# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_adpm40
# start Validation Reply Form
_vrf_PLAT910_adpm40              
;
PROBLEM: Missing # of FCF Reflections Below Th(Min) .....
RESPONSE: Reduction of beam stop mask did not yield significant
          improvement. Most of those missing strong reflections
          appeared to be very strong and were treated as overflows.
;
# end Validation Reply Form
_refine_special_details          
;
Restraints were place on the anisotropic displacement parameters.
;
_manchester_internal_coll_name   adpm40
_manchester_internal_coll_client CAPG/DPM
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 75.00
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   14/04/08
_manchester_internal_process_user CAPG
_manchester_internal_process_date 14/04/08
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 14/04/08
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 14/04/08
_manchester_internal_validation_user CAPG
_manchester_internal_validation_date 14/07/15
_manchester_internal_archive_date ?

_audit_creation_date             2014-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4773)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'bis(bis(triisopropylsilyl)amido) samarium'
_chemical_formula_moiety         'C36 H84 N2 Si4 Sm'
_chemical_formula_sum            'C36 H84 N2 Si4 Sm'
_chemical_formula_weight         807.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sm N2 Si4 C36 H84'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.509(2)
_cell_length_b                   16.0788(19)
_cell_length_c                   26.515(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8743.5(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1201
_cell_measurement_temperature    150.03(12)
_cell_measurement_theta_max      19.7870
_cell_measurement_theta_min      3.3260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.2949
_exptl_crystal_size_mid          0.2595
_exptl_crystal_size_min          0.1898
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1301
_diffrn_reflns_av_unetI/netI     0.2253
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18707
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.125
_diffrn_ambient_temperature      150.03(12)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.9913
_diffrn_measured_fraction_theta_max 0.8460
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0107357000
_diffrn_orient_matrix_UB_12      0.0014412000
_diffrn_orient_matrix_UB_13      -0.0254102000
_diffrn_orient_matrix_UB_21      -0.0328581000
_diffrn_orient_matrix_UB_22      -0.0013113000
_diffrn_orient_matrix_UB_23      -0.0083212000
_diffrn_orient_matrix_UB_31      -0.0013068000
_diffrn_orient_matrix_UB_32      0.0440729000
_diffrn_orient_matrix_UB_33      0.0005775000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3395
_reflns_number_total             7676
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.986
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.1085

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C6, C4, Si1, C5
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Uiso/Uaniso restraints and constraints
Si1 \\sim C4 \\sim C6 \\sim C5: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01
4.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C10(H10), C13(H13), C16(H16), C19(H19), C22(H22),
 C25(H25), C28(H28), C31(H31), C34(H34)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,
 H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C),
 C36(H36A,H36B,H36C)
;
_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
C1 C 0.4775(4) 0.3190(4) 0.0141(3) 0.026(2) Uani 1 1 d . . . . .
H1 H 0.4384 0.2839 0.0146 0.031 Uiso 1 1 calc R . . . .
C2 C 0.4731(4) 0.3742(5) 0.0615(3) 0.052(3) Uani 1 1 d . . . . .
H2A H 0.4687 0.3397 0.0908 0.077 Uiso 1 1 calc GR . . . .
H2B H 0.4359 0.4101 0.0588 0.077 Uiso 1 1 calc GR . . . .
H2C H 0.5119 0.4072 0.0643 0.077 Uiso 1 1 calc GR . . . .
C3 C 0.4722(4) 0.3715(5) -0.0335(3) 0.044(3) Uani 1 1 d . . . . .
H3A H 0.5070 0.4114 -0.0342 0.066 Uiso 1 1 calc GR . . . .
H3B H 0.4311 0.4000 -0.0337 0.066 Uiso 1 1 calc GR . . . .
H3C H 0.4752 0.3362 -0.0626 0.066 Uiso 1 1 calc GR . . . .
C4 C 0.5424(4) 0.1708(4) -0.0391(3) 0.0277(13) Uani 1 1 d . U . . .
H4 H 0.5570 0.2030 -0.0684 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5877(4) 0.0944(4) -0.0373(3) 0.0322(17) Uani 1 1 d . U . . .
H5A H 0.6308 0.1116 -0.0278 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.5891 0.0686 -0.0700 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.5715 0.0553 -0.0130 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.4731(4) 0.1412(5) -0.0524(3) 0.0426(18) Uani 1 1 d . U . . .
H6A H 0.4565 0.1071 -0.0256 0.064 Uiso 1 1 calc GR . . . .
H6B H 0.4743 0.1095 -0.0831 0.064 Uiso 1 1 calc GR . . . .
H6C H 0.4452 0.1886 -0.0569 0.064 Uiso 1 1 calc GR . . . .
C7 C 0.5358(4) 0.1857(5) 0.0783(3) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.5432 0.2263 0.1053 0.032 Uiso 1 1 calc R . . . .
C8 C 0.4672(4) 0.1513(5) 0.0871(3) 0.051(3) Uani 1 1 d . . . . .
H8A H 0.4361 0.1956 0.0846 0.077 Uiso 1 1 calc GR . . . .
H8B H 0.4648 0.1268 0.1200 0.077 Uiso 1 1 calc GR . . . .
H8C H 0.4577 0.1098 0.0620 0.077 Uiso 1 1 calc GR . . . .
C9 C 0.5845(4) 0.1150(5) 0.0878(3) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.5702 0.0657 0.0706 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.5872 0.1040 0.1234 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.6267 0.1309 0.0755 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.6504(4) 0.4097(4) -0.0656(3) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.6157 0.4414 -0.0490 0.030 Uiso 1 1 calc R . . . .
C11 C 0.6170(4) 0.3676(4) -0.1103(3) 0.039(3) Uani 1 1 d . . . . .
H11A H 0.6483 0.3349 -0.1285 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.5990 0.4091 -0.1322 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.5827 0.3321 -0.0982 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.6976(4) 0.4761(5) -0.0858(3) 0.045(3) Uani 1 1 d . . . . .
H12A H 0.7087 0.5139 -0.0591 0.068 Uiso 1 1 calc GR . . . .
H12B H 0.6771 0.5062 -0.1128 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.7364 0.4497 -0.0981 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.7314(4) 0.2521(4) -0.0472(3) 0.027(2) Uani 1 1 d . . . . .
H13 H 0.7003 0.2154 -0.0643 0.032 Uiso 1 1 calc R . . . .
C14 C 0.7649(4) 0.1973(5) -0.0069(3) 0.046(3) Uani 1 1 d . . . . .
H14A H 0.7928 0.2313 0.0137 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.7905 0.1551 -0.0232 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.7324 0.1716 0.0139 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.7811(4) 0.2776(5) -0.0878(3) 0.041(3) Uani 1 1 d . . . . .
H15A H 0.7589 0.3053 -0.1148 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.8026 0.2289 -0.1005 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.8128 0.3145 -0.0733 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.7361(4) 0.3966(5) 0.0295(3) 0.028(2) Uani 1 1 d . . . . .
H16 H 0.7452 0.3583 0.0574 0.033 Uiso 1 1 calc R . . . .
C17 C 0.6972(4) 0.4693(5) 0.0534(3) 0.042(3) Uani 1 1 d . . . . .
H17A H 0.6922 0.5131 0.0292 0.062 Uiso 1 1 calc GR . . . .
H17B H 0.7203 0.4899 0.0823 0.062 Uiso 1 1 calc GR . . . .
H17C H 0.6550 0.4497 0.0636 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.8029(4) 0.4267(5) 0.0118(3) 0.041(3) Uani 1 1 d . . . . .
H18A H 0.8277 0.3804 -0.0006 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.8256 0.4519 0.0396 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.7974 0.4669 -0.0146 0.062 Uiso 1 1 calc GR . . . .
C19 C 0.7870(4) 0.2330(5) 0.1493(3) 0.024(2) Uani 1 1 d . . . . .
H19 H 0.7755 0.2714 0.1221 0.029 Uiso 1 1 calc R . . . .
C20 C 0.7495(4) 0.1536(4) 0.1388(3) 0.048(3) Uani 1 1 d . . . . .
H20A H 0.7694 0.1082 0.1566 0.072 Uiso 1 1 calc GR . . . .
H20B H 0.7501 0.1423 0.1032 0.072 Uiso 1 1 calc GR . . . .
H20C H 0.7052 0.1600 0.1499 0.072 Uiso 1 1 calc GR . . . .
C21 C 0.8599(4) 0.2130(5) 0.1419(3) 0.051(3) Uani 1 1 d . . . . .
H21A H 0.8844 0.2639 0.1407 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.8657 0.1831 0.1109 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.8750 0.1796 0.1695 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.7803(4) 0.2190(4) 0.2668(3) 0.021(2) Uani 1 1 d . . . . .
H22 H 0.7615 0.2481 0.2959 0.025 Uiso 1 1 calc R . . . .
C23 C 0.7458(4) 0.1342(4) 0.2651(3) 0.036(3) Uani 1 1 d . . . . .
H23A H 0.7004 0.1422 0.2579 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.7505 0.1069 0.2971 0.054 Uiso 1 1 calc GR . . . .
H23C H 0.7651 0.1004 0.2392 0.054 Uiso 1 1 calc GR . . . .
C24 C 0.8531(4) 0.2050(5) 0.2804(3) 0.038(2) Uani 1 1 d . . . . .
H24A H 0.8737 0.1731 0.2543 0.057 Uiso 1 1 calc GR . . . .
H24B H 0.8561 0.1754 0.3118 0.057 Uiso 1 1 calc GR . . . .
H24C H 0.8746 0.2577 0.2836 0.057 Uiso 1 1 calc GR . . . .
C25 C 0.8242(4) 0.3784(4) 0.2155(3) 0.025(2) Uani 1 1 d . . . . .
H25 H 0.8679 0.3538 0.2136 0.030 Uiso 1 1 calc R . . . .
C26 C 0.8213(4) 0.4270(4) 0.2650(3) 0.037(3) Uani 1 1 d . . . . .
H26A H 0.7782 0.4489 0.2696 0.056 Uiso 1 1 calc GR . . . .
H26B H 0.8521 0.4720 0.2638 0.056 Uiso 1 1 calc GR . . . .
H26C H 0.8319 0.3907 0.2925 0.056 Uiso 1 1 calc GR . . . .
C27 C 0.8187(4) 0.4387(5) 0.1708(4) 0.055(3) Uani 1 1 d . . . . .
H27A H 0.8305 0.4104 0.1402 0.083 Uiso 1 1 calc GR . . . .
H27B H 0.8475 0.4850 0.1760 0.083 Uiso 1 1 calc GR . . . .
H27C H 0.7747 0.4585 0.1682 0.083 Uiso 1 1 calc GR . . . .
C28 C 0.6372(4) 0.4258(4) 0.2886(3) 0.024(2) Uani 1 1 d . . . . .
H28 H 0.6686 0.4648 0.2738 0.029 Uiso 1 1 calc R . . . .
C29 C 0.5802(4) 0.4801(4) 0.3078(3) 0.037(3) Uani 1 1 d . . . . .
H29A H 0.5634 0.5129 0.2805 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.5956 0.5161 0.3341 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.5463 0.4449 0.3207 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.6715(4) 0.3885(4) 0.3343(3) 0.033(3) Uani 1 1 d . . . . .
H30A H 0.6428 0.3501 0.3508 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.6833 0.4321 0.3573 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.7101 0.3598 0.3235 0.050 Uiso 1 1 calc GR . . . .
C31 C 0.5793(4) 0.2518(5) 0.2673(3) 0.029(2) Uani 1 1 d . . . . .
H31 H 0.6137 0.2244 0.2868 0.035 Uiso 1 1 calc R . . . .
C32 C 0.5585(4) 0.1875(5) 0.2269(3) 0.039(3) Uani 1 1 d . . . . .
H32A H 0.5225 0.2091 0.2079 0.058 Uiso 1 1 calc GR . . . .
H32B H 0.5457 0.1367 0.2431 0.058 Uiso 1 1 calc GR . . . .
H32C H 0.5945 0.1769 0.2046 0.058 Uiso 1 1 calc GR . . . .
C33 C 0.5243(4) 0.2669(4) 0.3043(3) 0.034(3) Uani 1 1 d . . . . .
H33A H 0.5398 0.3009 0.3315 0.051 Uiso 1 1 calc GR . . . .
H33B H 0.5093 0.2146 0.3174 0.051 Uiso 1 1 calc GR . . . .
H33C H 0.4891 0.2946 0.2875 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.5608(4) 0.3962(4) 0.1904(3) 0.022(2) Uani 1 1 d . . . . .
H34 H 0.5602 0.3583 0.1615 0.026 Uiso 1 1 calc R . . . .
C35 C 0.4895(4) 0.4089(5) 0.2044(3) 0.041(3) Uani 1 1 d . . . . .
H35A H 0.4689 0.3558 0.2088 0.061 Uiso 1 1 calc GR . . . .
H35B H 0.4679 0.4389 0.1779 0.061 Uiso 1 1 calc GR . . . .
H35C H 0.4867 0.4400 0.2352 0.061 Uiso 1 1 calc GR . . . .
C36 C 0.5879(4) 0.4790(5) 0.1696(3) 0.038(3) Uani 1 1 d . . . . .
H36A H 0.5882 0.5199 0.1960 0.057 Uiso 1 1 calc GR . . . .
H36B H 0.5609 0.4978 0.1424 0.057 Uiso 1 1 calc GR . . . .
H36C H 0.6316 0.4706 0.1576 0.057 Uiso 1 1 calc GR . . . .
N1 N 0.6225(3) 0.2928(3) 0.0221(2) 0.0154(16) Uani 1 1 d . . . . .
N2 N 0.6857(3) 0.3187(3) 0.2021(2) 0.0163(16) Uani 1 1 d . . . . .
Si1 Si 0.54940(12) 0.24459(13) 0.01648(9) 0.0207(6) Uani 1 1 d . U . . .
Si2 Si 0.68050(12) 0.33503(13) -0.01591(9) 0.0194(6) Uani 1 1 d . . . . .
Si3 Si 0.76403(11) 0.28888(13) 0.21075(9) 0.0178(6) Uani 1 1 d . . . . .
Si4 Si 0.61972(12) 0.34670(14) 0.23748(9) 0.0212(6) Uani 1 1 d . . . . .
Sm1 Sm 0.65457(2) 0.29976(3) 0.11233(2) 0.04309(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9800 . ?
C1 C2 1.541(10) . ?
C1 C3 1.522(10) . ?
C1 Si1 1.901(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.541(9) . ?
C4 C6 1.540(10) . ?
C4 Si1 1.898(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.529(10) . ?
C7 C9 1.535(9) . ?
C7 Si1 1.914(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10 0.9800 . ?
C10 C11 1.528(10) . ?
C10 C12 1.537(9) . ?
C10 Si2 1.887(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C14 1.546(10) . ?
C13 C15 1.538(9) . ?
C13 Si2 1.886(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9800 . ?
C16 C17 1.551(10) . ?
C16 C18 1.526(10) . ?
C16 Si2 1.932(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9800 . ?
C19 C20 1.517(9) . ?
C19 C21 1.541(9) . ?
C19 Si3 1.919(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C23 1.537(9) . ?
C22 C24 1.553(9) . ?
C22 Si3 1.892(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C26 1.528(10) . ?
C25 C27 1.535(10) . ?
C25 Si3 1.901(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9800 . ?
C28 C29 1.545(9) . ?
C28 C30 1.524(10) . ?
C28 Si4 1.893(8) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9800 . ?
C31 C32 1.547(10) . ?
C31 C33 1.514(10) . ?
C31 Si4 1.909(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.522(9) . ?
C34 C36 1.545(9) . ?
C34 Si4 1.910(8) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N1 Si1 1.694(6) . ?
N1 Si2 1.701(6) . ?
N1 Sm1 2.483(6) . ?
N2 Si3 1.693(6) . ?
N2 Si4 1.706(6) . ?
N2 Sm1 2.483(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 105.8 . . ?
C2 C1 Si1 112.4(6) . . ?
C3 C1 H1 105.8 . . ?
C3 C1 C2 110.6(7) . . ?
C3 C1 Si1 115.6(6) . . ?
Si1 C1 H1 105.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4 105.2 . . ?
C5 C4 Si1 115.4(5) . . ?
C6 C4 H4 105.2 . . ?
C6 C4 C5 108.6(6) . . ?
C6 C4 Si1 116.1(6) . . ?
Si1 C4 H4 105.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7 105.8 . . ?
C8 C7 C9 107.8(6) . . ?
C8 C7 Si1 116.3(6) . . ?
C9 C7 H7 105.8 . . ?
C9 C7 Si1 114.4(6) . . ?
Si1 C7 H7 105.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10 104.7 . . ?
C11 C10 C12 108.7(7) . . ?
C11 C10 Si2 114.0(5) . . ?
C12 C10 H10 104.7 . . ?
C12 C10 Si2 118.6(6) . . ?
Si2 C10 H10 104.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13 105.5 . . ?
C14 C13 Si2 110.2(6) . . ?
C15 C13 H13 105.5 . . ?
C15 C13 C14 110.0(7) . . ?
C15 C13 Si2 119.1(5) . . ?
Si2 C13 H13 105.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 H16 105.1 . . ?
C17 C16 Si2 109.7(6) . . ?
C18 C16 H16 105.1 . . ?
C18 C16 C17 110.4(7) . . ?
C18 C16 Si2 120.1(6) . . ?
Si2 C16 H16 105.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19 105.8 . . ?
C20 C19 C21 107.1(6) . . ?
C20 C19 Si3 115.2(6) . . ?
C21 C19 H19 105.8 . . ?
C21 C19 Si3 116.4(6) . . ?
Si3 C19 H19 105.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22 105.4 . . ?
C23 C22 C24 108.6(6) . . ?
C23 C22 Si3 115.0(5) . . ?
C24 C22 H22 105.4 . . ?
C24 C22 Si3 116.0(5) . . ?
Si3 C22 H22 105.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25 106.5 . . ?
C26 C25 C27 109.7(7) . . ?
C26 C25 Si3 114.7(6) . . ?
C27 C25 H25 106.5 . . ?
C27 C25 Si3 112.4(6) . . ?
Si3 C25 H25 106.5 . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28 105.5 . . ?
C29 C28 Si4 118.2(6) . . ?
C30 C28 H28 105.5 . . ?
C30 C28 C29 108.0(7) . . ?
C30 C28 Si4 113.0(5) . . ?
Si4 C28 H28 105.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31 105.3 . . ?
C32 C31 Si4 111.5(6) . . ?
C33 C31 H31 105.3 . . ?
C33 C31 C32 110.6(7) . . ?
C33 C31 Si4 117.6(5) . . ?
Si4 C31 H31 105.3 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34 105.1 . . ?
C35 C34 C36 108.5(6) . . ?
C35 C34 Si4 120.4(6) . . ?
C36 C34 H34 105.1 . . ?
C36 C34 Si4 111.3(5) . . ?
Si4 C34 H34 105.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si1 N1 Si2 138.5(4) . . ?
Si1 N1 Sm1 109.9(3) . . ?
Si2 N1 Sm1 111.6(3) . . ?
Si3 N2 Si4 138.8(4) . . ?
Si3 N2 Sm1 109.8(3) . . ?
Si4 N2 Sm1 110.8(3) . . ?
C1 Si1 C7 103.1(4) . . ?
C4 Si1 C1 108.0(4) . . ?
C4 Si1 C7 110.2(4) . . ?
N1 Si1 C1 113.7(3) . . ?
N1 Si1 C4 114.9(3) . . ?
N1 Si1 C7 106.2(3) . . ?
C10 Si2 C16 107.6(3) . . ?
C13 Si2 C10 108.9(4) . . ?
C13 Si2 C16 108.0(4) . . ?
N1 Si2 C10 116.0(4) . . ?
N1 Si2 C13 111.4(3) . . ?
N1 Si2 C16 104.4(4) . . ?
C22 Si3 C19 110.2(3) . . ?
C22 Si3 C25 106.5(4) . . ?
C25 Si3 C19 104.5(4) . . ?
N2 Si3 C19 104.6(3) . . ?
N2 Si3 C22 116.2(3) . . ?
N2 Si3 C25 114.2(3) . . ?
C28 Si4 C31 108.9(4) . . ?
C28 Si4 C34 107.9(4) . . ?
C31 Si4 C34 109.2(4) . . ?
N2 Si4 C28 114.9(3) . . ?
N2 Si4 C31 111.2(3) . . ?
N2 Si4 C34 104.6(3) . . ?
N2 Sm1 N1 175.52(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C4 Si1 C1 -167.4(6) . . . . ?
C5 C4 Si1 C7 -55.4(7) . . . . ?
C5 C4 Si1 N1 64.5(6) . . . . ?
C6 C4 Si1 C1 -38.7(7) . . . . ?
C6 C4 Si1 C7 73.3(7) . . . . ?
C6 C4 Si1 N1 -166.8(5) . . . . ?
C11 C10 Si2 C13 51.5(7) . . . . ?
C11 C10 Si2 C16 168.4(6) . . . . ?
C11 C10 Si2 N1 -75.2(7) . . . . ?
C12 C10 Si2 C13 -78.5(7) . . . . ?
C12 C10 Si2 C16 38.4(7) . . . . ?
C12 C10 Si2 N1 154.8(6) . . . . ?
C14 C13 Si2 C10 171.9(6) . . . . ?
C14 C13 Si2 C16 55.3(6) . . . . ?
C14 C13 Si2 N1 -58.8(7) . . . . ?
C15 C13 Si2 C10 43.5(8) . . . . ?
C15 C13 Si2 C16 -73.1(8) . . . . ?
C15 C13 Si2 N1 172.8(6) . . . . ?
C23 C22 Si3 C19 -56.2(7) . . . . ?
C23 C22 Si3 C25 -169.0(6) . . . . ?
C23 C22 Si3 N2 62.5(7) . . . . ?
C24 C22 Si3 C19 72.1(6) . . . . ?
C24 C22 Si3 C25 -40.7(6) . . . . ?
C24 C22 Si3 N2 -169.2(5) . . . . ?
C29 C28 Si4 C31 -78.5(7) . . . . ?
C29 C28 Si4 C34 39.9(7) . . . . ?
C29 C28 Si4 N2 156.2(6) . . . . ?
C30 C28 Si4 C31 49.1(7) . . . . ?
C30 C28 Si4 C34 167.5(6) . . . . ?
C30 C28 Si4 N2 -76.3(6) . . . . ?
Si1 N1 Si2 C10 49.2(7) . . . . ?
Si1 N1 Si2 C13 -76.3(6) . . . . ?
Si1 N1 Si2 C16 167.4(5) . . . . ?
Si2 N1 Si1 C1 -87.3(6) . . . . ?
Si2 N1 Si1 C4 37.9(7) . . . . ?
Si2 N1 Si1 C7 160.0(5) . . . . ?
Si3 N2 Si4 C28 47.6(6) . . . . ?
Si3 N2 Si4 C31 -76.6(6) . . . . ?
Si3 N2 Si4 C34 165.7(5) . . . . ?
Si4 N2 Si3 C19 159.3(5) . . . . ?
Si4 N2 Si3 C22 37.6(6) . . . . ?
Si4 N2 Si3 C25 -87.1(6) . . . . ?
Sm1 N1 Si1 C1 94.9(4) . . . . ?
Sm1 N1 Si1 C4 -140.0(3) . . . . ?
Sm1 N1 Si1 C7 -17.8(4) . . . . ?
Sm1 N1 Si2 C10 -133.0(3) . . . . ?
Sm1 N1 Si2 C13 101.6(4) . . . . ?
Sm1 N1 Si2 C16 -14.7(4) . . . . ?
Sm1 N2 Si3 C19 -11.3(4) . . . . ?
Sm1 N2 Si3 C22 -133.0(3) . . . . ?
Sm1 N2 Si3 C25 102.3(4) . . . . ?
Sm1 N2 Si4 C28 -141.9(3) . . . . ?
Sm1 N2 Si4 C31 93.9(4) . . . . ?
Sm1 N2 Si4 C34 -23.8(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_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
-4 22 2 0.0478 -3.9910 21.9982 2.0065 -0.0621 0.0856 0.9759
-12 12 -28 0.0596 -12.0213 12.0092 -27.9719 0.5990 0.6120 0.5288
-13 2 34 0.1159 -12.9673 1.9929 33.9957 -1.0002 0.1406 0.1244
-14 -19 7 0.2055 -13.9987 -18.9973 7.0071 -0.3557 0.4266 -0.8149
-28 -3 -5 0.1779 -28.0040 -2.9927 -4.9703 -0.1787 0.9654 -0.0982
26 -4 -14 0.0521 25.9844 -4.0009 -14.0190 0.6294 -0.7319 -0.2184
-18 -18 -4 0.2013 -18.0083 -17.9936 -3.9831 -0.1181 0.6485 -0.7718
-18 18 -2 0.1016 -17.9951 18.0025 -1.9784 -0.1170 0.5841 0.8158
-12 -10 -30 0.1225 -12.0301 -9.9882 -29.9744 0.6181 0.6578 -0.4418
28 0 -7 0.0443 27.9920 -0.0037 -7.0240 0.4790 -0.8613 -0.0408
28 -4 -7 0.0608 27.9907 -4.0033 -7.0246 0.4732 -0.8560 -0.2171
19 -12 -21 0.1086 18.9758 -11.9968 -21.0099 0.7203 -0.4330 -0.5657
22 -1 -24 0.0329 21.9763 -0.9976 -24.0095 0.8446 -0.5210 -0.0866
8 -6 35 0.1201 8.0299 -6.0109 34.9732 -0.8111 -0.5470 -0.2552
7 8 34 0.1251 7.0334 7.9883 33.9769 -0.7763 -0.5243 0.3625
-10 -14 27 0.1660 -9.9790 -14.0042 26.9938 -0.8132 0.1216 -0.5886

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1017031'
