data_Sm2a
_audit_creation_date               2019-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety           'C30 H31 Cl3 N5 O10 Sm'
_chemical_formula_sum              'C30 H32 Cl3 N5 O10 Sm'
_chemical_formula_weight           879.30
_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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sm' 'Sm' -0.1638 3.4418
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     36.226(5)
_cell_length_b                     12.2675(19)
_cell_length_c                     17.528(3)
_cell_angle_alpha                  90
_cell_angle_beta                   114.008(2)
_cell_angle_gamma                  90
_cell_volume                       7115.6(18)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      4227
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        23.55
_cell_measurement_theta_min        2.32
_shelx_estimated_absorpt_T_max     0.760
_shelx_estimated_absorpt_T_min     0.613
_exptl_absorpt_coefficient_mu      1.936
_exptl_absorpt_correction_T_max    0.7600
_exptl_absorpt_correction_T_min    0.6132
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     'SADABS; Bruker, 2000'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colorless
_exptl_crystal_density_diffrn      1.642
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         block
_exptl_crystal_F_000               3520
_exptl_crystal_size_max            0.28
_exptl_crystal_size_mid            0.24
_exptl_crystal_size_min            0.15
_exptl_special_details
;
 ? 
;
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0748
_diffrn_reflns_av_unetI/netI       0.0834
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         46
_diffrn_reflns_limit_h_min         -44
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              26196
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.511
_diffrn_reflns_theta_min           1.231
_diffrn_ambient_temperature        293(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5141
_reflns_number_total               8132
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v7.68A (Bruker, 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-97 (Sheldrick, 1990)'
_refine_diff_density_max           2.876
_refine_diff_density_min           -1.506
_refine_diff_density_rms           0.195
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.044
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       449
_refine_ls_number_reflns           8132
_refine_ls_number_restraints       24
_refine_ls_R_factor_all            0.0976
_refine_ls_R_factor_gt             0.0505
_refine_ls_restrained_S_all        1.044
_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)+(0.0855P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1371
_refine_ls_wR_factor_ref           0.1640
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2A) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2A) = Uanis(C2B)
Uanis(C3A) = Uanis(C3B)
3. Others
 Sof(C3A)=Sof(H3A)=Sof(C2A)=Sof(H2A)=1-FVAR(1)
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C30(H30A,H30B), C8(H8A,H8B), C19(H19A,H19B), C17(H17A,H17B),
 C7(H7A,H7B), C18(H18A,H18B), C20(H20A,H20B), C22(H22A,H22B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C25(H25), C27(H27), C16(H16), C11(H11), C5(H5), C13(H13), C6(H6),
 C3A(H3A), C2A(H2A), C2B(H2B), C3B(H3B)
;
_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 0.65859(2) 0.47722(3) 0.61168(2) 0.03241(13) Uani 1 1 d . . . . .
 Cl3 Cl 0.67107(8) 0.03714(18) 0.93782(14) 0.0669(6) Uani 1 1 d . . . . .
 Cl2 Cl 0.58261(11) 0.8497(3) 0.8757(3) 0.1405(17) Uani 1 1 d . . . . .
 Cl1 Cl 0.40391(15) -0.0398(4) 0.3765(4) 0.184(2) Uani 1 1 d . . . . .
 O4 O 0.62706(13) 0.3511(4) 0.6638(3) 0.0362(10) Uani 1 1 d . . . . .
 O1 O 0.60668(13) 0.5595(4) 0.6363(3) 0.0374(11) Uani 1 1 d . . . . .
 O10 O 0.55294(16) 0.5168(5) 0.3967(4) 0.0639(16) Uani 1 1 d . . . . .
 O2 O 0.70199(15) 0.5935(5) 0.5459(3) 0.0491(13) Uani 1 1 d . . . . .
 O8 O 0.59452(15) 0.4112(4) 0.4939(3) 0.0470(12) Uani 1 1 d . . . . .
 O6 O 0.69274(15) 0.4761(5) 0.7694(3) 0.0497(13) Uani 1 1 d . . . . .
 O7 O 0.75673(18) 0.4838(5) 0.8458(3) 0.0585(15) Uani 1 1 d . . . . .
 O9 O 0.61337(14) 0.5716(4) 0.4739(3) 0.0462(12) Uani 1 1 d . . . . .
 O3 O 0.67855(16) 0.3916(5) 0.4904(3) 0.0567(15) Uani 1 1 d . . . . .
 O5 O 0.73447(15) 0.4842(4) 0.7108(3) 0.0487(13) Uani 1 1 d . . . . .
 N5 N 0.58617(17) 0.5000(5) 0.4530(4) 0.0429(16) Uani 1 1 d . . . . .
 N1 N 0.56266(15) 0.4050(4) 0.6839(3) 0.0336(12) Uani 1 1 d . . . . .
 H1 H 0.581026 0.414195 0.655931 0.040 Uiso 1 1 calc R . . . .
 N3 N 0.69238(17) 0.2764(5) 0.6389(4) 0.0444(15) Uani 1 1 d . . . . .
 N2 N 0.67651(17) 0.6793(5) 0.6623(4) 0.0427(14) Uani 1 1 d . . . . .
 C29 C 0.63767(18) 0.2820(5) 0.7260(4) 0.0329(15) Uani 1 1 d . . . . .
 C9 C 0.5429(2) 0.5119(6) 0.6804(5) 0.0426(17) Uani 1 1 d . . . . .
 H9A H 0.524800 0.505270 0.708517 0.051 Uiso 1 1 calc R . . . .
 H9B H 0.526591 0.529705 0.622422 0.051 Uiso 1 1 calc R . . . .
 C30 C 0.5879(2) 0.3691(6) 0.7718(4) 0.0421(17) Uani 1 1 d . . . . .
 H30A H 0.602680 0.431552 0.803609 0.051 Uiso 1 1 calc R . . . .
 H30B H 0.570143 0.343761 0.797077 0.051 Uiso 1 1 calc R . . . .
 C28 C 0.61711(19) 0.2815(6) 0.7779(4) 0.0352(15) Uani 1 1 d . . . . .
 C8 C 0.5335(2) 0.3178(6) 0.6382(4) 0.0422(17) Uani 1 1 d . . . . .
 H8A H 0.512902 0.313006 0.660131 0.051 Uiso 1 1 calc R . . . .
 H8B H 0.547624 0.248593 0.648603 0.051 Uiso 1 1 calc R . . . .
 C24 C 0.6691(2) 0.2050(5) 0.7405(4) 0.0357(15) Uani 1 1 d . . . . .
 C26 C 0.6576(2) 0.1311(6) 0.8548(4) 0.0430(17) Uani 1 1 d . . . . .
 C19 C 0.6981(3) 0.5624(8) 0.4621(5) 0.060(2) Uani 1 1 d . . . . .
 H19A H 0.671398 0.581356 0.421090 0.072 Uiso 1 1 calc R . . . .
 H19B H 0.717936 0.601200 0.448446 0.072 Uiso 1 1 calc R . . . .
 C23 C 0.6907(2) 0.1998(6) 0.6869(4) 0.0418(17) Uani 1 1 d . . . . .
 H23 H 0.704480 0.135605 0.687450 0.050 Uiso 1 1 calc R . . . .
 N4 N 0.72864(19) 0.4809(5) 0.7776(3) 0.0403(13) Uani 1 1 d . . . . .
 C10 C 0.5715(2) 0.6033(6) 0.7190(4) 0.0404(16) Uani 1 1 d . . . . .
 C25 C 0.6785(2) 0.1295(6) 0.8050(4) 0.0425(17) Uani 1 1 d . . . . .
 H25 H 0.698897 0.078451 0.814214 0.051 Uiso 1 1 calc R . . . .
 C15 C 0.6030(2) 0.6227(6) 0.6913(4) 0.0376(15) Uani 1 1 d . . . . .
 C27 C 0.6268(2) 0.2043(6) 0.8415(4) 0.0404(17) Uani 1 1 d . . . . .
 H27 H 0.612438 0.202182 0.874938 0.049 Uiso 1 1 calc R . . . .
 C1 C 0.4361(4) 0.0670(10) 0.4275(8) 0.097(4) Uani 1 1 d . . . . .
 C14 C 0.6288(2) 0.7142(6) 0.7259(5) 0.0477(19) Uani 1 1 d . . . . .
 C16 C 0.6617(2) 0.7391(6) 0.7013(5) 0.0481(19) Uani 1 1 d . . . . .
 H16 H 0.673293 0.807753 0.716225 0.058 Uiso 1 1 calc R . . . .
 C11 C 0.5661(2) 0.6720(7) 0.7756(5) 0.055(2) Uani 1 1 d . . . . .
 H11 H 0.545731 0.657870 0.793676 0.066 Uiso 1 1 calc R . . . .
 C17 C 0.7096(2) 0.7279(7) 0.6460(5) 0.058(2) Uani 1 1 d . . . . .
 H17A H 0.735121 0.695694 0.682802 0.070 Uiso 1 1 calc R . . . .
 H17B H 0.710928 0.805638 0.657040 0.070 Uiso 1 1 calc R . . . .
 C5 C 0.4501(3) 0.2265(8) 0.5075(6) 0.072(3) Uani 1 1 d . . . . .
 H5 H 0.442210 0.275742 0.538329 0.087 Uiso 1 1 calc R . . . .
 C7 C 0.5131(2) 0.3366(7) 0.5447(5) 0.054(2) Uani 1 1 d . . . . .
 H7A H 0.497671 0.403690 0.533598 0.065 Uiso 1 1 calc R . . . .
 H7B H 0.533557 0.344230 0.522539 0.065 Uiso 1 1 calc R . . . .
 C18 C 0.7029(3) 0.7088(7) 0.5572(6) 0.063(2) Uani 1 1 d . . . . .
 H18A H 0.677552 0.741116 0.519769 0.075 Uiso 1 1 calc R . . . .
 H18B H 0.724623 0.740896 0.545816 0.075 Uiso 1 1 calc R . . . .
 C13 C 0.6220(3) 0.7825(7) 0.7815(6) 0.064(2) Uani 1 1 d . . . . .
 H13 H 0.638499 0.842970 0.802653 0.077 Uiso 1 1 calc R . . . .
 C20 C 0.7044(3) 0.4464(9) 0.4608(6) 0.078(3) Uani 1 1 d . . . . .
 H20A H 0.698774 0.423022 0.404245 0.093 Uiso 1 1 calc R . . . .
 H20B H 0.732347 0.428890 0.495804 0.093 Uiso 1 1 calc R . . . .
 C4 C 0.4855(2) 0.2432(7) 0.5017(5) 0.0509(19) Uani 1 1 d . . . . .
 C22 C 0.7134(3) 0.2470(8) 0.5872(5) 0.070(3) Uani 1 1 d . . . . .
 H22A H 0.719455 0.169681 0.592135 0.084 Uiso 1 1 calc R . . . .
 H22B H 0.738610 0.287016 0.604631 0.084 Uiso 1 1 calc R . . . .
 C21 C 0.6859(3) 0.2754(8) 0.4970(6) 0.075(3) Uani 1 1 d . . . . .
 H21A H 0.698697 0.253829 0.460240 0.090 Uiso 1 1 calc R . . . .
 H21B H 0.660545 0.236494 0.480215 0.090 Uiso 1 1 calc R . . . .
 C6 C 0.4250(3) 0.1408(8) 0.4702(7) 0.080(3) Uani 1 1 d . . . . .
 H6 H 0.400409 0.134024 0.474562 0.097 Uiso 1 1 calc R . . . .
 C12 C 0.5908(3) 0.7621(8) 0.8059(6) 0.069(3) Uani 1 1 d . . . . .
 C3A C 0.4923(6) 0.1906(17) 0.4404(14) 0.069(4) Uani 0.553(17) 1 d . U P A 2
 H3A H 0.512907 0.213048 0.425334 0.083 Uiso 0.553(17) 1 calc R . P A 2
 C2A C 0.4670(7) 0.100(2) 0.3992(15) 0.090(5) Uani 0.553(17) 1 d . U P A 2
 H2A H 0.470276 0.063153 0.355896 0.108 Uiso 0.553(17) 1 calc R . P A 2
 C2B C 0.4755(9) 0.052(3) 0.4413(19) 0.090(5) Uani 0.447(17) 1 d . U P A 1
 H2B H 0.485364 -0.013459 0.429688 0.108 Uiso 0.447(17) 1 calc R . P A 1
 C3B C 0.5012(8) 0.148(2) 0.4761(16) 0.069(4) Uani 0.447(17) 1 d . U P A 1
 H3B H 0.527860 0.147408 0.481832 0.083 Uiso 0.447(17) 1 calc R . 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
 Sm1 O4 2.320(4) . ?
 Sm1 O1 2.324(4) . ?
 Sm1 O2 2.704(5) . ?
 Sm1 O8 2.531(5) . ?
 Sm1 O6 2.528(5) . ?
 Sm1 O9 2.576(5) . ?
 Sm1 O3 2.719(5) . ?
 Sm1 O5 2.588(5) . ?
 Sm1 N3 2.706(6) . ?
 Sm1 N2 2.625(6) . ?
 Cl3 C26 1.763(7) . ?
 Cl2 C12 1.743(8) . ?
 Cl1 C1 1.740(11) . ?
 O4 C29 1.310(7) . ?
 O1 C15 1.286(8) . ?
 O10 N5 1.224(8) . ?
 O2 C19 1.467(9) . ?
 O2 C18 1.427(10) . ?
 O8 N5 1.271(8) . ?
 O6 N4 1.250(8) . ?
 O7 N4 1.215(7) . ?
 O9 N5 1.259(8) . ?
 O3 C20 1.413(9) . ?
 O3 C21 1.446(11) . ?
 O5 N4 1.273(7) . ?
 N1 C9 1.484(9) . ?
 N1 C30 1.503(8) . ?
 N1 C8 1.487(8) . ?
 N3 C23 1.279(9) . ?
 N3 C22 1.447(9) . ?
 N2 C16 1.261(9) . ?
 N2 C17 1.468(9) . ?
 C29 C28 1.391(9) . ?
 C29 C24 1.419(9) . ?
 C9 C10 1.490(10) . ?
 C30 C28 1.480(10) . ?
 C28 C27 1.394(9) . ?
 C8 C7 1.516(10) . ?
 C24 C23 1.450(9) . ?
 C24 C25 1.392(9) . ?
 C26 C25 1.369(10) . ?
 C26 C27 1.375(10) . ?
 C19 C20 1.444(14) . ?
 C10 C15 1.432(9) . ?
 C10 C11 1.374(10) . ?
 C15 C14 1.428(10) . ?
 C1 C6 1.336(15) . ?
 C1 C2A 1.45(3) . ?
 C1 C2B 1.36(3) . ?
 C14 C16 1.455(10) . ?
 C14 C13 1.382(11) . ?
 C11 C12 1.386(11) . ?
 C17 C18 1.492(11) . ?
 C5 C4 1.342(11) . ?
 C5 C6 1.369(12) . ?
 C7 C4 1.507(11) . ?
 C13 C12 1.382(11) . ?
 C4 C3A 1.36(2) . ?
 C4 C3B 1.45(3) . ?
 C22 C21 1.527(12) . ?
 C3A C2A 1.44(3) . ?
 C2B C3B 1.47(4) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O4 Sm1 O1 69.59(16) . . ?
 O4 Sm1 O2 169.94(16) . . ?
 O4 Sm1 O8 70.91(16) . . ?
 O4 Sm1 O6 70.49(16) . . ?
 O4 Sm1 O9 116.23(15) . . ?
 O4 Sm1 O3 112.36(17) . . ?
 O4 Sm1 O5 108.45(16) . . ?
 O4 Sm1 N3 65.36(16) . . ?
 O4 Sm1 N2 126.20(17) . . ?
 O1 Sm1 O2 120.32(17) . . ?
 O1 Sm1 O8 75.37(16) . . ?
 O1 Sm1 O6 82.67(16) . . ?
 O1 Sm1 O9 74.03(15) . . ?
 O1 Sm1 O3 143.65(16) . . ?
 O1 Sm1 O5 125.46(16) . . ?
 O1 Sm1 N3 134.81(17) . . ?
 O1 Sm1 N2 68.57(17) . . ?
 O2 Sm1 O3 58.99(17) . . ?
 O2 Sm1 N3 104.82(16) . . ?
 O8 Sm1 O2 108.68(15) . . ?
 O8 Sm1 O9 49.98(17) . . ?
 O8 Sm1 O3 71.71(16) . . ?
 O8 Sm1 O5 158.32(17) . . ?
 O8 Sm1 N3 92.96(18) . . ?
 O8 Sm1 N2 126.62(18) . . ?
 O6 Sm1 O2 111.00(16) . . ?
 O6 Sm1 O8 140.24(16) . . ?
 O6 Sm1 O9 150.36(17) . . ?
 O6 Sm1 O3 133.26(17) . . ?
 O6 Sm1 O5 49.65(16) . . ?
 O6 Sm1 N3 79.46(18) . . ?
 O6 Sm1 N2 72.05(18) . . ?
 O9 Sm1 O2 67.75(15) . . ?
 O9 Sm1 O3 73.19(16) . . ?
 O9 Sm1 O5 135.31(16) . . ?
 O9 Sm1 N3 130.11(17) . . ?
 O9 Sm1 N2 82.38(18) . . ?
 O5 Sm1 O2 68.01(16) . . ?
 O5 Sm1 O3 89.40(17) . . ?
 O5 Sm1 N3 68.33(18) . . ?
 O5 Sm1 N2 72.12(18) . . ?
 N3 Sm1 O3 62.69(17) . . ?
 N2 Sm1 O2 62.54(17) . . ?
 N2 Sm1 O3 121.41(18) . . ?
 N2 Sm1 N3 140.24(19) . . ?
 C29 O4 Sm1 137.3(4) . . ?
 C15 O1 Sm1 137.6(4) . . ?
 C19 O2 Sm1 117.0(5) . . ?
 C18 O2 Sm1 116.7(4) . . ?
 C18 O2 C19 112.6(6) . . ?
 N5 O8 Sm1 96.6(4) . . ?
 N4 O6 Sm1 98.5(4) . . ?
 N5 O9 Sm1 94.8(4) . . ?
 C20 O3 Sm1 122.1(5) . . ?
 C20 O3 C21 111.7(7) . . ?
 C21 O3 Sm1 114.7(4) . . ?
 N4 O5 Sm1 95.0(4) . . ?
 O10 N5 O8 122.0(6) . . ?
 O10 N5 O9 120.9(7) . . ?
 O9 N5 O8 117.1(6) . . ?
 C9 N1 C30 112.5(5) . . ?
 C9 N1 C8 112.8(5) . . ?
 C8 N1 C30 110.2(5) . . ?
 C23 N3 Sm1 130.2(5) . . ?
 C23 N3 C22 114.0(7) . . ?
 C22 N3 Sm1 115.6(5) . . ?
 C16 N2 Sm1 129.1(5) . . ?
 C16 N2 C17 115.5(7) . . ?
 C17 N2 Sm1 115.3(5) . . ?
 O4 C29 C28 119.6(6) . . ?
 O4 C29 C24 121.5(6) . . ?
 C28 C29 C24 118.9(6) . . ?
 N1 C9 C10 114.3(6) . . ?
 C28 C30 N1 114.0(5) . . ?
 C29 C28 C30 120.4(6) . . ?
 C29 C28 C27 119.8(6) . . ?
 C27 C28 C30 119.5(6) . . ?
 N1 C8 C7 113.5(6) . . ?
 C29 C24 C23 121.2(6) . . ?
 C25 C24 C29 120.2(6) . . ?
 C25 C24 C23 118.5(6) . . ?
 C25 C26 Cl3 118.5(6) . . ?
 C25 C26 C27 121.5(7) . . ?
 C27 C26 Cl3 120.0(5) . . ?
 C20 C19 O2 108.8(6) . . ?
 N3 C23 C24 125.2(7) . . ?
 O6 N4 O5 116.8(5) . . ?
 O7 N4 O6 122.0(6) . . ?
 O7 N4 O5 121.2(6) . . ?
 C15 C10 C9 118.3(6) . . ?
 C11 C10 C9 120.8(6) . . ?
 C11 C10 C15 120.7(7) . . ?
 C26 C25 C24 119.3(7) . . ?
 O1 C15 C10 119.6(6) . . ?
 O1 C15 C14 122.9(6) . . ?
 C14 C15 C10 117.5(6) . . ?
 C26 C27 C28 120.2(6) . . ?
 C6 C1 Cl1 120.4(9) . . ?
 C6 C1 C2A 116.9(13) . . ?
 C6 C1 C2B 121.8(14) . . ?
 C2A C1 Cl1 118.8(12) . . ?
 C2B C1 Cl1 115.0(14) . . ?
 C15 C14 C16 120.8(7) . . ?
 C13 C14 C15 120.1(7) . . ?
 C13 C14 C16 119.0(7) . . ?
 N2 C16 C14 128.2(7) . . ?
 C10 C11 C12 120.4(7) . . ?
 N2 C17 C18 109.9(6) . . ?
 C4 C5 C6 123.3(9) . . ?
 C4 C7 C8 110.9(7) . . ?
 O2 C18 C17 106.6(7) . . ?
 C14 C13 C12 120.8(7) . . ?
 O3 C20 C19 109.2(7) . . ?
 C5 C4 C7 122.6(8) . . ?
 C5 C4 C3A 118.2(11) . . ?
 C5 C4 C3B 114.1(12) . . ?
 C3A C4 C7 117.4(11) . . ?
 C3B C4 C7 120.3(12) . . ?
 N3 C22 C21 107.8(7) . . ?
 O3 C21 C22 109.2(8) . . ?
 C1 C6 C5 119.7(10) . . ?
 C11 C12 Cl2 119.5(6) . . ?
 C13 C12 Cl2 120.0(7) . . ?
 C13 C12 C11 120.5(7) . . ?
 C4 C3A C2A 118.8(18) . . ?
 C3A C2A C1 117.7(17) . . ?
 C1 C2B C3B 114(2) . . ?
 C4 C3B C2B 121(2) . . ?

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 O4 C29 C28 129.9(6) . . . . ?
 Sm1 O4 C29 C24 -51.9(9) . . . . ?
 Sm1 O1 C15 C10 -139.2(6) . . . . ?
 Sm1 O1 C15 C14 42.0(11) . . . . ?
 Sm1 O2 C19 C20 -50.6(8) . . . . ?
 Sm1 O2 C18 C17 44.3(8) . . . . ?
 Sm1 O8 N5 O10 -165.9(6) . . . . ?
 Sm1 O8 N5 O9 12.6(6) . . . . ?
 Sm1 O6 N4 O7 179.0(6) . . . . ?
 Sm1 O6 N4 O5 0.0(6) . . . . ?
 Sm1 O9 N5 O10 166.2(6) . . . . ?
 Sm1 O9 N5 O8 -12.4(6) . . . . ?
 Sm1 O3 C20 C19 -34.0(10) . . . . ?
 Sm1 O3 C21 C22 -46.5(9) . . . . ?
 Sm1 O5 N4 O6 0.0(6) . . . . ?
 Sm1 O5 N4 O7 -179.0(6) . . . . ?
 Sm1 N3 C23 C24 -0.3(11) . . . . ?
 Sm1 N3 C22 C21 -47.6(9) . . . . ?
 Sm1 N2 C16 C14 -3.3(12) . . . . ?
 Sm1 N2 C17 C18 48.9(8) . . . . ?
 Cl3 C26 C25 C24 -178.3(5) . . . . ?
 Cl3 C26 C27 C28 177.5(5) . . . . ?
 Cl1 C1 C6 C5 -177.7(10) . . . . ?
 Cl1 C1 C2A C3A 177.9(15) . . . . ?
 Cl1 C1 C2B C3B 173.8(17) . . . . ?
 O4 C29 C28 C30 -9.6(9) . . . . ?
 O4 C29 C28 C27 176.5(6) . . . . ?
 O4 C29 C24 C23 0.0(10) . . . . ?
 O4 C29 C24 C25 -177.3(6) . . . . ?
 O1 C15 C14 C16 -1.5(12) . . . . ?
 O1 C15 C14 C13 176.4(8) . . . . ?
 O2 C19 C20 O3 52.7(10) . . . . ?
 N1 C9 C10 C15 53.8(9) . . . . ?
 N1 C9 C10 C11 -130.6(7) . . . . ?
 N1 C30 C28 C29 39.0(9) . . . . ?
 N1 C30 C28 C27 -147.2(6) . . . . ?
 N1 C8 C7 C4 177.4(6) . . . . ?
 N3 C22 C21 O3 61.9(10) . . . . ?
 N2 C17 C18 O2 -60.3(9) . . . . ?
 C29 C28 C27 C26 2.3(10) . . . . ?
 C29 C24 C23 N3 19.9(11) . . . . ?
 C29 C24 C25 C26 -0.7(10) . . . . ?
 C9 N1 C30 C28 -163.1(6) . . . . ?
 C9 N1 C8 C7 65.7(8) . . . . ?
 C9 C10 C15 O1 -2.1(10) . . . . ?
 C9 C10 C15 C14 176.8(7) . . . . ?
 C9 C10 C11 C12 -174.6(8) . . . . ?
 C30 N1 C9 C10 59.7(8) . . . . ?
 C30 N1 C8 C7 -167.6(6) . . . . ?
 C30 C28 C27 C26 -171.6(6) . . . . ?
 C28 C29 C24 C23 178.2(6) . . . . ?
 C28 C29 C24 C25 0.9(10) . . . . ?
 C8 N1 C9 C10 -174.9(6) . . . . ?
 C8 N1 C30 C28 70.1(7) . . . . ?
 C8 C7 C4 C5 72.4(11) . . . . ?
 C8 C7 C4 C3A -123.2(13) . . . . ?
 C8 C7 C4 C3B -86.6(15) . . . . ?
 C24 C29 C28 C30 172.1(6) . . . . ?
 C24 C29 C28 C27 -1.7(10) . . . . ?
 C19 O2 C18 C17 -176.4(6) . . . . ?
 C23 N3 C22 C21 128.3(8) . . . . ?
 C23 C24 C25 C26 -178.1(7) . . . . ?
 C10 C15 C14 C16 179.7(7) . . . . ?
 C10 C15 C14 C13 -2.4(12) . . . . ?
 C10 C11 C12 Cl2 178.5(7) . . . . ?
 C10 C11 C12 C13 -1.8(16) . . . . ?
 C25 C24 C23 N3 -162.8(7) . . . . ?
 C25 C26 C27 C28 -2.1(11) . . . . ?
 C15 C10 C11 C12 0.9(13) . . . . ?
 C15 C14 C16 N2 -13.9(13) . . . . ?
 C15 C14 C13 C12 1.6(14) . . . . ?
 C27 C26 C25 C24 1.3(11) . . . . ?
 C1 C2B C3B C4 7(4) . . . . ?
 C14 C13 C12 Cl2 -179.8(8) . . . . ?
 C14 C13 C12 C11 0.6(16) . . . . ?
 C16 N2 C17 C18 -133.6(8) . . . . ?
 C16 C14 C13 C12 179.5(9) . . . . ?
 C11 C10 C15 O1 -177.7(7) . . . . ?
 C11 C10 C15 C14 1.2(11) . . . . ?
 C17 N2 C16 C14 179.6(8) . . . . ?
 C5 C4 C3A C2A -16(2) . . . . ?
 C5 C4 C3B C2B 13(3) . . . . ?
 C7 C4 C3A C2A 178.8(15) . . . . ?
 C7 C4 C3B C2B 174.2(19) . . . . ?
 C18 O2 C19 C20 170.2(7) . . . . ?
 C13 C14 C16 N2 168.2(8) . . . . ?
 C20 O3 C21 C22 97.7(9) . . . . ?
 C4 C5 C6 C1 2.0(19) . . . . ?
 C4 C3A C2A C1 -2(3) . . . . ?
 C22 N3 C23 C24 -175.4(7) . . . . ?
 C21 O3 C20 C19 -175.2(8) . . . . ?
 C6 C1 C2A C3A 20(3) . . . . ?
 C6 C1 C2B C3B -25(3) . . . . ?
 C6 C5 C4 C7 -178.6(10) . . . . ?
 C6 C5 C4 C3A 17.1(19) . . . . ?
 C6 C5 C4 C3B -18.4(18) . . . . ?
 C2A C1 C6 C5 -20(2) . . . . ?
 C2B C1 C6 C5 22(3) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'



#===END
data_Sm2b
_audit_creation_date              2017-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number      '2016/6'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst., 40, 786-790;
Palatinus, L. & van der Lee, A. (2008). J. Appl. Cryst. 41, 975-984;
Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012). J. Appl. Cryst. 45,
 575-580.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C31 H31 Cl2 F3 N5 O10 Sm, C H3 O'
_chemical_formula_sum             'C32 H34 Cl2 F3 N5 O11 Sm'
_chemical_formula_weight          942.89
_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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sm' 'Sm' -0.1638 3.4418
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                    9.0543(4)
_cell_length_b                    12.2120(5)
_cell_length_c                    17.2380(8)
_cell_angle_alpha                 71.923(2)
_cell_angle_beta                  77.1862(19)
_cell_angle_gamma                 79.840(2)
_cell_volume                      1754.88(14)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     9807
_cell_measurement_temperature     150(2)
_cell_measurement_theta_max       26.36
_cell_measurement_theta_min       2.32
_shelx_estimated_absorpt_T_max    0.737
_shelx_estimated_absorpt_T_min    0.580
_exptl_absorpt_coefficient_mu     1.910
_exptl_absorpt_correction_T_max   0.7454
_exptl_absorpt_correction_T_min   0.6358
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8530.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'colourless'
_exptl_crystal_density_diffrn     1.784
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        'block'
_exptl_crystal_F_000              944
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.17
_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0583
_diffrn_reflns_av_unetI/netI      0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_number             28235
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.022
_diffrn_reflns_theta_min          2.323
_diffrn_ambient_temperature       150.0
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 5836
_reflns_number_total              6907
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max          1.027
_refine_diff_density_min          -1.035
_refine_diff_density_rms          0.111
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.066
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      488
_refine_ls_number_reflns          6907
_refine_ls_number_restraints      13
_refine_ls_R_factor_all           0.0453
_refine_ls_R_factor_gt            0.0313
_refine_ls_restrained_S_all       1.078
_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)+(0.0280P)²+1.4910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0649
_refine_ls_wR_factor_ref          0.0696
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-N1
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 N1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C31(H31A,H31B), C8(H8A,H8B), C10(H10A,H10B), C18(H18A,H18B),
 C9(H9A,H9B), C23(H23A,H23B), C22(H22A,H22B), C19(H19A,H19B), C21(H21A,H21B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C24(H24), C26(H26), C17(H17), C28(H28), C4(H4), C12(H12), C3(H3),
 C6(H6), C7(H7)
4.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Sm1 Sm 0.32578(2) 0.34772(2) 0.31675(2) 0.01422(6) Uani 1 1 d . . . . .
 Cl1 Cl 1.02134(10) -0.13588(8) 0.34281(6) 0.0245(2) Uani 1 1 d . . . . .
 Cl2 Cl 0.92759(11) 0.77665(9) 0.18856(7) 0.0301(2) Uani 1 1 d . . . . .
 O1 O 0.4799(3) 0.4705(2) 0.21286(15) 0.0159(5) Uani 1 1 d . . . . .
 O4 O 0.5386(3) 0.2437(2) 0.26056(15) 0.0191(5) Uani 1 1 d . . . . .
 O8 O 0.3091(3) 0.3045(2) 0.47287(16) 0.0229(6) Uani 1 1 d . . . . .
 F1 F 0.6764(3) -0.0424(2) -0.17841(16) 0.0436(7) Uani 1 1 d . . . . .
 O6 O 0.2735(3) 0.3132(2) 0.18765(16) 0.0236(6) Uani 1 1 d . . . . .
 F2 F 0.5786(3) 0.0996(2) -0.26712(15) 0.0402(6) Uani 1 1 d . . . . .
 O3 O 0.0664(3) 0.2424(2) 0.35091(15) 0.0193(5) Uani 1 1 d . . . . .
 F3 F 0.4328(3) -0.0060(3) -0.16679(18) 0.0518(8) Uani 1 1 d . . . . .
 O2 O 0.0501(3) 0.4406(2) 0.38998(16) 0.0211(6) Uani 1 1 d . . . . .
 O9 O 0.5353(3) 0.3205(2) 0.39957(17) 0.0265(6) Uani 1 1 d . . . . .
 O5 O 0.1570(3) 0.4709(2) 0.21351(16) 0.0232(6) Uani 1 1 d . . . . .
 O10 O 0.5059(4) 0.2705(3) 0.53425(18) 0.0436(8) Uani 1 1 d . . . . .
 N3 N 0.3484(3) 0.1196(3) 0.39326(18) 0.0167(6) Uani 1 1 d . . . . .
 N2 N 0.3207(3) 0.5405(3) 0.35177(18) 0.0171(6) Uani 1 1 d . . . . .
 O7 O 0.1471(3) 0.4373(3) 0.09800(17) 0.0408(8) Uani 1 1 d . . . . .
 N1 N 0.7205(3) 0.3463(2) 0.12722(18) 0.0151(6) Uani 1 1 d D . . . .
 H1 H 0.619502 0.342722 0.165379 0.018 Uiso 1 1 calc DR . . . .
 C15 C 0.6127(4) 0.0551(3) 0.3440(2) 0.0159(7) Uani 1 1 d . . . . .
 N5 N 0.4524(4) 0.2984(3) 0.4704(2) 0.0252(8) Uani 1 1 d . . . . .
 C14 C 0.7289(4) -0.0370(3) 0.3597(2) 0.0188(8) Uani 1 1 d . . . . .
 H14 H 0.707000 -0.107379 0.401051 0.023 Uiso 1 1 calc R . . . .
 C20 C -0.0748(4) 0.2854(3) 0.3958(2) 0.0221(8) Uani 1 1 d . . . . .
 H20A H -0.076846 0.254142 0.456299 0.027 Uiso 1 1 calc R . . . .
 H20B H -0.162549 0.261162 0.382351 0.027 Uiso 1 1 calc R . . . .
 N4 N 0.1909(3) 0.4078(3) 0.16474(19) 0.0221(7) Uani 1 1 d . . . . .
 C24 C 0.4254(4) 0.6075(3) 0.3293(2) 0.0190(8) Uani 1 1 d . . . . .
 H24 H 0.411343 0.667940 0.355047 0.023 Uiso 1 1 calc R . . . .
 C16 C 0.6442(4) 0.1586(3) 0.2806(2) 0.0152(7) Uani 1 1 d . . . . .
 C31 C 0.7428(4) 0.4723(3) 0.0901(2) 0.0183(8) Uani 1 1 d . . . . .
 H31A H 0.847158 0.478274 0.057356 0.022 Uiso 1 1 calc R . . . .
 H31B H 0.670106 0.509206 0.051632 0.022 Uiso 1 1 calc R . . . .
 C8 C 0.5813(4) 0.3378(3) 0.0176(2) 0.0204(8) Uani 1 1 d . . . . .
 H8A H 0.484990 0.341164 0.057838 0.025 Uiso 1 1 calc R . . . .
 H8B H 0.596328 0.417830 -0.017245 0.025 Uiso 1 1 calc R . . . .
 C26 C 0.6721(4) 0.6739(3) 0.2613(2) 0.0190(8) Uani 1 1 d . . . . .
 H26 H 0.657417 0.720461 0.298126 0.023 Uiso 1 1 calc R . . . .
 C17 C 0.4606(4) 0.0397(3) 0.3915(2) 0.0183(8) Uani 1 1 d . . . . .
 H17 H 0.442388 -0.036588 0.424445 0.022 Uiso 1 1 calc R . . . .
 C10 C 0.8385(4) 0.2824(3) 0.1787(2) 0.0174(8) Uani 1 1 d . . . . .
 H10A H 0.854472 0.331103 0.211867 0.021 Uiso 1 1 calc R . . . .
 H10B H 0.936118 0.269580 0.141439 0.021 Uiso 1 1 calc R . . . .
 C28 C 0.8265(4) 0.6089(3) 0.1479(2) 0.0184(8) Uani 1 1 d . . . . .
 H28 H 0.917894 0.610610 0.108025 0.022 Uiso 1 1 calc R . . . .
 C5 C 0.5707(4) 0.2641(3) -0.0364(2) 0.0177(8) Uani 1 1 d . . . . .
 C18 C 0.2011(4) 0.0807(3) 0.4393(2) 0.0212(8) Uani 1 1 d . . . . .
 H18A H 0.162542 0.116806 0.485163 0.025 Uiso 1 1 calc R . . . .
 H18B H 0.211717 -0.004605 0.462968 0.025 Uiso 1 1 calc R . . . .
 C11 C 0.7965(4) 0.1670(3) 0.2364(2) 0.0148(7) Uani 1 1 d . . . . .
 C25 C 0.5628(4) 0.6006(3) 0.2690(2) 0.0158(7) Uani 1 1 d . . . . .
 C13 C 0.8736(4) -0.0260(3) 0.3158(2) 0.0180(8) Uani 1 1 d . . . . .
 C27 C 0.7994(4) 0.6782(3) 0.2010(2) 0.0183(8) Uani 1 1 d . . . . .
 C29 C 0.7205(4) 0.5376(3) 0.1531(2) 0.0155(7) Uani 1 1 d . . . . .
 C4 C 0.6840(4) 0.2598(3) -0.1053(2) 0.0234(9) Uani 1 1 d . . . . .
 H4 H 0.764915 0.306454 -0.119574 0.028 Uiso 1 1 calc R . . . .
 C30 C 0.5834(4) 0.5331(3) 0.2126(2) 0.0149(7) Uani 1 1 d . . . . .
 C12 C 0.9083(4) 0.0753(3) 0.2534(2) 0.0180(8) Uani 1 1 d . . . . .
 H12 H 1.009043 0.080851 0.222698 0.022 Uiso 1 1 calc R . . . .
 C9 C 0.7143(4) 0.2872(3) 0.0642(2) 0.0165(7) Uani 1 1 d . . . . .
 H9A H 0.706023 0.203891 0.092297 0.020 Uiso 1 1 calc R . . . .
 H9B H 0.811018 0.293029 0.023619 0.020 Uiso 1 1 calc R . . . .
 C23 C 0.1878(4) 0.5716(3) 0.4102(2) 0.0214(8) Uani 1 1 d . . . . .
 H23A H 0.187756 0.652028 0.411579 0.026 Uiso 1 1 calc R . . . .
 H23B H 0.191921 0.519083 0.466622 0.026 Uiso 1 1 calc R . . . .
 C22 C 0.0453(4) 0.5615(3) 0.3829(2) 0.0230(8) Uani 1 1 d . . . . .
 H22A H -0.046503 0.587593 0.418967 0.028 Uiso 1 1 calc R . . . .
 H22B H 0.043827 0.608997 0.324895 0.028 Uiso 1 1 calc R . . . .
 C2 C 0.5603(4) 0.1212(3) -0.1330(2) 0.0212(8) Uani 1 1 d . . . . .
 C19 C 0.0937(4) 0.1178(3) 0.3781(2) 0.0209(8) Uani 1 1 d . . . . .
 H19A H 0.138494 0.087763 0.329747 0.025 Uiso 1 1 calc R . . . .
 H19B H -0.003929 0.085203 0.404362 0.025 Uiso 1 1 calc R . . . .
 C3 C 0.6801(4) 0.1885(3) -0.1530(2) 0.0252(9) Uani 1 1 d . . . . .
 H3 H 0.758708 0.185333 -0.199300 0.030 Uiso 1 1 calc R . . . .
 C6 C 0.4510(4) 0.1976(3) -0.0184(2) 0.0238(8) Uani 1 1 d . . . . .
 H6 H 0.372059 0.200447 0.027764 0.029 Uiso 1 1 calc R . . . .
 C21 C -0.0838(4) 0.4138(3) 0.3707(2) 0.0229(8) Uani 1 1 d . . . . .
 H21A H -0.085523 0.445690 0.310558 0.027 Uiso 1 1 calc R . . . .
 H21B H -0.177235 0.447273 0.401595 0.027 Uiso 1 1 calc R . . . .
 C7 C 0.4453(4) 0.1274(3) -0.0667(2) 0.0247(9) Uani 1 1 d . . . . .
 H7 H 0.362035 0.083376 -0.054145 0.030 Uiso 1 1 calc R . . . .
 C1 C 0.5605(5) 0.0440(4) -0.1854(3) 0.0298(10) Uani 1 1 d . . . . .
 O11 O 1.0002(13) 0.0318(8) 0.0259(6) 0.201(4) Uani 1 1 d . U . . .
 C32 C 1.0530(11) 0.1139(11) 0.0352(8) 0.174(5) Uani 1 1 d . U . . .
 H32A H 1.096763 0.162539 -0.019176 0.262 Uiso 1 1 calc GR . . . .
 H32B H 1.132420 0.083148 0.069310 0.262 Uiso 1 1 calc GR . . . .
 H32C H 0.971057 0.160542 0.062628 0.262 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
 Sm1 O1 2.316(2) . ?
 Sm1 O4 2.310(2) . ?
 Sm1 O8 2.552(3) . ?
 Sm1 O6 2.544(3) . ?
 Sm1 O3 2.739(2) . ?
 Sm1 O2 2.757(2) . ?
 Sm1 O9 2.536(2) . ?
 Sm1 O5 2.549(2) . ?
 Sm1 N3 2.680(3) . ?
 Sm1 N2 2.596(3) . ?
 Sm1 N5 2.968(3) . ?
 Sm1 N4 2.967(3) . ?
 Cl1 C13 1.750(3) . ?
 Cl2 C27 1.749(3) . ?
 O1 C30 1.308(4) . ?
 O4 C16 1.299(4) . ?
 O8 N5 1.278(4) . ?
 F1 C1 1.348(5) . ?
 O6 N4 1.262(4) . ?
 F2 C1 1.347(5) . ?
 O3 C20 1.444(4) . ?
 O3 C19 1.439(4) . ?
 F3 C1 1.332(4) . ?
 O2 C22 1.436(4) . ?
 O2 C21 1.440(4) . ?
 O9 N5 1.260(4) . ?
 O5 N4 1.264(4) . ?
 O10 N5 1.228(4) . ?
 N3 C17 1.280(4) . ?
 N3 C18 1.467(4) . ?
 N2 C24 1.278(4) . ?
 N2 C23 1.464(4) . ?
 O7 N4 1.227(4) . ?
 N1 C31 1.503(4) . ?
 N1 C10 1.495(4) . ?
 N1 C9 1.494(4) . ?
 C15 C14 1.402(5) . ?
 C15 C16 1.416(5) . ?
 C15 C17 1.449(5) . ?
 C14 C13 1.365(5) . ?
 C20 C21 1.484(5) . ?
 C24 C25 1.442(5) . ?
 C16 C11 1.424(5) . ?
 C31 C29 1.496(5) . ?
 C8 C5 1.509(5) . ?
 C8 C9 1.529(5) . ?
 C26 C25 1.407(5) . ?
 C26 C27 1.368(5) . ?
 C10 C11 1.506(5) . ?
 C28 C27 1.386(5) . ?
 C28 C29 1.377(5) . ?
 C5 C4 1.395(5) . ?
 C5 C6 1.392(5) . ?
 C18 C19 1.506(5) . ?
 C11 C12 1.376(5) . ?
 C25 C30 1.423(5) . ?
 C13 C12 1.396(5) . ?
 C29 C30 1.421(5) . ?
 C4 C3 1.379(5) . ?
 C23 C22 1.504(5) . ?
 C2 C3 1.394(5) . ?
 C2 C7 1.377(5) . ?
 C2 C1 1.494(5) . ?
 C6 C7 1.381(5) . ?
 O11 O11 1.354(14) 2_755 ?
 O11 C32 1.250(13) . ?

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 O8 126.96(8) . . ?
 O1 Sm1 O6 78.63(8) . . ?
 O1 Sm1 O3 143.43(8) . . ?
 O1 Sm1 O2 118.88(8) . . ?
 O1 Sm1 O9 84.64(8) . . ?
 O1 Sm1 O5 73.59(8) . . ?
 O1 Sm1 N3 135.10(8) . . ?
 O1 Sm1 N2 69.26(8) . . ?
 O1 Sm1 N5 106.57(9) . . ?
 O1 Sm1 N4 73.14(8) . . ?
 O4 Sm1 O1 69.13(8) . . ?
 O4 Sm1 O8 110.78(8) . . ?
 O4 Sm1 O6 71.19(8) . . ?
 O4 Sm1 O3 112.92(8) . . ?
 O4 Sm1 O2 171.00(8) . . ?
 O4 Sm1 O9 71.11(9) . . ?
 O4 Sm1 O5 114.70(8) . . ?
 O4 Sm1 N3 66.19(8) . . ?
 O4 Sm1 N2 126.06(9) . . ?
 O4 Sm1 N5 90.25(9) . . ?
 O4 Sm1 N4 92.25(9) . . ?
 O8 Sm1 O3 87.70(8) . . ?
 O8 Sm1 O2 68.43(8) . . ?
 O8 Sm1 N3 67.83(8) . . ?
 O8 Sm1 N2 71.07(8) . . ?
 O8 Sm1 N5 25.38(9) . . ?
 O8 Sm1 N4 153.23(8) . . ?
 O6 Sm1 O8 154.00(8) . . ?
 O6 Sm1 O3 68.67(8) . . ?
 O6 Sm1 O2 105.41(8) . . ?
 O6 Sm1 O5 49.95(8) . . ?
 O6 Sm1 N3 91.08(8) . . ?
 O6 Sm1 N2 130.07(9) . . ?
 O6 Sm1 N5 157.84(9) . . ?
 O6 Sm1 N4 24.99(8) . . ?
 O3 Sm1 O2 58.34(7) . . ?
 O3 Sm1 N5 109.90(8) . . ?
 O3 Sm1 N4 70.30(8) . . ?
 O2 Sm1 N5 91.09(9) . . ?
 O2 Sm1 N4 86.65(8) . . ?
 O9 Sm1 O8 50.26(8) . . ?
 O9 Sm1 O6 142.11(8) . . ?
 O9 Sm1 O3 131.55(8) . . ?
 O9 Sm1 O2 112.45(8) . . ?
 O9 Sm1 O5 152.40(8) . . ?
 O9 Sm1 N3 77.24(8) . . ?
 O9 Sm1 N2 72.29(9) . . ?
 O9 Sm1 N5 24.92(9) . . ?
 O9 Sm1 N4 156.05(8) . . ?
 O5 Sm1 O8 134.46(8) . . ?
 O5 Sm1 O3 72.99(8) . . ?
 O5 Sm1 O2 66.30(8) . . ?
 O5 Sm1 N3 130.29(8) . . ?
 O5 Sm1 N2 84.06(9) . . ?
 O5 Sm1 N5 152.12(9) . . ?
 O5 Sm1 N4 25.05(8) . . ?
 N3 Sm1 O3 63.35(8) . . ?
 N3 Sm1 O2 106.01(8) . . ?
 N3 Sm1 N5 69.84(8) . . ?
 N3 Sm1 N4 112.43(9) . . ?
 N2 Sm1 O3 120.99(8) . . ?
 N2 Sm1 O2 62.65(8) . . ?
 N2 Sm1 N3 138.48(9) . . ?
 N2 Sm1 N5 70.61(9) . . ?
 N2 Sm1 N4 106.78(9) . . ?
 N4 Sm1 N5 177.17(9) . . ?
 C30 O1 Sm1 133.8(2) . . ?
 C16 O4 Sm1 142.5(2) . . ?
 N5 O8 Sm1 95.8(2) . . ?
 N4 O6 Sm1 96.6(2) . . ?
 C20 O3 Sm1 121.59(19) . . ?
 C19 O3 Sm1 113.13(18) . . ?
 C19 O3 C20 111.6(3) . . ?
 C22 O2 Sm1 113.20(19) . . ?
 C22 O2 C21 113.0(3) . . ?
 C21 O2 Sm1 115.9(2) . . ?
 N5 O9 Sm1 97.1(2) . . ?
 N4 O5 Sm1 96.31(19) . . ?
 C17 N3 Sm1 131.5(2) . . ?
 C17 N3 C18 115.9(3) . . ?
 C18 N3 Sm1 112.4(2) . . ?
 C24 N2 Sm1 127.9(2) . . ?
 C24 N2 C23 115.5(3) . . ?
 C23 N2 Sm1 116.4(2) . . ?
 C10 N1 C31 111.5(3) . . ?
 C9 N1 C31 113.2(3) . . ?
 C9 N1 C10 110.8(3) . . ?
 C14 C15 C16 119.9(3) . . ?
 C14 C15 C17 118.6(3) . . ?
 C16 C15 C17 121.5(3) . . ?
 O8 N5 Sm1 58.80(17) . . ?
 O9 N5 Sm1 57.99(17) . . ?
 O9 N5 O8 116.7(3) . . ?
 O10 N5 Sm1 175.9(2) . . ?
 O10 N5 O8 121.2(4) . . ?
 O10 N5 O9 122.1(3) . . ?
 C13 C14 C15 120.3(3) . . ?
 O3 C20 C21 107.5(3) . . ?
 O6 N4 Sm1 58.40(17) . . ?
 O6 N4 O5 116.7(3) . . ?
 O5 N4 Sm1 58.64(16) . . ?
 O7 N4 Sm1 174.1(2) . . ?
 O7 N4 O6 121.4(3) . . ?
 O7 N4 O5 121.8(3) . . ?
 N2 C24 C25 126.6(3) . . ?
 O4 C16 C15 122.2(3) . . ?
 O4 C16 C11 119.6(3) . . ?
 C15 C16 C11 118.2(3) . . ?
 C29 C31 N1 113.7(3) . . ?
 C5 C8 C9 110.3(3) . . ?
 C27 C26 C25 120.1(3) . . ?
 N3 C17 C15 126.0(3) . . ?
 N1 C10 C11 113.4(3) . . ?
 C29 C28 C27 119.8(3) . . ?
 C4 C5 C8 120.1(3) . . ?
 C6 C5 C8 121.5(3) . . ?
 C6 C5 C4 118.4(3) . . ?
 N3 C18 C19 106.5(3) . . ?
 C16 C11 C10 119.1(3) . . ?
 C12 C11 C16 120.5(3) . . ?
 C12 C11 C10 119.9(3) . . ?
 C26 C25 C24 117.1(3) . . ?
 C26 C25 C30 119.8(3) . . ?
 C30 C25 C24 122.7(3) . . ?
 C14 C13 Cl1 119.8(3) . . ?
 C14 C13 C12 121.1(3) . . ?
 C12 C13 Cl1 118.9(3) . . ?
 C26 C27 Cl2 119.1(3) . . ?
 C26 C27 C28 121.4(3) . . ?
 C28 C27 Cl2 119.4(3) . . ?
 C28 C29 C31 119.5(3) . . ?
 C28 C29 C30 121.1(3) . . ?
 C30 C29 C31 119.2(3) . . ?
 C3 C4 C5 120.8(3) . . ?
 O1 C30 C25 122.3(3) . . ?
 O1 C30 C29 120.0(3) . . ?
 C29 C30 C25 117.7(3) . . ?
 C11 C12 C13 120.0(3) . . ?
 N1 C9 C8 113.5(3) . . ?
 N2 C23 C22 108.9(3) . . ?
 O2 C22 C23 105.5(3) . . ?
 C3 C2 C1 118.4(3) . . ?
 C7 C2 C3 120.0(3) . . ?
 C7 C2 C1 121.6(3) . . ?
 O3 C19 C18 109.9(3) . . ?
 C4 C3 C2 119.7(4) . . ?
 C7 C6 C5 121.0(4) . . ?
 O2 C21 C20 106.2(3) . . ?
 C2 C7 C6 120.0(3) . . ?
 F1 C1 C2 112.3(3) . . ?
 F2 C1 F1 104.5(3) . . ?
 F2 C1 C2 113.2(3) . . ?
 F3 C1 F1 106.6(3) . . ?
 F3 C1 F2 106.4(3) . . ?
 F3 C1 C2 113.2(3) . . ?
 C32 O11 O11 145.8(16) . 2_755 ?

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 C30 C25 -43.4(5) . . . . ?
 Sm1 O1 C30 C29 138.3(3) . . . . ?
 Sm1 O4 C16 C15 41.0(5) . . . . ?
 Sm1 O4 C16 C11 -140.7(3) . . . . ?
 Sm1 O8 N5 O9 3.7(3) . . . . ?
 Sm1 O8 N5 O10 -175.2(3) . . . . ?
 Sm1 O6 N4 O5 -6.3(3) . . . . ?
 Sm1 O6 N4 O7 173.1(3) . . . . ?
 Sm1 O3 C20 C21 35.7(4) . . . . ?
 Sm1 O3 C19 C18 43.4(3) . . . . ?
 Sm1 O2 C22 C23 -49.1(3) . . . . ?
 Sm1 O2 C21 C20 57.4(3) . . . . ?
 Sm1 O9 N5 O8 -3.8(3) . . . . ?
 Sm1 O9 N5 O10 175.1(3) . . . . ?
 Sm1 O5 N4 O6 6.3(3) . . . . ?
 Sm1 O5 N4 O7 -173.1(3) . . . . ?
 Sm1 N3 C17 C15 -0.3(5) . . . . ?
 Sm1 N3 C18 C19 55.5(3) . . . . ?
 Sm1 N2 C24 C25 10.0(5) . . . . ?
 Sm1 N2 C23 C22 -49.5(3) . . . . ?
 Cl1 C13 C12 C11 -174.0(3) . . . . ?
 O4 C16 C11 C10 11.5(5) . . . . ?
 O4 C16 C11 C12 -176.3(3) . . . . ?
 O3 C20 C21 O2 -58.0(4) . . . . ?
 N3 C18 C19 O3 -66.3(4) . . . . ?
 N2 C24 C25 C26 -172.1(4) . . . . ?
 N2 C24 C25 C30 14.6(6) . . . . ?
 N2 C23 C22 O2 64.5(4) . . . . ?
 N1 C31 C29 C28 132.7(3) . . . . ?
 N1 C31 C29 C30 -53.0(4) . . . . ?
 N1 C10 C11 C16 -42.3(4) . . . . ?
 N1 C10 C11 C12 145.4(3) . . . . ?
 C15 C14 C13 Cl1 173.8(3) . . . . ?
 C15 C14 C13 C12 -1.5(5) . . . . ?
 C15 C16 C11 C10 -170.2(3) . . . . ?
 C15 C16 C11 C12 2.1(5) . . . . ?
 C14 C15 C16 O4 176.1(3) . . . . ?
 C14 C15 C16 C11 -2.2(5) . . . . ?
 C14 C15 C17 N3 169.3(3) . . . . ?
 C14 C13 C12 C11 1.4(5) . . . . ?
 C20 O3 C19 C18 -98.1(3) . . . . ?
 C24 N2 C23 C22 135.7(3) . . . . ?
 C24 C25 C30 O1 -1.4(5) . . . . ?
 C24 C25 C30 C29 176.9(3) . . . . ?
 C16 C15 C14 C13 2.0(5) . . . . ?
 C16 C15 C17 N3 -13.1(5) . . . . ?
 C16 C11 C12 C13 -1.7(5) . . . . ?
 C31 N1 C10 C11 163.2(3) . . . . ?
 C31 N1 C9 C8 -62.1(4) . . . . ?
 C31 C29 C30 O1 1.3(5) . . . . ?
 C31 C29 C30 C25 -177.0(3) . . . . ?
 C8 C5 C4 C3 176.8(3) . . . . ?
 C8 C5 C6 C7 -177.8(3) . . . . ?
 C26 C25 C30 O1 -174.6(3) . . . . ?
 C26 C25 C30 C29 3.7(5) . . . . ?
 C17 N3 C18 C19 -119.8(3) . . . . ?
 C17 C15 C14 C13 179.7(3) . . . . ?
 C17 C15 C16 O4 -1.5(5) . . . . ?
 C17 C15 C16 C11 -179.8(3) . . . . ?
 C10 N1 C31 C29 -64.9(4) . . . . ?
 C10 N1 C9 C8 171.8(3) . . . . ?
 C10 C11 C12 C13 170.6(3) . . . . ?
 C28 C29 C30 O1 175.5(3) . . . . ?
 C28 C29 C30 C25 -2.8(5) . . . . ?
 C5 C8 C9 N1 -172.6(3) . . . . ?
 C5 C4 C3 C2 1.0(6) . . . . ?
 C5 C6 C7 C2 1.0(6) . . . . ?
 C18 N3 C17 C15 173.8(3) . . . . ?
 C25 C26 C27 Cl2 176.0(3) . . . . ?
 C25 C26 C27 C28 -2.0(5) . . . . ?
 C27 C26 C25 C24 -175.0(3) . . . . ?
 C27 C26 C25 C30 -1.4(5) . . . . ?
 C27 C28 C29 C31 173.8(3) . . . . ?
 C27 C28 C29 C30 -0.4(5) . . . . ?
 C29 C28 C27 Cl2 -175.1(3) . . . . ?
 C29 C28 C27 C26 2.9(5) . . . . ?
 C4 C5 C6 C7 1.0(6) . . . . ?
 C9 N1 C31 C29 169.3(3) . . . . ?
 C9 N1 C10 C11 -69.8(4) . . . . ?
 C9 C8 C5 C4 -68.3(4) . . . . ?
 C9 C8 C5 C6 110.5(4) . . . . ?
 C23 N2 C24 C25 -175.9(3) . . . . ?
 C22 O2 C21 C20 -169.7(3) . . . . ?
 C19 O3 C20 C21 173.5(3) . . . . ?
 C3 C2 C7 C6 -2.0(6) . . . . ?
 C3 C2 C1 F1 66.5(5) . . . . ?
 C3 C2 C1 F2 -51.6(5) . . . . ?
 C3 C2 C1 F3 -172.8(4) . . . . ?
 C6 C5 C4 C3 -2.0(6) . . . . ?
 C21 O2 C22 C23 176.6(3) . . . . ?
 C7 C2 C3 C4 1.0(6) . . . . ?
 C7 C2 C1 F1 -113.9(4) . . . . ?
 C7 C2 C1 F2 128.1(4) . . . . ?
 C7 C2 C1 F3 6.9(6) . . . . ?
 C1 C2 C3 C4 -179.3(4) . . . . ?
 C1 C2 C7 C6 178.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



#===END
data_Sm2c
_audit_creation_date              2017-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number      '2016/6'
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst., 40, 786-790;
Palatinus, L. & van der Lee, A. (2008). J. Appl. Cryst. 41, 975-984;
Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012). J. Appl. Cryst. 45,
 575-580.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C32 H36 Cl2 N5 O12 Sm'
_chemical_formula_sum             'C32 H36 Cl2 N5 O12 Sm'
_chemical_formula_weight          903.91
_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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sm' 'Sm' -0.1638 3.4418
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                    8.7792(4)
_cell_length_b                    12.3731(6)
_cell_length_c                    17.5251(8)
_cell_angle_alpha                 72.4379(18)
_cell_angle_beta                  79.6645(19)
_cell_angle_gamma                 77.257(2)
_cell_volume                      1757.16(14)
_cell_formula_units_Z             2
_cell_measurement_reflns_used     9983
_cell_measurement_temperature     150(2)
_cell_measurement_theta_max       26.44
_cell_measurement_theta_min       2.40
_shelx_estimated_absorpt_T_max    0.739
_shelx_estimated_absorpt_T_min    0.583
_exptl_absorpt_coefficient_mu     1.893
_exptl_absorpt_correction_T_max   0.7454
_exptl_absorpt_correction_T_min   0.6730
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0543 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.9029.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'yellow'
_exptl_crystal_density_diffrn     1.708
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        'block'
_exptl_crystal_F_000              910
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.17
_exptl_transmission_factor_max    0.8247
_exptl_transmission_factor_min    0.5871
_diffrn_reflns_av_R_equivalents   0.0348
_diffrn_reflns_av_unetI/netI      0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_number             29196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_theta_max          26.455
_diffrn_reflns_theta_min          2.401
_diffrn_ambient_temperature       150.0
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type   'Bruker APEX-II CCD'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    ?
_diffrn_standards_number          0
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 6483
_reflns_number_total              7202
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection        ?
_computing_data_reduction         'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max          0.988
_refine_diff_density_min          -0.611
_refine_diff_density_rms          0.083
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.057
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      471
_refine_ls_number_reflns          7202
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0278
_refine_ls_R_factor_gt            0.0220
_refine_ls_restrained_S_all       1.057
_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+0.9660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0490
_refine_ls_wR_factor_ref          0.0512
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C20(H20A,H20B), C22(H22A,H22B), C3AA(H3AA,H3AB), C9(H9A,H9B),
 C19(H19A,H19B), C11(H11A,H11B), C24(H24A,H24B), C21(H21A,H21B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C25(H25), C27(H27), C13(H13), C15(H15), C29(H29), C4(H4), C6(H6),
 C3(H3)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      iterative
_atom_sites_solution_secondary    ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Sm1 Sm -0.13762(2) 0.82072(2) 0.32290(2) 0.01388(4) Uani 1 1 d . . . . .
 Cl2 Cl 0.61959(7) 0.33905(5) 0.31977(4) 0.02759(14) Uani 1 1 d . . . . .
 Cl1 Cl 0.44698(8) 1.24415(6) 0.19360(4) 0.03144(15) Uani 1 1 d . . . . .
 O1 O -0.00545(18) 0.94760(13) 0.22048(9) 0.0159(3) Uani 1 1 d . . . . .
 O4 O 0.0955(2) 0.72578(14) 0.27135(10) 0.0236(4) Uani 1 1 d . . . . .
 O6 O -0.32698(19) 0.93587(15) 0.22052(10) 0.0232(4) Uani 1 1 d . . . . .
 O5 O -0.1787(2) 0.78536(15) 0.19283(10) 0.0247(4) Uani 1 1 d . . . . .
 O2 O -0.41527(19) 0.91190(14) 0.39290(10) 0.0215(4) Uani 1 1 d . . . . .
 O9 O -0.1476(2) 0.77398(14) 0.47638(10) 0.0237(4) Uani 1 1 d . . . . .
 O8 O 0.0804(2) 0.79760(16) 0.40997(11) 0.0298(4) Uani 1 1 d . . . . .
 O12 O 0.3270(2) 0.39740(15) -0.04577(11) 0.0265(4) Uani 1 1 d . . . . .
 O3 O -0.38522(19) 0.71399(14) 0.35565(10) 0.0219(4) Uani 1 1 d . . . . .
 O11 O 0.1332(2) 0.48936(15) -0.16019(10) 0.0275(4) Uani 1 1 d . . . . .
 O10 O 0.0499(3) 0.75822(18) 0.54080(13) 0.0476(6) Uani 1 1 d . . . . .
 N2 N -0.1495(2) 1.01101(16) 0.35944(11) 0.0172(4) Uani 1 1 d . . . . .
 N1 N 0.2386(2) 0.82415(15) 0.13470(10) 0.0139(4) Uani 1 1 d . . . . .
 H1 H 0.150420 0.822119 0.179745 0.017 Uiso 1 1 calc R . . . .
 N3 N -0.0822(2) 0.59310(16) 0.39153(11) 0.0156(4) Uani 1 1 d . . . . .
 O7 O -0.3128(2) 0.91241(17) 0.10134(10) 0.0345(5) Uani 1 1 d . . . . .
 N4 N -0.2735(2) 0.87862(18) 0.16975(11) 0.0205(4) Uani 1 1 d . . . . .
 N5 N -0.0040(3) 0.77660(17) 0.47723(13) 0.0258(5) Uani 1 1 d . . . . .
 C30 C 0.3564(3) 0.64595(19) 0.23279(12) 0.0146(4) Uani 1 1 d . . . . .
 C26 C 0.1912(3) 0.53241(19) 0.34093(13) 0.0148(4) Uani 1 1 d . . . . .
 C18 C -0.0496(3) 1.07930(19) 0.33656(13) 0.0181(5) Uani 1 1 d . . . . .
 H18 H -0.065141 1.139266 0.362063 0.022 Uiso 1 1 calc R . . . .
 C25 C 0.0417(3) 0.5157(2) 0.38875(13) 0.0171(5) Uani 1 1 d . . . . .
 H25 H 0.034171 0.439804 0.421408 0.020 Uiso 1 1 calc R . . . .
 C27 C 0.3176(3) 0.43944(19) 0.34948(13) 0.0173(5) Uani 1 1 d . . . . .
 H27 H 0.305445 0.368351 0.388326 0.021 Uiso 1 1 calc R . . . .
 C28 C 0.4583(3) 0.45077(19) 0.30207(14) 0.0177(5) Uani 1 1 d . . . . .
 C31 C 0.2104(3) 0.63787(19) 0.28260(13) 0.0158(5) Uani 1 1 d . . . . .
 C13 C 0.3384(3) 1.0832(2) 0.15326(13) 0.0180(5) Uani 1 1 d . . . . .
 H13 H 0.426769 1.085070 0.112976 0.022 Uiso 1 1 calc R . . . .
 C10 C 0.1942(3) 0.7664(2) 0.08016(13) 0.0171(5) Uani 1 1 d . . . . .
 H10A H 0.085513 0.802019 0.067991 0.021 Uiso 1 1 calc R . . . .
 H10B H 0.193929 0.684371 0.109385 0.021 Uiso 1 1 calc R . . . .
 C16 C 0.0850(3) 1.07378(19) 0.27541(13) 0.0156(5) Uani 1 1 d . . . . .
 C20 C -0.4306(3) 1.0307(2) 0.39032(15) 0.0236(5) Uani 1 1 d . . . . .
 H20A H -0.524252 1.053993 0.426511 0.028 Uiso 1 1 calc R . . . .
 H20B H -0.441076 1.080547 0.334812 0.028 Uiso 1 1 calc R . . . .
 C22 C -0.5306(3) 0.7555(2) 0.39928(15) 0.0247(5) Uani 1 1 d . . . . .
 H22A H -0.525802 0.724523 0.458067 0.030 Uiso 1 1 calc R . . . .
 H22B H -0.619385 0.730351 0.385711 0.030 Uiso 1 1 calc R . . . .
 C14 C 0.3177(3) 1.1499(2) 0.20672(14) 0.0201(5) Uani 1 1 d . . . . .
 C15 C 0.1946(3) 1.1452(2) 0.26707(14) 0.0194(5) Uani 1 1 d . . . . .
 H15 H 0.183180 1.190444 0.303608 0.023 Uiso 1 1 calc R . . . .
 C3AA C 0.3829(3) 0.76004(19) 0.17413(13) 0.0169(5) Uani 1 1 d . . . . .
 H3AA H 0.413313 0.807858 0.203148 0.020 Uiso 1 1 calc R . . . .
 H3AB H 0.470706 0.746243 0.132106 0.020 Uiso 1 1 calc R . . . .
 C5 C 0.2527(3) 0.7002(2) -0.04309(13) 0.0184(5) Uani 1 1 d . . . . .
 C2 C 0.1647(3) 0.5636(2) -0.12304(14) 0.0207(5) Uani 1 1 d . . . . .
 C29 C 0.4784(3) 0.55261(19) 0.24228(13) 0.0160(5) Uani 1 1 d . . . . .
 H29 H 0.575355 0.557698 0.208307 0.019 Uiso 1 1 calc R . . . .
 C9 C 0.3010(3) 0.7728(2) 0.00109(14) 0.0210(5) Uani 1 1 d . . . . .
 H9A H 0.292121 0.853682 -0.032367 0.025 Uiso 1 1 calc R . . . .
 H9B H 0.411753 0.743807 0.011739 0.025 Uiso 1 1 calc R . . . .
 C7 C 0.2627(3) 0.5133(2) -0.06251(14) 0.0190(5) Uani 1 1 d . . . . .
 C19 C -0.2826(3) 1.0401(2) 0.41804(14) 0.0214(5) Uani 1 1 d . . . . .
 H19A H -0.288132 1.119446 0.421227 0.026 Uiso 1 1 calc R . . . .
 H19B H -0.269459 0.986402 0.472182 0.026 Uiso 1 1 calc R . . . .
 C4 C 0.1562(3) 0.7496(2) -0.10371(14) 0.0217(5) Uani 1 1 d . . . . .
 H4 H 0.120179 0.830516 -0.118462 0.026 Uiso 1 1 calc R . . . .
 C12 C 0.2306(3) 1.01395(19) 0.15854(13) 0.0162(5) Uani 1 1 d . . . . .
 C11 C 0.2444(3) 0.94993(19) 0.09641(13) 0.0179(5) Uani 1 1 d . . . . .
 H11A H 0.344916 0.957625 0.060824 0.021 Uiso 1 1 calc R . . . .
 H11B H 0.157531 0.984720 0.062671 0.021 Uiso 1 1 calc R . . . .
 C17 C 0.0988(3) 1.00830(18) 0.21953(13) 0.0142(4) Uani 1 1 d . . . . .
 C24 C -0.2248(3) 0.5504(2) 0.43623(14) 0.0211(5) Uani 1 1 d . . . . .
 H24A H -0.261607 0.581849 0.483344 0.025 Uiso 1 1 calc R . . . .
 H24B H -0.203615 0.465275 0.455631 0.025 Uiso 1 1 calc R . . . .
 C6 C 0.3045(3) 0.5815(2) -0.02245(14) 0.0203(5) Uani 1 1 d . . . . .
 H6 H 0.369307 0.546719 0.019597 0.024 Uiso 1 1 calc R . . . .
 C21 C -0.5535(3) 0.8840(2) 0.37581(15) 0.0255(5) Uani 1 1 d . . . . .
 H21A H -0.565612 0.915754 0.317754 0.031 Uiso 1 1 calc R . . . .
 H21B H -0.648547 0.916013 0.407370 0.031 Uiso 1 1 calc R . . . .
 C3 C 0.1117(3) 0.6810(2) -0.14314(14) 0.0233(5) Uani 1 1 d . . . . .
 H3 H 0.044460 0.715361 -0.184118 0.028 Uiso 1 1 calc R . . . .
 C23 C -0.3467(3) 0.5901(2) 0.37865(15) 0.0228(5) Uani 1 1 d . . . . .
 H23A H -0.305856 0.562592 0.330115 0.027 Uiso 1 1 calc R . . . .
 H23B H -0.442563 0.557464 0.404656 0.027 Uiso 1 1 calc R . . . .
 C1 C 0.0104(3) 0.5303(3) -0.21008(17) 0.0352(7) Uani 1 1 d . . . . .
 H1A H 0.041956 0.589845 -0.258130 0.053 Uiso 1 1 calc GR . . . .
 H1B H -0.084983 0.562981 -0.180198 0.053 Uiso 1 1 calc GR . . . .
 H1C H -0.010475 0.466365 -0.226385 0.053 Uiso 1 1 calc GR . . . .
 C8 C 0.2153(4) 0.3227(2) -0.00704(18) 0.0397(7) Uani 1 1 d . . . . .
 H8A H 0.117217 0.352969 -0.031570 0.060 Uiso 1 1 calc GR . . . .
 H8B H 0.194298 0.318700 0.050501 0.060 Uiso 1 1 calc GR . . . .
 H8C H 0.258198 0.245471 -0.013590 0.060 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
 Sm1 O1 2.3213(15) . ?
 Sm1 O4 2.3021(16) . ?
 Sm1 O6 2.5487(16) . ?
 Sm1 O5 2.5465(17) . ?
 Sm1 O2 2.6959(16) . ?
 Sm1 O9 2.5643(16) . ?
 Sm1 O8 2.5723(17) . ?
 Sm1 O3 2.6758(16) . ?
 Sm1 N2 2.5965(19) . ?
 Sm1 N3 2.6790(19) . ?
 Sm1 N4 2.9584(19) . ?
 Sm1 N5 2.992(2) . ?
 Cl2 C28 1.745(2) . ?
 Cl1 C14 1.741(2) . ?
 O1 C17 1.301(3) . ?
 O4 C31 1.303(3) . ?
 O6 N4 1.264(3) . ?
 O5 N4 1.266(3) . ?
 O2 C20 1.434(3) . ?
 O2 C21 1.435(3) . ?
 O9 N5 1.271(3) . ?
 O8 N5 1.262(3) . ?
 O12 C7 1.382(3) . ?
 O12 C8 1.434(3) . ?
 O3 C22 1.440(3) . ?
 O3 C23 1.440(3) . ?
 O11 C2 1.373(3) . ?
 O11 C1 1.418(3) . ?
 O10 N5 1.227(3) . ?
 N2 C18 1.280(3) . ?
 N2 C19 1.469(3) . ?
 N1 C10 1.498(3) . ?
 N1 C3AA 1.501(3) . ?
 N1 C11 1.506(3) . ?
 N3 C25 1.285(3) . ?
 N3 C24 1.467(3) . ?
 O7 N4 1.230(2) . ?
 C30 C31 1.420(3) . ?
 C30 C3AA 1.512(3) . ?
 C30 C29 1.383(3) . ?
 C26 C25 1.445(3) . ?
 C26 C27 1.404(3) . ?
 C26 C31 1.416(3) . ?
 C18 C16 1.451(3) . ?
 C27 C28 1.369(3) . ?
 C28 C29 1.397(3) . ?
 C13 C14 1.390(3) . ?
 C13 C12 1.384(3) . ?
 C10 C9 1.519(3) . ?
 C16 C15 1.405(3) . ?
 C16 C17 1.422(3) . ?
 C20 C19 1.505(3) . ?
 C22 C21 1.493(4) . ?
 C14 C15 1.368(3) . ?
 C5 C9 1.513(3) . ?
 C5 C4 1.387(3) . ?
 C5 C6 1.392(3) . ?
 C2 C7 1.395(3) . ?
 C2 C3 1.379(3) . ?
 C7 C6 1.388(3) . ?
 C4 C3 1.396(3) . ?
 C12 C11 1.503(3) . ?
 C12 C17 1.425(3) . ?
 C24 C23 1.504(3) . ?

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 O6 71.70(5) . . ?
 O1 Sm1 O5 74.81(5) . . ?
 O1 Sm1 O2 116.62(5) . . ?
 O1 Sm1 O9 130.17(5) . . ?
 O1 Sm1 O8 88.06(6) . . ?
 O1 Sm1 O3 142.23(5) . . ?
 O1 Sm1 N2 68.72(6) . . ?
 O1 Sm1 N3 134.76(6) . . ?
 O1 Sm1 N4 68.70(5) . . ?
 O1 Sm1 N5 109.53(6) . . ?
 O4 Sm1 O1 68.93(6) . . ?
 O4 Sm1 O6 115.46(6) . . ?
 O4 Sm1 O5 71.29(6) . . ?
 O4 Sm1 O2 174.44(5) . . ?
 O4 Sm1 O9 109.41(6) . . ?
 O4 Sm1 O8 69.89(6) . . ?
 O4 Sm1 O3 116.29(6) . . ?
 O4 Sm1 N2 121.06(6) . . ?
 O4 Sm1 N3 65.83(6) . . ?
 O4 Sm1 N4 92.20(6) . . ?
 O4 Sm1 N5 89.66(6) . . ?
 O6 Sm1 O2 67.64(5) . . ?
 O6 Sm1 O9 135.05(5) . . ?
 O6 Sm1 O8 153.78(6) . . ?
 O6 Sm1 O3 73.00(5) . . ?
 O6 Sm1 N2 87.18(6) . . ?
 O6 Sm1 N3 128.69(5) . . ?
 O6 Sm1 N4 25.15(5) . . ?
 O6 Sm1 N5 152.07(6) . . ?
 O5 Sm1 O6 50.06(5) . . ?
 O5 Sm1 O2 109.45(5) . . ?
 O5 Sm1 O9 154.38(5) . . ?
 O5 Sm1 O8 141.01(6) . . ?
 O5 Sm1 O3 72.47(5) . . ?
 O5 Sm1 N2 130.94(6) . . ?
 O5 Sm1 N3 90.05(5) . . ?
 O5 Sm1 N4 25.20(6) . . ?
 O5 Sm1 N5 157.81(6) . . ?
 O2 Sm1 N4 89.97(5) . . ?
 O2 Sm1 N5 88.43(6) . . ?
 O9 Sm1 O2 67.42(5) . . ?
 O9 Sm1 O8 49.72(6) . . ?
 O9 Sm1 O3 85.23(5) . . ?
 O9 Sm1 N2 71.83(6) . . ?
 O9 Sm1 N3 68.36(5) . . ?
 O9 Sm1 N4 154.99(6) . . ?
 O9 Sm1 N5 24.95(6) . . ?
 O8 Sm1 O2 109.54(6) . . ?
 O8 Sm1 O3 129.55(5) . . ?
 O8 Sm1 N2 69.63(6) . . ?
 O8 Sm1 N3 77.44(6) . . ?
 O8 Sm1 N4 154.93(6) . . ?
 O8 Sm1 N5 24.77(6) . . ?
 O3 Sm1 O2 59.52(5) . . ?
 O3 Sm1 N3 63.72(5) . . ?
 O3 Sm1 N4 73.65(5) . . ?
 O3 Sm1 N5 107.92(6) . . ?
 N2 Sm1 O2 62.89(5) . . ?
 N2 Sm1 O3 122.39(6) . . ?
 N2 Sm1 N3 139.01(6) . . ?
 N2 Sm1 N4 108.20(6) . . ?
 N2 Sm1 N5 68.51(6) . . ?
 N3 Sm1 O2 108.61(5) . . ?
 N3 Sm1 N4 111.93(5) . . ?
 N3 Sm1 N5 71.32(5) . . ?
 N4 Sm1 N5 176.71(6) . . ?
 C17 O1 Sm1 133.20(13) . . ?
 C31 O4 Sm1 148.12(14) . . ?
 N4 O6 Sm1 95.87(13) . . ?
 N4 O5 Sm1 95.91(13) . . ?
 C20 O2 Sm1 114.87(13) . . ?
 C20 O2 C21 113.65(18) . . ?
 C21 O2 Sm1 116.38(14) . . ?
 N5 O9 Sm1 96.72(13) . . ?
 N5 O8 Sm1 96.59(14) . . ?
 C7 O12 C8 114.1(2) . . ?
 C22 O3 Sm1 121.50(14) . . ?
 C23 O3 Sm1 114.69(13) . . ?
 C23 O3 C22 112.03(18) . . ?
 C2 O11 C1 117.6(2) . . ?
 C18 N2 Sm1 128.38(16) . . ?
 C18 N2 C19 115.73(19) . . ?
 C19 N2 Sm1 115.76(14) . . ?
 C10 N1 C3AA 113.74(18) . . ?
 C10 N1 C11 113.46(17) . . ?
 C3AA N1 C11 112.59(17) . . ?
 C25 N3 Sm1 132.25(15) . . ?
 C25 N3 C24 115.47(19) . . ?
 C24 N3 Sm1 112.16(14) . . ?
 O6 N4 Sm1 58.98(11) . . ?
 O6 N4 O5 116.87(18) . . ?
 O5 N4 Sm1 58.89(11) . . ?
 O7 N4 Sm1 170.48(16) . . ?
 O7 N4 O6 121.1(2) . . ?
 O7 N4 O5 122.0(2) . . ?
 O9 N5 Sm1 58.33(11) . . ?
 O8 N5 Sm1 58.64(11) . . ?
 O8 N5 O9 116.97(19) . . ?
 O10 N5 Sm1 179.6(2) . . ?
 O10 N5 O9 121.3(2) . . ?
 O10 N5 O8 121.8(2) . . ?
 C31 C30 C3AA 119.7(2) . . ?
 C29 C30 C31 120.2(2) . . ?
 C29 C30 C3AA 119.8(2) . . ?
 C27 C26 C25 118.9(2) . . ?
 C27 C26 C31 119.4(2) . . ?
 C31 C26 C25 121.6(2) . . ?
 N2 C18 C16 126.2(2) . . ?
 N3 C25 C26 126.5(2) . . ?
 C28 C27 C26 120.3(2) . . ?
 C27 C28 Cl2 119.65(18) . . ?
 C27 C28 C29 121.3(2) . . ?
 C29 C28 Cl2 118.93(18) . . ?
 O4 C31 C30 119.3(2) . . ?
 O4 C31 C26 121.6(2) . . ?
 C26 C31 C30 119.0(2) . . ?
 C12 C13 C14 120.2(2) . . ?
 N1 C10 C9 114.98(18) . . ?
 C15 C16 C18 117.8(2) . . ?
 C15 C16 C17 120.1(2) . . ?
 C17 C16 C18 121.8(2) . . ?
 O2 C20 C19 105.70(19) . . ?
 O3 C22 C21 107.83(19) . . ?
 C13 C14 Cl1 118.98(18) . . ?
 C15 C14 Cl1 120.10(19) . . ?
 C15 C14 C13 120.9(2) . . ?
 C14 C15 C16 120.4(2) . . ?
 N1 C3AA C30 111.88(18) . . ?
 C4 C5 C9 121.2(2) . . ?
 C4 C5 C6 119.0(2) . . ?
 C6 C5 C9 119.8(2) . . ?
 O11 C2 C7 115.3(2) . . ?
 O11 C2 C3 125.0(2) . . ?
 C3 C2 C7 119.6(2) . . ?
 C30 C29 C28 119.7(2) . . ?
 C5 C9 C10 108.91(19) . . ?
 O12 C7 C2 120.5(2) . . ?
 O12 C7 C6 119.6(2) . . ?
 C6 C7 C2 119.8(2) . . ?
 N2 C19 C20 107.86(19) . . ?
 C5 C4 C3 120.3(2) . . ?
 C13 C12 C11 120.4(2) . . ?
 C13 C12 C17 120.7(2) . . ?
 C17 C12 C11 118.8(2) . . ?
 C12 C11 N1 111.75(17) . . ?
 O1 C17 C16 122.8(2) . . ?
 O1 C17 C12 119.5(2) . . ?
 C16 C17 C12 117.6(2) . . ?
 N3 C24 C23 106.68(18) . . ?
 C7 C6 C5 120.8(2) . . ?
 O2 C21 C22 106.0(2) . . ?
 C2 C3 C4 120.5(2) . . ?
 O3 C23 C24 109.85(19) . . ?

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 C17 C16 -45.4(3) . . . . ?
 Sm1 O1 C17 C12 136.94(17) . . . . ?
 Sm1 O4 C31 C30 -158.5(2) . . . . ?
 Sm1 O4 C31 C26 24.4(4) . . . . ?
 Sm1 O6 N4 O5 11.34(19) . . . . ?
 Sm1 O6 N4 O7 -168.88(18) . . . . ?
 Sm1 O5 N4 O6 -11.35(19) . . . . ?
 Sm1 O5 N4 O7 168.88(19) . . . . ?
 Sm1 O2 C20 C19 -48.3(2) . . . . ?
 Sm1 O2 C21 C22 55.7(2) . . . . ?
 Sm1 O9 N5 O8 -0.7(2) . . . . ?
 Sm1 O9 N5 O10 -179.88(19) . . . . ?
 Sm1 O8 N5 O9 0.7(2) . . . . ?
 Sm1 O8 N5 O10 179.87(19) . . . . ?
 Sm1 O3 C22 C21 34.9(2) . . . . ?
 Sm1 O3 C23 C24 43.0(2) . . . . ?
 Sm1 N2 C18 C16 9.0(3) . . . . ?
 Sm1 N2 C19 C20 -50.0(2) . . . . ?
 Sm1 N3 C25 C26 -3.7(3) . . . . ?
 Sm1 N3 C24 C23 53.6(2) . . . . ?
 Cl2 C28 C29 C30 -173.67(17) . . . . ?
 Cl1 C14 C15 C16 176.63(17) . . . . ?
 O2 C20 C19 N2 63.5(2) . . . . ?
 O12 C7 C6 C5 174.3(2) . . . . ?
 O3 C22 C21 O2 -56.2(2) . . . . ?
 O11 C2 C7 O12 2.9(3) . . . . ?
 O11 C2 C7 C6 178.6(2) . . . . ?
 O11 C2 C3 C4 -177.3(2) . . . . ?
 N2 C18 C16 C15 -170.5(2) . . . . ?
 N2 C18 C16 C17 16.1(4) . . . . ?
 N1 C10 C9 C5 173.82(19) . . . . ?
 N3 C24 C23 O3 -64.4(2) . . . . ?
 C26 C27 C28 Cl2 174.07(17) . . . . ?
 C26 C27 C28 C29 -2.5(3) . . . . ?
 C18 N2 C19 C20 133.8(2) . . . . ?
 C18 C16 C15 C14 -175.3(2) . . . . ?
 C18 C16 C17 O1 -1.5(3) . . . . ?
 C18 C16 C17 C12 176.2(2) . . . . ?
 C25 N3 C24 C23 -122.8(2) . . . . ?
 C25 C26 C27 C28 176.6(2) . . . . ?
 C25 C26 C31 O4 2.3(3) . . . . ?
 C25 C26 C31 C30 -174.75(19) . . . . ?
 C27 C26 C25 N3 175.7(2) . . . . ?
 C27 C26 C31 O4 178.6(2) . . . . ?
 C27 C26 C31 C30 1.5(3) . . . . ?
 C27 C28 C29 C30 2.9(3) . . . . ?
 C31 C30 C3AA N1 -39.3(3) . . . . ?
 C31 C30 C29 C28 -1.1(3) . . . . ?
 C31 C26 C25 N3 -8.1(3) . . . . ?
 C31 C26 C27 C28 0.3(3) . . . . ?
 C13 C14 C15 C16 -1.0(3) . . . . ?
 C13 C12 C11 N1 129.2(2) . . . . ?
 C13 C12 C17 O1 176.2(2) . . . . ?
 C13 C12 C17 C16 -1.5(3) . . . . ?
 C10 N1 C3AA C30 -66.5(2) . . . . ?
 C10 N1 C11 C12 159.31(19) . . . . ?
 C20 O2 C21 C22 -167.43(19) . . . . ?
 C22 O3 C23 C24 -100.8(2) . . . . ?
 C14 C13 C12 C11 174.5(2) . . . . ?
 C14 C13 C12 C17 -1.2(3) . . . . ?
 C15 C16 C17 O1 -174.6(2) . . . . ?
 C15 C16 C17 C12 3.0(3) . . . . ?
 C3AA N1 C10 C9 -72.7(2) . . . . ?
 C3AA N1 C11 C12 -69.7(2) . . . . ?
 C3AA C30 C31 O4 7.0(3) . . . . ?
 C3AA C30 C31 C26 -175.84(19) . . . . ?
 C3AA C30 C29 C28 173.7(2) . . . . ?
 C5 C4 C3 C2 -0.8(4) . . . . ?
 C2 C7 C6 C5 -1.5(4) . . . . ?
 C29 C30 C31 O4 -178.2(2) . . . . ?
 C29 C30 C31 C26 -1.1(3) . . . . ?
 C29 C30 C3AA N1 145.9(2) . . . . ?
 C9 C5 C4 C3 -179.3(2) . . . . ?
 C9 C5 C6 C7 -179.5(2) . . . . ?
 C7 C2 C3 C4 0.4(4) . . . . ?
 C19 N2 C18 C16 -175.4(2) . . . . ?
 C4 C5 C9 C10 97.9(3) . . . . ?
 C4 C5 C6 C7 1.0(3) . . . . ?
 C12 C13 C14 Cl1 -175.14(17) . . . . ?
 C12 C13 C14 C15 2.5(3) . . . . ?
 C11 N1 C10 C9 57.7(3) . . . . ?
 C11 N1 C3AA C30 162.67(18) . . . . ?
 C11 C12 C17 O1 0.5(3) . . . . ?
 C11 C12 C17 C16 -177.28(19) . . . . ?
 C17 C16 C15 C14 -1.8(3) . . . . ?
 C17 C12 C11 N1 -55.0(3) . . . . ?
 C24 N3 C25 C26 171.8(2) . . . . ?
 C6 C5 C9 C10 -81.5(3) . . . . ?
 C6 C5 C4 C3 0.1(3) . . . . ?
 C21 O2 C20 C19 174.21(19) . . . . ?
 C3 C2 C7 O12 -174.9(2) . . . . ?
 C3 C2 C7 C6 0.8(4) . . . . ?
 C23 O3 C22 C21 175.79(19) . . . . ?
 C1 O11 C2 C7 167.5(2) . . . . ?
 C1 O11 C2 C3 -14.8(4) . . . . ?
 C8 O12 C7 C2 -71.2(3) . . . . ?
 C8 O12 C7 C6 113.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'



#===END
