# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_skr184
_database_code_depnum_ccdc_archive 'CCDC 1533764'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H136 Ge4 N4'
_chemical_formula_sum            'C84 H136 Ge4 N4'
_chemical_formula_weight         1492.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0049 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.2622 1.4926 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------# 
_cell_length_a                   39.612(7)
_cell_length_b                   39.612(7)
_cell_length_c                   10.206(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16014(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    106532
_cell_measurement_theta_min      0.92
_cell_measurement_theta_max      25.08

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'enCIFer 1.5.1, CCDC, 2015'
_computing_molecular_graphics    ?

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------# 
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             6368
_exptl_transmission_factor_min   0.92
_exptl_transmission_factor_max   25.08
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.014
_exptl_crystal_size_min          0.010

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu    1.136
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS version 2016/1, multi-scan. (G. M. Sheldrick, 2016)
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6358
_diffrn_radiation_type           synchrotron
_diffrn_source                   'monochromated X-rays beamline X10SA@SLS'
_diffrn_measurement_device_type  'Microdiffractometer at the SLS'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            231043
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         0.920
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_full        22.425
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9947
_reflns_number_gt                8918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+1.1723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9938
_refine_ls_number_parameters     471
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ge1 Ge 0.39629(2) 0.43227(2) 0.33096(2) 0.02306(6) Uani 1 1 d . . . . .
Ge2 Ge 0.43792(2) 0.42645(2) 0.15509(2) 0.02337(6) Uani 1 1 d . . . . .
N1 N 0.46479(4) 0.36612(4) 0.02601(17) 0.0260(3) Uani 1 1 d . . . . .
N2 N 0.36457(4) 0.49290(4) 0.43858(14) 0.0208(3) Uani 1 1 d . . . . .
C0A C 0.48191(5) 0.44300(5) 0.2236(2) 0.0310(4) Uani 1 1 d . . . . .
H0A H 0.5003 0.4344 0.1685 0.047 Uiso 1 1 calc R U . . .
H0B H 0.4850 0.4350 0.3137 0.047 Uiso 1 1 calc R U . . .
H0C H 0.4821 0.4677 0.2223 0.047 Uiso 1 1 calc R U . . .
C0B C 0.41900(6) 0.41790(5) 0.4961(2) 0.0368(5) Uani 1 1 d . . . . .
H0D H 0.4044 0.4231 0.5710 0.055 Uiso 1 1 calc R U . . .
H0E H 0.4405 0.4300 0.5054 0.055 Uiso 1 1 calc R U . . .
H0F H 0.4233 0.3935 0.4932 0.055 Uiso 1 1 calc R U . . .
C1 C 0.43932(4) 0.38103(4) 0.09347(18) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.40758(4) 0.35920(5) 0.0742(2) 0.0270(4) Uani 1 1 d . U . . .
C3A C 0.42110(15) 0.32781(15) 0.0014(5) 0.0317(11) Uani 0.7 1 d . U P A 1
H31A H 0.4044 0.3195 -0.0630 0.038 Uiso 0.7 1 calc R U P A 1
H32A H 0.4263 0.3094 0.0638 0.038 Uiso 0.7 1 calc R U P A 1
C3B C 0.4187(4) 0.3349(4) -0.0385(13) 0.035(3) Uani 0.3 1 d . U P A 2
H31B H 0.4084 0.3124 -0.0245 0.042 Uiso 0.3 1 calc R U P A 2
H32B H 0.4104 0.3437 -0.1234 0.042 Uiso 0.3 1 calc R U P A 2
C4A C 0.45353(17) 0.34012(15) -0.0685(7) 0.0317(12) Uani 0.7 1 d . U P A 1
C4B C 0.4557(5) 0.3314(3) -0.0436(18) 0.034(3) Uani 0.3 1 d . U P A 2
C5 C 0.37845(5) 0.37758(6) 0.0111(3) 0.0430(6) Uani 1 1 d . U . . .
H5A H 0.3596 0.3619 -0.0015 0.065 Uiso 1 1 calc R U . . .
H5B H 0.3856 0.3866 -0.0740 0.065 Uiso 1 1 calc R U . . .
H5C H 0.3713 0.3962 0.0678 0.065 Uiso 1 1 calc R U . . .
C6 C 0.39576(6) 0.34550(6) 0.2068(3) 0.0502(6) Uani 1 1 d . U . . .
H6A H 0.3788 0.3279 0.1928 0.075 Uiso 1 1 calc R U . . .
H6B H 0.3859 0.3639 0.2584 0.075 Uiso 1 1 calc R U . . .
H6C H 0.4151 0.3360 0.2542 0.075 Uiso 1 1 calc R U . . .
C7A C 0.44554(9) 0.35257(10) -0.2074(3) 0.0469(9) Uani 0.7 1 d . U P A 1
H71A H 0.4338 0.3347 -0.2561 0.070 Uiso 0.7 1 calc R U P A 1
H72A H 0.4666 0.3583 -0.2525 0.070 Uiso 0.7 1 calc R U P A 1
H73A H 0.4311 0.3726 -0.2025 0.070 Uiso 0.7 1 calc R U P A 1
C7B C 0.4705(2) 0.3342(3) -0.1830(9) 0.057(2) Uani 0.3 1 d . U P A 2
H71B H 0.4614 0.3160 -0.2376 0.086 Uiso 0.3 1 calc R U P A 2
H72B H 0.4951 0.3323 -0.1790 0.086 Uiso 0.3 1 calc R U P A 2
H73B H 0.4643 0.3560 -0.2210 0.086 Uiso 0.3 1 calc R U P A 2
C8A C 0.47979(8) 0.31224(9) -0.0794(5) 0.0516(10) Uani 0.7 1 d . U P A 1
H81A H 0.4726 0.2958 -0.1455 0.077 Uiso 0.7 1 calc R U P A 1
H82A H 0.4822 0.3009 0.0055 0.077 Uiso 0.7 1 calc R U P A 1
H83A H 0.5015 0.3220 -0.1053 0.077 Uiso 0.7 1 calc R U P A 1
C8B C 0.4706(2) 0.30019(18) 0.0215(10) 0.050(2) Uani 0.3 1 d . U P A 2
H81B H 0.4699 0.2812 -0.0398 0.075 Uiso 0.3 1 calc R U P A 2
H82B H 0.4575 0.2947 0.1001 0.075 Uiso 0.3 1 calc R U P A 2
H83B H 0.4941 0.3047 0.0462 0.075 Uiso 0.3 1 calc R U P A 2
C9 C 0.49969(4) 0.37549(4) 0.04279(19) 0.0235(4) Uani 1 1 d . . . . .
C10 C 0.51753(5) 0.36179(5) 0.1487(2) 0.0268(4) Uani 1 1 d . . . . .
C11 C 0.55145(5) 0.37065(5) 0.1636(2) 0.0304(4) Uani 1 1 d . . . . .
H11 H 0.5640 0.3617 0.2350 0.036 Uiso 1 1 calc R U . . .
C12 C 0.56696(5) 0.39204(5) 0.0770(2) 0.0309(4) Uani 1 1 d . . . . .
H12 H 0.5902 0.3973 0.0873 0.037 Uiso 1 1 calc R U . . .
C13 C 0.54901(5) 0.40584(5) -0.0245(2) 0.0289(4) Uani 1 1 d . . . . .
H13 H 0.5600 0.4209 -0.0832 0.035 Uiso 1 1 calc R U . . .
C14 C 0.51496(5) 0.39835(5) -0.04381(19) 0.0267(4) Uani 1 1 d . . . . .
C15 C 0.50142(5) 0.33891(5) 0.2504(2) 0.0384(5) Uani 1 1 d . . . . .
H15 H 0.4786 0.3323 0.2178 0.046 Uiso 1 1 calc R U . . .
C16 C 0.52199(6) 0.30656(6) 0.2722(3) 0.0571(8) Uani 1 1 d . . . . .
H16A H 0.5094 0.2913 0.3298 0.086 Uiso 1 1 calc R U . . .
H16B H 0.5436 0.3123 0.3131 0.086 Uiso 1 1 calc R U . . .
H16C H 0.5261 0.2955 0.1878 0.086 Uiso 1 1 calc R U . . .
C17 C 0.49695(6) 0.35750(7) 0.3802(3) 0.0508(6) Uani 1 1 d . . . . .
H17A H 0.4874 0.3421 0.4454 0.076 Uiso 1 1 calc R U . . .
H17B H 0.4816 0.3767 0.3677 0.076 Uiso 1 1 calc R U . . .
H17C H 0.5189 0.3657 0.4107 0.076 Uiso 1 1 calc R U . . .
C18 C 0.49641(5) 0.41672(6) -0.1541(2) 0.0353(5) Uani 1 1 d . . . . .
H18 H 0.4724 0.4088 -0.1548 0.042 Uiso 1 1 calc R U . . .
C19 C 0.51201(6) 0.40876(7) -0.2878(2) 0.0452(6) Uani 1 1 d . . . . .
H19A H 0.4981 0.4187 -0.3571 0.068 Uiso 1 1 calc R U . . .
H19B H 0.5131 0.3842 -0.2998 0.068 Uiso 1 1 calc R U . . .
H19C H 0.5348 0.4182 -0.2921 0.068 Uiso 1 1 calc R U . . .
C20 C 0.49640(6) 0.45481(6) -0.1328(3) 0.0476(6) Uani 1 1 d . . . . .
H20A H 0.4849 0.4659 -0.2061 0.071 Uiso 1 1 calc R U . . .
H20B H 0.5197 0.4630 -0.1275 0.071 Uiso 1 1 calc R U . . .
H20C H 0.4846 0.4601 -0.0510 0.071 Uiso 1 1 calc R U . . .
C21 C 0.38068(4) 0.47824(4) 0.33621(17) 0.0202(3) Uani 1 1 d . . . . .
C22 C 0.37450(4) 0.49988(4) 0.21414(18) 0.0219(3) Uani 1 1 d . . . . .
C23 C 0.35600(5) 0.53117(4) 0.27017(19) 0.0257(4) Uani 1 1 d . . . . .
H23A H 0.3721 0.5500 0.2836 0.031 Uiso 1 1 calc R U . . .
H23B H 0.3382 0.5388 0.2089 0.031 Uiso 1 1 calc R U . . .
C24 C 0.34052(4) 0.52053(4) 0.39999(18) 0.0225(4) Uani 1 1 d . . . . .
C25 C 0.35373(5) 0.48201(5) 0.10870(18) 0.0266(4) Uani 1 1 d . . . . .
H25A H 0.3522 0.4965 0.0310 0.040 Uiso 1 1 calc R U . . .
H25B H 0.3310 0.4774 0.1423 0.040 Uiso 1 1 calc R U . . .
H25C H 0.3647 0.4607 0.0852 0.040 Uiso 1 1 calc R U . . .
C26 C 0.40799(5) 0.51134(5) 0.1538(2) 0.0289(4) Uani 1 1 d . . . . .
H26A H 0.4036 0.5281 0.0854 0.043 Uiso 1 1 calc R U . . .
H26B H 0.4196 0.4919 0.1155 0.043 Uiso 1 1 calc R U . . .
H26C H 0.4222 0.5214 0.2220 0.043 Uiso 1 1 calc R U . . .
C27 C 0.30468(5) 0.50716(5) 0.3808(2) 0.0270(4) Uani 1 1 d . . . . .
H27A H 0.2908 0.5246 0.3392 0.040 Uiso 1 1 calc R U . . .
H27B H 0.2950 0.5012 0.4661 0.040 Uiso 1 1 calc R U . . .
H27C H 0.3053 0.4871 0.3248 0.040 Uiso 1 1 calc R U . . .
C28 C 0.34021(5) 0.54855(5) 0.5018(2) 0.0304(4) Uani 1 1 d . . . . .
H28A H 0.3248 0.5665 0.4736 0.046 Uiso 1 1 calc R U . . .
H28B H 0.3630 0.5578 0.5115 0.046 Uiso 1 1 calc R U . . .
H28C H 0.3326 0.5394 0.5861 0.046 Uiso 1 1 calc R U . . .
C29 C 0.37356(5) 0.48549(5) 0.57195(18) 0.0239(4) Uani 1 1 d . . . . .
C30 C 0.35448(5) 0.46272(5) 0.64697(18) 0.0273(4) Uani 1 1 d . . . . .
C31 C 0.36633(6) 0.45493(6) 0.7726(2) 0.0359(5) Uani 1 1 d . . . . .
H31 H 0.3538 0.4398 0.8260 0.043 Uiso 1 1 calc R U . . .
C32 C 0.39573(6) 0.46874(6) 0.8206(2) 0.0404(5) Uani 1 1 d . . . . .
H32 H 0.4038 0.4623 0.9046 0.049 Uiso 1 1 calc R U . . .
C33 C 0.41347(5) 0.49189(6) 0.7468(2) 0.0358(5) Uani 1 1 d . . . . .
H33 H 0.4332 0.5020 0.7824 0.043 Uiso 1 1 calc R U . . .
C34 C 0.40311(5) 0.50072(5) 0.62176(19) 0.0273(4) Uani 1 1 d . . . . .
C35 C 0.32262(5) 0.44577(5) 0.59820(19) 0.0289(4) Uani 1 1 d . . . . .
H35 H 0.3196 0.4520 0.5040 0.035 Uiso 1 1 calc R U . . .
C36 C 0.29182(5) 0.45863(6) 0.6737(2) 0.0371(5) Uani 1 1 d . . . . .
H36A H 0.2713 0.4486 0.6368 0.056 Uiso 1 1 calc R U . . .
H36B H 0.2906 0.4833 0.6666 0.056 Uiso 1 1 calc R U . . .
H36C H 0.2939 0.4522 0.7662 0.056 Uiso 1 1 calc R U . . .
C37 C 0.32451(7) 0.40733(5) 0.6066(2) 0.0426(5) Uani 1 1 d . . . . .
H37A H 0.3038 0.3975 0.5703 0.064 Uiso 1 1 calc R U . . .
H37B H 0.3269 0.4005 0.6985 0.064 Uiso 1 1 calc R U . . .
H37C H 0.3440 0.3993 0.5566 0.064 Uiso 1 1 calc R U . . .
C38 C 0.42437(5) 0.52520(5) 0.5438(2) 0.0292(4) Uani 1 1 d . . . . .
H38 H 0.4118 0.5308 0.4618 0.035 Uiso 1 1 calc R U . . .
C39 C 0.43068(5) 0.55828(6) 0.6182(2) 0.0393(5) Uani 1 1 d . . . . .
H39A H 0.4435 0.5738 0.5624 0.059 Uiso 1 1 calc R U . . .
H39B H 0.4436 0.5536 0.6980 0.059 Uiso 1 1 calc R U . . .
H39C H 0.4090 0.5686 0.6416 0.059 Uiso 1 1 calc R U . . .
C40 C 0.45793(5) 0.50934(6) 0.5041(2) 0.0361(5) Uani 1 1 d . . . . .
H40A H 0.4709 0.5254 0.4512 0.054 Uiso 1 1 calc R U . . .
H40B H 0.4537 0.4889 0.4527 0.054 Uiso 1 1 calc R U . . .
H40C H 0.4708 0.5035 0.5829 0.054 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
Ge1 C21 1.9240(17) . ?
Ge1 C0B 1.994(2) . ?
Ge1 Ge2 2.4483(8) . ?
Ge2 C1 1.9069(18) . ?
Ge2 C0A 1.9888(18) . ?
N1 C1 1.357(2) . ?
N1 C9 1.442(2) . ?
N1 C4A 1.480(8) . ?
N1 C4B 1.589(17) . ?
N2 C21 1.355(2) . ?
N2 C29 1.437(2) . ?
N2 C24 1.504(2) . ?
C0A H0A 0.9800 . ?
C0A H0B 0.9800 . ?
C0A H0C 0.9800 . ?
C0B H0D 0.9800 . ?
C0B H0E 0.9800 . ?
C0B H0F 0.9800 . ?
C1 C2 1.538(2) . ?
C2 C5 1.509(3) . ?
C2 C6 1.531(3) . ?
C2 C3A 1.545(6) . ?
C2 C3B 1.565(15) . ?
C3A C4A 1.548(10) . ?
C3A H31A 0.9900 . ?
C3A H32A 0.9900 . ?
C3B C4B 1.47(3) . ?
C3B H31B 0.9900 . ?
C3B H32B 0.9900 . ?
C4A C8A 1.521(6) . ?
C4A C7A 1.535(7) . ?
C4B C8B 1.523(14) . ?
C4B C7B 1.54(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7A H71A 0.9800 . ?
C7A H72A 0.9800 . ?
C7A H73A 0.9800 . ?
C7B H71B 0.9800 . ?
C7B H72B 0.9800 . ?
C7B H73B 0.9800 . ?
C8A H81A 0.9800 . ?
C8A H82A 0.9800 . ?
C8A H83A 0.9800 . ?
C8B H81B 0.9800 . ?
C8B H82B 0.9800 . ?
C8B H83B 0.9800 . ?
C9 C10 1.401(3) . ?
C9 C14 1.403(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.519(3) . ?
C11 C12 1.370(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C14 C18 1.529(3) . ?
C15 C17 1.526(4) . ?
C15 C16 1.535(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.524(3) . ?
C18 C19 1.531(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.532(2) . ?
C22 C25 1.528(3) . ?
C22 C26 1.531(3) . ?
C22 C23 1.549(2) . ?
C23 C24 1.519(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C28 1.520(3) . ?
C24 C27 1.528(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.404(3) . ?
C29 C34 1.412(3) . ?
C30 C31 1.400(3) . ?
C30 C35 1.514(3) . ?
C31 C32 1.377(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C38 1.511(3) . ?
C35 C37 1.527(3) . ?
C35 C36 1.530(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.525(3) . ?
C38 C39 1.535(3) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Ge1 C0B 113.05(8) . . ?
C21 Ge1 Ge2 109.02(5) . . ?
C0B Ge1 Ge2 106.81(7) . . ?
C1 Ge2 C0A 113.66(8) . . ?
C1 Ge2 Ge1 110.49(5) . . ?
C0A Ge2 Ge1 107.54(7) . . ?
C1 N1 C9 122.73(15) . . ?
C1 N1 C4A 114.2(3) . . ?
C9 N1 C4A 123.1(3) . . ?
C1 N1 C4B 115.8(7) . . ?
C9 N1 C4B 119.5(6) . . ?
C21 N2 C29 121.74(14) . . ?
C21 N2 C24 114.10(15) . . ?
C29 N2 C24 123.62(14) . . ?
Ge2 C0A H0A 109.5 . . ?
Ge2 C0A H0B 109.5 . . ?
H0A C0A H0B 109.5 . . ?
Ge2 C0A H0C 109.5 . . ?
H0A C0A H0C 109.5 . . ?
H0B C0A H0C 109.5 . . ?
Ge1 C0B H0D 109.5 . . ?
Ge1 C0B H0E 109.5 . . ?
H0D C0B H0E 109.5 . . ?
Ge1 C0B H0F 109.5 . . ?
H0D C0B H0F 109.5 . . ?
H0E C0B H0F 109.5 . . ?
N1 C1 C2 107.36(14) . . ?
N1 C1 Ge2 126.85(13) . . ?
C2 C1 Ge2 123.27(12) . . ?
C5 C2 C6 108.36(18) . . ?
C5 C2 C1 114.09(16) . . ?
C6 C2 C1 109.64(17) . . ?
C5 C2 C3A 116.6(3) . . ?
C6 C2 C3A 104.3(2) . . ?
C1 C2 C3A 103.3(3) . . ?
C5 C2 C3B 101.5(5) . . ?
C6 C2 C3B 121.2(5) . . ?
C1 C2 C3B 102.1(6) . . ?
C2 C3A C4A 104.8(5) . . ?
C2 C3A H31A 110.8 . . ?
C4A C3A H31A 110.8 . . ?
C2 C3A H32A 110.8 . . ?
C4A C3A H32A 110.8 . . ?
H31A C3A H32A 108.9 . . ?
C4B C3B C2 111.3(12) . . ?
C4B C3B H31B 109.4 . . ?
C2 C3B H31B 109.4 . . ?
C4B C3B H32B 109.4 . . ?
C2 C3B H32B 109.4 . . ?
H31B C3B H32B 108.0 . . ?
N1 C4A C8A 110.3(5) . . ?
N1 C4A C7A 116.1(4) . . ?
C8A C4A C7A 107.8(5) . . ?
N1 C4A C3A 99.8(5) . . ?
C8A C4A C3A 111.9(4) . . ?
C7A C4A C3A 110.9(5) . . ?
C3B C4B C8B 116.5(12) . . ?
C3B C4B C7B 113.8(13) . . ?
C8B C4B C7B 108.3(11) . . ?
C3B C4B N1 97.4(11) . . ?
C8B C4B N1 114.8(12) . . ?
C7B C4B N1 105.4(9) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4A C7A H71A 109.5 . . ?
C4A C7A H72A 109.5 . . ?
H71A C7A H72A 109.5 . . ?
C4A C7A H73A 109.5 . . ?
H71A C7A H73A 109.5 . . ?
H72A C7A H73A 109.5 . . ?
C4B C7B H71B 109.5 . . ?
C4B C7B H72B 109.5 . . ?
H71B C7B H72B 109.5 . . ?
C4B C7B H73B 109.5 . . ?
H71B C7B H73B 109.5 . . ?
H72B C7B H73B 109.5 . . ?
C4A C8A H81A 109.5 . . ?
C4A C8A H82A 109.5 . . ?
H81A C8A H82A 109.5 . . ?
C4A C8A H83A 109.5 . . ?
H81A C8A H83A 109.5 . . ?
H82A C8A H83A 109.5 . . ?
C4B C8B H81B 109.5 . . ?
C4B C8B H82B 109.5 . . ?
H81B C8B H82B 109.5 . . ?
C4B C8B H83B 109.5 . . ?
H81B C8B H83B 109.5 . . ?
H82B C8B H83B 109.5 . . ?
C10 C9 C14 121.26(16) . . ?
C10 C9 N1 118.41(17) . . ?
C14 C9 N1 120.32(17) . . ?
C11 C10 C9 118.16(18) . . ?
C11 C10 C15 118.66(19) . . ?
C9 C10 C15 123.14(17) . . ?
C12 C11 C10 121.10(19) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.13(18) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 121.56(19) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C9 117.74(18) . . ?
C13 C14 C18 117.86(18) . . ?
C9 C14 C18 124.35(17) . . ?
C10 C15 C17 110.73(19) . . ?
C10 C15 C16 112.00(18) . . ?
C17 C15 C16 109.8(2) . . ?
C10 C15 H15 108.1 . . ?
C17 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C14 111.47(19) . . ?
C20 C18 C19 109.4(2) . . ?
C14 C18 C19 111.37(17) . . ?
C20 C18 H18 108.2 . . ?
C14 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 108.18(14) . . ?
N2 C21 Ge1 125.35(13) . . ?
C22 C21 Ge1 123.94(12) . . ?
C25 C22 C26 108.70(16) . . ?
C25 C22 C21 113.54(15) . . ?
C26 C22 C21 110.76(15) . . ?
C25 C22 C23 112.07(15) . . ?
C26 C22 C23 108.73(15) . . ?
C21 C22 C23 102.89(15) . . ?
C24 C23 C22 106.91(14) . . ?
C24 C23 H23A 110.3 . . ?
C22 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C22 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
N2 C24 C23 100.06(14) . . ?
N2 C24 C28 110.94(15) . . ?
C23 C24 C28 113.39(16) . . ?
N2 C24 C27 111.72(14) . . ?
C23 C24 C27 111.05(15) . . ?
C28 C24 C27 109.45(15) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 121.64(18) . . ?
C30 C29 N2 120.97(17) . . ?
C34 C29 N2 117.32(17) . . ?
C31 C30 C29 117.44(19) . . ?
C31 C30 C35 118.88(18) . . ?
C29 C30 C35 123.67(17) . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 121.3(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 118.01(19) . . ?
C33 C34 C38 118.80(18) . . ?
C29 C34 C38 123.17(18) . . ?
C30 C35 C37 112.50(17) . . ?
C30 C35 C36 110.57(17) . . ?
C37 C35 C36 110.03(18) . . ?
C30 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 111.19(17) . . ?
C34 C38 C39 112.24(18) . . ?
C40 C38 C39 109.96(16) . . ?
C34 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.056

_shelxl_version_number           2014/6


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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_skr200
_database_code_depnum_ccdc_archive 'CCDC 1533873'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2017-05-26 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            'carbene stabilized bissilylene'
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H136 N4 Si4'
_chemical_formula_sum            'C84 H136 N4 Si4'
_chemical_formula_weight         1314.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0053 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0722 0.0606 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#  
_cell_length_a                   39.475(17)
_cell_length_b                   39.475(17)
_cell_length_c                   10.222(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15928(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      0.949
_cell_measurement_theta_max      27.70
_cell_measurement_reflns_used    98804

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       'XDS (Kabsch, 2010)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'enCIFer 1.5.1, CCDC, 2015'
_computing_molecular_graphics    'SHELXLE (Huebschle, 2011)'

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------# 
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.016
_exptl_crystal_size_min          0.011

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS version 2016/1, multi-scan. (G. M. Sheldrick, 2016)
;


_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6538
_diffrn_radiation_type           synchrotron
_diffrn_source                   'monochromated X-rays beamline X10SA@SLS'
_diffrn_measurement_device_type  'Microdiffractometer at the SLS'
_diffrn_measurement_method       'φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            218622
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         0.949
_diffrn_reflns_theta_max         27.848
_diffrn_reflns_theta_full        23.096
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12048
_reflns_number_gt                10377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;


_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12048
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_restrained_S_all      1.271
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Si1 Si 0.06155(2) 0.57539(2) 0.17279(3) 0.01776(7) Uani 1 1 d . . . . .
Si2 Si 0.10127(2) 0.56633(2) 0.33556(3) 0.01779(7) Uani 1 1 d . . . . .
N1 N 0.13670(2) 0.50940(2) 0.44076(8) 0.01655(16) Uani 1 1 d . . . . .
N2 N 0.03620(2) 0.63123(2) 0.02454(9) 0.01932(17) Uani 1 1 d . . . . .
C1 C 0.11980(2) 0.52455(2) 0.33772(10) 0.01557(17) Uani 1 1 d . . . . .
C0A C 0.08625(3) 0.58530(3) 0.49568(12) 0.0306(3) Uani 1 1 d . . . . .
H0AA H 0.0833 0.6098 0.4852 0.046 Uiso 1 1 calc R U . . .
H0AB H 0.1031 0.5809 0.5640 0.046 Uiso 1 1 calc R U . . .
H0AC H 0.0646 0.5750 0.5206 0.046 Uiso 1 1 calc R U . . .
C0B C 0.01919(3) 0.55622(3) 0.21997(12) 0.0248(2) Uani 1 1 d . . . . .
H0BA H 0.0017 0.5642 0.1595 0.037 Uiso 1 1 calc R U . . .
H0BB H 0.0134 0.5631 0.3093 0.037 Uiso 1 1 calc R U . . .
H0BC H 0.0207 0.5315 0.2155 0.037 Uiso 1 1 calc R U . . .
C2 C 0.12496(2) 0.50191(2) 0.21590(10) 0.01669(18) Uani 1 1 d . . . . .
C3 C 0.14271(3) 0.47024(2) 0.27293(10) 0.01920(19) Uani 1 1 d . . . . .
H3A H 0.1260 0.4521 0.2897 0.023 Uiso 1 1 calc R U . . .
H3B H 0.1599 0.4616 0.2107 0.023 Uiso 1 1 calc R U . . .
C4 C 0.15965(2) 0.48109(2) 0.40077(10) 0.01726(18) Uani 1 1 d . . . . .
C5 C 0.14653(3) 0.51881(3) 0.10954(10) 0.02021(19) Uani 1 1 d . . . . .
H5A H 0.1475 0.5041 0.0325 0.030 Uiso 1 1 calc R U . . .
H5B H 0.1695 0.5226 0.1429 0.030 Uiso 1 1 calc R U . . .
H5C H 0.1364 0.5406 0.0853 0.030 Uiso 1 1 calc R U . . .
C6 C 0.09112(3) 0.49104(3) 0.15533(11) 0.0221(2) Uani 1 1 d . . . . .
H6A H 0.0802 0.5107 0.1143 0.033 Uiso 1 1 calc R U . . .
H6B H 0.0763 0.4820 0.2238 0.033 Uiso 1 1 calc R U . . .
H6C H 0.0952 0.4736 0.0891 0.033 Uiso 1 1 calc R U . . .
C7 C 0.19604(3) 0.49331(3) 0.37631(11) 0.02003(19) Uani 1 1 d . . . . .
H7A H 0.2087 0.4756 0.3302 0.030 Uiso 1 1 calc R U . . .
H7B H 0.2070 0.4982 0.4602 0.030 Uiso 1 1 calc R U . . .
H7C H 0.1956 0.5139 0.3230 0.030 Uiso 1 1 calc R U . . .
C8 C 0.16008(3) 0.45298(3) 0.50309(11) 0.0228(2) Uani 1 1 d . . . . .
H8A H 0.1370 0.4444 0.5160 0.034 Uiso 1 1 calc R U . . .
H8B H 0.1688 0.4620 0.5859 0.034 Uiso 1 1 calc R U . . .
H8C H 0.1747 0.4345 0.4731 0.034 Uiso 1 1 calc R U . . .
C9 C 0.12783(3) 0.51674(3) 0.57389(10) 0.01820(19) Uani 1 1 d . . . . .
C10 C 0.09785(3) 0.50227(3) 0.62428(10) 0.0212(2) Uani 1 1 d . . . . .
C11 C 0.08727(3) 0.51184(3) 0.74917(11) 0.0285(2) Uani 1 1 d . . . . .
H11 H 0.0671 0.5024 0.7843 0.034 Uiso 1 1 calc R U . . .
C12 C 0.10566(3) 0.53483(4) 0.82281(11) 0.0307(3) Uani 1 1 d . . . . .
H12 H 0.0976 0.5418 0.9061 0.037 Uiso 1 1 calc R U . . .
C13 C 0.13590(3) 0.54759(3) 0.77452(11) 0.0270(2) Uani 1 1 d . . . . .
H13 H 0.1490 0.5624 0.8274 0.032 Uiso 1 1 calc R U . . .
C14 C 0.14749(3) 0.53905(3) 0.64951(10) 0.02034(19) Uani 1 1 d . . . . .
C15 C 0.07608(3) 0.47754(3) 0.54783(11) 0.0234(2) Uani 1 1 d . . . . .
H15 H 0.0884 0.4717 0.4653 0.028 Uiso 1 1 calc R U . . .
C16 C 0.06998(3) 0.44461(3) 0.62388(14) 0.0316(3) Uani 1 1 d . . . . .
H16A H 0.0570 0.4288 0.5694 0.047 Uiso 1 1 calc R U . . .
H16B H 0.0572 0.4496 0.7038 0.047 Uiso 1 1 calc R U . . .
H16C H 0.0918 0.4344 0.6471 0.047 Uiso 1 1 calc R U . . .
C17 C 0.04210(3) 0.49350(3) 0.51037(13) 0.0293(2) Uani 1 1 d . . . . .
H17A H 0.0461 0.5146 0.4623 0.044 Uiso 1 1 calc R U . . .
H17B H 0.0291 0.4984 0.5898 0.044 Uiso 1 1 calc R U . . .
H17C H 0.0293 0.4777 0.4550 0.044 Uiso 1 1 calc R U . . .
C18 C 0.18036(3) 0.55459(3) 0.60049(11) 0.0216(2) Uani 1 1 d . . . . .
H18 H 0.1831 0.5481 0.5065 0.026 Uiso 1 1 calc R U . . .
C19 C 0.21062(3) 0.54024(3) 0.67636(12) 0.0278(2) Uani 1 1 d . . . . .
H19A H 0.2108 0.5155 0.6685 0.042 Uiso 1 1 calc R U . . .
H19B H 0.2087 0.5466 0.7688 0.042 Uiso 1 1 calc R U . . .
H19C H 0.2317 0.5495 0.6403 0.042 Uiso 1 1 calc R U . . .
C20 C 0.18045(4) 0.59341(3) 0.60881(13) 0.0328(3) Uani 1 1 d . . . . .
H20A H 0.2021 0.6021 0.5764 0.049 Uiso 1 1 calc R U . . .
H20B H 0.1773 0.6004 0.7000 0.049 Uiso 1 1 calc R U . . .
H20C H 0.1620 0.6025 0.5553 0.049 Uiso 1 1 calc R U . . .
C21 C 0.06173(2) 0.61661(2) 0.09809(10) 0.01700(18) Uani 1 1 d . . . . .
C22 C 0.09336(3) 0.63949(3) 0.08402(11) 0.0203(2) Uani 1 1 d . . . . .
C23 C 0.07978(3) 0.67026(3) 0.00607(13) 0.0264(2) Uani 1 1 d . . . . .
H23A H 0.0742 0.6891 0.0662 0.032 Uiso 1 1 calc R U . . .
H23B H 0.0971 0.6783 -0.0570 0.032 Uiso 1 1 calc R U . . .
C24 C 0.04810(3) 0.65850(3) -0.06618(12) 0.0275(2) Uani 1 1 d . . . . .
C25 C 0.12283(3) 0.62200(3) 0.01407(14) 0.0301(3) Uani 1 1 d . . . . .
H25A H 0.1152 0.6139 -0.0717 0.045 Uiso 1 1 calc R U . . .
H25B H 0.1307 0.6028 0.0666 0.045 Uiso 1 1 calc R U . . .
H25C H 0.1414 0.6381 0.0025 0.045 Uiso 1 1 calc R U . . .
C26 C 0.10588(3) 0.65205(3) 0.21776(13) 0.0334(3) Uani 1 1 d . . . . .
H26A H 0.1224 0.6703 0.2050 0.050 Uiso 1 1 calc R U . . .
H26B H 0.1166 0.6333 0.2650 0.050 Uiso 1 1 calc R U . . .
H26C H 0.0866 0.6606 0.2686 0.050 Uiso 1 1 calc R U . . .
C27 C 0.05720(4) 0.64516(4) -0.20307(14) 0.0406(3) Uani 1 1 d . . . . .
H27A H 0.0364 0.6390 -0.2499 0.061 Uiso 1 1 calc R U . . .
H27B H 0.0717 0.6251 -0.1947 0.061 Uiso 1 1 calc R U . . .
H27C H 0.0693 0.6628 -0.2519 0.061 Uiso 1 1 calc R U . . .
C28 C 0.02152(3) 0.68604(4) -0.08109(17) 0.0427(4) Uani 1 1 d . . . . .
H28A H 0.0297 0.7033 -0.1423 0.064 Uiso 1 1 calc R U . . .
H28B H 0.0172 0.6965 0.0042 0.064 Uiso 1 1 calc R U . . .
H28C H 0.0005 0.6761 -0.1148 0.064 Uiso 1 1 calc R U . . .
C29 C 0.00111(2) 0.62281(2) 0.04138(10) 0.01817(19) Uani 1 1 d . . . . .
C30 C -0.01507(3) 0.60024(3) -0.04478(11) 0.02024(19) Uani 1 1 d . . . . .
C31 C -0.04946(3) 0.59342(3) -0.02545(12) 0.0235(2) Uani 1 1 d . . . . .
H31 H -0.0609 0.5788 -0.0845 0.028 Uiso 1 1 calc R U . . .
C32 C -0.06718(3) 0.60751(3) 0.07757(12) 0.0258(2) Uani 1 1 d . . . . .
H32 H -0.0906 0.6026 0.0890 0.031 Uiso 1 1 calc R U . . .
C33 C -0.05077(3) 0.62881(3) 0.16391(12) 0.0249(2) Uani 1 1 d . . . . .
H33 H -0.0629 0.6380 0.2358 0.030 Uiso 1 1 calc R U . . .
C34 C -0.01659(3) 0.63712(3) 0.14781(11) 0.0208(2) Uani 1 1 d . . . . .
C35 C 0.00314(3) 0.58156(3) -0.15433(12) 0.0265(2) Uani 1 1 d . . . . .
H35 H 0.0273 0.5891 -0.1549 0.032 Uiso 1 1 calc R U . . .
C36 C -0.01231(3) 0.58985(4) -0.28819(13) 0.0373(3) Uani 1 1 d . . . . .
H36A H 0.0018 0.5800 -0.3574 0.056 Uiso 1 1 calc R U . . .
H36B H -0.0134 0.6145 -0.2994 0.056 Uiso 1 1 calc R U . . .
H36C H -0.0352 0.5804 -0.2933 0.056 Uiso 1 1 calc R U . . .
C37 C 0.00257(3) 0.54306(3) -0.13172(15) 0.0367(3) Uani 1 1 d . . . . .
H37A H -0.0209 0.5354 -0.1222 0.055 Uiso 1 1 calc R U . . .
H37B H 0.0152 0.5376 -0.0520 0.055 Uiso 1 1 calc R U . . .
H37C H 0.0130 0.5316 -0.2065 0.055 Uiso 1 1 calc R U . . .
C38 C 0.00003(3) 0.66054(3) 0.24695(13) 0.0272(2) Uani 1 1 d . . . . .
H38 H 0.0232 0.6663 0.2140 0.033 Uiso 1 1 calc R U . . .
C39 C -0.01987(4) 0.69372(3) 0.26304(17) 0.0408(3) Uani 1 1 d . . . . .
H39A H -0.0232 0.7042 0.1771 0.061 Uiso 1 1 calc R U . . .
H39B H -0.0072 0.7092 0.3197 0.061 Uiso 1 1 calc R U . . .
H39C H -0.0420 0.6889 0.3026 0.061 Uiso 1 1 calc R U . . .
C40 C 0.00398(3) 0.64301(4) 0.37969(13) 0.0357(3) Uani 1 1 d . . . . .
H40A H -0.0184 0.6365 0.4128 0.054 Uiso 1 1 calc R U . . .
H40B H 0.0148 0.6586 0.4417 0.054 Uiso 1 1 calc R U . . .
H40C H 0.0181 0.6228 0.3696 0.054 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
Si1 C21 1.7977(12) . ?
Si1 C0B 1.8977(13) . ?
Si1 Si2 2.3138(11) . ?
Si2 C1 1.8043(12) . ?
Si2 C0A 1.8949(16) . ?
N1 C1 1.3828(14) . ?
N1 C9 1.4346(16) . ?
N1 C4 1.4956(14) . ?
N2 C21 1.3836(14) . ?
N2 C29 1.4346(14) . ?
N2 C24 1.4966(15) . ?
C1 C2 1.5462(16) . ?
C0A H0AA 0.9800 . ?
C0A H0AB 0.9800 . ?
C0A H0AC 0.9800 . ?
C0B H0BA 0.9800 . ?
C0B H0BB 0.9800 . ?
C0B H0BC 0.9800 . ?
C2 C5 1.5336(15) . ?
C2 C6 1.5336(15) . ?
C2 C3 1.5472(15) . ?
C3 C4 1.5290(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C8 1.5249(15) . ?
C4 C7 1.5359(15) . ?
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 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.4053(16) . ?
C9 C10 1.4113(15) . ?
C10 C11 1.3954(18) . ?
C10 C15 1.5174(17) . ?
C11 C12 1.3848(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3861(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.3986(17) . ?
C13 H13 0.9500 . ?
C14 C18 1.5204(16) . ?
C15 C17 1.5305(17) . ?
C15 C16 1.5339(17) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.5325(17) . ?
C18 C20 1.5346(17) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.5476(15) . ?
C22 C25 1.5299(17) . ?
C22 C26 1.5359(19) . ?
C22 C23 1.5487(16) . ?
C23 C24 1.5248(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C28 1.5185(18) . ?
C24 C27 1.538(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.4062(16) . ?
C29 C34 1.4110(16) . ?
C30 C31 1.3983(15) . ?
C30 C35 1.5212(17) . ?
C31 C32 1.3812(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.3803(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.3981(16) . ?
C33 H33 0.9500 . ?
C34 C38 1.5206(17) . ?
C35 C36 1.533(2) . ?
C35 C37 1.5373(19) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.531(2) . ?
C38 C39 1.5362(18) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Si1 C0B 118.19(5) . . ?
C21 Si1 Si2 116.27(4) . . ?
C0B Si1 Si2 110.66(5) . . ?
C1 Si2 C0A 118.51(5) . . ?
C1 Si2 Si1 115.14(4) . . ?
C0A Si2 Si1 110.37(6) . . ?
C1 N1 C9 121.16(9) . . ?
C1 N1 C4 114.04(9) . . ?
C9 N1 C4 123.92(8) . . ?
C21 N2 C29 122.79(8) . . ?
C21 N2 C24 114.07(8) . . ?
C29 N2 C24 122.96(8) . . ?
N1 C1 C2 107.44(9) . . ?
N1 C1 Si2 126.90(8) . . ?
C2 C1 Si2 124.88(7) . . ?
Si2 C0A H0AA 109.5 . . ?
Si2 C0A H0AB 109.5 . . ?
H0AA C0A H0AB 109.5 . . ?
Si2 C0A H0AC 109.5 . . ?
H0AA C0A H0AC 109.5 . . ?
H0AB C0A H0AC 109.5 . . ?
Si1 C0B H0BA 109.5 . . ?
Si1 C0B H0BB 109.5 . . ?
H0BA C0B H0BB 109.5 . . ?
Si1 C0B H0BC 109.5 . . ?
H0BA C0B H0BC 109.5 . . ?
H0BB C0B H0BC 109.5 . . ?
C5 C2 C6 108.61(9) . . ?
C5 C2 C1 113.12(9) . . ?
C6 C2 C1 111.85(8) . . ?
C5 C2 C3 111.53(8) . . ?
C6 C2 C3 108.70(8) . . ?
C1 C2 C3 102.90(9) . . ?
C4 C3 C2 107.09(8) . . ?
C4 C3 H3A 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C4 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
N1 C4 C8 111.28(9) . . ?
N1 C4 C3 100.25(8) . . ?
C8 C4 C3 112.78(9) . . ?
N1 C4 C7 112.12(8) . . ?
C8 C4 C7 109.25(8) . . ?
C3 C4 C7 110.97(9) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 121.05(10) . . ?
C14 C9 N1 120.91(9) . . ?
C10 C9 N1 117.97(9) . . ?
C11 C10 C9 118.39(11) . . ?
C11 C10 C15 118.40(10) . . ?
C9 C10 C15 123.19(10) . . ?
C12 C11 C10 121.17(11) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.74(11) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 121.29(11) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C13 C14 C9 118.23(10) . . ?
C13 C14 C18 118.88(10) . . ?
C9 C14 C18 122.88(10) . . ?
C10 C15 C17 111.14(10) . . ?
C10 C15 C16 111.91(10) . . ?
C17 C15 C16 109.75(9) . . ?
C10 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 C19 110.44(9) . . ?
C14 C18 C20 112.75(10) . . ?
C19 C18 C20 109.84(10) . . ?
C14 C18 H18 107.9 . . ?
C19 C18 H18 107.9 . . ?
C20 C18 H18 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 107.10(8) . . ?
N2 C21 Si1 127.26(7) . . ?
C22 C21 Si1 124.81(7) . . ?
C25 C22 C26 108.49(10) . . ?
C25 C22 C21 113.17(9) . . ?
C26 C22 C21 111.43(10) . . ?
C25 C22 C23 112.13(10) . . ?
C26 C22 C23 108.42(10) . . ?
C21 C22 C23 103.07(8) . . ?
C24 C23 C22 107.11(9) . . ?
C24 C23 H23A 110.3 . . ?
C22 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C22 C23 H23B 110.3 . . ?
H23A C23 H23B 108.5 . . ?
N2 C24 C28 111.11(10) . . ?
N2 C24 C23 100.16(9) . . ?
C28 C24 C23 113.42(11) . . ?
N2 C24 C27 113.01(11) . . ?
C28 C24 C27 108.37(12) . . ?
C23 C24 C27 110.70(10) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 120.77(9) . . ?
C30 C29 N2 120.67(10) . . ?
C34 C29 N2 118.56(9) . . ?
C31 C30 C29 118.33(10) . . ?
C31 C30 C35 118.00(10) . . ?
C29 C30 C35 123.62(10) . . ?
C32 C31 C30 121.46(10) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C33 C32 C31 119.67(10) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 121.38(11) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 118.34(10) . . ?
C33 C34 C38 118.73(10) . . ?
C29 C34 C38 122.91(10) . . ?
C30 C35 C36 111.44(11) . . ?
C30 C35 C37 111.20(11) . . ?
C36 C35 C37 109.85(11) . . ?
C30 C35 H35 108.1 . . ?
C36 C35 H35 108.1 . . ?
C37 C35 H35 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 111.09(11) . . ?
C34 C38 C39 111.65(10) . . ?
C40 C38 C39 110.03(12) . . ?
C34 C38 H38 108.0 . . ?
C40 C38 H38 108.0 . . ?
C39 C38 H38 108.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.043

_shelxl_version_number           2014/6



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
