# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sx3
_database_code_depnum_ccdc_archive 'CCDC 2059513'
loop_
_audit_author_name
_audit_author_address
'Joseph Ziller'
;University of California Irvine
United States of America
;
_audit_update_record             
;
2021-01-29 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 B2 N2 O2 Sm2'
_chemical_formula_weight         1303.85

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.853(2)
_cell_length_b                   21.946(3)
_cell_length_c                   17.947(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.1061(15)
_cell_angle_gamma                90
_cell_volume                     6514.7(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.57

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.164
_exptl_absorpt_coefficient_mu    1.828
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
39584 Corrected reflections written to file sx3s.hkl 
Estimated minimum and maximum transmission:  0.6593  0.7458 
The ratio (0.8840) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2000 
Lambda/2 correction factor = 0.00150 
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39023
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.542
_diffrn_reflns_theta_max         28.831
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8043
_reflns_number_gt                6387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
A yellow crystal of approximate dimensions 0.247 x 0.205 x 0.164 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II 
diffractometer.  The APEX2 program package was used to determine the 
unit-cell parameters and for data collection (30 sec/frame scan time for 
a sphere of diffraction data).  The raw frame data was processed using 
SAINT and SADABS to yield the reflection data file.  Subsequent 
calculations were carried out using the SHELXTL program.  The diffraction 
symmetry was 2/m and the systematic absences were consistent with the 
monoclinic space groups Cc and C2/c.  It was later determined that space 
group C2/c was correct.

The structure was solved by dual space methods and refined on F2 by 
full-matrix least-squares techniques.  The analytical scattering factors 
for neutral atoms were used throughout the analysis.  Hydrogen atoms were 
included using a riding model. There were two different independent 
molecules present and one molecule of n-hexane solvent.  Both molecules and 
the solvent were located on two-fold rotation axes.

Least-squares analysis yielded wR2 = 0.0645 and Goof = 1.021 for 356 variables 
refined against 8043 data (0.74 Å), R1 = 0.0268 for those 6387 data 
with I > 2.0sigma(I).  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+6.4041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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         8043
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0588
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.5000 0.23048(2) 0.2500 0.01615(5) Uani 1 2 d S T P . .
N1 N 0.51424(11) 0.33398(8) 0.28766(11) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.40048(14) 0.17152(11) 0.30584(14) 0.0222(5) Uani 1 1 d . . . . .
C2 C 0.37044(15) 0.23188(10) 0.29070(16) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.33803(14) 0.24078(12) 0.20648(16) 0.0259(6) Uani 1 1 d . . . . .
C4 C 0.34898(14) 0.18642(12) 0.16993(15) 0.0269(6) Uani 1 1 d . . . . .
C5 C 0.38592(14) 0.14317(11) 0.23079(15) 0.0243(5) Uani 1 1 d . . . . .
C6 C 0.43847(18) 0.14209(15) 0.38703(17) 0.0446(8) Uani 1 1 d . . . . .
H6A H 0.4707 0.1069 0.3832 0.067 Uiso 1 1 calc R U . . .
H6B H 0.3960 0.1285 0.4054 0.067 Uiso 1 1 calc R U . . .
H6C H 0.4735 0.1716 0.4254 0.067 Uiso 1 1 calc R U . . .
C7 C 0.37012(19) 0.27745(13) 0.3530(2) 0.0436(8) Uani 1 1 d . . . . .
H7A H 0.4141 0.2681 0.4043 0.065 Uiso 1 1 calc R U . . .
H7B H 0.3183 0.2754 0.3600 0.065 Uiso 1 1 calc R U . . .
H7C H 0.3777 0.3185 0.3355 0.065 Uiso 1 1 calc R U . . .
C8 C 0.29332(16) 0.29683(14) 0.1641(2) 0.0494(9) Uani 1 1 d . . . . .
H8A H 0.3119 0.3322 0.1996 0.074 Uiso 1 1 calc R U . . .
H8B H 0.2352 0.2911 0.1501 0.074 Uiso 1 1 calc R U . . .
H8C H 0.3039 0.3036 0.1149 0.074 Uiso 1 1 calc R U . . .
C9 C 0.31974(18) 0.17511(18) 0.08051(17) 0.0552(10) Uani 1 1 d . . . . .
H9A H 0.3198 0.2135 0.0527 0.083 Uiso 1 1 calc R U . . .
H9B H 0.2647 0.1586 0.0614 0.083 Uiso 1 1 calc R U . . .
H9C H 0.3557 0.1459 0.0694 0.083 Uiso 1 1 calc R U . . .
C10 C 0.39623(18) 0.07647(13) 0.2171(2) 0.0498(9) Uani 1 1 d . . . . .
H10A H 0.4182 0.0719 0.1749 0.075 Uiso 1 1 calc R U . . .
H10B H 0.3437 0.0560 0.2005 0.075 Uiso 1 1 calc R U . . .
H10C H 0.4335 0.0581 0.2670 0.075 Uiso 1 1 calc R U . . .
C11 C 0.56744(15) 0.38594(11) 0.42894(14) 0.0246(5) Uani 1 1 d . . . . .
H11A H 0.5291 0.3611 0.4432 0.037 Uiso 1 1 calc R U . . .
H11B H 0.5759 0.4249 0.4576 0.037 Uiso 1 1 calc R U . . .
H11C H 0.6191 0.3643 0.4442 0.037 Uiso 1 1 calc R U . . .
C12 C 0.58827(14) 0.43183(10) 0.29233(14) 0.0202(5) Uani 1 1 d . . . . .
C13 C 0.66358(15) 0.45915(11) 0.33279(16) 0.0266(5) Uani 1 1 d . . . . .
H13 H 0.6864 0.4585 0.3899 0.032 Uiso 1 1 calc R U . . .
C14 C 0.70554(16) 0.48716(11) 0.29101(18) 0.0318(6) Uani 1 1 d . . . . .
H14 H 0.7563 0.5058 0.3195 0.038 Uiso 1 1 calc R U . . .
C15 C 0.67337(16) 0.48785(11) 0.20798(18) 0.0308(6) Uani 1 1 d . . . . .
H15 H 0.7018 0.5072 0.1792 0.037 Uiso 1 1 calc R U . . .
C16 C 0.59920(15) 0.46011(11) 0.16648(16) 0.0237(5) Uani 1 1 d . . . . .
H16 H 0.5778 0.4602 0.1093 0.028 Uiso 1 1 calc R U . . .
C17 C 0.55576(13) 0.43216(10) 0.20733(14) 0.0198(5) Uani 1 1 d . . . . .
B1 B 0.53139(16) 0.39825(12) 0.33285(16) 0.0196(5) Uani 1 1 d . . . . .
Sm2 Sm 0.5000 0.72291(2) 0.2500 0.01597(5) Uani 1 2 d S T P . .
O1 O 0.45959(10) 0.64729(7) 0.14454(10) 0.0224(4) Uani 1 1 d . . . . .
C18 C 0.66264(14) 0.72114(10) 0.29383(15) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.63133(14) 0.71741(11) 0.20875(15) 0.0216(5) Uani 1 1 d . . . . .
C20 C 0.59352(15) 0.77409(11) 0.17779(15) 0.0235(5) Uani 1 1 d . . . . .
C21 C 0.60233(14) 0.81270(11) 0.24376(15) 0.0241(5) Uani 1 1 d . . . . .
C22 C 0.64475(14) 0.78007(10) 0.31570(15) 0.0220(5) Uani 1 1 d . . . . .
C23 C 0.71422(14) 0.67253(11) 0.34795(15) 0.0260(5) Uani 1 1 d . . . . .
H23A H 0.7267 0.6838 0.4042 0.039 Uiso 1 1 calc R U . . .
H23B H 0.7646 0.6684 0.3386 0.039 Uiso 1 1 calc R U . . .
H23C H 0.6850 0.6337 0.3364 0.039 Uiso 1 1 calc R U . . .
C24 C 0.64512(15) 0.66459(12) 0.16232(16) 0.0304(6) Uani 1 1 d . . . . .
H24A H 0.6306 0.6266 0.1822 0.046 Uiso 1 1 calc R U . . .
H24B H 0.7022 0.6632 0.1693 0.046 Uiso 1 1 calc R U . . .
H24C H 0.6116 0.6695 0.1051 0.046 Uiso 1 1 calc R U . . .
C25 C 0.55987(16) 0.79376(13) 0.09089(16) 0.0344(6) Uani 1 1 d . . . . .
H25A H 0.5648 0.7602 0.0570 0.052 Uiso 1 1 calc R U . . .
H25B H 0.5902 0.8291 0.0840 0.052 Uiso 1 1 calc R U . . .
H25C H 0.5028 0.8047 0.0752 0.052 Uiso 1 1 calc R U . . .
C26 C 0.58891(17) 0.88047(12) 0.23836(19) 0.0385(7) Uani 1 1 d . . . . .
H26A H 0.5428 0.8902 0.1889 0.058 Uiso 1 1 calc R U . . .
H26B H 0.6374 0.9009 0.2376 0.058 Uiso 1 1 calc R U . . .
H26C H 0.5777 0.8945 0.2850 0.058 Uiso 1 1 calc R U . . .
C27 C 0.67462(16) 0.80762(12) 0.39852(15) 0.0303(6) Uani 1 1 d . . . . .
H27A H 0.6288 0.8243 0.4093 0.046 Uiso 1 1 calc R U . . .
H27B H 0.7131 0.8403 0.4018 0.046 Uiso 1 1 calc R U . . .
H27C H 0.7014 0.7762 0.4384 0.046 Uiso 1 1 calc R U . . .
C28 C 0.46242(16) 0.58040(11) 0.14809(15) 0.0267(5) Uani 1 1 d . . . . .
H28A H 0.4253 0.5645 0.1728 0.032 Uiso 1 1 calc R U . . .
H28B H 0.5179 0.5660 0.1798 0.032 Uiso 1 1 calc R U . . .
C29 C 0.43606(17) 0.55996(11) 0.06164(15) 0.0299(6) Uani 1 1 d . . . . .
H29A H 0.4069 0.5206 0.0531 0.036 Uiso 1 1 calc R U . . .
H29B H 0.4830 0.5557 0.0454 0.036 Uiso 1 1 calc R U . . .
C30 C 0.38041(15) 0.61097(11) 0.01523(15) 0.0272(5) Uani 1 1 d . . . . .
H30A H 0.3750 0.6117 -0.0417 0.033 Uiso 1 1 calc R U . . .
H30B H 0.3261 0.6075 0.0177 0.033 Uiso 1 1 calc R U . . .
C31 C 0.42518(16) 0.66618(11) 0.06040(14) 0.0269(5) Uani 1 1 d . . . . .
H31A H 0.4684 0.6783 0.0414 0.032 Uiso 1 1 calc R U . . .
H31B H 0.3878 0.7010 0.0532 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3336(2) 0.02272(14) 0.5252(2) 0.0502(9) Uani 1 1 d . . . . .
H32A H 0.3042 0.0414 0.4727 0.075 Uiso 1 1 calc R U . . .
H32B H 0.3183 0.0429 0.5662 0.075 Uiso 1 1 calc R U . . .
H32C H 0.3198 -0.0207 0.5230 0.075 Uiso 1 1 calc R U . . .
C33 C 0.4246(2) 0.02973(12) 0.54672(18) 0.0437(8) Uani 1 1 d . . . . .
H33A H 0.4374 0.0735 0.5455 0.052 Uiso 1 1 calc R U . . .
H33B H 0.4536 0.0149 0.6023 0.052 Uiso 1 1 calc R U . . .
C34 C 0.45489(18) -0.00451(13) 0.49069(18) 0.0415(8) Uani 1 1 d . . . . .
H34A H 0.4240 0.0090 0.4349 0.050 Uiso 1 1 calc R U . . .
H34B H 0.4443 -0.0485 0.4939 0.050 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Cnt1 2.416 . ?
Sm1 N1 2.3560(19) . ?
Sm1 N1 2.3560(19) 2_655 ?
Sm1 C2 2.675(2) . ?
Sm1 C2 2.675(2) 2_655 ?
Sm1 C1 2.679(2) . ?
Sm1 C1 2.679(2) 2_655 ?
Sm1 C3 2.706(2) 2_655 ?
Sm1 C3 2.706(2) . ?
Sm1 C4 2.712(2) . ?
Sm1 C4 2.712(2) 2_655 ?
Sm1 C5 2.722(2) 2_655 ?
Sm1 C5 2.722(2) . ?
N1 N1 1.252(4) 2_655 ?
N1 B1 1.598(3) . ?
C1 C5 1.416(3) . ?
C1 C2 1.416(3) . ?
C1 C6 1.502(3) . ?
C2 C3 1.414(4) . ?
C2 C7 1.502(3) . ?
C3 C4 1.410(4) . ?
C3 C8 1.507(4) . ?
C4 C5 1.409(4) . ?
C4 C9 1.510(4) . ?
C5 C10 1.507(4) . ?
C11 B1 1.620(3) . ?
C12 C13 1.400(3) . ?
C12 C17 1.413(3) . ?
C12 B1 1.631(3) . ?
C13 C14 1.387(4) . ?
C14 C15 1.381(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.394(3) . ?
C17 B1 1.628(3) 2_655 ?
B1 C17 1.628(3) 2_655 ?
Sm2 Cnt2 2.429 . ?
Sm2 O1 2.4145(16) . ?
Sm2 O1 2.4145(16) 2_655 ?
Sm2 C18 2.708(2) . ?
Sm2 C18 2.708(2) 2_655 ?
Sm2 C22 2.711(2) 2_655 ?
Sm2 C22 2.711(2) . ?
Sm2 C20 2.712(2) . ?
Sm2 C20 2.712(2) 2_655 ?
Sm2 C19 2.714(2) 2_655 ?
Sm2 C19 2.714(2) . ?
Sm2 C21 2.718(2) 2_655 ?
Sm2 C21 2.718(2) . ?
O1 C31 1.460(3) . ?
O1 C28 1.469(3) . ?
C18 C19 1.417(3) . ?
C18 C22 1.422(3) . ?
C18 C23 1.502(3) . ?
C19 C20 1.425(3) . ?
C19 C24 1.501(3) . ?
C20 C21 1.416(3) . ?
C20 C25 1.508(3) . ?
C21 C22 1.420(3) . ?
C21 C26 1.504(3) . ?
C22 C27 1.504(3) . ?
C28 C29 1.510(3) . ?
C29 C30 1.520(3) . ?
C30 C31 1.509(3) . ?
C32 C33 1.530(5) . ?
C33 C34 1.509(4) . ?
C34 C34 1.530(6) 5_656 ?

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
Cnt1 Sm1 Cnt1' 142.1 . . ?
Cnt1 Sm1 N1 107.2 . . ?
Cnt1 Sm1 N1' 109.3 . . ?
N1 Sm1 N1 30.83(9) . 2_655 ?
N1 Sm1 C2 85.51(7) . . ?
N1 Sm1 C2 93.22(7) 2_655 . ?
N1 Sm1 C2 93.22(7) . 2_655 ?
N1 Sm1 C2 85.51(7) 2_655 2_655 ?
C2 Sm1 C2 178.69(10) . 2_655 ?
N1 Sm1 C1 111.93(7) . . ?
N1 Sm1 C1 123.91(7) 2_655 . ?
C2 Sm1 C1 30.68(7) . . ?
C2 Sm1 C1 150.59(7) 2_655 . ?
N1 Sm1 C1 123.91(7) . 2_655 ?
N1 Sm1 C1 111.93(7) 2_655 2_655 ?
C2 Sm1 C1 150.59(7) . 2_655 ?
C2 Sm1 C1 30.68(7) 2_655 2_655 ?
C1 Sm1 C1 122.23(10) . 2_655 ?
N1 Sm1 C3 81.29(7) . 2_655 ?
N1 Sm1 C3 89.46(7) 2_655 2_655 ?
C2 Sm1 C3 149.32(8) . 2_655 ?
C2 Sm1 C3 30.46(8) 2_655 2_655 ?
C1 Sm1 C3 136.01(8) . 2_655 ?
C1 Sm1 C3 50.29(7) 2_655 2_655 ?
N1 Sm1 C3 89.46(7) . . ?
N1 Sm1 C3 81.29(7) 2_655 . ?
C2 Sm1 C3 30.46(8) . . ?
C2 Sm1 C3 149.32(8) 2_655 . ?
C1 Sm1 C3 50.29(7) . . ?
C1 Sm1 C3 136.01(8) 2_655 . ?
C3 Sm1 C3 170.42(11) 2_655 . ?
N1 Sm1 C4 118.31(7) . . ?
N1 Sm1 C4 102.32(7) 2_655 . ?
C2 Sm1 C4 50.16(8) . . ?
C2 Sm1 C4 130.45(8) 2_655 . ?
C1 Sm1 C4 50.12(7) . . ?
C1 Sm1 C4 107.26(8) 2_655 . ?
C3 Sm1 C4 157.53(8) 2_655 . ?
C3 Sm1 C4 30.17(8) . . ?
N1 Sm1 C4 102.32(7) . 2_655 ?
N1 Sm1 C4 118.31(7) 2_655 2_655 ?
C2 Sm1 C4 130.45(8) . 2_655 ?
C2 Sm1 C4 50.16(8) 2_655 2_655 ?
C1 Sm1 C4 107.26(7) . 2_655 ?
C1 Sm1 C4 50.12(7) 2_655 2_655 ?
C3 Sm1 C4 30.17(8) 2_655 2_655 ?
C3 Sm1 C4 157.53(8) . 2_655 ?
C4 Sm1 C4 138.21(12) . 2_655 ?
N1 Sm1 C5 130.35(7) . 2_655 ?
N1 Sm1 C5 135.21(7) 2_655 2_655 ?
C2 Sm1 C5 131.00(7) . 2_655 ?
C2 Sm1 C5 50.21(7) 2_655 2_655 ?
C1 Sm1 C5 100.52(7) . 2_655 ?
C1 Sm1 C5 30.39(7) 2_655 2_655 ?
C3 Sm1 C5 49.83(7) 2_655 2_655 ?
C3 Sm1 C5 139.69(8) . 2_655 ?
C4 Sm1 C5 111.31(8) . 2_655 ?
C4 Sm1 C5 30.07(7) 2_655 2_655 ?
N1 Sm1 C5 135.21(7) . . ?
N1 Sm1 C5 130.35(7) 2_655 . ?
C2 Sm1 C5 50.21(7) . . ?
C2 Sm1 C5 131.00(7) 2_655 . ?
C1 Sm1 C5 30.39(7) . . ?
C1 Sm1 C5 100.52(7) 2_655 . ?
C3 Sm1 C5 139.69(8) 2_655 . ?
C3 Sm1 C5 49.83(7) . . ?
C4 Sm1 C5 30.07(7) . . ?
C4 Sm1 C5 111.31(8) 2_655 . ?
C5 Sm1 C5 90.51(10) 2_655 . ?
N1 N1 B1 118.04(11) 2_655 . ?
N1 N1 Sm1 74.59(4) 2_655 . ?
B1 N1 Sm1 167.37(14) . . ?
C5 C1 C2 107.9(2) . . ?
C5 C1 C6 126.0(2) . . ?
C2 C1 C6 126.0(2) . . ?
C5 C1 Sm1 76.50(13) . . ?
C2 C1 Sm1 74.52(13) . . ?
C6 C1 Sm1 116.72(16) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 C7 126.1(2) . . ?
C1 C2 C7 125.9(3) . . ?
C3 C2 Sm1 75.97(14) . . ?
C1 C2 Sm1 74.80(13) . . ?
C7 C2 Sm1 117.19(16) . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 C8 126.5(3) . . ?
C2 C3 C8 125.3(3) . . ?
C4 C3 Sm1 75.14(13) . . ?
C2 C3 Sm1 73.56(13) . . ?
C8 C3 Sm1 121.28(16) . . ?
C5 C4 C3 108.4(2) . . ?
C5 C4 C9 125.9(3) . . ?
C3 C4 C9 125.5(3) . . ?
C5 C4 Sm1 75.38(13) . . ?
C3 C4 Sm1 74.69(13) . . ?
C9 C4 Sm1 119.94(17) . . ?
C4 C5 C1 107.8(2) . . ?
C4 C5 C10 125.3(3) . . ?
C1 C5 C10 126.3(3) . . ?
C4 C5 Sm1 74.56(13) . . ?
C1 C5 Sm1 73.11(13) . . ?
C10 C5 Sm1 124.96(17) . . ?
C13 C12 C17 118.8(2) . . ?
C13 C12 B1 126.9(2) . . ?
C17 C12 B1 114.3(2) . . ?
C14 C13 C12 121.2(2) . . ?
C15 C14 C13 119.9(2) . . ?
C14 C15 C16 119.9(2) . . ?
C15 C16 C17 121.1(2) . . ?
C16 C17 C12 119.1(2) . . ?
C16 C17 B1 126.6(2) . 2_655 ?
C12 C17 B1 114.30(19) . 2_655 ?
N1 B1 C11 108.45(18) . . ?
N1 B1 C17 102.12(18) . 2_655 ?
C11 B1 C17 118.6(2) . 2_655 ?
N1 B1 C12 101.84(18) . . ?
C11 B1 C12 119.0(2) . . ?
C17 B1 C12 104.34(18) 2_655 . ?
Cnt2 Sm2 Cnt2' 139.7 . . ?
Cnt2 Sm2 O1 104.1 . . ?
Cnt2 Sm2 O1' 103.3 . . ?
O1 Sm2 O1 93.15(8) . 2_655 ?
O1 Sm2 C18 100.91(6) . . ?
O1 Sm2 C18 77.94(6) 2_655 . ?
O1 Sm2 C18 77.94(6) . 2_655 ?
O1 Sm2 C18 100.91(6) 2_655 2_655 ?
C18 Sm2 C18 178.36(9) . 2_655 ?
O1 Sm2 C22 91.28(6) . 2_655 ?
O1 Sm2 C22 127.86(7) 2_655 2_655 ?
C18 Sm2 C22 151.11(7) . 2_655 ?
C18 Sm2 C22 30.43(7) 2_655 2_655 ?
O1 Sm2 C22 127.86(7) . . ?
O1 Sm2 C22 91.28(6) 2_655 . ?
C18 Sm2 C22 30.43(7) . . ?
C18 Sm2 C22 151.10(7) 2_655 . ?
C22 Sm2 C22 124.88(10) 2_655 . ?
O1 Sm2 C20 88.06(7) . . ?
O1 Sm2 C20 127.09(7) 2_655 . ?
C18 Sm2 C20 50.15(7) . . ?
C18 Sm2 C20 130.75(7) 2_655 . ?
C22 Sm2 C20 104.96(7) 2_655 . ?
C22 Sm2 C20 50.12(8) . . ?
O1 Sm2 C20 127.09(7) . 2_655 ?
O1 Sm2 C20 88.06(7) 2_655 2_655 ?
C18 Sm2 C20 130.75(7) . 2_655 ?
C18 Sm2 C20 50.14(7) 2_655 2_655 ?
C22 Sm2 C20 50.11(8) 2_655 2_655 ?
C22 Sm2 C20 104.96(7) . 2_655 ?
C20 Sm2 C20 131.08(10) . 2_655 ?
O1 Sm2 C19 98.59(6) . 2_655 ?
O1 Sm2 C19 77.85(6) 2_655 2_655 ?
C18 Sm2 C19 149.55(7) . 2_655 ?
C18 Sm2 C19 30.30(7) 2_655 2_655 ?
C22 Sm2 C19 50.15(7) 2_655 2_655 ?
C22 Sm2 C19 132.99(7) . 2_655 ?
C20 Sm2 C19 154.03(8) . 2_655 ?
C20 Sm2 C19 30.44(7) 2_655 2_655 ?
O1 Sm2 C19 77.85(6) . . ?
O1 Sm2 C19 98.59(6) 2_655 . ?
C18 Sm2 C19 30.30(7) . . ?
C18 Sm2 C19 149.55(7) 2_655 . ?
C22 Sm2 C19 133.00(8) 2_655 . ?
C22 Sm2 C19 50.15(7) . . ?
C20 Sm2 C19 30.44(7) . . ?
C20 Sm2 C19 154.03(8) 2_655 . ?
C19 Sm2 C19 174.90(10) 2_655 . ?
O1 Sm2 C21 121.57(6) . 2_655 ?
O1 Sm2 C21 118.24(7) 2_655 2_655 ?
C18 Sm2 C21 131.48(7) . 2_655 ?
C18 Sm2 C21 50.09(7) 2_655 2_655 ?
C22 Sm2 C21 30.33(7) 2_655 2_655 ?
C22 Sm2 C21 101.08(7) . 2_655 ?
C20 Sm2 C21 105.29(8) . 2_655 ?
C20 Sm2 C21 30.23(7) 2_655 2_655 ?
C19 Sm2 C21 50.05(7) 2_655 2_655 ?
C19 Sm2 C21 134.96(7) . 2_655 ?
O1 Sm2 C21 118.24(7) . . ?
O1 Sm2 C21 121.57(6) 2_655 . ?
C18 Sm2 C21 50.09(7) . . ?
C18 Sm2 C21 131.48(7) 2_655 . ?
C22 Sm2 C21 101.08(7) 2_655 . ?
C22 Sm2 C21 30.33(7) . . ?
C20 Sm2 C21 30.23(7) . . ?
C20 Sm2 C21 105.29(8) 2_655 . ?
C19 Sm2 C21 134.95(7) 2_655 . ?
C19 Sm2 C21 50.06(7) . . ?
C21 Sm2 C21 87.06(10) 2_655 . ?
C31 O1 C28 108.84(17) . . ?
C31 O1 Sm2 120.06(13) . . ?
C28 O1 Sm2 131.11(13) . . ?
C19 C18 C22 108.1(2) . . ?
C19 C18 C23 123.6(2) . . ?
C22 C18 C23 127.9(2) . . ?
C19 C18 Sm2 75.10(13) . . ?
C22 C18 Sm2 74.90(13) . . ?
C23 C18 Sm2 121.84(15) . . ?
C18 C19 C20 107.9(2) . . ?
C18 C19 C24 124.2(2) . . ?
C20 C19 C24 127.6(2) . . ?
C18 C19 Sm2 74.60(13) . . ?
C20 C19 Sm2 74.71(14) . . ?
C24 C19 Sm2 121.65(15) . . ?
C21 C20 C19 108.0(2) . . ?
C21 C20 C25 124.7(2) . . ?
C19 C20 C25 126.8(2) . . ?
C21 C20 Sm2 75.10(14) . . ?
C19 C20 Sm2 74.85(13) . . ?
C25 C20 Sm2 122.37(17) . . ?
C20 C21 C22 108.2(2) . . ?
C20 C21 C26 125.0(2) . . ?
C22 C21 C26 125.1(2) . . ?
C20 C21 Sm2 74.67(13) . . ?
C22 C21 Sm2 74.56(13) . . ?
C26 C21 Sm2 128.79(17) . . ?
C21 C22 C18 107.8(2) . . ?
C21 C22 C27 124.4(2) . . ?
C18 C22 C27 127.3(2) . . ?
C21 C22 Sm2 75.10(13) . . ?
C18 C22 Sm2 74.67(13) . . ?
C27 C22 Sm2 122.76(17) . . ?
O1 C28 C29 105.06(19) . . ?
C28 C29 C30 103.3(2) . . ?
C31 C30 C29 101.1(2) . . ?
O1 C31 C30 105.03(19) . . ?
C34 C33 C32 113.2(2) . . ?
C33 C34 C34 113.7(3) . 5_656 ?

_refine_diff_density_max         1.227
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.091


_exptl_crystal_recrystallization_method 'layering hexane over toluene solution'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
