# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_1Si
_database_code_depnum_ccdc_archive 'CCDC 2334921'
loop_
_audit_author_name
_audit_author_address
'Takuya Kanetomo'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_1Si                 
;
PROBLEM: Short Inter XH3 .. XHn     H39C     ..H39C     .       1.96 Ang.
RESPONSE: This alert B results from the difficulty of perfectly solving the disordered state due to the van der Waals contact between the tert-butyl groups.
;
# Added during the CSD deposition process: Friday 23 February 2024 02:17 PM
# end Validation Reply Form

_audit_creation_date             2024-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
2,2?,7,7?-tetra(tert-butyl)-9,9?(10H,10?H)-spirobisilaacridine-10,10?-dioxyl
_chemical_formula_moiety         '2(C40 H48 N2 O2 Si)'
_chemical_formula_sum            'C80 H96 N4 O4 Si2'
_chemical_formula_weight         1233.78
_chemical_melting_point          481
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.26630(10)
_cell_length_b                   17.6483(2)
_cell_length_c                   18.7120(3)
_cell_angle_alpha                90.8560(10)
_cell_angle_beta                 96.4510(10)
_cell_angle_gamma                107.5730(10)
_cell_volume                     3519.75(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38818
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      29.7870
_cell_measurement_theta_min      2.3430
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 14 20 0.1331
14 1 8 0.1350
16 -9 -7 0.1651
6 -14 -21 0.1531
-9 -6 -16 0.1617
-15 11 10 0.1305
0 20 -15 0.0165
-2 -17 -15 0.1950
1 -19 17 0.0873

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            93816
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.649
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      93.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00 -42.00   0.50    6.75    --    0.80  33.00  73.00   52
  2  ω    -88.00  78.00   0.50    6.75    --    0.80  37.00-180.00  332
  3  ω    -89.00 -47.00   0.50    6.75    --    0.80  46.00   0.00   84
  4  ω    -33.00  -6.00   0.50    6.75    --    0.80  46.00   0.00   54
  5  ω     38.00  65.00   0.50    6.75    --    0.80  46.00   0.00   54
  6  ω    -79.00 -52.00   0.50    6.75    --    0.80  28.00 -90.00   54
  7  ω     24.00  54.00   0.50    6.75    --    0.80  28.00 -90.00   60
  8  ω    -55.00 -28.00   0.50    6.75    --    0.80  37.00 -30.00   54
  9  ω     -4.00  83.00   0.50    6.75    --    0.80  37.00 -30.00  174
 10  ω    -83.00  86.00   0.50    6.75    --    0.80  28.00  90.00  338
 11  ω    -33.00  -2.00   0.50    6.75    --    0.80  18.00 -90.00   62
 12  ω     36.00  61.00   0.50    6.75    --    0.80  33.00  73.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15340
_reflns_number_total             17594
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         17594
_refine_ls_number_restraints     639
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.017
_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)+(0.0505P)²+1.3828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1024
_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. Restrained distances
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 C37-C40A \\sim C37-C40
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C5 \\sim Si1 \\sim C6 \\sim C26 \\sim C7 \\sim C27 \\sim C1 \\sim C21 \\sim C25
\\sim C12 \\sim C8 \\sim C32 \\sim C28 \\sim C2 \\sim N1 \\sim C4 \\sim C22
\\sim N2 \\sim C24 \\sim C11 \\sim C9 \\sim C31 \\sim C29 \\sim C3 \\sim O1
\\sim C13 \\sim C23 \\sim O2 \\sim C33 \\sim C10 \\sim C17 \\sim C30 \\sim C37
\\sim C15 \\sim C16 \\sim C14 \\sim C34 \\sim C36 \\sim C35 \\sim C20 \\sim C18
\\sim C19 \\sim C18A \\sim C19A \\sim C38 \\sim C39 \\sim C40A \\sim C40:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C47 \\sim Si2 \\sim C46 \\sim C66 \\sim C67 \\sim C45 \\sim C41 \\sim C61 \\sim
C65 \\sim C52 \\sim C48 \\sim C68 \\sim C72 \\sim C44 \\sim C42 \\sim N3 \\sim
C62 \\sim N4 \\sim C64 \\sim C51 \\sim C49 \\sim C69 \\sim C71 \\sim C43 \\sim
C53 \\sim O3 \\sim C63 \\sim O4 \\sim C73 \\sim C50 \\sim C57 \\sim C70 \\sim
C77 \\sim C54 \\sim C56 \\sim C55 \\sim C76 \\sim C75 \\sim C74 \\sim C59 \\sim
C58 \\sim C60 \\sim C80 \\sim C79 \\sim C78: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 2A
4. Others
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 FVAR(1)
 Sof(C40)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C42(H42), C65(H65), C43(H43), C68(H68), C5(H5), C70(H70), C48(H48),
 C25(H25), C8(H8), C23(H23), C51(H51), C22(H22), C3(H3), C63(H63), C62(H62),
 C71(H71), C28(H28), C50(H50), C30(H30), C31(H31), C2(H2), C11(H11), C10(H10)
5.b Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C79(H79A,H79B,H79C), C15(H15A,H15B,H15C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C), C16(H16A,H16B,H16C), C76(H76A,
 H76B,H76C), C75(H75A,H75B,H75C), C14(H14A,H14B,H14C), C74(H74A,H74B,H74C),
 C34(H34A,H34B,H34C), C78(H78A,H78B,H78C), C36(H36A,H36B,H36C), C35(H35A,H35B,
 H35C), C59(H59A,H59B,H59C), C38(H38A,H38B,H38C), C58(H58A,H58B,H58C), C60(H60A,
 H60B,H60C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C), C18(H18A,H18B,H18C),
 C40A(H40A,H40B,H40C), C19(H19A,H19B,H19C), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F), C40(H40D,H40E,H40F)
;
_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
Si2 Si 0.39115(2) 0.51566(2) 0.22637(2) 0.01141(6) Uani 1 1 d . U . . .
Si1 Si 0.61382(2) 0.95686(2) 0.27642(2) 0.01273(6) Uani 1 1 d . U . . .
O3 O 0.28797(8) 0.73792(5) 0.26585(4) 0.02489(18) Uani 1 1 d . U . . .
O4 O 0.40349(8) 0.28502(5) 0.29554(5) 0.02609(18) Uani 1 1 d . U . . .
N3 N 0.32054(8) 0.67510(5) 0.25521(5) 0.01504(17) Uani 1 1 d . U . . .
O2 O 0.69736(10) 0.72485(5) 0.26406(5) 0.0331(2) Uani 1 1 d . U . . .
O1 O 0.61562(8) 1.19161(5) 0.20294(5) 0.0308(2) Uani 1 1 d . U . . .
N4 N 0.40561(8) 0.34833(5) 0.26164(5) 0.01643(17) Uani 1 1 d . U . . .
N2 N 0.66683(9) 0.78951(5) 0.26579(5) 0.01868(18) Uani 1 1 d . U . . .
N1 N 0.61108(9) 1.12760(5) 0.23620(5) 0.01905(18) Uani 1 1 d . U . . .
C44 C 0.45113(9) 0.66061(6) 0.05204(5) 0.01445(18) Uani 1 1 d . U . . .
C46 C 0.39955(9) 0.59965(6) 0.16711(5) 0.01281(18) Uani 1 1 d . U . . .
C72 C 0.52512(9) 0.40603(6) 0.25792(5) 0.01413(18) Uani 1 1 d . U . . .
C6 C 0.47452(9) 0.99117(6) 0.25361(5) 0.01384(18) Uani 1 1 d . U . . .
C66 C 0.27668(9) 0.41859(6) 0.19029(5) 0.01326(18) Uani 1 1 d . U . . .
C45 C 0.44053(9) 0.59870(6) 0.09927(5) 0.01442(18) Uani 1 1 d . U . . .
H45 H 0.462405 0.553475 0.084412 0.017 Uiso 1 1 calc R U . . .
C41 C 0.36590(9) 0.66684(6) 0.18811(5) 0.01355(18) Uani 1 1 d . U . . .
C26 C 0.58923(9) 0.87770(6) 0.34190(5) 0.01440(18) Uani 1 1 d . U . . .
C7 C 0.73645(9) 1.05308(6) 0.30605(5) 0.01472(18) Uani 1 1 d . U . . .
C42 C 0.37585(9) 0.72974(6) 0.14197(6) 0.01588(19) Uani 1 1 d . U . . .
H42 H 0.353658 0.775017 0.156317 0.019 Uiso 1 1 calc R U . . .
C1 C 0.49006(10) 1.07117(6) 0.23829(5) 0.01590(19) Uani 1 1 d . U . . .
C47 C 0.34052(9) 0.55032(6) 0.30835(5) 0.01367(18) Uani 1 1 d . U . . .
C61 C 0.29503(9) 0.34809(6) 0.21604(5) 0.01469(18) Uani 1 1 d . U . . .
C65 C 0.16993(9) 0.41125(6) 0.14071(5) 0.01427(18) Uani 1 1 d . U . . .
H65 H 0.156206 0.458194 0.122316 0.017 Uiso 1 1 calc R U . . .
C43 C 0.41787(9) 0.72623(6) 0.07560(6) 0.01619(19) Uani 1 1 d . U . . .
H43 H 0.424296 0.769562 0.045201 0.019 Uiso 1 1 calc R U . . .
C12 C 0.72292(10) 1.12401(6) 0.27825(6) 0.0173(2) Uani 1 1 d . U . . .
C21 C 0.61642(9) 0.80612(6) 0.32882(6) 0.01588(19) Uani 1 1 d . U . . .
C68 C 0.65681(9) 0.53648(6) 0.23654(5) 0.01391(18) Uani 1 1 d . U . . .
H68 H 0.666552 0.590624 0.227072 0.017 Uiso 1 1 calc R U . . .
C24 C 0.50976(10) 0.82575(6) 0.45486(6) 0.0171(2) Uani 1 1 d . U . . .
C52 C 0.30663(9) 0.62041(6) 0.31129(5) 0.01378(18) Uani 1 1 d . U . . .
C67 C 0.53639(9) 0.48557(6) 0.24263(5) 0.01302(18) Uani 1 1 d . U . . .
C5 C 0.35204(9) 0.94060(6) 0.25410(5) 0.01512(19) Uani 1 1 d . U . . .
H5 H 0.340097 0.886251 0.263649 0.018 Uiso 1 1 calc R U . . .
C32 C 0.68238(9) 0.83558(6) 0.20375(6) 0.01672(19) Uani 1 1 d . U . . .
C70 C 0.74712(10) 0.43135(6) 0.26066(5) 0.01673(19) Uani 1 1 d . U . . .
H70 H 0.818183 0.412693 0.266950 0.020 Uiso 1 1 calc R U . . .
C48 C 0.32412(10) 0.50198(6) 0.36773(5) 0.0173(2) Uani 1 1 d . U . . .
H48 H 0.349102 0.455195 0.366652 0.021 Uiso 1 1 calc R U . . .
C25 C 0.53653(9) 0.88506(6) 0.40491(6) 0.01603(19) Uani 1 1 d . U . . .
H25 H 0.517849 0.932996 0.414337 0.019 Uiso 1 1 calc R U . . .
C4 C 0.24632(9) 0.96688(6) 0.24108(5) 0.01602(19) Uani 1 1 d . U . . .
C69 C 0.76373(9) 0.51065(6) 0.24387(5) 0.01439(18) Uani 1 1 d . U . . .
C8 C 0.84782(9) 1.05806(6) 0.35057(6) 0.01668(19) Uani 1 1 d . U . . .
H8 H 0.857874 1.010741 0.370227 0.020 Uiso 1 1 calc R U . . .
C23 C 0.54127(10) 0.75677(6) 0.44030(6) 0.0193(2) Uani 1 1 d . U . . .
H23 H 0.526401 0.715747 0.473533 0.023 Uiso 1 1 calc R U . . .
C51 C 0.25461(10) 0.63927(6) 0.37136(6) 0.0173(2) Uani 1 1 d . U . . .
H51 H 0.231334 0.686638 0.373275 0.021 Uiso 1 1 calc R U . . .
C22 C 0.59362(10) 0.74672(6) 0.37865(6) 0.0193(2) Uani 1 1 d . U . . .
H22 H 0.614125 0.699211 0.370199 0.023 Uiso 1 1 calc R U . . .
C77 C 0.89194(9) 0.56820(6) 0.23304(6) 0.0171(2) Uani 1 1 d . U . . .
C27 C 0.65868(9) 0.90919(6) 0.19914(6) 0.01601(19) Uani 1 1 d . U . . .
C64 C 0.08319(9) 0.33770(6) 0.11739(5) 0.01625(19) Uani 1 1 d . U . . .
C3 C 0.26738(10) 1.04733(6) 0.22721(6) 0.0193(2) Uani 1 1 d . U . . .
H3 H 0.197536 1.067003 0.219084 0.023 Uiso 1 1 calc R U . . .
C63 C 0.10275(10) 0.26977(6) 0.14806(6) 0.0207(2) Uani 1 1 d . U . . .
H63 H 0.042809 0.219311 0.134921 0.025 Uiso 1 1 calc R U . . .
C62 C 0.20631(10) 0.27394(6) 0.19673(6) 0.0200(2) Uani 1 1 d . U . . .
H62 H 0.217234 0.227048 0.216874 0.024 Uiso 1 1 calc R U . . .
C49 C 0.27307(10) 0.51925(6) 0.42810(5) 0.0181(2) Uani 1 1 d . U . . .
C53 C 0.49494(10) 0.65347(6) -0.02159(5) 0.0173(2) Uani 1 1 d . U . . .
C73 C -0.02913(10) 0.32738(6) 0.05977(6) 0.0186(2) Uani 1 1 d . U . . .
C71 C 0.62995(10) 0.37928(6) 0.26837(5) 0.01669(19) Uani 1 1 d . U . . .
H71 H 0.621203 0.325983 0.280631 0.020 Uiso 1 1 calc R U . . .
C28 C 0.67928(10) 0.94925(7) 0.13559(6) 0.0208(2) Uani 1 1 d . U . . .
H28 H 0.660634 0.998131 0.131317 0.025 Uiso 1 1 calc R U . . .
C33 C 0.44774(10) 0.83781(7) 0.52115(6) 0.0199(2) Uani 1 1 d . U . . .
C9 C 0.94463(10) 1.12945(6) 0.36733(6) 0.0191(2) Uani 1 1 d . U . . .
C50 C 0.23734(10) 0.58891(7) 0.42761(6) 0.0189(2) Uani 1 1 d . U . . .
H50 H 0.200063 0.601808 0.467302 0.023 Uiso 1 1 calc R U . . .
C30 C 0.74893(11) 0.84771(7) 0.08544(6) 0.0237(2) Uani 1 1 d . U . . .
H30 H 0.781036 0.826789 0.047476 0.028 Uiso 1 1 calc R U . . .
C13 C 0.11492(10) 0.90825(7) 0.24242(6) 0.0195(2) Uani 1 1 d . U . . .
C31 C 0.72645(10) 0.80490(7) 0.14614(6) 0.0212(2) Uani 1 1 d . U . . .
H31 H 0.740808 0.754615 0.148955 0.025 Uiso 1 1 calc R U . . .
C80 C 0.99333(10) 0.52637(7) 0.23442(7) 0.0235(2) Uani 1 1 d . U . . .
H80A H 1.006951 0.506794 0.282439 0.035 Uiso 1 1 calc R U . . .
H80B H 1.071733 0.564099 0.223039 0.035 Uiso 1 1 calc R U . . .
H80C H 0.966068 0.481480 0.198675 0.035 Uiso 1 1 calc R U . . .
C79 C 0.93271(11) 0.63511(7) 0.29275(7) 0.0241(2) Uani 1 1 d . U . . .
H79A H 0.869866 0.663368 0.291507 0.036 Uiso 1 1 calc R U . . .
H79B H 1.013885 0.672457 0.284999 0.036 Uiso 1 1 calc R U . . .
H79C H 0.940339 0.612096 0.339744 0.036 Uiso 1 1 calc R U . . .
C15 C 0.10732(11) 0.86777(7) 0.31484(7) 0.0255(2) Uani 1 1 d . U . . .
H15A H 0.022049 0.832141 0.316247 0.038 Uiso 1 1 calc R U . . .
H15B H 0.128306 0.908442 0.354362 0.038 Uiso 1 1 calc R U . . .
H15C H 0.166774 0.836965 0.319997 0.038 Uiso 1 1 calc R U . . .
C29 C 0.72603(11) 0.92093(7) 0.07792(6) 0.0237(2) Uani 1 1 d . U . . .
C2 C 0.38681(10) 1.09915(6) 0.22496(6) 0.0199(2) Uani 1 1 d . U . . .
H2 H 0.398254 1.153211 0.214455 0.024 Uiso 1 1 calc R U . . .
C57 C 0.24940(12) 0.46398(7) 0.49077(6) 0.0246(2) Uani 1 1 d . U . . .
C54 C 0.51128(11) 0.72914(7) -0.06368(6) 0.0211(2) Uani 1 1 d . U . . .
H54A H 0.572447 0.774218 -0.035510 0.032 Uiso 1 1 calc R U . . .
H54B H 0.430543 0.739748 -0.072736 0.032 Uiso 1 1 calc R U . . .
H54C H 0.541297 0.721789 -0.109669 0.032 Uiso 1 1 calc R U . . .
C56 C 0.62258(11) 0.63713(7) -0.01148(6) 0.0236(2) Uani 1 1 d . U . . .
H56A H 0.650067 0.631963 -0.058682 0.035 Uiso 1 1 calc R U . . .
H56B H 0.614071 0.587683 0.013468 0.035 Uiso 1 1 calc R U . . .
H56C H 0.684720 0.681359 0.017193 0.035 Uiso 1 1 calc R U . . .
C11 C 0.82025(11) 1.19592(7) 0.29176(7) 0.0258(2) Uani 1 1 d . U . . .
H11 H 0.812040 1.243126 0.270947 0.031 Uiso 1 1 calc R U . . .
C55 C 0.39621(12) 0.58417(7) -0.06589(6) 0.0244(2) Uani 1 1 d . U . . .
H55A H 0.316421 0.596131 -0.073876 0.037 Uiso 1 1 calc R U . . .
H55B H 0.384668 0.535322 -0.039658 0.037 Uiso 1 1 calc R U . . .
H55C H 0.424591 0.576859 -0.112406 0.037 Uiso 1 1 calc R U . . .
C16 C 0.08924(11) 0.84390(7) 0.18105(7) 0.0258(2) Uani 1 1 d . U . . .
H16A H 0.151491 0.815249 0.188131 0.039 Uiso 1 1 calc R U . . .
H16B H 0.094919 0.869168 0.134749 0.039 Uiso 1 1 calc R U . . .
H16C H 0.005001 0.806413 0.181296 0.039 Uiso 1 1 calc R U . . .
C76 C -0.01658(12) 0.27457(7) -0.00351(6) 0.0255(2) Uani 1 1 d . U . . .
H76A H 0.061438 0.300261 -0.023729 0.038 Uiso 1 1 calc R U . . .
H76B H -0.088114 0.267211 -0.040774 0.038 Uiso 1 1 calc R U . . .
H76C H -0.015074 0.222670 0.013727 0.038 Uiso 1 1 calc R U . . .
C75 C -0.15116(10) 0.28674(8) 0.09180(7) 0.0263(2) Uani 1 1 d . U . . .
H75A H -0.147663 0.235905 0.110791 0.039 Uiso 1 1 calc R U . . .
H75B H -0.222713 0.277182 0.054190 0.039 Uiso 1 1 calc R U . . .
H75C H -0.160850 0.321235 0.130817 0.039 Uiso 1 1 calc R U . . .
C14 C 0.01296(11) 0.94987(7) 0.23185(7) 0.0267(2) Uani 1 1 d . U . . .
H14A H -0.069041 0.911337 0.236002 0.040 Uiso 1 1 calc R U . . .
H14B H 0.012150 0.971729 0.184018 0.040 Uiso 1 1 calc R U . . .
H14C H 0.030746 0.993097 0.268774 0.040 Uiso 1 1 calc R U . . .
C10 C 0.92816(11) 1.19750(7) 0.33558(7) 0.0266(2) Uani 1 1 d . U . . .
H10 H 0.993579 1.246518 0.344514 0.032 Uiso 1 1 calc R U . . .
C17 C 1.06117(10) 1.13603(7) 0.42104(6) 0.0224(2) Uani 1 1 d D U . . .
C74 C -0.03574(11) 0.40664(7) 0.03043(6) 0.0235(2) Uani 1 1 d . U . . .
H74A H -0.045823 0.440799 0.069602 0.035 Uiso 1 1 calc R U . . .
H74B H -0.107418 0.396880 -0.007113 0.035 Uiso 1 1 calc R U . . .
H74C H 0.041800 0.433011 0.010020 0.035 Uiso 1 1 calc R U . . .
C34 C 0.32111(11) 0.85178(8) 0.49665(6) 0.0258(2) Uani 1 1 d . U . . .
H34A H 0.265149 0.804657 0.468607 0.039 Uiso 1 1 calc R U . . .
H34B H 0.334825 0.898062 0.466782 0.039 Uiso 1 1 calc R U . . .
H34C H 0.282822 0.861488 0.538989 0.039 Uiso 1 1 calc R U . . .
C78 C 0.88241(11) 0.60505(8) 0.15939(7) 0.0274(2) Uani 1 1 d . U . . .
H78A H 0.856002 0.562708 0.121165 0.041 Uiso 1 1 calc R U . . .
H78B H 0.964444 0.641703 0.152182 0.041 Uiso 1 1 calc R U . . .
H78C H 0.820717 0.634192 0.157925 0.041 Uiso 1 1 calc R U . . .
C36 C 0.42324(13) 0.76586(8) 0.56859(7) 0.0288(3) Uani 1 1 d . U . . .
H36A H 0.382780 0.776178 0.609801 0.043 Uiso 1 1 calc R U . . .
H36B H 0.503032 0.756881 0.585927 0.043 Uiso 1 1 calc R U . . .
H36C H 0.368276 0.718570 0.540363 0.043 Uiso 1 1 calc R U . . .
C35 C 0.53430(12) 0.91075(7) 0.56703(6) 0.0253(2) Uani 1 1 d . U . . .
H35A H 0.554212 0.957015 0.537166 0.038 Uiso 1 1 calc R U . . .
H35B H 0.611962 0.900000 0.586033 0.038 Uiso 1 1 calc R U . . .
H35C H 0.491873 0.921704 0.607108 0.038 Uiso 1 1 calc R U . . .
C59 C 0.32477(15) 0.40485(9) 0.49200(7) 0.0364(3) Uani 1 1 d . U . . .
H59A H 0.307083 0.371070 0.533011 0.055 Uiso 1 1 calc R U . . .
H59B H 0.414551 0.434052 0.496598 0.055 Uiso 1 1 calc R U . . .
H59C H 0.300958 0.371557 0.447165 0.055 Uiso 1 1 calc R U . . .
C37 C 0.75201(15) 0.96943(8) 0.01128(7) 0.0359(3) Uani 1 1 d D U . . .
C38 C 0.83122(13) 0.93805(9) -0.03599(7) 0.0355(3) Uani 1 1 d . U . . .
H38A H 0.906483 0.934080 -0.006489 0.053 Uiso 1 1 calc R U . . .
H38B H 0.855919 0.974652 -0.074360 0.053 Uiso 1 1 calc R U . . .
H38C H 0.781948 0.885349 -0.057360 0.053 Uiso 1 1 calc R U . . .
C58 C 0.10901(14) 0.41787(9) 0.48257(9) 0.0414(3) Uani 1 1 d . U . . .
H58A H 0.085773 0.386141 0.436869 0.062 Uiso 1 1 calc R U . . .
H58B H 0.060406 0.455462 0.483079 0.062 Uiso 1 1 calc R U . . .
H58C H 0.091139 0.382545 0.522539 0.062 Uiso 1 1 calc R U . . .
C60 C 0.28712(19) 0.51276(9) 0.56297(7) 0.0461(4) Uani 1 1 d . U . . .
H60A H 0.278698 0.476614 0.602640 0.069 Uiso 1 1 calc R U . . .
H60B H 0.232314 0.546104 0.566740 0.069 Uiso 1 1 calc R U . . .
H60C H 0.374394 0.546673 0.565568 0.069 Uiso 1 1 calc R U . . .
C20 C 1.09020(17) 1.05772(9) 0.42827(11) 0.0573(5) Uani 1 1 d . U . . .
H20A H 1.017269 1.017096 0.442594 0.086 Uiso 1 1 calc R U . . .
H20B H 1.162470 1.064580 0.464919 0.086 Uiso 1 1 calc R U . . .
H20C H 1.109603 1.040911 0.381970 0.086 Uiso 1 1 calc R U . . .
C39 C 0.62801(19) 0.96517(13) -0.03381(9) 0.0610(6) Uani 1 1 d . U . . .
H39A H 0.584529 0.910001 -0.051169 0.092 Uiso 1 1 calc R U . . .
H39B H 0.644799 0.998772 -0.075009 0.092 Uiso 1 1 calc R U . . .
H39C H 0.575244 0.984028 -0.004138 0.092 Uiso 1 1 calc R U . . .
C18 C 1.1783(4) 1.1859(3) 0.3873(3) 0.0282(8) Uani 0.545(12) 1 d D U P A 1
H18A H 1.185797 1.157983 0.343113 0.042 Uiso 0.545(12) 1 calc R U P A 1
H18B H 1.253724 1.193114 0.421607 0.042 Uiso 0.545(12) 1 calc R U P A 1
H18C H 1.169314 1.238027 0.375750 0.042 Uiso 0.545(12) 1 calc R U P A 1
C40A C 0.7778(16) 1.0593(5) 0.0232(5) 0.049(3) Uani 0.298(15) 1 d D U P B 4
H40A H 0.704817 1.069620 0.040358 0.073 Uiso 0.298(15) 1 calc R U P B 4
H40B H 0.793873 1.085145 -0.022232 0.073 Uiso 0.298(15) 1 calc R U P B 4
H40C H 0.851377 1.080716 0.059220 0.073 Uiso 0.298(15) 1 calc R U P B 4
C19 C 1.0518(4) 1.1818(5) 0.49012(19) 0.0373(11) Uani 0.545(12) 1 d D U P A 1
H19A H 1.045987 1.234561 0.478057 0.056 Uiso 0.545(12) 1 calc R U P A 1
H19B H 1.126580 1.187816 0.524649 0.056 Uiso 0.545(12) 1 calc R U P A 1
H19C H 0.976909 1.152237 0.511467 0.056 Uiso 0.545(12) 1 calc R U P A 1
C18A C 1.1743(5) 1.2058(4) 0.4113(5) 0.0428(16) Uani 0.455(12) 1 d D U P A 2
H18D H 1.194839 1.203307 0.362018 0.064 Uiso 0.455(12) 1 calc R U P A 2
H18E H 1.245773 1.203687 0.445421 0.064 Uiso 0.455(12) 1 calc R U P A 2
H18F H 1.155511 1.255564 0.420290 0.064 Uiso 0.455(12) 1 calc R U P A 2
C19A C 1.0218(6) 1.1441(4) 0.4971(2) 0.0314(12) Uani 0.455(12) 1 d D U P A 2
H19D H 0.995520 1.192027 0.500711 0.047 Uiso 0.455(12) 1 calc R U P A 2
H19E H 1.093022 1.148210 0.533729 0.047 Uiso 0.455(12) 1 calc R U P A 2
H19F H 0.951862 1.097237 0.504689 0.047 Uiso 0.455(12) 1 calc R U P A 2
C40 C 0.8394(6) 1.05552(16) 0.0392(2) 0.0428(11) Uani 0.702(15) 1 d D U P B 3
H40D H 0.792330 1.082067 0.066225 0.064 Uiso 0.702(15) 1 calc R U P B 3
H40E H 0.867674 1.086718 -0.001989 0.064 Uiso 0.702(15) 1 calc R U P B 3
H40F H 0.912429 1.051040 0.070641 0.064 Uiso 0.702(15) 1 calc R U P B 3


_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
Si2 C46 1.8503(10) . ?
Si2 C66 1.8680(10) . ?
Si2 C47 1.8525(10) . ?
Si2 C67 1.8628(10) . ?
Si1 C6 1.8555(10) . ?
Si1 C26 1.8503(10) . ?
Si1 C7 1.8662(10) . ?
Si1 C27 1.8546(10) . ?
O3 N3 1.2879(11) . ?
O4 N4 1.2882(11) . ?
N3 C41 1.4292(12) . ?
N3 C52 1.4260(13) . ?
O2 N2 1.2885(12) . ?
O1 N1 1.2881(12) . ?
N4 C72 1.4318(13) . ?
N4 C61 1.4277(13) . ?
N2 C21 1.4283(13) . ?
N2 C32 1.4238(14) . ?
N1 C1 1.4303(13) . ?
N1 C12 1.4276(13) . ?
C44 C45 1.4011(14) . ?
C44 C43 1.3998(14) . ?
C44 C53 1.5307(14) . ?
C46 C45 1.4002(13) . ?
C46 C41 1.4125(13) . ?
C72 C67 1.4075(13) . ?
C72 C71 1.3941(14) . ?
C6 C1 1.4072(14) . ?
C6 C5 1.4001(14) . ?
C66 C61 1.4049(13) . ?
C66 C65 1.4056(14) . ?
C45 H45 0.9500 . ?
C41 C42 1.4019(14) . ?
C26 C21 1.4110(14) . ?
C26 C25 1.3996(14) . ?
C7 C12 1.4061(14) . ?
C7 C8 1.4044(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.3849(14) . ?
C1 C2 1.3944(14) . ?
C47 C52 1.4024(14) . ?
C47 C48 1.4057(14) . ?
C61 C62 1.3989(14) . ?
C65 H65 0.9500 . ?
C65 C64 1.3970(14) . ?
C43 H43 0.9500 . ?
C12 C11 1.4017(15) . ?
C21 C22 1.3982(15) . ?
C68 H68 0.9500 . ?
C68 C67 1.4009(14) . ?
C68 C69 1.4050(13) . ?
C24 C25 1.4006(14) . ?
C24 C23 1.3982(15) . ?
C24 C33 1.5327(15) . ?
C52 C51 1.4044(14) . ?
C5 H5 0.9500 . ?
C5 C4 1.4019(14) . ?
C32 C27 1.4049(14) . ?
C32 C31 1.4025(15) . ?
C70 H70 0.9500 . ?
C70 C69 1.4002(14) . ?
C70 C71 1.3864(15) . ?
C48 H48 0.9500 . ?
C48 C49 1.3934(14) . ?
C25 H25 0.9500 . ?
C4 C3 1.4002(15) . ?
C4 C13 1.5320(14) . ?
C69 C77 1.5314(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.3988(14) . ?
C23 H23 0.9500 . ?
C23 C22 1.3857(16) . ?
C51 H51 0.9500 . ?
C51 C50 1.3803(15) . ?
C22 H22 0.9500 . ?
C77 C80 1.5342(14) . ?
C77 C79 1.5399(15) . ?
C77 C78 1.5393(15) . ?
C27 C28 1.3985(15) . ?
C64 C63 1.4024(15) . ?
C64 C73 1.5314(14) . ?
C3 H3 0.9500 . ?
C3 C2 1.3855(16) . ?
C63 H63 0.9500 . ?
C63 C62 1.3797(15) . ?
C62 H62 0.9500 . ?
C49 C50 1.4042(15) . ?
C49 C57 1.5313(15) . ?
C53 C54 1.5339(14) . ?
C53 C56 1.5420(15) . ?
C53 C55 1.5367(15) . ?
C73 C76 1.5411(16) . ?
C73 C75 1.5383(15) . ?
C73 C74 1.5297(15) . ?
C71 H71 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.4007(15) . ?
C33 C34 1.5411(15) . ?
C33 C36 1.5342(15) . ?
C33 C35 1.5381(16) . ?
C9 C10 1.4004(16) . ?
C9 C17 1.5347(15) . ?
C50 H50 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.3784(17) . ?
C30 C29 1.3981(17) . ?
C13 C15 1.5403(16) . ?
C13 C16 1.5426(16) . ?
C13 C14 1.5366(15) . ?
C31 H31 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 C37 1.5283(17) . ?
C2 H2 0.9500 . ?
C57 C59 1.5304(17) . ?
C57 C58 1.5336(19) . ?
C57 C60 1.5370(18) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.3805(17) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 H10 0.9500 . ?
C17 C20 1.5179(19) . ?
C17 C18 1.555(4) . ?
C17 C19 1.545(4) . ?
C17 C18A 1.511(5) . ?
C17 C19A 1.554(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C37 C38 1.5318(18) . ?
C37 C39 1.529(3) . ?
C37 C40A 1.532(9) . ?
C37 C40 1.584(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 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
C46 Si2 C66 114.87(4) . . ?
C46 Si2 C47 102.16(4) . . ?
C46 Si2 C67 115.83(4) . . ?
C47 Si2 C66 109.94(4) . . ?
C47 Si2 C67 114.63(4) . . ?
C67 Si2 C66 99.86(4) . . ?
C6 Si1 C7 100.90(5) . . ?
C26 Si1 C6 113.39(5) . . ?
C26 Si1 C7 116.55(5) . . ?
C26 Si1 C27 102.16(5) . . ?
C27 Si1 C6 114.00(5) . . ?
C27 Si1 C7 110.36(5) . . ?
O3 N3 C41 116.75(8) . . ?
O3 N3 C52 116.72(8) . . ?
C52 N3 C41 126.53(8) . . ?
O4 N4 C72 117.77(8) . . ?
O4 N4 C61 117.70(8) . . ?
C61 N4 C72 122.73(8) . . ?
O2 N2 C21 116.51(9) . . ?
O2 N2 C32 116.83(9) . . ?
C32 N2 C21 126.61(9) . . ?
O1 N1 C1 117.27(9) . . ?
O1 N1 C12 117.74(9) . . ?
C12 N1 C1 124.10(8) . . ?
C45 C44 C53 119.89(9) . . ?
C43 C44 C45 116.59(9) . . ?
C43 C44 C53 123.51(9) . . ?
C45 C46 Si2 120.61(7) . . ?
C45 C46 C41 117.49(9) . . ?
C41 C46 Si2 121.90(7) . . ?
C67 C72 N4 121.76(9) . . ?
C71 C72 N4 116.82(9) . . ?
C71 C72 C67 121.39(9) . . ?
C1 C6 Si1 120.09(7) . . ?
C5 C6 Si1 122.09(7) . . ?
C5 C6 C1 117.76(9) . . ?
C61 C66 Si2 118.38(7) . . ?
C61 C66 C65 117.37(9) . . ?
C65 C66 Si2 124.21(7) . . ?
C44 C45 H45 118.1 . . ?
C46 C45 C44 123.76(9) . . ?
C46 C45 H45 118.1 . . ?
C46 C41 N3 123.45(9) . . ?
C42 C41 N3 116.61(9) . . ?
C42 C41 C46 119.94(9) . . ?
C21 C26 Si1 121.70(8) . . ?
C25 C26 Si1 120.87(7) . . ?
C25 C26 C21 117.35(9) . . ?
C12 C7 Si1 119.09(8) . . ?
C8 C7 Si1 123.20(8) . . ?
C8 C7 C12 117.50(9) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.36(9) . . ?
C43 C42 H42 119.8 . . ?
C6 C1 N1 122.18(9) . . ?
C2 C1 N1 116.86(9) . . ?
C2 C1 C6 120.97(9) . . ?
C52 C47 Si2 122.16(7) . . ?
C52 C47 C48 117.94(9) . . ?
C48 C47 Si2 119.64(7) . . ?
C66 C61 N4 121.90(9) . . ?
C62 C61 N4 116.86(9) . . ?
C62 C61 C66 121.23(9) . . ?
C66 C65 H65 118.7 . . ?
C64 C65 C66 122.64(9) . . ?
C64 C65 H65 118.7 . . ?
C44 C43 H43 119.1 . . ?
C42 C43 C44 121.85(9) . . ?
C42 C43 H43 119.1 . . ?
C7 C12 N1 122.82(9) . . ?
C11 C12 N1 116.44(9) . . ?
C11 C12 C7 120.74(10) . . ?
C26 C21 N2 123.40(9) . . ?
C22 C21 N2 116.44(9) . . ?
C22 C21 C26 120.15(10) . . ?
C67 C68 H68 118.7 . . ?
C67 C68 C69 122.61(9) . . ?
C69 C68 H68 118.7 . . ?
C25 C24 C33 120.14(9) . . ?
C23 C24 C25 116.71(10) . . ?
C23 C24 C33 123.15(9) . . ?
C47 C52 N3 123.43(9) . . ?
C47 C52 C51 120.02(9) . . ?
C51 C52 N3 116.54(9) . . ?
C72 C67 Si2 118.68(7) . . ?
C68 C67 Si2 123.79(7) . . ?
C68 C67 C72 117.43(9) . . ?
C6 C5 H5 118.7 . . ?
C6 C5 C4 122.68(9) . . ?
C4 C5 H5 118.7 . . ?
C27 C32 N2 123.26(9) . . ?
C31 C32 N2 116.61(9) . . ?
C31 C32 C27 120.12(10) . . ?
C69 C70 H70 119.0 . . ?
C71 C70 H70 119.0 . . ?
C71 C70 C69 121.90(9) . . ?
C47 C48 H48 118.4 . . ?
C49 C48 C47 123.29(10) . . ?
C49 C48 H48 118.4 . . ?
C26 C25 C24 123.72(9) . . ?
C26 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
C5 C4 C13 119.92(9) . . ?
C3 C4 C5 117.14(9) . . ?
C3 C4 C13 122.94(9) . . ?
C68 C69 C77 120.14(9) . . ?
C70 C69 C68 117.36(9) . . ?
C70 C69 C77 122.49(9) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.06(10) . . ?
C9 C8 H8 118.5 . . ?
C24 C23 H23 119.2 . . ?
C22 C23 C24 121.68(10) . . ?
C22 C23 H23 119.2 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 119.93(10) . . ?
C50 C51 H51 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.35(10) . . ?
C23 C22 H22 119.8 . . ?
C69 C77 C80 112.15(9) . . ?
C69 C77 C79 109.74(9) . . ?
C69 C77 C78 109.27(8) . . ?
C80 C77 C79 108.66(9) . . ?
C80 C77 C78 107.88(9) . . ?
C78 C77 C79 109.09(10) . . ?
C32 C27 Si1 122.00(8) . . ?
C28 C27 Si1 120.05(8) . . ?
C28 C27 C32 117.78(10) . . ?
C65 C64 C63 117.36(9) . . ?
C65 C64 C73 123.83(9) . . ?
C63 C64 C73 118.80(9) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 C4 122.11(10) . . ?
C2 C3 H3 118.9 . . ?
C64 C63 H63 119.0 . . ?
C62 C63 C64 122.05(10) . . ?
C62 C63 H63 119.0 . . ?
C61 C62 H62 120.4 . . ?
C63 C62 C61 119.16(10) . . ?
C63 C62 H62 120.4 . . ?
C48 C49 C50 116.60(9) . . ?
C48 C49 C57 122.82(10) . . ?
C50 C49 C57 120.50(9) . . ?
C44 C53 C54 112.90(9) . . ?
C44 C53 C56 109.55(8) . . ?
C44 C53 C55 108.19(8) . . ?
C54 C53 C56 107.64(9) . . ?
C54 C53 C55 108.49(9) . . ?
C55 C53 C56 110.04(9) . . ?
C64 C73 C76 108.52(9) . . ?
C64 C73 C75 109.42(9) . . ?
C75 C73 C76 109.43(9) . . ?
C74 C73 C64 112.48(9) . . ?
C74 C73 C76 108.01(9) . . ?
C74 C73 C75 108.94(9) . . ?
C72 C71 H71 120.4 . . ?
C70 C71 C72 119.23(9) . . ?
C70 C71 H71 120.4 . . ?
C27 C28 H28 118.3 . . ?
C27 C28 C29 123.31(11) . . ?
C29 C28 H28 118.3 . . ?
C24 C33 C34 109.39(9) . . ?
C24 C33 C36 112.57(9) . . ?
C24 C33 C35 109.09(9) . . ?
C36 C33 C34 108.15(10) . . ?
C36 C33 C35 108.07(9) . . ?
C35 C33 C34 109.52(10) . . ?
C8 C9 C10 116.84(10) . . ?
C8 C9 C17 122.93(10) . . ?
C10 C9 C17 120.15(10) . . ?
C51 C50 C49 122.16(10) . . ?
C51 C50 H50 118.9 . . ?
C49 C50 H50 118.9 . . ?
C31 C30 H30 118.9 . . ?
C31 C30 C29 122.15(10) . . ?
C29 C30 H30 118.9 . . ?
C4 C13 C15 109.84(9) . . ?
C4 C13 C16 108.99(9) . . ?
C4 C13 C14 111.74(9) . . ?
C15 C13 C16 108.86(10) . . ?
C14 C13 C15 108.92(9) . . ?
C14 C13 C16 108.44(9) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.98(10) . . ?
C30 C31 H31 120.0 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 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 . . ?
C28 C29 C37 120.73(11) . . ?
C30 C29 C28 116.62(11) . . ?
C30 C29 C37 122.65(10) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.33(10) . . ?
C3 C2 H2 120.3 . . ?
C49 C57 C58 107.86(10) . . ?
C49 C57 C60 110.25(10) . . ?
C59 C57 C49 112.37(9) . . ?
C59 C57 C58 109.17(11) . . ?
C59 C57 C60 107.38(12) . . ?
C58 C57 C60 109.80(12) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C12 C11 H11 120.3 . . ?
C10 C11 C12 119.39(10) . . ?
C10 C11 H11 120.3 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
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 . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.36(10) . . ?
C11 C10 H10 118.8 . . ?
C9 C17 C18 108.0(2) . . ?
C9 C17 C19 108.30(16) . . ?
C9 C17 C19A 106.01(19) . . ?
C20 C17 C9 112.86(10) . . ?
C20 C17 C18 100.2(2) . . ?
C20 C17 C19 118.6(3) . . ?
C20 C17 C19A 98.9(2) . . ?
C19 C17 C18 108.1(2) . . ?
C18A C17 C9 114.6(2) . . ?
C18A C17 C20 113.6(3) . . ?
C18A C17 C19A 109.3(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C29 C37 C38 111.65(12) . . ?
C29 C37 C39 109.70(12) . . ?
C29 C37 C40A 115.5(3) . . ?
C29 C37 C40 106.58(18) . . ?
C38 C37 C40A 119.8(5) . . ?
C38 C37 C40 104.30(19) . . ?
C39 C37 C38 108.27(12) . . ?
C39 C37 C40A 88.9(7) . . ?
C39 C37 C40 116.3(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C37 C40 H40D 109.5 . . ?
C37 C40 H40E 109.5 . . ?
C37 C40 H40F 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si2 C46 C45 C44 -178.98(8) . . . . ?
Si2 C46 C41 N3 -1.38(13) . . . . ?
Si2 C46 C41 C42 178.87(7) . . . . ?
Si2 C66 C61 N4 -7.79(13) . . . . ?
Si2 C66 C61 C62 173.58(8) . . . . ?
Si2 C66 C65 C64 -176.98(8) . . . . ?
Si2 C47 C52 N3 -6.89(14) . . . . ?
Si2 C47 C52 C51 172.33(8) . . . . ?
Si2 C47 C48 C49 -172.59(8) . . . . ?
Si1 C6 C1 N1 3.04(14) . . . . ?
Si1 C6 C1 C2 -176.40(8) . . . . ?
Si1 C6 C5 C4 176.19(8) . . . . ?
Si1 C26 C21 N2 1.34(14) . . . . ?
Si1 C26 C21 C22 -178.34(8) . . . . ?
Si1 C26 C25 C24 176.75(8) . . . . ?
Si1 C7 C12 N1 9.16(14) . . . . ?
Si1 C7 C12 C11 -171.69(9) . . . . ?
Si1 C7 C8 C9 173.95(8) . . . . ?
Si1 C27 C28 C29 173.04(9) . . . . ?
O3 N3 C41 C46 -176.91(9) . . . . ?
O3 N3 C41 C42 2.85(13) . . . . ?
O3 N3 C52 C47 -178.56(9) . . . . ?
O3 N3 C52 C51 2.19(13) . . . . ?
O4 N4 C72 C67 -160.15(9) . . . . ?
O4 N4 C72 C71 21.43(14) . . . . ?
O4 N4 C61 C66 164.87(9) . . . . ?
O4 N4 C61 C62 -16.44(14) . . . . ?
N3 C41 C42 C43 -179.39(9) . . . . ?
N3 C52 C51 C50 179.53(9) . . . . ?
O2 N2 C21 C26 174.01(10) . . . . ?
O2 N2 C21 C22 -6.30(14) . . . . ?
O2 N2 C32 C27 -176.92(10) . . . . ?
O2 N2 C32 C31 1.57(14) . . . . ?
O1 N1 C1 C6 161.12(10) . . . . ?
O1 N1 C1 C2 -19.43(14) . . . . ?
O1 N1 C12 C7 -168.10(10) . . . . ?
O1 N1 C12 C11 12.71(15) . . . . ?
N4 C72 C67 Si2 -0.37(13) . . . . ?
N4 C72 C67 C68 -176.81(9) . . . . ?
N4 C72 C71 C70 175.79(9) . . . . ?
N4 C61 C62 C63 -174.71(10) . . . . ?
N2 C21 C22 C23 -178.06(9) . . . . ?
N2 C32 C27 Si1 3.92(14) . . . . ?
N2 C32 C27 C28 179.09(9) . . . . ?
N2 C32 C31 C30 -177.26(10) . . . . ?
N1 C1 C2 C3 -179.18(10) . . . . ?
N1 C12 C11 C10 176.23(11) . . . . ?
C46 Si2 C66 C61 156.77(7) . . . . ?
C46 Si2 C66 C65 -25.71(10) . . . . ?
C46 Si2 C47 C52 6.48(9) . . . . ?
C46 Si2 C47 C48 -179.43(8) . . . . ?
C46 Si2 C67 C72 -152.07(7) . . . . ?
C46 Si2 C67 C68 24.14(10) . . . . ?
C46 C41 C42 C43 0.38(15) . . . . ?
C72 N4 C61 C66 -30.76(15) . . . . ?
C72 N4 C61 C62 147.93(10) . . . . ?
C6 Si1 C26 C21 128.90(8) . . . . ?
C6 Si1 C26 C25 -47.75(9) . . . . ?
C6 Si1 C7 C12 -27.08(9) . . . . ?
C6 Si1 C7 C8 158.30(9) . . . . ?
C6 Si1 C27 C32 -131.04(8) . . . . ?
C6 Si1 C27 C28 53.90(10) . . . . ?
C6 C1 C2 C3 0.29(16) . . . . ?
C6 C5 C4 C3 -0.01(15) . . . . ?
C6 C5 C4 C13 179.98(9) . . . . ?
C66 Si2 C46 C45 -63.82(9) . . . . ?
C66 Si2 C46 C41 116.46(8) . . . . ?
C66 Si2 C47 C52 -115.91(8) . . . . ?
C66 Si2 C47 C48 58.17(9) . . . . ?
C66 Si2 C67 C72 -28.13(8) . . . . ?
C66 Si2 C67 C68 148.08(8) . . . . ?
C66 C61 C62 C63 3.99(16) . . . . ?
C66 C65 C64 C63 2.97(15) . . . . ?
C66 C65 C64 C73 -175.78(9) . . . . ?
C45 C44 C43 C42 -0.39(15) . . . . ?
C45 C44 C53 C54 -175.38(9) . . . . ?
C45 C44 C53 C56 -55.43(12) . . . . ?
C45 C44 C53 C55 64.53(12) . . . . ?
C45 C46 C41 N3 178.89(9) . . . . ?
C45 C46 C41 C42 -0.86(14) . . . . ?
C41 N3 C52 C47 2.06(15) . . . . ?
C41 N3 C52 C51 -177.19(9) . . . . ?
C41 C46 C45 C44 0.75(15) . . . . ?
C41 C42 C43 C44 0.27(15) . . . . ?
C26 Si1 C6 C1 146.64(8) . . . . ?
C26 Si1 C6 C5 -30.42(10) . . . . ?
C26 Si1 C7 C12 -150.32(8) . . . . ?
C26 Si1 C7 C8 35.06(10) . . . . ?
C26 Si1 C27 C32 -8.33(9) . . . . ?
C26 Si1 C27 C28 176.61(8) . . . . ?
C26 C21 C22 C23 1.64(15) . . . . ?
C7 Si1 C6 C1 21.24(9) . . . . ?
C7 Si1 C6 C5 -155.82(8) . . . . ?
C7 Si1 C26 C21 -114.58(8) . . . . ?
C7 Si1 C26 C25 68.77(9) . . . . ?
C7 Si1 C27 C32 116.26(9) . . . . ?
C7 Si1 C27 C28 -58.80(9) . . . . ?
C7 C12 C11 C10 -2.98(18) . . . . ?
C7 C8 C9 C10 -1.94(16) . . . . ?
C7 C8 C9 C17 174.62(10) . . . . ?
C1 N1 C12 C7 23.03(16) . . . . ?
C1 N1 C12 C11 -156.16(11) . . . . ?
C1 C6 C5 C4 -0.93(15) . . . . ?
C47 Si2 C46 C45 177.21(8) . . . . ?
C47 Si2 C46 C41 -2.52(9) . . . . ?
C47 Si2 C66 C61 -88.70(8) . . . . ?
C47 Si2 C66 C65 88.82(9) . . . . ?
C47 Si2 C67 C72 89.29(8) . . . . ?
C47 Si2 C67 C68 -94.51(9) . . . . ?
C47 C52 C51 C50 0.25(15) . . . . ?
C47 C48 C49 C50 0.00(16) . . . . ?
C47 C48 C49 C57 176.76(10) . . . . ?
C61 N4 C72 C67 35.49(14) . . . . ?
C61 N4 C72 C71 -142.93(10) . . . . ?
C61 C66 C65 C64 0.56(14) . . . . ?
C65 C66 C61 N4 174.52(9) . . . . ?
C65 C66 C61 C62 -4.11(15) . . . . ?
C65 C64 C63 C62 -3.16(16) . . . . ?
C65 C64 C73 C76 119.54(11) . . . . ?
C65 C64 C73 C75 -121.12(11) . . . . ?
C65 C64 C73 C74 0.10(15) . . . . ?
C43 C44 C45 C46 -0.14(15) . . . . ?
C43 C44 C53 C54 5.80(14) . . . . ?
C43 C44 C53 C56 125.74(10) . . . . ?
C43 C44 C53 C55 -114.29(11) . . . . ?
C12 N1 C1 C6 -29.97(15) . . . . ?
C12 N1 C1 C2 149.49(10) . . . . ?
C12 C7 C8 C9 -0.75(15) . . . . ?
C12 C11 C10 C9 0.1(2) . . . . ?
C21 N2 C32 C27 5.57(16) . . . . ?
C21 N2 C32 C31 -175.94(9) . . . . ?
C21 C26 C25 C24 -0.04(15) . . . . ?
C68 C69 C77 C80 -173.19(9) . . . . ?
C68 C69 C77 C79 65.94(12) . . . . ?
C68 C69 C77 C78 -53.63(13) . . . . ?
C24 C23 C22 C21 -0.04(16) . . . . ?
C52 N3 C41 C46 2.47(15) . . . . ?
C52 N3 C41 C42 -177.77(9) . . . . ?
C52 C47 C48 C49 1.74(15) . . . . ?
C52 C51 C50 C49 1.60(16) . . . . ?
C67 Si2 C46 C45 51.90(9) . . . . ?
C67 Si2 C46 C41 -127.82(8) . . . . ?
C67 Si2 C66 C61 32.16(8) . . . . ?
C67 Si2 C66 C65 -150.32(8) . . . . ?
C67 Si2 C47 C52 132.58(8) . . . . ?
C67 Si2 C47 C48 -53.34(9) . . . . ?
C67 C72 C71 C70 -2.63(15) . . . . ?
C67 C68 C69 C70 -2.50(14) . . . . ?
C67 C68 C69 C77 177.06(9) . . . . ?
C5 C6 C1 N1 -179.77(9) . . . . ?
C5 C6 C1 C2 0.79(15) . . . . ?
C5 C4 C3 C2 1.16(16) . . . . ?
C5 C4 C13 C15 55.26(13) . . . . ?
C5 C4 C13 C16 -63.92(13) . . . . ?
C5 C4 C13 C14 176.25(10) . . . . ?
C32 N2 C21 C26 -8.47(16) . . . . ?
C32 N2 C21 C22 171.22(9) . . . . ?
C32 C27 C28 C29 -2.23(16) . . . . ?
C70 C69 C77 C80 6.35(14) . . . . ?
C70 C69 C77 C79 -114.52(11) . . . . ?
C70 C69 C77 C78 125.91(11) . . . . ?
C48 C47 C52 N3 178.93(9) . . . . ?
C48 C47 C52 C51 -1.85(14) . . . . ?
C48 C49 C50 C51 -1.70(16) . . . . ?
C48 C49 C57 C59 18.80(16) . . . . ?
C48 C49 C57 C58 -101.57(13) . . . . ?
C48 C49 C57 C60 138.55(13) . . . . ?
C25 C26 C21 N2 178.10(9) . . . . ?
C25 C26 C21 C22 -1.57(14) . . . . ?
C25 C24 C23 C22 -1.50(15) . . . . ?
C25 C24 C33 C34 58.48(13) . . . . ?
C25 C24 C33 C36 178.74(10) . . . . ?
C25 C24 C33 C35 -61.31(12) . . . . ?
C4 C3 C2 C1 -1.30(17) . . . . ?
C69 C68 C67 Si2 -175.16(7) . . . . ?
C69 C68 C67 C72 1.09(14) . . . . ?
C69 C70 C71 C72 1.13(15) . . . . ?
C8 C7 C12 N1 -175.91(9) . . . . ?
C8 C7 C12 C11 3.24(16) . . . . ?
C8 C9 C10 C11 2.27(18) . . . . ?
C8 C9 C17 C20 25.37(17) . . . . ?
C8 C9 C17 C18 135.2(2) . . . . ?
C8 C9 C17 C19 -108.0(3) . . . . ?
C8 C9 C17 C18A 157.5(5) . . . . ?
C8 C9 C17 C19A -81.9(3) . . . . ?
C23 C24 C25 C26 1.56(15) . . . . ?
C23 C24 C33 C34 -120.90(11) . . . . ?
C23 C24 C33 C36 -0.64(15) . . . . ?
C23 C24 C33 C35 119.31(11) . . . . ?
C27 Si1 C6 C1 -97.02(9) . . . . ?
C27 Si1 C6 C5 85.92(9) . . . . ?
C27 Si1 C26 C21 5.78(9) . . . . ?
C27 Si1 C26 C25 -170.87(8) . . . . ?
C27 Si1 C7 C12 93.80(9) . . . . ?
C27 Si1 C7 C8 -80.83(9) . . . . ?
C27 C32 C31 C30 1.28(16) . . . . ?
C27 C28 C29 C30 1.77(17) . . . . ?
C27 C28 C29 C37 -177.23(11) . . . . ?
C64 C63 C62 C61 -0.22(17) . . . . ?
C3 C4 C13 C15 -124.75(11) . . . . ?
C3 C4 C13 C16 116.07(11) . . . . ?
C3 C4 C13 C14 -3.76(15) . . . . ?
C63 C64 C73 C76 -59.20(13) . . . . ?
C63 C64 C73 C75 60.15(13) . . . . ?
C63 C64 C73 C74 -178.64(10) . . . . ?
C53 C44 C45 C46 -179.04(9) . . . . ?
C53 C44 C43 C42 178.47(9) . . . . ?
C73 C64 C63 C62 175.66(10) . . . . ?
C71 C72 C67 Si2 177.98(8) . . . . ?
C71 C72 C67 C68 1.53(14) . . . . ?
C71 C70 C69 C68 1.36(15) . . . . ?
C71 C70 C69 C77 -178.19(9) . . . . ?
C28 C29 C37 C38 166.14(11) . . . . ?
C28 C29 C37 C39 -73.83(16) . . . . ?
C28 C29 C37 C40A 24.7(8) . . . . ?
C28 C29 C37 C40 52.8(3) . . . . ?
C33 C24 C25 C26 -177.86(9) . . . . ?
C33 C24 C23 C22 177.90(10) . . . . ?
C50 C49 C57 C59 -164.56(11) . . . . ?
C50 C49 C57 C58 75.07(14) . . . . ?
C50 C49 C57 C60 -44.81(16) . . . . ?
C30 C29 C37 C38 -12.79(18) . . . . ?
C30 C29 C37 C39 107.23(15) . . . . ?
C30 C29 C37 C40A -154.2(8) . . . . ?
C30 C29 C37 C40 -126.1(3) . . . . ?
C13 C4 C3 C2 -178.83(10) . . . . ?
C31 C32 C27 Si1 -174.52(8) . . . . ?
C31 C32 C27 C28 0.65(15) . . . . ?
C31 C30 C29 C28 0.29(17) . . . . ?
C31 C30 C29 C37 179.26(12) . . . . ?
C29 C30 C31 C32 -1.78(17) . . . . ?
C57 C49 C50 C51 -178.55(10) . . . . ?
C10 C9 C17 C20 -158.18(14) . . . . ?
C10 C9 C17 C18 -48.4(2) . . . . ?
C10 C9 C17 C19 68.5(3) . . . . ?
C10 C9 C17 C18A -26.1(5) . . . . ?
C10 C9 C17 C19A 94.6(3) . . . . ?
C17 C9 C10 C11 -174.39(12) . . . . ?

_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
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and n-hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_1Ge
_database_code_depnum_ccdc_archive 'CCDC 2334922'
loop_
_audit_author_name
_audit_author_address
'Takuya Kanetomo'
;Tokyo University of Science
Japan
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-04-01 downloaded from the CCDC.
;
_audit_creation_date             2023-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
2,2?,7,7?-tetra(tert-butyl)-9,9?(10H,10?H)-spirobigermaacridine-10,10?-dioxyl
_chemical_formula_moiety         'C40 H48 Ge N2 O2'
_chemical_formula_sum            'C40 H48 Ge N2 O2'
_chemical_formula_weight         661.39
_chemical_melting_point          490
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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.3869(3)
_cell_length_b                   25.3893(5)
_cell_length_c                   11.2881(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.385(3)
_cell_angle_gamma                90
_cell_volume                     3422.83(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20659
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.7110
_cell_measurement_theta_min      2.3760
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
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            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-17 -2 3 0.1485
-1 -9 -15 0.0903
17 3 -1 0.1337
1 9 15 0.0726
-7 33 2 0.0644
-2 -34 5 0.0350
4 32 -7 0.0631
-2 35 3 0.0346
4 -34 -5 0.0430
0 -35 2 0.0105
-1 36 -1 0.0331

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50669
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.459
_diffrn_reflns_theta_min         2.341
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     57.00  82.00   0.50   15.80    --    0.70  46.00  90.00   50
  2  ω    -63.00 -23.00   0.50   15.80    --    0.70   0.00   0.00   80
  3  ω      0.00  89.00   0.50   15.80    --    0.70   0.00   0.00  178
  4  ω    -41.00 -14.00   0.50   15.80    --    0.70  37.00 120.00   54
  5  ω     58.00  90.00   0.50   15.80    --    0.70  37.00 120.00   64
  6  ω    -56.00  89.00   0.50   15.80    --    0.70  55.00 -30.00  290
  7  ω    -70.00 -45.00   0.50   15.80    --    0.70  46.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7546
_reflns_number_total             8544
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.037
_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)+(0.0437P)²+1.7929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0834
_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 Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C25(H25), C10(H10), C3(H3), C22(H22), C2(H2), C28(H28),
 C11(H11), C31(H31), C23(H23), C30(H30)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C14(H14A,H14B,H14C), C35(H35A,H35B,H35C), C15(H15A,H15B,
 H15C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C34(H34A,H34B,H34C), C16(H16A,
 H16B,H16C), C40(H40A,H40B,H40C), C20(H20A,H20B,H20C), C39(H39A,H39B,H39C),
 C38(H38A,H38B,H38C)
;
_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
Ge1 Ge 0.77478(2) 0.60331(2) 0.40160(2) 0.01480(5) Uani 1 1 d . . . . .
O1 O 0.64160(10) 0.75612(4) 0.47304(11) 0.0261(2) Uani 1 1 d . . . . .
N1 N 0.65997(10) 0.70704(5) 0.45760(11) 0.0189(2) Uani 1 1 d . . . . .
O2 O 1.04065(11) 0.49754(5) 0.32413(16) 0.0422(3) Uani 1 1 d . . . . .
N2 N 0.96204(11) 0.52733(5) 0.34051(13) 0.0221(3) Uani 1 1 d . . . . .
C26 C 0.78002(11) 0.52721(5) 0.39704(12) 0.0171(3) Uani 1 1 d . . . . .
C21 C 0.87060(12) 0.50115(6) 0.36948(13) 0.0184(3) Uani 1 1 d . . . . .
C4 C 0.47824(12) 0.63989(6) 0.11933(13) 0.0192(3) Uani 1 1 d . . . . .
C27 C 0.90561(11) 0.62208(5) 0.34670(12) 0.0163(3) Uani 1 1 d . . . . .
C8 C 0.80544(12) 0.60113(5) 0.66990(13) 0.0177(3) Uani 1 1 d . . . . .
H8 H 0.844948 0.569203 0.668061 0.021 Uiso 1 1 calc R U . . .
C6 C 0.63962(11) 0.63611(5) 0.30089(13) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.78899(12) 0.61804(6) 0.78225(13) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.57500(12) 0.61505(5) 0.18990(13) 0.0175(3) Uani 1 1 d . . . . .
H5 H 0.597651 0.582732 0.161488 0.021 Uiso 1 1 calc R U . . .
C32 C 0.97683(12) 0.58224(6) 0.32404(13) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.76611(11) 0.62932(5) 0.56084(13) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.70794(12) 0.67638(5) 0.56526(13) 0.0173(3) Uani 1 1 d . . . . .
C25 C 0.69838(12) 0.49624(6) 0.42837(13) 0.0187(3) Uani 1 1 d . . . . .
H25 H 0.636735 0.513452 0.446892 0.022 Uiso 1 1 calc R U . . .
C10 C 0.73382(12) 0.66603(6) 0.78302(13) 0.0206(3) Uani 1 1 d . . . . .
H10 H 0.723357 0.678928 0.858192 0.025 Uiso 1 1 calc R U . . .
C3 C 0.44929(12) 0.68841(6) 0.16183(14) 0.0215(3) Uani 1 1 d . . . . .
H3 H 0.385698 0.706752 0.114103 0.026 Uiso 1 1 calc R U . . .
C1 C 0.60442(12) 0.68365(5) 0.34211(13) 0.0178(3) Uani 1 1 d . . . . .
C22 C 0.87606(13) 0.44602(6) 0.37241(14) 0.0215(3) Uani 1 1 d . . . . .
H22 H 0.936656 0.428525 0.352312 0.026 Uiso 1 1 calc R U . . .
C2 C 0.51056(12) 0.71032(5) 0.27108(14) 0.0206(3) Uani 1 1 d . . . . .
H2 H 0.489117 0.743246 0.297776 0.025 Uiso 1 1 calc R U . . .
C28 C 0.93011(12) 0.67408(6) 0.32158(13) 0.0194(3) Uani 1 1 d . . . . .
H28 H 0.882211 0.701317 0.335196 0.023 Uiso 1 1 calc R U . . .
C11 C 0.69403(12) 0.69522(6) 0.67652(14) 0.0197(3) Uani 1 1 d . . . . .
H11 H 0.657453 0.727910 0.679232 0.024 Uiso 1 1 calc R U . . .
C31 C 1.06952(13) 0.59543(6) 0.28162(15) 0.0227(3) Uani 1 1 d . . . . .
H31 H 1.118096 0.568461 0.268179 0.027 Uiso 1 1 calc R U . . .
C23 C 0.79363(13) 0.41697(6) 0.40443(14) 0.0214(3) Uani 1 1 d . . . . .
H23 H 0.798966 0.379637 0.406431 0.026 Uiso 1 1 calc R U . . .
C24 C 0.70288(12) 0.44103(6) 0.43384(13) 0.0189(3) Uani 1 1 d . . . . .
C36 C 0.49828(13) 0.42186(6) 0.37993(16) 0.0275(3) Uani 1 1 d . . . . .
H36A H 0.483011 0.459683 0.381861 0.041 Uiso 1 1 calc R U . . .
H36B H 0.439050 0.402094 0.403093 0.041 Uiso 1 1 calc R U . . .
H36C H 0.500454 0.411717 0.296832 0.041 Uiso 1 1 calc R U . . .
C29 C 1.02202(12) 0.68794(6) 0.27724(13) 0.0202(3) Uani 1 1 d . . . . .
C17 C 0.82881(13) 0.58368(6) 0.89762(13) 0.0213(3) Uani 1 1 d . . . . .
C13 C 0.40411(13) 0.61723(6) -0.00057(14) 0.0217(3) Uani 1 1 d . . . . .
C37 C 1.04071(14) 0.74438(6) 0.23908(16) 0.0271(3) Uani 1 1 d . . . . .
C33 C 0.61161(13) 0.40948(6) 0.47082(14) 0.0215(3) Uani 1 1 d . . . . .
C14 C 0.44215(14) 0.56254(6) -0.02924(15) 0.0277(3) Uani 1 1 d . . . . .
H14A H 0.518718 0.564594 -0.037814 0.042 Uiso 1 1 calc R U . . .
H14B H 0.391991 0.549597 -0.106079 0.042 Uiso 1 1 calc R U . . .
H14C H 0.440128 0.538354 0.037804 0.042 Uiso 1 1 calc R U . . .
C30 C 1.09115(12) 0.64706(6) 0.25913(14) 0.0225(3) Uani 1 1 d . . . . .
H30 H 1.154795 0.655095 0.230523 0.027 Uiso 1 1 calc R U . . .
C35 C 0.60911(14) 0.42511(6) 0.60180(16) 0.0270(3) Uani 1 1 d . . . . .
H35A H 0.679859 0.414938 0.659962 0.041 Uiso 1 1 calc R U . . .
H35B H 0.546928 0.407044 0.623171 0.041 Uiso 1 1 calc R U . . .
H35C H 0.598952 0.463289 0.605670 0.041 Uiso 1 1 calc R U . . .
C15 C 0.28258(14) 0.61287(7) 0.00882(17) 0.0303(3) Uani 1 1 d . . . . .
H15A H 0.280385 0.590349 0.078647 0.045 Uiso 1 1 calc R U . . .
H15B H 0.235576 0.597479 -0.067042 0.045 Uiso 1 1 calc R U . . .
H15C H 0.254483 0.648008 0.020817 0.045 Uiso 1 1 calc R U . . .
C19 C 0.79411(16) 0.60678(7) 1.00780(15) 0.0292(3) Uani 1 1 d . . . . .
H19A H 0.830854 0.640913 1.029931 0.044 Uiso 1 1 calc R U . . .
H19B H 0.816657 0.582657 1.077809 0.044 Uiso 1 1 calc R U . . .
H19C H 0.712692 0.611495 0.985955 0.044 Uiso 1 1 calc R U . . .
C18 C 0.77607(15) 0.52863(6) 0.87097(15) 0.0286(3) Uani 1 1 d . . . . .
H18A H 0.694285 0.531774 0.847896 0.043 Uiso 1 1 calc R U . . .
H18B H 0.800221 0.506643 0.944629 0.043 Uiso 1 1 calc R U . . .
H18C H 0.800089 0.512395 0.803411 0.043 Uiso 1 1 calc R U . . .
C34 C 0.63086(14) 0.34963(6) 0.46989(15) 0.0252(3) Uani 1 1 d . . . . .
H34A H 0.629746 0.338319 0.386574 0.038 Uiso 1 1 calc R U . . .
H34B H 0.571443 0.331437 0.496307 0.038 Uiso 1 1 calc R U . . .
H34C H 0.703632 0.341025 0.526200 0.038 Uiso 1 1 calc R U . . .
C16 C 0.40761(15) 0.65466(7) -0.10664(15) 0.0292(3) Uani 1 1 d . . . . .
H16A H 0.381395 0.689639 -0.090213 0.044 Uiso 1 1 calc R U . . .
H16B H 0.359059 0.640957 -0.183614 0.044 Uiso 1 1 calc R U . . .
H16C H 0.484605 0.657238 -0.113683 0.044 Uiso 1 1 calc R U . . .
C40 C 0.95139(17) 0.75543(8) 0.11830(18) 0.0376(4) Uani 1 1 d . . . . .
H40A H 0.959691 0.730235 0.055531 0.056 Uiso 1 1 calc R U . . .
H40B H 0.960785 0.791327 0.090729 0.056 Uiso 1 1 calc R U . . .
H40C H 0.876718 0.751768 0.131610 0.056 Uiso 1 1 calc R U . . .
C20 C 0.95696(14) 0.57832(7) 0.93204(16) 0.0291(3) Uani 1 1 d . . . . .
H20A H 0.979994 0.562945 0.862935 0.044 Uiso 1 1 calc R U . . .
H20B H 0.981399 0.555422 1.004095 0.044 Uiso 1 1 calc R U . . .
H20C H 0.991193 0.613165 0.951050 0.044 Uiso 1 1 calc R U . . .
C39 C 1.02862(19) 0.78433(7) 0.3354(2) 0.0400(4) Uani 1 1 d . . . . .
H39A H 0.952678 0.782462 0.345886 0.060 Uiso 1 1 calc R U . . .
H39B H 1.042395 0.819818 0.308530 0.060 Uiso 1 1 calc R U . . .
H39C H 1.083028 0.776413 0.413739 0.060 Uiso 1 1 calc R U . . .
C38 C 1.15699(16) 0.75156(7) 0.2162(2) 0.0388(4) Uani 1 1 d . . . . .
H38A H 1.215078 0.742768 0.291142 0.058 Uiso 1 1 calc R U . . .
H38B H 1.166044 0.788238 0.193509 0.058 Uiso 1 1 calc R U . . .
H38C H 1.163831 0.728256 0.149360 0.058 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 C26 1.9345(14) . ?
Ge1 C27 1.9417(14) . ?
Ge1 C6 1.9440(14) . ?
Ge1 C7 1.9445(14) . ?
O1 N1 1.2868(15) . ?
N1 C12 1.4328(18) . ?
N1 C1 1.4316(18) . ?
O2 N2 1.2846(16) . ?
N2 C21 1.4243(19) . ?
N2 C32 1.4247(18) . ?
C26 C21 1.4065(19) . ?
C26 C25 1.398(2) . ?
C21 C22 1.4012(19) . ?
C4 C5 1.401(2) . ?
C4 C3 1.403(2) . ?
C4 C13 1.532(2) . ?
C27 C32 1.4094(19) . ?
C27 C28 1.400(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.404(2) . ?
C8 C7 1.395(2) . ?
C6 C5 1.401(2) . ?
C6 C1 1.4039(19) . ?
C9 C10 1.398(2) . ?
C9 C17 1.536(2) . ?
C5 H5 0.9500 . ?
C32 C31 1.397(2) . ?
C7 C12 1.4029(19) . ?
C12 C11 1.3967(19) . ?
C25 H25 0.9500 . ?
C25 C24 1.4036(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.382(2) . ?
C1 C2 1.399(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(2) . ?
C2 H2 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.405(2) . ?
C11 H11 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.375(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(2) . ?
C24 C33 1.531(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C33 1.536(2) . ?
C29 C37 1.531(2) . ?
C29 C30 1.395(2) . ?
C17 C19 1.536(2) . ?
C17 C18 1.538(2) . ?
C17 C20 1.537(2) . ?
C13 C14 1.528(2) . ?
C13 C15 1.541(2) . ?
C13 C16 1.538(2) . ?
C37 C40 1.537(3) . ?
C37 C39 1.523(2) . ?
C37 C38 1.540(2) . ?
C33 C35 1.539(2) . ?
C33 C34 1.539(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C30 H30 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C26 Ge1 C27 101.53(6) . . ?
C26 Ge1 C6 116.24(6) . . ?
C26 Ge1 C7 111.98(6) . . ?
C27 Ge1 C6 111.74(6) . . ?
C27 Ge1 C7 117.85(6) . . ?
C6 Ge1 C7 98.33(6) . . ?
O1 N1 C12 117.36(12) . . ?
O1 N1 C1 117.74(12) . . ?
C1 N1 C12 122.55(11) . . ?
O2 N2 C21 115.95(12) . . ?
O2 N2 C32 115.40(12) . . ?
C21 N2 C32 128.63(12) . . ?
C21 C26 Ge1 120.67(10) . . ?
C25 C26 Ge1 121.55(10) . . ?
C25 C26 C21 117.66(13) . . ?
C26 C21 N2 124.12(13) . . ?
C22 C21 N2 115.80(13) . . ?
C22 C21 C26 120.07(13) . . ?
C5 C4 C3 117.30(13) . . ?
C5 C4 C13 123.73(13) . . ?
C3 C4 C13 118.97(13) . . ?
C32 C27 Ge1 119.83(10) . . ?
C28 C27 Ge1 122.69(10) . . ?
C28 C27 C32 117.39(13) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C7 C8 C9 122.67(13) . . ?
C5 C6 Ge1 123.94(10) . . ?
C5 C6 C1 118.06(13) . . ?
C1 C6 Ge1 118.00(10) . . ?
C8 C9 C17 120.08(13) . . ?
C10 C9 C8 117.41(13) . . ?
C10 C9 C17 122.49(13) . . ?
C4 C5 C6 122.42(13) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C27 C32 N2 124.76(13) . . ?
C31 C32 N2 115.16(12) . . ?
C31 C32 C27 120.08(13) . . ?
C8 C7 Ge1 123.33(10) . . ?
C8 C7 C12 117.89(13) . . ?
C12 C7 Ge1 118.48(10) . . ?
C7 C12 N1 122.27(12) . . ?
C11 C12 N1 117.02(12) . . ?
C11 C12 C7 120.71(13) . . ?
C26 C25 H25 118.3 . . ?
C26 C25 C24 123.35(13) . . ?
C24 C25 H25 118.3 . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.48(13) . . ?
C11 C10 H10 119.3 . . ?
C4 C3 H3 119.0 . . ?
C2 C3 C4 121.94(13) . . ?
C2 C3 H3 119.0 . . ?
C6 C1 N1 122.81(12) . . ?
C2 C1 N1 116.52(12) . . ?
C2 C1 C6 120.66(13) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.29(13) . . ?
C23 C22 H22 119.9 . . ?
C3 C2 C1 119.51(13) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C27 C28 H28 118.4 . . ?
C27 C28 C29 123.24(13) . . ?
C29 C28 H28 118.4 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.75(13) . . ?
C10 C11 H11 120.1 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.66(14) . . ?
C30 C31 H31 119.7 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.74(14) . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C33 120.72(13) . . ?
C23 C24 C25 116.87(13) . . ?
C23 C24 C33 122.40(13) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
C28 C29 C37 122.14(13) . . ?
C30 C29 C28 116.93(13) . . ?
C30 C29 C37 120.70(13) . . ?
C9 C17 C18 109.03(12) . . ?
C9 C17 C20 110.03(13) . . ?
C19 C17 C9 111.95(13) . . ?
C19 C17 C18 108.04(13) . . ?
C19 C17 C20 108.73(13) . . ?
C20 C17 C18 109.00(13) . . ?
C4 C13 C15 109.49(13) . . ?
C4 C13 C16 108.77(12) . . ?
C14 C13 C4 112.46(12) . . ?
C14 C13 C15 108.12(13) . . ?
C14 C13 C16 108.82(13) . . ?
C16 C13 C15 109.13(13) . . ?
C29 C37 C40 107.06(14) . . ?
C29 C37 C38 112.08(13) . . ?
C40 C37 C38 108.35(15) . . ?
C39 C37 C29 111.81(14) . . ?
C39 C37 C40 109.13(15) . . ?
C39 C37 C38 108.31(15) . . ?
C24 C33 C36 108.72(12) . . ?
C24 C33 C35 109.37(12) . . ?
C24 C33 C34 112.82(12) . . ?
C36 C33 C35 109.95(13) . . ?
C36 C33 C34 108.26(13) . . ?
C34 C33 C35 107.68(13) . . ?
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 . . ?
C31 C30 C29 121.68(14) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C26 C21 N2 -1.55(19) . . . . ?
Ge1 C26 C21 C22 176.86(11) . . . . ?
Ge1 C26 C25 C24 -175.81(11) . . . . ?
Ge1 C27 C32 N2 -1.22(19) . . . . ?
Ge1 C27 C32 C31 178.42(11) . . . . ?
Ge1 C27 C28 C29 -177.43(11) . . . . ?
Ge1 C6 C5 C4 -179.71(11) . . . . ?
Ge1 C6 C1 N1 -3.69(18) . . . . ?
Ge1 C6 C1 C2 177.21(11) . . . . ?
Ge1 C7 C12 N1 -3.24(18) . . . . ?
Ge1 C7 C12 C11 176.47(11) . . . . ?
O1 N1 C12 C7 -157.75(13) . . . . ?
O1 N1 C12 C11 22.53(19) . . . . ?
O1 N1 C1 C6 161.84(13) . . . . ?
O1 N1 C1 C2 -19.03(19) . . . . ?
N1 C12 C11 C10 176.90(13) . . . . ?
N1 C1 C2 C3 -176.37(13) . . . . ?
O2 N2 C21 C26 176.40(15) . . . . ?
O2 N2 C21 C22 -2.1(2) . . . . ?
O2 N2 C32 C27 -174.79(15) . . . . ?
O2 N2 C32 C31 5.6(2) . . . . ?
N2 C21 C22 C23 177.42(14) . . . . ?
N2 C32 C31 C30 178.34(14) . . . . ?
C26 C21 C22 C23 -1.1(2) . . . . ?
C26 C25 C24 C23 -0.9(2) . . . . ?
C26 C25 C24 C33 179.01(13) . . . . ?
C21 N2 C32 C27 7.0(2) . . . . ?
C21 N2 C32 C31 -172.65(14) . . . . ?
C21 C26 C25 C24 0.2(2) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C4 C3 C2 C1 0.0(2) . . . . ?
C27 C32 C31 C30 -1.3(2) . . . . ?
C27 C28 C29 C37 174.12(14) . . . . ?
C27 C28 C29 C30 -0.5(2) . . . . ?
C8 C9 C10 C11 1.7(2) . . . . ?
C8 C9 C17 C19 -175.10(14) . . . . ?
C8 C9 C17 C18 -55.62(18) . . . . ?
C8 C9 C17 C20 63.87(18) . . . . ?
C8 C7 C12 N1 -177.23(13) . . . . ?
C8 C7 C12 C11 2.5(2) . . . . ?
C6 C1 C2 C3 2.8(2) . . . . ?
C9 C8 C7 Ge1 -173.69(11) . . . . ?
C9 C8 C7 C12 0.0(2) . . . . ?
C9 C10 C11 C12 0.6(2) . . . . ?
C5 C4 C3 C2 -2.4(2) . . . . ?
C5 C4 C13 C14 4.6(2) . . . . ?
C5 C4 C13 C15 124.79(15) . . . . ?
C5 C4 C13 C16 -116.03(16) . . . . ?
C5 C6 C1 N1 176.06(12) . . . . ?
C5 C6 C1 C2 -3.0(2) . . . . ?
C32 N2 C21 C26 -5.4(2) . . . . ?
C32 N2 C21 C22 176.12(14) . . . . ?
C32 C27 C28 C29 -0.9(2) . . . . ?
C32 C31 C30 C29 -0.2(2) . . . . ?
C7 C8 C9 C10 -2.1(2) . . . . ?
C7 C8 C9 C17 176.68(13) . . . . ?
C7 C12 C11 C10 -2.8(2) . . . . ?
C12 N1 C1 C6 -36.0(2) . . . . ?
C12 N1 C1 C2 143.09(13) . . . . ?
C25 C26 C21 N2 -177.60(13) . . . . ?
C25 C26 C21 C22 0.8(2) . . . . ?
C25 C24 C33 C36 59.24(18) . . . . ?
C25 C24 C33 C35 -60.84(18) . . . . ?
C25 C24 C33 C34 179.35(13) . . . . ?
C10 C9 C17 C19 3.6(2) . . . . ?
C10 C9 C17 C18 123.05(15) . . . . ?
C10 C9 C17 C20 -117.46(16) . . . . ?
C3 C4 C5 C6 2.1(2) . . . . ?
C3 C4 C13 C14 -175.89(14) . . . . ?
C3 C4 C13 C15 -55.68(18) . . . . ?
C3 C4 C13 C16 63.50(18) . . . . ?
C1 N1 C12 C7 40.1(2) . . . . ?
C1 N1 C12 C11 -139.66(14) . . . . ?
C1 C6 C5 C4 0.6(2) . . . . ?
C22 C23 C24 C25 0.6(2) . . . . ?
C22 C23 C24 C33 -179.32(14) . . . . ?
C28 C27 C32 N2 -177.81(13) . . . . ?
C28 C27 C32 C31 1.8(2) . . . . ?
C28 C29 C37 C40 -71.63(18) . . . . ?
C28 C29 C37 C39 47.8(2) . . . . ?
C28 C29 C37 C38 169.69(15) . . . . ?
C28 C29 C30 C31 1.0(2) . . . . ?
C23 C24 C33 C36 -120.87(15) . . . . ?
C23 C24 C33 C35 119.06(15) . . . . ?
C23 C24 C33 C34 -0.8(2) . . . . ?
C17 C9 C10 C11 -176.98(14) . . . . ?
C13 C4 C5 C6 -178.36(13) . . . . ?
C13 C4 C3 C2 178.04(14) . . . . ?
C37 C29 C30 C31 -173.63(15) . . . . ?
C30 C29 C37 C40 102.76(17) . . . . ?
C30 C29 C37 C39 -137.76(16) . . . . ?
C30 C29 C37 C38 -15.9(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
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane and n-hexane'
_exptl_crystal_preparation       'Magnetic properties'
