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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1955350'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H68 N2 Si2 Y2'
_chemical_formula_weight         859.00

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'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2689(6)
_cell_length_b                   11.0330(8)
_cell_length_c                   11.9125(8)
_cell_angle_alpha                77.1150(10)
_cell_angle_beta                 75.8990(10)
_cell_angle_gamma                72.1310(10)
_cell_volume                     1109.92(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    4036
_cell_measurement_theta_min      4.70
_cell_measurement_theta_max      52.78

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             452
_exptl_absorpt_coefficient_mu    2.686
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7049
_exptl_absorpt_correction_T_max  0.7566
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6334
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         26.39
_reflns_number_total             4409
_reflns_number_gt                3980
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0579P)²+0.8432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4409
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_restrained_S_all      1.206
_refine_ls_shift/su_max          0.006
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.55880(3) 0.58014(3) 0.85558(2) 0.02295(11) Uani 1 1 d . . .
N1 N 0.4824(3) 0.4104(3) 0.8188(2) 0.0256(5) Uani 1 1 d . . .
C7 C 0.7847(4) 0.4937(3) 0.6864(3) 0.0273(7) Uani 1 1 d . . .
C11 C 0.8603(4) 0.4858(3) 0.7799(3) 0.0280(7) Uani 1 1 d . . .
C9 C 0.7587(4) 0.7008(3) 0.7107(3) 0.0296(7) Uani 1 1 d . . .
C8 C 0.7218(4) 0.6275(3) 0.6439(3) 0.0292(7) Uani 1 1 d . . .
C6 C 0.7870(4) 0.3840(3) 0.6328(3) 0.0303(7) Uani 1 1 d . . .
C10 C 0.8434(4) 0.6143(3) 0.7951(3) 0.0284(7) Uani 1 1 d . . .
C16 C 0.6164(4) 0.2951(3) 0.8145(3) 0.0315(7) Uani 1 1 d . . .
H16A H 0.5795 0.2184 0.8420 0.038 Uiso 1 1 calc R . .
H16B H 0.6804 0.2964 0.8674 0.038 Uiso 1 1 calc R . .
C12 C 0.9546(4) 0.3650(4) 0.8415(4) 0.0401(8) Uani 1 1 d . . .
H12A H 0.9704 0.2946 0.8009 0.060 Uiso 1 1 calc R . .
H12B H 0.9013 0.3463 0.9205 0.060 Uiso 1 1 calc R . .
H12C H 1.0527 0.3767 0.8426 0.060 Uiso 1 1 calc R . .
C17 C 0.3836(4) 0.4168(4) 0.7363(3) 0.0363(8) Uani 1 1 d . . .
H17A H 0.4386 0.4316 0.6573 0.054 Uiso 1 1 calc R . .
H17B H 0.2915 0.4860 0.7480 0.054 Uiso 1 1 calc R . .
H17C H 0.3565 0.3367 0.7499 0.054 Uiso 1 1 calc R . .
C5 C 0.8667(4) 0.3754(4) 0.5177(3) 0.0381(8) Uani 1 1 d . . .
H5 H 0.9152 0.4388 0.4765 0.046 Uiso 1 1 calc R . .
C2 C 0.7258(5) 0.1846(4) 0.6391(4) 0.0426(9) Uani 1 1 d . . .
H2 H 0.6779 0.1206 0.6796 0.051 Uiso 1 1 calc R . .
C15 C 0.6373(5) 0.6786(4) 0.5432(3) 0.0427(9) Uani 1 1 d . . .
H15A H 0.5691 0.7624 0.5526 0.064 Uiso 1 1 calc R . .
H15B H 0.5785 0.6211 0.5416 0.064 Uiso 1 1 calc R . .
H15C H 0.7104 0.6848 0.4710 0.064 Uiso 1 1 calc R . .
C1 C 0.7141(4) 0.2873(3) 0.6928(3) 0.0324(7) Uani 1 1 d . . .
C13 C 0.9223(4) 0.6515(4) 0.8723(3) 0.0366(8) Uani 1 1 d . . .
H13A H 0.9456 0.5816 0.9352 0.055 Uiso 1 1 calc R . .
H13B H 0.8558 0.7266 0.9040 0.055 Uiso 1 1 calc R . .
H13C H 1.0162 0.6701 0.8273 0.055 Uiso 1 1 calc R . .
C14 C 0.7257(5) 0.8452(3) 0.6924(3) 0.0400(8) Uani 1 1 d . . .
H14A H 0.6630 0.8827 0.6335 0.060 Uiso 1 1 calc R . .
H14B H 0.8211 0.8692 0.6673 0.060 Uiso 1 1 calc R . .
H14C H 0.6718 0.8759 0.7646 0.060 Uiso 1 1 calc R . .
C3 C 0.8078(5) 0.1761(4) 0.5259(4) 0.0510(11) Uani 1 1 d . . .
H3 H 0.8181 0.1052 0.4917 0.061 Uiso 1 1 calc R . .
C4 C 0.8743(5) 0.2736(5) 0.4639(4) 0.0514(11) Uani 1 1 d . . .
H4 H 0.9242 0.2709 0.3863 0.062 Uiso 1 1 calc R . .
Si1 Si 0.26024(13) 0.92803(10) 0.80929(11) 0.0419(3) Uani 1 1 d . . .
C19 C 0.3393(4) 0.7518(3) 0.8195(3) 0.0389(8) Uani 1 1 d . . .
H19A H 0.3276 0.7385 0.7448 0.047 Uiso 1 1 calc R . .
H19B H 0.2579 0.7217 0.8762 0.047 Uiso 1 1 calc R . .
C21 C 0.0435(5) 0.9749(5) 0.8371(6) 0.0735(17) Uani 1 1 d . . .
H21A H 0.0091 0.9570 0.7743 0.110 Uiso 1 1 calc R . .
H21B H 0.0052 1.0654 0.8415 0.110 Uiso 1 1 calc R . .
H21C H 0.0054 0.9264 0.9098 0.110 Uiso 1 1 calc R . .
C20 C 0.3188(7) 1.0192(5) 0.6619(5) 0.0707(15) Uani 1 1 d . . .
H20A H 0.3998 1.0554 0.6640 0.106 Uiso 1 1 calc R . .
H20B H 0.2318 1.0872 0.6408 0.106 Uiso 1 1 calc R . .
H20C H 0.3551 0.9618 0.6051 0.106 Uiso 1 1 calc R . .
C22 C 0.3232(6) 0.9915(5) 0.9183(5) 0.0616(12) Uani 1 1 d . . .
H22A H 0.2819 0.9560 0.9964 0.092 Uiso 1 1 calc R . .
H22B H 0.2859 1.0838 0.9076 0.092 Uiso 1 1 calc R . .
H22C H 0.4338 0.9669 0.9065 0.092 Uiso 1 1 calc R . .
C18 C 0.3987(4) 0.4133(3) 0.9426(3) 0.0271(6) Uani 1 1 d . . .
H18A H 0.2906 0.4595 0.9395 0.032 Uiso 1 1 calc R . .
H18B H 0.383(5) 0.333(4) 0.979(4) 0.039(11) Uiso 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
Y1 N1 2.352(3) . ?
Y1 C19 2.368(4) . ?
Y1 C18 2.550(3) 2_667 ?
Y1 C18 2.597(3) . ?
Y1 C7 2.632(3) . ?
Y1 C8 2.637(3) . ?
Y1 C11 2.667(3) . ?
Y1 C9 2.668(3) . ?
Y1 C10 2.680(3) . ?
Y1 Y1 3.5772(6) 2_667 ?
N1 C17 1.475(4) . ?
N1 C16 1.481(4) . ?
N1 C18 1.492(4) . ?
C7 C11 1.427(5) . ?
C7 C8 1.434(5) . ?
C7 C6 1.482(4) . ?
C11 C10 1.426(4) . ?
C11 C12 1.497(5) . ?
C9 C8 1.412(5) . ?
C9 C10 1.427(5) . ?
C9 C14 1.502(5) . ?
C8 C15 1.502(5) . ?
C6 C5 1.399(5) . ?
C6 C1 1.404(5) . ?
C10 C13 1.492(5) . ?
C16 C1 1.515(4) . ?
C5 C4 1.388(5) . ?
C2 C1 1.386(5) . ?
C2 C3 1.385(6) . ?
C3 C4 1.383(6) . ?
Si1 C19 1.843(4) . ?
Si1 C20 1.863(5) . ?
Si1 C21 1.878(5) . ?
Si1 C22 1.882(5) . ?
C18 Y1 2.550(3) 2_667 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 C19 99.03(11) . . ?
N1 Y1 C18 122.03(10) . 2_667 ?
C19 Y1 C18 106.73(13) . 2_667 ?
N1 Y1 C18 34.65(9) . . ?
C19 Y1 C18 93.44(12) . . ?
C18 Y1 C18 91.93(10) 2_667 . ?
N1 Y1 C7 78.37(9) . . ?
C19 Y1 C7 122.71(12) . . ?
C18 Y1 C7 123.13(11) 2_667 . ?
C18 Y1 C7 109.89(10) . . ?
N1 Y1 C8 96.01(9) . . ?
C19 Y1 C8 94.35(12) . . ?
C18 Y1 C8 131.44(10) 2_667 . ?
C18 Y1 C8 130.64(10) . . ?
C7 Y1 C8 31.59(10) . . ?
N1 Y1 C11 96.21(10) . . ?
C19 Y1 C11 144.21(12) . . ?
C18 Y1 C11 91.92(10) 2_667 . ?
C18 Y1 C11 116.68(10) . . ?
C7 Y1 C11 31.23(10) . . ?
C8 Y1 C11 51.79(10) . . ?
N1 Y1 C9 126.28(9) . . ?
C19 Y1 C9 94.14(12) . . ?
C18 Y1 C9 102.88(10) 2_667 . ?
C18 Y1 C9 160.64(10) . . ?
C7 Y1 C9 51.41(10) . . ?
C8 Y1 C9 30.86(10) . . ?
C11 Y1 C9 51.30(10) . . ?
N1 Y1 C10 126.51(9) . . ?
C19 Y1 C10 121.38(12) . . ?
C18 Y1 C10 80.68(10) 2_667 . ?
C18 Y1 C10 145.11(11) . . ?
C7 Y1 C10 51.34(10) . . ?
C8 Y1 C10 51.34(10) . . ?
C11 Y1 C10 30.94(10) . . ?
C9 Y1 C10 30.95(10) . . ?
N1 Y1 Y1 77.34(6) . 2_667 ?
C19 Y1 Y1 104.40(10) . 2_667 ?
C18 Y1 Y1 46.51(7) 2_667 2_667 ?
C18 Y1 Y1 45.43(7) . 2_667 ?
C7 Y1 Y1 129.53(7) . 2_667 ?
C8 Y1 Y1 160.82(8) . 2_667 ?
C11 Y1 Y1 110.47(7) . 2_667 ?
C9 Y1 Y1 147.53(8) . 2_667 ?
C10 Y1 Y1 118.68(7) . 2_667 ?
C17 N1 C16 111.5(3) . . ?
C17 N1 C18 113.8(3) . . ?
C16 N1 C18 109.2(2) . . ?
C17 N1 Y1 127.9(2) . . ?
C16 N1 Y1 108.54(19) . . ?
C18 N1 Y1 81.67(16) . . ?
C11 C7 C8 108.1(3) . . ?
C11 C7 C6 126.0(3) . . ?
C8 C7 C6 125.5(3) . . ?
C11 C7 Y1 75.72(17) . . ?
C8 C7 Y1 74.39(18) . . ?
C6 C7 Y1 121.6(2) . . ?
C10 C11 C7 107.6(3) . . ?
C10 C11 C12 126.2(3) . . ?
C7 C11 C12 126.0(3) . . ?
C10 C11 Y1 75.04(18) . . ?
C7 C11 Y1 73.05(18) . . ?
C12 C11 Y1 122.6(2) . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 C14 126.7(3) . . ?
C10 C9 C14 124.7(3) . . ?
C8 C9 Y1 73.39(18) . . ?
C10 C9 Y1 75.01(18) . . ?
C14 C9 Y1 121.0(2) . . ?
C9 C8 C7 107.8(3) . . ?
C9 C8 C15 126.7(3) . . ?
C7 C8 C15 125.5(3) . . ?
C9 C8 Y1 75.75(18) . . ?
C7 C8 Y1 74.02(17) . . ?
C15 C8 Y1 117.9(2) . . ?
C5 C6 C1 118.4(3) . . ?
C5 C6 C7 118.6(3) . . ?
C1 C6 C7 123.0(3) . . ?
C11 C10 C9 108.1(3) . . ?
C11 C10 C13 125.5(3) . . ?
C9 C10 C13 125.7(3) . . ?
C11 C10 Y1 74.03(17) . . ?
C9 C10 Y1 74.04(18) . . ?
C13 C10 Y1 125.3(2) . . ?
N1 C16 C1 113.2(3) . . ?
C4 C5 C6 121.0(3) . . ?
C1 C2 C3 120.9(4) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 C16 118.6(3) . . ?
C6 C1 C16 121.4(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 119.9(4) . . ?
C19 Si1 C20 113.7(2) . . ?
C19 Si1 C21 111.23(19) . . ?
C20 Si1 C21 105.1(3) . . ?
C19 Si1 C22 111.3(2) . . ?
C20 Si1 C22 107.0(2) . . ?
C21 Si1 C22 108.2(3) . . ?
Si1 C19 Y1 143.0(2) . . ?
N1 C18 Y1 141.0(2) . 2_667 ?
N1 C18 Y1 63.68(15) . . ?
Y1 C18 Y1 88.07(10) 2_667 . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.180
####################################################################### 
# 
# 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_stt-1
_database_code_depnum_ccdc_archive 'CCDC 1955352'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H68 N2 Sc2 Si2'
_chemical_formula_weight         771.10

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.8597(8)
_cell_length_b                   15.9005(13)
_cell_length_c                   14.3669(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.9240(10)
_cell_angle_gamma                90.00
_cell_volume                     2154.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    2978
_cell_measurement_theta_min      5.02
_cell_measurement_theta_max      52.74

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12144
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         26.43
_reflns_number_total             4398
_reflns_number_gt                3424
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0727P)²+1.2812P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4398
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C18 C 0.5635(3) 0.03991(15) 0.90596(19) 0.0268(6) Uani 1 1 d . . .
H18A H 0.5038 0.0257 0.8404 0.032 Uiso 1 1 calc R . .
Sc1 Sc 0.40459(5) 0.08615(3) 0.99956(3) 0.02287(16) Uani 1 1 d . . .
Si1 Si 0.07612(8) 0.06606(5) 0.76702(6) 0.0355(2) Uani 1 1 d . . .
N1 N 0.5482(2) 0.13215(13) 0.91927(15) 0.0248(5) Uani 1 1 d . . .
C1 C 0.5641(3) 0.28650(16) 1.04499(18) 0.0274(6) Uani 1 1 d . . .
C19 C 0.2098(3) 0.04503(18) 0.88563(19) 0.0319(6) Uani 1 1 d . . .
H19A H 0.2388 -0.0112 0.8734 0.038 Uiso 1 1 calc R . .
H19B H 0.1473 0.0361 0.9258 0.038 Uiso 1 1 calc R . .
C8 C 0.5029(3) 0.17117(16) 1.15237(19) 0.0294(6) Uani 1 1 d . . .
C14 C 0.3646(4) 0.08456(19) 1.2481(2) 0.0429(8) Uani 1 1 d . . .
H14A H 0.3437 0.1208 1.2955 0.064 Uiso 1 1 calc R . .
H14B H 0.4532 0.0565 1.2766 0.064 Uiso 1 1 calc R . .
H14C H 0.2905 0.0436 1.2268 0.064 Uiso 1 1 calc R . .
C4 C 0.7516(3) 0.40175(18) 1.0008(2) 0.0376(7) Uani 1 1 d . . .
H4 H 0.8144 0.4398 0.9865 0.045 Uiso 1 1 calc R . .
C7 C 0.4649(3) 0.22832(15) 1.07285(18) 0.0273(6) Uani 1 1 d . . .
C17 C 0.5023(3) 0.17759(17) 0.82567(19) 0.0331(6) Uani 1 1 d . . .
H17A H 0.4853 0.2355 0.8373 0.050 Uiso 1 1 calc R . .
H17B H 0.4167 0.1528 0.7851 0.050 Uiso 1 1 calc R . .
H17C H 0.5751 0.1740 0.7937 0.050 Uiso 1 1 calc R . .
C3 C 0.7631(3) 0.31628(18) 0.9837(2) 0.0332(6) Uani 1 1 d . . .
H3 H 0.8336 0.2974 0.9576 0.040 Uiso 1 1 calc R . .
C11 C 0.3151(3) 0.22692(16) 1.03295(19) 0.0281(6) Uani 1 1 d . . .
C5 C 0.6473(3) 0.42965(17) 1.0387(2) 0.0388(7) Uani 1 1 d . . .
H5 H 0.6390 0.4868 1.0499 0.047 Uiso 1 1 calc R . .
C2 C 0.6703(3) 0.25867(16) 1.00525(18) 0.0277(6) Uani 1 1 d . . .
C9 C 0.3746(3) 0.13628(16) 1.16192(19) 0.0315(6) Uani 1 1 d . . .
C16 C 0.6823(3) 0.16683(16) 0.98207(19) 0.0295(6) Uani 1 1 d . . .
H16A H 0.7555 0.1602 0.9499 0.035 Uiso 1 1 calc R . .
H16B H 0.7108 0.1351 1.0423 0.035 Uiso 1 1 calc R . .
C6 C 0.5546(3) 0.37305(17) 1.0604(2) 0.0335(6) Uani 1 1 d . . .
H6 H 0.4840 0.3929 1.0858 0.040 Uiso 1 1 calc R . .
C10 C 0.2604(3) 0.16890(17) 1.0880(2) 0.0326(6) Uani 1 1 d . . .
C21 C 0.0016(3) -0.0342(2) 0.7040(2) 0.0477(8) Uani 1 1 d . . .
H21A H 0.0751 -0.0648 0.6872 0.072 Uiso 1 1 calc R . .
H21B H -0.0731 -0.0214 0.6459 0.072 Uiso 1 1 calc R . .
H21C H -0.0355 -0.0677 0.7465 0.072 Uiso 1 1 calc R . .
C15 C 0.6482(3) 0.15800(19) 1.2203(2) 0.0378(7) Uani 1 1 d . . .
H15A H 0.7138 0.1948 1.2026 0.057 Uiso 1 1 calc R . .
H15B H 0.6764 0.1006 1.2163 0.057 Uiso 1 1 calc R . .
H15C H 0.6477 0.1701 1.2857 0.057 Uiso 1 1 calc R . .
C13 C 0.1052(3) 0.1507(2) 1.0734(3) 0.0449(8) Uani 1 1 d . . .
H13A H 0.0936 0.0925 1.0872 0.067 Uiso 1 1 calc R . .
H13B H 0.0526 0.1627 1.0072 0.067 Uiso 1 1 calc R . .
H13C H 0.0709 0.1853 1.1164 0.067 Uiso 1 1 calc R . .
C12 C 0.2296(3) 0.27946(19) 0.9484(2) 0.0390(7) Uani 1 1 d . . .
H12A H 0.2443 0.3380 0.9645 0.058 Uiso 1 1 calc R . .
H12B H 0.1308 0.2662 0.9354 0.058 Uiso 1 1 calc R . .
H12C H 0.2593 0.2675 0.8919 0.058 Uiso 1 1 calc R . .
C20 C 0.1493(4) 0.1205(3) 0.6766(3) 0.0829(16) Uani 1 1 d . . .
H20A H 0.1789 0.1762 0.6992 0.124 Uiso 1 1 calc R . .
H20B H 0.0774 0.1236 0.6151 0.124 Uiso 1 1 calc R . .
H20C H 0.2290 0.0894 0.6692 0.124 Uiso 1 1 calc R . .
C22 C -0.0752(4) 0.1286(3) 0.7839(3) 0.0755(14) Uani 1 1 d . . .
H22A H -0.1124 0.1012 0.8308 0.113 Uiso 1 1 calc R . .
H22B H -0.1481 0.1327 0.7229 0.113 Uiso 1 1 calc R . .
H22C H -0.0428 0.1839 0.8066 0.113 Uiso 1 1 calc R . .
H1 H 0.661(3) 0.0289(17) 0.9012(19) 0.030(7) Uiso 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
C18 N1 1.492(3) . ?
C18 Sc1 2.390(3) 3_657 ?
C18 Sc1 2.456(3) . ?
Sc1 N1 2.196(2) . ?
Sc1 C19 2.228(3) . ?
Sc1 C18 2.390(3) 3_657 ?
Sc1 C7 2.491(3) . ?
Sc1 C11 2.503(2) . ?
Sc1 C8 2.519(3) . ?
Sc1 C10 2.534(3) . ?
Sc1 C9 2.562(2) . ?
Sc1 Sc1 3.3215(9) 3_657 ?
Si1 C19 1.856(3) . ?
Si1 C22 1.866(4) . ?
Si1 C20 1.871(4) . ?
Si1 C21 1.875(3) . ?
N1 C16 1.474(3) . ?
N1 C17 1.477(3) . ?
C1 C6 1.401(4) . ?
C1 C2 1.402(4) . ?
C1 C7 1.483(4) . ?
C8 C7 1.422(4) . ?
C8 C9 1.424(4) . ?
C8 C15 1.495(4) . ?
C14 C9 1.513(4) . ?
C4 C5 1.370(4) . ?
C4 C3 1.391(4) . ?
C7 C11 1.420(4) . ?
C3 C2 1.392(4) . ?
C11 C10 1.420(4) . ?
C11 C12 1.512(4) . ?
C5 C6 1.382(4) . ?
C2 C16 1.510(4) . ?
C9 C10 1.403(4) . ?
C10 C13 1.510(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C18 Sc1 138.86(17) . 3_657 ?
N1 C18 Sc1 62.04(12) . . ?
Sc1 C18 Sc1 86.54(8) 3_657 . ?
N1 Sc1 C19 105.15(9) . . ?
N1 Sc1 C18 125.41(9) . 3_657 ?
C19 Sc1 C18 96.55(10) . 3_657 ?
N1 Sc1 C18 36.90(8) . . ?
C19 Sc1 C18 93.47(10) . . ?
C18 Sc1 C18 93.46(8) 3_657 . ?
N1 Sc1 C7 78.97(8) . . ?
C19 Sc1 C7 128.71(10) . . ?
C18 Sc1 C7 123.04(9) 3_657 . ?
C18 Sc1 C7 113.03(9) . . ?
N1 Sc1 C11 96.88(8) . . ?
C19 Sc1 C11 97.28(10) . . ?
C18 Sc1 C11 129.55(9) 3_657 . ?
C18 Sc1 C11 133.58(9) . . ?
C7 Sc1 C11 33.05(9) . . ?
N1 Sc1 C8 97.81(9) . . ?
C19 Sc1 C8 145.92(10) . . ?
C18 Sc1 C8 90.08(9) 3_657 . ?
C18 Sc1 C8 119.54(9) . . ?
C7 Sc1 C8 32.97(8) . . ?
C11 Sc1 C8 54.60(9) . . ?
N1 Sc1 C10 129.22(9) . . ?
C19 Sc1 C10 91.80(10) . . ?
C18 Sc1 C10 98.69(9) 3_657 . ?
C18 Sc1 C10 166.11(9) . . ?
C7 Sc1 C10 54.32(9) . . ?
C11 Sc1 C10 32.75(9) . . ?
C8 Sc1 C10 54.12(9) . . ?
N1 Sc1 C9 129.62(9) . . ?
C19 Sc1 C9 117.19(10) . . ?
C18 Sc1 C9 76.99(9) 3_657 . ?
C18 Sc1 C9 148.52(10) . . ?
C7 Sc1 C9 53.83(8) . . ?
C11 Sc1 C9 53.62(8) . . ?
C8 Sc1 C9 32.53(9) . . ?
C10 Sc1 C9 31.96(9) . . ?
N1 Sc1 Sc1 79.96(6) . 3_657 ?
C19 Sc1 Sc1 97.28(8) . 3_657 ?
C18 Sc1 Sc1 47.56(6) 3_657 3_657 ?
C18 Sc1 Sc1 45.90(6) . 3_657 ?
C7 Sc1 Sc1 132.96(7) . 3_657 ?
C11 Sc1 Sc1 165.41(7) . 3_657 ?
C8 Sc1 Sc1 111.44(6) . 3_657 ?
C10 Sc1 Sc1 145.74(7) . 3_657 ?
C9 Sc1 Sc1 117.94(7) . 3_657 ?
C19 Si1 C22 110.96(16) . . ?
C19 Si1 C20 113.96(15) . . ?
C22 Si1 C20 109.2(2) . . ?
C19 Si1 C21 111.36(14) . . ?
C22 Si1 C21 107.45(17) . . ?
C20 Si1 C21 103.52(19) . . ?
C16 N1 C17 110.9(2) . . ?
C16 N1 C18 109.9(2) . . ?
C17 N1 C18 112.3(2) . . ?
C16 N1 Sc1 113.81(15) . . ?
C17 N1 Sc1 124.63(16) . . ?
C18 N1 Sc1 81.06(13) . . ?
C6 C1 C2 117.8(2) . . ?
C6 C1 C7 119.4(2) . . ?
C2 C1 C7 122.8(2) . . ?
Si1 C19 Sc1 148.38(16) . . ?
C7 C8 C9 107.1(2) . . ?
C7 C8 C15 126.3(3) . . ?
C9 C8 C15 126.3(2) . . ?
C7 C8 Sc1 72.44(14) . . ?
C9 C8 Sc1 75.40(15) . . ?
C15 C8 Sc1 123.10(17) . . ?
C5 C4 C3 119.7(3) . . ?
C11 C7 C8 108.3(2) . . ?
C11 C7 C1 126.2(2) . . ?
C8 C7 C1 125.1(2) . . ?
C11 C7 Sc1 73.91(14) . . ?
C8 C7 Sc1 74.59(14) . . ?
C1 C7 Sc1 123.16(17) . . ?
C4 C3 C2 120.7(3) . . ?
C10 C11 C7 107.7(2) . . ?
C10 C11 C12 126.3(3) . . ?
C7 C11 C12 125.9(2) . . ?
C10 C11 Sc1 74.82(14) . . ?
C7 C11 Sc1 73.04(14) . . ?
C12 C11 Sc1 119.05(18) . . ?
C4 C5 C6 120.1(3) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 C16 119.3(2) . . ?
C1 C2 C16 120.7(2) . . ?
C10 C9 C8 108.8(2) . . ?
C10 C9 C14 126.2(3) . . ?
C8 C9 C14 124.2(3) . . ?
C10 C9 Sc1 72.89(15) . . ?
C8 C9 Sc1 72.08(14) . . ?
C14 C9 Sc1 128.90(18) . . ?
N1 C16 C2 112.5(2) . . ?
C5 C6 C1 121.7(3) . . ?
C9 C10 C11 108.1(2) . . ?
C9 C10 C13 126.3(3) . . ?
C11 C10 C13 125.5(3) . . ?
C9 C10 Sc1 75.15(15) . . ?
C11 C10 Sc1 72.43(14) . . ?
C13 C10 Sc1 121.62(19) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.43
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1955360'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-08-15
_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         'C36 H64 B4 N2 Nd2'
_chemical_formula_sum            'C36 H64 B4 N2 Nd2'
_chemical_formula_weight         856.61
_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'
B B 0.0013 0.0007 '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'
Nd Nd -0.1943 3.0179 '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                   8.732(6)
_cell_length_b                   22.278(14)
_cell_length_c                   24.533(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.094(11)
_cell_angle_gamma                90
_cell_volume                     4712(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5015
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26636
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_min         1.681
_diffrn_ambient_temperature      273.15
_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                8137
_reflns_number_total             9621
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_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    ?
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         9621
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B3-H3B
 1.1 with sigma of 0.02
 B3-H3D
 1.1 with sigma of 0.02
 B3-H3A
 1.1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C20(H20), C4(H4), C23(H23), C3(H3), C21(H21), C22(H22)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C13(H13A,
 H13B,H13C), C32(H32A,H32B,H32C), C31(H31A,H31B,H31C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Nd1 Nd 0.16699(2) 0.55647(2) 0.32969(2) 0.03851(6) Uani 1 1 d . . . . .
Nd2 Nd 0.20145(2) 0.45237(2) 0.17627(2) 0.03966(6) Uani 1 1 d . . . . .
C7 C 0.0837(3) 0.64165(12) 0.39748(12) 0.0423(7) Uani 1 1 d . . . . .
N1 N -0.0707(3) 0.51155(10) 0.36886(10) 0.0450(6) Uani 1 1 d . . . . .
C1 C -0.0325(3) 0.63548(13) 0.43571(12) 0.0461(7) Uani 1 1 d . . . . .
N2 N 0.4482(3) 0.38349(11) 0.20003(11) 0.0518(6) Uani 1 1 d . . . . .
C29 C 0.3014(3) 0.49197(13) 0.08262(12) 0.0460(7) Uani 1 1 d . . . . .
C19 C 0.4072(4) 0.38497(13) 0.06755(14) 0.0493(7) Uani 1 1 d . . . . .
C9 C 0.3161(3) 0.65698(12) 0.36832(12) 0.0441(7) Uani 1 1 d . . . . .
C8 C 0.2460(3) 0.63622(12) 0.41239(12) 0.0442(7) Uani 1 1 d . . . . .
C10 C 0.1965(3) 0.67667(12) 0.32574(12) 0.0436(7) Uani 1 1 d . . . . .
C27 C 0.0421(4) 0.46917(15) 0.07439(12) 0.0477(7) Uani 1 1 d . . . . .
C25 C 0.2834(3) 0.42852(13) 0.07703(12) 0.0447(7) Uani 1 1 d . . . . .
C11 C 0.0527(3) 0.66753(12) 0.34407(12) 0.0429(7) Uani 1 1 d . . . . .
C28 C 0.1523(4) 0.51675(14) 0.08117(12) 0.0489(7) Uani 1 1 d . . . . .
C18 C -0.0587(5) 0.44618(13) 0.36013(17) 0.0670(10) Uani 1 1 d . . . . .
H18A H -0.1452 0.4263 0.3721 0.100 Uiso 1 1 calc GR . . . .
H18B H 0.0361 0.4315 0.3810 0.100 Uiso 1 1 calc GR . . . .
H18C H -0.0592 0.4383 0.3216 0.100 Uiso 1 1 calc GR . . . .
C6 C -0.1017(3) 0.58183(14) 0.44890(12) 0.0464(7) Uani 1 1 d . . . . .
C26 C 0.1237(3) 0.41496(13) 0.07123(12) 0.0449(7) Uani 1 1 d . . . . .
C16 C -0.0599(4) 0.52116(13) 0.42958(12) 0.0492(7) Uani 1 1 d . . . . .
H16A H 0.0458 0.5125 0.4466 0.059 Uiso 1 1 calc R . . . .
H16B H -0.1263 0.4919 0.4435 0.059 Uiso 1 1 calc R . . . .
C34 C 0.5653(4) 0.39817(15) 0.16426(14) 0.0614(9) Uani 1 1 d . . . . .
H34A H 0.6664 0.3851 0.1826 0.074 Uiso 1 1 calc R . . . .
H34B H 0.5693 0.4414 0.1601 0.074 Uiso 1 1 calc R . . . .
B3 B 0.3675(4) 0.54693(16) 0.24032(16) 0.0432(8) Uani 1 1 d D . . . .
C17 C -0.2249(4) 0.53193(16) 0.34087(15) 0.0635(9) Uani 1 1 d . . . . .
H17A H -0.2371 0.5217 0.3024 0.095 Uiso 1 1 calc GR . . . .
H17B H -0.2329 0.5747 0.3447 0.095 Uiso 1 1 calc GR . . . .
H17C H -0.3046 0.5127 0.3574 0.095 Uiso 1 1 calc GR . . . .
C33 C 0.0533(4) 0.35322(14) 0.06043(14) 0.0607(9) Uani 1 1 d . . . . .
H33A H -0.0377 0.3500 0.0777 0.091 Uiso 1 1 calc GR . . . .
H33B H 0.1273 0.3233 0.0754 0.091 Uiso 1 1 calc GR . . . .
H33C H 0.0255 0.3472 0.0214 0.091 Uiso 1 1 calc GR . . . .
C2 C -0.0731(4) 0.68856(16) 0.46015(15) 0.0665(9) Uani 1 1 d . . . . .
H2 H -0.0275 0.7244 0.4518 0.080 Uiso 1 1 calc R . . . .
C14 C 0.4872(3) 0.66323(15) 0.36783(14) 0.0595(9) Uani 1 1 d . . . . .
H14A H 0.5231 0.7006 0.3848 0.089 Uiso 1 1 calc GR . . . .
H14B H 0.5068 0.6625 0.3304 0.089 Uiso 1 1 calc GR . . . .
H14C H 0.5412 0.6306 0.3880 0.089 Uiso 1 1 calc GR . . . .
C24 C 0.5343(4) 0.36996(14) 0.10744(14) 0.0537(8) Uani 1 1 d . . . . .
C15 C 0.2158(4) 0.70573(14) 0.27206(14) 0.0607(9) Uani 1 1 d . . . . .
H15A H 0.1435 0.6884 0.2427 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.3196 0.6993 0.2650 0.091 Uiso 1 1 calc GR . . . .
H15C H 0.1966 0.7480 0.2741 0.091 Uiso 1 1 calc GR . . . .
C5 C -0.2097(3) 0.58437(16) 0.48503(13) 0.0552(8) Uani 1 1 d . . . . .
H5 H -0.2583 0.5491 0.4933 0.066 Uiso 1 1 calc R . . . .
C12 C -0.1031(4) 0.68852(14) 0.31476(14) 0.0598(9) Uani 1 1 d . . . . .
H12A H -0.0956 0.7296 0.3038 0.090 Uiso 1 1 calc GR . . . .
H12B H -0.1784 0.6852 0.3392 0.090 Uiso 1 1 calc GR . . . .
H12C H -0.1343 0.6641 0.2827 0.090 Uiso 1 1 calc GR . . . .
C30 C 0.4486(4) 0.52716(16) 0.08166(15) 0.0657(10) Uani 1 1 d . . . . .
H30A H 0.4281 0.5598 0.0559 0.099 Uiso 1 1 calc GR . . . .
H30B H 0.5261 0.5013 0.0706 0.099 Uiso 1 1 calc GR . . . .
H30C H 0.4851 0.5428 0.1178 0.099 Uiso 1 1 calc GR . . . .
C20 C 0.3924(4) 0.35776(16) 0.01635(14) 0.0642(9) Uani 1 1 d . . . . .
H20 H 0.3091 0.3680 -0.0106 0.077 Uiso 1 1 calc R . . . .
C13 C 0.3295(4) 0.61750(15) 0.46861(13) 0.0604(9) Uani 1 1 d . . . . .
H13A H 0.4121 0.5904 0.4642 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.2579 0.5979 0.4887 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.3715 0.6524 0.4886 0.091 Uiso 1 1 calc GR . . . .
C32 C -0.1317(4) 0.47656(17) 0.06815(15) 0.0657(9) Uani 1 1 d . . . . .
H32A H -0.1695 0.4944 0.0330 0.099 Uiso 1 1 calc GR . . . .
H32B H -0.1569 0.5020 0.0971 0.099 Uiso 1 1 calc GR . . . .
H32C H -0.1792 0.4380 0.0704 0.099 Uiso 1 1 calc GR . . . .
C31 C 0.1163(4) 0.58298(15) 0.08158(16) 0.0682(10) Uani 1 1 d . . . . .
H31A H 0.1581 0.5996 0.1169 0.102 Uiso 1 1 calc GR . . . .
H31B H 0.0059 0.5887 0.0748 0.102 Uiso 1 1 calc GR . . . .
H31C H 0.1619 0.6028 0.0533 0.102 Uiso 1 1 calc GR . . . .
C4 C -0.2466(4) 0.63679(18) 0.50869(14) 0.0678(10) Uani 1 1 d . . . . .
H4 H -0.3177 0.6369 0.5332 0.081 Uiso 1 1 calc R . . . .
B2 B -0.0291(5) 0.5365(2) 0.22259(18) 0.0558(10) Uani 1 1 d . . . . .
C23 C 0.6407(4) 0.32689(15) 0.09458(17) 0.0691(10) Uani 1 1 d . . . . .
H23 H 0.7249 0.3163 0.1210 0.083 Uiso 1 1 calc R . . . .
C3 C -0.1780(4) 0.68927(18) 0.49607(16) 0.0756(11) Uani 1 1 d . . . . .
H3 H -0.2028 0.7252 0.5119 0.091 Uiso 1 1 calc R . . . .
C35 C 0.4146(4) 0.31725(15) 0.19805(17) 0.0724(11) Uani 1 1 d . . . . .
H35A H 0.3643 0.3065 0.1617 0.109 Uiso 1 1 calc GR . . . .
H35B H 0.3481 0.3076 0.2244 0.109 Uiso 1 1 calc GR . . . .
H35C H 0.5101 0.2954 0.2067 0.109 Uiso 1 1 calc GR . . . .
B1 B 0.3632(5) 0.4816(2) 0.3870(2) 0.0616(11) Uani 1 1 d . . . . .
C36 C 0.5159(4) 0.39752(19) 0.25736(14) 0.0787(12) Uani 1 1 d . . . . .
H36A H 0.6054 0.3728 0.2684 0.118 Uiso 1 1 calc GR . . . .
H36B H 0.4406 0.3900 0.2811 0.118 Uiso 1 1 calc GR . . . .
H36C H 0.5459 0.4390 0.2600 0.118 Uiso 1 1 calc GR . . . .
C21 C 0.4989(5) 0.31565(17) 0.00422(18) 0.0769(11) Uani 1 1 d . . . . .
H21 H 0.4869 0.2979 -0.0305 0.092 Uiso 1 1 calc R . . . .
C22 C 0.6221(5) 0.30031(16) 0.04373(19) 0.0773(11) Uani 1 1 d . . . . .
H22 H 0.6931 0.2717 0.0359 0.093 Uiso 1 1 calc R . . . .
B4 B 0.0316(6) 0.3692(2) 0.2133(2) 0.0676(12) Uani 1 1 d . . . . .
H4A H 0.120(4) 0.3892(15) 0.2463(14) 0.076(11) Uiso 1 1 d . . . . .
H1A H 0.290(4) 0.4598(14) 0.3499(15) 0.071(11) Uiso 1 1 d . . . . .
H2A H 0.008(3) 0.5342(13) 0.1851(13) 0.052(8) Uiso 1 1 d . . . . .
H2B H 0.024(4) 0.4994(14) 0.2526(13) 0.061(9) Uiso 1 1 d . . . . .
H2C H 0.002(4) 0.5775(17) 0.2460(15) 0.083(11) Uiso 1 1 d . . . . .
H4B H 0.098(4) 0.3497(14) 0.1873(14) 0.070(10) Uiso 1 1 d . . . . .
H1B H 0.409(3) 0.5213(14) 0.3713(12) 0.056(8) Uiso 1 1 d . . . . .
H1C H 0.445(5) 0.4593(15) 0.4142(16) 0.081(11) Uiso 1 1 d . . . . .
H4C H -0.037(4) 0.4054(15) 0.1903(13) 0.072(10) Uiso 1 1 d . . . . .
H3A H 0.317(5) 0.5513(14) 0.1975(9) 0.093(13) Uiso 1 1 d D . . . .
H1D H 0.268(5) 0.4986(17) 0.4091(15) 0.091(12) Uiso 1 1 d . . . . .
H2D H -0.154(5) 0.5277(17) 0.2177(16) 0.098(12) Uiso 1 1 d . . . . .
H4D H -0.047(4) 0.3354(16) 0.2247(14) 0.083(11) Uiso 1 1 d . . . . .
H3B H 0.337(4) 0.5851(12) 0.2614(13) 0.088(12) Uiso 1 1 d D . . . .
H3C H 0.336(4) 0.5091(14) 0.2586(13) 0.064(10) Uiso 1 1 d . . . . .
H3D H 0.492(2) 0.5439(18) 0.2450(18) 0.123(17) Uiso 1 1 d 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
Nd1 C7 2.698(3) . ?
Nd1 N1 2.620(3) . ?
Nd1 C9 2.687(3) . ?
Nd1 C8 2.703(3) . ?
Nd1 C10 2.693(3) . ?
Nd1 C11 2.712(3) . ?
Nd1 B3 3.022(4) . ?
Nd1 B2 2.935(4) . ?
Nd1 B1 2.633(4) . ?
Nd2 N2 2.634(3) . ?
Nd2 C29 2.730(3) . ?
Nd2 C27 2.688(3) . ?
Nd2 C25 2.697(3) . ?
Nd2 C28 2.714(3) . ?
Nd2 C26 2.691(3) . ?
Nd2 B3 2.879(4) . ?
Nd2 B2 3.095(4) . ?
Nd2 B4 2.623(5) . ?
C7 C1 1.493(4) . ?
C7 C8 1.412(4) . ?
C7 C11 1.418(4) . ?
N1 C18 1.478(4) . ?
N1 C16 1.493(4) . ?
N1 C17 1.483(4) . ?
C1 C6 1.400(4) . ?
C1 C2 1.397(4) . ?
N2 C34 1.486(4) . ?
N2 C35 1.504(4) . ?
N2 C36 1.471(4) . ?
C29 C25 1.427(4) . ?
C29 C28 1.409(4) . ?
C29 C30 1.508(4) . ?
C19 C25 1.498(4) . ?
C19 C24 1.399(5) . ?
C19 C20 1.382(4) . ?
C9 C8 1.402(4) . ?
C9 C10 1.425(4) . ?
C9 C14 1.503(4) . ?
C8 C13 1.513(4) . ?
C10 C11 1.414(4) . ?
C10 C15 1.501(4) . ?
C27 C28 1.424(4) . ?
C27 C26 1.411(4) . ?
C27 C32 1.509(4) . ?
C25 C26 1.412(4) . ?
C11 C12 1.509(4) . ?
C28 C31 1.509(4) . ?
C6 C16 1.497(4) . ?
C6 C5 1.394(4) . ?
C26 C33 1.513(4) . ?
C34 C24 1.514(5) . ?
C2 C3 1.368(5) . ?
C24 C23 1.406(4) . ?
C5 C4 1.365(5) . ?
C20 C21 1.386(5) . ?
C4 C3 1.371(5) . ?
C23 C22 1.367(5) . ?
C21 C22 1.373(5) . ?

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
C7 Nd1 C8 30.31(9) . . ?
C7 Nd1 C11 30.39(9) . . ?
C7 Nd1 B3 137.76(9) . . ?
C7 Nd1 B2 118.86(11) . . ?
N1 Nd1 C7 74.70(9) . . ?
N1 Nd1 C9 123.84(8) . . ?
N1 Nd1 C8 95.67(9) . . ?
N1 Nd1 C10 118.60(8) . . ?
N1 Nd1 C11 88.37(9) . . ?
N1 Nd1 B3 145.36(9) . . ?
N1 Nd1 B2 83.47(12) . . ?
N1 Nd1 B1 92.77(12) . . ?
C9 Nd1 C7 50.14(9) . . ?
C9 Nd1 C8 30.16(9) . . ?
C9 Nd1 C10 30.72(9) . . ?
C9 Nd1 C11 50.32(9) . . ?
C9 Nd1 B3 90.60(10) . . ?
C9 Nd1 B2 128.61(12) . . ?
C8 Nd1 C11 50.08(9) . . ?
C8 Nd1 B3 118.84(10) . . ?
C8 Nd1 B2 144.63(10) . . ?
C10 Nd1 C7 50.17(9) . . ?
C10 Nd1 C8 50.14(9) . . ?
C10 Nd1 C11 30.32(8) . . ?
C10 Nd1 B3 88.52(9) . . ?
C10 Nd1 B2 99.45(11) . . ?
C11 Nd1 B3 115.21(9) . . ?
C11 Nd1 B2 94.60(11) . . ?
B2 Nd1 B3 70.29(13) . . ?
B1 Nd1 C7 109.43(13) . . ?
B1 Nd1 C9 95.84(13) . . ?
B1 Nd1 C8 87.05(13) . . ?
B1 Nd1 C10 126.26(13) . . ?
B1 Nd1 C11 136.93(13) . . ?
B1 Nd1 B3 86.57(13) . . ?
B1 Nd1 B2 128.32(14) . . ?
N2 Nd2 C29 90.87(9) . . ?
N2 Nd2 C27 124.89(9) . . ?
N2 Nd2 C25 76.14(9) . . ?
N2 Nd2 C28 120.70(9) . . ?
N2 Nd2 C26 96.04(9) . . ?
N2 Nd2 B3 88.96(10) . . ?
N2 Nd2 B2 145.92(10) . . ?
C29 Nd2 B3 91.28(10) . . ?
C29 Nd2 B2 115.25(11) . . ?
C27 Nd2 C29 50.20(10) . . ?
C27 Nd2 C25 50.23(10) . . ?
C27 Nd2 C28 30.56(9) . . ?
C27 Nd2 C26 30.41(9) . . ?
C27 Nd2 B3 123.21(11) . . ?
C27 Nd2 B2 89.19(11) . . ?
C25 Nd2 C29 30.47(9) . . ?
C25 Nd2 C28 49.95(9) . . ?
C25 Nd2 B3 117.02(10) . . ?
C25 Nd2 B2 137.02(10) . . ?
C28 Nd2 C29 30.01(9) . . ?
C28 Nd2 B3 94.59(11) . . ?
C28 Nd2 B2 88.40(11) . . ?
C26 Nd2 C29 50.21(9) . . ?
C26 Nd2 C25 30.38(9) . . ?
C26 Nd2 C28 50.13(10) . . ?
C26 Nd2 B3 141.10(10) . . ?
C26 Nd2 B2 117.30(10) . . ?
B3 Nd2 B2 69.96(12) . . ?
B4 Nd2 N2 89.96(13) . . ?
B4 Nd2 C29 142.45(14) . . ?
B4 Nd2 C27 100.49(14) . . ?
B4 Nd2 C25 114.73(14) . . ?
B4 Nd2 C28 130.49(14) . . ?
B4 Nd2 C26 92.39(14) . . ?
B4 Nd2 B3 126.27(15) . . ?
B4 Nd2 B2 82.21(16) . . ?
C1 C7 Nd1 126.78(19) . . ?
C8 C7 Nd1 75.05(16) . . ?
C8 C7 C1 125.7(3) . . ?
C8 C7 C11 108.2(2) . . ?
C11 C7 Nd1 75.35(16) . . ?
C11 C7 C1 124.6(3) . . ?
C18 N1 Nd1 104.17(19) . . ?
C18 N1 C16 106.9(2) . . ?
C18 N1 C17 108.3(3) . . ?
C16 N1 Nd1 112.48(17) . . ?
C17 N1 Nd1 115.31(19) . . ?
C17 N1 C16 109.1(2) . . ?
C6 C1 C7 125.8(3) . . ?
C2 C1 C7 115.8(3) . . ?
C2 C1 C6 118.4(3) . . ?
C34 N2 Nd2 110.89(18) . . ?
C34 N2 C35 110.2(3) . . ?
C35 N2 Nd2 114.59(19) . . ?
C36 N2 Nd2 106.20(19) . . ?
C36 N2 C34 107.9(3) . . ?
C36 N2 C35 106.6(3) . . ?
C25 C29 Nd2 73.47(16) . . ?
C25 C29 C30 126.5(3) . . ?
C28 C29 Nd2 74.39(18) . . ?
C28 C29 C25 107.4(3) . . ?
C28 C29 C30 125.6(3) . . ?
C30 C29 Nd2 124.6(2) . . ?
C24 C19 C25 123.9(3) . . ?
C20 C19 C25 117.3(3) . . ?
C20 C19 C24 118.7(3) . . ?
C8 C9 Nd1 75.57(16) . . ?
C8 C9 C10 107.9(3) . . ?
C8 C9 C14 126.3(3) . . ?
C10 C9 Nd1 74.91(16) . . ?
C10 C9 C14 125.5(3) . . ?
C14 C9 Nd1 120.1(2) . . ?
C7 C8 Nd1 74.64(16) . . ?
C7 C8 C13 125.4(3) . . ?
C9 C8 Nd1 74.27(17) . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 C13 126.0(3) . . ?
C13 C8 Nd1 122.1(2) . . ?
C9 C10 Nd1 74.38(16) . . ?
C9 C10 C15 127.2(3) . . ?
C11 C10 Nd1 75.56(15) . . ?
C11 C10 C9 107.9(3) . . ?
C11 C10 C15 124.7(3) . . ?
C15 C10 Nd1 119.0(2) . . ?
C28 C27 Nd2 75.75(17) . . ?
C28 C27 C32 125.5(3) . . ?
C26 C27 Nd2 74.93(16) . . ?
C26 C27 C28 107.8(3) . . ?
C26 C27 C32 126.6(3) . . ?
C32 C27 Nd2 118.3(2) . . ?
C29 C25 Nd2 76.05(16) . . ?
C29 C25 C19 125.8(3) . . ?
C19 C25 Nd2 124.7(2) . . ?
C26 C25 Nd2 74.60(17) . . ?
C26 C25 C29 108.3(3) . . ?
C26 C25 C19 124.9(3) . . ?
C7 C11 Nd1 74.26(15) . . ?
C7 C11 C12 126.3(3) . . ?
C10 C11 Nd1 74.12(15) . . ?
C10 C11 C7 107.6(2) . . ?
C10 C11 C12 125.6(3) . . ?
C12 C11 Nd1 122.9(2) . . ?
C29 C28 Nd2 75.61(17) . . ?
C29 C28 C27 108.4(3) . . ?
C29 C28 C31 125.1(3) . . ?
C27 C28 Nd2 73.69(17) . . ?
C27 C28 C31 126.2(3) . . ?
C31 C28 Nd2 121.0(2) . . ?
C1 C6 C16 124.2(3) . . ?
C5 C6 C1 118.2(3) . . ?
C5 C6 C16 117.5(3) . . ?
C27 C26 Nd2 74.66(16) . . ?
C27 C26 C25 108.1(3) . . ?
C27 C26 C33 126.4(3) . . ?
C25 C26 Nd2 75.02(16) . . ?
C25 C26 C33 125.4(3) . . ?
C33 C26 Nd2 118.9(2) . . ?
N1 C16 C6 117.7(2) . . ?
N2 C34 C24 114.4(3) . . ?
Nd2 B3 Nd1 98.51(11) . . ?
C3 C2 C1 121.9(4) . . ?
C19 C24 C34 123.5(3) . . ?
C19 C24 C23 119.1(3) . . ?
C23 C24 C34 117.5(3) . . ?
C4 C5 C6 122.3(3) . . ?
C19 C20 C21 121.5(4) . . ?
C5 C4 C3 119.5(3) . . ?
Nd1 B2 Nd2 95.69(12) . . ?
C22 C23 C24 120.8(4) . . ?
C2 C3 C4 119.7(3) . . ?
C22 C21 C20 119.6(4) . . ?
C23 C22 C21 120.2(4) . . ?

_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_stt
_database_code_depnum_ccdc_archive 'CCDC 1955355'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H64 Cl5 Li N2 O2 Y2'
_chemical_formula_weight         1014.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   20.3069(12)
_cell_length_b                   10.5790(6)
_cell_length_c                   24.3769(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.2640(10)
_cell_angle_gamma                90.00
_cell_volume                     4880.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    7354
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2096
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_T_max  0.7396
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27203
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         26.39
_reflns_number_total             9957
_reflns_number_gt                7270
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0717P)²+1.7217P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9957
_refine_ls_number_parameters     517
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1290
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.380991(17) 0.72022(3) 0.094646(15) 0.02540(10) Uani 1 1 d . . .
Y2 Y 0.171341(18) 0.71357(3) 0.014896(15) 0.02609(11) Uani 1 1 d . . .
Cl1 Cl 0.28573(5) 0.79006(9) -0.01251(4) 0.0321(2) Uani 1 1 d . . .
Cl3 Cl 0.25852(5) 0.81874(9) 0.11570(4) 0.0323(2) Uani 1 1 d . . .
Cl2 Cl 0.28198(5) 0.53752(9) 0.06959(5) 0.0356(2) Uani 1 1 d . . .
Cl5 Cl 0.11857(5) 0.58597(9) 0.08098(4) 0.0391(2) Uani 1 1 d . . .
Cl4 Cl 0.40531(5) 0.66498(11) 0.20583(4) 0.0443(3) Uani 1 1 d . . .
N1 N 0.43102(16) 0.9411(3) 0.12734(14) 0.0348(7) Uani 1 1 d . . .
N2 N 0.12891(16) 0.5339(3) -0.06131(13) 0.0338(7) Uani 1 1 d . . .
C28 C 0.13399(19) 0.9556(3) -0.00508(17) 0.0335(9) Uani 1 1 d . . .
C7 C 0.50738(19) 0.7199(3) 0.08504(17) 0.0307(8) Uani 1 1 d . . .
C34 C 0.0494(2) 0.5307(4) -0.09009(19) 0.0412(10) Uani 1 1 d . . .
H34A H 0.0354 0.4468 -0.1061 0.049 Uiso 1 1 calc R . .
H34B H 0.0294 0.5443 -0.0599 0.049 Uiso 1 1 calc R . .
C16 C 0.5067(2) 0.9299(4) 0.16952(18) 0.0424(10) Uani 1 1 d . . .
H16A H 0.5177 1.0031 0.1952 0.051 Uiso 1 1 calc R . .
H16B H 0.5105 0.8558 0.1939 0.051 Uiso 1 1 calc R . .
C29 C 0.11830(19) 0.9051(4) -0.06200(16) 0.0324(9) Uani 1 1 d . . .
C9 C 0.4596(2) 0.5257(4) 0.0895(2) 0.0415(10) Uani 1 1 d . . .
O1 O 0.26487(17) 0.4429(3) 0.19995(15) 0.0589(9) Uani 1 1 d . . .
O2 O 0.2469(2) 0.7078(4) 0.23851(18) 0.0716(11) Uani 1 1 d . . .
C1 C 0.5594(2) 0.8248(4) 0.10084(17) 0.0334(9) Uani 1 1 d . . .
C11 C 0.4594(2) 0.6896(4) 0.02817(17) 0.0317(9) Uani 1 1 d . . .
C8 C 0.5086(2) 0.6174(4) 0.12366(18) 0.0359(9) Uani 1 1 d . . .
C27 C 0.0867(2) 0.9001(4) 0.02017(17) 0.0334(9) Uani 1 1 d . . .
C2 C 0.6104(2) 0.8282(4) 0.0754(2) 0.0458(11) Uani 1 1 d . . .
H2 H 0.6091 0.7670 0.0476 0.055 Uiso 1 1 calc R . .
C6 C 0.5612(2) 0.9199(4) 0.14111(17) 0.0372(9) Uani 1 1 d . . .
C26 C 0.04304(18) 0.8143(4) -0.02176(17) 0.0312(8) Uani 1 1 d . . .
C24 C 0.0173(2) 0.6255(4) -0.1384(2) 0.0438(10) Uani 1 1 d . . .
C12 C 0.4475(2) 0.7644(4) -0.02719(18) 0.0425(10) Uani 1 1 d . . .
H12A H 0.4714 0.7240 -0.0499 0.064 Uiso 1 1 calc R . .
H12B H 0.4657 0.8484 -0.0170 0.064 Uiso 1 1 calc R . .
H12C H 0.3978 0.7685 -0.0499 0.064 Uiso 1 1 calc R . .
C25 C 0.06270(18) 0.8160(4) -0.07207(17) 0.0322(9) Uani 1 1 d . . .
C32 C 0.0807(2) 0.9306(4) 0.07822(18) 0.0454(11) Uani 1 1 d . . .
H32A H 0.0370 0.9744 0.0717 0.068 Uiso 1 1 calc R . .
H32B H 0.1195 0.9833 0.1008 0.068 Uiso 1 1 calc R . .
H32C H 0.0815 0.8537 0.0994 0.068 Uiso 1 1 calc R . .
C31 C 0.1870(2) 1.0590(4) 0.0215(2) 0.0462(11) Uani 1 1 d . . .
H31A H 0.2318 1.0356 0.0196 0.069 Uiso 1 1 calc R . .
H31B H 0.1921 1.0712 0.0619 0.069 Uiso 1 1 calc R . .
H31C H 0.1709 1.1361 0.0001 0.069 Uiso 1 1 calc R . .
C18 C 0.4248(2) 1.0225(4) 0.0762(2) 0.0454(11) Uani 1 1 d . . .
H18A H 0.3758 1.0380 0.0538 0.068 Uiso 1 1 calc R . .
H18B H 0.4463 0.9809 0.0519 0.068 Uiso 1 1 calc R . .
H18C H 0.4484 1.1014 0.0900 0.068 Uiso 1 1 calc R . .
C33 C -0.0204(2) 0.7493(4) -0.0169(2) 0.0403(10) Uani 1 1 d . . .
H33A H -0.0052 0.6828 0.0118 0.060 Uiso 1 1 calc R . .
H33B H -0.0486 0.7143 -0.0544 0.060 Uiso 1 1 calc R . .
H33C H -0.0480 0.8094 -0.0049 0.060 Uiso 1 1 calc R . .
C30 C 0.1500(2) 0.9490(4) -0.10551(18) 0.0453(11) Uani 1 1 d . . .
H30A H 0.1299 1.0290 -0.1217 0.068 Uiso 1 1 calc R . .
H30B H 0.1404 0.8881 -0.1366 0.068 Uiso 1 1 calc R . .
H30C H 0.2002 0.9581 -0.0861 0.068 Uiso 1 1 calc R . .
C15 C 0.5599(2) 0.5988(5) 0.1854(2) 0.0560(13) Uani 1 1 d . . .
H15A H 0.5419 0.5361 0.2047 0.084 Uiso 1 1 calc R . .
H15B H 0.5662 0.6772 0.2065 0.084 Uiso 1 1 calc R . .
H15C H 0.6045 0.5712 0.1844 0.084 Uiso 1 1 calc R . .
C19 C 0.0238(2) 0.7566(4) -0.12962(18) 0.0392(10) Uani 1 1 d . . .
C10 C 0.4301(2) 0.5704(4) 0.03085(19) 0.0364(9) Uani 1 1 d . . .
C36 C 0.1617(2) 0.5488(4) -0.10551(19) 0.0456(11) Uani 1 1 d . . .
H36A H 0.2121 0.5424 -0.0868 0.068 Uiso 1 1 calc R . .
H36B H 0.1496 0.6301 -0.1240 0.068 Uiso 1 1 calc R . .
H36C H 0.1449 0.4837 -0.1347 0.068 Uiso 1 1 calc R . .
C14 C 0.4476(2) 0.3993(4) 0.1126(2) 0.0562(13) Uani 1 1 d . . .
H14A H 0.4880 0.3462 0.1188 0.084 Uiso 1 1 calc R . .
H14B H 0.4064 0.3603 0.0846 0.084 Uiso 1 1 calc R . .
H14C H 0.4406 0.4108 0.1492 0.084 Uiso 1 1 calc R . .
C20 C -0.0072(2) 0.8361(5) -0.17845(18) 0.0490(11) Uani 1 1 d . . .
H20 H -0.0030 0.9233 -0.1735 0.059 Uiso 1 1 calc R . .
C35 C 0.1491(2) 0.4079(4) -0.0335(2) 0.0488(11) Uani 1 1 d . . .
H35A H 0.1309 0.3432 -0.0627 0.073 Uiso 1 1 calc R . .
H35B H 0.1298 0.3974 -0.0032 0.073 Uiso 1 1 calc R . .
H35C H 0.1997 0.4017 -0.0165 0.073 Uiso 1 1 calc R . .
C21 C -0.0438(3) 0.7870(6) -0.2334(2) 0.0675(16) Uani 1 1 d . . .
H21 H -0.0644 0.8414 -0.2649 0.081 Uiso 1 1 calc R . .
C3 C 0.6629(2) 0.9184(4) 0.0896(2) 0.0516(12) Uani 1 1 d . . .
H3 H 0.6962 0.9177 0.0715 0.062 Uiso 1 1 calc R . .
C23 C -0.0199(2) 0.5799(5) -0.1950(2) 0.0581(13) Uani 1 1 d . . .
H23 H -0.0243 0.4930 -0.2009 0.070 Uiso 1 1 calc R . .
C17 C 0.3920(2) 1.0061(4) 0.1606(2) 0.0521(12) Uani 1 1 d . . .
H17A H 0.4142 1.0857 0.1751 0.078 Uiso 1 1 calc R . .
H17B H 0.3927 0.9542 0.1931 0.078 Uiso 1 1 calc R . .
H17C H 0.3440 1.0203 0.1350 0.078 Uiso 1 1 calc R . .
C13 C 0.3807(2) 0.5000(4) -0.0212(2) 0.0531(12) Uani 1 1 d . . .
H13A H 0.3476 0.5581 -0.0472 0.080 Uiso 1 1 calc R . .
H13B H 0.3557 0.4372 -0.0081 0.080 Uiso 1 1 calc R . .
H13C H 0.4073 0.4596 -0.0418 0.080 Uiso 1 1 calc R . .
C22 C -0.0501(3) 0.6592(6) -0.2421(2) 0.0704(16) Uani 1 1 d . . .
H22 H -0.0745 0.6264 -0.2794 0.085 Uiso 1 1 calc R . .
C42 C 0.2087(3) 0.3960(6) 0.2141(3) 0.0785(16) Uani 1 1 d U . .
H42A H 0.1653 0.4408 0.1927 0.094 Uiso 1 1 calc R . .
H42B H 0.2184 0.4034 0.2560 0.094 Uiso 1 1 calc R . .
C43 C 0.1751(4) 0.7276(7) 0.2342(3) 0.091(2) Uani 1 1 d . . .
H43A H 0.1637 0.6731 0.2614 0.110 Uiso 1 1 calc R . .
H43B H 0.1426 0.7099 0.1945 0.110 Uiso 1 1 calc R . .
C44 C 0.3072(3) 0.3406(6) 0.1949(3) 0.0893(19) Uani 1 1 d U . .
H44A H 0.3497 0.3346 0.2298 0.107 Uiso 1 1 calc R . .
H44B H 0.3208 0.3520 0.1609 0.107 Uiso 1 1 calc R . .
C45 C 0.2867(4) 0.8133(6) 0.2708(3) 0.0857(19) Uani 1 1 d . . .
H45A H 0.3033 0.8639 0.2453 0.103 Uiso 1 1 calc R . .
H45B H 0.3276 0.7828 0.3032 0.103 Uiso 1 1 calc R . .
C46 C 0.1707(5) 0.8645(8) 0.2494(3) 0.128(4) Uani 1 1 d . . .
H46A H 0.1350 0.8773 0.2667 0.154 Uiso 1 1 calc R . .
H46B H 0.1601 0.9181 0.2150 0.154 Uiso 1 1 calc R . .
C47 C 0.2643(5) 0.2263(8) 0.1881(4) 0.123(3) Uani 1 1 d U . .
H47A H 0.2536 0.1903 0.1492 0.147 Uiso 1 1 calc R . .
H47B H 0.2895 0.1636 0.2172 0.147 Uiso 1 1 calc R . .
C48 C 0.2437(5) 0.8902(9) 0.2935(4) 0.140(3) Uani 1 1 d . . .
H48A H 0.2560 0.9789 0.2941 0.168 Uiso 1 1 calc R . .
H48B H 0.2481 0.8640 0.3328 0.168 Uiso 1 1 calc R . .
Li1 Li 0.2709(6) 0.6165(8) 0.1760(4) 0.071(3) Uani 1 1 d . . .
C49 C 0.2039(6) 0.2610(8) 0.1958(5) 0.147(3) Uani 1 1 d U . .
H49A H 0.1967 0.2083 0.2257 0.177 Uiso 1 1 calc R . .
H49B H 0.1639 0.2495 0.1593 0.177 Uiso 1 1 calc R . .
C5 C 0.6145(2) 1.0101(4) 0.1552(2) 0.0494(11) Uani 1 1 d . . .
H5 H 0.6158 1.0731 0.1822 0.059 Uiso 1 1 calc R . .
C4 C 0.6656(2) 1.0088(4) 0.1303(2) 0.0511(12) Uani 1 1 d . . .
H4 H 0.7015 1.0689 0.1411 0.061 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
Y1 N1 2.557(3) . ?
Y1 C9 2.635(4) . ?
Y1 Cl4 2.6383(10) . ?
Y1 C10 2.655(4) . ?
Y1 C8 2.658(4) . ?
Y1 C7 2.660(4) . ?
Y1 C11 2.672(4) . ?
Y1 Cl2 2.6945(10) . ?
Y1 Cl1 2.7287(10) . ?
Y1 Cl3 2.9088(10) . ?
Y2 N2 2.578(3) . ?
Y2 Cl5 2.6111(10) . ?
Y2 C27 2.650(4) . ?
Y2 C26 2.652(3) . ?
Y2 C28 2.665(4) . ?
Y2 C25 2.673(4) . ?
Y2 Cl3 2.6935(10) . ?
Y2 C29 2.705(4) . ?
Y2 Cl1 2.7609(10) . ?
Y2 Cl2 2.8498(10) . ?
Cl3 Li1 2.556(8) . ?
Cl2 Li1 2.811(9) . ?
Cl5 Li1 3.137(11) . ?
Cl4 Li1 2.608(11) . ?
N1 C18 1.482(5) . ?
N1 C17 1.492(5) . ?
N1 C16 1.512(5) . ?
N2 C36 1.466(5) . ?
N2 C35 1.484(5) . ?
N2 C34 1.510(5) . ?
C28 C29 1.411(5) . ?
C28 C27 1.440(5) . ?
C28 C31 1.507(5) . ?
C7 C11 1.412(5) . ?
C7 C8 1.431(5) . ?
C7 C1 1.484(5) . ?
C34 C24 1.504(6) . ?
C16 C6 1.508(5) . ?
C29 C25 1.422(5) . ?
C29 C30 1.500(5) . ?
C9 C10 1.417(6) . ?
C9 C8 1.422(6) . ?
C9 C14 1.505(5) . ?
O1 C42 1.396(6) . ?
O1 C44 1.416(6) . ?
O1 Li1 1.945(9) . ?
O2 C45 1.434(7) . ?
O2 C43 1.437(7) . ?
O2 Li1 2.008(10) . ?
C1 C2 1.387(5) . ?
C1 C6 1.397(6) . ?
C11 C10 1.406(5) . ?
C11 C12 1.507(6) . ?
C8 C15 1.500(6) . ?
C27 C26 1.414(5) . ?
C27 C32 1.500(6) . ?
C2 C3 1.379(6) . ?
C6 C5 1.389(5) . ?
C26 C25 1.421(5) . ?
C26 C33 1.503(5) . ?
C24 C23 1.395(6) . ?
C24 C19 1.402(6) . ?
C25 C19 1.478(6) . ?
C19 C20 1.407(6) . ?
C10 C13 1.500(6) . ?
C20 C21 1.375(7) . ?
C21 C22 1.368(8) . ?
C3 C4 1.364(6) . ?
C23 C22 1.375(7) . ?
C42 C49 1.490(10) . ?
C43 C46 1.506(9) . ?
C44 C47 1.464(10) . ?
C45 C48 1.440(9) . ?
C46 C48 1.508(11) . ?
C47 C49 1.358(12) . ?
C5 C4 1.381(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Y1 C9 123.32(11) . . ?
N1 Y1 Cl4 88.68(8) . . ?
C9 Y1 Cl4 89.11(10) . . ?
N1 Y1 C10 122.46(11) . . ?
C9 Y1 C10 31.08(13) . . ?
Cl4 Y1 C10 119.96(10) . . ?
N1 Y1 C8 93.00(11) . . ?
C9 Y1 C8 31.16(12) . . ?
Cl4 Y1 C8 80.49(9) . . ?
C10 Y1 C8 51.30(13) . . ?
N1 Y1 C7 75.02(11) . . ?
C9 Y1 C7 51.29(12) . . ?
Cl4 Y1 C7 105.25(9) . . ?
C10 Y1 C7 50.83(11) . . ?
C8 Y1 C7 31.21(11) . . ?
N1 Y1 C11 92.46(11) . . ?
C9 Y1 C11 51.11(12) . . ?
Cl4 Y1 C11 131.72(9) . . ?
C10 Y1 C11 30.60(11) . . ?
C8 Y1 C11 51.25(12) . . ?
C7 Y1 C11 30.71(11) . . ?
N1 Y1 Cl2 154.89(7) . . ?
C9 Y1 Cl2 81.03(9) . . ?
Cl4 Y1 Cl2 85.43(3) . . ?
C10 Y1 Cl2 81.20(8) . . ?
C8 Y1 Cl2 109.99(9) . . ?
C7 Y1 Cl2 130.06(8) . . ?
C11 Y1 Cl2 109.60(8) . . ?
N1 Y1 Cl1 96.57(8) . . ?
C9 Y1 Cl1 113.43(11) . . ?
Cl4 Y1 Cl1 147.89(3) . . ?
C10 Y1 Cl1 83.53(10) . . ?
C8 Y1 Cl1 130.51(9) . . ?
C7 Y1 Cl1 106.72(9) . . ?
C11 Y1 Cl1 79.85(9) . . ?
Cl2 Y1 Cl1 76.44(3) . . ?
N1 Y1 Cl3 83.46(7) . . ?
C9 Y1 Cl3 149.27(9) . . ?
Cl4 Y1 Cl3 75.62(3) . . ?
C10 Y1 Cl3 147.57(9) . . ?
C8 Y1 Cl3 155.90(9) . . ?
C7 Y1 Cl3 158.41(8) . . ?
C11 Y1 Cl3 152.41(9) . . ?
Cl2 Y1 Cl3 71.43(3) . . ?
Cl1 Y1 Cl3 73.57(3) . . ?
N2 Y2 Cl5 87.63(7) . . ?
N2 Y2 C27 122.07(11) . . ?
Cl5 Y2 C27 86.38(9) . . ?
N2 Y2 C26 91.29(11) . . ?
Cl5 Y2 C26 80.95(8) . . ?
C27 Y2 C26 30.94(11) . . ?
N2 Y2 C28 125.33(11) . . ?
Cl5 Y2 C28 117.15(9) . . ?
C27 Y2 C28 31.43(12) . . ?
C26 Y2 C28 51.15(11) . . ?
N2 Y2 C25 76.31(11) . . ?
Cl5 Y2 C25 107.08(8) . . ?
C27 Y2 C25 51.20(12) . . ?
C26 Y2 C25 30.95(11) . . ?
C28 Y2 C25 50.74(12) . . ?
N2 Y2 Cl3 154.07(7) . . ?
Cl5 Y2 Cl3 86.08(3) . . ?
C27 Y2 Cl3 82.60(9) . . ?
C26 Y2 Cl3 112.45(9) . . ?
C28 Y2 Cl3 79.58(8) . . ?
C25 Y2 Cl3 129.53(9) . . ?
N2 Y2 C29 96.20(11) . . ?
Cl5 Y2 C29 131.72(8) . . ?
C27 Y2 C29 51.20(12) . . ?
C26 Y2 C29 50.94(11) . . ?
C28 Y2 C29 30.46(12) . . ?
C25 Y2 C29 30.67(11) . . ?
Cl3 Y2 C29 106.71(9) . . ?
N2 Y2 Cl1 97.61(7) . . ?
Cl5 Y2 Cl1 150.50(3) . . ?
C27 Y2 Cl1 114.24(9) . . ?
C26 Y2 Cl1 127.65(8) . . ?
C28 Y2 Cl1 83.27(9) . . ?
C25 Y2 Cl1 102.36(8) . . ?
Cl3 Y2 Cl1 76.55(3) . . ?
C29 Y2 Cl1 76.78(8) . . ?
N2 Y2 Cl2 81.72(7) . . ?
Cl5 Y2 Cl2 78.69(3) . . ?
C27 Y2 Cl2 151.52(9) . . ?
C26 Y2 Cl2 158.70(8) . . ?
C28 Y2 Cl2 146.86(8) . . ?
C25 Y2 Cl2 156.92(9) . . ?
Cl3 Y2 Cl2 72.38(3) . . ?
C29 Y2 Cl2 149.55(8) . . ?
Cl1 Y2 Cl2 73.44(3) . . ?
Y1 Cl1 Y2 93.19(3) . . ?
Li1 Cl3 Y2 94.2(2) . . ?
Li1 Cl3 Y1 83.7(2) . . ?
Y2 Cl3 Y1 90.69(3) . . ?
Y1 Cl2 Li1 83.1(2) . . ?
Y1 Cl2 Y2 91.96(3) . . ?
Li1 Cl2 Y2 85.6(2) . . ?
Y2 Cl5 Li1 83.51(15) . . ?
Li1 Cl4 Y1 88.29(19) . . ?
C18 N1 C17 106.8(3) . . ?
C18 N1 C16 111.9(3) . . ?
C17 N1 C16 106.0(3) . . ?
C18 N1 Y1 111.5(2) . . ?
C17 N1 Y1 111.2(2) . . ?
C16 N1 Y1 109.3(2) . . ?
C36 N2 C35 108.0(3) . . ?
C36 N2 C34 110.8(3) . . ?
C35 N2 C34 105.3(3) . . ?
C36 N2 Y2 109.1(2) . . ?
C35 N2 Y2 111.6(2) . . ?
C34 N2 Y2 111.9(2) . . ?
C29 C28 C27 108.6(3) . . ?
C29 C28 C31 124.7(4) . . ?
C27 C28 C31 126.5(4) . . ?
C29 C28 Y2 76.3(2) . . ?
C27 C28 Y2 73.7(2) . . ?
C31 C28 Y2 120.5(2) . . ?
C11 C7 C8 108.4(3) . . ?
C11 C7 C1 126.7(3) . . ?
C8 C7 C1 123.8(4) . . ?
C11 C7 Y1 75.1(2) . . ?
C8 C7 Y1 74.3(2) . . ?
C1 C7 Y1 126.5(2) . . ?
C24 C34 N2 115.8(3) . . ?
C6 C16 N1 115.3(3) . . ?
C28 C29 C25 107.6(3) . . ?
C28 C29 C30 125.2(4) . . ?
C25 C29 C30 126.9(4) . . ?
C28 C29 Y2 73.2(2) . . ?
C25 C29 Y2 73.4(2) . . ?
C30 C29 Y2 123.8(3) . . ?
C10 C9 C8 108.2(3) . . ?
C10 C9 C14 127.4(4) . . ?
C8 C9 C14 124.2(4) . . ?
C10 C9 Y1 75.2(2) . . ?
C8 C9 Y1 75.3(2) . . ?
C14 C9 Y1 119.5(3) . . ?
C42 O1 C44 109.1(4) . . ?
C42 O1 Li1 123.7(4) . . ?
C44 O1 Li1 126.1(4) . . ?
C45 O2 C43 106.3(4) . . ?
C45 O2 Li1 123.2(4) . . ?
C43 O2 Li1 122.2(5) . . ?
C2 C1 C6 117.6(4) . . ?
C2 C1 C7 118.7(4) . . ?
C6 C1 C7 123.8(3) . . ?
C10 C11 C7 108.1(3) . . ?
C10 C11 C12 125.4(4) . . ?
C7 C11 C12 126.1(3) . . ?
C10 C11 Y1 74.0(2) . . ?
C7 C11 Y1 74.2(2) . . ?
C12 C11 Y1 122.9(3) . . ?
C9 C8 C7 106.9(4) . . ?
C9 C8 C15 125.5(4) . . ?
C7 C8 C15 126.8(4) . . ?
C9 C8 Y1 73.5(2) . . ?
C7 C8 Y1 74.5(2) . . ?
C15 C8 Y1 125.2(3) . . ?
C26 C27 C28 107.1(3) . . ?
C26 C27 C32 125.1(4) . . ?
C28 C27 C32 127.7(4) . . ?
C26 C27 Y2 74.6(2) . . ?
C28 C27 Y2 74.9(2) . . ?
C32 C27 Y2 118.9(2) . . ?
C3 C2 C1 122.7(4) . . ?
C5 C6 C1 119.2(4) . . ?
C5 C6 C16 118.3(4) . . ?
C1 C6 C16 122.5(3) . . ?
C27 C26 C25 108.4(3) . . ?
C27 C26 C33 124.6(4) . . ?
C25 C26 C33 126.3(4) . . ?
C27 C26 Y2 74.5(2) . . ?
C25 C26 Y2 75.3(2) . . ?
C33 C26 Y2 123.8(3) . . ?
C23 C24 C19 118.7(4) . . ?
C23 C24 C34 118.0(4) . . ?
C19 C24 C34 123.3(4) . . ?
C26 C25 C29 108.3(3) . . ?
C26 C25 C19 126.4(3) . . ?
C29 C25 C19 124.3(4) . . ?
C26 C25 Y2 73.7(2) . . ?
C29 C25 Y2 75.9(2) . . ?
C19 C25 Y2 125.7(3) . . ?
C24 C19 C20 118.3(4) . . ?
C24 C19 C25 123.7(4) . . ?
C20 C19 C25 118.0(4) . . ?
C11 C10 C9 108.4(4) . . ?
C11 C10 C13 124.8(4) . . ?
C9 C10 C13 126.6(4) . . ?
C11 C10 Y1 75.4(2) . . ?
C9 C10 Y1 73.7(2) . . ?
C13 C10 Y1 121.0(3) . . ?
C21 C20 C19 121.0(5) . . ?
C22 C21 C20 120.8(5) . . ?
C4 C3 C2 119.4(4) . . ?
C22 C23 C24 122.1(5) . . ?
C21 C22 C23 119.0(5) . . ?
O1 C42 C49 103.7(6) . . ?
O2 C43 C46 105.8(6) . . ?
O1 C44 C47 106.6(5) . . ?
O2 C45 C48 110.6(7) . . ?
C43 C46 C48 102.5(6) . . ?
C49 C47 C44 107.0(7) . . ?
C45 C48 C46 101.6(7) . . ?
O1 Li1 O2 99.6(4) . . ?
O1 Li1 Cl3 163.6(6) . . ?
O2 Li1 Cl3 91.9(3) . . ?
O1 Li1 Cl4 106.0(4) . . ?
O2 Li1 Cl4 102.2(5) . . ?
Cl3 Li1 Cl4 82.6(3) . . ?
O1 Li1 Cl2 91.8(4) . . ?
O2 Li1 Cl2 165.0(5) . . ?
Cl3 Li1 Cl2 75.1(2) . . ?
Cl4 Li1 Cl2 83.7(2) . . ?
O1 Li1 Cl5 88.4(4) . . ?
O2 Li1 Cl5 99.4(4) . . ?
Cl3 Li1 Cl5 78.3(3) . . ?
Cl4 Li1 Cl5 151.4(3) . . ?
Cl2 Li1 Cl5 71.1(2) . . ?
C47 C49 C42 109.7(8) . . ?
C4 C5 C6 121.8(4) . . ?
C3 C4 C5 119.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_ss
_database_code_depnum_ccdc_archive 'CCDC 1955356'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H48 Cl4 Lu2 N2'
_chemical_formula_weight         1000.50

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pccn

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

_cell_length_a                   12.5958(8)
_cell_length_b                   24.8514(15)
_cell_length_c                   12.0503(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3772.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    5477
_cell_measurement_theta_min      4.96
_cell_measurement_theta_max      52.77

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    5.514
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3394
_exptl_absorpt_correction_T_max  0.4369
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      185(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20140
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         26.38
_reflns_number_total             3863
_reflns_number_gt                3483
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0263P)²+2.4785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3863
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0534
_refine_ls_wR_factor_gt          0.0514
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Lu1 Lu -0.052636(9) 0.564825(4) 0.094291(10) 0.02258(6) Uani 1 1 d . . .
Cl1 Cl 0.08119(6) 0.48449(3) 0.10202(6) 0.03104(16) Uani 1 1 d . . .
Cl2 Cl -0.25153(6) 0.56427(3) 0.10383(7) 0.0385(2) Uani 1 1 d . . .
N1 N -0.05185(17) 0.55409(10) 0.2954(2) 0.0280(5) Uani 1 1 d . . .
C8 C -0.0649(2) 0.66779(12) 0.0912(2) 0.0280(7) Uani 1 1 d . . .
C11 C 0.1037(2) 0.63272(12) 0.0936(2) 0.0280(6) Uani 1 1 d . . .
C10 C 0.0657(2) 0.62991(12) -0.0165(3) 0.0308(6) Uani 1 1 d . . .
C9 C -0.0390(2) 0.65189(12) -0.0180(3) 0.0321(7) Uani 1 1 d . . .
C7 C 0.0229(2) 0.65536(11) 0.1613(2) 0.0265(6) Uani 1 1 d . . .
C16 C -0.1036(2) 0.60291(12) 0.3453(3) 0.0344(7) Uani 1 1 d . . .
H16A H -0.1351 0.5929 0.4158 0.041 Uiso 1 1 calc R . .
H16B H -0.1607 0.6145 0.2968 0.041 Uiso 1 1 calc R . .
C1 C 0.0317(2) 0.67229(12) 0.2787(3) 0.0321(7) Uani 1 1 d . . .
C6 C -0.0297(2) 0.64956(13) 0.3640(3) 0.0350(7) Uani 1 1 d . . .
C17 C 0.0511(2) 0.54383(14) 0.3518(3) 0.0377(7) Uani 1 1 d . . .
H17A H 0.0405 0.5434 0.4307 0.057 Uiso 1 1 calc R . .
H17B H 0.1006 0.5717 0.3328 0.057 Uiso 1 1 calc R . .
H17C H 0.0788 0.5097 0.3283 0.057 Uiso 1 1 calc R . .
C15 C -0.1618(2) 0.69877(13) 0.1241(3) 0.0435(8) Uani 1 1 d . . .
H15A H -0.1588 0.7341 0.0921 0.065 Uiso 1 1 calc R . .
H15B H -0.1647 0.7016 0.2035 0.065 Uiso 1 1 calc R . .
H15C H -0.2240 0.6804 0.0977 0.065 Uiso 1 1 calc R . .
C13 C 0.1296(3) 0.61197(15) -0.1146(3) 0.0487(9) Uani 1 1 d . . .
H13A H 0.1863 0.6370 -0.1274 0.073 Uiso 1 1 calc R . .
H13B H 0.0848 0.6105 -0.1790 0.073 Uiso 1 1 calc R . .
H13C H 0.1587 0.5769 -0.1004 0.073 Uiso 1 1 calc R . .
C18 C -0.1219(3) 0.50731(13) 0.3212(3) 0.0400(8) Uani 1 1 d . . .
H18A H -0.0910 0.4751 0.2916 0.060 Uiso 1 1 calc R . .
H18B H -0.1905 0.5129 0.2886 0.060 Uiso 1 1 calc R . .
H18C H -0.1292 0.5039 0.4002 0.060 Uiso 1 1 calc R . .
C5 C -0.0211(3) 0.66965(14) 0.4719(3) 0.0458(8) Uani 1 1 d . . .
H5 H -0.0616 0.6544 0.5283 0.055 Uiso 1 1 calc R . .
C2 C 0.1018(3) 0.71432(13) 0.3056(3) 0.0426(8) Uani 1 1 d . . .
H2 H 0.1443 0.7293 0.2506 0.051 Uiso 1 1 calc R . .
C12 C 0.2149(2) 0.61739(14) 0.1294(3) 0.0415(8) Uani 1 1 d . . .
H12A H 0.2346 0.5840 0.0950 0.062 Uiso 1 1 calc R . .
H12B H 0.2169 0.6134 0.2086 0.062 Uiso 1 1 calc R . .
H12C H 0.2637 0.6450 0.1073 0.062 Uiso 1 1 calc R . .
C14 C -0.1066(3) 0.66136(15) -0.1202(3) 0.0476(9) Uani 1 1 d . . .
H14A H -0.1801 0.6626 -0.0993 0.071 Uiso 1 1 calc R . .
H14B H -0.0957 0.6326 -0.1721 0.071 Uiso 1 1 calc R . .
H14C H -0.0868 0.6949 -0.1540 0.071 Uiso 1 1 calc R . .
C4 C 0.0463(3) 0.71161(16) 0.4962(4) 0.0572(11) Uani 1 1 d . . .
H4 H 0.0501 0.7250 0.5682 0.069 Uiso 1 1 calc R . .
C3 C 0.1082(3) 0.73368(15) 0.4136(3) 0.0537(10) Uani 1 1 d . . .
H3 H 0.1546 0.7617 0.4302 0.064 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
Lu1 N1 2.438(3) . ?
Lu1 Cl2 2.5078(8) . ?
Lu1 C9 2.558(3) . ?
Lu1 C8 2.564(3) . ?
Lu1 C7 2.573(3) . ?
Lu1 C10 2.573(3) . ?
Lu1 C11 2.593(3) . ?
Lu1 Cl1 2.6145(7) . ?
Lu1 Cl1 2.6885(7) 5_565 ?
Cl1 Lu1 2.6885(7) 5_565 ?
N1 C17 1.487(4) . ?
N1 C18 1.492(4) . ?
N1 C16 1.503(4) . ?
C8 C9 1.412(4) . ?
C8 C7 1.426(4) . ?
C8 C15 1.496(4) . ?
C11 C10 1.412(4) . ?
C11 C7 1.420(4) . ?
C11 C12 1.514(4) . ?
C10 C9 1.427(4) . ?
C10 C13 1.498(4) . ?
C9 C14 1.516(4) . ?
C7 C1 1.480(4) . ?
C16 C6 1.504(4) . ?
C1 C6 1.405(5) . ?
C1 C2 1.406(4) . ?
C6 C5 1.397(5) . ?
C5 C4 1.376(5) . ?
C2 C3 1.390(5) . ?
C4 C3 1.378(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Lu1 Cl2 87.59(5) . . ?
N1 Lu1 C9 128.18(9) . . ?
Cl2 Lu1 C9 95.51(7) . . ?
N1 Lu1 C8 97.13(9) . . ?
Cl2 Lu1 C8 86.89(6) . . ?
C9 Lu1 C8 32.01(10) . . ?
N1 Lu1 C7 77.43(9) . . ?
Cl2 Lu1 C7 111.10(6) . . ?
C9 Lu1 C7 53.23(10) . . ?
C8 Lu1 C7 32.24(8) . . ?
N1 Lu1 C10 125.61(9) . . ?
Cl2 Lu1 C10 127.29(7) . . ?
C9 Lu1 C10 32.30(9) . . ?
C8 Lu1 C10 53.13(9) . . ?
C7 Lu1 C10 53.05(9) . . ?
N1 Lu1 C11 94.10(8) . . ?
Cl2 Lu1 C11 139.67(7) . . ?
C9 Lu1 C11 52.90(9) . . ?
C8 Lu1 C11 52.88(9) . . ?
C7 Lu1 C11 31.91(9) . . ?
C10 Lu1 C11 31.72(9) . . ?
N1 Lu1 Cl1 83.01(6) . . ?
Cl2 Lu1 Cl1 129.66(3) . . ?
C9 Lu1 Cl1 128.42(7) . . ?
C8 Lu1 Cl1 143.28(6) . . ?
C7 Lu1 Cl1 114.71(6) . . ?
C10 Lu1 Cl1 97.18(7) . . ?
C11 Lu1 Cl1 90.42(7) . . ?
N1 Lu1 Cl1 145.62(6) . 5_565 ?
Cl2 Lu1 Cl1 84.50(2) . 5_565 ?
C9 Lu1 Cl1 85.93(8) . 5_565 ?
C8 Lu1 Cl1 115.72(7) . 5_565 ?
C7 Lu1 Cl1 136.40(7) . 5_565 ?
C10 Lu1 Cl1 84.69(7) . 5_565 ?
C11 Lu1 Cl1 113.28(6) . 5_565 ?
Cl1 Lu1 Cl1 76.67(2) . 5_565 ?
Lu1 Cl1 Lu1 103.33(2) . 5_565 ?
C17 N1 C18 106.6(2) . . ?
C17 N1 C16 109.5(2) . . ?
C18 N1 C16 106.8(2) . . ?
C17 N1 Lu1 118.49(18) . . ?
C18 N1 Lu1 106.89(18) . . ?
C16 N1 Lu1 107.93(18) . . ?
C9 C8 C7 108.1(2) . . ?
C9 C8 C15 125.4(3) . . ?
C7 C8 C15 126.0(3) . . ?
C9 C8 Lu1 73.76(17) . . ?
C7 C8 Lu1 74.23(16) . . ?
C15 C8 Lu1 124.0(2) . . ?
C10 C11 C7 108.5(2) . . ?
C10 C11 C12 124.7(3) . . ?
C7 C11 C12 126.7(3) . . ?
C10 C11 Lu1 73.36(15) . . ?
C7 C11 Lu1 73.26(15) . . ?
C12 C11 Lu1 122.5(2) . . ?
C11 C10 C9 107.8(3) . . ?
C11 C10 C13 125.0(3) . . ?
C9 C10 C13 126.9(3) . . ?
C11 C10 Lu1 74.92(16) . . ?
C9 C10 Lu1 73.25(16) . . ?
C13 C10 Lu1 122.3(2) . . ?
C8 C9 C10 108.0(3) . . ?
C8 C9 C14 125.7(3) . . ?
C10 C9 C14 126.0(3) . . ?
C8 C9 Lu1 74.23(17) . . ?
C10 C9 Lu1 74.45(17) . . ?
C14 C9 Lu1 121.6(2) . . ?
C11 C7 C8 107.5(3) . . ?
C11 C7 C1 127.5(3) . . ?
C8 C7 C1 124.2(3) . . ?
C11 C7 Lu1 74.83(16) . . ?
C8 C7 Lu1 73.52(16) . . ?
C1 C7 Lu1 125.2(2) . . ?
N1 C16 C6 114.4(2) . . ?
C6 C1 C2 118.4(3) . . ?
C6 C1 C7 123.0(3) . . ?
C2 C1 C7 118.6(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C16 117.6(3) . . ?
C1 C6 C16 122.7(3) . . ?
C4 C5 C6 121.1(4) . . ?
C3 C2 C1 120.7(4) . . ?
C5 C4 C3 119.8(4) . . ?
C4 C3 C2 120.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_2_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1955359'
loop_
_audit_author_name
_audit_author_address
'Tingting Song'
;Jilin University
China
;
_audit_update_record             
;
2019-09-24 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-09-24
_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         'C36 H58 B4 N2 Sm2'
_chemical_formula_sum            'C36 H64 B4 N2 Sm2'
_chemical_formula_weight         868.83
_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'
B B 0.0013 0.0007 '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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6992(5)
_cell_length_b                   12.4170(7)
_cell_length_c                   21.8057(12)
_cell_angle_alpha                92.1500(10)
_cell_angle_beta                 94.7390(10)
_cell_angle_gamma                96.5830(10)
_cell_volume                     2329.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.646
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13240
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.966
_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                7998
_reflns_number_total             9200
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.013
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         9200
_refine_ls_number_restraints     945
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.064
_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)+(0.0597P)²+4.2148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C19, C25
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Sm1, B2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Sm2, B2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C26 \\sim C25 \\sim C27 \\sim C6 \\sim C1 \\sim C11 \\sim C29 \\sim C7 \\sim C5
\\sim C3 \\sim C28 \\sim C4 \\sim C33 \\sim C12 \\sim C19 \\sim C24 \\sim C30
\\sim C31 \\sim C22 \\sim C16 \\sim C23 \\sim C32 \\sim C8 \\sim C17 \\sim C20
\\sim C21 \\sim C18 \\sim C15 \\sim C36 \\sim C35 \\sim C34 \\sim C10 \\sim C9
\\sim C2 \\sim C14 \\sim C13: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C34(H34A,H34B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4), C22(H22), C23(H23), C20(H20), C21(H21), C2(H2)
4.c Idealised Me refined as rotating group:
 C33(H33C,H33A,H33B), C12(H12A,H12B,H12C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C15(H15A,
 H15B,H15C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C14(H14A,H14B,H14C),
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_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
Sm1 Sm 0.80866(3) 0.41919(2) 0.29986(2) 0.03258(9) Uani 1 1 d . U . . .
Sm2 Sm 0.82504(3) 0.10669(2) 0.19456(2) 0.03168(9) Uani 1 1 d . U . . .
N1 N 0.5878(5) 0.5136(4) 0.2429(2) 0.0395(9) Uani 1 1 d . . . . .
N2 N 1.0675(5) 0.1354(4) 0.1324(2) 0.0383(9) Uani 1 1 d . . . . .
C26 C 0.9235(6) -0.0758(4) 0.2387(2) 0.0357(9) Uani 1 1 d . U . . .
C25 C 0.9029(6) -0.0926(4) 0.1739(2) 0.0360(9) Uani 1 1 d . U . . .
C27 C 0.7761(6) -0.0696(4) 0.2605(2) 0.0366(10) Uani 1 1 d . U . . .
C6 C 0.4739(6) 0.6050(4) 0.3315(2) 0.0385(9) Uani 1 1 d . U . . .
C1 C 0.5915(6) 0.6157(4) 0.3799(2) 0.0360(9) Uani 1 1 d . U . . .
C11 C 0.8739(6) 0.5695(4) 0.3921(2) 0.0347(9) Uani 1 1 d . U . . .
C29 C 0.7426(6) -0.1003(4) 0.1551(2) 0.0381(9) Uani 1 1 d . U . . .
C7 C 0.7113(6) 0.5408(4) 0.3893(2) 0.0358(9) Uani 1 1 d . U . . .
C5 C 0.3682(6) 0.6830(4) 0.3275(3) 0.0417(10) Uani 1 1 d . U . . .
H5 H 0.2912 0.6770 0.2949 0.050 Uiso 1 1 calc R . . . .
C3 C 0.4896(6) 0.7770(5) 0.4187(3) 0.0425(11) Uani 1 1 d . U . . .
H3 H 0.4952 0.8333 0.4485 0.051 Uiso 1 1 calc R . . . .
C28 C 0.6620(6) -0.0847(4) 0.2095(2) 0.0378(10) Uani 1 1 d . U . . .
C4 C 0.3765(6) 0.7685(4) 0.3710(3) 0.0434(11) Uani 1 1 d . U . . .
H4 H 0.3059 0.8193 0.3677 0.052 Uiso 1 1 calc R . . . .
C33 C 1.0734(6) -0.0746(5) 0.2784(3) 0.0469(12) Uani 1 1 d . U . . .
H33C H 1.0898 -0.0102 0.3050 0.070 Uiso 1 1 calc GR . . . .
H33A H 1.1578 -0.0755 0.2527 0.070 Uiso 1 1 calc GR . . . .
H33B H 1.0685 -0.1374 0.3028 0.070 Uiso 1 1 calc GR . . . .
C12 C 0.9531(6) 0.6793(4) 0.3803(3) 0.0428(11) Uani 1 1 d . U . . .
H12A H 0.8910 0.7125 0.3497 0.064 Uiso 1 1 calc GR . . . .
H12B H 1.0530 0.6721 0.3660 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.9661 0.7237 0.4178 0.064 Uiso 1 1 calc GR . . . .
C19 C 1.0235(6) -0.1244(4) 0.1341(2) 0.0373(9) Uani 1 1 d . U . . .
C24 C 1.0969(6) -0.0562(4) 0.0921(2) 0.0403(10) Uani 1 1 d . U . . .
C30 C 0.6658(6) -0.1300(5) 0.0913(3) 0.0479(13) Uani 1 1 d . U . . .
H30A H 0.7373 -0.1093 0.0614 0.072 Uiso 1 1 calc GR . . . .
H30B H 0.5755 -0.0928 0.0846 0.072 Uiso 1 1 calc GR . . . .
H30C H 0.6356 -0.2070 0.0872 0.072 Uiso 1 1 calc GR . . . .
C31 C 0.4884(6) -0.0901(5) 0.2116(3) 0.0477(13) Uani 1 1 d . U . . .
H31A H 0.4421 -0.0713 0.1725 0.072 Uiso 1 1 calc GR . . . .
H31B H 0.4657 -0.0401 0.2433 0.072 Uiso 1 1 calc GR . . . .
H31C H 0.4469 -0.1624 0.2203 0.072 Uiso 1 1 calc GR . . . .
C22 C 1.2432(6) -0.2030(5) 0.0631(3) 0.0458(11) Uani 1 1 d . U . . .
H22 H 1.3138 -0.2295 0.0383 0.055 Uiso 1 1 calc R . . . .
C16 C 0.4552(6) 0.5144(5) 0.2821(3) 0.0435(11) Uani 1 1 d . U . . .
H16A H 0.4413 0.4456 0.3018 0.052 Uiso 1 1 calc R . . . .
H16B H 0.3614 0.5201 0.2557 0.052 Uiso 1 1 calc R . . . .
C23 C 1.2085(6) -0.0996(5) 0.0576(3) 0.0438(11) Uani 1 1 d . U . . .
H23 H 1.2597 -0.0558 0.0302 0.053 Uiso 1 1 calc R . . . .
C32 C 0.7439(7) -0.0556(5) 0.3269(3) 0.0495(13) Uani 1 1 d . U . . .
H32A H 0.7495 -0.1230 0.3466 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.6419 -0.0339 0.3291 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.8196 -0.0009 0.3474 0.074 Uiso 1 1 calc GR . . . .
C8 C 0.6816(6) 0.4310(4) 0.4092(2) 0.0380(9) Uani 1 1 d . U . . .
C17 C 0.6319(7) 0.6251(5) 0.2216(3) 0.0486(13) Uani 1 1 d . U . . .
H17A H 0.5420 0.6516 0.2017 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.7099 0.6227 0.1931 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.6721 0.6727 0.2564 0.073 Uiso 1 1 calc GR . . . .
C20 C 1.0657(6) -0.2283(5) 0.1411(3) 0.0467(11) Uani 1 1 d . U . . .
H20 H 1.0206 -0.2716 0.1702 0.056 Uiso 1 1 calc R . . . .
C21 C 1.1740(7) -0.2693(5) 0.1056(3) 0.0513(12) Uani 1 1 d . U . . .
H21 H 1.1994 -0.3394 0.1102 0.062 Uiso 1 1 calc R . . . .
C18 C 0.5316(8) 0.4425(5) 0.1869(3) 0.0556(15) Uani 1 1 d . U . . .
H18A H 0.4986 0.3705 0.1990 0.083 Uiso 1 1 calc GR . . . .
H18B H 0.6142 0.4400 0.1605 0.083 Uiso 1 1 calc GR . . . .
H18C H 0.4458 0.4711 0.1653 0.083 Uiso 1 1 calc GR . . . .
C15 C 0.5262(6) 0.3735(5) 0.4215(3) 0.0509(13) Uani 1 1 d . U . . .
H15A H 0.5041 0.3082 0.3958 0.076 Uiso 1 1 calc GR . . . .
H15B H 0.4471 0.4200 0.4126 0.076 Uiso 1 1 calc GR . . . .
H15C H 0.5281 0.3557 0.4640 0.076 Uiso 1 1 calc GR . . . .
C36 C 1.0638(7) 0.2422(5) 0.1083(3) 0.0556(15) Uani 1 1 d . U . . .
H36A H 1.0668 0.2950 0.1417 0.083 Uiso 1 1 calc GR . . . .
H36B H 0.9700 0.2433 0.0819 0.083 Uiso 1 1 calc GR . . . .
H36C H 1.1520 0.2590 0.0852 0.083 Uiso 1 1 calc GR . . . .
C35 C 1.2186(6) 0.1343(5) 0.1701(3) 0.0509(13) Uani 1 1 d . U . . .
H35A H 1.3025 0.1555 0.1455 0.076 Uiso 1 1 calc GR . . . .
H35B H 1.2268 0.0625 0.1839 0.076 Uiso 1 1 calc GR . . . .
H35C H 1.2235 0.1843 0.2051 0.076 Uiso 1 1 calc GR . . . .
C34 C 1.0597(6) 0.0545(5) 0.0794(2) 0.0430(11) Uani 1 1 d . U . . .
H34A H 0.9555 0.0482 0.0589 0.052 Uiso 1 1 calc R . . . .
H34B H 1.1299 0.0842 0.0503 0.052 Uiso 1 1 calc R . . . .
C10 C 0.9457(6) 0.4748(4) 0.4115(2) 0.0374(10) Uani 1 1 d . U . . .
C9 C 0.8267(6) 0.3940(4) 0.4221(2) 0.0385(10) Uani 1 1 d . U . . .
C2 C 0.5968(6) 0.7018(4) 0.4231(2) 0.0396(10) Uani 1 1 d . U . . .
H2 H 0.6739 0.7093 0.4557 0.048 Uiso 1 1 calc R . . . .
C14 C 0.8501(8) 0.2854(5) 0.4487(3) 0.0535(14) Uani 1 1 d . U . . .
H14A H 0.8270 0.2864 0.4910 0.080 Uiso 1 1 calc GR . . . .
H14B H 0.9561 0.2720 0.4463 0.080 Uiso 1 1 calc GR . . . .
H14C H 0.7823 0.2289 0.4257 0.080 Uiso 1 1 calc GR . . . .
C13 C 1.1170(6) 0.4702(5) 0.4234(3) 0.0457(12) Uani 1 1 d . U . . .
H13A H 1.1433 0.4659 0.4668 0.069 Uiso 1 1 calc GR . . . .
H13B H 1.1726 0.5343 0.4090 0.069 Uiso 1 1 calc GR . . . .
H13C H 1.1449 0.4073 0.4019 0.069 Uiso 1 1 calc GR . . . .
B2 B 0.6282(6) 0.2163(4) 0.2740(2) 0.0286(8) Uani 1 1 d . U . . .
B3 B 1.0180(8) 0.2405(6) 0.2903(3) 0.0489(16) Uani 1 1 d . . . . .
B4 B 0.6426(9) 0.1634(7) 0.1039(4) 0.0523(17) Uani 1 1 d . . . . .
B1 B 1.0066(8) 0.5165(6) 0.2319(3) 0.0474(15) Uani 1 1 d . . . . .
H1A H 0.939(5) 0.573(4) 0.255(2) 0.022(11) Uiso 1 1 d . . . . .
H1D H 0.910(7) 0.441(5) 0.199(3) 0.057(17) Uiso 1 1 d . . . . .
H1C H 1.102(6) 0.566(4) 0.199(2) 0.043(15) Uiso 1 1 d . . . . .
H3B H 0.977(6) 0.152(4) 0.290(2) 0.031(13) Uiso 1 1 d . . . . .
H4A H 0.726(7) 0.113(5) 0.084(3) 0.054(17) Uiso 1 1 d . . . . .
H4B H 0.553(8) 0.178(5) 0.068(3) 0.063(19) Uiso 1 1 d . . . . .
H3C H 1.167(7) 0.321(5) 0.293(3) 0.061(18) Uiso 1 1 d . . . . .
H3A H 0.986(6) 0.276(4) 0.248(3) 0.041(14) Uiso 1 1 d . . . . .
H4C H 0.705(8) 0.221(6) 0.119(3) 0.06(2) Uiso 1 1 d . . . . .
H1B H 1.075(7) 0.487(5) 0.276(3) 0.048(16) Uiso 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
Sm1 N1 2.615(4) . ?
Sm1 C11 2.672(5) . ?
Sm1 C7 2.674(5) . ?
Sm1 C8 2.715(5) . ?
Sm1 C10 2.652(5) . ?
Sm1 C9 2.689(5) . ?
Sm1 B2 2.823(5) . ?
Sm1 B3 3.039(7) . ?
Sm1 B1 2.589(6) . ?
Sm2 N2 2.598(4) . ?
Sm2 C26 2.696(5) . ?
Sm2 C25 2.671(5) . ?
Sm2 C27 2.677(5) . ?
Sm2 C29 2.678(5) . ?
Sm2 C28 2.670(5) . ?
Sm2 B2 2.938(5) . ?
Sm2 B3 2.909(7) . ?
Sm2 B4 2.601(7) . ?
N1 C16 1.493(7) . ?
N1 C17 1.495(7) . ?
N1 C18 1.494(7) . ?
N2 C36 1.447(7) . ?
N2 C35 1.493(7) . ?
N2 C34 1.495(7) . ?
C26 C25 1.414(7) . ?
C26 C27 1.413(7) . ?
C26 C33 1.503(7) . ?
C25 C29 1.412(7) . ?
C25 C19 1.493(7) . ?
C27 C28 1.421(7) . ?
C27 C32 1.504(7) . ?
C6 C1 1.399(7) . ?
C6 C5 1.409(7) . ?
C6 C16 1.513(8) . ?
C1 C7 1.482(7) . ?
C1 C2 1.393(7) . ?
C11 C7 1.415(7) . ?
C11 C12 1.496(7) . ?
C11 C10 1.454(7) . ?
C29 C28 1.444(7) . ?
C29 C30 1.506(8) . ?
C7 C8 1.448(7) . ?
C5 C4 1.390(8) . ?
C3 C4 1.364(8) . ?
C3 C2 1.394(7) . ?
C28 C31 1.509(7) . ?
C19 C24 1.412(7) . ?
C19 C20 1.391(7) . ?
C24 C23 1.418(7) . ?
C24 C34 1.480(7) . ?
C22 C23 1.359(8) . ?
C22 C21 1.390(8) . ?
C8 C15 1.504(7) . ?
C8 C9 1.402(7) . ?
C20 C21 1.396(7) . ?
C10 C9 1.396(7) . ?
C10 C13 1.500(7) . ?
C9 C14 1.517(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
N1 Sm1 C11 95.66(14) . . ?
N1 Sm1 C7 76.54(14) . . ?
N1 Sm1 C8 92.58(14) . . ?
N1 Sm1 C10 126.01(14) . . ?
N1 Sm1 C9 122.34(14) . . ?
N1 Sm1 B2 89.43(14) . . ?
N1 Sm1 B3 145.06(16) . . ?
C11 Sm1 C7 30.69(15) . . ?
C11 Sm1 C8 51.05(15) . . ?
C11 Sm1 C9 50.83(15) . . ?
C11 Sm1 B2 139.23(14) . . ?
C11 Sm1 B3 118.56(16) . . ?
C7 Sm1 C8 31.16(15) . . ?
C7 Sm1 C9 50.53(15) . . ?
C7 Sm1 B2 114.41(15) . . ?
C7 Sm1 B3 137.20(17) . . ?
C8 Sm1 B2 88.39(15) . . ?
C8 Sm1 B3 113.73(18) . . ?
C10 Sm1 C11 31.69(15) . . ?
C10 Sm1 C7 51.27(15) . . ?
C10 Sm1 C8 50.61(15) . . ?
C10 Sm1 C9 30.30(16) . . ?
C10 Sm1 B2 121.39(16) . . ?
C10 Sm1 B3 88.92(16) . . ?
C9 Sm1 C8 30.08(15) . . ?
C9 Sm1 B2 92.82(16) . . ?
C9 Sm1 B3 87.52(17) . . ?
B2 Sm1 B3 69.76(17) . . ?
B1 Sm1 N1 89.60(19) . . ?
B1 Sm1 C11 93.3(2) . . ?
B1 Sm1 C7 116.5(2) . . ?
B1 Sm1 C8 144.4(2) . . ?
B1 Sm1 C10 100.9(2) . . ?
B1 Sm1 C9 130.5(2) . . ?
B1 Sm1 B2 127.23(19) . . ?
B1 Sm1 B3 82.1(2) . . ?
N2 Sm2 C26 89.96(14) . . ?
N2 Sm2 C25 75.29(14) . . ?
N2 Sm2 C27 120.32(14) . . ?
N2 Sm2 C29 95.45(14) . . ?
N2 Sm2 C28 125.09(14) . . ?
N2 Sm2 B2 144.08(14) . . ?
N2 Sm2 B3 84.60(18) . . ?
N2 Sm2 B4 92.48(19) . . ?
C26 Sm2 B2 115.01(14) . . ?
C26 Sm2 B3 91.53(18) . . ?
C25 Sm2 C26 30.55(15) . . ?
C25 Sm2 C27 50.70(15) . . ?
C25 Sm2 C29 30.61(15) . . ?
C25 Sm2 B2 138.47(14) . . ?
C25 Sm2 B3 115.96(17) . . ?
C27 Sm2 C26 30.49(14) . . ?
C27 Sm2 C29 51.00(16) . . ?
C27 Sm2 B2 88.45(14) . . ?
C27 Sm2 B3 96.6(2) . . ?
C29 Sm2 C26 50.56(16) . . ?
C29 Sm2 B2 120.23(14) . . ?
C29 Sm2 B3 142.06(18) . . ?
C28 Sm2 C26 50.75(15) . . ?
C28 Sm2 C25 51.13(15) . . ?
C28 Sm2 C27 30.82(16) . . ?
C28 Sm2 C29 31.33(15) . . ?
C28 Sm2 B2 90.74(14) . . ?
C28 Sm2 B3 125.9(2) . . ?
B3 Sm2 B2 70.09(17) . . ?
B4 Sm2 C26 138.7(2) . . ?
B4 Sm2 C25 111.5(2) . . ?
B4 Sm2 C27 126.6(2) . . ?
B4 Sm2 C29 88.2(2) . . ?
B4 Sm2 C28 96.3(2) . . ?
B4 Sm2 B2 85.20(19) . . ?
B4 Sm2 B3 129.8(2) . . ?
C16 N1 Sm1 109.5(3) . . ?
C16 N1 C17 109.9(4) . . ?
C16 N1 C18 107.1(4) . . ?
C17 N1 Sm1 116.9(3) . . ?
C18 N1 Sm1 105.7(3) . . ?
C18 N1 C17 107.2(4) . . ?
C36 N2 Sm2 104.8(3) . . ?
C36 N2 C35 108.2(5) . . ?
C36 N2 C34 108.4(4) . . ?
C35 N2 Sm2 114.3(3) . . ?
C35 N2 C34 108.7(4) . . ?
C34 N2 Sm2 112.3(3) . . ?
C25 C26 Sm2 73.8(3) . . ?
C25 C26 C33 126.2(4) . . ?
C27 C26 Sm2 74.0(3) . . ?
C27 C26 C25 108.2(4) . . ?
C27 C26 C33 125.4(5) . . ?
C33 C26 Sm2 122.3(3) . . ?
C26 C25 Sm2 75.7(3) . . ?
C26 C25 C19 125.3(4) . . ?
C29 C25 Sm2 75.0(3) . . ?
C29 C25 C26 108.6(4) . . ?
C29 C25 C19 124.5(5) . . ?
C19 C25 Sm2 127.1(3) . . ?
C26 C27 Sm2 75.5(3) . . ?
C26 C27 C28 108.5(4) . . ?
C26 C27 C32 125.9(5) . . ?
C28 C27 Sm2 74.3(3) . . ?
C28 C27 C32 125.5(5) . . ?
C32 C27 Sm2 119.0(3) . . ?
C1 C6 C5 118.9(5) . . ?
C1 C6 C16 123.3(4) . . ?
C5 C6 C16 117.8(5) . . ?
C6 C1 C7 124.8(5) . . ?
C2 C1 C6 118.4(5) . . ?
C2 C1 C7 116.8(5) . . ?
C7 C11 Sm1 74.7(3) . . ?
C7 C11 C12 125.3(4) . . ?
C7 C11 C10 106.9(4) . . ?
C12 C11 Sm1 120.0(3) . . ?
C10 C11 Sm1 73.4(3) . . ?
C10 C11 C12 127.7(5) . . ?
C25 C29 Sm2 74.4(3) . . ?
C25 C29 C28 107.6(5) . . ?
C25 C29 C30 126.9(5) . . ?
C28 C29 Sm2 74.0(3) . . ?
C28 C29 C30 125.3(5) . . ?
C30 C29 Sm2 121.7(4) . . ?
C1 C7 Sm1 124.6(3) . . ?
C11 C7 Sm1 74.6(3) . . ?
C11 C7 C1 126.1(4) . . ?
C11 C7 C8 108.4(4) . . ?
C8 C7 Sm1 76.0(3) . . ?
C8 C7 C1 124.5(4) . . ?
C4 C5 C6 121.6(5) . . ?
C4 C3 C2 120.3(5) . . ?
C27 C28 Sm2 74.9(3) . . ?
C27 C28 C29 107.2(4) . . ?
C27 C28 C31 126.7(5) . . ?
C29 C28 Sm2 74.6(3) . . ?
C29 C28 C31 126.1(5) . . ?
C31 C28 Sm2 118.9(3) . . ?
C3 C4 C5 119.1(5) . . ?
C24 C19 C25 124.5(4) . . ?
C20 C19 C25 115.9(5) . . ?
C20 C19 C24 119.5(5) . . ?
C19 C24 C23 117.2(5) . . ?
C19 C24 C34 124.7(4) . . ?
C23 C24 C34 118.0(5) . . ?
C23 C22 C21 120.4(5) . . ?
N1 C16 C6 114.8(4) . . ?
C22 C23 C24 122.4(5) . . ?
C7 C8 Sm1 72.9(3) . . ?
C7 C8 C15 126.2(5) . . ?
C15 C8 Sm1 124.6(4) . . ?
C9 C8 Sm1 73.9(3) . . ?
C9 C8 C7 106.8(4) . . ?
C9 C8 C15 126.5(5) . . ?
C19 C20 C21 121.8(5) . . ?
C22 C21 C20 118.6(5) . . ?
C24 C34 N2 118.3(4) . . ?
C11 C10 Sm1 74.9(3) . . ?
C11 C10 C13 125.3(5) . . ?
C9 C10 Sm1 76.3(3) . . ?
C9 C10 C11 107.6(4) . . ?
C9 C10 C13 126.9(5) . . ?
C13 C10 Sm1 119.0(3) . . ?
C8 C9 Sm1 76.0(3) . . ?
C8 C9 C14 124.5(5) . . ?
C10 C9 Sm1 73.4(3) . . ?
C10 C9 C8 110.2(4) . . ?
C10 C9 C14 125.1(5) . . ?
C14 C9 Sm1 121.4(4) . . ?
C1 C2 C3 121.6(5) . . ?
Sm1 B2 Sm2 101.34(15) . . ?
Sm2 B3 Sm1 97.04(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
