# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mo_B180118a_0m
_audit_block_doi                 10.5517/ccdc.csd.cc20gcnj
_database_code_depnum_ccdc_archive 'CCDC 1860857'
_audit_update_record             
;
2018-09-24 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H43 Lu N4 Si'
_chemical_formula_weight         686.76

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'
Lu Lu -0.4720 5.8584 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.0708(10)
_cell_length_b                   10.9858(10)
_cell_length_c                   25.3641(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.531(2)
_cell_angle_gamma                90
_cell_volume                     3050.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9603
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.51

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.302
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4427
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47549
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.830
_diffrn_reflns_theta_max         27.546
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6963
_reflns_number_gt                5724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+3.4915P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6963
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu 0.29871(2) 0.25952(2) 0.32821(2) 0.01896(7) Uani 1 1 d . . . . .
Si2 Si 0.24906(9) 0.10785(9) 0.45153(4) 0.0196(2) Uani 1 1 d . . . . .
N1 N 0.0901(3) 0.1408(3) 0.44949(12) 0.0212(7) Uani 1 1 d . . . . .
N2 N 0.5047(3) 0.2116(3) 0.30954(13) 0.0230(7) Uani 1 1 d . . . . .
C11 C 0.1966(4) 0.4954(3) 0.31013(15) 0.0259(9) Uani 1 1 d . . . . .
N3 N 0.3077(3) 0.2148(3) 0.41399(12) 0.0192(6) Uani 1 1 d . . . . .
C26 C 0.2702(4) -0.0475(3) 0.42567(17) 0.0294(9) Uani 1 1 d . . . . .
H26A H 0.232381 -0.052209 0.388255 0.044 Uiso 1 1 calc R U . . .
H26B H 0.231634 -0.106948 0.446677 0.044 Uiso 1 1 calc R U . . .
H26C H 0.357609 -0.065258 0.428413 0.044 Uiso 1 1 calc R U . . .
C2 C 0.5025(4) 0.2632(3) 0.21358(18) 0.0266(9) Uani 1 1 d . . . . .
H2 H 0.574836 0.309922 0.222678 0.032 Uiso 1 1 calc R U . . .
C30 C -0.0157(4) 0.0731(4) 0.43203(16) 0.0256(8) Uani 1 1 d . . . . .
C24 C 0.5194(4) 0.2416(3) 0.46077(17) 0.0240(9) Uani 1 1 d . . . . .
H24 H 0.524575 0.157955 0.470396 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4085(4) 0.4115(3) 0.41854(14) 0.0228(8) Uani 1 1 d . . . . .
H20 H 0.335500 0.446210 0.400220 0.027 Uiso 1 1 calc R U . . .
C1 C 0.4554(4) 0.1993(3) 0.25328(15) 0.0233(8) Uani 1 1 d . . . . .
C16 C 0.0949(4) 0.4219(3) 0.31727(15) 0.0243(8) Uani 1 1 d . . . . .
C23 C 0.6191(4) 0.3164(4) 0.47502(16) 0.0304(9) Uani 1 1 d . . . . .
H23 H 0.690481 0.284371 0.495777 0.037 Uiso 1 1 calc R U . . .
C3 C 0.4462(5) 0.2602(4) 0.16116(19) 0.0317(10) Uani 1 1 d . . . . .
H3 H 0.479240 0.304090 0.134350 0.038 Uiso 1 1 calc R U . . .
C27 C 0.0508(4) 0.2558(3) 0.46411(19) 0.0250(9) Uani 1 1 d . . . . .
C13 C 0.1274(4) 0.6394(4) 0.37251(18) 0.0378(11) Uani 1 1 d . . . . .
H13 H 0.139148 0.713767 0.391712 0.045 Uiso 1 1 calc R U . . .
C12 C 0.2086(4) 0.6054(4) 0.33941(17) 0.0323(10) Uani 1 1 d . . . . .
H12 H 0.275345 0.657688 0.335991 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3489(4) 0.1267(3) 0.24123(15) 0.0241(8) Uani 1 1 d . . . . .
C9 C 0.5689(4) 0.0996(4) 0.33150(16) 0.0307(9) Uani 1 1 d . . . . .
H9A H 0.520913 0.027913 0.318479 0.046 Uiso 1 1 calc R U . . .
H9B H 0.578757 0.101798 0.370530 0.046 Uiso 1 1 calc R U . . .
H9C H 0.649482 0.095394 0.319961 0.046 Uiso 1 1 calc R U . . .
C28 C -0.0731(4) 0.2590(4) 0.4556(2) 0.0329(11) Uani 1 1 d . . . . .
H28 H -0.122912 0.326058 0.462255 0.039 Uiso 1 1 calc R U . . .
C31 C -0.0152(4) -0.0562(4) 0.41323(18) 0.0323(9) Uani 1 1 d . . . . .
H31A H -0.099293 -0.082744 0.401194 0.048 Uiso 1 1 calc R U . . .
H31B H 0.021814 -0.108323 0.442583 0.048 Uiso 1 1 calc R U . . .
H31C H 0.032142 -0.061957 0.383605 0.048 Uiso 1 1 calc R U . . .
N4 N 0.0877(3) 0.3036(3) 0.29069(13) 0.0247(7) Uani 1 1 d . . . . .
C29 C -0.1147(4) 0.1439(4) 0.43508(17) 0.0331(10) Uani 1 1 d . . . . .
H29 H -0.197553 0.120486 0.425176 0.040 Uiso 1 1 calc R U . . .
C14 C 0.0284(4) 0.5664(4) 0.37821(17) 0.0366(10) Uani 1 1 d . . . . .
H14 H -0.028137 0.590912 0.400926 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5110(4) 0.4847(4) 0.43117(16) 0.0317(10) Uani 1 1 d . . . . .
H21 H 0.508558 0.567528 0.420284 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2936(4) 0.1273(4) 0.18742(16) 0.0312(9) Uani 1 1 d . . . . .
H5 H 0.221002 0.081480 0.177542 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2886(4) 0.0706(4) 0.28277(16) 0.0266(9) Uani 1 1 d . . . . .
H7A H 0.337195 0.005270 0.302770 0.032 Uiso 1 1 calc R U . . .
H7B H 0.204296 0.042826 0.270012 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4098(3) 0.2874(4) 0.43214(14) 0.0194(7) Uani 1 1 d . . . . .
C25 C 0.3202(4) 0.1106(4) 0.52302(15) 0.0280(9) Uani 1 1 d . . . . .
H25A H 0.389530 0.054194 0.528378 0.042 Uiso 1 1 calc R U . . .
H25B H 0.259685 0.085966 0.545471 0.042 Uiso 1 1 calc R U . . .
H25C H 0.348857 0.193182 0.532727 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6166(4) 0.4370(4) 0.45958(17) 0.0333(10) Uani 1 1 d . . . . .
H22 H 0.686889 0.486801 0.468408 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1353(4) 0.3547(4) 0.48708(16) 0.0291(9) Uani 1 1 d . . . . .
H32A H 0.088704 0.429551 0.490008 0.044 Uiso 1 1 calc R U . . .
H32B H 0.197033 0.368948 0.463775 0.044 Uiso 1 1 calc R U . . .
H32C H 0.175706 0.330305 0.522527 0.044 Uiso 1 1 calc R U . . .
C8 C 0.5891(4) 0.3156(4) 0.32194(17) 0.0298(9) Uani 1 1 d . . . . .
H8A H 0.662561 0.302511 0.305365 0.045 Uiso 1 1 calc R U . . .
H8B H 0.611997 0.322479 0.360656 0.045 Uiso 1 1 calc R U . . .
H8C H 0.548632 0.390800 0.308002 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2944(4) 0.4515(4) 0.28214(17) 0.0289(9) Uani 1 1 d . . . . .
H10A H 0.371158 0.498521 0.290478 0.035 Uiso 1 1 calc R U . . .
H10B H 0.269838 0.444380 0.243113 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3411(4) 0.1922(4) 0.14852(17) 0.0352(10) Uani 1 1 d . . . . .
H4 H 0.300975 0.189889 0.112726 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0088(4) 0.2144(4) 0.31306(19) 0.0336(10) Uani 1 1 d . . . . .
H17A H -0.076662 0.240350 0.304934 0.050 Uiso 1 1 calc R U . . .
H17B H 0.032525 0.209716 0.351798 0.050 Uiso 1 1 calc R U . . .
H17C H 0.018226 0.134233 0.297263 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0121(4) 0.4575(4) 0.35062(16) 0.0300(9) Uani 1 1 d . . . . .
H15 H -0.055686 0.406945 0.354454 0.036 Uiso 1 1 calc R U . . .
C18 C 0.0469(4) 0.3134(4) 0.23276(16) 0.0354(10) Uani 1 1 d . . . . .
H18A H -0.038400 0.340428 0.226320 0.053 Uiso 1 1 calc R U . . .
H18B H 0.053811 0.233798 0.216053 0.053 Uiso 1 1 calc R U . . .
H18C H 0.098127 0.372573 0.217436 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Lu1 N3 2.218(3) . ?
Lu1 C7 2.369(4) . ?
Lu1 C10 2.409(4) . ?
Lu1 N4 2.437(3) . ?
Lu1 N2 2.454(3) . ?
Si2 N3 1.701(3) . ?
Si2 N1 1.790(3) . ?
Si2 C26 1.855(4) . ?
Si2 C25 1.867(4) . ?
N1 C30 1.402(5) . ?
N1 C27 1.404(5) . ?
N2 C1 1.457(5) . ?
N2 C8 1.480(5) . ?
N2 C9 1.487(5) . ?
C11 C12 1.415(5) . ?
C11 C16 1.419(6) . ?
C11 C10 1.461(6) . ?
N3 C19 1.404(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C2 C3 1.383(7) . ?
C2 C1 1.391(6) . ?
C2 H2 0.9500 . ?
C30 C29 1.355(6) . ?
C30 C31 1.498(6) . ?
C24 C23 1.381(6) . ?
C24 C19 1.411(6) . ?
C24 H24 0.9500 . ?
C20 C21 1.390(5) . ?
C20 C19 1.405(5) . ?
C20 H20 0.9500 . ?
C1 C6 1.418(5) . ?
C16 C15 1.393(6) . ?
C16 N4 1.460(5) . ?
C23 C22 1.381(6) . ?
C23 H23 0.9500 . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
C27 C28 1.358(7) . ?
C27 C32 1.494(6) . ?
C13 C12 1.370(6) . ?
C13 C14 1.382(7) . ?
C13 H13 0.9500 . ?
C12 H12 0.9500 . ?
C6 C5 1.411(5) . ?
C6 C7 1.464(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C28 C29 1.418(6) . ?
C28 H28 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N4 C18 1.476(5) . ?
N4 C17 1.481(5) . ?
C29 H29 0.9500 . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C21 C22 1.382(6) . ?
C21 H21 0.9500 . ?
C5 C4 1.383(6) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 H4 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 Lu1 C7 105.99(13) . . ?
N3 Lu1 C10 131.64(13) . . ?
C7 Lu1 C10 122.36(16) . . ?
N3 Lu1 N4 109.16(11) . . ?
C7 Lu1 N4 90.63(13) . . ?
C10 Lu1 N4 71.78(13) . . ?
N3 Lu1 N2 103.53(11) . . ?
C7 Lu1 N2 72.31(13) . . ?
C10 Lu1 N2 92.65(13) . . ?
N4 Lu1 N2 146.27(11) . . ?
N3 Si2 N1 107.44(16) . . ?
N3 Si2 C26 111.04(18) . . ?
N1 Si2 C26 110.51(17) . . ?
N3 Si2 C25 113.03(17) . . ?
N1 Si2 C25 107.24(17) . . ?
C26 Si2 C25 107.53(19) . . ?
C30 N1 C27 106.5(3) . . ?
C30 N1 Si2 132.4(3) . . ?
C27 N1 Si2 121.0(3) . . ?
C1 N2 C8 114.4(3) . . ?
C1 N2 C9 112.2(3) . . ?
C8 N2 C9 107.9(3) . . ?
C1 N2 Lu1 89.2(2) . . ?
C8 N2 Lu1 111.7(3) . . ?
C9 N2 Lu1 120.8(3) . . ?
C12 C11 C16 115.7(4) . . ?
C12 C11 C10 121.2(4) . . ?
C16 C11 C10 122.2(4) . . ?
C19 N3 Si2 124.4(3) . . ?
C19 N3 Lu1 96.5(2) . . ?
Si2 N3 Lu1 137.44(17) . . ?
Si2 C26 H26A 109.5 . . ?
Si2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C29 C30 N1 108.8(4) . . ?
C29 C30 C31 127.1(4) . . ?
N1 C30 C31 124.1(4) . . ?
C23 C24 C19 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C21 C20 C19 121.7(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C2 C1 C6 121.1(4) . . ?
C2 C1 N2 122.4(4) . . ?
C6 C1 N2 116.2(3) . . ?
C15 C16 C11 121.6(4) . . ?
C15 C16 N4 122.3(4) . . ?
C11 C16 N4 115.9(3) . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C28 C27 N1 109.1(4) . . ?
C28 C27 C32 127.1(4) . . ?
N1 C27 C32 123.8(4) . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C12 C11 122.4(4) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C5 C6 C1 115.7(4) . . ?
C5 C6 C7 121.3(4) . . ?
C1 C6 C7 122.3(3) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C28 C29 107.5(4) . . ?
C27 C28 H28 126.3 . . ?
C29 C28 H28 126.3 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 N4 C18 112.5(3) . . ?
C16 N4 C17 114.0(3) . . ?
C18 N4 C17 108.6(3) . . ?
C16 N4 Lu1 90.8(2) . . ?
C18 N4 Lu1 122.5(3) . . ?
C17 N4 Lu1 107.7(2) . . ?
C30 C29 C28 108.2(4) . . ?
C30 C29 H29 125.9 . . ?
C28 C29 H29 125.9 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C4 C5 C6 122.4(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C6 C7 Lu1 89.3(2) . . ?
C6 C7 H7A 113.8 . . ?
Lu1 C7 H7A 113.8 . . ?
C6 C7 H7B 113.8 . . ?
Lu1 C7 H7B 113.8 . . ?
H7A C7 H7B 111.0 . . ?
N3 C19 C20 119.4(3) . . ?
N3 C19 C24 123.7(3) . . ?
C20 C19 C24 116.7(3) . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C10 Lu1 90.9(2) . . ?
C11 C10 H10A 113.5 . . ?
Lu1 C10 H10A 113.5 . . ?
C11 C10 H10B 113.5 . . ?
Lu1 C10 H10B 113.5 . . ?
H10A C10 H10B 110.8 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         1.946
_refine_diff_density_min         -2.231
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1860862'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C37 H46 N5 Y), 2[C7H8]'
_chemical_formula_sum            'C88 H108 N10 Y2'
_chemical_formula_weight         1483.66

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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7785(14)
_cell_length_b                   19.049(2)
_cell_length_c                   20.938(3)
_cell_angle_alpha                107.620(3)
_cell_angle_beta                 99.596(3)
_cell_angle_gamma                90.938(3)
_cell_volume                     4029.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31138
_cell_measurement_theta_min      3.061
_cell_measurement_theta_max      25.000

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.483
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31138
_diffrn_reflns_av_unetI/netI     0.2087
_diffrn_reflns_av_R_equivalents  0.1381
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.061
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             14023
_reflns_number_gt                5302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'rapid-auto (rigaku, 1998)'
_computing_cell_refinement       rapid-auto
_computing_data_reduction        'crystalstructure (rigaku/msc, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1439P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14023
_refine_ls_number_parameters     755
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.2254
_refine_ls_R_factor_gt           0.0944
_refine_ls_wR_factor_ref         0.2933
_refine_ls_wR_factor_gt          0.2261
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.02334(8) 0.48399(5) 0.31325(5) 0.0697(3) Uani 1 1 d . . . . .
N1 N -0.2191(7) 0.4578(4) 0.3092(4) 0.070(2) Uani 1 1 d . . . . .
N2 N 0.2859(7) 0.4480(4) 0.3631(5) 0.076(2) Uani 1 1 d . . . . .
N3 N 0.0519(7) 0.3639(4) 0.3061(5) 0.077(2) Uani 1 1 d . . . . .
N4 N 0.0960(8) 0.6986(5) 0.2873(5) 0.076(2) Uani 1 1 d . . . . .
N5 N -0.0308(7) 0.5367(4) 0.2328(5) 0.078(2) Uani 1 1 d . . . . .
C1 C -0.0409(8) 0.5455(5) 0.4199(5) 0.079(3) Uani 1 1 d . . . . .
H1A H -0.039465 0.512099 0.447016 0.095 Uiso 1 1 calc R U . . .
H1B H 0.017037 0.587987 0.445307 0.095 Uiso 1 1 calc R U . . .
C2 C -0.1716(5) 0.5697(4) 0.4062(4) 0.075(3) Uani 1 1 d G . . . .
C3 C -0.2052(6) 0.6365(4) 0.4467(3) 0.080(3) Uani 1 1 d G . . . .
H3 H -0.146795 0.666151 0.483180 0.097 Uiso 1 1 calc R U . . .
C4 C -0.3260(7) 0.6589(3) 0.4328(4) 0.094(3) Uani 1 1 d G . . . .
H4 H -0.348495 0.703625 0.459856 0.113 Uiso 1 1 calc R U . . .
C5 C -0.4133(5) 0.6146(4) 0.3783(4) 0.099(4) Uani 1 1 d G . . . .
H5 H -0.494195 0.629642 0.368948 0.119 Uiso 1 1 calc R U . . .
C6 C -0.3798(6) 0.5478(4) 0.3378(3) 0.090(3) Uani 1 1 d G . . . .
H6 H -0.438196 0.518185 0.301364 0.108 Uiso 1 1 calc R U . . .
C7 C -0.2589(7) 0.5254(3) 0.3518(3) 0.071(3) Uani 1 1 d G . . . .
C8 C -0.2358(10) 0.3959(5) 0.3377(6) 0.100(4) Uani 1 1 d . . . . .
H8A H -0.185559 0.407639 0.382480 0.150 Uiso 1 1 calc R U . . .
H8B H -0.209544 0.351392 0.308688 0.150 Uiso 1 1 calc R U . . .
H8C H -0.323016 0.388920 0.340319 0.150 Uiso 1 1 calc R U . . .
C9 C -0.2829(9) 0.4346(5) 0.2382(6) 0.095(3) Uani 1 1 d . . . . .
H9A H -0.370449 0.421658 0.235718 0.142 Uiso 1 1 calc R U . . .
H9B H -0.244719 0.392505 0.212697 0.142 Uiso 1 1 calc R U . . .
H9C H -0.275603 0.474283 0.219382 0.142 Uiso 1 1 calc R U . . .
C10 C 0.2670(8) 0.5168(6) 0.4040(6) 0.075(3) Uani 1 1 d . . . . .
C11 C 0.2547(8) 0.5642(6) 0.3681(7) 0.087(3) Uani 1 1 d . . . . .
H11 H 0.266856 0.618111 0.387294 0.104 Uiso 1 1 calc R U . . .
C12 C 0.2688(9) 0.5219(7) 0.2997(7) 0.094(3) Uani 1 1 d . . . . .
H12 H 0.288555 0.543440 0.265321 0.113 Uiso 1 1 calc R U . . .
C13 C 0.2859(9) 0.4524(6) 0.2983(6) 0.078(3) Uani 1 1 d . . . . .
C14 C 0.2746(10) 0.5303(5) 0.4793(6) 0.101(4) Uani 1 1 d . . . . .
H14A H 0.352419 0.513778 0.497563 0.151 Uiso 1 1 calc R U . . .
H14B H 0.204995 0.503482 0.486740 0.151 Uiso 1 1 calc R U . . .
H14C H 0.271364 0.582076 0.501702 0.151 Uiso 1 1 calc R U . . .
C15 C 0.3184(10) 0.3882(6) 0.2414(6) 0.107(4) Uani 1 1 d . . . . .
H15A H 0.320250 0.403482 0.201897 0.160 Uiso 1 1 calc R U . . .
H15B H 0.255810 0.347886 0.230415 0.160 Uiso 1 1 calc R U . . .
H15C H 0.399585 0.372655 0.256042 0.160 Uiso 1 1 calc R U . . .
C16 C 0.2666(10) 0.3775(5) 0.3767(6) 0.097(3) Uani 1 1 d . . . . .
H16A H 0.310359 0.380668 0.421972 0.116 Uiso 1 1 calc R U . . .
H16B H 0.299431 0.337984 0.343865 0.116 Uiso 1 1 calc R U . . .
C17 C 0.1210(9) 0.3616(5) 0.3708(6) 0.086(3) Uani 1 1 d . . . . .
H17A H 0.105350 0.313257 0.375571 0.103 Uiso 1 1 calc R U . . .
H17B H 0.091276 0.397975 0.407520 0.103 Uiso 1 1 calc R U . . .
C18 C 0.0463(7) 0.2997(3) 0.2510(4) 0.076(3) Uani 1 1 d G . . . .
C19 C -0.0183(6) 0.3030(4) 0.1889(5) 0.095(3) Uani 1 1 d G . . . .
H19 H -0.058703 0.345127 0.186391 0.114 Uiso 1 1 calc R U . . .
C20 C -0.0225(7) 0.2433(6) 0.1303(4) 0.112(4) Uani 1 1 d G . . . .
H20 H -0.065710 0.245515 0.088732 0.134 Uiso 1 1 calc R U . . .
C21 C 0.0379(9) 0.1804(5) 0.1340(4) 0.123(5) Uani 1 1 d G . . . .
H21 H 0.035062 0.140446 0.094866 0.148 Uiso 1 1 calc R U . . .
C22 C 0.1024(7) 0.1771(3) 0.1962(5) 0.112(4) Uani 1 1 d G . . . .
H22 H 0.142841 0.134989 0.198659 0.135 Uiso 1 1 calc R U . . .
C23 C 0.1066(6) 0.2368(4) 0.2547(4) 0.086(3) Uani 1 1 d G . . . .
H23 H 0.149849 0.234601 0.296320 0.103 Uiso 1 1 calc R U . . .
C24 C 0.1299(12) 0.7354(6) 0.3545(8) 0.087(3) Uani 1 1 d . . . . .
C25 C 0.2526(13) 0.7529(5) 0.3688(7) 0.101(4) Uani 1 1 d . . . . .
H25 H 0.299411 0.779661 0.410985 0.121 Uiso 1 1 calc R U . . .
C26 C 0.3000(11) 0.7225(6) 0.3061(8) 0.098(4) Uani 1 1 d . . . . .
H26 H 0.383495 0.725453 0.300421 0.117 Uiso 1 1 calc R U . . .
C27 C 0.2028(12) 0.6900(5) 0.2589(7) 0.082(3) Uani 1 1 d . . . . .
C28 C 0.0334(12) 0.7547(6) 0.4011(6) 0.117(4) Uani 1 1 d . . . . .
H28A H 0.065735 0.796867 0.439512 0.176 Uiso 1 1 calc R U . . .
H28B H 0.016656 0.713516 0.416584 0.176 Uiso 1 1 calc R U . . .
H28C H -0.043270 0.765786 0.376539 0.176 Uiso 1 1 calc R U . . .
C29 C 0.2003(12) 0.6516(7) 0.1864(7) 0.129(5) Uani 1 1 d . . . . .
H29A H 0.284905 0.649343 0.177473 0.194 Uiso 1 1 calc R U . . .
H29B H 0.152023 0.677814 0.159406 0.194 Uiso 1 1 calc R U . . .
H29C H 0.162309 0.602374 0.174884 0.194 Uiso 1 1 calc R U . . .
C30 C -0.0343(10) 0.6737(5) 0.2504(6) 0.090(3) Uani 1 1 d . . . . .
H30A H -0.035707 0.663684 0.202046 0.108 Uiso 1 1 calc R U . . .
H30B H -0.088505 0.713525 0.264520 0.108 Uiso 1 1 calc R U . . .
C31 C -0.0886(10) 0.6051(6) 0.2618(6) 0.093(3) Uani 1 1 d . . . . .
H31A H -0.080422 0.613824 0.310489 0.112 Uiso 1 1 calc R U . . .
H31B H -0.177925 0.598306 0.242692 0.112 Uiso 1 1 calc R U . . .
C32 C -0.0606(9) 0.5102(5) 0.1622(4) 0.098(3) Uani 1 1 d G . . . .
C33 C -0.1531(8) 0.5335(5) 0.1199(6) 0.123(5) Uani 1 1 d G . . . .
H33 H -0.201793 0.571609 0.138462 0.147 Uiso 1 1 calc R U . . .
C34 C -0.1726(9) 0.4997(6) 0.0498(6) 0.170(7) Uani 1 1 d G U . . .
H34 H -0.234478 0.515334 0.021488 0.205 Uiso 1 1 calc R U . . .
C35 C -0.0998(12) 0.4427(6) 0.0220(4) 0.172(7) Uani 1 1 d G U . . .
H35 H -0.112895 0.420177 -0.024886 0.206 Uiso 1 1 calc R U . . .
C36 C -0.0074(10) 0.4194(5) 0.0643(6) 0.179(7) Uani 1 1 d G U . . .
H36 H 0.041374 0.381293 0.045714 0.215 Uiso 1 1 calc R U . . .
C37 C 0.0122(8) 0.4532(5) 0.1344(6) 0.109(4) Uani 1 1 d G . . . .
H37 H 0.074062 0.437567 0.162688 0.131 Uiso 1 1 calc R U . . .
Y2 Y 0.76944(8) -0.01184(5) 0.33113(5) 0.0650(3) Uani 1 1 d . . . . .
N6 N 0.9917(7) -0.0445(4) 0.3034(5) 0.074(2) Uani 1 1 d . . . . .
N7 N 0.5691(7) -0.0481(4) 0.4000(5) 0.068(2) Uani 1 1 d . . . . .
N8 N 0.7317(6) -0.1334(4) 0.3184(4) 0.068(2) Uani 1 1 d . . . . .
N9 N 0.6872(7) 0.2144(5) 0.3289(6) 0.090(3) Uani 1 1 d . . . . .
N10 N 0.7524(7) 0.0518(4) 0.2572(5) 0.086(3) Uani 1 1 d . . . . .
C38 C 0.9298(8) 0.0414(5) 0.4290(5) 0.082(3) Uani 1 1 d . . . . .
H38A H 0.900600 0.084091 0.460169 0.099 Uiso 1 1 calc R U . . .
H38B H 0.952681 0.005708 0.452828 0.099 Uiso 1 1 calc R U . . .
C39 C 1.0434(5) 0.0642(3) 0.4019(3) 0.069(3) Uani 1 1 d G . . . .
C40 C 1.1138(6) 0.1304(3) 0.4376(3) 0.085(3) Uani 1 1 d G . . . .
H40 H 1.095693 0.159067 0.479118 0.102 Uiso 1 1 calc R U . . .
C41 C 1.2113(6) 0.1537(3) 0.4112(4) 0.101(4) Uani 1 1 d G . . . .
H41 H 1.258425 0.197919 0.435113 0.121 Uiso 1 1 calc R U . . .
C42 C 1.2384(5) 0.1108(4) 0.3492(4) 0.105(4) Uani 1 1 d G . . . .
H42 H 1.303638 0.126345 0.331554 0.126 Uiso 1 1 calc R U . . .
C43 C 1.1680(6) 0.0446(4) 0.3135(3) 0.090(3) Uani 1 1 d G . . . .
H43 H 1.186121 0.015917 0.272000 0.108 Uiso 1 1 calc R U . . .
C44 C 1.0705(5) 0.0213(3) 0.3399(3) 0.070(3) Uani 1 1 d G . . . .
C45 C 0.9832(10) -0.0659(6) 0.2289(6) 0.095(3) Uani 1 1 d . . . . .
H45A H 0.969707 -0.023245 0.213962 0.142 Uiso 1 1 calc R U . . .
H45B H 0.913975 -0.102253 0.207115 0.142 Uiso 1 1 calc R U . . .
H45C H 1.060207 -0.086192 0.217040 0.142 Uiso 1 1 calc R U . . .
C46 C 1.0378(9) -0.1073(4) 0.3273(6) 0.089(3) Uani 1 1 d . . . . .
H46A H 1.120610 -0.117248 0.317152 0.133 Uiso 1 1 calc R U . . .
H46B H 0.981343 -0.150426 0.304457 0.133 Uiso 1 1 calc R U . . .
H46C H 1.041080 -0.094737 0.375545 0.133 Uiso 1 1 calc R U . . .
C47 C 0.6305(9) 0.0166(6) 0.4451(7) 0.081(3) Uani 1 1 d . . . . .
C48 C 0.6084(10) 0.0701(6) 0.4139(7) 0.087(3) Uani 1 1 d . . . . .
H48 H 0.620004 0.123428 0.437243 0.105 Uiso 1 1 calc R U . . .
C49 C 0.5309(10) 0.0362(6) 0.3497(7) 0.091(4) Uani 1 1 d . . . . .
H49 H 0.481469 0.063334 0.322481 0.110 Uiso 1 1 calc R U . . .
C50 C 0.5089(8) -0.0381(5) 0.3406(6) 0.069(3) Uani 1 1 d . . . . .
C51 C 0.6978(10) 0.0227(6) 0.5151(6) 0.095(3) Uani 1 1 d . . . . .
H51A H 0.639222 0.010612 0.540697 0.142 Uiso 1 1 calc R U . . .
H51B H 0.733787 0.072303 0.537418 0.142 Uiso 1 1 calc R U . . .
H51C H 0.763622 -0.010841 0.512212 0.142 Uiso 1 1 calc R U . . .
C52 C 0.4245(9) -0.0956(6) 0.2884(6) 0.097(3) Uani 1 1 d . . . . .
H52A H 0.471547 -0.136988 0.269848 0.145 Uiso 1 1 calc R U . . .
H52B H 0.387241 -0.076514 0.252699 0.145 Uiso 1 1 calc R U . . .
H52C H 0.359246 -0.111230 0.308252 0.145 Uiso 1 1 calc R U . . .
C53 C 0.5985(8) -0.1213(5) 0.4070(5) 0.075(3) Uani 1 1 d . . . . .
H53A H 0.532451 -0.158205 0.378971 0.090 Uiso 1 1 calc R U . . .
H53B H 0.603233 -0.119958 0.454055 0.090 Uiso 1 1 calc R U . . .
C54 C 0.7243(8) -0.1411(4) 0.3847(5) 0.070(3) Uani 1 1 d . . . . .
H54A H 0.791482 -0.109577 0.418385 0.084 Uiso 1 1 calc R U . . .
H54B H 0.737980 -0.191730 0.383250 0.084 Uiso 1 1 calc R U . . .
C55 C 0.6859(6) -0.1970(3) 0.2617(4) 0.075(3) Uani 1 1 d G . . . .
C56 C 0.6864(7) -0.1908(4) 0.1973(4) 0.098(3) Uani 1 1 d G U . . .
H56 H 0.717577 -0.147080 0.192804 0.118 Uiso 1 1 calc R U . . .
C57 C 0.6403(8) -0.2500(6) 0.1396(3) 0.125(4) Uani 1 1 d G U . . .
H57 H 0.640648 -0.245784 0.096547 0.150 Uiso 1 1 calc R U . . .
C58 C 0.5937(7) -0.3153(4) 0.1464(5) 0.120(4) Uani 1 1 d G . . . .
H58 H 0.562895 -0.354890 0.107790 0.144 Uiso 1 1 calc R U . . .
C59 C 0.5932(6) -0.3216(3) 0.2108(6) 0.108(4) Uani 1 1 d G . . . .
H59 H 0.562071 -0.365294 0.215290 0.129 Uiso 1 1 calc R U . . .
C60 C 0.6393(6) -0.2624(4) 0.2685(4) 0.082(3) Uani 1 1 d G . . . .
H60 H 0.639000 -0.266591 0.311548 0.099 Uiso 1 1 calc R U . . .
C61 C 0.7169(13) 0.2480(6) 0.3975(9) 0.104(2) Uani 1 1 d . . . . .
C62 C 0.6099(11) 0.2659(5) 0.4237(7) 0.104(2) Uani 1 1 d D . . . .
H62 H 0.602937 0.289377 0.468758 0.125 Uiso 1 1 calc R U . . .
C63 C 0.5142(12) 0.2411(5) 0.3676(6) 0.104(2) Uani 1 1 d D . . . .
H63 H 0.429216 0.244854 0.370346 0.125 Uiso 1 1 calc R U . . .
C64 C 0.5565(13) 0.2104(6) 0.3074(8) 0.104(2) Uani 1 1 d . . . . .
C65 C 0.8471(14) 0.2656(6) 0.4333(8) 0.146(6) Uani 1 1 d . . . . .
H65A H 0.880875 0.222164 0.441634 0.220 Uiso 1 1 calc R U . . .
H65B H 0.849636 0.303564 0.475979 0.220 Uiso 1 1 calc R U . . .
H65C H 0.896494 0.282483 0.406047 0.220 Uiso 1 1 calc R U . . .
C66 C 0.4958(13) 0.1787(8) 0.2400(9) 0.148(6) Uani 1 1 d . . . . .
H66A H 0.502971 0.126272 0.226607 0.222 Uiso 1 1 calc R U . . .
H66B H 0.534284 0.199319 0.210880 0.222 Uiso 1 1 calc R U . . .
H66C H 0.408283 0.188655 0.236043 0.222 Uiso 1 1 calc R U . . .
C67 C 0.7772(9) 0.1909(5) 0.2845(6) 0.085(3) Uani 1 1 d . . . . .
H67A H 0.845119 0.229185 0.296959 0.102 Uiso 1 1 calc R U . . .
H67B H 0.736278 0.185420 0.238197 0.102 Uiso 1 1 calc R U . . .
C68 C 0.8339(9) 0.1180(5) 0.2863(5) 0.081(3) Uani 1 1 d . . . . .
H68A H 0.905360 0.112352 0.262931 0.098 Uiso 1 1 calc R U . . .
H68B H 0.866356 0.122135 0.333526 0.098 Uiso 1 1 calc R U . . .
C69 C 0.7158(8) 0.0292(5) 0.1841(4) 0.092(3) Uani 1 1 d G . . . .
C70 C 0.7726(7) 0.0599(4) 0.1428(6) 0.112(4) Uani 1 1 d G . . . .
H70 H 0.834984 0.098219 0.162290 0.135 Uiso 1 1 calc R U . . .
C71 C 0.7360(11) 0.0332(6) 0.0724(6) 0.150(6) Uani 1 1 d G . . . .
H71 H 0.773956 0.053707 0.044805 0.180 Uiso 1 1 calc R U . . .
C72 C 0.6427(11) -0.0241(6) 0.0433(4) 0.170(7) Uani 1 1 d G U . . .
H72 H 0.618232 -0.041977 -0.003787 0.204 Uiso 1 1 calc R U . . .
C73 C 0.5860(8) -0.0548(5) 0.0846(5) 0.145(5) Uani 1 1 d G U . . .
H73 H 0.523534 -0.093149 0.065106 0.174 Uiso 1 1 calc R U . . .
C74 C 0.6225(8) -0.0281(5) 0.1550(5) 0.112(4) Uani 1 1 d G U . . .
H74 H 0.584561 -0.048638 0.182591 0.134 Uiso 1 1 calc R U . . .
C81 C 0.470(3) 0.3489(17) 0.0676(14) 0.267(12) Uiso 1 1 d D . . . .
C82 C 0.354(3) 0.3274(15) 0.0648(14) 0.285(13) Uiso 1 1 d D . . . .
H82 H 0.275359 0.346346 0.061719 0.341 Uiso 1 1 calc R U . . .
C83 C 0.409(3) 0.2574(14) 0.0691(12) 0.255(10) Uiso 1 1 d D . . . .
H83 H 0.348499 0.223743 0.071760 0.306 Uiso 1 1 calc R U . . .
C84 C 0.544(3) 0.2248(16) 0.0704(14) 0.298(13) Uiso 1 1 d D . . . .
H84 H 0.567815 0.180344 0.076917 0.358 Uiso 1 1 calc R U . . .
C85 C 0.621(3) 0.2800(17) 0.0593(15) 0.306(14) Uiso 1 1 d D . . . .
H85 H 0.701844 0.267723 0.052612 0.367 Uiso 1 1 calc R U . . .
C86 C 0.588(3) 0.3546(17) 0.0569(15) 0.319(15) Uiso 1 1 d D . . . .
H86 H 0.634039 0.392630 0.050124 0.382 Uiso 1 1 calc R U . . .
C87 C 0.445(2) 0.4367(14) 0.0757(13) 0.287(12) Uiso 1 1 d D . . . .
H87A H 0.481551 0.451350 0.042435 0.430 Uiso 1 1 calc R U . . .
H87B H 0.483964 0.466991 0.120588 0.430 Uiso 1 1 calc R U . . .
H87C H 0.356332 0.442435 0.068936 0.430 Uiso 1 1 calc R U . . .
C88 C 0.037(3) 0.8362(16) 0.0646(14) 0.254(11) Uiso 1 1 d D . . . .
C89 C 0.145(2) 0.8077(14) 0.0806(11) 0.227(9) Uiso 1 1 d D . . . .
H89 H 0.160128 0.760272 0.081947 0.272 Uiso 1 1 calc R U . . .
C90 C 0.228(2) 0.8690(13) 0.0948(10) 0.218(9) Uiso 1 1 d D . . . .
H90 H 0.310014 0.854822 0.099341 0.262 Uiso 1 1 calc R U . . .
C91 C 0.230(3) 0.9476(16) 0.1049(13) 0.273(12) Uiso 1 1 d D . . . .
H91 H 0.298802 0.981821 0.123284 0.327 Uiso 1 1 calc R U . . .
C92 C 0.107(3) 0.9613(13) 0.0815(11) 0.235(10) Uiso 1 1 d D . . . .
H92 H 0.089578 1.007656 0.077726 0.282 Uiso 1 1 calc R U . . .
C93 C 0.012(2) 0.9063(11) 0.0640(9) 0.193(7) Uiso 1 1 d D . . . .
H93 H -0.071146 0.916940 0.051435 0.232 Uiso 1 1 calc R U . . .
C94 C -0.068(4) 0.793(2) 0.053(2) 0.46(3) Uiso 1 1 d D . . . .
H94A H -0.055212 0.759911 0.080027 0.686 Uiso 1 1 calc R U . . .
H94B H -0.088082 0.765034 0.005836 0.686 Uiso 1 1 calc R U . . .
H94C H -0.136248 0.822923 0.065748 0.686 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 N5 2.213(8) . ?
Y1 N3 2.276(7) . ?
Y1 C1 2.408(10) . ?
Y1 N1 2.635(7) . ?
Y1 C11 2.781(10) . ?
Y1 C12 2.813(10) . ?
Y1 C10 2.908(10) . ?
Y1 C13 2.950(9) . ?
N1 C7 1.445(9) . ?
N1 C9 1.459(12) . ?
N1 C8 1.495(11) . ?
N2 C10 1.372(11) . ?
N2 C13 1.385(12) . ?
N2 C16 1.472(11) . ?
N3 C18 1.396(9) . ?
N3 C17 1.447(12) . ?
N4 C24 1.353(13) . ?
N4 C27 1.371(12) . ?
N4 C30 1.479(12) . ?
N5 C32 1.390(10) . ?
N5 C31 1.458(12) . ?
C1 C2 1.499(10) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C10 C11 1.334(13) . ?
C10 C14 1.508(14) . ?
C11 C12 1.448(14) . ?
C12 C13 1.331(13) . ?
C13 C15 1.520(13) . ?
C16 C17 1.570(13) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C24 C25 1.320(14) . ?
C24 C28 1.516(14) . ?
C25 C26 1.446(15) . ?
C26 C27 1.312(14) . ?
C27 C29 1.468(15) . ?
C30 C31 1.522(12) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
Y2 N10 2.223(8) . ?
Y2 N8 2.271(7) . ?
Y2 C38 2.392(10) . ?
Y2 N6 2.599(7) . ?
Y2 C49 2.792(8) . ?
Y2 C48 2.812(10) . ?
Y2 C50 2.894(8) . ?
Y2 C47 2.945(10) . ?
Y2 N7 2.968(7) . ?
N6 C44 1.430(9) . ?
N6 C45 1.475(12) . ?
N6 C46 1.493(10) . ?
N7 C50 1.372(11) . ?
N7 C47 1.382(12) . ?
N7 C53 1.479(10) . ?
N8 C55 1.428(9) . ?
N8 C54 1.454(11) . ?
N9 C61 1.363(15) . ?
N9 C64 1.399(14) . ?
N9 C67 1.438(12) . ?
N10 C68 1.433(11) . ?
N10 C69 1.442(11) . ?
C38 C39 1.541(9) . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C47 C48 1.372(13) . ?
C47 C51 1.491(14) . ?
C48 C49 1.416(14) . ?
C49 C50 1.382(12) . ?
C50 C52 1.461(13) . ?
C53 C54 1.524(11) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C61 C62 1.363(15) . ?
C61 C65 1.458(17) . ?
C62 C63 1.382(12) . ?
C63 C64 1.377(16) . ?
C64 C66 1.396(16) . ?
C67 C68 1.535(11) . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C71 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C81 C82 1.30(3) . ?
C81 C86 1.33(3) . ?
C81 C87 1.66(3) . ?
C82 C83 1.49(3) . ?
C83 C84 1.59(3) . ?
C84 C85 1.42(3) . ?
C85 C86 1.48(3) . ?
C88 C89 1.33(3) . ?
C88 C94 1.33(4) . ?
C88 C93 1.37(2) . ?
C89 C90 1.39(2) . ?
C90 C91 1.45(2) . ?
C91 C92 1.39(3) . ?
C92 C93 1.38(2) . ?

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
N5 Y1 N3 130.9(3) . . ?
N5 Y1 C1 114.6(3) . . ?
N3 Y1 C1 109.1(3) . . ?
N5 Y1 N1 87.7(2) . . ?
N3 Y1 N1 88.9(2) . . ?
C1 Y1 N1 67.7(3) . . ?
N5 Y1 C11 95.9(3) . . ?
N3 Y1 C11 107.9(3) . . ?
C1 Y1 C11 86.9(3) . . ?
N1 Y1 C11 153.3(3) . . ?
N5 Y1 C12 82.7(3) . . ?
N3 Y1 C12 97.0(3) . . ?
C1 Y1 C12 116.9(4) . . ?
N1 Y1 C12 170.4(3) . . ?
C11 Y1 C12 30.0(3) . . ?
N5 Y1 C10 122.7(3) . . ?
N3 Y1 C10 85.7(3) . . ?
C1 Y1 C10 79.7(3) . . ?
N1 Y1 C10 143.0(3) . . ?
C11 Y1 C10 27.0(3) . . ?
C12 Y1 C10 45.6(3) . . ?
N5 Y1 C13 100.8(3) . . ?
N3 Y1 C13 70.5(3) . . ?
C1 Y1 C13 124.2(3) . . ?
N1 Y1 C13 158.4(3) . . ?
C11 Y1 C13 46.2(3) . . ?
C12 Y1 C13 26.6(3) . . ?
C10 Y1 C13 44.7(3) . . ?
C7 N1 C9 115.1(7) . . ?
C7 N1 C8 110.5(7) . . ?
C9 N1 C8 108.3(8) . . ?
C7 N1 Y1 105.3(5) . . ?
C9 N1 Y1 108.6(5) . . ?
C8 N1 Y1 108.8(5) . . ?
C10 N2 C13 107.7(8) . . ?
C10 N2 C16 126.5(10) . . ?
C13 N2 C16 122.8(9) . . ?
C18 N3 C17 116.3(7) . . ?
C18 N3 Y1 132.8(6) . . ?
C17 N3 Y1 108.4(6) . . ?
C24 N4 C27 108.2(10) . . ?
C24 N4 C30 125.8(9) . . ?
C27 N4 C30 126.0(11) . . ?
C32 N5 C31 113.2(8) . . ?
C32 N5 Y1 133.8(6) . . ?
C31 N5 Y1 108.7(6) . . ?
C2 C1 Y1 109.2(5) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.6(6) . . ?
C7 C2 C1 119.4(6) . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 N1 121.5(6) . . ?
C2 C7 N1 118.4(6) . . ?
C11 C10 N2 110.2(11) . . ?
C11 C10 C14 130.0(11) . . ?
N2 C10 C14 119.4(9) . . ?
C11 C10 Y1 71.2(6) . . ?
N2 C10 Y1 80.9(5) . . ?
C14 C10 Y1 120.1(6) . . ?
C10 C11 C12 105.6(9) . . ?
C10 C11 Y1 81.8(6) . . ?
C12 C11 Y1 76.2(6) . . ?
C13 C12 C11 108.4(10) . . ?
C13 C12 Y1 82.5(6) . . ?
C11 C12 Y1 73.8(5) . . ?
C12 C13 N2 108.1(9) . . ?
C12 C13 C15 129.3(11) . . ?
N2 C13 C15 122.1(9) . . ?
C12 C13 Y1 70.9(6) . . ?
N2 C13 Y1 79.1(5) . . ?
C15 C13 Y1 122.5(7) . . ?
N2 C16 C17 107.9(7) . . ?
N3 C17 C16 111.3(9) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 N3 115.9(7) . . ?
C23 C18 N3 124.0(7) . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C18 120.0 . . ?
C25 C24 N4 109.2(11) . . ?
C25 C24 C28 128.9(15) . . ?
N4 C24 C28 121.8(12) . . ?
C24 C25 C26 106.7(12) . . ?
C27 C26 C25 106.9(11) . . ?
C26 C27 N4 108.9(11) . . ?
C26 C27 C29 128.4(12) . . ?
N4 C27 C29 122.6(12) . . ?
N4 C30 C31 114.5(8) . . ?
N5 C31 C30 115.8(9) . . ?
N5 C32 C33 127.3(8) . . ?
N5 C32 C37 112.7(8) . . ?
C33 C32 C37 120.0 . . ?
C34 C33 C32 120.0 . . ?
C33 C34 C35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C32 120.0 . . ?
N10 Y2 N8 132.6(3) . . ?
N10 Y2 C38 112.8(3) . . ?
N8 Y2 C38 109.2(3) . . ?
N10 Y2 N6 88.2(2) . . ?
N8 Y2 N6 86.9(2) . . ?
C38 Y2 N6 69.2(3) . . ?
N10 Y2 C49 83.8(3) . . ?
N8 Y2 C49 99.2(3) . . ?
C38 Y2 C49 113.1(4) . . ?
N6 Y2 C49 172.0(3) . . ?
N10 Y2 C48 96.7(3) . . ?
N8 Y2 C48 108.6(3) . . ?
C38 Y2 C48 83.9(3) . . ?
N6 Y2 C48 152.3(3) . . ?
C49 Y2 C48 29.3(3) . . ?
N10 Y2 C50 102.3(3) . . ?
N8 Y2 C50 71.1(3) . . ?
C38 Y2 C50 122.7(3) . . ?
N6 Y2 C50 157.3(3) . . ?
C49 Y2 C50 28.1(3) . . ?
C48 Y2 C50 47.2(3) . . ?
N10 Y2 C47 124.1(3) . . ?
N8 Y2 C47 85.9(3) . . ?
C38 Y2 C47 76.7(3) . . ?
N6 Y2 C47 140.4(3) . . ?
C49 Y2 C47 46.0(3) . . ?
C48 Y2 C47 27.5(3) . . ?
C50 Y2 C47 46.0(3) . . ?
N10 Y2 N7 127.3(2) . . ?
N8 Y2 N7 63.9(2) . . ?
C38 Y2 N7 99.0(3) . . ?
N6 Y2 N7 143.6(2) . . ?
C49 Y2 N7 44.4(3) . . ?
C48 Y2 N7 44.8(3) . . ?
C50 Y2 N7 27.0(2) . . ?
C47 Y2 N7 27.0(2) . . ?
C44 N6 C45 113.9(7) . . ?
C44 N6 C46 110.2(7) . . ?
C45 N6 C46 108.6(8) . . ?
C44 N6 Y2 104.2(4) . . ?
C45 N6 Y2 108.3(5) . . ?
C46 N6 Y2 111.6(5) . . ?
C50 N7 C47 112.0(8) . . ?
C50 N7 C53 123.5(8) . . ?
C47 N7 C53 122.0(9) . . ?
C50 N7 Y2 73.5(4) . . ?
C47 N7 Y2 75.5(5) . . ?
C53 N7 Y2 104.0(4) . . ?
C55 N8 C54 115.0(7) . . ?
C55 N8 Y2 134.3(6) . . ?
C54 N8 Y2 108.6(5) . . ?
C61 N9 C64 109.9(11) . . ?
C61 N9 C67 125.1(10) . . ?
C64 N9 C67 124.9(11) . . ?
C68 N10 C69 115.2(8) . . ?
C68 N10 Y2 108.7(7) . . ?
C69 N10 Y2 131.9(6) . . ?
C39 C38 Y2 105.9(5) . . ?
C40 C39 C44 120.0 . . ?
C40 C39 C38 119.7(6) . . ?
C44 C39 C38 120.2(6) . . ?
C39 C40 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 N6 121.9(5) . . ?
C39 C44 N6 118.0(5) . . ?
C48 C47 N7 106.4(11) . . ?
C48 C47 C51 130.0(11) . . ?
N7 C47 C51 123.4(9) . . ?
C48 C47 Y2 70.9(6) . . ?
N7 C47 Y2 77.4(5) . . ?
C51 C47 Y2 120.4(6) . . ?
C47 C48 C49 107.2(10) . . ?
C47 C48 Y2 81.6(6) . . ?
C49 C48 Y2 74.6(6) . . ?
C50 C49 C48 109.5(10) . . ?
C50 C49 Y2 80.1(5) . . ?
C48 C49 Y2 76.2(5) . . ?
N7 C50 C49 104.8(9) . . ?
N7 C50 C52 122.5(9) . . ?
C49 C50 C52 131.8(11) . . ?
N7 C50 Y2 79.5(5) . . ?
C49 C50 Y2 71.9(5) . . ?
C52 C50 Y2 122.1(6) . . ?
N7 C53 C54 108.9(7) . . ?
N8 C54 C53 113.4(7) . . ?
C56 C55 C60 120.0 . . ?
C56 C55 N8 116.8(6) . . ?
C60 C55 N8 123.2(6) . . ?
C57 C56 C55 120.0 . . ?
C58 C57 C56 120.0 . . ?
C59 C58 C57 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C55 120.0 . . ?
N9 C61 C62 110.1(13) . . ?
N9 C61 C65 122.2(12) . . ?
C62 C61 C65 127.5(15) . . ?
C61 C62 C63 103.8(13) . . ?
C64 C63 C62 113.7(12) . . ?
C63 C64 C66 133.5(14) . . ?
C63 C64 N9 102.4(13) . . ?
C66 C64 N9 124.1(13) . . ?
N9 C67 C68 114.4(8) . . ?
N10 C68 C67 117.3(8) . . ?
C70 C69 C74 120.0 . . ?
C70 C69 N10 123.2(8) . . ?
C74 C69 N10 116.8(7) . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C73 C74 C69 120.0 . . ?
C82 C81 C86 165(4) . . ?
C82 C81 C87 97(2) . . ?
C86 C81 C87 94(2) . . ?
C81 C82 C83 84(2) . . ?
C82 C83 C84 137(3) . . ?
C85 C84 C83 103(3) . . ?
C84 C85 C86 128(3) . . ?
C81 C86 C85 96(3) . . ?
C89 C88 C94 116(2) . . ?
C89 C88 C93 131(3) . . ?
C94 C88 C93 112(2) . . ?
C88 C89 C90 100(3) . . ?
C89 C90 C91 141(3) . . ?
C92 C91 C90 106(3) . . ?
C93 C92 C91 120(3) . . ?
C88 C93 C92 121(3) . . ?

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.086


_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_shx97
_database_code_depnum_ccdc_archive 'CCDC 1860858'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H41 La N4'
_chemical_formula_weight         620.60

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'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.253(3)
_cell_length_b                   15.770(4)
_cell_length_c                   16.526(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.940(8)
_cell_angle_gamma                90
_cell_volume                     2932.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5054
_cell_measurement_theta_min      2.224
_cell_measurement_theta_max      24.999

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.483
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_process_details   'SADABS;Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41592
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_av_R_equivalents  0.1603
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             5054
_reflns_number_gt                3574
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ortepll (Johnson, 1976)'
_computing_publication_material  SHELXL-2018/3
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1814P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5054
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.2416
_refine_ls_wR_factor_gt          0.2052
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9817(8) 0.6288(7) 0.0150(5) 0.051(3) Uani 1 1 d . . . . .
H1A H 1.032566 0.588165 0.042868 0.061 Uiso 1 1 calc R U . . .
H1B H 0.950265 0.605154 -0.035151 0.061 Uiso 1 1 calc R U . . .
C2 C 1.0362(9) 0.7125(7) 0.0054(5) 0.046(3) Uani 1 1 d . . . . .
C3 C 1.1500(9) 0.7291(9) 0.0381(5) 0.059(3) Uani 1 1 d . . . . .
H3 H 1.193650 0.684669 0.060737 0.071 Uiso 1 1 calc R U . . .
C4 C 1.1985(11) 0.8087(9) 0.0375(7) 0.068(4) Uani 1 1 d . . . . .
H4 H 1.272358 0.817241 0.062297 0.081 Uiso 1 1 calc R U . . .
C5 C 1.1403(11) 0.8784(8) 0.0007(7) 0.069(3) Uani 1 1 d . . . . .
H5 H 1.174942 0.931867 -0.001349 0.082 Uiso 1 1 calc R U . . .
C6 C 1.0266(11) 0.8621(7) -0.0328(6) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.984752 0.905746 -0.058079 0.072 Uiso 1 1 calc R U . . .
C7 C 0.9753(8) 0.7812(7) -0.0286(5) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.8467(10) 0.7152(8) -0.1309(6) 0.063(3) Uani 1 1 d . . . . .
H8A H 0.858275 0.751632 -0.176623 0.094 Uiso 1 1 calc R U . . .
H8B H 0.770129 0.688624 -0.135396 0.094 Uiso 1 1 calc R U . . .
H8C H 0.907457 0.672471 -0.129482 0.094 Uiso 1 1 calc R U . . .
C9 C 0.7783(11) 0.8416(8) -0.0653(7) 0.070(3) Uani 1 1 d . . . . .
H9A H 0.790165 0.878290 -0.019483 0.106 Uiso 1 1 calc R U . . .
H9B H 0.696297 0.824979 -0.068762 0.106 Uiso 1 1 calc R U . . .
H9C H 0.799458 0.871065 -0.113777 0.106 Uiso 1 1 calc R U . . .
C10 C 0.6070(8) 0.7103(7) 0.0441(6) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.574841 0.766894 0.050417 0.059 Uiso 1 1 calc R U . . .
H10B H 0.602936 0.693353 -0.012312 0.059 Uiso 1 1 calc R U . . .
C11 C 0.5520(7) 0.6486(6) 0.0976(5) 0.039(2) Uani 1 1 d . . . . .
C12 C 0.4515(8) 0.6681(7) 0.1443(6) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.414920 0.720606 0.138176 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4074(8) 0.6116(8) 0.1980(6) 0.056(3) Uani 1 1 d . . . . .
H13 H 0.340000 0.625910 0.226828 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4588(9) 0.5349(7) 0.2108(5) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.427602 0.497472 0.248413 0.062 Uiso 1 1 calc R U . . .
C15 C 0.5574(8) 0.5131(6) 0.1678(5) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.593698 0.461014 0.177154 0.053 Uiso 1 1 calc R U . . .
C16 C 0.6035(7) 0.5673(6) 0.1109(4) 0.0349(19) Uani 1 1 d . . . . .
C17 C 0.7775(8) 0.4763(7) 0.0988(6) 0.054(3) Uani 1 1 d . . . . .
H17A H 0.798577 0.488626 0.154044 0.082 Uiso 1 1 calc R U . . .
H17B H 0.848437 0.469210 0.067982 0.082 Uiso 1 1 calc R U . . .
H17C H 0.731406 0.425158 0.096384 0.082 Uiso 1 1 calc R U . . .
C18 C 0.6766(8) 0.5240(7) -0.0197(5) 0.052(3) Uani 1 1 d . . . . .
H18A H 0.633052 0.471591 -0.020668 0.078 Uiso 1 1 calc R U . . .
H18B H 0.747921 0.517680 -0.050172 0.078 Uiso 1 1 calc R U . . .
H18C H 0.628469 0.568107 -0.043209 0.078 Uiso 1 1 calc R U . . .
C19 C 0.9279(8) 0.8131(5) 0.2313(6) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.9063(9) 0.8637(7) 0.1655(6) 0.057(3) Uani 1 1 d . . . . .
H20 H 0.963616 0.883545 0.130368 0.069 Uiso 1 1 calc R U . . .
C21 C 0.7845(9) 0.8809(7) 0.1593(5) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.747115 0.914801 0.120517 0.063 Uiso 1 1 calc R U . . .
C22 C 0.7305(8) 0.8386(7) 0.2211(6) 0.047(2) Uani 1 1 d . . . . .
C23 C 1.0430(8) 0.7852(8) 0.2680(7) 0.065(3) Uani 1 1 d . . . . .
H23A H 1.106807 0.801219 0.233237 0.098 Uiso 1 1 calc R U . . .
H23B H 1.042612 0.724721 0.274463 0.098 Uiso 1 1 calc R U . . .
H23C H 1.054023 0.811693 0.319866 0.098 Uiso 1 1 calc R U . . .
C24 C 0.6038(9) 0.8369(8) 0.2443(7) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.563411 0.792443 0.215271 0.096 Uiso 1 1 calc R U . . .
H24B H 0.567473 0.890386 0.231292 0.096 Uiso 1 1 calc R U . . .
H24C H 0.598419 0.826786 0.301431 0.096 Uiso 1 1 calc R U . . .
C25 C 0.7940(9) 0.7347(7) 0.3303(5) 0.046(2) Uani 1 1 d . . . . .
H25A H 0.729367 0.754336 0.363587 0.055 Uiso 1 1 calc R U . . .
H25B H 0.864146 0.727851 0.364543 0.055 Uiso 1 1 calc R U . . .
C26 C 0.7618(8) 0.6523(7) 0.2917(5) 0.047(2) Uani 1 1 d . . . . .
H26A H 0.749103 0.610513 0.333779 0.056 Uiso 1 1 calc R U . . .
H26B H 0.687570 0.659021 0.261757 0.056 Uiso 1 1 calc R U . . .
C27 C 0.9426(7) 0.5776(6) 0.2709(4) 0.042(2) Uani 1 1 d . . . . .
C28 C 0.9604(9) 0.5584(7) 0.3540(5) 0.055(3) Uani 1 1 d . . . . .
H28 H 0.905651 0.577884 0.391257 0.066 Uiso 1 1 calc R U . . .
C29 C 1.0573(11) 0.5112(8) 0.3814(6) 0.069(3) Uani 1 1 d . . . . .
H29 H 1.065705 0.499975 0.436435 0.082 Uiso 1 1 calc R U . . .
C30 C 1.1412(9) 0.4808(8) 0.3291(6) 0.067(3) Uani 1 1 d . . . . .
H30 H 1.204226 0.447638 0.347753 0.081 Uiso 1 1 calc R U . . .
C31 C 1.1291(8) 0.5006(7) 0.2495(6) 0.054(2) Uani 1 1 d . . . . .
H31 H 1.187199 0.482995 0.213889 0.064 Uiso 1 1 calc R U . . .
C32 C 1.0328(8) 0.5464(6) 0.2197(5) 0.045(2) Uani 1 1 d . . . . .
H32 H 1.027040 0.556960 0.164412 0.055 Uiso 1 1 calc R U . . .
La1 La 0.81931(4) 0.69477(3) 0.10678(2) 0.0319(3) Uani 1 1 d . . . . .
N1 N 0.8532(7) 0.7658(6) -0.0557(4) 0.050(2) Uani 1 1 d . . . . .
N2 N 0.7077(5) 0.5463(5) 0.0651(3) 0.0365(17) Uani 1 1 d . . . . .
N3 N 0.8176(8) 0.7973(5) 0.2658(5) 0.044(2) Uani 1 1 d . . . . .
N4 N 0.8507(6) 0.6209(5) 0.2377(4) 0.0380(17) 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
C1 C2 1.465(15) . ?
C1 La1 2.610(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.396(14) . ?
C2 C3 1.406(14) . ?
C2 La1 2.996(10) . ?
C3 C4 1.370(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.412(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(15) . ?
C6 H6 0.9300 . ?
C7 N1 1.458(12) . ?
C8 N1 1.477(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.470(14) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.460(13) . ?
C10 La1 2.600(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.413(13) . ?
C11 C16 1.423(12) . ?
C11 La1 3.097(8) . ?
C12 C13 1.356(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.356(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(12) . ?
C15 H15 0.9300 . ?
C16 N2 1.445(10) . ?
C17 N2 1.459(12) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.481(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.367(14) . ?
C19 N3 1.397(13) . ?
C19 C23 1.488(13) . ?
C19 La1 3.022(8) . ?
C20 C21 1.399(14) . ?
C20 La1 2.994(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(14) . ?
C21 La1 3.089(11) . ?
C21 H21 0.9300 . ?
C22 N3 1.381(12) . ?
C22 C24 1.483(14) . ?
C22 La1 3.127(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 N3 1.479(13) . ?
C25 C26 1.491(15) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N4 1.439(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 N4 1.348(11) . ?
C27 C28 1.418(11) . ?
C27 C32 1.420(13) . ?
C28 C29 1.389(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.356(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(13) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
La1 N4 2.478(6) . ?
La1 N2 2.739(7) . ?
La1 N1 2.940(7) . ?

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 C1 La1 90.1(6) . . ?
C2 C1 H1A 113.6 . . ?
La1 C1 H1A 113.6 . . ?
C2 C1 H1B 113.6 . . ?
La1 C1 H1B 113.6 . . ?
H1A C1 H1B 110.9 . . ?
C7 C2 C3 116.6(11) . . ?
C7 C2 C1 122.6(9) . . ?
C3 C2 C1 120.4(10) . . ?
C7 C2 La1 84.2(6) . . ?
C3 C2 La1 123.2(6) . . ?
C1 C2 La1 60.6(5) . . ?
C4 C3 C2 121.9(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 122.3(11) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C6 C5 C4 116.0(11) . . ?
C6 C5 H5 122.0 . . ?
C4 C5 H5 122.0 . . ?
C7 C6 C5 121.2(11) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C2 C7 C6 121.8(9) . . ?
C2 C7 N1 116.7(9) . . ?
C6 C7 N1 121.5(10) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 La1 95.3(5) . . ?
C11 C10 H10A 112.7 . . ?
La1 C10 H10A 112.7 . . ?
C11 C10 H10B 112.7 . . ?
La1 C10 H10B 112.7 . . ?
H10A C10 H10B 110.2 . . ?
C12 C11 C16 116.1(8) . . ?
C12 C11 C10 122.5(9) . . ?
C16 C11 C10 121.2(8) . . ?
C12 C11 La1 135.0(6) . . ?
C16 C11 La1 79.1(4) . . ?
C10 C11 La1 56.7(4) . . ?
C13 C12 C11 121.3(10) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C12 121.9(9) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.3(9) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 121.1(9) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 120.4(8) . . ?
C15 C16 N2 122.3(8) . . ?
C11 C16 N2 117.2(7) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 106.3(8) . . ?
C20 C19 C23 129.7(10) . . ?
N3 C19 C23 123.7(9) . . ?
C20 C19 La1 75.8(5) . . ?
N3 C19 La1 79.4(5) . . ?
C23 C19 La1 115.7(6) . . ?
C19 C20 C21 109.4(9) . . ?
C19 C20 La1 78.0(6) . . ?
C21 C20 La1 80.5(6) . . ?
C19 C20 H20 125.3 . . ?
C21 C20 H20 125.3 . . ?
La1 C20 H20 108.9 . . ?
C22 C21 C20 107.2(9) . . ?
C22 C21 La1 78.9(6) . . ?
C20 C21 La1 73.0(6) . . ?
C22 C21 H21 126.4 . . ?
C20 C21 H21 126.4 . . ?
La1 C21 H21 114.2 . . ?
C21 C22 N3 108.0(8) . . ?
C21 C22 C24 129.9(10) . . ?
N3 C22 C24 122.0(10) . . ?
C21 C22 La1 75.7(6) . . ?
N3 C22 La1 75.5(5) . . ?
C24 C22 La1 117.4(7) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 108.6(7) . . ?
N3 C25 H25A 110.0 . . ?
C26 C25 H25A 110.0 . . ?
N3 C25 H25B 110.0 . . ?
C26 C25 H25B 110.0 . . ?
H25A C25 H25B 108.3 . . ?
N4 C26 C25 113.5(8) . . ?
N4 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
N4 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N4 C27 C28 126.7(8) . . ?
N4 C27 C32 119.0(7) . . ?
C28 C27 C32 114.4(8) . . ?
C29 C28 C27 121.8(10) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C28 121.6(9) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 118.0(9) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 122.0(10) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C27 122.1(8) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
N4 La1 C10 120.6(3) . . ?
N4 La1 C1 103.2(3) . . ?
C10 La1 C1 117.0(3) . . ?
N4 La1 N2 82.9(2) . . ?
C10 La1 N2 64.3(3) . . ?
C1 La1 N2 80.5(3) . . ?
N4 La1 N1 163.3(2) . . ?
C10 La1 N1 74.5(3) . . ?
C1 La1 N1 61.2(3) . . ?
N2 La1 N1 99.3(2) . . ?
N4 La1 C20 95.4(3) . . ?
C10 La1 C20 109.8(3) . . ?
C1 La1 C20 108.4(3) . . ?
N2 La1 C20 171.1(2) . . ?
N1 La1 C20 84.9(3) . . ?
N4 La1 C2 115.2(2) . . ?
C10 La1 C2 121.4(3) . . ?
C1 La1 C2 29.3(3) . . ?
N2 La1 C2 108.2(2) . . ?
N1 La1 C2 48.3(2) . . ?
C20 La1 C2 80.4(3) . . ?
N4 La1 C19 69.2(2) . . ?
C10 La1 C19 124.9(3) . . ?
C1 La1 C19 111.3(3) . . ?
N2 La1 C19 151.4(2) . . ?
N1 La1 C19 109.3(3) . . ?
C20 La1 C19 26.3(3) . . ?
C2 La1 C19 90.0(3) . . ?
N4 La1 C21 102.6(2) . . ?
C10 La1 C21 84.4(3) . . ?
C1 La1 C21 129.5(3) . . ?
N2 La1 C21 145.4(2) . . ?
N1 La1 C21 85.1(3) . . ?
C20 La1 C21 26.5(3) . . ?
C2 La1 C21 100.2(3) . . ?
C19 La1 C21 43.4(2) . . ?
N4 La1 C11 93.2(2) . . ?
C10 La1 C11 28.0(3) . . ?
C1 La1 C11 124.5(3) . . ?
N2 La1 C11 49.1(2) . . ?
N1 La1 C11 100.7(2) . . ?
C20 La1 C11 122.5(3) . . ?
C2 La1 C11 142.6(2) . . ?
C19 La1 C11 124.1(2) . . ?
C21 La1 C11 96.3(3) . . ?
N4 La1 C22 81.7(3) . . ?
C10 La1 C22 82.6(3) . . ?
C1 La1 C22 150.9(3) . . ?
N2 La1 C22 128.5(2) . . ?
N1 La1 C22 108.8(3) . . ?
C20 La1 C22 42.6(3) . . ?
C2 La1 C22 122.8(3) . . ?
C19 La1 C22 43.1(2) . . ?
C21 La1 C22 25.5(3) . . ?
C11 La1 C22 83.1(2) . . ?
C7 N1 C9 115.7(10) . . ?
C7 N1 C8 112.5(8) . . ?
C9 N1 C8 109.2(8) . . ?
C7 N1 La1 85.3(5) . . ?
C9 N1 La1 109.0(5) . . ?
C8 N1 La1 123.8(7) . . ?
C16 N2 C17 114.2(7) . . ?
C16 N2 C18 111.6(6) . . ?
C17 N2 C18 107.4(7) . . ?
C16 N2 La1 92.6(5) . . ?
C17 N2 La1 108.0(5) . . ?
C18 N2 La1 122.8(6) . . ?
C22 N3 C19 109.0(8) . . ?
C22 N3 C25 124.5(9) . . ?
C19 N3 C25 125.7(8) . . ?
C27 N4 C26 117.3(7) . . ?
C27 N4 La1 133.7(5) . . ?
C26 N4 La1 106.8(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes
C17 H17A N4 0.96 2.57 3.330(12) 136.7 . yes

_refine_diff_density_max         1.554
_refine_diff_density_min         -4.050
_refine_diff_density_rms         0.296


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
