# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_xdpm66
_database_code_depnum_ccdc_archive 'CCDC 1880942'
loop_
_audit_author_name
_audit_author_address
'Hannah Nicholas'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-11-23 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 B F20, C36 H84 N2 Si4 Sm'
_chemical_formula_sum            'C60 H84 B F20 N2 Si4 Sm'
_chemical_formula_weight         1486.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         Sm(N(SiC9H21)2)2B(C6F5)4
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.9284(3)
_cell_length_b                   17.0513(2)
_cell_length_c                   21.1049(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.818(2)
_cell_angle_gamma                90
_cell_volume                     6509.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41785
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.4170
_cell_measurement_theta_min      2.5410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71543
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.561
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.71 257.71   1.00   10.00    --  100.00  73.87 -25.79  187
  2  ω     77.92 261.92   1.00   10.00    --  105.00  73.87 129.21  184
  3  φ     54.43 325.77   1.00   10.00  14.82 -70.00  73.87    --   271
  4  φ    -23.96 326.48   1.00   10.00 158.57 105.00  73.87    --   350
  5  φ    -19.93 277.26   1.00   10.00  74.83  55.00  73.87    --   297
  6  ω     32.88 103.88   1.00   10.00    --  -35.00  73.87  89.21   71
  7  φ    -25.10 265.26   1.00   10.00 167.64  80.00  73.87    --   290
  8  ω    -71.60  62.40   1.00   10.00    --  -75.00  73.87-165.79  134
  9  φ    -25.79 181.34   1.00   10.00 136.84  95.00  73.87    --   207
 10  ω     58.71 197.71   1.00   10.00    --   40.00  73.87 169.21  139
 11  φ     85.32 325.47   1.00   10.00  85.84 110.00  73.87    --   240
 12  ω    123.21 268.21   1.00   10.00    --  111.00  73.87  74.21  145
 13  ω    122.34 256.34   1.00   10.00    --  110.00  73.87 -40.79  134
 14  ω     92.08 209.08   1.00   10.00    --   80.00  73.87  29.21  117
 15  ω    -27.47 116.53   1.00   10.00    --   -2.00  73.87 149.21  144
 16  φ    136.94 333.06   1.00   10.00 144.21 110.00  73.87    --   196
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0077671000
_diffrn_orient_matrix_UB_12      0.0595386000
_diffrn_orient_matrix_UB_13      -0.0514425000
_diffrn_orient_matrix_UB_21      -0.0668276000
_diffrn_orient_matrix_UB_22      0.0458092000
_diffrn_orient_matrix_UB_23      -0.0007480000
_diffrn_orient_matrix_UB_31      0.0522606000
_diffrn_orient_matrix_UB_32      0.0501507000
_diffrn_orient_matrix_UB_33      0.0618695000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10921
_reflns_number_total             11897
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.641
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0589P)²+2.8187P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0944
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a 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)
2.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
Sm1 Sm 0.57842(2) 0.16770(2) 0.83163(2) 0.01724(6) Uani 1 1 d . . . . .
Si1 Si 0.41771(4) 0.15526(4) 0.83568(4) 0.01393(16) Uani 1 1 d . . . . .
Si2 Si 0.53609(4) 0.27973(4) 0.93881(4) 0.01457(16) Uani 1 1 d . . . . .
Si3 Si 0.60563(4) 0.08272(4) 0.70173(4) 0.01415(15) Uani 1 1 d . . . . .
Si4 Si 0.56476(4) 0.26429(4) 0.68877(4) 0.01336(15) Uani 1 1 d . . . . .
N1 N 0.49608(13) 0.21402(13) 0.87007(12) 0.0151(5) Uani 1 1 d . . . . .
N2 N 0.57857(14) 0.17107(12) 0.72615(12) 0.0136(5) Uani 1 1 d . . . . .
C1 C 0.45863(17) 0.05914(16) 0.81865(16) 0.0185(6) Uani 1 1 d . . . . .
H1 H 0.4795 0.0721 0.7844 0.022 Uiso 1 1 calc R . . . .
C2 C 0.52243(18) 0.02469(17) 0.88301(16) 0.0213(6) Uani 1 1 d . . . . .
H2A H 0.5605 0.0648 0.9043 0.032 Uiso 1 1 calc GR . . . .
H2B H 0.5438 -0.0202 0.8689 0.032 Uiso 1 1 calc GR . . . .
H2C H 0.5037 0.0074 0.9169 0.032 Uiso 1 1 calc GR . . . .
C3 C 0.40024(19) -0.00568(17) 0.78461(19) 0.0268(7) Uani 1 1 d . . . . .
H3A H 0.3745 -0.0166 0.8143 0.040 Uiso 1 1 calc GR . . . .
H3B H 0.4248 -0.0535 0.7793 0.040 Uiso 1 1 calc GR . . . .
H3C H 0.3645 0.0120 0.7386 0.040 Uiso 1 1 calc GR . . . .
C4 C 0.35019(16) 0.19125(17) 0.74643(15) 0.0175(6) Uani 1 1 d . . . . .
H4 H 0.3733 0.1782 0.7138 0.021 Uiso 1 1 calc R . . . .
C5 C 0.27356(18) 0.1518(2) 0.71544(18) 0.0273(7) Uani 1 1 d . . . . .
H5A H 0.2796 0.0947 0.7154 0.041 Uiso 1 1 calc GR . . . .
H5B H 0.2455 0.1702 0.6675 0.041 Uiso 1 1 calc GR . . . .
H5C H 0.2469 0.1653 0.7438 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.33829(18) 0.28044(17) 0.74108(16) 0.0221(6) Uani 1 1 d . . . . .
H6A H 0.3086 0.2957 0.7661 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.3124 0.2955 0.6919 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.3863 0.3070 0.7619 0.033 Uiso 1 1 calc GR . . . .
C7 C 0.36142(17) 0.12980(17) 0.88590(15) 0.0190(6) Uani 1 1 d . . . . .
H7 H 0.3207 0.0961 0.8530 0.023 Uiso 1 1 calc R . . . .
C8 C 0.39592(18) 0.08037(18) 0.95278(16) 0.0228(6) Uani 1 1 d . . . . .
H8A H 0.4133 0.0304 0.9422 0.034 Uiso 1 1 calc GR . . . .
H8B H 0.3588 0.0704 0.9709 0.034 Uiso 1 1 calc GR . . . .
H8C H 0.4377 0.1088 0.9879 0.034 Uiso 1 1 calc GR . . . .
C9 C 0.32116(18) 0.20137(17) 0.89778(17) 0.0220(6) Uani 1 1 d . . . . .
H9A H 0.3571 0.2360 0.9327 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.2846 0.1838 0.9145 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.2961 0.2300 0.8538 0.033 Uiso 1 1 calc GR . . . .
C10 C 0.63709(17) 0.28284(17) 0.94956(15) 0.0191(6) Uani 1 1 d . . . . .
H10 H 0.6338 0.2892 0.9012 0.023 Uiso 1 1 calc R . . . .
C11 C 0.68367(17) 0.20766(19) 0.97849(16) 0.0235(7) Uani 1 1 d . . . . .
H11A H 0.7057 0.2089 1.0296 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.7229 0.2051 0.9621 0.035 Uiso 1 1 calc GR . . . .
H11C H 0.6518 0.1614 0.9620 0.035 Uiso 1 1 calc GR . . . .
C12 C 0.68341(19) 0.3535(2) 0.99131(18) 0.0275(7) Uani 1 1 d . . . . .
H12A H 0.6603 0.4024 0.9679 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.7335 0.3499 0.9938 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.6857 0.3529 1.0386 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.50064(17) 0.38406(16) 0.92125(15) 0.0190(6) Uani 1 1 d . . . . .
H13 H 0.5332 0.4153 0.9630 0.023 Uiso 1 1 calc R . . . .
C14 C 0.50679(19) 0.42269(17) 0.85802(17) 0.0247(7) Uani 1 1 d . . . . .
H14A H 0.5588 0.4242 0.8656 0.037 Uiso 1 1 calc GR . . . .
H14B H 0.4873 0.4762 0.8523 0.037 Uiso 1 1 calc GR . . . .
H14C H 0.4783 0.3922 0.8159 0.037 Uiso 1 1 calc GR . . . .
C15 C 0.42177(18) 0.39368(17) 0.91552(18) 0.0250(7) Uani 1 1 d . . . . .
H15A H 0.3872 0.3650 0.8746 0.038 Uiso 1 1 calc GR . . . .
H15B H 0.4086 0.4494 0.9106 0.038 Uiso 1 1 calc GR . . . .
H15C H 0.4191 0.3728 0.9577 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.53121(17) 0.24774(17) 1.02314(15) 0.0187(6) Uani 1 1 d . . . . .
H16 H 0.4779 0.2366 1.0106 0.022 Uiso 1 1 calc R . . . .
C17 C 0.5731(2) 0.17245(17) 1.05729(17) 0.0249(7) Uani 1 1 d . . . . .
H17A H 0.5644 0.1324 1.0213 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.5556 0.1532 1.0914 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.6262 0.1837 1.0809 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.55352(19) 0.31279(19) 1.07897(16) 0.0239(7) Uani 1 1 d . . . . .
H18A H 0.6051 0.3277 1.0920 0.036 Uiso 1 1 calc GR . . . .
H18B H 0.5480 0.2934 1.1203 0.036 Uiso 1 1 calc GR . . . .
H18C H 0.5216 0.3586 1.0601 0.036 Uiso 1 1 calc GR . . . .
C19 C 0.63195(16) 0.02013(15) 0.78396(15) 0.0157(6) Uani 1 1 d . . . . .
H19 H 0.5868 0.0184 0.7933 0.019 Uiso 1 1 calc R . . . .
C20 C 0.69425(17) 0.05383(17) 0.85138(15) 0.0204(6) Uani 1 1 d . . . . .
H20A H 0.7413 0.0288 0.8592 0.031 Uiso 1 1 calc GR . . . .
H20B H 0.6826 0.0434 0.8913 0.031 Uiso 1 1 calc GR . . . .
H20C H 0.6982 0.1105 0.8462 0.031 Uiso 1 1 calc GR . . . .
C21 C 0.65045(18) -0.06584(16) 0.77626(17) 0.0235(7) Uani 1 1 d . . . . .
H21A H 0.6095 -0.0895 0.7364 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.6580 -0.0947 0.8189 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.6956 -0.0681 0.7686 0.035 Uiso 1 1 calc GR . . . .
C22 C 0.52805(17) 0.03027(16) 0.62798(15) 0.0189(6) Uani 1 1 d . . . . .
H22 H 0.5490 -0.0205 0.6209 0.023 Uiso 1 1 calc R . . . .
C23 C 0.46202(18) 0.00948(18) 0.64389(17) 0.0244(7) Uani 1 1 d . . . . .
H23A H 0.4779 -0.0272 0.6833 0.037 Uiso 1 1 calc GR . . . .
H23B H 0.4233 -0.0150 0.6027 0.037 Uiso 1 1 calc GR . . . .
H23C H 0.4426 0.0573 0.6559 0.037 Uiso 1 1 calc GR . . . .
C24 C 0.50320(18) 0.07596(17) 0.55874(16) 0.0221(6) Uani 1 1 d . . . . .
H24A H 0.4859 0.1282 0.5644 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.4629 0.0476 0.5218 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.5450 0.0812 0.5460 0.033 Uiso 1 1 calc GR . . . .
C25 C 0.68577(16) 0.08941(16) 0.67579(15) 0.0167(6) Uani 1 1 d . . . . .
H25 H 0.6733 0.1327 0.6407 0.020 Uiso 1 1 calc R . . . .
C26 C 0.69568(18) 0.01482(17) 0.63914(16) 0.0217(6) Uani 1 1 d . . . . .
H26A H 0.7082 -0.0295 0.6716 0.033 Uiso 1 1 calc GR . . . .
H26B H 0.7355 0.0231 0.6242 0.033 Uiso 1 1 calc GR . . . .
H26C H 0.6495 0.0035 0.5983 0.033 Uiso 1 1 calc GR . . . .
C27 C 0.76019(17) 0.11144(19) 0.73540(17) 0.0243(7) Uani 1 1 d . . . . .
H27A H 0.7532 0.1560 0.7614 0.036 Uiso 1 1 calc GR . . . .
H27B H 0.7954 0.1259 0.7160 0.036 Uiso 1 1 calc GR . . . .
H27C H 0.7795 0.0666 0.7669 0.036 Uiso 1 1 calc GR . . . .
C28 C 0.46370(16) 0.28767(16) 0.66407(15) 0.0177(6) Uani 1 1 d . . . . .
H28 H 0.4559 0.2722 0.7062 0.021 Uiso 1 1 calc R . . . .
C29 C 0.40854(17) 0.23651(17) 0.60522(16) 0.0228(6) Uani 1 1 d . . . . .
H29A H 0.4118 0.2489 0.5612 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.3583 0.2470 0.6004 0.034 Uiso 1 1 calc GR . . . .
H29C H 0.4204 0.1810 0.6165 0.034 Uiso 1 1 calc GR . . . .
C30 C 0.43766(18) 0.37350(17) 0.65101(17) 0.0231(7) Uani 1 1 d . . . . .
H30A H 0.4656 0.4047 0.6929 0.035 Uiso 1 1 calc GR . . . .
H30B H 0.3848 0.3761 0.6402 0.035 Uiso 1 1 calc GR . . . .
H30C H 0.4460 0.3944 0.6116 0.035 Uiso 1 1 calc GR . . . .
C31 C 0.61828(17) 0.33152(15) 0.76575(15) 0.0163(6) Uani 1 1 d . . . . .
H31 H 0.5899 0.3319 0.7951 0.020 Uiso 1 1 calc R . . . .
C32 C 0.69658(17) 0.30366(17) 0.81400(15) 0.0194(6) Uani 1 1 d . . . . .
H32A H 0.6944 0.2496 0.8288 0.029 Uiso 1 1 calc GR . . . .
H32B H 0.7171 0.3377 0.8552 0.029 Uiso 1 1 calc GR . . . .
H32C H 0.7282 0.3059 0.7889 0.029 Uiso 1 1 calc GR . . . .
C33 C 0.62364(18) 0.41772(17) 0.74698(17) 0.0242(7) Uani 1 1 d . . . . .
H33A H 0.6588 0.4222 0.7258 0.036 Uiso 1 1 calc GR . . . .
H33B H 0.6407 0.4498 0.7894 0.036 Uiso 1 1 calc GR . . . .
H33C H 0.5749 0.4360 0.7138 0.036 Uiso 1 1 calc GR . . . .
C34 C 0.59360(16) 0.27739(16) 0.61479(15) 0.0162(6) Uani 1 1 d . . . . .
H34 H 0.5814 0.2273 0.5876 0.019 Uiso 1 1 calc R . . . .
C35 C 0.54899(19) 0.34259(17) 0.56416(16) 0.0225(7) Uani 1 1 d . . . . .
H35A H 0.4962 0.3302 0.5455 0.034 Uiso 1 1 calc GR . . . .
H35B H 0.5641 0.3463 0.5257 0.034 Uiso 1 1 calc GR . . . .
H35C H 0.5583 0.3927 0.5891 0.034 Uiso 1 1 calc GR . . . .
C36 C 0.67673(17) 0.29283(17) 0.63660(16) 0.0207(6) Uani 1 1 d . . . . .
H36A H 0.6892 0.3458 0.6560 0.031 Uiso 1 1 calc GR . . . .
H36B H 0.6878 0.2880 0.5957 0.031 Uiso 1 1 calc GR . . . .
H36C H 0.7060 0.2544 0.6720 0.031 Uiso 1 1 calc GR . . . .
F1 F 0.63599(9) 0.23478(9) 0.25825(9) 0.0207(4) Uani 1 1 d . . . . .
F2 F 0.73129(10) 0.11632(10) 0.30566(10) 0.0244(4) Uani 1 1 d . . . . .
F3 F 0.76131(10) 0.05054(10) 0.43241(11) 0.0310(4) Uani 1 1 d . . . . .
F4 F 0.69234(11) 0.10764(11) 0.51063(10) 0.0293(4) Uani 1 1 d . . . . .
F5 F 0.59630(10) 0.22246(10) 0.46460(9) 0.0223(4) Uani 1 1 d . . . . .
F6 F 0.46822(10) 0.18319(9) 0.34969(10) 0.0230(4) Uani 1 1 d . . . . .
F7 F 0.36781(10) 0.19084(11) 0.40131(10) 0.0284(4) Uani 1 1 d . . . . .
F8 F 0.32907(11) 0.33231(10) 0.43712(11) 0.0296(4) Uani 1 1 d . . . . .
F9 F 0.39806(11) 0.46461(10) 0.42345(10) 0.0283(4) Uani 1 1 d . . . . .
F10 F 0.50414(10) 0.45828(9) 0.37932(9) 0.0204(4) Uani 1 1 d . . . . .
F11 F 0.59325(10) 0.39824(9) 0.22009(8) 0.0199(4) Uani 1 1 d . . . . .
F12 F 0.69116(10) 0.51264(10) 0.25094(10) 0.0263(4) Uani 1 1 d . . . . .
F13 F 0.76597(10) 0.56338(10) 0.38539(10) 0.0291(4) Uani 1 1 d . . . . .
F14 F 0.73837(11) 0.49505(11) 0.48834(9) 0.0300(4) Uani 1 1 d . . . . .
F15 F 0.64037(10) 0.37893(10) 0.45946(9) 0.0234(4) Uani 1 1 d . . . . .
F16 F 0.50173(10) 0.16054(8) 0.23146(9) 0.0201(4) Uani 1 1 d . . . . .
F17 F 0.39909(11) 0.15674(9) 0.10171(9) 0.0254(4) Uani 1 1 d . . . . .
F18 F 0.32623(11) 0.28904(11) 0.03761(9) 0.0295(4) Uani 1 1 d . . . . .
F19 F 0.36117(10) 0.42870(10) 0.10766(9) 0.0255(4) Uani 1 1 d . . . . .
F20 F 0.46448(9) 0.43457(9) 0.23792(9) 0.0203(4) Uani 1 1 d . . . . .
C37 C 0.60817(16) 0.23388(15) 0.35691(15) 0.0158(6) Uani 1 1 d . . . . .
C38 C 0.64656(16) 0.20376(16) 0.32098(15) 0.0166(6) Uani 1 1 d . . . . .
C39 C 0.69711(17) 0.14318(17) 0.34434(16) 0.0193(6) Uani 1 1 d . . . . .
C40 C 0.71279(16) 0.11011(16) 0.40886(17) 0.0207(6) Uani 1 1 d . . . . .
C41 C 0.67788(17) 0.13905(17) 0.44767(16) 0.0208(6) Uani 1 1 d . . . . .
C42 C 0.62754(17) 0.19924(16) 0.42196(15) 0.0182(6) Uani 1 1 d . . . . .
C43 C 0.49321(17) 0.31973(16) 0.36211(15) 0.0158(6) Uani 1 1 d . . . . .
C44 C 0.45418(17) 0.25493(16) 0.36873(15) 0.0182(6) Uani 1 1 d . . . . .
C45 C 0.40040(17) 0.25741(17) 0.39364(15) 0.0195(6) Uani 1 1 d . . . . .
C46 C 0.38114(18) 0.32843(17) 0.41177(17) 0.0214(7) Uani 1 1 d . . . . .
C47 C 0.41641(17) 0.39499(17) 0.40538(16) 0.0200(6) Uani 1 1 d . . . . .
C48 C 0.47145(16) 0.38969(16) 0.38196(15) 0.0164(6) Uani 1 1 d . . . . .
C49 C 0.60870(16) 0.38381(15) 0.33784(15) 0.0160(6) Uani 1 1 d . . . . .
C50 C 0.62651(17) 0.41984(16) 0.28802(15) 0.0170(6) Uani 1 1 d . . . . .
C51 C 0.67812(17) 0.47963(16) 0.30260(16) 0.0196(6) Uani 1 1 d . . . . .
C52 C 0.71592(17) 0.50507(16) 0.37020(17) 0.0212(6) Uani 1 1 d . . . . .
C53 C 0.70159(17) 0.47019(17) 0.42176(16) 0.0209(6) Uani 1 1 d . . . . .
C54 C 0.65017(17) 0.41122(16) 0.40531(15) 0.0184(6) Uani 1 1 d . . . . .
C55 C 0.49160(16) 0.29909(16) 0.24207(14) 0.0147(6) Uani 1 1 d . . . . .
C56 C 0.47014(17) 0.22983(16) 0.20394(16) 0.0179(6) Uani 1 1 d . . . . .
C57 C 0.41569(17) 0.22609(17) 0.13619(15) 0.0196(6) Uani 1 1 d . . . . .
C58 C 0.37882(17) 0.29255(18) 0.10308(15) 0.0201(6) Uani 1 1 d . . . . .
C59 C 0.39675(17) 0.36270(17) 0.13885(16) 0.0186(6) Uani 1 1 d . . . . .
C60 C 0.45090(16) 0.36384(16) 0.20600(15) 0.0158(6) Uani 1 1 d . . . . .
B1 B 0.55129(19) 0.30896(18) 0.32513(17) 0.0155(6) 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
Si1 N1 1.737(2) . ?
Si1 C1 1.930(3) . ?
Si1 C4 1.899(3) . ?
Si1 C7 1.889(3) . ?
Si2 N1 1.739(2) . ?
Si2 C10 1.929(3) . ?
Si2 C13 1.893(3) . ?
Si2 C16 1.903(3) . ?
Si3 N2 1.749(2) . ?
Si3 C19 1.913(3) . ?
Si3 C22 1.895(3) . ?
Si3 C25 1.897(3) . ?
Si4 N2 1.744(2) . ?
Si4 C28 1.899(3) . ?
Si4 C31 1.907(3) . ?
Si4 C34 1.890(3) . ?
C1 C2 1.535(4) . ?
C1 C3 1.546(4) . ?
C4 C5 1.541(4) . ?
C4 C6 1.536(4) . ?
C7 C8 1.536(4) . ?
C7 C9 1.538(4) . ?
C10 C11 1.550(4) . ?
C10 C12 1.548(4) . ?
C13 C14 1.539(4) . ?
C13 C15 1.534(4) . ?
C16 C17 1.536(4) . ?
C16 C18 1.542(4) . ?
C19 C20 1.554(4) . ?
C19 C21 1.537(4) . ?
C22 C23 1.530(4) . ?
C22 C24 1.543(4) . ?
C25 C26 1.544(4) . ?
C25 C27 1.535(4) . ?
C28 C29 1.538(4) . ?
C28 C30 1.539(4) . ?
C31 C32 1.537(4) . ?
C31 C33 1.538(4) . ?
C34 C35 1.540(4) . ?
C34 C36 1.545(4) . ?
F1 C38 1.357(3) . ?
F2 C39 1.344(3) . ?
F3 C40 1.346(3) . ?
F4 C41 1.347(3) . ?
F5 C42 1.351(3) . ?
F6 C44 1.353(3) . ?
F7 C45 1.351(3) . ?
F8 C46 1.354(4) . ?
F9 C47 1.344(3) . ?
F10 C48 1.351(3) . ?
F11 C50 1.354(3) . ?
F12 C51 1.346(3) . ?
F13 C52 1.348(3) . ?
F14 C53 1.352(3) . ?
F15 C54 1.355(3) . ?
F16 C56 1.350(3) . ?
F17 C57 1.355(3) . ?
F18 C58 1.340(3) . ?
F19 C59 1.346(3) . ?
F20 C60 1.352(3) . ?
C37 C38 1.382(4) . ?
C37 C42 1.392(4) . ?
C37 B1 1.654(4) . ?
C38 C39 1.381(4) . ?
C39 C40 1.383(4) . ?
C40 C41 1.370(4) . ?
C41 C42 1.377(4) . ?
C43 C44 1.392(4) . ?
C43 C48 1.392(4) . ?
C43 B1 1.656(4) . ?
C44 C45 1.378(4) . ?
C45 C46 1.372(4) . ?
C46 C47 1.371(4) . ?
C47 C48 1.382(4) . ?
C49 C50 1.386(4) . ?
C49 C54 1.393(4) . ?
C49 B1 1.659(4) . ?
C50 C51 1.388(4) . ?
C51 C52 1.374(4) . ?
C52 C53 1.371(4) . ?
C53 C54 1.372(4) . ?
C55 C56 1.392(4) . ?
C55 C60 1.392(4) . ?
C55 B1 1.663(4) . ?
C56 C57 1.387(4) . ?
C57 C58 1.372(4) . ?
C58 C59 1.379(4) . ?
C59 C60 1.375(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C1 101.05(12) . . ?
N1 Si1 C4 111.49(12) . . ?
N1 Si1 C7 122.65(12) . . ?
C4 Si1 C1 105.58(13) . . ?
C7 Si1 C1 107.83(13) . . ?
C7 Si1 C4 106.87(14) . . ?
N1 Si2 C10 101.90(12) . . ?
N1 Si2 C13 116.07(13) . . ?
N1 Si2 C16 114.21(12) . . ?
C13 Si2 C10 106.41(13) . . ?
C13 Si2 C16 106.93(13) . . ?
C16 Si2 C10 111.00(13) . . ?
N2 Si3 C19 102.37(12) . . ?
N2 Si3 C22 113.72(13) . . ?
N2 Si3 C25 115.74(12) . . ?
C22 Si3 C19 107.46(13) . . ?
C22 Si3 C25 106.66(13) . . ?
C25 Si3 C19 110.60(13) . . ?
N2 Si4 C28 105.27(12) . . ?
N2 Si4 C31 103.70(12) . . ?
N2 Si4 C34 115.88(12) . . ?
C28 Si4 C31 104.90(13) . . ?
C34 Si4 C28 113.81(13) . . ?
C34 Si4 C31 112.18(13) . . ?
Si1 N1 Si2 137.49(14) . . ?
Si4 N2 Si3 131.40(14) . . ?
C2 C1 Si1 114.7(2) . . ?
C2 C1 C3 108.7(2) . . ?
C3 C1 Si1 113.5(2) . . ?
C5 C4 Si1 116.3(2) . . ?
C6 C4 Si1 114.6(2) . . ?
C6 C4 C5 107.8(3) . . ?
C8 C7 Si1 120.0(2) . . ?
C8 C7 C9 110.4(2) . . ?
C9 C7 Si1 112.5(2) . . ?
C11 C10 Si2 116.5(2) . . ?
C12 C10 Si2 115.6(2) . . ?
C12 C10 C11 107.7(3) . . ?
C14 C13 Si2 114.4(2) . . ?
C15 C13 Si2 113.7(2) . . ?
C15 C13 C14 109.7(3) . . ?
C17 C16 Si2 116.6(2) . . ?
C17 C16 C18 108.5(3) . . ?
C18 C16 Si2 113.4(2) . . ?
C20 C19 Si3 115.71(19) . . ?
C21 C19 Si3 115.0(2) . . ?
C21 C19 C20 108.3(2) . . ?
C23 C22 Si3 114.2(2) . . ?
C23 C22 C24 111.2(3) . . ?
C24 C22 Si3 111.5(2) . . ?
C26 C25 Si3 113.3(2) . . ?
C27 C25 Si3 114.8(2) . . ?
C27 C25 C26 109.2(2) . . ?
C29 C28 Si4 114.8(2) . . ?
C29 C28 C30 108.8(2) . . ?
C30 C28 Si4 119.2(2) . . ?
C32 C31 Si4 115.33(19) . . ?
C32 C31 C33 107.8(2) . . ?
C33 C31 Si4 115.4(2) . . ?
C35 C34 Si4 111.8(2) . . ?
C35 C34 C36 108.6(2) . . ?
C36 C34 Si4 115.7(2) . . ?
C38 C37 C42 113.3(3) . . ?
C38 C37 B1 120.5(2) . . ?
C42 C37 B1 126.0(3) . . ?
F1 C38 C37 119.7(3) . . ?
F1 C38 C39 115.5(3) . . ?
C39 C38 C37 124.8(3) . . ?
F2 C39 C38 121.2(3) . . ?
F2 C39 C40 119.8(3) . . ?
C38 C39 C40 119.1(3) . . ?
F3 C40 C39 120.1(3) . . ?
F3 C40 C41 121.2(3) . . ?
C41 C40 C39 118.7(3) . . ?
F4 C41 C40 119.6(3) . . ?
F4 C41 C42 120.3(3) . . ?
C40 C41 C42 120.1(3) . . ?
F5 C42 C37 121.2(3) . . ?
F5 C42 C41 114.8(3) . . ?
C41 C42 C37 124.0(3) . . ?
C44 C43 C48 113.1(3) . . ?
C44 C43 B1 119.3(2) . . ?
C48 C43 B1 127.2(3) . . ?
F6 C44 C43 119.6(3) . . ?
F6 C44 C45 115.6(2) . . ?
C45 C44 C43 124.8(3) . . ?
F7 C45 C44 120.7(3) . . ?
F7 C45 C46 120.2(3) . . ?
C46 C45 C44 119.1(3) . . ?
F8 C46 C45 120.2(3) . . ?
F8 C46 C47 120.5(3) . . ?
C47 C46 C45 119.2(3) . . ?
F9 C47 C46 119.5(3) . . ?
F9 C47 C48 120.7(3) . . ?
C46 C47 C48 119.8(3) . . ?
F10 C48 C43 120.8(3) . . ?
F10 C48 C47 115.3(2) . . ?
C47 C48 C43 123.9(3) . . ?
C50 C49 C54 113.3(3) . . ?
C50 C49 B1 126.7(3) . . ?
C54 C49 B1 119.7(2) . . ?
F11 C50 C49 121.0(3) . . ?
F11 C50 C51 115.0(2) . . ?
C49 C50 C51 124.0(3) . . ?
F12 C51 C50 120.3(3) . . ?
F12 C51 C52 120.1(3) . . ?
C52 C51 C50 119.6(3) . . ?
F13 C52 C51 120.5(3) . . ?
F13 C52 C53 120.7(3) . . ?
C53 C52 C51 118.7(3) . . ?
F14 C53 C52 119.1(3) . . ?
F14 C53 C54 121.0(3) . . ?
C52 C53 C54 119.9(3) . . ?
F15 C54 C49 119.5(3) . . ?
F15 C54 C53 116.2(3) . . ?
C53 C54 C49 124.3(3) . . ?
C56 C55 C60 112.9(3) . . ?
C56 C55 B1 127.3(2) . . ?
C60 C55 B1 119.4(2) . . ?
F16 C56 C55 121.3(3) . . ?
F16 C56 C57 115.2(2) . . ?
C57 C56 C55 123.6(3) . . ?
F17 C57 C56 120.2(3) . . ?
F17 C57 C58 119.3(3) . . ?
C58 C57 C56 120.5(3) . . ?
F18 C58 C57 120.6(3) . . ?
F18 C58 C59 120.9(3) . . ?
C57 C58 C59 118.5(3) . . ?
F19 C59 C58 119.7(3) . . ?
F19 C59 C60 121.1(3) . . ?
C60 C59 C58 119.2(3) . . ?
F20 C60 C55 119.1(3) . . ?
F20 C60 C59 115.6(2) . . ?
C59 C60 C55 125.3(3) . . ?
C37 B1 C43 113.0(2) . . ?
C37 B1 C49 102.8(2) . . ?
C37 B1 C55 114.5(2) . . ?
C43 B1 C49 114.2(2) . . ?
C43 B1 C55 100.1(2) . . ?
C49 B1 C55 112.8(2) . . ?

_manchester_internal_archive_date ?
_manchester_internal_coll_client CAPG
_manchester_internal_coll_date   15/2/17
_manchester_internal_coll_frame_method '\w and \f scans'
_manchester_internal_coll_frame_time 10.0
_manchester_internal_coll_frame_width 1.0
_manchester_internal_coll_name   xdpm66
_manchester_internal_coll_type   custom
_manchester_internal_coll_user   CAPG
_manchester_internal_process_date 16/2/17
_manchester_internal_process_user CAPG
_manchester_internal_refinement_date 16/2/17
_manchester_internal_refinement_user CAPG
_manchester_internal_solution_date 16/2/17
_manchester_internal_solution_user CAPG
_manchester_internal_validation_date ?
_manchester_internal_validation_user ?
_olex2_exptl_crystal_mounting_method 'From fombin on a microscope slide.'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 36.154
_oxdiff_exptl_absorpt_empirical_full_min 0.306
####################################################################### 
# 
# 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_rdpm43
_database_code_depnum_ccdc_archive 'CCDC 1880945'
loop_
_audit_author_name
_audit_author_address
'Hannah Nicholas'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-11-23 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_manchester_internal_coll_name   rdpm43
_manchester_internal_coll_client CAPG/HN/SWL
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 4s
_manchester_internal_coll_frame_width 0.5
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_user   CAPG
_manchester_internal_coll_date   22/07/17
_manchester_internal_process_user CAPG
_manchester_internal_process_date 22/07/17
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 22/07/17
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 23/07/17
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?

_vrf_PLAT910_rdpm43              
;
PROBLEM: Missing # of FCF Reflection(s) 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.
;

_audit_creation_date             2017-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H84 Cl N2 Si4 Tm'
_chemical_formula_sum            'C36 H84 Cl N2 Si4 Tm'
_chemical_formula_weight         861.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         Tm(N(SiC9H21)2)2Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8309(4)
_cell_length_b                   13.1077(3)
_cell_length_c                   22.5379(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.043(3)
_cell_angle_gamma                90
_cell_volume                     4420.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17724
_cell_measurement_temperature    100.00(2)
_cell_measurement_theta_max      29.8500
_cell_measurement_theta_min      3.5910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.201
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (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            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -9 -25 0.1250
8 -17 4 0.1798
6 -1 26 0.1103
14 -4 -30 0.0970
-14 -13 18 0.1247
2 17 8 0.1252
-15 0 30 0.1087
14 9 12 0.0959
3 14 17 0.0809
-21 2 0 0.1568
19 3 -24 0.1166
-3 14 21 0.0911
2 1 -30 0.1483
-2 -5 30 0.0979
-10 -1 32 0.0871

_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.217
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
-2.0161 -8.9978 -25.0031 0.0964 -0.5046 -0.8522
7.9850 -16.9893 3.9714 -0.1358 0.7440 -0.6839
6.0068 -0.9962 25.9634 -0.1513 0.8881 0.4239
13.9889 -3.9951 -29.8360 -0.6477 -0.4265 -0.6638
-14.0092 -12.9978 17.5578 0.7919 0.5390 -0.3258
2.0194 16.9933 8.4536 -0.2415 -0.1765 0.9285
-14.9930 -0.0035 29.6713 0.7331 0.5078 0.4757
14.0134 9.0012 11.9137 -0.6460 0.3978 0.6574
3.0190 13.9955 17.3070 -0.2200 0.1752 0.9488
-20.9999 1.9921 -0.2093 0.8599 -0.5174 0.0290
18.9978 3.0037 -24.4252 -0.9160 -0.3539 -0.2362
-2.9805 13.9937 20.8941 0.0446 0.1453 0.9947
1.9927 0.9986 -30.4175 -0.2003 -0.8391 -0.4793
-1.9967 -4.9968 30.3122 0.2439 0.9439 0.2950
-9.9929 -1.0012 31.9139 0.5417 0.7068 0.4831

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31900
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         3.528
_diffrn_ambient_temperature      100.00(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -19.00   0.50    4.00    --    5.00 -43.00  -7.00   52
  2  ω     36.00  62.00   0.50    4.00    --   -7.50  43.00 143.00   52
  3  ω     48.00  81.00   0.50    4.00    --   -7.50  57.00-150.00   66
  4  ω    -34.00  81.00   0.50    4.00    --   -7.50  57.00  60.00  230
  5  ω    -39.00  36.00   0.50    4.00    --   -7.50  57.00-150.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0420198000
_diffrn_orient_matrix_UB_12      -0.0109465000
_diffrn_orient_matrix_UB_13      0.0034730000
_diffrn_orient_matrix_UB_21      0.0217998000
_diffrn_orient_matrix_UB_22      -0.0269694000
_diffrn_orient_matrix_UB_23      0.0281282000
_diffrn_orient_matrix_UB_31      0.0027733000
_diffrn_orient_matrix_UB_32      0.0456349000
_diffrn_orient_matrix_UB_33      0.0174376000
_diffrn_oxdiff_ac3_digest_frames 
;
01b77e4d215d63a35a73e869239285d3ca005508110
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0126995b4cf046dd8f7519cd58329d36bb86a8
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7461
_reflns_number_total             8039
_reflns_odcompleteness_completeness 98.99
_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 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.064
_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     421
_refine_ls_number_reflns         8039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0185
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0259P)²+2.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a 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)
2.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     ?
_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
Tm1 Tm 0.67448(2) 0.46423(2) 0.77431(2) 0.01124(4) Uani 1 1 d . . . . .
Cl1 Cl 0.50892(3) 0.47653(4) 0.73840(2) 0.01684(10) Uani 1 1 d . . . . .
Si1 Si 0.77200(3) 0.28894(4) 0.87087(2) 0.01171(11) Uani 1 1 d . . . . .
Si2 Si 0.70975(3) 0.47220(4) 0.93635(3) 0.01133(11) Uani 1 1 d . . . . .
Si3 Si 0.72966(3) 0.52757(4) 0.64824(3) 0.01190(11) Uani 1 1 d . . . . .
Si4 Si 0.77189(3) 0.68549(4) 0.76070(2) 0.01250(11) Uani 1 1 d . . . . .
N1 N 0.72542(10) 0.40813(11) 0.87251(7) 0.0112(3) Uani 1 1 d . . . . .
N2 N 0.73965(10) 0.56816(12) 0.72343(7) 0.0120(3) Uani 1 1 d . . . . .
C1 C 0.74563(12) 0.26103(14) 0.78241(9) 0.0145(4) Uani 1 1 d . . . . .
H1 H 0.758814 0.325032 0.762918 0.017 Uiso 1 1 calc R . . . .
C2 C 0.64618(13) 0.23619(15) 0.74894(9) 0.0180(4) Uani 1 1 d . . . . .
H2A H 0.630924 0.172217 0.765538 0.027 Uiso 1 1 calc GR . . . .
H2B H 0.635315 0.229056 0.703770 0.027 Uiso 1 1 calc GR . . . .
H2C H 0.609107 0.291512 0.756241 0.027 Uiso 1 1 calc GR . . . .
C3 C 0.80250(14) 0.17599(15) 0.76718(10) 0.0208(4) Uani 1 1 d . . . . .
H3A H 0.865938 0.193768 0.784854 0.031 Uiso 1 1 calc GR . . . .
H3B H 0.786260 0.168556 0.721559 0.031 Uiso 1 1 calc GR . . . .
H3C H 0.791496 0.111537 0.785450 0.031 Uiso 1 1 calc GR . . . .
C4 C 0.89812(12) 0.29561(15) 0.90937(9) 0.0160(4) Uani 1 1 d . . . . .
H4 H 0.907346 0.338413 0.947703 0.019 Uiso 1 1 calc R . . . .
C5 C 0.94956(13) 0.19643(16) 0.93367(11) 0.0244(5) Uani 1 1 d . . . . .
H5A H 0.924233 0.162915 0.962914 0.037 Uiso 1 1 calc GR . . . .
H5B H 1.012621 0.212290 0.955365 0.037 Uiso 1 1 calc GR . . . .
H5C H 0.944621 0.150833 0.898238 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.94303(13) 0.35573(16) 0.86921(10) 0.0190(4) Uani 1 1 d . . . . .
H6A H 0.948775 0.311896 0.835508 0.029 Uiso 1 1 calc GR . . . .
H6B H 1.002445 0.378227 0.895598 0.029 Uiso 1 1 calc GR . . . .
H6C H 0.906473 0.415384 0.850924 0.029 Uiso 1 1 calc GR . . . .
C7 C 0.72511(12) 0.18091(14) 0.90761(9) 0.0155(4) Uani 1 1 d . . . . .
H7 H 0.754759 0.187498 0.953983 0.019 Uiso 1 1 calc R . . . .
C8 C 0.74701(14) 0.07205(15) 0.89053(10) 0.0216(4) Uani 1 1 d . . . . .
H8A H 0.712282 0.057466 0.846695 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.731704 0.022468 0.917939 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.810926 0.067232 0.896130 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.62387(13) 0.18530(15) 0.89667(10) 0.0192(4) Uani 1 1 d . . . . .
H9A H 0.607515 0.254185 0.905885 0.029 Uiso 1 1 calc GR . . . .
H9B H 0.608593 0.136189 0.924351 0.029 Uiso 1 1 calc GR . . . .
H9C H 0.591109 0.168325 0.852833 0.029 Uiso 1 1 calc GR . . . .
C10 C 0.59197(13) 0.52850(14) 0.90354(10) 0.0157(4) Uani 1 1 d . . . . .
H10 H 0.587112 0.551841 0.860314 0.019 Uiso 1 1 calc R . . . .
C11 C 0.51817(13) 0.44682(16) 0.89310(10) 0.0195(4) Uani 1 1 d . . . . .
H11A H 0.529135 0.391340 0.867388 0.029 Uiso 1 1 calc GR . . . .
H11B H 0.459805 0.477676 0.871538 0.029 Uiso 1 1 calc GR . . . .
H11C H 0.518759 0.419643 0.933737 0.029 Uiso 1 1 calc GR . . . .
C12 C 0.56734(13) 0.62247(16) 0.93461(10) 0.0224(5) Uani 1 1 d . . . . .
H12A H 0.568530 0.604987 0.977153 0.034 Uiso 1 1 calc GR . . . .
H12B H 0.507265 0.645520 0.909901 0.034 Uiso 1 1 calc GR . . . .
H12C H 0.610452 0.677128 0.936693 0.034 Uiso 1 1 calc GR . . . .
C13 C 0.79365(12) 0.58137(14) 0.96072(9) 0.0140(4) Uani 1 1 d . . . . .
H13 H 0.776918 0.629863 0.924483 0.017 Uiso 1 1 calc R . . . .
C14 C 0.89116(12) 0.55081(15) 0.97045(9) 0.0154(4) Uani 1 1 d . . . . .
H14A H 0.913430 0.508001 1.007988 0.023 Uiso 1 1 calc GR . . . .
H14B H 0.928073 0.612331 0.975768 0.023 Uiso 1 1 calc GR . . . .
H14C H 0.894055 0.512635 0.933769 0.023 Uiso 1 1 calc GR . . . .
C15 C 0.79252(13) 0.64466(16) 1.01770(10) 0.0201(4) Uani 1 1 d . . . . .
H15A H 0.730717 0.662200 1.013678 0.030 Uiso 1 1 calc GR . . . .
H15B H 0.827097 0.707342 1.019721 0.030 Uiso 1 1 calc GR . . . .
H15C H 0.819026 0.604889 1.056118 0.030 Uiso 1 1 calc GR . . . .
C16 C 0.71824(12) 0.38982(15) 1.00803(9) 0.0164(4) Uani 1 1 d . . . . .
H16 H 0.684930 0.325220 0.992158 0.020 Uiso 1 1 calc R . . . .
C17 C 0.81395(13) 0.35939(16) 1.04769(10) 0.0205(4) Uani 1 1 d . . . . .
H17A H 0.843559 0.326498 1.020742 0.031 Uiso 1 1 calc GR . . . .
H17B H 0.811728 0.311824 1.080696 0.031 Uiso 1 1 calc GR . . . .
H17C H 0.847480 0.420491 1.066882 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.67304(14) 0.44053(16) 1.05192(10) 0.0209(4) Uani 1 1 d . . . . .
H18A H 0.700896 0.506926 1.065893 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.680340 0.396691 1.088484 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.609246 0.450095 1.029191 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.63964(13) 0.42198(15) 0.62802(9) 0.0154(4) Uani 1 1 d . . . . .
H19 H 0.642366 0.390070 0.668909 0.019 Uiso 1 1 calc R . . . .
C20 C 0.65318(15) 0.33440(16) 0.58649(10) 0.0240(5) Uani 1 1 d . . . . .
H20A H 0.654652 0.362107 0.546450 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.603768 0.285713 0.578679 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.709752 0.299641 0.607900 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.54383(13) 0.46210(15) 0.59898(10) 0.0198(4) Uani 1 1 d . . . . .
H21A H 0.534621 0.520160 0.623578 0.030 Uiso 1 1 calc GR . . . .
H21B H 0.501343 0.407799 0.599118 0.030 Uiso 1 1 calc GR . . . .
H21C H 0.534365 0.483962 0.555705 0.030 Uiso 1 1 calc GR . . . .
C22 C 0.83386(14) 0.46491(15) 0.63917(10) 0.0188(4) Uani 1 1 d . . . . .
H22 H 0.813002 0.429754 0.597522 0.023 Uiso 1 1 calc R . . . .
C23 C 0.87337(13) 0.38081(16) 0.68720(10) 0.0229(5) Uani 1 1 d . . . . .
H23A H 0.895575 0.410623 0.729341 0.034 Uiso 1 1 calc GR . . . .
H23B H 0.922780 0.347666 0.677481 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.827084 0.330226 0.685580 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.90847(14) 0.53704(16) 0.63614(12) 0.0257(5) Uani 1 1 d . . . . .
H24A H 0.883118 0.591044 0.605419 0.039 Uiso 1 1 calc GR . . . .
H24B H 0.952946 0.498643 0.623529 0.039 Uiso 1 1 calc GR . . . .
H24C H 0.937088 0.567571 0.677549 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.69692(13) 0.62983(14) 0.58480(9) 0.0154(4) Uani 1 1 d . . . . .
H25 H 0.746762 0.680641 0.596639 0.019 Uiso 1 1 calc R . . . .
C26 C 0.69371(14) 0.58770(16) 0.52021(9) 0.0209(4) Uani 1 1 d . . . . .
H26A H 0.751519 0.557042 0.523491 0.031 Uiso 1 1 calc GR . . . .
H26B H 0.680821 0.643432 0.489570 0.031 Uiso 1 1 calc GR . . . .
H26C H 0.646741 0.535833 0.506535 0.031 Uiso 1 1 calc GR . . . .
C27 C 0.61085(13) 0.69170(15) 0.57694(10) 0.0197(4) Uani 1 1 d . . . . .
H27A H 0.558994 0.653349 0.550639 0.030 Uiso 1 1 calc GR . . . .
H27B H 0.614314 0.757263 0.556963 0.030 Uiso 1 1 calc GR . . . .
H27C H 0.604649 0.703723 0.618240 0.030 Uiso 1 1 calc GR . . . .
C28 C 0.67876(12) 0.71044(14) 0.79596(9) 0.0154(4) Uani 1 1 d . . . . .
H28 H 0.671892 0.644750 0.816481 0.018 Uiso 1 1 calc R . . . .
C29 C 0.58889(13) 0.72686(16) 0.74418(10) 0.0204(4) Uani 1 1 d . . . . .
H29A H 0.588340 0.794165 0.725128 0.031 Uiso 1 1 calc GR . . . .
H29B H 0.540482 0.722948 0.762291 0.031 Uiso 1 1 calc GR . . . .
H29C H 0.580367 0.673968 0.712026 0.031 Uiso 1 1 calc GR . . . .
C30 C 0.68980(14) 0.79204(15) 0.84668(10) 0.0213(4) Uani 1 1 d . . . . .
H30A H 0.741184 0.774945 0.883514 0.032 Uiso 1 1 calc GR . . . .
H30B H 0.635657 0.794707 0.858677 0.032 Uiso 1 1 calc GR . . . .
H30C H 0.699632 0.858625 0.830262 0.032 Uiso 1 1 calc GR . . . .
C31 C 0.88097(13) 0.66866(16) 0.82758(9) 0.0189(4) Uani 1 1 d . . . . .
H31 H 0.866722 0.620068 0.857188 0.023 Uiso 1 1 calc R . . . .
C32 C 0.95563(13) 0.61663(17) 0.80914(10) 0.0238(5) Uani 1 1 d . . . . .
H32A H 0.931479 0.556698 0.783147 0.036 Uiso 1 1 calc GR . . . .
H32B H 1.003425 0.595331 0.847123 0.036 Uiso 1 1 calc GR . . . .
H32C H 0.979676 0.664629 0.785387 0.036 Uiso 1 1 calc GR . . . .
C33 C 0.91914(14) 0.76376(18) 0.86731(10) 0.0274(5) Uani 1 1 d . . . . .
H33A H 0.934432 0.815260 0.840968 0.041 Uiso 1 1 calc GR . . . .
H33B H 0.972906 0.744945 0.901910 0.041 Uiso 1 1 calc GR . . . .
H33C H 0.874387 0.791653 0.884338 0.041 Uiso 1 1 calc GR . . . .
C34 C 0.77942(13) 0.79773(14) 0.70869(9) 0.0183(4) Uani 1 1 d . . . . .
H34 H 0.731039 0.787859 0.667540 0.022 Uiso 1 1 calc R . . . .
C35 C 0.86810(14) 0.80161(17) 0.69461(10) 0.0251(5) Uani 1 1 d . . . . .
H35A H 0.917143 0.816182 0.733396 0.038 Uiso 1 1 calc GR . . . .
H35B H 0.865075 0.855403 0.663788 0.038 Uiso 1 1 calc GR . . . .
H35C H 0.878598 0.735724 0.677686 0.038 Uiso 1 1 calc GR . . . .
C36 C 0.76341(16) 0.90250(15) 0.73366(11) 0.0270(5) Uani 1 1 d . . . . .
H36A H 0.702448 0.905492 0.735470 0.040 Uiso 1 1 calc GR . . . .
H36B H 0.771341 0.956090 0.705613 0.040 Uiso 1 1 calc GR . . . .
H36C H 0.806244 0.912772 0.775822 0.040 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
Tm1 Cl1 2.4832(5) . ?
Tm1 N1 2.2191(15) . ?
Tm1 N2 2.2377(15) . ?
Tm1 C1 2.8744(18) . ?
Si1 N1 1.7330(15) . ?
Si1 C1 1.934(2) . ?
Si1 C4 1.9018(19) . ?
Si1 C7 1.9087(19) . ?
Si2 N1 1.7522(16) . ?
Si2 C10 1.915(2) . ?
Si2 C13 1.9073(19) . ?
Si2 C16 1.911(2) . ?
Si3 N2 1.7336(16) . ?
Si3 C19 1.931(2) . ?
Si3 C22 1.913(2) . ?
Si3 C25 1.904(2) . ?
Si4 N2 1.7468(16) . ?
Si4 C28 1.9176(19) . ?
Si4 C31 1.899(2) . ?
Si4 C34 1.909(2) . ?
C1 C2 1.542(3) . ?
C1 C3 1.540(3) . ?
C4 C5 1.537(3) . ?
C4 C6 1.538(3) . ?
C7 C8 1.546(3) . ?
C7 C9 1.541(3) . ?
C10 C11 1.545(3) . ?
C10 C12 1.529(3) . ?
C13 C14 1.540(2) . ?
C13 C15 1.534(3) . ?
C16 C17 1.539(3) . ?
C16 C18 1.547(3) . ?
C19 C20 1.540(3) . ?
C19 C21 1.536(3) . ?
C22 C23 1.529(3) . ?
C22 C24 1.532(3) . ?
C25 C26 1.542(3) . ?
C25 C27 1.545(3) . ?
C28 C29 1.533(3) . ?
C28 C30 1.533(3) . ?
C31 C32 1.535(3) . ?
C31 C33 1.539(3) . ?
C34 C35 1.538(3) . ?
C34 C36 1.536(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
Cl1 Tm1 C1 115.53(4) . . ?
N1 Tm1 Cl1 110.37(4) . . ?
N1 Tm1 N2 129.39(5) . . ?
N1 Tm1 C1 67.81(5) . . ?
N2 Tm1 Cl1 114.05(4) . . ?
N2 Tm1 C1 111.10(5) . . ?
N1 Si1 C1 104.02(8) . . ?
N1 Si1 C4 109.84(8) . . ?
N1 Si1 C7 115.54(8) . . ?
C4 Si1 C1 108.69(8) . . ?
C4 Si1 C7 109.58(9) . . ?
C7 Si1 C1 108.86(8) . . ?
N1 Si2 C10 104.39(8) . . ?
N1 Si2 C13 108.92(8) . . ?
N1 Si2 C16 115.70(8) . . ?
C13 Si2 C10 108.71(8) . . ?
C13 Si2 C16 109.28(9) . . ?
C16 Si2 C10 109.58(9) . . ?
N2 Si3 C19 105.99(8) . . ?
N2 Si3 C22 115.44(9) . . ?
N2 Si3 C25 115.70(8) . . ?
C22 Si3 C19 105.23(9) . . ?
C25 Si3 C19 109.16(9) . . ?
C25 Si3 C22 104.78(9) . . ?
N2 Si4 C28 101.88(8) . . ?
N2 Si4 C31 109.07(8) . . ?
N2 Si4 C34 116.76(8) . . ?
C31 Si4 C28 108.30(9) . . ?
C31 Si4 C34 110.75(9) . . ?
C34 Si4 C28 109.48(9) . . ?
Si1 N1 Tm1 107.23(7) . . ?
Si1 N1 Si2 128.67(9) . . ?
Si2 N1 Tm1 123.87(8) . . ?
Si3 N2 Tm1 113.82(8) . . ?
Si3 N2 Si4 131.25(10) . . ?
Si4 N2 Tm1 113.63(8) . . ?
Si1 C1 Tm1 80.70(6) . . ?
C2 C1 Tm1 81.27(10) . . ?
C2 C1 Si1 112.75(13) . . ?
C3 C1 Tm1 154.41(13) . . ?
C3 C1 Si1 114.92(13) . . ?
C3 C1 C2 108.41(16) . . ?
C5 C4 Si1 118.62(14) . . ?
C5 C4 C6 110.50(16) . . ?
C6 C4 Si1 111.90(13) . . ?
C8 C7 Si1 115.21(13) . . ?
C9 C7 Si1 115.74(13) . . ?
C9 C7 C8 107.49(16) . . ?
C11 C10 Si2 112.60(13) . . ?
C12 C10 Si2 119.68(14) . . ?
C12 C10 C11 109.57(16) . . ?
C14 C13 Si2 114.67(13) . . ?
C15 C13 Si2 116.72(13) . . ?
C15 C13 C14 107.85(15) . . ?
C17 C16 Si2 114.94(13) . . ?
C17 C16 C18 108.24(16) . . ?
C18 C16 Si2 112.22(14) . . ?
C20 C19 Si3 116.06(13) . . ?
C21 C19 Si3 113.91(13) . . ?
C21 C19 C20 108.08(16) . . ?
C23 C22 Si3 113.70(14) . . ?
C23 C22 C24 109.47(18) . . ?
C24 C22 Si3 116.37(14) . . ?
C26 C25 Si3 111.94(13) . . ?
C26 C25 C27 108.88(16) . . ?
C27 C25 Si3 117.98(13) . . ?
C29 C28 Si4 110.90(14) . . ?
C29 C28 C30 108.75(16) . . ?
C30 C28 Si4 120.79(13) . . ?
C32 C31 Si4 114.71(14) . . ?
C32 C31 C33 109.07(16) . . ?
C33 C31 Si4 116.78(15) . . ?
C35 C34 Si4 113.35(14) . . ?
C36 C34 Si4 114.41(14) . . ?
C36 C34 C35 108.47(17) . . ?

_olex2_date_sample_data_collection 2017-07-22
_olex2_date_sample_submission    2017-07-22
_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_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 1.720
_oxdiff_exptl_absorpt_empirical_full_min 0.493
####################################################################### 
# 
# 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_xdpm75
_database_code_depnum_ccdc_archive 'CCDC 1880944'
loop_
_audit_author_name
_audit_author_address
'Hannah Nicholas'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-11-23 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

_manchester_internal_coll_name   xdpm75
_manchester_internal_coll_client HN/SWL/CAPG
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 7/12s
_manchester_internal_coll_frame_width 1.0
_manchester_internal_coll_frame_method '\w & \f scans'
_manchester_internal_coll_user   CAPG/HN
_manchester_internal_coll_date   02/8/17
_manchester_internal_process_user CAPG
_manchester_internal_process_date 02/8/17
_manchester_internal_solution_user CAPG
_manchester_internal_solution_date 03/8/17
_manchester_internal_refinement_user CAPG
_manchester_internal_refinement_date 24/8/17
_manchester_internal_validation_user ?
_manchester_internal_validation_date ?
_manchester_internal_archive_date ?

_refine_special_details          
;
Positional disorder is evident at the DCM moiety (C61, Cl1-2) however 
attempts to model this as multiple components over different positions 
did not lead to an improvement of the model, and it has thus been refined 
over an average position with an occupancy of 1, and restraints were applied 
to reduce the oblate nature of C61.
;

_audit_creation_date             2017-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H84 N2 Si4 Yb, B C24 F20, C H2 Cl2'
_chemical_formula_sum            'C61 H86 B Cl2 F20 N2 Si4 Yb'
_chemical_formula_weight         1594.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         Yb(N(SiC9H21)2)2B(C6F5)4CH2Cl2
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.0620(3)
_cell_length_b                   25.9262(6)
_cell_length_c                   16.7464(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.749(2)
_cell_angle_gamma                90
_cell_volume                     6965.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10054
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      74.6820
_cell_measurement_theta_min      3.1160
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.335
_exptl_absorpt_coefficient_mu    4.666
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3244
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28972
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         3.144
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     83.90 269.84   1.00   12.00    --  112.68  73.87-175.79  186
  2  ω     83.90 268.90   1.00   12.00    --  112.68  73.87 -55.79  185
  3  ω    -68.18 116.82   1.00    7.00    --  -39.39  73.87-160.79  185
  4  ω     67.90 254.90   1.00   12.00    --   97.68  73.87  64.21  187
  5  ω      3.12 188.12   1.00    7.00    --   31.90  73.87  76.21  185
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0344668000
_diffrn_orient_matrix_UB_12      -0.0172842000
_diffrn_orient_matrix_UB_13      -0.0799338000
_diffrn_orient_matrix_UB_21      0.0345447000
_diffrn_orient_matrix_UB_22      0.0546178000
_diffrn_orient_matrix_UB_23      -0.0128027000
_diffrn_orient_matrix_UB_31      0.0827665000
_diffrn_orient_matrix_UB_32      -0.0156570000
_diffrn_orient_matrix_UB_33      0.0439255000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8206
_reflns_number_total             12492
_reflns_odcompleteness_completeness 98.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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    ?
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         12492
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.015
_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)+(0.0520P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1337

_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. Restrained distances
 Cl2-C61 = Cl1-C61
 1.753 with sigma of 0.02
3. Rigid bond restraints
 C61, Cl1, Cl2, H61A, H61B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C61 \\sim Cl1 \\sim Cl2 \\sim H61A \\sim H61B: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
5.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)
5.b Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B)
5.c 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     ?
_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
Yb1 Yb 0.33640(2) 0.35236(2) 0.71553(2) 0.02562(9) Uani 1 1 d . . . . .
Si1 Si 0.47662(10) 0.31529(6) 0.60050(11) 0.0265(4) Uani 1 1 d . . . . .
Si2 Si 0.36125(10) 0.23242(6) 0.68689(11) 0.0266(4) Uani 1 1 d . . . . .
Si3 Si 0.23368(11) 0.40968(7) 0.83682(11) 0.0294(4) Uani 1 1 d . . . . .
Si4 Si 0.39956(11) 0.36733(7) 0.92054(11) 0.0320(4) Uani 1 1 d . . . . .
N1 N 0.4103(3) 0.29071(18) 0.6701(3) 0.0253(11) Uani 1 1 d . . . . .
N2 N 0.3299(3) 0.37714(18) 0.8372(3) 0.0250(11) Uani 1 1 d . . . . .
C1 C 0.4460(4) 0.3874(2) 0.5971(4) 0.0311(14) Uani 1 1 d . . . . .
H1 H 0.384379 0.388513 0.585463 0.037 Uiso 1 1 calc R . . . .
C2 C 0.4633(4) 0.4202(2) 0.6734(4) 0.0348(16) Uani 1 1 d . . . . .
H2A H 0.448072 0.400384 0.720401 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.430224 0.451889 0.669764 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.522710 0.428939 0.678395 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.4859(4) 0.4175(2) 0.5289(4) 0.0350(16) Uani 1 1 d . . . . .
H3A H 0.546727 0.415526 0.535771 0.052 Uiso 1 1 calc GR . . . .
H3B H 0.468330 0.453678 0.530523 0.052 Uiso 1 1 calc GR . . . .
H3C H 0.467817 0.402384 0.477340 0.052 Uiso 1 1 calc GR . . . .
C4 C 0.4558(4) 0.2888(2) 0.4967(4) 0.0296(14) Uani 1 1 d . . . . .
H4 H 0.454869 0.250458 0.502869 0.036 Uiso 1 1 calc R . . . .
C5 C 0.3690(4) 0.3036(3) 0.4601(4) 0.0374(16) Uani 1 1 d . . . . .
H5A H 0.326375 0.295354 0.498084 0.056 Uiso 1 1 calc GR . . . .
H5B H 0.357878 0.284190 0.410524 0.056 Uiso 1 1 calc GR . . . .
H5C H 0.367630 0.340645 0.448468 0.056 Uiso 1 1 calc GR . . . .
C6 C 0.5224(4) 0.3002(3) 0.4346(4) 0.0385(16) Uani 1 1 d . . . . .
H6A H 0.526897 0.337500 0.426776 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.505774 0.283688 0.383588 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.576412 0.286431 0.454177 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.5924(4) 0.3087(3) 0.6245(4) 0.0354(16) Uani 1 1 d . . . . .
H7 H 0.619989 0.329222 0.582676 0.043 Uiso 1 1 calc R . . . .
C8 C 0.6260(4) 0.3305(3) 0.7045(5) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.613365 0.367435 0.707029 0.075 Uiso 1 1 calc GR . . . .
H8B H 0.686504 0.325466 0.709546 0.075 Uiso 1 1 calc GR . . . .
H8C H 0.599733 0.312593 0.748269 0.075 Uiso 1 1 calc GR . . . .
C9 C 0.6237(4) 0.2531(3) 0.6150(4) 0.0418(18) Uani 1 1 d . . . . .
H9A H 0.598728 0.230900 0.654788 0.063 Uiso 1 1 calc GR . . . .
H9B H 0.684535 0.252326 0.623039 0.063 Uiso 1 1 calc GR . . . .
H9C H 0.607810 0.240559 0.561222 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.2507(4) 0.2552(2) 0.7100(4) 0.0313(15) Uani 1 1 d . . . . .
H10 H 0.258516 0.283593 0.750003 0.038 Uiso 1 1 calc R . . . .
C11 C 0.2044(4) 0.2798(3) 0.6359(4) 0.0345(15) Uani 1 1 d . . . . .
H11A H 0.237240 0.308714 0.616639 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.149728 0.292334 0.650824 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.197063 0.253911 0.593526 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.1928(4) 0.2159(3) 0.7477(4) 0.0392(17) Uani 1 1 d . . . . .
H12A H 0.218870 0.203243 0.797988 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.182842 0.186945 0.710865 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.139595 0.232543 0.758194 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.3555(4) 0.1881(2) 0.5975(4) 0.0353(15) Uani 1 1 d . . . . .
H13 H 0.350144 0.211111 0.549545 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4377(4) 0.1580(3) 0.5896(5) 0.0450(19) Uani 1 1 d . . . . .
H14A H 0.484698 0.182137 0.591947 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.436100 0.139605 0.538437 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.444470 0.133107 0.633515 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.2813(4) 0.1510(3) 0.5901(5) 0.0465(18) Uani 1 1 d . . . . .
H15A H 0.278460 0.130854 0.639408 0.070 Uiso 1 1 calc GR . . . .
H15B H 0.288244 0.127616 0.544888 0.070 Uiso 1 1 calc GR . . . .
H15C H 0.229612 0.170729 0.581203 0.070 Uiso 1 1 calc GR . . . .
C16 C 0.4032(4) 0.2004(2) 0.7818(4) 0.0310(14) Uani 1 1 d . . . . .
H16 H 0.379191 0.220455 0.826278 0.037 Uiso 1 1 calc R . . . .
C17 C 0.4983(4) 0.2044(3) 0.7961(5) 0.050(2) Uani 1 1 d . . . . .
H17A H 0.525656 0.180711 0.759978 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.513616 0.195106 0.851633 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.516288 0.239770 0.785845 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.3762(4) 0.1442(3) 0.7949(5) 0.0448(18) Uani 1 1 d . . . . .
H18A H 0.390138 0.134190 0.850352 0.067 Uiso 1 1 calc GR . . . .
H18B H 0.405317 0.121563 0.758646 0.067 Uiso 1 1 calc GR . . . .
H18C H 0.315879 0.141148 0.784046 0.067 Uiso 1 1 calc GR . . . .
C19 C 0.1888(4) 0.4006(2) 0.7284(4) 0.0313(15) Uani 1 1 d . . . . .
H19 H 0.195227 0.363097 0.716388 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2316(4) 0.4297(3) 0.6595(4) 0.0402(17) Uani 1 1 d . . . . .
H20A H 0.292164 0.429156 0.669599 0.060 Uiso 1 1 calc GR . . . .
H20B H 0.212090 0.465554 0.657429 0.060 Uiso 1 1 calc GR . . . .
H20C H 0.217203 0.412735 0.608457 0.060 Uiso 1 1 calc GR . . . .
C21 C 0.0940(4) 0.4121(3) 0.7161(5) 0.0436(19) Uani 1 1 d . . . . .
H21A H 0.073744 0.399214 0.663690 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.084685 0.449444 0.718737 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.063783 0.394995 0.758092 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.2440(4) 0.4815(2) 0.8580(4) 0.0383(17) Uani 1 1 d . . . . .
H22 H 0.248789 0.485015 0.917538 0.046 Uiso 1 1 calc R . . . .
C23 C 0.1664(4) 0.5122(3) 0.8302(5) 0.051(2) Uani 1 1 d . . . . .
H23A H 0.167776 0.518716 0.772602 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.165694 0.545156 0.858835 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.116298 0.492447 0.841270 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.3219(4) 0.5068(3) 0.8265(5) 0.050(2) Uani 1 1 d . . . . .
H24A H 0.318507 0.506324 0.767961 0.075 Uiso 1 1 calc GR . . . .
H24B H 0.371439 0.487654 0.846061 0.075 Uiso 1 1 calc GR . . . .
H24C H 0.325678 0.542493 0.845423 0.075 Uiso 1 1 calc GR . . . .
C25 C 0.1596(4) 0.3774(3) 0.9069(4) 0.0397(17) Uani 1 1 d . . . . .
H25 H 0.195946 0.366266 0.953932 0.048 Uiso 1 1 calc R . . . .
C26 C 0.0928(5) 0.4107(3) 0.9423(5) 0.060(3) Uani 1 1 d . . . . .
H26A H 0.067507 0.391977 0.985781 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.049881 0.419007 0.900733 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.118024 0.442717 0.963222 0.090 Uiso 1 1 calc GR . . . .
C27 C 0.1197(4) 0.3272(3) 0.8741(5) 0.0429(18) Uani 1 1 d . . . . .
H27A H 0.162854 0.305354 0.852077 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.077475 0.335492 0.831885 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.093525 0.308778 0.917390 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.5076(4) 0.3725(3) 0.8789(4) 0.0391(16) Uani 1 1 d . . . . .
H28 H 0.501041 0.357095 0.824138 0.047 Uiso 1 1 calc R . . . .
C29 C 0.5346(4) 0.4287(3) 0.8644(5) 0.050(2) Uani 1 1 d . . . . .
H29A H 0.555006 0.444119 0.915116 0.075 Uiso 1 1 calc GR . . . .
H29B H 0.486908 0.448588 0.842499 0.075 Uiso 1 1 calc GR . . . .
H29C H 0.579215 0.429214 0.826443 0.075 Uiso 1 1 calc GR . . . .
C30 C 0.5794(4) 0.3422(3) 0.9199(5) 0.052(2) Uani 1 1 d . . . . .
H30A H 0.628575 0.344455 0.887628 0.078 Uiso 1 1 calc GR . . . .
H30B H 0.563058 0.306017 0.925251 0.078 Uiso 1 1 calc GR . . . .
H30C H 0.592438 0.356845 0.972947 0.078 Uiso 1 1 calc GR . . . .
C31 C 0.3912(4) 0.2978(3) 0.9567(4) 0.0411(17) Uani 1 1 d . . . . .
H31 H 0.422082 0.276848 0.917764 0.049 Uiso 1 1 calc R . . . .
C32 C 0.3048(5) 0.2747(3) 0.9559(5) 0.0477(19) Uani 1 1 d . . . . .
H32A H 0.309065 0.237465 0.965361 0.072 Uiso 1 1 calc GR . . . .
H32B H 0.276245 0.280967 0.903787 0.072 Uiso 1 1 calc GR . . . .
H32C H 0.273188 0.290636 0.997984 0.072 Uiso 1 1 calc GR . . . .
C33 C 0.4355(5) 0.2865(3) 1.0401(5) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.491612 0.301453 1.041996 0.083 Uiso 1 1 calc GR . . . .
H33B H 0.439382 0.249165 1.048282 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.403252 0.301891 1.082270 0.083 Uiso 1 1 calc GR . . . .
C34 C 0.3918(5) 0.4172(3) 1.0029(4) 0.0449(18) Uani 1 1 d . . . . .
H34 H 0.388681 0.451525 0.975532 0.054 Uiso 1 1 calc R . . . .
C35 C 0.3146(5) 0.4142(3) 1.0542(5) 0.058(2) Uani 1 1 d . . . . .
H35A H 0.264379 0.422235 1.020940 0.088 Uiso 1 1 calc GR . . . .
H35B H 0.320395 0.439092 1.098157 0.088 Uiso 1 1 calc GR . . . .
H35C H 0.309880 0.379312 1.076102 0.088 Uiso 1 1 calc GR . . . .
C36 C 0.4698(5) 0.4194(3) 1.0608(5) 0.058(2) Uani 1 1 d . . . . .
H36A H 0.519226 0.426582 1.030470 0.086 Uiso 1 1 calc GR . . . .
H36B H 0.476801 0.386213 1.088303 0.086 Uiso 1 1 calc GR . . . .
H36C H 0.462875 0.446792 1.100257 0.086 Uiso 1 1 calc GR . . . .
F1 F 0.0429(2) 0.51282(13) 0.3648(2) 0.0353(9) Uani 1 1 d . . . . .
F2 F -0.0828(2) 0.47052(15) 0.4402(3) 0.0415(10) Uani 1 1 d . . . . .
F3 F -0.0605(2) 0.37835(16) 0.5179(3) 0.0481(11) Uani 1 1 d . . . . .
F4 F 0.0872(2) 0.32914(16) 0.5124(3) 0.0457(11) Uani 1 1 d . . . . .
F5 F 0.2115(2) 0.36849(14) 0.4357(2) 0.0379(9) Uani 1 1 d . . . . .
F6 F 0.3957(2) 0.49051(14) 0.3671(2) 0.0345(9) Uani 1 1 d . . . . .
F7 F 0.5133(2) 0.43057(17) 0.3127(2) 0.0463(11) Uani 1 1 d . . . . .
F8 F 0.4746(2) 0.34048(17) 0.2373(2) 0.0486(11) Uani 1 1 d . . . . .
F9 F 0.3109(2) 0.31210(15) 0.2160(3) 0.0459(10) Uani 1 1 d . . . . .
F10 F 0.1907(2) 0.37221(14) 0.2662(2) 0.0361(9) Uani 1 1 d . . . . .
F11 F 0.0500(2) 0.44088(14) 0.2383(2) 0.0355(9) Uani 1 1 d . . . . .
F12 F 0.0167(2) 0.47171(15) 0.0906(2) 0.0369(9) Uani 1 1 d . . . . .
F13 F 0.1194(2) 0.53942(16) 0.0177(2) 0.0411(10) Uani 1 1 d . . . . .
F14 F 0.2601(2) 0.57245(15) 0.0972(2) 0.0414(10) Uani 1 1 d . . . . .
F15 F 0.2969(2) 0.54190(14) 0.2472(2) 0.0330(8) Uani 1 1 d . . . . .
F16 F 0.1708(2) 0.58821(14) 0.3294(2) 0.0372(9) Uani 1 1 d . . . . .
F17 F 0.2151(2) 0.65832(13) 0.4374(3) 0.0429(10) Uani 1 1 d . . . . .
F18 F 0.2967(2) 0.63120(16) 0.5781(3) 0.0511(11) Uani 1 1 d . . . . .
F19 F 0.3365(3) 0.53023(18) 0.6045(2) 0.0481(11) Uani 1 1 d . . . . .
F20 F 0.2962(2) 0.45899(14) 0.4955(2) 0.0323(8) Uani 1 1 d . . . . .
C37 C 0.1327(3) 0.4423(2) 0.3922(4) 0.0252(13) Uani 1 1 d . . . . .
C38 C 0.0558(4) 0.4662(2) 0.3988(4) 0.0279(13) Uani 1 1 d . . . . .
C39 C -0.0089(4) 0.4456(3) 0.4397(4) 0.0294(14) Uani 1 1 d . . . . .
C40 C 0.0011(3) 0.3999(3) 0.4786(4) 0.0303(14) Uani 1 1 d . . . . .
C41 C 0.0763(4) 0.3747(3) 0.4754(4) 0.0320(15) Uani 1 1 d . . . . .
C42 C 0.1396(3) 0.3965(2) 0.4334(4) 0.0276(13) Uani 1 1 d . . . . .
C43 C 0.2856(3) 0.4341(2) 0.3218(3) 0.0229(12) Uani 1 1 d . . . . .
C44 C 0.3704(4) 0.4467(2) 0.3305(4) 0.0281(14) Uani 1 1 d . . . . .
C45 C 0.4328(4) 0.4154(3) 0.3017(4) 0.0342(15) Uani 1 1 d . . . . .
C46 C 0.4139(4) 0.3703(3) 0.2645(4) 0.0361(16) Uani 1 1 d . . . . .
C47 C 0.3319(4) 0.3566(3) 0.2537(4) 0.0314(14) Uani 1 1 d . . . . .
C48 C 0.2707(4) 0.3880(2) 0.2816(4) 0.0282(13) Uani 1 1 d . . . . .
C49 C 0.1744(4) 0.4909(2) 0.2530(4) 0.0251(13) Uani 1 1 d . . . . .
C50 C 0.1046(3) 0.4747(2) 0.2081(4) 0.0253(13) Uani 1 1 d . . . . .
C51 C 0.0855(4) 0.4898(3) 0.1308(4) 0.0305(14) Uani 1 1 d . . . . .
C52 C 0.1372(4) 0.5234(2) 0.0931(4) 0.0307(14) Uani 1 1 d . . . . .
C53 C 0.2085(4) 0.5404(2) 0.1329(4) 0.0300(14) Uani 1 1 d . . . . .
C54 C 0.2253(3) 0.5239(2) 0.2107(4) 0.0288(14) Uani 1 1 d . . . . .
C55 C 0.2337(3) 0.5195(2) 0.4054(4) 0.0282(14) Uani 1 1 d . . . . .
C56 C 0.2141(4) 0.5714(3) 0.3956(4) 0.0329(15) Uani 1 1 d . . . . .
C57 C 0.2353(4) 0.6093(2) 0.4519(5) 0.0340(16) Uani 1 1 d . . . . .
C58 C 0.2762(4) 0.5951(3) 0.5215(4) 0.0359(16) Uani 1 1 d . . . . .
C59 C 0.2957(4) 0.5445(3) 0.5356(4) 0.0372(17) Uani 1 1 d . . . . .
C60 C 0.2744(4) 0.5084(3) 0.4781(4) 0.0307(14) Uani 1 1 d . . . . .
B1 B 0.2058(4) 0.4719(3) 0.3432(4) 0.0251(15) Uani 1 1 d . . . . .
Cl1 Cl -0.11901(19) 0.33222(12) 0.8611(3) 0.1192(13) Uani 1 1 d D U . . .
Cl2 Cl -0.0451(3) 0.29066(15) 0.7208(2) 0.1323(13) Uani 1 1 d D U . . .
C61 C -0.1360(8) 0.3069(6) 0.7661(8) 0.140(3) Uani 1 1 d D U . . .
H61A H -0.171242 0.275692 0.769352 0.168 Uiso 1 1 calc R U . . .
H61B H -0.166943 0.332411 0.732259 0.168 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 N1 2.152(4) . ?
Yb1 N2 2.144(5) . ?
Yb1 C1 2.862(6) . ?
Yb1 C2 2.808(6) . ?
Yb1 C10 2.871(6) . ?
Yb1 C11 3.089(7) . ?
Yb1 C19 2.698(6) . ?
Yb1 C20 2.755(7) . ?
Si1 N1 1.737(5) . ?
Si1 C1 1.933(6) . ?
Si1 C4 1.883(7) . ?
Si1 C7 1.891(7) . ?
Si2 N1 1.734(5) . ?
Si2 C10 1.928(6) . ?
Si2 C13 1.886(7) . ?
Si2 C16 1.888(7) . ?
Si3 N2 1.761(5) . ?
Si3 C19 1.936(7) . ?
Si3 C22 1.900(7) . ?
Si3 C25 1.905(6) . ?
Si4 N2 1.764(5) . ?
Si4 C28 1.905(7) . ?
Si4 C31 1.908(7) . ?
Si4 C34 1.900(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.549(9) . ?
C1 C3 1.547(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 1.0000 . ?
C4 C5 1.544(8) . ?
C4 C6 1.556(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 1.0000 . ?
C7 C8 1.529(10) . ?
C7 C9 1.539(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.553(9) . ?
C10 C12 1.534(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.546(8) . ?
C13 C15 1.533(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.539(9) . ?
C16 C18 1.539(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.563(8) . ?
C19 C21 1.557(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.532(9) . ?
C22 C24 1.529(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.519(9) . ?
C25 C27 1.541(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.545(10) . ?
C28 C30 1.530(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.511(9) . ?
C31 C33 1.564(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.545(10) . ?
C34 C36 1.548(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
F1 C38 1.347(7) . ?
F2 C39 1.353(7) . ?
F3 C40 1.336(6) . ?
F4 C41 1.341(7) . ?
F5 C42 1.362(6) . ?
F6 C44 1.345(7) . ?
F7 C45 1.355(7) . ?
F8 C46 1.341(7) . ?
F9 C47 1.351(7) . ?
F10 C48 1.362(7) . ?
F11 C50 1.355(7) . ?
F12 C51 1.350(7) . ?
F13 C52 1.346(7) . ?
F14 C53 1.335(7) . ?
F15 C54 1.359(7) . ?
F16 C56 1.351(7) . ?
F17 C57 1.331(7) . ?
F18 C58 1.360(7) . ?
F19 C59 1.350(8) . ?
F20 C60 1.357(7) . ?
C37 C38 1.391(8) . ?
C37 C42 1.376(8) . ?
C37 B1 1.653(9) . ?
C38 C39 1.379(8) . ?
C39 C40 1.358(9) . ?
C40 C41 1.377(9) . ?
C41 C42 1.385(8) . ?
C43 C44 1.400(8) . ?
C43 C48 1.386(8) . ?
C43 B1 1.667(9) . ?
C44 C45 1.395(9) . ?
C45 C46 1.352(9) . ?
C46 C47 1.368(9) . ?
C47 C48 1.374(8) . ?
C49 C50 1.386(8) . ?
C49 C54 1.400(8) . ?
C49 B1 1.644(9) . ?
C50 C51 1.373(9) . ?
C51 C52 1.376(9) . ?
C52 C53 1.371(9) . ?
C53 C54 1.385(9) . ?
C55 C56 1.392(9) . ?
C55 C60 1.383(9) . ?
C55 B1 1.662(9) . ?
C56 C57 1.392(9) . ?
C57 C58 1.362(10) . ?
C58 C59 1.368(10) . ?
C59 C60 1.374(9) . ?
Cl1 C61 1.732(12) . ?
Cl2 C61 1.728(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?

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 Yb1 C1 67.83(18) . . ?
N1 Yb1 C2 87.51(18) . . ?
N1 Yb1 C10 66.96(17) . . ?
N1 Yb1 C11 76.94(17) . . ?
N1 Yb1 C19 151.0(2) . . ?
N1 Yb1 C20 139.4(2) . . ?
N2 Yb1 N1 127.67(19) . . ?
N2 Yb1 C1 128.53(19) . . ?
N2 Yb1 C2 96.89(19) . . ?
N2 Yb1 C10 104.41(18) . . ?
N2 Yb1 C11 121.96(18) . . ?
N2 Yb1 C19 72.7(2) . . ?
N2 Yb1 C20 92.8(2) . . ?
C1 Yb1 C10 124.48(18) . . ?
C1 Yb1 C11 109.05(18) . . ?
C2 Yb1 C1 31.69(17) . . ?
C2 Yb1 C10 153.43(18) . . ?
C2 Yb1 C11 139.87(18) . . ?
C10 Yb1 C11 29.92(17) . . ?
C19 Yb1 C1 118.68(18) . . ?
C19 Yb1 C2 112.39(19) . . ?
C19 Yb1 C10 89.31(18) . . ?
C19 Yb1 C11 74.31(18) . . ?
C19 Yb1 C20 33.30(18) . . ?
C20 Yb1 C1 85.37(18) . . ?
C20 Yb1 C2 84.15(19) . . ?
C20 Yb1 C10 110.1(2) . . ?
C20 Yb1 C11 84.31(19) . . ?
N1 Si1 C1 102.2(2) . . ?
N1 Si1 C4 113.5(3) . . ?
N1 Si1 C7 116.9(3) . . ?
C4 Si1 C1 107.0(3) . . ?
C4 Si1 C7 107.0(3) . . ?
C7 Si1 C1 109.8(3) . . ?
N1 Si2 C10 101.3(2) . . ?
N1 Si2 C13 114.1(3) . . ?
N1 Si2 C16 111.9(3) . . ?
C13 Si2 C10 109.6(3) . . ?
C13 Si2 C16 113.8(3) . . ?
C16 Si2 C10 105.1(3) . . ?
N2 Si3 C19 103.5(2) . . ?
N2 Si3 C22 113.6(3) . . ?
N2 Si3 C25 111.2(3) . . ?
C22 Si3 C19 108.6(3) . . ?
C22 Si3 C25 111.5(3) . . ?
C25 Si3 C19 108.0(3) . . ?
N2 Si4 C28 104.7(3) . . ?
N2 Si4 C31 109.6(3) . . ?
N2 Si4 C34 114.5(3) . . ?
C28 Si4 C31 105.2(3) . . ?
C34 Si4 C28 108.1(3) . . ?
C34 Si4 C31 113.9(3) . . ?
Si1 N1 Yb1 109.3(2) . . ?
Si2 N1 Yb1 109.1(2) . . ?
Si2 N1 Si1 136.6(3) . . ?
Si3 N2 Yb1 102.9(2) . . ?
Si3 N2 Si4 126.5(3) . . ?
Si4 N2 Yb1 130.6(3) . . ?
Yb1 C1 H1 60.6 . . ?
Si1 C1 Yb1 80.6(2) . . ?
Si1 C1 H1 106.4 . . ?
C2 C1 Yb1 72.2(3) . . ?
C2 C1 Si1 118.1(5) . . ?
C2 C1 H1 106.4 . . ?
C3 C1 Yb1 164.1(4) . . ?
C3 C1 Si1 113.3(4) . . ?
C3 C1 H1 106.4 . . ?
C3 C1 C2 105.5(5) . . ?
Yb1 C2 H2A 42.1 . . ?
Yb1 C2 H2B 98.2 . . ?
Yb1 C2 H2C 147.1 . . ?
C1 C2 Yb1 76.1(3) . . ?
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 . . ?
Si1 C4 H4 105.7 . . ?
C5 C4 Si1 113.2(4) . . ?
C5 C4 H4 105.7 . . ?
C5 C4 C6 108.9(5) . . ?
C6 C4 Si1 116.8(4) . . ?
C6 C4 H4 105.7 . . ?
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 . . ?
Si1 C7 H7 105.5 . . ?
C8 C7 Si1 117.1(5) . . ?
C8 C7 H7 105.5 . . ?
C8 C7 C9 109.5(6) . . ?
C9 C7 Si1 112.7(5) . . ?
C9 C7 H7 105.5 . . ?
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 . . ?
Yb1 C10 H10 44.5 . . ?
Si2 C10 Yb1 80.2(2) . . ?
Si2 C10 H10 105.8 . . ?
C11 C10 Yb1 82.8(3) . . ?
C11 C10 Si2 112.1(4) . . ?
C11 C10 H10 105.8 . . ?
C12 C10 Yb1 150.2(5) . . ?
C12 C10 Si2 117.5(4) . . ?
C12 C10 H10 105.8 . . ?
C12 C10 C11 109.0(5) . . ?
Yb1 C11 H11A 46.2 . . ?
Yb1 C11 H11B 107.0 . . ?
Yb1 C11 H11C 141.8 . . ?
C10 C11 Yb1 67.3(3) . . ?
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 . . ?
Si2 C13 H13 105.9 . . ?
C14 C13 Si2 111.4(5) . . ?
C14 C13 H13 105.9 . . ?
C15 C13 Si2 117.1(5) . . ?
C15 C13 H13 105.9 . . ?
C15 C13 C14 109.9(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 . . ?
Si2 C16 H16 105.3 . . ?
C17 C16 Si2 114.4(5) . . ?
C17 C16 H16 105.3 . . ?
C18 C16 Si2 116.4(5) . . ?
C18 C16 H16 105.3 . . ?
C18 C16 C17 109.0(5) . . ?
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 . . ?
Yb1 C19 H19 55.5 . . ?
Si3 C19 Yb1 80.9(2) . . ?
Si3 C19 H19 105.6 . . ?
C20 C19 Yb1 75.3(3) . . ?
C20 C19 Si3 118.5(5) . . ?
C20 C19 H19 105.6 . . ?
C21 C19 Yb1 159.5(5) . . ?
C21 C19 Si3 114.7(5) . . ?
C21 C19 H19 105.6 . . ?
C21 C19 C20 105.8(5) . . ?
Yb1 C20 H20A 49.0 . . ?
Yb1 C20 H20B 153.0 . . ?
Yb1 C20 H20C 94.8 . . ?
C19 C20 Yb1 71.4(3) . . ?
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 . . ?
Si3 C22 H22 106.2 . . ?
C23 C22 Si3 113.0(5) . . ?
C23 C22 H22 106.2 . . ?
C24 C22 Si3 114.9(5) . . ?
C24 C22 H22 106.2 . . ?
C24 C22 C23 109.8(6) . . ?
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 . . ?
Si3 C25 H25 104.7 . . ?
C26 C25 Si3 117.7(5) . . ?
C26 C25 H25 104.7 . . ?
C26 C25 C27 109.3(6) . . ?
C27 C25 Si3 114.4(5) . . ?
C27 C25 H25 104.7 . . ?
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 . . ?
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 . . ?
Si4 C28 H28 104.5 . . ?
C29 C28 Si4 113.0(5) . . ?
C29 C28 H28 104.5 . . ?
C30 C28 Si4 118.7(5) . . ?
C30 C28 H28 104.5 . . ?
C30 C28 C29 110.0(6) . . ?
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 . . ?
Si4 C31 H31 105.2 . . ?
C32 C31 Si4 116.8(5) . . ?
C32 C31 H31 105.2 . . ?
C32 C31 C33 108.2(6) . . ?
C33 C31 Si4 115.1(5) . . ?
C33 C31 H31 105.2 . . ?
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 . . ?
Si4 C34 H34 106.0 . . ?
C35 C34 Si4 116.8(5) . . ?
C35 C34 H34 106.0 . . ?
C35 C34 C36 107.5(7) . . ?
C36 C34 Si4 113.6(5) . . ?
C36 C34 H34 106.0 . . ?
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 . . ?
C38 C37 B1 119.2(5) . . ?
C42 C37 C38 113.3(5) . . ?
C42 C37 B1 127.4(5) . . ?
F1 C38 C37 119.1(5) . . ?
F1 C38 C39 116.9(5) . . ?
C39 C38 C37 124.0(6) . . ?
F2 C39 C38 120.0(6) . . ?
F2 C39 C40 119.8(5) . . ?
C40 C39 C38 120.2(6) . . ?
F3 C40 C39 121.9(5) . . ?
F3 C40 C41 119.5(6) . . ?
C39 C40 C41 118.6(5) . . ?
F4 C41 C40 119.7(5) . . ?
F4 C41 C42 120.8(6) . . ?
C40 C41 C42 119.5(6) . . ?
F5 C42 C37 121.5(5) . . ?
F5 C42 C41 114.2(5) . . ?
C37 C42 C41 124.3(6) . . ?
C44 C43 B1 126.5(5) . . ?
C48 C43 C44 113.3(5) . . ?
C48 C43 B1 119.6(5) . . ?
F6 C44 C43 121.0(5) . . ?
F6 C44 C45 116.3(5) . . ?
C45 C44 C43 122.7(6) . . ?
F7 C45 C44 118.7(6) . . ?
C46 C45 F7 120.4(6) . . ?
C46 C45 C44 120.9(6) . . ?
F8 C46 C45 120.2(6) . . ?
F8 C46 C47 121.2(6) . . ?
C45 C46 C47 118.6(6) . . ?
F9 C47 C46 120.0(6) . . ?
F9 C47 C48 119.9(5) . . ?
C46 C47 C48 120.1(6) . . ?
F10 C48 C43 119.4(5) . . ?
F10 C48 C47 116.2(6) . . ?
C47 C48 C43 124.4(6) . . ?
C50 C49 C54 112.8(6) . . ?
C50 C49 B1 127.8(5) . . ?
C54 C49 B1 119.2(5) . . ?
F11 C50 C49 121.0(6) . . ?
F11 C50 C51 114.7(5) . . ?
C51 C50 C49 124.3(6) . . ?
F12 C51 C50 120.7(6) . . ?
F12 C51 C52 119.2(6) . . ?
C50 C51 C52 120.1(6) . . ?
F13 C52 C51 121.3(6) . . ?
F13 C52 C53 119.5(6) . . ?
C53 C52 C51 119.2(6) . . ?
F14 C53 C52 120.3(6) . . ?
F14 C53 C54 121.1(6) . . ?
C52 C53 C54 118.6(6) . . ?
F15 C54 C49 118.9(6) . . ?
F15 C54 C53 116.1(5) . . ?
C53 C54 C49 125.0(6) . . ?
C56 C55 B1 126.3(6) . . ?
C60 C55 C56 113.6(6) . . ?
C60 C55 B1 120.0(6) . . ?
F16 C56 C55 120.9(6) . . ?
F16 C56 C57 115.3(6) . . ?
C55 C56 C57 123.8(7) . . ?
F17 C57 C56 120.1(7) . . ?
F17 C57 C58 121.1(6) . . ?
C58 C57 C56 118.8(6) . . ?
F18 C58 C57 120.1(7) . . ?
F18 C58 C59 119.6(7) . . ?
C57 C58 C59 120.2(6) . . ?
F19 C59 C58 120.5(7) . . ?
F19 C59 C60 120.5(7) . . ?
C58 C59 C60 119.0(7) . . ?
F20 C60 C55 119.4(6) . . ?
F20 C60 C59 116.0(6) . . ?
C59 C60 C55 124.6(7) . . ?
C37 B1 C43 114.0(5) . . ?
C37 B1 C55 102.1(5) . . ?
C49 B1 C37 113.6(5) . . ?
C49 B1 C43 100.6(5) . . ?
C49 B1 C55 114.5(5) . . ?
C55 B1 C43 112.6(5) . . ?
Cl1 C61 H61A 108.9 . . ?
Cl1 C61 H61B 108.9 . . ?
Cl2 C61 Cl1 113.4(7) . . ?
Cl2 C61 H61A 108.9 . . ?
Cl2 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?

_olex2_date_sample_completion    2017-08-03
_olex2_date_sample_data_collection 2017-08-02
_olex2_date_sample_submission    2017-08-02
_olex2_exptl_crystal_mounting_method 'From fomblin on a microscope slide.'
_olex2_submission_original_sample_id XDPM75
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.840
_oxdiff_exptl_absorpt_empirical_full_min 0.641
####################################################################### 
# 
# 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_rdpm78
_database_code_depnum_ccdc_archive 'CCDC 1880943'
loop_
_audit_author_name
_audit_author_address
'Hannah Nicholas'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-11-23 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_rdpm78              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note  
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
_audit_creation_date             2017-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        '[Tm(Ntt)2][BArF]'
_chemical_formula_moiety         'C36 H84 N2 Si4 Tm, C H2 Cl2, B C24 F20'
_chemical_formula_sum            'C61 H86 B Cl2 F20 N2 Si4 Tm'
_chemical_formula_weight         1590.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         TmN2Si4C90F20B
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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                   16.3084(3)
_cell_length_b                   16.8020(4)
_cell_length_c                   25.4751(5)
_cell_angle_alpha                89.3578(18)
_cell_angle_beta                 88.4783(16)
_cell_angle_gamma                88.0167(16)
_cell_volume                     6973.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30567
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0500
_cell_measurement_theta_min      2.3530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.300
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.30c (Rigaku Oxford Diffraction, 2017)
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            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 5 22 0.1804
2 23 -5 0.1829
-4 -23 7 0.1602
7 -22 -7 0.2080
8 -19 15 0.1393
8 3 34 0.1326
-8 19 -15 0.1578
-9 0 -33 0.1404
-16 -15 -13 0.1364
-22 -2 -12 0.1411
-19 13 -7 0.1643
21 6 13 0.1428
19 -11 8 0.1867
19 11 -12 0.2458
-14 -11 -25 0.0919
15 -15 15 0.1489
17 2 25 0.1314
-13 -15 18 0.1691

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.351
_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
-16.9643 4.9887 21.9328 -0.3269 0.8419 -0.4231
2.0029 22.9392 -5.0146 0.1227 -0.3313 -0.9159
-3.9986 -22.9389 7.0089 -0.1716 0.4203 0.8919
6.9793 -21.9428 -6.9533 0.0637 -0.1498 0.9906
7.9678 -18.9532 14.9910 0.3993 0.3469 0.8211
7.9651 2.9867 33.9191 0.7518 0.6506 -0.1330
-7.9678 18.9532 -14.9910 -0.3993 -0.3469 -0.8211
-8.9622 0.0055 -32.9256 -0.7616 -0.6281 -0.0026
-15.9567 -14.9551 -12.9590 -0.8385 0.1117 0.4984
-21.9383 -1.9881 -11.9800 -0.9862 0.1607 -0.0968
-18.9444 12.9710 -7.0084 -0.7364 0.1130 -0.6988
20.9415 5.9777 12.9723 0.9813 -0.1456 -0.0800
18.9445 -10.9764 8.0036 0.7590 -0.1032 0.6139
18.9589 10.9675 -11.9749 0.6087 -0.7545 -0.2421
-13.9556 -10.9650 -24.9341 -0.8990 -0.2515 0.3828
14.9507 -14.9655 14.9897 0.6803 0.1776 0.7230
16.9455 1.9881 24.9464 0.9670 0.2576 0.0165
-12.9781 -14.9590 17.9684 -0.3268 0.8109 0.4489

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            69827
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  33.00   1.00    1.00    --    5.00 -76.00 -30.00   37
  2  ω    -82.00 -36.00   1.00    1.00    --    5.00 -76.00 -30.00   46
  3  ω    -42.00  45.00   1.00    1.00    --   -7.80  76.00  60.00   87
  4  ω    -79.00  11.00   1.00    1.00    --   -7.80 -76.00 -90.00   90
  5  ω    -30.00  77.00   1.00    1.00    --   -7.80  57.00   0.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0374421000
_diffrn_orient_matrix_UB_12      0.0049065000
_diffrn_orient_matrix_UB_13      0.0129402000
_diffrn_orient_matrix_UB_21      -0.0200604000
_diffrn_orient_matrix_UB_22      -0.0073283000
_diffrn_orient_matrix_UB_23      0.0245366000
_diffrn_orient_matrix_UB_31      0.0095333000
_diffrn_orient_matrix_UB_32      -0.0413120000
_diffrn_orient_matrix_UB_33      -0.0025223000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                22123
_reflns_number_total             25354
_reflns_odcompleteness_completeness 98.89
_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 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1697
_refine_ls_number_reflns         25354
_refine_ls_number_restraints     1593
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0305
_refine_ls_restrained_S_all      1.018
_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)+(0.0191P)²+10.9488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4A-C124 \\sim Cl4B-C124 \\sim Cl3-C124 \\sim Cl2-C123 \\sim Cl1-C123
 with sigma of 0.01
3. Rigid bond restraints
 Cl3, C124, Cl4B, Cl4A
 with sigma for 1-2 distances of 0.008 and sigma for 1-3 distances of 0.008
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H12F)=Sof(H12G)=Sof(Cl4A)=1-FVAR(1)
 Sof(H12D)=Sof(H12E)=Sof(Cl4B)=FVAR(1)
6.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), C37(H37), C40(H40), C43(H43), C46(H46),
  C49(H49), C52(H52), C55(H55), C60(H60), C61(H61), C64(H64), C67(H67), C70(H70)
6.b Secondary CH2 refined with riding coordinates:
 C123(H12H,H12I), C124(H12D,H12E), C124(H12F,H12G)
6.c 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), C04F(H04A,H04B,H04C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C63(H63A,
 H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_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
Tm1 Tm 0.34704(2) 0.27192(2) 0.35870(2) 0.01841(4) Uani 1 1 d . U . . .
Si1 Si 0.49088(5) 0.38420(5) 0.32165(3) 0.02012(18) Uani 1 1 d . U . . .
Si2 Si 0.37491(5) 0.30480(5) 0.23732(3) 0.02029(18) Uani 1 1 d . U . . .
Si3 Si 0.24319(5) 0.14688(5) 0.41512(3) 0.02327(19) Uani 1 1 d . U . . .
Si4 Si 0.40496(5) 0.06529(5) 0.36795(3) 0.02186(18) Uani 1 1 d . U . . .
N1 N 0.42432(14) 0.31728(14) 0.29603(10) 0.0186(5) Uani 1 1 d . U . . .
N2 N 0.33759(14) 0.14824(14) 0.38064(10) 0.0194(5) Uani 1 1 d . U . . .
C1 C 0.45864(18) 0.38432(17) 0.39545(12) 0.0202(6) Uani 1 1 d . U . . .
H1 H 0.399132 0.394759 0.396869 0.024 Uiso 1 1 calc R . . . .
C2 C 0.4963(2) 0.45118(19) 0.42706(13) 0.0276(7) Uani 1 1 d . U . . .
H2A H 0.555092 0.446036 0.424553 0.041 Uiso 1 1 calc GR . . . .
H2B H 0.478650 0.447054 0.463203 0.041 Uiso 1 1 calc GR . . . .
H2C H 0.478626 0.502025 0.413072 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.4743(2) 0.30679(19) 0.42715(13) 0.0267(7) Uani 1 1 d . U . . .
H3A H 0.459029 0.262098 0.406869 0.040 Uiso 1 1 calc GR . . . .
H3B H 0.442233 0.308618 0.459277 0.040 Uiso 1 1 calc GR . . . .
H3C H 0.531507 0.301401 0.435031 0.040 Uiso 1 1 calc GR . . . .
C4 C 0.4725(2) 0.48949(18) 0.29659(13) 0.0264(7) Uani 1 1 d . U . . .
H4 H 0.472423 0.486156 0.258207 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3881(2) 0.52440(19) 0.31329(14) 0.0301(8) Uani 1 1 d . U . . .
H5A H 0.346644 0.487861 0.304737 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.378165 0.574042 0.295150 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.386587 0.533229 0.350474 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.5390(2) 0.5491(2) 0.30954(15) 0.0339(8) Uani 1 1 d . U . . .
H6A H 0.542814 0.553140 0.346945 0.051 Uiso 1 1 calc GR . . . .
H6B H 0.524490 0.600390 0.294913 0.051 Uiso 1 1 calc GR . . . .
H6C H 0.590915 0.530676 0.294804 0.051 Uiso 1 1 calc GR . . . .
C7 C 0.60454(18) 0.3600(2) 0.31388(14) 0.0287(7) Uani 1 1 d . U . . .
H7 H 0.631814 0.399169 0.334983 0.034 Uiso 1 1 calc R . . . .
C8 C 0.6364(2) 0.3723(2) 0.25734(16) 0.0395(9) Uani 1 1 d . U . . .
H8A H 0.616607 0.331287 0.235515 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.695348 0.369858 0.256533 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.617309 0.423399 0.244541 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.6356(2) 0.2783(2) 0.33347(16) 0.0393(9) Uani 1 1 d . U . . .
H9A H 0.621412 0.272328 0.370076 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.694184 0.273943 0.328658 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.610781 0.237386 0.313958 0.059 Uiso 1 1 calc GR . . . .
C10 C 0.3720(2) 0.39587(19) 0.19306(13) 0.0302(7) Uani 1 1 d . U . . .
H10 H 0.367601 0.442174 0.216148 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3001(2) 0.4041(2) 0.15539(15) 0.0403(9) Uani 1 1 d . U . . .
H11A H 0.299181 0.357658 0.133860 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.306713 0.450427 0.133456 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.249425 0.409488 0.175303 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.4534(2) 0.4023(2) 0.16172(15) 0.0410(9) Uani 1 1 d . U . . .
H12A H 0.498227 0.399931 0.185427 0.062 Uiso 1 1 calc GR . . . .
H12B H 0.453489 0.451972 0.142713 0.062 Uiso 1 1 calc GR . . . .
H12C H 0.459323 0.359063 0.137456 0.062 Uiso 1 1 calc GR . . . .
C13 C 0.26458(18) 0.28415(18) 0.26222(13) 0.0228(7) Uani 1 1 d . U . . .
H13 H 0.270253 0.243713 0.290032 0.027 Uiso 1 1 calc R . . . .
C14 C 0.2228(2) 0.35748(19) 0.28843(14) 0.0305(8) Uani 1 1 d . U . . .
H14A H 0.256106 0.374952 0.316326 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.169906 0.343762 0.302437 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.216474 0.399529 0.262882 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.2068(2) 0.2493(2) 0.22176(14) 0.0327(8) Uani 1 1 d . U . . .
H15A H 0.201032 0.285698 0.192657 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.153890 0.241431 0.238103 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.229472 0.199256 0.209451 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.4130(2) 0.21069(18) 0.20306(13) 0.0253(7) Uani 1 1 d . U . . .
H16 H 0.388490 0.166983 0.223103 0.030 Uiso 1 1 calc R . . . .
C17 C 0.3861(2) 0.2000(2) 0.14639(14) 0.0356(8) Uani 1 1 d . U . . .
H17A H 0.328799 0.214380 0.143956 0.053 Uiso 1 1 calc GR . . . .
H17B H 0.395192 0.145452 0.136422 0.053 Uiso 1 1 calc GR . . . .
H17C H 0.417410 0.233634 0.123318 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.5059(2) 0.1957(2) 0.20630(15) 0.0377(9) Uani 1 1 d . U . . .
H18A H 0.533634 0.232441 0.183413 0.056 Uiso 1 1 calc GR . . . .
H18B H 0.519922 0.142191 0.195776 0.056 Uiso 1 1 calc GR . . . .
H18C H 0.522451 0.203240 0.241744 0.056 Uiso 1 1 calc GR . . . .
C19 C 0.19975(19) 0.25567(19) 0.41051(14) 0.0281(7) Uani 1 1 d . U . . .
H19 H 0.205260 0.270946 0.373377 0.034 Uiso 1 1 calc R . . . .
C20 C 0.2429(2) 0.3204(2) 0.44104(16) 0.0374(9) Uani 1 1 d . U . . .
H20A H 0.301280 0.313669 0.435951 0.056 Uiso 1 1 calc GR . . . .
H20B H 0.228979 0.315653 0.477768 0.056 Uiso 1 1 calc GR . . . .
H20C H 0.225356 0.372077 0.428395 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.1059(2) 0.2665(3) 0.42505(19) 0.0501(11) Uani 1 1 d . U . . .
H21A H 0.076046 0.226488 0.407836 0.075 Uiso 1 1 calc GR . . . .
H21B H 0.086404 0.318328 0.413820 0.075 Uiso 1 1 calc GR . . . .
H21C H 0.097860 0.261270 0.462379 0.075 Uiso 1 1 calc GR . . . .
C22 C 0.2543(2) 0.1188(2) 0.48675(14) 0.0371(8) Uani 1 1 d . U . . .
H22 H 0.259359 0.060554 0.488086 0.045 Uiso 1 1 calc R . . . .
C23 C 0.3317(2) 0.1492(3) 0.51217(15) 0.0430(9) Uani 1 1 d . U . . .
H23A H 0.379347 0.133104 0.491446 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.336056 0.127253 0.546971 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.328118 0.206292 0.513933 0.064 Uiso 1 1 calc GR . . . .
C24 C 0.1800(3) 0.1421(3) 0.52229(16) 0.0556(12) Uani 1 1 d . U . . .
H24A H 0.176616 0.198882 0.526033 0.083 Uiso 1 1 calc GR . . . .
H24B H 0.186181 0.117383 0.556189 0.083 Uiso 1 1 calc GR . . . .
H24C H 0.130807 0.124462 0.506872 0.083 Uiso 1 1 calc GR . . . .
C25 C 0.1687(2) 0.0817(2) 0.38069(14) 0.0301(8) Uani 1 1 d . U . . .
H25 H 0.202509 0.036625 0.367354 0.036 Uiso 1 1 calc R . . . .
C26 C 0.1026(3) 0.0440(3) 0.41566(16) 0.0526(12) Uani 1 1 d . U . . .
H26A H 0.127651 0.019022 0.445595 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.075216 0.004748 0.396089 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.063445 0.084435 0.427249 0.079 Uiso 1 1 calc GR . . . .
C27 C 0.1293(2) 0.1193(2) 0.33184(15) 0.0352(8) Uani 1 1 d . U . . .
H27A H 0.085809 0.156071 0.342483 0.053 Uiso 1 1 calc GR . . . .
H27B H 0.107396 0.078222 0.310931 0.053 Uiso 1 1 calc GR . . . .
H27C H 0.169950 0.146957 0.311564 0.053 Uiso 1 1 calc GR . . . .
C28 C 0.51241(19) 0.10477(19) 0.37356(14) 0.0291(7) Uani 1 1 d . U . . .
H28 H 0.508344 0.158929 0.358964 0.035 Uiso 1 1 calc R . . . .
C29 C 0.5403(2) 0.1156(2) 0.42989(15) 0.0364(9) Uani 1 1 d . U . . .
H29A H 0.496289 0.139764 0.450537 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.586752 0.149221 0.429649 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.555427 0.064629 0.444801 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.5827(2) 0.0632(2) 0.34107(18) 0.0431(10) Uani 1 1 d . U . . .
H30A H 0.590802 0.009426 0.353447 0.065 Uiso 1 1 calc GR . . . .
H30B H 0.632313 0.091499 0.344878 0.065 Uiso 1 1 calc GR . . . .
H30C H 0.568590 0.062981 0.304728 0.065 Uiso 1 1 calc GR . . . .
C31 C 0.3968(2) 0.03290(18) 0.29731(13) 0.0261(7) Uani 1 1 d . U . . .
H31 H 0.427788 0.071955 0.276816 0.031 Uiso 1 1 calc R . . . .
C32 C 0.3105(2) 0.0377(2) 0.27462(14) 0.0319(8) Uani 1 1 d . U . . .
H32A H 0.277865 -0.003027 0.290450 0.048 Uiso 1 1 calc GR . . . .
H32B H 0.314403 0.030016 0.237333 0.048 Uiso 1 1 calc GR . . . .
H32C H 0.285348 0.088999 0.281861 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.4375(2) -0.0482(2) 0.28271(15) 0.0385(9) Uani 1 1 d . U . . .
H33A H 0.491691 -0.052092 0.296594 0.058 Uiso 1 1 calc GR . . . .
H33B H 0.440985 -0.052910 0.245190 0.058 Uiso 1 1 calc GR . . . .
H33C H 0.405301 -0.090264 0.297257 0.058 Uiso 1 1 calc GR . . . .
C34 C 0.3928(2) -0.0213(2) 0.41681(14) 0.0344(8) Uani 1 1 d . U . . .
H34 H 0.389685 0.002340 0.451821 0.041 Uiso 1 1 calc R . . . .
C35 C 0.3154(3) -0.0702(2) 0.41223(16) 0.0432(9) Uani 1 1 d . U . . .
H35A H 0.267917 -0.037883 0.422007 0.065 Uiso 1 1 calc GR . . . .
H35B H 0.319213 -0.115852 0.435168 0.065 Uiso 1 1 calc GR . . . .
H35C H 0.310881 -0.087468 0.376663 0.065 Uiso 1 1 calc GR . . . .
C36 C 0.4685(3) -0.0791(2) 0.41624(17) 0.0451(10) Uani 1 1 d . U . . .
H36A H 0.472767 -0.105781 0.383097 0.068 Uiso 1 1 calc GR . . . .
H36B H 0.462656 -0.117751 0.444014 0.068 Uiso 1 1 calc GR . . . .
H36C H 0.517058 -0.049736 0.421242 0.068 Uiso 1 1 calc GR . . . .
Tm2 Tm 0.82042(2) 0.80056(2) 0.15101(2) 0.01801(4) Uani 1 1 d . U . . .
Si5 Si 0.96712(5) 0.91036(5) 0.18338(3) 0.01828(17) Uani 1 1 d . U . . .
Si6 Si 0.85926(5) 0.81864(5) 0.27167(3) 0.01877(17) Uani 1 1 d . U . . .
Si7 Si 0.71065(5) 0.68673(5) 0.09463(3) 0.02043(18) Uani 1 1 d . U . . .
Si8 Si 0.87092(5) 0.59440(5) 0.13118(4) 0.02245(18) Uani 1 1 d . U . . .
N3 N 0.90155(14) 0.84114(14) 0.21060(10) 0.0186(5) Uani 1 1 d . U . . .
N4 N 0.80568(14) 0.68024(14) 0.12479(10) 0.0193(5) Uani 1 1 d . U . . .
C04F C 0.5635(2) 0.5923(2) 0.09647(16) 0.0416(9) Uani 1 1 d . U . . .
H04A H 0.527152 0.636264 0.087400 0.062 Uiso 1 1 calc GR . . . .
H04B H 0.533395 0.553314 0.116069 0.062 Uiso 1 1 calc GR . . . .
H04C H 0.586502 0.568765 0.065010 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.94836(19) 1.01340(17) 0.21212(13) 0.0236(7) Uani 1 1 d . U . . .
H37 H 0.945371 1.005606 0.250296 0.028 Uiso 1 1 calc R . . . .
C38 C 0.8654(2) 1.05187(19) 0.19720(14) 0.0294(7) Uani 1 1 d . U . . .
H38A H 0.822513 1.015476 0.205074 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.866169 1.064372 0.160328 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.855456 1.099816 0.216856 0.044 Uiso 1 1 calc GR . . . .
C39 C 1.0164(2) 1.07357(19) 0.20165(15) 0.0335(8) Uani 1 1 d . U . . .
H39A H 1.019182 1.086673 0.164881 0.050 Uiso 1 1 calc GR . . . .
H39B H 1.068165 1.050458 0.212120 0.050 Uiso 1 1 calc GR . . . .
H39C H 1.004189 1.121014 0.221422 0.050 Uiso 1 1 calc GR . . . .
C40 C 0.93397(18) 0.91687(18) 0.11131(12) 0.0222(6) Uani 1 1 d . U . . .
H40 H 0.875275 0.931560 0.112190 0.027 Uiso 1 1 calc R . . . .
C41 C 0.9772(2) 0.9833(2) 0.08015(14) 0.0311(8) Uani 1 1 d . U . . .
H41A H 1.035529 0.974116 0.081093 0.047 Uiso 1 1 calc GR . . . .
H41B H 0.962760 1.033945 0.095582 0.047 Uiso 1 1 calc GR . . . .
H41C H 0.960079 0.983319 0.044376 0.047 Uiso 1 1 calc GR . . . .
C42 C 0.9442(2) 0.84103(19) 0.07735(13) 0.0274(7) Uani 1 1 d . U . . .
H42A H 0.925534 0.795930 0.097185 0.041 Uiso 1 1 calc GR . . . .
H42B H 1.001040 0.832472 0.067500 0.041 Uiso 1 1 calc GR . . . .
H42C H 0.912425 0.847711 0.046331 0.041 Uiso 1 1 calc GR . . . .
C43 C 1.08073(18) 0.88552(19) 0.18614(13) 0.0246(7) Uani 1 1 d . U . . .
H43 H 1.107941 0.928733 0.167182 0.030 Uiso 1 1 calc R . . . .
C44 C 1.1126(2) 0.8866(2) 0.24227(15) 0.0341(8) Uani 1 1 d . U . . .
H44A H 1.089524 0.843868 0.262392 0.051 Uiso 1 1 calc GR . . . .
H44B H 1.096978 0.936515 0.258306 0.051 Uiso 1 1 calc GR . . . .
H44C H 1.171387 0.880245 0.241223 0.051 Uiso 1 1 calc GR . . . .
C45 C 1.1105(2) 0.8088(2) 0.15912(16) 0.0355(8) Uani 1 1 d . U . . .
H45A H 1.097077 0.811549 0.122666 0.053 Uiso 1 1 calc GR . . . .
H45B H 1.084308 0.764285 0.175490 0.053 Uiso 1 1 calc GR . . . .
H45C H 1.168918 0.802284 0.162197 0.053 Uiso 1 1 calc GR . . . .
C46 C 0.74664(18) 0.80275(18) 0.25424(12) 0.0218(6) Uani 1 1 d . U . . .
H46 H 0.748446 0.762587 0.226594 0.026 Uiso 1 1 calc R . . . .
C47 C 0.70157(19) 0.87684(19) 0.23093(14) 0.0277(7) Uani 1 1 d . U . . .
H47A H 0.731508 0.895209 0.200445 0.042 Uiso 1 1 calc GR . . . .
H47B H 0.697788 0.918223 0.256646 0.042 Uiso 1 1 calc GR . . . .
H47C H 0.647408 0.863131 0.221209 0.042 Uiso 1 1 calc GR . . . .
C48 C 0.6927(2) 0.7688(2) 0.29932(15) 0.0360(8) Uani 1 1 d . U . . .
H48A H 0.692334 0.804148 0.328693 0.054 Uiso 1 1 calc GR . . . .
H48B H 0.714579 0.717439 0.309720 0.054 Uiso 1 1 calc GR . . . .
H48C H 0.637705 0.763822 0.287569 0.054 Uiso 1 1 calc GR . . . .
C49 C 0.8612(2) 0.8907(2) 0.32779(15) 0.0356(8) Uani 1 1 d . U . . .
H49 H 0.837131 0.860137 0.356951 0.043 Uiso 1 1 calc R . . . .
C50 C 0.8113(3) 0.9663(2) 0.32929(17) 0.0482(10) Uani 1 1 d . U . . .
H50A H 0.754105 0.954631 0.329805 0.072 Uiso 1 1 calc GR . . . .
H50B H 0.824189 0.997911 0.298752 0.072 Uiso 1 1 calc GR . . . .
H50C H 0.823459 0.995142 0.360293 0.072 Uiso 1 1 calc GR . . . .
C51 C 0.9480(2) 0.9044(2) 0.34666(15) 0.0387(9) Uani 1 1 d . U . . .
H51A H 0.975205 0.940018 0.322745 0.058 Uiso 1 1 calc GR . . . .
H51B H 0.978343 0.854514 0.348036 0.058 Uiso 1 1 calc GR . . . .
H51C H 0.944746 0.927376 0.381029 0.058 Uiso 1 1 calc GR . . . .
C52 C 0.89869(19) 0.71876(19) 0.29771(13) 0.0266(7) Uani 1 1 d . U . . .
H52 H 0.868262 0.679294 0.278816 0.032 Uiso 1 1 calc R . . . .
C53 C 0.8803(2) 0.7012(2) 0.35613(14) 0.0377(9) Uani 1 1 d . U . . .
H53A H 0.915446 0.731668 0.377235 0.057 Uiso 1 1 calc GR . . . .
H53B H 0.889995 0.645507 0.363167 0.057 Uiso 1 1 calc GR . . . .
H53C H 0.824018 0.715614 0.364452 0.057 Uiso 1 1 calc GR . . . .
C54 C 0.9890(2) 0.6984(2) 0.28473(16) 0.0376(9) Uani 1 1 d . U . . .
H54A H 1.023010 0.729943 0.305936 0.056 Uiso 1 1 calc GR . . . .
H54B H 1.000456 0.709658 0.248278 0.056 Uiso 1 1 calc GR . . . .
H54C H 1.000378 0.642966 0.291809 0.056 Uiso 1 1 calc GR . . . .
C55 C 0.67398(18) 0.79641(18) 0.10502(13) 0.0234(7) Uani 1 1 d . U . . .
H55 H 0.681448 0.807428 0.142248 0.028 Uiso 1 1 calc R . . . .
C56 C 0.7201(2) 0.86139(19) 0.07388(14) 0.0296(8) Uani 1 1 d . U . . .
H56A H 0.777891 0.848266 0.073115 0.044 Uiso 1 1 calc GR . . . .
H56B H 0.710337 0.911898 0.090570 0.044 Uiso 1 1 calc GR . . . .
H56C H 0.700737 0.864321 0.038631 0.044 Uiso 1 1 calc GR . . . .
C57 C 0.5817(2) 0.8109(2) 0.09515(16) 0.0348(8) Uani 1 1 d . U . . .
H57A H 0.550786 0.771758 0.114093 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.572039 0.806797 0.058279 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.564726 0.863132 0.106941 0.052 Uiso 1 1 calc GR . . . .
C58 C 0.6412(2) 0.6951(2) -0.00912(15) 0.0394(9) Uani 1 1 d . U . . .
H58A H 0.641277 0.752168 -0.011637 0.059 Uiso 1 1 calc GR . . . .
H58B H 0.591957 0.679149 0.008907 0.059 Uiso 1 1 calc GR . . . .
H58C H 0.643655 0.673032 -0.043745 0.059 Uiso 1 1 calc GR . . . .
C59 C 0.7948(2) 0.6928(2) -0.00661(14) 0.0384(9) Uani 1 1 d . U . . .
H59A H 0.842200 0.671518 0.010941 0.058 Uiso 1 1 calc GR . . . .
H59B H 0.794925 0.749926 -0.006300 0.058 Uiso 1 1 calc GR . . . .
H59C H 0.795972 0.674766 -0.042255 0.058 Uiso 1 1 calc GR . . . .
C60 C 0.7170(2) 0.6644(2) 0.02176(13) 0.0292(7) Uani 1 1 d . U . . .
H60 H 0.718506 0.606250 0.018895 0.035 Uiso 1 1 calc R . . . .
C61 C 0.6330(2) 0.6224(2) 0.13011(14) 0.0296(7) Uani 1 1 d . U . . .
H61 H 0.664290 0.574205 0.140573 0.036 Uiso 1 1 calc R . . . .
C63 C 0.5964(2) 0.6565(2) 0.18173(15) 0.0388(9) Uani 1 1 d . U . . .
H63A H 0.639011 0.679888 0.201136 0.058 Uiso 1 1 calc GR . . . .
H63B H 0.572618 0.614568 0.202247 0.058 Uiso 1 1 calc GR . . . .
H63C H 0.554870 0.696508 0.174020 0.058 Uiso 1 1 calc GR . . . .
C64 C 0.9794(2) 0.6322(2) 0.12113(15) 0.0317(8) Uani 1 1 d . U . . .
H64 H 0.977781 0.684611 0.137668 0.038 Uiso 1 1 calc R . . . .
C65 C 1.0045(2) 0.6483(2) 0.06366(16) 0.0391(9) Uani 1 1 d . U . . .
H65A H 0.962026 0.679697 0.047090 0.059 Uiso 1 1 calc GR . . . .
H65B H 1.012605 0.598655 0.045664 0.059 Uiso 1 1 calc GR . . . .
H65C H 1.054624 0.676696 0.062256 0.059 Uiso 1 1 calc GR . . . .
C66 C 1.0488(2) 0.5852(2) 0.14825(18) 0.0465(10) Uani 1 1 d . U . . .
H66A H 1.035967 0.580603 0.185125 0.070 Uiso 1 1 calc GR . . . .
H66B H 1.099202 0.612547 0.143231 0.070 Uiso 1 1 calc GR . . . .
H66C H 1.054803 0.533009 0.133365 0.070 Uiso 1 1 calc GR . . . .
C67 C 0.8644(2) 0.55559(19) 0.20109(13) 0.0287(7) Uani 1 1 d . U . . .
H67 H 0.896805 0.592229 0.221071 0.034 Uiso 1 1 calc R . . . .
C68 C 0.7793(2) 0.5597(2) 0.22768(14) 0.0349(8) Uani 1 1 d . U . . .
H68A H 0.745339 0.521037 0.212429 0.052 Uiso 1 1 calc GR . . . .
H68B H 0.754884 0.612009 0.222764 0.052 Uiso 1 1 calc GR . . . .
H68C H 0.784096 0.548715 0.264551 0.052 Uiso 1 1 calc GR . . . .
C69 C 0.9037(3) 0.4728(2) 0.21216(16) 0.0455(10) Uani 1 1 d . U . . .
H69A H 0.957632 0.469265 0.196137 0.068 Uiso 1 1 calc GR . . . .
H69B H 0.870456 0.432679 0.197874 0.068 Uiso 1 1 calc GR . . . .
H69C H 0.907523 0.464682 0.249394 0.068 Uiso 1 1 calc GR . . . .
C70 C 0.8528(2) 0.51309(19) 0.08122(14) 0.0327(8) Uani 1 1 d . U . . .
H70 H 0.846867 0.539790 0.047066 0.039 Uiso 1 1 calc R . . . .
C71 C 0.9265(3) 0.4534(2) 0.07551(17) 0.0446(10) Uani 1 1 d . U . . .
H71A H 0.933966 0.425197 0.108119 0.067 Uiso 1 1 calc GR . . . .
H71B H 0.975138 0.481633 0.066504 0.067 Uiso 1 1 calc GR . . . .
H71C H 0.916201 0.416123 0.048345 0.067 Uiso 1 1 calc GR . . . .
C72 C 0.7748(2) 0.4649(2) 0.09095(16) 0.0413(9) Uani 1 1 d . U . . .
H72A H 0.774601 0.421753 0.066551 0.062 Uiso 1 1 calc GR . . . .
H72B H 0.727081 0.498951 0.086187 0.062 Uiso 1 1 calc GR . . . .
H72C H 0.774334 0.443916 0.126169 0.062 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.77873(7) 0.38190(10) 0.76363(5) 0.0749(4) Uani 1 1 d D U . . .
Cl2 Cl 0.62580(7) 0.37555(8) 0.82409(5) 0.0649(3) Uani 1 1 d D U . . .
C123 C 0.7221(2) 0.3297(3) 0.81065(16) 0.0520(11) Uani 1 1 d D U . . .
H12H H 0.752591 0.325736 0.842807 0.062 Uiso 1 1 calc R . . . .
H12I H 0.714585 0.276086 0.798312 0.062 Uiso 1 1 calc R . . . .
Cl3 Cl 0.88998(8) 0.17805(8) 0.33176(6) 0.0761(4) Uani 1 1 d D U . . .
C124 C 0.8960(2) 0.2726(3) 0.30457(19) 0.0638(13) Uani 1 1 d D U . . .
H12D H 0.880354 0.311623 0.331097 0.077 Uiso 0.41(4) 1 calc R . P A 1
H12E H 0.857440 0.278300 0.276338 0.077 Uiso 0.41(4) 1 calc R . P A 1
H12F H 0.871649 0.272571 0.270255 0.077 Uiso 0.59(4) 1 calc R . P A 2
H12G H 0.863485 0.309347 0.326384 0.077 Uiso 0.59(4) 1 calc R . P A 2
Cl4B Cl 0.9937(4) 0.2918(6) 0.2802(3) 0.053(2) Uani 0.41(4) 1 d D U P A 1
Cl4A Cl 0.9933(3) 0.3073(8) 0.2977(11) 0.094(3) Uani 0.59(4) 1 d D U P A 2
F00F F 0.55614(10) 0.27056(10) 0.05963(7) 0.0272(4) Uani 1 1 d . U . . .
F00H F 0.79316(11) 0.01665(10) 0.03224(7) 0.0273(4) Uani 1 1 d . U . . .
F00L F 0.76516(12) 0.42053(11) -0.07395(8) 0.0345(5) Uani 1 1 d . U . . .
F00M F 0.71327(10) 0.07376(11) 0.12861(7) 0.0278(4) Uani 1 1 d . U . . .
F00O F 0.79788(10) 0.26945(10) -0.04785(7) 0.0280(4) Uani 1 1 d . U . . .
F00P F 0.62776(12) 0.49844(10) -0.03485(8) 0.0348(5) Uani 1 1 d . U . . .
F00Q F 0.59197(12) -0.00763(11) 0.16915(8) 0.0350(5) Uani 1 1 d . U . . .
F00S F 0.69687(11) 0.24151(11) 0.12586(7) 0.0299(4) Uani 1 1 d . U . . .
F00T F 0.54822(11) 0.14722(11) -0.01518(7) 0.0294(4) Uani 1 1 d . U . . .
F00U F 0.89393(10) 0.14399(11) 0.00018(8) 0.0289(4) Uani 1 1 d . U . . .
F00Y F 0.42547(11) 0.06563(12) 0.02742(8) 0.0354(5) Uani 1 1 d . U . . .
F00Z F 0.70373(12) 0.08232(12) -0.16662(8) 0.0369(5) Uani 1 1 d . U . . .
F01C F 1.01194(11) 0.19557(13) 0.05827(9) 0.0420(5) Uani 1 1 d . U . . .
F01D F 0.44628(11) -0.01409(11) 0.12060(9) 0.0377(5) Uani 1 1 d . U . . .
F01E F 0.97731(13) 0.26884(12) 0.15160(9) 0.0462(6) Uani 1 1 d . U . . .
F01J F 0.81730(13) 0.28852(12) 0.18472(8) 0.0415(5) Uani 1 1 d . U . . .
F01K F 0.77999(13) -0.06009(12) -0.14322(9) 0.0429(5) Uani 1 1 d . U . . .
F011 F 0.67057(11) 0.18921(11) -0.09408(7) 0.0306(4) Uani 1 1 d . U . . .
F014 F 0.52503(11) 0.42022(10) 0.03252(8) 0.0320(4) Uani 1 1 d . U . . .
F019 F 0.82435(13) -0.09087(11) -0.04217(9) 0.0405(5) Uani 1 1 d . U . . .
C73 C 0.73193(17) 0.11022(17) -0.02648(12) 0.0205(6) Uani 1 1 d . U . . .
C74 C 0.70999(18) 0.12129(18) -0.07803(13) 0.0231(7) Uani 1 1 d . U . . .
C75 C 0.72592(19) 0.0666(2) -0.11727(13) 0.0274(7) Uani 1 1 d . U . . .
C76 C 0.7644(2) -0.00555(19) -0.10562(14) 0.0296(7) Uani 1 1 d . U . . .
C77 C 0.78663(19) -0.02066(18) -0.05491(14) 0.0278(7) Uani 1 1 d . U . . .
C78 C 0.76996(18) 0.03581(18) -0.01729(13) 0.0223(6) Uani 1 1 d . U . . .
C79 C 0.67825(17) 0.26034(17) 0.00608(12) 0.0197(6) Uani 1 1 d . U . . .
C80 C 0.72789(18) 0.30418(18) -0.02723(12) 0.0213(6) Uani 1 1 d . U . . .
C81 C 0.71287(19) 0.38247(18) -0.04152(13) 0.0248(7) Uani 1 1 d . U . . .
C82 C 0.64347(19) 0.42174(18) -0.02178(13) 0.0242(7) Uani 1 1 d . U . . .
C83 C 0.59244(18) 0.38206(18) 0.01181(13) 0.0230(7) Uani 1 1 d . U . . .
C84 C 0.61008(18) 0.30341(18) 0.02547(12) 0.0208(6) Uani 1 1 d . U . . .
C85 C 0.63639(17) 0.11858(17) 0.05506(12) 0.0194(6) Uani 1 1 d . U . . .
C86 C 0.56128(18) 0.11084(18) 0.03138(12) 0.0221(6) Uani 1 1 d . U . . .
C87 C 0.49742(18) 0.06839(18) 0.05229(14) 0.0250(7) Uani 1 1 d . U . . .
C88 C 0.50726(19) 0.02802(18) 0.09885(14) 0.0264(7) Uani 1 1 d . U . . .
C89 C 0.58084(19) 0.03154(18) 0.12340(13) 0.0243(7) Uani 1 1 d . U . . .
C90 C 0.64337(18) 0.07581(17) 0.10119(13) 0.0210(6) Uani 1 1 d . U . . .
C91 C 0.78801(18) 0.18813(17) 0.06039(12) 0.0198(6) Uani 1 1 d . U . . .
C92 C 0.87008(19) 0.17934(18) 0.04578(13) 0.0236(7) Uani 1 1 d . U . . .
C93 C 0.93366(19) 0.20580(19) 0.07542(14) 0.0292(7) Uani 1 1 d . U . . .
C94 C 0.9165(2) 0.24289(19) 0.12229(14) 0.0302(8) Uani 1 1 d . U . . .
C95 C 0.8359(2) 0.25312(18) 0.13877(13) 0.0274(7) Uani 1 1 d . U . . .
C96 C 0.77432(18) 0.22714(17) 0.10783(13) 0.0232(7) Uani 1 1 d . U . . .
B1 B 0.7086(2) 0.1689(2) 0.02361(14) 0.0196(7) Uani 1 1 d . U . . .
F00G F 0.69815(11) 0.49683(10) 0.54782(7) 0.0269(4) Uani 1 1 d . U . . .
F00I F 0.78531(10) 0.44014(11) 0.63839(7) 0.0292(4) Uani 1 1 d . U . . .
F00J F 0.60374(10) 0.36616(11) 0.51945(7) 0.0291(4) Uani 1 1 d . U . . .
F00K F 0.94462(11) 0.24522(10) 0.56320(7) 0.0286(4) Uani 1 1 d . U . . .
F00N F 0.95290(11) 0.36968(11) 0.49024(7) 0.0303(4) Uani 1 1 d . U . . .
F00R F 0.80717(11) 0.27166(11) 0.63640(7) 0.0298(4) Uani 1 1 d . U . . .
F00V F 0.70143(10) 0.25028(10) 0.46476(8) 0.0285(4) Uani 1 1 d . U . . .
F00W F 0.82767(11) 0.33625(11) 0.41573(7) 0.0303(4) Uani 1 1 d . U . . .
F00X F 0.48901(11) 0.31395(12) 0.58429(9) 0.0394(5) Uani 1 1 d . U . . .
F01A F 0.90839(12) 0.51537(12) 0.67761(9) 0.0409(5) Uani 1 1 d . U . . .
F01B F 0.68945(13) 0.22295(12) 0.70235(8) 0.0392(5) Uani 1 1 d . U . . .
F01F F 0.70535(12) 0.58223(12) 0.37251(8) 0.0378(5) Uani 1 1 d . U . . .
F01L F 0.52840(12) 0.24384(12) 0.67779(9) 0.0402(5) Uani 1 1 d . U . . .
F010 F 0.74495(11) 0.10735(11) 0.42661(8) 0.0354(5) Uani 1 1 d . U . . .
F012 F 0.98421(11) 0.10378(11) 0.52494(8) 0.0335(5) Uani 1 1 d . U . . .
F013 F 0.78789(11) 0.44421(12) 0.34492(7) 0.0331(4) Uani 1 1 d . U . . .
F015 F 1.07708(11) 0.44393(12) 0.53183(8) 0.0371(5) Uani 1 1 d . U . . .
F016 F 0.88822(12) 0.03344(11) 0.45462(8) 0.0369(5) Uani 1 1 d . U . . .
F017 F 0.65800(12) 0.60485(11) 0.47479(8) 0.0353(5) Uani 1 1 d . U . . .
F018 F 1.05572(12) 0.51988(13) 0.62539(9) 0.0440(5) Uani 1 1 d . U . . .
C98 C 0.85623(18) 0.43786(18) 0.60966(13) 0.0232(7) Uani 1 1 d . U . . .
C99 C 0.9196(2) 0.47886(18) 0.63094(14) 0.0272(7) Uani 1 1 d . U . . .
C100 C 0.99361(19) 0.48131(19) 0.60473(14) 0.0290(7) Uani 1 1 d . U . . .
C101 C 1.00390(18) 0.44291(19) 0.55759(14) 0.0262(7) Uani 1 1 d . U . . .
C102 C 0.93902(18) 0.40382(17) 0.53765(12) 0.0218(6) Uani 1 1 d . U . . .
C103 C 0.86337(18) 0.39668(17) 0.56288(12) 0.0208(6) Uani 1 1 d . U . . .
C105 C 0.89248(18) 0.21532(18) 0.52847(12) 0.0218(6) Uani 1 1 d . U . . .
C106 C 0.91500(18) 0.14130(19) 0.50935(13) 0.0241(7) Uani 1 1 d . U . . .
C107 C 0.86636(19) 0.10504(18) 0.47434(13) 0.0251(7) Uani 1 1 d . U . . .
C108 C 0.79404(19) 0.14289(19) 0.46017(13) 0.0241(7) Uani 1 1 d . U . . .
C109 C 0.77390(18) 0.21659(18) 0.48030(13) 0.0218(6) Uani 1 1 d . U . . .
C110 C 0.82181(18) 0.25862(18) 0.51396(12) 0.0204(6) Uani 1 1 d . U . . .
C111 C 0.76323(18) 0.40864(18) 0.48619(12) 0.0208(6) Uani 1 1 d . U . . .
C112 C 0.78439(18) 0.40112(18) 0.43357(13) 0.0242(7) Uani 1 1 d . U . . .
C113 C 0.76532(19) 0.4572(2) 0.39538(13) 0.0263(7) Uani 1 1 d . U . . .
C114 C 0.72317(19) 0.52656(19) 0.40912(13) 0.0267(7) Uani 1 1 d . U . . .
C115 C 0.70059(18) 0.53778(18) 0.46053(14) 0.0256(7) Uani 1 1 d . U . . .
C116 C 0.72124(18) 0.48059(18) 0.49747(13) 0.0225(7) Uani 1 1 d . U . . .
C117 C 0.71297(18) 0.32483(17) 0.57505(12) 0.0214(6) Uani 1 1 d . U . . .
C118 C 0.72857(19) 0.28590(18) 0.62235(13) 0.0233(7) Uani 1 1 d . U . . .
C119 C 0.6690(2) 0.25915(18) 0.65715(13) 0.0270(7) Uani 1 1 d . U . . .
C120 C 0.5875(2) 0.26917(18) 0.64461(14) 0.0285(7) Uani 1 1 d . U . . .
C121 C 0.56784(18) 0.30476(18) 0.59791(14) 0.0270(7) Uani 1 1 d . U . . .
C122 C 0.62965(18) 0.33160(18) 0.56458(13) 0.0229(7) Uani 1 1 d . U . . .
B2 B 0.7899(2) 0.3474(2) 0.53468(14) 0.0206(7) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tm1 N1 2.156(2) . ?
Tm1 N2 2.156(2) . ?
Tm1 C1 2.850(3) . ?
Tm1 C3 2.827(3) . ?
Tm1 C13 2.835(3) . ?
Tm1 C19 2.731(3) . ?
Tm1 C20 2.775(4) . ?
Si1 N1 1.734(2) . ?
Si1 C1 1.939(3) . ?
Si1 C4 1.891(3) . ?
Si1 C7 1.889(3) . ?
Si2 N1 1.736(3) . ?
Si2 C10 1.891(3) . ?
Si2 C13 1.933(3) . ?
Si2 C16 1.892(3) . ?
Si3 N2 1.753(3) . ?
Si3 C19 1.941(3) . ?
Si3 C22 1.891(4) . ?
Si3 C25 1.902(3) . ?
Si4 N2 1.772(3) . ?
Si4 C28 1.904(3) . ?
Si4 C31 1.895(3) . ?
Si4 C34 1.917(3) . ?
C1 C2 1.543(4) . ?
C1 C3 1.542(4) . ?
C4 C5 1.528(5) . ?
C4 C6 1.546(4) . ?
C7 C8 1.533(5) . ?
C7 C9 1.530(5) . ?
C10 C11 1.537(5) . ?
C10 C12 1.537(5) . ?
C13 C14 1.537(4) . ?
C13 C15 1.548(4) . ?
C16 C17 1.534(5) . ?
C16 C18 1.532(5) . ?
C19 C20 1.544(4) . ?
C19 C21 1.570(5) . ?
C22 C23 1.540(5) . ?
C22 C24 1.535(5) . ?
C25 C26 1.530(5) . ?
C25 C27 1.535(5) . ?
C28 C29 1.532(5) . ?
C28 C30 1.547(5) . ?
C31 C32 1.534(5) . ?
C31 C33 1.541(4) . ?
C34 C35 1.536(5) . ?
C34 C36 1.544(5) . ?
Tm2 N3 2.171(2) . ?
Tm2 N4 2.159(2) . ?
Tm2 C40 2.895(3) . ?
Tm2 C42 2.815(3) . ?
Tm2 C46 2.863(3) . ?
Tm2 C55 2.691(3) . ?
Tm2 C56 2.755(3) . ?
Si5 N3 1.734(2) . ?
Si5 C37 1.899(3) . ?
Si5 C40 1.929(3) . ?
Si5 C43 1.888(3) . ?
Si6 N3 1.728(3) . ?
Si6 C46 1.929(3) . ?
Si6 C49 1.886(3) . ?
Si6 C52 1.896(3) . ?
Si7 N4 1.748(2) . ?
Si7 C55 1.936(3) . ?
Si7 C60 1.897(3) . ?
Si7 C61 1.898(3) . ?
Si8 N4 1.771(2) . ?
Si8 C64 1.910(3) . ?
Si8 C67 1.891(3) . ?
Si8 C70 1.913(3) . ?
C04F C61 1.542(5) . ?
C37 C38 1.535(4) . ?
C37 C39 1.543(4) . ?
C40 C41 1.542(4) . ?
C40 C42 1.550(4) . ?
C43 C44 1.535(5) . ?
C43 C45 1.527(5) . ?
C46 C47 1.545(4) . ?
C46 C48 1.544(4) . ?
C49 C50 1.484(5) . ?
C49 C51 1.532(5) . ?
C52 C53 1.537(5) . ?
C52 C54 1.529(5) . ?
C55 C56 1.547(4) . ?
C55 C57 1.544(4) . ?
C58 C60 1.552(5) . ?
C59 C60 1.531(5) . ?
C61 C63 1.538(5) . ?
C64 C65 1.533(5) . ?
C64 C66 1.533(5) . ?
C67 C68 1.529(5) . ?
C67 C69 1.538(5) . ?
C70 C71 1.544(5) . ?
C70 C72 1.544(5) . ?
Cl1 C123 1.741(4) . ?
Cl2 C123 1.752(4) . ?
Cl3 C124 1.731(4) . ?
C124 Cl4B 1.733(6) . ?
C124 Cl4A 1.713(5) . ?
F00F C84 1.348(3) . ?
F00H C78 1.359(4) . ?
F00L C81 1.344(4) . ?
F00M C90 1.352(3) . ?
F00O C80 1.359(3) . ?
F00P C82 1.345(3) . ?
F00Q C89 1.345(4) . ?
F00S C96 1.347(4) . ?
F00T C86 1.347(4) . ?
F00U C92 1.352(4) . ?
F00Y C87 1.351(3) . ?
F00Z C75 1.338(4) . ?
F01C C93 1.344(4) . ?
F01D C88 1.344(4) . ?
F01E C94 1.344(4) . ?
F01J C95 1.342(4) . ?
F01K C76 1.346(4) . ?
F011 C74 1.355(4) . ?
F014 C83 1.351(4) . ?
F019 C77 1.352(4) . ?
C73 C74 1.379(4) . ?
C73 C78 1.396(4) . ?
C73 B1 1.649(5) . ?
C74 C75 1.379(5) . ?
C75 C76 1.379(5) . ?
C76 C77 1.369(5) . ?
C77 C78 1.372(5) . ?
C79 C80 1.382(4) . ?
C79 C84 1.388(4) . ?
C79 B1 1.658(4) . ?
C80 C81 1.376(4) . ?
C81 C82 1.377(5) . ?
C82 C83 1.363(5) . ?
C83 C84 1.385(4) . ?
C85 C86 1.391(4) . ?
C85 C90 1.376(4) . ?
C85 B1 1.657(4) . ?
C86 C87 1.375(4) . ?
C87 C88 1.370(5) . ?
C88 C89 1.371(4) . ?
C89 C90 1.388(4) . ?
C91 C92 1.383(4) . ?
C91 C96 1.390(5) . ?
C91 B1 1.661(4) . ?
C92 C93 1.387(4) . ?
C93 C94 1.371(5) . ?
C94 C95 1.375(5) . ?
C95 C96 1.378(4) . ?
F00G C116 1.355(4) . ?
F00I C98 1.352(4) . ?
F00J C122 1.353(4) . ?
F00K C105 1.356(3) . ?
F00N C102 1.353(4) . ?
F00R C118 1.353(3) . ?
F00V C109 1.359(3) . ?
F00W C112 1.354(4) . ?
F00X C121 1.344(4) . ?
F01A C99 1.349(4) . ?
F01B C119 1.341(4) . ?
F01F C114 1.344(4) . ?
F01L C120 1.342(4) . ?
F010 C108 1.345(3) . ?
F012 C106 1.341(3) . ?
F013 C113 1.346(4) . ?
F015 C101 1.347(4) . ?
F016 C107 1.342(4) . ?
F017 C115 1.351(4) . ?
F018 C100 1.343(4) . ?
C98 C99 1.387(4) . ?
C98 C103 1.385(5) . ?
C99 C100 1.366(5) . ?
C100 C101 1.373(5) . ?
C101 C102 1.376(4) . ?
C102 C103 1.384(4) . ?
C103 B2 1.662(4) . ?
C105 C106 1.375(4) . ?
C105 C110 1.397(4) . ?
C106 C107 1.371(4) . ?
C107 C108 1.375(4) . ?
C108 C109 1.372(4) . ?
C109 C110 1.390(4) . ?
C110 B2 1.651(4) . ?
C111 C112 1.381(5) . ?
C111 C116 1.397(4) . ?
C111 B2 1.656(4) . ?
C112 C113 1.381(5) . ?
C113 C114 1.376(5) . ?
C114 C115 1.364(5) . ?
C115 C116 1.377(4) . ?
C117 C118 1.390(4) . ?
C117 C122 1.392(4) . ?
C117 B2 1.653(5) . ?
C118 C119 1.381(5) . ?
C119 C120 1.380(5) . ?
C120 C121 1.366(5) . ?
C121 C122 1.385(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 Tm1 C1 68.05(9) . . ?
N1 Tm1 C3 86.86(9) . . ?
N1 Tm1 C13 67.81(9) . . ?
N1 Tm1 C19 153.20(10) . . ?
N1 Tm1 C20 142.26(10) . . ?
N2 Tm1 N1 125.49(9) . . ?
N2 Tm1 C1 128.32(9) . . ?
N2 Tm1 C3 96.86(9) . . ?
N2 Tm1 C13 103.72(9) . . ?
N2 Tm1 C19 72.43(10) . . ?
N2 Tm1 C20 92.08(10) . . ?
C3 Tm1 C1 31.52(9) . . ?
C3 Tm1 C13 153.61(9) . . ?
C13 Tm1 C1 125.03(9) . . ?
C19 Tm1 C1 119.20(9) . . ?
C19 Tm1 C3 112.45(10) . . ?
C19 Tm1 C13 89.66(10) . . ?
C19 Tm1 C20 32.56(9) . . ?
C20 Tm1 C1 86.64(9) . . ?
C20 Tm1 C3 84.87(10) . . ?
C20 Tm1 C13 110.36(10) . . ?
N1 Si1 C1 102.14(12) . . ?
N1 Si1 C4 113.02(13) . . ?
N1 Si1 C7 117.32(14) . . ?
C4 Si1 C1 106.48(14) . . ?
C7 Si1 C1 110.01(14) . . ?
C7 Si1 C4 107.30(15) . . ?
N1 Si2 C10 114.57(13) . . ?
N1 Si2 C13 101.32(13) . . ?
N1 Si2 C16 111.40(13) . . ?
C10 Si2 C13 108.95(15) . . ?
C10 Si2 C16 113.77(15) . . ?
C16 Si2 C13 105.65(14) . . ?
N2 Si3 C19 104.56(13) . . ?
N2 Si3 C22 112.79(15) . . ?
N2 Si3 C25 110.77(14) . . ?
C22 Si3 C19 108.72(17) . . ?
C22 Si3 C25 112.43(15) . . ?
C25 Si3 C19 107.08(15) . . ?
N2 Si4 C28 105.12(13) . . ?
N2 Si4 C31 110.18(13) . . ?
N2 Si4 C34 114.08(15) . . ?
C28 Si4 C34 108.60(16) . . ?
C31 Si4 C28 105.87(15) . . ?
C31 Si4 C34 112.39(15) . . ?
Si1 N1 Tm1 109.07(12) . . ?
Si1 N1 Si2 137.06(15) . . ?
Si2 N1 Tm1 108.01(11) . . ?
Si3 N2 Tm1 102.84(12) . . ?
Si3 N2 Si4 126.45(14) . . ?
Si4 N2 Tm1 130.70(13) . . ?
Si1 C1 Tm1 80.73(10) . . ?
C2 C1 Tm1 162.2(2) . . ?
C2 C1 Si1 114.0(2) . . ?
C3 C1 Tm1 73.42(16) . . ?
C3 C1 Si1 117.5(2) . . ?
C3 C1 C2 106.0(2) . . ?
C1 C3 Tm1 75.06(16) . . ?
C5 C4 Si1 112.7(2) . . ?
C5 C4 C6 109.3(3) . . ?
C6 C4 Si1 115.7(2) . . ?
C8 C7 Si1 112.4(2) . . ?
C9 C7 Si1 117.3(2) . . ?
C9 C7 C8 108.6(3) . . ?
C11 C10 Si2 116.7(2) . . ?
C11 C10 C12 109.4(3) . . ?
C12 C10 Si2 110.5(2) . . ?
Si2 C13 Tm1 80.57(10) . . ?
C14 C13 Tm1 82.80(18) . . ?
C14 C13 Si2 112.0(2) . . ?
C14 C13 C15 109.9(3) . . ?
C15 C13 Tm1 150.3(2) . . ?
C15 C13 Si2 116.3(2) . . ?
C17 C16 Si2 116.7(2) . . ?
C18 C16 Si2 113.3(2) . . ?
C18 C16 C17 109.9(3) . . ?
Si3 C19 Tm1 80.09(11) . . ?
C20 C19 Tm1 75.30(18) . . ?
C20 C19 Si3 118.1(2) . . ?
C20 C19 C21 105.9(3) . . ?
C21 C19 Tm1 160.4(3) . . ?
C21 C19 Si3 114.8(2) . . ?
C19 C20 Tm1 72.13(18) . . ?
C23 C22 Si3 114.8(2) . . ?
C24 C22 Si3 114.8(3) . . ?
C24 C22 C23 108.0(3) . . ?
C26 C25 Si3 116.1(2) . . ?
C26 C25 C27 109.7(3) . . ?
C27 C25 Si3 115.2(2) . . ?
C29 C28 Si4 114.8(2) . . ?
C29 C28 C30 109.1(3) . . ?
C30 C28 Si4 117.7(2) . . ?
C32 C31 Si4 116.2(2) . . ?
C32 C31 C33 108.5(3) . . ?
C33 C31 Si4 116.8(2) . . ?
C35 C34 Si4 116.6(2) . . ?
C35 C34 C36 108.5(3) . . ?
C36 C34 Si4 112.3(3) . . ?
N3 Tm2 C40 67.10(9) . . ?
N3 Tm2 C42 86.45(9) . . ?
N3 Tm2 C46 66.65(9) . . ?
N3 Tm2 C55 152.74(10) . . ?
N3 Tm2 C56 139.89(9) . . ?
N4 Tm2 N3 127.93(9) . . ?
N4 Tm2 C40 128.41(9) . . ?
N4 Tm2 C42 96.99(9) . . ?
N4 Tm2 C46 104.17(9) . . ?
N4 Tm2 C55 72.56(9) . . ?
N4 Tm2 C56 91.70(9) . . ?
C42 Tm2 C40 31.46(9) . . ?
C42 Tm2 C46 152.44(9) . . ?
C46 Tm2 C40 124.36(9) . . ?
C55 Tm2 C40 117.17(9) . . ?
C55 Tm2 C42 110.73(10) . . ?
C55 Tm2 C46 92.55(9) . . ?
C55 Tm2 C56 32.97(9) . . ?
C56 Tm2 C40 84.22(9) . . ?
C56 Tm2 C42 82.20(10) . . ?
C56 Tm2 C46 114.16(10) . . ?
N3 Si5 C37 112.36(13) . . ?
N3 Si5 C40 102.75(12) . . ?
N3 Si5 C43 116.85(13) . . ?
C37 Si5 C40 106.72(14) . . ?
C43 Si5 C37 107.68(14) . . ?
C43 Si5 C40 109.98(14) . . ?
N3 Si6 C46 101.01(13) . . ?
N3 Si6 C49 121.55(15) . . ?
N3 Si6 C52 112.19(14) . . ?
C49 Si6 C46 108.84(15) . . ?
C49 Si6 C52 106.77(17) . . ?
C52 Si6 C46 105.23(14) . . ?
N4 Si7 C55 103.83(12) . . ?
N4 Si7 C60 113.48(14) . . ?
N4 Si7 C61 111.25(14) . . ?
C60 Si7 C55 109.71(15) . . ?
C60 Si7 C61 111.28(15) . . ?
C61 Si7 C55 106.80(15) . . ?
N4 Si8 C64 104.83(13) . . ?
N4 Si8 C67 109.52(14) . . ?
N4 Si8 C70 114.29(14) . . ?
C64 Si8 C70 109.47(16) . . ?
C67 Si8 C64 106.07(15) . . ?
C67 Si8 C70 112.10(15) . . ?
Si5 N3 Tm2 109.67(12) . . ?
Si6 N3 Tm2 108.49(12) . . ?
Si6 N3 Si5 137.75(15) . . ?
Si7 N4 Tm2 102.57(11) . . ?
Si7 N4 Si8 127.07(14) . . ?
Si8 N4 Tm2 130.35(13) . . ?
C38 C37 Si5 113.1(2) . . ?
C38 C37 C39 109.2(3) . . ?
C39 C37 Si5 116.3(2) . . ?
Si5 C40 Tm2 80.48(10) . . ?
C41 C40 Tm2 165.5(2) . . ?
C41 C40 Si5 112.4(2) . . ?
C41 C40 C42 106.1(3) . . ?
C42 C40 Tm2 71.45(16) . . ?
C42 C40 Si5 118.2(2) . . ?
C40 C42 Tm2 77.09(17) . . ?
C44 C43 Si5 112.6(2) . . ?
C45 C43 Si5 116.1(2) . . ?
C45 C43 C44 109.7(3) . . ?
Si6 C46 Tm2 80.42(10) . . ?
C47 C46 Tm2 81.15(18) . . ?
C47 C46 Si6 114.6(2) . . ?
C48 C46 Tm2 153.8(2) . . ?
C48 C46 Si6 114.9(2) . . ?
C48 C46 C47 108.5(3) . . ?
C50 C49 Si6 123.0(3) . . ?
C50 C49 C51 110.2(3) . . ?
C51 C49 Si6 113.1(2) . . ?
C53 C52 Si6 116.3(2) . . ?
C54 C52 Si6 115.1(2) . . ?
C54 C52 C53 109.6(3) . . ?
Si7 C55 Tm2 80.99(10) . . ?
C56 C55 Tm2 75.79(16) . . ?
C56 C55 Si7 117.5(2) . . ?
C57 C55 Tm2 160.5(2) . . ?
C57 C55 Si7 113.0(2) . . ?
C57 C55 C56 107.0(3) . . ?
C55 C56 Tm2 71.24(16) . . ?
C58 C60 Si7 114.2(3) . . ?
C59 C60 Si7 114.6(2) . . ?
C59 C60 C58 108.7(3) . . ?
C04F C61 Si7 115.9(2) . . ?
C63 C61 Si7 115.4(2) . . ?
C63 C61 C04F 109.5(3) . . ?
C65 C64 Si8 114.5(2) . . ?
C66 C64 Si8 117.1(3) . . ?
C66 C64 C65 109.5(3) . . ?
C68 C67 Si8 116.0(2) . . ?
C68 C67 C69 108.2(3) . . ?
C69 C67 Si8 117.3(3) . . ?
C71 C70 Si8 112.5(2) . . ?
C71 C70 C72 107.8(3) . . ?
C72 C70 Si8 115.8(3) . . ?
Cl1 C123 Cl2 112.3(2) . . ?
Cl3 C124 Cl4B 112.4(4) . . ?
Cl4A C124 Cl3 115.0(3) . . ?
C74 C73 C78 112.8(3) . . ?
C74 C73 B1 127.4(3) . . ?
C78 C73 B1 119.3(3) . . ?
F011 C74 C73 121.3(3) . . ?
F011 C74 C75 114.4(3) . . ?
C75 C74 C73 124.4(3) . . ?
F00Z C75 C74 120.8(3) . . ?
F00Z C75 C76 119.4(3) . . ?
C74 C75 C76 119.8(3) . . ?
F01K C76 C75 120.8(3) . . ?
F01K C76 C77 120.6(3) . . ?
C77 C76 C75 118.6(3) . . ?
F019 C77 C76 120.1(3) . . ?
F019 C77 C78 120.5(3) . . ?
C76 C77 C78 119.5(3) . . ?
F00H C78 C73 118.8(3) . . ?
F00H C78 C77 116.3(3) . . ?
C77 C78 C73 124.9(3) . . ?
C80 C79 C84 113.4(3) . . ?
C80 C79 B1 119.4(3) . . ?
C84 C79 B1 126.9(3) . . ?
F00O C80 C79 119.2(3) . . ?
F00O C80 C81 115.7(3) . . ?
C81 C80 C79 125.1(3) . . ?
F00L C81 C80 120.9(3) . . ?
F00L C81 C82 120.2(3) . . ?
C80 C81 C82 119.0(3) . . ?
F00P C82 C81 120.1(3) . . ?
F00P C82 C83 121.1(3) . . ?
C83 C82 C81 118.9(3) . . ?
F014 C83 C82 119.7(3) . . ?
F014 C83 C84 120.0(3) . . ?
C82 C83 C84 120.4(3) . . ?
F00F C84 C79 121.4(3) . . ?
F00F C84 C83 115.3(3) . . ?
C83 C84 C79 123.4(3) . . ?
C86 C85 B1 118.7(3) . . ?
C90 C85 C86 113.5(3) . . ?
C90 C85 B1 127.5(3) . . ?
F00T C86 C85 119.1(3) . . ?
F00T C86 C87 116.3(3) . . ?
C87 C86 C85 124.6(3) . . ?
F00Y C87 C86 120.9(3) . . ?
F00Y C87 C88 119.7(3) . . ?
C88 C87 C86 119.4(3) . . ?
F01D C88 C87 121.2(3) . . ?
F01D C88 C89 120.1(3) . . ?
C87 C88 C89 118.7(3) . . ?
F00Q C89 C88 119.8(3) . . ?
F00Q C89 C90 120.2(3) . . ?
C88 C89 C90 120.0(3) . . ?
F00M C90 C85 121.7(3) . . ?
F00M C90 C89 114.5(3) . . ?
C85 C90 C89 123.8(3) . . ?
C92 C91 C96 113.7(3) . . ?
C92 C91 B1 126.4(3) . . ?
C96 C91 B1 119.3(3) . . ?
F00U C92 C91 121.3(3) . . ?
F00U C92 C93 114.8(3) . . ?
C91 C92 C93 123.9(3) . . ?
F01C C93 C92 120.3(3) . . ?
F01C C93 C94 119.9(3) . . ?
C94 C93 C92 119.8(3) . . ?
F01E C94 C93 120.7(3) . . ?
F01E C94 C95 120.6(3) . . ?
C93 C94 C95 118.7(3) . . ?
F01J C95 C94 120.1(3) . . ?
F01J C95 C96 120.2(3) . . ?
C94 C95 C96 119.8(3) . . ?
F00S C96 C91 119.7(3) . . ?
F00S C96 C95 116.3(3) . . ?
C95 C96 C91 124.0(3) . . ?
C73 B1 C79 113.7(3) . . ?
C73 B1 C85 101.8(2) . . ?
C73 B1 C91 113.9(2) . . ?
C79 B1 C91 100.7(2) . . ?
C85 B1 C79 113.6(2) . . ?
C85 B1 C91 113.7(3) . . ?
F00I C98 C99 114.9(3) . . ?
F00I C98 C103 121.3(3) . . ?
C103 C98 C99 123.8(3) . . ?
F01A C99 C98 120.1(3) . . ?
F01A C99 C100 120.2(3) . . ?
C100 C99 C98 119.7(3) . . ?
F018 C100 C99 120.1(3) . . ?
F018 C100 C101 120.7(3) . . ?
C99 C100 C101 119.2(3) . . ?
F015 C101 C100 119.6(3) . . ?
F015 C101 C102 121.2(3) . . ?
C100 C101 C102 119.1(3) . . ?
F00N C102 C101 115.8(3) . . ?
F00N C102 C103 119.5(3) . . ?
C101 C102 C103 124.7(3) . . ?
C98 C103 B2 126.4(3) . . ?
C102 C103 C98 113.4(3) . . ?
C102 C103 B2 120.1(3) . . ?
F00K C105 C106 115.1(3) . . ?
F00K C105 C110 120.8(3) . . ?
C106 C105 C110 124.1(3) . . ?
F012 C106 C105 120.5(3) . . ?
F012 C106 C107 119.4(3) . . ?
C107 C106 C105 120.1(3) . . ?
F016 C107 C106 120.8(3) . . ?
F016 C107 C108 120.4(3) . . ?
C106 C107 C108 118.8(3) . . ?
F010 C108 C107 119.5(3) . . ?
F010 C108 C109 121.4(3) . . ?
C109 C108 C107 119.1(3) . . ?
F00V C109 C108 115.9(3) . . ?
F00V C109 C110 118.8(3) . . ?
C108 C109 C110 125.3(3) . . ?
C105 C110 B2 127.5(3) . . ?
C109 C110 C105 112.5(3) . . ?
C109 C110 B2 120.0(3) . . ?
C112 C111 C116 112.8(3) . . ?
C112 C111 B2 127.1(3) . . ?
C116 C111 B2 119.8(3) . . ?
F00W C112 C111 121.0(3) . . ?
F00W C112 C113 114.6(3) . . ?
C113 C112 C111 124.5(3) . . ?
F013 C113 C112 120.2(3) . . ?
F013 C113 C114 120.1(3) . . ?
C114 C113 C112 119.7(3) . . ?
F01F C114 C113 120.4(3) . . ?
F01F C114 C115 120.9(3) . . ?
C115 C114 C113 118.7(3) . . ?
F017 C115 C114 119.7(3) . . ?
F017 C115 C116 120.5(3) . . ?
C114 C115 C116 119.7(3) . . ?
F00G C116 C111 119.3(3) . . ?
F00G C116 C115 116.2(3) . . ?
C115 C116 C111 124.5(3) . . ?
C118 C117 C122 112.9(3) . . ?
C118 C117 B2 120.0(3) . . ?
C122 C117 B2 126.7(3) . . ?
F00R C118 C117 119.3(3) . . ?
F00R C118 C119 115.9(3) . . ?
C119 C118 C117 124.8(3) . . ?
F01B C119 C118 120.9(3) . . ?
F01B C119 C120 119.9(3) . . ?
C120 C119 C118 119.2(3) . . ?
F01L C120 C119 120.3(3) . . ?
F01L C120 C121 120.6(3) . . ?
C121 C120 C119 119.1(3) . . ?
F00X C121 C120 120.3(3) . . ?
F00X C121 C122 120.0(3) . . ?
C120 C121 C122 119.7(3) . . ?
F00J C122 C117 120.6(3) . . ?
F00J C122 C121 115.0(3) . . ?
C121 C122 C117 124.4(3) . . ?
C110 B2 C103 112.8(2) . . ?
C110 B2 C111 112.9(3) . . ?
C110 B2 C117 101.7(2) . . ?
C111 B2 C103 102.1(2) . . ?
C117 B2 C103 113.9(3) . . ?
C117 B2 C111 113.8(2) . . ?

_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 2.027
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# 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_xdpm73
_database_code_depnum_ccdc_archive 'CCDC 1880946'
loop_
_audit_author_name
_audit_author_address
'Hannah Nicholas'
;The University of Manchester
United Kingdom
;
_audit_update_record             
;
2018-11-23 deposited with the CCDC.	2019-09-18 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2018-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        '[Yb(Ntt)2(F)]'
_chemical_formula_moiety         'C36 H84 F N2 Si4 Yb'
_chemical_formula_sum            'C36 H84 F N2 Si4 Yb'
_chemical_formula_weight         849.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7293(3)
_cell_length_b                   11.1712(4)
_cell_length_c                   24.4919(8)
_cell_angle_alpha                84.182(3)
_cell_angle_beta                 80.590(3)
_cell_angle_gamma                68.517(3)
_cell_volume                     2190.28(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12784
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.3530
_cell_measurement_theta_min      1.8590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             898
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17168
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         1.830
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.71 258.71   1.00    8.00    --  100.00  73.87 -55.79  188
  2  ω     70.71 258.71   1.00    8.00    --  100.00  73.87 119.21  188
  3  φ   -171.08  30.04   1.00    8.00 124.98 100.50  73.87    --   201
  4  ω    -46.10 111.90   1.00    5.00    --  -25.00  73.87 164.21  158
  5  φ    -12.99 330.22   1.00    8.00-130.79 111.00  73.87    --   343
  6  ω     72.94 229.94   1.00    5.00    --   75.00  73.87-175.79  157
  7  ω    117.83 225.83   1.00    8.00    --  111.00  73.87  24.21  108
  8  ω    -63.01  48.99   1.00    5.00    --  -35.00  73.87 -65.79  112
  9  φ    167.02 299.18   1.00    8.00 169.21 112.00  73.87    --   132
 10  φ    110.67 210.73   1.00    8.00 159.16 110.00  73.87    --   100
 11  ω    122.67 227.67   1.00    8.00    --  112.00  73.87  -5.79  105
 12  ω     75.90 160.90   1.00    8.00    --  105.00  73.87-110.79   85
 13  ω     27.14 129.11   1.00    5.00    --  -24.50  73.87  61.71  102
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1207372000
_diffrn_orient_matrix_UB_12      0.0008768000
_diffrn_orient_matrix_UB_13      -0.0395451000
_diffrn_orient_matrix_UB_21      0.1231654000
_diffrn_orient_matrix_UB_22      0.0180657000
_diffrn_orient_matrix_UB_23      -0.0499814000
_diffrn_orient_matrix_UB_31      0.0831133000
_diffrn_orient_matrix_UB_32      -0.1472470000
_diffrn_orient_matrix_UB_33      -0.0034594000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7366
_reflns_number_total             7685
_reflns_odcompleteness_completeness 90.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.97
_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  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.433
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.047
_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)+(0.0598P)²+3.1881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0937
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a 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)
2.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
Yb1 Yb 0.53899(2) 0.31458(2) 0.74480(2) 0.01640(7) Uani 1 1 d . . . . .
Si1 Si 0.78466(11) 0.09457(8) 0.64336(4) 0.01856(18) Uani 1 1 d . . . . .
Si2 Si 0.73812(10) 0.38247(8) 0.62909(3) 0.01518(17) Uani 1 1 d . . . . .
Si3 Si 0.68257(10) 0.18804(8) 0.86634(3) 0.01498(17) Uani 1 1 d . . . . .
Si4 Si 0.43165(10) 0.47573(8) 0.85872(3) 0.01455(17) Uani 1 1 d . . . . .
F1 F 0.3376(3) 0.2755(2) 0.74021(9) 0.0296(5) Uani 1 1 d . . . . .
N1 N 0.7096(3) 0.2508(3) 0.66668(11) 0.0161(5) Uani 1 1 d . . . . .
N2 N 0.5545(3) 0.3263(2) 0.83420(11) 0.0153(5) Uani 1 1 d . . . . .
C1 C 0.6749(5) 0.0852(3) 0.58308(15) 0.0275(8) Uani 1 1 d . . . . .
H1 H 0.722423 0.125416 0.550673 0.033 Uiso 1 1 calc R . . . .
C2 C 0.7041(6) -0.0525(4) 0.56703(18) 0.0395(10) Uani 1 1 d . . . . .
H2A H 0.821196 -0.101455 0.561976 0.059 Uiso 1 1 calc GR . . . .
H2B H 0.660026 -0.048294 0.533166 0.059 Uiso 1 1 calc GR . . . .
H2C H 0.649377 -0.093259 0.595967 0.059 Uiso 1 1 calc GR . . . .
C3 C 0.4885(5) 0.1634(4) 0.59128(19) 0.0364(9) Uani 1 1 d . . . . .
H3A H 0.434142 0.123688 0.620826 0.055 Uiso 1 1 calc GR . . . .
H3B H 0.443552 0.166042 0.557728 0.055 Uiso 1 1 calc GR . . . .
H3C H 0.470632 0.249433 0.600437 0.055 Uiso 1 1 calc GR . . . .
C4 C 1.0198(5) 0.0487(4) 0.62049(15) 0.0264(7) Uani 1 1 d . . . . .
H4 H 1.031479 0.124812 0.599246 0.032 Uiso 1 1 calc R . . . .
C5 C 1.1090(6) -0.0627(4) 0.58132(18) 0.0414(10) Uani 1 1 d . . . . .
H5A H 1.100092 -0.140892 0.599135 0.062 Uiso 1 1 calc GR . . . .
H5B H 1.224143 -0.072497 0.572415 0.062 Uiso 1 1 calc GR . . . .
H5C H 1.058594 -0.044181 0.547944 0.062 Uiso 1 1 calc GR . . . .
C6 C 1.1135(5) 0.0332(4) 0.66985(17) 0.0323(8) Uani 1 1 d . . . . .
H6A H 1.062179 0.108042 0.691635 0.049 Uiso 1 1 calc GR . . . .
H6B H 1.226952 0.023661 0.656697 0.049 Uiso 1 1 calc GR . . . .
H6C H 1.110065 -0.041686 0.692224 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.7550(5) -0.0234(4) 0.70259(15) 0.0256(7) Uani 1 1 d . . . . .
H7 H 0.782232 0.003703 0.735441 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8715(5) -0.1644(4) 0.69484(18) 0.0358(9) Uani 1 1 d . . . . .
H8A H 0.854689 -0.194027 0.661619 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.847451 -0.217124 0.726051 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.984857 -0.169996 0.692008 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.5769(5) -0.0220(4) 0.71758(16) 0.0309(8) Uani 1 1 d . . . . .
H9A H 0.500830 0.065396 0.719906 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.566786 -0.067318 0.752657 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.551391 -0.063262 0.689559 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.7139(4) 0.3952(3) 0.55235(14) 0.0219(7) Uani 1 1 d . . . . .
H10 H 0.625943 0.362070 0.549601 0.026 Uiso 1 1 calc R . . . .
C11 C 0.8704(5) 0.3119(4) 0.51568(14) 0.0290(8) Uani 1 1 d . . . . .
H11A H 0.959348 0.342752 0.516163 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.847036 0.317016 0.478374 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.902381 0.223982 0.529664 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.6590(5) 0.5330(4) 0.52645(15) 0.0282(8) Uani 1 1 d . . . . .
H12A H 0.550450 0.582341 0.544184 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.655816 0.530440 0.487609 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.736526 0.572422 0.531399 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.9449(4) 0.3937(3) 0.63698(14) 0.0210(7) Uani 1 1 d . . . . .
H13 H 1.029326 0.310300 0.626494 0.025 Uiso 1 1 calc R . . . .
C14 C 0.9988(5) 0.4956(4) 0.60065(16) 0.0288(8) Uani 1 1 d . . . . .
H14A H 1.002457 0.481853 0.562317 0.043 Uiso 1 1 calc GR . . . .
H14B H 1.107095 0.488661 0.607410 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.920675 0.579847 0.609497 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.9558(5) 0.4067(4) 0.69763(15) 0.0280(8) Uani 1 1 d . . . . .
H15A H 0.890403 0.492949 0.708244 0.042 Uiso 1 1 calc GR . . . .
H15B H 1.069565 0.388090 0.702193 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.914422 0.347177 0.720538 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.5607(4) 0.5245(3) 0.66525(14) 0.0188(6) Uani 1 1 d . . . . .
H16 H 0.564492 0.504576 0.705013 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3879(4) 0.5295(3) 0.65572(15) 0.0243(7) Uani 1 1 d . . . . .
H17A H 0.375646 0.549591 0.617257 0.036 Uiso 1 1 calc GR . . . .
H17B H 0.303233 0.594645 0.677717 0.036 Uiso 1 1 calc GR . . . .
H17C H 0.377496 0.447415 0.666240 0.036 Uiso 1 1 calc GR . . . .
C18 C 0.5696(5) 0.6599(3) 0.65525(16) 0.0278(8) Uani 1 1 d . . . . .
H18A H 0.670036 0.659531 0.666520 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.475482 0.720006 0.676394 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.568836 0.684694 0.616574 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.6147(5) 0.0488(3) 0.85573(15) 0.0244(7) Uani 1 1 d . . . . .
H19 H 0.645223 0.033396 0.816056 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4263(5) 0.0779(4) 0.86714(17) 0.0326(8) Uani 1 1 d . . . . .
H20A H 0.389058 0.088630 0.906053 0.049 Uiso 1 1 calc GR . . . .
H20B H 0.402275 0.007791 0.855623 0.049 Uiso 1 1 calc GR . . . .
H20C H 0.369810 0.155584 0.846854 0.049 Uiso 1 1 calc GR . . . .
C21 C 0.7046(6) -0.0810(4) 0.88507(19) 0.0391(10) Uani 1 1 d . . . . .
H21A H 0.822115 -0.098696 0.879106 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.681970 -0.148315 0.870300 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.665613 -0.076993 0.924073 0.059 Uiso 1 1 calc GR . . . .
C22 C 0.8951(4) 0.1545(3) 0.82274(14) 0.0205(7) Uani 1 1 d . . . . .
H22 H 0.870626 0.173312 0.784481 0.025 Uiso 1 1 calc R . . . .
C23 C 1.0227(4) 0.0176(4) 0.82237(16) 0.0287(8) Uani 1 1 d . . . . .
H23A H 1.049073 -0.009955 0.859220 0.043 Uiso 1 1 calc GR . . . .
H23B H 1.121762 0.015861 0.798175 0.043 Uiso 1 1 calc GR . . . .
H23C H 0.977617 -0.039237 0.809499 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.9776(4) 0.2498(3) 0.83153(15) 0.0241(7) Uani 1 1 d . . . . .
H24A H 0.899066 0.336139 0.829061 0.036 Uiso 1 1 calc GR . . . .
H24B H 1.071697 0.239973 0.803558 0.036 Uiso 1 1 calc GR . . . .
H24C H 1.013534 0.232789 0.867451 0.036 Uiso 1 1 calc GR . . . .
C25 C 0.6943(4) 0.1986(3) 0.94279(14) 0.0214(7) Uani 1 1 d . . . . .
H25 H 0.684181 0.287156 0.947931 0.026 Uiso 1 1 calc R . . . .
C26 C 0.5549(5) 0.1720(4) 0.98336(15) 0.0284(8) Uani 1 1 d . . . . .
H26A H 0.449388 0.221531 0.971400 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.556614 0.195973 1.019743 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.571564 0.082050 0.984256 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.8606(5) 0.1101(4) 0.96114(16) 0.0327(8) Uani 1 1 d . . . . .
H27A H 0.879155 0.022446 0.954228 0.049 Uiso 1 1 calc GR . . . .
H27B H 0.857625 0.117966 1.000002 0.049 Uiso 1 1 calc GR . . . .
H27C H 0.949052 0.134473 0.940659 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.2861(4) 0.5591(3) 0.80385(14) 0.0199(7) Uani 1 1 d . . . . .
H28 H 0.350336 0.529565 0.767911 0.024 Uiso 1 1 calc R . . . .
C29 C 0.1317(5) 0.5215(4) 0.80942(18) 0.0340(9) Uani 1 1 d . . . . .
H29A H 0.164562 0.429376 0.812733 0.051 Uiso 1 1 calc GR . . . .
H29B H 0.076593 0.553257 0.777214 0.051 Uiso 1 1 calc GR . . . .
H29C H 0.057241 0.558192 0.841805 0.051 Uiso 1 1 calc GR . . . .
C30 C 0.2290(5) 0.7062(4) 0.79988(18) 0.0354(9) Uani 1 1 d . . . . .
H30A H 0.168868 0.739927 0.834778 0.053 Uiso 1 1 calc GR . . . .
H30B H 0.158205 0.739272 0.771538 0.053 Uiso 1 1 calc GR . . . .
H30C H 0.324216 0.731778 0.790839 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.3030(4) 0.4768(3) 0.92943(14) 0.0217(7) Uani 1 1 d . . . . .
H31 H 0.384045 0.434955 0.955158 0.026 Uiso 1 1 calc R . . . .
C32 C 0.1862(5) 0.4005(4) 0.93735(16) 0.0313(8) Uani 1 1 d . . . . .
H32A H 0.086221 0.450052 0.921948 0.047 Uiso 1 1 calc GR . . . .
H32B H 0.159166 0.382798 0.976175 0.047 Uiso 1 1 calc GR . . . .
H32C H 0.239895 0.320925 0.918916 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.2065(5) 0.6133(4) 0.95060(16) 0.0319(8) Uani 1 1 d . . . . .
H33A H 0.281366 0.659073 0.948697 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.157001 0.607187 0.988290 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.120931 0.658544 0.927987 0.048 Uiso 1 1 calc GR . . . .
C34 C 0.5492(4) 0.5869(3) 0.86423(13) 0.0190(6) Uani 1 1 d . . . . .
H34 H 0.464902 0.672054 0.872035 0.023 Uiso 1 1 calc R . . . .
C35 C 0.6562(5) 0.6037(3) 0.80968(15) 0.0248(7) Uani 1 1 d . . . . .
H35A H 0.739526 0.521946 0.799826 0.037 Uiso 1 1 calc GR . . . .
H35B H 0.708965 0.663130 0.814255 0.037 Uiso 1 1 calc GR . . . .
H35C H 0.587023 0.636405 0.780871 0.037 Uiso 1 1 calc GR . . . .
C36 C 0.6561(4) 0.5502(3) 0.91174(15) 0.0238(7) Uani 1 1 d . . . . .
H36A H 0.588461 0.542889 0.946076 0.036 Uiso 1 1 calc GR . . . .
H36B H 0.701761 0.615465 0.913971 0.036 Uiso 1 1 calc GR . . . .
H36C H 0.744866 0.469219 0.904802 0.036 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
Yb1 Si1 3.5282(9) . ?
Yb1 Si2 3.2477(8) . ?
Yb1 Si3 3.3910(9) . ?
Yb1 Si4 3.2910(8) . ?
Yb1 F1 1.983(2) . ?
Yb1 N1 2.226(3) . ?
Yb1 N2 2.235(3) . ?
Si1 N1 1.744(3) . ?
Si1 C1 1.917(4) . ?
Si1 C4 1.924(4) . ?
Si1 C7 1.910(4) . ?
Si2 N1 1.730(3) . ?
Si2 C10 1.911(3) . ?
Si2 C13 1.897(3) . ?
Si2 C16 1.933(3) . ?
Si3 N2 1.741(3) . ?
Si3 C19 1.909(3) . ?
Si3 C22 1.909(3) . ?
Si3 C25 1.909(3) . ?
Si4 N2 1.726(3) . ?
Si4 C28 1.930(3) . ?
Si4 C31 1.903(3) . ?
Si4 C34 1.905(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.545(5) . ?
C1 C3 1.529(6) . ?
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 1.537(5) . ?
C4 C6 1.529(5) . ?
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 1.541(6) . ?
C7 C9 1.533(5) . ?
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 1.542(5) . ?
C10 C12 1.538(5) . ?
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 1.536(5) . ?
C13 C15 1.529(5) . ?
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 1.543(5) . ?
C16 C18 1.535(4) . ?
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 1.538(5) . ?
C19 C21 1.541(5) . ?
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 1.527(5) . ?
C22 C24 1.535(5) . ?
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 1.538(5) . ?
C25 C27 1.536(5) . ?
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 1.535(5) . ?
C28 C30 1.530(5) . ?
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 1.530(5) . ?
C31 C33 1.543(5) . ?
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 1.537(5) . ?
C34 C36 1.540(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
Si2 Yb1 Si1 53.90(2) . . ?
Si2 Yb1 Si3 129.34(2) . . ?
Si2 Yb1 Si4 126.52(2) . . ?
Si3 Yb1 Si1 106.13(2) . . ?
Si4 Yb1 Si1 159.82(2) . . ?
Si4 Yb1 Si3 56.52(2) . . ?
F1 Yb1 Si1 92.99(6) . . ?
F1 Yb1 Si2 117.12(7) . . ?
F1 Yb1 Si3 109.15(7) . . ?
F1 Yb1 Si4 102.30(6) . . ?
F1 Yb1 N1 106.52(9) . . ?
F1 Yb1 N2 108.09(9) . . ?
N1 Yb1 Si1 23.89(7) . . ?
N1 Yb1 Si2 30.10(7) . . ?
N1 Yb1 Si3 117.87(7) . . ?
N1 Yb1 Si4 150.40(7) . . ?
N1 Yb1 N2 138.71(9) . . ?
N2 Yb1 Si1 132.77(7) . . ?
N2 Yb1 Si2 134.19(7) . . ?
N2 Yb1 Si3 27.36(7) . . ?
N2 Yb1 Si4 29.16(7) . . ?
N1 Si1 C1 110.72(15) . . ?
N1 Si1 C4 107.37(15) . . ?
N1 Si1 C7 110.19(14) . . ?
C1 Si1 Yb1 115.53(12) . . ?
C1 Si1 C4 110.81(17) . . ?
C4 Si1 Yb1 126.54(11) . . ?
C7 Si1 Yb1 80.28(11) . . ?
C7 Si1 C1 110.23(16) . . ?
C7 Si1 C4 107.43(17) . . ?
N1 Si2 C10 115.95(14) . . ?
N1 Si2 C13 111.34(14) . . ?
N1 Si2 C16 102.02(13) . . ?
C10 Si2 Yb1 136.16(11) . . ?
C10 Si2 C16 108.29(15) . . ?
C13 Si2 Yb1 113.58(11) . . ?
C13 Si2 C10 109.77(15) . . ?
C13 Si2 C16 109.00(15) . . ?
C16 Si2 Yb1 63.14(10) . . ?
N2 Si3 C19 107.98(15) . . ?
N2 Si3 C22 103.77(14) . . ?
N2 Si3 C25 116.21(14) . . ?
C19 Si3 Yb1 85.59(12) . . ?
C22 Si3 Yb1 83.50(11) . . ?
C22 Si3 C19 106.09(15) . . ?
C25 Si3 Yb1 152.37(11) . . ?
C25 Si3 C19 110.86(16) . . ?
C25 Si3 C22 111.26(15) . . ?
N2 Si4 C28 105.82(13) . . ?
N2 Si4 C31 116.25(14) . . ?
N2 Si4 C34 114.64(14) . . ?
C28 Si4 Yb1 67.86(10) . . ?
C31 Si4 Yb1 138.69(11) . . ?
C31 Si4 C28 109.55(15) . . ?
C31 Si4 C34 104.81(15) . . ?
C34 Si4 Yb1 115.77(10) . . ?
C34 Si4 C28 105.23(15) . . ?
Si1 N1 Yb1 124.99(14) . . ?
Si2 N1 Yb1 109.74(13) . . ?
Si2 N1 Si1 124.93(15) . . ?
Si3 N2 Yb1 116.48(13) . . ?
Si4 N2 Yb1 111.71(13) . . ?
Si4 N2 Si3 131.81(16) . . ?
Si1 C1 H1 106.0 . . ?
C2 C1 Si1 115.2(3) . . ?
C2 C1 H1 106.0 . . ?
C3 C1 Si1 113.2(3) . . ?
C3 C1 H1 106.0 . . ?
C3 C1 C2 109.6(3) . . ?
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 . . ?
Si1 C4 H4 104.7 . . ?
C5 C4 Si1 118.7(3) . . ?
C5 C4 H4 104.7 . . ?
C6 C4 Si1 111.6(2) . . ?
C6 C4 H4 104.7 . . ?
C6 C4 C5 111.0(3) . . ?
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 . . ?
Si1 C7 H7 106.2 . . ?
C8 C7 Si1 114.9(3) . . ?
C8 C7 H7 106.2 . . ?
C9 C7 Si1 114.9(3) . . ?
C9 C7 H7 106.2 . . ?
C9 C7 C8 107.8(3) . . ?
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 . . ?
Si2 C10 H10 106.5 . . ?
C11 C10 Si2 113.7(2) . . ?
C11 C10 H10 106.5 . . ?
C12 C10 Si2 114.8(2) . . ?
C12 C10 H10 106.5 . . ?
C12 C10 C11 108.1(3) . . ?
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 . . ?
Si2 C13 H13 105.8 . . ?
C14 C13 Si2 117.8(2) . . ?
C14 C13 H13 105.8 . . ?
C15 C13 Si2 111.0(2) . . ?
C15 C13 H13 105.8 . . ?
C15 C13 C14 109.6(3) . . ?
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 . . ?
Si2 C16 H16 105.2 . . ?
C17 C16 Si2 112.0(2) . . ?
C17 C16 H16 105.2 . . ?
C18 C16 Si2 118.6(2) . . ?
C18 C16 H16 105.2 . . ?
C18 C16 C17 109.5(3) . . ?
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 . . ?
Si3 C19 H19 105.1 . . ?
C20 C19 Si3 115.2(3) . . ?
C20 C19 H19 105.1 . . ?
C20 C19 C21 108.9(3) . . ?
C21 C19 Si3 116.1(3) . . ?
C21 C19 H19 105.1 . . ?
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 . . ?
Si3 C22 H22 104.4 . . ?
C23 C22 Si3 119.3(2) . . ?
C23 C22 H22 104.4 . . ?
C23 C22 C24 109.8(3) . . ?
C24 C22 Si3 113.0(2) . . ?
C24 C22 H22 104.4 . . ?
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 . . ?
Si3 C25 H25 106.8 . . ?
C26 C25 Si3 114.9(2) . . ?
C26 C25 H25 106.8 . . ?
C27 C25 Si3 113.5(2) . . ?
C27 C25 H25 106.8 . . ?
C27 C25 C26 107.5(3) . . ?
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 . . ?
Si4 C28 H28 106.2 . . ?
C29 C28 Si4 114.1(3) . . ?
C29 C28 H28 106.2 . . ?
C30 C28 Si4 115.2(2) . . ?
C30 C28 H28 106.2 . . ?
C30 C28 C29 108.1(3) . . ?
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 . . ?
Si4 C31 H31 105.2 . . ?
C32 C31 Si4 117.5(2) . . ?
C32 C31 H31 105.2 . . ?
C32 C31 C33 109.1(3) . . ?
C33 C31 Si4 113.4(3) . . ?
C33 C31 H31 105.2 . . ?
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 . . ?
Si4 C34 H34 106.4 . . ?
C35 C34 Si4 112.8(2) . . ?
C35 C34 H34 106.4 . . ?
C35 C34 C36 109.4(3) . . ?
C36 C34 Si4 114.8(2) . . ?
C36 C34 H34 106.4 . . ?
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 . . ?

_manchester_internal_archive_date 10/07/2017
_manchester_internal_coll_client FO/CAPG/DP
_manchester_internal_coll_date   10/07/2017
_manchester_internal_coll_frame_method '\w & \f scans'
_manchester_internal_coll_frame_time 5&8s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_name   xdpm73
_manchester_internal_coll_type   custom
_manchester_internal_coll_user   FO
_manchester_internal_process_date 10/07/2017
_manchester_internal_process_user FO
_manchester_internal_refinement_date 10/07/2017
_manchester_internal_refinement_user FO
_manchester_internal_solution_date 10/07/2017
_manchester_internal_solution_user FO
_manchester_internal_validation_date 10/07/2017
_manchester_internal_validation_user FO
_olex2_exptl_crystal_mounting_method 'in fomblin oil on micromount'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.244
_oxdiff_exptl_absorpt_empirical_full_min 0.440
# start Validation Reply Form
_vrf_PLAT029_xdpm73              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.957 Note  
RESPONSE: The completeness of the dataset is above the required minimum
          for Cu (95%).
;
