data_8
_audit_creation_date               2025-06-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C84 H109 Ge N, 1[C6H14]'
_chemical_formula_sum              'C90 H123 Ge N'
_chemical_formula_weight           1291.48
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 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'

_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                     14.6376(3)
_cell_length_b                     15.1815(2)
_cell_length_c                     18.6021(3)
_cell_angle_alpha                  82.2930(10)
_cell_angle_beta                   82.701(2)
_cell_angle_gamma                  73.172(2)
_cell_volume                       3904.02(12)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      21475
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        30.8970
_cell_measurement_theta_min        1.8860
_shelx_estimated_absorpt_T_max     0.966
_shelx_estimated_absorpt_T_min     0.945
_exptl_absorpt_coefficient_mu      0.436
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.90489
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.099
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1404
_exptl_crystal_size_max            0.13
_exptl_crystal_size_mid            0.11
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0356
_diffrn_reflns_av_unetI/netI       0.0424
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.789
_diffrn_reflns_limit_h_max         19
_diffrn_reflns_limit_h_min         -20
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -21
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              59388
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.789
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.752
_diffrn_reflns_theta_min           1.881
_diffrn_ambient_temperature        150.15
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.789
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -18.00  33.00   0.50    1.50    --    3.00 -99.00-150.00  102
  2  ω    -60.00 -34.00   0.50    1.50    --    3.00 -38.00 -90.00   52
  3  ω     13.00  69.00   0.50    1.50    --    3.00  68.00-167.00  112
  4  ω    -18.00  34.00   0.50    1.50    --    3.00 -99.00 120.00  104
  5  ω    -66.00  21.00   0.50    1.50    --    3.00 -68.00  59.00  174
  6  ω    -27.00  11.00   0.50    1.50    --    3.00 -38.00 -90.00   76
  7  ω     -4.00  21.00   0.50    1.50    --   -4.09 -99.00 -60.00   50
  8  ω    -15.00  23.00   0.50    1.50    --   -4.09 -99.00 -90.00   76
  9  ω    -17.00  22.00   0.50    1.50    --   -4.09 -99.00-120.00   78
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, DW system, HyPix'
_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                  15377
_reflns_number_total               19212
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection        
 'CrysAlisPro system (CCD 43.136a 64-bit (release 23-08-2024))'
_computing_data_reduction          'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           2.283
_refine_diff_density_min           -0.510
_refine_diff_density_rms           0.056
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.038
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1124
_refine_ls_number_reflns           19212
_refine_ls_number_restraints       453
_refine_ls_R_factor_all            0.0608
_refine_ls_R_factor_gt             0.0458
_refine_ls_restrained_S_all        1.052
_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)+(0.0644P)²+1.7538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1187
_refine_ls_wR_factor_ref           0.1248
_refine_special_details
;
In the structure, one of the coordinated 2,3-dimethyl-1,3-butadiene moiety exhibit a positional disorder, they were separated using PART instruction and refined using a free variable (FVAR). SAME, SADI, ISOR and RIGU instructions were applied make the shape, position and anisotropic displacement parameters in a reasonable range, the final occupancies of 0.893(4):0.107(4) have been determined for PART 1 and PART 2, respectively. C57 to C64 and C65 to C72 groups exhibit a positional disorder, they were separated using PART 1 and PART 2 instructions and refined using free variables (FVAR). SAME instruction has been used to fix the disordered parts in reasonable shape and positions, RIGU instruction to make the anisotropic displacement parameters of the disordered parts within reasonable limits. The occupancies of 0.438(7):0.562(7) for C57 to C64 and 0.685(8):0.315(8) for C65 to C72 have been determined for PART 1 and PART 2. In the structure there exist disordered n-hexane molecules, PART -1 was applied because these n-hexane molecules were disordered across symmetry element. RESI, DFIX, DANG, RIGU, SIMU instructions have been used to make the disordered parts of n-hexane reasonable. There is a B-level alert in checkcif report, the alert was mainly due to there is Q peak (2.28e) that not assigned 
to any element. Such Q peak is likely an artefact of twinning.
;
_olex2_refinement_description
;
1. Restrained distances
 Ge1-C79 \\sim Ge1-C81A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C84A) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C80A) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
3. Rigid body (RIGU) restrains
 C57, C58, C59, C60, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70, C71,
 C72, C79, C80, C81, C82, C83, C84, C57A, C58A, C59A, C60A, C61A, C62A, C63A,
 C64A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C79, C80, C81, C82, C83, C84, C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A,
 C65A, C66A, C67A, C68A, C69A, C70A, C71A, C72A, C79A, C80A, C81A, C82A, C83A,
 C84A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C65, C66, C67, C68, C69, C70, C71, C72, C79, C80, C81, C82, C83, C84, C57A,
 C58A, C59A, C60A, C61A, C62A, C63A, C64A, C65A, C66A, C67A, C68A, C69A, C70A,
 C71A, C72A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Same fragment restrains
{C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C57, C58, C59, C60, C61, C62, C63, C64}
{C79A, C80A, C81A, C82A, C83A, C84A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C79, C80, C81, C82, C83, C84}
{C57, C58, C59, C60, C61, C62, C63, C64} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A}
{C65A, C66A, C67A, C68A, C69A, C70A, C71A, C72A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C65, C66, C67, C68, C69, C70, C71, C72}
5. Others
 Sof(C57A)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=
 Sof(H59E)=Sof(H59F)=Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C61A)=Sof(C62A)=
 Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=
 Sof(C64A)=Sof(H64C)=Sof(H64D)=1-FVAR(1)
 Sof(C57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(C62)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 FVAR(1)
 Sof(C65A)=Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C67A)=Sof(H67D)=
 Sof(H67E)=Sof(H67F)=Sof(C68A)=Sof(H68C)=Sof(H68D)=Sof(C69A)=Sof(C70A)=
 Sof(H70D)=Sof(H70E)=Sof(H70F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=Sof(H71F)=
 Sof(C72A)=Sof(H72C)=Sof(H72D)=1-FVAR(2)
 Sof(C65)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67A)=Sof(H67B)=
 Sof(H67C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=Sof(C70)=Sof(H70A)=Sof(H70B)=
 Sof(H70C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 FVAR(2)
 Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(H79E)=Sof(C80A)=Sof(C81A)=Sof(H81C)=
 Sof(H81D)=Sof(C82A)=Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C84A)=Sof(H84D)=
 Sof(H84E)=1-FVAR(3)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=FVAR(3)
 Fixed Sof: C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5)
 H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
6.a Riding coordinates:
 C79(H79A,H79B), C81A(H81C,H81D)
6.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C31(H31A,H31B), C35(H35A,H35B), C39(H39A,H39B),
 C43(H43A,H43B), C73(H73A,H73B), C74(H74A,H74B), C60(H60A,H60B), C64(H64A,H64B),
  C68(H68A,H68B), C72(H72A,H72B), C60A(H60C,H60D), C64A(H64C,H64D), C68A(H68C,
 H68D), C72A(H72C,H72D), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B),
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C20(H20), C23(H23), C26(H26), C46(H46), C49(H49), C52(H52),
 C55(H55)
6.d X=CH2 refined with riding coordinates:
 C81(H81A,H81B), C83(H83A,H83B), C83A(H83C,H83D), C84A(H84D,H84E)
6.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C84(H84A,H84B,H84C), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C62A(H62D,
 H62E,H62F), C63A(H63D,H63E,H63F), C66A(H66D,H66E,H66F), C67A(H67D,H67E,H67F),
 C70A(H70D,H70E,H70F), C71A(H71D,H71E,H71F), C79A(H79C,H79D,H79E), C1(H1A,H1B,
 H1C), C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens     mixed
_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 0.74800(2) 0.55580(2) 0.18980(2) 0.02092(6) Uani 1 1 d D . . . .
 N1 N 0.72883(10) 0.51318(10) 0.28761(8) 0.0200(3) Uani 1 1 d . . . . .
 H1 H 0.7803(17) 0.4746(16) 0.2974(11) 0.027(6) Uiso 1 1 d . . . . .
 C1 C 0.68435(11) 0.55999(10) 0.34887(8) 0.0144(3) Uani 1 1 d . . . . .
 C2 C 0.74052(11) 0.56104(11) 0.40519(8) 0.0158(3) Uani 1 1 d . . . . .
 C3 C 0.69971(11) 0.59767(11) 0.47039(8) 0.0176(3) Uani 1 1 d . . . . .
 C4 C 0.60141(11) 0.63488(12) 0.48253(9) 0.0195(3) Uani 1 1 d . . . . .
 H4 H 0.573466 0.659908 0.526942 0.023 Uiso 1 1 calc R U . . .
 C5 C 0.54501(11) 0.63461(11) 0.42817(8) 0.0156(3) Uani 1 1 d . . . . .
 C6 C 0.58451(11) 0.59929(10) 0.36135(8) 0.0135(3) Uani 1 1 d . . . . .
 C7 C 0.86622(12) 0.53252(13) 0.48441(9) 0.0223(3) Uani 1 1 d . . . . .
 H7A H 0.882894 0.468676 0.508946 0.027 Uiso 1 1 calc R U . . .
 H7B H 0.919807 0.559304 0.486710 0.027 Uiso 1 1 calc R U . . .
 C8 C 0.77317(12) 0.59149(13) 0.52299(9) 0.0211(3) Uani 1 1 d . . . . .
 C9 C 0.78011(14) 0.68755(14) 0.53411(11) 0.0305(4) Uani 1 1 d . . . . .
 H9A H 0.795322 0.719862 0.486867 0.046 Uiso 1 1 calc R U . . .
 H9B H 0.830711 0.680943 0.565879 0.046 Uiso 1 1 calc R U . . .
 H9C H 0.718721 0.723221 0.556681 0.046 Uiso 1 1 calc R U . . .
 C10 C 0.74979(14) 0.54189(15) 0.59787(10) 0.0301(4) Uani 1 1 d . . . . .
 H10A H 0.689031 0.578384 0.620720 0.045 Uiso 1 1 calc R U . . .
 H10B H 0.801143 0.535101 0.628980 0.045 Uiso 1 1 calc R U . . .
 H10C H 0.744305 0.480618 0.591554 0.045 Uiso 1 1 calc R U . . .
 C11 C 0.41516(11) 0.62099(11) 0.37155(8) 0.0171(3) Uani 1 1 d . . . . .
 H11A H 0.357038 0.661528 0.350027 0.020 Uiso 1 1 calc R U . . .
 H11B H 0.404023 0.559988 0.388582 0.020 Uiso 1 1 calc R U . . .
 C12 C 0.43590(11) 0.66419(11) 0.43596(8) 0.0168(3) Uani 1 1 d . . . . .
 C13 C 0.39385(13) 0.76945(12) 0.43179(10) 0.0241(4) Uani 1 1 d . . . . .
 H13A H 0.414879 0.793165 0.471405 0.036 Uiso 1 1 calc R U . . .
 H13B H 0.323699 0.784791 0.436454 0.036 Uiso 1 1 calc R U . . .
 H13C H 0.416066 0.797706 0.384854 0.036 Uiso 1 1 calc R U . . .
 C14 C 0.39455(12) 0.62242(13) 0.50804(9) 0.0240(4) Uani 1 1 d . . . . .
 H14A H 0.424978 0.555617 0.514345 0.036 Uiso 1 1 calc R U . . .
 H14B H 0.325253 0.633812 0.507252 0.036 Uiso 1 1 calc R U . . .
 H14C H 0.406995 0.651138 0.548552 0.036 Uiso 1 1 calc R U . . .
 C15 C 0.50423(11) 0.60943(10) 0.31291(8) 0.0138(3) Uani 1 1 d . . . . .
 C16 C 0.49966(11) 0.53332(11) 0.26886(8) 0.0153(3) Uani 1 1 d . . . . .
 C17 C 0.52446(12) 0.43893(11) 0.28483(8) 0.0189(3) Uani 1 1 d . . . . .
 H17 H 0.555655 0.411797 0.327458 0.023 Uiso 1 1 calc R U . . .
 C18 C 0.50422(12) 0.38176(11) 0.23879(9) 0.0199(3) Uani 1 1 d . . . . .
 C19 C 0.45091(13) 0.42262(11) 0.17903(9) 0.0207(3) Uani 1 1 d . . . . .
 C20 C 0.42769(12) 0.51874(11) 0.16261(9) 0.0193(3) Uani 1 1 d . . . . .
 H20 H 0.393580 0.546806 0.121484 0.023 Uiso 1 1 calc R U . . .
 C21 C 0.45387(11) 0.57333(11) 0.20560(8) 0.0156(3) Uani 1 1 d . . . . .
 C22 C 0.44509(11) 0.67241(11) 0.19688(8) 0.0157(3) Uani 1 1 d . . . . .
 C23 C 0.40851(11) 0.74154(11) 0.14285(8) 0.0177(3) Uani 1 1 d . . . . .
 H23 H 0.380422 0.727015 0.104276 0.021 Uiso 1 1 calc R U . . .
 C24 C 0.41236(11) 0.83230(11) 0.14432(9) 0.0180(3) Uani 1 1 d . . . . .
 C25 C 0.45713(12) 0.85222(11) 0.20057(9) 0.0180(3) Uani 1 1 d . . . . .
 C26 C 0.49297(11) 0.78132(11) 0.25538(9) 0.0174(3) Uani 1 1 d . . . . .
 H26 H 0.523715 0.794409 0.293060 0.021 Uiso 1 1 calc R U . . .
 C27 C 0.48423(11) 0.69357(11) 0.25526(8) 0.0150(3) Uani 1 1 d . . . . .
 C28 C 0.47190(13) 0.94749(12) 0.20413(10) 0.0239(4) Uani 1 1 d . . . . .
 C29 C 0.57759(15) 0.94202(14) 0.18210(14) 0.0383(5) Uani 1 1 d . . . . .
 H29A H 0.587931 1.002606 0.183943 0.057 Uiso 1 1 calc R U . . .
 H29B H 0.595127 0.923986 0.132460 0.057 Uiso 1 1 calc R U . . .
 H29C H 0.617400 0.895972 0.215785 0.057 Uiso 1 1 calc R U . . .
 C30 C 0.44443(19) 0.97741(14) 0.28147(12) 0.0402(5) Uani 1 1 d . . . . .
 H30A H 0.490296 0.937376 0.314255 0.060 Uiso 1 1 calc R U . . .
 H30B H 0.379868 0.972211 0.298572 0.060 Uiso 1 1 calc R U . . .
 H30C H 0.445590 1.041712 0.280929 0.060 Uiso 1 1 calc R U . . .
 C31 C 0.40783(16) 1.02124(13) 0.15344(12) 0.0344(4) Uani 1 1 d . . . . .
 H31A H 0.341335 1.037637 0.176846 0.041 Uiso 1 1 calc R U . . .
 H31B H 0.430211 1.077677 0.146462 0.041 Uiso 1 1 calc R U . . .
 C32 C 0.36572(13) 0.90735(12) 0.08566(9) 0.0231(4) Uani 1 1 d . . . . .
 C33 C 0.25691(14) 0.93752(15) 0.10690(13) 0.0387(5) Uani 1 1 d . . . . .
 H33A H 0.226628 0.989643 0.072722 0.058 Uiso 1 1 calc R U . . .
 H33B H 0.244575 0.956439 0.156368 0.058 Uiso 1 1 calc R U . . .
 H33C H 0.230236 0.885703 0.105143 0.058 Uiso 1 1 calc R U . . .
 C34 C 0.38209(18) 0.87270(15) 0.01002(11) 0.0383(5) Uani 1 1 d . . . . .
 H34A H 0.351297 0.823145 0.010971 0.057 Uiso 1 1 calc R U . . .
 H34B H 0.451049 0.848960 -0.003380 0.057 Uiso 1 1 calc R U . . .
 H34C H 0.354389 0.923880 -0.025841 0.057 Uiso 1 1 calc R U . . .
 C35 C 0.40819(15) 0.98925(13) 0.08017(11) 0.0323(4) Uani 1 1 d . . . . .
 H35A H 0.474896 0.971110 0.057331 0.039 Uiso 1 1 calc R U . . .
 H35B H 0.370776 1.041211 0.048315 0.039 Uiso 1 1 calc R U . . .
 C36 C 0.54342(15) 0.27669(12) 0.25418(10) 0.0281(4) Uani 1 1 d . . . . .
 C37 C 0.6499(2) 0.25201(17) 0.26558(17) 0.0576(8) Uani 1 1 d . . . . .
 H37A H 0.657513 0.276967 0.309693 0.086 Uiso 1 1 calc R U . . .
 H37B H 0.684083 0.278658 0.223465 0.086 Uiso 1 1 calc R U . . .
 H37C H 0.676335 0.184588 0.270889 0.086 Uiso 1 1 calc R U . . .
 C38 C 0.4886(2) 0.24094(15) 0.32220(12) 0.0548(7) Uani 1 1 d . . . . .
 H38A H 0.512134 0.173354 0.329842 0.082 Uiso 1 1 calc R U . . .
 H38B H 0.420048 0.258972 0.315543 0.082 Uiso 1 1 calc R U . . .
 H38C H 0.498538 0.267647 0.364718 0.082 Uiso 1 1 calc R U . . .
 C39 C 0.53543(18) 0.22952(14) 0.18808(12) 0.0385(5) Uani 1 1 d . . . . .
 H39A H 0.585096 0.239156 0.148874 0.046 Uiso 1 1 calc R U . . .
 H39B H 0.548306 0.162118 0.202161 0.046 Uiso 1 1 calc R U . . .
 C40 C 0.41676(15) 0.36729(13) 0.12988(10) 0.0282(4) Uani 1 1 d . . . . .
 C41 C 0.46539(17) 0.37785(14) 0.05196(10) 0.0358(5) Uani 1 1 d . . . . .
 H41A H 0.453842 0.443693 0.034740 0.054 Uiso 1 1 calc R U . . .
 H41B H 0.438725 0.347790 0.019568 0.054 Uiso 1 1 calc R U . . .
 H41C H 0.534523 0.348788 0.052029 0.054 Uiso 1 1 calc R U . . .
 C42 C 0.30730(17) 0.40377(17) 0.12833(14) 0.0439(5) Uani 1 1 d . . . . .
 H42A H 0.276528 0.402786 0.178279 0.066 Uiso 1 1 calc R U . . .
 H42B H 0.284917 0.364422 0.100966 0.066 Uiso 1 1 calc R U . . .
 H42C H 0.290747 0.467329 0.104739 0.066 Uiso 1 1 calc R U . . .
 C43 C 0.43950(19) 0.26516(14) 0.15934(12) 0.0407(5) Uani 1 1 d . . . . .
 H43A H 0.389692 0.256652 0.198799 0.049 Uiso 1 1 calc R U . . .
 H43B H 0.437118 0.228342 0.119885 0.049 Uiso 1 1 calc R U . . .
 C44 C 0.84979(11) 0.53119(11) 0.40301(9) 0.0175(3) Uani 1 1 d . . . . .
 C45 C 0.90666(11) 0.43750(12) 0.37753(9) 0.0188(3) Uani 1 1 d . . . . .
 C46 C 0.89352(12) 0.35148(12) 0.39973(10) 0.0229(3) Uani 1 1 d . . . . .
 H46 H 0.840658 0.346137 0.433683 0.027 Uiso 1 1 calc R U . . .
 C47 C 0.95704(13) 0.27115(12) 0.37304(10) 0.0248(4) Uani 1 1 d . . . . .
 C48 C 1.03504(13) 0.27976(12) 0.32272(10) 0.0236(4) Uani 1 1 d . . . . .
 C49 C 1.04850(12) 0.36739(12) 0.30160(9) 0.0230(3) Uani 1 1 d . . . . .
 H49 H 1.101654 0.373311 0.268183 0.028 Uiso 1 1 calc R U . . .
 C50 C 0.98558(11) 0.44597(12) 0.32858(9) 0.0191(3) Uani 1 1 d . . . . .
 C51 C 0.98211(11) 0.54418(12) 0.31401(9) 0.0189(3) Uani 1 1 d . . . . .
 C52 C 1.04392(12) 0.58938(12) 0.27267(9) 0.0213(3) Uani 1 1 d . . . . .
 H52 H 1.100421 0.554451 0.247272 0.026 Uiso 1 1 calc R U . . .
 C53 C 1.02425(12) 0.68579(12) 0.26782(9) 0.0208(3) Uani 1 1 d . . . . .
 C54 C 0.93755(12) 0.73774(12) 0.30214(9) 0.0217(3) Uani 1 1 d . . . . .
 C55 C 0.87565(12) 0.69029(12) 0.34373(9) 0.0203(3) Uani 1 1 d . . . . .
 H55 H 0.816600 0.724727 0.366358 0.024 Uiso 1 1 calc R U . . .
 C56 C 0.89886(11) 0.59551(12) 0.35222(9) 0.0182(3) Uani 1 1 d . . . . .
 C73 C 0.87468(14) 0.48229(15) 0.15417(10) 0.0315(4) Uani 1 1 d . . . . .
 H73A H 0.916289 0.522441 0.133861 0.038 Uiso 1 1 calc R U . . .
 H73B H 0.906046 0.437785 0.193672 0.038 Uiso 1 1 calc R U . . .
 C74 C 0.68243(13) 0.50608(13) 0.12682(9) 0.0246(4) Uani 1 1 d . . . . .
 H74A H 0.639744 0.471821 0.155891 0.029 Uiso 1 1 calc R U . . .
 H74B H 0.644085 0.556064 0.093986 0.029 Uiso 1 1 calc R U . . .
 C75 C 0.76368(15) 0.44178(13) 0.08403(9) 0.0290(4) Uani 1 1 d . . . . .
 C76 C 0.85453(14) 0.43245(14) 0.09555(10) 0.0315(4) Uani 1 1 d . . . . .
 C77 C 0.94165(18) 0.3740(2) 0.05437(13) 0.0524(7) Uani 1 1 d . . . . .
 H77A H 0.984031 0.412234 0.033383 0.079 Uiso 1 1 calc R U . . .
 H77B H 0.921476 0.348671 0.015235 0.079 Uiso 1 1 calc R U . . .
 H77C H 0.975987 0.323149 0.087757 0.079 Uiso 1 1 calc R U . . .
 C78 C 0.73357(18) 0.38969(17) 0.03187(12) 0.0433(6) Uani 1 1 d . . . . .
 H78A H 0.789316 0.361143 -0.000685 0.065 Uiso 1 1 calc R U . . .
 H78B H 0.684626 0.432628 0.002979 0.065 Uiso 1 1 calc R U . . .
 H78C H 0.707209 0.341462 0.059432 0.065 Uiso 1 1 calc R U . . .
 C57 C 1.1118(6) 0.1969(5) 0.2871(5) 0.0243(19) Uani 0.438(7) 1 d D . P A 1
 C58 C 1.0880(10) 0.1994(11) 0.2083(5) 0.046(2) Uani 0.438(7) 1 d D . P A 1
 H58A H 1.021787 0.196838 0.208767 0.069 Uiso 0.438(7) 1 calc R U P A 1
 H58B H 1.131736 0.146166 0.185798 0.069 Uiso 0.438(7) 1 calc R U P A 1
 H58C H 1.095370 0.256720 0.180186 0.069 Uiso 0.438(7) 1 calc R U P A 1
 C59 C 1.2148(4) 0.2026(5) 0.2870(5) 0.0425(16) Uani 0.438(7) 1 d D . P A 1
 H59A H 1.221381 0.260246 0.259100 0.064 Uiso 0.438(7) 1 calc R U P A 1
 H59B H 1.259503 0.149776 0.264649 0.064 Uiso 0.438(7) 1 calc R U P A 1
 H59C H 1.229205 0.201270 0.337232 0.064 Uiso 0.438(7) 1 calc R U P A 1
 C60 C 1.1026(4) 0.1066(3) 0.3306(3) 0.0343(13) Uani 0.438(7) 1 d D . P A 1
 H60A H 1.139263 0.054283 0.302759 0.041 Uiso 0.438(7) 1 calc R U P A 1
 H60B H 1.131782 0.099173 0.377032 0.041 Uiso 0.438(7) 1 calc R U P A 1
 C61 C 0.9400(6) 0.1787(7) 0.3931(4) 0.034(2) Uani 0.438(7) 1 d D . P A 1
 C62 C 0.9609(7) 0.1508(5) 0.4737(3) 0.0536(19) Uani 0.438(7) 1 d D . P A 1
 H62A H 0.921067 0.198953 0.503442 0.080 Uiso 0.438(7) 1 calc R U P A 1
 H62B H 1.028700 0.143711 0.478030 0.080 Uiso 0.438(7) 1 calc R U P A 1
 H62C H 0.946025 0.092101 0.490569 0.080 Uiso 0.438(7) 1 calc R U P A 1
 C63 C 0.8339(6) 0.1862(11) 0.3881(8) 0.054(3) Uani 0.438(7) 1 d D . P A 1
 H63A H 0.822774 0.125209 0.401641 0.082 Uiso 0.438(7) 1 calc R U P A 1
 H63B H 0.817635 0.208270 0.338092 0.082 Uiso 0.438(7) 1 calc R U P A 1
 H63C H 0.793546 0.229778 0.421371 0.082 Uiso 0.438(7) 1 calc R U P A 1
 C64 C 1.0009(4) 0.1020(4) 0.3472(4) 0.0381(14) Uani 0.438(7) 1 d D . P A 1
 H64A H 1.000517 0.041053 0.373820 0.046 Uiso 0.438(7) 1 calc R U P A 1
 H64B H 0.972031 0.107448 0.300926 0.046 Uiso 0.438(7) 1 calc R U P A 1
 C65 C 1.0974(7) 0.7307(5) 0.2263(4) 0.0268(14) Uani 0.685(8) 1 d D . P B 1
 C66 C 1.1793(5) 0.7190(4) 0.2745(4) 0.0401(12) Uani 0.685(8) 1 d D . P B 1
 H66A H 1.211208 0.653051 0.285233 0.060 Uiso 0.685(8) 1 calc R U P B 1
 H66B H 1.152962 0.746346 0.320127 0.060 Uiso 0.685(8) 1 calc R U P B 1
 H66C H 1.225761 0.750244 0.248678 0.060 Uiso 0.685(8) 1 calc R U P B 1
 C67 C 1.1436(5) 0.6865(4) 0.1553(3) 0.0366(12) Uani 0.685(8) 1 d D . P B 1
 H67A H 1.093206 0.688097 0.124686 0.055 Uiso 0.685(8) 1 calc R U P B 1
 H67B H 1.180230 0.622181 0.167394 0.055 Uiso 0.685(8) 1 calc R U P B 1
 H67C H 1.186546 0.721263 0.128776 0.055 Uiso 0.685(8) 1 calc R U P B 1
 C68 C 1.0503(3) 0.8338(2) 0.2044(3) 0.0404(11) Uani 0.685(8) 1 d D . P B 1
 H68A H 1.100789 0.864306 0.184396 0.049 Uiso 0.685(8) 1 calc R U P B 1
 H68B H 1.007781 0.839725 0.165694 0.049 Uiso 0.685(8) 1 calc R U P B 1
 C69 C 0.9071(5) 0.8454(6) 0.2980(4) 0.0271(12) Uani 0.685(8) 1 d D . P B 1
 C70 C 0.8729(6) 0.8765(7) 0.3749(4) 0.0493(16) Uani 0.685(8) 1 d D . P B 1
 H70A H 0.860154 0.943787 0.372627 0.074 Uiso 0.685(8) 1 calc R U P B 1
 H70B H 0.922700 0.846384 0.407767 0.074 Uiso 0.685(8) 1 calc R U P B 1
 H70C H 0.814033 0.859064 0.393066 0.074 Uiso 0.685(8) 1 calc R U P B 1
 C71 C 0.8252(4) 0.8833(6) 0.2496(4) 0.0457(15) Uani 0.685(8) 1 d D . P B 1
 H71A H 0.772079 0.857241 0.269012 0.068 Uiso 0.685(8) 1 calc R U P B 1
 H71B H 0.847485 0.866111 0.200073 0.068 Uiso 0.685(8) 1 calc R U P B 1
 H71C H 0.803394 0.950809 0.248424 0.068 Uiso 0.685(8) 1 calc R U P B 1
 C72 C 0.9927(3) 0.8823(3) 0.2684(3) 0.0433(11) Uani 0.685(8) 1 d D . P B 1
 H72A H 0.969244 0.949370 0.252965 0.052 Uiso 0.685(8) 1 calc R U P B 1
 H72B H 1.034811 0.874360 0.307739 0.052 Uiso 0.685(8) 1 calc R U P B 1
 C79 C 0.7367(3) 0.68826(18) 0.18301(14) 0.0274(7) Uani 0.893(4) 1 d D . P C 1
 H79A H 0.668085 0.723508 0.185011 0.033 Uiso 0.893(4) 1 d R U P C 1
 H79B H 0.763885 0.701208 0.225191 0.033 Uiso 0.893(4) 1 d R U P C 1
 C80 C 0.78936(16) 0.72067(15) 0.11238(11) 0.0274(5) Uani 0.893(4) 1 d D . P C
 1
 C81 C 0.8818(2) 0.7169(3) 0.1099(2) 0.0411(8) Uani 0.893(4) 1 d D . P C 1
 H81A H 0.914715 0.735111 0.065628 0.049 Uiso 0.893(4) 1 calc R U P C 1
 H81B H 0.914875 0.695952 0.152503 0.049 Uiso 0.893(4) 1 calc R U P C 1
 C82 C 0.73729(15) 0.75304(14) 0.04665(11) 0.0262(5) Uani 0.893(4) 1 d D . P C
 1
 C83 C 0.6467(3) 0.7591(5) 0.0471(3) 0.0361(10) Uani 0.893(4) 1 d D . P C 1
 H83A H 0.611694 0.742384 0.090785 0.043 Uiso 0.893(4) 1 calc R U P C 1
 H83B H 0.615562 0.780275 0.003639 0.043 Uiso 0.893(4) 1 calc R U P C 1
 C84 C 0.7932(2) 0.7793(2) -0.02308(14) 0.0430(8) Uani 0.893(4) 1 d D . P C 1
 H84A H 0.750117 0.801922 -0.061858 0.065 Uiso 0.893(4) 1 calc R U P C 1
 H84B H 0.844352 0.724977 -0.037237 0.065 Uiso 0.893(4) 1 calc R U P C 1
 H84C H 0.821476 0.828058 -0.015286 0.065 Uiso 0.893(4) 1 calc R U P C 1
 C57A C 1.1016(5) 0.1959(6) 0.2908(4) 0.0334(18) Uani 0.562(7) 1 d D . P A 2
 C58A C 1.1138(8) 0.2149(8) 0.2067(4) 0.048(2) Uani 0.562(7) 1 d D . P A 2
 H58D H 1.138977 0.268575 0.193138 0.072 Uiso 0.562(7) 1 calc R U P A 2
 H58E H 1.051448 0.227356 0.187418 0.072 Uiso 0.562(7) 1 calc R U P A 2
 H58F H 1.158510 0.160602 0.186226 0.072 Uiso 0.562(7) 1 calc R U P A 2
 C59A C 1.2005(4) 0.1777(4) 0.3186(4) 0.0460(14) Uani 0.562(7) 1 d D . P A 2
 H59D H 1.246898 0.128383 0.293395 0.069 Uiso 0.562(7) 1 calc R U P A 2
 H59E H 1.196423 0.158754 0.371157 0.069 Uiso 0.562(7) 1 calc R U P A 2
 H59F H 1.221412 0.234290 0.309125 0.069 Uiso 0.562(7) 1 calc R U P A 2
 C60A C 1.0643(5) 0.1104(3) 0.3091(3) 0.0447(12) Uani 0.562(7) 1 d D . P A 2
 H60C H 1.013731 0.115139 0.276946 0.054 Uiso 0.562(7) 1 calc R U P A 2
 H60D H 1.117337 0.054724 0.298833 0.054 Uiso 0.562(7) 1 calc R U P A 2
 C61A C 0.9354(5) 0.1776(5) 0.4061(3) 0.0308(15) Uani 0.562(7) 1 d D . P A 2
 C62A C 0.9136(5) 0.1727(4) 0.4899(3) 0.0543(15) Uani 0.562(7) 1 d D . P A 2
 H62D H 0.852667 0.218221 0.502368 0.081 Uiso 0.562(7) 1 calc R U P A 2
 H62E H 0.965145 0.186132 0.511479 0.081 Uiso 0.562(7) 1 calc R U P A 2
 H62F H 0.909127 0.110520 0.508985 0.081 Uiso 0.562(7) 1 calc R U P A 2
 C63A C 0.8475(6) 0.1690(9) 0.3735(6) 0.053(2) Uani 0.562(7) 1 d D . P A 2
 H63D H 0.834717 0.110051 0.392905 0.080 Uiso 0.562(7) 1 calc R U P A 2
 H63E H 0.860045 0.171307 0.320319 0.080 Uiso 0.562(7) 1 calc R U P A 2
 H63F H 0.791746 0.220165 0.386343 0.080 Uiso 0.562(7) 1 calc R U P A 2
 C64A C 1.0242(3) 0.0990(3) 0.3869(3) 0.0435(12) Uani 0.562(7) 1 d D . P A 2
 H64C H 1.074201 0.096075 0.419054 0.052 Uiso 0.562(7) 1 calc R U P A 2
 H64D H 1.007330 0.039638 0.396316 0.052 Uiso 0.562(7) 1 calc R U P A 2
 C65A C 1.1046(14) 0.7324(10) 0.2306(9) 0.028(3) Uani 0.315(8) 1 d D . P B 2
 C66A C 1.1963(10) 0.6841(9) 0.2672(9) 0.044(3) Uani 0.315(8) 1 d D . P B 2
 H66D H 1.219471 0.619773 0.255748 0.066 Uiso 0.315(8) 1 calc R U P B 2
 H66E H 1.183025 0.685431 0.320100 0.066 Uiso 0.315(8) 1 calc R U P B 2
 H66F H 1.245309 0.716175 0.249274 0.066 Uiso 0.315(8) 1 calc R U P B 2
 C67A C 1.1190(10) 0.7190(9) 0.1496(6) 0.039(3) Uani 0.315(8) 1 d D . P B 2
 H67D H 1.061150 0.754565 0.126350 0.058 Uiso 0.315(8) 1 calc R U P B 2
 H67E H 1.131390 0.653296 0.143716 0.058 Uiso 0.315(8) 1 calc R U P B 2
 H67F H 1.173726 0.740752 0.126611 0.058 Uiso 0.315(8) 1 calc R U P B 2
 C68A C 1.0737(5) 0.8341(5) 0.2425(6) 0.0368(19) Uani 0.315(8) 1 d D . P B 2
 H68C H 1.086386 0.840132 0.292331 0.044 Uiso 0.315(8) 1 calc R U P B 2
 H68D H 1.113678 0.866212 0.207840 0.044 Uiso 0.315(8) 1 calc R U P B 2
 C69A C 0.9051(11) 0.8385(15) 0.2919(8) 0.032(3) Uani 0.315(8) 1 d D . P B 2
 C70A C 0.9020(11) 0.8805(14) 0.3640(7) 0.040(3) Uani 0.315(8) 1 d D . P B 2
 H70D H 0.873831 0.947625 0.356973 0.060 Uiso 0.315(8) 1 calc R U P B 2
 H70E H 0.967269 0.867056 0.378157 0.060 Uiso 0.315(8) 1 calc R U P B 2
 H70F H 0.862975 0.853352 0.402408 0.060 Uiso 0.315(8) 1 calc R U P B 2
 C71A C 0.8029(9) 0.8766(13) 0.2669(8) 0.035(2) Uani 0.315(8) 1 d D . P B 2
 H71D H 0.756998 0.857679 0.304355 0.052 Uiso 0.315(8) 1 calc R U P B 2
 H71E H 0.800707 0.852071 0.221211 0.052 Uiso 0.315(8) 1 calc R U P B 2
 H71F H 0.786382 0.944320 0.259157 0.052 Uiso 0.315(8) 1 calc R U P B 2
 C72A C 0.9703(6) 0.8819(6) 0.2330(6) 0.036(2) Uani 0.315(8) 1 d D . P B 2
 H72C H 0.955949 0.875331 0.183732 0.044 Uiso 0.315(8) 1 calc R U P B 2
 H72D H 0.957019 0.948660 0.237950 0.044 Uiso 0.315(8) 1 calc R U P B 2
 C79A C 0.6399(16) 0.755(3) 0.0562(17) 0.015(5) Uani 0.107(4) 1 d D U P C 2
 H79C H 0.623179 0.699224 0.049239 0.022 Uiso 0.107(4) 1 calc R U P C 2
 H79D H 0.652387 0.788327 0.008677 0.022 Uiso 0.107(4) 1 calc R U P C 2
 H79E H 0.586560 0.795386 0.084424 0.022 Uiso 0.107(4) 1 calc R U P C 2
 C80A C 0.7296(8) 0.7289(9) 0.0974(6) 0.014(3) Uani 0.107(4) 1 d D U P C 2
 C81A C 0.726(2) 0.6898(7) 0.1666(8) 0.021(5) Uani 0.107(4) 1 d D . P C 2
 H81C H 0.662815 0.727898 0.185223 0.025 Uiso 0.107(4) 1 d R U P C 2
 H81D H 0.772765 0.713258 0.187303 0.025 Uiso 0.107(4) 1 d R U P C 2
 C82A C 0.8194(9) 0.7447(11) 0.0607(7) 0.022(3) Uani 0.107(4) 1 d D . P C 2
 C83A C 0.8273(19) 0.785(2) -0.0065(9) 0.051(8) Uani 0.107(4) 1 d D . P C 2
 H83C H 0.773008 0.806026 -0.033796 0.061 Uiso 0.107(4) 1 calc R U P C 2
 H83D H 0.887231 0.793708 -0.027453 0.061 Uiso 0.107(4) 1 calc R U P C 2
 C84A C 0.9032(15) 0.726(3) 0.1053(14) 0.031(5) Uani 0.107(4) 1 d D U P C 2
 H84D H 0.959301 0.742823 0.085057 0.037 Uiso 0.107(4) 1 calc R U P C 2
 H84E H 0.899884 0.696757 0.153726 0.037 Uiso 0.107(4) 1 calc R U P C 2
 C1_1 C 0.8664(12) 1.1271(14) 0.1153(10) 0.131(7) Uani 0.5 1 d D U P D -1
 H1A_1 H 0.875052 1.171227 0.146006 0.196 Uiso 0.5 1 calc R U P D -1
 H1B_1 H 0.847701 1.076462 0.146284 0.196 Uiso 0.5 1 calc R U P D -1
 H1C_1 H 0.816234 1.158576 0.083067 0.196 Uiso 0.5 1 calc R U P D -1
 C2_1 C 0.9605(7) 1.0881(7) 0.0695(5) 0.098(2) Uani 0.5 1 d D U P D -1
 H2A_1 H 0.978178 1.139442 0.037711 0.118 Uiso 0.5 1 calc R U P D -1
 H2B_1 H 1.011791 1.060196 0.102424 0.118 Uiso 0.5 1 calc R U P D -1
 C3_1 C 0.9553(10) 1.0176(10) 0.0238(8) 0.085(3) Uani 0.5 1 d D U P D -1
 H3A_1 H 0.952267 0.961628 0.057094 0.102 Uiso 0.5 1 calc R U P D -1
 H3B_1 H 0.893156 1.040793 0.002344 0.102 Uiso 0.5 1 calc R U P D -1
 C4_1 C 1.0287(11) 0.9874(7) -0.0356(7) 0.075(2) Uani 0.5 1 d D U P D -1
 H4A_1 H 1.082290 1.013348 -0.031237 0.090 Uiso 0.5 1 calc R U P D -1
 H4B_1 H 1.001177 1.016750 -0.081727 0.090 Uiso 0.5 1 calc R U P D -1
 C5_1 C 1.0705(7) 0.8877(5) -0.0434(4) 0.082(2) Uani 0.5 1 d D U P D -1
 H5A_1 H 1.017839 0.857746 -0.036927 0.099 Uiso 0.5 1 calc R U P D -1
 H5B_1 H 1.112371 0.860033 -0.003663 0.099 Uiso 0.5 1 calc R U P D -1
 C6_1 C 1.1284(10) 0.8655(9) -0.1155(6) 0.081(3) Uani 0.5 1 d D U P D -1
 H6A_1 H 1.090722 0.899272 -0.155567 0.122 Uiso 0.5 1 calc R U P D -1
 H6B_1 H 1.144123 0.798865 -0.119155 0.122 Uiso 0.5 1 calc R U P D -1
 H6C_1 H 1.187664 0.884002 -0.118402 0.122 Uiso 0.5 1 calc R U P D -1
 C1_2 C 0.3109(8) 1.0219(13) 0.4831(7) 0.087(4) Uani 0.5 1 d D U P E -1
 H1A_2 H 0.319746 0.977588 0.447263 0.130 Uiso 0.5 1 calc R U P E -1
 H1B_2 H 0.325555 1.078300 0.458935 0.130 Uiso 0.5 1 calc R U P E -1
 H1C_2 H 0.244393 1.037079 0.504819 0.130 Uiso 0.5 1 calc R U P E -1
 C2_2 C 0.3762(6) 0.9804(5) 0.5410(4) 0.0709(18) Uani 0.5 1 d D U P E -1
 H2A_2 H 0.361798 1.023500 0.578991 0.085 Uiso 0.5 1 calc R U P E -1
 H2B_2 H 0.361541 0.922644 0.563727 0.085 Uiso 0.5 1 calc R U P E -1
 C3_2 C 0.4785(6) 0.9588(6) 0.5180(5) 0.0860(19) Uani 0.5 1 d D U P E -1
 H3A_2 H 0.506258 0.900819 0.548540 0.103 Uiso 0.5 1 calc R U P E -1
 H3B_2 H 0.483493 0.940669 0.468155 0.103 Uiso 0.5 1 calc R U P E -1
 C4_2 C 0.5421(6) 1.0046(8) 0.5140(5) 0.098(2) Uani 0.5 1 d D U P E -1
 H4A_2 H 0.549540 1.012094 0.564752 0.118 Uiso 0.5 1 calc R U P E -1
 H4B_2 H 0.512206 1.067327 0.490754 0.118 Uiso 0.5 1 calc R U P E -1
 C5_2 C 0.6393(7) 0.9754(10) 0.4776(7) 0.127(3) Uani 0.5 1 d D U P E -1
 H5A_2 H 0.653377 0.909550 0.469405 0.153 Uiso 0.5 1 calc R U P E -1
 H5B_2 H 0.640618 1.011492 0.429231 0.153 Uiso 0.5 1 calc R U P E -1
 C6_2 C 0.7158(8) 0.9858(15) 0.5162(9) 0.075(3) Uani 0.5 1 d D U P E -1
 H6A_2 H 0.754431 1.020157 0.483589 0.113 Uiso 0.5 1 calc R U P E -1
 H6B_2 H 0.756522 0.924499 0.532366 0.113 Uiso 0.5 1 calc R U P E -1
 H6C_2 H 0.687706 1.019593 0.558699 0.113 Uiso 0.5 1 calc R U P E -1


_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 N1 1.8622(14) . ?
 Ge1 C73 1.9522(18) . ?
 Ge1 C74 1.9509(18) . ?
 Ge1 C79 1.957(3) . ?
 Ge1 C81A 1.962(9) . ?
 N1 H1 0.83(2) . ?
 N1 C1 1.4100(19) . ?
 C1 C2 1.416(2) . ?
 C1 C6 1.411(2) . ?
 C2 C3 1.393(2) . ?
 C2 C44 1.528(2) . ?
 C3 C4 1.386(2) . ?
 C3 C8 1.519(2) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.386(2) . ?
 C5 C6 1.408(2) . ?
 C5 C12 1.522(2) . ?
 C6 C15 1.531(2) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.546(2) . ?
 C7 C44 1.567(2) . ?
 C8 C9 1.533(3) . ?
 C8 C10 1.540(2) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.542(2) . ?
 C11 C15 1.574(2) . ?
 C12 C13 1.532(2) . ?
 C12 C14 1.534(2) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 C16 1.524(2) . ?
 C15 C27 1.537(2) . ?
 C16 C17 1.373(2) . ?
 C16 C21 1.406(2) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.410(2) . ?
 C18 C19 1.409(2) . ?
 C18 C36 1.531(2) . ?
 C19 C20 1.399(2) . ?
 C19 C40 1.535(2) . ?
 C20 H20 0.9500 . ?
 C20 C21 1.383(2) . ?
 C21 C22 1.461(2) . ?
 C22 C23 1.388(2) . ?
 C22 C27 1.403(2) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.399(2) . ?
 C24 C25 1.410(2) . ?
 C24 C32 1.536(2) . ?
 C25 C26 1.410(2) . ?
 C25 C28 1.534(2) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.375(2) . ?
 C28 C29 1.530(3) . ?
 C28 C30 1.536(3) . ?
 C28 C31 1.535(3) . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 H31A 0.9900 . ?
 C31 H31B 0.9900 . ?
 C31 C35 1.506(3) . ?
 C32 C33 1.539(3) . ?
 C32 C34 1.534(3) . ?
 C32 C35 1.530(3) . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34A 0.9800 . ?
 C34 H34B 0.9800 . ?
 C34 H34C 0.9800 . ?
 C35 H35A 0.9900 . ?
 C35 H35B 0.9900 . ?
 C36 C37 1.529(3) . ?
 C36 C38 1.533(3) . ?
 C36 C39 1.536(3) . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C43 1.491(3) . ?
 C40 C41 1.541(3) . ?
 C40 C42 1.539(3) . ?
 C40 C43 1.528(3) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C44 C45 1.528(2) . ?
 C44 C56 1.532(2) . ?
 C45 C46 1.376(2) . ?
 C45 C50 1.403(2) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.410(2) . ?
 C47 C48 1.407(3) . ?
 C47 C61 1.486(13) . ?
 C47 C61A 1.572(9) . ?
 C48 C49 1.398(3) . ?
 C48 C57 1.581(10) . ?
 C48 C57A 1.503(10) . ?
 C49 H49 0.9500 . ?
 C49 C50 1.389(2) . ?
 C50 C51 1.466(2) . ?
 C51 C52 1.386(2) . ?
 C51 C56 1.406(2) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.400(2) . ?
 C53 C54 1.411(2) . ?
 C53 C65 1.509(12) . ?
 C53 C65A 1.58(2) . ?
 C54 C55 1.410(2) . ?
 C54 C69 1.558(9) . ?
 C54 C69A 1.46(2) . ?
 C55 H55 0.9500 . ?
 C55 C56 1.371(2) . ?
 C73 H73A 0.9900 . ?
 C73 H73B 0.9900 . ?
 C73 C76 1.510(3) . ?
 C74 H74A 0.9900 . ?
 C74 H74B 0.9900 . ?
 C74 C75 1.515(2) . ?
 C75 C76 1.338(3) . ?
 C75 C78 1.509(3) . ?
 C76 C77 1.510(3) . ?
 C77 H77A 0.9800 . ?
 C77 H77B 0.9800 . ?
 C77 H77C 0.9800 . ?
 C78 H78A 0.9800 . ?
 C78 H78B 0.9800 . ?
 C78 H78C 0.9800 . ?
 C57 C58 1.544(6) . ?
 C57 C59 1.534(6) . ?
 C57 C60 1.528(6) . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C59 H59A 0.9800 . ?
 C59 H59B 0.9800 . ?
 C59 H59C 0.9800 . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 C60 C64 1.502(6) . ?
 C61 C62 1.546(7) . ?
 C61 C63 1.539(7) . ?
 C61 C64 1.534(7) . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C63 H63C 0.9800 . ?
 C64 H64A 0.9900 . ?
 C64 H64B 0.9900 . ?
 C65 C66 1.543(7) . ?
 C65 C67 1.550(7) . ?
 C65 C68 1.538(7) . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C67 H67A 0.9800 . ?
 C67 H67B 0.9800 . ?
 C67 H67C 0.9800 . ?
 C68 H68A 0.9900 . ?
 C68 H68B 0.9900 . ?
 C68 C72 1.513(6) . ?
 C69 C70 1.544(6) . ?
 C69 C71 1.522(7) . ?
 C69 C72 1.527(7) . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C71 H71A 0.9800 . ?
 C71 H71B 0.9800 . ?
 C71 H71C 0.9800 . ?
 C72 H72A 0.9900 . ?
 C72 H72B 0.9900 . ?
 C79 H79A 0.9903 . ?
 C79 H79B 0.9894 . ?
 C79 C80 1.534(3) . ?
 C80 C81 1.333(4) . ?
 C80 C82 1.475(3) . ?
 C81 H81A 0.9500 . ?
 C81 H81B 0.9500 . ?
 C82 C83 1.302(4) . ?
 C82 C84 1.514(3) . ?
 C83 H83A 0.9500 . ?
 C83 H83B 0.9500 . ?
 C84 H84A 0.9800 . ?
 C84 H84B 0.9800 . ?
 C84 H84C 0.9800 . ?
 C57A C58A 1.550(6) . ?
 C57A C59A 1.537(6) . ?
 C57A C60A 1.531(6) . ?
 C58A H58D 0.9800 . ?
 C58A H58E 0.9800 . ?
 C58A H58F 0.9800 . ?
 C59A H59D 0.9800 . ?
 C59A H59E 0.9800 . ?
 C59A H59F 0.9800 . ?
 C60A H60C 0.9900 . ?
 C60A H60D 0.9900 . ?
 C60A C64A 1.499(6) . ?
 C61A C62A 1.548(6) . ?
 C61A C63A 1.535(6) . ?
 C61A C64A 1.530(5) . ?
 C62A H62D 0.9800 . ?
 C62A H62E 0.9800 . ?
 C62A H62F 0.9800 . ?
 C63A H63D 0.9800 . ?
 C63A H63E 0.9800 . ?
 C63A H63F 0.9800 . ?
 C64A H64C 0.9900 . ?
 C64A H64D 0.9900 . ?
 C65A C66A 1.527(13) . ?
 C65A C67A 1.529(14) . ?
 C65A C68A 1.517(14) . ?
 C66A H66D 0.9800 . ?
 C66A H66E 0.9800 . ?
 C66A H66F 0.9800 . ?
 C67A H67D 0.9800 . ?
 C67A H67E 0.9800 . ?
 C67A H67F 0.9800 . ?
 C68A H68C 0.9900 . ?
 C68A H68D 0.9900 . ?
 C68A C72A 1.499(11) . ?
 C69A C70A 1.551(14) . ?
 C69A C71A 1.546(14) . ?
 C69A C72A 1.565(13) . ?
 C70A H70D 0.9800 . ?
 C70A H70E 0.9800 . ?
 C70A H70F 0.9800 . ?
 C71A H71D 0.9800 . ?
 C71A H71E 0.9800 . ?
 C71A H71F 0.9800 . ?
 C72A H72C 0.9900 . ?
 C72A H72D 0.9900 . ?
 C79A H79C 0.9800 . ?
 C79A H79D 0.9800 . ?
 C79A H79E 0.9800 . ?
 C79A C80A 1.530(10) . ?
 C80A C81A 1.345(10) . ?
 C80A C82A 1.471(9) . ?
 C81A H81C 0.9900 . ?
 C81A H81D 0.9897 . ?
 C82A C83A 1.324(10) . ?
 C82A C84A 1.506(10) . ?
 C83A H83C 0.9500 . ?
 C83A H83D 0.9500 . ?
 C84A H84D 0.9500 . ?
 C84A H84E 0.9500 . ?
 C1_1 H1A_1 0.9800 . ?
 C1_1 H1B_1 0.9800 . ?
 C1_1 H1C_1 0.9800 . ?
 C1_1 C2_1 1.529(9) . ?
 C2_1 H2A_1 0.9900 . ?
 C2_1 H2B_1 0.9900 . ?
 C2_1 C3_1 1.477(9) . ?
 C3_1 H3A_1 0.9900 . ?
 C3_1 H3B_1 0.9900 . ?
 C3_1 C4_1 1.461(6) . ?
 C4_1 H4A_1 0.9900 . ?
 C4_1 H4B_1 0.9900 . ?
 C4_1 C5_1 1.479(8) . ?
 C5_1 H5A_1 0.9900 . ?
 C5_1 H5B_1 0.9900 . ?
 C5_1 C6_1 1.516(8) . ?
 C6_1 H6A_1 0.9800 . ?
 C6_1 H6B_1 0.9800 . ?
 C6_1 H6C_1 0.9800 . ?
 C1_2 H1A_2 0.9800 . ?
 C1_2 H1B_2 0.9800 . ?
 C1_2 H1C_2 0.9800 . ?
 C1_2 C2_2 1.483(8) . ?
 C2_2 H2A_2 0.9900 . ?
 C2_2 H2B_2 0.9900 . ?
 C2_2 C3_2 1.458(7) . ?
 C3_2 H3A_2 0.9900 . ?
 C3_2 H3B_2 0.9900 . ?
 C3_2 C4_2 1.303(6) . ?
 C4_2 H4A_2 0.9900 . ?
 C4_2 H4B_2 0.9900 . ?
 C4_2 C5_2 1.466(8) . ?
 C5_2 H5A_2 0.9900 . ?
 C5_2 H5B_2 0.9900 . ?
 C5_2 C6_2 1.459(9) . ?
 C6_2 H6A_2 0.9800 . ?
 C6_2 H6B_2 0.9800 . ?
 C6_2 H6C_2 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
 N1 Ge1 C73 106.35(8) . . ?
 N1 Ge1 C74 112.59(7) . . ?
 N1 Ge1 C79 108.37(9) . . ?
 N1 Ge1 C81A 116.7(5) . . ?
 C73 Ge1 C79 113.28(12) . . ?
 C73 Ge1 C81A 114.2(7) . . ?
 C74 Ge1 C73 93.14(8) . . ?
 C74 Ge1 C79 121.53(11) . . ?
 C74 Ge1 C81A 111.4(7) . . ?
 Ge1 N1 H1 105.5(15) . . ?
 C1 N1 Ge1 131.62(11) . . ?
 C1 N1 H1 110.6(15) . . ?
 N1 C1 C2 119.09(14) . . ?
 N1 C1 C6 123.88(14) . . ?
 C6 C1 C2 116.75(13) . . ?
 C1 C2 C44 127.26(13) . . ?
 C3 C2 C1 122.01(14) . . ?
 C3 C2 C44 110.57(14) . . ?
 C2 C3 C8 113.11(14) . . ?
 C4 C3 C2 120.77(15) . . ?
 C4 C3 C8 126.12(14) . . ?
 C3 C4 H4 120.9 . . ?
 C5 C4 C3 118.22(14) . . ?
 C5 C4 H4 120.9 . . ?
 C4 C5 C6 122.17(14) . . ?
 C4 C5 C12 124.48(13) . . ?
 C6 C5 C12 113.18(13) . . ?
 C1 C6 C15 130.29(13) . . ?
 C5 C6 C1 120.04(14) . . ?
 C5 C6 C15 109.64(13) . . ?
 H7A C7 H7B 108.3 . . ?
 C8 C7 H7A 110.0 . . ?
 C8 C7 H7B 110.0 . . ?
 C8 C7 C44 108.66(13) . . ?
 C44 C7 H7A 110.0 . . ?
 C44 C7 H7B 110.0 . . ?
 C3 C8 C7 102.14(13) . . ?
 C3 C8 C9 111.55(14) . . ?
 C3 C8 C10 111.88(14) . . ?
 C9 C8 C7 112.46(15) . . ?
 C9 C8 C10 108.54(15) . . ?
 C10 C8 C7 110.21(15) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 H11A C11 H11B 108.4 . . ?
 C12 C11 H11A 110.0 . . ?
 C12 C11 H11B 110.0 . . ?
 C12 C11 C15 108.30(12) . . ?
 C15 C11 H11A 110.0 . . ?
 C15 C11 H11B 110.0 . . ?
 C5 C12 C11 100.64(12) . . ?
 C5 C12 C13 112.74(14) . . ?
 C5 C12 C14 112.03(13) . . ?
 C13 C12 C11 113.59(13) . . ?
 C13 C12 C14 107.75(13) . . ?
 C14 C12 C11 110.07(14) . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C6 C15 C11 100.66(11) . . ?
 C6 C15 C27 117.22(13) . . ?
 C16 C15 C6 123.32(13) . . ?
 C16 C15 C11 105.43(12) . . ?
 C16 C15 C27 100.80(12) . . ?
 C27 C15 C11 108.36(12) . . ?
 C17 C16 C15 130.72(14) . . ?
 C17 C16 C21 119.51(14) . . ?
 C21 C16 C15 109.49(13) . . ?
 C16 C17 H17 119.6 . . ?
 C16 C17 C18 120.85(15) . . ?
 C18 C17 H17 119.6 . . ?
 C17 C18 C36 118.75(15) . . ?
 C19 C18 C17 119.33(15) . . ?
 C19 C18 C36 121.89(15) . . ?
 C18 C19 C40 123.57(15) . . ?
 C20 C19 C18 118.96(15) . . ?
 C20 C19 C40 117.47(15) . . ?
 C19 C20 H20 119.6 . . ?
 C21 C20 C19 120.71(15) . . ?
 C21 C20 H20 119.6 . . ?
 C16 C21 C22 108.71(13) . . ?
 C20 C21 C16 120.24(14) . . ?
 C20 C21 C22 131.03(14) . . ?
 C23 C22 C21 131.38(15) . . ?
 C23 C22 C27 120.01(15) . . ?
 C27 C22 C21 108.60(13) . . ?
 C22 C23 H23 119.5 . . ?
 C22 C23 C24 121.03(15) . . ?
 C24 C23 H23 119.5 . . ?
 C23 C24 C25 118.87(14) . . ?
 C23 C24 C32 118.93(15) . . ?
 C25 C24 C32 122.18(15) . . ?
 C24 C25 C28 123.09(15) . . ?
 C26 C25 C24 119.26(15) . . ?
 C26 C25 C28 117.62(15) . . ?
 C25 C26 H26 119.4 . . ?
 C27 C26 C25 121.17(15) . . ?
 C27 C26 H26 119.4 . . ?
 C22 C27 C15 109.38(13) . . ?
 C26 C27 C15 131.03(14) . . ?
 C26 C27 C22 119.45(14) . . ?
 C25 C28 C30 110.99(15) . . ?
 C25 C28 C31 110.51(15) . . ?
 C29 C28 C25 108.66(14) . . ?
 C29 C28 C30 109.21(18) . . ?
 C29 C28 C31 110.46(16) . . ?
 C31 C28 C30 107.00(16) . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C28 C30 H30A 109.5 . . ?
 C28 C30 H30B 109.5 . . ?
 C28 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C28 C31 H31A 109.1 . . ?
 C28 C31 H31B 109.1 . . ?
 H31A C31 H31B 107.8 . . ?
 C35 C31 C28 112.61(16) . . ?
 C35 C31 H31A 109.1 . . ?
 C35 C31 H31B 109.1 . . ?
 C24 C32 C33 108.29(14) . . ?
 C34 C32 C24 112.62(15) . . ?
 C34 C32 C33 107.80(17) . . ?
 C35 C32 C24 109.59(15) . . ?
 C35 C32 C33 110.91(16) . . ?
 C35 C32 C34 107.64(15) . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C32 C34 H34A 109.5 . . ?
 C32 C34 H34B 109.5 . . ?
 C32 C34 H34C 109.5 . . ?
 H34A C34 H34B 109.5 . . ?
 H34A C34 H34C 109.5 . . ?
 H34B C34 H34C 109.5 . . ?
 C31 C35 C32 112.33(16) . . ?
 C31 C35 H35A 109.1 . . ?
 C31 C35 H35B 109.1 . . ?
 C32 C35 H35A 109.1 . . ?
 C32 C35 H35B 109.1 . . ?
 H35A C35 H35B 107.9 . . ?
 C18 C36 C38 110.43(16) . . ?
 C18 C36 C39 109.88(15) . . ?
 C37 C36 C18 109.54(17) . . ?
 C37 C36 C38 109.6(2) . . ?
 C37 C36 C39 107.09(18) . . ?
 C38 C36 C39 110.23(18) . . ?
 C36 C37 H37A 109.5 . . ?
 C36 C37 H37B 109.5 . . ?
 C36 C37 H37C 109.5 . . ?
 H37A C37 H37B 109.5 . . ?
 H37A C37 H37C 109.5 . . ?
 H37B C37 H37C 109.5 . . ?
 C36 C38 H38A 109.5 . . ?
 C36 C38 H38B 109.5 . . ?
 C36 C38 H38C 109.5 . . ?
 H38A C38 H38B 109.5 . . ?
 H38A C38 H38C 109.5 . . ?
 H38B C38 H38C 109.5 . . ?
 C36 C39 H39A 109.0 . . ?
 C36 C39 H39B 109.0 . . ?
 H39A C39 H39B 107.8 . . ?
 C43 C39 C36 113.04(18) . . ?
 C43 C39 H39A 109.0 . . ?
 C43 C39 H39B 109.0 . . ?
 C19 C40 C41 109.54(15) . . ?
 C19 C40 C42 109.67(16) . . ?
 C42 C40 C41 109.35(17) . . ?
 C43 C40 C19 110.81(15) . . ?
 C43 C40 C41 110.08(17) . . ?
 C43 C40 C42 107.35(18) . . ?
 C40 C41 H41A 109.5 . . ?
 C40 C41 H41B 109.5 . . ?
 C40 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C40 C42 H42A 109.5 . . ?
 C40 C42 H42B 109.5 . . ?
 C40 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 C39 C43 C40 112.89(18) . . ?
 C39 C43 H43A 109.0 . . ?
 C39 C43 H43B 109.0 . . ?
 C40 C43 H43A 109.0 . . ?
 C40 C43 H43B 109.0 . . ?
 H43A C43 H43B 107.8 . . ?
 C2 C44 C7 102.21(12) . . ?
 C2 C44 C45 119.88(14) . . ?
 C2 C44 C56 114.18(13) . . ?
 C45 C44 C7 109.13(13) . . ?
 C45 C44 C56 100.55(13) . . ?
 C56 C44 C7 111.01(14) . . ?
 C46 C45 C44 129.07(15) . . ?
 C46 C45 C50 119.86(15) . . ?
 C50 C45 C44 110.91(14) . . ?
 C45 C46 H46 119.4 . . ?
 C45 C46 C47 121.22(16) . . ?
 C47 C46 H46 119.4 . . ?
 C46 C47 C61 121.6(3) . . ?
 C46 C47 C61A 115.3(2) . . ?
 C48 C47 C46 118.99(16) . . ?
 C48 C47 C61 119.3(3) . . ?
 C48 C47 C61A 125.6(2) . . ?
 C47 C48 C57 125.2(3) . . ?
 C47 C48 C57A 120.3(3) . . ?
 C49 C48 C47 119.19(16) . . ?
 C49 C48 C57 115.6(3) . . ?
 C49 C48 C57A 120.5(3) . . ?
 C48 C49 H49 119.4 . . ?
 C50 C49 C48 121.23(16) . . ?
 C50 C49 H49 119.4 . . ?
 C45 C50 C51 108.60(14) . . ?
 C49 C50 C45 119.50(16) . . ?
 C49 C50 C51 131.87(16) . . ?
 C52 C51 C50 132.03(15) . . ?
 C52 C51 C56 119.73(16) . . ?
 C56 C51 C50 108.23(14) . . ?
 C51 C52 H52 119.5 . . ?
 C51 C52 C53 120.94(15) . . ?
 C53 C52 H52 119.5 . . ?
 C52 C53 C54 119.28(15) . . ?
 C52 C53 C65 118.6(3) . . ?
 C52 C53 C65A 118.7(5) . . ?
 C54 C53 C65 122.1(3) . . ?
 C54 C53 C65A 121.7(5) . . ?
 C53 C54 C69 123.4(3) . . ?
 C53 C54 C69A 123.0(5) . . ?
 C55 C54 C53 118.69(16) . . ?
 C55 C54 C69 117.9(3) . . ?
 C55 C54 C69A 118.1(5) . . ?
 C54 C55 H55 119.3 . . ?
 C56 C55 C54 121.42(15) . . ?
 C56 C55 H55 119.3 . . ?
 C51 C56 C44 110.74(14) . . ?
 C55 C56 C44 129.50(15) . . ?
 C55 C56 C51 119.64(15) . . ?
 Ge1 C73 H73A 111.0 . . ?
 Ge1 C73 H73B 111.0 . . ?
 H73A C73 H73B 109.0 . . ?
 C76 C73 Ge1 103.89(13) . . ?
 C76 C73 H73A 111.0 . . ?
 C76 C73 H73B 111.0 . . ?
 Ge1 C74 H74A 111.0 . . ?
 Ge1 C74 H74B 111.0 . . ?
 H74A C74 H74B 109.0 . . ?
 C75 C74 Ge1 103.56(13) . . ?
 C75 C74 H74A 111.0 . . ?
 C75 C74 H74B 111.0 . . ?
 C76 C75 C74 119.87(17) . . ?
 C76 C75 C78 124.68(18) . . ?
 C78 C75 C74 115.42(18) . . ?
 C75 C76 C73 119.39(16) . . ?
 C75 C76 C77 124.97(19) . . ?
 C77 C76 C73 115.64(19) . . ?
 C76 C77 H77A 109.5 . . ?
 C76 C77 H77B 109.5 . . ?
 C76 C77 H77C 109.5 . . ?
 H77A C77 H77B 109.5 . . ?
 H77A C77 H77C 109.5 . . ?
 H77B C77 H77C 109.5 . . ?
 C75 C78 H78A 109.5 . . ?
 C75 C78 H78B 109.5 . . ?
 C75 C78 H78C 109.5 . . ?
 H78A C78 H78B 109.5 . . ?
 H78A C78 H78C 109.5 . . ?
 H78B C78 H78C 109.5 . . ?
 C58 C57 C48 107.5(8) . . ?
 C59 C57 C48 112.6(5) . . ?
 C59 C57 C58 110.0(6) . . ?
 C60 C57 C48 108.2(5) . . ?
 C60 C57 C58 109.6(6) . . ?
 C60 C57 C59 108.9(6) . . ?
 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 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 . . ?
 C57 C60 H60A 108.9 . . ?
 C57 C60 H60B 108.9 . . ?
 H60A C60 H60B 107.7 . . ?
 C64 C60 C57 113.6(5) . . ?
 C64 C60 H60A 108.9 . . ?
 C64 C60 H60B 108.9 . . ?
 C47 C61 C62 106.4(7) . . ?
 C47 C61 C63 109.7(8) . . ?
 C47 C61 C64 115.7(6) . . ?
 C63 C61 C62 107.9(7) . . ?
 C64 C61 C62 109.1(6) . . ?
 C64 C61 C63 107.9(7) . . ?
 C61 C62 H62A 109.5 . . ?
 C61 C62 H62B 109.5 . . ?
 C61 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C61 C63 H63A 109.5 . . ?
 C61 C63 H63B 109.5 . . ?
 C61 C63 H63C 109.5 . . ?
 H63A C63 H63B 109.5 . . ?
 H63A C63 H63C 109.5 . . ?
 H63B C63 H63C 109.5 . . ?
 C60 C64 C61 112.1(6) . . ?
 C60 C64 H64A 109.2 . . ?
 C60 C64 H64B 109.2 . . ?
 C61 C64 H64A 109.2 . . ?
 C61 C64 H64B 109.2 . . ?
 H64A C64 H64B 107.9 . . ?
 C53 C65 C66 109.0(6) . . ?
 C53 C65 C67 113.0(6) . . ?
 C53 C65 C68 110.3(5) . . ?
 C66 C65 C67 106.9(6) . . ?
 C68 C65 C66 110.5(6) . . ?
 C68 C65 C67 107.0(5) . . ?
 C65 C66 H66A 109.5 . . ?
 C65 C66 H66B 109.5 . . ?
 C65 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C65 C67 H67A 109.5 . . ?
 C65 C67 H67B 109.5 . . ?
 C65 C67 H67C 109.5 . . ?
 H67A C67 H67B 109.5 . . ?
 H67A C67 H67C 109.5 . . ?
 H67B C67 H67C 109.5 . . ?
 C65 C68 H68A 109.2 . . ?
 C65 C68 H68B 109.2 . . ?
 H68A C68 H68B 107.9 . . ?
 C72 C68 C65 111.9(5) . . ?
 C72 C68 H68A 109.2 . . ?
 C72 C68 H68B 109.2 . . ?
 C70 C69 C54 109.9(6) . . ?
 C71 C69 C54 108.7(6) . . ?
 C71 C69 C70 109.1(6) . . ?
 C71 C69 C72 111.1(5) . . ?
 C72 C69 C54 110.0(5) . . ?
 C72 C69 C70 107.9(5) . . ?
 C69 C70 H70A 109.5 . . ?
 C69 C70 H70B 109.5 . . ?
 C69 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 C69 C71 H71A 109.5 . . ?
 C69 C71 H71B 109.5 . . ?
 C69 C71 H71C 109.5 . . ?
 H71A C71 H71B 109.5 . . ?
 H71A C71 H71C 109.5 . . ?
 H71B C71 H71C 109.5 . . ?
 C68 C72 C69 112.6(4) . . ?
 C68 C72 H72A 109.1 . . ?
 C68 C72 H72B 109.1 . . ?
 C69 C72 H72A 109.1 . . ?
 C69 C72 H72B 109.1 . . ?
 H72A C72 H72B 107.8 . . ?
 Ge1 C79 H79A 109.4 . . ?
 Ge1 C79 H79B 109.2 . . ?
 H79A C79 H79B 107.9 . . ?
 C80 C79 Ge1 111.61(19) . . ?
 C80 C79 H79A 109.4 . . ?
 C80 C79 H79B 109.2 . . ?
 C81 C80 C79 120.3(3) . . ?
 C81 C80 C82 120.5(2) . . ?
 C82 C80 C79 119.1(2) . . ?
 C80 C81 H81A 120.0 . . ?
 C80 C81 H81B 120.0 . . ?
 H81A C81 H81B 120.0 . . ?
 C80 C82 C84 117.6(2) . . ?
 C83 C82 C80 122.4(3) . . ?
 C83 C82 C84 120.0(3) . . ?
 C82 C83 H83A 120.0 . . ?
 C82 C83 H83B 120.0 . . ?
 H83A C83 H83B 120.0 . . ?
 C82 C84 H84A 109.5 . . ?
 C82 C84 H84B 109.5 . . ?
 C82 C84 H84C 109.5 . . ?
 H84A C84 H84B 109.5 . . ?
 H84A C84 H84C 109.5 . . ?
 H84B C84 H84C 109.5 . . ?
 C48 C57A C58A 109.8(6) . . ?
 C48 C57A C59A 108.5(5) . . ?
 C48 C57A C60A 112.5(5) . . ?
 C59A C57A C58A 107.7(5) . . ?
 C60A C57A C58A 107.5(6) . . ?
 C60A C57A C59A 110.7(5) . . ?
 C57A C58A H58D 109.5 . . ?
 C57A C58A H58E 109.5 . . ?
 C57A C58A H58F 109.5 . . ?
 H58D C58A H58E 109.5 . . ?
 H58D C58A H58F 109.5 . . ?
 H58E C58A H58F 109.5 . . ?
 C57A C59A H59D 109.5 . . ?
 C57A C59A H59E 109.5 . . ?
 C57A C59A H59F 109.5 . . ?
 H59D C59A H59E 109.5 . . ?
 H59D C59A H59F 109.5 . . ?
 H59E C59A H59F 109.5 . . ?
 C57A C60A H60C 109.0 . . ?
 C57A C60A H60D 109.0 . . ?
 H60C C60A H60D 107.8 . . ?
 C64A C60A C57A 113.1(5) . . ?
 C64A C60A H60C 109.0 . . ?
 C64A C60A H60D 109.0 . . ?
 C62A C61A C47 112.1(5) . . ?
 C63A C61A C47 109.1(6) . . ?
 C63A C61A C62A 108.1(6) . . ?
 C64A C61A C47 107.5(5) . . ?
 C64A C61A C62A 109.1(5) . . ?
 C64A C61A C63A 111.0(5) . . ?
 C61A C62A H62D 109.5 . . ?
 C61A C62A H62E 109.5 . . ?
 C61A C62A H62F 109.5 . . ?
 H62D C62A H62E 109.5 . . ?
 H62D C62A H62F 109.5 . . ?
 H62E C62A H62F 109.5 . . ?
 C61A C63A H63D 109.5 . . ?
 C61A C63A H63E 109.5 . . ?
 C61A C63A H63F 109.5 . . ?
 H63D C63A H63E 109.5 . . ?
 H63D C63A H63F 109.5 . . ?
 H63E C63A H63F 109.5 . . ?
 C60A C64A C61A 112.9(4) . . ?
 C60A C64A H64C 109.0 . . ?
 C60A C64A H64D 109.0 . . ?
 C61A C64A H64C 109.0 . . ?
 C61A C64A H64D 109.0 . . ?
 H64C C64A H64D 107.8 . . ?
 C66A C65A C53 107.6(12) . . ?
 C66A C65A C67A 110.8(13) . . ?
 C67A C65A C53 108.2(12) . . ?
 C68A C65A C53 109.3(11) . . ?
 C68A C65A C66A 109.6(12) . . ?
 C68A C65A C67A 111.3(12) . . ?
 C65A C66A H66D 109.5 . . ?
 C65A C66A H66E 109.5 . . ?
 C65A C66A H66F 109.5 . . ?
 H66D C66A H66E 109.5 . . ?
 H66D C66A H66F 109.5 . . ?
 H66E C66A H66F 109.5 . . ?
 C65A C67A H67D 109.5 . . ?
 C65A C67A H67E 109.5 . . ?
 C65A C67A H67F 109.5 . . ?
 H67D C67A H67E 109.5 . . ?
 H67D C67A H67F 109.5 . . ?
 H67E C67A H67F 109.5 . . ?
 C65A C68A H68C 108.6 . . ?
 C65A C68A H68D 108.6 . . ?
 H68C C68A H68D 107.6 . . ?
 C72A C68A C65A 114.7(10) . . ?
 C72A C68A H68C 108.6 . . ?
 C72A C68A H68D 108.6 . . ?
 C54 C69A C70A 111.1(13) . . ?
 C54 C69A C71A 113.5(13) . . ?
 C54 C69A C72A 113.1(11) . . ?
 C70A C69A C72A 107.5(11) . . ?
 C71A C69A C70A 106.0(13) . . ?
 C71A C69A C72A 105.2(11) . . ?
 C69A C70A H70D 109.5 . . ?
 C69A C70A H70E 109.5 . . ?
 C69A C70A H70F 109.5 . . ?
 H70D C70A H70E 109.5 . . ?
 H70D C70A H70F 109.5 . . ?
 H70E C70A H70F 109.5 . . ?
 C69A C71A H71D 109.5 . . ?
 C69A C71A H71E 109.5 . . ?
 C69A C71A H71F 109.5 . . ?
 H71D C71A H71E 109.5 . . ?
 H71D C71A H71F 109.5 . . ?
 H71E C71A H71F 109.5 . . ?
 C68A C72A C69A 109.8(9) . . ?
 C68A C72A H72C 109.7 . . ?
 C68A C72A H72D 109.7 . . ?
 C69A C72A H72C 109.7 . . ?
 C69A C72A H72D 109.7 . . ?
 H72C C72A H72D 108.2 . . ?
 H79C C79A H79D 109.5 . . ?
 H79C C79A H79E 109.5 . . ?
 H79D C79A H79E 109.5 . . ?
 C80A C79A H79C 109.5 . . ?
 C80A C79A H79D 109.5 . . ?
 C80A C79A H79E 109.5 . . ?
 C81A C80A C79A 119.8(13) . . ?
 C81A C80A C82A 120.4(12) . . ?
 C82A C80A C79A 119.8(12) . . ?
 Ge1 C81A H81C 115.0 . . ?
 Ge1 C81A H81D 112.5 . . ?
 C80A C81A Ge1 121.6(11) . . ?
 C80A C81A H81C 99.3 . . ?
 C80A C81A H81D 101.7 . . ?
 H81C C81A H81D 104.4 . . ?
 C80A C82A C84A 117.9(11) . . ?
 C83A C82A C80A 123.8(12) . . ?
 C83A C82A C84A 117.8(12) . . ?
 C82A C83A H83C 120.0 . . ?
 C82A C83A H83D 120.0 . . ?
 H83C C83A H83D 120.0 . . ?
 C82A C84A H84D 120.0 . . ?
 C82A C84A H84E 120.0 . . ?
 H84D C84A H84E 120.0 . . ?
 H1A_1 C1_1 H1B_1 109.5 . . ?
 H1A_1 C1_1 H1C_1 109.5 . . ?
 H1B_1 C1_1 H1C_1 109.5 . . ?
 C2_1 C1_1 H1A_1 109.5 . . ?
 C2_1 C1_1 H1B_1 109.5 . . ?
 C2_1 C1_1 H1C_1 109.5 . . ?
 C1_1 C2_1 H2A_1 108.9 . . ?
 C1_1 C2_1 H2B_1 108.9 . . ?
 H2A_1 C2_1 H2B_1 107.8 . . ?
 C3_1 C2_1 C1_1 113.2(9) . . ?
 C3_1 C2_1 H2A_1 108.9 . . ?
 C3_1 C2_1 H2B_1 108.9 . . ?
 C2_1 C3_1 H3A_1 106.9 . . ?
 C2_1 C3_1 H3B_1 106.9 . . ?
 H3A_1 C3_1 H3B_1 106.7 . . ?
 C4_1 C3_1 C2_1 121.6(8) . . ?
 C4_1 C3_1 H3A_1 106.9 . . ?
 C4_1 C3_1 H3B_1 106.9 . . ?
 C3_1 C4_1 H4A_1 107.3 . . ?
 C3_1 C4_1 H4B_1 107.3 . . ?
 C3_1 C4_1 C5_1 120.2(6) . . ?
 H4A_1 C4_1 H4B_1 106.9 . . ?
 C5_1 C4_1 H4A_1 107.3 . . ?
 C5_1 C4_1 H4B_1 107.3 . . ?
 C4_1 C5_1 H5A_1 108.5 . . ?
 C4_1 C5_1 H5B_1 108.5 . . ?
 C4_1 C5_1 C6_1 115.1(7) . . ?
 H5A_1 C5_1 H5B_1 107.5 . . ?
 C6_1 C5_1 H5A_1 108.5 . . ?
 C6_1 C5_1 H5B_1 108.5 . . ?
 C5_1 C6_1 H6A_1 109.5 . . ?
 C5_1 C6_1 H6B_1 109.5 . . ?
 C5_1 C6_1 H6C_1 109.5 . . ?
 H6A_1 C6_1 H6B_1 109.5 . . ?
 H6A_1 C6_1 H6C_1 109.5 . . ?
 H6B_1 C6_1 H6C_1 109.5 . . ?
 H1A_2 C1_2 H1B_2 109.5 . . ?
 H1A_2 C1_2 H1C_2 109.5 . . ?
 H1B_2 C1_2 H1C_2 109.5 . . ?
 C2_2 C1_2 H1A_2 109.5 . . ?
 C2_2 C1_2 H1B_2 109.5 . . ?
 C2_2 C1_2 H1C_2 109.5 . . ?
 C1_2 C2_2 H2A_2 108.2 . . ?
 C1_2 C2_2 H2B_2 108.2 . . ?
 H2A_2 C2_2 H2B_2 107.4 . . ?
 C3_2 C2_2 C1_2 116.2(7) . . ?
 C3_2 C2_2 H2A_2 108.2 . . ?
 C3_2 C2_2 H2B_2 108.2 . . ?
 C2_2 C3_2 H3A_2 103.8 . . ?
 C2_2 C3_2 H3B_2 103.8 . . ?
 H3A_2 C3_2 H3B_2 105.4 . . ?
 C4_2 C3_2 C2_2 133.6(7) . . ?
 C4_2 C3_2 H3A_2 103.8 . . ?
 C4_2 C3_2 H3B_2 103.8 . . ?
 C3_2 C4_2 H4A_2 106.2 . . ?
 C3_2 C4_2 H4B_2 106.2 . . ?
 C3_2 C4_2 C5_2 124.5(8) . . ?
 H4A_2 C4_2 H4B_2 106.4 . . ?
 C5_2 C4_2 H4A_2 106.2 . . ?
 C5_2 C4_2 H4B_2 106.2 . . ?
 C4_2 C5_2 H5A_2 108.3 . . ?
 C4_2 C5_2 H5B_2 108.3 . . ?
 H5A_2 C5_2 H5B_2 107.4 . . ?
 C6_2 C5_2 C4_2 116.0(9) . . ?
 C6_2 C5_2 H5A_2 108.3 . . ?
 C6_2 C5_2 H5B_2 108.3 . . ?
 C5_2 C6_2 H6A_2 109.5 . . ?
 C5_2 C6_2 H6B_2 109.5 . . ?
 C5_2 C6_2 H6C_2 109.5 . . ?
 H6A_2 C6_2 H6B_2 109.5 . . ?
 H6A_2 C6_2 H6C_2 109.5 . . ?
 H6B_2 C6_2 H6C_2 109.5 . . ?

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 N1 C1 C2 -114.85(16) . . . . ?
 Ge1 N1 C1 C6 71.3(2) . . . . ?
 Ge1 C73 C76 C75 -4.3(2) . . . . ?
 Ge1 C73 C76 C77 176.22(17) . . . . ?
 Ge1 C74 C75 C76 -0.4(2) . . . . ?
 Ge1 C74 C75 C78 177.72(15) . . . . ?
 Ge1 C79 C80 C81 -88.4(3) . . . . ?
 Ge1 C79 C80 C82 89.6(2) . . . . ?
 N1 C1 C2 C3 -173.29(15) . . . . ?
 N1 C1 C2 C44 11.6(2) . . . . ?
 N1 C1 C6 C5 172.08(15) . . . . ?
 N1 C1 C6 C15 -6.0(3) . . . . ?
 C1 C2 C3 C4 0.0(3) . . . . ?
 C1 C2 C3 C8 179.92(15) . . . . ?
 C1 C2 C44 C7 -170.63(16) . . . . ?
 C1 C2 C44 C45 -49.9(2) . . . . ?
 C1 C2 C44 C56 69.4(2) . . . . ?
 C1 C6 C15 C11 158.53(16) . . . . ?
 C1 C6 C15 C16 41.9(2) . . . . ?
 C1 C6 C15 C27 -84.3(2) . . . . ?
 C2 C1 C6 C5 -1.9(2) . . . . ?
 C2 C1 C6 C15 -179.96(15) . . . . ?
 C2 C3 C4 C5 0.0(3) . . . . ?
 C2 C3 C8 C7 -7.49(19) . . . . ?
 C2 C3 C8 C9 112.85(17) . . . . ?
 C2 C3 C8 C10 -125.34(16) . . . . ?
 C2 C44 C45 C46 -50.2(2) . . . . ?
 C2 C44 C45 C50 134.51(15) . . . . ?
 C2 C44 C56 C51 -139.61(15) . . . . ?
 C2 C44 C56 C55 44.4(2) . . . . ?
 C3 C2 C44 C7 13.81(18) . . . . ?
 C3 C2 C44 C45 134.55(15) . . . . ?
 C3 C2 C44 C56 -106.15(16) . . . . ?
 C3 C4 C5 C6 -1.0(2) . . . . ?
 C3 C4 C5 C12 173.81(15) . . . . ?
 C4 C3 C8 C7 172.46(17) . . . . ?
 C4 C3 C8 C9 -67.2(2) . . . . ?
 C4 C3 C8 C10 54.6(2) . . . . ?
 C4 C5 C6 C1 2.0(2) . . . . ?
 C4 C5 C6 C15 -179.59(15) . . . . ?
 C4 C5 C12 C11 -162.83(16) . . . . ?
 C4 C5 C12 C13 75.8(2) . . . . ?
 C4 C5 C12 C14 -45.9(2) . . . . ?
 C5 C6 C15 C11 -19.72(16) . . . . ?
 C5 C6 C15 C16 -136.32(15) . . . . ?
 C5 C6 C15 C27 97.50(15) . . . . ?
 C6 C1 C2 C3 1.0(2) . . . . ?
 C6 C1 C2 C44 -174.15(15) . . . . ?
 C6 C5 C12 C11 12.38(17) . . . . ?
 C6 C5 C12 C13 -108.96(16) . . . . ?
 C6 C5 C12 C14 129.30(15) . . . . ?
 C6 C15 C16 C17 36.4(2) . . . . ?
 C6 C15 C16 C21 -149.82(14) . . . . ?
 C6 C15 C27 C22 152.90(13) . . . . ?
 C6 C15 C27 C26 -31.6(2) . . . . ?
 C7 C44 C45 C46 67.0(2) . . . . ?
 C7 C44 C45 C50 -108.25(16) . . . . ?
 C7 C44 C56 C51 105.50(16) . . . . ?
 C7 C44 C56 C55 -70.4(2) . . . . ?
 C8 C3 C4 C5 -179.92(16) . . . . ?
 C8 C7 C44 C2 -18.35(17) . . . . ?
 C8 C7 C44 C45 -146.27(14) . . . . ?
 C8 C7 C44 C56 103.80(16) . . . . ?
 C11 C15 C16 C17 -77.8(2) . . . . ?
 C11 C15 C16 C21 95.91(14) . . . . ?
 C11 C15 C27 C22 -94.15(15) . . . . ?
 C11 C15 C27 C26 81.4(2) . . . . ?
 C12 C5 C6 C1 -173.38(14) . . . . ?
 C12 C5 C6 C15 5.07(18) . . . . ?
 C12 C11 C15 C6 27.66(15) . . . . ?
 C12 C11 C15 C16 156.84(12) . . . . ?
 C12 C11 C15 C27 -95.91(14) . . . . ?
 C15 C11 C12 C5 -24.71(16) . . . . ?
 C15 C11 C12 C13 96.03(15) . . . . ?
 C15 C11 C12 C14 -143.07(13) . . . . ?
 C15 C16 C17 C18 172.96(15) . . . . ?
 C15 C16 C21 C20 -169.86(14) . . . . ?
 C15 C16 C21 C22 11.73(17) . . . . ?
 C16 C15 C27 C22 16.26(16) . . . . ?
 C16 C15 C27 C26 -168.23(16) . . . . ?
 C16 C17 C18 C19 -5.3(3) . . . . ?
 C16 C17 C18 C36 173.07(16) . . . . ?
 C16 C21 C22 C23 177.74(16) . . . . ?
 C16 C21 C22 C27 -0.81(18) . . . . ?
 C17 C16 C21 C20 4.7(2) . . . . ?
 C17 C16 C21 C22 -173.71(14) . . . . ?
 C17 C18 C19 C20 6.4(3) . . . . ?
 C17 C18 C19 C40 -173.99(17) . . . . ?
 C17 C18 C36 C37 -48.4(2) . . . . ?
 C17 C18 C36 C38 72.5(2) . . . . ?
 C17 C18 C36 C39 -165.74(17) . . . . ?
 C18 C19 C20 C21 -2.0(3) . . . . ?
 C18 C19 C40 C41 -115.88(19) . . . . ?
 C18 C19 C40 C42 124.11(19) . . . . ?
 C18 C19 C40 C43 5.8(3) . . . . ?
 C18 C36 C39 C43 -47.2(2) . . . . ?
 C19 C18 C36 C37 129.9(2) . . . . ?
 C19 C18 C36 C38 -109.2(2) . . . . ?
 C19 C18 C36 C39 12.6(3) . . . . ?
 C19 C20 C21 C16 -3.5(2) . . . . ?
 C19 C20 C21 C22 174.48(16) . . . . ?
 C19 C40 C43 C39 -40.1(3) . . . . ?
 C20 C19 C40 C41 63.8(2) . . . . ?
 C20 C19 C40 C42 -56.3(2) . . . . ?
 C20 C19 C40 C43 -174.59(18) . . . . ?
 C20 C21 C22 C23 -0.4(3) . . . . ?
 C20 C21 C22 C27 -178.99(17) . . . . ?
 C21 C16 C17 C18 -0.3(2) . . . . ?
 C21 C22 C23 C24 -176.57(16) . . . . ?
 C21 C22 C27 C15 -10.32(17) . . . . ?
 C21 C22 C27 C26 173.57(14) . . . . ?
 C22 C23 C24 C25 2.1(2) . . . . ?
 C22 C23 C24 C32 -176.53(14) . . . . ?
 C23 C22 C27 C15 170.93(14) . . . . ?
 C23 C22 C27 C26 -5.2(2) . . . . ?
 C23 C24 C25 C26 -2.7(2) . . . . ?
 C23 C24 C25 C28 175.32(15) . . . . ?
 C23 C24 C32 C33 79.4(2) . . . . ?
 C23 C24 C32 C34 -39.8(2) . . . . ?
 C23 C24 C32 C35 -159.55(15) . . . . ?
 C24 C25 C26 C27 -0.6(2) . . . . ?
 C24 C25 C28 C29 -105.07(19) . . . . ?
 C24 C25 C28 C30 134.82(18) . . . . ?
 C24 C25 C28 C31 16.3(2) . . . . ?
 C24 C32 C35 C31 -49.7(2) . . . . ?
 C25 C24 C32 C33 -99.2(2) . . . . ?
 C25 C24 C32 C34 141.66(17) . . . . ?
 C25 C24 C32 C35 21.9(2) . . . . ?
 C25 C26 C27 C15 -170.57(15) . . . . ?
 C25 C26 C27 C22 4.6(2) . . . . ?
 C25 C28 C31 C35 -44.0(2) . . . . ?
 C26 C25 C28 C29 73.0(2) . . . . ?
 C26 C25 C28 C30 -47.1(2) . . . . ?
 C26 C25 C28 C31 -165.66(15) . . . . ?
 C27 C15 C16 C17 169.49(17) . . . . ?
 C27 C15 C16 C21 -16.76(16) . . . . ?
 C27 C22 C23 C24 1.9(2) . . . . ?
 C28 C25 C26 C27 -178.76(15) . . . . ?
 C28 C31 C35 C32 64.0(2) . . . . ?
 C29 C28 C31 C35 76.3(2) . . . . ?
 C30 C28 C31 C35 -164.95(17) . . . . ?
 C32 C24 C25 C26 175.87(14) . . . . ?
 C32 C24 C25 C28 -6.1(2) . . . . ?
 C33 C32 C35 C31 69.8(2) . . . . ?
 C34 C32 C35 C31 -172.52(17) . . . . ?
 C36 C18 C19 C20 -171.91(17) . . . . ?
 C36 C18 C19 C40 7.7(3) . . . . ?
 C36 C39 C43 C40 63.7(3) . . . . ?
 C37 C36 C39 C43 -166.1(2) . . . . ?
 C38 C36 C39 C43 74.7(2) . . . . ?
 C40 C19 C20 C21 178.30(16) . . . . ?
 C41 C40 C43 C39 81.2(2) . . . . ?
 C42 C40 C43 C39 -159.88(19) . . . . ?
 C44 C2 C3 C4 175.80(15) . . . . ?
 C44 C2 C3 C8 -4.2(2) . . . . ?
 C44 C7 C8 C3 16.01(18) . . . . ?
 C44 C7 C8 C9 -103.70(16) . . . . ?
 C44 C7 C8 C10 135.05(15) . . . . ?
 C44 C45 C46 C47 -176.21(16) . . . . ?
 C44 C45 C50 C49 177.33(15) . . . . ?
 C44 C45 C50 C51 -4.46(18) . . . . ?
 C45 C44 C56 C51 -9.88(17) . . . . ?
 C45 C44 C56 C55 174.18(17) . . . . ?
 C45 C46 C47 C48 -0.1(3) . . . . ?
 C45 C46 C47 C61 -176.1(4) . . . . ?
 C45 C46 C47 C61A 177.3(3) . . . . ?
 C45 C50 C51 C52 176.93(18) . . . . ?
 C45 C50 C51 C56 -2.15(19) . . . . ?
 C46 C45 C50 C49 1.6(2) . . . . ?
 C46 C45 C50 C51 179.78(15) . . . . ?
 C46 C47 C48 C49 1.2(3) . . . . ?
 C46 C47 C48 C57 -179.3(4) . . . . ?
 C46 C47 C48 C57A -177.4(3) . . . . ?
 C46 C47 C61 C62 -72.1(6) . . . . ?
 C46 C47 C61 C63 44.3(8) . . . . ?
 C46 C47 C61 C64 166.6(4) . . . . ?
 C46 C47 C61A C62A -45.4(5) . . . . ?
 C46 C47 C61A C63A 74.2(5) . . . . ?
 C46 C47 C61A C64A -165.2(3) . . . . ?
 C47 C48 C49 C50 -0.9(3) . . . . ?
 C47 C48 C57 C58 103.7(5) . . . . ?
 C47 C48 C57 C59 -135.0(5) . . . . ?
 C47 C48 C57 C60 -14.6(7) . . . . ?
 C47 C48 C57A C58A 129.3(4) . . . . ?
 C47 C48 C57A C59A -113.2(4) . . . . ?
 C47 C48 C57A C60A 9.7(6) . . . . ?
 C47 C61 C64 C60 40.5(9) . . . . ?
 C47 C61A C64A C60A -45.1(6) . . . . ?
 C48 C47 C61 C62 111.9(5) . . . . ?
 C48 C47 C61 C63 -131.7(6) . . . . ?
 C48 C47 C61 C64 -9.4(8) . . . . ?
 C48 C47 C61A C62A 131.8(4) . . . . ?
 C48 C47 C61A C63A -108.5(5) . . . . ?
 C48 C47 C61A C64A 12.0(6) . . . . ?
 C48 C49 C50 C45 -0.4(3) . . . . ?
 C48 C49 C50 C51 -178.17(17) . . . . ?
 C48 C57 C60 C64 45.7(8) . . . . ?
 C48 C57A C60A C64A -43.4(7) . . . . ?
 C49 C48 C57 C58 -76.8(6) . . . . ?
 C49 C48 C57 C59 44.5(6) . . . . ?
 C49 C48 C57 C60 164.9(4) . . . . ?
 C49 C48 C57A C58A -49.2(6) . . . . ?
 C49 C48 C57A C59A 68.3(5) . . . . ?
 C49 C48 C57A C60A -168.9(3) . . . . ?
 C49 C50 C51 C52 -5.2(3) . . . . ?
 C49 C50 C51 C56 175.76(18) . . . . ?
 C50 C45 C46 C47 -1.3(3) . . . . ?
 C50 C51 C52 C53 -179.57(17) . . . . ?
 C50 C51 C56 C44 7.91(18) . . . . ?
 C50 C51 C56 C55 -175.69(15) . . . . ?
 C51 C52 C53 C54 -3.7(3) . . . . ?
 C51 C52 C53 C65 175.8(3) . . . . ?
 C51 C52 C53 C65A 170.3(7) . . . . ?
 C52 C51 C56 C44 -171.31(15) . . . . ?
 C52 C51 C56 C55 5.1(2) . . . . ?
 C52 C53 C54 C55 3.4(2) . . . . ?
 C52 C53 C54 C69 -177.9(4) . . . . ?
 C52 C53 C54 C69A -171.4(8) . . . . ?
 C52 C53 C65 C66 -78.2(5) . . . . ?
 C52 C53 C65 C67 40.5(6) . . . . ?
 C52 C53 C65 C68 160.3(3) . . . . ?
 C52 C53 C65A C66A -52.0(11) . . . . ?
 C52 C53 C65A C67A 67.7(10) . . . . ?
 C52 C53 C65A C68A -170.9(7) . . . . ?
 C53 C54 C55 C56 1.1(3) . . . . ?
 C53 C54 C69 C70 -132.1(4) . . . . ?
 C53 C54 C69 C71 108.5(4) . . . . ?
 C53 C54 C69 C72 -13.4(6) . . . . ?
 C53 C54 C69A C70A -114.9(9) . . . . ?
 C53 C54 C69A C71A 125.9(8) . . . . ?
 C53 C54 C69A C72A 6.1(14) . . . . ?
 C53 C65 C68 C72 50.0(6) . . . . ?
 C53 C65A C68A C72A -42.0(13) . . . . ?
 C54 C53 C65 C66 101.3(4) . . . . ?
 C54 C53 C65 C67 -140.0(4) . . . . ?
 C54 C53 C65 C68 -20.2(6) . . . . ?
 C54 C53 C65A C66A 121.8(9) . . . . ?
 C54 C53 C65A C67A -118.5(8) . . . . ?
 C54 C53 C65A C68A 2.9(12) . . . . ?
 C54 C55 C56 C44 170.29(16) . . . . ?
 C54 C55 C56 C51 -5.3(3) . . . . ?
 C54 C69 C72 C68 43.0(7) . . . . ?
 C54 C69A C72A C68A -43.3(14) . . . . ?
 C55 C54 C69 C70 46.5(6) . . . . ?
 C55 C54 C69 C71 -72.9(5) . . . . ?
 C55 C54 C69 C72 165.2(4) . . . . ?
 C55 C54 C69A C70A 70.2(11) . . . . ?
 C55 C54 C69A C71A -49.0(12) . . . . ?
 C55 C54 C69A C72A -168.8(7) . . . . ?
 C56 C44 C45 C46 -176.21(17) . . . . ?
 C56 C44 C45 C50 8.53(17) . . . . ?
 C56 C51 C52 C53 -0.6(3) . . . . ?
 C73 Ge1 N1 C1 142.16(16) . . . . ?
 C74 Ge1 N1 C1 -117.24(16) . . . . ?
 C74 C75 C76 C73 3.3(3) . . . . ?
 C74 C75 C76 C77 -177.3(2) . . . . ?
 C78 C75 C76 C73 -174.6(2) . . . . ?
 C78 C75 C76 C77 4.8(3) . . . . ?
 C57 C48 C49 C50 179.5(3) . . . . ?
 C57 C60 C64 C61 -60.9(9) . . . . ?
 C58 C57 C60 C64 -71.2(9) . . . . ?
 C59 C57 C60 C64 168.4(7) . . . . ?
 C61 C47 C48 C49 177.3(4) . . . . ?
 C61 C47 C48 C57 -3.2(6) . . . . ?
 C62 C61 C64 C60 -79.4(10) . . . . ?
 C63 C61 C64 C60 163.6(9) . . . . ?
 C65 C53 C54 C55 -176.0(3) . . . . ?
 C65 C53 C54 C69 2.6(5) . . . . ?
 C65 C68 C72 C69 -64.4(8) . . . . ?
 C66 C65 C68 C72 -70.6(8) . . . . ?
 C67 C65 C68 C72 173.3(6) . . . . ?
 C69 C54 C55 C56 -177.6(3) . . . . ?
 C70 C69 C72 C68 162.9(6) . . . . ?
 C71 C69 C72 C68 -77.4(8) . . . . ?
 C79 Ge1 N1 C1 20.1(2) . . . . ?
 C79 C80 C82 C83 3.2(5) . . . . ?
 C79 C80 C82 C84 -176.6(2) . . . . ?
 C81 C80 C82 C83 -178.9(5) . . . . ?
 C81 C80 C82 C84 1.3(4) . . . . ?
 C57A C48 C49 C50 177.6(3) . . . . ?
 C57A C60A C64A C61A 64.2(8) . . . . ?
 C58A C57A C60A C64A -164.4(7) . . . . ?
 C59A C57A C60A C64A 78.2(8) . . . . ?
 C61A C47 C48 C49 -175.9(3) . . . . ?
 C61A C47 C48 C57A 5.5(5) . . . . ?
 C62A C61A C64A C60A -166.8(6) . . . . ?
 C63A C61A C64A C60A 74.2(8) . . . . ?
 C65A C53 C54 C55 -170.3(7) . . . . ?
 C65A C53 C54 C69A 14.8(10) . . . . ?
 C65A C68A C72A C69A 63.6(15) . . . . ?
 C66A C65A C68A C72A -159.7(13) . . . . ?
 C67A C65A C68A C72A 77.4(17) . . . . ?
 C69A C54 C55 C56 176.2(7) . . . . ?
 C70A C69A C72A C68A 79.7(15) . . . . ?
 C71A C69A C72A C68A -167.7(13) . . . . ?
 C79A C80A C81A Ge1 86(3) . . . . ?
 C79A C80A C82A C83A 3(4) . . . . ?
 C79A C80A C82A C84A 175(3) . . . . ?
 C81A Ge1 N1 C1 13.5(9) . . . . ?
 C81A C80A C82A C83A -178(2) . . . . ?
 C81A C80A C82A C84A -7(3) . . . . ?
 C82A C80A C81A Ge1 -93(2) . . . . ?
 C1_1 C2_1 C3_1 C4_1 165.8(11) . . . . ?
 C2_1 C3_1 C4_1 C5_1 132.9(14) . . . . ?
 C3_1 C4_1 C5_1 C6_1 166.8(9) . . . . ?
 C1_2 C2_2 C3_2 C4_2 91.3(15) . . . . ?
 C2_2 C3_2 C4_2 C5_2 -169.3(9) . . . . ?
 C3_2 C4_2 C5_2 C6_2 -137.1(15) . . . . ?

_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
;
_vrf_PLAT094_8
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.49 Report
RESPONSE: The alert was mainly due to there is Q peak (2.28e) that not assigned 
to any element. Such Q peak is likely an artefact of twinning.
;
