# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_t
_database_code_depnum_ccdc_archive 'CCDC 2014284'
loop_
_audit_author_name
_audit_author_address
liyafei
;SOOCHOW UNIVERSITY
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H56 Li2 N6'
_chemical_formula_sum            'C44 H56 Li2 N6'
_chemical_formula_weight         682.82
_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                   11.2500(8)
_cell_length_b                   17.6853(11)
_cell_length_c                   21.0440(15)
_cell_angle_alpha                90
_cell_angle_beta                 93.665(2)
_cell_angle_gamma                90
_cell_volume                     4178.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5735
_cell_measurement_temperature    189(2)
_cell_measurement_theta_max      26.808
_cell_measurement_theta_min      2.309
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5367
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1433 before and 0.0832 after correction. The Ratio of minimum to maximum transmission is 0.7198. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1065
_diffrn_reflns_av_unetI/netI     0.0637
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50327
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.932
_diffrn_ambient_temperature      189.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4510
_reflns_number_total             7330
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.294
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.098
_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)+(0.0784P)²+0.0418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1686
_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 Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C31(H31), C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C25(H25), C33(H33), C34(H34), C35(H35), C41(H41), C42(H42), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C)
;
_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
N1 N 0.37187(15) 0.20552(9) 0.27070(8) 0.0383(4) Uani 1 1 d . . . . .
C1 C 0.3980(2) 0.07493(12) 0.23368(13) 0.0605(7) Uani 1 1 d . . . . .
H1A H 0.4827 0.0872 0.2411 0.091 Uiso 1 1 calc GR . . . .
H1B H 0.3818 0.0595 0.1892 0.091 Uiso 1 1 calc GR . . . .
H1C H 0.3775 0.0335 0.2619 0.091 Uiso 1 1 calc GR . . . .
Li1 Li 0.2795(3) 0.29593(19) 0.28312(19) 0.0482(9) Uani 1 1 d . . . . .
Li2 Li 0.1201(3) 0.3301(2) 0.36662(18) 0.0507(10) Uani 1 1 d . . . . .
C2 C 0.32409(19) 0.14353(11) 0.24730(10) 0.0395(5) Uani 1 1 d . . . . .
N2 N 0.11911(15) 0.25668(9) 0.26134(9) 0.0431(5) Uani 1 1 d . . . . .
N3 N 0.00989(15) 0.35852(9) 0.29394(9) 0.0440(5) Uani 1 1 d . . . . .
C3 C 0.19857(18) 0.13566(11) 0.23241(10) 0.0415(5) Uani 1 1 d . . . . .
H3 H 0.1748 0.0869 0.2175 0.050 Uiso 1 1 calc R . . . .
N4 N 0.12286(16) 0.30620(10) 0.45576(9) 0.0457(5) Uani 1 1 d . . . . .
C4 C 0.10657(19) 0.18631(11) 0.23601(10) 0.0416(5) Uani 1 1 d . . . . .
N5 N 0.27196(15) 0.38733(10) 0.36583(9) 0.0459(5) Uani 1 1 d . . . . .
C5 C -0.0158(2) 0.15791(13) 0.21465(14) 0.0620(7) Uani 1 1 d . . . . .
H5A H -0.0747 0.1801 0.2415 0.093 Uiso 1 1 calc GR . . . .
H5B H -0.0178 0.1027 0.2184 0.093 Uiso 1 1 calc GR . . . .
H5C H -0.0345 0.1724 0.1702 0.093 Uiso 1 1 calc GR . . . .
C6 C 0.03534(18) 0.31249(11) 0.24521(11) 0.0396(5) Uani 1 1 d . . . . .
N6 N 0.28084(17) 0.40348(10) 0.25783(10) 0.0499(5) Uani 1 1 d . . . . .
C7 C -0.0096(2) 0.32841(13) 0.18297(11) 0.0499(6) Uani 1 1 d . . . . .
H7 H 0.0080 0.2959 0.1489 0.060 Uiso 1 1 calc R . . . .
C8 C -0.0792(2) 0.39109(13) 0.17168(12) 0.0551(6) Uani 1 1 d . . . . .
H8 H -0.1096 0.4023 0.1296 0.066 Uiso 1 1 calc R . . . .
C9 C -0.1049(2) 0.43778(13) 0.22121(12) 0.0572(7) Uani 1 1 d . . . . .
H9 H -0.1533 0.4814 0.2142 0.069 Uiso 1 1 calc R . . . .
C10 C -0.0589(2) 0.41952(12) 0.28077(12) 0.0523(6) Uani 1 1 d . . . . .
H10 H -0.0765 0.4518 0.3150 0.063 Uiso 1 1 calc R . . . .
C11 C 0.49686(18) 0.21232(11) 0.28664(10) 0.0394(5) Uani 1 1 d . . . . .
C12 C 0.56818(19) 0.25093(11) 0.24466(11) 0.0425(5) Uani 1 1 d . . . . .
C13 C 0.6870(2) 0.26496(12) 0.26387(13) 0.0511(6) Uani 1 1 d . . . . .
H13 H 0.7358 0.2913 0.2361 0.061 Uiso 1 1 calc R . . . .
C14 C 0.7349(2) 0.24136(13) 0.32234(13) 0.0558(7) Uani 1 1 d . . . . .
H14 H 0.8160 0.2514 0.3347 0.067 Uiso 1 1 calc R . . . .
C15 C 0.6646(2) 0.20325(12) 0.36271(12) 0.0528(6) Uani 1 1 d . . . . .
H15 H 0.6986 0.1867 0.4028 0.063 Uiso 1 1 calc R . . . .
C16 C 0.5448(2) 0.18806(11) 0.34653(11) 0.0437(6) Uani 1 1 d . . . . .
C17 C 0.4702(2) 0.14947(13) 0.39438(11) 0.0562(6) Uani 1 1 d . . . . .
H17 H 0.3862 0.1469 0.3758 0.067 Uiso 1 1 calc R . . . .
C18 C 0.5126(4) 0.06863(17) 0.40923(17) 0.1096(13) Uani 1 1 d . . . . .
H18A H 0.5088 0.0388 0.3699 0.164 Uiso 1 1 calc GR . . . .
H18B H 0.4612 0.0455 0.4397 0.164 Uiso 1 1 calc GR . . . .
H18C H 0.5949 0.0699 0.4276 0.164 Uiso 1 1 calc GR . . . .
C19 C 0.4709(3) 0.19374(18) 0.45571(14) 0.0839(9) Uani 1 1 d . . . . .
H19A H 0.4382 0.2443 0.4471 0.126 Uiso 1 1 calc GR . . . .
H19B H 0.5528 0.1981 0.4742 0.126 Uiso 1 1 calc GR . . . .
H19C H 0.4221 0.1675 0.4857 0.126 Uiso 1 1 calc GR . . . .
C20 C 0.5191(2) 0.27555(13) 0.17939(12) 0.0548(6) Uani 1 1 d . . . . .
H20 H 0.4303 0.2729 0.1789 0.066 Uiso 1 1 calc R . . . .
C21 C 0.5525(3) 0.35690(15) 0.16249(16) 0.0862(10) Uani 1 1 d . . . . .
H21A H 0.5330 0.3909 0.1971 0.129 Uiso 1 1 calc GR . . . .
H21B H 0.5078 0.3721 0.1231 0.129 Uiso 1 1 calc GR . . . .
H21C H 0.6381 0.3597 0.1565 0.129 Uiso 1 1 calc GR . . . .
C22 C 0.5593(3) 0.22082(17) 0.12842(13) 0.0864(9) Uani 1 1 d . . . . .
H22A H 0.6464 0.2213 0.1284 0.130 Uiso 1 1 calc GR . . . .
H22B H 0.5250 0.2366 0.0865 0.130 Uiso 1 1 calc GR . . . .
H22C H 0.5320 0.1696 0.1377 0.130 Uiso 1 1 calc GR . . . .
C23 C 0.3390(2) 0.39823(13) 0.42081(13) 0.0546(6) Uani 1 1 d . . . . .
C24 C 0.4561(2) 0.4411(2) 0.42020(15) 0.0889(10) Uani 1 1 d . . . . .
H24A H 0.5111 0.4225 0.4547 0.133 Uiso 1 1 calc GR . . . .
H24B H 0.4415 0.4952 0.4263 0.133 Uiso 1 1 calc GR . . . .
H24C H 0.4911 0.4333 0.3792 0.133 Uiso 1 1 calc GR . . . .
C25 C 0.3121(2) 0.36768(15) 0.47813(12) 0.0588(7) Uani 1 1 d . . . . .
H25 H 0.3710 0.3760 0.5118 0.071 Uiso 1 1 calc R . . . .
C26 C 0.2111(2) 0.32553(14) 0.49605(12) 0.0536(6) Uani 1 1 d . . . . .
C27 C 0.2136(3) 0.30365(19) 0.56584(12) 0.0795(9) Uani 1 1 d . . . . .
H27A H 0.1321 0.2954 0.5781 0.119 Uiso 1 1 calc GR . . . .
H27B H 0.2506 0.3444 0.5918 0.119 Uiso 1 1 calc GR . . . .
H27C H 0.2599 0.2571 0.5727 0.119 Uiso 1 1 calc GR . . . .
C28 C 0.0242(2) 0.26485(13) 0.47843(10) 0.0484(6) Uani 1 1 d . . . . .
C29 C 0.0287(2) 0.18549(14) 0.48229(11) 0.0548(6) Uani 1 1 d . . . . .
C30 C 0.1832(3) 0.08756(19) 0.51759(17) 0.1080(12) Uani 1 1 d . . . . .
H30A H 0.1219 0.0499 0.5256 0.162 Uiso 1 1 calc GR . . . .
H30B H 0.2020 0.1169 0.5564 0.162 Uiso 1 1 calc GR . . . .
H30C H 0.2551 0.0618 0.5050 0.162 Uiso 1 1 calc GR . . . .
C31 C 0.1369(3) 0.14078(14) 0.46395(12) 0.0668(7) Uani 1 1 d . . . . .
H31 H 0.2016 0.1778 0.4564 0.080 Uiso 1 1 calc R . . . .
C32 C 0.1105(3) 0.09729(19) 0.40256(16) 0.1074(12) Uani 1 1 d . . . . .
H32A H 0.0886 0.1328 0.3680 0.161 Uiso 1 1 calc GR . . . .
H32B H 0.0444 0.0622 0.4078 0.161 Uiso 1 1 calc GR . . . .
H32C H 0.1814 0.0688 0.3921 0.161 Uiso 1 1 calc GR . . . .
C33 C -0.0711(3) 0.14757(17) 0.50212(12) 0.0681(8) Uani 1 1 d . . . . .
H33 H -0.0703 0.0939 0.5045 0.082 Uiso 1 1 calc R . . . .
C34 C -0.1712(3) 0.1867(2) 0.51837(12) 0.0737(9) Uani 1 1 d . . . . .
H34 H -0.2371 0.1602 0.5336 0.088 Uiso 1 1 calc R . . . .
C35 C -0.1749(2) 0.26331(19) 0.51250(13) 0.0708(8) Uani 1 1 d . . . . .
H35 H -0.2446 0.2895 0.5232 0.085 Uiso 1 1 calc R . . . .
C36 C -0.0800(2) 0.30425(15) 0.49143(11) 0.0574(7) Uani 1 1 d . . . . .
C37 C -0.0894(2) 0.38905(16) 0.48416(13) 0.0687(8) Uani 1 1 d . . . . .
H37 H -0.0222 0.4057 0.4586 0.082 Uiso 1 1 calc R . . . .
C38 C -0.2044(3) 0.4133(2) 0.4479(2) 0.1192(13) Uani 1 1 d . . . . .
H38A H -0.2118 0.3872 0.4067 0.179 Uiso 1 1 calc GR . . . .
H38B H -0.2031 0.4680 0.4410 0.179 Uiso 1 1 calc GR . . . .
H38C H -0.2723 0.4001 0.4727 0.179 Uiso 1 1 calc GR . . . .
C39 C -0.0745(4) 0.4289(2) 0.54800(17) 0.1246(14) Uani 1 1 d . . . . .
H39A H -0.1314 0.4081 0.5768 0.187 Uiso 1 1 calc GR . . . .
H39B H -0.0894 0.4831 0.5421 0.187 Uiso 1 1 calc GR . . . .
H39C H 0.0068 0.4212 0.5664 0.187 Uiso 1 1 calc GR . . . .
C40 C 0.28117(18) 0.43711(11) 0.31497(12) 0.0443(6) Uani 1 1 d . . . . .
C41 C 0.2793(2) 0.51607(13) 0.31933(14) 0.0598(7) Uani 1 1 d . . . . .
H41 H 0.2825 0.5400 0.3598 0.072 Uiso 1 1 calc R . . . .
C42 C 0.2728(2) 0.55872(14) 0.26481(18) 0.0716(9) Uani 1 1 d . . . . .
H42 H 0.2727 0.6124 0.2673 0.086 Uiso 1 1 calc R . . . .
C43 C 0.2666(2) 0.52367(16) 0.20682(17) 0.0743(9) Uani 1 1 d . . . . .
H43 H 0.2589 0.5522 0.1685 0.089 Uiso 1 1 calc R . . . .
C44 C 0.2715(2) 0.44695(15) 0.20548(14) 0.0665(7) Uani 1 1 d . . . . .
H44 H 0.2683 0.4227 0.1651 0.080 Uiso 1 1 calc R . . . .


_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
N1 Li1 1.934(4) . ?
N1 C2 1.304(2) . ?
N1 C11 1.430(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.509(3) . ?
Li1 N2 1.960(4) . ?
Li1 N5 2.381(4) . ?
Li1 N6 1.975(4) . ?
Li2 N3 1.971(4) . ?
Li2 N4 1.921(4) . ?
Li2 N5 1.986(4) . ?
C2 C3 1.434(3) . ?
N2 C4 1.358(2) . ?
N2 C6 1.392(3) . ?
N3 C6 1.354(3) . ?
N3 C10 1.346(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(3) . ?
N4 C26 1.309(3) . ?
N4 C28 1.436(3) . ?
C4 C5 1.507(3) . ?
N5 C23 1.354(3) . ?
N5 C40 1.395(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.402(3) . ?
N6 C40 1.341(3) . ?
N6 C44 1.342(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.364(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(3) . ?
C11 C16 1.406(3) . ?
C12 C13 1.394(3) . ?
C12 C20 1.511(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(3) . ?
C16 C17 1.514(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.533(4) . ?
C17 C19 1.509(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.534(3) . ?
C20 C22 1.534(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.521(3) . ?
C23 C25 1.373(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.430(3) . ?
C26 C27 1.517(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.407(3) . ?
C28 C36 1.406(3) . ?
C29 C31 1.521(4) . ?
C29 C33 1.395(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.535(4) . ?
C31 H31 1.0000 . ?
C31 C32 1.516(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.383(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.361(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 C37 1.510(4) . ?
C37 H37 1.0000 . ?
C37 C38 1.520(4) . ?
C37 C39 1.517(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.400(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.366(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.358(4) . ?
C44 H44 0.9500 . ?

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
C2 N1 Li1 122.30(18) . . ?
C2 N1 C11 122.34(17) . . ?
C11 N1 Li1 115.32(16) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 Li1 N2 99.80(17) . . ?
N1 Li1 N5 134.8(2) . . ?
N1 Li1 N6 138.3(2) . . ?
N2 Li1 N5 109.63(18) . . ?
N2 Li1 N6 107.49(18) . . ?
N6 Li1 N5 62.90(12) . . ?
N3 Li2 N5 111.3(2) . . ?
N4 Li2 N3 141.6(2) . . ?
N4 Li2 N5 99.23(18) . . ?
N1 C2 C1 121.95(19) . . ?
N1 C2 C3 122.74(18) . . ?
C3 C2 C1 115.31(18) . . ?
C4 N2 Li1 119.17(17) . . ?
C4 N2 C6 120.17(18) . . ?
C6 N2 Li1 113.88(16) . . ?
C6 N3 Li2 106.35(17) . . ?
C10 N3 Li2 133.52(19) . . ?
C10 N3 C6 118.19(19) . . ?
C2 C3 H3 114.4 . . ?
C4 C3 C2 131.25(19) . . ?
C4 C3 H3 114.4 . . ?
C26 N4 Li2 122.60(19) . . ?
C26 N4 C28 119.22(19) . . ?
C28 N4 Li2 118.17(18) . . ?
N2 C4 C3 124.01(19) . . ?
N2 C4 C5 119.52(18) . . ?
C3 C4 C5 116.30(18) . . ?
Li2 N5 Li1 74.42(16) . . ?
C23 N5 Li1 132.65(17) . . ?
C23 N5 Li2 119.85(19) . . ?
C23 N5 C40 120.08(18) . . ?
C40 N5 Li1 81.94(15) . . ?
C40 N5 Li2 115.72(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 124.7(2) . . ?
N3 C6 N2 114.47(19) . . ?
N3 C6 C7 120.36(19) . . ?
C40 N6 Li1 100.66(18) . . ?
C40 N6 C44 118.5(2) . . ?
C44 N6 Li1 140.5(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 121.0 . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.0 . . ?
N3 C10 C9 123.9(2) . . ?
N3 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
C12 C11 N1 119.02(19) . . ?
C16 C11 N1 120.00(19) . . ?
C16 C11 C12 120.6(2) . . ?
C11 C12 C20 121.38(19) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C20 120.0(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(2) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.9(2) . . ?
C16 C15 H15 119.0 . . ?
C11 C16 C17 122.4(2) . . ?
C15 C16 C11 118.0(2) . . ?
C15 C16 C17 119.5(2) . . ?
C16 C17 H17 108.1 . . ?
C16 C17 C18 112.2(2) . . ?
C18 C17 H17 108.1 . . ?
C19 C17 C16 111.2(2) . . ?
C19 C17 H17 108.1 . . ?
C19 C17 C18 109.0(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 H20 107.6 . . ?
C12 C20 C21 113.6(2) . . ?
C12 C20 C22 110.3(2) . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C22 C20 C21 110.0(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C24 120.0(2) . . ?
N5 C23 C25 123.6(2) . . ?
C25 C23 C24 116.3(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25 114.3 . . ?
C23 C25 C26 131.3(2) . . ?
C26 C25 H25 114.3 . . ?
N4 C26 C25 123.2(2) . . ?
N4 C26 C27 121.8(2) . . ?
C25 C26 C27 115.0(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N4 120.1(2) . . ?
C36 C28 N4 119.0(2) . . ?
C36 C28 C29 120.7(2) . . ?
C28 C29 C31 122.0(2) . . ?
C33 C29 C28 118.0(2) . . ?
C33 C29 C31 119.9(2) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C29 C31 C30 111.8(2) . . ?
C29 C31 H31 107.6 . . ?
C30 C31 H31 107.6 . . ?
C32 C31 C29 111.3(3) . . ?
C32 C31 C30 110.8(3) . . ?
C32 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 119.4 . . ?
C34 C33 C29 121.2(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(3) . . ?
C36 C35 H35 119.0 . . ?
C28 C36 C37 121.8(2) . . ?
C35 C36 C28 118.2(3) . . ?
C35 C36 C37 120.1(2) . . ?
C36 C37 H37 107.2 . . ?
C36 C37 C38 112.5(2) . . ?
C36 C37 C39 111.6(2) . . ?
C38 C37 H37 107.2 . . ?
C39 C37 H37 107.2 . . ?
C39 C37 C38 110.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 C41 125.3(2) . . ?
N6 C40 N5 114.33(18) . . ?
N6 C40 C41 120.1(2) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(3) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(2) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.2(3) . . ?
C44 C43 H43 120.9 . . ?
N6 C44 C43 123.8(3) . . ?
N6 C44 H44 118.1 . . ?
C43 C44 H44 118.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2014265'
loop_
_audit_author_name
_audit_author_address
liyafei
;SOOCHOW UNIVERSITY
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H60 Mg N6, C3 H3'
_chemical_formula_sum            'C49 H63 Mg N6'
_chemical_formula_weight         760.36
_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'
Mg Mg 0.0486 0.0363 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.8797(11)
_cell_length_b                   21.1458(13)
_cell_length_c                   24.3580(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.658(2)
_cell_angle_gamma                90
_cell_volume                     9147.2(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9455
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.103
_cell_measurement_theta_min      2.350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1350 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.8676. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            86204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.559
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6675
_reflns_number_total             10512
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         10512
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.043
_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)+(0.0633P)²+11.8837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1588
_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. Rigid bond restraints
 C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C41(H41), C44(H44)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C14(H14), C15(H15), C16(H16), C26(H26),
 C27(H27), C28(H28), C32(H32), C37(H37), C38(H38), C39(H39)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N1 N 0.77202(9) 0.47178(8) 0.67638(6) 0.0256(4) Uani 1 1 d . . . . .
Mg1 Mg 0.74646(3) 0.47845(3) 0.58473(2) 0.02228(16) Uani 1 1 d . . . . .
C1 C 0.68282(12) 0.41489(12) 0.43180(9) 0.0395(5) Uani 1 1 d . . . . .
H1A H 0.6585 0.3797 0.4473 0.059 Uiso 1 1 calc GR . . . .
H1B H 0.6769 0.4114 0.3922 0.059 Uiso 1 1 calc GR . . . .
H1C H 0.6604 0.4536 0.4424 0.059 Uiso 1 1 calc GR . . . .
C2 C 0.76470(11) 0.41465(10) 0.45287(8) 0.0295(4) Uani 1 1 d . . . . .
N2 N 0.85840(9) 0.45937(8) 0.58032(6) 0.0243(4) Uani 1 1 d . . . . .
N3 N 0.78399(9) 0.44080(7) 0.50258(6) 0.0244(4) Uani 1 1 d . . . . .
C3 C 0.81795(12) 0.38774(11) 0.42315(9) 0.0373(5) Uani 1 1 d . . . . .
H3 H 0.8039 0.3692 0.3889 0.045 Uiso 1 1 calc R . . . .
N4 N 0.68083(9) 0.38413(8) 0.57250(6) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.89229(13) 0.38912(12) 0.44551(9) 0.0409(6) Uani 1 1 d . . . . .
H4 H 0.9291 0.3728 0.4254 0.049 Uiso 1 1 calc R . . . .
C5 C 0.91281(12) 0.41423(11) 0.49708(9) 0.0364(5) Uani 1 1 d . . . . .
H5 H 0.9630 0.4149 0.5121 0.044 Uiso 1 1 calc R . . . .
N5 N 0.63087(9) 0.48018(8) 0.57366(7) 0.0271(4) Uani 1 1 d . . . . .
C6 C 0.85643(10) 0.43882(9) 0.52654(8) 0.0247(4) Uani 1 1 d . . . . .
N6 N 0.73947(9) 0.58056(7) 0.56136(6) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.91812(11) 0.46432(10) 0.61875(8) 0.0295(5) Uani 1 1 d . . . . .
C8 C 0.99805(12) 0.46360(14) 0.60438(10) 0.0495(7) Uani 1 1 d . . . . .
H8A H 1.0125 0.4209 0.5972 0.074 Uiso 1 1 calc GR . . . .
H8B H 1.0312 0.4804 0.6347 0.074 Uiso 1 1 calc GR . . . .
H8C H 1.0013 0.4890 0.5721 0.074 Uiso 1 1 calc GR . . . .
C9 C 0.90792(11) 0.47175(10) 0.67366(8) 0.0324(5) Uani 1 1 d . . . . .
H9 H 0.9521 0.4784 0.6971 0.039 Uiso 1 1 calc R . . . .
C10 C 0.84129(11) 0.47105(10) 0.70085(8) 0.0285(4) Uani 1 1 d . . . . .
C11 C 0.85953(13) 0.46976(12) 0.76339(8) 0.0421(6) Uani 1 1 d . . . . .
H11A H 0.8886 0.5064 0.7753 0.063 Uiso 1 1 calc GR . . . .
H11B H 0.8879 0.4323 0.7741 0.063 Uiso 1 1 calc GR . . . .
H11C H 0.8136 0.4697 0.7802 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.71121(11) 0.46493(11) 0.71080(8) 0.0311(5) Uani 1 1 d . . . . .
C13 C 0.67499(13) 0.51880(12) 0.72871(8) 0.0415(6) Uani 1 1 d . . . . .
C14 C 0.61672(15) 0.51030(17) 0.76143(10) 0.0585(8) Uani 1 1 d . . . . .
H14 H 0.5925 0.5456 0.7738 0.070 Uiso 1 1 calc R . . . .
C15 C 0.59432(15) 0.45127(19) 0.77585(11) 0.0658(9) Uani 1 1 d . . . . .
H15 H 0.5555 0.4468 0.7979 0.079 Uiso 1 1 calc R . . . .
C16 C 0.62896(14) 0.39927(16) 0.75783(10) 0.0560(7) Uani 1 1 d . . . . .
H16 H 0.6133 0.3594 0.7678 0.067 Uiso 1 1 calc R . . . .
C17 C 0.68766(13) 0.40427(12) 0.72463(8) 0.0398(5) Uani 1 1 d . . . . .
C18 C 0.72301(16) 0.34415(12) 0.70679(10) 0.0509(7) Uani 1 1 d . . . . .
H18 H 0.7516 0.3545 0.6760 0.061 Uiso 1 1 calc R . . . .
C19 C 0.77786(18) 0.31592(15) 0.75329(14) 0.0700(8) Uani 1 1 d . . . . .
H19A H 0.8179 0.3454 0.7635 0.105 Uiso 1 1 calc GR . . . .
H19B H 0.7984 0.2773 0.7408 0.105 Uiso 1 1 calc GR . . . .
H19C H 0.7516 0.3074 0.7847 0.105 Uiso 1 1 calc GR . . . .
C20 C 0.6638(2) 0.29421(14) 0.68638(12) 0.0724(9) Uani 1 1 d . . . . .
H20A H 0.6405 0.2783 0.7171 0.109 Uiso 1 1 calc GR . . . .
H20B H 0.6878 0.2600 0.6692 0.109 Uiso 1 1 calc GR . . . .
H20C H 0.6263 0.3130 0.6600 0.109 Uiso 1 1 calc GR . . . .
C21 C 0.69944(16) 0.58530(13) 0.71707(10) 0.0526(7) Uani 1 1 d . . . . .
H21 H 0.7232 0.5845 0.6828 0.063 Uiso 1 1 calc R . . . .
C22 C 0.6343(2) 0.63264(16) 0.70955(12) 0.0824(11) Uani 1 1 d . . . . .
H22A H 0.5930 0.6146 0.6860 0.124 Uiso 1 1 calc GR . . . .
H22B H 0.6507 0.6707 0.6930 0.124 Uiso 1 1 calc GR . . . .
H22C H 0.6184 0.6423 0.7449 0.124 Uiso 1 1 calc GR . . . .
C23 C 0.7576(2) 0.60924(16) 0.76317(14) 0.0861(11) Uani 1 1 d . . . . .
H23A H 0.7390 0.6032 0.7982 0.129 Uiso 1 1 calc GR . . . .
H23B H 0.7667 0.6534 0.7578 0.129 Uiso 1 1 calc GR . . . .
H23C H 0.8037 0.5862 0.7625 0.129 Uiso 1 1 calc GR . . . .
C24 C 0.75875(14) 0.29221(11) 0.56649(10) 0.0459(6) Uani 1 1 d . . . . .
H24A H 0.7879 0.3070 0.5383 0.069 Uiso 1 1 calc GR . . . .
H24B H 0.7529 0.2472 0.5636 0.069 Uiso 1 1 calc GR . . . .
H24C H 0.7842 0.3027 0.6022 0.069 Uiso 1 1 calc GR . . . .
C25 C 0.68270(13) 0.32309(10) 0.55921(9) 0.0352(5) Uani 1 1 d . . . . .
C26 C 0.61805(14) 0.29042(11) 0.53911(10) 0.0464(6) Uani 1 1 d . . . . .
H26 H 0.6199 0.2478 0.5300 0.056 Uiso 1 1 calc R . . . .
C27 C 0.55080(15) 0.32316(13) 0.53305(11) 0.0523(7) Uani 1 1 d . . . . .
H27 H 0.5066 0.3020 0.5203 0.063 Uiso 1 1 calc R . . . .
C28 C 0.54794(13) 0.38620(12) 0.54550(10) 0.0430(6) Uani 1 1 d . . . . .
H28 H 0.5024 0.4080 0.5412 0.052 Uiso 1 1 calc R . . . .
C29 C 0.61519(11) 0.41718(10) 0.56487(8) 0.0292(4) Uani 1 1 d . . . . .
C30 C 0.50158(13) 0.51727(13) 0.58691(12) 0.0525(7) Uani 1 1 d . . . . .
H30A H 0.4727 0.5080 0.5521 0.079 Uiso 1 1 calc GR . . . .
H30B H 0.4820 0.5546 0.6025 0.079 Uiso 1 1 calc GR . . . .
H30C H 0.4984 0.4823 0.6117 0.079 Uiso 1 1 calc GR . . . .
C31 C 0.58300(11) 0.52806(11) 0.57804(8) 0.0319(5) Uani 1 1 d . . . . .
C32 C 0.60714(11) 0.58944(10) 0.57544(8) 0.0337(5) Uani 1 1 d . . . . .
H32 H 0.5716 0.6197 0.5822 0.040 Uiso 1 1 calc R . . . .
C33 C 0.67803(11) 0.61437(10) 0.56405(8) 0.0292(4) Uani 1 1 d . . . . .
C34 C 0.67656(14) 0.68564(10) 0.55553(10) 0.0434(6) Uani 1 1 d . . . . .
H34A H 0.7238 0.6992 0.5444 0.065 Uiso 1 1 calc GR . . . .
H34B H 0.6684 0.7062 0.5895 0.065 Uiso 1 1 calc GR . . . .
H34C H 0.6366 0.6965 0.5273 0.065 Uiso 1 1 calc GR . . . .
C35 C 0.80156(11) 0.61221(9) 0.53967(8) 0.0276(4) Uani 1 1 d . . . . .
C36 C 0.80151(12) 0.61467(10) 0.48184(9) 0.0315(5) Uani 1 1 d . . . . .
C37 C 0.85968(13) 0.64706(10) 0.46044(10) 0.0398(5) Uani 1 1 d . . . . .
H37 H 0.8600 0.6494 0.4223 0.048 Uiso 1 1 calc R . . . .
C38 C 0.91647(13) 0.67563(11) 0.49448(11) 0.0432(6) Uani 1 1 d . . . . .
H38 H 0.9544 0.6975 0.4795 0.052 Uiso 1 1 calc R . . . .
C39 C 0.91694(12) 0.67170(10) 0.55058(11) 0.0415(6) Uani 1 1 d . . . . .
H39 H 0.9556 0.6911 0.5734 0.050 Uiso 1 1 calc R . . . .
C40 C 0.86089(12) 0.63939(10) 0.57452(9) 0.0331(5) Uani 1 1 d . . . . .
C41 C 0.86510(13) 0.63811(11) 0.63706(10) 0.0423(6) Uani 1 1 d . . . . .
H41 H 0.8335 0.6033 0.6475 0.051 Uiso 1 1 calc R . . . .
C42 C 0.94529(15) 0.62761(14) 0.66525(12) 0.0590(7) Uani 1 1 d . . . . .
H42A H 0.9678 0.5927 0.6481 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.9436 0.6185 0.7037 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.9747 0.6650 0.6616 0.088 Uiso 1 1 calc GR . . . .
C43 C 0.8347(2) 0.69965(16) 0.65865(12) 0.0778(10) Uani 1 1 d . . . . .
H43A H 0.8431 0.7000 0.6983 0.117 Uiso 1 1 calc GR . . . .
H43B H 0.7816 0.7027 0.6469 0.117 Uiso 1 1 calc GR . . . .
H43C H 0.8601 0.7349 0.6443 0.117 Uiso 1 1 calc GR . . . .
C44 C 0.74012(13) 0.58410(11) 0.44210(8) 0.0380(5) Uani 1 1 d . . . . .
H44 H 0.7170 0.5505 0.4621 0.046 Uiso 1 1 calc R . . . .
C45 C 0.77179(16) 0.55405(12) 0.39244(10) 0.0516(7) Uani 1 1 d . . . . .
H45A H 0.7880 0.5867 0.3691 0.077 Uiso 1 1 calc GR . . . .
H45B H 0.7334 0.5291 0.3719 0.077 Uiso 1 1 calc GR . . . .
H45C H 0.8138 0.5275 0.4052 0.077 Uiso 1 1 calc GR . . . .
C46 C 0.67814(17) 0.63097(15) 0.42100(12) 0.0663(8) Uani 1 1 d . . . . .
H46A H 0.6541 0.6466 0.4516 0.099 Uiso 1 1 calc GR . . . .
H46B H 0.6416 0.6101 0.3952 0.099 Uiso 1 1 calc GR . . . .
H46C H 0.6998 0.6657 0.4030 0.099 Uiso 1 1 calc GR . . . .
C47 C 1.0004(3) 0.2835(4) 0.7230(2) 0.174(2) Uani 1 1 d . U . . .
C48 C 0.9629(4) 0.2774(5) 0.6791(4) 0.209(3) Uani 1 1 d . U . . .
C49 C 0.9667(3) 0.2573(4) 0.6272(3) 0.179(3) Uani 1 1 d . U . . .
H49A H 0.9367 0.2844 0.6018 0.269 Uiso 1 1 calc GR . . . .
H49B H 0.9480 0.2148 0.6234 0.269 Uiso 1 1 calc GR . . . .
H49C H 1.0181 0.2584 0.6194 0.269 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
N1 Mg1 2.2308(16) . ?
N1 C10 1.311(3) . ?
N1 C12 1.455(3) . ?
Mg1 N2 2.0566(16) . ?
Mg1 N3 2.3236(16) . ?
Mg1 N4 2.3158(18) . ?
Mg1 N5 2.0534(17) . ?
Mg1 N6 2.2326(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.494(3) . ?
C2 N3 1.339(2) . ?
C2 C3 1.383(3) . ?
N2 C6 1.377(2) . ?
N2 C7 1.340(2) . ?
N3 C6 1.358(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
N4 C25 1.332(3) . ?
N4 C29 1.360(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(3) . ?
N5 C29 1.373(3) . ?
N5 C31 1.338(3) . ?
N6 C33 1.319(2) . ?
N6 C35 1.448(3) . ?
C7 C8 1.510(3) . ?
C7 C9 1.380(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.429(3) . ?
C10 C11 1.521(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.405(3) . ?
C12 C17 1.403(3) . ?
C13 C14 1.395(3) . ?
C13 C21 1.509(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.369(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.360(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.401(3) . ?
C17 C18 1.506(4) . ?
C18 H18 0.9800 . ?
C18 C19 1.531(4) . ?
C18 C20 1.536(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9800 . ?
C21 C22 1.530(4) . ?
C21 C23 1.526(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.500(3) . ?
C25 C26 1.386(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.369(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.402(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30 C31 1.514(3) . ?
C31 C32 1.372(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.429(3) . ?
C33 C34 1.521(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.409(3) . ?
C35 C40 1.403(3) . ?
C36 C37 1.396(3) . ?
C36 C44 1.521(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.374(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.395(3) . ?
C40 C41 1.517(3) . ?
C41 H41 0.9800 . ?
C41 C42 1.532(3) . ?
C41 C43 1.527(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44 0.9800 . ?
C44 C45 1.532(3) . ?
C44 C46 1.530(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C47 1.316(12) 2_756 ?
C47 C48 1.202(9) . ?
C48 C49 1.341(9) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

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
C10 N1 Mg1 121.93(13) . . ?
C10 N1 C12 117.81(16) . . ?
C12 N1 Mg1 120.19(12) . . ?
N1 Mg1 N3 142.56(6) . . ?
N1 Mg1 N4 96.67(6) . . ?
N1 Mg1 N6 108.37(6) . . ?
N2 Mg1 N1 87.26(6) . . ?
N2 Mg1 N3 60.52(6) . . ?
N2 Mg1 N4 107.82(7) . . ?
N2 Mg1 N6 101.69(7) . . ?
N4 Mg1 N3 77.69(6) . . ?
N5 Mg1 N1 102.63(7) . . ?
N5 Mg1 N2 165.33(7) . . ?
N5 Mg1 N3 106.25(6) . . ?
N5 Mg1 N4 60.73(6) . . ?
N5 Mg1 N6 85.61(6) . . ?
N6 Mg1 N3 97.19(6) . . ?
N6 Mg1 N4 141.96(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N3 C2 C1 116.64(18) . . ?
N3 C2 C3 121.48(19) . . ?
C3 C2 C1 121.87(19) . . ?
C6 N2 Mg1 101.18(12) . . ?
C7 N2 Mg1 130.51(13) . . ?
C7 N2 C6 128.30(17) . . ?
C2 N3 Mg1 148.23(14) . . ?
C2 N3 C6 120.57(17) . . ?
C6 N3 Mg1 89.81(11) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(2) . . ?
C4 C3 H3 120.8 . . ?
C25 N4 Mg1 147.06(15) . . ?
C25 N4 C29 120.68(18) . . ?
C29 N4 Mg1 89.51(12) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C29 N5 Mg1 100.80(12) . . ?
C31 N5 Mg1 130.28(14) . . ?
C31 N5 C29 128.73(18) . . ?
N2 C6 C5 131.52(18) . . ?
N3 C6 N2 108.48(16) . . ?
N3 C6 C5 119.83(18) . . ?
C33 N6 Mg1 122.28(13) . . ?
C33 N6 C35 116.49(16) . . ?
C35 N6 Mg1 121.16(12) . . ?
N2 C7 C8 122.41(18) . . ?
N2 C7 C9 120.13(18) . . ?
C9 C7 C8 117.45(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9 114.4 . . ?
C7 C9 C10 131.25(18) . . ?
C10 C9 H9 114.4 . . ?
N1 C10 C9 125.72(17) . . ?
N1 C10 C11 122.50(18) . . ?
C9 C10 C11 111.78(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 120.0(2) . . ?
C17 C12 N1 119.63(19) . . ?
C17 C12 C13 120.3(2) . . ?
C12 C13 C21 122.9(2) . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 C21 118.6(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(3) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 C18 123.69(19) . . ?
C16 C17 C12 118.3(2) . . ?
C16 C17 C18 118.0(2) . . ?
C17 C18 H18 107.8 . . ?
C17 C18 C19 111.7(2) . . ?
C17 C18 C20 112.2(2) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 109.2(2) . . ?
C20 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21 107.9 . . ?
C13 C21 C22 113.5(3) . . ?
C13 C21 C23 111.0(2) . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C23 C21 C22 108.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
N4 C25 C24 116.16(19) . . ?
N4 C25 C26 121.7(2) . . ?
C26 C25 C24 122.1(2) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 C25 117.9(2) . . ?
C27 C26 H26 121.0 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.5(2) . . ?
C29 C28 H28 120.8 . . ?
N4 C29 N5 108.66(16) . . ?
N4 C29 C28 119.9(2) . . ?
N5 C29 C28 131.10(19) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
N5 C31 C30 122.1(2) . . ?
N5 C31 C32 120.31(19) . . ?
C32 C31 C30 117.5(2) . . ?
C31 C32 H32 114.8 . . ?
C31 C32 C33 130.46(19) . . ?
C33 C32 H32 114.8 . . ?
N6 C33 C32 124.91(19) . . ?
N6 C33 C34 122.12(19) . . ?
C32 C33 C34 112.97(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N6 118.05(18) . . ?
C40 C35 N6 121.77(18) . . ?
C40 C35 C36 120.17(19) . . ?
C35 C36 C44 122.48(18) . . ?
C37 C36 C35 118.5(2) . . ?
C37 C36 C44 119.00(19) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(2) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.7(2) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 C41 123.14(19) . . ?
C39 C40 C35 118.5(2) . . ?
C39 C40 C41 118.3(2) . . ?
C40 C41 H41 108.2 . . ?
C40 C41 C42 112.8(2) . . ?
C40 C41 C43 110.6(2) . . ?
C42 C41 H41 108.2 . . ?
C43 C41 H41 108.2 . . ?
C43 C41 C42 108.7(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C44 H44 107.9 . . ?
C36 C44 C45 111.92(19) . . ?
C36 C44 C46 112.3(2) . . ?
C45 C44 H44 107.9 . . ?
C46 C44 H44 107.9 . . ?
C46 C44 C45 108.8(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C47 145.0(9) . 2_756 ?
C47 C48 C49 142.0(8) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
