# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_LSm2(HMDS)2
_database_code_depnum_ccdc_archive 'CCDC 1991060'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2018-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H84 N6 Si4 Sm2'
_chemical_formula_sum            'C48 H84 N6 Si4 Sm2'
_chemical_formula_weight         1158.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H84N6Si4Sm2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.4659(3)
_cell_length_b                   11.7021(3)
_cell_length_c                   21.3015(6)
_cell_angle_alpha                79.168(2)
_cell_angle_beta                 79.681(2)
_cell_angle_gamma                76.855(2)
_cell_volume                     2705.71(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31714
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      30.0520
_cell_measurement_theta_min      2.8870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1188
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 1 25 0.1097
15 1 12 0.2111
15 2 15 0.2084
6 6 -23 0.1980
-5 -5 24 0.1488
2 15 17 0.1280
1 -14 -18 0.1202
-15 0 -15 0.1643
-4 3 -27 0.1783
-15 -6 3 0.2020
13 12 4 0.1908
0 11 -18 0.1636

_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.275
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.9938 1.0081 25.0172 0.4891 -0.1405 -0.8452
15.0204 0.9716 11.9786 0.6745 0.5442 0.4541
15.0223 1.9708 14.9791 0.7648 0.5021 0.4031
5.9984 5.9885 -23.0198 -0.3262 -0.2548 0.9277
-4.9964 -4.9908 24.0180 0.3912 0.2380 -0.8849
2.0176 14.9880 16.9951 0.7116 -0.7076 -0.0222
0.9854 -13.9937 -18.0008 -0.6477 0.7520 0.2064
-15.0213 0.0282 -14.9800 -0.7324 -0.6181 -0.3663
-4.0146 3.0082 -27.0033 -0.7149 -0.4610 0.4895
-15.0162 -5.9706 3.0284 -0.3850 -0.1745 -0.8930
13.0206 11.9708 3.9743 0.6071 -0.2080 0.7464
-0.0025 10.9965 -18.0107 -0.2663 -0.7335 0.6187

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65776
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.276
_diffrn_reflns_theta_min         2.288
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  57.00   1.00    5.00    --   18.41 -99.00-120.00   77
  2  ω     -8.00  86.00   1.00    5.00    --   18.41  77.00   0.00   94
  3  ω    -53.00  48.00   1.00    5.00    --   18.41 -19.00-150.00  101
  4  ω     -8.00  86.00   1.00    5.00    --   18.41  77.00 120.00   94
  5  ω    -49.00  35.00   1.00    5.00    --   18.41 -57.00 -90.00   84
  6  ω    -49.00  35.00   1.00    5.00    --   18.41 -57.00-180.00   84
  7  ω    -88.00   0.00   1.00    5.00    --  -18.49 -38.00 -60.00   88
  8  ω    -51.00  37.00   1.00    5.00    --   18.41 -38.00  60.00   88
  9  ω      2.00  86.00   1.00    5.00    --   18.41  57.00-120.00   84
 10  ω    -20.00  57.00   1.00    5.00    --   18.41 -99.00 -30.00   77
 11  ω    -20.00  57.00   1.00    5.00    --   18.41 -99.00 120.00   77
 12  ω    -51.00  37.00   1.00    5.00    --   18.41 -38.00   0.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0241677000
_diffrn_orient_matrix_UB_12      0.0162285000
_diffrn_orient_matrix_UB_13      0.0246885000
_diffrn_orient_matrix_UB_21      0.0357625000
_diffrn_orient_matrix_UB_22      -0.0580281000
_diffrn_orient_matrix_UB_23      0.0052916000
_diffrn_orient_matrix_UB_31      0.0475003000
_diffrn_orient_matrix_UB_32      0.0183661000
_diffrn_orient_matrix_UB_33      -0.0231451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13019
_reflns_number_total             14653
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         2.705
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         14653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.116
_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)+(0.0192P)²+8.5419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C23(H23), C32(H32), C41(H41), C42(H42)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C27(H27A,H27B), C29(H29A,H29B), C36(H36A,
 H36B), C38(H38A,H38B), C45(H45A,H45B), C47(H47A,H47B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C33(H33)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.67926(2) 0.25854(2) 0.68025(2) 0.01168(5) Uani 1 1 d . . . . .
Sm2 Sm 0.75190(2) 0.31565(2) 0.81810(2) 0.01173(5) Uani 1 1 d . . . . .
Si1 Si 0.76254(10) 0.17532(9) 0.52336(5) 0.0186(2) Uani 1 1 d . . . . .
Si2 Si 0.50682(10) 0.18174(9) 0.58709(5) 0.0189(2) Uani 1 1 d . . . . .
Si3 Si 0.81598(10) 0.48504(10) 0.91739(5) 0.0208(2) Uani 1 1 d . . . . .
Si4 Si 0.83463(11) 0.23171(10) 0.97509(5) 0.0245(2) Uani 1 1 d . . . . .
N1 N 0.6492(3) 0.2075(3) 0.58629(14) 0.0168(6) Uani 1 1 d . . . . .
N2 N 0.8037(3) 0.3436(3) 0.91169(14) 0.0188(6) Uani 1 1 d . . . . .
N3 N 0.6923(3) 0.4697(2) 0.71323(13) 0.0130(5) Uani 1 1 d . . . . .
N4 N 0.8951(3) 0.2631(2) 0.70479(14) 0.0129(5) Uani 1 1 d . . . . .
N5 N 0.7400(3) 0.1081(2) 0.79062(13) 0.0129(5) Uani 1 1 d . . . . .
N6 N 0.5312(3) 0.3118(3) 0.78973(13) 0.0139(6) Uani 1 1 d . . . . .
C1 C 0.8947(4) 0.2403(4) 0.5281(2) 0.0271(9) Uani 1 1 d . . . . .
H1A H 0.879201 0.323296 0.510736 0.041 Uiso 1 1 calc GR . . . .
H1B H 0.965850 0.200327 0.503709 0.041 Uiso 1 1 calc GR . . . .
H1C H 0.906809 0.230729 0.572408 0.041 Uiso 1 1 calc GR . . . .
C2 C 0.8203(4) 0.0126(4) 0.5228(2) 0.0323(10) Uani 1 1 d . . . . .
H2A H 0.849422 -0.023273 0.562961 0.049 Uiso 1 1 calc GR . . . .
H2B H 0.885155 0.000774 0.487814 0.049 Uiso 1 1 calc GR . . . .
H2C H 0.756046 -0.023305 0.517464 0.049 Uiso 1 1 calc GR . . . .
C3 C 0.7194(5) 0.2396(5) 0.4411(2) 0.0386(11) Uani 1 1 d . . . . .
H3A H 0.660095 0.200490 0.432553 0.058 Uiso 1 1 calc GR . . . .
H3B H 0.789807 0.228114 0.409128 0.058 Uiso 1 1 calc GR . . . .
H3C H 0.686221 0.322965 0.439550 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.4061(4) 0.2389(4) 0.65889(19) 0.0258(8) Uani 1 1 d . . . . .
H4A H 0.451208 0.224296 0.694432 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.339090 0.198971 0.670724 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.376389 0.322741 0.648254 0.039 Uiso 1 1 calc GR . . . .
C5 C 0.5048(4) 0.0206(4) 0.5911(2) 0.0305(9) Uani 1 1 d . . . . .
H5A H 0.538971 -0.003719 0.550018 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.422839 0.009098 0.601806 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.551436 -0.026043 0.623642 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.4281(4) 0.2637(5) 0.5172(2) 0.0364(11) Uani 1 1 d . . . . .
H6A H 0.428312 0.346837 0.512757 0.055 Uiso 1 1 calc GR . . . .
H6B H 0.346070 0.252403 0.524676 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.469367 0.233965 0.478435 0.055 Uiso 1 1 calc GR . . . .
C7 C 0.7369(4) 0.5934(4) 0.8548(2) 0.0315(10) Uani 1 1 d . . . . .
H7A H 0.743945 0.557113 0.817051 0.047 Uiso 1 1 calc GR . . . .
H7B H 0.773163 0.662165 0.843539 0.047 Uiso 1 1 calc GR . . . .
H7C H 0.652986 0.616648 0.871487 0.047 Uiso 1 1 calc GR . . . .
C8 C 0.9770(4) 0.5037(5) 0.9048(2) 0.0399(12) Uani 1 1 d . . . . .
H8A H 1.013968 0.464985 0.942256 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.979025 0.586735 0.897760 0.060 Uiso 1 1 calc GR . . . .
H8C H 1.020345 0.468965 0.867764 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.7410(5) 0.5363(4) 0.9957(2) 0.0332(10) Uani 1 1 d . . . . .
H9A H 0.656904 0.532102 1.002191 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.748266 0.616849 0.994492 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.779229 0.486334 1.030498 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.9677(5) 0.2409(4) 1.0129(3) 0.0483(14) Uani 1 1 d . . . . .
H10A H 1.038474 0.237576 0.980924 0.073 Uiso 1 1 calc GR . . . .
H10B H 0.981085 0.175601 1.047323 0.073 Uiso 1 1 calc GR . . . .
H10C H 0.951525 0.314348 1.029806 0.073 Uiso 1 1 calc GR . . . .
C11 C 0.7039(5) 0.2264(5) 1.0420(2) 0.0498(14) Uani 1 1 d . . . . .
H11A H 0.675166 0.303533 1.054682 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.729761 0.170043 1.078284 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.639849 0.202763 1.027233 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.8759(4) 0.0845(4) 0.9466(2) 0.0327(10) Uani 1 1 d . . . . .
H12A H 0.826932 0.084405 0.914444 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.862281 0.023327 0.982357 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.959726 0.070084 0.928201 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.5765(3) 0.4979(3) 0.69619(16) 0.0144(7) Uani 1 1 d . . . . .
C14 C 0.5813(3) 0.5047(3) 0.63048(17) 0.0165(7) Uani 1 1 d . . . . .
H14 H 0.512874 0.532793 0.606019 0.020 Uiso 1 1 calc R . . . .
C15 C 0.7072(3) 0.4909(3) 0.60425(17) 0.0175(7) Uani 1 1 d . . . . .
H15 H 0.740152 0.505593 0.558408 0.021 Uiso 1 1 calc R . . . .
C16 C 0.7704(3) 0.4751(3) 0.65544(16) 0.0150(7) Uani 1 1 d . . . . .
C17 C 0.9003(3) 0.4730(3) 0.66084(17) 0.0150(7) Uani 1 1 d . . . . .
C18 C 0.9840(3) 0.4583(3) 0.59672(18) 0.0208(8) Uani 1 1 d . . . . .
H18A H 0.955557 0.523275 0.563959 0.025 Uiso 1 1 calc R . . . .
H18B H 0.977692 0.385138 0.583595 0.025 Uiso 1 1 calc R . . . .
C19 C 1.1179(4) 0.4553(4) 0.5990(2) 0.0320(10) Uani 1 1 d . . . . .
H19A H 1.165739 0.432041 0.559918 0.048 Uiso 1 1 calc GR . . . .
H19B H 1.143904 0.399168 0.635314 0.048 Uiso 1 1 calc GR . . . .
H19C H 1.127546 0.532736 0.603163 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.9093(4) 0.5877(3) 0.6844(2) 0.0247(8) Uani 1 1 d . . . . .
H20A H 0.859293 0.592490 0.726017 0.030 Uiso 1 1 calc R . . . .
H20B H 0.992348 0.582187 0.690506 0.030 Uiso 1 1 calc R . . . .
C21 C 0.8707(5) 0.7011(4) 0.6387(3) 0.0443(13) Uani 1 1 d . . . . .
H21A H 0.922662 0.699342 0.598065 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.876321 0.768210 0.657058 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.788644 0.707367 0.632153 0.066 Uiso 1 1 calc GR . . . .
C22 C 0.9316(3) 0.3661(3) 0.71054(16) 0.0137(6) Uani 1 1 d . . . . .
C23 C 1.0011(3) 0.3435(3) 0.76018(18) 0.0190(7) Uani 1 1 d . . . . .
H23 H 1.045802 0.398037 0.770548 0.023 Uiso 1 1 calc R . . . .
C24 C 1.0158(3) 0.2189(3) 0.78353(17) 0.0193(7) Uani 1 1 d . . . . .
H24 H 1.057700 0.176908 0.817017 0.023 Uiso 1 1 calc R . . . .
C25 C 0.9555(3) 0.1733(3) 0.74664(16) 0.0138(6) Uani 1 1 d . . . . .
C26 C 0.9506(3) 0.0491(3) 0.73955(18) 0.0176(7) Uani 1 1 d . . . . .
C27 C 1.0211(3) 0.0205(3) 0.67284(18) 0.0196(7) Uani 1 1 d . . . . .
H27A H 1.017093 -0.059683 0.668795 0.023 Uiso 1 1 calc R . . . .
H27B H 0.981317 0.074151 0.638957 0.023 Uiso 1 1 calc R . . . .
C28 C 1.1542(4) 0.0309(5) 0.6625(2) 0.0366(11) Uani 1 1 d . . . . .
H28A H 1.191819 0.011931 0.620708 0.055 Uiso 1 1 calc GR . . . .
H28B H 1.194996 -0.023306 0.695206 0.055 Uiso 1 1 calc GR . . . .
H28C H 1.159220 0.110591 0.665171 0.055 Uiso 1 1 calc GR . . . .
C29 C 1.0004(4) -0.0426(3) 0.79542(19) 0.0227(8) Uani 1 1 d . . . . .
H29A H 1.083415 -0.037213 0.795853 0.027 Uiso 1 1 calc R . . . .
H29B H 0.953789 -0.022143 0.835895 0.027 Uiso 1 1 calc R . . . .
C30 C 0.9972(5) -0.1707(4) 0.7916(2) 0.0364(11) Uani 1 1 d . . . . .
H30A H 1.050504 -0.195082 0.754227 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.916194 -0.176309 0.788554 0.055 Uiso 1 1 calc GR . . . .
H30C H 1.022770 -0.221388 0.829726 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.8182(3) 0.0518(3) 0.74300(16) 0.0151(7) Uani 1 1 d . . . . .
C32 C 0.7552(3) 0.0006(3) 0.71024(17) 0.0185(7) Uani 1 1 d . . . . .
H32 H 0.791084 -0.053434 0.678766 0.022 Uiso 1 1 calc R . . . .
C33 C 0.6335(3) 0.0173(3) 0.74172(17) 0.0173(7) Uani 1 1 d . . . . .
H33 H 0.569377 -0.007426 0.730654 0.021 Uiso 1 1 calc R . . . .
C34 C 0.6299(3) 0.0778(3) 0.79202(16) 0.0151(7) Uani 1 1 d . . . . .
C35 C 0.5351(3) 0.1082(3) 0.84801(17) 0.0165(7) Uani 1 1 d . . . . .
C36 C 0.4096(3) 0.0904(3) 0.83865(19) 0.0225(8) Uani 1 1 d . . . . .
H36A H 0.389574 0.135822 0.797613 0.027 Uiso 1 1 calc R . . . .
H36B H 0.415506 0.007269 0.836300 0.027 Uiso 1 1 calc R . . . .
C37 C 0.3063(4) 0.1271(5) 0.8917(2) 0.0380(11) Uani 1 1 d . . . . .
H37A H 0.231689 0.116705 0.881233 0.057 Uiso 1 1 calc GR . . . .
H37B H 0.300227 0.208965 0.895035 0.057 Uiso 1 1 calc GR . . . .
H37C H 0.322037 0.078620 0.932123 0.057 Uiso 1 1 calc GR . . . .
C38 C 0.5745(4) 0.0316(3) 0.91124(18) 0.0210(8) Uani 1 1 d . . . . .
H38A H 0.643773 0.056692 0.920565 0.025 Uiso 1 1 calc R . . . .
H38B H 0.509215 0.046725 0.946378 0.025 Uiso 1 1 calc R . . . .
C39 C 0.6074(5) -0.1006(4) 0.9095(2) 0.0363(11) Uani 1 1 d . . . . .
H39A H 0.674773 -0.117232 0.876383 0.054 Uiso 1 1 calc GR . . . .
H39B H 0.539373 -0.126675 0.900536 0.054 Uiso 1 1 calc GR . . . .
H39C H 0.628801 -0.141697 0.950575 0.054 Uiso 1 1 calc GR . . . .
C40 C 0.5310(3) 0.2369(3) 0.84895(16) 0.0156(7) Uani 1 1 d . . . . .
C41 C 0.5185(3) 0.3015(3) 0.89888(17) 0.0177(7) Uani 1 1 d . . . . .
H41 H 0.505851 0.271224 0.945189 0.021 Uiso 1 1 calc R . . . .
C42 C 0.5020(3) 0.4235(3) 0.87002(17) 0.0189(7) Uani 1 1 d . . . . .
H42 H 0.478071 0.492196 0.892964 0.023 Uiso 1 1 calc R . . . .
C43 C 0.5041(3) 0.4256(3) 0.80442(16) 0.0149(7) Uani 1 1 d . . . . .
C44 C 0.4743(3) 0.5247(3) 0.75007(17) 0.0160(7) Uani 1 1 d . . . . .
C45 C 0.3515(3) 0.5205(3) 0.73130(18) 0.0207(7) Uani 1 1 d . . . . .
H45A H 0.337417 0.578233 0.692920 0.025 Uiso 1 1 calc R . . . .
H45B H 0.355898 0.442561 0.720530 0.025 Uiso 1 1 calc R . . . .
C46 C 0.2445(4) 0.5457(4) 0.7839(2) 0.0309(9) Uani 1 1 d . . . . .
H46A H 0.171669 0.541010 0.769076 0.046 Uiso 1 1 calc GR . . . .
H46B H 0.237550 0.623809 0.793900 0.046 Uiso 1 1 calc GR . . . .
H46C H 0.256746 0.488118 0.821899 0.046 Uiso 1 1 calc GR . . . .
C47 C 0.4730(3) 0.6465(3) 0.76810(18) 0.0186(7) Uani 1 1 d . . . . .
H47A H 0.415994 0.657003 0.807125 0.022 Uiso 1 1 calc R . . . .
H47B H 0.552593 0.646316 0.777806 0.022 Uiso 1 1 calc R . . . .
C48 C 0.4396(4) 0.7524(3) 0.7163(2) 0.0307(9) Uani 1 1 d . . . . .
H48A H 0.494018 0.742228 0.676940 0.046 Uiso 1 1 calc GR . . . .
H48B H 0.445494 0.823919 0.730344 0.046 Uiso 1 1 calc GR . . . .
H48C H 0.358228 0.757854 0.708847 0.046 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 N1 2.296(3) . ?
Sm1 N3 2.735(3) . ?
Sm1 N4 2.634(3) . ?
Sm1 N5 2.754(3) . ?
Sm1 N6 2.712(3) . ?
Sm1 C13 2.839(3) . ?
Sm1 C14 2.913(3) . ?
Sm1 C15 2.945(3) . ?
Sm1 C16 2.881(3) . ?
Sm1 C31 2.824(3) . ?
Sm1 C32 2.925(3) . ?
Sm1 C34 2.938(3) . ?
Sm2 N2 2.279(3) . ?
Sm2 N3 2.680(3) . ?
Sm2 N4 2.753(3) . ?
Sm2 N5 2.641(3) . ?
Sm2 N6 2.717(3) . ?
Sm2 C22 2.863(3) . ?
Sm2 C23 2.967(4) . ?
Sm2 C25 2.908(3) . ?
Sm2 C40 2.817(3) . ?
Sm2 C41 2.932(3) . ?
Sm2 C42 2.962(4) . ?
Sm2 C43 2.882(3) . ?
Si1 N1 1.723(3) . ?
Si1 C1 1.869(4) . ?
Si1 C2 1.870(4) . ?
Si1 C3 1.878(4) . ?
Si2 N1 1.723(3) . ?
Si2 C4 1.877(4) . ?
Si2 C5 1.877(4) . ?
Si2 C6 1.871(4) . ?
Si3 N2 1.721(3) . ?
Si3 C7 1.867(4) . ?
Si3 C8 1.873(5) . ?
Si3 C9 1.873(4) . ?
Si4 N2 1.721(3) . ?
Si4 C10 1.881(5) . ?
Si4 C11 1.878(5) . ?
Si4 C12 1.865(4) . ?
N3 C13 1.389(4) . ?
N3 C16 1.387(4) . ?
N4 C22 1.395(4) . ?
N4 C25 1.384(4) . ?
N5 C31 1.387(4) . ?
N5 C34 1.381(4) . ?
N6 C40 1.394(4) . ?
N6 C43 1.379(4) . ?
C13 C14 1.379(5) . ?
C13 C44 1.508(5) . ?
C14 C15 1.435(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.509(5) . ?
C17 C18 1.536(5) . ?
C17 C20 1.548(5) . ?
C17 C22 1.500(5) . ?
C18 C19 1.537(6) . ?
C20 C21 1.518(6) . ?
C22 C23 1.387(5) . ?
C23 C24 1.432(5) . ?
C24 C25 1.378(5) . ?
C25 C26 1.504(5) . ?
C26 C27 1.559(5) . ?
C26 C29 1.543(5) . ?
C26 C31 1.499(5) . ?
C27 C28 1.532(6) . ?
C29 C30 1.525(6) . ?
C31 C32 1.380(5) . ?
C32 C33 1.423(5) . ?
C33 C34 1.381(5) . ?
C34 C35 1.500(5) . ?
C35 C36 1.551(5) . ?
C35 C38 1.550(5) . ?
C35 C40 1.500(5) . ?
C36 C37 1.528(6) . ?
C38 C39 1.512(5) . ?
C40 C41 1.386(5) . ?
C41 C42 1.428(5) . ?
C42 C43 1.389(5) . ?
C43 C44 1.503(5) . ?
C44 C45 1.545(5) . ?
C44 C47 1.542(5) . ?
C45 C46 1.521(5) . ?
C47 C48 1.524(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sm1 N3 132.63(9) . . ?
N1 Sm1 N4 122.73(10) . . ?
N1 Sm1 N5 127.46(9) . . ?
N1 Sm1 N6 133.73(10) . . ?
N1 Sm1 C13 114.44(10) . . ?
N1 Sm1 C14 88.13(10) . . ?
N1 Sm1 C15 86.67(10) . . ?
N1 Sm1 C16 111.21(10) . . ?
N1 Sm1 C31 105.19(10) . . ?
N1 Sm1 C32 80.96(10) . . ?
N1 Sm1 C34 111.58(10) . . ?
N3 Sm1 N5 99.59(8) . . ?
N3 Sm1 C13 28.78(9) . . ?
N3 Sm1 C14 47.43(9) . . ?
N3 Sm1 C15 46.87(9) . . ?
N3 Sm1 C16 28.44(9) . . ?
N3 Sm1 C31 116.55(9) . . ?
N3 Sm1 C32 143.96(9) . . ?
N3 Sm1 C34 113.54(9) . . ?
N4 Sm1 N3 66.82(8) . . ?
N4 Sm1 N5 66.99(9) . . ?
N4 Sm1 N6 103.44(9) . . ?
N4 Sm1 C13 95.44(9) . . ?
N4 Sm1 C14 104.16(9) . . ?
N4 Sm1 C15 81.19(9) . . ?
N4 Sm1 C16 58.26(9) . . ?
N4 Sm1 C31 60.26(9) . . ?
N4 Sm1 C32 84.67(10) . . ?
N4 Sm1 C34 94.79(9) . . ?
N5 Sm1 C13 115.51(9) . . ?
N5 Sm1 C14 143.16(9) . . ?
N5 Sm1 C15 142.08(9) . . ?
N5 Sm1 C16 114.78(9) . . ?
N5 Sm1 C31 28.76(9) . . ?
N5 Sm1 C32 46.97(9) . . ?
N5 Sm1 C34 27.83(9) . . ?
N6 Sm1 N3 66.10(8) . . ?
N6 Sm1 N5 65.81(8) . . ?
N6 Sm1 C13 59.05(9) . . ?
N6 Sm1 C14 83.10(9) . . ?
N6 Sm1 C15 104.51(9) . . ?
N6 Sm1 C16 94.49(9) . . ?
N6 Sm1 C31 94.35(9) . . ?
N6 Sm1 C32 102.07(9) . . ?
N6 Sm1 C34 57.13(9) . . ?
C13 Sm1 C14 27.70(10) . . ?
C13 Sm1 C15 45.62(10) . . ?
C13 Sm1 C16 45.49(10) . . ?
C13 Sm1 C32 160.69(10) . . ?
C13 Sm1 C34 116.03(10) . . ?
C14 Sm1 C15 28.35(10) . . ?
C14 Sm1 C32 168.61(10) . . ?
C14 Sm1 C34 139.12(10) . . ?
C16 Sm1 C14 45.90(10) . . ?
C16 Sm1 C15 27.31(10) . . ?
C16 Sm1 C32 142.13(10) . . ?
C16 Sm1 C34 137.05(10) . . ?
C31 Sm1 C13 140.35(10) . . ?
C31 Sm1 C14 163.29(10) . . ?
C31 Sm1 C15 140.21(10) . . ?
C31 Sm1 C16 118.27(10) . . ?
C31 Sm1 C32 27.69(10) . . ?
C31 Sm1 C34 44.93(10) . . ?
C32 Sm1 C15 152.14(10) . . ?
C32 Sm1 C34 44.94(10) . . ?
C34 Sm1 C15 159.98(10) . . ?
N2 Sm2 N3 131.17(10) . . ?
N2 Sm2 N4 130.19(10) . . ?
N2 Sm2 N5 124.85(10) . . ?
N2 Sm2 N6 129.52(10) . . ?
N2 Sm2 C22 111.07(11) . . ?
N2 Sm2 C23 85.45(11) . . ?
N2 Sm2 C25 110.23(11) . . ?
N2 Sm2 C40 107.67(11) . . ?
N2 Sm2 C41 82.81(11) . . ?
N2 Sm2 C42 85.68(11) . . ?
N2 Sm2 C43 112.06(11) . . ?
N3 Sm2 N4 65.95(8) . . ?
N3 Sm2 N6 66.79(8) . . ?
N3 Sm2 C22 58.94(9) . . ?
N3 Sm2 C23 83.03(9) . . ?
N3 Sm2 C25 94.03(9) . . ?
N3 Sm2 C40 95.70(9) . . ?
N3 Sm2 C41 103.78(9) . . ?
N3 Sm2 C42 80.95(9) . . ?
N3 Sm2 C43 58.09(9) . . ?
N4 Sm2 C22 28.68(9) . . ?
N4 Sm2 C23 46.83(9) . . ?
N4 Sm2 C25 28.14(8) . . ?
N4 Sm2 C40 117.14(9) . . ?
N4 Sm2 C41 144.79(9) . . ?
N4 Sm2 C42 141.89(9) . . ?
N4 Sm2 C43 114.45(9) . . ?
N5 Sm2 N3 103.98(9) . . ?
N5 Sm2 N4 66.90(8) . . ?
N5 Sm2 N6 67.30(9) . . ?
N5 Sm2 C22 95.37(9) . . ?
N5 Sm2 C23 103.20(9) . . ?
N5 Sm2 C25 58.15(9) . . ?
N5 Sm2 C40 60.38(10) . . ?
N5 Sm2 C41 84.72(9) . . ?
N5 Sm2 C42 105.95(10) . . ?
N5 Sm2 C43 95.60(9) . . ?
N6 Sm2 N4 100.21(8) . . ?
N6 Sm2 C22 116.32(9) . . ?
N6 Sm2 C23 143.66(9) . . ?
N6 Sm2 C25 115.00(9) . . ?
N6 Sm2 C40 29.11(9) . . ?
N6 Sm2 C41 47.55(9) . . ?
N6 Sm2 C42 47.02(9) . . ?
N6 Sm2 C43 28.33(9) . . ?
C22 Sm2 C23 27.45(10) . . ?
C22 Sm2 C25 45.09(9) . . ?
C22 Sm2 C41 162.28(10) . . ?
C22 Sm2 C42 138.23(10) . . ?
C22 Sm2 C43 116.90(10) . . ?
C25 Sm2 C23 45.05(10) . . ?
C25 Sm2 C41 141.90(10) . . ?
C25 Sm2 C42 161.87(10) . . ?
C40 Sm2 C22 141.24(10) . . ?
C40 Sm2 C23 162.84(10) . . ?
C40 Sm2 C25 118.32(10) . . ?
C40 Sm2 C41 27.82(10) . . ?
C40 Sm2 C42 45.74(10) . . ?
C40 Sm2 C43 45.59(10) . . ?
C41 Sm2 C23 168.18(10) . . ?
C41 Sm2 C42 28.04(9) . . ?
C42 Sm2 C23 149.35(10) . . ?
C43 Sm2 C23 140.01(10) . . ?
C43 Sm2 C25 137.70(10) . . ?
C43 Sm2 C41 45.69(10) . . ?
C43 Sm2 C42 27.46(10) . . ?
N1 Si1 C1 110.01(17) . . ?
N1 Si1 C2 113.63(18) . . ?
N1 Si1 C3 114.33(19) . . ?
C1 Si1 C2 106.9(2) . . ?
C1 Si1 C3 104.9(2) . . ?
C2 Si1 C3 106.4(2) . . ?
N1 Si2 Sm1 37.90(10) . . ?
N1 Si2 C4 108.12(17) . . ?
N1 Si2 C5 113.19(18) . . ?
N1 Si2 C6 115.46(19) . . ?
C4 Si2 Sm1 71.18(13) . . ?
C4 Si2 C5 109.3(2) . . ?
C5 Si2 Sm1 118.99(15) . . ?
C6 Si2 Sm1 133.45(17) . . ?
C6 Si2 C4 103.7(2) . . ?
C6 Si2 C5 106.5(2) . . ?
N2 Si3 Sm2 36.27(10) . . ?
N2 Si3 C7 109.43(17) . . ?
N2 Si3 C8 112.7(2) . . ?
N2 Si3 C9 114.29(18) . . ?
C7 Si3 Sm2 74.74(14) . . ?
C7 Si3 C8 107.7(2) . . ?
C7 Si3 C9 104.5(2) . . ?
C8 Si3 Sm2 115.25(15) . . ?
C9 Si3 Sm2 135.16(16) . . ?
C9 Si3 C8 107.7(2) . . ?
N2 Si4 C10 113.5(2) . . ?
N2 Si4 C11 113.3(2) . . ?
N2 Si4 C12 110.27(18) . . ?
C11 Si4 C10 106.6(3) . . ?
C12 Si4 C10 105.0(2) . . ?
C12 Si4 C11 107.6(2) . . ?
Si1 N1 Sm1 124.17(16) . . ?
Si2 N1 Sm1 114.64(15) . . ?
Si2 N1 Si1 120.55(18) . . ?
Si3 N2 Sm2 117.20(16) . . ?
Si3 N2 Si4 118.88(18) . . ?
Si4 N2 Sm2 123.89(16) . . ?
Sm2 N3 Sm1 78.06(7) . . ?
C13 N3 Sm1 79.76(18) . . ?
C13 N3 Sm2 123.1(2) . . ?
C16 N3 Sm1 81.62(19) . . ?
C16 N3 Sm2 121.8(2) . . ?
C16 N3 C13 105.6(3) . . ?
Sm1 N4 Sm2 78.52(8) . . ?
C22 N4 Sm1 124.1(2) . . ?
C22 N4 Sm2 80.04(18) . . ?
C25 N4 Sm1 121.5(2) . . ?
C25 N4 Sm2 82.15(19) . . ?
C25 N4 C22 105.6(3) . . ?
Sm2 N5 Sm1 78.37(7) . . ?
C31 N5 Sm1 78.41(18) . . ?
C31 N5 Sm2 124.3(2) . . ?
C34 N5 Sm1 83.49(18) . . ?
C34 N5 Sm2 121.0(2) . . ?
C34 N5 C31 105.6(3) . . ?
Sm1 N6 Sm2 77.83(8) . . ?
C40 N6 Sm1 124.1(2) . . ?
C40 N6 Sm2 79.43(19) . . ?
C43 N6 Sm1 120.9(2) . . ?
C43 N6 Sm2 82.5(2) . . ?
C43 N6 C40 105.6(3) . . ?
N3 C13 Sm1 71.45(17) . . ?
N3 C13 C44 115.8(3) . . ?
C14 C13 Sm1 79.2(2) . . ?
C14 C13 N3 110.8(3) . . ?
C14 C13 C44 133.2(3) . . ?
C44 C13 Sm1 119.8(2) . . ?
C13 C14 Sm1 73.15(19) . . ?
C13 C14 C15 105.8(3) . . ?
C15 C14 Sm1 77.05(19) . . ?
C14 C15 Sm1 74.60(19) . . ?
C16 C15 Sm1 73.75(19) . . ?
C16 C15 C14 106.9(3) . . ?
N3 C16 Sm1 69.94(18) . . ?
N3 C16 C17 115.6(3) . . ?
C15 C16 Sm1 78.9(2) . . ?
C15 C16 N3 110.2(3) . . ?
C15 C16 C17 133.9(3) . . ?
C17 C16 Sm1 120.8(2) . . ?
C16 C17 C18 112.0(3) . . ?
C16 C17 C20 109.9(3) . . ?
C18 C17 C20 110.4(3) . . ?
C22 C17 C16 103.2(3) . . ?
C22 C17 C18 110.1(3) . . ?
C22 C17 C20 111.0(3) . . ?
C17 C18 C19 114.6(3) . . ?
C21 C20 C17 114.2(4) . . ?
N4 C22 Sm2 71.29(17) . . ?
N4 C22 C17 117.0(3) . . ?
C17 C22 Sm2 118.7(2) . . ?
C23 C22 Sm2 80.5(2) . . ?
C23 C22 N4 110.2(3) . . ?
C23 C22 C17 132.5(3) . . ?
C22 C23 Sm2 72.1(2) . . ?
C22 C23 C24 106.3(3) . . ?
C24 C23 Sm2 77.0(2) . . ?
C23 C24 Sm2 75.2(2) . . ?
C25 C24 Sm2 73.2(2) . . ?
C25 C24 C23 106.5(3) . . ?
N4 C25 Sm2 69.71(18) . . ?
N4 C25 C26 115.5(3) . . ?
C24 C25 Sm2 79.8(2) . . ?
C24 C25 N4 110.9(3) . . ?
C24 C25 C26 133.5(3) . . ?
C26 C25 Sm2 119.9(2) . . ?
C25 C26 C27 109.5(3) . . ?
C25 C26 C29 111.5(3) . . ?
C29 C26 C27 111.2(3) . . ?
C31 C26 C25 104.1(3) . . ?
C31 C26 C27 111.0(3) . . ?
C31 C26 C29 109.2(3) . . ?
C28 C27 C26 114.1(3) . . ?
C30 C29 C26 114.4(3) . . ?
N5 C31 Sm1 72.84(18) . . ?
N5 C31 C26 117.2(3) . . ?
C26 C31 Sm1 116.9(2) . . ?
C32 C31 Sm1 80.3(2) . . ?
C32 C31 N5 110.2(3) . . ?
C32 C31 C26 132.4(3) . . ?
C31 C32 Sm1 72.06(19) . . ?
C31 C32 C33 106.8(3) . . ?
C33 C32 Sm1 79.0(2) . . ?
C32 C33 Sm1 73.24(19) . . ?
C34 C33 Sm1 74.08(19) . . ?
C34 C33 C32 106.1(3) . . ?
N5 C34 Sm1 68.68(17) . . ?
N5 C34 C33 110.8(3) . . ?
N5 C34 C35 116.3(3) . . ?
C33 C34 Sm1 79.0(2) . . ?
C33 C34 C35 132.8(3) . . ?
C35 C34 Sm1 121.2(2) . . ?
C34 C35 C36 111.7(3) . . ?
C34 C35 C38 109.5(3) . . ?
C34 C35 C40 104.4(3) . . ?
C38 C35 C36 110.5(3) . . ?
C40 C35 C36 110.1(3) . . ?
C40 C35 C38 110.4(3) . . ?
C37 C36 C35 114.8(3) . . ?
C39 C38 C35 114.6(3) . . ?
N6 C40 Sm2 71.46(18) . . ?
N6 C40 C35 116.8(3) . . ?
C35 C40 Sm2 117.4(2) . . ?
C41 C40 Sm2 80.7(2) . . ?
C41 C40 N6 110.6(3) . . ?
C41 C40 C35 132.5(3) . . ?
C40 C41 Sm2 71.5(2) . . ?
C40 C41 C42 106.2(3) . . ?
C42 C41 Sm2 77.1(2) . . ?
C41 C42 Sm2 74.8(2) . . ?
C43 C42 Sm2 73.1(2) . . ?
C43 C42 C41 106.5(3) . . ?
N6 C43 Sm2 69.19(18) . . ?
N6 C43 C42 110.6(3) . . ?
N6 C43 C44 116.5(3) . . ?
C42 C43 Sm2 79.5(2) . . ?
C42 C43 C44 132.6(3) . . ?
C44 C43 Sm2 120.8(2) . . ?
C13 C44 C45 111.4(3) . . ?
C13 C44 C47 109.4(3) . . ?
C43 C44 C13 103.9(3) . . ?
C43 C44 C45 109.1(3) . . ?
C43 C44 C47 111.6(3) . . ?
C47 C44 C45 111.3(3) . . ?
C46 C45 C44 114.1(3) . . ?
C48 C47 C44 114.9(3) . . ?

_olex2_date_sample_data_collection 2018-12-12
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.594
####################################################################### 
# 
# 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_LEu2(HMDS)2
_database_code_depnum_ccdc_archive 'CCDC 1991061'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H84 Eu2 N6 Si4'
_chemical_formula_sum            'C48 H84 Eu2 N6 Si4'
_chemical_formula_weight         1161.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H84Eu2N6Si4
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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.4426(5)
_cell_length_b                   11.6392(5)
_cell_length_c                   21.2371(9)
_cell_angle_alpha                79.337(4)
_cell_angle_beta                 79.682(4)
_cell_angle_gamma                77.099(4)
_cell_volume                     2681.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.7820
_cell_measurement_theta_min      2.8620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.444
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 12 22 0.0213
-10 -12 -22 0.0213
-5 -8 21 0.0715
5 8 -21 0.0715
-7 13 4 0.0284
7 -13 -4 0.0094
-15 -2 -16 0.0231
15 2 16 0.0191

_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.038
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
10.0000 12.0000 21.9999 -0.8179 -0.3295 -0.5266
-10.0000 -12.0000 -21.9999 0.8179 0.3295 0.5266
-5.0000 -8.0000 20.9999 -0.4957 -0.1569 0.8498
5.0000 8.0000 -20.9999 0.4957 0.1569 -0.8498
-7.0000 13.0000 4.0000 0.1746 -0.9520 -0.2991
7.0000 -13.0000 -4.0000 -0.1746 0.9520 0.2991
-15.0000 -2.0000 -15.9999 0.8598 -0.4219 0.3294
15.0000 2.0000 15.9999 -0.8598 0.4219 -0.3294

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.295
_diffrn_reflns_theta_min         2.471
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  37.00   1.00   32.50    --   18.25 -38.00  60.00   88
  2  ω     -8.00  86.00   1.00   32.50    --   18.25  77.00 -60.00   94
  3  ω     -8.00  86.00   1.00   32.50    --   18.25  77.00  60.00   94
  4  ω     -8.00  86.00   1.00   32.50    --   18.25  77.00-180.00   94
  5  ω    -49.00  35.00   1.00   32.50    --   18.25 -57.00-150.00   84
  6  ω    -11.00  90.00   1.00   32.50    --   18.25  19.00-120.00  101
  7  ω    -49.00  35.00   1.00   32.50    --   18.25 -57.00 150.00   84
  8  ω    -49.00 -24.00   1.00   32.50    --   18.25 -77.00 -60.00   25
  9  ω    -45.00  45.00   1.00   32.50    --  -18.49  77.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0284960000
_diffrn_orient_matrix_UB_12      0.0066567000
_diffrn_orient_matrix_UB_13      -0.0278544000
_diffrn_orient_matrix_UB_21      0.0475818000
_diffrn_orient_matrix_UB_22      -0.0436793000
_diffrn_orient_matrix_UB_23      -0.0127817000
_diffrn_orient_matrix_UB_31      -0.0324576000
_diffrn_orient_matrix_UB_32      -0.0452534000
_diffrn_orient_matrix_UB_33      0.0154988000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9540
_reflns_number_total             14131
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         2.878
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         14131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.029
_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)+(0.0382P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1237
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8601(18)
 0.1399(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C12(H12), C17(H17)
3.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B), C29(H29A,
 H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Eu1 Eu 0.75105(3) 0.31578(3) 0.81770(2) 0.01399(9) Uani 1 1 d . . . . .
Eu2 Eu 0.67856(3) 0.25891(3) 0.68048(2) 0.01410(9) Uani 1 1 d . . . . .
Si1 Si 0.81550(19) 0.48365(17) 0.91735(9) 0.0232(4) Uani 1 1 d . . . . .
Si2 Si 0.8333(2) 0.23087(17) 0.97495(9) 0.0266(5) Uani 1 1 d . . . . .
Si3 Si 0.50725(18) 0.18244(16) 0.58718(9) 0.0204(4) Uani 1 1 d . . . . .
Si4 Si 0.76293(18) 0.17563(16) 0.52369(8) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.5304(5) 0.3114(4) 0.7899(2) 0.0146(11) Uani 1 1 d . . . . .
N2 N 0.7390(5) 0.1093(4) 0.7909(2) 0.0145(11) Uani 1 1 d . . . . .
N3 N 0.8945(5) 0.2636(4) 0.7045(2) 0.0139(11) Uani 1 1 d . . . . .
N4 N 0.6919(5) 0.4693(4) 0.7130(2) 0.0146(11) Uani 1 1 d . . . . .
N5 N 0.8030(5) 0.3419(5) 0.9113(2) 0.0217(13) Uani 1 1 d . . . . .
N6 N 0.6493(5) 0.2081(5) 0.5870(2) 0.0200(12) Uani 1 1 d . . . . .
C1 C 0.5291(6) 0.2379(5) 0.8490(3) 0.0173(14) Uani 1 1 d . . . . .
C2 C 0.5185(6) 0.3021(5) 0.8985(3) 0.0197(14) Uani 1 1 d . . . . .
H2 H 0.505989 0.271633 0.944885 0.024 Uiso 1 1 calc R . . . .
C3 C 0.5019(6) 0.4246(5) 0.8698(3) 0.0188(14) Uani 1 1 d . . . . .
H3 H 0.478297 0.493653 0.892900 0.023 Uiso 1 1 calc R . . . .
C4 C 0.5043(6) 0.4266(5) 0.8042(3) 0.0146(13) Uani 1 1 d . . . . .
C5 C 0.4743(6) 0.5245(5) 0.7497(3) 0.0170(13) Uani 1 1 d . . . . .
C6 C 0.5763(6) 0.4969(5) 0.6956(3) 0.0159(13) Uani 1 1 d . . . . .
C7 C 0.5801(6) 0.5036(5) 0.6307(3) 0.0185(14) Uani 1 1 d . . . . .
H7 H 0.511028 0.531069 0.606574 0.022 Uiso 1 1 calc R . . . .
C8 C 0.7058(6) 0.4901(5) 0.6037(3) 0.0196(15) Uani 1 1 d . . . . .
H8 H 0.738447 0.504586 0.557651 0.024 Uiso 1 1 calc R . . . .
C9 C 0.7691(6) 0.4760(5) 0.6551(3) 0.0144(13) Uani 1 1 d . . . . .
C10 C 0.8995(6) 0.4731(5) 0.6610(3) 0.0191(14) Uani 1 1 d . . . . .
C11 C 0.9313(6) 0.3665(5) 0.7108(3) 0.0160(13) Uani 1 1 d . . . . .
C12 C 0.9991(6) 0.3437(5) 0.7610(3) 0.0193(14) Uani 1 1 d . . . . .
H12 H 1.043460 0.398633 0.771844 0.023 Uiso 1 1 calc R . . . .
C13 C 1.0146(6) 0.2194(6) 0.7837(3) 0.0206(15) Uani 1 1 d . . . . .
H13 H 1.056181 0.177436 0.817364 0.025 Uiso 1 1 calc R . . . .
C14 C 0.9558(6) 0.1734(5) 0.7461(3) 0.0165(13) Uani 1 1 d . . . . .
C15 C 0.9492(6) 0.0487(5) 0.7399(3) 0.0189(14) Uani 1 1 d . . . . .
C16 C 0.8178(6) 0.0536(5) 0.7420(3) 0.0136(13) Uani 1 1 d . . . . .
C17 C 0.7527(6) 0.0012(5) 0.7097(3) 0.0196(15) Uani 1 1 d . . . . .
H17 H 0.787493 -0.052998 0.677960 0.024 Uiso 1 1 calc R . . . .
C18 C 0.6317(6) 0.0185(5) 0.7419(3) 0.0186(14) Uani 1 1 d . . . . .
H18 H 0.567107 -0.006206 0.730901 0.022 Uiso 1 1 calc R . . . .
C19 C 0.6283(6) 0.0779(5) 0.7918(3) 0.0116(12) Uani 1 1 d . . . . .
C20 C 0.5327(6) 0.1082(5) 0.8481(3) 0.0192(14) Uani 1 1 d . . . . .
C21 C 0.3501(6) 0.5207(6) 0.7311(3) 0.0220(15) Uani 1 1 d . . . . .
H21A H 0.336328 0.578304 0.692583 0.026 Uiso 1 1 calc R . . . .
H21B H 0.353668 0.442303 0.720551 0.026 Uiso 1 1 calc R . . . .
C22 C 0.2428(6) 0.5471(6) 0.7842(3) 0.0319(18) Uani 1 1 d . . . . .
H22A H 0.170425 0.537058 0.770744 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.233179 0.627641 0.791888 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.257382 0.493182 0.823319 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.4737(6) 0.6477(5) 0.7674(3) 0.0189(14) Uani 1 1 d . . . . .
H23A H 0.417157 0.658345 0.806774 0.023 Uiso 1 1 calc R . . . .
H23B H 0.553623 0.647760 0.776716 0.023 Uiso 1 1 calc R . . . .
C24 C 0.4400(7) 0.7532(6) 0.7161(3) 0.0304(18) Uani 1 1 d . . . . .
H24A H 0.495515 0.744292 0.676863 0.046 Uiso 1 1 calc GR . . . .
H24B H 0.443804 0.825273 0.730785 0.046 Uiso 1 1 calc GR . . . .
H24C H 0.359169 0.756937 0.708039 0.046 Uiso 1 1 calc GR . . . .
C25 C 0.9090(6) 0.5882(6) 0.6848(3) 0.0268(16) Uani 1 1 d . . . . .
H25A H 0.859348 0.592624 0.726770 0.032 Uiso 1 1 calc R . . . .
H25B H 0.992284 0.582911 0.690681 0.032 Uiso 1 1 calc R . . . .
C26 C 0.8698(8) 0.7022(6) 0.6394(4) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.915896 0.697335 0.597168 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.883517 0.768945 0.655699 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.785180 0.712370 0.636594 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.9838(6) 0.4577(6) 0.5971(3) 0.0228(15) Uani 1 1 d . . . . .
H27A H 0.955384 0.522009 0.563921 0.027 Uiso 1 1 calc R . . . .
H27B H 0.978456 0.383445 0.584281 0.027 Uiso 1 1 calc R . . . .
C28 C 1.1185(7) 0.4566(7) 0.5998(3) 0.0351(19) Uani 1 1 d . . . . .
H28A H 1.167403 0.431984 0.561090 0.053 Uiso 1 1 calc GR . . . .
H28B H 1.144115 0.401975 0.636786 0.053 Uiso 1 1 calc GR . . . .
H28C H 1.127494 0.535210 0.603187 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.9999(7) -0.0431(6) 0.7944(3) 0.0271(16) Uani 1 1 d . . . . .
H29A H 1.083228 -0.037129 0.794101 0.032 Uiso 1 1 calc R . . . .
H29B H 0.954507 -0.022614 0.835322 0.032 Uiso 1 1 calc R . . . .
C30 C 0.9970(7) -0.1717(6) 0.7915(4) 0.037(2) Uani 1 1 d . . . . .
H30A H 1.051186 -0.197153 0.754425 0.056 Uiso 1 1 calc GR . . . .
H30B H 0.916146 -0.177938 0.788074 0.056 Uiso 1 1 calc GR . . . .
H30C H 1.021683 -0.221351 0.830114 0.056 Uiso 1 1 calc GR . . . .
C31 C 1.0207(6) 0.0204(6) 0.6727(3) 0.0200(14) Uani 1 1 d . . . . .
H31A H 1.017611 -0.060462 0.668603 0.024 Uiso 1 1 calc R . . . .
H31B H 0.980494 0.073612 0.638813 0.024 Uiso 1 1 calc R . . . .
C32 C 1.1537(7) 0.0327(7) 0.6621(4) 0.0366(19) Uani 1 1 d . . . . .
H32A H 1.191364 0.013701 0.620105 0.055 Uiso 1 1 calc GR . . . .
H32B H 1.195009 -0.021003 0.694758 0.055 Uiso 1 1 calc GR . . . .
H32C H 1.157909 0.113107 0.664649 0.055 Uiso 1 1 calc GR . . . .
C33 C 0.4082(6) 0.0899(6) 0.8393(3) 0.0244(16) Uani 1 1 d . . . . .
H33A H 0.388449 0.134165 0.797877 0.029 Uiso 1 1 calc R . . . .
H33B H 0.413730 0.006116 0.837652 0.029 Uiso 1 1 calc R . . . .
C34 C 0.3055(7) 0.1279(7) 0.8914(4) 0.038(2) Uani 1 1 d . . . . .
H34A H 0.230704 0.118052 0.880659 0.057 Uiso 1 1 calc GR . . . .
H34B H 0.300523 0.210098 0.894586 0.057 Uiso 1 1 calc GR . . . .
H34C H 0.320114 0.079585 0.932142 0.057 Uiso 1 1 calc GR . . . .
C35 C 0.5750(7) 0.0314(5) 0.9108(3) 0.0249(16) Uani 1 1 d . . . . .
H35A H 0.644528 0.057801 0.919364 0.030 Uiso 1 1 calc R . . . .
H35B H 0.510668 0.045812 0.946651 0.030 Uiso 1 1 calc R . . . .
C36 C 0.6090(8) -0.1011(6) 0.9090(3) 0.039(2) Uani 1 1 d . . . . .
H36A H 0.679249 -0.117642 0.877297 0.059 Uiso 1 1 calc GR . . . .
H36B H 0.542800 -0.127493 0.897660 0.059 Uiso 1 1 calc GR . . . .
H36C H 0.626367 -0.142325 0.950782 0.059 Uiso 1 1 calc GR . . . .
C37 C 0.7382(7) 0.5934(6) 0.8539(3) 0.0333(19) Uani 1 1 d . . . . .
H37A H 0.749062 0.558360 0.815212 0.050 Uiso 1 1 calc GR . . . .
H37B H 0.772574 0.663762 0.844595 0.050 Uiso 1 1 calc GR . . . .
H37C H 0.653219 0.614189 0.869441 0.050 Uiso 1 1 calc GR . . . .
C38 C 0.9768(7) 0.5026(7) 0.9057(4) 0.040(2) Uani 1 1 d . . . . .
H38A H 1.013807 0.461468 0.942922 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.978967 0.585879 0.900433 0.060 Uiso 1 1 calc GR . . . .
H38C H 1.020357 0.470218 0.867862 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.7400(7) 0.5337(6) 0.9962(3) 0.0326(18) Uani 1 1 d . . . . .
H39A H 0.657202 0.524269 1.003911 0.049 Uiso 1 1 calc GR . . . .
H39B H 0.742745 0.616052 0.994566 0.049 Uiso 1 1 calc GR . . . .
H39C H 0.781526 0.486363 1.030661 0.049 Uiso 1 1 calc GR . . . .
C40 C 0.8767(7) 0.0840(6) 0.9465(3) 0.0294(17) Uani 1 1 d . . . . .
H40A H 0.834796 0.085535 0.911003 0.044 Uiso 1 1 calc GR . . . .
H40B H 0.855423 0.023359 0.981287 0.044 Uiso 1 1 calc GR . . . .
H40C H 0.962560 0.066928 0.932633 0.044 Uiso 1 1 calc GR . . . .
C41 C 0.7030(8) 0.2238(8) 1.0410(4) 0.058(3) Uani 1 1 d . . . . .
H41A H 0.677495 0.299353 1.056370 0.086 Uiso 1 1 calc GR . . . .
H41B H 0.727037 0.162813 1.075962 0.086 Uiso 1 1 calc GR . . . .
H41C H 0.637107 0.205665 1.024828 0.086 Uiso 1 1 calc GR . . . .
C42 C 0.9637(8) 0.2408(7) 1.0135(4) 0.050(3) Uani 1 1 d . . . . .
H42A H 1.034840 0.239390 0.981690 0.075 Uiso 1 1 calc GR . . . .
H42B H 0.977420 0.174363 1.047461 0.075 Uiso 1 1 calc GR . . . .
H42C H 0.946100 0.313792 1.031411 0.075 Uiso 1 1 calc GR . . . .
C43 C 0.4284(7) 0.2649(7) 0.5175(4) 0.040(2) Uani 1 1 d . . . . .
H43A H 0.430953 0.348068 0.512488 0.060 Uiso 1 1 calc GR . . . .
H43B H 0.345567 0.255393 0.525613 0.060 Uiso 1 1 calc GR . . . .
H43C H 0.468111 0.233771 0.478680 0.060 Uiso 1 1 calc GR . . . .
C44 C 0.5062(7) 0.0217(6) 0.5901(4) 0.0323(18) Uani 1 1 d . . . . .
H44A H 0.545586 -0.003187 0.549570 0.048 Uiso 1 1 calc GR . . . .
H44B H 0.423989 0.010187 0.597699 0.048 Uiso 1 1 calc GR . . . .
H44C H 0.548342 -0.024848 0.624422 0.048 Uiso 1 1 calc GR . . . .
C45 C 0.4057(6) 0.2388(6) 0.6593(3) 0.0280(17) Uani 1 1 d . . . . .
H45A H 0.452015 0.229786 0.693976 0.042 Uiso 1 1 calc GR . . . .
H45B H 0.342265 0.193890 0.672876 0.042 Uiso 1 1 calc GR . . . .
H45C H 0.370827 0.321499 0.647869 0.042 Uiso 1 1 calc GR . . . .
C46 C 0.7181(7) 0.2371(7) 0.4412(3) 0.039(2) Uani 1 1 d . . . . .
H46A H 0.665403 0.190915 0.431602 0.058 Uiso 1 1 calc GR . . . .
H46B H 0.789277 0.233033 0.409299 0.058 Uiso 1 1 calc GR . . . .
H46C H 0.676617 0.318556 0.440528 0.058 Uiso 1 1 calc GR . . . .
C47 C 0.8946(7) 0.2414(6) 0.5272(3) 0.0305(17) Uani 1 1 d . . . . .
H47A H 0.878801 0.324560 0.509602 0.046 Uiso 1 1 calc GR . . . .
H47B H 0.965415 0.201219 0.502459 0.046 Uiso 1 1 calc GR . . . .
H47C H 0.907610 0.232478 0.571423 0.046 Uiso 1 1 calc GR . . . .
C48 C 0.8227(7) 0.0128(6) 0.5232(3) 0.0344(19) Uani 1 1 d . . . . .
H48A H 0.856938 -0.021370 0.562144 0.052 Uiso 1 1 calc GR . . . .
H48B H 0.883974 0.001525 0.486347 0.052 Uiso 1 1 calc GR . . . .
H48C H 0.757789 -0.025467 0.520784 0.052 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
Eu1 N1 2.707(5) . ?
Eu1 N2 2.608(5) . ?
Eu1 N3 2.743(5) . ?
Eu1 N4 2.669(5) . ?
Eu1 N5 2.264(5) . ?
Eu1 C1 2.813(6) . ?
Eu1 C2 2.916(7) . ?
Eu1 C3 2.956(6) . ?
Eu1 C4 2.871(6) . ?
Eu1 C11 2.851(6) . ?
Eu1 C12 2.942(7) . ?
Eu1 C14 2.910(6) . ?
Eu2 N1 2.703(5) . ?
Eu2 N2 2.747(5) . ?
Eu2 N3 2.625(5) . ?
Eu2 N4 2.706(5) . ?
Eu2 N6 2.272(5) . ?
Eu2 C6 2.810(6) . ?
Eu2 C7 2.895(6) . ?
Eu2 C8 2.927(6) . ?
Eu2 C9 2.866(6) . ?
Eu2 C16 2.801(6) . ?
Eu2 C17 2.909(6) . ?
Eu2 C19 2.927(5) . ?
Si1 N5 1.718(6) . ?
Si1 C37 1.875(7) . ?
Si1 C38 1.875(7) . ?
Si1 C39 1.873(7) . ?
Si2 N5 1.714(5) . ?
Si2 C40 1.851(7) . ?
Si2 C41 1.861(8) . ?
Si2 C42 1.861(8) . ?
Si3 N6 1.716(6) . ?
Si3 C43 1.868(7) . ?
Si3 C44 1.864(7) . ?
Si3 C45 1.876(7) . ?
Si4 N6 1.728(6) . ?
Si4 C46 1.882(7) . ?
Si4 C47 1.854(7) . ?
Si4 C48 1.867(7) . ?
N1 C1 1.380(7) . ?
N1 C4 1.384(7) . ?
N2 C16 1.402(7) . ?
N2 C19 1.391(8) . ?
N3 C11 1.391(7) . ?
N3 C14 1.388(7) . ?
N4 C6 1.390(8) . ?
N4 C9 1.379(7) . ?
C1 C2 1.372(8) . ?
C1 C20 1.505(8) . ?
C2 H2 0.9800 . ?
C2 C3 1.429(8) . ?
C3 H3 0.9800 . ?
C3 C4 1.385(8) . ?
C4 C5 1.495(8) . ?
C5 C6 1.509(9) . ?
C5 C21 1.554(9) . ?
C5 C23 1.546(8) . ?
C6 C7 1.359(8) . ?
C7 H7 0.9800 . ?
C7 C8 1.435(9) . ?
C8 H8 0.9800 . ?
C8 C9 1.381(8) . ?
C9 C10 1.512(9) . ?
C10 C11 1.498(8) . ?
C10 C25 1.549(9) . ?
C10 C27 1.532(9) . ?
C11 C12 1.381(8) . ?
C12 H12 0.9800 . ?
C12 C13 1.420(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(8) . ?
C14 C15 1.502(8) . ?
C15 C16 1.485(9) . ?
C15 C29 1.525(8) . ?
C15 C31 1.565(9) . ?
C16 C17 1.391(8) . ?
C17 H17 0.9800 . ?
C17 C18 1.418(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(8) . ?
C19 C20 1.504(8) . ?
C20 C33 1.535(9) . ?
C20 C35 1.551(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.529(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.513(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.520(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.550(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.518(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.532(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.511(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.510(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
N1 Eu1 N3 100.63(15) . . ?
N1 Eu1 C1 28.88(15) . . ?
N1 Eu1 C2 47.39(16) . . ?
N1 Eu1 C3 47.02(16) . . ?
N1 Eu1 C4 28.54(15) . . ?
N1 Eu1 C11 116.90(16) . . ?
N1 Eu1 C12 144.32(15) . . ?
N1 Eu1 C14 115.52(16) . . ?
N2 Eu1 N1 67.51(15) . . ?
N2 Eu1 N3 67.28(15) . . ?
N2 Eu1 N4 104.16(15) . . ?
N2 Eu1 C1 60.75(17) . . ?
N2 Eu1 C2 84.79(17) . . ?
N2 Eu1 C3 106.22(17) . . ?
N2 Eu1 C4 96.03(17) . . ?
N2 Eu1 C11 95.75(16) . . ?
N2 Eu1 C12 103.41(17) . . ?
N2 Eu1 C14 58.49(17) . . ?
N3 Eu1 C1 117.68(17) . . ?
N3 Eu1 C2 145.15(16) . . ?
N3 Eu1 C3 142.05(16) . . ?
N3 Eu1 C4 114.62(15) . . ?
N3 Eu1 C11 28.71(15) . . ?
N3 Eu1 C12 46.99(16) . . ?
N3 Eu1 C14 28.23(14) . . ?
N4 Eu1 N1 66.92(14) . . ?
N4 Eu1 N3 65.88(15) . . ?
N4 Eu1 C1 95.58(16) . . ?
N4 Eu1 C2 103.77(16) . . ?
N4 Eu1 C3 80.89(16) . . ?
N4 Eu1 C4 57.96(16) . . ?
N4 Eu1 C11 59.16(17) . . ?
N4 Eu1 C12 83.38(16) . . ?
N4 Eu1 C14 94.05(16) . . ?
N5 Eu1 N1 129.28(18) . . ?
N5 Eu1 N2 123.94(17) . . ?
N5 Eu1 N3 129.95(18) . . ?
N5 Eu1 N4 131.90(17) . . ?
N5 Eu1 C1 107.24(19) . . ?
N5 Eu1 C2 82.60(19) . . ?
N5 Eu1 C3 85.76(19) . . ?
N5 Eu1 C4 112.20(19) . . ?
N5 Eu1 C11 110.94(19) . . ?
N5 Eu1 C12 85.16(18) . . ?
N5 Eu1 C14 109.65(18) . . ?
C1 Eu1 C2 27.64(17) . . ?
C1 Eu1 C3 45.63(17) . . ?
C1 Eu1 C4 45.60(17) . . ?
C1 Eu1 C11 141.80(18) . . ?
C1 Eu1 C12 163.48(18) . . ?
C1 Eu1 C14 119.02(18) . . ?
C2 Eu1 C3 28.15(16) . . ?
C2 Eu1 C12 167.66(17) . . ?
C4 Eu1 C2 45.81(16) . . ?
C4 Eu1 C3 27.45(16) . . ?
C4 Eu1 C12 140.07(16) . . ?
C4 Eu1 C14 138.14(17) . . ?
C11 Eu1 C2 162.59(17) . . ?
C11 Eu1 C3 138.20(17) . . ?
C11 Eu1 C4 117.03(17) . . ?
C11 Eu1 C12 27.53(16) . . ?
C11 Eu1 C14 44.99(17) . . ?
C12 Eu1 C3 149.04(17) . . ?
C14 Eu1 C2 142.30(17) . . ?
C14 Eu1 C3 162.43(18) . . ?
C14 Eu1 C12 44.92(17) . . ?
N1 Eu2 N2 65.65(15) . . ?
N1 Eu2 N4 66.47(14) . . ?
N1 Eu2 C6 59.47(16) . . ?
N1 Eu2 C7 83.25(16) . . ?
N1 Eu2 C8 105.04(16) . . ?
N1 Eu2 C9 94.88(16) . . ?
N1 Eu2 C16 94.67(16) . . ?
N1 Eu2 C17 101.99(16) . . ?
N1 Eu2 C19 57.02(15) . . ?
N2 Eu2 C6 115.74(16) . . ?
N2 Eu2 C7 143.22(16) . . ?
N2 Eu2 C8 142.51(16) . . ?
N2 Eu2 C9 114.96(16) . . ?
N2 Eu2 C16 29.25(15) . . ?
N2 Eu2 C17 47.45(15) . . ?
N2 Eu2 C19 28.15(15) . . ?
N3 Eu2 N1 103.85(15) . . ?
N3 Eu2 N2 66.99(14) . . ?
N3 Eu2 N4 67.01(15) . . ?
N3 Eu2 C6 95.93(16) . . ?
N3 Eu2 C7 104.66(17) . . ?
N3 Eu2 C8 81.63(16) . . ?
N3 Eu2 C9 58.60(16) . . ?
N3 Eu2 C16 59.94(16) . . ?
N3 Eu2 C17 84.89(17) . . ?
N3 Eu2 C19 95.09(15) . . ?
N4 Eu2 N2 99.53(14) . . ?
N4 Eu2 C6 29.11(16) . . ?
N4 Eu2 C7 47.73(16) . . ?
N4 Eu2 C8 47.29(15) . . ?
N4 Eu2 C9 28.48(15) . . ?
N4 Eu2 C16 116.63(16) . . ?
N4 Eu2 C17 144.42(16) . . ?
N4 Eu2 C19 113.87(15) . . ?
N6 Eu2 N1 133.74(18) . . ?
N6 Eu2 N2 127.75(16) . . ?
N6 Eu2 N3 122.31(18) . . ?
N6 Eu2 N4 132.36(16) . . ?
N6 Eu2 C6 113.96(18) . . ?
N6 Eu2 C7 87.74(18) . . ?
N6 Eu2 C8 85.91(17) . . ?
N6 Eu2 C9 110.71(17) . . ?
N6 Eu2 C16 105.06(18) . . ?
N6 Eu2 C17 80.72(17) . . ?
N6 Eu2 C19 111.54(17) . . ?
C6 Eu2 C7 27.51(16) . . ?
C6 Eu2 C8 45.72(18) . . ?
C6 Eu2 C9 45.52(18) . . ?
C6 Eu2 C17 161.16(18) . . ?
C6 Eu2 C19 116.36(17) . . ?
C7 Eu2 C8 28.54(17) . . ?
C7 Eu2 C17 167.85(17) . . ?
C7 Eu2 C19 139.02(18) . . ?
C9 Eu2 C7 46.06(18) . . ?
C9 Eu2 C8 27.55(16) . . ?
C9 Eu2 C17 142.63(18) . . ?
C9 Eu2 C19 137.61(16) . . ?
C16 Eu2 C6 140.94(17) . . ?
C16 Eu2 C7 163.60(18) . . ?
C16 Eu2 C8 140.16(18) . . ?
C16 Eu2 C9 118.33(18) . . ?
C16 Eu2 C17 28.12(17) . . ?
C16 Eu2 C19 45.47(17) . . ?
C17 Eu2 C8 151.98(18) . . ?
C17 Eu2 C19 44.97(17) . . ?
C19 Eu2 C8 160.63(17) . . ?
N5 Si1 Eu1 36.47(16) . . ?
N5 Si1 C37 109.7(3) . . ?
N5 Si1 C38 112.8(3) . . ?
N5 Si1 C39 113.9(3) . . ?
C37 Si1 Eu1 74.7(2) . . ?
C37 Si1 C38 107.5(4) . . ?
C38 Si1 Eu1 115.8(2) . . ?
C39 Si1 Eu1 134.8(3) . . ?
C39 Si1 C37 105.1(3) . . ?
C39 Si1 C38 107.4(3) . . ?
N5 Si2 Eu1 31.67(18) . . ?
N5 Si2 C40 110.1(3) . . ?
N5 Si2 C41 113.7(3) . . ?
N5 Si2 C42 114.0(3) . . ?
C40 Si2 Eu1 80.5(2) . . ?
C40 Si2 C41 107.5(4) . . ?
C40 Si2 C42 104.6(4) . . ?
C41 Si2 Eu1 114.4(3) . . ?
C42 Si2 Eu1 135.3(3) . . ?
C42 Si2 C41 106.4(4) . . ?
N6 Si3 Eu2 37.67(17) . . ?
N6 Si3 C43 115.9(3) . . ?
N6 Si3 C44 112.7(3) . . ?
N6 Si3 C45 108.2(3) . . ?
C43 Si3 Eu2 133.5(3) . . ?
C43 Si3 C45 103.4(3) . . ?
C44 Si3 Eu2 119.0(2) . . ?
C44 Si3 C43 106.4(3) . . ?
C44 Si3 C45 109.6(3) . . ?
C45 Si3 Eu2 71.5(2) . . ?
N6 Si4 Eu2 31.89(17) . . ?
N6 Si4 C46 114.2(3) . . ?
N6 Si4 C47 110.5(3) . . ?
N6 Si4 C48 114.1(3) . . ?
C46 Si4 Eu2 135.8(3) . . ?
C47 Si4 Eu2 80.6(2) . . ?
C47 Si4 C46 105.3(3) . . ?
C47 Si4 C48 106.2(3) . . ?
C48 Si4 Eu2 114.4(2) . . ?
C48 Si4 C46 105.9(3) . . ?
Eu2 N1 Eu1 77.41(14) . . ?
C1 N1 Eu1 79.8(3) . . ?
C1 N1 Eu2 124.7(4) . . ?
C1 N1 C4 105.7(5) . . ?
C4 N1 Eu1 82.3(3) . . ?
C4 N1 Eu2 120.1(4) . . ?
Eu1 N2 Eu2 78.31(12) . . ?
C16 N2 Eu1 123.6(4) . . ?
C16 N2 Eu2 77.5(3) . . ?
C19 N2 Eu1 121.4(4) . . ?
C19 N2 Eu2 83.1(3) . . ?
C19 N2 C16 105.1(5) . . ?
Eu2 N3 Eu1 78.10(14) . . ?
C11 N3 Eu1 80.0(3) . . ?
C11 N3 Eu2 124.2(4) . . ?
C14 N3 Eu1 82.6(3) . . ?
C14 N3 Eu2 121.9(4) . . ?
C14 N3 C11 105.0(5) . . ?
Eu1 N4 Eu2 77.99(12) . . ?
C6 N4 Eu1 123.2(4) . . ?
C6 N4 Eu2 79.6(3) . . ?
C9 N4 Eu1 122.5(4) . . ?
C9 N4 Eu2 82.2(3) . . ?
C9 N4 C6 105.0(5) . . ?
Si1 N5 Eu1 116.7(3) . . ?
Si2 N5 Eu1 124.9(3) . . ?
Si2 N5 Si1 118.3(3) . . ?
Si3 N6 Eu2 114.8(3) . . ?
Si3 N6 Si4 120.1(3) . . ?
Si4 N6 Eu2 124.4(3) . . ?
N1 C1 Eu1 71.3(3) . . ?
N1 C1 C20 116.5(5) . . ?
C2 C1 Eu1 80.4(4) . . ?
C2 C1 N1 111.0(5) . . ?
C2 C1 C20 132.4(6) . . ?
C20 C1 Eu1 117.1(4) . . ?
Eu1 C2 H2 126.2 . . ?
C1 C2 Eu1 72.0(4) . . ?
C1 C2 H2 126.2 . . ?
C1 C2 C3 106.3(5) . . ?
C3 C2 Eu1 77.5(4) . . ?
C3 C2 H2 126.2 . . ?
Eu1 C3 H3 126.4 . . ?
C2 C3 Eu1 74.4(4) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 Eu1 72.9(4) . . ?
C4 C3 C2 106.4(5) . . ?
C4 C3 H3 126.4 . . ?
N1 C4 Eu1 69.1(3) . . ?
N1 C4 C3 110.2(5) . . ?
N1 C4 C5 116.5(5) . . ?
C3 C4 Eu1 79.7(4) . . ?
C3 C4 C5 133.1(6) . . ?
C5 C4 Eu1 121.2(4) . . ?
C4 C5 C6 103.8(5) . . ?
C4 C5 C21 109.6(5) . . ?
C4 C5 C23 111.4(5) . . ?
C6 C5 C21 111.4(5) . . ?
C6 C5 C23 109.4(5) . . ?
C23 C5 C21 111.0(5) . . ?
N4 C6 Eu2 71.3(3) . . ?
N4 C6 C5 115.3(5) . . ?
C5 C6 Eu2 120.0(4) . . ?
C7 C6 Eu2 79.7(4) . . ?
C7 C6 N4 111.5(6) . . ?
C7 C6 C5 132.9(6) . . ?
Eu2 C7 H7 126.3 . . ?
C6 C7 Eu2 72.8(3) . . ?
C6 C7 H7 126.3 . . ?
C6 C7 C8 105.9(6) . . ?
C8 C7 Eu2 77.0(3) . . ?
C8 C7 H7 126.3 . . ?
Eu2 C8 H8 126.3 . . ?
C7 C8 Eu2 74.5(3) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 Eu2 73.8(3) . . ?
C9 C8 C7 106.3(6) . . ?
C9 C8 H8 126.3 . . ?
N4 C9 Eu2 69.3(3) . . ?
N4 C9 C8 110.5(6) . . ?
N4 C9 C10 115.0(5) . . ?
C8 C9 Eu2 78.7(4) . . ?
C8 C9 C10 134.4(6) . . ?
C10 C9 Eu2 120.0(4) . . ?
C9 C10 C25 109.7(5) . . ?
C9 C10 C27 112.1(5) . . ?
C11 C10 C9 104.3(5) . . ?
C11 C10 C25 110.4(5) . . ?
C11 C10 C27 109.7(5) . . ?
C27 C10 C25 110.5(5) . . ?
N3 C11 Eu1 71.3(3) . . ?
N3 C11 C10 116.1(5) . . ?
C10 C11 Eu1 118.4(4) . . ?
C12 C11 Eu1 79.9(4) . . ?
C12 C11 N3 110.2(5) . . ?
C12 C11 C10 133.5(6) . . ?
Eu1 C12 H12 125.9 . . ?
C11 C12 Eu1 72.5(4) . . ?
C11 C12 H12 125.9 . . ?
C11 C12 C13 106.8(5) . . ?
C13 C12 Eu1 77.6(4) . . ?
C13 C12 H12 125.9 . . ?
Eu1 C13 H13 117.1 . . ?
C12 C13 Eu1 74.6(4) . . ?
C12 C13 H13 126.8 . . ?
C14 C13 Eu1 73.7(4) . . ?
C14 C13 C12 106.3(5) . . ?
C14 C13 H13 126.8 . . ?
N3 C14 Eu1 69.2(3) . . ?
N3 C14 C15 115.7(5) . . ?
C13 C14 Eu1 79.4(4) . . ?
C13 C14 N3 110.9(5) . . ?
C13 C14 C15 133.3(6) . . ?
C15 C14 Eu1 118.9(4) . . ?
C14 C15 C29 112.3(5) . . ?
C14 C15 C31 108.2(5) . . ?
C16 C15 C14 103.8(5) . . ?
C16 C15 C29 111.2(5) . . ?
C16 C15 C31 110.7(5) . . ?
C29 C15 C31 110.4(5) . . ?
N2 C16 Eu2 73.2(3) . . ?
N2 C16 C15 116.8(5) . . ?
C15 C16 Eu2 118.7(4) . . ?
C17 C16 Eu2 80.3(3) . . ?
C17 C16 N2 109.5(6) . . ?
C17 C16 C15 133.2(6) . . ?
Eu2 C17 H17 125.9 . . ?
C16 C17 Eu2 71.6(3) . . ?
C16 C17 H17 125.9 . . ?
C16 C17 C18 106.8(6) . . ?
C18 C17 Eu2 78.9(3) . . ?
C18 C17 H17 125.9 . . ?
Eu2 C18 H18 117.8 . . ?
C17 C18 Eu2 73.3(3) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 Eu2 74.5(3) . . ?
C19 C18 C17 106.9(6) . . ?
C19 C18 H18 126.5 . . ?
N2 C19 Eu2 68.7(3) . . ?
N2 C19 C20 115.9(5) . . ?
C18 C19 Eu2 78.9(3) . . ?
C18 C19 N2 111.2(6) . . ?
C18 C19 C20 132.7(6) . . ?
C20 C19 Eu2 121.2(4) . . ?
C1 C20 C33 110.3(5) . . ?
C1 C20 C35 110.3(5) . . ?
C19 C20 C1 104.1(5) . . ?
C19 C20 C33 112.2(5) . . ?
C19 C20 C35 108.4(5) . . ?
C33 C20 C35 111.3(5) . . ?
C5 C21 H21A 108.7 . . ?
C5 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 C5 114.1(6) . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C5 C23 H23A 108.4 . . ?
C5 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C5 115.3(5) . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C25 H25A 108.7 . . ?
C10 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 C10 114.2(6) . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C27 H27A 108.6 . . ?
C10 C27 H27B 108.6 . . ?
C10 C27 C28 114.5(6) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C15 C29 H29A 108.4 . . ?
C15 C29 H29B 108.4 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 C15 115.6(6) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C31 H31A 108.7 . . ?
C15 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 C15 114.4(5) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C33 H33A 108.5 . . ?
C20 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C34 C33 C20 115.2(6) . . ?
C34 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C35 H35A 108.6 . . ?
C20 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C20 114.8(6) . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si2 C40 H40A 109.5 . . ?
Si2 C40 H40B 109.5 . . ?
Si2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si4 C48 H48A 109.5 . . ?
Si4 C48 H48B 109.5 . . ?
Si4 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_olex2_date_sample_data_collection 2019-05-20
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.524
_oxdiff_exptl_absorpt_empirical_full_min 0.591
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8601(18)
2 0.1399(18)
####################################################################### 
# 
# 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_LEu2(HMDS)(thf)
_database_code_depnum_ccdc_archive 'CCDC 1991062'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-03-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H74 Eu2 N5 O Si2'
_chemical_formula_sum            'C46 H74 Eu2 N5 O Si2'
_chemical_formula_weight         1073.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C46H74Eu2N5OSi2
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'
Eu Eu -0.1578 3.6682 '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'
Si Si 0.0817 0.0704 '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                   13.7438(4)
_cell_length_b                   20.1221(6)
_cell_length_c                   17.6945(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.855(2)
_cell_angle_gamma                90
_cell_volume                     4892.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14378
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.9050
_cell_measurement_theta_min      2.9490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.626
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2188
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 27 -3 0.1154
-6 -27 3 0.1154
9 13 -19 0.1071
6 -11 -22 0.1389
-6 15 20 0.1163
17 1 12 0.0262
-17 -1 -12 0.0192

_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.045
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
6.0429 27.0177 -3.1445 0.1771 -0.0325 -0.9935
-6.0429 -27.0177 3.1445 -0.1771 0.0325 0.9935
8.9740 12.9557 -19.1096 -0.5747 0.2266 -0.7869
5.9216 -11.0783 -21.9954 -0.9554 0.3199 -0.0106
-5.9226 15.0809 19.9753 0.9640 -0.2485 -0.1355
17.0809 0.9687 11.9498 -0.1384 -0.9706 -0.2419
-17.0809 -0.9687 -11.9498 0.1384 0.9706 0.2419

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.240
_diffrn_reflns_theta_min         2.329
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  35.00   1.00   15.00    --   18.41 -57.00  60.00   84
  2  ω    -20.00  57.00   1.00   15.00    --   18.41 -99.00 -60.00   77
  3  ω     35.00  91.00   1.00   15.00    --   18.41 178.00  90.00   56
  4  ω      0.00  88.00   1.00   15.00    --   18.41  38.00-120.00   88
  5  ω    -11.00  90.00   1.00   15.00    --   18.41  19.00  30.00  101
  6  ω     34.00  89.00   1.00   15.00    --   18.41-178.00 -90.00   55
  7  ω      2.00  86.00   1.00   15.00    --   18.41  57.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0283794000
_diffrn_orient_matrix_UB_12      0.0161223000
_diffrn_orient_matrix_UB_13      0.0276748000
_diffrn_orient_matrix_UB_21      -0.0382113000
_diffrn_orient_matrix_UB_22      0.0042064000
_diffrn_orient_matrix_UB_23      -0.0269478000
_diffrn_orient_matrix_UB_31      -0.0199268000
_diffrn_orient_matrix_UB_32      -0.0310639000
_diffrn_orient_matrix_UB_33      0.0107620000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5542
_reflns_number_total             6620
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         3.196
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.097
_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)+(0.0400P)²+23.5640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B),
 C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Eu1 Eu 0.500000 0.71151(2) 0.750000 0.01128(8) Uani 1 2 d S T P . .
Eu2 Eu 0.500000 0.54440(2) 0.750000 0.01282(8) Uani 1 2 d S T P . .
Si1 Si 0.50019(10) 0.86922(6) 0.83383(9) 0.0309(3) Uani 1 1 d . . . . .
O1 O 0.500000 0.4194(2) 0.750000 0.0261(10) Uani 1 2 d S T P . .
N1 N 0.3430(2) 0.62775(15) 0.75611(18) 0.0136(6) Uani 1 1 d . . . . .
N2 N 0.4904(2) 0.63516(15) 0.62941(18) 0.0142(6) Uani 1 1 d . . . . .
N3 N 0.500000 0.8261(2) 0.750000 0.0262(12) Uani 1 2 d S T P . .
C1 C 0.3255(3) 0.66770(19) 0.8176(2) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.2986(3) 0.7308(2) 0.7944(2) 0.0180(8) Uani 1 1 d . . . . .
H2 H 0.274257 0.766432 0.826859 0.022 Uiso 1 1 calc R . . . .
C3 C 0.2924(3) 0.7290(2) 0.7136(2) 0.0183(8) Uani 1 1 d . . . . .
H3 H 0.276159 0.763865 0.681352 0.022 Uiso 1 1 calc R . . . .
C4 C 0.3156(3) 0.6644(2) 0.6934(2) 0.0159(8) Uani 1 1 d . . . . .
C5 C 0.3117(3) 0.62690(19) 0.6197(2) 0.0179(8) Uani 1 1 d . . . . .
C6 C 0.2925(3) 0.6733(2) 0.5520(2) 0.0222(9) Uani 1 1 d . . . . .
H6A H 0.226852 0.690721 0.555319 0.027 Uiso 1 1 calc R . . . .
H6B H 0.337021 0.710596 0.555304 0.027 Uiso 1 1 calc R . . . .
C7 C 0.3040(4) 0.6397(3) 0.4750(3) 0.0335(11) Uani 1 1 d . . . . .
H7A H 0.290983 0.671349 0.435562 0.050 Uiso 1 1 calc GR . . . .
H7B H 0.258902 0.603382 0.470610 0.050 Uiso 1 1 calc GR . . . .
H7C H 0.369199 0.623240 0.470618 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.2314(3) 0.5726(2) 0.6251(3) 0.0230(9) Uani 1 1 d . . . . .
H8A H 0.230508 0.547203 0.578537 0.028 Uiso 1 1 calc R . . . .
H8B H 0.248903 0.542404 0.665830 0.028 Uiso 1 1 calc R . . . .
C9 C 0.1289(4) 0.5986(3) 0.6389(4) 0.0405(13) Uani 1 1 d . . . . .
H9A H 0.108578 0.626039 0.597132 0.061 Uiso 1 1 calc GR . . . .
H9B H 0.128670 0.624310 0.684554 0.061 Uiso 1 1 calc GR . . . .
H9C H 0.084901 0.561814 0.643515 0.061 Uiso 1 1 calc GR . . . .
C10 C 0.4104(3) 0.59563(19) 0.6138(2) 0.0157(8) Uani 1 1 d . . . . .
C11 C 0.4398(3) 0.53292(19) 0.5898(2) 0.0185(8) Uani 1 1 d . . . . .
H11 H 0.397463 0.498437 0.568052 0.022 Uiso 1 1 calc R . . . .
C12 C 0.5431(3) 0.5353(2) 0.5854(2) 0.0187(8) Uani 1 1 d . . . . .
H12 H 0.584076 0.500956 0.570818 0.022 Uiso 1 1 calc R . . . .
C13 C 0.5705(3) 0.59843(19) 0.6072(2) 0.0158(8) Uani 1 1 d . . . . .
C14 C 0.6661(3) 0.63452(19) 0.6061(2) 0.0175(8) Uani 1 1 d . . . . .
C15 C 0.7509(3) 0.5857(2) 0.5960(3) 0.0234(9) Uani 1 1 d . . . . .
H15A H 0.748346 0.552715 0.635905 0.028 Uiso 1 1 calc R . . . .
H15B H 0.741808 0.562740 0.548281 0.028 Uiso 1 1 calc R . . . .
C16 C 0.8517(4) 0.6174(3) 0.5974(3) 0.0380(12) Uani 1 1 d . . . . .
H16A H 0.857972 0.646274 0.554515 0.057 Uiso 1 1 calc GR . . . .
H16B H 0.900337 0.583253 0.595386 0.057 Uiso 1 1 calc GR . . . .
H16C H 0.860192 0.642655 0.643025 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.6635(3) 0.6878(2) 0.5422(2) 0.0231(9) Uani 1 1 d . . . . .
H17A H 0.615687 0.721323 0.554878 0.028 Uiso 1 1 calc R . . . .
H17B H 0.726460 0.709476 0.540651 0.028 Uiso 1 1 calc R . . . .
C18 C 0.6391(4) 0.6608(3) 0.4636(3) 0.0348(12) Uani 1 1 d . . . . .
H18A H 0.638473 0.696595 0.427815 0.052 Uiso 1 1 calc GR . . . .
H18B H 0.576234 0.639984 0.464084 0.052 Uiso 1 1 calc GR . . . .
H18C H 0.687255 0.628679 0.449570 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.4151(4) 0.3777(2) 0.7603(4) 0.0418(13) Uani 1 1 d . . . . .
H19A H 0.373091 0.378941 0.715818 0.050 Uiso 1 1 calc R . . . .
H19B H 0.378343 0.392366 0.803615 0.050 Uiso 1 1 calc R . . . .
C20 C 0.4548(4) 0.3083(2) 0.7731(4) 0.0477(15) Uani 1 1 d . . . . .
H20A H 0.469801 0.300621 0.826103 0.057 Uiso 1 1 calc R . . . .
H20B H 0.409138 0.274832 0.755382 0.057 Uiso 1 1 calc R . . . .
C21 C 0.3781(4) 0.9043(3) 0.8584(4) 0.0548(18) Uani 1 1 d . . . . .
H21A H 0.352436 0.928986 0.816234 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.384957 0.933130 0.901401 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.334465 0.868633 0.870285 0.082 Uiso 1 1 calc GR . . . .
C22 C 0.5891(5) 0.9401(3) 0.8369(4) 0.0492(16) Uani 1 1 d . . . . .
H22A H 0.652889 0.923934 0.825331 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.589953 0.959374 0.886537 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.569869 0.973068 0.800493 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.5386(4) 0.8146(2) 0.9152(3) 0.0380(12) Uani 1 1 d . . . . .
H23A H 0.518954 0.769688 0.905112 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.508426 0.829936 0.960563 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.608069 0.816438 0.921405 0.057 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
Eu1 N1 2.741(3) 2_656 ?
Eu1 N1 2.741(3) . ?
Eu1 N2 2.631(3) . ?
Eu1 N2 2.631(3) 2_656 ?
Eu1 N3 2.306(5) . ?
Eu1 C1 2.836(4) 2_656 ?
Eu1 C1 2.837(4) . ?
Eu1 C2 2.915(4) 2_656 ?
Eu1 C2 2.915(4) . ?
Eu1 C3 2.937(4) . ?
Eu1 C4 2.872(4) 2_656 ?
Eu1 C4 2.872(4) . ?
Eu2 O1 2.516(4) . ?
Eu2 N1 2.736(3) 2_656 ?
Eu2 N1 2.736(3) . ?
Eu2 N2 2.810(3) . ?
Eu2 N2 2.810(3) 2_656 ?
Eu2 C10 2.880(4) . ?
Eu2 C10 2.880(4) 2_656 ?
Eu2 C11 2.951(4) 2_656 ?
Eu2 C11 2.951(4) . ?
Eu2 C12 2.986(4) 2_656 ?
Eu2 C13 2.929(4) . ?
Eu2 C13 2.929(4) 2_656 ?
Si1 N3 1.718(3) . ?
Si1 C21 1.878(6) . ?
Si1 C22 1.877(5) . ?
Si1 C23 1.880(6) . ?
O1 C19 1.450(6) . ?
O1 C19 1.450(6) 2_656 ?
N1 C1 1.377(5) . ?
N1 C4 1.380(5) . ?
N2 C10 1.381(5) . ?
N2 C13 1.388(5) . ?
C1 C2 1.384(5) . ?
C1 C14 1.509(6) 2_656 ?
C2 H2 0.9800 . ?
C2 C3 1.431(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(5) . ?
C4 C5 1.507(6) . ?
C5 C6 1.538(6) . ?
C5 C8 1.558(6) . ?
C5 C10 1.501(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.531(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.525(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.393(5) . ?
C11 H11 0.9800 . ?
C11 C12 1.425(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(6) . ?
C13 C14 1.502(6) . ?
C14 C15 1.536(6) . ?
C14 C17 1.559(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.525(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.525(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.515(7) . ?
C20 C20 1.496(12) 2_656 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
N1 Eu1 N1 104.13(13) . 2_656 ?
N1 Eu1 C1 28.51(10) 2_656 2_656 ?
N1 Eu1 C1 119.78(10) . 2_656 ?
N1 Eu1 C1 119.77(10) 2_656 . ?
N1 Eu1 C1 28.51(10) . . ?
N1 Eu1 C2 47.17(10) . . ?
N1 Eu1 C2 147.56(10) . 2_656 ?
N1 Eu1 C2 47.17(10) 2_656 2_656 ?
N1 Eu1 C2 147.56(10) 2_656 . ?
N1 Eu1 C3 47.12(10) . . ?
N1 Eu1 C3 145.86(10) 2_656 . ?
N1 Eu1 C4 118.30(10) 2_656 . ?
N1 Eu1 C4 118.30(10) . 2_656 ?
N1 Eu1 C4 28.33(10) 2_656 2_656 ?
N1 Eu1 C4 28.33(10) . . ?
N2 Eu1 N1 68.85(10) 2_656 . ?
N2 Eu1 N1 69.08(10) 2_656 2_656 ?
N2 Eu1 N1 68.85(10) . 2_656 ?
N2 Eu1 N1 69.08(10) . . ?
N2 Eu1 N2 108.55(14) 2_656 . ?
N2 Eu1 C1 60.61(11) . 2_656 ?
N2 Eu1 C1 97.35(11) . . ?
N2 Eu1 C1 60.61(11) 2_656 . ?
N2 Eu1 C1 97.35(11) 2_656 2_656 ?
N2 Eu1 C2 84.03(11) . 2_656 ?
N2 Eu1 C2 105.06(11) 2_656 2_656 ?
N2 Eu1 C2 105.07(11) . . ?
N2 Eu1 C2 84.03(11) 2_656 . ?
N2 Eu1 C3 81.67(11) . . ?
N2 Eu1 C3 106.54(11) 2_656 . ?
N2 Eu1 C4 97.09(11) . 2_656 ?
N2 Eu1 C4 97.09(11) 2_656 . ?
N2 Eu1 C4 59.39(11) 2_656 2_656 ?
N2 Eu1 C4 59.40(11) . . ?
N3 Eu1 N1 127.94(6) . . ?
N3 Eu1 N1 127.94(7) . 2_656 ?
N3 Eu1 N2 125.72(7) . . ?
N3 Eu1 N2 125.72(7) . 2_656 ?
N3 Eu1 C1 108.11(8) . . ?
N3 Eu1 C1 108.10(8) . 2_656 ?
N3 Eu1 C2 82.33(8) . 2_656 ?
N3 Eu1 C2 82.33(8) . . ?
N3 Eu1 C3 83.13(8) . . ?
N3 Eu1 C4 109.29(8) . 2_656 ?
N3 Eu1 C4 109.29(8) . . ?
C1 Eu1 C1 143.79(15) 2_656 . ?
C1 Eu1 C2 27.80(11) 2_656 2_656 ?
C1 Eu1 C2 27.80(11) . . ?
C1 Eu1 C2 165.35(12) . 2_656 ?
C1 Eu1 C2 165.35(12) 2_656 . ?
C1 Eu1 C3 45.95(11) . . ?
C1 Eu1 C3 140.32(11) 2_656 . ?
C1 Eu1 C4 45.34(11) 2_656 2_656 ?
C1 Eu1 C4 119.84(11) 2_656 . ?
C1 Eu1 C4 45.34(11) . . ?
C1 Eu1 C4 119.84(11) . 2_656 ?
C2 Eu1 C2 164.66(16) . 2_656 ?
C2 Eu1 C3 28.31(11) . . ?
C2 Eu1 C3 148.05(11) 2_656 . ?
C4 Eu1 C2 141.88(11) 2_656 . ?
C4 Eu1 C2 141.88(11) . 2_656 ?
C4 Eu1 C2 45.69(11) . . ?
C4 Eu1 C2 45.69(11) 2_656 2_656 ?
C4 Eu1 C3 164.86(11) 2_656 . ?
C4 Eu1 C3 27.60(11) . . ?
C4 Eu1 C4 141.43(16) . 2_656 ?
O1 Eu2 N1 127.80(6) . . ?
O1 Eu2 N1 127.80(6) . 2_656 ?
O1 Eu2 N2 130.53(6) . . ?
O1 Eu2 N2 130.53(6) . 2_656 ?
O1 Eu2 C10 110.97(8) . 2_656 ?
O1 Eu2 C10 110.97(8) . . ?
O1 Eu2 C11 85.51(8) . 2_656 ?
O1 Eu2 C11 85.51(8) . . ?
O1 Eu2 C12 86.47(8) . 2_656 ?
O1 Eu2 C13 111.79(7) . . ?
O1 Eu2 C13 111.79(8) . 2_656 ?
N1 Eu2 N1 104.40(13) 2_656 . ?
N1 Eu2 N2 66.63(9) . . ?
N1 Eu2 N2 66.42(9) 2_656 . ?
N1 Eu2 N2 66.63(9) 2_656 2_656 ?
N1 Eu2 N2 66.42(9) . 2_656 ?
N1 Eu2 C10 94.30(10) . 2_656 ?
N1 Eu2 C10 59.09(10) . . ?
N1 Eu2 C10 94.30(10) 2_656 . ?
N1 Eu2 C10 59.09(11) 2_656 2_656 ?
N1 Eu2 C11 102.72(11) 2_656 . ?
N1 Eu2 C11 82.87(11) 2_656 2_656 ?
N1 Eu2 C11 82.87(11) . . ?
N1 Eu2 C11 102.72(11) . 2_656 ?
N1 Eu2 C12 80.27(11) . 2_656 ?
N1 Eu2 C12 104.15(11) 2_656 2_656 ?
N1 Eu2 C13 94.46(10) . . ?
N1 Eu2 C13 94.46(10) 2_656 2_656 ?
N1 Eu2 C13 57.81(10) . 2_656 ?
N1 Eu2 C13 57.81(10) 2_656 . ?
N2 Eu2 N2 98.93(13) . 2_656 ?
N2 Eu2 C10 114.67(10) . 2_656 ?
N2 Eu2 C10 28.05(10) 2_656 2_656 ?
N2 Eu2 C10 114.67(10) 2_656 . ?
N2 Eu2 C10 28.05(10) . . ?
N2 Eu2 C11 142.16(10) . 2_656 ?
N2 Eu2 C11 142.16(10) 2_656 . ?
N2 Eu2 C11 46.53(10) 2_656 2_656 ?
N2 Eu2 C11 46.53(10) . . ?
N2 Eu2 C12 140.59(10) . 2_656 ?
N2 Eu2 C12 46.16(10) 2_656 2_656 ?
N2 Eu2 C13 27.89(10) . . ?
N2 Eu2 C13 113.66(10) 2_656 . ?
N2 Eu2 C13 113.66(10) . 2_656 ?
N2 Eu2 C13 27.89(10) 2_656 2_656 ?
C10 Eu2 C10 138.06(15) 2_656 . ?
C10 Eu2 C11 160.42(11) . 2_656 ?
C10 Eu2 C11 27.61(11) . . ?
C10 Eu2 C11 27.61(11) 2_656 2_656 ?
C10 Eu2 C11 160.42(11) 2_656 . ?
C10 Eu2 C12 138.53(11) . 2_656 ?
C10 Eu2 C12 45.15(12) 2_656 2_656 ?
C10 Eu2 C13 44.60(11) . . ?
C10 Eu2 C13 44.61(11) 2_656 2_656 ?
C10 Eu2 C13 116.50(11) 2_656 . ?
C10 Eu2 C13 116.50(11) . 2_656 ?
C11 Eu2 C11 171.02(15) . 2_656 ?
C11 Eu2 C12 27.76(11) 2_656 2_656 ?
C11 Eu2 C12 151.08(12) . 2_656 ?
C13 Eu2 C11 140.03(11) . 2_656 ?
C13 Eu2 C11 140.03(11) 2_656 . ?
C13 Eu2 C11 44.91(11) . . ?
C13 Eu2 C11 44.91(11) 2_656 2_656 ?
C13 Eu2 C12 159.59(11) . 2_656 ?
C13 Eu2 C12 26.93(11) 2_656 2_656 ?
C13 Eu2 C13 136.42(15) 2_656 . ?
N3 Si1 Eu1 34.63(14) . . ?
N3 Si1 C21 113.6(2) . . ?
N3 Si1 C22 113.6(3) . . ?
N3 Si1 C23 111.3(2) . . ?
C21 Si1 Eu1 116.33(19) . . ?
C21 Si1 C22 106.9(3) . . ?
C21 Si1 C23 106.5(3) . . ?
C22 Si1 Eu1 134.1(2) . . ?
C22 Si1 C23 104.2(3) . . ?
C23 Si1 Eu1 78.08(16) . . ?
C19 O1 Eu2 125.3(2) . . ?
C19 O1 Eu2 125.3(2) 2_656 . ?
C19 O1 C19 109.4(5) 2_656 . ?
Eu2 N1 Eu1 75.74(8) . . ?
C1 N1 Eu1 79.6(2) . . ?
C1 N1 Eu2 122.4(2) . . ?
C1 N1 C4 106.0(3) . . ?
C4 N1 Eu1 81.1(2) . . ?
C4 N1 Eu2 120.1(2) . . ?
Eu1 N2 Eu2 76.26(8) . . ?
C10 N2 Eu1 121.9(2) . . ?
C10 N2 Eu2 78.8(2) . . ?
C10 N2 C13 105.6(3) . . ?
C13 N2 Eu1 120.7(2) . . ?
C13 N2 Eu2 80.8(2) . . ?
Si1 N3 Eu1 120.32(14) 2_656 . ?
Si1 N3 Eu1 120.32(14) . . ?
Si1 N3 Si1 119.4(3) . 2_656 ?
N1 C1 Eu1 71.9(2) . . ?
N1 C1 C2 110.5(4) . . ?
N1 C1 C14 115.9(3) . 2_656 ?
C2 C1 Eu1 79.3(2) . . ?
C2 C1 C14 133.5(4) . 2_656 ?
C14 C1 Eu1 117.4(3) 2_656 . ?
Eu1 C2 H2 126.1 . . ?
C1 C2 Eu1 72.9(2) . . ?
C1 C2 H2 126.1 . . ?
C1 C2 C3 106.5(4) . . ?
C3 C2 Eu1 76.7(2) . . ?
C3 C2 H2 126.1 . . ?
Eu1 C3 H3 116.6 . . ?
C2 C3 Eu1 75.0(2) . . ?
C2 C3 H3 127.1 . . ?
C4 C3 Eu1 73.6(2) . . ?
C4 C3 C2 105.8(4) . . ?
C4 C3 H3 127.1 . . ?
N1 C4 Eu1 70.6(2) . . ?
N1 C4 C3 110.7(3) . . ?
N1 C4 C5 115.8(3) . . ?
C3 C4 Eu1 78.8(2) . . ?
C3 C4 C5 133.4(4) . . ?
C5 C4 Eu1 119.1(3) . . ?
C4 C5 C6 112.0(3) . . ?
C4 C5 C8 108.3(3) . . ?
C6 C5 C8 111.1(3) . . ?
C10 C5 C4 104.4(3) . . ?
C10 C5 C6 110.2(3) . . ?
C10 C5 C8 110.7(3) . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.9(4) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 108.5 . . ?
C5 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C5 115.2(4) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 Eu2 73.2(2) . . ?
N2 C10 C5 117.5(3) . . ?
N2 C10 C11 110.5(4) . . ?
C5 C10 Eu2 117.9(3) . . ?
C11 C10 Eu2 79.0(2) . . ?
C11 C10 C5 131.8(4) . . ?
Eu2 C11 H11 126.1 . . ?
C10 C11 Eu2 73.4(2) . . ?
C10 C11 H11 126.1 . . ?
C10 C11 C12 106.2(4) . . ?
C12 C11 Eu2 77.5(2) . . ?
C12 C11 H11 126.1 . . ?
Eu2 C12 H12 116.5 . . ?
C11 C12 Eu2 74.8(2) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 Eu2 74.2(2) . . ?
C13 C12 C11 106.5(4) . . ?
C13 C12 H12 126.8 . . ?
N2 C13 Eu2 71.3(2) . . ?
N2 C13 C14 116.4(3) . . ?
C12 C13 Eu2 78.8(2) . . ?
C12 C13 N2 110.9(4) . . ?
C12 C13 C14 132.6(4) . . ?
C14 C13 Eu2 119.4(2) . . ?
C1 C14 C15 109.8(3) 2_656 . ?
C1 C14 C17 110.2(3) 2_656 . ?
C13 C14 C1 104.9(3) . 2_656 ?
C13 C14 C15 111.0(3) . . ?
C13 C14 C17 109.4(3) . . ?
C15 C14 C17 111.4(3) . . ?
C14 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 C14 114.9(4) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 108.6 . . ?
C14 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 C14 114.7(4) . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 H19A 110.7 . . ?
O1 C19 H19B 110.7 . . ?
O1 C19 C20 105.2(4) . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 H19A 110.7 . . ?
C20 C19 H19B 110.7 . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
C20 C20 C19 102.6(4) 2_656 . ?
C20 C20 H20A 111.2 2_656 . ?
C20 C20 H20B 111.2 2_656 . ?
H20A C20 H20B 109.2 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_olex2_date_sample_data_collection 2019-03-01
_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.018
_oxdiff_exptl_absorpt_empirical_full_min 0.522
####################################################################### 
# 
# 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_L2Sm4(mu-O)2(thf)2
_database_code_depnum_ccdc_archive 'CCDC 1991063'
loop_
_audit_author_name
_audit_author_address
'Nathan Schley'
;Vanderbilt University
United States of America
;
_audit_update_record             
;
2020-03-17 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H56 N4 O2 Sm2, C7 H8'
_chemical_formula_sum            'C47 H64 N4 O2 Sm2'
_chemical_formula_weight         1017.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         C50H61N4O2Sm2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 '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                   17.9470(8)
_cell_length_b                   21.5868(6)
_cell_length_c                   23.2649(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.706(4)
_cell_angle_gamma                90
_cell_volume                     8537.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8186
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      73.0950
_cell_measurement_theta_min      3.2950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.763
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.135
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -4 -14 0.0455
-10 7 7 0.0605
10 -7 -7 0.0605
9 8 -8 0.0535
3 -11 -9 0.0370
0 4 14 0.0345
4 -7 9 0.0478
-4 -13 2 0.0497
4 13 -2 0.0497

_exptl_crystal_size_max          0.159
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0021 -3.9977 -13.9939 -0.3397 -0.9615 0.0020
-10.0042 6.9935 7.0038 -0.6882 0.5953 0.4447
10.0042 -6.9935 -7.0038 0.6882 -0.5953 -0.4447
8.9975 8.0005 -8.0002 -0.0966 -0.1022 -0.9949
3.0054 -10.9943 -8.9993 0.3552 -0.9103 0.1463
-0.0021 3.9977 13.9939 0.3397 0.9615 -0.0020
4.0032 -6.9965 8.9921 0.9071 0.2905 0.1250
-3.9947 -12.9966 1.9992 0.4159 -0.3964 0.8045
3.9947 12.9966 -1.9992 -0.4159 0.3964 -0.8045

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9870
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.402
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1506
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00    3.00    --  -37.19  77.00  30.00   94
  2  ω   -108.00 -44.00   1.00    3.00    --  -37.19-167.00  46.00   64
  3  ω    -54.00  30.00   1.00    3.00    --  -37.19  57.00  90.00   84
  4  ω    -32.00  56.00   1.00    3.00    --   37.19 -38.00-180.00   88
  5  ω     20.00 104.00   1.00    3.00    --   37.19  57.00  30.00   84
  6  ω      8.00 109.00   1.00    3.00    --   37.19  19.00   0.00  101
  7  ω     23.00  91.00   1.00    3.00    --   37.19-125.00 150.00   68
  8  ω    -30.00  64.00   1.00    3.00    --   37.19 -77.00-180.00   94
  9  ω     41.00 132.00   1.00   10.00    --  111.00 -30.00  90.00   91
 10  ω    100.00 178.00   1.00   10.00    --  111.00 111.00-150.00   78
 11  ω     41.00 116.00   1.00   10.00    --  111.00-111.00  90.00   75
 12  ω     43.00 128.00   1.00   10.00    --  111.00 -45.00-150.00   85
 13  ω     93.00 178.00   1.00   10.00    --  111.00  61.00  90.00   85
 14  ω     90.00 178.00   1.00   10.00    --  111.00  30.00-150.00   88
 15  ω     42.00 109.00   1.00   10.00    --  111.00 -94.00 -30.00   67
 16  ω     44.00 129.00   1.00   10.00    --  111.00 -61.00  90.00   85
 17  ω     42.00 109.00   1.00   10.00    --  111.00 -94.00 -60.00   67
 18  ω     84.00 178.00   1.00   10.00    --  111.00  77.00 150.00   94
 19  ω    -86.00   6.00   1.00    3.00    --  -37.19 116.00 -78.00   92
 20  ω   -105.00 -10.00   1.00    3.00    --  -37.19 -77.00-150.00   95
 21  ω    -30.00  54.00   1.00    3.00    --   37.19 -57.00 -90.00   84
 22  ω     20.00 104.00   1.00    3.00    --   37.19  57.00-120.00   84
 23  ω     10.00 105.00   1.00    3.00    --   37.19  77.00 150.00   95
 24  ω     10.00 105.00   1.00    3.00    --   37.19  77.00  60.00   95
 25  ω     20.00 104.00   1.00    3.00    --   37.19  57.00 150.00   84
 26  ω     18.00 106.00   1.00    3.00    --   37.19  38.00   0.00   88
 27  ω     10.00 105.00   1.00    3.00    --   37.19  77.00 -60.00   95
 28  ω     90.00 156.00   1.00   10.00    --  111.00  30.00 -60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0630172000
_diffrn_orient_matrix_UB_12      -0.0456294000
_diffrn_orient_matrix_UB_13      0.0373179000
_diffrn_orient_matrix_UB_21      0.0071765000
_diffrn_orient_matrix_UB_22      0.0372261000
_diffrn_orient_matrix_UB_23      0.0580728000
_diffrn_orient_matrix_UB_31      -0.0646648000
_diffrn_orient_matrix_UB_32      -0.0402777000
_diffrn_orient_matrix_UB_33      0.0113529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7265
_reflns_number_total             9870
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.580
_refine_diff_density_min         -2.335
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         9870
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.110
_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)+(0.1220P)²+39.6362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2030
_refine_special_details          
'The crystal was solved as a 2-component non-merohedral twin. The disordered tetrahydrofuran was modeled over two positions with similarity restraints placed on the C-C and C-O bond distances and atom thermal parameters.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5896(19)
 0.4104(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O3-C39 \\sim O3-C39A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 O3-C40 \\sim O3-C40A
 with sigma of 0.04
 O2-C37 \\sim O2-C37A
 with sigma of 0.02
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 O2-C38 \\sim O2-C38A
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O3 \\sim C39 \\sim C39A \\sim C40 \\sim C40A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O2 \\sim C37 \\sim C37A \\sim C38 \\sim C38A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=1-FVAR(1)
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=FVAR(1)
 Sof(C37A)=Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38C)=Sof(H38D)=1-FVAR(2)
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C5(H5), C6(H6), C10(H10), C23(H23), C24(H24), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B), C29(H29A,
 H29B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B),
 C37A(H37C,H37D), C38(H38A,H38B), C38A(H38C,H38D), C39(H39A,H39B), C39A(H39C,
 H39D), C40(H40A,H40B), C40A(H40C,H40D)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C19(H19), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C47(H47A,H47B,H47C)
;
_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 0.000000 0.16137(3) 0.750000 0.0243(2) Uani 1 2 d S T P A .
Sm2 Sm -0.03185(4) -0.03568(3) 0.66437(2) 0.02588(16) Uani 1 1 d . . . . .
Sm3 Sm 0.000000 -0.23112(3) 0.750000 0.0254(2) Uani 1 2 d S T P B .
O1 O 0.0863(5) -0.0354(4) 0.7533(4) 0.0393(18) Uani 1 1 d . . . . .
O2 O 0.000000 0.2815(5) 0.750000 0.049(3) Uani 1 2 d DS TU P . .
O3 O 0.000000 -0.3528(6) 0.750000 0.064(4) Uani 1 2 d DS TU P . .
N1 N -0.0224(6) 0.0974(4) 0.6528(4) 0.029(2) Uani 1 1 d . . . . .
N2 N -0.1339(6) 0.0917(4) 0.7355(4) 0.027(2) Uani 1 1 d . . . . .
N3 N -0.0441(6) -0.1708(3) 0.6515(4) 0.0239(18) Uani 1 1 d . . . . .
N4 N -0.1267(6) -0.1623(4) 0.7549(5) 0.032(2) Uani 1 1 d . . . . .
C1 C 0.1584(8) 0.1869(5) 0.7344(6) 0.034(3) Uani 1 1 d . . . . .
H1 H 0.164567 0.219506 0.710247 0.041 Uiso 1 1 calc R . . A .
C2 C 0.1333(7) 0.1274(5) 0.7151(6) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.1176(8) 0.0981(5) 0.6530(6) 0.035(3) Uani 1 1 d . . . . .
C4 C 0.0315(7) 0.0772(5) 0.6275(6) 0.030(3) Uani 1 1 d . . . . .
C5 C -0.0048(9) 0.0450(5) 0.5740(6) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.020309 0.032926 0.544044 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0888(7) 0.0474(6) 0.5635(6) 0.033(3) Uani 1 1 d . . . . .
H6 H -0.130030 0.038271 0.525092 0.040 Uiso 1 1 calc R . . . .
C7 C -0.0985(7) 0.0811(5) 0.6123(5) 0.030(3) Uani 1 1 d . . . . .
C8 C -0.1738(7) 0.1030(6) 0.6208(6) 0.032(3) Uani 1 1 d . . . . .
C9 C -0.1581(7) 0.1284(6) 0.6847(6) 0.035(3) Uani 1 1 d . . . . .
C10 C -0.1725(6) 0.1885(5) 0.7036(6) 0.034(3) Uani 1 1 d . . . . .
H10 H -0.197117 0.222802 0.676574 0.041 Uiso 1 1 calc R . . A .
C11 C 0.1325(9) 0.1456(6) 0.6079(6) 0.042(3) Uani 1 1 d . . . . .
H11A H 0.182528 0.165857 0.627167 0.051 Uiso 1 1 calc R . . . .
H11B H 0.136629 0.123436 0.572756 0.051 Uiso 1 1 calc R . . . .
C12 C 0.0682(9) 0.1957(6) 0.5861(7) 0.048(4) Uani 1 1 d . . . . .
H12A H 0.018704 0.176305 0.565334 0.071 Uiso 1 1 calc GR . . . .
H12B H 0.081877 0.223572 0.558906 0.071 Uiso 1 1 calc GR . . . .
H12C H 0.063984 0.218345 0.620405 0.071 Uiso 1 1 calc GR . . . .
C13 C 0.1728(8) 0.0421(5) 0.6572(6) 0.037(3) Uani 1 1 d . . . . .
H13A H 0.161489 0.010921 0.683278 0.044 Uiso 1 1 calc R . . . .
H13B H 0.161696 0.024030 0.617104 0.044 Uiso 1 1 calc R . . . .
C14 C 0.2581(9) 0.0582(7) 0.6812(7) 0.051(4) Uani 1 1 d . . . . .
H14A H 0.270956 0.085953 0.653509 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.288991 0.021159 0.685402 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.269169 0.077870 0.720019 0.077 Uiso 1 1 calc GR . . . .
C15 C -0.2322(8) 0.0484(6) 0.6121(7) 0.039(3) Uani 1 1 d . . . . .
H15A H -0.239238 0.030013 0.572614 0.047 Uiso 1 1 calc R . . . .
H15B H -0.208482 0.017135 0.642412 0.047 Uiso 1 1 calc R . . . .
C16 C -0.3121(9) 0.0639(7) 0.6162(8) 0.053(4) Uani 1 1 d . . . . .
H16A H -0.340086 0.089259 0.582227 0.080 Uiso 1 1 calc GR . . . .
H16B H -0.306116 0.085950 0.653202 0.080 Uiso 1 1 calc GR . . . .
H16C H -0.340970 0.026361 0.615685 0.080 Uiso 1 1 calc GR . . . .
C17 C -0.2105(8) 0.1536(6) 0.5726(5) 0.037(3) Uani 1 1 d . . . . .
H17A H -0.233130 0.133416 0.533613 0.044 Uiso 1 1 calc R . . . .
H17B H -0.253151 0.173204 0.582880 0.044 Uiso 1 1 calc R . . . .
C18 C -0.1544(8) 0.2040(6) 0.5657(6) 0.040(3) Uani 1 1 d . . . . .
H18A H -0.182999 0.233790 0.536288 0.059 Uiso 1 1 calc GR . . . .
H18B H -0.113936 0.185673 0.552443 0.059 Uiso 1 1 calc GR . . . .
H18C H -0.130909 0.224116 0.604051 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.1413(8) -0.2590(6) 0.7128(7) 0.037(3) Uani 1 1 d . . . . .
H19 H 0.139500 -0.293384 0.688253 0.044 Uiso 1 1 calc R . . B .
C20 C 0.1157(7) -0.1988(6) 0.6932(5) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.0842(8) -0.1733(5) 0.6300(5) 0.030(3) Uani 1 1 d . . . . .
C22 C -0.0013(7) -0.1506(5) 0.6168(5) 0.027(2) Uani 1 1 d . . . . .
C23 C -0.0468(9) -0.1188(6) 0.5658(5) 0.037(3) Uani 1 1 d . . . . .
H23 H -0.031985 -0.109893 0.529642 0.045 Uiso 1 1 calc R . . . .
C24 C -0.1230(8) -0.1173(5) 0.5691(5) 0.032(3) Uani 1 1 d . . . . .
H24 H -0.170322 -0.105465 0.535933 0.038 Uiso 1 1 calc R . . . .
C25 C -0.1223(7) -0.1489(5) 0.6223(5) 0.029(3) Uani 1 1 d . . . . .
C26 C -0.1898(7) -0.1682(6) 0.6415(5) 0.029(3) Uani 1 1 d . . . . .
C27 C -0.1640(7) -0.1974(6) 0.7035(6) 0.037(3) Uani 1 1 d . . . . .
C28 C -0.1701(7) -0.2576(5) 0.7231(6) 0.032(3) Uani 1 1 d . . . . .
H28 H -0.198818 -0.291344 0.697150 0.038 Uiso 1 1 calc R . . B .
C29 C 0.1372(7) -0.1187(6) 0.6252(6) 0.036(3) Uani 1 1 d . . . . .
H29A H 0.116338 -0.101161 0.584843 0.043 Uiso 1 1 calc R . . . .
H29B H 0.133830 -0.087026 0.653837 0.043 Uiso 1 1 calc R . . . .
C30 C 0.2231(9) -0.1340(7) 0.6370(8) 0.057(4) Uani 1 1 d . . . . .
H30A H 0.228622 -0.157519 0.603508 0.085 Uiso 1 1 calc GR . . . .
H30B H 0.242332 -0.157961 0.673533 0.085 Uiso 1 1 calc GR . . . .
H30C H 0.252800 -0.096368 0.641254 0.085 Uiso 1 1 calc GR . . . .
C31 C 0.0875(9) -0.2225(6) 0.5820(6) 0.041(3) Uani 1 1 d . . . . .
H31A H 0.080726 -0.201619 0.543721 0.049 Uiso 1 1 calc R . . . .
H31B H 0.139304 -0.241359 0.594744 0.049 Uiso 1 1 calc R . . . .
C32 C 0.0259(10) -0.2737(6) 0.5715(7) 0.053(4) Uani 1 1 d . . . . .
H32A H 0.036362 -0.305044 0.545773 0.080 Uiso 1 1 calc GR . . . .
H32B H -0.025453 -0.256596 0.552382 0.080 Uiso 1 1 calc GR . . . .
H32C H 0.028112 -0.291787 0.609709 0.080 Uiso 1 1 calc GR . . . .
C33 C -0.2433(8) -0.1124(5) 0.6421(7) 0.043(3) Uani 1 1 d . . . . .
H33A H -0.212302 -0.081617 0.670064 0.052 Uiso 1 1 calc R . . . .
H33B H -0.260320 -0.093915 0.601969 0.052 Uiso 1 1 calc R . . . .
C34 C -0.3164(9) -0.1273(7) 0.6602(8) 0.058(4) Uani 1 1 d . . . . .
H34A H -0.342800 -0.162646 0.637668 0.087 Uiso 1 1 calc GR . . . .
H34B H -0.351341 -0.092363 0.651326 0.087 Uiso 1 1 calc GR . . . .
H34C H -0.300790 -0.136231 0.702812 0.087 Uiso 1 1 calc GR . . . .
C35 C -0.2397(7) -0.2168(6) 0.5955(6) 0.038(3) Uani 1 1 d . . . . .
H35A H -0.276261 -0.236032 0.612965 0.046 Uiso 1 1 calc R . . . .
H35B H -0.270432 -0.195187 0.559043 0.046 Uiso 1 1 calc R . . . .
C36 C -0.1926(8) -0.2681(6) 0.5772(7) 0.044(3) Uani 1 1 d . . . . .
H36A H -0.228114 -0.298194 0.552578 0.066 Uiso 1 1 calc GR . . . .
H36B H -0.158549 -0.287860 0.612974 0.066 Uiso 1 1 calc GR . . . .
H36C H -0.161536 -0.250443 0.554525 0.066 Uiso 1 1 calc GR . . . .
C37 C 0.0586(17) 0.3218(10) 0.7362(19) 0.050(4) Uani 0.54(4) 1 d D U . A 1
H37A H 0.050461 0.322017 0.692889 0.060 Uiso 0.54(4) 1 calc R . . A 1
H37B H 0.111468 0.306983 0.757013 0.060 Uiso 0.54(4) 1 calc R . . A 1
C37A C 0.0666(16) 0.3255(12) 0.770(2) 0.052(5) Uani 0.46(4) 1 d D U . A 2
H37C H 0.110124 0.311468 0.757206 0.063 Uiso 0.46(4) 1 calc R . . A 2
H37D H 0.084694 0.329381 0.813928 0.063 Uiso 0.46(4) 1 calc R . . A 2
C38 C 0.047(3) 0.3867(11) 0.7580(19) 0.054(5) Uani 0.54(4) 1 d D U . A 1
H38A H 0.064867 0.418471 0.735774 0.065 Uiso 0.54(4) 1 calc R . . A 1
H38B H 0.074151 0.391694 0.801149 0.065 Uiso 0.54(4) 1 calc R . . A 1
C38A C 0.035(3) 0.3873(12) 0.740(2) 0.053(5) Uani 0.46(4) 1 d D U . A 2
H38C H 0.070228 0.421618 0.757291 0.064 Uiso 0.46(4) 1 calc R . . A 2
H38D H 0.022462 0.386403 0.696588 0.064 Uiso 0.46(4) 1 calc R . . A 2
C39 C -0.0238(19) -0.3863(9) 0.6962(11) 0.066(5) Uani 0.67(3) 1 d D U . B 1
H39A H -0.000100 -0.370494 0.667073 0.079 Uiso 0.67(3) 1 calc R . . B 1
H39B H -0.080560 -0.386505 0.678112 0.079 Uiso 0.67(3) 1 calc R . . B 1
C39A C 0.040(3) -0.3909(17) 0.721(3) 0.065(5) Uani 0.33(3) 1 d D U . B 2
H39C H 0.094058 -0.398370 0.746110 0.077 Uiso 0.33(3) 1 calc R . . B 2
H39D H 0.039298 -0.374226 0.682078 0.077 Uiso 0.33(3) 1 calc R . . B 2
C40 C 0.010(2) -0.4548(9) 0.7210(17) 0.067(5) Uani 0.67(3) 1 d D U . B 1
H40A H -0.017014 -0.487460 0.693616 0.080 Uiso 0.67(3) 1 calc R . . B 1
H40B H 0.066255 -0.458009 0.728396 0.080 Uiso 0.67(3) 1 calc R . . B 1
C40A C -0.015(4) -0.4530(16) 0.714(3) 0.065(6) Uani 0.33(3) 1 d D U . B 2
H40C H -0.070814 -0.445703 0.695178 0.078 Uiso 0.33(3) 1 calc R . . B 2
H40D H 0.002729 -0.488171 0.695483 0.078 Uiso 0.33(3) 1 calc R . . B 2
C41 C -0.0980(13) -0.5505(12) 0.5629(11) 0.089(7) Uani 1 1 d . . . . .
C42 C -0.0325(16) -0.5208(12) 0.5582(15) 0.117(10) Uani 1 1 d . . . . .
H42 H 0.012801 -0.541334 0.557679 0.140 Uiso 1 1 calc R . . . .
C43 C -0.0410(16) -0.4564(14) 0.5544(13) 0.117(10) Uani 1 1 d . . . . .
H43 H 0.003655 -0.433148 0.557390 0.141 Uiso 1 1 calc R . . . .
C44 C -0.1107(15) -0.4243(12) 0.5465(11) 0.098(7) Uani 1 1 d . . . . .
H44 H -0.114735 -0.382132 0.537842 0.117 Uiso 1 1 calc R . . . .
C45 C -0.1721(13) -0.4569(14) 0.5519(9) 0.092(8) Uani 1 1 d . . . . .
H45 H -0.217968 -0.436661 0.551469 0.110 Uiso 1 1 calc R . . . .
C46 C -0.1667(16) -0.5224(14) 0.5581(9) 0.103(9) Uani 1 1 d . . . . .
H46 H -0.210029 -0.545503 0.558945 0.123 Uiso 1 1 calc R . . . .
C47 C -0.086(2) -0.6224(13) 0.5675(11) 0.178(17) Uani 1 1 d . . . . .
H47A H -0.067716 -0.634397 0.609465 0.267 Uiso 1 1 calc GR . . . .
H47B H -0.048609 -0.634368 0.548270 0.267 Uiso 1 1 calc GR . . . .
H47C H -0.135645 -0.642473 0.547705 0.267 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 O2 2.594(11) . ?
Sm1 N1 2.568(9) 2_556 ?
Sm1 N1 2.568(9) . ?
Sm1 N2 2.763(9) . ?
Sm1 N2 2.763(9) 2_556 ?
Sm1 C1 3.029(13) . ?
Sm1 C2 2.858(11) . ?
Sm1 C2 2.858(11) 2_556 ?
Sm1 C9 2.846(12) . ?
Sm1 C9 2.846(12) 2_556 ?
Sm1 C10 2.991(11) . ?
Sm1 C10 2.991(11) 2_556 ?
Sm2 O1 2.441(9) . ?
Sm2 O1 2.413(8) 2_556 ?
Sm2 N1 2.896(9) . ?
Sm2 N3 2.933(7) . ?
Sm2 C4 2.930(11) . ?
Sm2 C5 2.888(13) . ?
Sm2 C6 2.868(13) . ?
Sm2 C7 2.884(11) . ?
Sm2 C22 2.841(11) . ?
Sm2 C23 2.856(11) . ?
Sm2 C24 2.892(11) . ?
Sm2 C25 2.923(11) . ?
Sm3 O3 2.627(14) . ?
Sm3 N3 2.531(9) . ?
Sm3 N3 2.531(9) 2_556 ?
Sm3 N4 2.750(10) 2_556 ?
Sm3 N4 2.750(10) . ?
Sm3 C19 2.991(13) . ?
Sm3 C20 2.883(11) 2_556 ?
Sm3 C20 2.883(11) . ?
Sm3 C27 2.884(13) 2_556 ?
Sm3 C27 2.884(12) . ?
Sm3 C28 2.969(12) 2_556 ?
Sm3 C28 2.969(12) . ?
O2 C37 1.48(2) . ?
O2 C37 1.48(2) 2_556 ?
O2 C37A 1.48(2) . ?
O2 C37A 1.48(2) 2_556 ?
O3 C39 1.39(2) . ?
O3 C39 1.39(2) 2_556 ?
O3 C39A 1.40(3) . ?
O3 C39A 1.40(3) 2_556 ?
N1 C4 1.356(14) . ?
N1 C7 1.432(15) . ?
N2 C2 1.382(14) 2_556 ?
N2 C9 1.373(15) . ?
N3 C22 1.354(14) . ?
N3 C25 1.428(15) . ?
N4 C20 1.402(14) 2_556 ?
N4 C27 1.392(16) . ?
C1 C2 1.387(16) . ?
C1 C10 1.383(18) 2_556 ?
C2 C3 1.519(17) . ?
C3 C4 1.535(18) . ?
C3 C11 1.551(15) . ?
C3 C13 1.546(16) . ?
C4 C5 1.391(16) . ?
C5 C6 1.449(19) . ?
C6 C7 1.404(16) . ?
C7 C8 1.505(17) . ?
C8 C9 1.523(18) . ?
C8 C15 1.547(16) . ?
C8 C17 1.552(16) . ?
C9 C10 1.419(17) . ?
C11 C12 1.544(19) . ?
C13 C14 1.493(19) . ?
C15 C16 1.505(19) . ?
C17 C18 1.525(17) . ?
C19 C20 1.405(16) . ?
C19 C28 1.415(17) 2_556 ?
C20 C21 1.499(16) . ?
C21 C22 1.546(17) . ?
C21 C29 1.540(16) . ?
C21 C31 1.557(16) . ?
C22 C23 1.386(16) . ?
C23 C24 1.395(18) . ?
C24 C25 1.411(16) . ?
C25 C26 1.479(17) . ?
C26 C27 1.505(18) . ?
C26 C33 1.543(17) . ?
C26 C35 1.560(17) . ?
C27 C28 1.393(17) . ?
C29 C30 1.514(18) . ?
C31 C32 1.53(2) . ?
C33 C34 1.54(2) . ?
C35 C36 1.534(18) . ?
C37 C38 1.53(3) . ?
C37A C38A 1.53(3) . ?
C38 C38 1.62(9) 2_556 ?
C38A C38A 1.47(10) 2_556 ?
C39 C40 1.63(3) . ?
C39A C40A 1.64(3) . ?
C40 C40 1.50(8) 2_556 ?
C40A C40A 1.60(15) 2_556 ?
C41 C42 1.37(3) . ?
C41 C46 1.35(3) . ?
C41 C47 1.56(3) . ?
C42 C43 1.40(3) . ?
C43 C44 1.39(3) . ?
C44 C45 1.35(3) . ?
C45 C46 1.42(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
O2 Sm1 N2 123.00(19) . . ?
O2 Sm1 N2 123.00(19) . 2_556 ?
O2 Sm1 C1 79.5(2) . . ?
O2 Sm1 C2 104.9(2) . 2_556 ?
O2 Sm1 C2 104.9(2) . . ?
O2 Sm1 C9 104.5(3) . . ?
O2 Sm1 C9 104.5(3) . 2_556 ?
O2 Sm1 C10 78.7(2) . 2_556 ?
O2 Sm1 C10 78.7(2) . . ?
N1 Sm1 O2 122.5(2) 2_556 . ?
N1 Sm1 O2 122.5(2) . . ?
N1 Sm1 N1 115.0(4) 2_556 . ?
N1 Sm1 N2 72.5(3) 2_556 . ?
N1 Sm1 N2 72.5(3) . 2_556 ?
N1 Sm1 N2 73.4(3) . . ?
N1 Sm1 N2 73.4(3) 2_556 2_556 ?
N1 Sm1 C1 83.1(3) . . ?
N1 Sm1 C1 108.3(3) 2_556 . ?
N1 Sm1 C2 61.4(3) 2_556 2_556 ?
N1 Sm1 C2 61.4(3) . . ?
N1 Sm1 C2 101.7(3) 2_556 . ?
N1 Sm1 C2 101.7(3) . 2_556 ?
N1 Sm1 C9 100.6(3) . 2_556 ?
N1 Sm1 C9 63.1(3) . . ?
N1 Sm1 C9 100.6(3) 2_556 . ?
N1 Sm1 C9 63.1(3) 2_556 2_556 ?
N1 Sm1 C10 106.0(3) 2_556 . ?
N1 Sm1 C10 86.3(3) . . ?
N1 Sm1 C10 106.0(3) . 2_556 ?
N1 Sm1 C10 86.3(3) 2_556 2_556 ?
N2 Sm1 N2 114.0(4) . 2_556 ?
N2 Sm1 C1 45.6(3) 2_556 . ?
N2 Sm1 C1 153.8(3) . . ?
N2 Sm1 C2 126.9(3) 2_556 2_556 ?
N2 Sm1 C2 126.9(3) . . ?
N2 Sm1 C2 28.4(3) . 2_556 ?
N2 Sm1 C2 28.4(3) 2_556 . ?
N2 Sm1 C9 127.5(3) 2_556 . ?
N2 Sm1 C9 127.5(3) . 2_556 ?
N2 Sm1 C9 28.3(3) 2_556 2_556 ?
N2 Sm1 C9 28.3(3) . . ?
N2 Sm1 C10 155.5(3) . 2_556 ?
N2 Sm1 C10 45.9(3) . . ?
N2 Sm1 C10 155.5(3) 2_556 . ?
N2 Sm1 C10 45.9(3) 2_556 2_556 ?
C2 Sm1 C1 27.1(3) . . ?
C2 Sm1 C1 169.7(4) 2_556 . ?
C2 Sm1 C2 150.2(5) 2_556 . ?
C2 Sm1 C10 144.2(4) 2_556 2_556 ?
C2 Sm1 C10 44.7(4) . 2_556 ?
C2 Sm1 C10 144.2(4) . . ?
C2 Sm1 C10 44.7(4) 2_556 . ?
C9 Sm1 C1 45.3(3) 2_556 . ?
C9 Sm1 C1 142.6(4) . . ?
C9 Sm1 C2 124.5(4) 2_556 2_556 ?
C9 Sm1 C2 124.5(4) . . ?
C9 Sm1 C2 46.0(4) . 2_556 ?
C9 Sm1 C2 46.0(4) 2_556 . ?
C9 Sm1 C9 151.1(5) . 2_556 ?
C9 Sm1 C10 28.0(3) . . ?
C9 Sm1 C10 168.8(4) 2_556 . ?
C9 Sm1 C10 28.0(3) 2_556 2_556 ?
C9 Sm1 C10 168.8(4) . 2_556 ?
C10 Sm1 C1 26.6(3) 2_556 . ?
C10 Sm1 C1 145.4(3) . . ?
C10 Sm1 C10 157.4(5) 2_556 . ?
O1 Sm2 O1 77.9(3) 2_556 . ?
O1 Sm2 N1 90.9(3) . . ?
O1 Sm2 N1 97.0(3) 2_556 . ?
O1 Sm2 N3 96.0(3) . . ?
O1 Sm2 N3 92.7(3) 2_556 . ?
O1 Sm2 C4 121.6(3) 2_556 . ?
O1 Sm2 C4 86.2(3) . . ?
O1 Sm2 C5 141.4(3) 2_556 . ?
O1 Sm2 C5 108.2(4) . . ?
O1 Sm2 C6 121.3(3) 2_556 . ?
O1 Sm2 C6 132.6(3) . . ?
O1 Sm2 C7 119.0(3) . . ?
O1 Sm2 C7 96.5(3) 2_556 . ?
O1 Sm2 C22 96.2(3) . . ?
O1 Sm2 C22 119.3(3) 2_556 . ?
O1 Sm2 C23 121.0(4) . . ?
O1 Sm2 C23 132.9(3) 2_556 . ?
O1 Sm2 C24 140.8(3) . . ?
O1 Sm2 C24 109.6(3) 2_556 . ?
O1 Sm2 C25 121.6(3) . . ?
O1 Sm2 C25 86.8(3) 2_556 . ?
N1 Sm2 N3 169.1(3) . . ?
N1 Sm2 C4 26.9(3) . . ?
N1 Sm2 C25 147.3(3) . . ?
C4 Sm2 N3 145.1(3) . . ?
C5 Sm2 N1 46.0(3) . . ?
C5 Sm2 N3 123.4(3) . . ?
C5 Sm2 C4 27.6(3) . . ?
C5 Sm2 C24 89.8(3) . . ?
C5 Sm2 C25 117.8(3) . . ?
C6 Sm2 N1 47.2(3) . . ?
C6 Sm2 N3 122.9(3) . . ?
C6 Sm2 C4 46.5(3) . . ?
C6 Sm2 C5 29.2(4) . . ?
C6 Sm2 C7 28.3(3) . . ?
C6 Sm2 C24 77.8(3) . . ?
C6 Sm2 C25 103.6(3) . . ?
C7 Sm2 N1 28.7(3) . . ?
C7 Sm2 N3 144.9(3) . . ?
C7 Sm2 C4 45.4(4) . . ?
C7 Sm2 C5 46.4(4) . . ?
C7 Sm2 C24 98.8(3) . . ?
C7 Sm2 C25 118.6(3) . . ?
C22 Sm2 N1 143.7(3) . . ?
C22 Sm2 N3 27.1(3) . . ?
C22 Sm2 C4 118.1(3) . . ?
C22 Sm2 C5 98.3(3) . . ?
C22 Sm2 C6 106.8(3) . . ?
C22 Sm2 C7 134.8(3) . . ?
C22 Sm2 C23 28.2(3) . . ?
C22 Sm2 C24 45.7(4) . . ?
C22 Sm2 C25 45.2(3) . . ?
C23 Sm2 N1 122.8(3) . . ?
C23 Sm2 N3 46.3(3) . . ?
C23 Sm2 C4 103.5(3) . . ?
C23 Sm2 C5 77.9(3) . . ?
C23 Sm2 C6 79.6(3) . . ?
C23 Sm2 C7 107.0(4) . . ?
C23 Sm2 C24 28.1(4) . . ?
C23 Sm2 C25 46.1(4) . . ?
C24 Sm2 N1 124.6(3) . . ?
C24 Sm2 N3 46.4(3) . . ?
C24 Sm2 C4 117.4(3) . . ?
C24 Sm2 C25 28.1(3) . . ?
C25 Sm2 N3 28.2(3) . . ?
C25 Sm2 C4 145.4(3) . . ?
O3 Sm3 N4 122.69(18) . 2_556 ?
O3 Sm3 N4 122.69(18) . . ?
O3 Sm3 C19 78.4(2) . . ?
O3 Sm3 C20 104.0(2) . 2_556 ?
O3 Sm3 C20 104.0(2) . . ?
O3 Sm3 C27 104.6(3) . . ?
O3 Sm3 C27 104.6(3) . 2_556 ?
O3 Sm3 C28 78.9(2) . . ?
O3 Sm3 C28 78.9(2) . 2_556 ?
N3 Sm3 O3 120.97(18) . . ?
N3 Sm3 O3 120.97(18) 2_556 . ?
N3 Sm3 N3 118.1(4) 2_556 . ?
N3 Sm3 N4 73.0(3) 2_556 . ?
N3 Sm3 N4 74.7(3) 2_556 2_556 ?
N3 Sm3 N4 73.0(3) . 2_556 ?
N3 Sm3 N4 74.7(3) . . ?
N3 Sm3 C19 83.7(3) . . ?
N3 Sm3 C19 108.5(4) 2_556 . ?
N3 Sm3 C20 103.2(3) 2_556 . ?
N3 Sm3 C20 61.5(3) . . ?
N3 Sm3 C20 61.5(3) 2_556 2_556 ?
N3 Sm3 C20 103.2(3) . 2_556 ?
N3 Sm3 C27 101.2(3) . 2_556 ?
N3 Sm3 C27 62.9(4) . . ?
N3 Sm3 C27 62.9(4) 2_556 2_556 ?
N3 Sm3 C27 101.2(3) 2_556 . ?
N3 Sm3 C28 107.0(3) 2_556 . ?
N3 Sm3 C28 84.6(3) . . ?
N3 Sm3 C28 107.0(3) . 2_556 ?
N3 Sm3 C28 84.6(3) 2_556 2_556 ?
N4 Sm3 N4 114.6(4) 2_556 . ?
N4 Sm3 C19 155.5(3) . . ?
N4 Sm3 C19 46.2(3) 2_556 . ?
N4 Sm3 C20 128.0(3) . . ?
N4 Sm3 C20 128.0(3) 2_556 2_556 ?
N4 Sm3 C20 28.7(3) 2_556 . ?
N4 Sm3 C20 28.7(3) . 2_556 ?
N4 Sm3 C27 127.3(3) 2_556 . ?
N4 Sm3 C27 127.3(3) . 2_556 ?
N4 Sm3 C27 28.5(3) . . ?
N4 Sm3 C27 28.5(3) 2_556 2_556 ?
N4 Sm3 C28 154.6(3) 2_556 . ?
N4 Sm3 C28 154.6(3) . 2_556 ?
N4 Sm3 C28 45.9(3) 2_556 2_556 ?
N4 Sm3 C28 45.9(3) . . ?
C20 Sm3 C19 169.6(4) 2_556 . ?
C20 Sm3 C19 27.6(3) . . ?
C20 Sm3 C20 152.0(5) . 2_556 ?
C20 Sm3 C27 124.4(3) 2_556 2_556 ?
C20 Sm3 C27 46.6(3) 2_556 . ?
C20 Sm3 C27 124.4(3) . . ?
C20 Sm3 C27 46.6(3) . 2_556 ?
C20 Sm3 C28 142.5(3) 2_556 2_556 ?
C20 Sm3 C28 142.5(3) . . ?
C20 Sm3 C28 45.6(3) 2_556 . ?
C20 Sm3 C28 45.6(3) . 2_556 ?
C27 Sm3 C19 45.7(4) 2_556 . ?
C27 Sm3 C19 143.1(4) . . ?
C27 Sm3 C27 150.7(5) 2_556 . ?
C27 Sm3 C28 169.8(4) . 2_556 ?
C27 Sm3 C28 27.5(3) 2_556 2_556 ?
C27 Sm3 C28 27.5(3) . . ?
C27 Sm3 C28 169.8(4) 2_556 . ?
C28 Sm3 C19 144.1(3) . . ?
C28 Sm3 C19 27.5(3) 2_556 . ?
C28 Sm3 C28 157.8(4) . 2_556 ?
Sm2 O1 Sm2 102.1(3) 2_556 . ?
C37 O2 Sm1 126.0(10) 2_556 . ?
C37 O2 Sm1 126.0(10) . . ?
C37 O2 C37 108(2) 2_556 . ?
C37 O2 C37A 29.8(16) 2_556 2_556 ?
C37 O2 C37A 96.6(16) . 2_556 ?
C37A O2 Sm1 129.9(12) 2_556 . ?
C37A O2 Sm1 129.9(12) . . ?
C37A O2 C37A 100(2) 2_556 . ?
C39 O3 Sm3 121.4(10) 2_556 . ?
C39 O3 Sm3 121.4(10) . . ?
C39 O3 C39 117(2) . 2_556 ?
C39 O3 C39A 94(3) . 2_556 ?
C39 O3 C39A 47(2) 2_556 2_556 ?
C39A O3 Sm3 125.9(19) 2_556 . ?
C39A O3 Sm3 125.9(19) . . ?
Sm1 N1 Sm2 116.7(4) . . ?
C4 N1 Sm1 128.5(8) . . ?
C4 N1 Sm2 77.9(6) . . ?
C4 N1 C7 107.3(10) . . ?
C7 N1 Sm1 124.0(7) . . ?
C7 N1 Sm2 75.2(6) . . ?
C2 N2 Sm1 79.6(6) 2_556 . ?
C9 N2 Sm1 79.2(6) . . ?
C9 N2 C2 108.0(10) . 2_556 ?
Sm3 N3 Sm2 115.3(3) . . ?
C22 N3 Sm2 72.7(6) . . ?
C22 N3 Sm3 129.3(8) . . ?
C22 N3 C25 105.6(9) . . ?
C25 N3 Sm2 75.5(5) . . ?
C25 N3 Sm3 125.1(7) . . ?
C20 N4 Sm3 80.9(6) 2_556 . ?
C27 N4 Sm3 81.2(7) . . ?
C27 N4 C20 109.3(9) . 2_556 ?
C2 C1 Sm1 69.6(7) . . ?
C10 C1 Sm1 75.2(7) 2_556 . ?
C10 C1 C2 107.1(11) 2_556 . ?
N2 C2 Sm1 72.0(6) 2_556 . ?
N2 C2 C1 109.4(11) 2_556 . ?
N2 C2 C3 120.6(10) 2_556 . ?
C1 C2 Sm1 83.4(7) . . ?
C1 C2 C3 129.5(11) . . ?
C3 C2 Sm1 117.5(8) . . ?
C2 C3 C4 110.2(9) . . ?
C2 C3 C11 110.4(10) . . ?
C2 C3 C13 110.3(10) . . ?
C4 C3 C11 107.7(11) . . ?
C4 C3 C13 109.9(10) . . ?
C13 C3 C11 108.3(10) . . ?
N1 C4 Sm2 75.1(6) . . ?
N1 C4 C3 120.6(10) . . ?
N1 C4 C5 110.7(11) . . ?
C3 C4 Sm2 124.7(7) . . ?
C5 C4 Sm2 74.5(7) . . ?
C5 C4 C3 128.1(11) . . ?
C4 C5 Sm2 77.8(7) . . ?
C4 C5 C6 107.3(11) . . ?
C6 C5 Sm2 74.7(7) . . ?
C5 C6 Sm2 76.2(7) . . ?
C7 C6 Sm2 76.5(7) . . ?
C7 C6 C5 105.8(11) . . ?
N1 C7 Sm2 76.1(6) . . ?
N1 C7 C8 122.8(10) . . ?
C6 C7 Sm2 75.2(7) . . ?
C6 C7 N1 108.7(11) . . ?
C6 C7 C8 128.3(11) . . ?
C8 C7 Sm2 119.2(7) . . ?
C7 C8 C9 110.4(10) . . ?
C7 C8 C15 110.0(10) . . ?
C7 C8 C17 108.4(10) . . ?
C9 C8 C15 108.0(10) . . ?
C9 C8 C17 110.8(10) . . ?
C15 C8 C17 109.2(11) . . ?
N2 C9 Sm1 72.5(6) . . ?
N2 C9 C8 122.6(11) . . ?
N2 C9 C10 107.5(11) . . ?
C8 C9 Sm1 116.9(7) . . ?
C10 C9 Sm1 81.7(7) . . ?
C10 C9 C8 129.5(12) . . ?
C1 C10 Sm1 78.3(7) 2_556 . ?
C1 C10 C9 108.0(11) 2_556 . ?
C9 C10 Sm1 70.3(6) . . ?
C12 C11 C3 114.4(11) . . ?
C14 C13 C3 113.6(11) . . ?
C16 C15 C8 116.1(11) . . ?
C18 C17 C8 115.9(11) . . ?
C20 C19 Sm3 71.9(7) . . ?
C20 C19 C28 107.1(12) . 2_556 ?
C28 C19 Sm3 75.4(8) 2_556 . ?
N4 C20 Sm3 70.4(6) 2_556 . ?
N4 C20 C19 107.4(10) 2_556 . ?
N4 C20 C21 122.8(10) 2_556 . ?
C19 C20 Sm3 80.5(7) . . ?
C19 C20 C21 129.8(11) . . ?
C21 C20 Sm3 116.0(8) . . ?
C20 C21 C22 110.5(10) . . ?
C20 C21 C29 107.8(11) . . ?
C20 C21 C31 111.3(10) . . ?
C22 C21 C31 109.7(11) . . ?
C29 C21 C22 109.8(9) . . ?
C29 C21 C31 107.7(10) . . ?
N3 C22 Sm2 80.3(6) . . ?
N3 C22 C21 119.8(10) . . ?
N3 C22 C23 112.2(11) . . ?
C21 C22 Sm2 120.2(7) . . ?
C23 C22 Sm2 76.5(7) . . ?
C23 C22 C21 127.1(11) . . ?
C22 C23 Sm2 75.3(7) . . ?
C22 C23 C24 106.5(11) . . ?
C24 C23 Sm2 77.4(7) . . ?
C23 C24 Sm2 74.5(7) . . ?
C23 C24 C25 107.6(11) . . ?
C25 C24 Sm2 77.2(6) . . ?
N3 C25 Sm2 76.3(5) . . ?
N3 C25 C26 122.6(9) . . ?
C24 C25 Sm2 74.7(6) . . ?
C24 C25 N3 108.0(11) . . ?
C24 C25 C26 128.5(11) . . ?
C26 C25 Sm2 123.7(8) . . ?
C25 C26 C27 112.1(10) . . ?
C25 C26 C33 110.8(10) . . ?
C25 C26 C35 109.1(10) . . ?
C27 C26 C33 108.6(10) . . ?
C27 C26 C35 108.0(10) . . ?
C33 C26 C35 108.1(10) . . ?
N4 C27 Sm3 70.4(6) . . ?
N4 C27 C26 120.8(11) . . ?
N4 C27 C28 107.0(12) . . ?
C26 C27 Sm3 115.4(8) . . ?
C28 C27 Sm3 79.6(7) . . ?
C28 C27 C26 132.1(12) . . ?
C19 C28 Sm3 77.1(8) 2_556 . ?
C27 C28 Sm3 72.9(7) . . ?
C27 C28 C19 108.9(12) . 2_556 ?
C30 C29 C21 115.9(11) . . ?
C32 C31 C21 114.6(11) . . ?
C34 C33 C26 115.3(10) . . ?
C36 C35 C26 115.5(11) . . ?
O2 C37 C38 106.7(19) . . ?
O2 C37A C38A 106(2) . . ?
C37 C38 C38 99(2) . 2_556 ?
C38A C38A C37A 95(3) 2_556 . ?
O3 C39 C40 100.4(19) . . ?
O3 C39A C40A 98(3) . . ?
C40 C40 C39 99(2) 2_556 . ?
C40A C40A C39A 85(4) 2_556 . ?
C42 C41 C47 112(2) . . ?
C46 C41 C42 125(3) . . ?
C46 C41 C47 123(3) . . ?
C41 C42 C43 113(2) . . ?
C44 C43 C42 125(3) . . ?
C45 C44 C43 117(3) . . ?
C44 C45 C46 120(2) . . ?
C41 C46 C45 119(2) . . ?

_olex2_exptl_crystal_mounting_method 'mounted in a polyimide loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.011
_oxdiff_exptl_absorpt_empirical_full_min 0.613
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5896(19) 12642 28270 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4104(19) 0 28270 nmt 1.0001 0.0002 0.0001 0.0001 -0.9998 -0.0002 -0.8313
0.0000 -1.0003

_twin_special_details            
;
Component 2 rotated by 179.9816° 
 around [0.92 0.00 -0.38] (reciprocal) or [1.00 -0.00 0.00] (direct)
;
