# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_data1
_database_code_depnum_ccdc_archive 'CCDC 1838338'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
alasdair.mckay@chem.ox.ac.uk
''
_chemical_name_common            '[Li(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 Li N3'
_chemical_formula_sum            'C48 H50 Li N3'
_chemical_formula_weight         675.85
_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 0.0033 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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.6536(9)
_cell_length_b                   22.3187(17)
_cell_length_c                   17.0499(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.052(3)
_cell_angle_gamma                90
_cell_volume                     4051.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6813
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1230 before and 0.0780 after correction. The Ratio of minimum to maximum transmission is 0.8832. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            33461
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.105
_diffrn_reflns_theta_min         1.504
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5656
_reflns_number_total             8926
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8926
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.032
_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)+(0.0722P)²+1.0924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1724
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C44(H44), C5(H5), C27(H27), C28(H28), C4(H4), C42(H42), C3(H3),
 C18(H18), C20(H20), C35(H35), C33(H33), C11(H11), C9(H9)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C39(H39A,H39B,H39C), C23(H23A,
 H23B,H23C), C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C37(H37A,H37B,H37C),
 C14(H14A,H14B,H14C)
;
_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
N2 N 0.26396(13) 0.61993(6) 0.26349(8) 0.0290(3) Uani 1 1 d . . . . .
N3 N 0.33196(14) 0.57776(7) 0.23340(9) 0.0345(4) Uani 1 1 d . . . . .
N1 N 0.15652(14) 0.59468(7) 0.27863(10) 0.0384(4) Uani 1 1 d . . . . .
C30 C 0.54246(16) 0.62815(8) 0.24162(10) 0.0289(4) Uani 1 1 d . . . . .
C25 C 0.45041(16) 0.59189(8) 0.20507(10) 0.0287(4) Uani 1 1 d . . . . .
C45 C 0.52759(17) 0.71984(9) 0.32546(10) 0.0336(4) Uani 1 1 d . . . . .
C40 C 0.52721(16) 0.65734(8) 0.31981(10) 0.0301(4) Uani 1 1 d . . . . .
C29 C 0.65650(17) 0.63483(9) 0.20478(11) 0.0356(4) Uani 1 1 d . . . . .
H29 H 0.7198 0.6594 0.2286 0.043 Uiso 1 1 calc R . . . .
C26 C 0.47735(16) 0.56007(8) 0.13615(11) 0.0320(4) Uani 1 1 d . . . . .
C41 C 0.52197(18) 0.62266(9) 0.38807(11) 0.0367(5) Uani 1 1 d . . . . .
C6 C 0.03180(17) 0.68655(8) 0.31351(11) 0.0346(4) Uani 1 1 d . . . . .
C16 C 0.10437(17) 0.73205(8) 0.27004(11) 0.0338(4) Uani 1 1 d . . . . .
C31 C 0.38186(17) 0.51577(8) 0.10687(11) 0.0340(4) Uani 1 1 d . . . . .
C1 C 0.06138(17) 0.62520(8) 0.31594(11) 0.0333(4) Uani 1 1 d . . . . .
C17 C 0.17708(18) 0.77422(9) 0.31190(12) 0.0377(5) Uani 1 1 d . . . . .
C21 C 0.09407(19) 0.73545(9) 0.18837(12) 0.0411(5) Uani 1 1 d . . . . .
C44 C 0.52308(19) 0.74671(10) 0.39894(12) 0.0431(5) Uani 1 1 d . . . . .
H44 H 0.5241 0.7892 0.4023 0.052 Uiso 1 1 calc R . . . .
C7 C 0.02200(18) 0.52094(9) 0.35553(12) 0.0394(5) Uani 1 1 d . . . . .
C5 C -0.07468(19) 0.70573(10) 0.35270(12) 0.0427(5) Uani 1 1 d . . . . .
H5 H -0.0954 0.7471 0.3521 0.051 Uiso 1 1 calc R . . . .
C27 C 0.59074(18) 0.56885(9) 0.10088(12) 0.0395(5) Uani 1 1 d . . . . .
H27 H 0.6075 0.5488 0.0532 0.047 Uiso 1 1 calc R . . . .
C36 C 0.28499(18) 0.53229(9) 0.05431(12) 0.0400(5) Uani 1 1 d . . . . .
C2 C -0.01751(18) 0.58524(9) 0.35620(12) 0.0379(5) Uani 1 1 d . . . . .
C28 C 0.67990(18) 0.60678(10) 0.13470(12) 0.0413(5) Uani 1 1 d . . . . .
H28 H 0.7570 0.6135 0.1098 0.050 Uiso 1 1 calc R . . . .
C43 C 0.5172(2) 0.71364(11) 0.46685(12) 0.0471(5) Uani 1 1 d . . . . .
C12 C 0.11833(19) 0.50204(10) 0.40818(13) 0.0443(5) Uani 1 1 d . . . . .
C4 C -0.1501(2) 0.66663(10) 0.39203(13) 0.0480(6) Uani 1 1 d . . . . .
H4 H -0.2214 0.6810 0.4182 0.058 Uiso 1 1 calc R . . . .
C8 C -0.02308(19) 0.48166(9) 0.29722(13) 0.0451(5) Uani 1 1 d . . . . .
C42 C 0.5162(2) 0.65169(11) 0.46020(12) 0.0464(5) Uani 1 1 d . . . . .
H42 H 0.5114 0.6282 0.5065 0.056 Uiso 1 1 calc R . . . .
C48 C 0.5301(2) 0.75797(9) 0.25314(13) 0.0486(6) Uani 1 1 d . . . . .
H48A H 0.6121 0.7541 0.2293 0.073 Uiso 1 1 calc GR . . . .
H48B H 0.5159 0.7999 0.2672 0.073 Uiso 1 1 calc GR . . . .
H48C H 0.4640 0.7448 0.2156 0.073 Uiso 1 1 calc GR . . . .
C19 C 0.2260(2) 0.82414(10) 0.19069(14) 0.0462(5) Uani 1 1 d . . . . .
C34 C 0.1889(2) 0.43423(10) 0.06789(14) 0.0483(6) Uani 1 1 d . . . . .
C3 C -0.12142(19) 0.60636(10) 0.39313(12) 0.0457(5) Uani 1 1 d . . . . .
H3 H -0.1739 0.5792 0.4196 0.055 Uiso 1 1 calc R . . . .
C32 C 0.3839(2) 0.45781(9) 0.13809(13) 0.0462(5) Uani 1 1 d . . . . .
C18 C 0.2353(2) 0.81986(9) 0.27142(14) 0.0454(5) Uani 1 1 d . . . . .
H18 H 0.2829 0.8490 0.3002 0.054 Uiso 1 1 calc R . . . .
C20 C 0.1562(2) 0.78160(10) 0.15004(13) 0.0476(5) Uani 1 1 d . . . . .
H20 H 0.1501 0.7837 0.0944 0.057 Uiso 1 1 calc R . . . .
C46 C 0.5249(2) 0.55525(10) 0.38508(13) 0.0516(6) Uani 1 1 d . . . . .
H46A H 0.4440 0.5403 0.3640 0.077 Uiso 1 1 calc GR . . . .
H46B H 0.5405 0.5394 0.4381 0.077 Uiso 1 1 calc GR . . . .
H46C H 0.5920 0.5422 0.3512 0.077 Uiso 1 1 calc GR . . . .
C35 C 0.19069(19) 0.49090(10) 0.03592(14) 0.0488(6) Uani 1 1 d . . . . .
H35 H 0.1249 0.5022 -0.0002 0.059 Uiso 1 1 calc R . . . .
C33 C 0.2875(2) 0.41857(10) 0.11864(15) 0.0547(6) Uani 1 1 d . . . . .
H33 H 0.2890 0.3795 0.1409 0.066 Uiso 1 1 calc R . . . .
C22 C 0.1947(2) 0.76964(11) 0.40005(13) 0.0518(6) Uani 1 1 d . . . . .
H22A H 0.1152 0.7789 0.4247 0.078 Uiso 1 1 calc GR . . . .
H22B H 0.2592 0.7982 0.4184 0.078 Uiso 1 1 calc GR . . . .
H22C H 0.2209 0.7289 0.4143 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.1690(2) 0.44493(11) 0.39998(15) 0.0537(6) Uani 1 1 d . . . . .
H11 H 0.2351 0.4325 0.4352 0.064 Uiso 1 1 calc R . . . .
C10 C 0.1257(2) 0.40571(10) 0.34184(16) 0.0569(6) Uani 1 1 d . . . . .
C9 C 0.0297(2) 0.42468(10) 0.29140(15) 0.0549(6) Uani 1 1 d . . . . .
H9 H -0.0014 0.3982 0.2516 0.066 Uiso 1 1 calc R . . . .
C24 C 0.0163(2) 0.69111(11) 0.14127(14) 0.0609(7) Uani 1 1 d . . . . .
H24A H 0.0511 0.6508 0.1490 0.091 Uiso 1 1 calc GR . . . .
H24B H 0.0175 0.7017 0.0855 0.091 Uiso 1 1 calc GR . . . .
H24C H -0.0704 0.6919 0.1586 0.091 Uiso 1 1 calc GR . . . .
C15 C 0.1712(2) 0.54358(12) 0.47035(14) 0.0609(7) Uani 1 1 d . . . . .
H15A H 0.2126 0.5775 0.4454 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.2325 0.5219 0.5039 0.091 Uiso 1 1 calc GR . . . .
H15C H 0.1031 0.5584 0.5022 0.091 Uiso 1 1 calc GR . . . .
C13 C -0.1233(2) 0.50183(12) 0.23807(16) 0.0654(7) Uani 1 1 d . . . . .
H13A H -0.1982 0.5143 0.2656 0.098 Uiso 1 1 calc GR . . . .
H13B H -0.1449 0.4686 0.2024 0.098 Uiso 1 1 calc GR . . . .
H13C H -0.0917 0.5356 0.2078 0.098 Uiso 1 1 calc GR . . . .
C39 C 0.2819(2) 0.59408(11) 0.01942(17) 0.0679(7) Uani 1 1 d . . . . .
H39A H 0.2711 0.6237 0.0611 0.102 Uiso 1 1 calc GR . . . .
H39B H 0.2117 0.5971 -0.0191 0.102 Uiso 1 1 calc GR . . . .
H39C H 0.3610 0.6018 -0.0065 0.102 Uiso 1 1 calc GR . . . .
C23 C 0.2901(3) 0.87414(11) 0.14769(17) 0.0684(7) Uani 1 1 d . . . . .
H23A H 0.2579 0.9128 0.1653 0.103 Uiso 1 1 calc GR . . . .
H23B H 0.2730 0.8698 0.0911 0.103 Uiso 1 1 calc GR . . . .
H23C H 0.3809 0.8722 0.1588 0.103 Uiso 1 1 calc GR . . . .
C38 C 0.0849(3) 0.38995(13) 0.04766(19) 0.0759(8) Uani 1 1 d . . . . .
H38A H 0.0244 0.3896 0.0896 0.114 Uiso 1 1 calc GR . . . .
H38B H 0.1208 0.3498 0.0421 0.114 Uiso 1 1 calc GR . . . .
H38C H 0.0423 0.4018 -0.0018 0.114 Uiso 1 1 calc GR . . . .
C47 C 0.5099(3) 0.74390(15) 0.54591(14) 0.0764(8) Uani 1 1 d . . . . .
H47A H 0.5511 0.7831 0.5441 0.115 Uiso 1 1 calc GR . . . .
H47B H 0.5522 0.7190 0.5861 0.115 Uiso 1 1 calc GR . . . .
H47C H 0.4217 0.7492 0.5587 0.115 Uiso 1 1 calc GR . . . .
C37 C 0.4882(3) 0.43904(11) 0.1949(2) 0.0814(10) Uani 1 1 d . . . . .
H37A H 0.5694 0.4456 0.1710 0.122 Uiso 1 1 calc GR . . . .
H37B H 0.4790 0.3965 0.2075 0.122 Uiso 1 1 calc GR . . . .
H37C H 0.4841 0.4628 0.2430 0.122 Uiso 1 1 calc GR . . . .
C14 C 0.1809(3) 0.34336(12) 0.3354(2) 0.0884(10) Uani 1 1 d . . . . .
H14A H 0.2726 0.3456 0.3415 0.133 Uiso 1 1 calc GR . . . .
H14B H 0.1578 0.3264 0.2839 0.133 Uiso 1 1 calc GR . . . .
H14C H 0.1481 0.3178 0.3767 0.133 Uiso 1 1 calc GR . . . .
Li1 Li 0.2019(4) 0.51254(18) 0.2473(4) 0.0812(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 N3 1.304(2) . ?
N2 N1 1.310(2) . ?
N3 C25 1.403(2) . ?
N3 Li1 2.029(4) . ?
N1 C1 1.394(2) . ?
N1 Li1 1.975(4) . ?
C30 C25 1.401(2) . ?
C30 C40 1.498(2) . ?
C30 C29 1.395(3) . ?
C25 C26 1.411(2) . ?
C45 C40 1.398(3) . ?
C45 C44 1.391(3) . ?
C45 C48 1.499(3) . ?
C40 C41 1.400(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(3) . ?
C26 C31 1.492(3) . ?
C26 C27 1.382(3) . ?
C41 C42 1.393(3) . ?
C41 C46 1.506(3) . ?
C6 C16 1.490(3) . ?
C6 C1 1.405(3) . ?
C6 C5 1.404(3) . ?
C16 C17 1.398(3) . ?
C16 C21 1.395(3) . ?
C31 C36 1.392(3) . ?
C31 C32 1.399(3) . ?
C1 C2 1.419(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.511(3) . ?
C21 C20 1.399(3) . ?
C21 C24 1.504(3) . ?
C44 H44 0.9500 . ?
C44 C43 1.376(3) . ?
C7 C2 1.496(3) . ?
C7 C12 1.404(3) . ?
C7 C8 1.398(3) . ?
C7 Li1 2.714(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C36 C35 1.392(3) . ?
C36 C39 1.502(3) . ?
C2 C3 1.376(3) . ?
C28 H28 0.9500 . ?
C43 C42 1.387(3) . ?
C43 C47 1.512(3) . ?
C12 C11 1.393(3) . ?
C12 C15 1.503(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(3) . ?
C8 C9 1.395(3) . ?
C8 C13 1.511(3) . ?
C8 Li1 2.663(5) . ?
C42 H42 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C19 C18 1.380(3) . ?
C19 C20 1.378(3) . ?
C19 C23 1.511(3) . ?
C34 C35 1.378(3) . ?
C34 C33 1.381(3) . ?
C34 C38 1.515(3) . ?
C3 H3 0.9500 . ?
C32 C33 1.381(3) . ?
C32 C37 1.507(3) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C35 H35 0.9500 . ?
C33 H33 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.389(3) . ?
C10 C9 1.379(3) . ?
C10 C14 1.517(3) . ?
C9 H9 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N3 N2 N1 105.59(14) . . ?
N2 N3 C25 119.49(14) . . ?
N2 N3 Li1 94.63(16) . . ?
C25 N3 Li1 145.85(17) . . ?
N2 N1 C1 122.32(15) . . ?
N2 N1 Li1 97.00(16) . . ?
C1 N1 Li1 140.04(18) . . ?
C25 C30 C40 123.43(15) . . ?
C29 C30 C25 117.94(16) . . ?
C29 C30 C40 118.56(16) . . ?
N3 C25 C26 112.70(15) . . ?
C30 C25 N3 126.92(16) . . ?
C30 C25 C26 120.08(16) . . ?
C40 C45 C48 120.65(17) . . ?
C44 C45 C40 119.47(18) . . ?
C44 C45 C48 119.87(18) . . ?
C45 C40 C30 119.68(16) . . ?
C45 C40 C41 119.62(17) . . ?
C41 C40 C30 120.53(17) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 C30 121.91(17) . . ?
C28 C29 H29 119.0 . . ?
C25 C26 C31 117.10(16) . . ?
C27 C26 C25 119.85(17) . . ?
C27 C26 C31 122.98(16) . . ?
C40 C41 C46 121.51(18) . . ?
C42 C41 C40 118.73(19) . . ?
C42 C41 C46 119.74(19) . . ?
C1 C6 C16 123.98(16) . . ?
C5 C6 C16 118.14(17) . . ?
C5 C6 C1 117.85(18) . . ?
C17 C16 C6 119.52(17) . . ?
C21 C16 C6 120.67(17) . . ?
C21 C16 C17 119.68(18) . . ?
C36 C31 C26 121.38(17) . . ?
C36 C31 C32 119.42(18) . . ?
C32 C31 C26 118.98(17) . . ?
N1 C1 C6 128.96(17) . . ?
N1 C1 C2 111.50(16) . . ?
C6 C1 C2 119.37(17) . . ?
C16 C17 C22 120.58(18) . . ?
C18 C17 C16 119.27(19) . . ?
C18 C17 C22 120.13(18) . . ?
C16 C21 C20 119.00(19) . . ?
C16 C21 C24 121.27(19) . . ?
C20 C21 C24 119.72(19) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 C45 122.0(2) . . ?
C43 C44 H44 119.0 . . ?
C2 C7 Li1 106.10(15) . . ?
C12 C7 C2 118.87(19) . . ?
C12 C7 Li1 84.03(17) . . ?
C8 C7 C2 121.18(19) . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 Li1 72.91(15) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5 118.8 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.21(17) . . ?
C28 C27 H27 119.9 . . ?
C31 C36 C35 118.78(19) . . ?
C31 C36 C39 120.23(18) . . ?
C35 C36 C39 120.98(19) . . ?
C1 C2 C7 115.31(16) . . ?
C3 C2 C1 120.40(19) . . ?
C3 C2 C7 124.28(18) . . ?
C29 C28 C27 119.75(18) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C44 C43 C42 117.77(19) . . ?
C44 C43 C47 121.1(2) . . ?
C42 C43 C47 121.2(2) . . ?
C7 C12 C15 120.9(2) . . ?
C11 C12 C7 119.2(2) . . ?
C11 C12 C15 119.9(2) . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.44(19) . . ?
C3 C4 H4 120.3 . . ?
C7 C8 C13 120.3(2) . . ?
C7 C8 Li1 76.98(16) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 C13 120.1(2) . . ?
C9 C8 Li1 81.00(16) . . ?
C13 C8 Li1 109.4(2) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.4(2) . . ?
C43 C42 H42 118.8 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C18 C19 C23 121.2(2) . . ?
C20 C19 C18 118.17(19) . . ?
C20 C19 C23 120.7(2) . . ?
C35 C34 C33 117.3(2) . . ?
C35 C34 C38 121.9(2) . . ?
C33 C34 C38 120.7(2) . . ?
C2 C3 C4 120.62(19) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C31 C32 C37 120.18(19) . . ?
C33 C32 C31 119.59(19) . . ?
C33 C32 C37 120.2(2) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.96(19) . . ?
C19 C18 H18 119.0 . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.9(2) . . ?
C19 C20 H20 119.1 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C36 C35 H35 118.7 . . ?
C34 C35 C36 122.7(2) . . ?
C34 C35 H35 118.7 . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.1(2) . . ?
C32 C33 H33 118.9 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.9(2) . . ?
C10 C11 H11 119.1 . . ?
C11 C10 C14 120.6(2) . . ?
C9 C10 C11 118.2(2) . . ?
C9 C10 C14 121.2(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 Li1 C7 122.1(2) . . ?
N3 Li1 C8 148.1(2) . . ?
N1 Li1 N3 62.64(13) . . ?
N1 Li1 C7 64.29(15) . . ?
N1 Li1 C8 85.52(17) . . ?
C8 Li1 C7 30.11(8) . . ?

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
N2 N3 C25 C30 44.3(3) . . . . ?
N2 N3 C25 C26 -142.05(17) . . . . ?
N2 N1 C1 C6 30.8(3) . . . . ?
N2 N1 C1 C2 -153.98(17) . . . . ?
N3 N2 N1 C1 176.07(17) . . . . ?
N3 N2 N1 Li1 3.5(2) . . . . ?
N3 C25 C26 C31 -2.6(2) . . . . ?
N3 C25 C26 C27 -179.86(17) . . . . ?
N1 N2 N3 C25 175.08(16) . . . . ?
N1 N2 N3 Li1 -3.4(2) . . . . ?
N1 C1 C2 C7 4.3(2) . . . . ?
N1 C1 C2 C3 -176.33(18) . . . . ?
C30 C25 C26 C31 171.51(16) . . . . ?
C30 C25 C26 C27 -5.7(3) . . . . ?
C30 C40 C41 C42 175.74(17) . . . . ?
C30 C40 C41 C46 -3.1(3) . . . . ?
C30 C29 C28 C27 -2.7(3) . . . . ?
C25 C30 C40 C45 -117.5(2) . . . . ?
C25 C30 C40 C41 67.3(2) . . . . ?
C25 C30 C29 C28 -0.3(3) . . . . ?
C25 C26 C31 C36 89.8(2) . . . . ?
C25 C26 C31 C32 -84.7(2) . . . . ?
C25 C26 C27 C28 2.7(3) . . . . ?
C45 C40 C41 C42 0.5(3) . . . . ?
C45 C40 C41 C46 -178.33(18) . . . . ?
C45 C44 C43 C42 0.2(3) . . . . ?
C45 C44 C43 C47 -178.8(2) . . . . ?
C40 C30 C25 N3 1.0(3) . . . . ?
C40 C30 C25 C26 -172.26(17) . . . . ?
C40 C30 C29 C28 176.61(18) . . . . ?
C40 C45 C44 C43 -0.5(3) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C29 C30 C25 N3 177.68(17) . . . . ?
C29 C30 C25 C26 4.5(3) . . . . ?
C29 C30 C40 C45 65.8(2) . . . . ?
C29 C30 C40 C41 -109.4(2) . . . . ?
C26 C31 C36 C35 -172.81(18) . . . . ?
C26 C31 C36 C39 6.2(3) . . . . ?
C26 C31 C32 C33 172.26(19) . . . . ?
C26 C31 C32 C37 -5.6(3) . . . . ?
C26 C27 C28 C29 1.5(3) . . . . ?
C6 C16 C17 C18 -174.14(18) . . . . ?
C6 C16 C17 C22 7.1(3) . . . . ?
C6 C16 C21 C20 175.21(18) . . . . ?
C6 C16 C21 C24 -3.9(3) . . . . ?
C6 C1 C2 C7 -179.92(18) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
C6 C5 C4 C3 -0.3(3) . . . . ?
C16 C6 C1 N1 -2.2(3) . . . . ?
C16 C6 C1 C2 -177.11(17) . . . . ?
C16 C6 C5 C4 177.62(19) . . . . ?
C16 C17 C18 C19 -1.5(3) . . . . ?
C16 C21 C20 C19 -0.8(3) . . . . ?
C31 C26 C27 C28 -174.36(19) . . . . ?
C31 C36 C35 C34 0.3(3) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C1 C6 C16 C17 -109.9(2) . . . . ?
C1 C6 C16 C21 74.3(3) . . . . ?
C1 C6 C5 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C17 C16 C21 C20 -0.6(3) . . . . ?
C17 C16 C21 C24 -179.7(2) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C21 C16 C17 C22 -177.03(18) . . . . ?
C44 C45 C40 C30 -175.10(17) . . . . ?
C44 C45 C40 C41 0.2(3) . . . . ?
C44 C43 C42 C41 0.5(3) . . . . ?
C7 C2 C3 C4 178.9(2) . . . . ?
C7 C12 C11 C10 -1.0(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C5 C6 C16 C17 71.9(2) . . . . ?
C5 C6 C16 C21 -103.9(2) . . . . ?
C5 C6 C1 N1 175.99(19) . . . . ?
C5 C6 C1 C2 1.1(3) . . . . ?
C5 C4 C3 C2 0.8(3) . . . . ?
C27 C26 C31 C36 -93.1(2) . . . . ?
C27 C26 C31 C32 92.4(2) . . . . ?
C36 C31 C32 C33 -2.4(3) . . . . ?
C36 C31 C32 C37 179.8(2) . . . . ?
C2 C7 C12 C11 -170.15(19) . . . . ?
C2 C7 C12 C15 6.9(3) . . . . ?
C2 C7 C8 C9 170.40(19) . . . . ?
C2 C7 C8 C13 -6.3(3) . . . . ?
C2 C7 C8 Li1 98.8(2) . . . . ?
C12 C7 C2 C1 79.8(2) . . . . ?
C12 C7 C2 C3 -99.5(2) . . . . ?
C12 C7 C8 C9 -1.1(3) . . . . ?
C12 C7 C8 C13 -177.7(2) . . . . ?
C12 C7 C8 Li1 -72.7(2) . . . . ?
C12 C11 C10 C9 0.0(4) . . . . ?
C12 C11 C10 C14 -178.7(2) . . . . ?
C8 C7 C2 C1 -91.7(2) . . . . ?
C8 C7 C2 C3 89.0(3) . . . . ?
C8 C7 C12 C11 1.5(3) . . . . ?
C8 C7 C12 C15 178.5(2) . . . . ?
C48 C45 C40 C30 6.2(3) . . . . ?
C48 C45 C40 C41 -178.56(18) . . . . ?
C48 C45 C44 C43 178.2(2) . . . . ?
C32 C31 C36 C35 1.7(3) . . . . ?
C32 C31 C36 C39 -179.3(2) . . . . ?
C18 C19 C20 C21 0.9(3) . . . . ?
C20 C19 C18 C17 0.2(3) . . . . ?
C46 C41 C42 C43 178.0(2) . . . . ?
C35 C34 C33 C32 0.9(4) . . . . ?
C33 C34 C35 C36 -1.6(3) . . . . ?
C22 C17 C18 C19 177.2(2) . . . . ?
C11 C10 C9 C8 0.5(4) . . . . ?
C24 C21 C20 C19 178.4(2) . . . . ?
C15 C12 C11 C10 -178.0(2) . . . . ?
C13 C8 C9 C10 176.7(2) . . . . ?
C39 C36 C35 C34 -178.7(2) . . . . ?
C23 C19 C18 C17 -180.0(2) . . . . ?
C23 C19 C20 C21 -178.9(2) . . . . ?
C38 C34 C35 C36 179.5(2) . . . . ?
C38 C34 C33 C32 179.8(2) . . . . ?
C47 C43 C42 C41 179.6(2) . . . . ?
C37 C32 C33 C34 178.9(3) . . . . ?
C14 C10 C9 C8 179.2(2) . . . . ?
Li1 N3 C25 C30 -138.4(4) . . . . ?
Li1 N3 C25 C26 35.3(4) . . . . ?
Li1 N1 C1 C6 -160.8(3) . . . . ?
Li1 N1 C1 C2 14.5(4) . . . . ?
Li1 C7 C2 C1 -12.3(2) . . . . ?
Li1 C7 C2 C3 168.4(2) . . . . ?
Li1 C7 C12 C11 -65.0(2) . . . . ?
Li1 C7 C12 C15 112.0(2) . . . . ?
Li1 C7 C8 C9 71.6(2) . . . . ?
Li1 C7 C8 C13 -105.1(2) . . . . ?
Li1 C8 C9 C10 69.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_data5
_database_code_depnum_ccdc_archive 'CCDC 1838342'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_data5               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: A number of reflections were found to be effected by the beamstop, these were omitted from the final refinement.
;
# Added during the CSD deposition process: Thursday 19 April 2018 10:46 AM
# end Validation Reply Form

_audit_creation_date             2018-01-12
_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            '[Cs(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 Cs N3'
_chemical_formula_sum            'C48 H50 Cs N3'
_chemical_formula_weight         801.82
_chemical_absolute_configuration unk
_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 0.0033 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'
Cs Cs -0.3680 2.1192 '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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0720(4)
_cell_length_b                   15.5491(5)
_cell_length_c                   12.1161(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.4860(10)
_cell_angle_gamma                90
_cell_volume                     2057.38(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.880
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1084 before and 0.0691 after correction. The Ratio of minimum to maximum transmission is 0.9121. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15794
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         3.410
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                7316
_reflns_number_total             7596
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.050(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7596
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.045
_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)+(0.0130P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0662
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.950(13)
 0.050(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C16, C17, C18, C19, C23, C20, C21, C24, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C42(H42), C44(H44), C5(H5), C27(H27), C11(H11), C9(H9), C4(H4),
 C20(H20), C35(H35), C28(H28), C3(H3), C33(H33), C29(H29)
4.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C37(H37A,H37B,H37C), C15(H15A,H15B,H15C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C48(H48A,H48B,H48C), C24(H24A,H24B,H24C), C46(H46A,
 H46B,H46C), C38(H38A,H38B,H38C), C22(H22A,H22B,H22C), C39(H39A,H39B,H39C),
 C47(H47A,H47B,H47C)
;
_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
Cs1 Cs 0.20203(2) 1.00388(2) 0.09801(2) 0.03279(9) Uani 1 1 d . . . . .
C18 C 0.5234(4) 0.8162(4) 0.5589(4) 0.0386(12) Uani 1 1 d . U . . .
H18 H 0.5389 0.8642 0.6077 0.046 Uiso 1 1 calc R . . . .
C16 C 0.5128(4) 0.7531(3) 0.3754(3) 0.0217(9) Uani 1 1 d . U . . .
C23 C 0.4724(6) 0.7312(5) 0.7212(5) 0.069(2) Uani 1 1 d . U . . .
H23A H 0.5336 0.6909 0.7592 0.104 Uiso 1 1 calc GR . . . .
H23B H 0.3902 0.7099 0.7261 0.104 Uiso 1 1 calc GR . . . .
H23C H 0.4843 0.7877 0.7572 0.104 Uiso 1 1 calc GR . . . .
C42 C 0.0819(4) 0.5938(3) 0.0856(3) 0.0262(9) Uani 1 1 d . . . . .
H42 H 0.0644 0.5942 0.0061 0.031 Uiso 1 1 calc R . . . .
C44 C 0.1528(3) 0.5202(2) 0.2561(3) 0.0282(9) Uani 1 1 d . . . . .
H44 H 0.1845 0.4697 0.2945 0.034 Uiso 1 1 calc R . . . .
C40 C 0.0892(3) 0.6684(2) 0.2606(3) 0.0192(8) Uani 1 1 d . . . . .
C36 C 0.1871(3) 1.0212(2) 0.3973(3) 0.0215(9) Uani 1 1 d . . . . .
C17 C 0.5379(4) 0.8246(3) 0.4462(4) 0.0286(10) Uani 1 1 d . U . . .
C25 C 0.0966(4) 0.8289(3) 0.3195(3) 0.0186(9) Uani 1 1 d . . . . .
C37 C -0.1420(3) 1.0067(4) 0.2411(3) 0.0331(8) Uani 1 1 d . . . . .
H37A H -0.1365 0.9476 0.2140 0.050 Uiso 1 1 calc GR . . . .
H37B H -0.1788 1.0436 0.1791 0.050 Uiso 1 1 calc GR . . . .
H37C H -0.1930 1.0076 0.3000 0.050 Uiso 1 1 calc GR . . . .
C43 C 0.1258(4) 0.5188(3) 0.1403(3) 0.0314(10) Uani 1 1 d . . . . .
N2 N 0.2769(3) 0.80850(18) 0.2492(2) 0.0169(6) Uani 1 1 d . . . . .
C5 C 0.6438(3) 0.7278(3) 0.2333(3) 0.0262(9) Uani 1 1 d . . . . .
H5 H 0.6970 0.6985 0.2906 0.031 Uiso 1 1 calc R . . . .
C15 C 0.2791(4) 0.7330(3) -0.0598(4) 0.0323(10) Uani 1 1 d . . . . .
H15A H 0.3472 0.6968 -0.0743 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.2039 0.7156 -0.1093 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.2681 0.7262 0.0184 0.048 Uiso 1 1 calc GR . . . .
C27 C -0.0474(4) 0.8757(3) 0.4381(3) 0.0262(9) Uani 1 1 d . . . . .
H27 H -0.0822 0.9208 0.4756 0.031 Uiso 1 1 calc R . . . .
C41 C 0.0629(3) 0.6684(2) 0.1438(3) 0.0211(8) Uani 1 1 d . . . . .
C11 C 0.2305(4) 0.8731(3) -0.1622(3) 0.0300(9) Uani 1 1 d . . . . .
H11 H 0.1594 0.8465 -0.2025 0.036 Uiso 1 1 calc R . . . .
C31 C 0.0716(3) 0.9870(2) 0.3527(3) 0.0186(9) Uani 1 1 d . . . . .
C13 C 0.5469(4) 0.9960(4) 0.0213(4) 0.0444(11) Uani 1 1 d . . . . .
H13A H 0.5407 1.0578 0.0056 0.067 Uiso 1 1 calc GR . . . .
H13B H 0.6223 0.9735 -0.0006 0.067 Uiso 1 1 calc GR . . . .
H13C H 0.5487 0.9862 0.1014 0.067 Uiso 1 1 calc GR . . . .
C30 C 0.0544(3) 0.7432(2) 0.3271(3) 0.0179(7) Uani 1 1 d . . . . .
C9 C 0.3589(3) 0.9945(4) -0.1271(3) 0.0304(9) Uani 1 1 d . . . . .
H9 H 0.3777 1.0523 -0.1434 0.036 Uiso 1 1 calc R . . . .
C8 C 0.4371(3) 0.9502(2) -0.0449(3) 0.0257(9) Uani 1 1 d . . . . .
C4 C 0.6787(4) 0.7368(3) 0.1293(4) 0.0298(9) Uani 1 1 d . . . . .
H4 H 0.7533 0.7126 0.1147 0.036 Uiso 1 1 calc R . . . .
C14 C 0.1695(4) 1.0095(5) -0.2715(3) 0.0469(11) Uani 1 1 d . . . . .
H14A H 0.1139 0.9708 -0.3194 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.2180 1.0424 -0.3175 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.1218 1.0491 -0.2328 0.070 Uiso 1 1 calc GR . . . .
C32 C -0.0151(3) 1.0392(2) 0.2877(3) 0.0219(8) Uani 1 1 d . . . . .
C48 C 0.1666(4) 0.5906(3) 0.4438(3) 0.0303(9) Uani 1 1 d . . . . .
H48A H 0.0916 0.5831 0.4758 0.045 Uiso 1 1 calc GR . . . .
H48B H 0.2066 0.6446 0.4710 0.045 Uiso 1 1 calc GR . . . .
H48C H 0.2222 0.5424 0.4664 0.045 Uiso 1 1 calc GR . . . .
C45 C 0.1350(3) 0.5932(2) 0.3177(3) 0.0226(8) Uani 1 1 d . . . . .
C20 C 0.4652(4) 0.6702(4) 0.5293(4) 0.0355(12) Uani 1 1 d . U . . .
H20 H 0.4406 0.6172 0.5577 0.043 Uiso 1 1 calc R . . . .
C24 C 0.4524(4) 0.5988(3) 0.3408(4) 0.0309(9) Uani 1 1 d . U . . .
H24A H 0.4197 0.5518 0.3810 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.5285 0.5801 0.3167 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.3924 0.6146 0.2751 0.046 Uiso 1 1 calc GR . . . .
N3 N 0.1809(3) 0.85719(19) 0.2538(3) 0.0189(6) Uani 1 1 d . . . . .
C35 C 0.2134(4) 1.1064(3) 0.3730(3) 0.0275(9) Uani 1 1 d . . . . .
H35 H 0.2910 1.1296 0.4040 0.033 Uiso 1 1 calc R . . . .
C26 C 0.0414(3) 0.8951(2) 0.3729(3) 0.0192(8) Uani 1 1 d . . . . .
C10 C 0.2547(4) 0.9570(3) -0.1857(3) 0.0313(10) Uani 1 1 d . . . . .
C34 C 0.1300(4) 1.1584(3) 0.3051(4) 0.0269(10) Uani 1 1 d . . . . .
C28 C -0.0856(4) 0.7924(3) 0.4493(3) 0.0278(9) Uani 1 1 d . . . . .
H28 H -0.1451 0.7796 0.4951 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6023(3) 0.7819(3) 0.0467(3) 0.0262(8) Uani 1 1 d . . . . .
H3 H 0.6256 0.7898 -0.0246 0.031 Uiso 1 1 calc R . . . .
C33 C 0.0159(4) 1.1233(2) 0.2646(3) 0.0257(8) Uani 1 1 d . . . . .
H33 H -0.0432 1.1580 0.2193 0.031 Uiso 1 1 calc R . . . .
C19 C 0.4867(4) 0.7389(4) 0.6001(4) 0.0380(12) Uani 1 1 d . U . . .
C12 C 0.3064(3) 0.8252(3) -0.0814(3) 0.0237(9) Uani 1 1 d . . . . .
C1 C 0.4537(3) 0.8032(2) 0.1716(3) 0.0185(7) Uani 1 1 d . . . . .
C7 C 0.4112(3) 0.8648(2) -0.0216(3) 0.0208(8) Uani 1 1 d . . . . .
C46 C 0.0120(4) 0.7466(3) 0.0777(3) 0.0260(8) Uani 1 1 d . . . . .
H46A H 0.0794 0.7851 0.0674 0.039 Uiso 1 1 calc GR . . . .
H46B H -0.0445 0.7769 0.1184 0.039 Uiso 1 1 calc GR . . . .
H46C H -0.0317 0.7285 0.0044 0.039 Uiso 1 1 calc GR . . . .
C21 C 0.4780(4) 0.6751(3) 0.4166(4) 0.0249(9) Uani 1 1 d . U . . .
C6 C 0.5338(4) 0.7601(2) 0.2569(3) 0.0193(8) Uani 1 1 d . . . . .
C2 C 0.4917(3) 0.8156(2) 0.0675(3) 0.0200(8) Uani 1 1 d . . . . .
C38 C 0.1613(5) 1.2484(3) 0.2750(4) 0.0413(11) Uani 1 1 d . . . . .
H38A H 0.1783 1.2494 0.1982 0.062 Uiso 1 1 calc GR . . . .
H38B H 0.2338 1.2680 0.3264 0.062 Uiso 1 1 calc GR . . . .
H38C H 0.0922 1.2866 0.2808 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.5808(4) 0.9074(3) 0.4021(4) 0.0427(12) Uani 1 1 d . U . . .
H22A H 0.6539 0.8966 0.3683 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.6007 0.9486 0.4637 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.5159 0.9312 0.3455 0.064 Uiso 1 1 calc GR . . . .
N1 N 0.3438(3) 0.84415(19) 0.1816(2) 0.0184(6) Uani 1 1 d . . . . .
C39 C 0.2818(4) 0.9674(3) 0.4690(3) 0.0326(9) Uani 1 1 d . . . . .
H39A H 0.2424 0.9325 0.5203 0.049 Uiso 1 1 calc GR . . . .
H39B H 0.3432 1.0049 0.5122 0.049 Uiso 1 1 calc GR . . . .
H39C H 0.3217 0.9295 0.4212 0.049 Uiso 1 1 calc GR . . . .
C29 C -0.0359(3) 0.7275(2) 0.3927(3) 0.0238(8) Uani 1 1 d . . . . .
H29 H -0.0641 0.6703 0.3986 0.029 Uiso 1 1 calc R . . . .
C47 C 0.1387(6) 0.4369(3) 0.0756(5) 0.0487(13) Uani 1 1 d . . . . .
H47A H 0.0780 0.3948 0.0916 0.073 Uiso 1 1 calc GR . . . .
H47B H 0.2212 0.4134 0.0980 0.073 Uiso 1 1 calc GR . . . .
H47C H 0.1251 0.4496 -0.0048 0.073 Uiso 1 1 calc GR . . . .


_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
Cs1 C36 3.667(3) . ?
Cs1 C31 3.625(3) . ?
Cs1 C9 3.470(3) . ?
Cs1 C8 3.458(4) . ?
Cs1 C32 3.632(4) . ?
Cs1 N3 2.994(3) . ?
Cs1 C35 3.677(4) . ?
Cs1 C10 3.654(4) . ?
Cs1 C34 3.656(4) . ?
Cs1 C33 3.625(4) . ?
Cs1 C7 3.640(4) . ?
Cs1 N1 3.022(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.408(7) . ?
C18 C19 1.386(8) . ?
C16 C17 1.404(6) . ?
C16 C21 1.391(6) . ?
C16 C6 1.495(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C19 1.507(7) . ?
C42 Cs1 3.806(4) 2_545 ?
C42 H42 0.9500 . ?
C42 C43 1.390(6) . ?
C42 C41 1.391(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.385(6) . ?
C44 C45 1.391(5) . ?
C40 C41 1.397(5) . ?
C40 C30 1.501(5) . ?
C40 C45 1.410(5) . ?
C36 C31 1.409(5) . ?
C36 C35 1.399(5) . ?
C36 C39 1.501(5) . ?
C17 C22 1.501(7) . ?
C25 C30 1.420(5) . ?
C25 N3 1.394(5) . ?
C25 C26 1.408(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C32 1.513(5) . ?
C43 C47 1.514(6) . ?
N2 N3 1.314(4) . ?
N2 N1 1.314(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.385(6) . ?
C5 C6 1.389(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.497(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(5) . ?
C27 C28 1.376(6) . ?
C41 C46 1.513(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.372(6) . ?
C11 C12 1.396(6) . ?
C31 C32 1.396(5) . ?
C31 C26 1.498(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C8 1.519(6) . ?
C30 C29 1.397(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.390(6) . ?
C9 C10 1.381(6) . ?
C8 C7 1.397(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C10 1.520(6) . ?
C32 C33 1.392(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C45 1.510(5) . ?
C20 H20 0.9500 . ?
C20 C19 1.366(7) . ?
C20 C21 1.398(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C21 1.498(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.390(6) . ?
C34 C33 1.390(6) . ?
C34 C38 1.500(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.392(5) . ?
C33 H33 0.9500 . ?
C12 C7 1.404(5) . ?
C1 C6 1.416(5) . ?
C1 C2 1.407(5) . ?
C1 N1 1.396(4) . ?
C7 C2 1.493(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C29 H29 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C36 Cs1 C35 21.96(8) . . ?
C31 Cs1 C36 22.26(8) . . ?
C31 Cs1 C32 22.19(8) . . ?
C31 Cs1 C35 38.66(8) . . ?
C31 Cs1 C10 159.07(9) . . ?
C31 Cs1 C34 45.65(9) . . ?
C31 Cs1 C7 131.67(8) . . ?
C9 Cs1 C36 152.92(8) . . ?
C9 Cs1 C31 170.84(9) . . ?
C9 Cs1 C32 166.74(9) . . ?
C9 Cs1 C35 141.60(10) . . ?
C9 Cs1 C10 22.15(10) . . ?
C9 Cs1 C34 139.56(12) . . ?
C9 Cs1 C33 149.69(11) . . ?
C9 Cs1 C7 39.49(10) . . ?
C8 Cs1 C36 132.31(9) . . ?
C8 Cs1 C31 147.90(8) . . ?
C8 Cs1 C9 23.15(9) . . ?
C8 Cs1 C32 170.08(8) . . ?
C8 Cs1 C35 129.97(9) . . ?
C8 Cs1 C10 39.70(9) . . ?
C8 Cs1 C34 140.33(9) . . ?
C8 Cs1 C33 161.17(9) . . ?
C8 Cs1 C7 22.52(8) . . ?
C32 Cs1 C36 38.79(8) . . ?
C32 Cs1 C35 44.61(8) . . ?
C32 Cs1 C10 148.29(9) . . ?
C32 Cs1 C34 39.11(9) . . ?
C32 Cs1 C7 150.81(8) . . ?
N3 Cs1 C36 53.96(8) . . ?
N3 Cs1 C31 47.54(8) . . ?
N3 Cs1 C9 124.39(11) . . ?
N3 Cs1 C8 105.97(8) . . ?
N3 Cs1 C32 65.64(8) . . ?
N3 Cs1 C35 75.75(8) . . ?
N3 Cs1 C10 118.83(9) . . ?
N3 Cs1 C34 91.12(9) . . ?
N3 Cs1 C33 85.91(8) . . ?
N3 Cs1 C7 85.37(8) . . ?
N3 Cs1 N1 41.67(8) . . ?
C10 Cs1 C36 170.14(8) . . ?
C10 Cs1 C35 162.19(9) . . ?
C10 Cs1 C34 149.72(10) . . ?
C34 Cs1 C36 38.98(9) . . ?
C34 Cs1 C35 21.84(9) . . ?
C33 Cs1 C36 44.73(8) . . ?
C33 Cs1 C31 38.78(8) . . ?
C33 Cs1 C32 22.12(8) . . ?
C33 Cs1 C35 37.91(9) . . ?
C33 Cs1 C10 145.04(9) . . ?
C33 Cs1 C34 22.01(9) . . ?
C33 Cs1 C7 169.60(8) . . ?
C7 Cs1 C36 124.94(8) . . ?
C7 Cs1 C35 133.60(9) . . ?
C7 Cs1 C10 45.25(9) . . ?
C7 Cs1 C34 152.74(9) . . ?
N1 Cs1 C36 80.47(8) . . ?
N1 Cs1 C31 85.02(8) . . ?
N1 Cs1 C9 85.95(10) . . ?
N1 Cs1 C8 64.98(8) . . ?
N1 Cs1 C32 105.89(8) . . ?
N1 Cs1 C35 96.57(8) . . ?
N1 Cs1 C10 89.81(9) . . ?
N1 Cs1 C34 118.04(9) . . ?
N1 Cs1 C33 123.10(8) . . ?
N1 Cs1 C7 46.82(8) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C19 C18 C17 121.1(4) . . ?
C17 C16 C6 118.9(4) . . ?
C21 C16 C17 120.7(4) . . ?
C21 C16 C6 120.3(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
Cs1 C42 H42 53.1 2_545 . ?
C43 C42 Cs1 99.2(2) . 2_545 ?
C43 C42 H42 119.1 . . ?
C43 C42 C41 121.9(4) . . ?
C41 C42 Cs1 115.0(3) . 2_545 ?
C41 C42 H42 119.1 . . ?
C43 C44 H44 119.0 . . ?
C43 C44 C45 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
C41 C40 C30 121.0(3) . . ?
C41 C40 C45 119.7(3) . . ?
C45 C40 C30 118.9(3) . . ?
C31 C36 Cs1 77.19(19) . . ?
C31 C36 C39 121.0(3) . . ?
C35 C36 Cs1 79.4(2) . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 C39 120.0(3) . . ?
C39 C36 Cs1 113.0(2) . . ?
C18 C17 C22 121.3(4) . . ?
C16 C17 C18 118.5(5) . . ?
C16 C17 C22 120.3(4) . . ?
N3 C25 C30 126.2(4) . . ?
N3 C25 C26 114.5(3) . . ?
C26 C25 C30 118.9(3) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
C42 C43 C47 120.9(4) . . ?
C44 C43 C42 118.0(4) . . ?
C44 C43 C47 121.0(4) . . ?
N3 N2 N1 109.1(3) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.5(4) . . ?
C6 C5 H5 118.8 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 121.1(4) . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 C46 118.4(3) . . ?
C40 C41 C46 122.2(3) . . ?
Cs1 C11 H11 118.8 . . ?
C10 C11 Cs1 73.1(2) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.5(4) . . ?
C12 C11 Cs1 80.0(2) . . ?
C12 C11 H11 118.7 . . ?
C36 C31 Cs1 80.54(19) . . ?
C36 C31 C26 120.7(3) . . ?
C32 C31 Cs1 79.2(2) . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 C26 119.7(3) . . ?
C26 C31 Cs1 109.9(2) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
C25 C30 C40 125.2(3) . . ?
C29 C30 C40 116.2(3) . . ?
C29 C30 C25 118.3(3) . . ?
Cs1 C9 H9 106.2 . . ?
C8 C9 Cs1 77.9(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 Cs1 86.4(2) . . ?
C10 C9 H9 119.1 . . ?
C10 C9 C8 121.9(5) . . ?
C13 C8 Cs1 103.0(3) . . ?
C9 C8 Cs1 78.9(2) . . ?
C9 C8 C13 119.7(4) . . ?
C9 C8 C7 119.4(4) . . ?
C7 C8 Cs1 86.1(2) . . ?
C7 C8 C13 120.8(4) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
C37 C32 Cs1 112.6(2) . . ?
C31 C32 Cs1 78.7(2) . . ?
C31 C32 C37 121.7(4) . . ?
C33 C32 Cs1 78.7(2) . . ?
C33 C32 C37 118.9(4) . . ?
C33 C32 C31 119.3(3) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
C44 C45 C40 119.0(3) . . ?
C44 C45 C48 119.4(3) . . ?
C40 C45 C48 121.6(3) . . ?
C19 C20 H20 118.8 . . ?
C19 C20 C21 122.3(5) . . ?
C21 C20 H20 118.8 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
C25 N3 Cs1 136.8(2) . . ?
N2 N3 Cs1 105.3(2) . . ?
N2 N3 C25 117.7(3) . . ?
Cs1 C35 H35 114.6 . . ?
C36 C35 Cs1 78.6(2) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 Cs1 78.2(2) . . ?
C34 C35 C36 122.4(4) . . ?
C34 C35 H35 118.8 . . ?
C25 C26 C31 119.8(3) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 C31 119.8(3) . . ?
C11 C10 Cs1 85.8(2) . . ?
C11 C10 C9 118.1(4) . . ?
C11 C10 C14 122.2(4) . . ?
C9 C10 Cs1 71.4(2) . . ?
C9 C10 C14 119.7(5) . . ?
C14 C10 Cs1 111.0(3) . . ?
C35 C34 Cs1 79.9(2) . . ?
C35 C34 C33 117.2(4) . . ?
C35 C34 C38 121.9(4) . . ?
C33 C34 Cs1 77.7(2) . . ?
C33 C34 C38 120.9(4) . . ?
C38 C34 Cs1 111.1(3) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
Cs1 C33 H33 111.7 . . ?
C32 C33 Cs1 79.2(2) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 Cs1 80.3(2) . . ?
C34 C33 C32 122.5(4) . . ?
C34 C33 H33 118.7 . . ?
C18 C19 C23 120.2(5) . . ?
C20 C19 C18 118.9(5) . . ?
C20 C19 C23 120.9(6) . . ?
C15 C12 Cs1 120.5(3) . . ?
C11 C12 Cs1 78.9(2) . . ?
C11 C12 C15 121.2(4) . . ?
C11 C12 C7 118.6(4) . . ?
C7 C12 Cs1 71.9(2) . . ?
C7 C12 C15 120.3(4) . . ?
C2 C1 C6 118.4(3) . . ?
N1 C1 C6 127.1(3) . . ?
N1 C1 C2 114.2(3) . . ?
C8 C7 Cs1 71.4(2) . . ?
C8 C7 C12 119.5(4) . . ?
C8 C7 C2 121.0(3) . . ?
C12 C7 Cs1 86.6(2) . . ?
C12 C7 C2 119.5(3) . . ?
C2 C7 Cs1 111.1(2) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C16 C21 C20 118.5(4) . . ?
C16 C21 C24 120.4(4) . . ?
C20 C21 C24 121.1(4) . . ?
C5 C6 C16 116.8(3) . . ?
C5 C6 C1 119.0(4) . . ?
C1 C6 C16 123.9(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C7 120.0(3) . . ?
C1 C2 C7 119.1(3) . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 N1 Cs1 103.91(19) . . ?
N2 N1 C1 116.8(3) . . ?
C1 N1 Cs1 139.2(2) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C30 C29 H29 118.8 . . ?
C28 C29 C30 122.3(3) . . ?
C28 C29 H29 118.8 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
Cs1 C42 C43 C44 -128.4(3) 2_545 . . . ?
Cs1 C42 C43 C47 49.0(4) 2_545 . . . ?
Cs1 C42 C41 C40 120.4(3) 2_545 . . . ?
Cs1 C42 C41 C46 -58.6(4) 2_545 . . . ?
Cs1 C36 C31 C32 -71.7(3) . . . . ?
Cs1 C36 C31 C26 107.6(3) . . . . ?
Cs1 C36 C35 C34 68.0(4) . . . . ?
Cs1 C11 C10 C9 66.3(3) . . . . ?
Cs1 C11 C10 C14 -112.3(4) . . . . ?
Cs1 C11 C12 C15 119.1(4) . . . . ?
Cs1 C11 C12 C7 -62.1(3) . . . . ?
Cs1 C31 C32 C37 109.7(3) . . . . ?
Cs1 C31 C32 C33 -69.9(3) . . . . ?
Cs1 C31 C26 C25 19.2(4) . . . . ?
Cs1 C31 C26 C27 -156.4(3) . . . . ?
Cs1 C9 C8 C13 -98.8(4) . . . . ?
Cs1 C9 C8 C7 79.0(3) . . . . ?
Cs1 C9 C10 C11 -74.6(4) . . . . ?
Cs1 C9 C10 C14 104.1(3) . . . . ?
Cs1 C8 C7 C12 74.8(3) . . . . ?
Cs1 C8 C7 C2 -103.9(3) . . . . ?
Cs1 C32 C33 C34 -71.0(4) . . . . ?
Cs1 C35 C34 C33 70.5(4) . . . . ?
Cs1 C35 C34 C38 -108.7(4) . . . . ?
Cs1 C34 C33 C32 70.5(4) . . . . ?
Cs1 C12 C7 C8 -66.4(3) . . . . ?
Cs1 C12 C7 C2 112.4(3) . . . . ?
Cs1 C7 C2 C3 -158.6(3) . . . . ?
Cs1 C7 C2 C1 22.1(4) . . . . ?
C40 C30 C29 C28 -173.3(3) . . . . ?
C36 C31 C32 Cs1 72.5(3) . . . . ?
C36 C31 C32 C37 -177.9(3) . . . . ?
C36 C31 C32 C33 2.5(5) . . . . ?
C36 C31 C26 C25 -71.5(4) . . . . ?
C36 C31 C26 C27 113.0(4) . . . . ?
C36 C35 C34 Cs1 -68.2(3) . . . . ?
C36 C35 C34 C33 2.2(6) . . . . ?
C36 C35 C34 C38 -177.0(4) . . . . ?
C17 C18 C19 C23 179.6(5) . . . . ?
C17 C18 C19 C20 0.3(7) . . . . ?
C17 C16 C21 C20 1.8(6) . . . . ?
C17 C16 C21 C24 -179.4(4) . . . . ?
C17 C16 C6 C5 97.5(5) . . . . ?
C17 C16 C6 C1 -77.2(5) . . . . ?
C25 C30 C29 C28 0.5(6) . . . . ?
C37 C32 C33 Cs1 -109.7(3) . . . . ?
C37 C32 C33 C34 179.3(4) . . . . ?
C43 C42 C41 C40 0.4(6) . . . . ?
C43 C42 C41 C46 -178.6(4) . . . . ?
C43 C44 C45 C40 -0.6(5) . . . . ?
C43 C44 C45 C48 -179.8(3) . . . . ?
C5 C4 C3 C2 -1.4(6) . . . . ?
C15 C12 C7 Cs1 -115.3(3) . . . . ?
C15 C12 C7 C8 178.3(4) . . . . ?
C15 C12 C7 C2 -2.9(5) . . . . ?
C27 C28 C29 C30 1.9(6) . . . . ?
C41 C42 C43 C44 -1.2(6) . . . . ?
C41 C42 C43 C47 176.3(4) . . . . ?
C41 C40 C30 C25 -60.4(5) . . . . ?
C41 C40 C30 C29 112.9(4) . . . . ?
C41 C40 C45 C44 -0.2(5) . . . . ?
C41 C40 C45 C48 179.1(3) . . . . ?
C11 C12 C7 Cs1 65.9(3) . . . . ?
C11 C12 C7 C8 -0.5(5) . . . . ?
C11 C12 C7 C2 178.2(3) . . . . ?
C31 C36 C35 Cs1 -68.8(3) . . . . ?
C31 C36 C35 C34 -0.8(6) . . . . ?
C31 C32 C33 Cs1 69.9(3) . . . . ?
C31 C32 C33 C34 -1.1(6) . . . . ?
C13 C8 C7 Cs1 102.9(4) . . . . ?
C13 C8 C7 C12 177.6(4) . . . . ?
C13 C8 C7 C2 -1.1(6) . . . . ?
C30 C40 C41 C42 -171.7(3) . . . . ?
C30 C40 C41 C46 7.2(5) . . . . ?
C30 C40 C45 C44 172.0(3) . . . . ?
C30 C40 C45 C48 -8.8(5) . . . . ?
C30 C25 N3 Cs1 134.3(3) . . . . ?
C30 C25 N3 N2 -41.3(5) . . . . ?
C30 C25 C26 C27 4.2(5) . . . . ?
C30 C25 C26 C31 -171.3(3) . . . . ?
C9 C8 C7 Cs1 -74.9(3) . . . . ?
C9 C8 C7 C12 -0.2(5) . . . . ?
C9 C8 C7 C2 -178.9(3) . . . . ?
C8 C9 C10 Cs1 73.4(3) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C8 C9 C10 C14 177.5(4) . . . . ?
C8 C7 C2 C3 -78.2(5) . . . . ?
C8 C7 C2 C1 102.5(4) . . . . ?
C4 C5 C6 C16 -174.5(4) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C4 C3 C2 C1 -1.4(6) . . . . ?
C4 C3 C2 C7 179.3(4) . . . . ?
C32 C31 C26 C25 107.8(4) . . . . ?
C32 C31 C26 C27 -67.8(5) . . . . ?
C45 C44 C43 C42 1.3(6) . . . . ?
C45 C44 C43 C47 -176.2(4) . . . . ?
C45 C40 C41 C42 0.3(5) . . . . ?
C45 C40 C41 C46 179.2(3) . . . . ?
C45 C40 C30 C25 127.6(4) . . . . ?
C45 C40 C30 C29 -59.1(4) . . . . ?
N3 C25 C30 C40 -3.2(6) . . . . ?
N3 C25 C30 C29 -176.4(4) . . . . ?
N3 C25 C26 C27 178.0(3) . . . . ?
N3 C25 C26 C31 2.4(5) . . . . ?
N3 N2 N1 Cs1 -1.5(3) . . . . ?
N3 N2 N1 C1 176.5(3) . . . . ?
C35 C36 C31 Cs1 70.1(3) . . . . ?
C35 C36 C31 C32 -1.6(5) . . . . ?
C35 C36 C31 C26 177.6(3) . . . . ?
C35 C34 C33 Cs1 -71.8(4) . . . . ?
C35 C34 C33 C32 -1.3(6) . . . . ?
C26 C25 C30 C40 169.7(3) . . . . ?
C26 C25 C30 C29 -3.5(5) . . . . ?
C26 C25 N3 Cs1 -38.9(5) . . . . ?
C26 C25 N3 N2 145.5(3) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C26 C31 C32 Cs1 -106.8(3) . . . . ?
C26 C31 C32 C37 2.9(5) . . . . ?
C26 C31 C32 C33 -176.7(3) . . . . ?
C10 C11 C12 Cs1 62.5(4) . . . . ?
C10 C11 C12 C15 -178.5(4) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C10 C9 C8 Cs1 -78.0(3) . . . . ?
C10 C9 C8 C13 -176.8(4) . . . . ?
C10 C9 C8 C7 1.0(6) . . . . ?
C28 C27 C26 C25 -1.9(6) . . . . ?
C28 C27 C26 C31 173.6(4) . . . . ?
C19 C18 C17 C16 0.8(7) . . . . ?
C19 C18 C17 C22 -178.3(4) . . . . ?
C19 C20 C21 C16 -0.6(7) . . . . ?
C19 C20 C21 C24 -179.4(4) . . . . ?
C12 C11 C10 Cs1 -65.9(4) . . . . ?
C12 C11 C10 C9 0.5(6) . . . . ?
C12 C11 C10 C14 -178.1(4) . . . . ?
C12 C7 C2 C3 103.1(4) . . . . ?
C12 C7 C2 C1 -76.2(4) . . . . ?
C21 C16 C17 C18 -1.9(6) . . . . ?
C21 C16 C17 C22 177.3(4) . . . . ?
C21 C16 C6 C5 -77.7(5) . . . . ?
C21 C16 C6 C1 107.6(5) . . . . ?
C21 C20 C19 C18 -0.4(7) . . . . ?
C21 C20 C19 C23 -179.8(5) . . . . ?
C6 C16 C17 C18 -177.1(4) . . . . ?
C6 C16 C17 C22 2.1(6) . . . . ?
C6 C16 C21 C20 176.9(4) . . . . ?
C6 C16 C21 C24 -4.3(6) . . . . ?
C6 C5 C4 C3 1.9(6) . . . . ?
C6 C1 C2 C3 3.7(5) . . . . ?
C6 C1 C2 C7 -177.0(3) . . . . ?
C6 C1 N1 Cs1 141.2(3) . . . . ?
C6 C1 N1 N2 -35.8(5) . . . . ?
C2 C1 C6 C16 171.4(4) . . . . ?
C2 C1 C6 C5 -3.2(5) . . . . ?
C2 C1 N1 Cs1 -31.6(5) . . . . ?
C2 C1 N1 N2 151.3(3) . . . . ?
C38 C34 C33 Cs1 107.5(4) . . . . ?
C38 C34 C33 C32 177.9(4) . . . . ?
N1 N2 N3 Cs1 1.5(3) . . . . ?
N1 N2 N3 C25 178.4(3) . . . . ?
N1 C1 C6 C16 -1.2(6) . . . . ?
N1 C1 C6 C5 -175.8(4) . . . . ?
N1 C1 C2 C3 177.2(3) . . . . ?
N1 C1 C2 C7 -3.5(5) . . . . ?
C39 C36 C31 Cs1 -109.3(3) . . . . ?
C39 C36 C31 C32 179.0(3) . . . . ?
C39 C36 C31 C26 -1.7(5) . . . . ?
C39 C36 C35 Cs1 110.5(3) . . . . ?
C39 C36 C35 C34 178.5(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'MiTeGen microloop in type NVH immersion oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.950(13)
2 0.050(13)
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_data6
_database_code_depnum_ccdc_archive 'CCDC 1838343'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_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            '[Li2(N3Dmp2)(n-Bu)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H59 Li2 N3'
_chemical_formula_sum            'C52 H59 Li2 N3'
_chemical_formula_weight         739.90
_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 0.0033 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'

_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                   11.4916(4)
_cell_length_b                   30.8596(12)
_cell_length_c                   13.3457(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.931(2)
_cell_angle_gamma                90
_cell_volume                     4420.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1749 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.9175. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            65307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6462
_reflns_number_total             9767
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+2.2383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1466
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C50A)=
 Sof(H50C)=Sof(H50D)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C52)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=Sof(C51)=Sof(H51A)=Sof(H51B)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C51A(H51C,H51D), C50A(H50C,H50D)
3.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C29(H29), C28(H28), C18(H18), C44(H44), C35(H35), C3(H3), C5(H5),
 C33(H33), C11(H11), C20(H20), C9(H9), C42(H42), C4(H4)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C39(H39A,H39B,H39C), C24(H24A,H24B,
 H24C), C37(H37A,H37B,H37C), C15(H15A,H15B,H15C), C13(H13A,H13B,H13C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C38(H38A,H38B,H38C), C23(H23A,H23B,H23C),
 C14(H14A,H14B,H14C), C52(H52A,H52B,H52C), C52A(H52D,H52E,H52F)
;
_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
N2 N 0.37219(13) 0.61757(4) 0.26113(11) 0.0209(3) Uani 1 1 d . . . . .
N1 N 0.32619(12) 0.61159(4) 0.33698(11) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.48536(12) 0.63364(4) 0.30102(11) 0.0218(3) Uani 1 1 d . . . . .
C30 C 0.47548(16) 0.66580(5) 0.12488(14) 0.0239(4) Uani 1 1 d . . . . .
C25 C 0.53838(16) 0.64527(5) 0.22379(14) 0.0224(4) Uani 1 1 d . . . . .
C26 C 0.66835(16) 0.63903(5) 0.25692(14) 0.0240(4) Uani 1 1 d . . . . .
C17 C 0.34776(16) 0.50824(6) 0.23503(15) 0.0263(4) Uani 1 1 d . . . . .
C6 C 0.16962(16) 0.55611(6) 0.23028(14) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.17985(16) 0.63311(6) 0.45627(14) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.21036(15) 0.58991(5) 0.30555(14) 0.0225(4) Uani 1 1 d . . . . .
C16 C 0.24506(16) 0.53340(6) 0.17539(14) 0.0246(4) Uani 1 1 d . . . . .
C27 C 0.73115(17) 0.64951(6) 0.18847(15) 0.0287(4) Uani 1 1 d . . . . .
H27 H 0.8181 0.6443 0.2103 0.034 Uiso 1 1 calc R . . . .
C40 C 0.34346(16) 0.68069(6) 0.09136(14) 0.0262(4) Uani 1 1 d . . . . .
C2 C 0.13514(16) 0.60175(6) 0.36503(14) 0.0252(4) Uani 1 1 d . . . . .
C31 C 0.73971(15) 0.62236(6) 0.36695(14) 0.0243(4) Uani 1 1 d . . . . .
C36 C 0.73896(16) 0.57798(6) 0.38994(15) 0.0275(4) Uani 1 1 d . . . . .
C45 C 0.25069(17) 0.66237(6) 0.00294(15) 0.0294(4) Uani 1 1 d . . . . .
C29 C 0.54245(18) 0.67631(6) 0.05928(15) 0.0297(4) Uani 1 1 d . . . . .
H29 H 0.5004 0.6899 -0.0078 0.036 Uiso 1 1 calc R . . . .
C8 C 0.23120(18) 0.61707(6) 0.56182(15) 0.0311(4) Uani 1 1 d . . . . .
C21 C 0.20184(18) 0.53153(6) 0.06298(15) 0.0309(4) Uani 1 1 d . . . . .
C12 C 0.16621(17) 0.67800(6) 0.43925(15) 0.0287(4) Uani 1 1 d . . . . .
C28 C 0.66815(18) 0.66750(6) 0.08893(15) 0.0320(4) Uani 1 1 d . . . . .
H28 H 0.7108 0.6737 0.0414 0.038 Uiso 1 1 calc R . . . .
C18 C 0.40608(18) 0.48236(6) 0.18193(17) 0.0339(5) Uani 1 1 d . . . . .
H18 H 0.4763 0.4656 0.2230 0.041 Uiso 1 1 calc R . . . .
C32 C 0.81042(17) 0.65114(6) 0.44752(15) 0.0288(4) Uani 1 1 d . . . . .
C43 C 0.09722(19) 0.70973(7) 0.03180(17) 0.0368(5) Uani 1 1 d . . . . .
C41 C 0.31435(18) 0.71545(6) 0.14578(15) 0.0320(4) Uani 1 1 d . . . . .
C44 C 0.12894(18) 0.67717(7) -0.02514(16) 0.0357(5) Uani 1 1 d . . . . .
H44 H 0.0657 0.6646 -0.0851 0.043 Uiso 1 1 calc R . . . .
C22 C 0.39314(19) 0.50712(6) 0.35610(15) 0.0342(5) Uani 1 1 d . . . . .
H22A H 0.4288 0.5353 0.3847 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.4570 0.4846 0.3829 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.3231 0.5007 0.3793 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.80886(18) 0.56326(7) 0.49257(16) 0.0346(5) Uani 1 1 d . . . . .
H35 H 0.8073 0.5333 0.5084 0.042 Uiso 1 1 calc R . . . .
C3 C 0.01995(17) 0.58261(6) 0.34458(17) 0.0350(5) Uani 1 1 d . . . . .
H3 H -0.0298 0.5912 0.3847 0.042 Uiso 1 1 calc R . . . .
C5 C 0.05222(18) 0.53806(6) 0.21186(16) 0.0345(5) Uani 1 1 d . . . . .
H5 H 0.0232 0.5158 0.1596 0.041 Uiso 1 1 calc R . . . .
C33 C 0.87971(18) 0.63469(7) 0.54812(16) 0.0355(5) Uani 1 1 d . . . . .
H33 H 0.9282 0.6541 0.6023 0.043 Uiso 1 1 calc R . . . .
C11 C 0.20433(19) 0.70560(6) 0.52707(17) 0.0357(5) Uani 1 1 d . . . . .
H11 H 0.1951 0.7360 0.5153 0.043 Uiso 1 1 calc R . . . .
C20 C 0.2636(2) 0.50515(7) 0.01342(16) 0.0382(5) Uani 1 1 d . . . . .
H20 H 0.2349 0.5043 -0.0627 0.046 Uiso 1 1 calc R . . . .
C48 C 0.28219(19) 0.62599(7) -0.05838(16) 0.0378(5) Uani 1 1 d . . . . .
H48A H 0.3461 0.6357 -0.0860 0.057 Uiso 1 1 calc GR . . . .
H48B H 0.2072 0.6174 -0.1184 0.057 Uiso 1 1 calc GR . . . .
H48C H 0.3137 0.6012 -0.0106 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.2686(2) 0.64589(7) 0.64702(17) 0.0395(5) Uani 1 1 d . . . . .
H9 H 0.3042 0.6349 0.7180 0.047 Uiso 1 1 calc R . . . .
C34 C 0.88049(18) 0.59104(7) 0.57207(16) 0.0375(5) Uani 1 1 d . . . . .
C39 C 0.66476(19) 0.54679(6) 0.30442(17) 0.0378(5) Uani 1 1 d . . . . .
H39A H 0.5766 0.5551 0.2788 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.6742 0.5174 0.3342 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.6951 0.5475 0.2445 0.057 Uiso 1 1 calc GR . . . .
C42 C 0.19172(19) 0.72904(6) 0.11527(17) 0.0368(5) Uani 1 1 d . . . . .
H42 H 0.1719 0.7523 0.1529 0.044 Uiso 1 1 calc R . . . .
C19 C 0.3651(2) 0.48020(7) 0.07124(18) 0.0395(5) Uani 1 1 d . . . . .
C10 C 0.2555(2) 0.69034(7) 0.63175(17) 0.0406(5) Uani 1 1 d . . . . .
C4 C -0.02301(18) 0.55129(7) 0.26655(18) 0.0415(5) Uani 1 1 d . . . . .
H4 H -0.1034 0.5390 0.2506 0.050 Uiso 1 1 calc R . . . .
C24 C 0.0887(2) 0.55695(7) -0.00410(16) 0.0406(5) Uani 1 1 d . . . . .
H24A H 0.0133 0.5426 -0.0025 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.0860 0.5584 -0.0783 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.0934 0.5863 0.0249 0.061 Uiso 1 1 calc GR . . . .
C37 C 0.8116(2) 0.69919(6) 0.42732(17) 0.0398(5) Uani 1 1 d . . . . .
H37A H 0.8624 0.7050 0.3834 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.8470 0.7145 0.4959 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.7263 0.7093 0.3894 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.1110(2) 0.69575(7) 0.32764(17) 0.0418(5) Uani 1 1 d . . . . .
H15A H 0.1567 0.6843 0.2839 0.063 Uiso 1 1 calc GR . . . .
H15B H 0.1167 0.7274 0.3300 0.063 Uiso 1 1 calc GR . . . .
H15C H 0.0233 0.6871 0.2960 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.2464(2) 0.56890(6) 0.58241(18) 0.0454(6) Uani 1 1 d . . . . .
H13A H 0.1642 0.5552 0.5607 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.2915 0.5637 0.6590 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.2935 0.5565 0.5409 0.068 Uiso 1 1 calc GR . . . .
C46 C 0.4140(2) 0.73797(7) 0.23661(18) 0.0488(6) Uani 1 1 d . . . . .
H46A H 0.4418 0.7189 0.2995 0.073 Uiso 1 1 calc GR . . . .
H46B H 0.3802 0.7648 0.2547 0.073 Uiso 1 1 calc GR . . . .
H46C H 0.4847 0.7449 0.2148 0.073 Uiso 1 1 calc GR . . . .
C47 C -0.0363(2) 0.72336(9) 0.0068(2) 0.0535(6) Uani 1 1 d . . . . .
H47A H -0.0895 0.7093 -0.0596 0.080 Uiso 1 1 calc GR . . . .
H47B H -0.0430 0.7549 -0.0021 0.080 Uiso 1 1 calc GR . . . .
H47C H -0.0631 0.7147 0.0659 0.080 Uiso 1 1 calc GR . . . .
C38 C 0.9565(2) 0.57414(9) 0.68205(18) 0.0590(7) Uani 1 1 d . . . . .
H38A H 0.9015 0.5680 0.7219 0.088 Uiso 1 1 calc GR . . . .
H38B H 1.0182 0.5959 0.7207 0.088 Uiso 1 1 calc GR . . . .
H38C H 0.9993 0.5475 0.6750 0.088 Uiso 1 1 calc GR . . . .
C23 C 0.4274(3) 0.45023(8) 0.0156(2) 0.0622(7) Uani 1 1 d . . . . .
H23A H 0.5047 0.4388 0.0682 0.093 Uiso 1 1 calc GR . . . .
H23B H 0.4466 0.4663 -0.0399 0.093 Uiso 1 1 calc GR . . . .
H23C H 0.3713 0.4262 -0.0176 0.093 Uiso 1 1 calc GR . . . .
C14 C 0.2966(3) 0.72089(8) 0.7258(2) 0.0649(7) Uani 1 1 d . . . . .
H14A H 0.3877 0.7227 0.7543 0.097 Uiso 1 1 calc GR . . . .
H14B H 0.2674 0.7101 0.7818 0.097 Uiso 1 1 calc GR . . . .
H14C H 0.2614 0.7497 0.7026 0.097 Uiso 1 1 calc GR . . . .
C49 C 0.5702(3) 0.65417(12) 0.5908(3) 0.0308(9) Uani 0.663(6) 1 d . . P A 1
H49A H 0.641(3) 0.6721(10) 0.580(2) 0.037 Uiso 0.663(6) 1 d R . P A 1
H49B H 0.524(3) 0.6760(10) 0.611(3) 0.037 Uiso 0.663(6) 1 d R . P A 1
C50 C 0.6325(3) 0.62423(11) 0.6883(3) 0.0386(10) Uani 0.663(6) 1 d . . P A 1
H50A H 0.5662 0.6108 0.7090 0.046 Uiso 0.663(6) 1 calc R . P A 1
H50B H 0.6757 0.6006 0.6654 0.046 Uiso 0.663(6) 1 calc R . P A 1
C52 C 0.7858(6) 0.6148(2) 0.8796(5) 0.0499(13) Uani 0.663(6) 1 d . . P A 1
H52A H 0.8175 0.5893 0.8539 0.075 Uiso 0.663(6) 1 calc GR . P A 1
H52B H 0.7241 0.6057 0.9105 0.075 Uiso 0.663(6) 1 calc GR . P A 1
H52C H 0.8549 0.6296 0.9346 0.075 Uiso 0.663(6) 1 calc GR . P A 1
C51 C 0.7249(5) 0.64559(15) 0.7862(4) 0.0480(11) Uani 0.663(6) 1 d . . P A 1
H51A H 0.6818 0.6688 0.8105 0.058 Uiso 0.663(6) 1 calc R . P A 1
H51B H 0.7910 0.6594 0.7657 0.058 Uiso 0.663(6) 1 calc R . P A 1
Li1 Li 0.3922(3) 0.64023(13) 0.4811(3) 0.0421(9) Uani 1 1 d . . . . .
Li2 Li 0.5955(3) 0.62808(14) 0.4556(3) 0.0439(9) Uani 1 1 d . . . . .
C49A C 0.5658(6) 0.6216(3) 0.6021(5) 0.039(2) Uani 0.337(6) 1 d . . P A 2
H49C H 0.508(6) 0.608(2) 0.642(5) 0.047 Uiso 0.337(6) 1 d R . P A 2
H49D H 0.644(6) 0.596(2) 0.637(5) 0.047 Uiso 0.337(6) 1 d R . P A 2
C51A C 0.6480(9) 0.6517(3) 0.7992(6) 0.060(2) Uani 0.337(6) 1 d . . P A 2
H51C H 0.6598 0.6800 0.8367 0.071 Uiso 0.337(6) 1 calc R . P A 2
H51D H 0.5818 0.6357 0.8147 0.071 Uiso 0.337(6) 1 calc R . P A 2
C50A C 0.6090(7) 0.6591(3) 0.6782(6) 0.047(2) Uani 0.337(6) 1 d . . P A 2
H50C H 0.5413 0.6809 0.6576 0.056 Uiso 0.337(6) 1 calc R . P A 2
H50D H 0.6807 0.6725 0.6652 0.056 Uiso 0.337(6) 1 calc R . P A 2
C52A C 0.7630(14) 0.6273(5) 0.8376(11) 0.081(5) Uani 0.337(6) 1 d . . P A 2
H52D H 0.8223 0.6396 0.8078 0.121 Uiso 0.337(6) 1 calc GR . P A 2
H52E H 0.7461 0.5970 0.8149 0.121 Uiso 0.337(6) 1 calc GR . P A 2
H52F H 0.7984 0.6287 0.9161 0.121 Uiso 0.337(6) 1 calc GR . P A 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
N2 N1 1.3117(19) . ?
N2 N3 1.3137(19) . ?
N1 C1 1.413(2) . ?
N1 Li1 2.003(4) . ?
N3 C25 1.418(2) . ?
N3 Li2 2.005(4) . ?
C30 C25 1.409(2) . ?
C30 C40 1.493(2) . ?
C30 C29 1.395(2) . ?
C25 C26 1.411(2) . ?
C26 C27 1.390(2) . ?
C26 C31 1.494(2) . ?
C17 C16 1.399(3) . ?
C17 C18 1.389(3) . ?
C17 C22 1.511(3) . ?
C6 C1 1.407(2) . ?
C6 C16 1.494(2) . ?
C6 C5 1.398(2) . ?
C7 C2 1.496(2) . ?
C7 C8 1.408(3) . ?
C7 C12 1.403(2) . ?
C7 Li1 2.352(4) . ?
C1 C2 1.415(2) . ?
C16 C21 1.403(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C40 C45 1.396(3) . ?
C40 C41 1.401(3) . ?
C2 C3 1.385(3) . ?
C31 C36 1.404(3) . ?
C31 C32 1.408(3) . ?
C31 Li2 2.362(4) . ?
C36 C35 1.393(3) . ?
C36 C39 1.504(3) . ?
C36 Li2 2.629(4) . ?
C45 C44 1.390(3) . ?
C45 C48 1.507(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.382(3) . ?
C8 C9 1.385(3) . ?
C8 C13 1.511(3) . ?
C8 Li1 2.553(4) . ?
C21 C20 1.392(3) . ?
C21 C24 1.508(3) . ?
C12 C11 1.387(3) . ?
C12 C15 1.499(3) . ?
C12 Li1 2.716(4) . ?
C28 H28 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C32 C33 1.389(3) . ?
C32 C37 1.508(3) . ?
C32 Li2 2.610(4) . ?
C43 C44 1.385(3) . ?
C43 C42 1.382(3) . ?
C43 C47 1.509(3) . ?
C41 C42 1.385(3) . ?
C41 C46 1.507(3) . ?
C44 H44 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.384(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.378(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C34 C38 1.508(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C42 H42 0.9500 . ?
C19 C23 1.517(3) . ?
C10 C14 1.505(3) . ?
C4 H4 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C49 H49A 1.03(3) . ?
C49 H49B 0.95(3) . ?
C49 C50 1.547(5) . ?
C49 Li1 2.092(5) . ?
C49 Li2 2.088(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.509(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.525(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Li1 H49B 2.16(3) . ?
Li1 Li2 2.506(5) . ?
Li1 C49A 2.149(8) . ?
Li1 H49C 2.31(6) . ?
Li2 H49A 2.07(3) . ?
Li2 C49A 2.111(8) . ?
C49A H49C 1.07(7) . ?
C49A H49D 1.17(7) . ?
C49A C50A 1.502(11) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C50A 1.531(10) . ?
C51A C52A 1.447(17) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 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
N1 N2 N3 110.73(13) . . ?
N2 N1 C1 115.73(14) . . ?
N2 N1 Li1 124.06(15) . . ?
C1 N1 Li1 119.17(15) . . ?
N2 N3 C25 114.91(13) . . ?
N2 N3 Li2 123.64(15) . . ?
C25 N3 Li2 119.50(14) . . ?
C25 C30 C40 123.06(15) . . ?
C29 C30 C25 118.64(16) . . ?
C29 C30 C40 118.04(16) . . ?
C30 C25 N3 125.81(15) . . ?
C30 C25 C26 119.09(15) . . ?
C26 C25 N3 114.78(15) . . ?
C25 C26 C31 120.18(15) . . ?
C27 C26 C25 120.16(16) . . ?
C27 C26 C31 119.64(15) . . ?
C16 C17 C22 121.32(16) . . ?
C18 C17 C16 119.44(17) . . ?
C18 C17 C22 119.18(17) . . ?
C1 C6 C16 126.45(15) . . ?
C5 C6 C1 118.37(16) . . ?
C5 C6 C16 114.79(16) . . ?
C2 C7 Li1 102.26(13) . . ?
C8 C7 C2 119.09(16) . . ?
C8 C7 Li1 81.32(14) . . ?
C12 C7 C2 121.41(16) . . ?
C12 C7 C8 119.43(17) . . ?
C12 C7 Li1 88.90(15) . . ?
N1 C1 C2 114.25(15) . . ?
C6 C1 N1 126.94(15) . . ?
C6 C1 C2 118.54(15) . . ?
C17 C16 C6 120.03(16) . . ?
C17 C16 C21 119.33(16) . . ?
C21 C16 C6 119.85(16) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.58(17) . . ?
C28 C27 H27 119.7 . . ?
C45 C40 C30 121.07(16) . . ?
C45 C40 C41 119.76(17) . . ?
C41 C40 C30 119.05(16) . . ?
C1 C2 C7 121.53(15) . . ?
C3 C2 C7 117.56(16) . . ?
C3 C2 C1 120.80(17) . . ?
C26 C31 Li2 103.27(14) . . ?
C36 C31 C26 120.43(16) . . ?
C36 C31 C32 119.71(16) . . ?
C36 C31 Li2 84.44(14) . . ?
C32 C31 C26 119.85(16) . . ?
C32 C31 Li2 83.52(14) . . ?
C31 C36 C39 120.30(17) . . ?
C31 C36 Li2 63.43(13) . . ?
C35 C36 C31 119.10(18) . . ?
C35 C36 C39 120.60(17) . . ?
C35 C36 Li2 94.24(14) . . ?
C39 C36 Li2 112.11(14) . . ?
C40 C45 C48 120.09(17) . . ?
C44 C45 C40 119.06(18) . . ?
C44 C45 C48 120.81(18) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 C30 121.97(17) . . ?
C28 C29 H29 119.0 . . ?
C7 C8 C13 120.51(17) . . ?
C7 C8 Li1 65.63(13) . . ?
C9 C8 C7 119.45(18) . . ?
C9 C8 C13 120.04(18) . . ?
C9 C8 Li1 96.19(15) . . ?
C13 C8 Li1 107.33(16) . . ?
C16 C21 C24 120.94(17) . . ?
C20 C21 C16 119.09(18) . . ?
C20 C21 C24 119.95(18) . . ?
C7 C12 C15 120.32(17) . . ?
C7 C12 Li1 59.99(12) . . ?
C11 C12 C7 119.08(18) . . ?
C11 C12 C15 120.60(17) . . ?
C11 C12 Li1 95.73(14) . . ?
C15 C12 Li1 113.30(15) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.30(17) . . ?
C29 C28 H28 120.3 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.06(19) . . ?
C19 C18 H18 119.0 . . ?
C31 C32 C37 121.58(17) . . ?
C31 C32 Li2 64.08(12) . . ?
C33 C32 C31 118.86(18) . . ?
C33 C32 C37 119.56(18) . . ?
C33 C32 Li2 94.85(14) . . ?
C37 C32 Li2 110.19(15) . . ?
C44 C43 C47 121.8(2) . . ?
C42 C43 C44 118.02(18) . . ?
C42 C43 C47 120.1(2) . . ?
C40 C41 C46 121.10(17) . . ?
C42 C41 C40 119.06(18) . . ?
C42 C41 C46 119.84(18) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 C45 121.84(19) . . ?
C43 C44 H44 119.1 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C36 C35 H35 119.1 . . ?
C34 C35 C36 121.87(18) . . ?
C34 C35 H35 119.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.51(18) . . ?
C4 C3 H3 119.7 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.52(18) . . ?
C4 C5 H5 118.7 . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.22(19) . . ?
C34 C33 H33 118.9 . . ?
C12 C11 H11 118.9 . . ?
C12 C11 C10 122.25(18) . . ?
C10 C11 H11 118.9 . . ?
C21 C20 H20 118.9 . . ?
C19 C20 C21 122.20(19) . . ?
C19 C20 H20 118.9 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.91(19) . . ?
C10 C9 H9 119.0 . . ?
C35 C34 C33 118.23(18) . . ?
C35 C34 C38 120.7(2) . . ?
C33 C34 C38 121.0(2) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C42 C41 122.04(19) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C18 C19 C23 120.8(2) . . ?
C20 C19 C18 117.86(18) . . ?
C20 C19 C23 121.3(2) . . ?
C11 C10 C14 121.3(2) . . ?
C9 C10 C11 117.87(19) . . ?
C9 C10 C14 120.8(2) . . ?
C3 C4 C5 119.06(18) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H49A C49 H49B 102(2) . . ?
C50 C49 H49A 106.7(17) . . ?
C50 C49 H49B 108(2) . . ?
C50 C49 Li1 120.6(3) . . ?
C50 C49 Li2 109.3(3) . . ?
Li1 C49 H49A 129.3(17) . . ?
Li1 C49 H49B 81.0(19) . . ?
Li2 C49 H49A 74.4(17) . . ?
Li2 C49 H49B 141(2) . . ?
Li2 C49 Li1 73.69(17) . . ?
C49 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
C51 C50 C49 116.0(3) . . ?
C51 C50 H50A 108.3 . . ?
C51 C50 H50B 108.3 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C50 C51 C52 114.3(5) . . ?
C50 C51 H51A 108.7 . . ?
C50 C51 H51B 108.7 . . ?
C52 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
N1 Li1 C7 78.81(13) . . ?
N1 Li1 C8 101.47(15) . . ?
N1 Li1 C12 89.19(13) . . ?
N1 Li1 C49 134.7(2) . . ?
N1 Li1 H49B 156.2(9) . . ?
N1 Li1 Li2 81.68(14) . . ?
N1 Li1 C49A 122.4(3) . . ?
N1 Li1 H49C 126.5(16) . . ?
C7 Li1 C8 33.05(8) . . ?
C7 Li1 C12 31.10(7) . . ?
C7 Li1 H49B 123.8(9) . . ?
C7 Li1 Li2 159.59(19) . . ?
C7 Li1 H49C 108.4(17) . . ?
C8 Li1 C12 54.77(9) . . ?
C8 Li1 H49B 102.2(9) . . ?
C8 Li1 H49C 75.6(17) . . ?
C12 Li1 H49B 107.0(9) . . ?
C12 Li1 H49C 124.7(17) . . ?
C49 Li1 C7 145.46(19) . . ?
C49 Li1 C8 115.92(18) . . ?
C49 Li1 C12 132.84(19) . . ?
C49 Li1 H49B 25.9(9) . . ?
C49 Li1 Li2 53.09(14) . . ?
Li2 Li1 C8 150.0(2) . . ?
Li2 Li1 C12 154.88(19) . . ?
Li2 Li1 H49B 76.3(9) . . ?
Li2 Li1 H49C 78.7(17) . . ?
C49A Li1 C7 135.9(3) . . ?
C49A Li1 C8 103.1(2) . . ?
C49A Li1 C12 146.3(2) . . ?
C49A Li1 Li2 53.3(2) . . ?
C49A Li1 H49C 27.5(17) . . ?
N3 Li2 C31 77.81(12) . . ?
N3 Li2 C36 87.01(13) . . ?
N3 Li2 C32 101.11(14) . . ?
N3 Li2 C49 128.6(2) . . ?
N3 Li2 H49A 131.0(8) . . ?
N3 Li2 Li1 81.40(14) . . ?
N3 Li2 C49A 135.2(3) . . ?
C31 Li2 C36 32.12(7) . . ?
C31 Li2 C32 32.41(7) . . ?
C31 Li2 H49A 115.7(9) . . ?
C31 Li2 Li1 159.06(18) . . ?
C36 Li2 H49A 130.4(9) . . ?
C32 Li2 C36 55.31(9) . . ?
C32 Li2 H49A 83.4(9) . . ?
C49 Li2 C31 143.2(2) . . ?
C49 Li2 C36 144.30(19) . . ?
C49 Li2 C32 110.87(18) . . ?
C49 Li2 H49A 28.8(9) . . ?
C49 Li2 Li1 53.23(14) . . ?
Li1 Li2 C36 149.24(19) . . ?
Li1 Li2 C32 155.1(2) . . ?
Li1 Li2 H49A 76.7(9) . . ?
C49A Li2 C31 146.2(3) . . ?
C49A Li2 C36 125.6(3) . . ?
C49A Li2 C32 122.2(2) . . ?
C49A Li2 Li1 54.7(2) . . ?
Li1 C49A H49C 85(3) . . ?
Li1 C49A H49D 149(3) . . ?
Li2 C49A Li1 72.1(3) . . ?
Li2 C49A H49C 146(4) . . ?
Li2 C49A H49D 95(3) . . ?
H49C C49A H49D 93(5) . . ?
C50A C49A Li1 107.2(5) . . ?
C50A C49A Li2 115.4(6) . . ?
C50A C49A H49C 95(3) . . ?
C50A C49A H49D 104(3) . . ?
H51C C51A H51D 108.2 . . ?
C50A C51A H51C 109.7 . . ?
C50A C51A H51D 109.7 . . ?
C52A C51A H51C 109.7 . . ?
C52A C51A H51D 109.7 . . ?
C52A C51A C50A 109.7(10) . . ?
C49A C50A C51A 120.0(7) . . ?
C49A C50A H50C 107.3 . . ?
C49A C50A H50D 107.3 . . ?
C51A C50A H50C 107.3 . . ?
C51A C50A H50D 107.3 . . ?
H50C C50A H50D 106.9 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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
N2 N1 C1 C6 35.7(2) . . . . ?
N2 N1 C1 C2 -150.37(15) . . . . ?
N2 N3 C25 C30 40.6(2) . . . . ?
N2 N3 C25 C26 -146.01(15) . . . . ?
N1 N2 N3 C25 -174.04(13) . . . . ?
N1 N2 N3 Li2 22.0(2) . . . . ?
N1 C1 C2 C7 -2.7(2) . . . . ?
N1 C1 C2 C3 -178.83(16) . . . . ?
N3 N2 N1 C1 -173.16(13) . . . . ?
N3 N2 N1 Li1 18.6(2) . . . . ?
N3 C25 C26 C27 -179.59(15) . . . . ?
N3 C25 C26 C31 -1.4(2) . . . . ?
C30 C25 C26 C27 -5.7(3) . . . . ?
C30 C25 C26 C31 172.49(16) . . . . ?
C30 C40 C45 C44 179.83(17) . . . . ?
C30 C40 C45 C48 1.9(3) . . . . ?
C30 C40 C41 C42 -179.48(17) . . . . ?
C30 C40 C41 C46 0.3(3) . . . . ?
C30 C29 C28 C27 -3.0(3) . . . . ?
C25 C30 C40 C45 -115.5(2) . . . . ?
C25 C30 C40 C41 68.5(2) . . . . ?
C25 C30 C29 C28 -0.6(3) . . . . ?
C25 C26 C27 C28 2.2(3) . . . . ?
C25 C26 C31 C36 79.0(2) . . . . ?
C25 C26 C31 C32 -102.37(19) . . . . ?
C25 C26 C31 Li2 -12.3(2) . . . . ?
C26 C27 C28 C29 2.1(3) . . . . ?
C26 C31 C36 C35 178.44(16) . . . . ?
C26 C31 C36 C39 -0.9(2) . . . . ?
C26 C31 C36 Li2 -102.14(17) . . . . ?
C26 C31 C32 C33 -177.64(16) . . . . ?
C26 C31 C32 C37 2.9(3) . . . . ?
C26 C31 C32 Li2 101.60(18) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
C17 C16 C21 C24 177.85(17) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C17 C18 C19 C23 -177.5(2) . . . . ?
C6 C1 C2 C7 171.75(16) . . . . ?
C6 C1 C2 C3 -4.4(3) . . . . ?
C6 C16 C21 C20 -170.88(17) . . . . ?
C6 C16 C21 C24 8.0(3) . . . . ?
C6 C5 C4 C3 -1.9(3) . . . . ?
C7 C2 C3 C4 -175.59(19) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C7 C12 C11 C10 -0.1(3) . . . . ?
C1 C6 C16 C17 65.4(2) . . . . ?
C1 C6 C16 C21 -124.8(2) . . . . ?
C1 C6 C5 C4 -1.8(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C16 C6 C1 N1 6.0(3) . . . . ?
C16 C6 C1 C2 -167.61(17) . . . . ?
C16 C6 C5 C4 171.51(19) . . . . ?
C16 C21 C20 C19 1.0(3) . . . . ?
C27 C26 C31 C36 -102.7(2) . . . . ?
C27 C26 C31 C32 75.8(2) . . . . ?
C27 C26 C31 Li2 165.93(17) . . . . ?
C40 C30 C25 N3 4.0(3) . . . . ?
C40 C30 C25 C26 -169.16(16) . . . . ?
C40 C30 C29 C28 173.75(17) . . . . ?
C40 C45 C44 C43 0.3(3) . . . . ?
C40 C41 C42 C43 -0.9(3) . . . . ?
C2 C7 C8 C9 -177.62(17) . . . . ?
C2 C7 C8 C13 2.8(3) . . . . ?
C2 C7 C8 Li1 99.26(17) . . . . ?
C2 C7 C12 C11 177.20(16) . . . . ?
C2 C7 C12 C15 -2.7(3) . . . . ?
C2 C7 C12 Li1 -103.71(18) . . . . ?
C2 C3 C4 C5 2.5(3) . . . . ?
C31 C26 C27 C28 -175.97(17) . . . . ?
C31 C36 C35 C34 -1.0(3) . . . . ?
C31 C32 C33 C34 -0.7(3) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
C36 C31 C32 C37 -178.53(17) . . . . ?
C36 C31 C32 Li2 -79.80(17) . . . . ?
C36 C35 C34 C33 1.2(3) . . . . ?
C36 C35 C34 C38 -179.22(19) . . . . ?
C45 C40 C41 C42 4.5(3) . . . . ?
C45 C40 C41 C46 -175.70(18) . . . . ?
C29 C30 C25 N3 177.97(16) . . . . ?
C29 C30 C25 C26 4.8(2) . . . . ?
C29 C30 C40 C45 70.4(2) . . . . ?
C29 C30 C40 C41 -105.5(2) . . . . ?
C8 C7 C2 C1 -97.3(2) . . . . ?
C8 C7 C2 C3 79.0(2) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C7 C12 C15 -179.57(17) . . . . ?
C8 C7 C12 Li1 79.40(17) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C8 C9 C10 C14 179.8(2) . . . . ?
C21 C20 C19 C18 -0.7(3) . . . . ?
C21 C20 C19 C23 177.3(2) . . . . ?
C12 C7 C2 C1 85.8(2) . . . . ?
C12 C7 C2 C3 -97.9(2) . . . . ?
C12 C7 C8 C9 -0.7(3) . . . . ?
C12 C7 C8 C13 179.76(18) . . . . ?
C12 C7 C8 Li1 -83.78(18) . . . . ?
C12 C11 C10 C9 0.3(3) . . . . ?
C12 C11 C10 C14 179.8(2) . . . . ?
C18 C17 C16 C6 170.74(16) . . . . ?
C18 C17 C16 C21 0.9(3) . . . . ?
C32 C31 C36 C35 -0.2(2) . . . . ?
C32 C31 C36 C39 -179.47(16) . . . . ?
C32 C31 C36 Li2 79.27(17) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C32 C33 C34 C38 -179.9(2) . . . . ?
C41 C40 C45 C44 -4.2(3) . . . . ?
C41 C40 C45 C48 177.87(17) . . . . ?
C44 C43 C42 C41 -3.0(3) . . . . ?
C22 C17 C16 C6 -6.6(3) . . . . ?
C22 C17 C16 C21 -176.39(16) . . . . ?
C22 C17 C18 C19 176.65(18) . . . . ?
C5 C6 C1 N1 178.51(17) . . . . ?
C5 C6 C1 C2 4.8(3) . . . . ?
C5 C6 C16 C17 -107.3(2) . . . . ?
C5 C6 C16 C21 62.5(2) . . . . ?
C48 C45 C44 C43 178.20(18) . . . . ?
C39 C36 C35 C34 178.35(18) . . . . ?
C42 C43 C44 C45 3.2(3) . . . . ?
C24 C21 C20 C19 -177.94(19) . . . . ?
C37 C32 C33 C34 178.79(18) . . . . ?
C15 C12 C11 C10 179.74(19) . . . . ?
C13 C8 C9 C10 -179.6(2) . . . . ?
C46 C41 C42 C43 179.35(19) . . . . ?
C47 C43 C44 C45 -175.08(19) . . . . ?
C47 C43 C42 C41 175.38(19) . . . . ?
C49 C50 C51 C52 -178.9(4) . . . . ?
Li1 N1 C1 C6 -155.44(19) . . . . ?
Li1 N1 C1 C2 18.4(2) . . . . ?
Li1 C7 C2 C1 -10.5(2) . . . . ?
Li1 C7 C2 C3 165.77(18) . . . . ?
Li1 C7 C8 C9 83.1(2) . . . . ?
Li1 C7 C8 C13 -96.5(2) . . . . ?
Li1 C7 C12 C11 -79.09(19) . . . . ?
Li1 C7 C12 C15 101.03(19) . . . . ?
Li1 C8 C9 C10 66.3(2) . . . . ?
Li1 C12 C11 C10 -58.9(2) . . . . ?
Li1 C49 C50 C51 -151.9(3) . . . . ?
Li1 C49A C50A C51A 129.6(7) . . . . ?
Li2 N3 C25 C30 -154.72(19) . . . . ?
Li2 N3 C25 C26 18.7(2) . . . . ?
Li2 C31 C36 C35 -79.42(18) . . . . ?
Li2 C31 C36 C39 101.26(18) . . . . ?
Li2 C31 C32 C33 80.76(19) . . . . ?
Li2 C31 C32 C37 -98.72(19) . . . . ?
Li2 C36 C35 C34 -62.8(2) . . . . ?
Li2 C32 C33 C34 62.3(2) . . . . ?
Li2 C49 C50 C51 126.1(3) . . . . ?
Li2 C49A C50A C51A -152.4(6) . . . . ?
C52A C51A C50A C49A 69.1(11) . . . . ?

_olex2_exptl_crystal_mounting_method 
'MiTeGen microloop in type NVH immersion oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_data2
_database_code_depnum_ccdc_archive 'CCDC 1838339'
_audit_update_record             
;
2018-05-27 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
alasdair.mckay@chem.ox.ac.uk
''
_chemical_name_common            '[Na(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 N3 Na'
_chemical_formula_sum            'C48 H50 N3 Na'
_chemical_formula_weight         691.90
_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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   14.2522(19)
_cell_length_b                   19.794(3)
_cell_length_c                   14.8684(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.082(6)
_cell_angle_gamma                90
_cell_volume                     3964.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1314 before and 0.0692 after correction. The Ratio of minimum to maximum transmission is 0.9056. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61415
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.003
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5333
_reflns_number_total             8755
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8755
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.025
_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)+(0.0664P)²+1.2623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1600
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Me refined with riding coordinates:
 C38(H38A,H38B,H38C)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C29(H29), C3(H3), C4(H4), C42(H42), C18(H18), C33(H33), C44(H44),
 C27(H27), C28(H28), C9(H9), C35(H35), C20(H20), C11(H11)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C13(H13A,H13B,
 H13C), C37(H37A,H37B,H37C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C47(H47A,
 H47B,H47C), C23(H23A,H23B,H23C), C39(H39A,H39B,H39C), C14(H14A,H14B,H14C)
;
_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
Na1 Na 0.71685(8) 0.58887(4) 0.64549(6) 0.0610(3) Uani 1 1 d . . . . .
N2 N 0.71639(11) 0.60200(7) 0.45191(10) 0.0350(4) Uani 1 1 d . . . . .
N1 N 0.69559(12) 0.64998(7) 0.50402(10) 0.0388(4) Uani 1 1 d . . . . .
N3 N 0.72575(12) 0.54602(7) 0.49984(10) 0.0388(4) Uani 1 1 d . . . . .
C25 C 0.75017(14) 0.48579(9) 0.46316(13) 0.0370(4) Uani 1 1 d . . . . .
C1 C 0.68548(14) 0.71682(9) 0.47312(12) 0.0351(4) Uani 1 1 d . . . . .
C6 C 0.70542(14) 0.74673(9) 0.39522(13) 0.0376(4) Uani 1 1 d . . . . .
C16 C 0.75393(15) 0.71271(9) 0.33232(12) 0.0384(4) Uani 1 1 d . . . . .
C2 C 0.65352(14) 0.75899(9) 0.53468(13) 0.0384(4) Uani 1 1 d . . . . .
C30 C 0.70842(15) 0.46085(9) 0.36979(13) 0.0394(4) Uani 1 1 d . . . . .
C40 C 0.63108(15) 0.49620(9) 0.29158(13) 0.0402(5) Uani 1 1 d . . . . .
C7 C 0.64050(16) 0.72993(9) 0.62211(13) 0.0410(5) Uani 1 1 d . . . . .
C41 C 0.64959(16) 0.51222(10) 0.20688(14) 0.0460(5) Uani 1 1 d . . . . .
C26 C 0.81405(15) 0.44430(10) 0.53375(14) 0.0434(5) Uani 1 1 d . . . . .
C5 C 0.68651(16) 0.81578(10) 0.37884(15) 0.0464(5) Uani 1 1 d . . . . .
H5 H 0.6981 0.8360 0.3255 0.056 Uiso 1 1 calc R . . . .
C31 C 0.84644(15) 0.46905(10) 0.63466(14) 0.0435(5) Uani 1 1 d . . . . .
C17 C 0.69947(16) 0.69866(10) 0.23751(13) 0.0440(5) Uani 1 1 d . . . . .
C29 C 0.73551(16) 0.39576(10) 0.35096(15) 0.0459(5) Uani 1 1 d . . . . .
H29 H 0.7084 0.3783 0.2882 0.055 Uiso 1 1 calc R . . . .
C45 C 0.53611(16) 0.50740(10) 0.29727(14) 0.0466(5) Uani 1 1 d . . . . .
C3 C 0.63673(16) 0.82717(10) 0.51544(15) 0.0454(5) Uani 1 1 d . . . . .
H3 H 0.6146 0.8545 0.5570 0.054 Uiso 1 1 calc R . . . .
C8 C 0.72231(17) 0.72444(10) 0.70597(14) 0.0467(5) Uani 1 1 d . . . . .
C4 C 0.65165(17) 0.85575(10) 0.43704(15) 0.0496(5) Uani 1 1 d . . . . .
H4 H 0.6382 0.9023 0.4231 0.059 Uiso 1 1 calc R . . . .
C32 C 0.79855(16) 0.44426(10) 0.69566(15) 0.0481(5) Uani 1 1 d . . . . .
C42 C 0.57348(19) 0.53823(11) 0.13105(15) 0.0547(6) Uani 1 1 d . . . . .
H42 H 0.5865 0.5489 0.0740 0.066 Uiso 1 1 calc R . . . .
C21 C 0.85603(16) 0.70249(11) 0.36464(15) 0.0500(5) Uani 1 1 d . . . . .
C12 C 0.54766(17) 0.70744(11) 0.62209(15) 0.0513(5) Uani 1 1 d . . . . .
C18 C 0.7498(2) 0.67459(11) 0.17793(14) 0.0551(6) Uani 1 1 d . . . . .
H18 H 0.7131 0.6653 0.1133 0.066 Uiso 1 1 calc R . . . .
C33 C 0.81838(17) 0.47313(12) 0.78529(15) 0.0562(6) Uani 1 1 d . . . . .
H33 H 0.7856 0.4559 0.8268 0.067 Uiso 1 1 calc R . . . .
C44 C 0.46285(18) 0.53346(12) 0.21896(16) 0.0571(6) Uani 1 1 d . . . . .
H44 H 0.3985 0.5407 0.2232 0.069 Uiso 1 1 calc R . . . .
C36 C 0.91715(16) 0.52046(12) 0.66576(15) 0.0524(5) Uani 1 1 d . . . . .
C34 C 0.88464(18) 0.52627(13) 0.81584(15) 0.0594(6) Uani 1 1 d . . . . .
C43 C 0.47937(19) 0.54930(12) 0.13518(15) 0.0581(6) Uani 1 1 d . . . . .
C27 C 0.83802(17) 0.38035(11) 0.51046(16) 0.0553(6) Uani 1 1 d . . . . .
H27 H 0.8818 0.3528 0.5583 0.066 Uiso 1 1 calc R . . . .
C28 C 0.79962(18) 0.35623(11) 0.41951(16) 0.0565(6) Uani 1 1 d . . . . .
H28 H 0.8172 0.3125 0.4040 0.068 Uiso 1 1 calc R . . . .
C46 C 0.75082(18) 0.50239(12) 0.19797(17) 0.0598(6) Uani 1 1 d . . . . .
H46A H 0.8013 0.5204 0.2547 0.090 Uiso 1 1 calc GR . . . .
H46B H 0.7544 0.5263 0.1414 0.090 Uiso 1 1 calc GR . . . .
H46C H 0.7627 0.4541 0.1920 0.090 Uiso 1 1 calc GR . . . .
C19 C 0.8512(2) 0.66375(12) 0.20932(16) 0.0573(6) Uani 1 1 d . . . . .
C22 C 0.58942(18) 0.70922(13) 0.20103(16) 0.0624(6) Uani 1 1 d . . . . .
H22A H 0.5584 0.6829 0.2395 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.5631 0.6944 0.1346 0.094 Uiso 1 1 calc GR . . . .
H22C H 0.5747 0.7573 0.2051 0.094 Uiso 1 1 calc GR . . . .
C9 C 0.7078(2) 0.69833(12) 0.78712(15) 0.0612(6) Uani 1 1 d . . . . .
H9 H 0.7631 0.6950 0.8439 0.073 Uiso 1 1 calc R . . . .
C35 C 0.93432(18) 0.54845(13) 0.75543(16) 0.0620(6) Uani 1 1 d . . . . .
H35 H 0.9815 0.5839 0.7759 0.074 Uiso 1 1 calc R . . . .
C20 C 0.90198(19) 0.67840(13) 0.30243(17) 0.0617(6) Uani 1 1 d . . . . .
H20 H 0.9718 0.6717 0.3253 0.074 Uiso 1 1 calc R . . . .
C48 C 0.51151(18) 0.49137(13) 0.38587(17) 0.0605(6) Uani 1 1 d . . . . .
H48A H 0.5355 0.4459 0.4081 0.091 Uiso 1 1 calc GR . . . .
H48B H 0.4394 0.4933 0.3718 0.091 Uiso 1 1 calc GR . . . .
H48C H 0.5436 0.5244 0.4355 0.091 Uiso 1 1 calc GR . . . .
C11 C 0.5372(2) 0.68195(13) 0.70494(18) 0.0673(7) Uani 1 1 d . . . . .
H11 H 0.4735 0.6674 0.7042 0.081 Uiso 1 1 calc R . . . .
C13 C 0.82442(18) 0.74443(13) 0.70736(17) 0.0658(7) Uani 1 1 d . . . . .
H13A H 0.8697 0.7446 0.7731 0.099 Uiso 1 1 calc GR . . . .
H13B H 0.8220 0.7897 0.6800 0.099 Uiso 1 1 calc GR . . . .
H13C H 0.8482 0.7120 0.6698 0.099 Uiso 1 1 calc GR . . . .
C10 C 0.6156(2) 0.67693(13) 0.78839(17) 0.0676(7) Uani 1 1 d . . . . .
C37 C 0.7235(2) 0.38819(12) 0.6652(2) 0.0719(7) Uani 1 1 d . . . . .
H37A H 0.6908 0.3820 0.7133 0.108 Uiso 1 1 calc GR . . . .
H37B H 0.7570 0.3462 0.6585 0.108 Uiso 1 1 calc GR . . . .
H37C H 0.6737 0.3998 0.6041 0.108 Uiso 1 1 calc GR . . . .
C24 C 0.91682(19) 0.71887(15) 0.46583(17) 0.0728(8) Uani 1 1 d . . . . .
H24A H 0.9083 0.7667 0.4785 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.9870 0.7098 0.4755 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.8947 0.6908 0.5093 0.109 Uiso 1 1 calc GR . . . .
C15 C 0.46058(19) 0.70865(15) 0.53142(18) 0.0734(7) Uani 1 1 d . . . . .
H15A H 0.4503 0.7548 0.5063 0.110 Uiso 1 1 calc GR . . . .
H15B H 0.4009 0.6933 0.5444 0.110 Uiso 1 1 calc GR . . . .
H15C H 0.4738 0.6786 0.4845 0.110 Uiso 1 1 calc GR . . . .
C47 C 0.3973(2) 0.57879(16) 0.05199(18) 0.0849(9) Uani 1 1 d . . . . .
H47A H 0.4218 0.5856 -0.0017 0.127 Uiso 1 1 calc GR . . . .
H47B H 0.3762 0.6222 0.0707 0.127 Uiso 1 1 calc GR . . . .
H47C H 0.3408 0.5476 0.0332 0.127 Uiso 1 1 calc GR . . . .
C38 C 0.9013(2) 0.55847(17) 0.91212(17) 0.0868(9) Uani 1 1 d . . . . .
H38A H 0.8597 0.5359 0.9440 0.130 Uiso 1 1 calc R . . . .
H38B H 0.9713 0.5539 0.9510 0.130 Uiso 1 1 calc R . . . .
H38C H 0.8837 0.6065 0.9037 0.130 Uiso 1 1 calc R . . . .
C23 C 0.9039(2) 0.63528(16) 0.1446(2) 0.0855(9) Uani 1 1 d . . . . .
H23A H 0.9190 0.5875 0.1596 0.128 Uiso 1 1 calc GR . . . .
H23B H 0.9658 0.6602 0.1540 0.128 Uiso 1 1 calc GR . . . .
H23C H 0.8612 0.6397 0.0782 0.128 Uiso 1 1 calc GR . . . .
C39 C 0.9746(2) 0.54605(16) 0.60402(19) 0.0773(8) Uani 1 1 d . . . . .
H39A H 0.9283 0.5594 0.5419 0.116 Uiso 1 1 calc GR . . . .
H39B H 1.0184 0.5103 0.5954 0.116 Uiso 1 1 calc GR . . . .
H39C H 1.0145 0.5852 0.6345 0.116 Uiso 1 1 calc GR . . . .
C14 C 0.6014(3) 0.64963(19) 0.8780(2) 0.1090(12) Uani 1 1 d . . . . .
H14A H 0.6522 0.6154 0.9063 0.163 Uiso 1 1 calc GR . . . .
H14B H 0.5354 0.6292 0.8623 0.163 Uiso 1 1 calc GR . . . .
H14C H 0.6074 0.6866 0.9233 0.163 Uiso 1 1 calc GR . . . .


_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
Na1 N1 2.3585(17) . ?
Na1 N3 2.3674(16) . ?
Na1 C7 2.975(2) . ?
Na1 C31 3.042(2) . ?
Na1 C8 2.823(2) . ?
Na1 C32 3.088(2) . ?
Na1 C33 3.114(2) . ?
Na1 C36 3.084(2) . ?
Na1 C34 3.116(2) . ?
Na1 C9 3.053(2) . ?
Na1 C35 3.099(3) . ?
N2 N1 1.319(2) . ?
N2 N3 1.300(2) . ?
N1 C1 1.392(2) . ?
N3 C25 1.401(2) . ?
C25 C30 1.409(3) . ?
C25 C26 1.407(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.419(2) . ?
C6 C16 1.493(3) . ?
C6 C5 1.399(3) . ?
C16 C17 1.397(3) . ?
C16 C21 1.390(3) . ?
C2 C7 1.488(3) . ?
C2 C3 1.384(3) . ?
C30 C40 1.490(3) . ?
C30 C29 1.399(3) . ?
C40 C41 1.405(3) . ?
C40 C45 1.401(3) . ?
C7 C8 1.405(3) . ?
C7 C12 1.396(3) . ?
C41 C42 1.383(3) . ?
C41 C46 1.504(3) . ?
C26 C31 1.500(3) . ?
C26 C27 1.384(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(3) . ?
C31 C32 1.391(3) . ?
C31 C36 1.400(3) . ?
C17 C18 1.394(3) . ?
C17 C22 1.497(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.370(3) . ?
C45 C44 1.385(3) . ?
C45 C48 1.504(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.502(3) . ?
C4 H4 0.9500 . ?
C32 C33 1.391(3) . ?
C32 C37 1.505(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(3) . ?
C21 C20 1.381(3) . ?
C21 C24 1.506(3) . ?
C12 C11 1.383(3) . ?
C12 C15 1.505(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.377(3) . ?
C36 C35 1.390(3) . ?
C36 C39 1.504(3) . ?
C34 C35 1.385(3) . ?
C34 C38 1.513(3) . ?
C43 C47 1.514(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(3) . ?
C28 H28 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C19 C20 1.367(3) . ?
C19 C23 1.510(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.387(4) . ?
C35 H35 0.9500 . ?
C20 H20 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.375(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 C14 1.511(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N1 Na1 N3 52.96(5) . . ?
N1 Na1 C7 58.61(5) . . ?
N1 Na1 C31 104.82(6) . . ?
N1 Na1 C8 77.22(6) . . ?
N1 Na1 C32 128.25(6) . . ?
N1 Na1 C33 150.32(7) . . ?
N1 Na1 C36 99.05(6) . . ?
N1 Na1 C34 140.32(8) . . ?
N1 Na1 C9 103.24(6) . . ?
N1 Na1 C35 114.68(7) . . ?
N3 Na1 C7 110.87(6) . . ?
N3 Na1 C31 57.13(5) . . ?
N3 Na1 C8 128.89(6) . . ?
N3 Na1 C32 76.12(6) . . ?
N3 Na1 C33 101.23(6) . . ?
N3 Na1 C36 66.88(6) . . ?
N3 Na1 C34 110.16(7) . . ?
N3 Na1 C9 155.79(7) . . ?
N3 Na1 C35 92.67(7) . . ?
C7 Na1 C31 158.51(7) . . ?
C7 Na1 C32 173.00(6) . . ?
C7 Na1 C33 147.22(6) . . ?
C7 Na1 C36 135.64(7) . . ?
C7 Na1 C34 128.48(7) . . ?
C7 Na1 C9 47.04(6) . . ?
C7 Na1 C35 124.63(7) . . ?
C31 Na1 C32 26.21(6) . . ?
C31 Na1 C33 45.90(6) . . ?
C31 Na1 C36 26.41(6) . . ?
C31 Na1 C34 54.21(6) . . ?
C31 Na1 C9 138.83(7) . . ?
C31 Na1 C35 46.13(6) . . ?
C8 Na1 C7 27.90(6) . . ?
C8 Na1 C31 143.50(7) . . ?
C8 Na1 C32 146.63(7) . . ?
C8 Na1 C33 121.89(7) . . ?
C8 Na1 C36 117.26(7) . . ?
C8 Na1 C34 100.67(7) . . ?
C8 Na1 C9 26.97(6) . . ?
C8 Na1 C35 99.13(7) . . ?
C32 Na1 C33 25.92(6) . . ?
C32 Na1 C34 46.09(6) . . ?
C32 Na1 C35 53.15(7) . . ?
C33 Na1 C34 25.73(7) . . ?
C36 Na1 C32 46.02(6) . . ?
C36 Na1 C33 53.01(6) . . ?
C36 Na1 C34 46.06(6) . . ?
C36 Na1 C35 25.97(6) . . ?
C9 Na1 C32 126.06(7) . . ?
C9 Na1 C33 100.19(7) . . ?
C9 Na1 C36 119.37(7) . . ?
C9 Na1 C34 85.17(7) . . ?
C9 Na1 C35 94.57(7) . . ?
C35 Na1 C33 44.90(7) . . ?
C35 Na1 C34 25.74(6) . . ?
N3 N2 N1 107.11(13) . . ?
N2 N1 Na1 99.58(10) . . ?
N2 N1 C1 120.61(15) . . ?
C1 N1 Na1 138.66(12) . . ?
N2 N3 Na1 99.75(10) . . ?
N2 N3 C25 120.37(15) . . ?
C25 N3 Na1 139.04(12) . . ?
N3 C25 C30 127.08(17) . . ?
N3 C25 C26 112.87(16) . . ?
C26 C25 C30 119.49(17) . . ?
N1 C1 C6 130.02(16) . . ?
N1 C1 C2 111.50(15) . . ?
C6 C1 C2 118.43(16) . . ?
C1 C6 C16 125.75(16) . . ?
C5 C6 C1 118.31(17) . . ?
C5 C6 C16 115.71(17) . . ?
C17 C16 C6 120.24(18) . . ?
C21 C16 C6 119.73(17) . . ?
C21 C16 C17 119.56(18) . . ?
C1 C2 C7 119.61(16) . . ?
C3 C2 C1 120.70(17) . . ?
C3 C2 C7 119.68(17) . . ?
C25 C30 C40 124.82(16) . . ?
C29 C30 C25 117.68(18) . . ?
C29 C30 C40 117.29(17) . . ?
C41 C40 C30 119.86(18) . . ?
C45 C40 C30 120.67(18) . . ?
C45 C40 C41 119.13(19) . . ?
C2 C7 Na1 108.64(11) . . ?
C8 C7 Na1 70.01(11) . . ?
C8 C7 C2 120.06(18) . . ?
C12 C7 Na1 90.64(13) . . ?
C12 C7 C2 120.81(18) . . ?
C12 C7 C8 119.13(19) . . ?
C40 C41 C46 121.10(19) . . ?
C42 C41 C40 119.2(2) . . ?
C42 C41 C46 119.7(2) . . ?
C25 C26 C31 117.89(16) . . ?
C27 C26 C25 119.96(18) . . ?
C27 C26 C31 121.89(18) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.65(19) . . ?
C4 C5 H5 118.7 . . ?
C26 C31 Na1 108.29(12) . . ?
C32 C31 Na1 78.74(12) . . ?
C32 C31 C26 118.73(19) . . ?
C32 C31 C36 119.66(19) . . ?
C36 C31 Na1 78.45(13) . . ?
C36 C31 C26 121.37(19) . . ?
C16 C17 C22 120.55(19) . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 C22 120.90(19) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 C30 122.52(19) . . ?
C28 C29 H29 118.7 . . ?
C40 C45 C48 121.74(19) . . ?
C44 C45 C40 119.1(2) . . ?
C44 C45 C48 119.2(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.85(18) . . ?
C4 C3 H3 119.6 . . ?
C7 C8 Na1 82.10(11) . . ?
C7 C8 C13 120.73(19) . . ?
C9 C8 Na1 85.79(13) . . ?
C9 C8 C7 118.9(2) . . ?
C9 C8 C13 120.3(2) . . ?
C13 C8 Na1 100.40(14) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 118.92(18) . . ?
C3 C4 H4 120.5 . . ?
C31 C32 Na1 75.05(11) . . ?
C31 C32 C37 121.1(2) . . ?
C33 C32 Na1 78.07(13) . . ?
C33 C32 C31 119.4(2) . . ?
C33 C32 C37 119.5(2) . . ?
C37 C32 Na1 115.85(15) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 C41 122.5(2) . . ?
C43 C42 H42 118.7 . . ?
C16 C21 C24 120.63(19) . . ?
C20 C21 C16 119.4(2) . . ?
C20 C21 C24 120.0(2) . . ?
C7 C12 C15 119.9(2) . . ?
C11 C12 C7 119.6(2) . . ?
C11 C12 C15 120.4(2) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 C17 122.5(2) . . ?
C19 C18 H18 118.8 . . ?
Na1 C33 H33 118.5 . . ?
C32 C33 Na1 76.01(12) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 Na1 77.21(14) . . ?
C34 C33 C32 121.9(2) . . ?
C34 C33 H33 119.0 . . ?
C45 C44 H44 118.6 . . ?
C43 C44 C45 122.7(2) . . ?
C43 C44 H44 118.6 . . ?
C31 C36 Na1 75.14(12) . . ?
C31 C36 C39 121.3(2) . . ?
C35 C36 Na1 77.63(14) . . ?
C35 C36 C31 119.3(2) . . ?
C35 C36 C39 119.4(2) . . ?
C39 C36 Na1 117.63(17) . . ?
C33 C34 Na1 77.06(13) . . ?
C33 C34 C38 120.6(2) . . ?
C35 C34 Na1 76.46(14) . . ?
C35 C34 C33 117.8(2) . . ?
C35 C34 C38 121.7(3) . . ?
C38 C34 Na1 116.28(17) . . ?
C42 C43 C47 121.8(2) . . ?
C44 C43 C42 117.4(2) . . ?
C44 C43 C47 120.8(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27 119.5 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.33(19) . . ?
C27 C28 H28 120.3 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C18 C19 C23 121.7(2) . . ?
C20 C19 C18 117.2(2) . . ?
C20 C19 C23 121.0(2) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Na1 C9 H9 110.7 . . ?
C8 C9 Na1 67.23(11) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 Na1 92.66(14) . . ?
C10 C9 C8 122.4(2) . . ?
C10 C9 H9 118.8 . . ?
Na1 C35 H35 117.4 . . ?
C36 C35 Na1 76.40(14) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 Na1 77.80(14) . . ?
C34 C35 C36 121.9(2) . . ?
C34 C35 H35 119.0 . . ?
C21 C20 H20 118.6 . . ?
C19 C20 C21 122.8(2) . . ?
C19 C20 H20 118.6 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C12 C11 H11 118.7 . . ?
C10 C11 C12 122.5(2) . . ?
C10 C11 H11 118.7 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C10 C14 121.5(3) . . ?
C11 C10 C9 117.4(2) . . ?
C11 C10 C14 121.2(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Na1 N1 C1 C6 156.40(16) . . . . ?
Na1 N1 C1 C2 -21.0(3) . . . . ?
Na1 N3 C25 C30 147.26(17) . . . . ?
Na1 N3 C25 C26 -24.0(3) . . . . ?
Na1 C7 C8 C9 -80.71(18) . . . . ?
Na1 C7 C8 C13 97.44(19) . . . . ?
Na1 C7 C12 C11 69.1(2) . . . . ?
Na1 C7 C12 C15 -108.6(2) . . . . ?
Na1 C31 C32 C33 -66.69(18) . . . . ?
Na1 C31 C32 C37 111.5(2) . . . . ?
Na1 C31 C36 C35 66.3(2) . . . . ?
Na1 C31 C36 C39 -113.6(2) . . . . ?
Na1 C8 C9 C10 -78.1(2) . . . . ?
Na1 C32 C33 C34 -64.9(2) . . . . ?
Na1 C33 C34 C35 -66.9(2) . . . . ?
Na1 C33 C34 C38 113.1(2) . . . . ?
Na1 C36 C35 C34 66.0(2) . . . . ?
Na1 C34 C35 C36 -65.3(2) . . . . ?
Na1 C9 C10 C11 -64.1(2) . . . . ?
Na1 C9 C10 C14 116.3(2) . . . . ?
N2 N1 C1 C6 -8.5(3) . . . . ?
N2 N1 C1 C2 174.15(16) . . . . ?
N2 N3 C25 C30 -45.7(3) . . . . ?
N2 N3 C25 C26 143.01(18) . . . . ?
N1 N2 N3 Na1 -7.22(15) . . . . ?
N1 N2 N3 C25 -178.65(16) . . . . ?
N1 C1 C6 C16 -7.1(3) . . . . ?
N1 C1 C6 C5 178.67(19) . . . . ?
N1 C1 C2 C7 3.1(3) . . . . ?
N1 C1 C2 C3 -178.54(18) . . . . ?
N3 N2 N1 Na1 7.25(15) . . . . ?
N3 N2 N1 C1 177.18(16) . . . . ?
N3 C25 C30 C40 1.8(3) . . . . ?
N3 C25 C30 C29 -172.80(19) . . . . ?
N3 C25 C26 C31 -0.2(3) . . . . ?
N3 C25 C26 C27 174.18(19) . . . . ?
C25 C30 C40 C41 122.0(2) . . . . ?
C25 C30 C40 C45 -64.8(3) . . . . ?
C25 C30 C29 C28 0.5(3) . . . . ?
C25 C26 C31 Na1 12.8(2) . . . . ?
C25 C26 C31 C32 99.8(2) . . . . ?
C25 C26 C31 C36 -74.6(3) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C1 C6 C16 C17 111.5(2) . . . . ?
C1 C6 C16 C21 -76.4(3) . . . . ?
C1 C6 C5 C4 1.6(3) . . . . ?
C1 C2 C7 Na1 7.6(2) . . . . ?
C1 C2 C7 C8 84.7(2) . . . . ?
C1 C2 C7 C12 -94.9(2) . . . . ?
C1 C2 C3 C4 -0.7(3) . . . . ?
C6 C1 C2 C7 -174.64(17) . . . . ?
C6 C1 C2 C3 3.8(3) . . . . ?
C6 C16 C17 C18 172.19(18) . . . . ?
C6 C16 C17 C22 -7.9(3) . . . . ?
C6 C16 C21 C20 -172.4(2) . . . . ?
C6 C16 C21 C24 6.3(3) . . . . ?
C6 C5 C4 C3 1.4(3) . . . . ?
C16 C6 C5 C4 -173.12(19) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C16 C21 C20 C19 -0.2(4) . . . . ?
C2 C1 C6 C16 170.07(18) . . . . ?
C2 C1 C6 C5 -4.1(3) . . . . ?
C2 C7 C8 Na1 -100.52(16) . . . . ?
C2 C7 C8 C9 178.77(18) . . . . ?
C2 C7 C8 C13 -3.1(3) . . . . ?
C2 C7 C12 C11 -178.64(19) . . . . ?
C2 C7 C12 C15 3.6(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C30 C25 C26 C31 -172.20(18) . . . . ?
C30 C25 C26 C27 2.1(3) . . . . ?
C30 C40 C41 C42 172.93(18) . . . . ?
C30 C40 C41 C46 -7.9(3) . . . . ?
C30 C40 C45 C44 -172.77(18) . . . . ?
C30 C40 C45 C48 6.7(3) . . . . ?
C30 C29 C28 C27 1.0(4) . . . . ?
C40 C30 C29 C28 -174.5(2) . . . . ?
C40 C41 C42 C43 0.1(3) . . . . ?
C40 C45 C44 C43 -0.3(3) . . . . ?
C7 C2 C3 C4 177.65(19) . . . . ?
C7 C8 C9 Na1 78.57(16) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C12 C11 C10 -0.8(4) . . . . ?
C41 C40 C45 C44 0.5(3) . . . . ?
C41 C40 C45 C48 -179.97(19) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C41 C42 C43 C47 179.1(2) . . . . ?
C26 C25 C30 C40 172.55(19) . . . . ?
C26 C25 C30 C29 -2.0(3) . . . . ?
C26 C31 C32 Na1 -104.82(17) . . . . ?
C26 C31 C32 C33 -171.51(18) . . . . ?
C26 C31 C32 C37 6.7(3) . . . . ?
C26 C31 C36 Na1 104.51(18) . . . . ?
C26 C31 C36 C35 170.8(2) . . . . ?
C26 C31 C36 C39 -9.1(3) . . . . ?
C26 C27 C28 C29 -0.9(4) . . . . ?
C5 C6 C16 C17 -74.2(2) . . . . ?
C5 C6 C16 C21 97.9(2) . . . . ?
C31 C26 C27 C28 173.4(2) . . . . ?
C31 C32 C33 Na1 65.08(18) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C31 C36 C35 Na1 -64.92(19) . . . . ?
C31 C36 C35 C34 1.1(4) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C17 C16 C21 C24 178.5(2) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C17 C18 C19 C23 177.8(2) . . . . ?
C29 C30 C40 C41 -63.4(3) . . . . ?
C29 C30 C40 C45 109.8(2) . . . . ?
C45 C40 C41 C42 -0.4(3) . . . . ?
C45 C40 C41 C46 178.79(19) . . . . ?
C45 C44 C43 C42 0.0(3) . . . . ?
C45 C44 C43 C47 -179.0(2) . . . . ?
C3 C2 C7 Na1 -170.86(15) . . . . ?
C3 C2 C7 C8 -93.7(2) . . . . ?
C3 C2 C7 C12 86.7(2) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
C8 C7 C12 C15 -176.0(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C8 C9 C10 C14 -179.1(2) . . . . ?
C32 C31 C36 Na1 -69.78(18) . . . . ?
C32 C31 C36 C35 -3.5(3) . . . . ?
C32 C31 C36 C39 176.6(2) . . . . ?
C32 C33 C34 Na1 64.3(2) . . . . ?
C32 C33 C34 C35 -2.6(3) . . . . ?
C32 C33 C34 C38 177.4(2) . . . . ?
C21 C16 C17 C18 0.1(3) . . . . ?
C21 C16 C17 C22 179.97(19) . . . . ?
C12 C7 C8 Na1 79.10(17) . . . . ?
C12 C7 C8 C9 -1.6(3) . . . . ?
C12 C7 C8 C13 176.54(19) . . . . ?
C12 C11 C10 C9 -0.3(4) . . . . ?
C12 C11 C10 C14 179.2(3) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C33 C34 C35 Na1 67.2(2) . . . . ?
C33 C34 C35 C36 1.9(4) . . . . ?
C36 C31 C32 Na1 69.62(18) . . . . ?
C36 C31 C32 C33 2.9(3) . . . . ?
C36 C31 C32 C37 -178.9(2) . . . . ?
C27 C26 C31 Na1 -161.38(18) . . . . ?
C27 C26 C31 C32 -74.4(3) . . . . ?
C27 C26 C31 C36 111.2(3) . . . . ?
C46 C41 C42 C43 -179.1(2) . . . . ?
C22 C17 C18 C19 -179.5(2) . . . . ?
C48 C45 C44 C43 -179.8(2) . . . . ?
C13 C8 C9 Na1 -99.60(19) . . . . ?
C13 C8 C9 C10 -177.7(2) . . . . ?
C37 C32 C33 Na1 -113.1(2) . . . . ?
C37 C32 C33 C34 -178.0(2) . . . . ?
C24 C21 C20 C19 -178.8(2) . . . . ?
C15 C12 C11 C10 176.9(2) . . . . ?
C38 C34 C35 Na1 -112.7(2) . . . . ?
C38 C34 C35 C36 -178.0(2) . . . . ?
C23 C19 C20 C21 -177.9(2) . . . . ?
C39 C36 C35 Na1 114.9(2) . . . . ?
C39 C36 C35 C34 -179.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_data4
_database_code_depnum_ccdc_archive 'CCDC 1838341'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_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            '[Rb(N3Dmp2)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 N3 Rb'
_chemical_formula_sum            'C48 H50 N3 Rb'
_chemical_formula_weight         754.38
_chemical_absolute_configuration ?
_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 0.0033 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1579(18)
_cell_length_b                   15.707(2)
_cell_length_c                   11.9335(18)
_cell_angle_alpha                90
_cell_angle_beta                 100.237(7)
_cell_angle_gamma                90
_cell_volume                     2058.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6506
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1511 before and 0.0758 after correction. The Ratio of minimum to maximum transmission is 0.9164. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29557
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         3.046
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                6000
_reflns_number_total             8392
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.009(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      0.924
_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)+(0.0095P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.991(6)
 0.009(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C18(H18), C9(H9), C4(H4), C29(H29), C11(H11), C27(H27), C28(H28),
 C5(H5), C44(H44), C3(H3), C42(H42), C35(H35), C33(H33)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C46(H46A,H46B,
 H46C), C39(H39A,H39B,H39C), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C), C24(H24A,
 H24B,H24C), C14(H14A,H14B,H14C), C47(H47A,H47B,H47C), C38(H38A,H38B,H38C),
 C23(H23A,H23B,H23C)
;
_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
Rb1 Rb 0.80524(4) 0.74906(3) 0.89800(3) 0.03993(13) Uani 1 1 d . . . . .
N3 N 0.8213(3) 0.61411(18) 0.7438(2) 0.0224(7) Uani 1 1 d . . . . .
N1 N 0.6600(3) 0.60396(18) 0.8171(2) 0.0236(7) Uani 1 1 d . . . . .
N2 N 0.7241(3) 0.56783(18) 0.7462(2) 0.0224(7) Uani 1 1 d . . . . .
C17 C 0.4638(4) 0.5800(3) 0.5471(4) 0.0311(11) Uani 1 1 d . . . . .
C20 C 0.5298(4) 0.4232(3) 0.4723(4) 0.0368(13) Uani 1 1 d . . . . .
H20 H 0.5508 0.3689 0.4466 0.044 Uiso 1 1 calc R . . . .
C25 C 0.9031(4) 0.5854(3) 0.6752(3) 0.0222(10) Uani 1 1 d . . . . .
C21 C 0.5187(4) 0.4330(3) 0.5852(4) 0.0273(11) Uani 1 1 d . . . . .
C16 C 0.4865(4) 0.5123(3) 0.6233(3) 0.0252(10) Uani 1 1 d . . . . .
C18 C 0.4788(5) 0.5674(3) 0.4344(4) 0.0426(14) Uani 1 1 d . . . . .
H18 H 0.4661 0.6140 0.3828 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5112(5) 0.4898(4) 0.3961(4) 0.0412(13) Uani 1 1 d . . . . .
C6 C 0.4661(4) 0.5232(2) 0.7421(3) 0.0244(10) Uani 1 1 d . . . . .
C22 C 0.4240(5) 0.6642(3) 0.5853(4) 0.0508(13) Uani 1 1 d . . . . .
H22A H 0.3494 0.6569 0.6171 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.4081 0.7032 0.5202 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.4883 0.6878 0.6437 0.076 Uiso 1 1 calc GR . . . .
C9 C 0.6517(4) 0.7637(3) 1.1177(3) 0.0381(11) Uani 1 1 d . . . . .
H9 H 0.6360 0.8224 1.1283 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3232(4) 0.5075(3) 0.8731(4) 0.0370(12) Uani 1 1 d . . . . .
H4 H 0.2482 0.4862 0.8887 0.044 Uiso 1 1 calc R . . . .
C29 C 1.0318(4) 0.4857(2) 0.5972(3) 0.0273(9) Uani 1 1 d . . . . .
H29 H 1.0586 0.4290 0.5892 0.033 Uiso 1 1 calc R . . . .
C7 C 0.5951(4) 0.6319(2) 1.0201(3) 0.0245(9) Uani 1 1 d . . . . .
C30 C 0.9434(4) 0.5003(2) 0.6643(3) 0.0218(9) Uani 1 1 d . . . . .
C13 C 0.4649(4) 0.7628(3) 0.9662(4) 0.0523(13) Uani 1 1 d . . . . .
H13A H 0.4653 0.8230 0.9881 0.078 Uiso 1 1 calc GR . . . .
H13B H 0.3890 0.7362 0.9787 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.4711 0.7584 0.8855 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.7751(4) 0.6416(3) 1.1647(3) 0.0376(11) Uani 1 1 d . . . . .
H11 H 0.8452 0.6154 1.2079 0.045 Uiso 1 1 calc R . . . .
C2 C 0.5122(4) 0.5825(2) 0.9330(3) 0.0236(9) Uani 1 1 d . . . . .
C15 C 0.7239(4) 0.5011(3) 1.0676(4) 0.0412(12) Uani 1 1 d . . . . .
H15A H 0.6518 0.4668 1.0731 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.7920 0.4827 1.1262 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.7455 0.4935 0.9922 0.062 Uiso 1 1 calc GR . . . .
C1 C 0.5487(3) 0.5664(2) 0.8267(3) 0.0223(9) Uani 1 1 d . . . . .
C27 C 1.0466(4) 0.6336(3) 0.5567(3) 0.0306(10) Uani 1 1 d . . . . .
H27 H 1.0821 0.6788 0.5209 0.037 Uiso 1 1 calc R . . . .
C45 C 0.8579(4) 0.3538(2) 0.6691(3) 0.0297(10) Uani 1 1 d . . . . .
C28 C 1.0820(4) 0.5501(3) 0.5423(3) 0.0336(10) Uani 1 1 d . . . . .
H28 H 1.1399 0.5376 0.4951 0.040 Uiso 1 1 calc R . . . .
C46 C 0.9868(4) 0.4993(3) 0.9171(3) 0.0337(10) Uani 1 1 d . . . . .
H46A H 0.9223 0.5395 0.9266 0.050 Uiso 1 1 calc GR . . . .
H46B H 1.0457 0.5275 0.8776 0.050 Uiso 1 1 calc GR . . . .
H46C H 1.0282 0.4796 0.9920 0.050 Uiso 1 1 calc GR . . . .
C41 C 0.9318(4) 0.4239(2) 0.8477(3) 0.0277(10) Uani 1 1 d . . . . .
C10 C 0.7528(4) 0.7270(3) 1.1824(3) 0.0377(13) Uani 1 1 d . . . . .
C5 C 0.3566(4) 0.4945(3) 0.7676(3) 0.0320(10) Uani 1 1 d . . . . .
H5 H 0.3022 0.4647 0.7107 0.038 Uiso 1 1 calc R . . . .
C44 C 0.8382(4) 0.2804(2) 0.7293(4) 0.0388(11) Uani 1 1 d . . . . .
H44 H 0.8065 0.2312 0.6882 0.047 Uiso 1 1 calc R . . . .
C12 C 0.6971(4) 0.5933(3) 1.0852(3) 0.0305(10) Uani 1 1 d . . . . .
C8 C 0.5721(4) 0.7180(2) 1.0374(3) 0.0297(10) Uani 1 1 d . . . . .
C40 C 0.9058(4) 0.4262(2) 0.7281(3) 0.0266(9) Uani 1 1 d . . . . .
C3 C 0.4014(4) 0.5521(3) 0.9544(3) 0.0313(10) Uani 1 1 d . . . . .
H3 H 0.3793 0.5623 1.0265 0.038 Uiso 1 1 calc R . . . .
C26 C 0.9593(4) 0.6514(2) 0.6234(3) 0.0225(9) Uani 1 1 d . . . . .
C31 C 0.9299(3) 0.7412(3) 0.6469(3) 0.0230(8) Uani 1 1 d . . . . .
C39 C 1.1408(3) 0.7586(3) 0.7665(3) 0.0393(10) Uani 1 1 d . . . . .
H39A H 1.1351 0.6995 0.7914 0.059 Uiso 1 1 calc GR . . . .
H39B H 1.1768 0.7938 0.8317 0.059 Uiso 1 1 calc GR . . . .
H39C H 1.1920 0.7612 0.7079 0.059 Uiso 1 1 calc GR . . . .
C48 C 0.8276(4) 0.3528(3) 0.5402(3) 0.0384(11) Uani 1 1 d . . . . .
H48A H 0.7971 0.4089 0.5126 0.058 Uiso 1 1 calc GR . . . .
H48B H 0.7651 0.3097 0.5153 0.058 Uiso 1 1 calc GR . . . .
H48C H 0.9011 0.3392 0.5094 0.058 Uiso 1 1 calc GR . . . .
C42 C 0.9102(4) 0.3497(3) 0.9040(4) 0.0369(11) Uani 1 1 d . . . . .
H42 H 0.9283 0.3487 0.9849 0.044 Uiso 1 1 calc R . . . .
C37 C 0.7218(4) 0.7253(3) 0.5236(3) 0.0391(12) Uani 1 1 d . . . . .
H37A H 0.6868 0.6828 0.5685 0.059 Uiso 1 1 calc GR . . . .
H37B H 0.7603 0.6965 0.4663 0.059 Uiso 1 1 calc GR . . . .
H37C H 0.6573 0.7631 0.4855 0.059 Uiso 1 1 calc GR . . . .
C35 C 0.9830(4) 0.8737(3) 0.7455(3) 0.0314(10) Uani 1 1 d . . . . .
H35 H 1.0408 0.9070 0.7950 0.038 Uiso 1 1 calc R . . . .
C24 C 0.5427(4) 0.3593(3) 0.6667(3) 0.0400(11) Uani 1 1 d . . . . .
H24A H 0.6027 0.3761 0.7333 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.5743 0.3111 0.6288 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.4667 0.3427 0.6912 0.060 Uiso 1 1 calc GR . . . .
C32 C 0.8153(4) 0.7766(2) 0.6006(3) 0.0256(10) Uani 1 1 d . . . . .
C36 C 1.0152(4) 0.7914(2) 0.7182(3) 0.0259(10) Uani 1 1 d . . . . .
C43 C 0.8633(5) 0.2772(2) 0.8469(4) 0.0452(13) Uani 1 1 d . . . . .
C14 C 0.8383(5) 0.7795(3) 1.2678(4) 0.0583(16) Uani 1 1 d . . . . .
H14A H 0.8981 0.7419 1.3135 0.087 Uiso 1 1 calc GR . . . .
H14B H 0.7917 0.8095 1.3178 0.087 Uiso 1 1 calc GR . . . .
H14C H 0.8806 0.8210 1.2275 0.087 Uiso 1 1 calc GR . . . .
C34 C 0.8705(5) 0.9086(3) 0.7036(4) 0.0306(11) Uani 1 1 d . . . . .
C47 C 0.8450(7) 0.1954(3) 0.9101(5) 0.079(2) Uani 1 1 d . . . . .
H47A H 0.9125 0.1562 0.9061 0.119 Uiso 1 1 calc GR . . . .
H47B H 0.7680 0.1687 0.8750 0.119 Uiso 1 1 calc GR . . . .
H47C H 0.8427 0.2085 0.9900 0.119 Uiso 1 1 calc GR . . . .
C33 C 0.7884(4) 0.8597(3) 0.6297(3) 0.0339(11) Uani 1 1 d . . . . .
H33 H 0.7115 0.8834 0.5980 0.041 Uiso 1 1 calc R . . . .
C38 C 0.8382(5) 0.9974(3) 0.7367(4) 0.0486(13) Uani 1 1 d . . . . .
H38A H 0.8261 0.9974 0.8160 0.073 Uiso 1 1 calc GR . . . .
H38B H 0.7631 1.0159 0.6871 0.073 Uiso 1 1 calc GR . . . .
H38C H 0.9045 1.0365 0.7284 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.5230(6) 0.4767(5) 0.2722(4) 0.079(2) Uani 1 1 d . . . . .
H23A H 0.5983 0.4455 0.2686 0.118 Uiso 1 1 calc GR . . . .
H23B H 0.5254 0.5322 0.2351 0.118 Uiso 1 1 calc GR . . . .
H23C H 0.4530 0.4441 0.2332 0.118 Uiso 1 1 calc GR . . . .


_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
Rb1 N3 2.833(3) . ?
Rb1 N1 2.863(3) . ?
Rb1 C9 3.385(4) . ?
Rb1 C7 3.496(4) . ?
Rb1 C10 3.562(4) . ?
Rb1 C8 3.364(4) . ?
Rb1 C31 3.522(3) . ?
Rb1 C35 3.516(4) . ?
Rb1 C32 3.597(3) . ?
Rb1 C36 3.510(4) . ?
Rb1 C34 3.577(4) . ?
Rb1 C33 3.618(4) . ?
N3 N2 1.311(4) . ?
N3 C25 1.404(5) . ?
N1 N2 1.328(4) . ?
N1 C1 1.398(5) . ?
C17 C16 1.393(5) . ?
C17 C18 1.399(6) . ?
C17 C22 1.492(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(6) . ?
C20 C19 1.377(6) . ?
C25 C30 1.423(5) . ?
C25 C26 1.410(5) . ?
C21 C16 1.394(6) . ?
C21 C24 1.505(6) . ?
C16 C6 1.485(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(7) . ?
C19 C23 1.521(6) . ?
C6 C1 1.414(5) . ?
C6 C5 1.385(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C9 C8 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(5) . ?
C4 C3 1.375(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(5) . ?
C29 C28 1.377(5) . ?
C7 C2 1.483(5) . ?
C7 C12 1.397(5) . ?
C7 C8 1.398(5) . ?
C30 C40 1.492(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C8 1.512(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(6) . ?
C11 C12 1.394(5) . ?
C2 C1 1.422(5) . ?
C2 C3 1.390(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.501(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(5) . ?
C27 C26 1.392(5) . ?
C45 C44 1.396(5) . ?
C45 C40 1.394(5) . ?
C45 C48 1.515(5) . ?
C28 H28 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C41 1.510(5) . ?
C41 C40 1.406(5) . ?
C41 C42 1.388(5) . ?
C10 C14 1.510(6) . ?
C5 H5 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.382(6) . ?
C3 H3 0.9500 . ?
C26 C31 1.486(6) . ?
C31 C32 1.413(5) . ?
C31 C36 1.401(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C36 1.508(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.382(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C32 1.498(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(5) . ?
C35 C34 1.380(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 C33 1.397(5) . ?
C43 C47 1.522(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 C33 1.386(6) . ?
C34 C38 1.510(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C33 H33 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
N3 Rb1 N1 44.18(9) . . ?
N3 Rb1 C9 130.77(10) . . ?
N3 Rb1 C7 90.09(9) . . ?
N3 Rb1 C10 125.88(9) . . ?
N3 Rb1 C8 110.87(9) . . ?
N3 Rb1 C31 48.80(10) . . ?
N3 Rb1 C35 88.51(9) . . ?
N3 Rb1 C32 55.44(8) . . ?
N3 Rb1 C36 67.58(9) . . ?
N3 Rb1 C34 93.41(9) . . ?
N3 Rb1 C33 77.54(9) . . ?
N1 Rb1 C9 88.93(10) . . ?
N1 Rb1 C7 48.72(8) . . ?
N1 Rb1 C10 93.73(9) . . ?
N1 Rb1 C8 67.04(9) . . ?
N1 Rb1 C31 88.32(9) . . ?
N1 Rb1 C35 127.33(9) . . ?
N1 Rb1 C32 83.01(8) . . ?
N1 Rb1 C36 110.12(8) . . ?
N1 Rb1 C34 120.49(9) . . ?
N1 Rb1 C33 98.44(9) . . ?
C9 Rb1 C7 40.86(10) . . ?
C9 Rb1 C10 22.66(10) . . ?
C9 Rb1 C31 172.69(10) . . ?
C9 Rb1 C35 140.59(11) . . ?
C9 Rb1 C32 149.87(10) . . ?
C9 Rb1 C36 160.94(10) . . ?
C9 Rb1 C34 130.09(10) . . ?
C9 Rb1 C33 134.32(10) . . ?
C7 Rb1 C10 46.83(9) . . ?
C7 Rb1 C31 137.02(9) . . ?
C7 Rb1 C35 172.17(10) . . ?
C7 Rb1 C32 127.99(9) . . ?
C7 Rb1 C36 157.59(9) . . ?
C7 Rb1 C34 150.23(11) . . ?
C7 Rb1 C33 133.50(10) . . ?
C10 Rb1 C32 172.36(10) . . ?
C10 Rb1 C34 140.62(10) . . ?
C10 Rb1 C33 153.93(10) . . ?
C8 Rb1 C9 23.70(9) . . ?
C8 Rb1 C7 23.41(8) . . ?
C8 Rb1 C10 40.73(10) . . ?
C8 Rb1 C31 150.77(9) . . ?
C8 Rb1 C35 153.37(10) . . ?
C8 Rb1 C32 131.92(10) . . ?
C8 Rb1 C36 171.42(10) . . ?
C8 Rb1 C34 133.40(10) . . ?
C8 Rb1 C33 125.75(10) . . ?
C31 Rb1 C10 164.50(10) . . ?
C31 Rb1 C32 22.87(8) . . ?
C31 Rb1 C34 46.86(11) . . ?
C31 Rb1 C33 39.69(10) . . ?
C35 Rb1 C10 138.63(9) . . ?
C35 Rb1 C31 40.09(10) . . ?
C35 Rb1 C32 45.80(9) . . ?
C35 Rb1 C34 22.41(10) . . ?
C35 Rb1 C33 38.74(10) . . ?
C32 Rb1 C33 22.33(8) . . ?
C36 Rb1 C10 147.27(10) . . ?
C36 Rb1 C31 22.99(8) . . ?
C36 Rb1 C35 22.92(9) . . ?
C36 Rb1 C32 39.89(9) . . ?
C36 Rb1 C34 40.18(10) . . ?
C36 Rb1 C33 45.86(9) . . ?
C34 Rb1 C32 39.65(9) . . ?
C34 Rb1 C33 22.20(10) . . ?
N2 N3 Rb1 104.6(2) . . ?
N2 N3 C25 117.4(3) . . ?
C25 N3 Rb1 137.9(2) . . ?
N2 N1 Rb1 102.6(2) . . ?
N2 N1 C1 117.3(3) . . ?
C1 N1 Rb1 140.0(2) . . ?
N3 N2 N1 108.6(3) . . ?
C16 C17 C18 118.8(4) . . ?
C16 C17 C22 120.5(4) . . ?
C18 C17 C22 120.8(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 122.0(5) . . ?
N3 C25 C30 127.1(4) . . ?
N3 C25 C26 113.9(3) . . ?
C26 C25 C30 118.6(4) . . ?
C20 C21 C16 119.3(4) . . ?
C20 C21 C24 120.5(4) . . ?
C16 C21 C24 120.2(4) . . ?
C17 C16 C21 119.8(4) . . ?
C17 C16 C6 119.6(4) . . ?
C21 C16 C6 120.4(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.9(4) . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C23 120.7(5) . . ?
C18 C19 C20 118.2(4) . . ?
C18 C19 C23 121.1(5) . . ?
C1 C6 C16 123.1(4) . . ?
C5 C6 C16 117.6(4) . . ?
C5 C6 C1 119.2(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Rb1 C9 H9 107.5 . . ?
C10 C9 Rb1 85.9(2) . . ?
C10 C9 H9 118.9 . . ?
C10 C9 C8 122.1(4) . . ?
C8 C9 Rb1 77.3(2) . . ?
C8 C9 H9 118.9 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.3(4) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
C28 C29 C30 122.7(4) . . ?
C2 C7 Rb1 111.4(2) . . ?
C12 C7 Rb1 85.4(2) . . ?
C12 C7 C2 120.4(3) . . ?
C12 C7 C8 119.4(4) . . ?
C8 C7 Rb1 73.0(2) . . ?
C8 C7 C2 120.2(3) . . ?
C25 C30 C40 124.4(3) . . ?
C29 C30 C25 118.3(4) . . ?
C29 C30 C40 117.1(3) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
Rb1 C11 H11 118.4 . . ?
C10 C11 Rb1 74.6(2) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 Rb1 78.6(2) . . ?
C12 C11 H11 119.2 . . ?
C1 C2 C7 118.5(3) . . ?
C3 C2 C7 121.0(3) . . ?
C3 C2 C1 120.5(3) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
N1 C1 C6 128.3(3) . . ?
N1 C1 C2 113.4(3) . . ?
C6 C1 C2 117.9(3) . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.3(4) . . ?
C26 C27 H27 119.9 . . ?
C44 C45 C48 119.2(4) . . ?
C40 C45 C44 119.6(4) . . ?
C40 C45 C48 121.2(3) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
C40 C41 C46 121.8(3) . . ?
C42 C41 C46 118.8(3) . . ?
C42 C41 C40 119.4(4) . . ?
C9 C10 Rb1 71.4(2) . . ?
C9 C10 C11 118.1(4) . . ?
C9 C10 C14 120.5(4) . . ?
C11 C10 Rb1 83.4(2) . . ?
C11 C10 C14 121.4(4) . . ?
C14 C10 Rb1 113.5(3) . . ?
C6 C5 C4 122.7(4) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C45 C44 H44 118.9 . . ?
C43 C44 C45 122.1(4) . . ?
C43 C44 H44 118.9 . . ?
C7 C12 Rb1 72.2(2) . . ?
C7 C12 C15 120.3(4) . . ?
C11 C12 Rb1 79.5(2) . . ?
C11 C12 C7 119.4(4) . . ?
C11 C12 C15 120.3(4) . . ?
C15 C12 Rb1 117.7(3) . . ?
C9 C8 Rb1 79.0(2) . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 C13 119.5(4) . . ?
C7 C8 Rb1 83.6(2) . . ?
C7 C8 C13 121.0(4) . . ?
C13 C8 Rb1 104.9(2) . . ?
C45 C40 C30 119.8(3) . . ?
C45 C40 C41 118.9(3) . . ?
C41 C40 C30 120.8(3) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C25 C26 C31 119.0(3) . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 C31 119.9(3) . . ?
C26 C31 Rb1 109.1(2) . . ?
C32 C31 Rb1 81.5(2) . . ?
C32 C31 C26 121.0(3) . . ?
C36 C31 Rb1 78.0(2) . . ?
C36 C31 C26 120.0(3) . . ?
C36 C31 C32 119.0(4) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.5(4) . . ?
C43 C42 H42 118.8 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
Rb1 C35 H35 111.6 . . ?
C36 C35 Rb1 78.3(2) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 Rb1 81.3(3) . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.6(4) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C32 Rb1 75.60(18) . . ?
C31 C32 C37 120.7(3) . . ?
C37 C32 Rb1 113.6(2) . . ?
C33 C32 Rb1 79.7(2) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 C37 119.9(4) . . ?
C31 C36 Rb1 79.0(2) . . ?
C31 C36 C39 121.7(4) . . ?
C39 C36 Rb1 112.2(2) . . ?
C35 C36 Rb1 78.8(2) . . ?
C35 C36 C31 119.2(4) . . ?
C35 C36 C39 119.2(4) . . ?
C44 C43 C42 117.5(4) . . ?
C44 C43 C47 120.9(4) . . ?
C42 C43 C47 121.6(4) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C34 Rb1 76.3(2) . . ?
C35 C34 C33 117.8(4) . . ?
C35 C34 C38 121.1(4) . . ?
C33 C34 Rb1 80.6(2) . . ?
C33 C34 C38 121.1(4) . . ?
C38 C34 Rb1 113.1(3) . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Rb1 C33 H33 116.2 . . ?
C32 C33 Rb1 78.0(2) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 Rb1 77.3(2) . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Rb1 N3 N2 N1 0.9(3) . . . . ?
Rb1 N3 C25 C30 134.0(3) . . . . ?
Rb1 N3 C25 C26 -38.3(5) . . . . ?
Rb1 N1 N2 N3 -0.9(3) . . . . ?
Rb1 N1 C1 C6 143.6(3) . . . . ?
Rb1 N1 C1 C2 -29.7(5) . . . . ?
Rb1 C9 C10 C11 -71.5(3) . . . . ?
Rb1 C9 C10 C14 106.9(3) . . . . ?
Rb1 C9 C8 C7 76.1(3) . . . . ?
Rb1 C9 C8 C13 -101.0(3) . . . . ?
Rb1 C7 C2 C1 19.5(4) . . . . ?
Rb1 C7 C2 C3 -160.7(3) . . . . ?
Rb1 C7 C12 C11 66.4(3) . . . . ?
Rb1 C7 C12 C15 -112.2(4) . . . . ?
Rb1 C7 C8 C9 -73.5(3) . . . . ?
Rb1 C7 C8 C13 103.6(4) . . . . ?
Rb1 C11 C10 C9 64.8(3) . . . . ?
Rb1 C11 C10 C14 -113.5(4) . . . . ?
Rb1 C11 C12 C7 -62.6(3) . . . . ?
Rb1 C11 C12 C15 116.0(4) . . . . ?
Rb1 C31 C32 C37 -109.2(3) . . . . ?
Rb1 C31 C32 C33 69.1(3) . . . . ?
Rb1 C31 C36 C39 109.4(3) . . . . ?
Rb1 C31 C36 C35 -70.4(3) . . . . ?
Rb1 C35 C36 C31 70.5(3) . . . . ?
Rb1 C35 C36 C39 -109.3(3) . . . . ?
Rb1 C35 C34 C33 -71.4(4) . . . . ?
Rb1 C35 C34 C38 108.9(4) . . . . ?
Rb1 C32 C33 C34 66.5(4) . . . . ?
Rb1 C34 C33 C32 -66.9(3) . . . . ?
N3 C25 C30 C29 -175.6(4) . . . . ?
N3 C25 C30 C40 -1.4(6) . . . . ?
N3 C25 C26 C27 177.2(3) . . . . ?
N3 C25 C26 C31 1.1(5) . . . . ?
N2 N3 C25 C30 -42.6(5) . . . . ?
N2 N3 C25 C26 145.1(3) . . . . ?
N2 N1 C1 C6 -32.6(5) . . . . ?
N2 N1 C1 C2 154.1(3) . . . . ?
C17 C16 C6 C1 -78.1(6) . . . . ?
C17 C16 C6 C5 97.3(5) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C17 C18 C19 C23 178.0(5) . . . . ?
C20 C21 C16 C17 1.2(7) . . . . ?
C20 C21 C16 C6 176.0(4) . . . . ?
C25 N3 N2 N1 178.6(3) . . . . ?
C25 C30 C40 C45 127.2(4) . . . . ?
C25 C30 C40 C41 -60.7(5) . . . . ?
C25 C26 C31 Rb1 19.4(4) . . . . ?
C25 C26 C31 C32 -72.2(5) . . . . ?
C25 C26 C31 C36 106.3(4) . . . . ?
C21 C20 C19 C18 -1.2(7) . . . . ?
C21 C20 C19 C23 -179.5(5) . . . . ?
C21 C16 C6 C1 107.0(5) . . . . ?
C21 C16 C6 C5 -77.5(6) . . . . ?
C16 C17 C18 C19 2.2(7) . . . . ?
C16 C6 C1 N1 -1.1(6) . . . . ?
C16 C6 C1 C2 172.0(4) . . . . ?
C16 C6 C5 C4 -174.6(4) . . . . ?
C18 C17 C16 C21 -2.6(6) . . . . ?
C18 C17 C16 C6 -177.4(4) . . . . ?
C19 C20 C21 C16 0.7(7) . . . . ?
C19 C20 C21 C24 -178.5(4) . . . . ?
C22 C17 C16 C21 177.3(4) . . . . ?
C22 C17 C16 C6 2.5(7) . . . . ?
C22 C17 C18 C19 -177.7(5) . . . . ?
C29 C30 C40 C45 -58.5(5) . . . . ?
C29 C30 C40 C41 113.6(4) . . . . ?
C7 C2 C1 N1 -2.5(5) . . . . ?
C7 C2 C1 C6 -176.6(3) . . . . ?
C7 C2 C3 C4 178.8(4) . . . . ?
C30 C25 C26 C27 4.2(6) . . . . ?
C30 C25 C26 C31 -171.9(3) . . . . ?
C30 C29 C28 C27 2.2(6) . . . . ?
C2 C7 C12 Rb1 112.1(3) . . . . ?
C2 C7 C12 C11 178.6(3) . . . . ?
C2 C7 C12 C15 0.0(5) . . . . ?
C2 C7 C8 Rb1 -105.3(3) . . . . ?
C2 C7 C8 C9 -178.8(3) . . . . ?
C2 C7 C8 C13 -1.6(6) . . . . ?
C1 N1 N2 N3 176.6(3) . . . . ?
C1 C6 C5 C4 1.0(6) . . . . ?
C1 C2 C3 C4 -1.4(6) . . . . ?
C27 C26 C31 Rb1 -156.8(3) . . . . ?
C27 C26 C31 C32 111.7(4) . . . . ?
C27 C26 C31 C36 -69.9(5) . . . . ?
C45 C44 C43 C42 -0.5(7) . . . . ?
C45 C44 C43 C47 -177.9(5) . . . . ?
C28 C29 C30 C25 0.5(6) . . . . ?
C28 C29 C30 C40 -174.1(4) . . . . ?
C28 C27 C26 C25 -1.5(6) . . . . ?
C28 C27 C26 C31 174.5(4) . . . . ?
C46 C41 C40 C30 6.3(6) . . . . ?
C46 C41 C40 C45 178.4(4) . . . . ?
C46 C41 C42 C43 -178.2(4) . . . . ?
C41 C42 C43 C44 0.2(7) . . . . ?
C41 C42 C43 C47 177.6(5) . . . . ?
C10 C9 C8 Rb1 -76.9(3) . . . . ?
C10 C9 C8 C7 -0.8(6) . . . . ?
C10 C9 C8 C13 -177.9(4) . . . . ?
C10 C11 C12 Rb1 63.7(4) . . . . ?
C10 C11 C12 C7 1.1(6) . . . . ?
C10 C11 C12 C15 179.7(4) . . . . ?
C5 C6 C1 N1 -176.4(4) . . . . ?
C5 C6 C1 C2 -3.4(5) . . . . ?
C5 C4 C3 C2 -1.0(6) . . . . ?
C44 C45 C40 C30 171.4(4) . . . . ?
C44 C45 C40 C41 -0.9(6) . . . . ?
C12 C7 C2 C1 -78.0(4) . . . . ?
C12 C7 C2 C3 101.8(4) . . . . ?
C12 C7 C8 Rb1 74.4(3) . . . . ?
C12 C7 C8 C9 0.9(5) . . . . ?
C12 C7 C8 C13 178.0(4) . . . . ?
C12 C11 C10 Rb1 -65.8(4) . . . . ?
C12 C11 C10 C9 -1.0(6) . . . . ?
C12 C11 C10 C14 -179.3(4) . . . . ?
C8 C9 C10 Rb1 72.3(3) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C8 C9 C10 C14 179.1(4) . . . . ?
C8 C7 C2 C1 101.6(4) . . . . ?
C8 C7 C2 C3 -78.6(5) . . . . ?
C8 C7 C12 Rb1 -67.5(3) . . . . ?
C8 C7 C12 C11 -1.1(5) . . . . ?
C8 C7 C12 C15 -179.7(4) . . . . ?
C40 C45 C44 C43 0.8(6) . . . . ?
C40 C41 C42 C43 -0.3(6) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C3 C2 C1 N1 177.7(3) . . . . ?
C3 C2 C1 C6 3.6(5) . . . . ?
C26 C25 C30 C29 -3.6(5) . . . . ?
C26 C25 C30 C40 170.6(4) . . . . ?
C26 C27 C28 C29 -1.7(6) . . . . ?
C26 C31 C32 Rb1 107.3(3) . . . . ?
C26 C31 C32 C37 -1.9(5) . . . . ?
C26 C31 C32 C33 176.4(3) . . . . ?
C26 C31 C36 Rb1 -105.3(3) . . . . ?
C26 C31 C36 C39 4.1(5) . . . . ?
C26 C31 C36 C35 -175.7(3) . . . . ?
C31 C32 C33 Rb1 -66.9(3) . . . . ?
C31 C32 C33 C34 -0.4(6) . . . . ?
C48 C45 C44 C43 -179.7(4) . . . . ?
C48 C45 C40 C30 -8.1(6) . . . . ?
C48 C45 C40 C41 179.7(4) . . . . ?
C42 C41 C40 C30 -171.6(4) . . . . ?
C42 C41 C40 C45 0.6(6) . . . . ?
C37 C32 C33 Rb1 111.4(3) . . . . ?
C37 C32 C33 C34 177.9(4) . . . . ?
C35 C34 C33 Rb1 68.9(4) . . . . ?
C35 C34 C33 C32 2.0(6) . . . . ?
C24 C21 C16 C17 -179.6(4) . . . . ?
C24 C21 C16 C6 -4.8(7) . . . . ?
C32 C31 C36 Rb1 73.1(3) . . . . ?
C32 C31 C36 C39 -177.5(3) . . . . ?
C32 C31 C36 C35 2.7(5) . . . . ?
C36 C31 C32 Rb1 -71.2(3) . . . . ?
C36 C31 C32 C37 179.7(3) . . . . ?
C36 C31 C32 C33 -2.0(5) . . . . ?
C36 C35 C34 Rb1 70.0(4) . . . . ?
C36 C35 C34 C33 -1.3(6) . . . . ?
C36 C35 C34 C38 178.9(4) . . . . ?
C34 C35 C36 Rb1 -71.6(4) . . . . ?
C34 C35 C36 C31 -1.1(6) . . . . ?
C34 C35 C36 C39 179.1(4) . . . . ?
C38 C34 C33 Rb1 -111.3(4) . . . . ?
C38 C34 C33 C32 -178.2(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'MiTeGen microloop in type NVH immersion oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.991(6)
2 0.009(6)

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

data_data3
_database_code_depnum_ccdc_archive 'CCDC 1838340'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_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            '[K(N3Dmp)2]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H50 K N3'
_chemical_formula_sum            'C48 H50 K N3'
_chemical_formula_weight         708.01
_chemical_absolute_configuration ?
_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 0.0033 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'
K K 0.2009 0.2494 '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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6705(4)
_cell_length_b                   15.6826(8)
_cell_length_c                   12.3438(7)
_cell_angle_alpha                90
_cell_angle_beta                 93.288(2)
_cell_angle_gamma                90
_cell_volume                     2062.23(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3547
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1901 before and 0.0650 after correction. The Ratio of minimum to maximum transmission is 0.9038. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17379
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.121
_diffrn_reflns_theta_min         3.226
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.877
_reflns_number_gt                6010
_reflns_number_total             8586
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1988 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8586
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.029
_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)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C44(H44), C28(H28), C27(H27), C3(H3), C42(H42), C20(H20), C9(H9),
 C4(H4), C5(H5), C18(H18), C11(H11), C35(H35), C33(H33)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C22(H22A,H22B,H22C), C47(H47A,H47B,
 H47C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C39(H39A,H39B,H39C), C13(H13A,
 H13B,H13C), C15(H15A,H15B,H15C), C37(H37A,H37B,H37C), C14(H14A,H14B,H14C),
 C38(H38A,H38B,H38C)
;
_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
K1 K 0.19642(10) 0.35954(7) 0.61168(9) 0.0537(3) Uani 1 1 d . . . . .
N3 N 0.3455(3) 0.4882(2) 0.6823(3) 0.0282(8) Uani 1 1 d . . . . .
N2 N 0.2812(3) 0.5229(2) 0.7588(2) 0.0242(7) Uani 1 1 d . . . . .
N1 N 0.1774(3) 0.4792(2) 0.7646(3) 0.0285(8) Uani 1 1 d . . . . .
C43 C 0.5046(4) 0.5817(3) 1.0818(3) 0.0378(11) Uani 1 1 d . . . . .
C40 C 0.5323(3) 0.5659(2) 0.8581(3) 0.0231(8) Uani 1 1 d . . . . .
C30 C 0.5533(3) 0.5579(2) 0.7401(3) 0.0248(8) Uani 1 1 d . . . . .
C29 C 0.6684(3) 0.5842(3) 0.7040(3) 0.0279(9) Uani 1 1 d . . . . .
H29 H 0.7286 0.6084 0.7548 0.033 Uiso 1 1 calc R . . . .
C44 C 0.5158(4) 0.6528(3) 1.0169(3) 0.0343(10) Uani 1 1 d . . . . .
H44 H 0.5143 0.7077 1.0493 0.041 Uiso 1 1 calc R . . . .
C28 C 0.6982(3) 0.5763(3) 0.5967(3) 0.0306(10) Uani 1 1 d . . . . .
H28 H 0.7759 0.5972 0.5736 0.037 Uiso 1 1 calc R . . . .
C27 C 0.6128(3) 0.5376(3) 0.5235(3) 0.0305(10) Uani 1 1 d . . . . .
H27 H 0.6333 0.5304 0.4502 0.037 Uiso 1 1 calc R . . . .
C21 C 0.1208(3) 0.6892(3) 0.7163(3) 0.0306(9) Uani 1 1 d . . . . .
C26 C 0.4979(3) 0.5091(2) 0.5559(3) 0.0247(8) Uani 1 1 d . . . . .
C45 C 0.5292(3) 0.6468(3) 0.9059(3) 0.0281(9) Uani 1 1 d . . . . .
C41 C 0.5242(3) 0.4929(3) 0.9227(3) 0.0300(9) Uani 1 1 d . . . . .
C8 C -0.0417(4) 0.3187(3) 0.7375(4) 0.0330(10) Uani 1 1 d . . . . .
C6 C 0.0589(3) 0.5911(3) 0.8645(3) 0.0273(9) Uani 1 1 d . . . . .
C16 C 0.1268(3) 0.6678(3) 0.8264(3) 0.0272(9) Uani 1 1 d . . . . .
C1 C 0.0860(3) 0.5066(3) 0.8337(3) 0.0263(9) Uani 1 1 d . . . . .
C48 C 0.5375(4) 0.7268(3) 0.8390(3) 0.0346(10) Uani 1 1 d . . . . .
H48A H 0.6231 0.7332 0.8154 0.052 Uiso 1 1 calc GR . . . .
H48B H 0.5162 0.7763 0.8829 0.052 Uiso 1 1 calc GR . . . .
H48C H 0.4786 0.7230 0.7753 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.2381(4) 0.8185(3) 0.7566(4) 0.0370(11) Uani 1 1 d . . . . .
C17 C 0.1876(4) 0.7223(3) 0.9027(3) 0.0318(10) Uani 1 1 d . . . . .
C3 C -0.0933(4) 0.4570(3) 0.9284(4) 0.0367(11) Uani 1 1 d . . . . .
H3 H -0.1449 0.4115 0.9502 0.044 Uiso 1 1 calc R . . . .
C42 C 0.5087(4) 0.5023(3) 1.0331(3) 0.0377(10) Uani 1 1 d . . . . .
H42 H 0.5007 0.4528 1.0764 0.045 Uiso 1 1 calc R . . . .
C46 C 0.5327(4) 0.4045(3) 0.8747(4) 0.0392(11) Uani 1 1 d . . . . .
H46A H 0.4575 0.3931 0.8276 0.059 Uiso 1 1 calc GR . . . .
H46B H 0.5390 0.3623 0.9333 0.059 Uiso 1 1 calc GR . . . .
H46C H 0.6073 0.4008 0.8321 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.4081(3) 0.4643(3) 0.4781(3) 0.0275(9) Uani 1 1 d . . . . .
C20 C 0.1780(3) 0.7639(3) 0.6833(4) 0.0345(10) Uani 1 1 d . . . . .
H20 H 0.1755 0.7775 0.6082 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4641(3) 0.5220(2) 0.6640(3) 0.0230(8) Uani 1 1 d . . . . .
C2 C 0.0064(3) 0.4397(3) 0.8649(3) 0.0299(9) Uani 1 1 d . . . . .
C7 C 0.0306(3) 0.3519(3) 0.8253(3) 0.0295(9) Uani 1 1 d . . . . .
C22 C 0.1984(4) 0.7014(3) 1.0217(3) 0.0420(12) Uani 1 1 d . . . . .
H22A H 0.1179 0.7125 1.0535 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.2636 0.7371 1.0579 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.2206 0.6412 1.0313 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.0834(5) 0.1889(3) 0.7429(4) 0.0464(12) Uani 1 1 d . . . . .
C36 C 0.3128(4) 0.5096(3) 0.4232(3) 0.0359(11) Uani 1 1 d . . . . .
C9 C -0.0133(4) 0.2379(3) 0.6986(4) 0.0443(12) Uani 1 1 d . . . . .
H9 H -0.0630 0.2157 0.6387 0.053 Uiso 1 1 calc R . . . .
C4 C -0.1190(4) 0.5382(3) 0.9604(4) 0.0389(11) Uani 1 1 d . . . . .
H4 H -0.1873 0.5490 1.0045 0.047 Uiso 1 1 calc R . . . .
C5 C -0.0441(4) 0.6047(3) 0.9279(3) 0.0345(10) Uani 1 1 d . . . . .
H5 H -0.0632 0.6612 0.9492 0.041 Uiso 1 1 calc R . . . .
C18 C 0.2413(4) 0.7972(3) 0.8655(4) 0.0368(11) Uani 1 1 d . . . . .
H18 H 0.2815 0.8349 0.9168 0.044 Uiso 1 1 calc R . . . .
C47 C 0.4849(5) 0.5912(4) 1.2009(4) 0.0558(14) Uani 1 1 d . . . . .
H47A H 0.5611 0.6144 1.2379 0.084 Uiso 1 1 calc GR . . . .
H47B H 0.4662 0.5354 1.2317 0.084 Uiso 1 1 calc GR . . . .
H47C H 0.4145 0.6301 1.2108 0.084 Uiso 1 1 calc GR . . . .
C24 C 0.0492(4) 0.6341(3) 0.6333(4) 0.0430(12) Uani 1 1 d . . . . .
H24A H 0.1015 0.5856 0.6143 0.065 Uiso 1 1 calc GR . . . .
H24B H 0.0276 0.6679 0.5681 0.065 Uiso 1 1 calc GR . . . .
H24C H -0.0278 0.6132 0.6638 0.065 Uiso 1 1 calc GR . . . .
C32 C 0.4183(4) 0.3762(3) 0.4623(3) 0.0357(11) Uani 1 1 d . . . . .
C12 C 0.1297(4) 0.3029(3) 0.8727(4) 0.0375(11) Uani 1 1 d . . . . .
C23 C 0.3000(4) 0.8989(3) 0.7194(5) 0.0519(13) Uani 1 1 d . . . . .
H23A H 0.3892 0.8879 0.7102 0.078 Uiso 1 1 calc GR . . . .
H23B H 0.2917 0.9438 0.7738 0.078 Uiso 1 1 calc GR . . . .
H23C H 0.2595 0.9174 0.6501 0.078 Uiso 1 1 calc GR . . . .
C39 C 0.3038(4) 0.6047(3) 0.4388(4) 0.0515(13) Uani 1 1 d . . . . .
H39A H 0.2917 0.6171 0.5153 0.077 Uiso 1 1 calc GR . . . .
H39B H 0.2324 0.6269 0.3939 0.077 Uiso 1 1 calc GR . . . .
H39C H 0.3813 0.6317 0.4174 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.1543(4) 0.2223(3) 0.8302(4) 0.0460(13) Uani 1 1 d . . . . .
H11 H 0.2216 0.1896 0.8622 0.055 Uiso 1 1 calc R . . . .
C13 C -0.1464(4) 0.3697(4) 0.6809(4) 0.0574(14) Uani 1 1 d . . . . .
H13A H -0.1144 0.4256 0.6604 0.086 Uiso 1 1 calc GR . . . .
H13B H -0.2145 0.3773 0.7300 0.086 Uiso 1 1 calc GR . . . .
H13C H -0.1783 0.3393 0.6157 0.086 Uiso 1 1 calc GR . . . .
C35 C 0.2254(4) 0.4654(4) 0.3556(4) 0.0543(15) Uani 1 1 d . . . . .
H35 H 0.1588 0.4960 0.3191 0.065 Uiso 1 1 calc R . . . .
C33 C 0.3308(5) 0.3353(3) 0.3939(4) 0.0520(15) Uani 1 1 d . . . . .
H33 H 0.3382 0.2755 0.3837 0.062 Uiso 1 1 calc R . . . .
C15 C 0.2088(5) 0.3386(3) 0.9668(4) 0.0562(15) Uani 1 1 d . . . . .
H15A H 0.2687 0.2951 0.9940 0.084 Uiso 1 1 calc GR . . . .
H15B H 0.1546 0.3550 1.0247 0.084 Uiso 1 1 calc GR . . . .
H15C H 0.2546 0.3887 0.9429 0.084 Uiso 1 1 calc GR . . . .
C34 C 0.2338(5) 0.3777(4) 0.3403(4) 0.0567(16) Uani 1 1 d . . . . .
C37 C 0.5189(5) 0.3248(3) 0.5231(5) 0.0590(15) Uani 1 1 d . . . . .
H37A H 0.5081 0.3290 0.6013 0.088 Uiso 1 1 calc GR . . . .
H37B H 0.6016 0.3470 0.5071 0.088 Uiso 1 1 calc GR . . . .
H37C H 0.5123 0.2650 0.5006 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.1105(6) 0.0999(3) 0.7024(6) 0.0738(19) Uani 1 1 d . . . . .
H14A H 0.0629 0.0900 0.6333 0.111 Uiso 1 1 calc GR . . . .
H14B H 0.0857 0.0578 0.7558 0.111 Uiso 1 1 calc GR . . . .
H14C H 0.2005 0.0943 0.6918 0.111 Uiso 1 1 calc GR . . . .
C38 C 0.1377(5) 0.3314(5) 0.2657(5) 0.091(3) Uani 1 1 d . . . . .
H38A H 0.1374 0.2707 0.2843 0.136 Uiso 1 1 calc GR . . . .
H38B H 0.1597 0.3383 0.1902 0.136 Uiso 1 1 calc GR . . . .
H38C H 0.0542 0.3556 0.2746 0.136 Uiso 1 1 calc GR . . . .


_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
K1 N3 2.684(3) . ?
K1 N1 2.677(3) . ?
K1 C8 3.119(4) . ?
K1 C31 3.309(4) . ?
K1 C7 3.261(3) . ?
K1 C10 3.386(5) . ?
K1 C9 3.174(4) . ?
K1 C32 3.094(4) . ?
K1 C12 3.455(4) . ?
K1 C11 3.500(5) . ?
K1 C33 3.141(4) . ?
K1 C34 3.408(5) . ?
N3 N2 1.316(4) . ?
N3 C25 1.401(4) . ?
N2 N1 1.308(4) . ?
N1 C1 1.399(4) . ?
C43 C44 1.382(6) . ?
C43 C42 1.385(6) . ?
C43 C47 1.505(6) . ?
C40 C30 1.491(5) . ?
C40 C45 1.402(5) . ?
C40 C41 1.400(5) . ?
C30 C29 1.393(5) . ?
C30 C25 1.416(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.386(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.385(5) . ?
C21 C16 1.398(5) . ?
C21 C20 1.391(6) . ?
C21 C24 1.514(6) . ?
C26 C31 1.494(5) . ?
C26 C25 1.416(5) . ?
C45 C48 1.507(6) . ?
C41 C42 1.389(6) . ?
C41 C46 1.513(6) . ?
C8 C7 1.395(6) . ?
C8 C9 1.394(6) . ?
C8 C13 1.512(6) . ?
C6 C16 1.495(5) . ?
C6 C1 1.413(6) . ?
C6 C5 1.402(5) . ?
C16 C17 1.402(6) . ?
C1 C2 1.418(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C19 C20 1.377(6) . ?
C19 C18 1.385(6) . ?
C19 C23 1.508(6) . ?
C17 C22 1.503(6) . ?
C17 C18 1.395(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.384(5) . ?
C3 C4 1.366(6) . ?
C42 H42 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C31 C36 1.385(6) . ?
C31 C32 1.401(6) . ?
C20 H20 0.9500 . ?
C2 C7 1.488(6) . ?
C7 C12 1.406(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C10 C9 1.375(7) . ?
C10 C11 1.383(7) . ?
C10 C14 1.516(7) . ?
C36 C39 1.506(7) . ?
C36 C35 1.399(6) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C5 H5 0.9500 . ?
C18 H18 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C32 C33 1.380(6) . ?
C32 C37 1.508(7) . ?
C12 C11 1.400(6) . ?
C12 C15 1.504(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.391(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C34 C38 1.522(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N3 K1 C8 118.51(10) . . ?
N3 K1 C31 51.65(10) . . ?
N3 K1 C7 95.98(10) . . ?
N3 K1 C10 131.27(12) . . ?
N3 K1 C9 139.33(11) . . ?
N3 K1 C32 70.77(10) . . ?
N3 K1 C12 92.32(11) . . ?
N3 K1 C11 108.19(12) . . ?
N3 K1 C33 94.46(11) . . ?
N3 K1 C34 98.95(11) . . ?
N1 K1 N3 46.50(9) . . ?
N1 K1 C8 72.31(10) . . ?
N1 K1 C31 94.86(9) . . ?
N1 K1 C7 52.35(10) . . ?
N1 K1 C10 99.97(11) . . ?
N1 K1 C9 95.72(11) . . ?
N1 K1 C32 116.91(10) . . ?
N1 K1 C12 59.65(11) . . ?
N1 K1 C11 82.51(12) . . ?
N1 K1 C33 138.15(11) . . ?
N1 K1 C34 130.70(13) . . ?
C8 K1 C31 161.60(11) . . ?
C8 K1 C7 25.13(10) . . ?
C8 K1 C10 43.69(11) . . ?
C8 K1 C9 25.59(11) . . ?
C8 K1 C12 42.75(11) . . ?
C8 K1 C11 49.14(11) . . ?
C8 K1 C33 145.68(12) . . ?
C8 K1 C34 130.62(12) . . ?
C31 K1 C10 154.56(11) . . ?
C31 K1 C12 140.85(11) . . ?
C31 K1 C11 144.20(12) . . ?
C31 K1 C34 49.22(10) . . ?
C7 K1 C31 147.02(10) . . ?
C7 K1 C10 50.16(11) . . ?
C7 K1 C12 23.95(10) . . ?
C7 K1 C11 41.81(11) . . ?
C7 K1 C34 153.81(12) . . ?
C10 K1 C12 41.64(12) . . ?
C10 K1 C11 23.09(12) . . ?
C10 K1 C34 126.97(14) . . ?
C9 K1 C31 169.00(11) . . ?
C9 K1 C7 43.85(11) . . ?
C9 K1 C10 23.92(12) . . ?
C9 K1 C12 48.96(12) . . ?
C9 K1 C11 41.03(13) . . ?
C9 K1 C34 120.47(13) . . ?
C32 K1 C8 170.72(12) . . ?
C32 K1 C31 24.99(10) . . ?
C32 K1 C7 162.60(11) . . ?
C32 K1 C10 131.11(12) . . ?
C32 K1 C9 146.15(12) . . ?
C32 K1 C12 141.55(12) . . ?
C32 K1 C11 130.37(12) . . ?
C32 K1 C33 25.55(11) . . ?
C32 K1 C34 43.15(12) . . ?
C12 K1 C11 23.22(11) . . ?
C33 K1 C31 43.58(11) . . ?
C33 K1 C7 169.41(12) . . ?
C33 K1 C10 120.42(13) . . ?
C33 K1 C9 125.57(12) . . ?
C33 K1 C12 153.56(14) . . ?
C33 K1 C11 132.06(14) . . ?
C33 K1 C34 23.69(13) . . ?
C34 K1 C12 168.53(12) . . ?
C34 K1 C11 146.76(14) . . ?
N2 N3 K1 102.7(2) . . ?
N2 N3 C25 118.2(3) . . ?
C25 N3 K1 139.0(2) . . ?
N1 N2 N3 107.5(3) . . ?
N2 N1 K1 103.3(2) . . ?
N2 N1 C1 119.6(3) . . ?
C1 N1 K1 136.8(2) . . ?
C44 C43 C42 117.8(4) . . ?
C44 C43 C47 120.6(4) . . ?
C42 C43 C47 121.6(4) . . ?
C45 C40 C30 119.7(3) . . ?
C41 C40 C30 120.4(3) . . ?
C41 C40 C45 119.8(3) . . ?
C29 C30 C40 118.2(3) . . ?
C29 C30 C25 118.5(3) . . ?
C25 C30 C40 123.3(3) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 C30 122.3(4) . . ?
C28 C29 H29 118.8 . . ?
C43 C44 H44 118.8 . . ?
C43 C44 C45 122.3(4) . . ?
C45 C44 H44 118.8 . . ?
C29 C28 H28 120.5 . . ?
C29 C28 C27 118.9(3) . . ?
C27 C28 H28 120.5 . . ?
C28 C27 H27 119.6 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C16 C21 C24 120.9(4) . . ?
C20 C21 C16 119.4(4) . . ?
C20 C21 C24 119.7(4) . . ?
C27 C26 C31 120.8(3) . . ?
C27 C26 C25 120.3(3) . . ?
C25 C26 C31 118.9(3) . . ?
C40 C45 C48 121.3(3) . . ?
C44 C45 C40 118.9(4) . . ?
C44 C45 C48 119.8(4) . . ?
C40 C41 C46 121.3(4) . . ?
C42 C41 C40 119.1(4) . . ?
C42 C41 C46 119.7(4) . . ?
C7 C8 K1 83.1(2) . . ?
C7 C8 C13 121.5(4) . . ?
C9 C8 K1 79.4(2) . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 C13 119.4(4) . . ?
C13 C8 K1 105.3(3) . . ?
C1 C6 C16 124.1(3) . . ?
C5 C6 C16 117.5(4) . . ?
C5 C6 C1 118.2(3) . . ?
C21 C16 C6 120.2(4) . . ?
C21 C16 C17 120.0(4) . . ?
C17 C16 C6 119.6(3) . . ?
N1 C1 C6 127.8(3) . . ?
N1 C1 C2 112.8(3) . . ?
C6 C1 C2 119.1(3) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 C23 121.1(4) . . ?
C18 C19 C23 120.7(4) . . ?
C16 C17 C22 122.0(4) . . ?
C18 C17 C16 118.4(4) . . ?
C18 C17 C22 119.6(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.4(4) . . ?
C43 C42 C41 122.0(4) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26 C31 K1 110.2(2) . . ?
C36 C31 K1 89.7(2) . . ?
C36 C31 C26 120.0(4) . . ?
C36 C31 C32 119.9(4) . . ?
C32 C31 K1 68.9(2) . . ?
C32 C31 C26 120.1(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 H20 119.1 . . ?
N3 C25 C30 128.5(3) . . ?
N3 C25 C26 112.3(3) . . ?
C26 C25 C30 118.9(3) . . ?
C1 C2 C7 118.5(3) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C7 121.4(3) . . ?
C8 C7 K1 71.7(2) . . ?
C8 C7 C2 120.1(4) . . ?
C8 C7 C12 119.2(4) . . ?
C2 C7 K1 110.1(2) . . ?
C12 C7 K1 85.8(2) . . ?
C12 C7 C2 120.6(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C10 K1 69.3(3) . . ?
C9 C10 C11 117.6(4) . . ?
C9 C10 C14 122.4(5) . . ?
C11 C10 K1 83.1(3) . . ?
C11 C10 C14 120.0(5) . . ?
C14 C10 K1 119.3(3) . . ?
C31 C36 C39 119.7(4) . . ?
C31 C36 C35 118.9(5) . . ?
C35 C36 C39 121.5(4) . . ?
K1 C9 H9 109.3 . . ?
C8 C9 K1 75.0(2) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 K1 86.7(3) . . ?
C10 C9 C8 122.9(5) . . ?
C10 C9 H9 118.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 H5 119.0 . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C32 K1 86.1(2) . . ?
C31 C32 C37 121.1(4) . . ?
C33 C32 K1 79.1(2) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 C37 119.6(4) . . ?
C37 C32 K1 101.8(3) . . ?
C7 C12 K1 70.3(2) . . ?
C7 C12 C15 119.6(4) . . ?
C11 C12 K1 80.2(3) . . ?
C11 C12 C7 119.4(4) . . ?
C11 C12 C15 121.1(4) . . ?
C15 C12 K1 119.2(3) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
K1 C11 H11 121.7 . . ?
C10 C11 K1 73.8(3) . . ?
C10 C11 C12 121.9(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 K1 76.6(2) . . ?
C12 C11 H11 119.1 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C36 C35 H35 119.2 . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 H35 119.2 . . ?
K1 C33 H33 106.2 . . ?
C32 C33 K1 75.3(2) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 K1 89.2(3) . . ?
C34 C33 C32 122.4(5) . . ?
C34 C33 H33 118.8 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C35 C34 K1 86.4(3) . . ?
C35 C34 C38 120.5(6) . . ?
C33 C34 K1 67.2(3) . . ?
C33 C34 C35 117.9(5) . . ?
C33 C34 C38 121.6(6) . . ?
C38 C34 K1 116.2(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
K1 N3 N2 N1 0.2(3) . . . . ?
K1 N3 C25 C30 -142.8(3) . . . . ?
K1 N3 C25 C26 30.8(5) . . . . ?
K1 N1 C1 C6 -141.8(4) . . . . ?
K1 N1 C1 C2 31.4(5) . . . . ?
K1 C8 C7 C2 103.1(3) . . . . ?
K1 C8 C7 C12 -74.1(3) . . . . ?
K1 C8 C9 C10 75.9(4) . . . . ?
K1 C31 C36 C39 115.9(4) . . . . ?
K1 C31 C36 C35 -63.1(3) . . . . ?
K1 C31 C32 C33 75.3(3) . . . . ?
K1 C31 C32 C37 -101.5(4) . . . . ?
K1 C7 C12 C11 -65.8(3) . . . . ?
K1 C7 C12 C15 113.1(4) . . . . ?
K1 C10 C9 C8 -69.8(4) . . . . ?
K1 C10 C11 C12 62.3(4) . . . . ?
K1 C32 C33 C34 79.4(4) . . . . ?
K1 C12 C11 C10 -61.0(4) . . . . ?
K1 C33 C34 C35 72.6(4) . . . . ?
K1 C33 C34 C38 -107.7(4) . . . . ?
N3 N2 N1 K1 -0.2(3) . . . . ?
N3 N2 N1 C1 -174.8(3) . . . . ?
N2 N3 C25 C30 33.4(5) . . . . ?
N2 N3 C25 C26 -153.0(3) . . . . ?
N2 N1 C1 C6 30.4(6) . . . . ?
N2 N1 C1 C2 -156.3(3) . . . . ?
N1 C1 C2 C3 -176.5(4) . . . . ?
N1 C1 C2 C7 1.8(5) . . . . ?
C43 C44 C45 C40 -0.4(6) . . . . ?
C43 C44 C45 C48 178.3(4) . . . . ?
C40 C30 C29 C28 177.5(4) . . . . ?
C40 C30 C25 N3 -0.3(6) . . . . ?
C40 C30 C25 C26 -173.5(4) . . . . ?
C40 C41 C42 C43 -1.8(6) . . . . ?
C30 C40 C45 C44 -176.8(3) . . . . ?
C30 C40 C45 C48 4.4(5) . . . . ?
C30 C40 C41 C42 177.9(4) . . . . ?
C30 C40 C41 C46 -1.7(5) . . . . ?
C30 C29 C28 C27 -2.9(6) . . . . ?
C29 C30 C25 N3 177.2(4) . . . . ?
C29 C30 C25 C26 3.9(5) . . . . ?
C29 C28 C27 C26 1.8(6) . . . . ?
C44 C43 C42 C41 0.3(6) . . . . ?
C28 C27 C26 C31 -177.6(4) . . . . ?
C28 C27 C26 C25 2.2(6) . . . . ?
C27 C26 C31 K1 162.3(3) . . . . ?
C27 C26 C31 C36 -95.8(4) . . . . ?
C27 C26 C31 C32 85.6(5) . . . . ?
C27 C26 C25 N3 -179.3(3) . . . . ?
C27 C26 C25 C30 -5.0(6) . . . . ?
C21 C16 C17 C22 -179.0(4) . . . . ?
C21 C16 C17 C18 -0.2(5) . . . . ?
C26 C31 C36 C39 2.6(5) . . . . ?
C26 C31 C36 C35 -176.3(3) . . . . ?
C26 C31 C32 K1 101.7(3) . . . . ?
C26 C31 C32 C33 177.0(3) . . . . ?
C26 C31 C32 C37 0.2(5) . . . . ?
C45 C40 C30 C29 64.9(5) . . . . ?
C45 C40 C30 C25 -117.7(4) . . . . ?
C45 C40 C41 C42 2.2(5) . . . . ?
C45 C40 C41 C46 -177.4(4) . . . . ?
C41 C40 C30 C29 -110.8(4) . . . . ?
C41 C40 C30 C25 66.6(5) . . . . ?
C41 C40 C45 C44 -1.2(5) . . . . ?
C41 C40 C45 C48 -179.9(4) . . . . ?
C8 C7 C12 K1 66.3(3) . . . . ?
C8 C7 C12 C11 0.5(5) . . . . ?
C8 C7 C12 C15 179.5(4) . . . . ?
C6 C16 C17 C22 6.5(5) . . . . ?
C6 C16 C17 C18 -174.7(3) . . . . ?
C6 C1 C2 C3 -2.6(6) . . . . ?
C6 C1 C2 C7 175.7(4) . . . . ?
C16 C21 C20 C19 -1.6(6) . . . . ?
C16 C6 C1 N1 -0.1(6) . . . . ?
C16 C6 C1 C2 -172.9(4) . . . . ?
C16 C6 C5 C4 175.1(4) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C1 C6 C16 C21 63.5(5) . . . . ?
C1 C6 C16 C17 -122.0(4) . . . . ?
C1 C6 C5 C4 -0.1(6) . . . . ?
C1 C2 C7 K1 -20.5(4) . . . . ?
C1 C2 C7 C8 -100.5(4) . . . . ?
C1 C2 C7 C12 76.7(5) . . . . ?
C3 C2 C7 K1 157.8(3) . . . . ?
C3 C2 C7 C8 77.7(5) . . . . ?
C3 C2 C7 C12 -105.0(5) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C42 C43 C44 C45 0.8(6) . . . . ?
C46 C41 C42 C43 177.8(4) . . . . ?
C31 C26 C25 N3 0.5(5) . . . . ?
C31 C26 C25 C30 174.7(3) . . . . ?
C31 C36 C35 C34 -1.5(6) . . . . ?
C31 C32 C33 K1 -79.2(3) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C20 C21 C16 C6 175.9(3) . . . . ?
C20 C21 C16 C17 1.5(5) . . . . ?
C20 C19 C18 C17 0.9(6) . . . . ?
C25 N3 N2 N1 -177.2(3) . . . . ?
C25 C30 C29 C28 0.0(6) . . . . ?
C25 C26 C31 K1 -17.4(4) . . . . ?
C25 C26 C31 C36 84.4(5) . . . . ?
C25 C26 C31 C32 -94.1(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C2 C7 C12 K1 -110.9(3) . . . . ?
C2 C7 C12 C11 -176.8(3) . . . . ?
C2 C7 C12 C15 2.2(5) . . . . ?
C7 C8 C9 K1 -75.9(3) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C7 C12 C11 K1 60.6(3) . . . . ?
C7 C12 C11 C10 -0.3(6) . . . . ?
C22 C17 C18 C19 177.8(4) . . . . ?
C36 C31 C32 K1 -76.9(3) . . . . ?
C36 C31 C32 C33 -1.6(5) . . . . ?
C36 C31 C32 C37 -178.3(4) . . . . ?
C36 C35 C34 K1 61.8(4) . . . . ?
C36 C35 C34 C33 0.1(6) . . . . ?
C36 C35 C34 C38 -179.7(4) . . . . ?
C9 C8 C7 K1 73.8(3) . . . . ?
C9 C8 C7 C2 176.9(3) . . . . ?
C9 C8 C7 C12 -0.3(5) . . . . ?
C9 C10 C11 K1 -62.3(4) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
C4 C3 C2 C1 1.4(7) . . . . ?
C4 C3 C2 C7 -176.8(4) . . . . ?
C5 C6 C16 C21 -111.4(4) . . . . ?
C5 C6 C16 C17 63.1(5) . . . . ?
C5 C6 C1 N1 174.8(4) . . . . ?
C5 C6 C1 C2 1.9(6) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C47 C43 C44 C45 -177.5(4) . . . . ?
C47 C43 C42 C41 178.6(4) . . . . ?
C24 C21 C16 C6 -1.9(5) . . . . ?
C24 C21 C16 C17 -176.4(4) . . . . ?
C24 C21 C20 C19 176.3(4) . . . . ?
C32 C31 C36 C39 -178.8(4) . . . . ?
C32 C31 C36 C35 2.2(5) . . . . ?
C32 C33 C34 K1 -71.9(4) . . . . ?
C32 C33 C34 C35 0.6(6) . . . . ?
C32 C33 C34 C38 -179.6(4) . . . . ?
C23 C19 C20 C21 179.8(4) . . . . ?
C23 C19 C18 C17 -178.5(4) . . . . ?
C39 C36 C35 C34 179.6(4) . . . . ?
C11 C10 C9 K1 70.0(4) . . . . ?
C11 C10 C9 C8 0.2(6) . . . . ?
C13 C8 C7 K1 -103.7(4) . . . . ?
C13 C8 C7 C2 -0.6(6) . . . . ?
C13 C8 C7 C12 -177.8(4) . . . . ?
C13 C8 C9 K1 101.6(4) . . . . ?
C13 C8 C9 C10 177.5(4) . . . . ?
C15 C12 C11 K1 -118.3(4) . . . . ?
C15 C12 C11 C10 -179.3(4) . . . . ?
C37 C32 C33 K1 97.6(4) . . . . ?
C37 C32 C33 C34 176.9(4) . . . . ?
C14 C10 C9 K1 -112.4(4) . . . . ?
C14 C10 C9 C8 177.9(4) . . . . ?
C14 C10 C11 K1 119.9(4) . . . . ?
C14 C10 C11 C12 -177.7(4) . . . . ?

_olex2_exptl_crystal_mounting_method 
'MiTeGen microloop in type NVH immersion oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_data8
_database_code_depnum_ccdc_archive 'CCDC 1838345'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_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            '[K(N3Dmp2)(O2C4H10)].O2C4H10'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H60 K N3 O2, C4 H10 O2'
_chemical_formula_sum            'C56 H70 K N3 O4'
_chemical_formula_weight         888.25
_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 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.857(3)
_cell_length_b                   13.948(2)
_cell_length_c                   23.240(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.738(9)
_cell_angle_gamma                90
_cell_volume                     5174.6(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5221
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.56
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1110 before and 0.0529 after correction. The Ratio of minimum to maximum transmission is 0.8421. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34744
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.210
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6295
_reflns_number_total             11431
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         11431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.054
_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)+(0.0758P)²+1.0673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1831
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B), C54(H54A,H54B), C55(H55A,H55B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C3(H3), C5(H5), C29(H29), C4(H4), C20(H20), C28(H28), C18(H18),
 C33(H33), C44(H44), C11(H11), C9(H9), C35(H35), C42(H42)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C22(H22A,H22B,H22C), C39(H39A,H39B,
 H39C), C48(H48A,H48B,H48C), C13(H13A,H13B,H13C), C23(H23A,H23B,H23C), C15(H15A,
 H15B,H15C), C46(H46A,H46B,H46C), C14(H14A,H14B,H14C), C52(H52A,H52B,H52C),
 C38(H38A,H38B,H38C), C49(H49A,H49B,H49C), C47(H47A,H47B,H47C), C53(H53A,H53B,
 H53C), C56(H56A,H56B,H56C)
;
_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
K1 K 0.18510(4) 0.45678(4) 0.65997(3) 0.0401(2) Uani 1 1 d . . . . .
N2 N 0.26961(12) 0.26726(13) 0.61961(9) 0.0202(5) Uani 1 1 d . . . . .
N1 N 0.23419(13) 0.33583(13) 0.58171(9) 0.0217(5) Uani 1 1 d . . . . .
N3 N 0.27772(12) 0.29492(14) 0.67513(9) 0.0225(5) Uani 1 1 d . . . . .
O2 O 0.11124(12) 0.63655(15) 0.65940(10) 0.0482(6) Uani 1 1 d . . . . .
O1 O 0.27555(12) 0.59474(15) 0.72669(10) 0.0471(6) Uani 1 1 d . . . . .
O3 O 0.20939(13) 0.90884(16) 0.77788(12) 0.0575(7) Uani 1 1 d . . . . .
O4 O 0.20084(17) 0.75518(17) 0.85996(12) 0.0660(7) Uani 1 1 d . . . . .
C1 C 0.21403(15) 0.31367(17) 0.52020(11) 0.0217(6) Uani 1 1 d . . . . .
C2 C 0.22114(15) 0.39175(17) 0.48343(11) 0.0226(6) Uani 1 1 d . . . . .
C26 C 0.29707(15) 0.23731(17) 0.77349(11) 0.0238(6) Uani 1 1 d . . . . .
C25 C 0.32260(15) 0.23335(16) 0.72153(11) 0.0210(5) Uani 1 1 d . . . . .
C6 C 0.18180(15) 0.22598(18) 0.49204(11) 0.0238(6) Uani 1 1 d . . . . .
C16 C 0.16097(16) 0.14113(17) 0.52364(11) 0.0244(6) Uani 1 1 d . . . . .
C30 C 0.39279(15) 0.17831(17) 0.72282(12) 0.0239(6) Uani 1 1 d . . . . .
C40 C 0.43235(15) 0.17860(18) 0.67429(11) 0.0241(6) Uani 1 1 d . . . . .
C7 C 0.25526(16) 0.48598(17) 0.51196(11) 0.0248(6) Uani 1 1 d . . . . .
C31 C 0.22538(16) 0.30055(18) 0.77323(11) 0.0254(6) Uani 1 1 d . . . . .
C21 C 0.09473(16) 0.14553(18) 0.54686(12) 0.0274(6) Uani 1 1 d . . . . .
C32 C 0.14295(17) 0.27236(19) 0.74219(12) 0.0293(6) Uani 1 1 d . . . . .
C27 C 0.33901(16) 0.18481(19) 0.82505(12) 0.0296(6) Uani 1 1 d . . . . .
H27 H 0.3214 0.1880 0.8600 0.035 Uiso 1 1 calc R . . . .
C45 C 0.43676(16) 0.09310(19) 0.64317(12) 0.0295(6) Uani 1 1 d . . . . .
C3 C 0.19903(16) 0.3811(2) 0.42133(12) 0.0291(6) Uani 1 1 d . . . . .
H3 H 0.2040 0.4342 0.3971 0.035 Uiso 1 1 calc R . . . .
C5 C 0.16130(16) 0.21881(19) 0.42924(12) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.1408 0.1595 0.4102 0.035 Uiso 1 1 calc R . . . .
C17 C 0.20057(17) 0.05289(19) 0.52235(12) 0.0300(6) Uani 1 1 d . . . . .
C8 C 0.20277(17) 0.55468(18) 0.52435(12) 0.0293(6) Uani 1 1 d . . . . .
C12 C 0.34044(17) 0.50526(19) 0.52468(12) 0.0312(7) Uani 1 1 d . . . . .
C36 C 0.23993(17) 0.38712(19) 0.80550(11) 0.0301(6) Uani 1 1 d . . . . .
C29 C 0.43232(16) 0.12602(18) 0.77556(12) 0.0294(6) Uani 1 1 d . . . . .
H29 H 0.4793 0.0874 0.7768 0.035 Uiso 1 1 calc R . . . .
C19 C 0.10721(18) -0.02567(19) 0.56825(13) 0.0334(7) Uani 1 1 d . . . . .
C4 C 0.16976(17) 0.2947(2) 0.39379(12) 0.0323(7) Uani 1 1 d . . . . .
H4 H 0.1557 0.2877 0.3510 0.039 Uiso 1 1 calc R . . . .
C20 C 0.06903(17) 0.06198(19) 0.56893(12) 0.0319(7) Uani 1 1 d . . . . .
H20 H 0.0239 0.0654 0.5849 0.038 Uiso 1 1 calc R . . . .
C41 C 0.47225(16) 0.26069(19) 0.66296(13) 0.0295(6) Uani 1 1 d . . . . .
C28 C 0.40605(17) 0.1282(2) 0.82552(12) 0.0326(7) Uani 1 1 d . . . . .
H28 H 0.4340 0.0909 0.8603 0.039 Uiso 1 1 calc R . . . .
C18 C 0.17242(18) -0.02819(19) 0.54496(13) 0.0346(7) Uani 1 1 d . . . . .
H18 H 0.1995 -0.0877 0.5442 0.042 Uiso 1 1 calc R . . . .
C33 C 0.07749(18) 0.3320(2) 0.74379(13) 0.0359(7) Uani 1 1 d . . . . .
H33 H 0.0216 0.3133 0.7222 0.043 Uiso 1 1 calc R . . . .
C44 C 0.48066(18) 0.0918(2) 0.60198(13) 0.0376(7) Uani 1 1 d . . . . .
H44 H 0.4835 0.0340 0.5812 0.045 Uiso 1 1 calc R . . . .
C11 C 0.37090(19) 0.5939(2) 0.54990(13) 0.0377(7) Uani 1 1 d . . . . .
H11 H 0.4286 0.6079 0.5579 0.045 Uiso 1 1 calc R . . . .
C24 C 0.04946(17) 0.23817(19) 0.54830(14) 0.0352(7) Uani 1 1 d . . . . .
H24A H 0.0823 0.2767 0.5831 0.053 Uiso 1 1 calc GR . . . .
H24B H -0.0056 0.2242 0.5522 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.0422 0.2738 0.5106 0.053 Uiso 1 1 calc GR . . . .
C9 C 0.2365(2) 0.64106(19) 0.55055(13) 0.0369(7) Uani 1 1 d . . . . .
H9 H 0.2008 0.6871 0.5598 0.044 Uiso 1 1 calc R . . . .
C35 C 0.1729(2) 0.4439(2) 0.80582(13) 0.0380(7) Uani 1 1 d . . . . .
H35 H 0.1834 0.5029 0.8274 0.046 Uiso 1 1 calc R . . . .
C10 C 0.3205(2) 0.66187(19) 0.56360(13) 0.0367(7) Uani 1 1 d . . . . .
C42 C 0.51515(17) 0.2560(2) 0.62089(14) 0.0384(7) Uani 1 1 d . . . . .
H42 H 0.5417 0.3122 0.6129 0.046 Uiso 1 1 calc R . . . .
C37 C 0.12568(18) 0.1774(2) 0.71026(13) 0.0378(7) Uani 1 1 d . . . . .
H37A H 0.0659 0.1726 0.6871 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.1413 0.1256 0.7403 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.1586 0.1720 0.6825 0.057 Uiso 1 1 calc GR . . . .
C34 C 0.09072(19) 0.4173(2) 0.77552(14) 0.0398(7) Uani 1 1 d . . . . .
C22 C 0.27214(18) 0.0446(2) 0.49731(15) 0.0400(7) Uani 1 1 d . . . . .
H22A H 0.2504 0.0458 0.4528 0.060 Uiso 1 1 calc GR . . . .
H22B H 0.3019 -0.0158 0.5109 0.060 Uiso 1 1 calc GR . . . .
H22C H 0.3107 0.0985 0.5119 0.060 Uiso 1 1 calc GR . . . .
C43 C 0.52046(18) 0.1729(2) 0.59050(14) 0.0420(8) Uani 1 1 d . . . . .
C39 C 0.32742(18) 0.4195(2) 0.84047(14) 0.0425(8) Uani 1 1 d . . . . .
H39A H 0.3639 0.4102 0.8156 0.064 Uiso 1 1 calc GR . . . .
H39B H 0.3487 0.3819 0.8779 0.064 Uiso 1 1 calc GR . . . .
H39C H 0.3266 0.4876 0.8507 0.064 Uiso 1 1 calc GR . . . .
C48 C 0.3928(2) 0.00349(19) 0.65252(15) 0.0421(8) Uani 1 1 d . . . . .
H48A H 0.4188 -0.0197 0.6941 0.063 Uiso 1 1 calc GR . . . .
H48B H 0.3975 -0.0458 0.6237 0.063 Uiso 1 1 calc GR . . . .
H48C H 0.3336 0.0176 0.6458 0.063 Uiso 1 1 calc GR . . . .
C51 C 0.15208(19) 0.6818(2) 0.71551(15) 0.0424(8) Uani 1 1 d . . . . .
H51A H 0.1416 0.6452 0.7489 0.051 Uiso 1 1 calc R . . . .
H51B H 0.1295 0.7473 0.7154 0.051 Uiso 1 1 calc R . . . .
C13 C 0.11060(18) 0.5363(2) 0.50906(15) 0.0430(8) Uani 1 1 d . . . . .
H13A H 0.1017 0.4709 0.5212 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.0833 0.5437 0.4652 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.0866 0.5822 0.5308 0.064 Uiso 1 1 calc GR . . . .
C23 C 0.0768(2) -0.1145(2) 0.59118(15) 0.0476(9) Uani 1 1 d . . . . .
H23A H 0.0937 -0.1124 0.6356 0.071 Uiso 1 1 calc GR . . . .
H23B H 0.1013 -0.1711 0.5785 0.071 Uiso 1 1 calc GR . . . .
H23C H 0.0156 -0.1178 0.5744 0.071 Uiso 1 1 calc GR . . . .
C50 C 0.2427(2) 0.6865(2) 0.72545(16) 0.0468(8) Uani 1 1 d . . . . .
H50A H 0.2531 0.7241 0.6924 0.056 Uiso 1 1 calc R . . . .
H50B H 0.2710 0.7194 0.7644 0.056 Uiso 1 1 calc R . . . .
C54 C 0.2639(2) 0.8957(2) 0.83685(16) 0.0528(9) Uani 1 1 d . . . . .
H54A H 0.2879 0.9583 0.8540 0.063 Uiso 1 1 calc R . . . .
H54B H 0.3105 0.8532 0.8360 0.063 Uiso 1 1 calc R . . . .
C15 C 0.39739(18) 0.4326(2) 0.51136(16) 0.0469(8) Uani 1 1 d . . . . .
H15A H 0.3903 0.3709 0.5293 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.4556 0.4539 0.5288 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.3836 0.4253 0.4673 0.070 Uiso 1 1 calc GR . . . .
C46 C 0.46976(19) 0.3537(2) 0.69456(15) 0.0442(8) Uani 1 1 d . . . . .
H46A H 0.4147 0.3837 0.6767 0.066 Uiso 1 1 calc GR . . . .
H46B H 0.5133 0.3966 0.6898 0.066 Uiso 1 1 calc GR . . . .
H46C H 0.4796 0.3418 0.7379 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.3564(2) 0.7580(2) 0.59059(16) 0.0532(9) Uani 1 1 d . . . . .
H14A H 0.4151 0.7498 0.6155 0.080 Uiso 1 1 calc GR . . . .
H14B H 0.3243 0.7825 0.6159 0.080 Uiso 1 1 calc GR . . . .
H14C H 0.3528 0.8035 0.5577 0.080 Uiso 1 1 calc GR . . . .
C55 C 0.2190(2) 0.8526(3) 0.87587(18) 0.0621(10) Uani 1 1 d . . . . .
H55A H 0.2541 0.8573 0.9191 0.075 Uiso 1 1 calc R . . . .
H55B H 0.1663 0.8880 0.8707 0.075 Uiso 1 1 calc R . . . .
C52 C 0.02333(19) 0.6469(3) 0.64127(17) 0.0570(10) Uani 1 1 d . . . . .
H52A H -0.0021 0.6143 0.6023 0.086 Uiso 1 1 calc GR . . . .
H52B H 0.0088 0.7151 0.6368 0.086 Uiso 1 1 calc GR . . . .
H52C H 0.0022 0.6184 0.6721 0.086 Uiso 1 1 calc GR . . . .
C38 C 0.0189(2) 0.4784(3) 0.77914(18) 0.0625(11) Uani 1 1 d . . . . .
H38A H -0.0331 0.4564 0.7489 0.094 Uiso 1 1 calc GR . . . .
H38B H 0.0292 0.5454 0.7710 0.094 Uiso 1 1 calc GR . . . .
H38C H 0.0139 0.4732 0.8199 0.094 Uiso 1 1 calc GR . . . .
C49 C 0.36285(19) 0.5958(3) 0.73558(18) 0.0609(10) Uani 1 1 d . . . . .
H49A H 0.3832 0.5299 0.7365 0.091 Uiso 1 1 calc GR . . . .
H49B H 0.3922 0.6275 0.7742 0.091 Uiso 1 1 calc GR . . . .
H49C H 0.3734 0.6309 0.7022 0.091 Uiso 1 1 calc GR . . . .
C47 C 0.5676(2) 0.1703(3) 0.54565(18) 0.0721(12) Uani 1 1 d . . . . .
H47A H 0.6273 0.1808 0.5669 0.108 Uiso 1 1 calc GR . . . .
H47B H 0.5464 0.2208 0.5152 0.108 Uiso 1 1 calc GR . . . .
H47C H 0.5597 0.1077 0.5255 0.108 Uiso 1 1 calc GR . . . .
C53 C 0.2514(2) 0.9468(2) 0.73893(17) 0.0619(11) Uani 1 1 d . . . . .
H53A H 0.2115 0.9542 0.6979 0.093 Uiso 1 1 calc GR . . . .
H53B H 0.2963 0.9030 0.7377 0.093 Uiso 1 1 calc GR . . . .
H53C H 0.2753 1.0094 0.7542 0.093 Uiso 1 1 calc GR . . . .
C56 C 0.1617(3) 0.7096(3) 0.8976(2) 0.0850(14) Uani 1 1 d . . . . .
H56A H 0.1503 0.6426 0.8851 0.128 Uiso 1 1 calc GR . . . .
H56B H 0.1090 0.7423 0.8941 0.128 Uiso 1 1 calc GR . . . .
H56C H 0.1987 0.7122 0.9399 0.128 Uiso 1 1 calc GR . . . .


_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
K1 N1 2.794(2) . ?
K1 N3 2.703(2) . ?
K1 O2 2.798(2) . ?
K1 O1 2.629(2) . ?
K1 C31 3.315(3) . ?
K1 C32 3.412(3) . ?
K1 C36 3.351(3) . ?
K1 C33 3.519(3) . ?
K1 C35 3.466(3) . ?
K1 C51 3.505(3) . ?
K1 C13 3.504(3) . ?
K1 C49 3.528(4) . ?
N2 N1 1.307(3) . ?
N2 N3 1.311(3) . ?
N1 C1 1.394(3) . ?
N3 C25 1.396(3) . ?
O2 C51 1.412(4) . ?
O2 C52 1.412(4) . ?
O1 C50 1.391(3) . ?
O1 C49 1.419(3) . ?
O3 C54 1.395(4) . ?
O3 C53 1.418(4) . ?
O4 C55 1.416(4) . ?
O4 C56 1.405(4) . ?
C1 C2 1.413(3) . ?
C1 C6 1.411(3) . ?
C2 C7 1.501(3) . ?
C2 C3 1.378(3) . ?
C26 C25 1.407(3) . ?
C26 C31 1.495(4) . ?
C26 C27 1.388(3) . ?
C25 C30 1.403(3) . ?
C6 C16 1.493(4) . ?
C6 C5 1.391(3) . ?
C16 C21 1.389(4) . ?
C16 C17 1.405(4) . ?
C30 C40 1.483(4) . ?
C30 C29 1.398(4) . ?
C40 C45 1.409(4) . ?
C40 C41 1.395(4) . ?
C7 C8 1.396(4) . ?
C7 C12 1.396(4) . ?
C31 C32 1.401(4) . ?
C31 C36 1.401(4) . ?
C21 C20 1.397(4) . ?
C21 C24 1.506(4) . ?
C32 C33 1.392(4) . ?
C32 C37 1.500(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(4) . ?
C45 C44 1.385(4) . ?
C45 C48 1.504(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(4) . ?
C17 C18 1.393(4) . ?
C17 C22 1.503(4) . ?
C8 C9 1.387(4) . ?
C8 C13 1.500(4) . ?
C12 C11 1.393(4) . ?
C12 C15 1.496(4) . ?
C36 C35 1.381(4) . ?
C36 C39 1.507(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.369(4) . ?
C19 C20 1.384(4) . ?
C19 C18 1.373(4) . ?
C19 C23 1.502(4) . ?
C4 H4 0.9500 . ?
C20 H20 0.9500 . ?
C41 C42 1.392(4) . ?
C41 C46 1.498(4) . ?
C28 H28 0.9500 . ?
C18 H18 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.379(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(4) . ?
C10 C14 1.520(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C34 C38 1.505(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C43 C47 1.500(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.472(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.482(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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
N1 K1 O2 139.69(7) . . ?
N1 K1 C31 95.28(6) . . ?
N1 K1 C32 93.89(6) . . ?
N1 K1 C36 116.01(7) . . ?
N1 K1 C33 112.02(7) . . ?
N1 K1 C35 136.75(7) . . ?
N1 K1 C51 153.59(7) . . ?
N1 K1 C13 68.00(6) . . ?
N1 K1 C49 105.92(8) . . ?
N3 K1 N1 45.65(6) . . ?
N3 K1 O2 170.68(6) . . ?
N3 K1 C31 52.05(7) . . ?
N3 K1 C32 60.85(7) . . ?
N3 K1 C36 70.48(7) . . ?
N3 K1 C33 83.90(7) . . ?
N3 K1 C35 92.43(7) . . ?
N3 K1 C51 148.57(7) . . ?
N3 K1 C13 113.65(7) . . ?
N3 K1 C49 91.81(8) . . ?
O2 K1 C31 124.77(7) . . ?
O2 K1 C32 120.39(7) . . ?
O2 K1 C36 104.04(7) . . ?
O2 K1 C33 97.93(7) . . ?
O2 K1 C35 83.40(7) . . ?
O2 K1 C51 22.52(6) . . ?
O2 K1 C13 72.29(7) . . ?
O2 K1 C49 79.35(7) . . ?
O1 K1 N1 126.08(7) . . ?
O1 K1 N3 109.46(7) . . ?
O1 K1 O2 61.30(6) . . ?
O1 K1 C31 94.63(7) . . ?
O1 K1 C32 114.02(7) . . ?
O1 K1 C36 72.38(7) . . ?
O1 K1 C33 109.87(7) . . ?
O1 K1 C35 70.52(7) . . ?
O1 K1 C51 42.11(7) . . ?
O1 K1 C13 108.19(7) . . ?
O1 K1 C49 20.78(7) . . ?
C31 K1 C32 23.98(6) . . ?
C31 K1 C36 24.26(6) . . ?
C31 K1 C33 41.06(7) . . ?
C31 K1 C35 41.47(7) . . ?
C31 K1 C51 108.20(7) . . ?
C31 K1 C13 156.77(7) . . ?
C31 K1 C49 92.37(8) . . ?
C32 K1 C33 23.10(6) . . ?
C32 K1 C35 47.53(7) . . ?
C32 K1 C51 112.48(8) . . ?
C32 K1 C13 136.63(7) . . ?
C32 K1 C49 115.59(8) . . ?
C36 K1 C32 41.91(6) . . ?
C36 K1 C33 47.31(7) . . ?
C36 K1 C35 23.31(7) . . ?
C36 K1 C51 85.00(7) . . ?
C36 K1 C13 174.86(7) . . ?
C36 K1 C49 75.05(8) . . ?
C33 K1 C49 120.17(8) . . ?
C35 K1 C33 39.64(7) . . ?
C35 K1 C51 67.66(7) . . ?
C35 K1 C13 151.71(7) . . ?
C35 K1 C49 81.32(8) . . ?
C51 K1 C33 93.89(8) . . ?
C51 K1 C49 62.25(8) . . ?
C13 K1 C33 128.89(7) . . ?
C13 K1 C51 92.12(7) . . ?
C13 K1 C49 107.37(8) . . ?
N1 N2 N3 109.18(18) . . ?
N2 N1 K1 99.78(14) . . ?
N2 N1 C1 115.91(19) . . ?
C1 N1 K1 140.89(15) . . ?
N2 N3 K1 104.14(13) . . ?
N2 N3 C25 116.01(19) . . ?
C25 N3 K1 139.60(16) . . ?
C51 O2 K1 108.16(16) . . ?
C52 O2 K1 121.06(18) . . ?
C52 O2 C51 112.5(2) . . ?
C50 O1 K1 120.66(17) . . ?
C50 O1 C49 112.3(2) . . ?
C49 O1 K1 118.14(19) . . ?
C54 O3 C53 111.7(3) . . ?
C56 O4 C55 112.1(3) . . ?
N1 C1 C2 114.2(2) . . ?
N1 C1 C6 126.8(2) . . ?
C6 C1 C2 118.8(2) . . ?
C1 C2 C7 120.2(2) . . ?
C3 C2 C1 120.2(2) . . ?
C3 C2 C7 119.6(2) . . ?
C25 C26 C31 119.3(2) . . ?
C27 C26 C25 120.6(2) . . ?
C27 C26 C31 120.1(2) . . ?
N3 C25 C26 113.5(2) . . ?
N3 C25 C30 126.7(2) . . ?
C30 C25 C26 119.4(2) . . ?
C1 C6 C16 125.1(2) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C16 116.1(2) . . ?
C21 C16 C6 120.1(2) . . ?
C21 C16 C17 119.6(2) . . ?
C17 C16 C6 119.7(2) . . ?
C25 C30 C40 124.4(2) . . ?
C29 C30 C25 117.7(2) . . ?
C29 C30 C40 117.7(2) . . ?
C45 C40 C30 119.9(2) . . ?
C41 C40 C30 120.5(2) . . ?
C41 C40 C45 119.3(3) . . ?
C8 C7 C2 120.9(2) . . ?
C8 C7 C12 120.1(2) . . ?
C12 C7 C2 119.0(2) . . ?
C26 C31 K1 110.51(16) . . ?
C32 C31 K1 81.91(15) . . ?
C32 C31 C26 120.2(2) . . ?
C32 C31 C36 119.5(2) . . ?
C36 C31 K1 79.30(15) . . ?
C36 C31 C26 120.3(2) . . ?
C16 C21 C20 119.2(2) . . ?
C16 C21 C24 121.5(2) . . ?
C20 C21 C24 119.2(3) . . ?
C31 C32 K1 74.11(15) . . ?
C31 C32 C37 120.4(2) . . ?
C33 C32 K1 82.75(16) . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 C37 120.8(2) . . ?
C37 C32 K1 115.51(17) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C40 C45 C48 121.3(3) . . ?
C44 C45 C40 119.6(3) . . ?
C44 C45 C48 119.1(3) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.3(2) . . ?
C4 C5 H5 118.9 . . ?
C16 C17 C22 121.4(2) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C22 119.8(3) . . ?
C7 C8 K1 99.17(16) . . ?
C7 C8 C13 120.7(2) . . ?
C9 C8 K1 94.83(17) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C13 120.0(3) . . ?
C13 C8 K1 76.56(16) . . ?
C7 C12 C15 120.7(2) . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C15 120.9(3) . . ?
C31 C36 K1 76.44(14) . . ?
C31 C36 C39 121.3(2) . . ?
C35 C36 K1 83.01(16) . . ?
C35 C36 C31 119.6(3) . . ?
C35 C36 C39 119.1(3) . . ?
C39 C36 K1 111.24(18) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 C30 122.6(3) . . ?
C28 C29 H29 118.7 . . ?
C20 C19 C23 120.8(3) . . ?
C18 C19 C20 117.5(3) . . ?
C18 C19 C23 121.8(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C21 C20 H20 118.9 . . ?
C19 C20 C21 122.2(3) . . ?
C19 C20 H20 118.9 . . ?
C40 C41 C46 121.8(3) . . ?
C42 C41 C40 119.0(3) . . ?
C42 C41 C46 119.2(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.7(3) . . ?
C19 C18 H18 118.6 . . ?
K1 C33 H33 116.3 . . ?
C32 C33 K1 74.15(16) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 K1 81.14(17) . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 H33 118.8 . . ?
C45 C44 H44 119.3 . . ?
C43 C44 C45 121.5(3) . . ?
C43 C44 H44 119.3 . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.5(3) . . ?
C10 C11 H11 118.8 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(3) . . ?
C10 C9 H9 119.1 . . ?
K1 C35 H35 114.3 . . ?
C36 C35 K1 73.68(16) . . ?
C36 C35 H35 119.0 . . ?
C36 C35 C34 121.9(3) . . ?
C34 C35 K1 83.15(18) . . ?
C34 C35 H35 119.0 . . ?
C11 C10 C9 118.0(3) . . ?
C11 C10 C14 120.7(3) . . ?
C9 C10 C14 121.3(3) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 C41 122.3(3) . . ?
C43 C42 H42 118.8 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C34 C35 117.7(3) . . ?
C33 C34 C38 121.6(3) . . ?
C35 C34 C38 120.7(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C43 C47 120.8(3) . . ?
C42 C43 C44 118.3(3) . . ?
C42 C43 C47 120.9(3) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
K1 C51 H51A 85.3 . . ?
K1 C51 H51B 158.8 . . ?
O2 C51 K1 49.33(12) . . ?
O2 C51 H51A 109.7 . . ?
O2 C51 H51B 109.7 . . ?
O2 C51 C50 109.8(3) . . ?
H51A C51 H51B 108.2 . . ?
C50 C51 K1 79.54(16) . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
K1 C13 H13A 57.1 . . ?
K1 C13 H13B 166.5 . . ?
K1 C13 H13C 76.4 . . ?
C8 C13 K1 78.82(16) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C50 C51 110.3(2) . . ?
O1 C50 H50A 109.6 . . ?
O1 C50 H50B 109.6 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
O3 C54 H54A 109.6 . . ?
O3 C54 H54B 109.6 . . ?
O3 C54 C55 110.5(3) . . ?
H54A C54 H54B 108.1 . . ?
C55 C54 H54A 109.6 . . ?
C55 C54 H54B 109.6 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C55 C54 109.9(3) . . ?
O4 C55 H55A 109.7 . . ?
O4 C55 H55B 109.7 . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
O2 C52 H52A 109.5 . . ?
O2 C52 H52B 109.5 . . ?
O2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
K1 C49 H49A 74.4 . . ?
K1 C49 H49B 143.4 . . ?
K1 C49 H49C 102.7 . . ?
O1 C49 K1 41.09(14) . . ?
O1 C49 H49A 109.5 . . ?
O1 C49 H49B 109.5 . . ?
O1 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O3 C53 H53A 109.5 . . ?
O3 C53 H53B 109.5 . . ?
O3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O4 C56 H56A 109.5 . . ?
O4 C56 H56B 109.5 . . ?
O4 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_olex2_exptl_crystal_mounting_method 
'MiTeGen microloop in type NVH immersion oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dimethoxyethane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_data7
_database_code_depnum_ccdc_archive 'CCDC 1838344'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_audit_creation_date             2018-01-12
_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            '[Li(N3Dmp2)(OC4H8)2].OC4H8'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H66 Li N3 O2, C4 H8 O'
_chemical_formula_sum            'C60 H74 Li N3 O3'
_chemical_formula_weight         892.16
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.9250(4)
_cell_length_b                   17.6801(5)
_cell_length_c                   24.5702(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.2130(10)
_cell_angle_gamma                90
_cell_volume                     5139.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7079
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.165
_cell_measurement_theta_min      2.451
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0596 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.9131. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40773
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.114
_diffrn_reflns_theta_min         2.522
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7361
_reflns_number_total             11155
_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       'SAINT V8.30C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         11155
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.024
_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)+(0.0786P)²+1.3204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1580
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C53 \\sim O2-C56
 with sigma of 0.02
 O2A-C53A \\sim O2A-C56A
 with sigma of 0.02
 C54-C56 \\sim C53-C55
 with sigma of 0.04
 C54A-C56A \\sim C53A-C55A
 with sigma of 0.04
 O2-C54 \\sim O2-C55
 with sigma of 0.04
 O2A-C54A \\sim O2A-C55A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O2 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O2A \\sim C53A \\sim C54A \\sim C55A \\sim C56A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O2, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2A, C53A, C54A, C55A, C56A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O2A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=
 Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=1-FVAR(1)
 Sof(O2)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C60(H60A,
 H60B), C59(H59A,H59B), C58(H58A,H58B), C57(H57A,H57B), C53(H53A,H53B),
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C53A(H53C,H53D), C54A(H54C,
 H54D), C55A(H55C,H55D), C56A(H56C,H56D)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C20(H20), C27(H27),
 C28(H28), C29(H29), C33(H33), C35(H35), C42(H42), C44(H44)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_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
O1 O 0.17325(11) 0.80687(8) 0.12775(6) 0.0317(3) Uani 1 1 d . . . . .
N1 N 0.15161(12) 0.73589(8) 0.25016(6) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.07302(14) 0.76774(10) 0.28169(7) 0.0197(4) Uani 1 1 d . . . . .
Li1 Li 0.1977(3) 0.71617(19) 0.17298(13) 0.0310(8) Uani 1 1 d . . . . .
N2 N 0.25174(12) 0.71806(8) 0.27613(6) 0.0182(3) Uani 1 1 d . . . . .
C2 C -0.04275(15) 0.75307(10) 0.26307(8) 0.0247(4) Uani 1 1 d . . . . .
N3 N 0.31857(12) 0.69920(8) 0.23972(6) 0.0183(3) Uani 1 1 d . . . . .
C3 C -0.12690(16) 0.78722(12) 0.28875(9) 0.0342(5) Uani 1 1 d . . . . .
H3 H -0.2038 0.7759 0.2765 0.041 Uiso 1 1 calc R . . . .
C4 C -0.10129(17) 0.83724(13) 0.33162(9) 0.0388(5) Uani 1 1 d . . . . .
H4 H -0.1597 0.8611 0.3483 0.047 Uiso 1 1 calc R . . . .
C5 C 0.01062(17) 0.85190(11) 0.34975(9) 0.0317(5) Uani 1 1 d . . . . .
H5 H 0.0284 0.8863 0.3793 0.038 Uiso 1 1 calc R . . . .
C6 C 0.09892(15) 0.81817(10) 0.32635(7) 0.0227(4) Uani 1 1 d . . . . .
C7 C -0.07947(14) 0.70149(10) 0.21566(8) 0.0224(4) Uani 1 1 d . . . . .
C8 C -0.06295(15) 0.62298(10) 0.22045(8) 0.0237(4) Uani 1 1 d . . . . .
C9 C -0.10180(15) 0.57603(11) 0.17681(8) 0.0272(4) Uani 1 1 d . . . . .
H9 H -0.0885 0.5232 0.1802 0.033 Uiso 1 1 calc R . . . .
C10 C -0.15962(16) 0.60420(11) 0.12838(8) 0.0280(4) Uani 1 1 d . . . . .
C11 C -0.17987(15) 0.68107(11) 0.12510(8) 0.0280(4) Uani 1 1 d . . . . .
H11 H -0.2211 0.7010 0.0927 0.034 Uiso 1 1 calc R . . . .
C12 C -0.14196(14) 0.73052(11) 0.16765(8) 0.0245(4) Uani 1 1 d . . . . .
C13 C -0.01013(17) 0.58914(12) 0.27380(8) 0.0328(5) Uani 1 1 d . . . . .
H13A H 0.0648 0.6114 0.2841 0.049 Uiso 1 1 calc GR . . . .
H13B H -0.0027 0.5343 0.2695 0.049 Uiso 1 1 calc GR . . . .
H13C H -0.0581 0.5996 0.3025 0.049 Uiso 1 1 calc GR . . . .
C14 C -0.2007(2) 0.55214(14) 0.08105(9) 0.0429(6) Uani 1 1 d . . . . .
H14A H -0.1501 0.5561 0.0527 0.064 Uiso 1 1 calc GR . . . .
H14B H -0.2774 0.5668 0.0656 0.064 Uiso 1 1 calc GR . . . .
H14C H -0.2012 0.4999 0.0943 0.064 Uiso 1 1 calc GR . . . .
C15 C -0.17437(16) 0.81294(11) 0.16177(9) 0.0341(5) Uani 1 1 d . . . . .
H15A H -0.2475 0.8209 0.1752 0.051 Uiso 1 1 calc GR . . . .
H15B H -0.1800 0.8276 0.1231 0.051 Uiso 1 1 calc GR . . . .
H15C H -0.1167 0.8439 0.1833 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.21506(15) 0.84255(10) 0.35077(7) 0.0219(4) Uani 1 1 d . . . . .
C17 C 0.27947(16) 0.89193(10) 0.32277(7) 0.0239(4) Uani 1 1 d . . . . .
C18 C 0.38061(16) 0.92078(11) 0.34987(8) 0.0290(4) Uani 1 1 d . . . . .
H18 H 0.4240 0.9545 0.3308 0.035 Uiso 1 1 calc R . . . .
C19 C 0.41930(17) 0.90181(11) 0.40350(9) 0.0325(5) Uani 1 1 d . . . . .
C20 C 0.35398(18) 0.85352(11) 0.43061(8) 0.0320(5) Uani 1 1 d . . . . .
H20 H 0.3789 0.8407 0.4677 0.038 Uiso 1 1 calc R . . . .
C21 C 0.25289(17) 0.82292(10) 0.40544(8) 0.0263(4) Uani 1 1 d . . . . .
C22 C 0.24310(18) 0.91328(11) 0.26406(8) 0.0310(5) Uani 1 1 d . . . . .
H22A H 0.2565 0.8707 0.2402 0.046 Uiso 1 1 calc GR . . . .
H22B H 0.2866 0.9572 0.2544 0.046 Uiso 1 1 calc GR . . . .
H22C H 0.1624 0.9258 0.2593 0.046 Uiso 1 1 calc GR . . . .
C23 C 0.5314(2) 0.93172(15) 0.43122(11) 0.0510(7) Uani 1 1 d . . . . .
H23A H 0.5801 0.9445 0.4033 0.077 Uiso 1 1 calc GR . . . .
H23B H 0.5681 0.8929 0.4558 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.5182 0.9770 0.4525 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.1880(2) 0.76813(12) 0.43614(9) 0.0380(5) Uani 1 1 d . . . . .
H24A H 0.1195 0.7927 0.4458 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.2351 0.7520 0.4697 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.1670 0.7239 0.4130 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.42399(14) 0.66742(10) 0.26002(7) 0.0194(4) Uani 1 1 d . . . . .
C26 C 0.51420(15) 0.68151(10) 0.22900(7) 0.0222(4) Uani 1 1 d . . . . .
C27 C 0.61898(15) 0.64655(11) 0.24271(8) 0.0268(4) Uani 1 1 d . . . . .
H27 H 0.6781 0.6558 0.2210 0.032 Uiso 1 1 calc R . . . .
C28 C 0.63786(16) 0.59872(11) 0.28734(8) 0.0298(5) Uani 1 1 d . . . . .
H28 H 0.7094 0.5753 0.2966 0.036 Uiso 1 1 calc R . . . .
C29 C 0.55081(16) 0.58561(10) 0.31823(8) 0.0263(4) Uani 1 1 d . . . . .
H29 H 0.5641 0.5531 0.3492 0.032 Uiso 1 1 calc R . . . .
C30 C 0.44367(15) 0.61833(10) 0.30578(7) 0.0214(4) Uani 1 1 d . . . . .
C31 C 0.50907(14) 0.73800(10) 0.18316(8) 0.0221(4) Uani 1 1 d . . . . .
C32 C 0.51061(15) 0.71491(11) 0.12867(8) 0.0246(4) Uani 1 1 d . . . . .
C33 C 0.52525(15) 0.76855(12) 0.08872(8) 0.0282(4) Uani 1 1 d . . . . .
H33 H 0.5271 0.7523 0.0520 0.034 Uiso 1 1 calc R . . . .
C34 C 0.53731(15) 0.84517(12) 0.10095(8) 0.0293(5) Uani 1 1 d . . . . .
C35 C 0.53338(15) 0.86748(11) 0.15476(8) 0.0283(4) Uani 1 1 d . . . . .
H35 H 0.5397 0.9197 0.1637 0.034 Uiso 1 1 calc R . . . .
C36 C 0.52033(14) 0.81519(11) 0.19614(8) 0.0252(4) Uani 1 1 d . . . . .
C37 C 0.49893(19) 0.63235(12) 0.11327(9) 0.0348(5) Uani 1 1 d . . . . .
H37A H 0.5702 0.6061 0.1251 0.052 Uiso 1 1 calc GR . . . .
H37B H 0.4806 0.6277 0.0734 0.052 Uiso 1 1 calc GR . . . .
H37C H 0.4383 0.6096 0.1313 0.052 Uiso 1 1 calc GR . . . .
C38 C 0.5544(2) 0.90334(13) 0.05779(10) 0.0434(6) Uani 1 1 d . . . . .
H38A H 0.6135 0.8860 0.0364 0.065 Uiso 1 1 calc GR . . . .
H38B H 0.5772 0.9515 0.0756 0.065 Uiso 1 1 calc GR . . . .
H38C H 0.4836 0.9103 0.0334 0.065 Uiso 1 1 calc GR . . . .
C39 C 0.52487(18) 0.84185(12) 0.25461(9) 0.0342(5) Uani 1 1 d . . . . .
H39A H 0.4594 0.8221 0.2705 0.051 Uiso 1 1 calc GR . . . .
H39B H 0.5237 0.8973 0.2554 0.051 Uiso 1 1 calc GR . . . .
H39C H 0.5945 0.8235 0.2760 0.051 Uiso 1 1 calc GR . . . .
C40 C 0.35905(15) 0.59580(10) 0.34272(7) 0.0214(4) Uani 1 1 d . . . . .
C41 C 0.27526(15) 0.54206(10) 0.32630(7) 0.0232(4) Uani 1 1 d . . . . .
C42 C 0.20751(16) 0.51516(11) 0.36433(8) 0.0272(4) Uani 1 1 d . . . . .
H42 H 0.1503 0.4791 0.3528 0.033 Uiso 1 1 calc R . . . .
C43 C 0.22095(16) 0.53937(11) 0.41846(8) 0.0284(4) Uani 1 1 d . . . . .
C44 C 0.30397(16) 0.59306(11) 0.43383(8) 0.0279(4) Uani 1 1 d . . . . .
H44 H 0.3139 0.6107 0.4706 0.033 Uiso 1 1 calc R . . . .
C45 C 0.37286(15) 0.62174(10) 0.39726(7) 0.0243(4) Uani 1 1 d . . . . .
C46 C 0.25980(18) 0.51299(12) 0.26823(8) 0.0320(5) Uani 1 1 d . . . . .
H46A H 0.2268 0.5528 0.2435 0.048 Uiso 1 1 calc GR . . . .
H46B H 0.2093 0.4691 0.2656 0.048 Uiso 1 1 calc GR . . . .
H46C H 0.3333 0.4981 0.2577 0.048 Uiso 1 1 calc GR . . . .
C47 C 0.15083(19) 0.50729(15) 0.45992(9) 0.0441(6) Uani 1 1 d . . . . .
H47A H 0.1054 0.5477 0.4735 0.066 Uiso 1 1 calc GR . . . .
H47B H 0.2008 0.4855 0.4906 0.066 Uiso 1 1 calc GR . . . .
H47C H 0.1007 0.4679 0.4426 0.066 Uiso 1 1 calc GR . . . .
C48 C 0.46240(18) 0.67973(12) 0.41588(9) 0.0349(5) Uani 1 1 d . . . . .
H48A H 0.5371 0.6558 0.4192 0.052 Uiso 1 1 calc GR . . . .
H48B H 0.4490 0.7002 0.4516 0.052 Uiso 1 1 calc GR . . . .
H48C H 0.4592 0.7209 0.3890 0.052 Uiso 1 1 calc GR . . . .
C49 C 0.24798(18) 0.83849(12) 0.09295(9) 0.0367(5) Uani 1 1 d . . . . .
H49A H 0.2167 0.8332 0.0539 0.044 Uiso 1 1 calc R . . . .
H49B H 0.3229 0.8136 0.0989 0.044 Uiso 1 1 calc R . . . .
C50 C 0.25665(18) 0.92041(12) 0.10952(9) 0.0379(5) Uani 1 1 d . . . . .
H50A H 0.2800 0.9522 0.0797 0.045 Uiso 1 1 calc R . . . .
H50B H 0.3110 0.9275 0.1431 0.045 Uiso 1 1 calc R . . . .
C51 C 0.1374(2) 0.93874(13) 0.12001(10) 0.0440(6) Uani 1 1 d . . . . .
H51A H 0.0940 0.9620 0.0872 0.053 Uiso 1 1 calc R . . . .
H51B H 0.1376 0.9738 0.1514 0.053 Uiso 1 1 calc R . . . .
C52 C 0.08733(17) 0.86259(13) 0.13270(9) 0.0371(5) Uani 1 1 d . . . . .
H52A H 0.0658 0.8624 0.1703 0.044 Uiso 1 1 calc R . . . .
H52B H 0.0192 0.8518 0.1065 0.044 Uiso 1 1 calc R . . . .
O3 O 0.9615(2) 0.67687(17) 0.48066(10) 0.0953(8) Uani 1 1 d . . . . .
C60 C 0.8934(3) 0.7363(3) 0.49344(16) 0.127(2) Uani 1 1 d . . . . .
H60A H 0.9284 0.7849 0.4847 0.152 Uiso 1 1 calc R . . . .
H60B H 0.8872 0.7356 0.5332 0.152 Uiso 1 1 calc R . . . .
C59 C 0.7803(3) 0.7306(3) 0.46254(19) 0.1175(16) Uani 1 1 d . . . . .
H59A H 0.7566 0.7791 0.4445 0.141 Uiso 1 1 calc R . . . .
H59B H 0.7235 0.7150 0.4865 0.141 Uiso 1 1 calc R . . . .
C58 C 0.7968(3) 0.6701(2) 0.42080(15) 0.0900(12) Uani 1 1 d . . . . .
H58A H 0.7563 0.6231 0.4285 0.108 Uiso 1 1 calc R . . . .
H58B H 0.7689 0.6875 0.3832 0.108 Uiso 1 1 calc R . . . .
C57 C 0.9197(3) 0.6574(2) 0.42690(15) 0.0835(10) Uani 1 1 d . . . . .
H57A H 0.9363 0.6036 0.4198 0.100 Uiso 1 1 calc R . . . .
H57B H 0.9550 0.6891 0.4006 0.100 Uiso 1 1 calc R . . . .
O2 O 0.1758(9) 0.6328(7) 0.1187(5) 0.0282(19) Uani 0.530(11) 1 d D U P A 1
C53 C 0.1815(15) 0.5507(8) 0.1236(6) 0.033(2) Uani 0.530(11) 1 d D U P A 1
H53A H 0.1176 0.5310 0.1416 0.040 Uiso 0.530(11) 1 calc R . P A 1
H53B H 0.2533 0.5347 0.1452 0.040 Uiso 0.530(11) 1 calc R . P A 1
C54 C 0.1747(8) 0.5232(5) 0.0662(4) 0.050(2) Uani 0.530(11) 1 d D U P A 1
H54A H 0.1387 0.4727 0.0624 0.061 Uiso 0.530(11) 1 calc R . P A 1
H54B H 0.2507 0.5202 0.0542 0.061 Uiso 0.530(11) 1 calc R . P A 1
C55 C 0.1023(6) 0.5823(6) 0.0334(4) 0.0420(18) Uani 0.530(11) 1 d D U P A 1
H55A H 0.1346 0.5950 -0.0007 0.050 Uiso 0.530(11) 1 calc R . P A 1
H55B H 0.0244 0.5632 0.0234 0.050 Uiso 0.530(11) 1 calc R . P A 1
C56 C 0.1019(6) 0.6475(3) 0.0680(2) 0.0318(13) Uani 0.530(11) 1 d D U P A 1
H56A H 0.0241 0.6579 0.0761 0.038 Uiso 0.530(11) 1 calc R . P A 1
H56B H 0.1291 0.6923 0.0493 0.038 Uiso 0.530(11) 1 calc R . P A 1
O2A O 0.1780(14) 0.6369(10) 0.1182(7) 0.050(3) Uani 0.470(11) 1 d D U P A 2
C53A C 0.184(2) 0.5581(11) 0.1278(8) 0.046(3) Uani 0.470(11) 1 d D U P A 2
H53C H 0.1396 0.5441 0.1576 0.055 Uiso 0.470(11) 1 calc R . P A 2
H53D H 0.2638 0.5426 0.1386 0.055 Uiso 0.470(11) 1 calc R . P A 2
C54A C 0.1354(10) 0.5181(6) 0.0727(5) 0.052(2) Uani 0.470(11) 1 d D U P A 2
H54C H 0.1819 0.4741 0.0647 0.062 Uiso 0.470(11) 1 calc R . P A 2
H54D H 0.0563 0.5016 0.0735 0.062 Uiso 0.470(11) 1 calc R . P A 2
C55A C 0.1425(11) 0.5796(7) 0.0325(4) 0.061(3) Uani 0.470(11) 1 d D U P A 2
H55C H 0.2037 0.5686 0.0099 0.073 Uiso 0.470(11) 1 calc R . P A 2
H55D H 0.0705 0.5832 0.0077 0.073 Uiso 0.470(11) 1 calc R . P A 2
C56A C 0.1654(10) 0.6515(3) 0.0615(2) 0.050(2) Uani 0.470(11) 1 d D U P A 2
H56C H 0.2354 0.6746 0.0511 0.060 Uiso 0.470(11) 1 calc R . P A 2
H56D H 0.1022 0.6872 0.0516 0.060 Uiso 0.470(11) 1 calc R . P A 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
O1 Li1 1.952(4) . ?
O1 C49 1.425(3) . ?
O1 C52 1.437(2) . ?
N1 C1 1.406(2) . ?
N1 Li1 2.069(4) . ?
N1 N2 1.3195(19) . ?
C1 C2 1.423(2) . ?
C1 C6 1.417(3) . ?
Li1 N3 2.065(3) . ?
Li1 O2 1.983(15) . ?
Li1 O2A 1.94(2) . ?
N2 N3 1.314(2) . ?
C2 C3 1.389(3) . ?
C2 C7 1.501(3) . ?
N3 C25 1.410(2) . ?
C3 C4 1.380(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.395(3) . ?
C6 C16 1.502(2) . ?
C7 C8 1.405(3) . ?
C7 C12 1.410(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.505(3) . ?
C9 C10 1.391(3) . ?
C10 C11 1.381(3) . ?
C10 C14 1.515(3) . ?
C11 C12 1.394(3) . ?
C12 C15 1.510(3) . ?
C16 C17 1.399(3) . ?
C16 C21 1.406(3) . ?
C17 C18 1.399(3) . ?
C17 C22 1.501(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.382(3) . ?
C19 C23 1.517(3) . ?
C20 C21 1.393(3) . ?
C21 C24 1.501(3) . ?
C25 C26 1.416(3) . ?
C25 C30 1.416(3) . ?
C26 C27 1.397(2) . ?
C26 C31 1.501(3) . ?
C27 C28 1.381(3) . ?
C28 C29 1.380(3) . ?
C29 C30 1.401(2) . ?
C30 C40 1.494(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.404(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.510(3) . ?
C33 C34 1.391(3) . ?
C34 C35 1.386(3) . ?
C34 C38 1.509(3) . ?
C35 C36 1.397(3) . ?
C36 C39 1.506(3) . ?
C40 C41 1.401(2) . ?
C40 C45 1.406(3) . ?
C41 C42 1.393(3) . ?
C41 C46 1.506(3) . ?
C42 C43 1.387(3) . ?
C43 C44 1.389(3) . ?
C43 C47 1.508(3) . ?
C44 C45 1.387(3) . ?
C45 C48 1.509(3) . ?
C49 C50 1.505(3) . ?
C50 C51 1.512(3) . ?
C51 C52 1.521(3) . ?
O3 C60 1.388(5) . ?
O3 C57 1.396(4) . ?
C60 C59 1.466(5) . ?
C59 C58 1.512(5) . ?
C58 C57 1.472(5) . ?
O2 C53 1.458(13) . ?
O2 C56 1.457(10) . ?
C53 C54 1.484(17) . ?
C54 C55 1.521(14) . ?
C55 C56 1.433(10) . ?
O2A C53A 1.414(16) . ?
O2A C56A 1.407(16) . ?
C53A C54A 1.57(2) . ?
C54A C55A 1.479(18) . ?
C55A C56A 1.466(12) . ?

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
C49 O1 Li1 127.18(16) . . ?
C49 O1 C52 106.75(16) . . ?
C52 O1 Li1 124.88(16) . . ?
C1 N1 Li1 147.60(14) . . ?
N2 N1 C1 117.03(14) . . ?
N2 N1 Li1 94.29(14) . . ?
N1 C1 C2 115.90(15) . . ?
N1 C1 C6 125.65(15) . . ?
C6 C1 C2 118.16(16) . . ?
O1 Li1 N1 110.21(16) . . ?
O1 Li1 N3 127.65(18) . . ?
O1 Li1 O2 103.3(3) . . ?
N3 Li1 N1 62.34(11) . . ?
O2 Li1 N1 135.6(4) . . ?
O2 Li1 N3 116.5(3) . . ?
O2A Li1 O1 101.7(4) . . ?
O2A Li1 N1 137.4(5) . . ?
O2A Li1 N3 117.3(4) . . ?
N3 N2 N1 108.72(13) . . ?
C1 C2 C7 122.49(16) . . ?
C3 C2 C1 120.14(17) . . ?
C3 C2 C7 117.37(16) . . ?
N2 N3 Li1 94.66(13) . . ?
N2 N3 C25 116.79(14) . . ?
C25 N3 Li1 147.29(15) . . ?
C4 C3 C2 121.48(18) . . ?
C5 C4 C3 118.68(19) . . ?
C4 C5 C6 122.48(18) . . ?
C1 C6 C16 126.17(16) . . ?
C5 C6 C1 119.04(17) . . ?
C5 C6 C16 114.74(16) . . ?
C8 C7 C2 120.74(16) . . ?
C8 C7 C12 118.91(17) . . ?
C12 C7 C2 120.00(16) . . ?
C7 C8 C13 120.31(17) . . ?
C9 C8 C7 119.75(17) . . ?
C9 C8 C13 119.82(17) . . ?
C8 C9 C10 121.88(18) . . ?
C9 C10 C14 121.14(19) . . ?
C11 C10 C9 117.81(18) . . ?
C11 C10 C14 121.05(18) . . ?
C10 C11 C12 122.40(18) . . ?
C7 C12 C15 122.22(17) . . ?
C11 C12 C7 119.11(17) . . ?
C11 C12 C15 118.60(17) . . ?
C17 C16 C6 121.21(16) . . ?
C17 C16 C21 119.59(17) . . ?
C21 C16 C6 118.70(17) . . ?
C16 C17 C22 121.26(17) . . ?
C18 C17 C16 119.16(17) . . ?
C18 C17 C22 119.56(18) . . ?
C19 C18 C17 122.01(19) . . ?
C18 C19 C20 117.95(18) . . ?
C18 C19 C23 120.9(2) . . ?
C20 C19 C23 121.1(2) . . ?
C19 C20 C21 122.32(18) . . ?
C16 C21 C24 121.04(18) . . ?
C20 C21 C16 118.96(18) . . ?
C20 C21 C24 119.98(18) . . ?
N3 C25 C26 116.32(15) . . ?
N3 C25 C30 125.20(16) . . ?
C26 C25 C30 118.27(15) . . ?
C25 C26 C31 123.97(15) . . ?
C27 C26 C25 120.62(17) . . ?
C27 C26 C31 115.23(17) . . ?
C28 C27 C26 120.95(19) . . ?
C29 C28 C27 118.73(17) . . ?
C28 C29 C30 122.61(18) . . ?
C25 C30 C40 126.06(15) . . ?
C29 C30 C25 118.82(17) . . ?
C29 C30 C40 115.11(16) . . ?
C32 C31 C26 121.25(16) . . ?
C32 C31 C36 119.18(17) . . ?
C36 C31 C26 118.86(16) . . ?
C31 C32 C37 120.60(17) . . ?
C33 C32 C31 119.54(17) . . ?
C33 C32 C37 119.85(17) . . ?
C34 C33 C32 122.01(19) . . ?
C33 C34 C38 122.08(19) . . ?
C35 C34 C33 117.91(18) . . ?
C35 C34 C38 120.01(19) . . ?
C34 C35 C36 121.74(18) . . ?
C31 C36 C39 120.77(18) . . ?
C35 C36 C31 119.60(18) . . ?
C35 C36 C39 119.54(17) . . ?
C41 C40 C30 121.18(16) . . ?
C41 C40 C45 119.31(18) . . ?
C45 C40 C30 119.00(16) . . ?
C40 C41 C46 120.16(18) . . ?
C42 C41 C40 119.41(17) . . ?
C42 C41 C46 120.43(17) . . ?
C43 C42 C41 122.05(18) . . ?
C42 C43 C44 117.66(19) . . ?
C42 C43 C47 121.65(18) . . ?
C44 C43 C47 120.67(18) . . ?
C45 C44 C43 122.23(18) . . ?
C40 C45 C48 120.27(18) . . ?
C44 C45 C40 119.34(17) . . ?
C44 C45 C48 120.39(17) . . ?
O1 C49 C50 104.02(17) . . ?
C49 C50 C51 102.61(18) . . ?
C50 C51 C52 104.29(17) . . ?
O1 C52 C51 106.69(17) . . ?
C60 O3 C57 104.5(3) . . ?
O3 C60 C59 110.9(3) . . ?
C60 C59 C58 102.1(3) . . ?
C57 C58 C59 104.6(3) . . ?
O3 C57 C58 107.0(3) . . ?
C53 O2 Li1 133.1(9) . . ?
C56 O2 Li1 117.2(7) . . ?
C56 O2 C53 105.4(10) . . ?
O2 C53 C54 104.5(10) . . ?
C53 C54 C55 103.9(8) . . ?
C56 C55 C54 106.4(6) . . ?
C55 C56 O2 108.5(7) . . ?
C53A O2A Li1 126.8(12) . . ?
C56A O2A Li1 123.0(11) . . ?
C56A O2A C53A 110.0(16) . . ?
O2A C53A C54A 107.1(13) . . ?
C55A C54A C53A 101.4(10) . . ?
C56A C55A C54A 109.6(8) . . ?
O2A C56A C55A 108.2(10) . . ?

_olex2_exptl_crystal_mounting_method 
'MiTeGen microloop in type NVH immersion oil'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
