# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_2
_database_code_depnum_ccdc_archive 'CCDC 1441607'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H68 O3 S Sm2'
_chemical_formula_sum            'C45 H68 O3 S Sm2'
_chemical_formula_weight         989.75
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7989(9)
_cell_length_b                   23.324(2)
_cell_length_c                   18.5920(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.381(7)
_cell_angle_gamma                90
_cell_volume                     4492.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26000
_cell_measurement_temperature    150
_cell_measurement_theta_max      1.44
_cell_measurement_theta_min      26.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.378
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.285
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34784
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.217
_diffrn_reflns_theta_min         1.437
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6391
_reflns_number_total             8859
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8859
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.047
_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)+(0.1004P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-S1A
 1.8 with sigma of 0.02
 C25-S1B
 1.8 with sigma of 0.02
 C25-O3A
 1.36 with sigma of 0.005
 C25-O3B
 1.36 with sigma of 0.005
 C22A-C23A
 1.5 with sigma of 0.02
 C21B-C22B
 1.5 with sigma of 0.02
 C22B-C23B
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3A \\sim C25 \\sim O3B: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
4. Others
 Fixed Sof: S1A(0.5) S1B(0.5) O3A(0.5) O3B(0.5) C1A(0.5) C2A(0.5) C3A(0.5)
 C4A(0.5) C5A(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C7A(0.5) H7AA(0.5)
 H7AB(0.5) H7AC(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5) C9A(0.5) H9AA(0.5)
 H9AB(0.5) H9AC(0.5) C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C1B(0.5) C2B(0.5)
 C3B(0.5) C4B(0.5) C5B(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5) C7B(0.5)
 H7BA(0.5) H7BB(0.5) H7BC(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5) C9B(0.5)
 H9BA(0.5) H9BB(0.5) H9BC(0.5) C10B(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
 C11A(0.5) C12A(0.5) C13A(0.5) C14A(0.5) C15A(0.5) C16A(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C17A(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18A(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) C19A(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C20A(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C11B(0.5) C12B(0.5) C13B(0.5)
 C14B(0.5) C15B(0.5) C16B(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C17B(0.5)
 H17D(0.5) H17E(0.5) H17F(0.5) C18B(0.5) H18D(0.5) H18E(0.5) H18F(0.5)
 C19B(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20B(0.5) H20D(0.5) H20E(0.5)
 H20F(0.5) C21A(0.5) H21A(0.5) H21B(0.5) C21B(0.5) H21C(0.5) H21D(0.5)
 C22A(0.5) H22A(0.5) H22B(0.5) C22B(0.5) H22C(0.5) H22D(0.5) C23A(0.5)
 H23A(0.5) H23B(0.5) C23B(0.5) H23C(0.5) H23D(0.5) C24A(0.5) H24A(0.5)
 H24B(0.5) C24B(0.5) H24C(0.5) H24D(0.5) C26A(0.66667) C27A(0.66667)
 C28A(0.66667) C29A(0.66667) C30A(0.66667) C31A(0.66667) H31A(0.66667)
 H31B(0.66667) H31C(0.66667) C32A(0.66667) H32A(0.66667) H32B(0.66667)
 H32C(0.66667) C33A(0.66667) H33A(0.66667) H33B(0.66667) H33C(0.66667)
 C34A(0.66667) H34A(0.66667) H34B(0.66667) H34C(0.66667) C35A(0.66667)
 H35A(0.66667) H35B(0.66667) H35C(0.66667) C26B(0.33333) C27B(0.33333)
 C28B(0.33333) C29B(0.33333) C30B(0.33333) C31B(0.33333) H31D(0.33333)
 H31E(0.33333) H31F(0.33333) C32B(0.33333) H32D(0.33333) H32E(0.33333)
 H32F(0.33333) C33B(0.33333) H33D(0.33333) H33E(0.33333) H33F(0.33333)
 C34B(0.33333) H34D(0.33333) H34E(0.33333) H34F(0.33333) C35B(0.33333)
 H35D(0.33333) H35E(0.33333) H35F(0.33333) C36A(0.5) C37A(0.5) C38A(0.5)
 C39A(0.5) C40A(0.5) C41A(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C42A(0.5)
 H42A(0.5) H42B(0.5) H42C(0.5) C43A(0.5) H43A(0.5) H43B(0.5) H43C(0.5)
 C44A(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C45A(0.5) H45A(0.5) H45B(0.5)
 H45C(0.5) C36B(0.5) C37B(0.5) C38B(0.5) C39B(0.5) C40B(0.5) C41B(0.5)
 H41D(0.5) H41E(0.5) H41F(0.5) C42B(0.5) H42D(0.5) H42E(0.5) H42F(0.5)
 C43B(0.5) H43D(0.5) H43E(0.5) H43F(0.5) C44B(0.5) H44D(0.5) H44E(0.5)
 H44F(0.5) C45B(0.5) H45D(0.5) H45E(0.5) H45F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C21A(H21A,H21B), C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C23A(H23A,
 H23B), C23B(H23C,H23D), C24A(H24A,H24B), C24B(H24C,H24D)
5.b Cp* refined as free rotating group:
 C1A(C2A,C3A,C4A,C5A,C6A,C7A,C8A,C9A,C10A), C11A(C12A,C13A,C14A,C15A,C16A,C17A,
 C18A,C19A,C20A), C26A(C27A,C28A,C29A,C30A,C31A,C32A,C33A,C34A,C35A), C26B(C27B,
 C28B,C29B,C30B,C31B,C32B,C33B,C34B,C35B), C36A(C37A,C38A,C39A,C40A,C41A,C42A,
 C43A,C44A,C45A)
5.c Idealised Me refined as rotating group:
 C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10A,H10B,H10C), C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC),
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C16A(H16A,H16B,
 H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C),
 C20A(H20A,H20B,H20C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C18B(H18D,
 H18E,H18F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C31A(H31A,H31B,H31C),
 C32A(H32A,H32B,H32C), C33A(H33A,H33B,H33C), C34A(H34A,H34B,H34C), C35A(H35A,
 H35B,H35C), C31B(H31D,H31E,H31F), C32B(H32D,H32E,H32F), C33B(H33D,H33E,H33F),
 C34B(H34D,H34E,H34F), C35B(H35D,H35E,H35F), C41A(H41A,H41B,H41C), C42A(H42A,
 H42B,H42C), C43A(H43A,H43B,H43C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C),
 C41B(H41D,H41E,H41F), C42B(H42D,H42E,H42F), C43B(H43D,H43E,H43F), C44B(H44D,
 H44E,H44F), C45B(H45D,H45E,H45F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.31862(3) 0.55761(2) 0.17103(2) 0.05100(13) Uani 1 1 d . . . . .
Sm2 Sm 0.18318(3) 0.36112(2) 0.39255(2) 0.05079(13) Uani 1 1 d . . . . .
S1A S 0.3892(5) 0.5110(2) 0.3136(4) 0.0376(8) Uani 0.5 1 d D . P A 1
S1B S 0.1583(4) 0.4659(2) 0.1765(2) 0.0460(8) Uani 0.5 1 d D . P A 2
O1 O -0.0137(6) 0.3370(3) 0.2937(4) 0.0834(17) Uani 1 1 d . . . . .
O2 O 0.2242(6) 0.4257(2) 0.3152(4) 0.0712(15) Uani 1 1 d . . . . .
O3A O 0.1932(12) 0.4708(6) 0.2002(5) 0.059(2) Uani 0.5 1 d D U P A 1
O3B O 0.3645(13) 0.4997(7) 0.3075(11) 0.041(2) Uani 0.5 1 d D U P A 2
C1A C 0.1136(7) 0.4566(3) 0.4491(4) 0.048(3) Uiso 0.5 1 d . . P B 1
C2A C 0.2118(6) 0.4307(3) 0.5074(4) 0.043(3) Uiso 0.5 1 d G . P B 1
C3A C 0.1593(7) 0.3808(3) 0.5313(4) 0.053(3) Uiso 0.5 1 d G . P B 1
C4A C 0.0285(6) 0.3758(3) 0.4878(4) 0.040(3) Uiso 0.5 1 d G . P B 1
C5A C 0.0003(6) 0.4227(3) 0.4370(4) 0.046(3) Uiso 0.5 1 d G . P B 1
C6A C 0.1272(11) 0.5106(4) 0.4073(6) 0.088(5) Uiso 0.5 1 d G . P B 1
H6AA H 0.2166 0.5211 0.4191 0.132 Uiso 0.5 1 calc GR . P B 1
H6AB H 0.0794 0.5410 0.4220 0.132 Uiso 0.5 1 calc GR . P B 1
H6AC H 0.0941 0.5041 0.3544 0.132 Uiso 0.5 1 calc GR . P B 1
C7A C 0.3482(7) 0.4524(5) 0.5385(6) 0.078(5) Uiso 0.5 1 d G . P B 1
H7AA H 0.4038 0.4210 0.5602 0.116 Uiso 0.5 1 calc GR . P B 1
H7AB H 0.3505 0.4808 0.5762 0.116 Uiso 0.5 1 calc GR . P B 1
H7AC H 0.3768 0.4691 0.4988 0.116 Uiso 0.5 1 calc GR . P B 1
C8A C 0.2299(10) 0.3401(4) 0.5923(5) 0.093(6) Uiso 0.5 1 d G . P B 1
H8AA H 0.2181 0.3015 0.5738 0.139 Uiso 0.5 1 calc GR . P B 1
H8AB H 0.1964 0.3438 0.6347 0.139 Uiso 0.5 1 calc GR . P B 1
H8AC H 0.3203 0.3493 0.6071 0.139 Uiso 0.5 1 calc GR . P B 1
C9A C -0.0641(9) 0.3290(4) 0.4944(7) 0.094(6) Uiso 0.5 1 d G . P B 1
H9AA H -0.0230 0.2924 0.4957 0.142 Uiso 0.5 1 calc GR . P B 1
H9AB H -0.1394 0.3306 0.4520 0.142 Uiso 0.5 1 calc GR . P B 1
H9AC H -0.0890 0.3343 0.5396 0.142 Uiso 0.5 1 calc GR . P B 1
C10A C -0.1277(7) 0.4344(5) 0.3801(6) 0.091(6) Uiso 0.5 1 d G . P B 1
H10A H -0.1565 0.4722 0.3877 0.137 Uiso 0.5 1 calc GR . P B 1
H10B H -0.1901 0.4068 0.3858 0.137 Uiso 0.5 1 calc GR . P B 1
H10C H -0.1178 0.4316 0.3305 0.137 Uiso 0.5 1 calc GR . P B 1
C1B C 0.1801(15) 0.4520(7) 0.4850(9) 0.059(3) Uiso 0.5 1 d . . P B 2
C2B C 0.2052(16) 0.4016(7) 0.5348(9) 0.063(4) Uiso 0.5 1 d . . P B 2
C3B C 0.0913(19) 0.3698(8) 0.5180(11) 0.071(4) Uiso 0.5 1 d . . P B 2
C4B C 0.0027(18) 0.3973(9) 0.4582(11) 0.074(4) Uiso 0.5 1 d . . P B 2
C5B C 0.0572(16) 0.4459(7) 0.4429(9) 0.058(3) Uiso 0.5 1 d . . P B 2
C6B C 0.286(2) 0.4951(10) 0.4944(14) 0.100(6) Uiso 0.5 1 d . . P B 2
H6BA H 0.3196 0.5044 0.5466 0.149 Uiso 0.5 1 calc GR . P B 2
H6BB H 0.2521 0.5292 0.4667 0.149 Uiso 0.5 1 calc GR . P B 2
H6BC H 0.3531 0.4795 0.4761 0.149 Uiso 0.5 1 calc GR . P B 2
C7B C 0.317(2) 0.3921(13) 0.6066(15) 0.118(8) Uiso 0.5 1 d . . P B 2
H7BA H 0.3973 0.4032 0.5976 0.176 Uiso 0.5 1 calc GR . P B 2
H7BB H 0.3214 0.3523 0.6203 0.176 Uiso 0.5 1 calc GR . P B 2
H7BC H 0.3033 0.4147 0.6467 0.176 Uiso 0.5 1 calc GR . P B 2
C8B C 0.054(3) 0.3213(13) 0.5566(18) 0.132(9) Uiso 0.5 1 d . . P B 2
H8BA H 0.1300 0.3053 0.5912 0.198 Uiso 0.5 1 calc GR . P B 2
H8BB H 0.0135 0.2927 0.5207 0.198 Uiso 0.5 1 calc GR . P B 2
H8BC H -0.0044 0.3339 0.5836 0.198 Uiso 0.5 1 calc GR . P B 2
C9B C -0.137(3) 0.3841(15) 0.4282(19) 0.141(10) Uiso 0.5 1 d . . P B 2
H9BA H -0.1743 0.4075 0.3849 0.211 Uiso 0.5 1 calc GR . P B 2
H9BB H -0.1802 0.3919 0.4659 0.211 Uiso 0.5 1 calc GR . P B 2
H9BC H -0.1483 0.3443 0.4142 0.211 Uiso 0.5 1 calc GR . P B 2
C10B C 0.001(3) 0.4960(13) 0.3882(18) 0.135(10) Uiso 0.5 1 d . . P B 2
H10D H 0.0510 0.5001 0.3530 0.202 Uiso 0.5 1 calc GR . P B 2
H10E H 0.0056 0.5309 0.4161 0.202 Uiso 0.5 1 calc GR . P B 2
H10F H -0.0868 0.4879 0.3617 0.202 Uiso 0.5 1 calc GR . P B 2
C11A C 0.3151(6) 0.2910(3) 0.3187(3) 0.044(3) Uiso 0.5 1 d . . P B 1
C12A C 0.2299(6) 0.2535(3) 0.3418(4) 0.045(3) Uiso 0.5 1 d G . P B 1
C13A C 0.2699(7) 0.2508(3) 0.4213(4) 0.051(5) Uiso 0.5 1 d G . P B 1
C14A C 0.3797(7) 0.2867(3) 0.4474(3) 0.049(4) Uiso 0.5 1 d G . P B 1
C15A C 0.4077(6) 0.3115(3) 0.3840(4) 0.049(4) Uiso 0.5 1 d G . P B 1
C16A C 0.3085(10) 0.3064(4) 0.2389(4) 0.068(4) Uiso 0.5 1 d G . P B 1
H16A H 0.3876 0.2956 0.2287 0.102 Uiso 0.5 1 calc GR . P B 1
H16B H 0.2958 0.3470 0.2319 0.102 Uiso 0.5 1 calc GR . P B 1
H16C H 0.2377 0.2864 0.2053 0.102 Uiso 0.5 1 calc GR . P B 1
C17A C 0.1168(8) 0.2221(4) 0.2907(5) 0.088(5) Uiso 0.5 1 d G . P B 1
H17A H 0.0755 0.2462 0.2489 0.133 Uiso 0.5 1 calc GR . P B 1
H17B H 0.0562 0.2124 0.3179 0.133 Uiso 0.5 1 calc GR . P B 1
H17C H 0.1467 0.1877 0.2727 0.133 Uiso 0.5 1 calc GR . P B 1
C18A C 0.2066(10) 0.2160(5) 0.4696(5) 0.099(7) Uiso 0.5 1 d G . P B 1
H18A H 0.1147 0.2207 0.4520 0.148 Uiso 0.5 1 calc GR . P B 1
H18B H 0.2369 0.2289 0.5206 0.148 Uiso 0.5 1 calc GR . P B 1
H18C H 0.2280 0.1763 0.4669 0.148 Uiso 0.5 1 calc GR . P B 1
C19A C 0.4538(10) 0.2966(5) 0.5283(4) 0.104(7) Uiso 0.5 1 d G . P B 1
H19A H 0.4779 0.3362 0.5355 0.156 Uiso 0.5 1 calc GR . P B 1
H19B H 0.5300 0.2732 0.5410 0.156 Uiso 0.5 1 calc GR . P B 1
H19C H 0.4005 0.2866 0.5600 0.156 Uiso 0.5 1 calc GR . P B 1
C20A C 0.5167(8) 0.3525(4) 0.3857(6) 0.063(4) Uiso 0.5 1 d G . P B 1
H20A H 0.5024 0.3702 0.3375 0.094 Uiso 0.5 1 calc GR . P B 1
H20B H 0.5969 0.3318 0.3979 0.094 Uiso 0.5 1 calc GR . P B 1
H20C H 0.5203 0.3814 0.4229 0.094 Uiso 0.5 1 calc GR . P B 1
C11B C 0.3896(18) 0.3153(8) 0.3596(13) 0.071(5) Uiso 0.5 1 d . . P B 2
C12B C 0.2882(17) 0.2744(8) 0.3396(10) 0.068(4) Uiso 0.5 1 d . . P B 2
C13B C 0.2626(19) 0.2537(9) 0.4004(15) 0.075(6) Uiso 0.5 1 d . . P B 2
C14B C 0.3526(18) 0.2787(8) 0.4625(11) 0.068(4) Uiso 0.5 1 d . . P B 2
C15B C 0.4286(17) 0.3170(8) 0.4349(11) 0.075(4) Uiso 0.5 1 d . . P B 2
C16B C 0.452(3) 0.3464(15) 0.309(2) 0.149(11) Uiso 0.5 1 d . . P B 2
H16D H 0.3979 0.3442 0.2580 0.223 Uiso 0.5 1 calc GR . P B 2
H16E H 0.5342 0.3291 0.3117 0.223 Uiso 0.5 1 calc GR . P B 2
H16F H 0.4648 0.3858 0.3237 0.223 Uiso 0.5 1 calc GR . P B 2
C17B C 0.215(3) 0.2538(14) 0.2622(19) 0.142(11) Uiso 0.5 1 d . . P B 2
H17D H 0.1647 0.2205 0.2666 0.213 Uiso 0.5 1 calc GR . P B 2
H17E H 0.2743 0.2441 0.2345 0.213 Uiso 0.5 1 calc GR . P B 2
H17F H 0.1579 0.2836 0.2365 0.213 Uiso 0.5 1 calc GR . P B 2
C18B C 0.173(2) 0.2092(11) 0.4281(15) 0.103(7) Uiso 0.5 1 d . . P B 2
H18D H 0.1417 0.2267 0.4662 0.155 Uiso 0.5 1 calc GR . P B 2
H18E H 0.2231 0.1758 0.4483 0.155 Uiso 0.5 1 calc GR . P B 2
H18F H 0.1020 0.1983 0.3865 0.155 Uiso 0.5 1 calc GR . P B 2
C19B C 0.391(3) 0.2593(13) 0.5442(16) 0.122(9) Uiso 0.5 1 d . . P B 2
H19D H 0.3194 0.2645 0.5646 0.183 Uiso 0.5 1 calc GR . P B 2
H19E H 0.4629 0.2817 0.5724 0.183 Uiso 0.5 1 calc GR . P B 2
H19F H 0.4147 0.2196 0.5470 0.183 Uiso 0.5 1 calc GR . P B 2
C20B C 0.547(3) 0.3566(14) 0.486(2) 0.150(12) Uiso 0.5 1 d . . P B 2
H20D H 0.6087 0.3326 0.5199 0.224 Uiso 0.5 1 calc GR . P B 2
H20E H 0.5132 0.3841 0.5138 0.224 Uiso 0.5 1 calc GR . P B 2
H20F H 0.5885 0.3764 0.4537 0.224 Uiso 0.5 1 calc GR . P B 2
C21A C -0.059(3) 0.3786(13) 0.2395(17) 0.116(8) Uiso 0.5 1 d . . P C 1
H21A H 0.0097 0.3907 0.2191 0.139 Uiso 0.5 1 calc R . P C 1
H21B H -0.0878 0.4117 0.2621 0.139 Uiso 0.5 1 calc R . P C 1
C21B C -0.037(2) 0.3563(10) 0.2108(13) 0.092(6) Uiso 0.5 1 d D . P C 2
H21C H -0.0616 0.3964 0.2044 0.110 Uiso 0.5 1 calc R . P C 2
H21D H 0.0386 0.3500 0.1936 0.110 Uiso 0.5 1 calc R . P C 2
C22A C -0.163(3) 0.3575(13) 0.181(2) 0.133(10) Uiso 0.5 1 d D . P C 1
H22A H -0.1470 0.3628 0.1328 0.159 Uiso 0.5 1 calc R . P C 1
H22B H -0.2430 0.3767 0.1807 0.159 Uiso 0.5 1 calc R . P C 1
C22B C -0.145(3) 0.3185(18) 0.1715(18) 0.140(11) Uiso 0.5 1 d D . P C 2
H22C H -0.1130 0.2814 0.1611 0.168 Uiso 0.5 1 calc R . P C 2
H22D H -0.1943 0.3356 0.1246 0.168 Uiso 0.5 1 calc R . P C 2
C23A C -0.168(4) 0.2946(13) 0.199(2) 0.160(13) Uiso 0.5 1 d D . P C 1
H23A H -0.1329 0.2719 0.1662 0.192 Uiso 0.5 1 calc R . P C 1
H23B H -0.2573 0.2829 0.1923 0.192 Uiso 0.5 1 calc R . P C 1
C23B C -0.227(3) 0.3127(14) 0.2257(15) 0.118(8) Uiso 0.5 1 d D . P C 2
H23C H -0.2763 0.3473 0.2261 0.142 Uiso 0.5 1 calc R . P C 2
H23D H -0.2849 0.2803 0.2126 0.142 Uiso 0.5 1 calc R . P C 2
C24A C -0.088(3) 0.2847(11) 0.2832(15) 0.100(7) Uiso 0.5 1 d . . P C 1
H24A H -0.1425 0.2823 0.3165 0.121 Uiso 0.5 1 calc R . P C 1
H24B H -0.0338 0.2509 0.2890 0.121 Uiso 0.5 1 calc R . P C 1
C24B C -0.1369(19) 0.3043(9) 0.2936(11) 0.076(5) Uiso 0.5 1 d . . P C 2
H24C H -0.1183 0.2638 0.3015 0.092 Uiso 0.5 1 calc R . P C 2
H24D H -0.1701 0.3182 0.3337 0.092 Uiso 0.5 1 calc R . P C 2
C25 C 0.2589(6) 0.4651(3) 0.2743(4) 0.0554(15) Uani 1 1 d D U . . .
C26A C 0.1127(5) 0.6181(3) 0.1863(4) 0.065(3) Uiso 0.6667 1 d . . P A 1
C27A C 0.1277(6) 0.6327(3) 0.1151(3) 0.072(3) Uiso 0.6667 1 d G . P A 1
C28A C 0.2417(6) 0.6661(3) 0.1269(3) 0.071(3) Uiso 0.6667 1 d G . P A 1
C29A C 0.2972(5) 0.6720(3) 0.2054(4) 0.066(3) Uiso 0.6667 1 d G . P A 1
C30A C 0.2174(6) 0.6424(3) 0.2421(3) 0.061(3) Uiso 0.6667 1 d G . P A 1
C31A C 0.0044(7) 0.5829(4) 0.2002(6) 0.102(5) Uiso 0.6667 1 d G . P A 1
H31A H -0.0638 0.5793 0.1543 0.153 Uiso 0.6667 1 calc GR . P A 1
H31B H -0.0281 0.6016 0.2372 0.153 Uiso 0.6667 1 calc GR . P A 1
H31C H 0.0361 0.5455 0.2178 0.153 Uiso 0.6667 1 calc GR . P A 1
C32A C 0.0382(9) 0.6158(5) 0.0400(4) 0.126(7) Uiso 0.6667 1 d G . P A 1
H32A H 0.0548 0.6395 0.0015 0.189 Uiso 0.6667 1 calc GR . P A 1
H32B H -0.0497 0.6208 0.0407 0.189 Uiso 0.6667 1 calc GR . P A 1
H32C H 0.0525 0.5763 0.0300 0.189 Uiso 0.6667 1 calc GR . P A 1
C33A C 0.2947(10) 0.6908(5) 0.0666(4) 0.145(8) Uiso 0.6667 1 d G . P A 1
H33A H 0.3807 0.6768 0.0731 0.217 Uiso 0.6667 1 calc GR . P A 1
H33B H 0.2963 0.7318 0.0702 0.217 Uiso 0.6667 1 calc GR . P A 1
H33C H 0.2408 0.6794 0.0183 0.217 Uiso 0.6667 1 calc GR . P A 1
C34A C 0.4194(7) 0.7042(4) 0.2433(5) 0.096(5) Uiso 0.6667 1 d G . P A 1
H34A H 0.4926 0.6797 0.2477 0.144 Uiso 0.6667 1 calc GR . P A 1
H34B H 0.4171 0.7162 0.2923 0.144 Uiso 0.6667 1 calc GR . P A 1
H34C H 0.4264 0.7373 0.2139 0.144 Uiso 0.6667 1 calc GR . P A 1
C35A C 0.2400(9) 0.6376(5) 0.3258(3) 0.100(5) Uiso 0.6667 1 d G . P A 1
H35A H 0.1650 0.6214 0.3360 0.149 Uiso 0.6667 1 calc GR . P A 1
H35B H 0.2563 0.6750 0.3481 0.149 Uiso 0.6667 1 calc GR . P A 1
H35C H 0.3131 0.6133 0.3465 0.149 Uiso 0.6667 1 calc GR . P A 1
C26B C 0.1481(12) 0.6217(5) 0.2176(6) 0.050(4) Uiso 0.3333 1 d . . P A 2
C27B C 0.0860(10) 0.6144(5) 0.1400(7) 0.050(4) Uiso 0.3333 1 d G . P A 2
C28B C 0.1551(11) 0.6468(6) 0.0993(5) 0.062(6) Uiso 0.3333 1 d G . P A 2
C29B C 0.2599(10) 0.6741(5) 0.1519(7) 0.041(4) Uiso 0.3333 1 d G . P A 2
C30B C 0.2556(11) 0.6585(6) 0.2250(6) 0.085(8) Uiso 0.3333 1 d G . P A 2
C31B C 0.107(2) 0.5949(9) 0.2812(9) 0.159(19) Uiso 0.3333 1 d G . P A 2
H31D H 0.0329 0.5710 0.2612 0.239 Uiso 0.3333 1 calc GR . P A 2
H31E H 0.0856 0.6245 0.3114 0.239 Uiso 0.3333 1 calc GR . P A 2
H31F H 0.1764 0.5721 0.3114 0.239 Uiso 0.3333 1 calc GR . P A 2
C32B C -0.0327(14) 0.5786(8) 0.1065(11) 0.116(11) Uiso 0.3333 1 d G . P A 2
H32D H -0.0440 0.5516 0.1431 0.175 Uiso 0.3333 1 calc GR . P A 2
H32E H -0.0226 0.5583 0.0636 0.175 Uiso 0.3333 1 calc GR . P A 2
H32F H -0.1070 0.6031 0.0915 0.175 Uiso 0.3333 1 calc GR . P A 2
C33B C 0.123(2) 0.6514(10) 0.0151(6) 0.133(14) Uiso 0.3333 1 d G . P A 2
H33D H 0.0948 0.6148 -0.0070 0.200 Uiso 0.3333 1 calc GR . P A 2
H33E H 0.1980 0.6634 0.0013 0.200 Uiso 0.3333 1 calc GR . P A 2
H33F H 0.0551 0.6790 -0.0025 0.200 Uiso 0.3333 1 calc GR . P A 2
C34B C 0.3587(16) 0.7127(8) 0.1333(11) 0.117(12) Uiso 0.3333 1 d G . P A 2
H34D H 0.4391 0.6926 0.1419 0.175 Uiso 0.3333 1 calc GR . P A 2
H34E H 0.3709 0.7462 0.1645 0.175 Uiso 0.3333 1 calc GR . P A 2
H34F H 0.3288 0.7240 0.0816 0.175 Uiso 0.3333 1 calc GR . P A 2
C35B C 0.3489(18) 0.6778(10) 0.2977(7) 0.125(13) Uiso 0.3333 1 d G . P A 2
H35D H 0.3826 0.6449 0.3280 0.187 Uiso 0.3333 1 calc GR . P A 2
H35E H 0.3049 0.7021 0.3242 0.187 Uiso 0.3333 1 calc GR . P A 2
H35F H 0.4186 0.6987 0.2873 0.187 Uiso 0.3333 1 calc GR . P A 2
C36A C 0.4760(8) 0.4791(3) 0.1369(5) 0.062(4) Uiso 0.5 1 d . . P A 1
C37A C 0.5595(7) 0.5263(3) 0.1629(4) 0.043(3) Uiso 0.5 1 d G . P A 1
C38A C 0.5228(7) 0.5712(3) 0.1095(4) 0.052(4) Uiso 0.5 1 d G . P A 1
C39A C 0.4166(7) 0.5517(4) 0.0505(4) 0.059(4) Uiso 0.5 1 d G . P A 1
C40A C 0.3876(7) 0.4948(4) 0.0675(5) 0.061(4) Uiso 0.5 1 d G . P A 1
C41A C 0.4803(13) 0.4222(4) 0.1763(7) 0.114(7) Uiso 0.5 1 d G . P A 1
H41A H 0.5652 0.4161 0.2093 0.170 Uiso 0.5 1 calc GR . P A 1
H41B H 0.4597 0.3920 0.1397 0.170 Uiso 0.5 1 calc GR . P A 1
H41C H 0.4186 0.4223 0.2047 0.170 Uiso 0.5 1 calc GR . P A 1
C42A C 0.6683(10) 0.5285(5) 0.2346(5) 0.097(6) Uiso 0.5 1 d G . P A 1
H42A H 0.6465 0.5054 0.2721 0.145 Uiso 0.5 1 calc GR . P A 1
H42B H 0.6817 0.5674 0.2519 0.145 Uiso 0.5 1 calc GR . P A 1
H42C H 0.7458 0.5140 0.2256 0.145 Uiso 0.5 1 calc GR . P A 1
C43A C 0.5857(11) 0.6294(4) 0.1145(7) 0.086(5) Uiso 0.5 1 d G . P A 1
H43A H 0.5914 0.6462 0.1625 0.128 Uiso 0.5 1 calc GR . P A 1
H43B H 0.5350 0.6537 0.0756 0.128 Uiso 0.5 1 calc GR . P A 1
H43C H 0.6708 0.6254 0.1086 0.128 Uiso 0.5 1 calc GR . P A 1
C44A C 0.3467(12) 0.5855(5) -0.0182(6) 0.104(7) Uiso 0.5 1 d G . P A 1
H44A H 0.2611 0.5944 -0.0159 0.157 Uiso 0.5 1 calc GR . P A 1
H44B H 0.3419 0.5632 -0.0623 0.157 Uiso 0.5 1 calc GR . P A 1
H44C H 0.3927 0.6204 -0.0200 0.157 Uiso 0.5 1 calc GR . P A 1
C45A C 0.2815(11) 0.4574(5) 0.0200(7) 0.116(8) Uiso 0.5 1 d G . P A 1
H45A H 0.2865 0.4200 0.0421 0.174 Uiso 0.5 1 calc GR . P A 1
H45B H 0.2914 0.4543 -0.0296 0.174 Uiso 0.5 1 calc GR . P A 1
H45C H 0.1992 0.4743 0.0174 0.174 Uiso 0.5 1 calc GR . P A 1
C36B C 0.5199(15) 0.4959(7) 0.1582(9) 0.057(3) Uiso 0.5 1 d . . P A 2
C37B C 0.5344(17) 0.5565(8) 0.1341(12) 0.067(4) Uiso 0.5 1 d . . P A 2
C38B C 0.444(2) 0.5673(9) 0.0688(12) 0.075(5) Uiso 0.5 1 d . . P A 2
C39B C 0.3794(15) 0.5198(8) 0.0481(9) 0.061(4) Uiso 0.5 1 d . . P A 2
C40B C 0.4182(13) 0.4755(6) 0.1009(8) 0.050(3) Uiso 0.5 1 d . . P A 2
C41B C 0.605(3) 0.4604(12) 0.2178(16) 0.119(8) Uiso 0.5 1 d . . P A 2
H41D H 0.6458 0.4842 0.2599 0.179 Uiso 0.5 1 calc GR . P A 2
H41E H 0.6696 0.4425 0.1991 0.179 Uiso 0.5 1 calc GR . P A 2
H41F H 0.5546 0.4314 0.2332 0.179 Uiso 0.5 1 calc GR . P A 2
C42B C 0.642(3) 0.5990(13) 0.1797(17) 0.126(9) Uiso 0.5 1 d . . P A 2
H42D H 0.6067 0.6370 0.1775 0.190 Uiso 0.5 1 calc GR . P A 2
H42E H 0.7131 0.5992 0.1583 0.190 Uiso 0.5 1 calc GR . P A 2
H42F H 0.6714 0.5867 0.2310 0.190 Uiso 0.5 1 calc GR . P A 2
C43B C 0.441(3) 0.6151(11) 0.0165(15) 0.111(7) Uiso 0.5 1 d . . P A 2
H43D H 0.3565 0.6320 0.0022 0.166 Uiso 0.5 1 calc GR . P A 2
H43E H 0.4613 0.6010 -0.0274 0.166 Uiso 0.5 1 calc GR . P A 2
H43F H 0.5033 0.6435 0.0405 0.166 Uiso 0.5 1 calc GR . P A 2
C44B C 0.275(3) 0.5122(13) -0.0306(16) 0.123(8) Uiso 0.5 1 d . . P A 2
H44D H 0.2393 0.4742 -0.0342 0.184 Uiso 0.5 1 calc GR . P A 2
H44E H 0.3148 0.5180 -0.0701 0.184 Uiso 0.5 1 calc GR . P A 2
H44F H 0.2071 0.5398 -0.0351 0.184 Uiso 0.5 1 calc GR . P A 2
C45B C 0.354(3) 0.4168(12) 0.0825(17) 0.118(8) Uiso 0.5 1 d . . P A 2
H45D H 0.4008 0.3889 0.1178 0.178 Uiso 0.5 1 calc GR . P A 2
H45E H 0.3539 0.4057 0.0327 0.178 Uiso 0.5 1 calc GR . P A 2
H45F H 0.2666 0.4189 0.0853 0.178 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3A 2.577(13) . ?
Sm1 C26A 2.715(6) . ?
Sm1 C27A 2.682(7) . ?
Sm1 C28A 2.716(7) . ?
Sm1 C26B 2.697(13) . ?
Sm1 C36A 2.693(8) . ?
Sm1 C40A 2.687(9) . ?
Sm1 C36B 2.674(15) . ?
Sm1 C37B 2.609(18) . ?
Sm1 C38B 2.63(2) . ?
Sm1 C39B 2.698(16) . ?
Sm1 C40B 2.706(14) . ?
Sm2 O1 2.451(6) . ?
Sm2 O2 2.212(6) . ?
Sm2 C1A 2.660(7) . ?
Sm2 C2A 2.629(7) . ?
Sm2 C3A 2.703(7) . ?
Sm2 C4B 2.709(19) . ?
Sm2 C5B 2.711(15) . ?
Sm2 C14A 2.709(8) . ?
Sm2 C11B 2.695(19) . ?
Sm2 C12B 2.641(18) . ?
Sm2 C13B 2.64(2) . ?
Sm2 C14B 2.719(18) . ?
S1A C25 1.755(7) . ?
S1B C25 1.837(7) . ?
O1 C21A 1.39(3) . ?
O1 C21B 1.56(2) . ?
O1 C24A 1.44(2) . ?
O1 C24B 1.53(2) . ?
O2 C25 1.312(8) . ?
O3A C25 1.367(5) . ?
O3B C25 1.392(5) . ?
C1A C2A 1.4200 . ?
C1A C5A 1.4200 . ?
C1A C6A 1.5095 . ?
C2A C3A 1.4200 . ?
C2A C7A 1.5095 . ?
C3A C4A 1.4200 . ?
C3A C8A 1.5095 . ?
C4A C5A 1.4200 . ?
C4A C9A 1.5095 . ?
C5A C10A 1.5095 . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C1B C2B 1.47(2) . ?
C1B C5B 1.34(2) . ?
C1B C6B 1.49(3) . ?
C2B C3B 1.39(3) . ?
C2B C7B 1.55(3) . ?
C3B C4B 1.40(3) . ?
C3B C8B 1.45(3) . ?
C4B C5B 1.34(3) . ?
C4B C9B 1.49(3) . ?
C5B C10B 1.55(3) . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11A C12A 1.4200 . ?
C11A C15A 1.4200 . ?
C11A C16A 1.5095 . ?
C12A C13A 1.4200 . ?
C12A C17A 1.5095 . ?
C13A C14A 1.4200 . ?
C13A C18A 1.5095 . ?
C14A C15A 1.4200 . ?
C14A C19A 1.5095 . ?
C15A C20A 1.5095 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C11B C12B 1.42(3) . ?
C11B C15B 1.34(3) . ?
C11B C16B 1.50(4) . ?
C12B C13B 1.33(3) . ?
C12B C17B 1.51(4) . ?
C13B C14B 1.41(3) . ?
C13B C18B 1.60(3) . ?
C14B C15B 1.41(3) . ?
C14B C19B 1.52(3) . ?
C15B C20B 1.64(4) . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C22A 1.41(4) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.479(18) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22A C23A 1.511(19) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C22B C23B 1.520(18) . ?
C23A H23A 0.9700 . ?
C23A H23B 0.9700 . ?
C23A C24A 1.57(5) . ?
C23B H23C 0.9700 . ?
C23B H23D 0.9700 . ?
C23B C24B 1.37(3) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C26A C27A 1.4200 . ?
C26A C30A 1.4200 . ?
C26A C31A 1.5095 . ?
C27A C28A 1.4200 . ?
C27A C32A 1.5095 . ?
C28A C29A 1.4200 . ?
C28A C33A 1.5095 . ?
C29A C30A 1.4200 . ?
C29A C34A 1.5095 . ?
C30A C35A 1.5095 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C26B C27B 1.4200 . ?
C26B C30B 1.4200 . ?
C26B C31B 1.5095 . ?
C27B C28B 1.4200 . ?
C27B C32B 1.5095 . ?
C28B C29B 1.4200 . ?
C28B C33B 1.5095 . ?
C29B C30B 1.4200 . ?
C29B C34B 1.5095 . ?
C30B C35B 1.5095 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36A C37A 1.4200 . ?
C36A C40A 1.4200 . ?
C36A C41A 1.5095 . ?
C37A C38A 1.4200 . ?
C37A C42A 1.5095 . ?
C38A C39A 1.4200 . ?
C38A C43A 1.5095 . ?
C39A C40A 1.4200 . ?
C39A C44A 1.5095 . ?
C40A C45A 1.5095 . ?
C41A H41A 0.9600 . ?
C41A H41B 0.9600 . ?
C41A H41C 0.9600 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C43A H43A 0.9600 . ?
C43A H43B 0.9600 . ?
C43A H43C 0.9600 . ?
C44A H44A 0.9600 . ?
C44A H44B 0.9600 . ?
C44A H44C 0.9600 . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C36B C37B 1.51(3) . ?
C36B C40B 1.38(2) . ?
C36B C41B 1.48(3) . ?
C37B C38B 1.35(3) . ?
C37B C42B 1.58(3) . ?
C38B C39B 1.31(3) . ?
C38B C43B 1.47(3) . ?
C39B C40B 1.40(2) . ?
C39B C44B 1.59(3) . ?
C40B C45B 1.53(3) . ?
C41B H41D 0.9600 . ?
C41B H41E 0.9600 . ?
C41B H41F 0.9600 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?
C43B H43D 0.9600 . ?
C43B H43E 0.9600 . ?
C43B H43F 0.9600 . ?
C44B H44D 0.9600 . ?
C44B H44E 0.9600 . ?
C44B H44F 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A Sm1 C26A 83.8(3) . . ?
O3A Sm1 C27A 101.7(3) . . ?
O3A Sm1 C28A 131.4(3) . . ?
O3A Sm1 C36A 85.4(3) . . ?
O3A Sm1 C40A 89.5(3) . . ?
C26A Sm1 C28A 50.05(10) . . ?
C27A Sm1 C26A 30.50(7) . . ?
C27A Sm1 C28A 30.50(7) . . ?
C27A Sm1 C36A 145.1(2) . . ?
C27A Sm1 C40A 114.6(2) . . ?
C26B Sm1 C39B 143.6(4) . . ?
C26B Sm1 C40B 161.3(4) . . ?
C36A Sm1 C26A 165.4(2) . . ?
C36A Sm1 C28A 136.2(2) . . ?
C40A Sm1 C26A 139.4(2) . . ?
C40A Sm1 C28A 114.5(2) . . ?
C40A Sm1 C36A 30.61(9) . . ?
C36B Sm1 C26B 166.6(4) . . ?
C36B Sm1 C39B 49.5(5) . . ?
C36B Sm1 C40B 29.8(5) . . ?
C37B Sm1 C26B 146.3(5) . . ?
C37B Sm1 C36B 33.1(5) . . ?
C37B Sm1 C38B 29.8(6) . . ?
C37B Sm1 C39B 47.5(5) . . ?
C37B Sm1 C40B 50.2(5) . . ?
C38B Sm1 C26B 136.0(5) . . ?
C38B Sm1 C36B 52.2(5) . . ?
C38B Sm1 C39B 28.4(6) . . ?
C38B Sm1 C40B 50.1(5) . . ?
C39B Sm1 C40B 30.1(5) . . ?
O1 Sm2 C1A 101.9(2) . . ?
O1 Sm2 C2A 129.0(2) . . ?
O1 Sm2 C3A 117.3(2) . . ?
O1 Sm2 C4B 80.0(4) . . ?
O1 Sm2 C5B 90.7(4) . . ?
O1 Sm2 C14A 123.8(2) . . ?
O1 Sm2 C11B 109.7(5) . . ?
O1 Sm2 C12B 85.3(4) . . ?
O1 Sm2 C13B 91.3(5) . . ?
O1 Sm2 C14B 121.4(4) . . ?
O2 Sm2 O1 87.7(2) . . ?
O2 Sm2 C1A 79.5(2) . . ?
O2 Sm2 C2A 96.2(2) . . ?
O2 Sm2 C3A 126.6(2) . . ?
O2 Sm2 C4B 112.5(5) . . ?
O2 Sm2 C5B 86.6(4) . . ?
O2 Sm2 C14A 113.7(2) . . ?
O2 Sm2 C11B 78.0(5) . . ?
O2 Sm2 C12B 95.3(5) . . ?
O2 Sm2 C13B 124.1(6) . . ?
O2 Sm2 C14B 124.1(5) . . ?
C1A Sm2 C3A 50.73(10) . . ?
C1A Sm2 C14A 131.8(2) . . ?
C2A Sm2 C1A 31.14(8) . . ?
C2A Sm2 C3A 30.85(8) . . ?
C2A Sm2 C14A 100.9(2) . . ?
C3A Sm2 C14A 91.44(19) . . ?
C4B Sm2 C5B 28.7(5) . . ?
C4B Sm2 C14B 118.5(6) . . ?
C5B Sm2 C14B 133.3(5) . . ?
C11B Sm2 C4B 166.5(7) . . ?
C11B Sm2 C5B 153.6(5) . . ?
C11B Sm2 C14B 48.7(7) . . ?
C12B Sm2 C4B 147.7(6) . . ?
C12B Sm2 C5B 175.5(5) . . ?
C12B Sm2 C11B 30.9(6) . . ?
C12B Sm2 C14B 48.3(6) . . ?
C13B Sm2 C4B 122.3(7) . . ?
C13B Sm2 C5B 149.3(7) . . ?
C13B Sm2 C11B 50.1(6) . . ?
C13B Sm2 C12B 29.1(7) . . ?
C13B Sm2 C14B 30.4(6) . . ?
C25 S1A Sm1 82.5(3) . . ?
C25 S1B Sm1 81.0(2) . . ?
C21A O1 Sm2 116.1(13) . . ?
C21A O1 C24A 114.9(17) . . ?
C21B O1 Sm2 122.7(9) . . ?
C24A O1 Sm2 128.9(11) . . ?
C24B O1 Sm2 133.2(9) . . ?
C24B O1 C21B 104.1(11) . . ?
C25 O2 Sm2 174.5(5) . . ?
C25 O3A Sm1 97.8(7) . . ?
C25 O3B Sm1 88.0(9) . . ?
C2A C1A Sm2 73.3(2) . . ?
C2A C1A C6A 126.0 . . ?
C5A C1A Sm2 78.3(2) . . ?
C5A C1A C2A 108.0 . . ?
C5A C1A C6A 126.0 . . ?
C6A C1A Sm2 114.6(2) . . ?
C1A C2A Sm2 75.6(2) . . ?
C1A C2A C3A 108.0 . . ?
C1A C2A C7A 126.0 . . ?
C3A C2A Sm2 77.4(2) . . ?
C3A C2A C7A 126.0 . . ?
C7A C2A Sm2 113.4(2) . . ?
C2A C3A Sm2 71.7(2) . . ?
C2A C3A C8A 126.0 . . ?
C4A C3A Sm2 77.9(2) . . ?
C4A C3A C2A 108.0 . . ?
C4A C3A C8A 126.0 . . ?
C8A C3A Sm2 116.5(2) . . ?
C3A C4A Sm2 72.1(2) . . ?
C3A C4A C5A 108.0 . . ?
C3A C4A C9A 126.0 . . ?
C5A C4A Sm2 74.1(2) . . ?
C5A C4A C9A 126.0 . . ?
C9A C4A Sm2 119.6(2) . . ?
C1A C5A Sm2 71.3(2) . . ?
C1A C5A C4A 108.0 . . ?
C1A C5A C10A 126.0 . . ?
C4A C5A Sm2 76.1(2) . . ?
C4A C5A C10A 126.0 . . ?
C10A C5A Sm2 118.5(2) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2B C1B Sm2 75.1(9) . . ?
C2B C1B C6B 117.6(16) . . ?
C5B C1B Sm2 74.7(9) . . ?
C5B C1B C2B 104.9(14) . . ?
C5B C1B C6B 137.4(18) . . ?
C6B C1B Sm2 116.9(12) . . ?
C1B C2B Sm2 73.7(9) . . ?
C1B C2B C7B 128.2(17) . . ?
C3B C2B Sm2 76.8(10) . . ?
C3B C2B C1B 106.8(14) . . ?
C3B C2B C7B 122.9(18) . . ?
C7B C2B Sm2 127.9(13) . . ?
C2B C3B Sm2 74.1(10) . . ?
C2B C3B C4B 107.3(16) . . ?
C2B C3B C8B 131(2) . . ?
C4B C3B Sm2 72.1(11) . . ?
C4B C3B C8B 122(2) . . ?
C8B C3B Sm2 124.6(16) . . ?
C3B C4B Sm2 78.4(11) . . ?
C3B C4B C9B 127(2) . . ?
C5B C4B Sm2 75.7(11) . . ?
C5B C4B C3B 108.1(17) . . ?
C5B C4B C9B 124(2) . . ?
C9B C4B Sm2 123.4(17) . . ?
C1B C5B Sm2 76.7(9) . . ?
C1B C5B C4B 112.7(16) . . ?
C1B C5B C10B 115.9(18) . . ?
C4B C5B Sm2 75.5(10) . . ?
C4B C5B C10B 131.3(19) . . ?
C10B C5B Sm2 117.5(15) . . ?
C1B C6B H6BA 109.5 . . ?
C1B C6B H6BB 109.5 . . ?
C1B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12A C11A Sm2 75.3(2) . . ?
C12A C11A C16A 126.0 . . ?
C15A C11A Sm2 73.4(2) . . ?
C15A C11A C12A 108.0 . . ?
C15A C11A C16A 126.0 . . ?
C16A C11A Sm2 117.3(2) . . ?
C11A C12A Sm2 75.0(2) . . ?
C11A C12A C13A 108.0 . . ?
C11A C12A C17A 126.0 . . ?
C13A C12A Sm2 73.6(2) . . ?
C13A C12A C17A 126.0 . . ?
C17A C12A Sm2 117.4(2) . . ?
C12A C13A Sm2 76.6(2) . . ?
C12A C13A C18A 126.0 . . ?
C14A C13A Sm2 73.8(2) . . ?
C14A C13A C12A 108.0 . . ?
C14A C13A C18A 126.0 . . ?
C18A C13A Sm2 115.8(2) . . ?
C13A C14A Sm2 76.0(2) . . ?
C13A C14A C15A 108.0 . . ?
C13A C14A C19A 126.0 . . ?
C15A C14A Sm2 75.7(2) . . ?
C15A C14A C19A 126.0 . . ?
C19A C14A Sm2 114.5(2) . . ?
C11A C15A Sm2 76.7(2) . . ?
C11A C15A C14A 108.0 . . ?
C11A C15A C20A 126.0 . . ?
C14A C15A Sm2 74.0(2) . . ?
C14A C15A C20A 126.0 . . ?
C20A C15A Sm2 115.5(2) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C19A H19A 109.5 . . ?
C14A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C15A C20A H20A 109.5 . . ?
C15A C20A H20B 109.5 . . ?
C15A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C12B C11B Sm2 72.5(10) . . ?
C12B C11B C16B 128(2) . . ?
C15B C11B Sm2 77.7(11) . . ?
C15B C11B C12B 106.5(18) . . ?
C15B C11B C16B 125(2) . . ?
C16B C11B Sm2 120.1(17) . . ?
C11B C12B Sm2 76.7(10) . . ?
C11B C12B C17B 128(2) . . ?
C13B C12B Sm2 75.3(11) . . ?
C13B C12B C11B 110.6(18) . . ?
C13B C12B C17B 121(2) . . ?
C17B C12B Sm2 115.6(16) . . ?
C12B C13B Sm2 75.5(12) . . ?
C12B C13B C14B 106.7(18) . . ?
C12B C13B C18B 143(2) . . ?
C14B C13B Sm2 78.0(11) . . ?
C14B C13B C18B 110(2) . . ?
C18B C13B Sm2 114.8(13) . . ?
C13B C14B Sm2 71.6(11) . . ?
C13B C14B C19B 129(2) . . ?
C15B C14B Sm2 76.0(10) . . ?
C15B C14B C13B 107.6(19) . . ?
C15B C14B C19B 122.0(18) . . ?
C19B C14B Sm2 130.0(15) . . ?
C11B C15B Sm2 73.7(11) . . ?
C11B C15B C14B 108.6(17) . . ?
C11B C15B C20B 126(2) . . ?
C14B C15B Sm2 74.1(10) . . ?
C14B C15B C20B 126(2) . . ?
C20B C15B Sm2 119.1(15) . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C14B C19B H19D 109.5 . . ?
C14B C19B H19E 109.5 . . ?
C14B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15B C20B H20D 109.5 . . ?
C15B C20B H20E 109.5 . . ?
C15B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
O1 C21A H21A 109.4 . . ?
O1 C21A H21B 109.4 . . ?
O1 C21A C22A 111(2) . . ?
H21A C21A H21B 108.0 . . ?
C22A C21A H21A 109.4 . . ?
C22A C21A H21B 109.4 . . ?
O1 C21B H21C 111.4 . . ?
O1 C21B H21D 111.4 . . ?
H21C C21B H21D 109.3 . . ?
C22B C21B O1 101.7(19) . . ?
C22B C21B H21C 111.4 . . ?
C22B C21B H21D 111.4 . . ?
C21A C22A H22A 111.0 . . ?
C21A C22A H22B 111.0 . . ?
C21A C22A C23A 104(3) . . ?
H22A C22A H22B 109.0 . . ?
C23A C22A H22A 111.0 . . ?
C23A C22A H22B 111.0 . . ?
C21B C22B H22C 110.9 . . ?
C21B C22B H22D 110.9 . . ?
C21B C22B C23B 104(2) . . ?
H22C C22B H22D 108.9 . . ?
C23B C22B H22C 110.9 . . ?
C23B C22B H22D 110.9 . . ?
C22A C23A H23A 110.0 . . ?
C22A C23A H23B 110.0 . . ?
C22A C23A C24A 109(3) . . ?
H23A C23A H23B 108.4 . . ?
C24A C23A H23A 110.0 . . ?
C24A C23A H23B 110.0 . . ?
C22B C23B H23C 111.1 . . ?
C22B C23B H23D 111.1 . . ?
H23C C23B H23D 109.0 . . ?
C24B C23B C22B 103(2) . . ?
C24B C23B H23C 111.1 . . ?
C24B C23B H23D 111.1 . . ?
O1 C24A C23A 98(2) . . ?
O1 C24A H24A 112.1 . . ?
O1 C24A H24B 112.1 . . ?
C23A C24A H24A 112.1 . . ?
C23A C24A H24B 112.1 . . ?
H24A C24A H24B 109.8 . . ?
O1 C24B H24C 110.0 . . ?
O1 C24B H24D 110.0 . . ?
C23B C24B O1 108.5(17) . . ?
C23B C24B H24C 110.0 . . ?
C23B C24B H24D 110.0 . . ?
H24C C24B H24D 108.4 . . ?
O2 C25 S1A 120.8(6) . . ?
O2 C25 S1B 113.3(5) . . ?
O2 C25 O3A 120.1(8) . . ?
O2 C25 O3B 118.8(10) . . ?
O3A C25 S1A 119.1(7) . . ?
O3B C25 S1B 127.9(10) . . ?
C27A C26A Sm1 73.4(2) . . ?
C27A C26A C30A 108.0 . . ?
C27A C26A C31A 126.0 . . ?
C30A C26A Sm1 77.1(2) . . ?
C30A C26A C31A 126.0 . . ?
C31A C26A Sm1 115.6(2) . . ?
C26A C27A Sm1 76.1(2) . . ?
C26A C27A C32A 126.0 . . ?
C28A C27A Sm1 76.1(2) . . ?
C28A C27A C26A 108.0 . . ?
C28A C27A C32A 126.0 . . ?
C32A C27A Sm1 114.2(2) . . ?
C27A C28A Sm1 73.4(2) . . ?
C27A C28A C33A 126.0 . . ?
C29A C28A Sm1 77.1(2) . . ?
C29A C28A C27A 108.0 . . ?
C29A C28A C33A 126.0 . . ?
C33A C28A Sm1 115.6(2) . . ?
C28A C29A Sm1 72.9(2) . . ?
C28A C29A C30A 108.0 . . ?
C28A C29A C34A 126.0 . . ?
C30A C29A Sm1 75.1(2) . . ?
C30A C29A C34A 126.0 . . ?
C34A C29A Sm1 117.9(2) . . ?
C26A C30A Sm1 72.9(2) . . ?
C26A C30A C35A 126.0 . . ?
C29A C30A Sm1 75.2(2) . . ?
C29A C30A C26A 108.0 . . ?
C29A C30A C35A 126.0 . . ?
C35A C30A Sm1 117.9(2) . . ?
C26A C31A H31A 109.5 . . ?
C26A C31A H31B 109.5 . . ?
C26A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C27A C32A H32A 109.5 . . ?
C27A C32A H32B 109.5 . . ?
C27A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C28A C33A H33A 109.5 . . ?
C28A C33A H33B 109.5 . . ?
C28A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C29A C34A H34A 109.5 . . ?
C29A C34A H34B 109.5 . . ?
C29A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C30A C35A H35A 109.5 . . ?
C30A C35A H35B 109.5 . . ?
C30A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C27B C26B Sm1 77.1(5) . . ?
C27B C26B C31B 126.0 . . ?
C30B C26B Sm1 75.7(4) . . ?
C30B C26B C27B 108.0 . . ?
C30B C26B C31B 126.0 . . ?
C31B C26B Sm1 113.6(4) . . ?
C26B C27B Sm1 72.7(5) . . ?
C26B C27B C28B 108.0 . . ?
C26B C27B C32B 126.0 . . ?
C28B C27B Sm1 77.4(4) . . ?
C28B C27B C32B 126.0 . . ?
C32B C27B Sm1 116.0(4) . . ?
C27B C28B Sm1 73.0(4) . . ?
C27B C28B C29B 108.0 . . ?
C27B C28B C33B 126.0 . . ?
C29B C28B Sm1 74.5(4) . . ?
C29B C28B C33B 126.0 . . ?
C33B C28B Sm1 118.4(4) . . ?
C28B C29B Sm1 76.1(4) . . ?
C28B C29B C34B 126.0 . . ?
C30B C29B Sm1 72.4(5) . . ?
C30B C29B C28B 108.0 . . ?
C30B C29B C34B 126.0 . . ?
C34B C29B Sm1 117.5(4) . . ?
C26B C30B Sm1 73.9(4) . . ?
C26B C30B C35B 126.0 . . ?
C29B C30B Sm1 77.8(5) . . ?
C29B C30B C26B 108.0 . . ?
C29B C30B C35B 126.0 . . ?
C35B C30B Sm1 114.5(4) . . ?
C26B C31B H31D 109.5 . . ?
C26B C31B H31E 109.5 . . ?
C26B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C27B C32B H32D 109.5 . . ?
C27B C32B H32E 109.5 . . ?
C27B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C28B C33B H33D 109.5 . . ?
C28B C33B H33E 109.5 . . ?
C28B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C29B C34B H34D 109.5 . . ?
C29B C34B H34E 109.5 . . ?
C29B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C30B C35B H35D 109.5 . . ?
C30B C35B H35E 109.5 . . ?
C30B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37A C36A Sm1 77.0(3) . . ?
C37A C36A C41A 126.0 . . ?
C40A C36A Sm1 74.5(3) . . ?
C40A C36A C37A 108.0 . . ?
C40A C36A C41A 126.0 . . ?
C41A C36A Sm1 114.8(3) . . ?
C36A C37A Sm1 72.8(3) . . ?
C36A C37A C42A 126.0 . . ?
C38A C37A Sm1 76.2(3) . . ?
C38A C37A C36A 108.0 . . ?
C38A C37A C42A 126.0 . . ?
C42A C37A Sm1 117.1(3) . . ?
C37A C38A Sm1 74.0(3) . . ?
C37A C38A C43A 126.0 . . ?
C39A C38A Sm1 73.7(3) . . ?
C39A C38A C37A 108.0 . . ?
C39A C38A C43A 126.0 . . ?
C43A C38A Sm1 118.3(3) . . ?
C38A C39A Sm1 76.5(3) . . ?
C38A C39A C40A 108.0 . . ?
C38A C39A C44A 126.0 . . ?
C40A C39A Sm1 72.9(3) . . ?
C40A C39A C44A 126.0 . . ?
C44A C39A Sm1 116.7(3) . . ?
C36A C40A Sm1 74.9(3) . . ?
C36A C40A C45A 126.0 . . ?
C39A C40A Sm1 76.8(3) . . ?
C39A C40A C36A 108.0 . . ?
C39A C40A C45A 126.0 . . ?
C45A C40A Sm1 114.5(3) . . ?
C36A C41A H41A 109.5 . . ?
C36A C41A H41B 109.5 . . ?
C36A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C37A C42A H42A 109.5 . . ?
C37A C42A H42B 109.5 . . ?
C37A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C38A C43A H43A 109.5 . . ?
C38A C43A H43B 109.5 . . ?
C38A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C39A C44A H44A 109.5 . . ?
C39A C44A H44B 109.5 . . ?
C39A C44A H44C 109.5 . . ?
H44A C44A H44B 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C40A C45A H45A 109.5 . . ?
C40A C45A H45B 109.5 . . ?
C40A C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C37B C36B Sm1 71.1(9) . . ?
C40B C36B Sm1 76.4(8) . . ?
C40B C36B C37B 102.7(13) . . ?
C40B C36B C41B 125.2(17) . . ?
C41B C36B Sm1 125.7(14) . . ?
C41B C36B C37B 130.9(18) . . ?
C36B C37B Sm1 75.8(9) . . ?
C36B C37B C42B 123.5(19) . . ?
C38B C37B Sm1 76.1(11) . . ?
C38B C37B C36B 109.5(16) . . ?
C38B C37B C42B 127(2) . . ?
C42B C37B Sm1 115.4(14) . . ?
C37B C38B Sm1 74.0(12) . . ?
C37B C38B C43B 128(2) . . ?
C39B C38B Sm1 78.5(11) . . ?
C39B C38B C37B 107.2(18) . . ?
C39B C38B C43B 122(2) . . ?
C43B C38B Sm1 128.4(15) . . ?
C38B C39B Sm1 73.1(11) . . ?
C38B C39B C40B 112.9(15) . . ?
C38B C39B C44B 123.1(19) . . ?
C40B C39B Sm1 75.2(9) . . ?
C40B C39B C44B 123.9(17) . . ?
C44B C39B Sm1 122.5(13) . . ?
C36B C40B Sm1 73.8(8) . . ?
C36B C40B C39B 107.5(13) . . ?
C36B C40B C45B 133.9(17) . . ?
C39B C40B Sm1 74.6(8) . . ?
C39B C40B C45B 118.3(16) . . ?
C45B C40B Sm1 121.6(13) . . ?
C36B C41B H41D 109.5 . . ?
C36B C41B H41E 109.5 . . ?
C36B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C37B C42B H42D 109.5 . . ?
C37B C42B H42E 109.5 . . ?
C37B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C38B C43B H43D 109.5 . . ?
C38B C43B H43E 109.5 . . ?
C38B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C39B C44B H44D 109.5 . . ?
C39B C44B H44E 109.5 . . ?
C39B C44B H44F 109.5 . . ?
H44D C44B H44E 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C40B C45B H45D 109.5 . . ?
C40B C45B H45E 109.5 . . ?
C40B C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 S1A C25 O2 -177.7(6) . . . . ?
Sm1 S1A C25 O3A 2.2(8) . . . . ?
Sm1 S1B C25 O2 177.8(5) . . . . ?
Sm1 S1B C25 O3B -3.6(12) . . . . ?
Sm1 O3A C25 S1A -2.4(9) . . . . ?
Sm1 O3A C25 O2 177.6(5) . . . . ?
Sm1 O3B C25 S1B 3.5(12) . . . . ?
Sm1 O3B C25 O2 -177.9(6) . . . . ?
Sm1 C26A C27A C28A -70.0(2) . . . . ?
Sm1 C26A C27A C32A 110.0(2) . . . . ?
Sm1 C26A C30A C29A 67.6(2) . . . . ?
Sm1 C26A C30A C35A -112.4(2) . . . . ?
Sm1 C27A C28A C29A -70.0(2) . . . . ?
Sm1 C27A C28A C33A 110.0(2) . . . . ?
Sm1 C28A C29A C30A -67.5(2) . . . . ?
Sm1 C28A C29A C34A 112.5(2) . . . . ?
Sm1 C29A C30A C26A -66.1(2) . . . . ?
Sm1 C29A C30A C35A 113.9(2) . . . . ?
Sm1 C26B C27B C28B -70.0(4) . . . . ?
Sm1 C26B C27B C32B 110.0(4) . . . . ?
Sm1 C26B C30B C29B 71.0(5) . . . . ?
Sm1 C26B C30B C35B -109.0(5) . . . . ?
Sm1 C27B C28B C29B -66.9(5) . . . . ?
Sm1 C27B C28B C33B 113.1(5) . . . . ?
Sm1 C28B C29B C30B -65.9(4) . . . . ?
Sm1 C28B C29B C34B 114.1(4) . . . . ?
Sm1 C29B C30B C26B -68.4(4) . . . . ?
Sm1 C29B C30B C35B 111.6(4) . . . . ?
Sm1 C36A C37A C38A -68.7(3) . . . . ?
Sm1 C36A C37A C42A 111.3(3) . . . . ?
Sm1 C36A C40A C39A 70.4(3) . . . . ?
Sm1 C36A C40A C45A -109.6(3) . . . . ?
Sm1 C37A C38A C39A -66.4(3) . . . . ?
Sm1 C37A C38A C43A 113.6(3) . . . . ?
Sm1 C38A C39A C40A -66.6(3) . . . . ?
Sm1 C38A C39A C44A 113.4(3) . . . . ?
Sm1 C39A C40A C36A -69.1(3) . . . . ?
Sm1 C39A C40A C45A 110.9(3) . . . . ?
Sm1 C36B C37B C38B -69.4(14) . . . . ?
Sm1 C36B C37B C42B 111.3(19) . . . . ?
Sm1 C36B C40B C39B 67.6(10) . . . . ?
Sm1 C36B C40B C45B -119(2) . . . . ?
Sm1 C37B C38B C39B -72.2(14) . . . . ?
Sm1 C37B C38B C43B 127(2) . . . . ?
Sm1 C38B C39B C40B -65.4(12) . . . . ?
Sm1 C38B C39B C44B 118.2(18) . . . . ?
Sm1 C39B C40B C36B -67.1(10) . . . . ?
Sm1 C39B C40B C45B 118.0(16) . . . . ?
Sm2 O1 C21A C22A 173(2) . . . . ?
Sm2 O1 C21B C22B 164.3(17) . . . . ?
Sm2 O1 C24A C23A -163.9(19) . . . . ?
Sm2 O1 C24B C23B 168.6(15) . . . . ?
Sm2 C1A C2A C3A -71.4(2) . . . . ?
Sm2 C1A C2A C7A 108.6(2) . . . . ?
Sm2 C1A C5A C4A 67.9(2) . . . . ?
Sm2 C1A C5A C10A -112.1(2) . . . . ?
Sm2 C2A C3A C4A -70.1(2) . . . . ?
Sm2 C2A C3A C8A 109.9(2) . . . . ?
Sm2 C3A C4A C5A -66.0(2) . . . . ?
Sm2 C3A C4A C9A 114.0(2) . . . . ?
Sm2 C4A C5A C1A -64.7(2) . . . . ?
Sm2 C4A C5A C10A 115.3(2) . . . . ?
Sm2 C1B C2B C3B -70.3(12) . . . . ?
Sm2 C1B C2B C7B 125.8(19) . . . . ?
Sm2 C1B C5B C4B 67.9(14) . . . . ?
Sm2 C1B C5B C10B -114.4(18) . . . . ?
Sm2 C2B C3B C4B -65.0(13) . . . . ?
Sm2 C2B C3B C8B 122(2) . . . . ?
Sm2 C3B C4B C5B -70.6(13) . . . . ?
Sm2 C3B C4B C9B 123(2) . . . . ?
Sm2 C4B C5B C1B -68.6(13) . . . . ?
Sm2 C4B C5B C10B 114(2) . . . . ?
Sm2 C11A C12A C13A -66.7(2) . . . . ?
Sm2 C11A C12A C17A 113.3(2) . . . . ?
Sm2 C11A C15A C14A 68.0(2) . . . . ?
Sm2 C11A C15A C20A -112.0(2) . . . . ?
Sm2 C12A C13A C14A -67.7(2) . . . . ?
Sm2 C12A C13A C18A 112.3(2) . . . . ?
Sm2 C13A C14A C15A -69.6(2) . . . . ?
Sm2 C13A C14A C19A 110.4(2) . . . . ?
Sm2 C14A C15A C11A -69.8(2) . . . . ?
Sm2 C14A C15A C20A 110.2(2) . . . . ?
Sm2 C11B C12B C13B -68.5(14) . . . . ?
Sm2 C11B C12B C17B 112(2) . . . . ?
Sm2 C11B C15B C14B 66.5(13) . . . . ?
Sm2 C11B C15B C20B -114(2) . . . . ?
Sm2 C12B C13B C14B -72.4(13) . . . . ?
Sm2 C12B C13B C18B 112(3) . . . . ?
Sm2 C13B C14B C15B -68.2(13) . . . . ?
Sm2 C13B C14B C19B 127(2) . . . . ?
Sm2 C14B C15B C11B -66.2(14) . . . . ?
Sm2 C14B C15B C20B 115(2) . . . . ?
O1 C21A C22A C23A -7(4) . . . . ?
O1 C21B C22B C23B 36(3) . . . . ?
C1A C2A C3A Sm2 70.1(2) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C8A 180.0 . . . . ?
C2A C1A C5A Sm2 -67.9(2) . . . . ?
C2A C1A C5A C4A 0.0 . . . . ?
C2A C1A C5A C10A 180.0 . . . . ?
C2A C3A C4A Sm2 66.0(2) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C9A 180.0 . . . . ?
C3A C4A C5A Sm2 64.7(2) . . . . ?
C3A C4A C5A C1A 0.0 . . . . ?
C3A C4A C5A C10A 180.0 . . . . ?
C5A C1A C2A Sm2 71.4(2) . . . . ?
C5A C1A C2A C3A 0.0 . . . . ?
C5A C1A C2A C7A 180.0 . . . . ?
C6A C1A C2A Sm2 -108.6(2) . . . . ?
C6A C1A C2A C3A 180.0 . . . . ?
C6A C1A C2A C7A 0.0 . . . . ?
C6A C1A C5A Sm2 112.1(2) . . . . ?
C6A C1A C5A C4A 180.0 . . . . ?
C6A C1A C5A C10A 0.0 . . . . ?
C7A C2A C3A Sm2 -109.9(2) . . . . ?
C7A C2A C3A C4A 180.0 . . . . ?
C7A C2A C3A C8A 0.0 . . . . ?
C8A C3A C4A Sm2 -114.0(2) . . . . ?
C8A C3A C4A C5A 180.0 . . . . ?
C8A C3A C4A C9A 0.0 . . . . ?
C9A C4A C5A Sm2 -115.3(2) . . . . ?
C9A C4A C5A C1A 180.0 . . . . ?
C9A C4A C5A C10A 0.0 . . . . ?
C1B C2B C3B Sm2 68.2(11) . . . . ?
C1B C2B C3B C4B 3.2(19) . . . . ?
C1B C2B C3B C8B -170(2) . . . . ?
C2B C1B C5B Sm2 -69.6(11) . . . . ?
C2B C1B C5B C4B -2(2) . . . . ?
C2B C1B C5B C10B 176.0(18) . . . . ?
C2B C3B C4B Sm2 66.3(13) . . . . ?
C2B C3B C4B C5B -4(2) . . . . ?
C2B C3B C4B C9B -170(2) . . . . ?
C3B C4B C5B Sm2 72.4(13) . . . . ?
C3B C4B C5B C1B 4(2) . . . . ?
C3B C4B C5B C10B -173(2) . . . . ?
C5B C1B C2B Sm2 69.3(11) . . . . ?
C5B C1B C2B C3B -1.0(18) . . . . ?
C5B C1B C2B C7B -164.8(19) . . . . ?
C6B C1B C2B Sm2 -112.9(16) . . . . ?
C6B C1B C2B C3B 176.8(17) . . . . ?
C6B C1B C2B C7B 13(3) . . . . ?
C6B C1B C5B Sm2 113(2) . . . . ?
C6B C1B C5B C4B -179(2) . . . . ?
C6B C1B C5B C10B -1(3) . . . . ?
C7B C2B C3B Sm2 -126.9(18) . . . . ?
C7B C2B C3B C4B 168.1(19) . . . . ?
C7B C2B C3B C8B -5(3) . . . . ?
C8B C3B C4B Sm2 -120(2) . . . . ?
C8B C3B C4B C5B 169(2) . . . . ?
C8B C3B C4B C9B 3(3) . . . . ?
C9B C4B C5B Sm2 -121(2) . . . . ?
C9B C4B C5B C1B 171(2) . . . . ?
C9B C4B C5B C10B -7(4) . . . . ?
C11A C12A C13A Sm2 67.7(2) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C18A 180.0 . . . . ?
C12A C11A C15A Sm2 -68.0(2) . . . . ?
C12A C11A C15A C14A 0.0 . . . . ?
C12A C11A C15A C20A 180.0 . . . . ?
C12A C13A C14A Sm2 69.6(2) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C19A 180.0 . . . . ?
C13A C14A C15A Sm2 69.8(2) . . . . ?
C13A C14A C15A C11A 0.0 . . . . ?
C13A C14A C15A C20A 180.0 . . . . ?
C15A C11A C12A Sm2 66.7(2) . . . . ?
C15A C11A C12A C13A 0.0 . . . . ?
C15A C11A C12A C17A 180.0 . . . . ?
C16A C11A C12A Sm2 -113.3(2) . . . . ?
C16A C11A C12A C13A 180.0 . . . . ?
C16A C11A C12A C17A 0.0 . . . . ?
C16A C11A C15A Sm2 112.0(2) . . . . ?
C16A C11A C15A C14A 180.0 . . . . ?
C16A C11A C15A C20A 0.0 . . . . ?
C17A C12A C13A Sm2 -112.3(2) . . . . ?
C17A C12A C13A C14A 180.0 . . . . ?
C17A C12A C13A C18A 0.0 . . . . ?
C18A C13A C14A Sm2 -110.4(2) . . . . ?
C18A C13A C14A C15A 180.0 . . . . ?
C18A C13A C14A C19A 0.0 . . . . ?
C19A C14A C15A Sm2 -110.2(2) . . . . ?
C19A C14A C15A C11A 180.0 . . . . ?
C19A C14A C15A C20A 0.0 . . . . ?
C11B C12B C13B Sm2 69.4(13) . . . . ?
C11B C12B C13B C14B -3(2) . . . . ?
C11B C12B C13B C18B -179(3) . . . . ?
C12B C11B C15B Sm2 -67.3(12) . . . . ?
C12B C11B C15B C14B -1(2) . . . . ?
C12B C11B C15B C20B 178(2) . . . . ?
C12B C13B C14B Sm2 70.7(14) . . . . ?
C12B C13B C14B C15B 3(2) . . . . ?
C12B C13B C14B C19B -162(2) . . . . ?
C13B C14B C15B Sm2 65.2(13) . . . . ?
C13B C14B C15B C11B -1(2) . . . . ?
C13B C14B C15B C20B 180(2) . . . . ?
C15B C11B C12B Sm2 70.9(13) . . . . ?
C15B C11B C12B C13B 2(2) . . . . ?
C15B C11B C12B C17B -177(2) . . . . ?
C16B C11B C12B Sm2 -115(2) . . . . ?
C16B C11B C12B C13B 177(2) . . . . ?
C16B C11B C12B C17B -3(4) . . . . ?
C16B C11B C15B Sm2 118(2) . . . . ?
C16B C11B C15B C14B -175(2) . . . . ?
C16B C11B C15B C20B 4(4) . . . . ?
C17B C12B C13B Sm2 -111(2) . . . . ?
C17B C12B C13B C14B 176(2) . . . . ?
C17B C12B C13B C18B 1(4) . . . . ?
C18B C13B C14B Sm2 -112.2(15) . . . . ?
C18B C13B C14B C15B 179.6(17) . . . . ?
C18B C13B C14B C19B 15(3) . . . . ?
C19B C14B C15B Sm2 -129(2) . . . . ?
C19B C14B C15B C11B 165(2) . . . . ?
C19B C14B C15B C20B -14(3) . . . . ?
C21A O1 C24A C23A 15(3) . . . . ?
C21A C22A C23A C24A 16(5) . . . . ?
C21B O1 C24B C23B -10(2) . . . . ?
C21B C22B C23B C24B -44(4) . . . . ?
C22A C23A C24A O1 -18(4) . . . . ?
C22B C23B C24B O1 32(3) . . . . ?
C24A O1 C21A C22A -6(3) . . . . ?
C24B O1 C21B C22B -17(2) . . . . ?
C26A C27A C28A Sm1 70.0(2) . . . . ?
C26A C27A C28A C29A 0.0 . . . . ?
C26A C27A C28A C33A 180.0 . . . . ?
C27A C26A C30A Sm1 -67.6(2) . . . . ?
C27A C26A C30A C29A 0.0 . . . . ?
C27A C26A C30A C35A 180.0 . . . . ?
C27A C28A C29A Sm1 67.5(2) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C27A C28A C29A C34A 180.0 . . . . ?
C28A C29A C30A Sm1 66.1(2) . . . . ?
C28A C29A C30A C26A 0.0 . . . . ?
C28A C29A C30A C35A 180.0 . . . . ?
C30A C26A C27A Sm1 70.0(2) . . . . ?
C30A C26A C27A C28A 0.0 . . . . ?
C30A C26A C27A C32A 180.0 . . . . ?
C31A C26A C27A Sm1 -110.0(2) . . . . ?
C31A C26A C27A C28A 180.0 . . . . ?
C31A C26A C27A C32A 0.0 . . . . ?
C31A C26A C30A Sm1 112.4(2) . . . . ?
C31A C26A C30A C29A 180.0 . . . . ?
C31A C26A C30A C35A 0.0 . . . . ?
C32A C27A C28A Sm1 -110.0(2) . . . . ?
C32A C27A C28A C29A 180.0 . . . . ?
C32A C27A C28A C33A 0.0 . . . . ?
C33A C28A C29A Sm1 -112.5(2) . . . . ?
C33A C28A C29A C30A 180.0 . . . . ?
C33A C28A C29A C34A 0.0 . . . . ?
C34A C29A C30A Sm1 -113.9(2) . . . . ?
C34A C29A C30A C26A 180.0 . . . . ?
C34A C29A C30A C35A 0.0 . . . . ?
C26B C27B C28B Sm1 66.9(5) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C26B C27B C28B C33B 180.0 . . . . ?
C27B C26B C30B Sm1 -71.0(5) . . . . ?
C27B C26B C30B C29B 0.0 . . . . ?
C27B C26B C30B C35B 180.0 . . . . ?
C27B C28B C29B Sm1 65.9(4) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C27B C28B C29B C34B 180.0 . . . . ?
C28B C29B C30B Sm1 68.4(4) . . . . ?
C28B C29B C30B C26B 0.0 . . . . ?
C28B C29B C30B C35B 180.0 . . . . ?
C30B C26B C27B Sm1 70.0(4) . . . . ?
C30B C26B C27B C28B 0.0 . . . . ?
C30B C26B C27B C32B 180.0 . . . . ?
C31B C26B C27B Sm1 -110.0(4) . . . . ?
C31B C26B C27B C28B 180.0 . . . . ?
C31B C26B C27B C32B 0.0 . . . . ?
C31B C26B C30B Sm1 109.0(5) . . . . ?
C31B C26B C30B C29B 180.0 . . . . ?
C31B C26B C30B C35B 0.0 . . . . ?
C32B C27B C28B Sm1 -113.1(5) . . . . ?
C32B C27B C28B C29B 180.0 . . . . ?
C32B C27B C28B C33B 0.0 . . . . ?
C33B C28B C29B Sm1 -114.1(4) . . . . ?
C33B C28B C29B C30B 180.0 . . . . ?
C33B C28B C29B C34B 0.0 . . . . ?
C34B C29B C30B Sm1 -111.6(4) . . . . ?
C34B C29B C30B C26B 180.0 . . . . ?
C34B C29B C30B C35B 0.0 . . . . ?
C36A C37A C38A Sm1 66.4(3) . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C36A C37A C38A C43A 180.0 . . . . ?
C37A C36A C40A Sm1 -70.4(3) . . . . ?
C37A C36A C40A C39A 0.0 . . . . ?
C37A C36A C40A C45A 180.0 . . . . ?
C37A C38A C39A Sm1 66.6(3) . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C37A C38A C39A C44A 180.0 . . . . ?
C38A C39A C40A Sm1 69.1(3) . . . . ?
C38A C39A C40A C36A 0.0 . . . . ?
C38A C39A C40A C45A 180.0 . . . . ?
C40A C36A C37A Sm1 68.7(3) . . . . ?
C40A C36A C37A C38A 0.0 . . . . ?
C40A C36A C37A C42A 180.0 . . . . ?
C41A C36A C37A Sm1 -111.3(3) . . . . ?
C41A C36A C37A C38A 180.0 . . . . ?
C41A C36A C37A C42A 0.0 . . . . ?
C41A C36A C40A Sm1 109.6(3) . . . . ?
C41A C36A C40A C39A 180.0 . . . . ?
C41A C36A C40A C45A 0.0 . . . . ?
C42A C37A C38A Sm1 -113.6(3) . . . . ?
C42A C37A C38A C39A 180.0 . . . . ?
C42A C37A C38A C43A 0.0 . . . . ?
C43A C38A C39A Sm1 -113.4(3) . . . . ?
C43A C38A C39A C40A 180.0 . . . . ?
C43A C38A C39A C44A 0.0 . . . . ?
C44A C39A C40A Sm1 -110.9(3) . . . . ?
C44A C39A C40A C36A 180.0 . . . . ?
C44A C39A C40A C45A 0.0 . . . . ?
C36B C37B C38B Sm1 69.2(12) . . . . ?
C36B C37B C38B C39B -3(2) . . . . ?
C36B C37B C38B C43B -164(2) . . . . ?
C37B C36B C40B Sm1 -66.7(10) . . . . ?
C37B C36B C40B C39B 0.9(16) . . . . ?
C37B C36B C40B C45B 175(2) . . . . ?
C37B C38B C39B Sm1 69.1(14) . . . . ?
C37B C38B C39B C40B 4(2) . . . . ?
C37B C38B C39B C44B -172.7(19) . . . . ?
C38B C39B C40B Sm1 64.1(14) . . . . ?
C38B C39B C40B C36B -3.0(19) . . . . ?
C38B C39B C40B C45B -177.9(18) . . . . ?
C40B C36B C37B Sm1 70.6(10) . . . . ?
C40B C36B C37B C38B 1.2(19) . . . . ?
C40B C36B C37B C42B -178.1(19) . . . . ?
C41B C36B C37B Sm1 -121(2) . . . . ?
C41B C36B C37B C38B 169(2) . . . . ?
C41B C36B C37B C42B -10(3) . . . . ?
C41B C36B C40B Sm1 124.4(19) . . . . ?
C41B C36B C40B C39B -168.0(19) . . . . ?
C41B C36B C40B C45B 6(3) . . . . ?
C42B C37B C38B Sm1 -112(2) . . . . ?
C42B C37B C38B C39B 176(2) . . . . ?
C42B C37B C38B C43B 15(4) . . . . ?
C43B C38B C39B Sm1 -128(2) . . . . ?
C43B C38B C39B C40B 166.2(19) . . . . ?
C43B C38B C39B C44B -10(3) . . . . ?
C44B C39B C40B Sm1 -119.5(18) . . . . ?
C44B C39B C40B C36B 173.4(18) . . . . ?
C44B C39B C40B C45B -2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_3
_database_code_depnum_ccdc_archive 'CCDC 1441608'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H68 O2 S2 Sm2'
_chemical_formula_sum            'C45 H68 O2 S2 Sm2'
_chemical_formula_weight         1005.81
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.588(4)
_cell_length_b                   23.602(5)
_cell_length_c                   21.654(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.26(3)
_cell_angle_gamma                90
_cell_volume                     9072(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    19591
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      29.69
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  0.6500
_exptl_absorpt_correction_T_min  0.5731
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed & XShape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.392
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.1188
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39419
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.924
_diffrn_ambient_temperature      195.15
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7215
_reflns_number_total             17571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.704
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         17571
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      0.704
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0639
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C5 \\sim C10A \\sim C10B: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(C5) \\sim Ueq: with sigma of 0.7 and sigma for terminal atoms of 0.6
3. Others
 Fixed Sof: H44A(0.5) H44B(0.5) H44C(0.5) H44D(0.5) H41C(0.5) H41D(0.5)
 H41A(0.5) H41B(0.5) C27A(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C43A(0.5)
 H43A(0.5) H43B(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C28A(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C30A(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) C42A(0.5) H42A(0.5) H42B(0.5) C26A(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C19B(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
 C29B(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C11B(0.5) C16B(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) C15B(0.5) C18B(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C17B(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C8B(0.5) H8BA(0.5) H8BB(0.5) H8BC(0.5)
 C12B(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C13B(0.5) C14B(0.5) H82A(0.5)
 H82B(0.5) H82C(0.5) H82D(0.5) C59A(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
 C60A(0.5) H60A(0.5) H60B(0.5) H60C(0.5) C84B(0.5) H84A(0.5) H84B(0.5)
 C63B(0.5) C62B(0.5) C66B(0.5) C65B(0.5) C64B(0.5) C68B(0.5) H68A(0.5)
 H68B(0.5) H68C(0.5) C67B(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C71B(0.5)
 H71A(0.5) H71B(0.5) H71C(0.5) C70B(0.5) H70A(0.5) H70B(0.5) H70C(0.5)
 C69B(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C61B(0.5) H61A(0.5) H61B(0.5)
 H61C(0.5) C85B(0.5) H85A(0.5) H85B(0.5) C83B(0.5) H83A(0.5) H83B(0.5)
 C72B(0.5) C73B(0.5) C74B(0.5) C75B(0.5) C76B(0.5) C77B(0.5) H77A(0.5)
 H77B(0.5) H77C(0.5) C78B(0.5) H78A(0.5) H78B(0.5) H78C(0.5) C79B(0.5)
 H79A(0.5) H79B(0.5) H79C(0.5) C80B(0.5) H80A(0.5) H80B(0.5) H80C(0.5)
 C81B(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C57B(0.5) H57A(0.5) H57B(0.5)
 H57C(0.5) C58B(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C61A(0.5) H61D(0.5)
 H61E(0.5) H61F(0.5) C10B(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C85A(0.5)
 H85C(0.5) H85D(0.5) C57A(0.5) H57D(0.5) H57E(0.5) H57F(0.5) C58A(0.5)
 H58D(0.5) H58E(0.5) H58F(0.5) C27B(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
 C83A(0.5) H83C(0.5) H83D(0.5) C84A(0.5) H84C(0.5) H84D(0.5) C75A(0.5)
 C76A(0.5) C72A(0.5) C73A(0.5) C74A(0.5) C80A(0.5) H80D(0.5) H80E(0.5)
 H80F(0.5) C81A(0.5) H81D(0.5) H81E(0.5) H81F(0.5) C0AA(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5) C78A(0.5) H78D(0.5) H78E(0.5) H78F(0.5) C79A(0.5)
 H79D(0.5) H79E(0.5) H79F(0.5) C12A(0.5) C13A(0.5) C14A(0.5) C15A(0.5)
 C11A(0.5) C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C18A(0.5) H18D(0.5)
 H18E(0.5) H18F(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20A(0.5)
 H20D(0.5) H20E(0.5) H20F(0.5) C16A(0.5) H16D(0.5) H16E(0.5) H16F(0.5)
 C59B(0.5) H59D(0.5) H59E(0.5) H59F(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) H6BC(0.5)
 C42B(0.5) H42C(0.5) H42D(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C9A(0.5)
 H9AA(0.5) H9AB(0.5) H9AC(0.5) C63A(0.5) C62A(0.5) C66A(0.5) C65A(0.5)
 C64A(0.5) C68A(0.5) H68D(0.5) H68E(0.5) H68F(0.5) C67A(0.5) H67D(0.5)
 H67E(0.5) H67F(0.5) C71A(0.5) H71D(0.5) H71E(0.5) H71F(0.5) C70A(0.5)
 H70D(0.5) H70E(0.5) H70F(0.5) C69A(0.5) H69D(0.5) H69E(0.5) H69F(0.5) C8A(0.5)
 H8AA(0.5) H8AB(0.5) H8AC(0.5) C29A(0.5) H29D(0.5) H29E(0.5) H29F(0.5)
 C43B(0.5) H43C(0.5) H43D(0.5) C30B(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
 C26B(0.5) H26D(0.5) H26E(0.5) H26F(0.5) C60B(0.5) H60D(0.5) H60E(0.5)
 H60F(0.5) C28B(0.5) H28D(0.5) H28E(0.5) H28F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C44(H44C,H44D), C41(H41C,H41D), C41(H41A,H41B), C43A(H43A,
 H43B), C42A(H42A,H42B), C82(H82A,H82B), C82(H82C,H82D), C84B(H84A,H84B),
 C85B(H85A,H85B), C83B(H83A,H83B), C85A(H85C,H85D), C83A(H83C,H83D), C84A(H84C,
 H84D), C42B(H42C,H42D), C43B(H43C,H43D)
4.b Cp* refined as free rotating group:
 C63B(C62B,C66B,C65B,C64B,C68B,C67B,C71B,C70B,C69B), C72B(C73B,C74B,C75B,C76B,
 C77B,C78B,C79B,C80B,C81B), C75A(C76A,C72A,C73A,C74A,C80A,C81A,C0AA,C78A,C79A),
 C12A(C13A,C14A,C15A,C11A,C17A,C18A,C19A,C20A,C16A), C63A(C62A,C66A,C65A,C64A,
 C68A,C67A,C71A,C70A,C69A)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C36(H36A,H36B,
 H36C), C39(H39A,H39B,H39C), C27A(H27A,H27B,H27C), C6A(H6AA,H6AB,H6AC),
 C28A(H28A,H28B,H28C), C10A(H10A,H10B,H10C), C30A(H30A,H30B,H30C), C26A(H26A,
 H26B,H26C), C19B(H19A,H19B,H19C), C29B(H29A,H29B,H29C), C16B(H16A,H16B,H16C),
 C7B(H7BA,H7BB,H7BC), C18B(H18A,H18B,H18C), C20B(H20A,H20B,H20C), C17B(H17A,
 H17B,H17C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C52(H52A,H52B,H52C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C59A(H59A,H59B,H59C), C60A(H60A,H60B,H60C), C68B(H68A,H68B,H68C),
 C67B(H67A,H67B,H67C), C71B(H71A,H71B,H71C), C70B(H70A,H70B,H70C), C69B(H69A,
 H69B,H69C), C61B(H61A,H61B,H61C), C77B(H77A,H77B,H77C), C78B(H78A,H78B,H78C),
 C79B(H79A,H79B,H79C), C80B(H80A,H80B,H80C), C81B(H81A,H81B,H81C), C57B(H57A,
 H57B,H57C), C58B(H58A,H58B,H58C), C61A(H61D,H61E,H61F), C10B(H10D,H10E,H10F),
 C57A(H57D,H57E,H57F), C58A(H58D,H58E,H58F), C27B(H27D,H27E,H27F), C80A(H80D,
 H80E,H80F), C81A(H81D,H81E,H81F), C0AA(H0AA,H0AB,H0AC), C78A(H78D,H78E,H78F),
 C79A(H79D,H79E,H79F), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C20A(H20D,H20E,H20F), C16A(H16D,H16E,H16F), C59B(H59D,H59E,H59F),
 C6B(H6BA,H6BB,H6BC), C7A(H7AA,H7AB,H7AC), C9A(H9AA,H9AB,H9AC), C68A(H68D,H68E,
 H68F), C67A(H67D,H67E,H67F), C71A(H71D,H71E,H71F), C70A(H70D,H70E,H70F),
 C69A(H69D,H69E,H69F), C8A(H8AA,H8AB,H8AC), C29A(H29D,H29E,H29F), C30B(H30D,
 H30E,H30F), C26B(H26D,H26E,H26F), C60B(H60D,H60E,H60F), C28B(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   geom
_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
Sm1 Sm 0.61194(2) 0.63584(2) 0.40965(2) 0.02602(13) Uani 1 1 d . . . . .
Sm2 Sm 0.83644(2) 0.43907(3) 0.34238(2) 0.02867(13) Uani 1 1 d . . . . .
S2 S 0.69791(13) 0.49368(12) 0.31551(13) 0.0382(7) Uani 1 1 d . . . . .
S1 S 0.83107(14) 0.52961(13) 0.42511(13) 0.0395(7) Uani 1 1 d . . . . .
O1 O 0.6980(3) 0.5747(3) 0.3958(3) 0.0399(17) Uani 1 1 d . . . . .
O2 O 0.7030(3) 0.6626(3) 0.5117(3) 0.0393(19) Uani 1 1 d . . . . .
C40 C 0.6774(3) 0.3564(3) 0.3742(4) 0.0458(18) Uani 1 1 d . . . . .
H40A H 0.6527 0.3751 0.3329 0.069 Uiso 1 1 calc GR . . . .
H40B H 0.6679 0.3780 0.4096 0.069 Uiso 1 1 calc GR . . . .
H40C H 0.6573 0.3179 0.3738 0.069 Uiso 1 1 calc GR . . . .
C22 C 0.8958(5) 0.4302(4) 0.2442(4) 0.0358(19) Uani 1 1 d . . . . .
C35 C 0.7609(5) 0.3534(4) 0.3839(4) 0.035(2) Uani 1 1 d . . . . .
C44 C 0.7820(5) 0.6444(6) 0.5255(5) 0.059(3) Uani 1 1 d . . . . .
H44A H 0.7983 0.6460 0.4859 0.071 Uiso 0.5 1 calc R . P A 1
H44B H 0.7889 0.6054 0.5429 0.071 Uiso 0.5 1 calc R . P A 1
H44C H 0.8045 0.6582 0.4921 0.071 Uiso 0.5 1 calc R . P B 2
H44D H 0.7869 0.6027 0.5290 0.071 Uiso 0.5 1 calc R . P B 2
C3 C 0.5721(4) 0.7392(3) 0.3583(4) 0.0404(19) Uani 1 1 d . . . . .
C37 C 0.9631(4) 0.3709(4) 0.4791(3) 0.054(2) Uani 1 1 d . . . . .
H37A H 0.9838 0.4057 0.4664 0.080 Uiso 1 1 calc GR . . . .
H37B H 0.9973 0.3393 0.4795 0.080 Uiso 1 1 calc GR . . . .
H37C H 0.9574 0.3758 0.5223 0.080 Uiso 1 1 calc GR . . . .
C38 C 0.9343(4) 0.2956(3) 0.3518(4) 0.0467(19) Uani 1 1 d . . . . .
H38A H 0.9214 0.2958 0.3045 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.9354 0.2564 0.3671 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.9839 0.3129 0.3704 0.070 Uiso 1 1 calc GR . . . .
C21 C 0.8434(5) 0.4753(5) 0.2261(4) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.8699(4) 0.5202(4) 0.2670(4) 0.0355(18) Uani 1 1 d . . . . .
C34 C 0.7974(4) 0.3280(3) 0.3425(4) 0.0364(18) Uani 1 1 d . . . . .
C2 C 0.6510(4) 0.7415(3) 0.3821(3) 0.0328(15) Uani 1 1 d . . . . .
C41 C 0.6925(5) 0.6938(4) 0.5662(4) 0.049(2) Uani 1 1 d . . . . .
H41C H 0.6950 0.7350 0.5586 0.058 Uiso 0.5 1 calc R . P C 2
H41D H 0.6423 0.6851 0.5710 0.058 Uiso 0.5 1 calc R . P C 2
H41A H 0.6508 0.6778 0.5805 0.058 Uiso 0.5 1 calc R . P D 1
H41B H 0.6826 0.7344 0.5558 0.058 Uiso 0.5 1 calc R . P D 1
C45 C 0.6814(3) 0.7050(3) 0.3458(3) 0.0307(16) Uani 1 1 d . . . . .
C31 C 0.8167(5) 0.3728(4) 0.4390(4) 0.036(2) Uani 1 1 d . . . . .
C36 C 0.8019(4) 0.4017(3) 0.4958(3) 0.0443(17) Uani 1 1 d . . . . .
H36A H 0.8494 0.4160 0.5249 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.7796 0.3745 0.5191 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.7670 0.4333 0.4805 0.066 Uiso 1 1 calc GR . . . .
C24 C 0.9392(4) 0.5051(4) 0.3112(4) 0.039(2) Uani 1 1 d . . . . .
C5 C 0.6241(4) 0.6801(3) 0.2975(3) 0.0320(15) Uani 1 1 d . U . . .
C23 C 0.9563(4) 0.4508(4) 0.2978(4) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.5553(4) 0.7022(4) 0.3049(4) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.8873(4) 0.3588(4) 0.4314(4) 0.039(2) Uani 1 1 d . . . . .
C33 C 0.8750(5) 0.3292(4) 0.3728(5) 0.038(2) Uani 1 1 d . . . . .
C1 C 0.7375(5) 0.5376(5) 0.3812(5) 0.032(2) Uani 1 1 d . . . . .
C39 C 0.7586(4) 0.3000(3) 0.2779(3) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.7053 0.2937 0.2742 0.079 Uiso 1 1 calc GR . . . .
H39B H 0.7828 0.2635 0.2753 0.079 Uiso 1 1 calc GR . . . .
H39C H 0.7626 0.3246 0.2426 0.079 Uiso 1 1 calc GR . . . .
C27A C 0.9066(9) 0.3738(7) 0.2114(8) 0.039(4) Uiso 0.5 1 d . . P E 1
H27A H 0.9517 0.3544 0.2383 0.059 Uiso 0.5 1 calc GR . P E 1
H27B H 0.9126 0.3818 0.1688 0.059 Uiso 0.5 1 calc GR . P E 1
H27C H 0.8624 0.3496 0.2064 0.059 Uiso 0.5 1 calc GR . P E 1
C43A C 0.8262(10) 0.6874(9) 0.5764(9) 0.050(5) Uiso 0.5 1 d . . P F 1
H43A H 0.8276 0.7257 0.5580 0.060 Uiso 0.5 1 calc R . P F 1
H43B H 0.8780 0.6745 0.5990 0.060 Uiso 0.5 1 calc R . P F 1
C6A C 0.7655(15) 0.7010(13) 0.3575(13) 0.059(10) Uiso 0.5 1 d . . P G 1
H6AA H 0.7883 0.7385 0.3689 0.088 Uiso 0.5 1 calc GR . P G 1
H6AB H 0.7758 0.6875 0.3181 0.088 Uiso 0.5 1 calc GR . P G 1
H6AC H 0.7871 0.6745 0.3929 0.088 Uiso 0.5 1 calc GR . P G 1
C28A C 1.0307(10) 0.4292(8) 0.3341(9) 0.045(5) Uiso 0.5 1 d . . P H 1
H28A H 1.0393 0.4360 0.3803 0.067 Uiso 0.5 1 calc GR . P H 1
H28B H 1.0696 0.4488 0.3198 0.067 Uiso 0.5 1 calc GR . P H 1
H28C H 1.0331 0.3885 0.3263 0.067 Uiso 0.5 1 calc GR . P H 1
C10A C 0.6388(9) 0.6425(9) 0.2450(9) 0.040(3) Uiso 0.5 1 d . U P I 1
H10A H 0.6883 0.6515 0.2402 0.059 Uiso 0.5 1 calc GR . P I 1
H10B H 0.5997 0.6492 0.2039 0.059 Uiso 0.5 1 calc GR . P I 1
H10C H 0.6377 0.6026 0.2573 0.059 Uiso 0.5 1 calc GR . P I 1
C30A C 0.8410(8) 0.5802(6) 0.2698(8) 0.035(4) Uiso 0.5 1 d . . P J 1
H30A H 0.7866 0.5813 0.2485 0.053 Uiso 0.5 1 calc GR . P J 1
H30B H 0.8665 0.6060 0.2476 0.053 Uiso 0.5 1 calc GR . P J 1
H30C H 0.8515 0.5919 0.3150 0.053 Uiso 0.5 1 calc GR . P J 1
C42A C 0.7732(9) 0.6842(7) 0.6197(8) 0.029(4) Uiso 0.5 1 d . . P F 1
H42A H 0.7843 0.7144 0.6529 0.035 Uiso 0.5 1 calc R . P F 1
H42B H 0.7761 0.6468 0.6410 0.035 Uiso 0.5 1 calc R . P F 1
C26A C 0.7752(10) 0.4838(9) 0.1699(10) 0.048(5) Uiso 0.5 1 d . . P K 1
H26A H 0.7457 0.4487 0.1614 0.072 Uiso 0.5 1 calc GR . P K 1
H26B H 0.7904 0.4939 0.1317 0.072 Uiso 0.5 1 calc GR . P K 1
H26C H 0.7445 0.5144 0.1795 0.072 Uiso 0.5 1 calc GR . P K 1
C19B C 0.5995(9) 0.5715(8) 0.5671(7) 0.041(5) Uiso 0.5 1 d . . P L 1
H19A H 0.6538 0.5766 0.5747 0.061 Uiso 0.5 1 calc GR . P L 1
H19B H 0.5897 0.5328 0.5792 0.061 Uiso 0.5 1 calc GR . P L 1
H19C H 0.5815 0.5987 0.5933 0.061 Uiso 0.5 1 calc GR . P L 1
C29B C 0.9801(9) 0.5508(7) 0.3598(7) 0.040(4) Uiso 0.5 1 d . . P M 1
H29A H 0.9442 0.5804 0.3625 0.060 Uiso 0.5 1 calc GR . P M 1
H29B H 1.0205 0.5676 0.3452 0.060 Uiso 0.5 1 calc GR . P M 1
H29C H 1.0017 0.5336 0.4024 0.060 Uiso 0.5 1 calc GR . P M 1
C11B C 0.5077(10) 0.5606(6) 0.3877(6) 0.025(4) Uiso 0.5 1 d . . P L 1
C16B C 0.4890(9) 0.5246(7) 0.3270(7) 0.046(4) Uiso 0.5 1 d . . P L 1
H16A H 0.4828 0.5491 0.2892 0.068 Uiso 0.5 1 calc GR . P L 1
H16B H 0.4421 0.5039 0.3226 0.068 Uiso 0.5 1 calc GR . P L 1
H16C H 0.5299 0.4977 0.3300 0.068 Uiso 0.5 1 calc GR . P L 1
C7B C 0.7025(9) 0.7807(7) 0.4331(7) 0.021(3) Uiso 0.5 1 d . . P N 1
H7BA H 0.6743 0.7962 0.4610 0.031 Uiso 0.5 1 calc GR . P N 1
H7BB H 0.7203 0.8118 0.4115 0.031 Uiso 0.5 1 calc GR . P N 1
H7BC H 0.7458 0.7591 0.4595 0.031 Uiso 0.5 1 calc GR . P N 1
C15B C 0.5606(10) 0.5401(6) 0.4467(7) 0.021(5) Uiso 0.5 1 d . . P L 1
C18B C 0.4708(8) 0.6656(6) 0.5013(7) 0.036(3) Uiso 0.5 1 d . . P L 1
H18A H 0.5088 0.6942 0.5215 0.054 Uiso 0.5 1 calc GR . P L 1
H18B H 0.4543 0.6463 0.5348 0.054 Uiso 0.5 1 calc GR . P L 1
H18C H 0.4276 0.6841 0.4707 0.054 Uiso 0.5 1 calc GR . P L 1
C20B C 0.6058(8) 0.4881(6) 0.4623(8) 0.038(3) Uiso 0.5 1 d . . P L 1
H20A H 0.5899 0.4616 0.4260 0.057 Uiso 0.5 1 calc GR . P L 1
H20B H 0.5983 0.4706 0.5010 0.057 Uiso 0.5 1 calc GR . P L 1
H20C H 0.6592 0.4974 0.4705 0.057 Uiso 0.5 1 calc GR . P L 1
C17B C 0.3942(6) 0.6265(6) 0.3596(6) 0.032(3) Uiso 0.5 1 d . . P L 1
H17A H 0.3984 0.6444 0.3200 0.048 Uiso 0.5 1 calc GR . P L 1
H17B H 0.3731 0.6537 0.3837 0.048 Uiso 0.5 1 calc GR . P L 1
H17C H 0.3611 0.5934 0.3484 0.048 Uiso 0.5 1 calc GR . P L 1
C8B C 0.5322(11) 0.7798(8) 0.3898(9) 0.049(5) Uiso 0.5 1 d . . P O 1
H8BA H 0.4838 0.7636 0.3901 0.073 Uiso 0.5 1 calc GR . P O 1
H8BB H 0.5234 0.8155 0.3655 0.073 Uiso 0.5 1 calc GR . P O 1
H8BC H 0.5632 0.7870 0.4343 0.073 Uiso 0.5 1 calc GR . P O 1
C12B C 0.4727(7) 0.6078(5) 0.4016(7) 0.015(4) Uiso 0.5 1 d . . P L 1
C9B C 0.4752(6) 0.7095(6) 0.2649(6) 0.021(3) Uiso 0.5 1 d . . P P 1
H9BA H 0.4474 0.6744 0.2655 0.031 Uiso 0.5 1 calc GR . P P 1
H9BB H 0.4733 0.7186 0.2203 0.031 Uiso 0.5 1 calc GR . P P 1
H9BC H 0.4522 0.7405 0.2827 0.031 Uiso 0.5 1 calc GR . P P 1
C13B C 0.5044(7) 0.6229(6) 0.4658(8) 0.023(4) Uiso 0.5 1 d . . P L 1
C14B C 0.5583(7) 0.5812(9) 0.4956(6) 0.021(5) Uiso 0.5 1 d . . P L 1
Sm4 Sm 0.39078(2) 0.36477(2) 0.09470(2) 0.02762(13) Uani 1 1 d . . . . .
Sm3 Sm 0.15762(2) 0.56164(3) 0.15307(2) 0.02767(13) Uani 1 1 d . . . . .
S3 S 0.29916(14) 0.51020(13) 0.18533(13) 0.0392(7) Uani 1 1 d . . . . .
S4 S 0.17180(14) 0.47102(13) 0.07255(13) 0.0399(7) Uani 1 1 d . . . . .
O3 O 0.3077(3) 0.4306(3) 0.1042(3) 0.0405(18) Uani 1 1 d . . . . .
O4 O 0.2992(3) 0.3360(3) -0.0064(3) 0.039(2) Uani 1 1 d . . . . .
C52 C 0.2215(4) 0.4785(4) 0.3077(4) 0.062(3) Uani 1 1 d . . . . .
H52A H 0.2330 0.4446 0.2862 0.093 Uiso 1 1 calc GR . . . .
H52B H 0.2108 0.4674 0.3478 0.093 Uiso 1 1 calc GR . . . .
H52C H 0.2648 0.5042 0.3180 0.093 Uiso 1 1 calc GR . . . .
C82 C 0.2948(5) 0.2900(4) -0.0513(5) 0.060(3) Uani 1 1 d . . . . .
H82A H 0.3009 0.2526 -0.0296 0.072 Uiso 0.5 1 calc R . P Q 1
H82B H 0.3320 0.2940 -0.0755 0.072 Uiso 0.5 1 calc R . P Q 1
H82C H 0.3454 0.2823 -0.0558 0.072 Uiso 0.5 1 calc R . P R 2
H82D H 0.2769 0.2552 -0.0348 0.072 Uiso 0.5 1 calc R . P R 2
C48 C 0.0935(4) 0.4843(3) 0.2125(4) 0.0330(19) Uani 1 1 d . . . . .
C54 C -0.0341(4) 0.5198(3) 0.1393(4) 0.050(2) Uani 1 1 d . . . . .
H54A H -0.0288 0.5314 0.0974 0.075 Uiso 1 1 calc GR . . . .
H54B H -0.0716 0.5438 0.1501 0.075 Uiso 1 1 calc GR . . . .
H54C H -0.0506 0.4802 0.1369 0.075 Uiso 1 1 calc GR . . . .
C57 C 0.2063(5) 0.6254(5) 0.0713(5) 0.043(3) Uani 1 1 d . . . . .
C59 C 0.1540(5) 0.6760(4) 0.1345(4) 0.042(2) Uani 1 1 d . . . . .
C56 C 0.1812(4) 0.6067(4) 0.3212(3) 0.055(2) Uani 1 1 d . . . . .
H56A H 0.2324 0.6104 0.3178 0.083 Uiso 1 1 calc GR . . . .
H56B H 0.1835 0.5931 0.3645 0.083 Uiso 1 1 calc GR . . . .
H56C H 0.1561 0.6436 0.3136 0.083 Uiso 1 1 calc GR . . . .
C51 C 0.1362(4) 0.5636(4) 0.2698(3) 0.037(2) Uani 1 1 d . . . . .
C50 C 0.0648(4) 0.5761(3) 0.2264(4) 0.0319(17) Uani 1 1 d . . . . .
C58 C 0.2226(5) 0.6580(4) 0.1282(5) 0.042(3) Uani 1 1 d . . . . .
C60 C 0.0957(4) 0.6539(4) 0.0824(4) 0.035(2) Uani 1 1 d . . . . .
C47 C 0.1540(5) 0.5078(5) 0.2637(5) 0.038(2) Uani 1 1 d . . . . .
C61 C 0.1294(5) 0.6242(4) 0.0438(3) 0.044(2) Uani 1 1 d . . . . .
C46 C 0.2643(6) 0.4667(5) 0.1198(5) 0.035(3) Uani 1 1 d . . . . .
C49 C 0.0407(5) 0.5258(4) 0.1908(4) 0.038(2) Uani 1 1 d . . . . .
C53 C 0.0888(5) 0.4230(3) 0.1898(4) 0.055(2) Uani 1 1 d . . . . .
H53A H 0.0556 0.4205 0.1453 0.083 Uiso 1 1 calc GR . . . .
H53B H 0.0686 0.3995 0.2181 0.083 Uiso 1 1 calc GR . . . .
H53C H 0.1392 0.4096 0.1915 0.083 Uiso 1 1 calc GR . . . .
C55 C 0.0165(4) 0.6275(3) 0.2267(4) 0.0461(18) Uani 1 1 d . . . . .
H55A H 0.0483 0.6587 0.2492 0.069 Uiso 1 1 calc GR . . . .
H55B H -0.0208 0.6183 0.2491 0.069 Uiso 1 1 calc GR . . . .
H55C H -0.0095 0.6388 0.1821 0.069 Uiso 1 1 calc GR . . . .
C59A C 0.1645(10) 0.7150(8) 0.1915(8) 0.058(5) Uiso 0.5 1 d . . P S 1
H59A H 0.1234 0.7093 0.2106 0.088 Uiso 0.5 1 calc GR . P S 1
H59B H 0.1642 0.7544 0.1772 0.088 Uiso 0.5 1 calc GR . P S 1
H59C H 0.2127 0.7068 0.2239 0.088 Uiso 0.5 1 calc GR . P S 1
C60A C 0.0173(9) 0.6755(8) 0.0759(9) 0.044(5) Uiso 0.5 1 d . . P T 1
H60A H -0.0191 0.6447 0.0608 0.066 Uiso 0.5 1 calc GR . P T 1
H60B H 0.0053 0.7067 0.0447 0.066 Uiso 0.5 1 calc GR . P T 1
H60C H 0.0149 0.6890 0.1180 0.066 Uiso 0.5 1 calc GR . P T 1
C84B C 0.1943(13) 0.3496(12) -0.0948(13) 0.080(8) Uiso 0.5 1 d . . P U 1
H84A H 0.1405 0.3533 -0.0972 0.096 Uiso 0.5 1 calc R . P U 1
H84B H 0.2023 0.3695 -0.1325 0.096 Uiso 0.5 1 calc R . P U 1
C63B C 0.4417(3) 0.4495(3) 0.0319(3) 0.013(2) Uiso 0.5 1 d . . P V 1
C62B C 0.4843(3) 0.4562(2) 0.0978(3) 0.020(3) Uiso 0.5 1 d G . P V 1
C66B C 0.5341(3) 0.4093(3) 0.1154(3) 0.028(3) Uiso 0.5 1 d G . P V 1
C65B C 0.5222(4) 0.3737(2) 0.0605(3) 0.028(3) Uiso 0.5 1 d G . P V 1
C64B C 0.4651(4) 0.3985(3) 0.0089(3) 0.031(3) Uiso 0.5 1 d G . P V 1
C68B C 0.3819(4) 0.4896(4) -0.0068(4) 0.052(4) Uiso 0.5 1 d G . P V 1
H68A H 0.3327 0.4707 -0.0183 0.078 Uiso 0.5 1 calc GR . P V 1
H68B H 0.3938 0.5007 -0.0462 0.078 Uiso 0.5 1 calc GR . P V 1
H68C H 0.3804 0.5233 0.0192 0.078 Uiso 0.5 1 calc GR . P V 1
C67B C 0.4779(6) 0.5046(3) 0.1414(4) 0.059(4) Uiso 0.5 1 d G . P V 1
H67A H 0.4534 0.5369 0.1150 0.089 Uiso 0.5 1 calc GR . P V 1
H67B H 0.5283 0.5157 0.1682 0.089 Uiso 0.5 1 calc GR . P V 1
H67C H 0.4477 0.4926 0.1693 0.089 Uiso 0.5 1 calc GR . P V 1
C71B C 0.5899(5) 0.3991(4) 0.1811(3) 0.063(5) Uiso 0.5 1 d G . P V 1
H71A H 0.6171 0.4343 0.1969 0.095 Uiso 0.5 1 calc GR . P V 1
H71B H 0.6258 0.3698 0.1776 0.095 Uiso 0.5 1 calc GR . P V 1
H71C H 0.5630 0.3867 0.2114 0.095 Uiso 0.5 1 calc GR . P V 1
C70B C 0.5632(6) 0.3190(3) 0.0574(5) 0.092(6) Uiso 0.5 1 d G . P V 1
H70A H 0.5455 0.2894 0.0813 0.138 Uiso 0.5 1 calc GR . P V 1
H70B H 0.6174 0.3246 0.0769 0.138 Uiso 0.5 1 calc GR . P V 1
H70C H 0.5531 0.3074 0.0122 0.138 Uiso 0.5 1 calc GR . P V 1
C69B C 0.4346(6) 0.3749(4) -0.0586(3) 0.102(7) Uiso 0.5 1 d G . P V 1
H69A H 0.4754 0.3565 -0.0712 0.153 Uiso 0.5 1 calc GR . P V 1
H69B H 0.4135 0.4057 -0.0889 0.153 Uiso 0.5 1 calc GR . P V 1
H69C H 0.3951 0.3470 -0.0597 0.153 Uiso 0.5 1 calc GR . P V 1
C61B C 0.0989(9) 0.5937(7) -0.0198(8) 0.037(4) Uiso 0.5 1 d . . P W 1
H61A H 0.1305 0.5607 -0.0207 0.055 Uiso 0.5 1 calc GR . P W 1
H61B H 0.0991 0.6194 -0.0553 0.055 Uiso 0.5 1 calc GR . P W 1
H61C H 0.0472 0.5813 -0.0247 0.055 Uiso 0.5 1 calc GR . P W 1
C85B C 0.2424(10) 0.3760(8) -0.0336(9) 0.056(5) Uiso 0.5 1 d . . P U 1
H85A H 0.2647 0.4119 -0.0429 0.067 Uiso 0.5 1 calc R . P U 1
H85B H 0.2123 0.3839 -0.0038 0.067 Uiso 0.5 1 calc R . P U 1
C83B C 0.2104(15) 0.3001(12) -0.0963(14) 0.103(8) Uiso 0.5 1 d . . P U 1
H83A H 0.2060 0.2888 -0.1413 0.123 Uiso 0.5 1 calc R . P U 1
H83B H 0.1751 0.2767 -0.0808 0.123 Uiso 0.5 1 calc R . P U 1
C72B C 0.4483(3) 0.2925(4) 0.1888(4) 0.023(5) Uiso 0.5 1 d . . P V 1
C73B C 0.4054(4) 0.2580(4) 0.1372(4) 0.010(4) Uiso 0.5 1 d G . P V 1
C74B C 0.3280(4) 0.2692(3) 0.1284(4) 0.016(3) Uiso 0.5 1 d G . P V 1
C75B C 0.3229(4) 0.3105(3) 0.1746(4) 0.039(5) Uiso 0.5 1 d G . P V 1
C76B C 0.3973(4) 0.3249(3) 0.2120(4) 0.027(4) Uiso 0.5 1 d G . P V 1
C77B C 0.5331(3) 0.2943(6) 0.2146(6) 0.20(2) Uiso 0.5 1 d G . P V 1
H77A H 0.5541 0.2588 0.2039 0.293 Uiso 0.5 1 calc GR . P V 1
H77B H 0.5482 0.2991 0.2616 0.293 Uiso 0.5 1 calc GR . P V 1
H77C H 0.5521 0.3261 0.1949 0.293 Uiso 0.5 1 calc GR . P V 1
C78B C 0.4367(6) 0.2169(5) 0.0984(6) 0.057(6) Uiso 0.5 1 d G . P V 1
H78A H 0.3953 0.2005 0.0638 0.086 Uiso 0.5 1 calc GR . P V 1
H78B H 0.4638 0.1865 0.1268 0.086 Uiso 0.5 1 calc GR . P V 1
H78C H 0.4714 0.2368 0.0795 0.086 Uiso 0.5 1 calc GR . P V 1
C79B C 0.2625(5) 0.2419(5) 0.0787(5) 0.080(6) Uiso 0.5 1 d G . P V 1
H79A H 0.2291 0.2714 0.0539 0.120 Uiso 0.5 1 calc GR . P V 1
H79B H 0.2344 0.2180 0.1005 0.120 Uiso 0.5 1 calc GR . P V 1
H79C H 0.2813 0.2186 0.0494 0.120 Uiso 0.5 1 calc GR . P V 1
C80B C 0.2511(4) 0.3348(5) 0.1827(6) 0.057(4) Uiso 0.5 1 d G . P V 1
H80A H 0.2597 0.3742 0.1972 0.086 Uiso 0.5 1 calc GR . P V 1
H80B H 0.2357 0.3126 0.2148 0.086 Uiso 0.5 1 calc GR . P V 1
H80C H 0.2114 0.3334 0.1412 0.086 Uiso 0.5 1 calc GR . P V 1
C81B C 0.4184(6) 0.3672(5) 0.2667(5) 0.049(4) Uiso 0.5 1 d G . P V 1
H81A H 0.4519 0.3960 0.2575 0.073 Uiso 0.5 1 calc GR . P V 1
H81B H 0.4444 0.3476 0.3071 0.073 Uiso 0.5 1 calc GR . P V 1
H81C H 0.3728 0.3854 0.2709 0.073 Uiso 0.5 1 calc GR . P V 1
C57B C 0.2756(7) 0.6064(6) 0.0512(7) 0.031(3) Uiso 0.5 1 d . . P X 1
H57A H 0.3142 0.5915 0.0891 0.047 Uiso 0.5 1 calc GR . P X 1
H57B H 0.2960 0.6388 0.0336 0.047 Uiso 0.5 1 calc GR . P X 1
H57C H 0.2607 0.5767 0.0182 0.047 Uiso 0.5 1 calc GR . P X 1
C58B C 0.2964(7) 0.6730(6) 0.1798(7) 0.027(3) Uiso 0.5 1 d . . P Y 1
H58A H 0.2855 0.6968 0.2131 0.041 Uiso 0.5 1 calc GR . P Y 1
H58B H 0.3293 0.6938 0.1597 0.041 Uiso 0.5 1 calc GR . P Y 1
H58C H 0.3216 0.6382 0.1996 0.041 Uiso 0.5 1 calc GR . P Y 1
C61A C 0.0746(11) 0.5921(10) -0.0162(10) 0.061(6) Uiso 0.5 1 d . . P W 2
H61D H 0.0825 0.5511 -0.0106 0.091 Uiso 0.5 1 calc GR . P W 2
H61E H 0.0851 0.6042 -0.0559 0.091 Uiso 0.5 1 calc GR . P W 2
H61F H 0.0222 0.6011 -0.0191 0.091 Uiso 0.5 1 calc GR . P W 2
C10B C 0.6186(9) 0.6426(8) 0.2417(9) 0.035(3) Uiso 0.5 1 d . U P I 2
H10D H 0.6688 0.6283 0.2439 0.053 Uiso 0.5 1 calc GR . P I 2
H10E H 0.5981 0.6639 0.2015 0.053 Uiso 0.5 1 calc GR . P I 2
H10F H 0.5853 0.6106 0.2427 0.053 Uiso 0.5 1 calc GR . P I 2
C85A C 0.2210(10) 0.3579(10) -0.0286(10) 0.038(5) Uiso 0.5 1 d . . P U 2
H85C H 0.1977 0.3508 0.0063 0.046 Uiso 0.5 1 calc R . P U 2
H85D H 0.2238 0.3995 -0.0332 0.046 Uiso 0.5 1 calc R . P U 2
C57A C 0.2521(10) 0.5950(8) 0.0308(9) 0.057(5) Uiso 0.5 1 d . . P X 2
H57D H 0.2861 0.5671 0.0579 0.086 Uiso 0.5 1 calc GR . P X 2
H57E H 0.2816 0.6231 0.0154 0.086 Uiso 0.5 1 calc GR . P X 2
H57F H 0.2172 0.5759 -0.0064 0.086 Uiso 0.5 1 calc GR . P X 2
C58A C 0.3056(11) 0.6632(10) 0.1589(11) 0.069(6) Uiso 0.5 1 d . . P Y 2
H58D H 0.3173 0.6582 0.2058 0.104 Uiso 0.5 1 calc GR . P Y 2
H58E H 0.3225 0.7007 0.1497 0.104 Uiso 0.5 1 calc GR . P Y 2
H58F H 0.3316 0.6340 0.1414 0.104 Uiso 0.5 1 calc GR . P Y 2
C27B C 0.8812(9) 0.3808(6) 0.2007(7) 0.032(4) Uiso 0.5 1 d . . P E 2
H27D H 0.9265 0.3572 0.2101 0.048 Uiso 0.5 1 calc GR . P E 2
H27E H 0.8676 0.3937 0.1557 0.048 Uiso 0.5 1 calc GR . P E 2
H27F H 0.8396 0.3586 0.2075 0.048 Uiso 0.5 1 calc GR . P E 2
C83A C 0.2448(9) 0.3046(7) -0.1118(7) 0.031(3) Uiso 0.5 1 d . . P U 2
H83C H 0.2224 0.2711 -0.1381 0.037 Uiso 0.5 1 calc R . P U 2
H83D H 0.2675 0.3304 -0.1369 0.037 Uiso 0.5 1 calc R . P U 2
C84A C 0.1797(12) 0.3400(12) -0.0772(12) 0.064(7) Uiso 0.5 1 d . . P U 2
H84C H 0.1525 0.3709 -0.1055 0.077 Uiso 0.5 1 calc R . P U 2
H84D H 0.1428 0.3131 -0.0687 0.077 Uiso 0.5 1 calc R . P U 2
C75A C 0.3380(3) 0.3151(3) 0.1907(3) 0.024(3) Uiso 0.5 1 d . . P Z 2
C76A C 0.4161(3) 0.3220(3) 0.2227(3) 0.041(4) Uiso 0.5 1 d G . P Z 2
C72A C 0.4562(3) 0.2836(3) 0.1947(3) 0.045(6) Uiso 0.5 1 d G . P Z 2
C73A C 0.4030(3) 0.2529(3) 0.1454(3) 0.047(7) Uiso 0.5 1 d G . P Z 2
C74A C 0.3299(3) 0.2724(3) 0.1429(3) 0.036(5) Uiso 0.5 1 d G . P Z 2
C80A C 0.2747(4) 0.3475(4) 0.2050(4) 0.036(3) Uiso 0.5 1 d G . P Z 2
H80D H 0.2593 0.3279 0.2389 0.055 Uiso 0.5 1 calc GR . P Z 2
H80E H 0.2319 0.3498 0.1657 0.055 Uiso 0.5 1 calc GR . P Z 2
H80F H 0.2920 0.3858 0.2197 0.055 Uiso 0.5 1 calc GR . P Z 2
C81A C 0.4504(4) 0.3630(4) 0.2770(4) 0.039(3) Uiso 0.5 1 d G . P Z 2
H81D H 0.4119 0.3900 0.2809 0.059 Uiso 0.5 1 calc GR . P Z 2
H81E H 0.4918 0.3836 0.2677 0.059 Uiso 0.5 1 calc GR . P Z 2
H81F H 0.4698 0.3420 0.3176 0.059 Uiso 0.5 1 calc GR . P Z 2
C0AA C 0.5407(3) 0.2765(4) 0.2140(4) 0.021(3) Uiso 0.5 1 d G . P Z 2
H0AA H 0.5650 0.3128 0.2293 0.031 Uiso 0.5 1 calc GR . P Z 2
H0AB H 0.5557 0.2638 0.1765 0.031 Uiso 0.5 1 calc GR . P Z 2
H0AC H 0.5563 0.2483 0.2486 0.031 Uiso 0.5 1 calc GR . P Z 2
C78A C 0.4209(5) 0.2076(4) 0.1031(4) 0.030(3) Uiso 0.5 1 d G . P Z 2
H78D H 0.4721 0.2132 0.1003 0.045 Uiso 0.5 1 calc GR . P Z 2
H78E H 0.3849 0.2098 0.0597 0.045 Uiso 0.5 1 calc GR . P Z 2
H78F H 0.4173 0.1702 0.1217 0.045 Uiso 0.5 1 calc GR . P Z 2
C79A C 0.2565(3) 0.2514(4) 0.0975(4) 0.031(3) Uiso 0.5 1 d G . P Z 2
H79D H 0.2233 0.2389 0.1226 0.046 Uiso 0.5 1 calc GR . P Z 2
H79E H 0.2664 0.2196 0.0721 0.046 Uiso 0.5 1 calc GR . P Z 2
H79F H 0.2321 0.2822 0.0683 0.046 Uiso 0.5 1 calc GR . P Z 2
C12A C 0.4644(4) 0.6092(3) 0.4113(3) 0.034(7) Uiso 0.5 1 d . . P A 2
C13A C 0.5038(4) 0.6154(3) 0.4780(3) 0.038(7) Uiso 0.5 1 d G . P A 2
C14A C 0.5563(4) 0.5702(3) 0.4961(3) 0.039(8) Uiso 0.5 1 d G . P A 2
C15A C 0.5493(4) 0.5361(3) 0.4407(3) 0.037(8) Uiso 0.5 1 d G . P A 2
C11A C 0.4925(4) 0.5601(3) 0.3883(3) 0.029(6) Uiso 0.5 1 d G . P A 2
C17A C 0.4033(5) 0.6479(4) 0.3718(4) 0.042(4) Uiso 0.5 1 d G . P A 2
H17D H 0.3619 0.6494 0.3912 0.063 Uiso 0.5 1 calc GR . P A 2
H17E H 0.3844 0.6334 0.3275 0.063 Uiso 0.5 1 calc GR . P A 2
H17F H 0.4238 0.6860 0.3711 0.063 Uiso 0.5 1 calc GR . P A 2
C18A C 0.4921(6) 0.6620(4) 0.5218(4) 0.034(4) Uiso 0.5 1 d G . P A 2
H18D H 0.4936 0.6988 0.5014 0.051 Uiso 0.5 1 calc GR . P A 2
H18E H 0.5320 0.6602 0.5632 0.051 Uiso 0.5 1 calc GR . P A 2
H18F H 0.4430 0.6570 0.5293 0.051 Uiso 0.5 1 calc GR . P A 2
C19A C 0.6101(6) 0.5603(4) 0.5627(3) 0.037(5) Uiso 0.5 1 d G . P A 2
H19D H 0.6438 0.5930 0.5755 0.055 Uiso 0.5 1 calc GR . P A 2
H19E H 0.6400 0.5262 0.5622 0.055 Uiso 0.5 1 calc GR . P A 2
H19F H 0.5815 0.5552 0.5938 0.055 Uiso 0.5 1 calc GR . P A 2
C20A C 0.5943(5) 0.4834(3) 0.4380(5) 0.025(3) Uiso 0.5 1 d G . P A 2
H20D H 0.6441 0.4862 0.4701 0.037 Uiso 0.5 1 calc GR . P A 2
H20E H 0.6003 0.4796 0.3947 0.037 Uiso 0.5 1 calc GR . P A 2
H20F H 0.5679 0.4501 0.4474 0.037 Uiso 0.5 1 calc GR . P A 2
C16A C 0.4665(6) 0.5375(4) 0.3200(3) 0.034(4) Uiso 0.5 1 d G . P A 2
H16D H 0.4456 0.4994 0.3201 0.051 Uiso 0.5 1 calc GR . P A 2
H16E H 0.5093 0.5359 0.3024 0.051 Uiso 0.5 1 calc GR . P A 2
H16F H 0.4276 0.5626 0.2931 0.051 Uiso 0.5 1 calc GR . P A 2
C59B C 0.1327(7) 0.7183(5) 0.1817(6) 0.024(3) Uiso 0.5 1 d . . P S 2
H59D H 0.0787 0.7152 0.1768 0.037 Uiso 0.5 1 calc GR . P S 2
H59E H 0.1443 0.7571 0.1715 0.037 Uiso 0.5 1 calc GR . P S 2
H59F H 0.1616 0.7092 0.2263 0.037 Uiso 0.5 1 calc GR . P S 2
C6B C 0.7642(10) 0.6927(10) 0.3491(10) 0.024(5) Uiso 0.5 1 d . . P G 2
H6BA H 0.7771 0.6538 0.3642 0.036 Uiso 0.5 1 calc GR . P G 2
H6BB H 0.7975 0.7192 0.3792 0.036 Uiso 0.5 1 calc GR . P G 2
H6BC H 0.7705 0.6972 0.3060 0.036 Uiso 0.5 1 calc GR . P G 2
C42B C 0.7482(9) 0.6785(8) 0.6217(8) 0.036(4) Uiso 0.5 1 d . . P F 2
H42C H 0.7373 0.6418 0.6392 0.044 Uiso 0.5 1 calc R . P F 2
H42D H 0.7567 0.7080 0.6556 0.044 Uiso 0.5 1 calc R . P F 2
C7A C 0.6868(13) 0.7830(13) 0.4388(14) 0.078(9) Uiso 0.5 1 d . . P N 2
H7AA H 0.6620 0.7783 0.4726 0.118 Uiso 0.5 1 calc GR . P N 2
H7AB H 0.6802 0.8220 0.4228 0.118 Uiso 0.5 1 calc GR . P N 2
H7AC H 0.7406 0.7747 0.4567 0.118 Uiso 0.5 1 calc GR . P N 2
C9A C 0.4806(6) 0.6879(6) 0.2515(6) 0.029(3) Uiso 0.5 1 d . . P P 2
H9AA H 0.4808 0.6479 0.2395 0.043 Uiso 0.5 1 calc GR . P P 2
H9AB H 0.4763 0.7116 0.2134 0.043 Uiso 0.5 1 calc GR . P P 2
H9AC H 0.4378 0.6952 0.2680 0.043 Uiso 0.5 1 calc GR . P P 2
C63A C 0.4390(4) 0.4311(4) 0.0138(4) 0.036(4) Uiso 0.5 1 d . . P V 2
C62A C 0.4634(5) 0.4572(3) 0.0756(4) 0.039(4) Uiso 0.5 1 d G . P V 2
C66A C 0.5215(4) 0.4232(3) 0.1161(3) 0.045(4) Uiso 0.5 1 d G . P V 2
C65A C 0.5330(4) 0.3762(3) 0.0793(3) 0.035(4) Uiso 0.5 1 d G . P V 2
C64A C 0.4820(4) 0.3810(3) 0.0161(3) 0.024(3) Uiso 0.5 1 d G . P V 2
C68A C 0.3780(6) 0.4528(5) -0.0442(5) 0.106(8) Uiso 0.5 1 d G . P V 2
H68D H 0.3862 0.4380 -0.0838 0.159 Uiso 0.5 1 calc GR . P V 2
H68E H 0.3794 0.4943 -0.0448 0.159 Uiso 0.5 1 calc GR . P V 2
H68F H 0.3287 0.4402 -0.0416 0.159 Uiso 0.5 1 calc GR . P V 2
C67A C 0.4329(8) 0.5115(4) 0.0949(6) 0.191(16) Uiso 0.5 1 d G . P V 2
H67D H 0.3857 0.5036 0.1047 0.287 Uiso 0.5 1 calc GR . P V 2
H67E H 0.4235 0.5387 0.0592 0.287 Uiso 0.5 1 calc GR . P V 2
H67F H 0.4697 0.5274 0.1332 0.287 Uiso 0.5 1 calc GR . P V 2
C71A C 0.5637(7) 0.4351(5) 0.1860(4) 0.083(6) Uiso 0.5 1 d G . P V 2
H71D H 0.6127 0.4520 0.1887 0.124 Uiso 0.5 1 calc GR . P V 2
H71E H 0.5712 0.3996 0.2105 0.124 Uiso 0.5 1 calc GR . P V 2
H71F H 0.5345 0.4615 0.2040 0.124 Uiso 0.5 1 calc GR . P V 2
C70A C 0.5896(6) 0.3292(4) 0.1032(5) 0.067(5) Uiso 0.5 1 d G . P V 2
H70D H 0.6256 0.3403 0.1445 0.101 Uiso 0.5 1 calc GR . P V 2
H70E H 0.6165 0.3221 0.0714 0.101 Uiso 0.5 1 calc GR . P V 2
H70F H 0.5633 0.2946 0.1094 0.101 Uiso 0.5 1 calc GR . P V 2
C69A C 0.4748(7) 0.3401(5) -0.0390(4) 0.093(7) Uiso 0.5 1 d G . P V 2
H69D H 0.4215 0.3357 -0.0634 0.139 Uiso 0.5 1 calc GR . P V 2
H69E H 0.4956 0.3033 -0.0217 0.139 Uiso 0.5 1 calc GR . P V 2
H69F H 0.5025 0.3548 -0.0676 0.139 Uiso 0.5 1 calc GR . P V 2
C8A C 0.5106(8) 0.7723(7) 0.3749(7) 0.031(4) Uiso 0.5 1 d . . P O 2
H8AA H 0.4615 0.7559 0.3521 0.046 Uiso 0.5 1 calc GR . P O 2
H8AB H 0.5122 0.8119 0.3617 0.046 Uiso 0.5 1 calc GR . P O 2
H8AC H 0.5184 0.7706 0.4217 0.046 Uiso 0.5 1 calc GR . P O 2
C29A C 0.9989(8) 0.5340(7) 0.3677(7) 0.033(4) Uiso 0.5 1 d . . P M 2
H29D H 0.9736 0.5546 0.3946 0.050 Uiso 0.5 1 calc GR . P M 2
H29E H 1.0286 0.5605 0.3504 0.050 Uiso 0.5 1 calc GR . P M 2
H29F H 1.0322 0.5051 0.3938 0.050 Uiso 0.5 1 calc GR . P M 2
C43B C 0.8176(8) 0.6739(8) 0.5917(8) 0.027(4) Uiso 0.5 1 d . . P F 2
H43C H 0.8373 0.7119 0.5859 0.032 Uiso 0.5 1 calc R . P F 2
H43D H 0.8591 0.6509 0.6198 0.032 Uiso 0.5 1 calc R . P F 2
C30B C 0.8219(10) 0.5748(8) 0.2501(10) 0.056(5) Uiso 0.5 1 d . . P J 2
H30D H 0.7750 0.5665 0.2161 0.084 Uiso 0.5 1 calc GR . P J 2
H30E H 0.8502 0.6039 0.2348 0.084 Uiso 0.5 1 calc GR . P J 2
H30F H 0.8101 0.5886 0.2887 0.084 Uiso 0.5 1 calc GR . P J 2
C26B C 0.7753(9) 0.4646(8) 0.1651(9) 0.044(5) Uiso 0.5 1 d . . P K 2
H26D H 0.7682 0.4237 0.1580 0.066 Uiso 0.5 1 calc GR . P K 2
H26E H 0.7852 0.4820 0.1274 0.066 Uiso 0.5 1 calc GR . P K 2
H26F H 0.7298 0.4812 0.1716 0.066 Uiso 0.5 1 calc GR . P K 2
C60B C 0.0082(8) 0.6629(7) 0.0570(8) 0.033(4) Uiso 0.5 1 d . . P T 2
H60D H -0.0169 0.6260 0.0468 0.049 Uiso 0.5 1 calc GR . P T 2
H60E H -0.0043 0.6864 0.0179 0.049 Uiso 0.5 1 calc GR . P T 2
H60F H -0.0090 0.6818 0.0903 0.049 Uiso 0.5 1 calc GR . P T 2
C28B C 1.0251(8) 0.4122(7) 0.3267(8) 0.031(4) Uiso 0.5 1 d . . P H 2
H28D H 1.0319 0.4067 0.3730 0.047 Uiso 0.5 1 calc GR . P H 2
H28E H 1.0703 0.4298 0.3208 0.047 Uiso 0.5 1 calc GR . P H 2
H28F H 1.0167 0.3754 0.3047 0.047 Uiso 0.5 1 calc GR . P H 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.239(7) . ?
Sm1 O2 2.435(5) . ?
Sm1 C3 2.692(7) . ?
Sm1 C2 2.713(6) . ?
Sm1 C45 2.703(6) . ?
Sm1 C5 2.713(6) . ?
Sm1 C4 2.700(7) . ?
Sm1 C11B 2.566(16) . ?
Sm1 C15B 2.667(15) . ?
Sm1 C12B 2.626(14) . ?
Sm1 C13B 2.648(16) . ?
Sm1 C14B 2.687(16) . ?
Sm2 S2 2.782(3) . ?
Sm2 S1 2.809(3) . ?
Sm2 C22 2.679(8) . ?
Sm2 C35 2.761(10) . ?
Sm2 C21 2.698(10) . ?
Sm2 C25 2.705(8) . ?
Sm2 C34 2.720(8) . ?
Sm2 C31 2.722(10) . ?
Sm2 C24 2.702(8) . ?
Sm2 C23 2.693(9) . ?
Sm2 C32 2.668(9) . ?
Sm2 C33 2.720(9) . ?
S2 C1 1.738(10) . ?
S1 C1 1.728(9) . ?
O1 C1 1.242(12) . ?
O2 C44 1.472(11) . ?
O2 C41 1.452(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C35 1.504(10) . ?
C22 C21 1.419(12) . ?
C22 C23 1.439(11) . ?
C22 C27A 1.549(18) . ?
C22 C27B 1.472(16) . ?
C35 C34 1.409(11) . ?
C35 C31 1.405(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 C43A 1.54(2) . ?
C44 C43B 1.556(19) . ?
C3 C2 1.404(9) . ?
C3 C4 1.408(11) . ?
C3 C8B 1.495(19) . ?
C3 C8A 1.514(17) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C32 1.506(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C33 1.531(11) . ?
C21 C25 1.374(13) . ?
C21 C26A 1.488(19) . ?
C21 C26B 1.554(18) . ?
C25 C24 1.405(10) . ?
C25 C30A 1.522(17) . ?
C25 C30B 1.548(19) . ?
C34 C33 1.397(10) . ?
C34 C39 1.522(9) . ?
C2 C45 1.394(10) . ?
C2 C7B 1.538(16) . ?
C2 C7A 1.56(3) . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42A 1.616(16) . ?
C41 C42B 1.382(17) . ?
C45 C5 1.384(9) . ?
C45 C6A 1.51(3) . ?
C45 C6B 1.55(2) . ?
C31 C36 1.502(11) . ?
C31 C32 1.410(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24 C23 1.371(12) . ?
C24 C29B 1.540(17) . ?
C24 C29A 1.543(15) . ?
C5 C4 1.433(11) . ?
C5 C10A 1.53(2) . ?
C5 C10B 1.477(19) . ?
C23 C28A 1.465(18) . ?
C23 C28B 1.544(17) . ?
C4 C9B 1.495(12) . ?
C4 C9A 1.558(13) . ?
C32 C33 1.407(13) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C43A C42A 1.55(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C19B C14B 1.528(16) . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C11B C16B 1.515(18) . ?
C11B C15B 1.446(18) . ?
C11B C12B 1.37(2) . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C15B C20B 1.468(17) . ?
C15B C14B 1.45(2) . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C18B C13B 1.510(18) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17B C12B 1.536(14) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C12B C13B 1.39(2) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C13B C14B 1.42(2) . ?
Sm4 O3 2.243(7) . ?
Sm4 O4 2.438(5) . ?
Sm4 C63B 2.739(6) . ?
Sm4 C64B 2.742(7) . ?
Sm4 C72B 2.630(10) . ?
Sm4 C73B 2.668(10) . ?
Sm4 C74B 2.737(9) . ?
Sm4 C75B 2.743(8) . ?
Sm4 C76B 2.677(8) . ?
Sm4 C63A 2.693(9) . ?
Sm4 C62A 2.661(10) . ?
Sm4 C66A 2.712(8) . ?
Sm3 S3 2.792(3) . ?
Sm3 S4 2.821(3) . ?
Sm3 C48 2.706(8) . ?
Sm3 C57 2.678(10) . ?
Sm3 C59 2.727(9) . ?
Sm3 C51 2.673(8) . ?
Sm3 C50 2.690(7) . ?
Sm3 C58 2.704(9) . ?
Sm3 C60 2.714(8) . ?
Sm3 C47 2.731(10) . ?
Sm3 C61 2.705(7) . ?
Sm3 C49 2.675(10) . ?
S3 C46 1.715(11) . ?
S4 C46 1.723(9) . ?
O3 C46 1.286(13) . ?
O4 C82 1.443(12) . ?
O4 C85B 1.408(18) . ?
O4 C85A 1.481(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C47 1.501(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 H82C 0.9900 . ?
C82 H82D 0.9900 . ?
C82 C83B 1.60(2) . ?
C82 C83A 1.405(16) . ?
C48 C47 1.436(11) . ?
C48 C49 1.368(11) . ?
C48 C53 1.521(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C49 1.510(9) . ?
C57 C58 1.409(14) . ?
C57 C61 1.377(11) . ?
C57 C57B 1.543(17) . ?
C57 C57A 1.56(2) . ?
C59 C58 1.388(13) . ?
C59 C60 1.413(11) . ?
C59 C59A 1.51(2) . ?
C59 C59B 1.561(16) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C51 1.554(10) . ?
C51 C50 1.412(9) . ?
C51 C47 1.374(13) . ?
C50 C49 1.415(11) . ?
C50 C55 1.510(10) . ?
C58 C58B 1.532(14) . ?
C58 C58A 1.493(19) . ?
C60 C61 1.376(11) . ?
C60 C60A 1.509(17) . ?
C60 C60B 1.569(15) . ?
C61 C61B 1.505(17) . ?
C61 C61A 1.58(2) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
C84B H84A 0.9900 . ?
C84B H84B 0.9900 . ?
C84B C85B 1.50(3) . ?
C84B C83B 1.21(4) . ?
C63B C62B 1.4200 . ?
C63B C64B 1.4200 . ?
C63B C68B 1.5095 . ?
C62B C66B 1.4200 . ?
C62B C67B 1.5095 . ?
C66B C65B 1.4200 . ?
C66B C71B 1.5095 . ?
C65B C64B 1.4200 . ?
C65B C70B 1.5095 . ?
C64B C69B 1.5095 . ?
C68B H68A 0.9800 . ?
C68B H68B 0.9800 . ?
C68B H68C 0.9800 . ?
C67B H67A 0.9800 . ?
C67B H67B 0.9800 . ?
C67B H67C 0.9800 . ?
C71B H71A 0.9800 . ?
C71B H71B 0.9800 . ?
C71B H71C 0.9800 . ?
C70B H70A 0.9800 . ?
C70B H70B 0.9800 . ?
C70B H70C 0.9800 . ?
C69B H69A 0.9800 . ?
C69B H69B 0.9800 . ?
C69B H69C 0.9800 . ?
C61B H61A 0.9800 . ?
C61B H61B 0.9800 . ?
C61B H61C 0.9800 . ?
C85B H85A 0.9900 . ?
C85B H85B 0.9900 . ?
C83B H83A 0.9900 . ?
C83B H83B 0.9900 . ?
C72B C73B 1.4200 . ?
C72B C76B 1.4200 . ?
C72B C77B 1.5095 . ?
C73B C74B 1.4200 . ?
C73B C78B 1.5095 . ?
C74B C75B 1.4200 . ?
C74B C79B 1.5095 . ?
C75B C76B 1.4200 . ?
C75B C80B 1.5095 . ?
C76B C81B 1.5095 . ?
C77B H77A 0.9800 . ?
C77B H77B 0.9800 . ?
C77B H77C 0.9800 . ?
C78B H78A 0.9800 . ?
C78B H78B 0.9800 . ?
C78B H78C 0.9800 . ?
C79B H79A 0.9800 . ?
C79B H79B 0.9800 . ?
C79B H79C 0.9800 . ?
C80B H80A 0.9800 . ?
C80B H80B 0.9800 . ?
C80B H80C 0.9800 . ?
C81B H81A 0.9800 . ?
C81B H81B 0.9800 . ?
C81B H81C 0.9800 . ?
C57B H57A 0.9800 . ?
C57B H57B 0.9800 . ?
C57B H57C 0.9800 . ?
C58B H58A 0.9800 . ?
C58B H58B 0.9800 . ?
C58B H58C 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C85A H85C 0.9900 . ?
C85A H85D 0.9900 . ?
C85A C84A 1.18(3) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C83A C84A 1.81(3) . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C75A C76A 1.4200 . ?
C75A C74A 1.4200 . ?
C75A C80A 1.5095 . ?
C76A C72A 1.4200 . ?
C76A C81A 1.5095 . ?
C72A C73A 1.4200 . ?
C72A C0AA 1.5095 . ?
C73A C74A 1.4200 . ?
C73A C78A 1.5095 . ?
C74A C79A 1.5095 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C12A C13A 1.4200 . ?
C12A C11A 1.4200 . ?
C12A C17A 1.5095 . ?
C13A C14A 1.4200 . ?
C13A C18A 1.5095 . ?
C14A C15A 1.4200 . ?
C14A C19A 1.5095 . ?
C15A C11A 1.4200 . ?
C15A C20A 1.5095 . ?
C11A C16A 1.5095 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C42B C43B 1.61(2) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C63A C62A 1.4200 . ?
C63A C64A 1.4200 . ?
C63A C68A 1.5095 . ?
C62A C66A 1.4200 . ?
C62A C67A 1.5095 . ?
C66A C65A 1.4200 . ?
C66A C71A 1.5095 . ?
C65A C64A 1.4200 . ?
C65A C70A 1.5095 . ?
C64A C69A 1.5095 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
C71A H71D 0.9800 . ?
C71A H71E 0.9800 . ?
C71A H71F 0.9800 . ?
C70A H70D 0.9800 . ?
C70A H70E 0.9800 . ?
C70A H70F 0.9800 . ?
C69A H69D 0.9800 . ?
C69A H69E 0.9800 . ?
C69A H69F 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 87.5(2) . . ?
O1 Sm1 C3 130.5(3) . . ?
O1 Sm1 C2 108.4(2) . . ?
O1 Sm1 C45 81.5(3) . . ?
O1 Sm1 C5 82.9(2) . . ?
O1 Sm1 C4 112.2(3) . . ?
O1 Sm1 C11B 93.4(4) . . ?
O1 Sm1 C15B 80.0(4) . . ?
O1 Sm1 C12B 123.9(4) . . ?
O1 Sm1 C13B 130.8(4) . . ?
O1 Sm1 C14B 102.1(4) . . ?
O2 Sm1 C3 99.9(2) . . ?
O2 Sm1 C2 78.5(2) . . ?
O2 Sm1 C45 89.9(2) . . ?
O2 Sm1 C5 119.5(2) . . ?
O2 Sm1 C4 127.2(2) . . ?
O2 Sm1 C11B 129.1(3) . . ?
O2 Sm1 C15B 99.3(4) . . ?
O2 Sm1 C12B 122.1(4) . . ?
O2 Sm1 C13B 91.7(4) . . ?
O2 Sm1 C14B 78.3(3) . . ?
C3 Sm1 C2 30.1(2) . . ?
C3 Sm1 C45 49.9(2) . . ?
C3 Sm1 C5 50.8(2) . . ?
C3 Sm1 C4 30.3(2) . . ?
C2 Sm1 C5 49.5(2) . . ?
C45 Sm1 C2 29.8(2) . . ?
C45 Sm1 C5 29.6(2) . . ?
C4 Sm1 C2 49.1(2) . . ?
C4 Sm1 C45 49.15(19) . . ?
C4 Sm1 C5 30.7(2) . . ?
C11B Sm1 C3 116.8(4) . . ?
C11B Sm1 C2 146.3(3) . . ?
C11B Sm1 C45 140.5(3) . . ?
C11B Sm1 C5 111.0(3) . . ?
C11B Sm1 C4 99.3(3) . . ?
C11B Sm1 C15B 32.0(4) . . ?
C11B Sm1 C12B 30.5(4) . . ?
C11B Sm1 C13B 51.3(4) . . ?
C11B Sm1 C14B 51.8(4) . . ?
C15B Sm1 C3 144.4(4) . . ?
C15B Sm1 C2 171.1(3) . . ?
C15B Sm1 C45 159.0(3) . . ?
C15B Sm1 C5 136.6(4) . . ?
C15B Sm1 C4 131.3(4) . . ?
C15B Sm1 C14B 31.3(5) . . ?
C12B Sm1 C3 93.2(3) . . ?
C12B Sm1 C2 122.7(3) . . ?
C12B Sm1 C45 136.8(3) . . ?
C12B Sm1 C5 112.3(3) . . ?
C12B Sm1 C4 87.7(3) . . ?
C12B Sm1 C15B 51.2(4) . . ?
C12B Sm1 C13B 30.5(4) . . ?
C12B Sm1 C14B 50.5(4) . . ?
C13B Sm1 C3 98.1(4) . . ?
C13B Sm1 C2 119.7(3) . . ?
C13B Sm1 C45 147.7(4) . . ?
C13B Sm1 C5 136.9(4) . . ?
C13B Sm1 C4 107.1(4) . . ?
C13B Sm1 C15B 51.6(4) . . ?
C13B Sm1 C14B 30.8(4) . . ?
C14B Sm1 C3 127.4(4) . . ?
C14B Sm1 C2 140.5(4) . . ?
C14B Sm1 C45 167.4(4) . . ?
C14B Sm1 C5 162.0(3) . . ?
C14B Sm1 C4 136.7(3) . . ?
S2 Sm2 S1 64.86(8) . . ?
C22 Sm2 S2 116.37(18) . . ?
C22 Sm2 S1 131.8(2) . . ?
C22 Sm2 C35 124.8(3) . . ?
C22 Sm2 C21 30.6(3) . . ?
C22 Sm2 C25 49.7(3) . . ?
C22 Sm2 C34 95.6(3) . . ?
C22 Sm2 C31 138.3(3) . . ?
C22 Sm2 C24 50.1(3) . . ?
C22 Sm2 C23 31.1(2) . . ?
C22 Sm2 C33 88.6(3) . . ?
C35 Sm2 S2 83.03(19) . . ?
C35 Sm2 S1 103.4(2) . . ?
C21 Sm2 S2 87.4(2) . . ?
C21 Sm2 S1 112.0(3) . . ?
C21 Sm2 C35 134.9(3) . . ?
C21 Sm2 C25 29.5(3) . . ?
C21 Sm2 C34 113.1(3) . . ?
C21 Sm2 C31 162.5(3) . . ?
C21 Sm2 C24 49.5(2) . . ?
C21 Sm2 C33 116.5(3) . . ?
C25 Sm2 S2 84.83(17) . . ?
C25 Sm2 S1 84.5(2) . . ?
C25 Sm2 C35 160.9(2) . . ?
C25 Sm2 C34 142.3(3) . . ?
C25 Sm2 C31 167.9(3) . . ?
C25 Sm2 C33 136.9(3) . . ?
C34 Sm2 S2 102.48(17) . . ?
C34 Sm2 S1 132.26(19) . . ?
C34 Sm2 C35 29.8(2) . . ?
C34 Sm2 C31 49.4(3) . . ?
C34 Sm2 C33 29.8(2) . . ?
C31 Sm2 S2 95.7(2) . . ?
C31 Sm2 S1 84.8(2) . . ?
C31 Sm2 C35 29.7(2) . . ?
C24 Sm2 S2 111.1(2) . . ?
C24 Sm2 S1 83.2(2) . . ?
C24 Sm2 C35 165.9(3) . . ?
C24 Sm2 C25 30.1(2) . . ?
C24 Sm2 C34 139.9(3) . . ?
C24 Sm2 C31 142.2(2) . . ?
C24 Sm2 C33 117.1(3) . . ?
C23 Sm2 S2 133.63(19) . . ?
C23 Sm2 S1 109.9(2) . . ?
C23 Sm2 C35 138.4(3) . . ?
C23 Sm2 C21 50.1(2) . . ?
C23 Sm2 C25 49.3(2) . . ?
C23 Sm2 C34 110.4(3) . . ?
C23 Sm2 C31 130.5(3) . . ?
C23 Sm2 C24 29.5(3) . . ?
C23 Sm2 C33 89.9(3) . . ?
C32 Sm2 S2 126.0(2) . . ?
C32 Sm2 S1 98.7(2) . . ?
C32 Sm2 C22 112.1(3) . . ?
C32 Sm2 C35 49.5(2) . . ?
C32 Sm2 C21 142.6(3) . . ?
C32 Sm2 C25 147.5(2) . . ?
C32 Sm2 C34 49.7(2) . . ?
C32 Sm2 C31 30.3(3) . . ?
C32 Sm2 C24 117.7(3) . . ?
C32 Sm2 C23 100.3(3) . . ?
C32 Sm2 C33 30.3(3) . . ?
C33 Sm2 S2 130.8(2) . . ?
C33 Sm2 S1 128.9(2) . . ?
C33 Sm2 C35 49.1(3) . . ?
C33 Sm2 C31 49.6(3) . . ?
C1 S2 Sm2 88.0(3) . . ?
C1 S1 Sm2 87.3(4) . . ?
C1 O1 Sm1 171.0(6) . . ?
C44 O2 Sm1 119.4(6) . . ?
C41 O2 Sm1 130.0(5) . . ?
C41 O2 C44 110.5(7) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
C21 C22 Sm2 75.5(5) . . ?
C21 C22 C23 106.1(7) . . ?
C21 C22 C27A 133.6(9) . . ?
C21 C22 C27B 115.9(9) . . ?
C23 C22 Sm2 75.0(5) . . ?
C23 C22 C27A 118.9(9) . . ?
C23 C22 C27B 137.3(9) . . ?
C27A C22 Sm2 124.8(8) . . ?
C27B C22 Sm2 121.8(8) . . ?
C40 C35 Sm2 121.6(5) . . ?
C34 C35 Sm2 73.5(5) . . ?
C34 C35 C40 127.1(7) . . ?
C31 C35 Sm2 73.6(5) . . ?
C31 C35 C40 125.1(9) . . ?
C31 C35 C34 107.7(7) . . ?
O2 C44 H44A 111.0 . . ?
O2 C44 H44B 111.0 . . ?
O2 C44 H44C 111.7 . . ?
O2 C44 H44D 111.7 . . ?
O2 C44 C43A 104.0(11) . . ?
O2 C44 C43B 100.6(10) . . ?
H44A C44 H44B 109.0 . . ?
H44C C44 H44D 109.4 . . ?
C43A C44 H44A 111.0 . . ?
C43A C44 H44B 111.0 . . ?
C43B C44 H44C 111.7 . . ?
C43B C44 H44D 111.7 . . ?
C2 C3 Sm1 75.8(4) . . ?
C2 C3 C4 106.2(7) . . ?
C2 C3 C8B 114.5(10) . . ?
C2 C3 C8A 132.3(9) . . ?
C4 C3 Sm1 75.2(4) . . ?
C4 C3 C8B 138.8(10) . . ?
C4 C3 C8A 121.1(9) . . ?
C8B C3 Sm1 120.4(8) . . ?
C8A C3 Sm1 120.3(7) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
C22 C21 Sm2 73.9(5) . . ?
C22 C21 C26A 132.5(12) . . ?
C22 C21 C26B 115.6(11) . . ?
C25 C21 Sm2 75.5(5) . . ?
C25 C21 C22 108.3(7) . . ?
C25 C21 C26A 118.6(12) . . ?
C25 C21 C26B 136.0(11) . . ?
C26A C21 Sm2 122.8(10) . . ?
C26B C21 Sm2 119.3(9) . . ?
C21 C25 Sm2 75.0(6) . . ?
C21 C25 C24 109.0(8) . . ?
C21 C25 C30A 132.8(9) . . ?
C21 C25 C30B 114.7(10) . . ?
C24 C25 Sm2 74.8(5) . . ?
C24 C25 C30A 118.1(10) . . ?
C24 C25 C30B 136.0(11) . . ?
C30A C25 Sm2 119.2(7) . . ?
C30B C25 Sm2 120.8(8) . . ?
C35 C34 Sm2 76.7(5) . . ?
C35 C34 C39 125.7(7) . . ?
C33 C34 Sm2 75.1(5) . . ?
C33 C34 C35 108.6(7) . . ?
C33 C34 C39 125.6(8) . . ?
C39 C34 Sm2 118.2(5) . . ?
C3 C2 Sm1 74.1(4) . . ?
C3 C2 C7B 130.3(9) . . ?
C3 C2 C7A 118.0(11) . . ?
C45 C2 Sm1 74.7(3) . . ?
C45 C2 C3 108.8(6) . . ?
C45 C2 C7B 120.5(8) . . ?
C45 C2 C7A 133.2(11) . . ?
C7B C2 Sm1 123.1(7) . . ?
C7A C2 Sm1 119.0(12) . . ?
O2 C41 H41C 109.9 . . ?
O2 C41 H41D 109.9 . . ?
O2 C41 H41A 111.6 . . ?
O2 C41 H41B 111.6 . . ?
O2 C41 C42A 101.0(8) . . ?
H41C C41 H41D 108.3 . . ?
H41A C41 H41B 109.4 . . ?
C42A C41 H41A 111.6 . . ?
C42A C41 H41B 111.6 . . ?
C42B C41 O2 109.1(10) . . ?
C42B C41 H41C 109.9 . . ?
C42B C41 H41D 109.9 . . ?
C2 C45 Sm1 75.5(4) . . ?
C2 C45 C6A 121.1(11) . . ?
C2 C45 C6B 130.8(10) . . ?
C5 C45 Sm1 75.6(4) . . ?
C5 C45 C2 109.8(6) . . ?
C5 C45 C6A 128.8(12) . . ?
C5 C45 C6B 119.2(10) . . ?
C6A C45 Sm1 120.3(12) . . ?
C6B C45 Sm1 118.8(9) . . ?
C35 C31 Sm2 76.7(5) . . ?
C35 C31 C36 125.0(8) . . ?
C35 C31 C32 107.7(8) . . ?
C36 C31 Sm2 117.9(6) . . ?
C32 C31 Sm2 72.7(5) . . ?
C32 C31 C36 127.3(8) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C24 Sm2 75.1(5) . . ?
C25 C24 C29B 117.1(10) . . ?
C25 C24 C29A 136.6(10) . . ?
C23 C24 Sm2 74.9(5) . . ?
C23 C24 C25 108.3(7) . . ?
C23 C24 C29B 134.5(9) . . ?
C23 C24 C29A 115.1(9) . . ?
C29B C24 Sm2 118.4(7) . . ?
C29A C24 Sm2 116.9(7) . . ?
C45 C5 Sm1 74.8(4) . . ?
C45 C5 C4 105.8(6) . . ?
C45 C5 C10A 122.8(9) . . ?
C45 C5 C10B 136.4(9) . . ?
C4 C5 Sm1 74.1(4) . . ?
C4 C5 C10A 131.1(9) . . ?
C4 C5 C10B 117.6(8) . . ?
C10A C5 Sm1 121.5(8) . . ?
C10B C5 Sm1 119.9(8) . . ?
C22 C23 Sm2 73.9(5) . . ?
C22 C23 C28A 134.5(11) . . ?
C22 C23 C28B 118.8(10) . . ?
C24 C23 Sm2 75.6(5) . . ?
C24 C23 C22 108.3(6) . . ?
C24 C23 C28A 116.9(10) . . ?
C24 C23 C28B 133.0(10) . . ?
C28A C23 Sm2 121.4(9) . . ?
C28B C23 Sm2 117.8(8) . . ?
C3 C4 Sm1 74.5(4) . . ?
C3 C4 C5 109.3(6) . . ?
C3 C4 C9B 110.2(9) . . ?
C3 C4 C9A 132.5(9) . . ?
C5 C4 Sm1 75.2(4) . . ?
C5 C4 C9B 138.2(9) . . ?
C5 C4 C9A 117.8(9) . . ?
C9B C4 Sm1 128.8(6) . . ?
C9A C4 Sm1 122.5(6) . . ?
C37 C32 Sm2 114.8(6) . . ?
C31 C32 Sm2 77.0(5) . . ?
C31 C32 C37 126.1(8) . . ?
C33 C32 Sm2 76.9(5) . . ?
C33 C32 C37 125.6(8) . . ?
C33 C32 C31 108.3(7) . . ?
C38 C33 Sm2 125.7(6) . . ?
C34 C33 Sm2 75.1(5) . . ?
C34 C33 C38 125.7(8) . . ?
C34 C33 C32 107.6(8) . . ?
C32 C33 Sm2 72.8(5) . . ?
C32 C33 C38 125.9(7) . . ?
S1 C1 S2 119.8(7) . . ?
O1 C1 S2 119.4(7) . . ?
O1 C1 S1 120.8(8) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C27A H27A 109.5 . . ?
C22 C27A H27B 109.5 . . ?
C22 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C44 C43A H43A 112.6 . . ?
C44 C43A H43B 112.6 . . ?
C44 C43A C42A 95.7(12) . . ?
H43A C43A H43B 110.1 . . ?
C42A C43A H43A 112.6 . . ?
C42A C43A H43B 112.6 . . ?
C45 C6A H6AA 109.5 . . ?
C45 C6A H6AB 109.5 . . ?
C45 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C23 C28A H28A 109.5 . . ?
C23 C28A H28B 109.5 . . ?
C23 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C5 C10A H10A 109.5 . . ?
C5 C10A H10B 109.5 . . ?
C5 C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C25 C30A H30A 109.5 . . ?
C25 C30A H30B 109.5 . . ?
C25 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C41 C42A H42A 111.7 . . ?
C41 C42A H42B 111.7 . . ?
C43A C42A C41 100.4(11) . . ?
C43A C42A H42A 111.7 . . ?
C43A C42A H42B 111.7 . . ?
H42A C42A H42B 109.5 . . ?
C21 C26A H26A 109.5 . . ?
C21 C26A H26B 109.5 . . ?
C21 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C14B C19B H19A 109.5 . . ?
C14B C19B H19B 109.5 . . ?
C14B C19B H19C 109.5 . . ?
C24 C29B H29A 109.5 . . ?
C24 C29B H29B 109.5 . . ?
C24 C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C16B C11B Sm1 121.0(11) . . ?
C15B C11B Sm1 77.8(9) . . ?
C15B C11B C16B 119.9(13) . . ?
C12B C11B Sm1 77.2(8) . . ?
C12B C11B C16B 130.2(13) . . ?
C12B C11B C15B 108.8(10) . . ?
C11B C16B H16A 109.5 . . ?
C11B C16B H16B 109.5 . . ?
C11B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C2 C7B H7BA 109.5 . . ?
C2 C7B H7BB 109.5 . . ?
C2 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C11B C15B Sm1 70.2(8) . . ?
C11B C15B C20B 132.6(14) . . ?
C11B C15B C14B 105.2(10) . . ?
C20B C15B Sm1 123.2(10) . . ?
C14B C15B Sm1 75.1(9) . . ?
C14B C15B C20B 122.1(14) . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C13B C18B H18A 109.5 . . ?
C13B C18B H18B 109.5 . . ?
C13B C18B H18C 109.5 . . ?
C15B C20B H20A 109.5 . . ?
C15B C20B H20B 109.5 . . ?
C15B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C12B C17B H17A 109.5 . . ?
C12B C17B H17B 109.5 . . ?
C12B C17B H17C 109.5 . . ?
C3 C8B H8BA 109.5 . . ?
C3 C8B H8BB 109.5 . . ?
C3 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C11B C12B Sm1 72.3(9) . . ?
C11B C12B C17B 122.3(12) . . ?
C11B C12B C13B 110.0(9) . . ?
C17B C12B Sm1 135.3(9) . . ?
C13B C12B Sm1 75.6(8) . . ?
C13B C12B C17B 124.4(14) . . ?
C4 C9B H9BA 109.5 . . ?
C4 C9B H9BB 109.5 . . ?
C4 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C18B C13B Sm1 129.7(10) . . ?
C12B C13B Sm1 73.9(9) . . ?
C12B C13B C18B 124.4(13) . . ?
C12B C13B C14B 108.1(11) . . ?
C14B C13B Sm1 76.1(8) . . ?
C14B C13B C18B 125.2(15) . . ?
C19B C14B Sm1 126.7(9) . . ?
C15B C14B Sm1 73.6(8) . . ?
C15B C14B C19B 121.8(16) . . ?
C13B C14B Sm1 73.1(9) . . ?
C13B C14B C19B 129.8(16) . . ?
C13B C14B C15B 107.7(10) . . ?
O3 Sm4 O4 87.7(2) . . ?
O3 Sm4 C63B 83.6(2) . . ?
O3 Sm4 C64B 111.1(2) . . ?
O3 Sm4 C72B 120.7(3) . . ?
O3 Sm4 C73B 128.7(3) . . ?
O3 Sm4 C74B 100.7(2) . . ?
O3 Sm4 C75B 78.9(2) . . ?
O3 Sm4 C76B 89.7(2) . . ?
O3 Sm4 C63A 91.6(3) . . ?
O3 Sm4 C62A 80.9(2) . . ?
O3 Sm4 C66A 103.8(2) . . ?
O4 Sm4 C63B 90.6(2) . . ?
O4 Sm4 C64B 80.2(2) . . ?
O4 Sm4 C72B 122.0(2) . . ?
O4 Sm4 C73B 91.1(2) . . ?
O4 Sm4 C74B 76.7(2) . . ?
O4 Sm4 C75B 96.2(2) . . ?
O4 Sm4 C76B 125.2(2) . . ?
O4 Sm4 C63A 81.7(2) . . ?
O4 Sm4 C62A 109.9(3) . . ?
O4 Sm4 C66A 130.3(2) . . ?
C63B Sm4 C64B 30.03(7) . . ?
C63B Sm4 C75B 160.9(2) . . ?
C64B Sm4 C75B 169.0(2) . . ?
C72B Sm4 C63B 137.52(19) . . ?
C72B Sm4 C64B 122.9(2) . . ?
C72B Sm4 C73B 31.09(11) . . ?
C72B Sm4 C74B 50.65(14) . . ?
C72B Sm4 C75B 50.58(14) . . ?
C72B Sm4 C76B 31.02(10) . . ?
C73B Sm4 C63B 147.7(2) . . ?
C73B Sm4 C64B 119.2(2) . . ?
C73B Sm4 C74B 30.43(10) . . ?
C73B Sm4 C75B 50.23(13) . . ?
C73B Sm4 C76B 50.92(15) . . ?
C74B Sm4 C63B 166.3(2) . . ?
C74B Sm4 C64B 139.5(2) . . ?
C74B Sm4 C75B 30.04(9) . . ?
C76B Sm4 C63B 143.35(19) . . ?
C76B Sm4 C64B 148.8(2) . . ?
C76B Sm4 C74B 50.21(13) . . ?
C76B Sm4 C75B 30.35(9) . . ?
C63A Sm4 C66A 50.31(13) . . ?
C62A Sm4 C63A 30.75(10) . . ?
C62A Sm4 C66A 30.63(9) . . ?
S3 Sm3 S4 64.59(8) . . ?
C48 Sm3 S3 95.89(19) . . ?
C48 Sm3 S4 85.25(18) . . ?
C48 Sm3 C59 138.0(3) . . ?
C48 Sm3 C60 129.6(2) . . ?
C48 Sm3 C47 30.6(2) . . ?
C57 Sm3 S3 86.1(2) . . ?
C57 Sm3 S4 84.6(3) . . ?
C57 Sm3 C48 167.6(3) . . ?
C57 Sm3 C59 49.1(3) . . ?
C57 Sm3 C50 136.1(3) . . ?
C57 Sm3 C58 30.3(3) . . ?
C57 Sm3 C60 49.2(3) . . ?
C57 Sm3 C47 160.6(3) . . ?
C57 Sm3 C61 29.6(2) . . ?
C59 Sm3 S3 116.6(2) . . ?
C59 Sm3 S4 131.5(2) . . ?
C59 Sm3 C47 125.7(3) . . ?
C51 Sm3 S3 99.47(19) . . ?
C51 Sm3 S4 131.7(2) . . ?
C51 Sm3 C48 49.6(3) . . ?
C51 Sm3 C57 142.2(3) . . ?
C51 Sm3 C59 96.8(3) . . ?
C51 Sm3 C50 30.5(2) . . ?
C51 Sm3 C58 112.0(3) . . ?
C51 Sm3 C60 111.2(3) . . ?
C51 Sm3 C47 29.4(3) . . ?
C51 Sm3 C61 140.6(3) . . ?
C51 Sm3 C49 49.8(2) . . ?
C50 Sm3 S3 129.01(16) . . ?
C50 Sm3 S4 130.93(17) . . ?
C50 Sm3 C48 49.9(2) . . ?
C50 Sm3 C59 88.2(3) . . ?
C50 Sm3 C58 114.4(3) . . ?
C50 Sm3 C60 89.5(2) . . ?
C50 Sm3 C47 49.8(3) . . ?
C50 Sm3 C61 117.0(3) . . ?
C58 Sm3 S3 88.4(2) . . ?
C58 Sm3 S4 112.7(3) . . ?
C58 Sm3 C48 161.5(3) . . ?
C58 Sm3 C59 29.6(3) . . ?
C58 Sm3 C60 49.6(2) . . ?
C58 Sm3 C47 134.0(3) . . ?
C58 Sm3 C61 49.4(2) . . ?
C60 Sm3 S3 134.48(19) . . ?
C60 Sm3 S4 111.2(2) . . ?
C60 Sm3 C59 30.1(2) . . ?
C60 Sm3 C47 138.7(3) . . ?
C47 Sm3 S3 81.1(2) . . ?
C47 Sm3 S4 102.8(2) . . ?
C61 Sm3 S3 112.3(2) . . ?
C61 Sm3 S4 84.4(2) . . ?
C61 Sm3 C48 141.8(2) . . ?
C61 Sm3 C59 48.8(3) . . ?
C61 Sm3 C60 29.4(2) . . ?
C61 Sm3 C47 166.6(3) . . ?
C49 Sm3 S3 125.2(2) . . ?
C49 Sm3 S4 100.5(2) . . ?
C49 Sm3 C48 29.5(2) . . ?
C49 Sm3 C57 147.6(3) . . ?
C49 Sm3 C59 111.8(3) . . ?
C49 Sm3 C50 30.6(2) . . ?
C49 Sm3 C58 141.1(3) . . ?
C49 Sm3 C60 100.3(3) . . ?
C49 Sm3 C47 49.5(2) . . ?
C49 Sm3 C61 118.4(3) . . ?
C46 S3 Sm3 87.5(4) . . ?
C46 S4 Sm3 86.4(4) . . ?
C46 O3 Sm4 170.5(7) . . ?
C82 O4 Sm4 134.4(5) . . ?
C82 O4 C85A 101.0(9) . . ?
C85B O4 Sm4 115.2(9) . . ?
C85B O4 C82 109.7(9) . . ?
C85A O4 Sm4 123.3(9) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
O4 C82 H82A 112.1 . . ?
O4 C82 H82B 112.1 . . ?
O4 C82 H82C 109.8 . . ?
O4 C82 H82D 109.8 . . ?
O4 C82 C83B 98.4(12) . . ?
H82A C82 H82B 109.7 . . ?
H82C C82 H82D 108.2 . . ?
C83B C82 H82A 112.1 . . ?
C83B C82 H82B 112.1 . . ?
C83A C82 O4 109.4(9) . . ?
C83A C82 H82C 109.8 . . ?
C83A C82 H82D 109.8 . . ?
C47 C48 Sm3 75.7(5) . . ?
C47 C48 C53 125.0(8) . . ?
C49 C48 Sm3 74.1(5) . . ?
C49 C48 C47 107.8(7) . . ?
C49 C48 C53 127.1(8) . . ?
C53 C48 Sm3 118.7(5) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
C58 C57 Sm3 75.8(6) . . ?
C58 C57 C57B 115.1(9) . . ?
C58 C57 C57A 136.8(10) . . ?
C61 C57 Sm3 76.3(5) . . ?
C61 C57 C58 108.4(9) . . ?
C61 C57 C57B 136.0(11) . . ?
C61 C57 C57A 114.6(11) . . ?
C57B C57 Sm3 119.8(7) . . ?
C57A C57 Sm3 117.4(9) . . ?
C58 C59 Sm3 74.3(6) . . ?
C58 C59 C60 108.5(9) . . ?
C58 C59 C59A 111.6(10) . . ?
C58 C59 C59B 132.8(9) . . ?
C60 C59 Sm3 74.5(5) . . ?
C60 C59 C59A 139.7(12) . . ?
C60 C59 C59B 118.3(9) . . ?
C59A C59 Sm3 119.6(8) . . ?
C59B C59 Sm3 122.5(7) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
C56 C51 Sm3 119.3(5) . . ?
C50 C51 Sm3 75.4(4) . . ?
C50 C51 C56 122.7(9) . . ?
C47 C51 Sm3 77.6(6) . . ?
C47 C51 C56 127.0(7) . . ?
C47 C51 C50 110.0(7) . . ?
C51 C50 Sm3 74.1(4) . . ?
C51 C50 C49 105.7(8) . . ?
C51 C50 C55 127.4(8) . . ?
C49 C50 Sm3 74.1(5) . . ?
C49 C50 C55 125.8(7) . . ?
C55 C50 Sm3 126.3(5) . . ?
C57 C58 Sm3 73.8(6) . . ?
C57 C58 C58B 132.7(10) . . ?
C57 C58 C58A 111.1(12) . . ?
C59 C58 Sm3 76.1(5) . . ?
C59 C58 C57 106.8(7) . . ?
C59 C58 C58B 120.5(10) . . ?
C59 C58 C58A 142.1(13) . . ?
C58B C58 Sm3 114.0(7) . . ?
C58A C58 Sm3 116.4(10) . . ?
C59 C60 Sm3 75.4(5) . . ?
C59 C60 C60A 116.1(11) . . ?
C59 C60 C60B 134.5(10) . . ?
C61 C60 Sm3 74.9(5) . . ?
C61 C60 C59 107.1(7) . . ?
C61 C60 C60A 135.7(10) . . ?
C61 C60 C60B 117.8(9) . . ?
C60A C60 Sm3 124.0(8) . . ?
C60B C60 Sm3 121.9(7) . . ?
C52 C47 Sm3 122.6(6) . . ?
C48 C47 Sm3 73.7(5) . . ?
C48 C47 C52 128.8(10) . . ?
C51 C47 Sm3 73.0(5) . . ?
C51 C47 C52 124.1(9) . . ?
C51 C47 C48 106.9(7) . . ?
C57 C61 Sm3 74.1(5) . . ?
C57 C61 C61B 117.8(11) . . ?
C57 C61 C61A 134.2(12) . . ?
C60 C61 Sm3 75.6(5) . . ?
C60 C61 C57 109.1(8) . . ?
C60 C61 C61B 133.1(10) . . ?
C60 C61 C61A 116.4(11) . . ?
C61B C61 Sm3 117.5(8) . . ?
C61A C61 Sm3 111.5(9) . . ?
S3 C46 S4 121.5(7) . . ?
O3 C46 S3 120.1(7) . . ?
O3 C46 S4 118.5(8) . . ?
C48 C49 Sm3 76.5(5) . . ?
C48 C49 C54 126.6(8) . . ?
C48 C49 C50 109.6(6) . . ?
C54 C49 Sm3 117.3(6) . . ?
C50 C49 Sm3 75.3(5) . . ?
C50 C49 C54 123.7(8) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C59A H59A 109.5 . . ?
C59 C59A H59B 109.5 . . ?
C59 C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C60 C60A H60A 109.5 . . ?
C60 C60A H60B 109.5 . . ?
C60 C60A H60C 109.5 . . ?
H60A C60A H60B 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
H84A C84B H84B 108.2 . . ?
C85B C84B H84A 109.7 . . ?
C85B C84B H84B 109.7 . . ?
C83B C84B H84A 109.7 . . ?
C83B C84B H84B 109.7 . . ?
C83B C84B C85B 110(2) . . ?
C62B C63B Sm4 75.8(2) . . ?
C62B C63B C68B 126.0 . . ?
C64B C63B Sm4 75.1(2) . . ?
C64B C63B C62B 108.0 . . ?
C64B C63B C68B 126.0 . . ?
C68B C63B Sm4 115.3(2) . . ?
C63B C62B Sm4 74.3(2) . . ?
C63B C62B C67B 126.0 . . ?
C66B C62B Sm4 75.7(2) . . ?
C66B C62B C63B 108.0 . . ?
C66B C62B C67B 126.0 . . ?
C67B C62B Sm4 116.1(2) . . ?
C62B C66B Sm4 74.5(2) . . ?
C62B C66B C71B 126.0 . . ?
C65B C66B Sm4 74.7(2) . . ?
C65B C66B C62B 108.0 . . ?
C65B C66B C71B 126.0 . . ?
C71B C66B Sm4 116.8(2) . . ?
C66B C65B Sm4 75.5(2) . . ?
C66B C65B C64B 108.0 . . ?
C66B C65B C70B 126.0 . . ?
C64B C65B Sm4 74.2(2) . . ?
C64B C65B C70B 126.0 . . ?
C70B C65B Sm4 116.3(2) . . ?
C63B C64B Sm4 74.9(2) . . ?
C63B C64B C65B 108.0 . . ?
C63B C64B C69B 126.0 . . ?
C65B C64B Sm4 75.9(2) . . ?
C65B C64B C69B 126.0 . . ?
C69B C64B Sm4 115.4(2) . . ?
C63B C68B H68A 109.5 . . ?
C63B C68B H68B 109.5 . . ?
C63B C68B H68C 109.5 . . ?
H68A C68B H68B 109.5 . . ?
H68A C68B H68C 109.5 . . ?
H68B C68B H68C 109.5 . . ?
C62B C67B H67A 109.5 . . ?
C62B C67B H67B 109.5 . . ?
C62B C67B H67C 109.5 . . ?
H67A C67B H67B 109.5 . . ?
H67A C67B H67C 109.5 . . ?
H67B C67B H67C 109.5 . . ?
C66B C71B H71A 109.5 . . ?
C66B C71B H71B 109.5 . . ?
C66B C71B H71C 109.5 . . ?
H71A C71B H71B 109.5 . . ?
H71A C71B H71C 109.5 . . ?
H71B C71B H71C 109.5 . . ?
C65B C70B H70A 109.5 . . ?
C65B C70B H70B 109.5 . . ?
C65B C70B H70C 109.5 . . ?
H70A C70B H70B 109.5 . . ?
H70A C70B H70C 109.5 . . ?
H70B C70B H70C 109.5 . . ?
C64B C69B H69A 109.5 . . ?
C64B C69B H69B 109.5 . . ?
C64B C69B H69C 109.5 . . ?
H69A C69B H69B 109.5 . . ?
H69A C69B H69C 109.5 . . ?
H69B C69B H69C 109.5 . . ?
C61 C61B H61A 109.5 . . ?
C61 C61B H61B 109.5 . . ?
C61 C61B H61C 109.5 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?
O4 C85B C84B 105.6(16) . . ?
O4 C85B H85A 110.6 . . ?
O4 C85B H85B 110.6 . . ?
C84B C85B H85A 110.6 . . ?
C84B C85B H85B 110.6 . . ?
H85A C85B H85B 108.8 . . ?
C82 C83B H83A 109.8 . . ?
C82 C83B H83B 109.8 . . ?
C84B C83B C82 110(2) . . ?
C84B C83B H83A 109.8 . . ?
C84B C83B H83B 109.8 . . ?
H83A C83B H83B 108.2 . . ?
C73B C72B Sm4 75.9(3) . . ?
C73B C72B C76B 108.0 . . ?
C73B C72B C77B 126.0 . . ?
C76B C72B Sm4 76.3(3) . . ?
C76B C72B C77B 126.0 . . ?
C77B C72B Sm4 114.1(3) . . ?
C72B C73B Sm4 73.0(3) . . ?
C72B C73B C78B 126.0 . . ?
C74B C73B Sm4 77.5(3) . . ?
C74B C73B C72B 108.0 . . ?
C74B C73B C78B 126.0 . . ?
C78B C73B Sm4 115.7(2) . . ?
C73B C74B Sm4 72.1(3) . . ?
C73B C74B C75B 108.0 . . ?
C73B C74B C79B 126.0 . . ?
C75B C74B Sm4 75.2(3) . . ?
C75B C74B C79B 126.0 . . ?
C79B C74B Sm4 118.6(3) . . ?
C74B C75B Sm4 74.8(3) . . ?
C74B C75B C80B 126.0 . . ?
C76B C75B Sm4 72.3(3) . . ?
C76B C75B C74B 108.0 . . ?
C76B C75B C80B 126.0 . . ?
C80B C75B Sm4 118.9(3) . . ?
C72B C76B Sm4 72.6(3) . . ?
C72B C76B C75B 108.0 . . ?
C72B C76B C81B 126.0 . . ?
C75B C76B Sm4 77.4(3) . . ?
C75B C76B C81B 126.0 . . ?
C81B C76B Sm4 116.1(3) . . ?
C72B C77B H77A 109.5 . . ?
C72B C77B H77B 109.5 . . ?
C72B C77B H77C 109.5 . . ?
H77A C77B H77B 109.5 . . ?
H77A C77B H77C 109.5 . . ?
H77B C77B H77C 109.5 . . ?
C73B C78B H78A 109.5 . . ?
C73B C78B H78B 109.5 . . ?
C73B C78B H78C 109.5 . . ?
H78A C78B H78B 109.5 . . ?
H78A C78B H78C 109.5 . . ?
H78B C78B H78C 109.5 . . ?
C74B C79B H79A 109.5 . . ?
C74B C79B H79B 109.5 . . ?
C74B C79B H79C 109.5 . . ?
H79A C79B H79B 109.5 . . ?
H79A C79B H79C 109.5 . . ?
H79B C79B H79C 109.5 . . ?
C75B C80B H80A 109.5 . . ?
C75B C80B H80B 109.5 . . ?
C75B C80B H80C 109.5 . . ?
H80A C80B H80B 109.5 . . ?
H80A C80B H80C 109.5 . . ?
H80B C80B H80C 109.5 . . ?
C76B C81B H81A 109.5 . . ?
C76B C81B H81B 109.5 . . ?
C76B C81B H81C 109.5 . . ?
H81A C81B H81B 109.5 . . ?
H81A C81B H81C 109.5 . . ?
H81B C81B H81C 109.5 . . ?
C57 C57B H57A 109.5 . . ?
C57 C57B H57B 109.5 . . ?
C57 C57B H57C 109.5 . . ?
H57A C57B H57B 109.5 . . ?
H57A C57B H57C 109.5 . . ?
H57B C57B H57C 109.5 . . ?
C58 C58B H58A 109.5 . . ?
C58 C58B H58B 109.5 . . ?
C58 C58B H58C 109.5 . . ?
H58A C58B H58B 109.5 . . ?
H58A C58B H58C 109.5 . . ?
H58B C58B H58C 109.5 . . ?
C61 C61A H61D 109.5 . . ?
C61 C61A H61E 109.5 . . ?
C61 C61A H61F 109.5 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C5 C10B H10D 109.5 . . ?
C5 C10B H10E 109.5 . . ?
C5 C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
O4 C85A H85C 107.7 . . ?
O4 C85A H85D 107.7 . . ?
H85C C85A H85D 107.1 . . ?
C84A C85A O4 119(2) . . ?
C84A C85A H85C 107.7 . . ?
C84A C85A H85D 107.7 . . ?
C57 C57A H57D 109.5 . . ?
C57 C57A H57E 109.5 . . ?
C57 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C58 C58A H58D 109.5 . . ?
C58 C58A H58E 109.5 . . ?
C58 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C22 C27B H27D 109.5 . . ?
C22 C27B H27E 109.5 . . ?
C22 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C82 C83A H83C 113.0 . . ?
C82 C83A H83D 113.0 . . ?
C82 C83A C84A 93.8(12) . . ?
H83C C83A H83D 110.4 . . ?
C84A C83A H83C 113.0 . . ?
C84A C83A H83D 113.0 . . ?
C85A C84A C83A 101.4(17) . . ?
C85A C84A H84C 111.5 . . ?
C85A C84A H84D 111.5 . . ?
C83A C84A H84C 111.5 . . ?
C83A C84A H84D 111.5 . . ?
H84C C84A H84D 109.3 . . ?
C76A C75A Sm4 77.4(2) . . ?
C76A C75A C80A 126.0 . . ?
C74A C75A Sm4 75.0(2) . . ?
C74A C75A C76A 108.0 . . ?
C74A C75A C80A 126.0 . . ?
C80A C75A Sm4 113.9(2) . . ?
C75A C76A Sm4 73.5(2) . . ?
C75A C76A C72A 108.0 . . ?
C75A C76A C81A 126.0 . . ?
C72A C76A Sm4 76.5(2) . . ?
C72A C76A C81A 126.0 . . ?
C81A C76A Sm4 116.0(2) . . ?
C76A C72A Sm4 74.8(2) . . ?
C76A C72A C0AA 126.0 . . ?
C73A C72A Sm4 74.2(2) . . ?
C73A C72A C76A 108.0 . . ?
C73A C72A C0AA 126.0 . . ?
C0AA C72A Sm4 117.02(19) . . ?
C72A C73A Sm4 77.0(2) . . ?
C72A C73A C74A 108.0 . . ?
C72A C73A C78A 126.0 . . ?
C74A C73A Sm4 73.7(2) . . ?
C74A C73A C78A 126.0 . . ?
C78A C73A Sm4 115.50(19) . . ?
C75A C74A Sm4 75.6(2) . . ?
C75A C74A C73A 108.0 . . ?
C75A C74A C79A 126.0 . . ?
C73A C74A Sm4 77.2(2) . . ?
C73A C74A C79A 126.0 . . ?
C79A C74A Sm4 113.56(19) . . ?
C75A C80A H80D 109.5 . . ?
C75A C80A H80E 109.5 . . ?
C75A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C76A C81A H81D 109.5 . . ?
C76A C81A H81E 109.5 . . ?
C76A C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C72A C0AA H0AA 109.5 . . ?
C72A C0AA H0AB 109.5 . . ?
C72A C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C73A C78A H78D 109.5 . . ?
C73A C78A H78E 109.5 . . ?
C73A C78A H78F 109.5 . . ?
H78D C78A H78E 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C74A C79A H79D 109.5 . . ?
C74A C79A H79E 109.5 . . ?
C74A C79A H79F 109.5 . . ?
H79D C79A H79E 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C13A C12A Sm1 77.2(2) . . ?
C13A C12A C11A 108.0 . . ?
C13A C12A C17A 126.0 . . ?
C11A C12A Sm1 73.6(2) . . ?
C11A C12A C17A 126.0 . . ?
C17A C12A Sm1 115.4(2) . . ?
C12A C13A Sm1 73.9(2) . . ?
C12A C13A C18A 126.0 . . ?
C14A C13A Sm1 74.9(2) . . ?
C14A C13A C12A 108.0 . . ?
C14A C13A C18A 126.0 . . ?
C18A C13A Sm1 117.2(2) . . ?
C13A C14A Sm1 76.3(2) . . ?
C13A C14A C15A 108.0 . . ?
C13A C14A C19A 126.0 . . ?
C15A C14A Sm1 73.3(2) . . ?
C15A C14A C19A 126.0 . . ?
C19A C14A Sm1 116.4(2) . . ?
C14A C15A Sm1 77.6(2) . . ?
C14A C15A C11A 108.0 . . ?
C14A C15A C20A 126.0 . . ?
C11A C15A Sm1 74.6(2) . . ?
C11A C15A C20A 126.0 . . ?
C20A C15A Sm1 114.1(2) . . ?
C12A C11A Sm1 77.1(2) . . ?
C12A C11A C16A 126.0 . . ?
C15A C11A Sm1 75.9(2) . . ?
C15A C11A C12A 108.0 . . ?
C15A C11A C16A 126.0 . . ?
C16A C11A Sm1 113.5(2) . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C15A C20A H20D 109.5 . . ?
C15A C20A H20E 109.5 . . ?
C15A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C59 C59B H59D 109.5 . . ?
C59 C59B H59E 109.5 . . ?
C59 C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C45 C6B H6BA 109.5 . . ?
C45 C6B H6BB 109.5 . . ?
C45 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C41 C42B H42C 112.0 . . ?
C41 C42B H42D 112.0 . . ?
C41 C42B C43B 98.6(12) . . ?
H42C C42B H42D 109.7 . . ?
C43B C42B H42C 112.0 . . ?
C43B C42B H42D 112.0 . . ?
C2 C7A H7AA 109.5 . . ?
C2 C7A H7AB 109.5 . . ?
C2 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4 C9A H9AA 109.5 . . ?
C4 C9A H9AB 109.5 . . ?
C4 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C62A C63A Sm4 73.4(3) . . ?
C62A C63A C64A 108.0 . . ?
C62A C63A C68A 126.0 . . ?
C64A C63A Sm4 77.6(3) . . ?
C64A C63A C68A 126.0 . . ?
C68A C63A Sm4 115.2(3) . . ?
C63A C62A Sm4 75.9(3) . . ?
C63A C62A C67A 126.0 . . ?
C66A C62A Sm4 76.7(3) . . ?
C66A C62A C63A 108.0 . . ?
C66A C62A C67A 126.0 . . ?
C67A C62A Sm4 113.8(3) . . ?
C62A C66A Sm4 72.7(3) . . ?
C62A C66A C65A 108.0 . . ?
C62A C66A C71A 126.0 . . ?
C65A C66A Sm4 77.4(3) . . ?
C65A C66A C71A 126.0 . . ?
C71A C66A Sm4 116.0(3) . . ?
C66A C65A Sm4 72.6(3) . . ?
C66A C65A C70A 126.0 . . ?
C64A C65A Sm4 74.7(3) . . ?
C64A C65A C66A 108.0 . . ?
C64A C65A C70A 126.0 . . ?
C70A C65A Sm4 118.6(3) . . ?
C63A C64A Sm4 72.2(3) . . ?
C63A C64A C69A 126.0 . . ?
C65A C64A Sm4 75.6(3) . . ?
C65A C64A C63A 108.0 . . ?
C65A C64A C69A 126.0 . . ?
C69A C64A Sm4 118.1(3) . . ?
C63A C68A H68D 109.5 . . ?
C63A C68A H68E 109.5 . . ?
C63A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C62A C67A H67D 109.5 . . ?
C62A C67A H67E 109.5 . . ?
C62A C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C66A C71A H71D 109.5 . . ?
C66A C71A H71E 109.5 . . ?
C66A C71A H71F 109.5 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C65A C70A H70D 109.5 . . ?
C65A C70A H70E 109.5 . . ?
C65A C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C64A C69A H69D 109.5 . . ?
C64A C69A H69E 109.5 . . ?
C64A C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C3 C8A H8AA 109.5 . . ?
C3 C8A H8AB 109.5 . . ?
C3 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C24 C29A H29D 109.5 . . ?
C24 C29A H29E 109.5 . . ?
C24 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C44 C43B C42B 103.2(11) . . ?
C44 C43B H43C 111.1 . . ?
C44 C43B H43D 111.1 . . ?
C42B C43B H43C 111.1 . . ?
C42B C43B H43D 111.1 . . ?
H43C C43B H43D 109.1 . . ?
C25 C30B H30D 109.5 . . ?
C25 C30B H30E 109.5 . . ?
C25 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C21 C26B H26D 109.5 . . ?
C21 C26B H26E 109.5 . . ?
C21 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C60 C60B H60D 109.5 . . ?
C60 C60B H60E 109.5 . . ?
C60 C60B H60F 109.5 . . ?
H60D C60B H60E 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C23 C28B H28D 109.5 . . ?
C23 C28B H28E 109.5 . . ?
C23 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O2 C44 C43A 157.3(9) . . . . ?
Sm1 O2 C44 C43B 176.7(9) . . . . ?
Sm1 O2 C41 C42A 169.6(8) . . . . ?
Sm1 O2 C41 C42B 154.2(9) . . . . ?
Sm1 C3 C2 C45 67.2(4) . . . . ?
Sm1 C3 C2 C7B -120.2(10) . . . . ?
Sm1 C3 C2 C7A -114.8(14) . . . . ?
Sm1 C3 C4 C5 -67.7(5) . . . . ?
Sm1 C3 C4 C9B 126.2(7) . . . . ?
Sm1 C3 C4 C9A 120.1(10) . . . . ?
Sm1 C2 C45 C5 68.5(4) . . . . ?
Sm1 C2 C45 C6A -116.9(15) . . . . ?
Sm1 C2 C45 C6B -115.8(12) . . . . ?
Sm1 C45 C5 C4 68.2(4) . . . . ?
Sm1 C45 C5 C10A -118.0(10) . . . . ?
Sm1 C45 C5 C10B -117.6(13) . . . . ?
Sm1 C5 C4 C3 67.3(5) . . . . ?
Sm1 C5 C4 C9B -132.6(11) . . . . ?
Sm1 C5 C4 C9A -119.2(8) . . . . ?
Sm1 C11B C15B C20B -117.3(17) . . . . ?
Sm1 C11B C15B C14B 67.6(11) . . . . ?
Sm1 C11B C12B C17B 132.9(14) . . . . ?
Sm1 C11B C12B C13B -66.8(11) . . . . ?
Sm1 C15B C14B C19B -123.3(13) . . . . ?
Sm1 C15B C14B C13B 65.6(11) . . . . ?
Sm1 C12B C13B C18B 127.5(16) . . . . ?
Sm1 C12B C13B C14B -69.1(11) . . . . ?
Sm1 C13B C14B C19B 124.0(17) . . . . ?
Sm1 C13B C14B C15B -65.9(11) . . . . ?
Sm1 C12A C13A C14A -67.8(2) . . . . ?
Sm1 C12A C13A C18A 112.2(2) . . . . ?
Sm1 C12A C11A C15A 70.2(2) . . . . ?
Sm1 C12A C11A C16A -109.8(2) . . . . ?
Sm1 C13A C14A C15A -67.1(2) . . . . ?
Sm1 C13A C14A C19A 112.9(2) . . . . ?
Sm1 C14A C15A C11A -69.1(2) . . . . ?
Sm1 C14A C15A C20A 110.9(2) . . . . ?
Sm1 C15A C11A C12A -71.1(2) . . . . ?
Sm1 C15A C11A C16A 108.9(2) . . . . ?
Sm2 S2 C1 S1 1.5(6) . . . . ?
Sm2 S2 C1 O1 -178.9(9) . . . . ?
Sm2 S1 C1 S2 -1.4(6) . . . . ?
Sm2 S1 C1 O1 178.9(9) . . . . ?
Sm2 C22 C21 C25 68.3(7) . . . . ?
Sm2 C22 C21 C26A -120.0(15) . . . . ?
Sm2 C22 C21 C26B -115.2(11) . . . . ?
Sm2 C22 C23 C24 -68.5(7) . . . . ?
Sm2 C22 C23 C28A 118.5(15) . . . . ?
Sm2 C22 C23 C28B 113.3(10) . . . . ?
Sm2 C35 C34 C33 69.0(6) . . . . ?
Sm2 C35 C34 C39 -115.3(8) . . . . ?
Sm2 C35 C31 C36 114.9(9) . . . . ?
Sm2 C35 C31 C32 -66.7(7) . . . . ?
Sm2 C21 C25 C24 67.7(6) . . . . ?
Sm2 C21 C25 C30A -116.2(12) . . . . ?
Sm2 C21 C25 C30B -117.4(10) . . . . ?
Sm2 C25 C24 C23 68.2(7) . . . . ?
Sm2 C25 C24 C29B -114.7(9) . . . . ?
Sm2 C25 C24 C29A -113.5(12) . . . . ?
Sm2 C34 C33 C38 -123.5(9) . . . . ?
Sm2 C34 C33 C32 66.1(7) . . . . ?
Sm2 C31 C32 C37 111.3(9) . . . . ?
Sm2 C31 C32 C33 -71.2(7) . . . . ?
Sm2 C24 C23 C22 67.3(6) . . . . ?
Sm2 C24 C23 C28A -118.3(11) . . . . ?
Sm2 C24 C23 C28B -114.8(13) . . . . ?
Sm2 C32 C33 C38 122.0(9) . . . . ?
Sm2 C32 C33 C34 -67.7(6) . . . . ?
O2 C44 C43A C42A 46.7(14) . . . . ?
O2 C44 C43B C42B 27.4(14) . . . . ?
O2 C41 C42A C43A 37.6(13) . . . . ?
O2 C41 C42B C43B 38.8(14) . . . . ?
C40 C35 C34 Sm2 117.4(9) . . . . ?
C40 C35 C34 C33 -173.5(8) . . . . ?
C40 C35 C34 C39 2.1(15) . . . . ?
C40 C35 C31 Sm2 -117.4(9) . . . . ?
C40 C35 C31 C36 -2.5(15) . . . . ?
C40 C35 C31 C32 175.9(8) . . . . ?
C22 C21 C25 Sm2 -67.3(7) . . . . ?
C22 C21 C25 C24 0.5(11) . . . . ?
C22 C21 C25 C30A 176.6(11) . . . . ?
C22 C21 C25 C30B 175.3(10) . . . . ?
C35 C34 C33 Sm2 -70.1(7) . . . . ?
C35 C34 C33 C38 166.4(8) . . . . ?
C35 C34 C33 C32 -4.0(11) . . . . ?
C35 C31 C32 Sm2 69.4(7) . . . . ?
C35 C31 C32 C37 -179.3(9) . . . . ?
C35 C31 C32 C33 -1.9(11) . . . . ?
C44 O2 C41 C42A -8.1(11) . . . . ?
C44 O2 C41 C42B -23.5(13) . . . . ?
C44 C43A C42A C41 -50.5(14) . . . . ?
C3 C2 C45 Sm1 -66.8(5) . . . . ?
C3 C2 C45 C5 1.7(7) . . . . ?
C3 C2 C45 C6A 176.3(15) . . . . ?
C3 C2 C45 C6B 177.4(12) . . . . ?
C37 C32 C33 Sm2 -111.2(9) . . . . ?
C37 C32 C33 C38 10.8(15) . . . . ?
C37 C32 C33 C34 -178.9(8) . . . . ?
C21 C22 C23 Sm2 69.7(6) . . . . ?
C21 C22 C23 C24 1.2(11) . . . . ?
C21 C22 C23 C28A -171.8(14) . . . . ?
C21 C22 C23 C28B -177.0(10) . . . . ?
C21 C25 C24 Sm2 -67.8(7) . . . . ?
C21 C25 C24 C23 0.3(11) . . . . ?
C21 C25 C24 C29B 177.5(10) . . . . ?
C21 C25 C24 C29A 178.7(12) . . . . ?
C25 C24 C23 Sm2 -68.3(6) . . . . ?
C25 C24 C23 C22 -1.0(11) . . . . ?
C25 C24 C23 C28A 173.5(11) . . . . ?
C25 C24 C23 C28B 177.0(12) . . . . ?
C34 C35 C31 Sm2 66.1(7) . . . . ?
C34 C35 C31 C36 -178.9(8) . . . . ?
C34 C35 C31 C32 -0.6(11) . . . . ?
C2 C3 C4 Sm1 70.1(4) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C2 C3 C4 C9B -163.7(7) . . . . ?
C2 C3 C4 C9A -169.8(9) . . . . ?
C2 C45 C5 Sm1 -68.4(4) . . . . ?
C2 C45 C5 C4 -0.2(7) . . . . ?
C2 C45 C5 C10A 173.6(10) . . . . ?
C2 C45 C5 C10B 174.0(12) . . . . ?
C41 O2 C44 C43A -24.7(13) . . . . ?
C41 O2 C44 C43B -5.3(13) . . . . ?
C41 C42B C43B C44 -41.2(15) . . . . ?
C45 C5 C4 Sm1 -68.7(4) . . . . ?
C45 C5 C4 C3 -1.3(7) . . . . ?
C45 C5 C4 C9B 158.8(11) . . . . ?
C45 C5 C4 C9A 172.1(8) . . . . ?
C31 C35 C34 Sm2 -66.2(7) . . . . ?
C31 C35 C34 C33 2.8(11) . . . . ?
C31 C35 C34 C39 178.4(7) . . . . ?
C31 C32 C33 Sm2 71.3(7) . . . . ?
C31 C32 C33 C38 -166.7(8) . . . . ?
C31 C32 C33 C34 3.6(11) . . . . ?
C36 C31 C32 Sm2 -112.3(9) . . . . ?
C36 C31 C32 C37 -1.0(16) . . . . ?
C36 C31 C32 C33 176.5(9) . . . . ?
C23 C22 C21 Sm2 -69.3(6) . . . . ?
C23 C22 C21 C25 -1.0(11) . . . . ?
C23 C22 C21 C26A 170.6(14) . . . . ?
C23 C22 C21 C26B 175.4(10) . . . . ?
C4 C3 C2 Sm1 -69.6(5) . . . . ?
C4 C3 C2 C45 -2.4(7) . . . . ?
C4 C3 C2 C7B 170.2(10) . . . . ?
C4 C3 C2 C7A 175.6(14) . . . . ?
C39 C34 C33 Sm2 114.3(8) . . . . ?
C39 C34 C33 C38 -9.3(14) . . . . ?
C39 C34 C33 C32 -179.6(8) . . . . ?
C27A C22 C21 Sm2 124.6(13) . . . . ?
C27A C22 C21 C25 -167.1(12) . . . . ?
C27A C22 C21 C26A 5(2) . . . . ?
C27A C22 C23 Sm2 -121.8(10) . . . . ?
C27A C22 C23 C24 169.7(10) . . . . ?
C27A C22 C23 C28A -3.3(19) . . . . ?
C6A C45 C5 Sm1 117.5(16) . . . . ?
C6A C45 C5 C4 -174.3(16) . . . . ?
C6A C45 C5 C10A 0(2) . . . . ?
C10A C5 C4 Sm1 118.2(12) . . . . ?
C10A C5 C4 C3 -174.4(12) . . . . ?
C10A C5 C4 C9B -14.3(18) . . . . ?
C30A C25 C24 Sm2 115.4(9) . . . . ?
C30A C25 C24 C23 -176.5(10) . . . . ?
C30A C25 C24 C29B 0.7(14) . . . . ?
C26A C21 C25 Sm2 119.7(12) . . . . ?
C26A C21 C25 C24 -172.5(12) . . . . ?
C26A C21 C25 C30A 3.6(19) . . . . ?
C29B C24 C23 Sm2 115.3(13) . . . . ?
C29B C24 C23 C22 -177.4(11) . . . . ?
C29B C24 C23 C28A -3.0(19) . . . . ?
C11B C15B C14B Sm1 -64.1(10) . . . . ?
C11B C15B C14B C19B 172.5(14) . . . . ?
C11B C15B C14B C13B 1.5(18) . . . . ?
C11B C12B C13B Sm1 64.7(12) . . . . ?
C11B C12B C13B C18B -167.8(15) . . . . ?
C11B C12B C13B C14B -4.4(18) . . . . ?
C16B C11B C15B Sm1 118.9(16) . . . . ?
C16B C11B C15B C20B 2(3) . . . . ?
C16B C11B C15B C14B -173.5(15) . . . . ?
C16B C11B C12B Sm1 -120.0(18) . . . . ?
C16B C11B C12B C17B 13(3) . . . . ?
C16B C11B C12B C13B 173.2(17) . . . . ?
C7B C2 C45 Sm1 119.7(9) . . . . ?
C7B C2 C45 C5 -171.8(8) . . . . ?
C7B C2 C45 C6A 2.8(18) . . . . ?
C15B C11B C12B Sm1 72.2(12) . . . . ?
C15B C11B C12B C17B -154.9(14) . . . . ?
C15B C11B C12B C13B 5.4(19) . . . . ?
C18B C13B C14B Sm1 -129.2(14) . . . . ?
C18B C13B C14B C19B -5(3) . . . . ?
C18B C13B C14B C15B 164.9(14) . . . . ?
C20B C15B C14B Sm1 120.1(15) . . . . ?
C20B C15B C14B C19B -3(2) . . . . ?
C20B C15B C14B C13B -174.3(14) . . . . ?
C17B C12B C13B Sm1 -135.5(13) . . . . ?
C17B C12B C13B C18B -8(2) . . . . ?
C17B C12B C13B C14B 155.3(13) . . . . ?
C8B C3 C2 Sm1 117.3(10) . . . . ?
C8B C3 C2 C45 -175.5(10) . . . . ?
C8B C3 C2 C7B -2.9(15) . . . . ?
C8B C3 C4 Sm1 -119.6(14) . . . . ?
C8B C3 C4 C5 172.7(13) . . . . ?
C8B C3 C4 C9B 6.7(17) . . . . ?
C12B C11B C15B Sm1 -71.8(11) . . . . ?
C12B C11B C15B C20B 171.0(16) . . . . ?
C12B C11B C15B C14B -4.2(18) . . . . ?
C12B C13B C14B Sm1 67.6(12) . . . . ?
C12B C13B C14B C19B -168.4(16) . . . . ?
C12B C13B C14B C15B 1.7(18) . . . . ?
Sm4 O4 C82 C83B 171.8(13) . . . . ?
Sm4 O4 C82 C83A -158.8(9) . . . . ?
Sm4 O4 C85B C84B 179.2(14) . . . . ?
Sm4 O4 C85A C84A -177(2) . . . . ?
Sm4 C63B C62B C66B 68.8(2) . . . . ?
Sm4 C63B C62B C67B -111.2(2) . . . . ?
Sm4 C63B C64B C65B -69.3(2) . . . . ?
Sm4 C63B C64B C69B 110.7(2) . . . . ?
Sm4 C62B C66B C65B 67.9(2) . . . . ?
Sm4 C62B C66B C71B -112.1(2) . . . . ?
Sm4 C66B C65B C64B 67.7(2) . . . . ?
Sm4 C66B C65B C70B -112.3(2) . . . . ?
Sm4 C65B C64B C63B 68.6(2) . . . . ?
Sm4 C65B C64B C69B -111.4(2) . . . . ?
Sm4 C72B C73B C74B -70.3(3) . . . . ?
Sm4 C72B C73B C78B 109.7(3) . . . . ?
Sm4 C72B C76B C75B 70.0(3) . . . . ?
Sm4 C72B C76B C81B -110.0(3) . . . . ?
Sm4 C73B C74B C75B -67.2(3) . . . . ?
Sm4 C73B C74B C79B 112.8(3) . . . . ?
Sm4 C74B C75B C76B -65.1(3) . . . . ?
Sm4 C74B C75B C80B 114.9(3) . . . . ?
Sm4 C75B C76B C72B -66.8(3) . . . . ?
Sm4 C75B C76B C81B 113.2(3) . . . . ?
Sm4 C75A C76A C72A -69.4(2) . . . . ?
Sm4 C75A C76A C81A 110.6(2) . . . . ?
Sm4 C75A C74A C73A 71.1(2) . . . . ?
Sm4 C75A C74A C79A -108.9(2) . . . . ?
Sm4 C76A C72A C73A -67.4(2) . . . . ?
Sm4 C76A C72A C0AA 112.6(2) . . . . ?
Sm4 C72A C73A C74A -67.8(2) . . . . ?
Sm4 C72A C73A C78A 112.2(2) . . . . ?
Sm4 C73A C74A C75A -70.0(2) . . . . ?
Sm4 C73A C74A C79A 110.0(2) . . . . ?
Sm4 C63A C62A C66A 70.6(3) . . . . ?
Sm4 C63A C62A C67A -109.4(3) . . . . ?
Sm4 C63A C64A C65A -67.7(3) . . . . ?
Sm4 C63A C64A C69A 112.3(3) . . . . ?
Sm4 C62A C66A C65A 70.1(3) . . . . ?
Sm4 C62A C66A C71A -109.9(3) . . . . ?
Sm4 C66A C65A C64A 66.9(3) . . . . ?
Sm4 C66A C65A C70A -113.1(3) . . . . ?
Sm4 C65A C64A C63A 65.5(3) . . . . ?
Sm4 C65A C64A C69A -114.5(3) . . . . ?
Sm3 S3 C46 S4 -2.3(7) . . . . ?
Sm3 S3 C46 O3 176.4(9) . . . . ?
Sm3 S4 C46 S3 2.2(7) . . . . ?
Sm3 S4 C46 O3 -176.5(9) . . . . ?
Sm3 C48 C47 C52 -119.0(10) . . . . ?
Sm3 C48 C47 C51 65.9(7) . . . . ?
Sm3 C48 C49 C54 114.1(9) . . . . ?
Sm3 C48 C49 C50 -68.7(7) . . . . ?
Sm3 C57 C58 C59 -69.6(7) . . . . ?
Sm3 C57 C58 C58B 107.9(12) . . . . ?
Sm3 C57 C58 C58A 112.6(11) . . . . ?
Sm3 C57 C61 C60 68.1(7) . . . . ?
Sm3 C57 C61 C61B -113.1(10) . . . . ?
Sm3 C57 C61 C61A -104.7(14) . . . . ?
Sm3 C59 C58 C57 68.0(7) . . . . ?
Sm3 C59 C58 C58B -109.9(9) . . . . ?
Sm3 C59 C58 C58A -115.3(19) . . . . ?
Sm3 C59 C60 C61 -68.9(6) . . . . ?
Sm3 C59 C60 C60A 121.1(10) . . . . ?
Sm3 C59 C60 C60B 120.6(12) . . . . ?
Sm3 C51 C50 C49 67.9(6) . . . . ?
Sm3 C51 C50 C55 -123.8(7) . . . . ?
Sm3 C51 C47 C52 118.2(9) . . . . ?
Sm3 C51 C47 C48 -66.5(7) . . . . ?
Sm3 C50 C49 C48 69.5(7) . . . . ?
Sm3 C50 C49 C54 -113.2(9) . . . . ?
Sm3 C60 C61 C57 -67.1(7) . . . . ?
Sm3 C60 C61 C61B 114.4(13) . . . . ?
Sm3 C60 C61 C61A 107.2(11) . . . . ?
O4 C82 C83B C84B 27(3) . . . . ?
O4 C82 C83A C84A -38.3(15) . . . . ?
O4 C85A C84A C83A -14(3) . . . . ?
C82 O4 C85B C84B 7.6(19) . . . . ?
C82 O4 C85A C84A -9(3) . . . . ?
C82 C83A C84A C85A 32(2) . . . . ?
C59 C60 C61 Sm3 69.2(6) . . . . ?
C59 C60 C61 C57 2.1(11) . . . . ?
C59 C60 C61 C61B -176.4(12) . . . . ?
C59 C60 C61 C61A 176.4(11) . . . . ?
C56 C51 C50 Sm3 115.7(7) . . . . ?
C56 C51 C50 C49 -176.4(8) . . . . ?
C56 C51 C50 C55 -8.1(12) . . . . ?
C56 C51 C47 Sm3 -117.5(8) . . . . ?
C56 C51 C47 C52 0.7(15) . . . . ?
C56 C51 C47 C48 176.1(8) . . . . ?
C51 C50 C49 Sm3 -67.9(6) . . . . ?
C51 C50 C49 C48 1.6(11) . . . . ?
C51 C50 C49 C54 178.9(8) . . . . ?
C50 C51 C47 Sm3 69.3(6) . . . . ?
C50 C51 C47 C52 -172.6(8) . . . . ?
C50 C51 C47 C48 2.8(11) . . . . ?
C58 C57 C61 Sm3 -69.7(7) . . . . ?
C58 C57 C61 C60 -1.6(11) . . . . ?
C58 C57 C61 C61B 177.2(10) . . . . ?
C58 C57 C61 C61A -174.5(14) . . . . ?
C58 C59 C60 Sm3 67.0(7) . . . . ?
C58 C59 C60 C61 -1.8(10) . . . . ?
C58 C59 C60 C60A -171.9(10) . . . . ?
C58 C59 C60 C60B -172.3(11) . . . . ?
C60 C59 C58 Sm3 -67.2(6) . . . . ?
C60 C59 C58 C57 0.9(10) . . . . ?
C60 C59 C58 C58B -177.0(9) . . . . ?
C60 C59 C58 C58A 177.6(17) . . . . ?
C47 C48 C49 Sm3 68.8(6) . . . . ?
C47 C48 C49 C54 -177.1(8) . . . . ?
C47 C48 C49 C50 0.0(11) . . . . ?
C47 C51 C50 Sm3 -70.7(7) . . . . ?
C47 C51 C50 C49 -2.8(10) . . . . ?
C47 C51 C50 C55 165.5(8) . . . . ?
C61 C57 C58 Sm3 70.0(7) . . . . ?
C61 C57 C58 C59 0.4(11) . . . . ?
C61 C57 C58 C58B 177.9(11) . . . . ?
C61 C57 C58 C58A -177.4(11) . . . . ?
C49 C48 C47 Sm3 -67.7(7) . . . . ?
C49 C48 C47 C52 173.3(9) . . . . ?
C49 C48 C47 C51 -1.7(11) . . . . ?
C53 C48 C47 Sm3 115.2(8) . . . . ?
C53 C48 C47 C52 -3.8(15) . . . . ?
C53 C48 C47 C51 -178.9(8) . . . . ?
C53 C48 C49 Sm3 -114.2(9) . . . . ?
C53 C48 C49 C54 0.0(15) . . . . ?
C53 C48 C49 C50 177.1(8) . . . . ?
C55 C50 C49 Sm3 123.6(8) . . . . ?
C55 C50 C49 C48 -166.9(7) . . . . ?
C55 C50 C49 C54 10.4(14) . . . . ?
C59A C59 C58 Sm3 116.1(10) . . . . ?
C59A C59 C58 C57 -175.9(10) . . . . ?
C59A C59 C58 C58B 6.2(15) . . . . ?
C59A C59 C60 Sm3 -117.6(15) . . . . ?
C59A C59 C60 C61 173.5(15) . . . . ?
C59A C59 C60 C60A 3(2) . . . . ?
C60A C60 C61 Sm3 -123.6(14) . . . . ?
C60A C60 C61 C57 169.3(13) . . . . ?
C60A C60 C61 C61B -9(2) . . . . ?
C63B C62B C66B Sm4 -67.9(2) . . . . ?
C63B C62B C66B C65B 0.0 . . . . ?
C63B C62B C66B C71B 180.0 . . . . ?
C62B C63B C64B Sm4 69.3(2) . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C62B C63B C64B C69B 180.0 . . . . ?
C62B C66B C65B Sm4 -67.7(2) . . . . ?
C62B C66B C65B C64B 0.0 . . . . ?
C62B C66B C65B C70B 180.0 . . . . ?
C66B C65B C64B Sm4 -68.6(2) . . . . ?
C66B C65B C64B C63B 0.0 . . . . ?
C66B C65B C64B C69B 180.0 . . . . ?
C64B C63B C62B Sm4 -68.8(2) . . . . ?
C64B C63B C62B C66B 0.0 . . . . ?
C64B C63B C62B C67B 180.0 . . . . ?
C68B C63B C62B Sm4 111.2(2) . . . . ?
C68B C63B C62B C66B 180.0 . . . . ?
C68B C63B C62B C67B 0.0 . . . . ?
C68B C63B C64B Sm4 -110.7(2) . . . . ?
C68B C63B C64B C65B 180.0 . . . . ?
C68B C63B C64B C69B 0.0 . . . . ?
C67B C62B C66B Sm4 112.1(2) . . . . ?
C67B C62B C66B C65B 180.0 . . . . ?
C67B C62B C66B C71B 0.0 . . . . ?
C71B C66B C65B Sm4 112.3(2) . . . . ?
C71B C66B C65B C64B 180.0 . . . . ?
C71B C66B C65B C70B 0.0 . . . . ?
C70B C65B C64B Sm4 111.4(2) . . . . ?
C70B C65B C64B C63B 180.0 . . . . ?
C70B C65B C64B C69B 0.0 . . . . ?
C85B O4 C82 C83B -18.7(16) . . . . ?
C85B C84B C83B C82 -24(4) . . . . ?
C83B C84B C85B O4 12(3) . . . . ?
C72B C73B C74B Sm4 67.2(3) . . . . ?
C72B C73B C74B C75B 0.0 . . . . ?
C72B C73B C74B C79B 180.0 . . . . ?
C73B C72B C76B Sm4 -70.0(3) . . . . ?
C73B C72B C76B C75B 0.0 . . . . ?
C73B C72B C76B C81B 180.0 . . . . ?
C73B C74B C75B Sm4 65.1(3) . . . . ?
C73B C74B C75B C76B 0.0 . . . . ?
C73B C74B C75B C80B 180.0 . . . . ?
C74B C75B C76B Sm4 66.8(3) . . . . ?
C74B C75B C76B C72B 0.0 . . . . ?
C74B C75B C76B C81B 180.0 . . . . ?
C76B C72B C73B Sm4 70.3(3) . . . . ?
C76B C72B C73B C74B 0.0 . . . . ?
C76B C72B C73B C78B 180.0 . . . . ?
C77B C72B C73B Sm4 -109.7(3) . . . . ?
C77B C72B C73B C74B 180.0 . . . . ?
C77B C72B C73B C78B 0.0 . . . . ?
C77B C72B C76B Sm4 110.0(3) . . . . ?
C77B C72B C76B C75B 180.0 . . . . ?
C77B C72B C76B C81B 0.0 . . . . ?
C78B C73B C74B Sm4 -112.8(3) . . . . ?
C78B C73B C74B C75B 180.0 . . . . ?
C78B C73B C74B C79B 0.0 . . . . ?
C79B C74B C75B Sm4 -114.9(3) . . . . ?
C79B C74B C75B C76B 180.0 . . . . ?
C79B C74B C75B C80B 0.0 . . . . ?
C80B C75B C76B Sm4 -113.2(3) . . . . ?
C80B C75B C76B C72B 180.0 . . . . ?
C80B C75B C76B C81B 0.0 . . . . ?
C57B C57 C58 Sm3 -116.6(9) . . . . ?
C57B C57 C58 C59 173.7(9) . . . . ?
C57B C57 C58 C58B -8.8(17) . . . . ?
C57B C57 C61 Sm3 119.0(14) . . . . ?
C57B C57 C61 C60 -172.9(12) . . . . ?
C57B C57 C61 C61B 5.9(19) . . . . ?
C10B C5 C4 Sm1 115.9(10) . . . . ?
C10B C5 C4 C3 -176.8(10) . . . . ?
C10B C5 C4 C9A -3.3(13) . . . . ?
C85A O4 C82 C83A 34.3(15) . . . . ?
C57A C57 C58 Sm3 -115.2(15) . . . . ?
C57A C57 C58 C59 175.2(14) . . . . ?
C57A C57 C58 C58A -3(2) . . . . ?
C57A C57 C61 Sm3 114.2(11) . . . . ?
C57A C57 C61 C60 -177.7(11) . . . . ?
C57A C57 C61 C61A 9(2) . . . . ?
C27B C22 C21 Sm2 118.7(9) . . . . ?
C27B C22 C21 C25 -173.0(10) . . . . ?
C27B C22 C21 C26B 3.4(15) . . . . ?
C27B C22 C23 Sm2 -121.0(13) . . . . ?
C27B C22 C23 C24 170.5(13) . . . . ?
C27B C22 C23 C28B -7.7(18) . . . . ?
C75A C76A C72A Sm4 67.4(2) . . . . ?
C75A C76A C72A C73A 0.0 . . . . ?
C75A C76A C72A C0AA 180.0 . . . . ?
C76A C75A C74A Sm4 -71.1(2) . . . . ?
C76A C75A C74A C73A 0.0 . . . . ?
C76A C75A C74A C79A 180.0 . . . . ?
C76A C72A C73A Sm4 67.8(2) . . . . ?
C76A C72A C73A C74A 0.0 . . . . ?
C76A C72A C73A C78A 180.0 . . . . ?
C72A C73A C74A Sm4 70.0(2) . . . . ?
C72A C73A C74A C75A 0.0 . . . . ?
C72A C73A C74A C79A 180.0 . . . . ?
C74A C75A C76A Sm4 69.4(2) . . . . ?
C74A C75A C76A C72A 0.0 . . . . ?
C74A C75A C76A C81A 180.0 . . . . ?
C80A C75A C76A Sm4 -110.6(2) . . . . ?
C80A C75A C76A C72A 180.0 . . . . ?
C80A C75A C76A C81A 0.0 . . . . ?
C80A C75A C74A Sm4 108.9(2) . . . . ?
C80A C75A C74A C73A 180.0 . . . . ?
C80A C75A C74A C79A 0.0 . . . . ?
C81A C76A C72A Sm4 -112.6(2) . . . . ?
C81A C76A C72A C73A 180.0 . . . . ?
C81A C76A C72A C0AA 0.0 . . . . ?
C0AA C72A C73A Sm4 -112.2(2) . . . . ?
C0AA C72A C73A C74A 180.0 . . . . ?
C0AA C72A C73A C78A 0.0 . . . . ?
C78A C73A C74A Sm4 -110.0(2) . . . . ?
C78A C73A C74A C75A 180.0 . . . . ?
C78A C73A C74A C79A 0.0 . . . . ?
C12A C13A C14A Sm1 67.1(2) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C19A 180.0 . . . . ?
C13A C12A C11A Sm1 -70.2(2) . . . . ?
C13A C12A C11A C15A 0.0 . . . . ?
C13A C12A C11A C16A 180.0 . . . . ?
C13A C14A C15A Sm1 69.1(2) . . . . ?
C13A C14A C15A C11A 0.0 . . . . ?
C13A C14A C15A C20A 180.0 . . . . ?
C14A C15A C11A Sm1 71.1(2) . . . . ?
C14A C15A C11A C12A 0.0 . . . . ?
C14A C15A C11A C16A 180.0 . . . . ?
C11A C12A C13A Sm1 67.8(2) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C18A 180.0 . . . . ?
C17A C12A C13A Sm1 -112.2(2) . . . . ?
C17A C12A C13A C14A 180.0 . . . . ?
C17A C12A C13A C18A 0.0 . . . . ?
C17A C12A C11A Sm1 109.8(2) . . . . ?
C17A C12A C11A C15A 180.0 . . . . ?
C17A C12A C11A C16A 0.0 . . . . ?
C18A C13A C14A Sm1 -112.9(2) . . . . ?
C18A C13A C14A C15A 180.0 . . . . ?
C18A C13A C14A C19A 0.0 . . . . ?
C19A C14A C15A Sm1 -110.9(2) . . . . ?
C19A C14A C15A C11A 180.0 . . . . ?
C19A C14A C15A C20A 0.0 . . . . ?
C20A C15A C11A Sm1 -108.9(2) . . . . ?
C20A C15A C11A C12A 180.0 . . . . ?
C20A C15A C11A C16A 0.0 . . . . ?
C59B C59 C58 Sm3 120.0(11) . . . . ?
C59B C59 C58 C57 -172.0(10) . . . . ?
C59B C59 C58 C58A 5(2) . . . . ?
C59B C59 C60 Sm3 -118.9(8) . . . . ?
C59B C59 C60 C61 172.2(9) . . . . ?
C59B C59 C60 C60B 1.7(16) . . . . ?
C6B C45 C5 Sm1 115.3(10) . . . . ?
C6B C45 C5 C4 -176.5(11) . . . . ?
C6B C45 C5 C10B -2.3(17) . . . . ?
C7A C2 C45 Sm1 115.6(17) . . . . ?
C7A C2 C45 C5 -175.9(17) . . . . ?
C7A C2 C45 C6B 0(2) . . . . ?
C63A C62A C66A Sm4 -70.1(3) . . . . ?
C63A C62A C66A C65A 0.0 . . . . ?
C63A C62A C66A C71A 180.0 . . . . ?
C62A C63A C64A Sm4 67.7(3) . . . . ?
C62A C63A C64A C65A 0.0 . . . . ?
C62A C63A C64A C69A 180.0 . . . . ?
C62A C66A C65A Sm4 -66.9(3) . . . . ?
C62A C66A C65A C64A 0.0 . . . . ?
C62A C66A C65A C70A 180.0 . . . . ?
C66A C65A C64A Sm4 -65.5(3) . . . . ?
C66A C65A C64A C63A 0.0 . . . . ?
C66A C65A C64A C69A 180.0 . . . . ?
C64A C63A C62A Sm4 -70.6(3) . . . . ?
C64A C63A C62A C66A 0.0 . . . . ?
C64A C63A C62A C67A 180.0 . . . . ?
C68A C63A C62A Sm4 109.4(3) . . . . ?
C68A C63A C62A C66A 180.0 . . . . ?
C68A C63A C62A C67A 0.0 . . . . ?
C68A C63A C64A Sm4 -112.3(3) . . . . ?
C68A C63A C64A C65A 180.0 . . . . ?
C68A C63A C64A C69A 0.0 . . . . ?
C67A C62A C66A Sm4 109.9(3) . . . . ?
C67A C62A C66A C65A 180.0 . . . . ?
C67A C62A C66A C71A 0.0 . . . . ?
C71A C66A C65A Sm4 113.1(3) . . . . ?
C71A C66A C65A C64A 180.0 . . . . ?
C71A C66A C65A C70A 0.0 . . . . ?
C70A C65A C64A Sm4 114.5(3) . . . . ?
C70A C65A C64A C63A 180.0 . . . . ?
C70A C65A C64A C69A 0.0 . . . . ?
C8A C3 C2 Sm1 118.2(11) . . . . ?
C8A C3 C2 C45 -174.5(10) . . . . ?
C8A C3 C2 C7A 3.5(18) . . . . ?
C8A C3 C4 Sm1 -116.7(9) . . . . ?
C8A C3 C4 C5 175.5(9) . . . . ?
C8A C3 C4 C9A 3.4(15) . . . . ?
C29A C24 C23 Sm2 113.0(9) . . . . ?
C29A C24 C23 C22 -179.7(9) . . . . ?
C29A C24 C23 C28B -1.8(18) . . . . ?
C30B C25 C24 Sm2 118.9(14) . . . . ?
C30B C25 C24 C23 -172.9(13) . . . . ?
C30B C25 C24 C29A 5(2) . . . . ?
C26B C21 C25 Sm2 117.4(16) . . . . ?
C26B C21 C25 C24 -174.9(14) . . . . ?
C26B C21 C25 C30B 0(2) . . . . ?
C60B C60 C61 Sm3 -118.5(9) . . . . ?
C60B C60 C61 C57 174.4(9) . . . . ?
C60B C60 C61 C61A -11.3(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_4
_database_code_depnum_ccdc_archive 'CCDC 1441609'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H68 O4 S Sm2'
_chemical_formula_sum            'C44 H68 O4 S Sm2'
_chemical_formula_weight         993.74
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      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                   17.824(4)
_cell_length_b                   16.299(3)
_cell_length_c                   16.056(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.56(3)
_cell_angle_gamma                90
_cell_volume                     4421.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7571
_cell_measurement_temperature    195
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.74
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_T_max  0.8115
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed & XShape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_unetI/netI     0.1738
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18573
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.736
_diffrn_ambient_temperature      195.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       ?
_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                4297
_reflns_number_total             8591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      0.731
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0914
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: C35B(0.5) C34B(0.5) C33B(0.5) C32B(0.5) C31B(0.5) C40B(0.5)
 H40A(0.5) H40B(0.5) H40C(0.5) C39B(0.5) H39A(0.5) H39B(0.5) H39C(0.5)
 C38B(0.5) H38A(0.5) H38B(0.5) H38C(0.5) C37B(0.5) H37A(0.5) H37B(0.5)
 H37C(0.5) H41A(0.5) H41B(0.5) H41C(0.5) H41D(0.5) C42B(0.5) H42A(0.5)
 H42B(0.5) C43B(0.5) H43A(0.5) H43B(0.5) C44B(0.5) H44A(0.5) H44B(0.5)
 C14B(0.5) C13B(0.5) C12B(0.5) C11B(0.5) C15B(0.5) C19B(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C18B(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C17B(0.5)
 H17A(0.5) H17B(0.5) H17C(0.5) C16B(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
 C20B(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C42A(0.5) H42C(0.5) H42D(0.5)
 C44A(0.5) H44C(0.5) H44D(0.5) C43A(0.5) H43C(0.5) H43D(0.5) C35A(0.5)
 C34A(0.5) C33A(0.5) C32A(0.5) C31A(0.5) C40A(0.5) H40D(0.5) H40E(0.5)
 H40F(0.5) C39A(0.5) H39D(0.5) H39E(0.5) H39F(0.5) C38A(0.5) H38D(0.5)
 H38E(0.5) H38F(0.5) C37A(0.5) H37D(0.5) H37E(0.5) H37F(0.5) C15A(0.5)
 C14A(0.5) C13A(0.5) C12A(0.5) C11A(0.5) C20A(0.5) H20D(0.5) H20E(0.5)
 H20F(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C18A(0.5) H18D(0.5)
 H18E(0.5) H18F(0.5) C17A(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C16A(0.5)
 H16D(0.5) H16E(0.5) H16F(0.5) H0AD(0.5) H0AE(0.5) H0AF(0.5) H0AA(0.5)
 H0AB(0.5) H0AC(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C41(H41C,H41D), C42B(H42A,H42B), C43B(H43A,H43B), C44B(H44A,
 H44B), C42A(H42C,H42D), C44A(H44C,H44D), C43A(H43C,H43D)
3.b Cp* refined as free rotating group:
 C14B(C13B,C12B,C11B,C15B,C19B,C18B,C17B,C16B,C20B), C15A(C14A,C13A,C12A,C11A,
 C20A,C19A,C18A,C17A,C16A)
3.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C40B(H40A,H40B,H40C), C39B(H39A,H39B,H39C), C38B(H38A,
 H38B,H38C), C37B(H37A,H37B,H37C), C7(H7A,H7B,H7C), C28(H28A,H28B,H28C), C8(H8A,
 H8B,H8C), C6(H6A,H6B,H6C), C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C27(H27A,H27B,
 H27C), C30(H30A,H30B,H30C), C10(H10A,H10B,H10C), C19B(H19A,H19B,H19C),
 C18B(H18A,H18B,H18C), C17B(H17A,H17B,H17C), C16B(H16A,H16B,H16C), C20B(H20A,
 H20B,H20C), C40A(H40D,H40E,H40F), C39A(H39D,H39E,H39F), C38A(H38D,H38E,H38F),
 C37A(H37D,H37E,H37F), C20A(H20D,H20E,H20F), C19A(H19D,H19E,H19F), C18A(H18D,
 H18E,H18F), C17A(H17D,H17E,H17F), C16A(H16D,H16E,H16F), C0AA(H0AD,H0AE,H0AF),
 C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_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
Sm2 Sm 0.30158(3) 0.61199(2) 0.74693(2) 0.03288(12) Uani 1 1 d . . . . .
Sm1 Sm 0.17821(3) 0.24385(2) 0.74166(3) 0.03763(12) Uani 1 1 d . . . . .
S1 S 0.19273(14) 0.42539(12) 0.74063(15) 0.0425(5) Uani 1 1 d . . . . .
O1 O 0.2224(4) 0.3666(3) 0.8192(3) 0.0487(16) Uani 1 1 d . . . . .
O3 O 0.2645(3) 0.4779(3) 0.7420(3) 0.0416(15) Uani 1 1 d . . . . .
O2 O 0.1808(3) 0.3647(3) 0.6638(3) 0.0455(16) Uani 1 1 d . . . . .
O4 O 0.4341(4) 0.5658(4) 0.7516(5) 0.0585(18) Uani 1 1 d . . . . .
C23 C 0.3487(5) 0.7229(6) 0.8806(5) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.0530(6) 0.1513(6) 0.7390(7) 0.051(2) Uani 1 1 d . . . . .
C26 C 0.1827(6) 0.5887(7) 0.8960(6) 0.065(3) Uani 1 1 d . . . . .
H26A H 0.1382 0.6122 0.8492 0.098 Uiso 1 1 calc GR . . . .
H26B H 0.1758 0.5999 0.9531 0.098 Uiso 1 1 calc GR . . . .
H26C H 0.1845 0.5293 0.8876 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.3895(5) 0.6512(6) 0.9140(5) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.2584(5) 0.6266(6) 0.8932(5) 0.046(2) Uani 1 1 d . . . . .
C35B C 0.1666(17) 0.6651(15) 0.6130(14) 0.046(7) Uiso 0.5 1 d . . P A 2
C34B C 0.2224(12) 0.7294(11) 0.6339(10) 0.030(4) Uiso 0.5 1 d . . P A 2
C33B C 0.2871(14) 0.7154(12) 0.6075(11) 0.030(4) Uiso 0.5 1 d . . P A 2
C32B C 0.2751(16) 0.6315(14) 0.5782(13) 0.039(7) Uiso 0.5 1 d . . P A 2
C31B C 0.2016(13) 0.6094(15) 0.5794(12) 0.036(6) Uiso 0.5 1 d . . P A 2
C40B C 0.0924(17) 0.6588(19) 0.6312(19) 0.076(8) Uiso 0.5 1 d . . P A 2
H40A H 0.0873 0.7050 0.6680 0.113 Uiso 0.5 1 calc GR . P A 2
H40B H 0.0912 0.6072 0.6621 0.113 Uiso 0.5 1 calc GR . P A 2
H40C H 0.0485 0.6598 0.5759 0.113 Uiso 0.5 1 calc GR . P A 2
C39B C 0.1982(17) 0.8164(16) 0.6564(16) 0.084(8) Uiso 0.5 1 d . . P A 2
H39A H 0.1526 0.8118 0.6777 0.126 Uiso 0.5 1 calc GR . P A 2
H39B H 0.1842 0.8508 0.6036 0.126 Uiso 0.5 1 calc GR . P A 2
H39C H 0.2427 0.8413 0.7020 0.126 Uiso 0.5 1 calc GR . P A 2
C38B C 0.3535(14) 0.7794(15) 0.6142(14) 0.074(7) Uiso 0.5 1 d . . P A 2
H38A H 0.3969 0.7709 0.6690 0.111 Uiso 0.5 1 calc GR . P A 2
H38B H 0.3321 0.8349 0.6135 0.111 Uiso 0.5 1 calc GR . P A 2
H38C H 0.3733 0.7727 0.5642 0.111 Uiso 0.5 1 calc GR . P A 2
C37B C 0.3283(14) 0.5934(15) 0.5326(14) 0.062(6) Uiso 0.5 1 d . . P A 2
H37A H 0.3619 0.6359 0.5196 0.093 Uiso 0.5 1 calc GR . P A 2
H37B H 0.2960 0.5678 0.4776 0.093 Uiso 0.5 1 calc GR . P A 2
H37C H 0.3617 0.5516 0.5707 0.093 Uiso 0.5 1 calc GR . P A 2
C3 C 0.0507(6) 0.2793(5) 0.7925(6) 0.049(2) Uani 1 1 d . . . . .
C25 C 0.3345(6) 0.5918(6) 0.9216(5) 0.056(3) Uani 1 1 d . . . . .
C2 C 0.0240(5) 0.2844(5) 0.7007(6) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.0697(6) 0.1977(6) 0.8149(6) 0.049(2) Uani 1 1 d . . . . .
C7 C -0.0077(6) 0.3585(5) 0.6437(6) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.0157 0.4084 0.6754 0.081 Uiso 1 1 calc GR . . . .
H7B H -0.0654 0.3607 0.6294 0.081 Uiso 1 1 calc GR . . . .
H7C H 0.0059 0.3544 0.5893 0.081 Uiso 1 1 calc GR . . . .
C28 C 0.3885(7) 0.8031(6) 0.8668(6) 0.068(3) Uani 1 1 d . . . . .
H28A H 0.4319 0.8165 0.9204 0.102 Uiso 1 1 calc GR . . . .
H28B H 0.3496 0.8476 0.8535 0.102 Uiso 1 1 calc GR . . . .
H28C H 0.4096 0.7964 0.8178 0.102 Uiso 1 1 calc GR . . . .
C8 C 0.0574(6) 0.3493(6) 0.8556(6) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.0980 0.3366 0.9115 0.082 Uiso 1 1 calc GR . . . .
H8B H 0.0064 0.3575 0.8655 0.082 Uiso 1 1 calc GR . . . .
H8C H 0.0720 0.3995 0.8309 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.2676(6) 0.7089(6) 0.8686(5) 0.051(3) Uani 1 1 d . . . . .
C41 C 0.5027(6) 0.6020(7) 0.7427(7) 0.067(3) Uani 1 1 d . . . . .
H41A H 0.5331 0.6308 0.7972 0.080 Uiso 0.5 1 calc R . P B 1
H41B H 0.4893 0.6414 0.6932 0.080 Uiso 0.5 1 calc R . P B 1
H41C H 0.5151 0.6538 0.7765 0.080 Uiso 0.5 1 calc R . P C 2
H41D H 0.4957 0.6140 0.6802 0.080 Uiso 0.5 1 calc R . P C 2
C6 C -0.0055(6) 0.1806(6) 0.5714(6) 0.066(3) Uani 1 1 d . . . . .
H6A H 0.0292 0.2050 0.5414 0.099 Uiso 1 1 calc GR . . . .
H6B H -0.0595 0.2013 0.5450 0.099 Uiso 1 1 calc GR . . . .
H6C H -0.0053 0.1208 0.5654 0.099 Uiso 1 1 calc GR . . . .
C1 C 0.0244(6) 0.2036(6) 0.6685(6) 0.052(3) Uani 1 1 d . . . . .
C29 C 0.4790(5) 0.6451(8) 0.9479(6) 0.077(4) Uani 1 1 d . . . . .
H29A H 0.4952 0.5893 0.9385 0.115 Uiso 1 1 calc GR . . . .
H29B H 0.4980 0.6579 1.0108 0.115 Uiso 1 1 calc GR . . . .
H29C H 0.5018 0.6842 0.9162 0.115 Uiso 1 1 calc GR . . . .
C9 C 0.1008(7) 0.1653(7) 0.9091(6) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.1585 0.1603 0.9269 0.113 Uiso 1 1 calc GR . . . .
H9B H 0.0775 0.1113 0.9120 0.113 Uiso 1 1 calc GR . . . .
H9C H 0.0862 0.2033 0.9485 0.113 Uiso 1 1 calc GR . . . .
C27 C 0.2036(6) 0.7721(6) 0.8510(7) 0.080(4) Uani 1 1 d . . . . .
H27A H 0.2161 0.8177 0.8179 0.120 Uiso 1 1 calc GR . . . .
H27B H 0.1997 0.7925 0.9069 0.120 Uiso 1 1 calc GR . . . .
H27C H 0.1530 0.7474 0.8167 0.120 Uiso 1 1 calc GR . . . .
C30 C 0.3513(7) 0.5045(6) 0.9602(6) 0.075(4) Uani 1 1 d . . . . .
H30A H 0.3145 0.4657 0.9213 0.113 Uiso 1 1 calc GR . . . .
H30B H 0.3444 0.5033 1.0184 0.113 Uiso 1 1 calc GR . . . .
H30C H 0.4058 0.4890 0.9655 0.113 Uiso 1 1 calc GR . . . .
C10 C 0.0461(7) 0.0563(6) 0.7340(9) 0.084(4) Uani 1 1 d . . . . .
H10A H 0.0712 0.0355 0.6920 0.127 Uiso 1 1 calc GR . . . .
H10B H -0.0099 0.0405 0.7146 0.127 Uiso 1 1 calc GR . . . .
H10C H 0.0725 0.0328 0.7921 0.127 Uiso 1 1 calc GR . . . .
C42B C 0.5493(17) 0.5286(17) 0.7245(18) 0.087(8) Uiso 0.5 1 d . . P D 1
H42A H 0.5312 0.5145 0.6613 0.105 Uiso 0.5 1 calc R . P D 1
H42B H 0.6067 0.5408 0.7432 0.105 Uiso 0.5 1 calc R . P D 1
C43B C 0.5130(14) 0.4593(14) 0.7308(15) 0.066(6) Uiso 0.5 1 d . . P D 2
H43A H 0.5054 0.4565 0.6670 0.079 Uiso 0.5 1 calc R . P D 2
H43B H 0.5366 0.4073 0.7592 0.079 Uiso 0.5 1 calc R . P D 2
C44B C 0.4413(11) 0.4785(11) 0.7480(12) 0.041(4) Uiso 0.5 1 d . . P D 2
H44A H 0.4419 0.4540 0.8046 0.050 Uiso 0.5 1 calc R . P D 2
H44B H 0.3956 0.4558 0.7010 0.050 Uiso 0.5 1 calc R . P D 2
C14B C 0.2791(6) 0.1800(6) 0.6579(5) 0.038(4) Uiso 0.5 1 d . . P E 2
C13B C 0.3275(6) 0.2193(6) 0.7353(6) 0.050(5) Uiso 0.5 1 d G . P E 2
C12B C 0.3239(6) 0.1726(6) 0.8086(5) 0.053(5) Uiso 0.5 1 d G . P E 2
C11B C 0.2733(6) 0.1045(6) 0.7765(5) 0.057(8) Uiso 0.5 1 d G . P E 2
C15B C 0.2456(6) 0.1091(6) 0.6833(5) 0.027(5) Uiso 0.5 1 d G . P E 2
C19B C 0.2656(9) 0.2087(9) 0.5648(5) 0.089(8) Uiso 0.5 1 d G . P E 2
H19A H 0.2276 0.2541 0.5514 0.134 Uiso 0.5 1 calc GR . P E 2
H19B H 0.2446 0.1633 0.5241 0.134 Uiso 0.5 1 calc GR . P E 2
H19C H 0.3158 0.2274 0.5587 0.134 Uiso 0.5 1 calc GR . P E 2
C18B C 0.3745(9) 0.2970(7) 0.7390(9) 0.123(11) Uiso 0.5 1 d G . P E 2
H18A H 0.3616 0.3205 0.6799 0.185 Uiso 0.5 1 calc GR . P E 2
H18B H 0.4312 0.2845 0.7614 0.185 Uiso 0.5 1 calc GR . P E 2
H18C H 0.3612 0.3366 0.7781 0.185 Uiso 0.5 1 calc GR . P E 2
C17B C 0.3665(9) 0.1920(9) 0.9039(5) 0.087(8) Uiso 0.5 1 d G . P E 2
H17A H 0.4165 0.1616 0.9236 0.131 Uiso 0.5 1 calc GR . P E 2
H17B H 0.3332 0.1759 0.9395 0.131 Uiso 0.5 1 calc GR . P E 2
H17C H 0.3773 0.2510 0.9106 0.131 Uiso 0.5 1 calc GR . P E 2
C16B C 0.2526(9) 0.0387(8) 0.8317(7) 0.070(6) Uiso 0.5 1 d G . P E 2
H16A H 0.2879 -0.0085 0.8365 0.104 Uiso 0.5 1 calc GR . P E 2
H16B H 0.1976 0.0214 0.8039 0.104 Uiso 0.5 1 calc GR . P E 2
H16C H 0.2589 0.0605 0.8904 0.104 Uiso 0.5 1 calc GR . P E 2
C20B C 0.1903(9) 0.0491(8) 0.6221(7) 0.089(8) Uiso 0.5 1 d G . P E 2
H20A H 0.1514 0.0792 0.5750 0.133 Uiso 0.5 1 calc GR . P E 2
H20B H 0.1628 0.0167 0.6549 0.133 Uiso 0.5 1 calc GR . P E 2
H20C H 0.2207 0.0124 0.5966 0.133 Uiso 0.5 1 calc GR . P E 2
C42A C 0.5665(15) 0.5410(16) 0.7779(17) 0.079(7) Uiso 0.5 1 d . . P D 2
H42C H 0.5843 0.5381 0.8429 0.094 Uiso 0.5 1 calc R . P D 2
H42D H 0.6124 0.5503 0.7570 0.094 Uiso 0.5 1 calc R . P D 2
C44A C 0.4615(16) 0.4840(16) 0.7989(16) 0.086(8) Uiso 0.5 1 d . . P D 1
H44C H 0.4735 0.4909 0.8631 0.103 Uiso 0.5 1 calc R . P D 1
H44D H 0.4195 0.4420 0.7782 0.103 Uiso 0.5 1 calc R . P D 1
C43A C 0.5317(14) 0.4589(14) 0.7792(15) 0.063(6) Uiso 0.5 1 d . . P D 1
H43C H 0.5222 0.4070 0.7455 0.076 Uiso 0.5 1 calc R . P D 1
H43D H 0.5765 0.4509 0.8339 0.076 Uiso 0.5 1 calc R . P D 1
C35A C 0.1926(14) 0.6719(14) 0.6107(13) 0.036(6) Uiso 0.5 1 d . . P A 1
C34A C 0.2552(14) 0.7345(12) 0.6256(12) 0.036(5) Uiso 0.5 1 d . . P A 1
C33A C 0.3180(13) 0.6974(12) 0.6097(11) 0.037(5) Uiso 0.5 1 d . . P A 1
C32A C 0.2982(15) 0.6194(16) 0.5753(15) 0.046(7) Uiso 0.5 1 d . . P A 1
C31A C 0.2241(14) 0.6004(13) 0.5729(11) 0.031(6) Uiso 0.5 1 d . . P A 1
C40A C 0.1114(18) 0.6822(17) 0.6172(17) 0.067(7) Uiso 0.5 1 d . . P A 1
H40D H 0.1118 0.7261 0.6590 0.101 Uiso 0.5 1 calc GR . P A 1
H40E H 0.0945 0.6308 0.6376 0.101 Uiso 0.5 1 calc GR . P A 1
H40F H 0.0745 0.6963 0.5594 0.101 Uiso 0.5 1 calc GR . P A 1
C39A C 0.2450(12) 0.8243(12) 0.6459(12) 0.047(5) Uiso 0.5 1 d . . P A 1
H39D H 0.2285 0.8558 0.5910 0.071 Uiso 0.5 1 calc GR . P A 1
H39E H 0.2953 0.8459 0.6846 0.071 Uiso 0.5 1 calc GR . P A 1
H39F H 0.2045 0.8290 0.6751 0.071 Uiso 0.5 1 calc GR . P A 1
C38A C 0.3873(10) 0.7449(12) 0.6070(10) 0.040(4) Uiso 0.5 1 d . . P A 1
H38D H 0.3699 0.7980 0.5788 0.060 Uiso 0.5 1 calc GR . P A 1
H38E H 0.4155 0.7146 0.5734 0.060 Uiso 0.5 1 calc GR . P A 1
H38F H 0.4227 0.7538 0.6670 0.060 Uiso 0.5 1 calc GR . P A 1
C37A C 0.3490(12) 0.5551(14) 0.5475(12) 0.053(5) Uiso 0.5 1 d . . P A 1
H37D H 0.3398 0.5594 0.4841 0.079 Uiso 0.5 1 calc GR . P A 1
H37E H 0.3345 0.5001 0.5614 0.079 Uiso 0.5 1 calc GR . P A 1
H37F H 0.4051 0.5651 0.5792 0.079 Uiso 0.5 1 calc GR . P A 1
C15A C 0.2536(6) 0.1174(5) 0.6802(4) 0.073(11) Uiso 0.5 1 d . . P E 1
C14A C 0.2953(5) 0.1918(5) 0.6807(4) 0.040(5) Uiso 0.5 1 d G . P E 1
C13A C 0.3318(5) 0.2155(5) 0.7695(5) 0.047(5) Uiso 0.5 1 d G . P E 1
C12A C 0.3127(5) 0.1557(5) 0.8239(4) 0.036(4) Uiso 0.5 1 d G . P E 1
C11A C 0.2644(5) 0.0952(5) 0.7687(5) 0.038(6) Uiso 0.5 1 d G . P E 1
C20A C 0.2062(9) 0.0704(7) 0.5996(5) 0.074(7) Uiso 0.5 1 d G . P E 1
H20D H 0.2028 0.1024 0.5469 0.112 Uiso 0.5 1 calc GR . P E 1
H20E H 0.1529 0.0603 0.6024 0.112 Uiso 0.5 1 calc GR . P E 1
H20F H 0.2323 0.0178 0.5974 0.112 Uiso 0.5 1 calc GR . P E 1
C19A C 0.3000(8) 0.2376(7) 0.6008(5) 0.058(5) Uiso 0.5 1 d G . P E 1
H19D H 0.2959 0.1987 0.5531 0.087 Uiso 0.5 1 calc GR . P E 1
H19E H 0.3506 0.2668 0.6153 0.087 Uiso 0.5 1 calc GR . P E 1
H19F H 0.2564 0.2772 0.5821 0.087 Uiso 0.5 1 calc GR . P E 1
C18A C 0.3820(8) 0.2909(6) 0.8007(7) 0.060(5) Uiso 0.5 1 d G . P E 1
H18D H 0.3596 0.3370 0.7614 0.090 Uiso 0.5 1 calc GR . P E 1
H18E H 0.4360 0.2802 0.8003 0.090 Uiso 0.5 1 calc GR . P E 1
H18F H 0.3831 0.3045 0.8605 0.090 Uiso 0.5 1 calc GR . P E 1
C17A C 0.3391(8) 0.1565(7) 0.9231(4) 0.054(5) Uiso 0.5 1 d G . P E 1
H17D H 0.3839 0.1190 0.9459 0.081 Uiso 0.5 1 calc GR . P E 1
H17E H 0.2952 0.1388 0.9433 0.081 Uiso 0.5 1 calc GR . P E 1
H17F H 0.3551 0.2122 0.9443 0.081 Uiso 0.5 1 calc GR . P E 1
C16A C 0.2304(8) 0.0202(6) 0.7988(7) 0.044(4) Uiso 0.5 1 d G . P E 1
H16D H 0.1802 0.0054 0.7545 0.066 Uiso 0.5 1 calc GR . P E 1
H16E H 0.2212 0.0321 0.8546 0.066 Uiso 0.5 1 calc GR . P E 1
H16F H 0.2678 -0.0255 0.8070 0.066 Uiso 0.5 1 calc GR . P E 1
C0AA C 0.1733(7) 0.5238(6) 0.5378(5) 0.064(3) Uani 1 1 d . . . . .
H0AD H 0.2181 0.4856 0.5535 0.097 Uiso 0.5 1 calc GR . P A 2
H0AE H 0.1523 0.5291 0.4737 0.097 Uiso 0.5 1 calc GR . P A 2
H0AF H 0.1317 0.5029 0.5600 0.097 Uiso 0.5 1 calc GR . P A 2
H0AA H 0.2063 0.4746 0.5539 0.097 Uiso 0.5 1 calc GR . P A 1
H0AB H 0.1509 0.5272 0.4737 0.097 Uiso 0.5 1 calc GR . P A 1
H0AC H 0.1303 0.5208 0.5635 0.097 Uiso 0.5 1 calc GR . P A 1


_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
Sm2 O3 2.277(5) . ?
Sm2 O4 2.458(7) . ?
Sm2 C21 2.705(8) . ?
Sm2 C34B 2.705(15) . ?
Sm2 C32B 2.62(2) . ?
Sm2 C31B 2.713(18) . ?
Sm2 C25 2.696(8) . ?
Sm2 C35A 2.61(2) . ?
Sm2 C33A 2.701(19) . ?
Sm2 C31A 2.701(17) . ?
Sm1 O1 2.357(5) . ?
Sm1 O2 2.341(5) . ?
Sm1 C5 2.682(10) . ?
Sm1 C3 2.710(10) . ?
Sm1 C2 2.697(9) . ?
Sm1 C4 2.671(10) . ?
Sm1 C1 2.698(9) . ?
Sm1 C13B 2.725(11) . ?
Sm1 C14A 2.708(9) . ?
Sm1 C13A 2.670(9) . ?
S1 O1 1.538(6) . ?
S1 O3 1.534(6) . ?
S1 O2 1.543(6) . ?
O4 C41 1.404(11) . ?
O4 C44B 1.431(18) . ?
O4 C44A 1.54(3) . ?
C23 C24 1.390(12) . ?
C23 C28 1.538(13) . ?
C23 C22 1.414(14) . ?
C5 C4 1.383(13) . ?
C5 C1 1.378(12) . ?
C5 C10 1.555(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C21 1.498(13) . ?
C24 C25 1.410(14) . ?
C24 C29 1.517(13) . ?
C21 C25 1.405(13) . ?
C21 C22 1.424(13) . ?
C35B C34B 1.41(3) . ?
C35B C31B 1.31(4) . ?
C35B C40B 1.45(4) . ?
C34B C33B 1.37(3) . ?
C34B C39B 1.56(3) . ?
C33B C32B 1.44(3) . ?
C33B C38B 1.56(3) . ?
C32B C31B 1.37(3) . ?
C32B C37B 1.50(3) . ?
C31B C0AA 1.56(2) . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C39B H39A 0.9800 . ?
C39B H39B 0.9800 . ?
C39B H39C 0.9800 . ?
C38B H38A 0.9800 . ?
C38B H38B 0.9800 . ?
C38B H38C 0.9800 . ?
C37B H37A 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37C 0.9800 . ?
C3 C2 1.400(12) . ?
C3 C4 1.391(12) . ?
C3 C8 1.505(12) . ?
C25 C30 1.544(12) . ?
C2 C7 1.512(11) . ?
C2 C1 1.416(12) . ?
C4 C9 1.530(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C22 C27 1.496(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 C42B 1.54(3) . ?
C41 C42A 1.48(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C1 1.524(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C42B H42A 0.9900 . ?
C42B H42B 0.9900 . ?
C42B C43A 1.53(3) . ?
C43B H43A 0.9900 . ?
C43B H43B 0.9900 . ?
C43B C44B 1.42(3) . ?
C43B C42A 1.67(3) . ?
C44B H44A 0.9900 . ?
C44B H44B 0.9900 . ?
C14B C13B 1.4200 . ?
C14B C15B 1.4200 . ?
C14B C19B 1.5095 . ?
C13B C12B 1.4200 . ?
C13B C18B 1.5095 . ?
C12B C11B 1.4200 . ?
C12B C17B 1.5095 . ?
C11B C15B 1.4200 . ?
C11B C16B 1.5095 . ?
C15B C20B 1.5095 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C43A 1.44(3) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C35A C34A 1.47(3) . ?
C35A C31A 1.50(3) . ?
C35A C40A 1.49(4) . ?
C34A C33A 1.37(3) . ?
C34A C39A 1.52(3) . ?
C33A C32A 1.39(3) . ?
C33A C38A 1.47(3) . ?
C32A C31A 1.35(4) . ?
C32A C37A 1.54(4) . ?
C31A C0AA 1.54(2) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C15A C14A 1.4200 . ?
C15A C11A 1.4200 . ?
C15A C20A 1.5095 . ?
C14A C13A 1.4200 . ?
C14A C19A 1.5095 . ?
C13A C12A 1.4200 . ?
C13A C18A 1.5095 . ?
C12A C11A 1.4200 . ?
C12A C17A 1.5095 . ?
C11A C16A 1.5095 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C0AA H0AD 0.9800 . ?
C0AA H0AE 0.9800 . ?
C0AA H0AF 0.9802 . ?
C0AA H0AA 0.9801 . ?
C0AA H0AB 0.9801 . ?
C0AA H0AC 0.9801 . ?

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
O3 Sm2 O4 88.4(2) . . ?
O3 Sm2 C21 87.4(3) . . ?
O3 Sm2 C34B 124.9(4) . . ?
O3 Sm2 C32B 97.2(5) . . ?
O3 Sm2 C31B 81.9(5) . . ?
O3 Sm2 C25 83.3(3) . . ?
O3 Sm2 C35A 101.5(5) . . ?
O3 Sm2 C33A 124.9(4) . . ?
O3 Sm2 C31A 81.4(5) . . ?
O4 Sm2 C21 122.5(2) . . ?
O4 Sm2 C34B 121.9(5) . . ?
O4 Sm2 C32B 85.6(6) . . ?
O4 Sm2 C31B 110.3(5) . . ?
O4 Sm2 C25 92.4(3) . . ?
O4 Sm2 C35A 126.3(6) . . ?
O4 Sm2 C33A 80.2(5) . . ?
O4 Sm2 C31A 100.4(5) . . ?
C21 Sm2 C31B 125.7(5) . . ?
C34B Sm2 C21 106.8(5) . . ?
C34B Sm2 C31B 46.2(6) . . ?
C32B Sm2 C21 151.7(6) . . ?
C32B Sm2 C34B 48.4(6) . . ?
C32B Sm2 C31B 29.6(7) . . ?
C32B Sm2 C25 177.9(7) . . ?
C25 Sm2 C21 30.2(3) . . ?
C25 Sm2 C34B 132.7(4) . . ?
C25 Sm2 C31B 152.4(6) . . ?
C25 Sm2 C33A 150.2(4) . . ?
C25 Sm2 C31A 159.7(6) . . ?
C35A Sm2 C21 110.7(6) . . ?
C35A Sm2 C25 140.8(6) . . ?
C35A Sm2 C33A 50.8(7) . . ?
C35A Sm2 C31A 32.8(7) . . ?
C33A Sm2 C21 143.0(5) . . ?
C31A Sm2 C21 135.4(6) . . ?
C31A Sm2 C33A 49.0(6) . . ?
O1 Sm1 C5 128.5(3) . . ?
O1 Sm1 C3 80.3(3) . . ?
O1 Sm1 C2 93.7(2) . . ?
O1 Sm1 C4 100.0(3) . . ?
O1 Sm1 C1 124.0(3) . . ?
O1 Sm1 C13B 88.8(2) . . ?
O1 Sm1 C14A 106.9(2) . . ?
O1 Sm1 C13A 84.6(2) . . ?
O2 Sm1 O1 60.52(18) . . ?
O2 Sm1 C5 128.5(2) . . ?
O2 Sm1 C3 98.2(2) . . ?
O2 Sm1 C2 81.7(2) . . ?
O2 Sm1 C4 127.7(2) . . ?
O2 Sm1 C1 99.3(2) . . ?
O2 Sm1 C13B 85.3(2) . . ?
O2 Sm1 C14A 85.5(2) . . ?
O2 Sm1 C13A 92.4(2) . . ?
C5 Sm1 C3 49.6(3) . . ?
C5 Sm1 C2 49.9(3) . . ?
C5 Sm1 C1 29.7(3) . . ?
C5 Sm1 C13B 137.2(3) . . ?
C5 Sm1 C14A 123.4(3) . . ?
C3 Sm1 C13B 164.8(3) . . ?
C2 Sm1 C3 30.0(2) . . ?
C2 Sm1 C1 30.4(3) . . ?
C2 Sm1 C13B 163.4(3) . . ?
C2 Sm1 C14A 146.2(3) . . ?
C4 Sm1 C5 30.0(3) . . ?
C4 Sm1 C3 29.9(3) . . ?
C4 Sm1 C2 49.6(3) . . ?
C4 Sm1 C1 49.1(3) . . ?
C4 Sm1 C13B 145.9(3) . . ?
C4 Sm1 C14A 145.1(3) . . ?
C1 Sm1 C3 49.5(3) . . ?
C1 Sm1 C13B 144.8(3) . . ?
C1 Sm1 C14A 124.0(3) . . ?
C14A Sm1 C3 172.8(3) . . ?
C13A Sm1 C5 135.1(3) . . ?
C13A Sm1 C3 154.1(3) . . ?
C13A Sm1 C2 173.9(3) . . ?
C13A Sm1 C4 136.5(2) . . ?
C13A Sm1 C1 151.2(3) . . ?
C13A Sm1 C14A 30.61(10) . . ?
Sm1 S1 Sm2 152.94(9) . . ?
O1 S1 Sm2 117.6(2) . . ?
O1 S1 Sm1 51.9(2) . . ?
O1 S1 O2 100.4(3) . . ?
O3 S1 Sm2 24.0(2) . . ?
O3 S1 Sm1 129.0(2) . . ?
O3 S1 O1 105.6(3) . . ?
O3 S1 O2 105.8(3) . . ?
O2 S1 Sm2 120.1(2) . . ?
O2 S1 Sm1 51.4(2) . . ?
S1 O1 Sm1 97.2(2) . . ?
Sm2 O3 Sm1 174.0(2) . . ?
S1 O3 Sm2 140.1(3) . . ?
S1 O3 Sm1 34.14(16) . . ?
S1 O2 Sm1 97.7(3) . . ?
C41 O4 Sm2 136.6(6) . . ?
C41 O4 C44B 108.8(10) . . ?
C41 O4 C44A 105.4(12) . . ?
C44B O4 Sm2 113.6(9) . . ?
C44A O4 Sm2 115.6(11) . . ?
C24 C23 Sm2 74.8(5) . . ?
C24 C23 C28 124.1(9) . . ?
C24 C23 C22 107.7(8) . . ?
C28 C23 Sm2 119.4(6) . . ?
C22 C23 Sm2 75.0(4) . . ?
C22 C23 C28 128.0(9) . . ?
C4 C5 Sm1 74.6(6) . . ?
C4 C5 C10 125.6(10) . . ?
C1 C5 Sm1 75.8(6) . . ?
C1 C5 C4 107.8(8) . . ?
C1 C5 C10 124.8(10) . . ?
C10 C5 Sm1 127.8(7) . . ?
Sm2 C26 H26A 87.4 . . ?
Sm2 C26 H26B 149.0 . . ?
Sm2 C26 H26C 87.7 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C26 Sm2 39.5(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
C23 C24 Sm2 75.6(4) . . ?
C23 C24 C25 108.5(8) . . ?
C23 C24 C29 123.7(10) . . ?
C25 C24 Sm2 74.1(5) . . ?
C25 C24 C29 127.3(9) . . ?
C29 C24 Sm2 123.3(6) . . ?
C26 C21 Sm2 119.9(5) . . ?
C25 C21 Sm2 74.6(5) . . ?
C25 C21 C26 127.6(10) . . ?
C25 C21 C22 106.6(9) . . ?
C22 C21 Sm2 75.6(5) . . ?
C22 C21 C26 125.5(9) . . ?
C34B C35B Sm2 71.3(11) . . ?
C34B C35B C40B 129(2) . . ?
C31B C35B Sm2 72.4(14) . . ?
C31B C35B C34B 103(3) . . ?
C31B C35B C40B 128(2) . . ?
C40B C35B Sm2 116.0(16) . . ?
C35B C34B Sm2 79.2(12) . . ?
C35B C34B C39B 120(2) . . ?
C33B C34B Sm2 77.2(9) . . ?
C33B C34B C35B 114(2) . . ?
C33B C34B C39B 123(2) . . ?
C39B C34B Sm2 127.8(12) . . ?
C34B C33B Sm2 73.7(9) . . ?
C34B C33B C32B 102.0(18) . . ?
C34B C33B C38B 124(2) . . ?
C32B C33B Sm2 69.5(11) . . ?
C32B C33B C38B 134(3) . . ?
C38B C33B Sm2 118.9(11) . . ?
C33B C32B Sm2 79.5(11) . . ?
C33B C32B C37B 120(2) . . ?
C31B C32B Sm2 79.1(12) . . ?
C31B C32B C33B 107(2) . . ?
C31B C32B C37B 131(2) . . ?
C37B C32B Sm2 121.3(14) . . ?
C35B C31B Sm2 80.2(14) . . ?
C35B C31B C32B 114(2) . . ?
C35B C31B C0AA 132(2) . . ?
C32B C31B Sm2 71.3(11) . . ?
C32B C31B C0AA 114(2) . . ?
C0AA C31B Sm2 117.3(11) . . ?
Sm2 C40B H40A 97.4 . . ?
Sm2 C40B H40B 75.4 . . ?
Sm2 C40B H40C 148.3 . . ?
C35B C40B Sm2 43.3(12) . . ?
C35B C40B H40A 109.5 . . ?
C35B C40B H40B 109.5 . . ?
C35B C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
Sm2 C39B H39A 98.8 . . ?
Sm2 C39B H39B 141.2 . . ?
Sm2 C39B H39C 84.3 . . ?
C34B C39B Sm2 33.6(9) . . ?
C34B C39B H39A 109.5 . . ?
C34B C39B H39B 109.5 . . ?
C34B C39B H39C 109.5 . . ?
H39A C39B H39B 109.5 . . ?
H39A C39B H39C 109.5 . . ?
H39B C39B H39C 109.5 . . ?
Sm2 C38B H38A 69.8 . . ?
Sm2 C38B H38B 120.8 . . ?
Sm2 C38B H38C 127.0 . . ?
C33B C38B Sm2 39.8(8) . . ?
C33B C38B H38A 109.5 . . ?
C33B C38B H38B 109.5 . . ?
C33B C38B H38C 109.5 . . ?
H38A C38B H38B 109.5 . . ?
H38A C38B H38C 109.5 . . ?
H38B C38B H38C 109.5 . . ?
Sm2 C37B H37A 114.5 . . ?
Sm2 C37B H37B 132.2 . . ?
Sm2 C37B H37C 72.7 . . ?
C32B C37B Sm2 38.0(10) . . ?
C32B C37B H37A 109.5 . . ?
C32B C37B H37B 109.5 . . ?
C32B C37B H37C 109.5 . . ?
H37A C37B H37B 109.5 . . ?
H37A C37B H37C 109.5 . . ?
H37B C37B H37C 109.5 . . ?
C2 C3 Sm1 74.5(6) . . ?
C2 C3 C8 126.3(8) . . ?
C4 C3 Sm1 73.5(6) . . ?
C4 C3 C2 107.5(8) . . ?
C4 C3 C8 126.2(8) . . ?
C8 C3 Sm1 118.1(6) . . ?
C24 C25 Sm2 75.7(5) . . ?
C24 C25 C30 128.0(9) . . ?
C21 C25 Sm2 75.3(5) . . ?
C21 C25 C24 108.7(8) . . ?
C21 C25 C30 123.1(11) . . ?
C30 C25 Sm2 118.7(6) . . ?
C3 C2 Sm1 75.5(5) . . ?
C3 C2 C7 128.4(8) . . ?
C3 C2 C1 106.9(7) . . ?
C7 C2 Sm1 120.0(6) . . ?
C1 C2 Sm1 74.8(6) . . ?
C1 C2 C7 124.5(8) . . ?
C5 C4 Sm1 75.5(6) . . ?
C5 C4 C3 109.2(8) . . ?
C5 C4 C9 126.2(9) . . ?
C3 C4 Sm1 76.6(6) . . ?
C3 C4 C9 124.6(9) . . ?
C9 C4 Sm1 116.6(7) . . ?
Sm1 C7 H7A 91.3 . . ?
Sm1 C7 H7B 148.3 . . ?
Sm1 C7 H7C 84.3 . . ?
C2 C7 Sm1 39.3(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Sm2 C28 H28A 136.1 . . ?
Sm2 C28 H28B 110.9 . . ?
Sm2 C28 H28C 72.2 . . ?
C23 C28 Sm2 39.6(4) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Sm1 C8 H8A 88.7 . . ?
Sm1 C8 H8B 150.0 . . ?
Sm1 C8 H8C 85.1 . . ?
C3 C8 Sm1 40.7(5) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C22 Sm2 75.0(5) . . ?
C23 C22 C21 108.4(8) . . ?
C23 C22 C27 126.9(9) . . ?
C21 C22 Sm2 74.0(5) . . ?
C21 C22 C27 123.6(10) . . ?
C27 C22 Sm2 126.4(6) . . ?
Sm2 C41 H41A 103.3 . . ?
Sm2 C41 H41B 90.0 . . ?
Sm2 C41 H41C 90.1 . . ?
Sm2 C41 H41D 101.8 . . ?
O4 C41 Sm2 27.9(4) . . ?
O4 C41 H41A 111.1 . . ?
O4 C41 H41B 111.1 . . ?
O4 C41 H41C 110.7 . . ?
O4 C41 H41D 110.7 . . ?
O4 C41 C42B 103.4(13) . . ?
O4 C41 C42A 105.4(13) . . ?
H41A C41 H41B 109.0 . . ?
H41C C41 H41D 108.8 . . ?
C42B C41 Sm2 129.7(12) . . ?
C42B C41 H41A 111.1 . . ?
C42B C41 H41B 111.1 . . ?
C42A C41 Sm2 132.0(12) . . ?
C42A C41 H41C 110.7 . . ?
C42A C41 H41D 110.7 . . ?
Sm1 C6 H6A 72.6 . . ?
Sm1 C6 H6B 138.1 . . ?
Sm1 C6 H6C 108.8 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C6 Sm1 40.0(5) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
C5 C1 Sm1 74.5(5) . . ?
C5 C1 C2 108.5(8) . . ?
C5 C1 C6 127.3(9) . . ?
C2 C1 Sm1 74.7(5) . . ?
C2 C1 C6 124.1(8) . . ?
C6 C1 Sm1 118.7(7) . . ?
Sm2 C29 H29A 86.8 . . ?
Sm2 C29 H29B 146.3 . . ?
Sm2 C29 H29C 91.2 . . ?
C24 C29 Sm2 37.1(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Sm1 C9 H9A 68.5 . . ?
Sm1 C9 H9B 128.3 . . ?
Sm1 C9 H9C 119.9 . . ?
C4 C9 Sm1 41.2(5) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Sm2 C27 H27A 93.8 . . ?
Sm2 C27 H27B 144.1 . . ?
Sm2 C27 H27C 86.6 . . ?
C22 C27 Sm2 35.1(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Sm2 C30 H30A 78.5 . . ?
Sm2 C30 H30B 145.7 . . ?
Sm2 C30 H30C 98.1 . . ?
C25 C30 Sm2 39.8(4) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Sm1 C10 H10A 83.5 . . ?
Sm1 C10 H10B 140.4 . . ?
Sm1 C10 H10C 100.1 . . ?
C5 C10 Sm1 33.5(5) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C41 C42B H42A 110.9 . . ?
C41 C42B H42B 110.9 . . ?
H42A C42B H42B 108.9 . . ?
C43A C42B C41 104.3(19) . . ?
C43A C42B H42A 110.9 . . ?
C43A C42B H42B 110.9 . . ?
H43A C43B H43B 109.7 . . ?
C44B C43B H43A 112.0 . . ?
C44B C43B H43B 112.0 . . ?
C44B C43B C42A 98.9(17) . . ?
C42A C43B H43A 112.0 . . ?
C42A C43B H43B 112.0 . . ?
Sm2 C44B H44A 93.4 . . ?
Sm2 C44B H44B 78.9 . . ?
O4 C44B Sm2 43.0(6) . . ?
O4 C44B H44A 109.9 . . ?
O4 C44B H44B 109.9 . . ?
C43B C44B Sm2 149.9(14) . . ?
C43B C44B O4 108.9(16) . . ?
C43B C44B H44A 109.9 . . ?
C43B C44B H44B 109.9 . . ?
H44A C44B H44B 108.3 . . ?
C13B C14B Sm1 73.3(3) . . ?
C13B C14B C15B 108.0 . . ?
C13B C14B C19B 126.0 . . ?
C15B C14B Sm1 76.6(4) . . ?
C15B C14B C19B 126.0 . . ?
C19B C14B Sm1 116.2(3) . . ?
C14B C13B Sm1 76.7(3) . . ?
C14B C13B C18B 126.0 . . ?
C12B C13B Sm1 75.3(3) . . ?
C12B C13B C14B 108.0 . . ?
C12B C13B C18B 126.0 . . ?
C18B C13B Sm1 114.3(3) . . ?
C13B C12B Sm1 74.6(3) . . ?
C13B C12B C11B 108.0 . . ?
C13B C12B C17B 126.0 . . ?
C11B C12B Sm1 77.0(4) . . ?
C11B C12B C17B 126.0 . . ?
C17B C12B Sm1 114.7(3) . . ?
C12B C11B Sm1 73.2(3) . . ?
C12B C11B C15B 108.0 . . ?
C12B C11B C16B 126.0 . . ?
C15B C11B Sm1 76.1(3) . . ?
C15B C11B C16B 126.0 . . ?
C16B C11B Sm1 116.8(3) . . ?
C14B C15B Sm1 73.9(3) . . ?
C14B C15B C11B 108.0 . . ?
C14B C15B C20B 126.0 . . ?
C11B C15B Sm1 74.4(3) . . ?
C11B C15B C20B 126.0 . . ?
C20B C15B Sm1 117.7(3) . . ?
Sm1 C19B H19A 67.7 . . ?
Sm1 C19B H19B 117.8 . . ?
Sm1 C19B H19C 130.7 . . ?
C14B C19B Sm1 42.3(2) . . ?
C14B C19B H19A 109.5 . . ?
C14B C19B H19B 109.5 . . ?
C14B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
Sm1 C18B H18A 100.1 . . ?
Sm1 C18B H18B 146.4 . . ?
Sm1 C18B H18C 73.6 . . ?
C13B C18B Sm1 43.4(2) . . ?
C13B C18B H18A 109.5 . . ?
C13B C18B H18B 109.5 . . ?
C13B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
Sm1 C17B H17A 152.5 . . ?
Sm1 C17B H17B 83.6 . . ?
Sm1 C17B H17C 87.4 . . ?
C12B C17B Sm1 43.14(19) . . ?
C12B C17B H17A 109.5 . . ?
C12B C17B H17B 109.5 . . ?
C12B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
Sm1 C16B H16A 151.3 . . ?
Sm1 C16B H16B 84.3 . . ?
Sm1 C16B H16C 88.0 . . ?
C11B C16B Sm1 42.0(2) . . ?
C11B C16B H16A 109.5 . . ?
C11B C16B H16B 109.5 . . ?
C11B C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
Sm1 C20B H20A 80.2 . . ?
Sm1 C20B H20B 93.5 . . ?
Sm1 C20B H20C 149.2 . . ?
C15B C20B Sm1 41.4(2) . . ?
C15B C20B H20A 109.5 . . ?
C15B C20B H20B 109.5 . . ?
C15B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C41 C42A C43B 95.9(15) . . ?
C41 C42A H42C 112.6 . . ?
C41 C42A H42D 112.6 . . ?
C43B C42A H42C 112.6 . . ?
C43B C42A H42D 112.6 . . ?
H42C C42A H42D 110.1 . . ?
Sm2 C44A H44C 94.1 . . ?
Sm2 C44A H44D 81.8 . . ?
O4 C44A Sm2 40.5(8) . . ?
O4 C44A H44C 110.3 . . ?
O4 C44A H44D 110.3 . . ?
H44C C44A H44D 108.5 . . ?
C43A C44A Sm2 146.4(16) . . ?
C43A C44A O4 107.3(19) . . ?
C43A C44A H44C 110.3 . . ?
C43A C44A H44D 110.2 . . ?
C42B C43A H43C 110.7 . . ?
C42B C43A H43D 110.6 . . ?
C44A C43A C42B 105(2) . . ?
C44A C43A H43C 110.7 . . ?
C44A C43A H43D 110.6 . . ?
H43C C43A H43D 108.8 . . ?
C34A C35A Sm2 78.5(10) . . ?
C34A C35A C31A 104(2) . . ?
C34A C35A C40A 128(2) . . ?
C31A C35A Sm2 77.0(10) . . ?
C40A C35A Sm2 117.6(14) . . ?
C40A C35A C31A 128(2) . . ?
C35A C34A Sm2 69.5(10) . . ?
C35A C34A C39A 124(2) . . ?
C33A C34A Sm2 74.3(10) . . ?
C33A C34A C35A 106.7(18) . . ?
C33A C34A C39A 129(2) . . ?
C39A C34A Sm2 125.5(12) . . ?
C34A C33A Sm2 76.5(11) . . ?
C34A C33A C32A 111.1(19) . . ?
C34A C33A C38A 121.3(17) . . ?
C32A C33A Sm2 76.8(13) . . ?
C32A C33A C38A 126(2) . . ?
C38A C33A Sm2 127.3(11) . . ?
C33A C32A Sm2 73.7(13) . . ?
C33A C32A C37A 130(2) . . ?
C31A C32A Sm2 74.1(13) . . ?
C31A C32A C33A 110(2) . . ?
C31A C32A C37A 120(2) . . ?
C37A C32A Sm2 115.8(14) . . ?
C35A C31A Sm2 70.2(10) . . ?
C35A C31A C0AA 122(2) . . ?
C32A C31A Sm2 77.3(12) . . ?
C32A C31A C35A 107(2) . . ?
C32A C31A C0AA 131(2) . . ?
C0AA C31A Sm2 118.8(11) . . ?
Sm2 C40A H40D 92.1 . . ?
Sm2 C40A H40E 82.3 . . ?
Sm2 C40A H40F 149.1 . . ?
C35A C40A Sm2 40.5(10) . . ?
C35A C40A H40D 109.5 . . ?
C35A C40A H40E 109.5 . . ?
C35A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
Sm2 C39A H39D 145.0 . . ?
Sm2 C39A H39E 89.5 . . ?
Sm2 C39A H39F 90.1 . . ?
C34A C39A Sm2 35.6(8) . . ?
C34A C39A H39D 109.5 . . ?
C34A C39A H39E 109.5 . . ?
C34A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
Sm2 C38A H38D 130.8 . . ?
Sm2 C38A H38E 114.4 . . ?
Sm2 C38A H38F 75.9 . . ?
C33A C38A Sm2 34.7(8) . . ?
C33A C38A H38D 109.5 . . ?
C33A C38A H38E 109.5 . . ?
C33A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Sm2 C37A H37D 151.2 . . ?
Sm2 C37A H37E 83.1 . . ?
Sm2 C37A H37F 89.2 . . ?
C32A C37A Sm2 42.1(10) . . ?
C32A C37A H37D 109.5 . . ?
C32A C37A H37E 109.5 . . ?
C32A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C14A C15A Sm1 71.3(3) . . ?
C14A C15A C20A 126.0 . . ?
C11A C15A Sm1 76.3(3) . . ?
C11A C15A C14A 108.0 . . ?
C11A C15A C20A 126.0 . . ?
C20A C15A Sm1 118.3(3) . . ?
C15A C14A Sm1 78.9(3) . . ?
C15A C14A C19A 126.0 . . ?
C13A C14A Sm1 73.2(3) . . ?
C13A C14A C15A 108.0 . . ?
C13A C14A C19A 126.0 . . ?
C19A C14A Sm1 114.2(2) . . ?
C14A C13A Sm1 76.2(3) . . ?
C14A C13A C12A 108.0 . . ?
C14A C13A C18A 126.0 . . ?
C12A C13A Sm1 77.8(3) . . ?
C12A C13A C18A 126.0 . . ?
C18A C13A Sm1 112.5(3) . . ?
C13A C12A Sm1 71.9(3) . . ?
C13A C12A C17A 126.0 . . ?
C11A C12A Sm1 78.5(3) . . ?
C11A C12A C13A 108.0 . . ?
C11A C12A C17A 126.0 . . ?
C17A C12A Sm1 115.8(3) . . ?
C15A C11A Sm1 74.5(3) . . ?
C15A C11A C12A 108.0 . . ?
C15A C11A C16A 126.0 . . ?
C12A C11A Sm1 72.0(3) . . ?
C12A C11A C16A 126.0 . . ?
C16A C11A Sm1 119.3(3) . . ?
Sm1 C20A H20D 98.0 . . ?
Sm1 C20A H20E 77.3 . . ?
Sm1 C20A H20F 146.5 . . ?
C15A C20A Sm1 41.00(16) . . ?
C15A C20A H20D 109.5 . . ?
C15A C20A H20E 109.5 . . ?
C15A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
Sm1 C19A H19D 126.9 . . ?
Sm1 C19A H19E 122.0 . . ?
Sm1 C19A H19F 66.2 . . ?
C14A C19A Sm1 43.33(15) . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
Sm1 C18A H18D 79.6 . . ?
Sm1 C18A H18E 152.5 . . ?
Sm1 C18A H18F 90.6 . . ?
C13A C18A Sm1 44.23(18) . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Sm1 C17A H17D 151.5 . . ?
Sm1 C17A H17E 82.7 . . ?
Sm1 C17A H17F 89.1 . . ?
C12A C17A Sm1 42.46(18) . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
Sm1 C16A H16D 88.0 . . ?
Sm1 C16A H16E 86.1 . . ?
Sm1 C16A H16F 149.9 . . ?
C11A C16A Sm1 40.45(16) . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Sm2 C0AA H0AD 78.5 . . ?
Sm2 C0AA H0AE 146.3 . . ?
Sm2 C0AA H0AF 97.4 . . ?
Sm2 C0AA H0AA 86.2 . . ?
Sm2 C0AA H0AB 149.2 . . ?
Sm2 C0AA H0AC 88.7 . . ?
C31B C0AA Sm2 40.7(7) . . ?
C31B C0AA H0AD 109.8 . . ?
C31B C0AA H0AE 108.9 . . ?
C31B C0AA H0AF 109.8 . . ?
C31A C0AA Sm2 39.8(7) . . ?
C31A C0AA H0AA 109.5 . . ?
C31A C0AA H0AB 109.4 . . ?
C31A C0AA H0AC 109.5 . . ?
H0AD C0AA H0AE 109.5 . . ?
H0AD C0AA H0AF 109.2 . . ?
H0AE C0AA H0AF 109.7 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm2 S1 O1 Sm1 -150.14(13) . . . . ?
Sm2 S1 O3 Sm1 177.0(3) . . . . ?
Sm2 S1 O2 Sm1 148.70(12) . . . . ?
Sm2 O4 C41 C42B -162.4(11) . . . . ?
Sm2 O4 C41 C42A 164.5(12) . . . . ?
Sm2 O4 C44B C43B 166.8(12) . . . . ?
Sm2 O4 C44A C43A 168.2(14) . . . . ?
Sm2 C23 C24 C25 -67.4(6) . . . . ?
Sm2 C23 C24 C29 120.6(8) . . . . ?
Sm2 C23 C22 C21 67.0(6) . . . . ?
Sm2 C23 C22 C27 -124.6(10) . . . . ?
Sm2 C26 C21 C25 -93.1(10) . . . . ?
Sm2 C26 C21 C22 93.3(9) . . . . ?
Sm2 C24 C25 C21 -68.7(6) . . . . ?
Sm2 C24 C25 C30 115.5(10) . . . . ?
Sm2 C21 C25 C24 69.0(6) . . . . ?
Sm2 C21 C25 C30 -115.0(8) . . . . ?
Sm2 C21 C22 C23 -67.7(6) . . . . ?
Sm2 C21 C22 C27 123.5(8) . . . . ?
Sm2 C35B C34B C33B 70.7(12) . . . . ?
Sm2 C35B C34B C39B -127.6(17) . . . . ?
Sm2 C35B C31B C32B -64.3(15) . . . . ?
Sm2 C35B C31B C0AA 118(2) . . . . ?
Sm2 C34B C33B C32B 64.2(12) . . . . ?
Sm2 C34B C33B C38B -114.2(16) . . . . ?
Sm2 C33B C32B C31B 75.1(14) . . . . ?
Sm2 C33B C32B C37B -120.2(19) . . . . ?
Sm2 C32B C31B C35B 69.7(17) . . . . ?
Sm2 C32B C31B C0AA -112.3(13) . . . . ?
Sm2 C41 C42B C43A -46(2) . . . . ?
Sm2 C41 C42A C43B 52(2) . . . . ?
Sm2 C44A C43A C42B 17(4) . . . . ?
Sm2 C35A C34A C33A 65.6(12) . . . . ?
Sm2 C35A C34A C39A -119.7(17) . . . . ?
Sm2 C35A C31A C32A -69.0(14) . . . . ?
Sm2 C35A C31A C0AA 112.4(14) . . . . ?
Sm2 C34A C33A C32A 69.9(15) . . . . ?
Sm2 C34A C33A C38A -125.7(15) . . . . ?
Sm2 C33A C32A C31A 65.6(16) . . . . ?
Sm2 C33A C32A C37A -110(2) . . . . ?
Sm2 C32A C31A C35A 64.2(12) . . . . ?
Sm2 C32A C31A C0AA -117.3(18) . . . . ?
Sm1 S1 O3 Sm2 -177.0(3) . . . . ?
Sm1 C5 C4 C3 69.9(8) . . . . ?
Sm1 C5 C4 C9 -112.5(10) . . . . ?
Sm1 C5 C1 C2 -67.6(7) . . . . ?
Sm1 C5 C1 C6 114.6(10) . . . . ?
Sm1 C3 C2 C7 -117.0(10) . . . . ?
Sm1 C3 C2 C1 68.8(7) . . . . ?
Sm1 C3 C4 C5 -69.1(7) . . . . ?
Sm1 C3 C4 C9 113.2(10) . . . . ?
Sm1 C2 C1 C5 67.5(7) . . . . ?
Sm1 C2 C1 C6 -114.7(10) . . . . ?
Sm1 C6 C1 C5 -92.0(12) . . . . ?
Sm1 C6 C1 C2 90.5(11) . . . . ?
Sm1 C14B C13B C12B 69.4(3) . . . . ?
Sm1 C14B C13B C18B -110.6(3) . . . . ?
Sm1 C14B C15B C11B -67.2(3) . . . . ?
Sm1 C14B C15B C20B 112.8(3) . . . . ?
Sm1 C13B C12B C11B 70.4(3) . . . . ?
Sm1 C13B C12B C17B -109.6(3) . . . . ?
Sm1 C12B C11B C15B 68.8(3) . . . . ?
Sm1 C12B C11B C16B -111.2(3) . . . . ?
Sm1 C11B C15B C14B 66.8(4) . . . . ?
Sm1 C11B C15B C20B -113.2(4) . . . . ?
Sm1 C15A C14A C13A 68.1(3) . . . . ?
Sm1 C15A C14A C19A -111.9(3) . . . . ?
Sm1 C15A C11A C12A -64.8(3) . . . . ?
Sm1 C15A C11A C16A 115.2(3) . . . . ?
Sm1 C14A C13A C12A 72.0(3) . . . . ?
Sm1 C14A C13A C18A -108.0(3) . . . . ?
Sm1 C13A C12A C11A 70.9(3) . . . . ?
Sm1 C13A C12A C17A -109.1(3) . . . . ?
Sm1 C12A C11A C15A 66.4(3) . . . . ?
Sm1 C12A C11A C16A -113.6(3) . . . . ?
O1 S1 O3 Sm2 -123.7(5) . . . . ?
O1 S1 O3 Sm1 53.2(3) . . . . ?
O1 S1 O2 Sm1 18.1(4) . . . . ?
O3 S1 O1 Sm1 -127.7(3) . . . . ?
O3 S1 O2 Sm1 127.7(3) . . . . ?
O2 S1 O1 Sm1 -18.0(4) . . . . ?
O2 S1 O3 Sm2 130.4(5) . . . . ?
O2 S1 O3 Sm1 -52.7(3) . . . . ?
O4 C41 C42B C43A -35(2) . . . . ?
O4 C41 C42A C43B 42.6(19) . . . . ?
O4 C44A C43A C42B 3(3) . . . . ?
C23 C24 C25 Sm2 68.4(6) . . . . ?
C23 C24 C25 C21 -0.4(10) . . . . ?
C23 C24 C25 C30 -176.1(9) . . . . ?
C23 C24 C29 Sm2 -94.6(10) . . . . ?
C23 C22 C27 Sm2 98.7(13) . . . . ?
C5 C4 C9 Sm1 91.0(11) . . . . ?
C26 C21 C25 Sm2 116.1(8) . . . . ?
C26 C21 C25 C24 -174.9(8) . . . . ?
C26 C21 C25 C30 1.1(14) . . . . ?
C26 C21 C22 Sm2 -116.6(8) . . . . ?
C26 C21 C22 C23 175.7(8) . . . . ?
C26 C21 C22 C27 6.8(13) . . . . ?
C24 C23 C28 Sm2 91.1(10) . . . . ?
C24 C23 C22 Sm2 -68.3(6) . . . . ?
C24 C23 C22 C21 -1.2(9) . . . . ?
C24 C23 C22 C27 167.1(9) . . . . ?
C24 C25 C30 Sm2 -94.1(12) . . . . ?
C21 C25 C30 Sm2 90.7(9) . . . . ?
C21 C22 C27 Sm2 -94.5(9) . . . . ?
C35B C34B C33B Sm2 -71.9(14) . . . . ?
C35B C34B C33B C32B -7.7(19) . . . . ?
C35B C34B C33B C38B 173.9(17) . . . . ?
C35B C34B C39B Sm2 100(2) . . . . ?
C35B C31B C0AA Sm2 -102(3) . . . . ?
C34B C35B C31B Sm2 65.3(13) . . . . ?
C34B C35B C31B C32B 1(2) . . . . ?
C34B C35B C31B C0AA -176.6(16) . . . . ?
C34B C35B C40B Sm2 -86(2) . . . . ?
C34B C33B C32B Sm2 -67.3(11) . . . . ?
C34B C33B C32B C31B 7.8(19) . . . . ?
C34B C33B C32B C37B 172.4(17) . . . . ?
C34B C33B C38B Sm2 89.4(19) . . . . ?
C33B C34B C39B Sm2 -100(2) . . . . ?
C33B C32B C31B Sm2 -75.4(13) . . . . ?
C33B C32B C31B C35B -6(2) . . . . ?
C33B C32B C31B C0AA 172.3(14) . . . . ?
C33B C32B C37B Sm2 96(2) . . . . ?
C32B C33B C38B Sm2 -88(2) . . . . ?
C32B C31B C0AA Sm2 80.6(17) . . . . ?
C31B C35B C34B Sm2 -66.1(15) . . . . ?
C31B C35B C34B C33B 5(2) . . . . ?
C31B C35B C34B C39B 166.2(18) . . . . ?
C31B C35B C40B Sm2 87(3) . . . . ?
C31B C32B C37B Sm2 -103(3) . . . . ?
C40B C35B C34B Sm2 109(2) . . . . ?
C40B C35B C34B C33B 180(2) . . . . ?
C40B C35B C34B C39B -19(3) . . . . ?
C40B C35B C31B Sm2 -110(2) . . . . ?
C40B C35B C31B C32B -174(2) . . . . ?
C40B C35B C31B C0AA 8(4) . . . . ?
C39B C34B C33B Sm2 127.0(16) . . . . ?
C39B C34B C33B C32B -168.8(18) . . . . ?
C39B C34B C33B C38B 13(2) . . . . ?
C38B C33B C32B Sm2 111(2) . . . . ?
C38B C33B C32B C31B -174.0(18) . . . . ?
C38B C33B C32B C37B -9(3) . . . . ?
C37B C32B C31B Sm2 122(2) . . . . ?
C37B C32B C31B C35B -168(2) . . . . ?
C37B C32B C31B C0AA 10(3) . . . . ?
C3 C2 C7 Sm1 95.1(11) . . . . ?
C3 C2 C1 Sm1 -69.3(7) . . . . ?
C3 C2 C1 C5 -1.9(12) . . . . ?
C3 C2 C1 C6 176.0(9) . . . . ?
C3 C4 C9 Sm1 -91.7(11) . . . . ?
C25 C24 C29 Sm2 95.0(11) . . . . ?
C25 C21 C22 Sm2 68.7(6) . . . . ?
C25 C21 C22 C23 1.0(9) . . . . ?
C25 C21 C22 C27 -167.8(8) . . . . ?
C2 C3 C4 Sm1 67.2(7) . . . . ?
C2 C3 C4 C5 -1.9(12) . . . . ?
C2 C3 C4 C9 -179.5(9) . . . . ?
C2 C3 C8 Sm1 -90.9(11) . . . . ?
C4 C5 C1 Sm1 68.3(7) . . . . ?
C4 C5 C1 C2 0.7(12) . . . . ?
C4 C5 C1 C6 -177.1(10) . . . . ?
C4 C5 C10 Sm1 -98.2(12) . . . . ?
C4 C3 C2 Sm1 -66.6(7) . . . . ?
C4 C3 C2 C7 176.5(10) . . . . ?
C4 C3 C2 C1 2.3(12) . . . . ?
C4 C3 C8 Sm1 89.5(11) . . . . ?
C7 C2 C1 Sm1 116.2(10) . . . . ?
C7 C2 C1 C5 -176.3(9) . . . . ?
C7 C2 C1 C6 1.5(17) . . . . ?
C28 C23 C24 Sm2 -115.5(8) . . . . ?
C28 C23 C24 C25 177.1(8) . . . . ?
C28 C23 C24 C29 5.1(14) . . . . ?
C28 C23 C22 Sm2 115.8(9) . . . . ?
C28 C23 C22 C21 -177.2(8) . . . . ?
C28 C23 C22 C27 -8.8(15) . . . . ?
C8 C3 C2 Sm1 113.7(10) . . . . ?
C8 C3 C2 C7 -3.3(17) . . . . ?
C8 C3 C2 C1 -177.5(10) . . . . ?
C8 C3 C4 Sm1 -113.0(10) . . . . ?
C8 C3 C4 C5 177.9(9) . . . . ?
C8 C3 C4 C9 0.2(17) . . . . ?
C22 C23 C24 Sm2 68.3(6) . . . . ?
C22 C23 C24 C25 1.0(10) . . . . ?
C22 C23 C24 C29 -171.0(8) . . . . ?
C22 C23 C28 Sm2 -93.5(9) . . . . ?
C22 C21 C25 Sm2 -69.4(6) . . . . ?
C22 C21 C25 C24 -0.4(10) . . . . ?
C22 C21 C25 C30 175.6(8) . . . . ?
C41 O4 C44B Sm2 -170.7(10) . . . . ?
C41 O4 C44B C43B -3.9(18) . . . . ?
C41 O4 C44A Sm2 165.5(11) . . . . ?
C41 O4 C44A C43A -26(2) . . . . ?
C41 C42B C43A C44A 18(3) . . . . ?
C1 C5 C4 Sm1 -69.2(7) . . . . ?
C1 C5 C4 C3 0.7(12) . . . . ?
C1 C5 C4 C9 178.3(10) . . . . ?
C1 C5 C10 Sm1 99.3(14) . . . . ?
C1 C2 C7 Sm1 -91.7(11) . . . . ?
C29 C24 C25 Sm2 -120.0(9) . . . . ?
C29 C24 C25 C21 171.3(8) . . . . ?
C29 C24 C25 C30 -4.5(15) . . . . ?
C10 C5 C4 Sm1 125.8(10) . . . . ?
C10 C5 C4 C3 -164.3(10) . . . . ?
C10 C5 C4 C9 13.3(17) . . . . ?
C10 C5 C1 Sm1 -126.5(11) . . . . ?
C10 C5 C1 C2 165.9(10) . . . . ?
C10 C5 C1 C6 -11.9(17) . . . . ?
C44B O4 C41 Sm2 167.5(14) . . . . ?
C44B O4 C41 C42A -28.0(16) . . . . ?
C44B C43B C42A C41 -43(2) . . . . ?
C14B C13B C12B Sm1 -70.4(3) . . . . ?
C14B C13B C12B C11B 0.0 . . . . ?
C14B C13B C12B C17B 180.0 . . . . ?
C14B C13B C18B Sm1 91.0(4) . . . . ?
C14B C15B C20B Sm1 -89.6(4) . . . . ?
C13B C14B C15B Sm1 67.2(3) . . . . ?
C13B C14B C15B C11B 0.0 . . . . ?
C13B C14B C15B C20B 180.0 . . . . ?
C13B C14B C19B Sm1 -87.8(4) . . . . ?
C13B C12B C11B Sm1 -68.8(3) . . . . ?
C13B C12B C11B C15B 0.0 . . . . ?
C13B C12B C11B C16B 180.0 . . . . ?
C13B C12B C17B Sm1 88.4(4) . . . . ?
C12B C13B C18B Sm1 -89.0(4) . . . . ?
C12B C11B C15B Sm1 -66.8(4) . . . . ?
C12B C11B C15B C14B 0.0 . . . . ?
C12B C11B C15B C20B 180.0 . . . . ?
C12B C11B C16B Sm1 88.0(4) . . . . ?
C11B C12B C17B Sm1 -91.6(4) . . . . ?
C11B C15B C20B Sm1 90.4(4) . . . . ?
C15B C14B C13B Sm1 -69.4(3) . . . . ?
C15B C14B C13B C12B 0.0 . . . . ?
C15B C14B C13B C18B 180.0 . . . . ?
C15B C14B C19B Sm1 92.2(4) . . . . ?
C15B C11B C16B Sm1 -92.0(4) . . . . ?
C19B C14B C13B Sm1 110.6(3) . . . . ?
C19B C14B C13B C12B 180.0 . . . . ?
C19B C14B C13B C18B 0.0 . . . . ?
C19B C14B C15B Sm1 -112.8(3) . . . . ?
C19B C14B C15B C11B 180.0 . . . . ?
C19B C14B C15B C20B 0.0 . . . . ?
C18B C13B C12B Sm1 109.6(3) . . . . ?
C18B C13B C12B C11B 180.0 . . . . ?
C18B C13B C12B C17B 0.0 . . . . ?
C17B C12B C11B Sm1 111.2(3) . . . . ?
C17B C12B C11B C15B 180.0 . . . . ?
C17B C12B C11B C16B 0.0 . . . . ?
C16B C11B C15B Sm1 113.2(4) . . . . ?
C16B C11B C15B C14B 180.0 . . . . ?
C16B C11B C15B C20B 0.0 . . . . ?
C42A C43B C44B Sm2 48(3) . . . . ?
C42A C43B C44B O4 29(2) . . . . ?
C44A O4 C41 Sm2 -160.7(15) . . . . ?
C44A O4 C41 C42B 36.9(17) . . . . ?
C35A C34A C33A Sm2 -62.4(12) . . . . ?
C35A C34A C33A C32A 7(2) . . . . ?
C35A C34A C33A C38A 171.9(15) . . . . ?
C35A C34A C39A Sm2 88(3) . . . . ?
C35A C31A C0AA Sm2 -83.4(18) . . . . ?
C34A C35A C31A Sm2 74.4(12) . . . . ?
C34A C35A C31A C32A 5(2) . . . . ?
C34A C35A C31A C0AA -173.2(14) . . . . ?
C34A C35A C40A Sm2 -97(2) . . . . ?
C34A C33A C32A Sm2 -69.7(13) . . . . ?
C34A C33A C32A C31A -4(2) . . . . ?
C34A C33A C32A C37A -180(2) . . . . ?
C34A C33A C38A Sm2 97(2) . . . . ?
C33A C34A C39A Sm2 -98(2) . . . . ?
C33A C32A C31A Sm2 -65.4(15) . . . . ?
C33A C32A C31A C35A -1(2) . . . . ?
C33A C32A C31A C0AA 177.3(16) . . . . ?
C33A C32A C37A Sm2 90(2) . . . . ?
C32A C33A C38A Sm2 -101(3) . . . . ?
C32A C31A C0AA Sm2 98(2) . . . . ?
C31A C35A C34A Sm2 -73.3(12) . . . . ?
C31A C35A C34A C33A -7.7(19) . . . . ?
C31A C35A C34A C39A 167.0(16) . . . . ?
C31A C35A C40A Sm2 95(2) . . . . ?
C31A C32A C37A Sm2 -86(2) . . . . ?
C40A C35A C34A Sm2 116(2) . . . . ?
C40A C35A C34A C33A -178.3(19) . . . . ?
C40A C35A C34A C39A -4(3) . . . . ?
C40A C35A C31A Sm2 -115(2) . . . . ?
C40A C35A C31A C32A 176(2) . . . . ?
C40A C35A C31A C0AA -3(3) . . . . ?
C39A C34A C33A Sm2 123.2(17) . . . . ?
C39A C34A C33A C32A -166.9(18) . . . . ?
C39A C34A C33A C38A -2(3) . . . . ?
C38A C33A C32A Sm2 126.7(18) . . . . ?
C38A C33A C32A C31A -167.7(17) . . . . ?
C38A C33A C32A C37A 16(3) . . . . ?
C37A C32A C31A Sm2 110.9(19) . . . . ?
C37A C32A C31A C35A 175.2(18) . . . . ?
C37A C32A C31A C0AA -6(3) . . . . ?
C15A C14A C13A Sm1 -72.0(3) . . . . ?
C15A C14A C13A C12A 0.0 . . . . ?
C15A C14A C13A C18A 180.0 . . . . ?
C15A C14A C19A Sm1 93.8(3) . . . . ?
C15A C11A C16A Sm1 -91.7(3) . . . . ?
C14A C15A C11A Sm1 64.8(3) . . . . ?
C14A C15A C11A C12A 0.0 . . . . ?
C14A C15A C11A C16A 180.0 . . . . ?
C14A C15A C20A Sm1 -86.7(3) . . . . ?
C14A C13A C12A Sm1 -70.9(3) . . . . ?
C14A C13A C12A C11A 0.0 . . . . ?
C14A C13A C12A C17A 180.0 . . . . ?
C14A C13A C18A Sm1 89.0(3) . . . . ?
C13A C14A C19A Sm1 -86.2(3) . . . . ?
C13A C12A C11A Sm1 -66.4(3) . . . . ?
C13A C12A C11A C15A 0.0 . . . . ?
C13A C12A C11A C16A 180.0 . . . . ?
C13A C12A C17A Sm1 85.6(3) . . . . ?
C12A C13A C18A Sm1 -91.0(3) . . . . ?
C12A C11A C16A Sm1 88.3(3) . . . . ?
C11A C15A C14A Sm1 -68.1(3) . . . . ?
C11A C15A C14A C13A 0.0 . . . . ?
C11A C15A C14A C19A 180.0 . . . . ?
C11A C15A C20A Sm1 93.3(3) . . . . ?
C11A C12A C17A Sm1 -94.4(3) . . . . ?
C20A C15A C14A Sm1 111.9(3) . . . . ?
C20A C15A C14A C13A 180.0 . . . . ?
C20A C15A C14A C19A 0.0 . . . . ?
C20A C15A C11A Sm1 -115.2(3) . . . . ?
C20A C15A C11A C12A 180.0 . . . . ?
C20A C15A C11A C16A 0.0 . . . . ?
C19A C14A C13A Sm1 108.0(3) . . . . ?
C19A C14A C13A C12A 180.0 . . . . ?
C19A C14A C13A C18A 0.0 . . . . ?
C18A C13A C12A Sm1 109.1(3) . . . . ?
C18A C13A C12A C11A 180.0 . . . . ?
C18A C13A C12A C17A 0.0 . . . . ?
C17A C12A C11A Sm1 113.6(3) . . . . ?
C17A C12A C11A C15A 180.0 . . . . ?
C17A C12A C11A C16A 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_5
_database_code_depnum_ccdc_archive 'CCDC 1441610'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H70 N2 O4 S Sm2'
_chemical_formula_sum            'C50 H70 N2 O4 S Sm2'
_chemical_formula_weight         1095.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.952(3)
_cell_length_b                   13.879(3)
_cell_length_c                   20.819(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.81(3)
_cell_angle_gamma                90
_cell_volume                     4897.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10961
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      1.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.47
_exptl_absorpt_correction_T_max  0.7725
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_colour            yellow/green
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.1396
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21566
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.763
_diffrn_ambient_temperature      210.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5516
_reflns_number_total             9533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      0.840
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0230P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C46(H46), C50(H50), C22(H22), C48(H48), C25(H25), C23(H23), C21(H21),
 C24(H24), C47(H47), C49(H49)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C6(H6A,H6B,
 H6C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C32(H32A,H32B,H32C), C8(H8A,H8B,
 H8C), C19(H19A,H19B,H19C), C43(H43A,H43B,H43C), C17(H17A,H17B,H17C), C41(H41A,
 H41B,H41C), C34(H34A,H34B,H34C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C),
 C35(H35A,H35B,H35C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C45(H45A,H45B,H45C),
  C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_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
Sm2 Sm 0.75998(3) 0.53008(3) 0.41945(2) 0.02699(10) Uani 1 1 d . . . . .
Sm1 Sm 0.72855(3) 0.88075(3) 0.59649(2) 0.03115(11) Uani 1 1 d . . . . .
S1 S 0.74709(13) 0.70034(14) 0.51228(8) 0.0309(4) Uani 1 1 d . . . . .
O2 O 0.7816(3) 0.7957(3) 0.50155(19) 0.0361(13) Uani 1 1 d . . . . .
O4 O 0.6946(3) 0.6724(4) 0.4592(2) 0.0441(14) Uani 1 1 d . . . . .
O1 O 0.7034(3) 0.7120(4) 0.5732(2) 0.0441(14) Uani 1 1 d . . . . .
O3 O 0.8059(3) 0.6228(4) 0.51525(19) 0.0351(12) Uani 1 1 d . . . . .
N2 N 0.6401(4) 0.5586(5) 0.3433(3) 0.0467(19) Uani 1 1 d . . . . .
N1 N 0.6322(4) 0.8198(5) 0.6811(3) 0.0399(17) Uani 1 1 d . . . . .
C27 C 0.6887(5) 0.4298(5) 0.5158(3) 0.0343(19) Uani 1 1 d . . . . .
C31 C 0.8275(5) 0.4050(6) 0.5674(4) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.8797 0.3959 0.5498 0.076 Uiso 1 1 calc GR . . . .
H31B H 0.8177 0.3555 0.5993 0.076 Uiso 1 1 calc GR . . . .
H31C H 0.8245 0.4680 0.5874 0.076 Uiso 1 1 calc GR . . . .
C40 C 0.8951(4) 0.6215(6) 0.3846(3) 0.0345(17) Uani 1 1 d . . . . .
C44 C 0.9733(5) 0.4662(7) 0.4080(4) 0.056(2) Uani 1 1 d . . . . .
H44A H 0.9538 0.4453 0.4493 0.084 Uiso 1 1 calc GR . . . .
H44B H 1.0200 0.5056 0.4145 0.084 Uiso 1 1 calc GR . . . .
H44C H 0.9864 0.4103 0.3823 0.084 Uiso 1 1 calc GR . . . .
C1 C 0.5813(6) 0.9476(6) 0.5603(5) 0.062(3) Uani 1 1 d . . . . .
C42 C 0.7797(6) 0.5779(7) 0.2359(4) 0.058(3) Uani 1 1 d . . . . .
H42A H 0.8169 0.5908 0.2020 0.087 Uiso 1 1 calc GR . . . .
H42B H 0.7403 0.6286 0.2366 0.087 Uiso 1 1 calc GR . . . .
H42C H 0.7541 0.5165 0.2281 0.087 Uiso 1 1 calc GR . . . .
C46 C 0.5930(6) 0.6355(7) 0.3462(4) 0.057(3) Uani 1 1 d . . . . .
H46 H 0.6013 0.6802 0.3796 0.069 Uiso 1 1 calc R . . . .
C6 C 0.5076(6) 0.8953(8) 0.5745(6) 0.092(4) Uani 1 1 d . . . . .
H6A H 0.5183 0.8267 0.5768 0.139 Uiso 1 1 calc GR . . . .
H6B H 0.4689 0.9076 0.5407 0.139 Uiso 1 1 calc GR . . . .
H6C H 0.4871 0.9173 0.6152 0.139 Uiso 1 1 calc GR . . . .
C50 C 0.6262(6) 0.4990(6) 0.2946(4) 0.055(3) Uani 1 1 d . . . . .
H50 H 0.6572 0.4432 0.2917 0.066 Uiso 1 1 calc R . . . .
C9 C 0.7455(11) 1.0163(9) 0.4496(5) 0.141(7) Uani 1 1 d . . . . .
H9A H 0.7983 1.0038 0.4661 0.212 Uiso 1 1 calc GR . . . .
H9B H 0.7425 1.0817 0.4334 0.212 Uiso 1 1 calc GR . . . .
H9C H 0.7334 0.9715 0.4151 0.212 Uiso 1 1 calc GR . . . .
C22 C 0.5363(6) 0.7086(8) 0.7187(4) 0.066(3) Uani 1 1 d . . . . .
H22 H 0.5114 0.6484 0.7143 0.080 Uiso 1 1 calc R . . . .
C10 C 0.6048(9) 0.8673(8) 0.4483(6) 0.131(7) Uani 1 1 d . . . . .
H10A H 0.6516 0.8524 0.4239 0.196 Uiso 1 1 calc GR . . . .
H10B H 0.5659 0.8977 0.4204 0.196 Uiso 1 1 calc GR . . . .
H10C H 0.5831 0.8083 0.4657 0.196 Uiso 1 1 calc GR . . . .
C32 C 0.8453(6) 0.2788(6) 0.4426(4) 0.063(3) Uani 1 1 d . . . . .
H32A H 0.8645 0.2935 0.4001 0.094 Uiso 1 1 calc GR . . . .
H32B H 0.8283 0.2121 0.4441 0.094 Uiso 1 1 calc GR . . . .
H32C H 0.8872 0.2890 0.4741 0.094 Uiso 1 1 calc GR . . . .
C48 C 0.5211(7) 0.5913(9) 0.2529(5) 0.080(4) Uani 1 1 d . . . . .
H48 H 0.4807 0.6020 0.2224 0.096 Uiso 1 1 calc R . . . .
C30 C 0.7050(5) 0.3438(5) 0.4238(3) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.7178(8) 1.1560(6) 0.5687(5) 0.081(4) Uani 1 1 d . . . . .
H8A H 0.7193 1.1694 0.6144 0.121 Uiso 1 1 calc GR . . . .
H8B H 0.6876 1.2057 0.5467 0.121 Uiso 1 1 calc GR . . . .
H8C H 0.7711 1.1552 0.5525 0.121 Uiso 1 1 calc GR . . . .
C26 C 0.6500(5) 0.3980(5) 0.4597(3) 0.0346(18) Uani 1 1 d . . . . .
C19 C 0.8729(6) 0.7052(7) 0.6631(5) 0.071(3) Uani 1 1 d . . . . .
H19A H 0.8239 0.6721 0.6722 0.107 Uiso 1 1 calc GR . . . .
H19B H 0.9118 0.6901 0.6963 0.107 Uiso 1 1 calc GR . . . .
H19C H 0.8923 0.6843 0.6218 0.107 Uiso 1 1 calc GR . . . .
C29 C 0.7767(5) 0.3436(5) 0.4576(4) 0.041(2) Uani 1 1 d . . . . .
C11 C 0.8658(6) 0.9703(8) 0.6356(3) 0.056(3) Uani 1 1 d . . . . .
C38 C 0.8648(5) 0.4948(6) 0.3201(3) 0.040(2) Uani 1 1 d . . . . .
C43 C 0.8712(6) 0.4009(6) 0.2848(4) 0.060(3) Uani 1 1 d . . . . .
H43A H 0.8930 0.3523 0.3133 0.091 Uiso 1 1 calc GR . . . .
H43B H 0.9055 0.4090 0.2482 0.091 Uiso 1 1 calc GR . . . .
H43C H 0.8193 0.3809 0.2699 0.091 Uiso 1 1 calc GR . . . .
C13 C 0.8185(5) 0.8638(6) 0.7076(3) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.6159(6) 1.0257(6) 0.5920(4) 0.051(2) Uani 1 1 d . . . . .
C36 C 0.8398(5) 0.6516(6) 0.3393(3) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.7910(9) 1.0460(8) 0.7358(5) 0.103(5) Uani 1 1 d . . . . .
H17A H 0.8041 1.1075 0.7165 0.154 Uiso 1 1 calc GR . . . .
H17B H 0.8162 1.0414 0.7779 0.154 Uiso 1 1 calc GR . . . .
H17C H 0.7343 1.0411 0.7403 0.154 Uiso 1 1 calc GR . . . .
C28 C 0.7662(5) 0.3980(5) 0.5141(3) 0.0336(19) Uani 1 1 d . . . . .
C41 C 0.8073(6) 0.7540(6) 0.3319(4) 0.056(3) Uani 1 1 d . . . . .
H41A H 0.7506 0.7513 0.3248 0.084 Uiso 1 1 calc GR . . . .
H41B H 0.8318 0.7851 0.2955 0.084 Uiso 1 1 calc GR . . . .
H41C H 0.8188 0.7905 0.3706 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.8206(5) 0.9634(6) 0.6926(3) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.6795(6) 1.0592(6) 0.5570(4) 0.050(2) Uani 1 1 d . . . . .
C4 C 0.6859(7) 1.0032(7) 0.5036(4) 0.068(3) Uani 1 1 d . . . . .
C5 C 0.6261(7) 0.9344(7) 0.5023(4) 0.067(3) Uani 1 1 d . . . . .
C25 C 0.6102(6) 0.8791(7) 0.7289(4) 0.057(2) Uani 1 1 d . . . . .
H25 H 0.6366 0.9383 0.7336 0.068 Uiso 1 1 calc R . . . .
C34 C 0.5633(5) 0.4097(7) 0.4461(4) 0.061(3) Uani 1 1 d . . . . .
H34A H 0.5471 0.4743 0.4577 0.092 Uiso 1 1 calc GR . . . .
H34B H 0.5341 0.3631 0.4711 0.092 Uiso 1 1 calc GR . . . .
H34C H 0.5528 0.3992 0.4007 0.092 Uiso 1 1 calc GR . . . .
C39 C 0.9108(4) 0.5242(6) 0.3739(3) 0.0376(18) Uani 1 1 d . . . . .
C23 C 0.5150(6) 0.7703(9) 0.7659(5) 0.073(3) Uani 1 1 d . . . . .
H23 H 0.4754 0.7529 0.7948 0.088 Uiso 1 1 calc R . . . .
C37 C 0.8224(5) 0.5748(6) 0.2991(3) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.7883(6) 0.8204(7) 0.7694(4) 0.067(3) Uani 1 1 d . . . . .
H18A H 0.7556 0.8671 0.7911 0.101 Uiso 1 1 calc GR . . . .
H18B H 0.8327 0.8031 0.7970 0.101 Uiso 1 1 calc GR . . . .
H18C H 0.7575 0.7633 0.7596 0.101 Uiso 1 1 calc GR . . . .
C21 C 0.5948(5) 0.7357(7) 0.6773(3) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.6091 0.6925 0.6446 0.055 Uiso 1 1 calc R . . . .
C20 C 0.9459(6) 0.8567(10) 0.5635(4) 0.091(4) Uani 1 1 d . . . . .
H20A H 0.9414 0.7898 0.5504 0.137 Uiso 1 1 calc GR . . . .
H20B H 0.9992 0.8693 0.5788 0.137 Uiso 1 1 calc GR . . . .
H20C H 0.9340 0.8981 0.5270 0.137 Uiso 1 1 calc GR . . . .
C35 C 0.6498(5) 0.4835(6) 0.5706(3) 0.048(2) Uani 1 1 d . . . . .
H35A H 0.6901 0.5147 0.5969 0.071 Uiso 1 1 calc GR . . . .
H35B H 0.6206 0.4383 0.5967 0.071 Uiso 1 1 calc GR . . . .
H35C H 0.6140 0.5318 0.5533 0.071 Uiso 1 1 calc GR . . . .
C7 C 0.5809(7) 1.0805(7) 0.6484(5) 0.080(4) Uani 1 1 d . . . . .
H7A H 0.5558 1.1390 0.6328 0.119 Uiso 1 1 calc GR . . . .
H7B H 0.6226 1.0971 0.6788 0.119 Uiso 1 1 calc GR . . . .
H7C H 0.5421 1.0404 0.6694 0.119 Uiso 1 1 calc GR . . . .
C15 C 0.8880(5) 0.8769(8) 0.6168(4) 0.050(2) Uani 1 1 d . . . . .
C16 C 0.8993(8) 1.0615(8) 0.6080(5) 0.095(4) Uani 1 1 d . . . . .
H16A H 0.8919 1.0613 0.5617 0.143 Uiso 1 1 calc GR . . . .
H16B H 0.9552 1.0653 0.6183 0.143 Uiso 1 1 calc GR . . . .
H16C H 0.8725 1.1167 0.6261 0.143 Uiso 1 1 calc GR . . . .
C45 C 0.9392(5) 0.6839(6) 0.4316(4) 0.047(2) Uani 1 1 d . . . . .
H45A H 0.9088 0.7415 0.4401 0.070 Uiso 1 1 calc GR . . . .
H45B H 0.9897 0.7018 0.4137 0.070 Uiso 1 1 calc GR . . . .
H45C H 0.9478 0.6487 0.4713 0.070 Uiso 1 1 calc GR . . . .
C24 C 0.5511(6) 0.8573(8) 0.7712(4) 0.067(3) Uani 1 1 d . . . . .
H24 H 0.5361 0.9015 0.8030 0.080 Uiso 1 1 calc R . . . .
C33 C 0.6832(6) 0.2811(7) 0.3665(4) 0.064(3) Uani 1 1 d . . . . .
H33A H 0.6379 0.3085 0.3442 0.095 Uiso 1 1 calc GR . . . .
H33B H 0.6705 0.2167 0.3812 0.095 Uiso 1 1 calc GR . . . .
H33C H 0.7274 0.2781 0.3375 0.095 Uiso 1 1 calc GR . . . .
C47 C 0.5324(6) 0.6525(8) 0.3023(5) 0.075(3) Uani 1 1 d . . . . .
H47 H 0.4994 0.7064 0.3069 0.090 Uiso 1 1 calc R . . . .
C14 C 0.8589(5) 0.8112(6) 0.6618(4) 0.044(2) Uani 1 1 d . . . . .
C49 C 0.5691(6) 0.5141(8) 0.2482(4) 0.066(3) Uani 1 1 d . . . . .
H49 H 0.5636 0.4712 0.2135 0.079 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
Sm2 O4 2.417(5) . ?
Sm2 O3 2.489(4) . ?
Sm2 N2 2.590(6) . ?
Sm2 C27 2.736(7) . ?
Sm2 C40 2.725(8) . ?
Sm2 C30 2.750(8) . ?
Sm2 C26 2.754(7) . ?
Sm2 C29 2.720(7) . ?
Sm2 C38 2.789(8) . ?
Sm2 C36 2.743(8) . ?
Sm2 C28 2.692(7) . ?
Sm2 C39 2.740(8) . ?
Sm1 O2 2.482(5) . ?
Sm1 O1 2.428(5) . ?
Sm1 N1 2.563(7) . ?
Sm1 C1 2.757(9) . ?
Sm1 C11 2.751(8) . ?
Sm1 C13 2.762(6) . ?
Sm1 C12 2.769(6) . ?
Sm1 C3 2.736(8) . ?
Sm1 C4 2.667(8) . ?
Sm1 C5 2.706(7) . ?
Sm1 C15 2.731(8) . ?
Sm1 C14 2.752(8) . ?
S1 O2 1.465(5) . ?
S1 O4 1.461(5) . ?
S1 O1 1.486(5) . ?
S1 O3 1.468(5) . ?
N2 C46 1.334(11) . ?
N2 C50 1.328(9) . ?
N1 C25 1.348(10) . ?
N1 C21 1.331(10) . ?
C27 C26 1.402(9) . ?
C27 C28 1.388(11) . ?
C27 C35 1.521(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C31 C28 1.514(9) . ?
C40 C36 1.385(10) . ?
C40 C39 1.395(11) . ?
C40 C45 1.499(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C44 C39 1.501(11) . ?
C1 C6 1.479(15) . ?
C1 C2 1.393(12) . ?
C1 C5 1.448(15) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C42 C37 1.493(10) . ?
C46 H46 0.9400 . ?
C46 C47 1.386(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C50 H50 0.9400 . ?
C50 C49 1.372(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C9 C4 1.533(18) . ?
C22 H22 0.9400 . ?
C22 C23 1.355(14) . ?
C22 C21 1.376(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 C5 1.500(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C32 C29 1.506(12) . ?
C48 H48 0.9400 . ?
C48 C47 1.344(13) . ?
C48 C49 1.350(15) . ?
C30 C26 1.418(11) . ?
C30 C29 1.396(11) . ?
C30 C33 1.518(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C8 C3 1.511(12) . ?
C26 C34 1.501(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 C14 1.491(12) . ?
C29 C28 1.411(11) . ?
C11 C12 1.424(11) . ?
C11 C15 1.407(13) . ?
C11 C16 1.505(13) . ?
C38 C43 1.501(11) . ?
C38 C39 1.415(10) . ?
C38 C37 1.391(11) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C13 C12 1.419(11) . ?
C13 C18 1.515(11) . ?
C13 C14 1.389(11) . ?
C2 C3 1.390(13) . ?
C2 C7 1.526(13) . ?
C36 C41 1.532(11) . ?
C36 C37 1.384(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 C12 1.545(12) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C3 C4 1.361(12) . ?
C4 C5 1.392(14) . ?
C25 H25 0.9400 . ?
C25 C24 1.377(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C23 H23 0.9400 . ?
C23 C24 1.357(14) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C21 H21 0.9400 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 C15 1.519(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C15 C14 1.402(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C24 H24 0.9400 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C47 H47 0.9400 . ?
C49 H49 0.9400 . ?

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
O4 Sm2 O3 56.13(16) . . ?
O4 Sm2 N2 74.02(19) . . ?
O4 Sm2 C27 87.4(2) . . ?
O4 Sm2 C40 95.8(2) . . ?
O4 Sm2 C30 126.8(2) . . ?
O4 Sm2 C26 97.1(2) . . ?
O4 Sm2 C29 136.4(2) . . ?
O4 Sm2 C38 134.2(2) . . ?
O4 Sm2 C36 86.5(2) . . ?
O4 Sm2 C28 108.6(2) . . ?
O4 Sm2 C39 125.3(2) . . ?
O3 Sm2 N2 130.15(19) . . ?
O3 Sm2 C27 79.16(18) . . ?
O3 Sm2 C40 73.64(19) . . ?
O3 Sm2 C30 124.16(19) . . ?
O3 Sm2 C26 107.79(18) . . ?
O3 Sm2 C29 103.2(2) . . ?
O3 Sm2 C38 119.3(2) . . ?
O3 Sm2 C36 91.07(19) . . ?
O3 Sm2 C28 75.94(19) . . ?
O3 Sm2 C39 90.60(19) . . ?
N2 Sm2 C27 100.1(2) . . ?
N2 Sm2 C40 114.9(2) . . ?
N2 Sm2 C30 84.3(2) . . ?
N2 Sm2 C26 76.1(2) . . ?
N2 Sm2 C29 113.7(2) . . ?
N2 Sm2 C38 94.4(2) . . ?
N2 Sm2 C36 85.6(2) . . ?
N2 Sm2 C28 125.0(2) . . ?
N2 Sm2 C39 121.4(2) . . ?
C27 Sm2 C30 49.0(2) . . ?
C27 Sm2 C26 29.59(19) . . ?
C27 Sm2 C38 138.3(2) . . ?
C27 Sm2 C36 170.2(2) . . ?
C27 Sm2 C39 131.5(2) . . ?
C40 Sm2 C27 144.4(2) . . ?
C40 Sm2 C30 137.1(3) . . ?
C40 Sm2 C26 165.0(2) . . ?
C40 Sm2 C38 48.5(2) . . ?
C40 Sm2 C36 29.3(2) . . ?
C40 Sm2 C39 29.6(2) . . ?
C30 Sm2 C26 29.9(2) . . ?
C30 Sm2 C38 94.6(2) . . ?
C26 Sm2 C38 123.4(2) . . ?
C29 Sm2 C27 49.3(2) . . ?
C29 Sm2 C40 115.8(3) . . ?
C29 Sm2 C30 29.6(2) . . ?
C29 Sm2 C26 49.2(2) . . ?
C29 Sm2 C38 89.1(2) . . ?
C29 Sm2 C36 135.4(3) . . ?
C29 Sm2 C39 88.8(3) . . ?
C36 Sm2 C30 140.2(2) . . ?
C36 Sm2 C26 159.4(2) . . ?
C36 Sm2 C38 48.1(2) . . ?
C28 Sm2 C27 29.6(2) . . ?
C28 Sm2 C40 119.2(2) . . ?
C28 Sm2 C30 49.1(2) . . ?
C28 Sm2 C26 49.0(2) . . ?
C28 Sm2 C29 30.2(2) . . ?
C28 Sm2 C38 113.8(2) . . ?
C28 Sm2 C36 148.1(2) . . ?
C28 Sm2 C39 101.9(2) . . ?
C39 Sm2 C30 107.6(3) . . ?
C39 Sm2 C26 136.4(2) . . ?
C39 Sm2 C38 29.6(2) . . ?
C39 Sm2 C36 48.5(2) . . ?
O2 Sm1 N1 129.20(19) . . ?
O2 Sm1 C1 106.2(3) . . ?
O2 Sm1 C11 97.8(2) . . ?
O2 Sm1 C13 115.1(2) . . ?
O2 Sm1 C12 124.4(2) . . ?
O2 Sm1 C3 107.7(2) . . ?
O2 Sm1 C4 79.8(2) . . ?
O2 Sm1 C5 77.9(2) . . ?
O2 Sm1 C15 75.2(2) . . ?
O2 Sm1 C14 85.9(2) . . ?
O1 Sm1 O2 56.38(17) . . ?
O1 Sm1 N1 72.99(19) . . ?
O1 Sm1 C1 96.6(2) . . ?
O1 Sm1 C11 129.8(3) . . ?
O1 Sm1 C13 100.3(2) . . ?
O1 Sm1 C12 129.8(2) . . ?
O1 Sm1 C3 139.6(2) . . ?
O1 Sm1 C4 115.1(2) . . ?
O1 Sm1 C5 90.7(2) . . ?
O1 Sm1 C15 100.5(3) . . ?
O1 Sm1 C14 84.1(2) . . ?
N1 Sm1 C1 73.5(3) . . ?
N1 Sm1 C11 119.4(2) . . ?
N1 Sm1 C13 75.3(2) . . ?
N1 Sm1 C12 89.9(2) . . ?
N1 Sm1 C3 108.1(3) . . ?
N1 Sm1 C4 122.7(3) . . ?
N1 Sm1 C5 100.4(3) . . ?
N1 Sm1 C15 121.7(2) . . ?
N1 Sm1 C14 93.4(2) . . ?
C1 Sm1 C13 138.1(3) . . ?
C1 Sm1 C12 123.8(3) . . ?
C11 Sm1 C1 133.4(3) . . ?
C11 Sm1 C13 48.4(2) . . ?
C11 Sm1 C12 29.9(2) . . ?
C11 Sm1 C14 48.9(3) . . ?
C13 Sm1 C12 29.7(2) . . ?
C3 Sm1 C1 48.9(3) . . ?
C3 Sm1 C11 86.1(3) . . ?
C3 Sm1 C13 119.4(2) . . ?
C3 Sm1 C12 90.5(2) . . ?
C3 Sm1 C14 134.8(3) . . ?
C4 Sm1 C1 49.6(4) . . ?
C4 Sm1 C11 98.4(3) . . ?
C4 Sm1 C13 143.4(3) . . ?
C4 Sm1 C12 113.8(3) . . ?
C4 Sm1 C3 29.1(3) . . ?
C4 Sm1 C5 30.0(3) . . ?
C4 Sm1 C15 112.5(4) . . ?
C4 Sm1 C14 142.1(4) . . ?
C5 Sm1 C1 30.7(3) . . ?
C5 Sm1 C11 128.4(3) . . ?
C5 Sm1 C13 166.3(3) . . ?
C5 Sm1 C12 139.4(3) . . ?
C5 Sm1 C3 49.0(3) . . ?
C5 Sm1 C15 137.9(4) . . ?
C5 Sm1 C14 163.1(3) . . ?
C15 Sm1 C1 159.9(3) . . ?
C15 Sm1 C11 29.7(3) . . ?
C15 Sm1 C13 48.3(3) . . ?
C15 Sm1 C12 49.4(2) . . ?
C15 Sm1 C3 111.1(3) . . ?
C15 Sm1 C14 29.6(3) . . ?
C14 Sm1 C1 165.9(3) . . ?
C14 Sm1 C13 29.2(2) . . ?
C14 Sm1 C12 49.3(2) . . ?
Sm2 S1 Sm1 175.40(7) . . ?
O2 S1 Sm2 124.6(2) . . ?
O2 S1 Sm1 52.84(19) . . ?
O2 S1 O1 103.7(3) . . ?
O2 S1 O3 113.4(3) . . ?
O4 S1 Sm2 50.7(2) . . ?
O4 S1 Sm1 125.5(2) . . ?
O4 S1 O2 111.4(3) . . ?
O4 S1 O1 111.6(3) . . ?
O4 S1 O3 104.1(3) . . ?
O1 S1 Sm2 131.6(2) . . ?
O1 S1 Sm1 50.8(2) . . ?
O3 S1 Sm2 53.56(17) . . ?
O3 S1 Sm1 130.40(19) . . ?
O3 S1 O1 113.0(3) . . ?
S1 O2 Sm1 99.1(2) . . ?
S1 O4 Sm2 101.5(3) . . ?
S1 O1 Sm1 100.8(3) . . ?
S1 O3 Sm2 98.1(2) . . ?
C46 N2 Sm2 124.0(5) . . ?
C50 N2 Sm2 120.1(6) . . ?
C50 N2 C46 115.7(7) . . ?
C25 N1 Sm1 119.4(6) . . ?
C21 N1 Sm1 123.8(5) . . ?
C21 N1 C25 116.4(8) . . ?
C26 C27 Sm2 75.9(4) . . ?
C26 C27 C35 125.2(7) . . ?
C28 C27 Sm2 73.4(4) . . ?
C28 C27 C26 108.1(7) . . ?
C28 C27 C35 126.5(6) . . ?
C35 C27 Sm2 120.1(5) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
C36 C40 Sm2 76.1(5) . . ?
C36 C40 C39 108.2(6) . . ?
C36 C40 C45 126.7(7) . . ?
C39 C40 Sm2 75.8(4) . . ?
C39 C40 C45 124.7(7) . . ?
C45 C40 Sm2 120.6(5) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
C6 C1 Sm1 123.0(6) . . ?
C2 C1 Sm1 76.1(5) . . ?
C2 C1 C6 129.7(11) . . ?
C2 C1 C5 105.7(9) . . ?
C5 C1 Sm1 72.7(5) . . ?
C5 C1 C6 124.0(10) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
N2 C46 H46 118.5 . . ?
N2 C46 C47 122.9(8) . . ?
C47 C46 H46 118.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C50 H50 118.0 . . ?
N2 C50 C49 123.9(9) . . ?
C49 C50 H50 118.0 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 118.9(11) . . ?
C21 C22 H22 120.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
C47 C48 H48 120.7 . . ?
C47 C48 C49 118.5(8) . . ?
C49 C48 H48 120.7 . . ?
C26 C30 Sm2 75.2(4) . . ?
C26 C30 C33 124.3(8) . . ?
C29 C30 Sm2 74.0(5) . . ?
C29 C30 C26 108.1(7) . . ?
C29 C30 C33 126.5(8) . . ?
C33 C30 Sm2 126.2(5) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
C27 C26 Sm2 74.5(4) . . ?
C27 C26 C30 107.6(7) . . ?
C27 C26 C34 124.6(7) . . ?
C30 C26 Sm2 74.9(4) . . ?
C30 C26 C34 127.3(7) . . ?
C34 C26 Sm2 122.4(5) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
C32 C29 Sm2 125.9(6) . . ?
C30 C29 Sm2 76.4(4) . . ?
C30 C29 C32 124.5(8) . . ?
C30 C29 C28 107.4(8) . . ?
C28 C29 Sm2 73.8(4) . . ?
C28 C29 C32 126.7(7) . . ?
C12 C11 Sm1 75.8(5) . . ?
C12 C11 C16 125.8(10) . . ?
C15 C11 Sm1 74.3(5) . . ?
C15 C11 C12 108.6(8) . . ?
C15 C11 C16 124.4(9) . . ?
C16 C11 Sm1 126.1(6) . . ?
C43 C38 Sm2 124.6(6) . . ?
C39 C38 Sm2 73.3(4) . . ?
C39 C38 C43 126.5(8) . . ?
C37 C38 Sm2 76.2(5) . . ?
C37 C38 C43 125.4(7) . . ?
C37 C38 C39 107.2(7) . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C12 C13 Sm1 75.4(4) . . ?
C12 C13 C18 125.7(8) . . ?
C18 C13 Sm1 123.8(6) . . ?
C14 C13 Sm1 75.0(4) . . ?
C14 C13 C12 110.3(7) . . ?
C14 C13 C18 123.4(8) . . ?
C1 C2 Sm1 74.7(5) . . ?
C1 C2 C7 125.9(10) . . ?
C3 C2 Sm1 73.9(5) . . ?
C3 C2 C1 109.7(9) . . ?
C3 C2 C7 123.3(9) . . ?
C7 C2 Sm1 127.6(5) . . ?
C40 C36 Sm2 74.6(4) . . ?
C40 C36 C41 126.0(7) . . ?
C41 C36 Sm2 116.9(6) . . ?
C37 C36 Sm2 78.0(5) . . ?
C37 C36 C40 108.4(7) . . ?
C37 C36 C41 125.5(7) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
C27 C28 Sm2 77.0(4) . . ?
C27 C28 C31 127.0(7) . . ?
C27 C28 C29 108.8(6) . . ?
C31 C28 Sm2 120.9(5) . . ?
C29 C28 Sm2 76.0(4) . . ?
C29 C28 C31 123.6(8) . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C11 C12 Sm1 74.3(4) . . ?
C11 C12 C17 128.2(9) . . ?
C13 C12 Sm1 74.8(4) . . ?
C13 C12 C11 105.3(8) . . ?
C13 C12 C17 125.9(8) . . ?
C17 C12 Sm1 122.9(6) . . ?
C8 C3 Sm1 128.9(6) . . ?
C2 C3 Sm1 76.9(5) . . ?
C2 C3 C8 123.2(9) . . ?
C4 C3 Sm1 72.6(5) . . ?
C4 C3 C8 126.9(10) . . ?
C4 C3 C2 107.9(9) . . ?
C9 C4 Sm1 115.6(8) . . ?
C3 C4 Sm1 78.3(5) . . ?
C3 C4 C9 126.3(11) . . ?
C3 C4 C5 110.0(10) . . ?
C5 C4 Sm1 76.6(5) . . ?
C5 C4 C9 123.6(10) . . ?
C1 C5 Sm1 76.6(4) . . ?
C1 C5 C10 125.5(12) . . ?
C10 C5 Sm1 121.2(6) . . ?
C4 C5 Sm1 73.4(5) . . ?
C4 C5 C1 106.6(8) . . ?
C4 C5 C10 127.5(12) . . ?
N1 C25 H25 118.4 . . ?
N1 C25 C24 123.3(10) . . ?
C24 C25 H25 118.4 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C39 Sm2 74.6(4) . . ?
C40 C39 C44 125.3(7) . . ?
C40 C39 C38 107.6(7) . . ?
C44 C39 Sm2 120.5(5) . . ?
C38 C39 Sm2 77.1(5) . . ?
C38 C39 C44 126.7(8) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(10) . . ?
C24 C23 H23 120.1 . . ?
C42 C37 Sm2 127.6(6) . . ?
C38 C37 Sm2 75.0(4) . . ?
C38 C37 C42 122.9(8) . . ?
C36 C37 Sm2 73.2(4) . . ?
C36 C37 C42 127.4(8) . . ?
C36 C37 C38 108.6(6) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C21 C22 123.3(9) . . ?
N1 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C15 Sm1 75.9(5) . . ?
C11 C15 C20 123.5(10) . . ?
C20 C15 Sm1 122.6(5) . . ?
C14 C15 Sm1 76.0(5) . . ?
C14 C15 C11 108.4(8) . . ?
C14 C15 C20 127.3(10) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C25 C24 H24 120.8 . . ?
C23 C24 C25 118.4(9) . . ?
C23 C24 H24 120.8 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.6(10) . . ?
C48 C47 H47 120.2 . . ?
C19 C14 Sm1 118.8(5) . . ?
C13 C14 Sm1 75.8(4) . . ?
C13 C14 C19 125.9(9) . . ?
C13 C14 C15 107.4(8) . . ?
C15 C14 Sm1 74.3(5) . . ?
C15 C14 C19 126.7(9) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.3(9) . . ?
C48 C49 H49 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm2 S1 O2 Sm1 175.26(9) . . . . ?
Sm2 S1 O1 Sm1 -174.86(10) . . . . ?
Sm2 N2 C46 C47 175.5(8) . . . . ?
Sm2 N2 C50 C49 -173.0(8) . . . . ?
Sm2 C27 C26 C30 68.2(5) . . . . ?
Sm2 C27 C26 C34 -119.0(8) . . . . ?
Sm2 C27 C28 C31 119.0(8) . . . . ?
Sm2 C27 C28 C29 -70.1(5) . . . . ?
Sm2 C40 C36 C41 112.3(8) . . . . ?
Sm2 C40 C36 C37 -71.4(6) . . . . ?
Sm2 C40 C39 C44 -116.8(7) . . . . ?
Sm2 C40 C39 C38 70.7(5) . . . . ?
Sm2 C30 C26 C27 -67.9(5) . . . . ?
Sm2 C30 C26 C34 119.5(8) . . . . ?
Sm2 C30 C29 C32 -124.4(8) . . . . ?
Sm2 C30 C29 C28 67.9(5) . . . . ?
Sm2 C29 C28 C27 70.7(5) . . . . ?
Sm2 C29 C28 C31 -118.0(7) . . . . ?
Sm2 C38 C39 C40 -69.0(5) . . . . ?
Sm2 C38 C39 C44 118.6(8) . . . . ?
Sm2 C38 C37 C42 -125.3(8) . . . . ?
Sm2 C38 C37 C36 66.0(6) . . . . ?
Sm2 C36 C37 C42 124.8(8) . . . . ?
Sm2 C36 C37 C38 -67.2(6) . . . . ?
Sm1 S1 O4 Sm2 176.75(9) . . . . ?
Sm1 S1 O3 Sm2 -177.02(11) . . . . ?
Sm1 N1 C25 C24 171.0(7) . . . . ?
Sm1 N1 C21 C22 -171.9(6) . . . . ?
Sm1 C1 C2 C3 66.2(6) . . . . ?
Sm1 C1 C2 C7 -125.7(8) . . . . ?
Sm1 C1 C5 C10 118.9(8) . . . . ?
Sm1 C1 C5 C4 -67.8(6) . . . . ?
Sm1 C11 C12 C13 69.0(5) . . . . ?
Sm1 C11 C12 C17 -119.9(9) . . . . ?
Sm1 C11 C15 C20 120.0(7) . . . . ?
Sm1 C11 C15 C14 -69.8(6) . . . . ?
Sm1 C13 C12 C11 -68.6(5) . . . . ?
Sm1 C13 C12 C17 120.0(9) . . . . ?
Sm1 C13 C14 C19 -115.5(8) . . . . ?
Sm1 C13 C14 C15 68.2(5) . . . . ?
Sm1 C2 C3 C8 -128.3(8) . . . . ?
Sm1 C2 C3 C4 66.6(6) . . . . ?
Sm1 C3 C4 C9 -113.3(11) . . . . ?
Sm1 C3 C4 C5 70.8(6) . . . . ?
Sm1 C4 C5 C1 70.0(6) . . . . ?
Sm1 C4 C5 C10 -116.9(9) . . . . ?
Sm1 C15 C14 C19 114.6(8) . . . . ?
Sm1 C15 C14 C13 -69.2(5) . . . . ?
O2 S1 O4 Sm2 117.9(3) . . . . ?
O2 S1 O1 Sm1 1.1(3) . . . . ?
O2 S1 O3 Sm2 -116.8(2) . . . . ?
O4 S1 O2 Sm1 119.1(3) . . . . ?
O4 S1 O1 Sm1 -118.9(3) . . . . ?
O4 S1 O3 Sm2 4.4(3) . . . . ?
O1 S1 O2 Sm1 -1.1(3) . . . . ?
O1 S1 O4 Sm2 -126.7(3) . . . . ?
O1 S1 O3 Sm2 125.6(3) . . . . ?
O3 S1 O2 Sm1 -123.9(2) . . . . ?
O3 S1 O4 Sm2 -4.6(3) . . . . ?
O3 S1 O1 Sm1 124.2(3) . . . . ?
N2 C46 C47 C48 -2.2(17) . . . . ?
N2 C50 C49 C48 -3.2(16) . . . . ?
N1 C25 C24 C23 2.4(14) . . . . ?
C40 C36 C37 Sm2 69.1(5) . . . . ?
C40 C36 C37 C42 -166.2(8) . . . . ?
C40 C36 C37 C38 1.9(9) . . . . ?
C1 C2 C3 Sm1 -66.8(6) . . . . ?
C1 C2 C3 C8 165.0(8) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C46 N2 C50 C49 1.7(14) . . . . ?
C6 C1 C2 Sm1 121.6(9) . . . . ?
C6 C1 C2 C3 -172.2(8) . . . . ?
C6 C1 C2 C7 -4.1(14) . . . . ?
C6 C1 C5 Sm1 -118.6(8) . . . . ?
C6 C1 C5 C10 0.3(13) . . . . ?
C6 C1 C5 C4 173.6(8) . . . . ?
C50 N2 C46 C47 1.0(14) . . . . ?
C9 C4 C5 Sm1 112.0(10) . . . . ?
C9 C4 C5 C1 -177.9(9) . . . . ?
C9 C4 C5 C10 -4.8(15) . . . . ?
C22 C23 C24 C25 -1.6(15) . . . . ?
C32 C29 C28 Sm2 123.0(8) . . . . ?
C32 C29 C28 C27 -166.3(8) . . . . ?
C32 C29 C28 C31 5.0(13) . . . . ?
C30 C29 C28 Sm2 -69.6(5) . . . . ?
C30 C29 C28 C27 1.1(9) . . . . ?
C30 C29 C28 C31 172.4(7) . . . . ?
C8 C3 C4 Sm1 126.1(9) . . . . ?
C8 C3 C4 C9 12.8(16) . . . . ?
C8 C3 C4 C5 -163.1(9) . . . . ?
C26 C27 C28 Sm2 68.6(5) . . . . ?
C26 C27 C28 C31 -172.4(7) . . . . ?
C26 C27 C28 C29 -1.4(8) . . . . ?
C26 C30 C29 Sm2 -68.1(5) . . . . ?
C26 C30 C29 C32 167.5(7) . . . . ?
C26 C30 C29 C28 -0.3(9) . . . . ?
C29 C30 C26 Sm2 67.3(6) . . . . ?
C29 C30 C26 C27 -0.6(9) . . . . ?
C29 C30 C26 C34 -173.2(8) . . . . ?
C11 C15 C14 Sm1 69.7(6) . . . . ?
C11 C15 C14 C19 -175.7(7) . . . . ?
C11 C15 C14 C13 0.5(9) . . . . ?
C43 C38 C39 Sm2 -121.0(8) . . . . ?
C43 C38 C39 C40 170.0(8) . . . . ?
C43 C38 C39 C44 -2.4(13) . . . . ?
C43 C38 C37 Sm2 122.8(9) . . . . ?
C43 C38 C37 C42 -2.5(14) . . . . ?
C43 C38 C37 C36 -171.2(8) . . . . ?
C2 C1 C5 Sm1 69.6(5) . . . . ?
C2 C1 C5 C10 -171.6(8) . . . . ?
C2 C1 C5 C4 1.7(9) . . . . ?
C2 C3 C4 Sm1 -69.5(6) . . . . ?
C2 C3 C4 C9 177.2(10) . . . . ?
C2 C3 C4 C5 1.3(10) . . . . ?
C36 C40 C39 Sm2 -69.9(5) . . . . ?
C36 C40 C39 C44 173.4(7) . . . . ?
C36 C40 C39 C38 0.9(9) . . . . ?
C28 C27 C26 Sm2 -67.0(5) . . . . ?
C28 C27 C26 C30 1.3(8) . . . . ?
C28 C27 C26 C34 174.1(7) . . . . ?
C41 C36 C37 Sm2 -114.5(8) . . . . ?
C41 C36 C37 C42 10.2(14) . . . . ?
C41 C36 C37 C38 178.2(8) . . . . ?
C12 C11 C15 Sm1 68.7(6) . . . . ?
C12 C11 C15 C20 -171.4(7) . . . . ?
C12 C11 C15 C14 -1.1(9) . . . . ?
C12 C13 C14 Sm1 -67.9(5) . . . . ?
C12 C13 C14 C19 176.6(7) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C3 C4 C5 Sm1 -71.9(6) . . . . ?
C3 C4 C5 C1 -1.9(10) . . . . ?
C3 C4 C5 C10 171.2(8) . . . . ?
C5 C1 C2 Sm1 -67.2(6) . . . . ?
C5 C1 C2 C3 -1.0(9) . . . . ?
C5 C1 C2 C7 167.2(8) . . . . ?
C25 N1 C21 C22 0.5(11) . . . . ?
C39 C40 C36 Sm2 69.7(5) . . . . ?
C39 C40 C36 C41 -178.0(8) . . . . ?
C39 C40 C36 C37 -1.7(9) . . . . ?
C39 C38 C37 Sm2 -67.3(5) . . . . ?
C39 C38 C37 C42 167.4(7) . . . . ?
C39 C38 C37 C36 -1.3(9) . . . . ?
C23 C22 C21 N1 0.1(13) . . . . ?
C37 C38 C39 Sm2 69.3(6) . . . . ?
C37 C38 C39 C40 0.3(9) . . . . ?
C37 C38 C39 C44 -172.1(8) . . . . ?
C18 C13 C12 Sm1 -121.4(8) . . . . ?
C18 C13 C12 C11 169.9(7) . . . . ?
C18 C13 C12 C17 -1.5(13) . . . . ?
C18 C13 C14 Sm1 120.9(7) . . . . ?
C18 C13 C14 C19 5.4(13) . . . . ?
C18 C13 C14 C15 -170.9(7) . . . . ?
C21 N1 C25 C24 -1.8(12) . . . . ?
C21 C22 C23 C24 0.4(15) . . . . ?
C20 C15 C14 Sm1 -120.5(8) . . . . ?
C20 C15 C14 C19 -5.9(13) . . . . ?
C20 C15 C14 C13 170.3(7) . . . . ?
C35 C27 C26 Sm2 117.1(7) . . . . ?
C35 C27 C26 C30 -174.7(7) . . . . ?
C35 C27 C26 C34 -1.9(12) . . . . ?
C35 C27 C28 Sm2 -115.5(8) . . . . ?
C35 C27 C28 C31 3.5(13) . . . . ?
C35 C27 C28 C29 174.4(7) . . . . ?
C7 C2 C3 Sm1 124.8(8) . . . . ?
C7 C2 C3 C8 -3.5(13) . . . . ?
C7 C2 C3 C4 -168.7(8) . . . . ?
C15 C11 C12 Sm1 -67.7(5) . . . . ?
C15 C11 C12 C13 1.3(8) . . . . ?
C15 C11 C12 C17 172.4(8) . . . . ?
C16 C11 C12 Sm1 124.5(9) . . . . ?
C16 C11 C12 C13 -166.5(9) . . . . ?
C16 C11 C12 C17 4.6(14) . . . . ?
C16 C11 C15 Sm1 -123.3(8) . . . . ?
C16 C11 C15 C20 -3.3(12) . . . . ?
C16 C11 C15 C14 166.9(8) . . . . ?
C45 C40 C36 Sm2 -118.0(7) . . . . ?
C45 C40 C36 C41 -5.7(13) . . . . ?
C45 C40 C36 C37 170.6(7) . . . . ?
C45 C40 C39 Sm2 117.7(7) . . . . ?
C45 C40 C39 C44 0.9(12) . . . . ?
C45 C40 C39 C38 -171.6(7) . . . . ?
C33 C30 C26 Sm2 -124.1(7) . . . . ?
C33 C30 C26 C27 168.0(7) . . . . ?
C33 C30 C26 C34 -4.6(12) . . . . ?
C33 C30 C29 Sm2 123.6(8) . . . . ?
C33 C30 C29 C32 -0.8(13) . . . . ?
C33 C30 C29 C28 -168.6(7) . . . . ?
C47 C48 C49 C50 1.9(17) . . . . ?
C14 C13 C12 Sm1 67.6(5) . . . . ?
C14 C13 C12 C11 -1.0(8) . . . . ?
C14 C13 C12 C17 -172.4(8) . . . . ?
C49 C48 C47 C46 0.7(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_7
_database_code_depnum_ccdc_archive 'CCDC 1441612'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2015-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H70 O4 Sm2, 2(C7 H8)'
_chemical_formula_sum            'C68 H86 O4 Sm2'
_chemical_formula_weight         1268.06
_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'
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'

_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                   10.561(2)
_cell_length_b                   10.700(2)
_cell_length_c                   15.035(3)
_cell_angle_alpha                110.25(3)
_cell_angle_beta                 97.77(3)
_cell_angle_gamma                98.73(3)
_cell_volume                     1542.9(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    30792
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      1.99
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.7587
_exptl_absorpt_correction_T_min  0.4933
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   "STOE X-RED & X-SHAPE'"
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.289
_exptl_crystal_size_min          0.154
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26833
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5171
_reflns_number_total             6049
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      0.985
_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)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0812
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C34(0.5) H34(0.5) C29(0.5)
 C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5) C33(0.5) H33(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C38(0.5) H38(0.5) C37(0.5) H37(0.5)
 C36(0.5) C41(0.5) H41(0.5) C40(0.5) H40(0.5) C39(0.5) H39(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C6(H6), C34(H34), C30(H30), C31(H31),
 C32(H32), C33(H33), C38(H38), C37(H37), C41(H41), C40(H40), C39(H39)
3.b Fitted hexagon refined as free rotating group:
 C34(C29,C30,C31,C32,C33), C38(C37,C36,C41,C40,C39)
3.c Cp* refined as free rotating group:
 C18(C19,C20,C21,C22,C23,C24,C25,C26,C27)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C13(H13A,
 H13B,H13C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C),
 C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_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
Sm1 Sm 0.56616(2) 0.64130(2) 0.69812(2) 0.03368(7) Uani 1 1 d . . . . .
O1 O 0.4258(3) 0.6614(3) 0.57341(19) 0.0434(6) Uani 1 1 d . . . . .
O2 O 0.3613(3) 0.5184(3) 0.4198(2) 0.0456(7) Uani 1 1 d . . . . .
C1 C 0.3542(4) 0.6212(4) 0.4905(3) 0.0377(8) Uani 1 1 d . . . . .
C2 C 0.2550(4) 0.7012(4) 0.4751(3) 0.0365(8) Uani 1 1 d . . . . .
C3 C 0.1609(5) 0.6516(5) 0.3899(3) 0.0548(11) Uani 1 1 d . . . . .
H3 H 0.1578 0.5649 0.3420 0.066 Uiso 1 1 calc R . . . .
C4 C 0.0713(5) 0.7285(6) 0.3746(4) 0.0653(14) Uani 1 1 d . . . . .
H4 H 0.0066 0.6937 0.3166 0.078 Uiso 1 1 calc R . . . .
C5 C 0.0762(5) 0.8541(6) 0.4428(4) 0.0652(14) Uani 1 1 d . . . . .
H5 H 0.0161 0.9072 0.4315 0.078 Uiso 1 1 calc R . . . .
C7 C 0.2564(4) 0.8274(5) 0.5443(3) 0.0503(10) Uani 1 1 d . . . . .
H7 H 0.3187 0.8618 0.6036 0.060 Uiso 1 1 calc R . . . .
C8 C 0.6530(4) 0.9149(4) 0.7899(3) 0.0475(10) Uani 1 1 d . . . . .
C11 C 0.8095(4) 0.7926(5) 0.8028(3) 0.0512(10) Uani 1 1 d . . . . .
C10 C 0.8000(4) 0.8053(5) 0.7115(3) 0.0490(10) Uani 1 1 d . . . . .
C9 C 0.7025(4) 0.8818(4) 0.7035(3) 0.0456(9) Uani 1 1 d . . . . .
C12 C 0.7213(5) 0.8631(5) 0.8521(3) 0.0514(10) Uani 1 1 d . . . . .
C6 C 0.1677(5) 0.9035(6) 0.5275(4) 0.0649(13) Uani 1 1 d . . . . .
H6 H 0.1702 0.9904 0.5749 0.078 Uiso 1 1 calc R . . . .
C14 C 0.6676(5) 0.9332(5) 0.6243(3) 0.0607(12) Uani 1 1 d . . . . .
H14A H 0.7136 0.8952 0.5720 0.091 Uiso 1 1 calc GR . . . .
H14B H 0.6935 1.0330 0.6501 0.091 Uiso 1 1 calc GR . . . .
H14C H 0.5730 0.9051 0.5990 0.091 Uiso 1 1 calc GR . . . .
C18 C 0.3640(2) 0.4418(2) 0.68520(15) 0.0561(12) Uani 1 1 d . . . . .
C19 C 0.3333(2) 0.5627(2) 0.74683(17) 0.0533(11) Uani 1 1 d G . . . .
C20 C 0.4242(3) 0.6121(2) 0.83634(15) 0.0628(13) Uani 1 1 d G . . . .
C21 C 0.5111(2) 0.5217(3) 0.83004(17) 0.0688(15) Uani 1 1 d G . . . .
C22 C 0.4739(3) 0.4164(2) 0.7366(2) 0.0657(15) Uani 1 1 d G . . . .
C23 C 0.2924(4) 0.3554(4) 0.58297(17) 0.119(3) Uani 1 1 d G . . . .
H23A H 0.2060 0.3767 0.5720 0.179 Uiso 1 1 calc GR . . . .
H23B H 0.2821 0.2587 0.5733 0.179 Uiso 1 1 calc GR . . . .
H23C H 0.3426 0.3747 0.5372 0.179 Uiso 1 1 calc GR . . . .
C24 C 0.2233(3) 0.6274(4) 0.7216(3) 0.108(3) Uani 1 1 d G . . . .
H24A H 0.2555 0.7260 0.7430 0.162 Uiso 1 1 calc GR . . . .
H24B H 0.1522 0.6093 0.7541 0.162 Uiso 1 1 calc GR . . . .
H24C H 0.1907 0.5888 0.6514 0.162 Uiso 1 1 calc GR . . . .
C25 C 0.4278(4) 0.7384(3) 0.9230(2) 0.151(4) Uani 1 1 d G . . . .
H25A H 0.4956 0.8132 0.9248 0.227 Uiso 1 1 calc GR . . . .
H25B H 0.4474 0.7201 0.9823 0.227 Uiso 1 1 calc GR . . . .
H25C H 0.3426 0.7640 0.9181 0.227 Uiso 1 1 calc GR . . . .
C26 C 0.6233(3) 0.5351(5) 0.9088(3) 0.163(5) Uani 1 1 d G . . . .
H26A H 0.6178 0.4484 0.9181 0.245 Uiso 1 1 calc GR . . . .
H26B H 0.6186 0.6069 0.9693 0.245 Uiso 1 1 calc GR . . . .
H26C H 0.7063 0.5587 0.8901 0.245 Uiso 1 1 calc GR . . . .
C27 C 0.5396(4) 0.2984(3) 0.6987(3) 0.155(5) Uani 1 1 d G . . . .
H27A H 0.5769 0.3043 0.6436 0.233 Uiso 1 1 calc GR . . . .
H27B H 0.4751 0.2124 0.6777 0.233 Uiso 1 1 calc GR . . . .
H27C H 0.6095 0.3017 0.7500 0.233 Uiso 1 1 calc GR . . . .
C15 C 0.8899(5) 0.7599(6) 0.6432(4) 0.0672(14) Uani 1 1 d . . . . .
H15A H 0.8675 0.6603 0.6113 0.101 Uiso 1 1 calc GR . . . .
H15B H 0.9806 0.7888 0.6793 0.101 Uiso 1 1 calc GR . . . .
H15C H 0.8804 0.8008 0.5942 0.101 Uiso 1 1 calc GR . . . .
C13 C 0.5529(5) 1.0015(6) 0.8142(4) 0.0651(13) Uani 1 1 d . . . . .
H13A H 0.4884 0.9830 0.7554 0.098 Uiso 1 1 calc GR . . . .
H13B H 0.5966 1.0981 0.8412 0.098 Uiso 1 1 calc GR . . . .
H13C H 0.5087 0.9796 0.8619 0.098 Uiso 1 1 calc GR . . . .
C17 C 0.7233(6) 0.9028(6) 0.9591(3) 0.0756(16) Uani 1 1 d . . . . .
H17A H 0.6495 0.9458 0.9751 0.113 Uiso 1 1 calc GR . . . .
H17B H 0.8055 0.9672 0.9961 0.113 Uiso 1 1 calc GR . . . .
H17C H 0.7163 0.8212 0.9753 0.113 Uiso 1 1 calc GR . . . .
C16 C 0.9108(5) 0.7324(7) 0.8462(4) 0.0750(16) Uani 1 1 d . . . . .
H16A H 0.9954 0.7971 0.8686 0.112 Uiso 1 1 calc GR . . . .
H16B H 0.9190 0.6471 0.7971 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.8836 0.7141 0.9010 0.112 Uiso 1 1 calc GR . . . .
C28 C 1.2334(15) 1.1117(17) 0.7988(11) 0.094(4) Uiso 0.5 1 d . . P A 2
H28A H 1.1843 1.0175 0.7643 0.141 Uiso 0.5 1 calc GR . P A 2
H28B H 1.2947 1.1172 0.8558 0.141 Uiso 0.5 1 calc GR . P A 2
H28C H 1.2821 1.1406 0.7557 0.141 Uiso 0.5 1 calc GR . P A 2
C34 C 1.1701(6) 1.3439(7) 0.8527(6) 0.054(2) Uiso 0.5 1 d . . P A 2
H34 H 1.2528 1.3855 0.8465 0.064 Uiso 0.5 1 calc R . P A 2
C29 C 1.1394(6) 1.2041(7) 0.8305(5) 0.067(3) Uiso 0.5 1 d G . P A 2
C30 C 1.0184(7) 1.1431(6) 0.8396(6) 0.060(3) Uiso 0.5 1 d G . P A 2
H30 H 0.9973 1.0476 0.8244 0.072 Uiso 0.5 1 calc R . P A 2
C31 C 0.9282(6) 1.2220(9) 0.8709(7) 0.097(4) Uiso 0.5 1 d G . P A 2
H31 H 0.8455 1.1804 0.8771 0.117 Uiso 0.5 1 calc R . P A 2
C32 C 0.9590(8) 1.3618(9) 0.8931(8) 0.100(4) Uiso 0.5 1 d G . P A 2
H32 H 0.8973 1.4158 0.9145 0.120 Uiso 0.5 1 calc R . P A 2
C33 C 1.0799(9) 1.4228(6) 0.8840(7) 0.089(4) Uiso 0.5 1 d G . P A 2
H33 H 1.1010 1.5183 0.8992 0.107 Uiso 0.5 1 calc R . P A 2
C35 C 0.8843(19) 1.262(2) 0.8989(15) 0.132(6) Uiso 0.5 1 d . . P B 1
H35A H 0.8901 1.3611 0.9258 0.197 Uiso 0.5 1 calc GR . P B 1
H35B H 0.8714 1.2249 0.9488 0.197 Uiso 0.5 1 calc GR . P B 1
H35C H 0.8103 1.2196 0.8438 0.197 Uiso 0.5 1 calc GR . P B 1
C38 C 1.2205(7) 1.3218(8) 0.8446(7) 0.074(3) Uiso 0.5 1 d . . P B 1
H38 H 1.2858 1.3967 0.8492 0.089 Uiso 0.5 1 calc R . P B 1
C37 C 1.1032(8) 1.3439(7) 0.8728(7) 0.080(3) Uiso 0.5 1 d G . P B 1
H37 H 1.0883 1.4338 0.8967 0.096 Uiso 0.5 1 calc R . P B 1
C36 C 1.0078(7) 1.2343(9) 0.8660(7) 0.079(3) Uiso 0.5 1 d G . P B 1
C41 C 1.0296(8) 1.1027(8) 0.8311(7) 0.086(4) Uiso 0.5 1 d G . P B 1
H41 H 0.9643 1.0279 0.8265 0.103 Uiso 0.5 1 calc R . P B 1
C40 C 1.1469(9) 1.0806(7) 0.8029(7) 0.089(4) Uiso 0.5 1 d G . P B 1
H40 H 1.1618 0.9907 0.7790 0.107 Uiso 0.5 1 calc R . P B 1
C39 C 1.2424(7) 1.1902(9) 0.8097(7) 0.084(4) Uiso 0.5 1 d G . P B 1
H39 H 1.3225 1.1751 0.7904 0.101 Uiso 0.5 1 calc R . P B 1


_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 O1 2.320(3) . ?
Sm1 O2 2.306(3) 2_666 ?
Sm1 C8 2.714(4) . ?
Sm1 C11 2.754(5) . ?
Sm1 C10 2.744(4) . ?
Sm1 C9 2.720(4) . ?
Sm1 C12 2.769(5) . ?
Sm1 C18 2.715(2) . ?
Sm1 C19 2.753(2) . ?
Sm1 C20 2.796(2) . ?
Sm1 C21 2.785(2) . ?
Sm1 C22 2.735(2) . ?
O1 C1 1.259(5) . ?
O2 Sm1 2.306(3) 2_666 ?
O2 C1 1.259(5) . ?
C1 Sm1 3.534(4) 2_666 ?
C1 C2 1.492(5) . ?
C2 C3 1.391(6) . ?
C2 C7 1.387(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.384(6) . ?
C8 C9 1.417(6) . ?
C8 C12 1.415(6) . ?
C8 C13 1.508(6) . ?
C11 C10 1.416(6) . ?
C11 C12 1.414(7) . ?
C11 C16 1.516(7) . ?
C10 C9 1.427(6) . ?
C10 C15 1.501(6) . ?
C9 C14 1.501(6) . ?
C12 C17 1.511(6) . ?
C6 H6 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C18 C19 1.4200 . ?
C18 C22 1.4200 . ?
C18 C23 1.5095 . ?
C19 C20 1.4200 . ?
C19 C24 1.5095 . ?
C20 C21 1.4200 . ?
C20 C25 1.5095 . ?
C21 C22 1.4200 . ?
C21 C26 1.5095 . ?
C22 C27 1.5095 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.513(15) . ?
C34 H34 0.9500 . ?
C34 C29 1.3900 . ?
C34 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.49(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C38 C39 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C39 1.3900 . ?
C39 H39 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 C8 93.45(12) . . ?
O1 Sm1 C11 131.45(13) . . ?
O1 Sm1 C10 104.15(12) . . ?
O1 Sm1 C9 82.29(12) . . ?
O1 Sm1 C12 123.33(13) . . ?
O1 Sm1 C18 83.55(9) . . ?
O1 Sm1 C19 81.85(9) . . ?
O1 Sm1 C20 108.74(9) . . ?
O1 Sm1 C21 129.72(9) . . ?
O1 Sm1 C22 112.26(10) . . ?
O2 Sm1 O1 87.08(10) 2_666 . ?
O2 Sm1 C8 131.66(12) 2_666 . ?
O2 Sm1 C11 96.61(13) 2_666 . ?
O2 Sm1 C10 83.28(12) 2_666 . ?
O2 Sm1 C9 102.88(12) 2_666 . ?
O2 Sm1 C12 126.26(13) 2_666 . ?
O2 Sm1 C18 88.78(9) 2_666 . ?
O2 Sm1 C19 118.56(10) 2_666 . ?
O2 Sm1 C20 130.53(9) 2_666 . ?
O2 Sm1 C21 105.67(10) 2_666 . ?
O2 Sm1 C22 81.45(9) 2_666 . ?
C8 Sm1 C11 49.45(14) . . ?
C8 Sm1 C10 49.74(13) . . ?
C8 Sm1 C9 30.24(13) . . ?
C8 Sm1 C12 29.88(14) . . ?
C8 Sm1 C18 139.37(11) . . ?
C8 Sm1 C19 109.30(11) . . ?
C8 Sm1 C20 94.90(11) . . ?
C8 Sm1 C21 110.49(11) . . ?
C8 Sm1 C22 140.18(11) . . ?
C11 Sm1 C12 29.67(14) . . ?
C11 Sm1 C20 105.05(11) . . ?
C11 Sm1 C21 95.89(11) . . ?
C10 Sm1 C11 29.86(13) . . ?
C10 Sm1 C12 49.20(13) . . ?
C10 Sm1 C19 157.89(11) . . ?
C10 Sm1 C20 132.81(11) . . ?
C10 Sm1 C21 125.28(11) . . ?
C9 Sm1 C11 49.60(14) . . ?
C9 Sm1 C10 30.27(14) . . ?
C9 Sm1 C12 49.45(13) . . ?
C9 Sm1 C19 134.47(11) . . ?
C9 Sm1 C20 125.11(10) . . ?
C9 Sm1 C21 137.40(10) . . ?
C9 Sm1 C22 165.17(11) . . ?
C12 Sm1 C20 84.21(11) . . ?
C12 Sm1 C21 88.02(11) . . ?
C18 Sm1 C11 144.68(11) . . ?
C18 Sm1 C10 168.58(11) . . ?
C18 Sm1 C9 161.12(11) . . ?
C18 Sm1 C12 133.07(11) . . ?
C18 Sm1 C19 30.1 . . ?
C18 Sm1 C20 49.3 . . ?
C18 Sm1 C21 49.4 . . ?
C18 Sm1 C22 30.2 . . ?
C19 Sm1 C11 134.18(11) . . ?
C19 Sm1 C12 109.60(11) . . ?
C19 Sm1 C20 29.6 . . ?
C19 Sm1 C21 49.0 . . ?
C21 Sm1 C20 29.5 . . ?
C22 Sm1 C11 116.17(12) . . ?
C22 Sm1 C10 139.47(11) . . ?
C22 Sm1 C12 116.59(11) . . ?
C22 Sm1 C19 49.5 . . ?
C22 Sm1 C20 49.1 . . ?
C22 Sm1 C21 29.8 . . ?
C1 O1 Sm1 155.8(3) . . ?
Sm1 O2 Sm1 116.61(10) 2_666 . ?
C1 O2 Sm1 164.3(3) . 2_666 ?
C1 O2 Sm1 53.9(2) . . ?
Sm1 C1 Sm1 103.52(10) . 2_666 ?
O1 C1 Sm1 15.73(17) . . ?
O1 C1 Sm1 117.5(2) . 2_666 ?
O1 C1 O2 124.2(3) . . ?
O1 C1 C2 117.8(3) . . ?
O2 C1 Sm1 10.14(17) . 2_666 ?
O2 C1 Sm1 109.3(2) . . ?
O2 C1 C2 117.9(3) . . ?
C2 C1 Sm1 123.9(2) . 2_666 ?
C2 C1 Sm1 132.5(2) . . ?
C3 C2 C1 120.5(4) . . ?
C7 C2 C1 120.8(3) . . ?
C7 C2 C3 118.7(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C9 C8 Sm1 75.2(2) . . ?
C9 C8 C13 125.4(4) . . ?
C12 C8 Sm1 77.2(3) . . ?
C12 C8 C9 108.4(4) . . ?
C12 C8 C13 126.1(4) . . ?
C13 C8 Sm1 118.1(3) . . ?
C10 C11 Sm1 74.7(2) . . ?
C10 C11 C16 125.7(4) . . ?
C12 C11 Sm1 75.8(3) . . ?
C12 C11 C10 108.3(4) . . ?
C12 C11 C16 125.4(4) . . ?
C16 C11 Sm1 122.6(4) . . ?
C11 C10 Sm1 75.5(3) . . ?
C11 C10 C9 107.7(4) . . ?
C11 C10 C15 124.4(4) . . ?
C9 C10 Sm1 74.0(2) . . ?
C9 C10 C15 127.5(4) . . ?
C15 C10 Sm1 122.1(3) . . ?
C8 C9 Sm1 74.6(2) . . ?
C8 C9 C10 107.6(4) . . ?
C8 C9 C14 124.9(4) . . ?
C10 C9 Sm1 75.8(2) . . ?
C10 C9 C14 127.2(4) . . ?
C14 C9 Sm1 120.9(3) . . ?
C8 C12 Sm1 72.9(2) . . ?
C8 C12 C17 125.8(5) . . ?
C11 C12 Sm1 74.6(3) . . ?
C11 C12 C8 107.9(4) . . ?
C11 C12 C17 124.9(5) . . ?
C17 C12 Sm1 128.9(3) . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
Sm1 C14 H14A 103.3 . . ?
Sm1 C14 H14B 141.8 . . ?
Sm1 C14 H14C 76.3 . . ?
C9 C14 Sm1 38.9(2) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C18 Sm1 76.44(8) . . ?
C19 C18 C22 108.0 . . ?
C19 C18 C23 126.0 . . ?
C22 C18 Sm1 75.67(8) . . ?
C22 C18 C23 126.0 . . ?
C23 C18 Sm1 114.20(8) . . ?
C18 C19 Sm1 73.47(8) . . ?
C18 C19 C24 126.0 . . ?
C20 C19 Sm1 76.84(8) . . ?
C20 C19 C18 108.0 . . ?
C20 C19 C24 126.0 . . ?
C24 C19 Sm1 115.83(7) . . ?
C19 C20 Sm1 73.51(8) . . ?
C19 C20 C21 108.0 . . ?
C19 C20 C25 126.0 . . ?
C21 C20 Sm1 74.82(8) . . ?
C21 C20 C25 126.0 . . ?
C25 C20 Sm1 117.65(8) . . ?
C20 C21 Sm1 75.69(8) . . ?
C20 C21 C22 108.0 . . ?
C20 C21 C26 126.0 . . ?
C22 C21 Sm1 73.15(8) . . ?
C22 C21 C26 126.0 . . ?
C26 C21 Sm1 117.18(7) . . ?
C18 C22 Sm1 74.13(8) . . ?
C18 C22 C27 126.0 . . ?
C21 C22 Sm1 77.05(8) . . ?
C21 C22 C18 108.0 . . ?
C21 C22 C27 126.0 . . ?
C27 C22 Sm1 115.05(7) . . ?
Sm1 C23 H23A 116.7 . . ?
Sm1 C23 H23B 132.1 . . ?
Sm1 C23 H23C 66.9 . . ?
C18 C23 Sm1 43.4 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Sm1 C24 H24A 79.4 . . ?
Sm1 C24 H24B 150.1 . . ?
Sm1 C24 H24C 93.1 . . ?
C19 C24 Sm1 42.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Sm1 C25 H25A 68.8 . . ?
Sm1 C25 H25B 131.3 . . ?
Sm1 C25 H25C 116.8 . . ?
C20 C25 Sm1 41.4 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Sm1 C26 H26A 136.0 . . ?
Sm1 C26 H26B 111.9 . . ?
Sm1 C26 H26C 69.8 . . ?
C21 C26 Sm1 41.7 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Sm1 C27 H27A 70.2 . . ?
Sm1 C27 H27B 140.1 . . ?
Sm1 C27 H27C 107.8 . . ?
C22 C27 Sm1 42.9 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Sm1 C15 H15A 73.2 . . ?
Sm1 C15 H15B 134.3 . . ?
Sm1 C15 H15C 112.2 . . ?
C10 C15 Sm1 38.1(2) . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Sm1 C13 H13A 84.1 . . ?
Sm1 C13 H13B 149.8 . . ?
Sm1 C13 H13C 89.9 . . ?
C8 C13 Sm1 40.7(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Sm1 C17 H17A 99.9 . . ?
Sm1 C17 H17B 140.6 . . ?
Sm1 C17 H17C 83.6 . . ?
C12 C17 Sm1 33.5(2) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Sm1 C16 H16A 146.0 . . ?
Sm1 C16 H16B 83.2 . . ?
Sm1 C16 H16C 94.6 . . ?
C11 C16 Sm1 37.7(2) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C29 C34 H34 120.0 . . ?
C29 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C29 C28 123.3(8) . . ?
C34 C29 C30 120.0 . . ?
C30 C29 C28 116.7(8) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C35 118.4(10) . . ?
C41 C36 C35 121.5(10) . . ?
C41 C36 C37 120.0 . . ?
C36 C41 H41 120.0 . . ?
C36 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1 C1 Sm1 -28.5(7) . . . 2_666 ?
Sm1 O1 C1 O2 -19.6(9) . . . . ?
Sm1 O1 C1 C2 160.7(5) . . . . ?
Sm1 O2 C1 Sm1 56.6(10) . . . 2_666 ?
Sm1 O2 C1 Sm1 -56.6(10) 2_666 . . . ?
Sm1 O2 C1 O1 -51.1(12) 2_666 . . . ?
Sm1 O2 C1 O1 5.5(3) . . . . ?
Sm1 O2 C1 C2 -174.8(4) . . . . ?
Sm1 O2 C1 C2 128.6(8) 2_666 . . . ?
Sm1 C1 C2 C3 19.1(5) 2_666 . . . ?
Sm1 C1 C2 C3 -163.8(3) . . . . ?
Sm1 C1 C2 C7 17.6(5) . . . . ?
Sm1 C1 C2 C7 -159.5(3) 2_666 . . . ?
Sm1 C8 C9 C10 -69.2(3) . . . . ?
Sm1 C8 C9 C14 117.2(4) . . . . ?
Sm1 C8 C12 C11 66.9(3) . . . . ?
Sm1 C8 C12 C17 -126.0(5) . . . . ?
Sm1 C11 C10 C9 67.5(3) . . . . ?
Sm1 C11 C10 C15 -119.2(5) . . . . ?
Sm1 C11 C12 C8 -65.8(3) . . . . ?
Sm1 C11 C12 C17 127.0(5) . . . . ?
Sm1 C10 C9 C8 68.4(3) . . . . ?
Sm1 C10 C9 C14 -118.2(5) . . . . ?
Sm1 C18 C19 C20 -69.75(8) . . . . ?
Sm1 C18 C19 C24 110.25(8) . . . . ?
Sm1 C18 C22 C21 70.28(8) . . . . ?
Sm1 C18 C22 C27 -109.72(8) . . . . ?
Sm1 C19 C20 C21 -67.47(8) . . . . ?
Sm1 C19 C20 C25 112.53(8) . . . . ?
Sm1 C20 C21 C22 -66.59(8) . . . . ?
Sm1 C20 C21 C26 113.41(8) . . . . ?
Sm1 C21 C22 C18 -68.29(8) . . . . ?
Sm1 C21 C22 C27 111.71(8) . . . . ?
O1 C1 C2 C3 -170.8(4) . . . . ?
O1 C1 C2 C7 10.7(6) . . . . ?
O2 C1 C2 C3 9.5(6) . . . . ?
O2 C1 C2 C7 -169.0(4) . . . . ?
C1 C2 C3 C4 -177.9(4) . . . . ?
C1 C2 C7 C6 177.1(4) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
C2 C7 C6 C5 0.9(8) . . . . ?
C3 C2 C7 C6 -1.5(7) . . . . ?
C3 C4 C5 C6 -1.3(9) . . . . ?
C4 C5 C6 C7 0.5(9) . . . . ?
C7 C2 C3 C4 0.7(7) . . . . ?
C8 C9 C14 Sm1 -92.3(5) . . . . ?
C8 C12 C17 Sm1 96.7(6) . . . . ?
C11 C10 C9 Sm1 -68.5(3) . . . . ?
C11 C10 C9 C8 -0.1(5) . . . . ?
C11 C10 C9 C14 173.3(4) . . . . ?
C11 C10 C15 Sm1 94.1(5) . . . . ?
C11 C12 C17 Sm1 -98.4(6) . . . . ?
C10 C11 C12 Sm1 68.2(3) . . . . ?
C10 C11 C12 C8 2.4(5) . . . . ?
C10 C11 C12 C17 -164.8(5) . . . . ?
C10 C11 C16 Sm1 -94.2(6) . . . . ?
C10 C9 C14 Sm1 95.4(5) . . . . ?
C9 C8 C12 Sm1 -69.4(3) . . . . ?
C9 C8 C12 C11 -2.4(5) . . . . ?
C9 C8 C12 C17 164.6(5) . . . . ?
C9 C8 C13 Sm1 91.3(5) . . . . ?
C9 C10 C15 Sm1 -94.0(5) . . . . ?
C12 C8 C9 Sm1 70.8(3) . . . . ?
C12 C8 C9 C10 1.6(5) . . . . ?
C12 C8 C9 C14 -172.0(4) . . . . ?
C12 C8 C13 Sm1 -94.5(5) . . . . ?
C12 C11 C10 Sm1 -68.9(3) . . . . ?
C12 C11 C10 C9 -1.4(5) . . . . ?
C12 C11 C10 C15 171.9(4) . . . . ?
C12 C11 C16 Sm1 95.6(6) . . . . ?
C18 C19 C20 Sm1 67.47(8) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C25 180.0 . . . . ?
C18 C19 C24 Sm1 -87.76(9) . . . . ?
C18 C22 C27 Sm1 88.07(9) . . . . ?
C19 C18 C22 Sm1 -70.28(8) . . . . ?
C19 C18 C22 C21 0.0 . . . . ?
C19 C18 C22 C27 180.0 . . . . ?
C19 C18 C23 Sm1 90.51(9) . . . . ?
C19 C20 C21 Sm1 66.59(8) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C19 C20 C21 C26 180.0 . . . . ?
C19 C20 C25 Sm1 -89.12(9) . . . . ?
C20 C19 C24 Sm1 92.24(10) . . . . ?
C20 C21 C22 Sm1 68.29(8) . . . . ?
C20 C21 C22 C18 0.0 . . . . ?
C20 C21 C22 C27 180.0 . . . . ?
C20 C21 C26 Sm1 -91.70(9) . . . . ?
C21 C20 C25 Sm1 90.88(9) . . . . ?
C21 C22 C27 Sm1 -91.93(9) . . . . ?
C22 C18 C19 Sm1 69.75(8) . . . . ?
C22 C18 C19 C20 0.0 . . . . ?
C22 C18 C19 C24 180.0 . . . . ?
C22 C18 C23 Sm1 -89.49(9) . . . . ?
C22 C21 C26 Sm1 88.30(9) . . . . ?
C23 C18 C19 Sm1 -110.25(8) . . . . ?
C23 C18 C19 C20 180.0 . . . . ?
C23 C18 C19 C24 0.0 . . . . ?
C23 C18 C22 Sm1 109.72(8) . . . . ?
C23 C18 C22 C21 180.0 . . . . ?
C23 C18 C22 C27 0.0 . . . . ?
C24 C19 C20 Sm1 -112.53(8) . . . . ?
C24 C19 C20 C21 180.0 . . . . ?
C24 C19 C20 C25 0.0 . . . . ?
C25 C20 C21 Sm1 -113.41(8) . . . . ?
C25 C20 C21 C22 180.0 . . . . ?
C25 C20 C21 C26 0.0 . . . . ?
C26 C21 C22 Sm1 -111.71(8) . . . . ?
C26 C21 C22 C18 180.0 . . . . ?
C26 C21 C22 C27 0.0 . . . . ?
C15 C10 C9 Sm1 118.5(5) . . . . ?
C15 C10 C9 C8 -173.1(4) . . . . ?
C15 C10 C9 C14 0.3(8) . . . . ?
C13 C8 C9 Sm1 -114.1(5) . . . . ?
C13 C8 C9 C10 176.6(4) . . . . ?
C13 C8 C9 C14 3.1(7) . . . . ?
C13 C8 C12 Sm1 115.6(5) . . . . ?
C13 C8 C12 C11 -177.5(5) . . . . ?
C13 C8 C12 C17 -10.5(8) . . . . ?
C16 C11 C10 Sm1 119.5(5) . . . . ?
C16 C11 C10 C9 -173.0(5) . . . . ?
C16 C11 C10 C15 0.2(8) . . . . ?
C16 C11 C12 Sm1 -120.2(5) . . . . ?
C16 C11 C12 C8 174.0(5) . . . . ?
C16 C11 C12 C17 6.9(8) . . . . ?
C28 C29 C30 C31 178.3(9) . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C33 C34 C29 C28 -178.2(10) . . . . ?
C33 C34 C29 C30 0.0 . . . . ?
C35 C36 C41 C40 -178.7(12) . . . . ?
C38 C37 C36 C35 178.7(11) . . . . ?
C38 C37 C36 C41 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C41 C40 C39 C38 0.0 . . . . ?
C39 C38 C37 C36 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_csp45pbca
_database_code_depnum_ccdc_archive 'CCDC 1456456'
_audit_update_record             
;
2016-02-26 deposited with the CCDC.
2016-04-13 downloaded from the CCDC.
;
_audit_creation_date             2016-02-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H66 N2 O8 Re2 Sm2'
_chemical_formula_sum            'C44 H66 N2 O8 Re2 Sm2'
_chemical_formula_weight         1424.08
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.207(3)
_cell_length_b                   14.000(3)
_cell_length_c                   21.465(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4870.5(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25670
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      1.57
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.375
_exptl_absorpt_correction_T_max  0.5688
_exptl_absorpt_correction_T_min  0.2354
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed & XShape'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            34712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.137
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      205.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3703
_reflns_number_total             4809
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & X-SHAPE, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.454
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      0.927
_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)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C8(H8A,H8B,
 H8C), C19(H19A,H19B,H19C), C6(H6A,H6B,H6C), C20(H20A,H20B,H20C), C9(H9A,H9B,
 H9C), C22(H22B,H22A,H22C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
Re1 Re 0.62604(2) 0.46179(2) 0.54874(2) 0.03715(6) Uani 1 1 d . . . . .
Sm1 Sm 0.52012(2) 0.30602(2) 0.40686(2) 0.02831(6) Uani 1 1 d . . . . .
O3 O 0.6413(2) 0.3992(4) 0.6165(2) 0.0673(13) Uani 1 1 d . . . . .
O2 O 0.5476(2) 0.5456(3) 0.55948(18) 0.0476(9) Uani 1 1 d . . . . .
O1 O 0.60166(17) 0.3823(2) 0.48863(16) 0.0364(8) Uani 1 1 d . . . . .
O4 O 0.7151(2) 0.5198(3) 0.5314(2) 0.0678(13) Uani 1 1 d . . . . .
N1 N 0.3847(2) 0.3307(3) 0.3460(2) 0.0433(10) Uani 1 1 d . . . . .
C12 C 0.4595(3) 0.2227(4) 0.5116(2) 0.0367(12) Uani 1 1 d . . . . .
C21 C 0.3220(3) 0.3487(5) 0.3273(3) 0.0519(15) Uani 1 1 d . . . . .
C18 C 0.6064(3) 0.1643(4) 0.5394(3) 0.0557(16) Uani 1 1 d . . . . .
H18A H 0.6552 0.1519 0.5145 0.084 Uiso 1 1 calc GR . . . .
H18B H 0.5988 0.1127 0.5691 0.084 Uiso 1 1 calc GR . . . .
H18C H 0.6132 0.2241 0.5616 0.084 Uiso 1 1 calc GR . . . .
C10 C 0.7285(4) 0.4236(6) 0.3849(3) 0.081(2) Uani 1 1 d . . . . .
H10A H 0.7046 0.4756 0.4087 0.121 Uiso 1 1 calc GR . . . .
H10B H 0.7682 0.4491 0.3554 0.121 Uiso 1 1 calc GR . . . .
H10C H 0.7560 0.3795 0.4129 0.121 Uiso 1 1 calc GR . . . .
C16 C 0.3127(3) 0.2318(4) 0.4646(3) 0.0489(14) Uani 1 1 d . . . . .
H16A H 0.3096 0.2993 0.4745 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.2825 0.1955 0.4956 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.2887 0.2206 0.4238 0.073 Uiso 1 1 calc GR . . . .
C2 C 0.5567(3) 0.3419(6) 0.2831(3) 0.0573(18) Uani 1 1 d . . . . .
C8 C 0.5779(6) 0.1604(7) 0.2654(4) 0.121(4) Uani 1 1 d . . . . .
H8A H 0.6100 0.1104 0.2851 0.182 Uiso 1 1 calc GR . . . .
H8B H 0.5929 0.1650 0.2218 0.182 Uiso 1 1 calc GR . . . .
H8C H 0.5196 0.1455 0.2689 0.182 Uiso 1 1 calc GR . . . .
C1 C 0.5968(3) 0.4125(4) 0.3166(3) 0.0484(14) Uani 1 1 d . . . . .
C11 C 0.4012(3) 0.2006(4) 0.4643(2) 0.0364(11) Uani 1 1 d . . . . .
C19 C 0.5739(4) 0.0366(4) 0.4208(3) 0.0600(16) Uani 1 1 d . . . . .
H19A H 0.5703 0.0319 0.3758 0.090 Uiso 1 1 calc GR . . . .
H19B H 0.5564 -0.0232 0.4394 0.090 Uiso 1 1 calc GR . . . .
H19C H 0.6305 0.0499 0.4327 0.090 Uiso 1 1 calc GR . . . .
C6 C 0.5788(6) 0.5200(6) 0.3146(4) 0.100(3) Uani 1 1 d . . . . .
H6A H 0.5202 0.5301 0.3081 0.150 Uiso 1 1 calc GR . . . .
H6B H 0.6094 0.5489 0.2806 0.150 Uiso 1 1 calc GR . . . .
H6C H 0.5953 0.5490 0.3536 0.150 Uiso 1 1 calc GR . . . .
C3 C 0.5951(4) 0.2545(5) 0.2972(3) 0.0561(16) Uani 1 1 d . . . . .
C5 C 0.6602(3) 0.3710(4) 0.3495(2) 0.0381(12) Uani 1 1 d . . . . .
C20 C 0.3938(3) 0.0872(4) 0.3689(3) 0.0557(15) Uani 1 1 d . . . . .
H20A H 0.3463 0.0526 0.3848 0.083 Uiso 1 1 calc GR . . . .
H20B H 0.4313 0.0429 0.3488 0.083 Uiso 1 1 calc GR . . . .
H20C H 0.3756 0.1346 0.3390 0.083 Uiso 1 1 calc GR . . . .
C14 C 0.5184(3) 0.1168(4) 0.4434(3) 0.0429(12) Uani 1 1 d . . . . .
C9 C 0.7254(4) 0.2031(6) 0.3592(5) 0.100(3) Uani 1 1 d . . . . .
H9A H 0.7217 0.1936 0.4038 0.150 Uiso 1 1 calc GR . . . .
H9B H 0.7795 0.2280 0.3487 0.150 Uiso 1 1 calc GR . . . .
H9C H 0.7169 0.1427 0.3380 0.150 Uiso 1 1 calc GR . . . .
C13 C 0.5328(3) 0.1705(4) 0.4980(3) 0.0367(11) Uani 1 1 d . . . . .
C22 C 0.2392(4) 0.3699(8) 0.3046(4) 0.113(4) Uani 1 1 d . . . . .
H22B H 0.2145 0.4189 0.3306 0.170 Uiso 1 1 calc GR . . . .
H22A H 0.2058 0.3125 0.3063 0.170 Uiso 1 1 calc GR . . . .
H22C H 0.2423 0.3924 0.2620 0.170 Uiso 1 1 calc GR . . . .
C4 C 0.6601(3) 0.2732(4) 0.3389(3) 0.0436(13) Uani 1 1 d . . . . .
C7 C 0.4928(4) 0.3568(10) 0.2323(3) 0.136(5) Uani 1 1 d . . . . .
H7A H 0.4558 0.4081 0.2442 0.204 Uiso 1 1 calc GR . . . .
H7B H 0.4614 0.2985 0.2266 0.204 Uiso 1 1 calc GR . . . .
H7C H 0.5203 0.3733 0.1936 0.204 Uiso 1 1 calc GR . . . .
C15 C 0.4373(3) 0.1361(4) 0.4219(3) 0.0401(12) Uani 1 1 d . . . . .
C17 C 0.4441(3) 0.2838(5) 0.5675(3) 0.0508(15) Uani 1 1 d . . . . .
H17A H 0.4958 0.2960 0.5887 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.4066 0.2511 0.5955 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.4197 0.3439 0.5544 0.076 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O3 1.716(4) . ?
Re1 O2 1.745(3) . ?
Re1 O1 1.749(3) . ?
Re1 O4 1.696(4) . ?
Sm1 O2 2.458(3) 5_666 ?
Sm1 O1 2.443(3) . ?
Sm1 N1 2.576(4) . ?
Sm1 C12 2.717(5) . ?
Sm1 C1 2.743(5) . ?
Sm1 C11 2.723(4) . ?
Sm1 C3 2.745(5) . ?
Sm1 C5 2.738(4) . ?
Sm1 C14 2.764(5) . ?
Sm1 C13 2.734(5) . ?
Sm1 C4 2.737(5) . ?
Sm1 C15 2.751(5) . ?
O2 Sm1 2.458(3) 5_666 ?
N1 C21 1.123(6) . ?
C12 C11 1.420(7) . ?
C12 C13 1.425(6) . ?
C12 C17 1.494(8) . ?
C21 C22 1.457(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 C13 1.490(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 C5 1.532(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C16 C11 1.499(6) . ?
C2 C1 1.385(9) . ?
C2 C3 1.406(10) . ?
C2 C7 1.518(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C8 C3 1.510(9) . ?
C1 C6 1.534(9) . ?
C1 C5 1.374(8) . ?
C11 C15 1.410(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 C14 1.519(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C3 C4 1.406(8) . ?
C5 C4 1.388(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 C15 1.503(8) . ?
C14 C13 1.412(8) . ?
C14 C15 1.418(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C9 C4 1.507(8) . ?
C22 H22B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?

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
O3 Re1 O2 109.68(19) . . ?
O3 Re1 O1 109.5(2) . . ?
O2 Re1 O1 111.14(15) . . ?
O4 Re1 O3 107.9(2) . . ?
O4 Re1 O2 109.0(2) . . ?
O4 Re1 O1 109.57(18) . . ?
O2 Sm1 N1 69.83(13) 5_666 . ?
O2 Sm1 C12 87.60(15) 5_666 . ?
O2 Sm1 C1 87.17(15) 5_666 . ?
O2 Sm1 C11 90.49(14) 5_666 . ?
O2 Sm1 C3 132.20(19) 5_666 . ?
O2 Sm1 C5 102.82(15) 5_666 . ?
O2 Sm1 C14 136.23(14) 5_666 . ?
O2 Sm1 C13 114.18(15) 5_666 . ?
O2 Sm1 C4 131.98(15) 5_666 . ?
O2 Sm1 C15 118.59(14) 5_666 . ?
O1 Sm1 O2 70.18(11) . 5_666 ?
O1 Sm1 N1 140.00(13) . . ?
O1 Sm1 C12 77.83(13) . . ?
O1 Sm1 C1 91.41(16) . . ?
O1 Sm1 C11 107.12(14) . . ?
O1 Sm1 C3 119.42(14) . . ?
O1 Sm1 C5 74.32(13) . . ?
O1 Sm1 C14 102.75(14) . . ?
O1 Sm1 C13 75.44(14) . . ?
O1 Sm1 C4 90.47(14) . . ?
O1 Sm1 C15 123.89(14) . . ?
N1 Sm1 C12 99.72(14) . . ?
N1 Sm1 C1 87.42(16) . . ?
N1 Sm1 C11 72.51(14) . . ?
N1 Sm1 C3 88.73(17) . . ?
N1 Sm1 C5 115.67(15) . . ?
N1 Sm1 C14 105.30(15) . . ?
N1 Sm1 C13 121.33(13) . . ?
N1 Sm1 C4 117.28(16) . . ?
N1 Sm1 C15 76.13(15) . . ?
C12 Sm1 C1 169.11(17) . . ?
C12 Sm1 C11 30.26(15) . . ?
C12 Sm1 C3 139.18(19) . . ?
C12 Sm1 C5 144.59(15) . . ?
C12 Sm1 C14 49.42(16) . . ?
C12 Sm1 C13 30.31(14) . . ?
C12 Sm1 C4 132.00(15) . . ?
C12 Sm1 C15 49.81(16) . . ?
C1 Sm1 C3 48.44(19) . . ?
C1 Sm1 C14 136.60(16) . . ?
C1 Sm1 C15 140.76(18) . . ?
C11 Sm1 C1 159.30(17) . . ?
C11 Sm1 C3 124.02(17) . . ?
C11 Sm1 C5 166.10(16) . . ?
C11 Sm1 C14 49.04(14) . . ?
C11 Sm1 C13 49.67(13) . . ?
C11 Sm1 C4 137.53(16) . . ?
C11 Sm1 C15 29.85(16) . . ?
C3 Sm1 C14 89.79(19) . . ?
C3 Sm1 C15 95.14(17) . . ?
C5 Sm1 C1 29.05(16) . . ?
C5 Sm1 C3 48.27(15) . . ?
C5 Sm1 C14 117.06(15) . . ?
C5 Sm1 C15 138.13(16) . . ?
C13 Sm1 C1 148.11(14) . . ?
C13 Sm1 C3 113.5(2) . . ?
C13 Sm1 C5 119.38(14) . . ?
C13 Sm1 C14 29.76(16) . . ?
C13 Sm1 C4 101.72(15) . . ?
C13 Sm1 C15 49.61(15) . . ?
C4 Sm1 C1 48.61(16) . . ?
C4 Sm1 C3 29.72(17) . . ?
C4 Sm1 C5 29.37(16) . . ?
C4 Sm1 C14 89.95(15) . . ?
C4 Sm1 C15 108.78(16) . . ?
C15 Sm1 C14 29.80(14) . . ?
Re1 O2 Sm1 158.80(19) . 5_666 ?
Re1 O1 Sm1 158.50(16) . . ?
C21 N1 Sm1 169.6(4) . . ?
C11 C12 Sm1 75.1(3) . . ?
C11 C12 C13 107.3(5) . . ?
C11 C12 C17 125.9(4) . . ?
C13 C12 Sm1 75.5(3) . . ?
C13 C12 C17 126.6(5) . . ?
C17 C12 Sm1 118.6(4) . . ?
N1 C21 C22 178.0(8) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
C1 C2 Sm1 74.5(3) . . ?
C1 C2 C3 107.5(5) . . ?
C1 C2 C7 126.5(8) . . ?
C3 C2 Sm1 74.3(3) . . ?
C3 C2 C7 125.2(8) . . ?
C7 C2 Sm1 124.7(4) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
C2 C1 Sm1 76.4(3) . . ?
C2 C1 C6 126.6(7) . . ?
C6 C1 Sm1 117.9(4) . . ?
C5 C1 Sm1 75.3(3) . . ?
C5 C1 C2 108.4(5) . . ?
C5 C1 C6 124.9(7) . . ?
C12 C11 Sm1 74.6(3) . . ?
C12 C11 C16 124.8(5) . . ?
C16 C11 Sm1 121.4(3) . . ?
C15 C11 Sm1 76.2(3) . . ?
C15 C11 C12 108.9(4) . . ?
C15 C11 C16 125.9(5) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C3 Sm1 76.1(3) . . ?
C2 C3 C8 125.4(7) . . ?
C2 C3 C4 107.9(5) . . ?
C8 C3 Sm1 122.3(4) . . ?
C4 C3 Sm1 74.8(3) . . ?
C4 C3 C8 126.0(8) . . ?
C10 C5 Sm1 122.4(4) . . ?
C1 C5 Sm1 75.7(3) . . ?
C1 C5 C10 126.2(6) . . ?
C1 C5 C4 109.5(5) . . ?
C4 C5 Sm1 75.3(3) . . ?
C4 C5 C10 123.8(6) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
C19 C14 Sm1 127.7(4) . . ?
C13 C14 Sm1 73.9(3) . . ?
C13 C14 C19 124.1(5) . . ?
C13 C14 C15 108.8(4) . . ?
C15 C14 Sm1 74.6(3) . . ?
C15 C14 C19 125.8(5) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
C12 C13 Sm1 74.2(3) . . ?
C12 C13 C18 125.2(5) . . ?
C18 C13 Sm1 121.8(3) . . ?
C14 C13 Sm1 76.3(3) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 C18 126.6(5) . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22B C22 H22A 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
C3 C4 Sm1 75.5(3) . . ?
C3 C4 C9 126.0(7) . . ?
C5 C4 Sm1 75.4(3) . . ?
C5 C4 C3 106.7(5) . . ?
C5 C4 C9 126.5(6) . . ?
C9 C4 Sm1 122.4(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C15 Sm1 74.0(3) . . ?
C11 C15 C20 125.8(5) . . ?
C11 C15 C14 107.3(5) . . ?
C20 C15 Sm1 122.3(4) . . ?
C14 C15 Sm1 75.6(3) . . ?
C14 C15 C20 126.5(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 C12 C11 C16 -117.9(5) . . . . ?
Sm1 C12 C11 C15 69.1(3) . . . . ?
Sm1 C12 C13 C18 118.1(5) . . . . ?
Sm1 C12 C13 C14 -69.6(3) . . . . ?
Sm1 C2 C1 C6 -114.8(6) . . . . ?
Sm1 C2 C1 C5 69.2(4) . . . . ?
Sm1 C2 C3 C8 120.0(6) . . . . ?
Sm1 C2 C3 C4 -68.7(4) . . . . ?
Sm1 C1 C5 C10 -119.9(5) . . . . ?
Sm1 C1 C5 C4 68.4(4) . . . . ?
Sm1 C11 C15 C20 -118.5(5) . . . . ?
Sm1 C11 C15 C14 68.9(3) . . . . ?
Sm1 C3 C4 C5 -69.5(3) . . . . ?
Sm1 C3 C4 C9 119.8(6) . . . . ?
Sm1 C5 C4 C3 69.5(4) . . . . ?
Sm1 C5 C4 C9 -119.8(6) . . . . ?
Sm1 C14 C13 C12 68.1(3) . . . . ?
Sm1 C14 C13 C18 -119.7(5) . . . . ?
Sm1 C14 C15 C11 -67.8(3) . . . . ?
Sm1 C14 C15 C20 119.7(5) . . . . ?
O3 Re1 O2 Sm1 78.6(7) . . . 5_666 ?
O3 Re1 O1 Sm1 116.4(5) . . . . ?
O2 Re1 O1 Sm1 -4.9(6) . . . . ?
O1 Re1 O2 Sm1 -160.2(6) . . . 5_666 ?
O4 Re1 O2 Sm1 -39.3(7) . . . 5_666 ?
O4 Re1 O1 Sm1 -125.4(5) . . . . ?
C12 C11 C15 Sm1 -68.1(3) . . . . ?
C12 C11 C15 C20 173.4(5) . . . . ?
C12 C11 C15 C14 0.8(6) . . . . ?
C10 C5 C4 Sm1 119.4(5) . . . . ?
C10 C5 C4 C3 -171.1(5) . . . . ?
C10 C5 C4 C9 -0.4(9) . . . . ?
C16 C11 C15 Sm1 119.0(5) . . . . ?
C16 C11 C15 C20 0.5(8) . . . . ?
C16 C11 C15 C14 -172.1(5) . . . . ?
C2 C1 C5 Sm1 -70.0(4) . . . . ?
C2 C1 C5 C10 170.2(5) . . . . ?
C2 C1 C5 C4 -1.6(6) . . . . ?
C2 C3 C4 Sm1 69.6(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C9 -170.6(6) . . . . ?
C8 C3 C4 Sm1 -119.2(6) . . . . ?
C8 C3 C4 C5 171.3(6) . . . . ?
C8 C3 C4 C9 0.6(10) . . . . ?
C1 C2 C3 Sm1 67.6(4) . . . . ?
C1 C2 C3 C8 -172.3(5) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C5 C4 Sm1 -68.6(4) . . . . ?
C1 C5 C4 C3 0.9(6) . . . . ?
C1 C5 C4 C9 171.6(6) . . . . ?
C11 C12 C13 Sm1 69.0(3) . . . . ?
C11 C12 C13 C18 -172.9(5) . . . . ?
C11 C12 C13 C14 -0.6(5) . . . . ?
C19 C14 C13 Sm1 125.0(5) . . . . ?
C19 C14 C13 C12 -166.8(5) . . . . ?
C19 C14 C13 C18 5.3(8) . . . . ?
C19 C14 C15 Sm1 -125.7(5) . . . . ?
C19 C14 C15 C11 166.5(5) . . . . ?
C19 C14 C15 C20 -6.0(8) . . . . ?
C6 C1 C5 Sm1 113.9(6) . . . . ?
C6 C1 C5 C10 -5.9(9) . . . . ?
C6 C1 C5 C4 -177.7(5) . . . . ?
C3 C2 C1 Sm1 -67.6(4) . . . . ?
C3 C2 C1 C6 177.6(6) . . . . ?
C3 C2 C1 C5 1.6(6) . . . . ?
C13 C12 C11 Sm1 -69.2(3) . . . . ?
C13 C12 C11 C16 172.9(5) . . . . ?
C13 C12 C11 C15 -0.1(5) . . . . ?
C13 C14 C15 Sm1 66.6(4) . . . . ?
C13 C14 C15 C11 -1.2(6) . . . . ?
C13 C14 C15 C20 -173.7(5) . . . . ?
C7 C2 C1 Sm1 121.9(6) . . . . ?
C7 C2 C1 C6 7.1(9) . . . . ?
C7 C2 C1 C5 -168.9(5) . . . . ?
C7 C2 C3 Sm1 -121.7(6) . . . . ?
C7 C2 C3 C8 -1.7(9) . . . . ?
C7 C2 C3 C4 169.6(5) . . . . ?
C15 C14 C13 Sm1 -67.1(4) . . . . ?
C15 C14 C13 C12 1.1(6) . . . . ?
C15 C14 C13 C18 173.3(5) . . . . ?
C17 C12 C11 Sm1 114.8(5) . . . . ?
C17 C12 C11 C16 -3.1(8) . . . . ?
C17 C12 C11 C15 -176.1(5) . . . . ?
C17 C12 C13 Sm1 -115.1(5) . . . . ?
C17 C12 C13 C18 3.0(8) . . . . ?
C17 C12 C13 C14 175.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
