiso 0.850(3) 1 calc R U P A 1
C25 C 0.4430(2) 0.73715(6) 0.67801(10) 0.0266(4) Uani 0.850(3) 1 d D U P A 1
C26 C 0.3188(2) 0.72638(7) 0.71117(11) 0.0329(4) Uani 0.850(3) 1 d D U P A 1
H26 H 0.3191 0.7274 0.7601 0.039 Uiso 0.850(3) 1 calc R U P A 1
C27 C 0.2002(3) 0.71467(9) 0.67386(13) 0.0370(5) Uani 0.850(3) 1 d D U P A 1
H27 H 0.1189 0.7074 0.6969 0.044 Uiso 0.850(3) 1 calc R U P A 1
C28 C 0.1974(3) 0.71322(10) 0.60077(15) 0.0380(5) Uani 0.850(3) 1 d D U P A 1
H28 H 0.1139 0.7053 0.5750 0.046 Uiso 0.850(3) 1 calc R U P A 1
C29 C 0.3131(3) 0.72306(10) 0.56746(13) 0.0364(6) Uani 0.850(3) 1 d D U P A 1
H29 H 0.3093 0.7216 0.5184 0.044 Uiso 0.850(3) 1 calc R U P A 1
C30 C 0.4412(2) 0.73556(7) 0.60412(11) 0.0290(4) Uani 0.850(3) 1 d D U P A 1
C31 C 0.5689(2) 0.65754(8) 0.33607(11) 0.0601(6) Uani 0.781(4) 1 d D U P B 1
H31A H 0.560(3) 0.6840(5) 0.336(2) 0.090 Uiso 0.390(2) 1 d D U P B 1
H31B H 0.4951(19) 0.6482(11) 0.3604(18) 0.090 Uiso 0.390(2) 1 d D U P B 1
H31C H 0.546(3) 0.6500(12) 0.2902(11) 0.090 Uiso 0.390(2) 1 d D U P B 1
H31D H 0.501(2) 0.6378(7) 0.336(2) 0.090 Uiso 0.390(2) 1 d D U P B 1
H31E H 0.565(3) 0.6658(13) 0.2906(11) 0.090 Uiso 0.390(2) 1 d D U P B 1
H31F H 0.533(3) 0.6772(10) 0.3616(18) 0.090 Uiso 0.390(2) 1 d D U P B 1
C32 C 0.7133(5) 0.64321(11) 0.3633(3) 0.0421(9) Uani 0.781(4) 1 d D U P B 1
C33 C 0.7418(3) 0.60358(8) 0.36906(14) 0.0390(6) Uani 0.781(4) 1 d D U P B 1
C34 C 0.6410(3) 0.57466(9) 0.35059(15) 0.0579(7) Uani 0.781(4) 1 d D U P B 1
H34 H 0.5496 0.5821 0.3325 0.070 Uiso 0.781(4) 1 calc R U P B 1
C35 C 0.6709(4) 0.53604(10) 0.35795(19) 0.0687(10) Uani 0.781(4) 1 d D U P B 1
H35 H 0.6002 0.5175 0.3454 0.082 Uiso 0.781(4) 1 calc R U P B 1
C36 C 0.8043(4) 0.52407(8) 0.38364(18) 0.0667(8) Uani 0.781(4) 1 d D U P B 1
H36 H 0.8248 0.4975 0.3887 0.080 Uiso 0.781(4) 1 calc R U P B 1
C37 C 0.9065(3) 0.55109(6) 0.40164(15) 0.0523(6) Uani 0.781(4) 1 d D U P B 1
H37 H 0.9974 0.5427 0.4189 0.063 Uiso 0.781(4) 1 calc R U P B 1
C38 C 0.8800(3) 0.59091(7) 0.39513(14) 0.0378(5) Uani 0.781(4) 1 d D U P B 1
C39 C 0.9835(4) 0.61838(8) 0.4131(2) 0.0376(6) Uani 0.781(4) 1 d D U P B 1
H39 H 1.0734 0.6099 0.4316 0.045 Uiso 0.781(4) 1 calc R U P B 1
C40 C 0.9594(5) 0.65811(11) 0.4050(4) 0.0345(7) Uani 0.781(4) 1 d D U P B 1
C41 C 1.0665(6) 0.68541(12) 0.4214(4) 0.0441(8) Uani 0.781(4) 1 d D U P B 1
H41 H 1.1597 0.6773 0.4351 0.053 Uiso 0.781(4) 1 calc R U P B 1
C42 C 1.0341(6) 0.72456(14) 0.4171(4) 0.0585(14) Uani 0.781(4) 1 d D U P B 1
H42 H 1.1037 0.7430 0.4315 0.070 Uiso 0.781(4) 1 calc R U P B 1
C43 C 0.9010(6) 0.73662(15) 0.3922(3) 0.0559(14) Uani 0.781(4) 1 d D U P B 1
H43 H 0.8812 0.7633 0.3885 0.067 Uiso 0.781(4) 1 calc R U P B 1
C44 C 0.7983(6) 0.71065(14) 0.3728(4) 0.0479(12) Uani 0.781(4) 1 d D U P B 1
H44 H 0.7096 0.7196 0.3536 0.057 Uiso 0.781(4) 1 calc R U P B 1
C45 C 0.8208(5) 0.67067(12) 0.3808(3) 0.0367(9) Uani 0.781(4) 1 d D U P B 1
C31A C 1.0874(9) 0.5988(3) 0.4313(6) 0.075(3) Uani 0.219(4) 1 d D U P B 2
H31G H 1.1165 0.6117 0.4751 0.112 Uiso 0.219(4) 1 d R U P B 2
H31H H 1.1603 0.6023 0.3986 0.112 Uiso 0.219(4) 1 d R U P B 2
H31I H 1.0740 0.5714 0.4400 0.112 Uiso 0.219(4) 1 d R U P B 2
C32A C 0.9498(12) 0.6160(3) 0.4016(9) 0.040(2) Uani 0.219(4) 1 d D U P B 2
C33A C 0.8367(9) 0.5926(2) 0.3782(5) 0.0323(17) Uani 0.219(4) 1 d D U P B 2
C34A C 0.8502(8) 0.5515(2) 0.3778(4) 0.0428(17) Uani 0.219(4) 1 d D U P B 2
H34A H 0.9371 0.5399 0.3935 0.051 Uiso 0.219(4) 1 calc R U P B 2
C35A C 0.7391(11) 0.5290(2) 0.3549(5) 0.0465(19) Uani 0.219(4) 1 d D U P B 2
H35A H 0.7490 0.5019 0.3551 0.056 Uiso 0.219(4) 1 calc R U P B 2
C36A C 0.6106(9) 0.5457(2) 0.3312(5) 0.052(2) Uani 0.219(4) 1 d D U P B 2
H36A H 0.5338 0.5299 0.3150 0.063 Uiso 0.219(4) 1 calc R U P B 2
C37A C 0.5956(8) 0.5850(2) 0.3316(5) 0.0440(18) Uani 0.219(4) 1 d D U P B 2
H37A H 0.5074 0.5958 0.3156 0.053 Uiso 0.219(4) 1 calc R U P B 2
C38A C 0.7068(10) 0.6101(3) 0.3547(5) 0.0352(19) Uani 0.219(4) 1 d D U P B 2
C39A C 0.6966(17) 0.6504(3) 0.3551(12) 0.034(2) Uani 0.219(4) 1 d D U P B 2
H39A H 0.6075 0.6616 0.3421 0.041 Uiso 0.219(4) 1 calc R U P B 2
C40A C 0.8130(14) 0.6756(4) 0.3741(12) 0.029(2) Uani 0.219(4) 1 d D U P B 2
C41A C 0.8108(15) 0.7158(4) 0.3765(12) 0.028(3) Uani 0.219(4) 1 d D U P B 2
H41A H 0.7230 0.7283 0.3658 0.033 Uiso 0.219(4) 1 calc R U P B 2
C42A C 0.9269(14) 0.7385(5) 0.3935(9) 0.028(2) Uani 0.219(4) 1 d D U P B 2
H42A H 0.9200 0.7656 0.3902 0.033 Uiso 0.219(4) 1 calc R U P B 2
C43A C 1.0554(14) 0.7212(5) 0.4157(9) 0.034(2) Uani 0.219(4) 1 d D U P B 2
H43A H 1.1412 0.7351 0.4230 0.040 Uiso 0.219(4) 1 calc R U P B 2
C44A C 1.046(2) 0.6821(5) 0.4262(16) 0.055(4) Uani 0.219(4) 1 d D U P B 2
H44A H 1.1228 0.6708 0.4528 0.066 Uiso 0.219(4) 1 calc R U P B 2
C45A C 0.938(2) 0.6569(4) 0.4024(18) 0.042(3) Uani 0.219(4) 1 d D U P B 2
C16A C 0.6081(12) 0.7530(4) 0.7698(5) 0.066(3) Uani 0.150(3) 1 d D U P A 2
H16E H 0.6954 0.7599 0.7933 0.079 Uiso 0.150(3) 1 calc R U P A 2
H16F H 0.5300 0.7459 0.7953 0.079 Uiso 0.150(3) 1 calc R U P A 2
C17A C 0.5935(10) 0.7533(3) 0.6928(5) 0.032(2) Uani 0.150(3) 1 d D U P A 2
C18A C 0.7022(9) 0.7632(3) 0.6518(6) 0.0311(19) Uani 0.150(3) 1 d D U P A 2
C19A C 0.8359(9) 0.7762(3) 0.6846(6) 0.041(2) Uani 0.150(3) 1 d D U P A 2
H19A H 0.8498 0.7771 0.7335 0.049 Uiso 0.150(3) 1 calc R U P A 2
C20A C 0.9393(14) 0.7870(4) 0.6448(8) 0.045(3) Uani 0.150(3) 1 d D U P A 2
H20A H 1.0251 0.7966 0.6662 0.054 Uiso 0.150(3) 1 calc R U P A 2
C21A C 0.9244(12) 0.7846(4) 0.5718(7) 0.062(3) Uani 0.150(3) 1 d D U P A 2
H21A H 1.0019 0.7906 0.5452 0.074 Uiso 0.150(3) 1 calc R U P A 2
C22A C 0.8009(11) 0.7736(4) 0.5403(6) 0.055(3) Uani 0.150(3) 1 d D U P A 2
H22A H 0.7900 0.7730 0.4913 0.066 Uiso 0.150(3) 1 calc R U P A 2
C23A C 0.6850(10) 0.7628(3) 0.5803(5) 0.039(2) Uani 0.150(3) 1 d D U P A 2
C24A C 0.5605(11) 0.7505(4) 0.5435(6) 0.042(3) Uani 0.150(3) 1 d D U P A 2
H24A H 0.5504 0.7491 0.4945 0.051 Uiso 0.150(3) 1 calc R U P A 2
C25A C 0.4541(15) 0.7408(5) 0.5857(6) 0.043(3) Uani 0.150(3) 1 d D U P A 2
C26A C 0.3192(19) 0.7300(7) 0.5527(9) 0.046(4) Uani 0.150(3) 1 d D U P A 2
H26A H 0.3058 0.7305 0.5038 0.056 Uiso 0.150(3) 1 calc R U P A 2
C27A C 0.216(2) 0.7195(8) 0.5895(10) 0.053(4) Uani 0.150(3) 1 d D U P A 2
H27A H 0.1304 0.7110 0.5659 0.064 Uiso 0.150(3) 1 calc R U P A 2
C28A C 0.2228(18) 0.7200(7) 0.6618(9) 0.051(4) Uani 0.150(3) 1 d D U P A 2
H28A H 0.1435 0.7132 0.6867 0.062 Uiso 0.150(3) 1 calc R U P A 2
C29A C 0.3489(14) 0.7306(4) 0.6954(7) 0.038(3) Uani 0.150(3) 1 d D U P A 2
H29A H 0.3584 0.7312 0.7445 0.046 Uiso 0.150(3) 1 calc R U P A 2
C30A C 0.4633(11) 0.7405(4) 0.6567(6) 0.032(2) Uani 0.150(3) 1 d D U P A 2
Li1 Li 0.6184(2) 0.59515(6) 0.62569(12) 0.0386(4) Uani 1 1 d . U . . .
C46 C 0.4914(10) 0.6329(2) 0.7533(4) 0.0470(13) Uani 0.450(6) 1 d D U P C 1
H46A H 0.5021 0.6579 0.7314 0.071 Uiso 0.450(6) 1 calc R U P C 1
H46B H 0.4103 0.6335 0.7821 0.071 Uiso 0.450(6) 1 calc R U P C 1
H46C H 0.5772 0.6269 0.7823 0.071 Uiso 0.450(6) 1 calc R U P C 1
C47 C 0.4530(13) 0.5661(3) 0.7345(5) 0.0626(19) Uani 0.450(6) 1 d D U P C 1
H47A H 0.4376 0.5461 0.6994 0.094 Uiso 0.450(6) 1 calc R U P C 1
H47B H 0.5389 0.5604 0.7635 0.094 Uiso 0.450(6) 1 calc R U P C 1
H47C H 0.3720 0.5671 0.7633 0.094 Uiso 0.450(6) 1 calc R U P C 1
N1 N 0.4687(6) 0.60354(14) 0.7003(3) 0.0391(9) Uani 0.450(6) 1 d D U P C 1
C48 C 0.3403(4) 0.61368(17) 0.65648(19) 0.0559(12) Uani 0.450(6) 1 d D U P C 1
H48A H 0.3461 0.6409 0.6420 0.067 Uiso 0.450(6) 1 calc R U P C 1
H48B H 0.2563 0.6108 0.6837 0.067 Uiso 0.450(6) 1 calc R U P C 1
C49 C 0.3239(5) 0.58860(19) 0.5935(2) 0.0623(13) Uani 0.450(6) 1 d D U P C 1
H49A H 0.2386 0.5964 0.5647 0.075 Uiso 0.450(6) 1 calc R U P C 1
H49B H 0.3116 0.5616 0.6076 0.075 Uiso 0.450(6) 1 calc R U P C 1
N2 N 0.4543(10) 0.5921(3) 0.5513(5) 0.064(2) Uani 0.450(6) 1 d D U P C 1
C50 C 0.4475(14) 0.5595(4) 0.5020(7) 0.084(3) Uani 0.450(6) 1 d D U P C 1
H50A H 0.4486 0.5352 0.5277 0.125 Uiso 0.450(6) 1 calc R U P C 1
H50B H 0.3602 0.5612 0.4722 0.125 Uiso 0.450(6) 1 calc R U P C 1
H50C H 0.5290 0.5604 0.4735 0.125 Uiso 0.450(6) 1 calc R U P C 1
C51 C 0.4524(16) 0.6274(3) 0.5112(6) 0.073(3) Uani 0.450(6) 1 d D U P C 1
H51A H 0.4568 0.6495 0.5426 0.110 Uiso 0.450(6) 1 calc R U P C 1
H51B H 0.5339 0.6279 0.4827 0.110 Uiso 0.450(6) 1 calc R U P C 1
H51C H 0.3651 0.6287 0.4813 0.110 Uiso 0.450(6) 1 calc R U P C 1
C52 C 0.7940(9) 0.53586(15) 0.6907(3) 0.0776(16) Uani 0.575(4) 1 d D U P C 1
H52A H 0.8118 0.5571 0.7231 0.116 Uiso 0.575(4) 1 calc R U P C 1
H52B H 0.7126 0.5210 0.7042 0.116 Uiso 0.575(4) 1 calc R U P C 1
H52C H 0.8774 0.5192 0.6914 0.116 Uiso 0.575(4) 1 calc R U P C 1
C53 C 0.7378(4) 0.51863(10) 0.5725(2) 0.0653(9) Uani 0.575(4) 1 d D U P C 1
H53A H 0.7178 0.5285 0.5255 0.098 Uiso 0.575(4) 1 calc R U P C 1
H53B H 0.8214 0.5021 0.5736 0.098 Uiso 0.575(4) 1 calc R U P C 1
H53C H 0.6566 0.5038 0.5864 0.098 Uiso 0.575(4) 1 calc R U P C 1
N3 N 0.7644(9) 0.5512(2) 0.6208(4) 0.0491(12) Uani 0.575(4) 1 d D U P C 1
C54 C 0.8906(3) 0.57210(8) 0.59882(18) 0.0556(8) Uani 0.575(4) 1 d D U P C 1
H54A H 0.8791 0.5774 0.5486 0.067 Uiso 0.575(4) 1 calc R U P C 1
H54B H 0.9757 0.5559 0.6075 0.067 Uiso 0.575(4) 1 calc R U P C 1
C55 C 0.9102(5) 0.60960(14) 0.6380(3) 0.0558(12) Uani 0.575(4) 1 d D U P C 1
H55A H 0.9218 0.6043 0.6882 0.067 Uiso 0.575(4) 1 calc R U P C 1
H55B H 0.9970 0.6225 0.6242 0.067 Uiso 0.575(4) 1 calc R U P C 1
N4 N 0.78630(11) 0.63550(3) 0.62354(6) 0.0415(2) Uani 1 1 d D U . . .
C56 C 0.79304(17) 0.66219(4) 0.68150(8) 0.0496(3) Uani 1 1 d D U . . .
H56A H 0.8760 0.6788 0.6790 0.074 Uiso 1 1 calc R U . . .
H56B H 0.8003 0.6478 0.7250 0.074 Uiso 1 1 calc R U . . .
H56C H 0.7074 0.6780 0.6795 0.074 Uiso 1 1 calc R U . . .
C57 C 0.78019(19) 0.65741(6) 0.55919(9) 0.0619(4) Uani 1 1 d D U . . .
H57A H 0.7736 0.6397 0.5198 0.093 Uiso 1 1 calc R U . . .
H57B H 0.8658 0.6730 0.5575 0.093 Uiso 1 1 calc R U . . .
H57C H 0.6971 0.6742 0.5571 0.093 Uiso 1 1 calc R U . . .
Li2 Li 1.0000(2) 0.40123(5) 0.86666(11) 0.0331(4) Uani 1 1 d . U . . .
C58 C 0.8577(13) 0.4286(3) 0.9904(6) 0.061(3) Uani 0.499(5) 1 d D U P D 1
H58A H 0.8594 0.4525 0.9638 0.091 Uiso 0.499(5) 1 calc R U P D 1
H58B H 0.7762 0.4287 1.0189 0.091 Uiso 0.499(5) 1 calc R U P D 1
H58C H 0.9448 0.4264 1.0202 0.091 Uiso 0.499(5) 1 calc R U P D 1
C59 C 0.8440(10) 0.3606(3) 0.9779(5) 0.0523(17) Uani 0.499(5) 1 d D U P D 1
H59A H 0.8367 0.3391 0.9453 0.078 Uiso 0.499(5) 1 calc R U P D 1
H59B H 0.9310 0.3581 1.0077 0.078 Uiso 0.499(5) 1 calc R U P D 1
H59C H 0.7623 0.3604 1.0063 0.078 Uiso 0.499(5) 1 calc R U P D 1
N5 N 0.84659(12) 0.39487(4) 0.94140(6) 0.0483(3) Uani 1 1 d D U . . .
C60 C 0.7154(3) 0.40617(16) 0.89773(19) 0.0511(10) Uani 0.499(5) 1 d D U P D 1
H60A H 0.6299 0.4010 0.9229 0.061 Uiso 0.499(5) 1 calc R U P D 1
H60B H 0.7179 0.4339 0.8864 0.061 Uiso 0.499(5) 1 calc R U P D 1
C61 C 0.7136(3) 0.38243(12) 0.83258(15) 0.0506(10) Uani 0.499(5) 1 d D U P D 1
H61A H 0.7200 0.3549 0.8450 0.061 Uiso 0.499(5) 1 calc R U P D 1
H61B H 0.6230 0.3866 0.8053 0.061 Uiso 0.499(5) 1 calc R U P D 1
N6 N 0.8317(6) 0.39249(12) 0.7899(3) 0.0328(9) Uani 0.499(5) 1 d D U P D 1
C62 C 0.8062(11) 0.4288(2) 0.7531(4) 0.0615(18) Uani 0.499(5) 1 d D U P D 1
H62A H 0.7960 0.4495 0.7865 0.092 Uiso 0.499(5) 1 calc R U P D 1
H62B H 0.8861 0.4344 0.7251 0.092 Uiso 0.499(5) 1 calc R U P D 1
H62C H 0.7196 0.4267 0.7229 0.092 Uiso 0.499(5) 1 calc R U P D 1
C63 C 0.8462(6) 0.36251(16) 0.7370(3) 0.0470(10) Uani 0.499(5) 1 d D U P D 1
H63A H 0.8635 0.3377 0.7596 0.071 Uiso 0.499(5) 1 calc R U P D 1
H63B H 0.7591 0.3612 0.7070 0.071 Uiso 0.499(5) 1 calc R U P D 1
H63C H 0.9257 0.3688 0.7092 0.071 Uiso 0.499(5) 1 calc R U P D 1
C64 C 1.1336(15) 0.4746(3) 0.8103(5) 0.0597(19) Uani 0.530(5) 1 d D U P E 1
H64A H 1.1230 0.4608 0.7663 0.090 Uiso 0.530(5) 1 calc R U P E 1
H64B H 1.0492 0.4902 0.8160 0.090 Uiso 0.530(5) 1 calc R U P E 1
H64C H 1.2167 0.4913 0.8106 0.090 Uiso 0.530(5) 1 calc R U P E 1
C65 C 1.1676(5) 0.46303(14) 0.9336(2) 0.0583(10) Uani 0.530(5) 1 d D U P E 1
H65A H 1.1787 0.4425 0.9681 0.087 Uiso 0.530(5) 1 calc R U P E 1
H65B H 1.2516 0.4795 0.9369 0.087 Uiso 0.530(5) 1 calc R U P E 1
H65C H 1.0840 0.4784 0.9423 0.087 Uiso 0.530(5) 1 calc R U P E 1
N7 N 1.15129(12) 0.44691(3) 0.86726(7) 0.0472(3) Uani 1 1 d D U . . .
C66 C 1.2832(4) 0.42335(12) 0.8527(3) 0.0520(11) Uani 0.530(5) 1 d D U P D 1
H66A H 1.2840 0.4186 0.8024 0.062 Uiso 0.530(5) 1 calc R U P E 1
H66B H 1.3688 0.4384 0.8671 0.062 Uiso 0.530(5) 1 calc R U P E 1
C67 C 1.2884(3) 0.38527(8) 0.8903(2) 0.0481(9) Uani 0.530(5) 1 d D U P D 1
H67A H 1.3748 0.3712 0.8794 0.058 Uiso 0.530(5) 1 calc R U P E 1
H67B H 1.2928 0.3898 0.9408 0.058 Uiso 0.530(5) 1 calc R U P E 1
N8 N 1.1622(9) 0.3617(2) 0.8700(4) 0.0372(12) Uani 0.530(5) 1 d D U P D 1
C68 C 1.1594(4) 0.32988(9) 0.92111(19) 0.0477(8) Uani 0.530(5) 1 d D U P D 1
H68A H 1.1515 0.3406 0.9674 0.072 Uiso 0.530(5) 1 calc R U P E 1
H68B H 1.0781 0.3132 0.9093 0.072 Uiso 0.530(5) 1 calc R U P E 1
H68C H 1.2466 0.3149 0.9203 0.072 Uiso 0.530(5) 1 calc R U P E 1
C69 C 1.1740(11) 0.34478(18) 0.8012(4) 0.0565(15) Uani 0.530(5) 1 d D U P D 1
H69A H 1.0897 0.3294 0.7888 0.085 Uiso 0.530(5) 1 calc R U P E 1
H69B H 1.1821 0.3653 0.7672 0.085 Uiso 0.530(5) 1 calc R U P E 1
H69C H 1.2581 0.3284 0.8019 0.085 Uiso 0.530(5) 1 calc R U P E 1
C58A C 0.8418(12) 0.4260(2) 0.9899(5) 0.0444(16) Uani 0.501(5) 1 d . U P D 2
H58D H 0.9348 0.4291 1.0143 0.067 Uiso 0.501(5) 1 calc R U P D 2
H58E H 0.8158 0.4498 0.9651 0.067 Uiso 0.501(5) 1 calc R U P D 2
H58F H 0.7714 0.4204 1.0233 0.067 Uiso 0.501(5) 1 calc R U P D 2
C59A C 0.8709(11) 0.3584(3) 0.9860(6) 0.060(2) Uani 0.501(5) 1 d . U P D 2
H59D H 0.8752 0.3359 0.9558 0.091 Uiso 0.501(5) 1 calc R U P D 2
H59E H 0.9600 0.3608 1.0142 0.091 Uiso 0.501(5) 1 calc R U P D 2
H59F H 0.7928 0.3554 1.0162 0.091 Uiso 0.501(5) 1 calc R U P D 2
C60A C 0.7133(3) 0.38521(13) 0.89810(18) 0.0429(8) Uani 0.501(5) 1 d D U P D 2
H60C H 0.6296 0.3897 0.9249 0.051 Uiso 0.501(5) 1 calc R U P D 2
H60D H 0.7143 0.3579 0.8841 0.051 Uiso 0.501(5) 1 calc R U P D 2
C61A C 0.7075(3) 0.41097(10) 0.83448(14) 0.0406(8) Uani 0.501(5) 1 d D U P D 2
H61C H 0.6177 0.4063 0.8068 0.049 Uiso 0.501(5) 1 calc R U P D 2
H61D H 0.7084 0.4381 0.8494 0.049 Uiso 0.501(5) 1 calc R U P D 2
C62A C 0.8244(11) 0.4338(2) 0.7374(4) 0.0519(13) Uani 0.501(5) 1 d D U P D 2
H62D H 0.8315 0.4592 0.7592 0.078 Uiso 0.501(5) 1 calc R U P D 2
H62E H 0.9044 0.4300 0.7086 0.078 Uiso 0.501(5) 1 calc R U P D 2
H62F H 0.7358 0.4321 0.7086 0.078 Uiso 0.501(5) 1 calc R U P D 2
C63A C 0.8160(5) 0.36674(13) 0.7567(3) 0.0436(10) Uani 0.501(5) 1 d D U P D 2
H63D H 0.8174 0.3465 0.7918 0.065 Uiso 0.501(5) 1 calc R U P D 2
H63E H 0.7274 0.3654 0.7278 0.065 Uiso 0.501(5) 1 calc R U P D 2
H63F H 0.8960 0.3633 0.7278 0.065 Uiso 0.501(5) 1 calc R U P D 2
N6A N 0.8267(6) 0.40430(12) 0.7907(3) 0.0295(8) Uani 0.501(5) 1 d D U P D 2
C64A C 1.1448(18) 0.4682(4) 0.8040(6) 0.070(3) Uani 0.470(5) 1 d D U P E 2
H64D H 1.0520 0.4804 0.7969 0.105 Uiso 0.470(5) 1 calc R U P E 2
H64E H 1.2186 0.4879 0.8063 0.105 Uiso 0.470(5) 1 calc R U P E 2
H64F H 1.1594 0.4507 0.7654 0.105 Uiso 0.470(5) 1 calc R U P E 2
C65A C 1.1373(6) 0.47791(15) 0.9242(3) 0.0586(12) Uani 0.470(5) 1 d D U P E 2
H65D H 1.1408 0.4655 0.9696 0.088 Uiso 0.470(5) 1 calc R U P E 2
H65E H 1.2152 0.4963 0.9227 0.088 Uiso 0.470(5) 1 calc R U P E 2
H65F H 1.0471 0.4914 0.9161 0.088 Uiso 0.470(5) 1 calc R U P E 2
C66A C 1.2844(6) 0.42756(18) 0.8829(4) 0.075(2) Uani 0.470(5) 1 d D U P D 2
H66C H 1.2945 0.4205 0.9324 0.090 Uiso 0.470(5) 1 calc R U P E 2
H66D H 1.3641 0.4445 0.8726 0.090 Uiso 0.470(5) 1 calc R U P E 2
C67A C 1.2846(3) 0.39178(10) 0.8382(3) 0.0539(11) Uani 0.470(5) 1 d D U P D 2
H67C H 1.2634 0.3988 0.7892 0.065 Uiso 0.470(5) 1 calc R U P E 2
H67D H 1.3791 0.3797 0.8425 0.065 Uiso 0.470(5) 1 calc R U P E 2
C68A C 1.2126(6) 0.34926(18) 0.9276(2) 0.0746(15) Uani 0.470(5) 1 d D U P D 2
H68D H 1.2215 0.3703 0.9611 0.112 Uiso 0.470(5) 1 calc R U P E 2
H68E H 1.1379 0.3317 0.9402 0.112 Uiso 0.470(5) 1 calc R U P E 2
H68F H 1.3024 0.3353 0.9276 0.112 Uiso 0.470(5) 1 calc R U P E 2
C69A C 1.1639(13) 0.33361(19) 0.8092(5) 0.0540(16) Uani 0.470(5) 1 d D U P D 2
H69D H 1.1400 0.3445 0.7633 0.081 Uiso 0.470(5) 1 calc R U P E 2
H69E H 1.2534 0.3196 0.8087 0.081 Uiso 0.470(5) 1 calc R U P E 2
H69F H 1.0889 0.3160 0.8214 0.081 Uiso 0.470(5) 1 calc R U P E 2
N8A N 1.1777(10) 0.3645(2) 0.8601(4) 0.0411(14) Uani 0.470(5) 1 d D U P D 2
C46A C 0.4680(8) 0.6269(2) 0.7367(4) 0.0545(15) Uani 0.550(6) 1 d D U P C 2
H46D H 0.4642 0.6481 0.7034 0.082 Uiso 0.550(6) 1 calc R U P C 2
H46E H 0.3884 0.6289 0.7662 0.082 Uiso 0.550(6) 1 calc R U P C 2
H46F H 0.5569 0.6281 0.7653 0.082 Uiso 0.550(6) 1 calc R U P C 2
C47A C 0.4657(10) 0.5594(2) 0.7513(4) 0.0525(11) Uani 0.550(6) 1 d D U P C 2
H47D H 0.4603 0.5344 0.7281 0.079 Uiso 0.550(6) 1 calc R U P C 2
H47E H 0.5546 0.5612 0.7799 0.079 Uiso 0.550(6) 1 calc R U P C 2
H47F H 0.3861 0.5620 0.7808 0.079 Uiso 0.550(6) 1 calc R U P C 2
N1A N 0.4596(5) 0.59015(11) 0.6994(2) 0.0393(8) Uani 0.550(6) 1 d D U P C 2
C48A C 0.3244(3) 0.58782(13) 0.65776(15) 0.0528(9) Uani 0.550(6) 1 d D U P C 2
H48C H 0.2477 0.5972 0.6856 0.063 Uiso 0.550(6) 1 calc R U P C 2
H48D H 0.3044 0.5607 0.6458 0.063 Uiso 0.550(6) 1 calc R U P C 2
C49A C 0.3254(3) 0.61114(15) 0.59214(17) 0.0550(10) Uani 0.550(6) 1 d D U P C 2
H49C H 0.2328 0.6087 0.5658 0.066 Uiso 0.550(6) 1 calc R U P C 2
H49D H 0.3403 0.6386 0.6039 0.066 Uiso 0.550(6) 1 calc R U P C 2
N2A N 0.4393(6) 0.5978(2) 0.5486(3) 0.0387(9) Uani 0.550(6) 1 d D U P C 2
C50A C 0.4141(9) 0.5608(2) 0.5167(5) 0.0608(14) Uani 0.550(6) 1 d D U P C 2
H50D H 0.4088 0.5412 0.5526 0.091 Uiso 0.550(6) 1 calc R U P C 2
H50E H 0.3249 0.5615 0.4882 0.091 Uiso 0.550(6) 1 calc R U P C 2
H50F H 0.4917 0.5547 0.4875 0.091 Uiso 0.550(6) 1 calc R U P C 2
C51A C 0.4468(9) 0.6267(2) 0.4942(4) 0.0473(12) Uani 0.550(6) 1 d D U P C 2
H51D H 0.4638 0.6520 0.5152 0.071 Uiso 0.550(6) 1 calc R U P C 2
H51E H 0.5242 0.6203 0.4651 0.071 Uiso 0.550(6) 1 calc R U P C 2
H51F H 0.3574 0.6271 0.4658 0.071 Uiso 0.550(6) 1 calc R U P C 2
C54A C 0.9096(4) 0.57747(10) 0.6553(2) 0.0486(10) Uani 0.425(4) 1 d D U P C 2
H54C H 0.9977 0.5626 0.6519 0.058 Uiso 0.425(4) 1 calc R U P C 2
H54D H 0.9019 0.5843 0.7045 0.058 Uiso 0.425(4) 1 calc R U P C 2
C55A C 0.9184(8) 0.6139(2) 0.6134(3) 0.0513(15) Uani 0.425(4) 1 d D U P C 2
H55C H 1.0021 0.6292 0.6298 0.062 Uiso 0.425(4) 1 calc R U P C 2
H55D H 0.9258 0.6078 0.5639 0.062 Uiso 0.425(4) 1 calc R U P C 2
N3A N 0.7880(11) 0.5533(3) 0.6320(4) 0.0466(16) Uani 0.425(4) 1 d D U P C 2
C52A C 0.7782(11) 0.52223(16) 0.6817(4) 0.0617(16) Uani 0.425(4) 1 d D U P C 2
H52D H 0.7702 0.5330 0.7280 0.093 Uiso 0.425(4) 1 calc R U P C 2
H52E H 0.6946 0.5066 0.6690 0.093 Uiso 0.425(4) 1 calc R U P C 2
H52F H 0.8630 0.5062 0.6816 0.093 Uiso 0.425(4) 1 calc R U P C 2
C53A C 0.8001(6) 0.53957(14) 0.5621(2) 0.0686(14) Uani 0.425(4) 1 d D U P C 2
H53D H 0.8064 0.5615 0.5308 0.103 Uiso 0.425(4) 1 calc R U P C 2
H53E H 0.8853 0.5238 0.5604 0.103 Uiso 0.425(4) 1 calc R U P C 2
H53F H 0.7169 0.5242 0.5479 0.103 Uiso 0.425(4) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5025(19) . y
C2 C3 1.4212(16) . y
C2 C15 1.4241(18) . y
C3 C4 1.4173(17) . y
C3 C8 1.4481(16) . y
C4 C5 1.3827(18) . y
C5 C6 1.3918(19) . y
C6 C7 1.3789(18) . y
C7 C8 1.4148(17) . y
C8 C9 1.4029(17) . y
C9 C10 1.4006(17) . y
C10 C11 1.4147(18) . y
C10 C15 1.4419(18) . y
C11 C12 1.376(2) . y
C12 C13 1.380(2) . y
C13 C14 1.390(2) . y
C14 C15 1.4171(17) . y
C16 C17 1.506(3) . y
C17 C18 1.414(3) . y
C17 C30 1.416(2) . y
C18 C23 1.429(3) . y
C18 C19 1.436(2) . y
C19 C20 1.363(4) . y
C20 C21 1.402(4) . y
C21 C22 1.360(3) . y
C22 C23 1.436(2) . y
C23 C24 1.395(2) . y
C24 C25 1.395(2) . y
C25 C26 1.429(2) . y
C25 C30 1.433(2) . y
C26 C27 1.360(3) . y
C27 C28 1.417(3) . y
C28 C29 1.353(3) . y
C29 C30 1.434(3) . y
C31 C32 1.519(5) . y
C32 C33 1.410(4) . y
C32 C45 1.423(5) . y
C33 C34 1.419(3) . y
C33 C38 1.443(3) . y
C34 C35 1.381(5) . y
C35 C36 1.394(5) . y
C36 C37 1.380(3) . y
C37 C38 1.414(3) . y
C38 C39 1.398(3) . y
C39 C40 1.410(4) . y
C40 C41 1.412(4) . y
C40 C45 1.435(4) . y
C41 C42 1.400(5) . y
C42 C43 1.387(5) . y
C43 C44 1.364(5) . y
C44 C45 1.416(5) . y
C31A C32A 1.515(11) . ?
C32A C33A 1.400(10) . ?
C32A C45A 1.429(13) . ?
C33A C38A 1.424(8) . ?
C33A C34A 1.436(10) . ?
C34A C35A 1.364(10) . ?
C35A C36A 1.400(9) . ?
C36A C37A 1.379(10) . ?
C37A C38A 1.420(10) . ?
C38A C39A 1.405(11) . ?
C39A C40A 1.439(12) . ?
C40A C41A 1.404(13) . ?
C40A C45A 1.428(12) . ?
C41A C42A 1.378(12) . ?
C42A C43A 1.403(12) . ?
C43A C44A 1.379(14) . ?
C44A C45A 1.406(14) . ?
C16A C17A 1.489(11) . ?
C17A C18A 1.387(9) . ?
C17A C30A 1.450(11) . ?
C18A C23A 1.384(11) . ?
C18A C19A 1.454(11) . ?
C19A C20A 1.341(13) . ?
C20A C21A 1.415(13) . ?
C21A C22A 1.341(12) . ?
C22A C23A 1.438(11) . ?
C23A C24A 1.406(12) . ?
C24A C25A 1.384(11) . ?
C25A C30A 1.373(11) . ?
C25A C26A 1.442(14) . ?
C26A C27A 1.303(14) . ?
C27A C28A 1.398(14) . ?
C28A C29A 1.374(14) . ?
C29A C30A 1.403(10) . ?
Li1 N2 2.054(11) . ?
Li1 N3 2.072(10) . ?
Li1 N1 2.112(6) . ?
Li1 N4 2.127(2) . ?
Li1 N1A 2.150(5) . ?
Li1 N3A 2.168(12) . ?
Li1 N2A 2.190(7) . ?
Li1 C54 2.786(3) . ?
C46 N1 1.456(6) . ?
C47 N1 1.474(7) . ?
N1 C48 1.481(6) . ?
C48 C49 1.502(7) . ?
C49 N2 1.532(9) . ?
N2 C51 1.458(10) . ?
N2 C50 1.483(10) . ?
C52 N3 1.466(8) . ?
C53 N3 1.481(7) . ?
N3 C54 1.488(7) . ?
C54 C55 1.516(6) . ?
C55 N4 1.494(5) . ?
N4 C56 1.4569(18) . ?
N4 C57 1.461(2) . ?
N4 C55A 1.486(7) . ?
Li2 N8 2.063(10) . ?
Li2 N8A 2.127(10) . ?
Li2 N6 2.131(7) . ?
Li2 N5 2.132(2) . ?
Li2 N6A 2.136(6) . ?
Li2 N7 2.143(2) . ?
C58 N5 1.509(9) . ?
C59 N5 1.389(8) . ?
N5 C58A 1.439(9) . ?
N5 C60A 1.509(3) . ?
N5 C60 1.511(4) . ?
N5 C59A 1.545(9) . ?
C60 C61 1.509(5) . ?
C61 N6 1.478(6) . ?
N6 C62 1.464(7) . ?
N6 C63 1.477(6) . ?
C64 N7 1.467(6) . ?
C65 N7 1.403(5) . ?
N7 C64A 1.431(9) . ?
N7 C66A 1.446(6) . ?
N7 C66 1.538(4) . ?
N7 C65A 1.556(5) . ?
C66 C67 1.513(5) . ?
C67 N8 1.483(7) . ?
N8 C69 1.468(8) . ?
N8 C68 1.489(7) . ?
C60A C61A 1.524(4) . ?
C61A N6A 1.476(6) . ?
C62A N6A 1.458(6) . ?
C63A N6A 1.466(5) . ?
C66A C67A 1.518(6) . ?
C67A N8A 1.472(8) . ?
C68A N8A 1.430(9) . ?
C69A N8A 1.461(9) . ?
C46A N1A 1.469(6) . ?
C47A N1A 1.470(6) . ?
N1A C48A 1.472(5) . ?
C48A C49A 1.510(5) . ?
C49A N2A 1.487(5) . ?
N2A C50A 1.444(7) . ?
N2A C51A 1.463(7) . ?
C54A N3A 1.474(9) . ?
C54A C55A 1.512(7) . ?
N3A C53A 1.448(9) . ?
N3A C52A 1.457(9) . ?

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
C3 C2 C15 120.39(11) . . ?
C3 C2 C1 119.94(12) . . ?
C15 C2 C1 119.65(12) . . ?
C4 C3 C2 123.65(11) . . ?
C4 C3 C8 117.17(10) . . ?
C2 C3 C8 119.17(11) . . ?
C5 C4 C3 122.10(11) . . ?
C4 C5 C6 120.43(12) . . ?
C7 C6 C5 119.68(12) . . ?
C6 C7 C8 121.90(11) . . ?
C9 C8 C7 121.95(11) . . ?
C9 C8 C3 119.35(11) . . ?
C7 C8 C3 118.69(11) . . ?
C10 C9 C8 122.21(11) . . ?
C9 C10 C11 121.84(12) . . ?
C9 C10 C15 118.98(11) . . ?
C11 C10 C15 119.18(12) . . ?
C12 C11 C10 121.52(14) . . ?
C11 C12 C13 119.92(14) . . ?
C12 C13 C14 120.67(13) . . ?
C13 C14 C15 121.69(14) . . ?
C14 C15 C2 123.19(12) . . ?
C14 C15 C10 116.99(12) . . ?
C2 C15 C10 119.82(11) . . ?
C18 C17 C30 119.44(18) . . ?
C18 C17 C16 120.54(17) . . ?
C30 C17 C16 120.02(18) . . ?
C17 C18 C23 120.17(15) . . ?
C17 C18 C19 122.4(2) . . ?
C23 C18 C19 117.39(19) . . ?
C20 C19 C18 121.1(2) . . ?
C19 C20 C21 120.9(2) . . ?
C22 C21 C20 120.8(2) . . ?
C21 C22 C23 120.2(2) . . ?
C24 C23 C18 119.83(15) . . ?
C24 C23 C22 120.57(19) . . ?
C18 C23 C22 119.58(18) . . ?
C23 C24 C25 120.75(17) . . ?
C24 C25 C26 120.91(16) . . ?
C24 C25 C30 120.16(17) . . ?
C26 C25 C30 118.94(16) . . ?
C27 C26 C25 121.14(18) . . ?
C26 C27 C28 120.2(2) . . ?
C29 C28 C27 120.4(2) . . ?
C28 C29 C30 121.8(2) . . ?
C17 C30 C25 119.64(17) . . ?
C17 C30 C29 122.88(19) . . ?
C25 C30 C29 117.48(17) . . ?
C33 C32 C45 120.6(3) . . ?
C33 C32 C31 120.9(3) . . ?
C45 C32 C31 118.5(3) . . ?
C32 C33 C34 123.6(3) . . ?
C32 C33 C38 119.5(3) . . ?
C34 C33 C38 116.9(2) . . ?
C35 C34 C33 122.4(3) . . ?
C34 C35 C36 120.3(2) . . ?
C37 C36 C35 119.5(3) . . ?
C36 C37 C38 121.9(3) . . ?
C39 C38 C37 122.1(2) . . ?
C39 C38 C33 119.0(2) . . ?
C37 C38 C33 118.9(2) . . ?
C38 C39 C40 122.6(3) . . ?
C39 C40 C41 121.8(3) . . ?
C39 C40 C45 118.3(4) . . ?
C41 C40 C45 119.9(4) . . ?
C42 C41 C40 119.4(4) . . ?
C43 C42 C41 120.5(5) . . ?
C44 C43 C42 120.8(5) . . ?
C43 C44 C45 121.5(5) . . ?
C44 C45 C32 122.3(4) . . ?
C44 C45 C40 117.6(4) . . ?
C32 C45 C40 120.0(4) . . ?
C33A C32A C45A 121.7(10) . . ?
C33A C32A C31A 121.0(9) . . ?
C45A C32A C31A 117.2(9) . . ?
C32A C33A C38A 118.7(8) . . ?
C32A C33A C34A 121.1(8) . . ?
C38A C33A C34A 120.1(7) . . ?
C35A C34A C33A 120.5(7) . . ?
C34A C35A C36A 120.4(7) . . ?
C37A C36A C35A 119.9(8) . . ?
C36A C37A C38A 122.7(7) . . ?
C39A C38A C37A 124.5(8) . . ?
C39A C38A C33A 119.1(9) . . ?
C37A C38A C33A 116.5(7) . . ?
C38A C39A C40A 123.9(12) . . ?
C41A C40A C45A 117.1(12) . . ?
C41A C40A C39A 127.2(12) . . ?
C45A C40A C39A 115.1(12) . . ?
C42A C41A C40A 124.6(13) . . ?
C41A C42A C43A 119.4(13) . . ?
C44A C43A C42A 114.0(13) . . ?
C43A C44A C45A 128.3(16) . . ?
C44A C45A C40A 114.3(13) . . ?
C44A C45A C32A 124.7(13) . . ?
C40A C45A C32A 120.9(12) . . ?
C18A C17A C30A 116.1(8) . . ?
C18A C17A C16A 123.6(8) . . ?
C30A C17A C16A 120.1(8) . . ?
C23A C18A C17A 122.0(8) . . ?
C23A C18A C19A 118.9(8) . . ?
C17A C18A C19A 119.1(9) . . ?
C20A C19A C18A 119.1(10) . . ?
C19A C20A C21A 122.0(12) . . ?
C22A C21A C20A 120.0(11) . . ?
C21A C22A C23A 120.3(10) . . ?
C18A C23A C24A 123.5(9) . . ?
C18A C23A C22A 119.6(9) . . ?
C24A C23A C22A 116.9(9) . . ?
C25A C24A C23A 113.2(11) . . ?
C30A C25A C24A 126.5(11) . . ?
C30A C25A C26A 116.0(10) . . ?
C24A C25A C26A 117.5(11) . . ?
C27A C26A C25A 120.6(14) . . ?
C26A C27A C28A 123.8(16) . . ?
C29A C28A C27A 117.5(13) . . ?
C28A C29A C30A 119.5(11) . . ?
C25A C30A C29A 122.5(10) . . ?
C25A C30A C17A 118.6(9) . . ?
C29A C30A C17A 118.8(9) . . ?
N2 Li1 N3 114.0(3) . . ?
N2 Li1 N1 88.6(3) . . ?
N3 Li1 N1 128.0(3) . . ?
N2 Li1 N4 123.7(3) . . ?
N3 Li1 N4 89.1(2) . . ?
N1 Li1 N4 117.37(17) . . ?
N4 Li1 N1A 128.65(16) . . ?
N4 Li1 N3A 83.8(2) . . ?
N1A Li1 N3A 117.3(3) . . ?
N4 Li1 N2A 120.45(19) . . ?
N1A Li1 N2A 84.88(19) . . ?
N3A Li1 N2A 127.4(3) . . ?
N2 Li1 C54 121.5(3) . . ?
N3 Li1 C54 31.54(19) . . ?
N1 Li1 C54 147.23(19) . . ?
N4 Li1 C54 58.82(8) . . ?
C46 N1 C47 108.5(6) . . ?
C46 N1 C48 108.4(5) . . ?
C47 N1 C48 111.4(6) . . ?
C46 N1 Li1 120.4(5) . . ?
C47 N1 Li1 106.2(5) . . ?
C48 N1 Li1 101.8(3) . . ?
N1 C48 C49 111.4(4) . . ?
C48 C49 N2 110.1(5) . . ?
C51 N2 C50 107.7(9) . . ?
C51 N2 C49 111.6(8) . . ?
C50 N2 C49 106.3(7) . . ?
C51 N2 Li1 108.2(8) . . ?
C50 N2 Li1 119.5(8) . . ?
C49 N2 Li1 103.3(5) . . ?
C52 N3 C53 108.7(5) . . ?
C52 N3 C54 109.5(6) . . ?
C53 N3 C54 107.5(6) . . ?
C52 N3 Li1 108.3(6) . . ?
C53 N3 Li1 120.6(5) . . ?
C54 N3 Li1 101.7(4) . . ?
N3 C54 C55 110.7(4) . . ?
N3 C54 Li1 46.7(4) . . ?
C55 C54 Li1 75.1(2) . . ?
N4 C55 C54 111.0(4) . . ?
C56 N4 C57 108.83(12) . . ?
C56 N4 C55A 115.5(4) . . ?
C57 N4 C55A 98.0(2) . . ?
C56 N4 C55 104.3(2) . . ?
C57 N4 C55 117.5(2) . . ?
C56 N4 Li1 113.68(11) . . ?
C57 N4 Li1 111.99(11) . . ?
C55A N4 Li1 107.9(3) . . ?
C55 N4 Li1 100.2(2) . . ?
N8 Li2 N6 116.7(3) . . ?
N8 Li2 N5 116.8(2) . . ?
N8A Li2 N5 123.9(2) . . ?
N6 Li2 N5 86.94(17) . . ?
N8A Li2 N6A 124.5(3) . . ?
N5 Li2 N6A 86.86(16) . . ?
N8 Li2 N7 89.86(19) . . ?
N8A Li2 N7 85.1(2) . . ?
N6 Li2 N7 125.50(17) . . ?
N5 Li2 N7 124.09(11) . . ?
N6A Li2 N7 116.84(16) . . ?
C58A N5 C60A 118.1(5) . . ?
C59 N5 C58 110.6(6) . . ?
C59 N5 C60 117.9(5) . . ?
C58 N5 C60 99.8(5) . . ?
C58A N5 C59A 105.3(6) . . ?
C60A N5 C59A 102.5(5) . . ?
C59 N5 Li2 118.1(4) . . ?
C58A N5 Li2 114.7(5) . . ?
C60A N5 Li2 103.25(15) . . ?
C58 N5 Li2 108.9(5) . . ?
C60 N5 Li2 99.54(17) . . ?
C59A N5 Li2 112.5(5) . . ?
C61 C60 N5 106.9(3) . . ?
N6 C61 C60 111.8(3) . . ?
C62 N6 C63 106.9(6) . . ?
C62 N6 C61 111.8(5) . . ?
C63 N6 C61 109.3(4) . . ?
C62 N6 Li2 108.0(5) . . ?
C63 N6 Li2 119.1(4) . . ?
C61 N6 Li2 101.7(3) . . ?
C64A N7 C66A 114.1(7) . . ?
C65 N7 C64 115.3(5) . . ?
C65 N7 C66 109.9(3) . . ?
C64 N7 C66 105.5(5) . . ?
C64A N7 C65A 104.4(6) . . ?
C66A N7 C65A 106.8(3) . . ?
C65 N7 Li2 109.6(2) . . ?
C64A N7 Li2 112.9(7) . . ?
C66A N7 Li2 103.3(3) . . ?
C64 N7 Li2 116.1(6) . . ?
C66 N7 Li2 98.95(18) . . ?
C65A N7 Li2 115.5(2) . . ?
C67 C66 N7 112.3(3) . . ?
N8 C67 C66 110.9(4) . . ?
C69 N8 C67 110.8(6) . . ?
C69 N8 C68 108.1(6) . . ?
C67 N8 C68 106.6(6) . . ?
C69 N8 Li2 109.9(6) . . ?
C67 N8 Li2 103.0(4) . . ?
C68 N8 Li2 118.1(5) . . ?
N5 C60A C61A 107.7(2) . . ?
N6A C61A C60A 112.6(3) . . ?
C62A N6A C63A 108.2(6) . . ?
C62A N6A C61A 108.7(4) . . ?
C63A N6A C61A 111.5(4) . . ?
C62A N6A Li2 120.0(5) . . ?
C63A N6A Li2 107.1(3) . . ?
C61A N6A Li2 101.3(3) . . ?
N7 C66A C67A 107.2(4) . . ?
N8A C67A C66A 109.8(5) . . ?
C68A N8A C69A 110.5(7) . . ?
C68A N8A C67A 112.4(6) . . ?
C69A N8A C67A 108.3(7) . . ?
C68A N8A Li2 107.8(5) . . ?
C69A N8A Li2 116.6(7) . . ?
C67A N8A Li2 101.1(5) . . ?
C46A N1A C47A 107.4(5) . . ?
C46A N1A C48A 109.6(4) . . ?
C47A N1A C48A 109.2(4) . . ?
C46A N1A Li1 103.8(4) . . ?
C47A N1A Li1 121.1(4) . . ?
C48A N1A Li1 105.3(3) . . ?
N1A C48A C49A 112.3(3) . . ?
N2A C49A C48A 110.8(4) . . ?
C50A N2A C51A 108.6(6) . . ?
C50A N2A C49A 114.6(5) . . ?
C51A N2A C49A 105.5(5) . . ?
C50A N2A Li1 110.7(6) . . ?
C51A N2A Li1 116.7(5) . . ?
C49A N2A Li1 100.8(3) . . ?
N3A C54A C55A 112.6(5) . . ?
N4 C55A C54A 106.1(4) . . ?
C53A N3A C52A 112.7(8) . . ?
C53A N3A C54A 111.6(7) . . ?
C52A N3A C54A 107.7(7) . . ?
C53A N3A Li1 105.9(6) . . ?
C52A N3A Li1 117.2(7) . . ?
C54A N3A Li1 101.3(5) . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.036



