data_mt29_0m_a
# start Validation Reply Form
_vrf_PLAT230_mt29_0m_a
;
PROBLEM: Hirshfeld Test Diff for I1 --Ge1 . 10.0 s.u.
RESPONSE: This is due to the presence of additional electron
density on the heavy I atoms.
;
# end Validation Reply Form
_audit_creation_date               2020-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety           'C47 H51 Ge I N4'
_chemical_formula_sum              'C47 H51 Ge I N4'
_chemical_formula_weight           871.41
_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'
 'N' 'N' 0.0061 0.0033 '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'
 'I' 'I' -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-x, -y, -z'

_cell_length_a                     11.1696(6)
_cell_length_b                     18.5499(10)
_cell_length_c                     22.1637(11)
_cell_angle_alpha                  75.451(2)
_cell_angle_beta                   77.193(2)
_cell_angle_gamma                  74.606(3)
_cell_volume                       4226.0(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9802
_cell_measurement_temperature      150(2)
_cell_measurement_theta_max        28.45
_cell_measurement_theta_min        2.28
_exptl_absorpt_coefficient_mu      1.492
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.6594
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     'Bruker SADABS'
_exptl_crystal_colour              'clear orange'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     ?
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.370
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      'not measured'
_exptl_crystal_description         block
_exptl_crystal_F_000               1784
_exptl_crystal_preparation        
 'heating germylone with PhI in benzene at 40oC for 1 day'
_exptl_crystal_recrystallization_method 
 'from a mixture of benzene/hexane at room temperature'
_exptl_crystal_size_max            0.17
_exptl_crystal_size_mid            0.14
_exptl_crystal_size_min            0.13
_exptl_special_details
;
 ? 
;
_diffrn_reflns_av_R_equivalents    0.0459
_diffrn_reflns_av_unetI/netI       0.0371
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -29
_diffrn_reflns_number              147737
_diffrn_reflns_theta_full          28.49
_diffrn_reflns_theta_max           28.49
_diffrn_reflns_theta_min           0.96
_diffrn_ambient_temperature        150.02
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.990
_diffrn_measured_fraction_theta_max  0.990
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         ?
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed tube'
_diffrn_standards_decay_%          ?
_diffrn_standards_interval_count   ?
_diffrn_standards_interval_time    ?
_diffrn_standards_number           ?
_reflns_number_gt                  17030
_reflns_number_total               21189
_reflns_threshold_expression       >2sigma(I)
_computing_cell_refinement         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'XL (Sheldrick, 2008)'
_computing_structure_solution      'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max           1.817
_refine_diff_density_min           -1.328
_refine_diff_density_rms           0.111
_refine_ls_extinction_coef         ?
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.152
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       971
_refine_ls_number_reflns           21189
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0744
_refine_ls_R_factor_gt             0.0532
_refine_ls_restrained_S_all        1.152
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'calc w=1/[σ²(Fo²)+(0.0124P)²+16.4554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1000
_refine_ls_wR_factor_ref           0.1082
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 I1, Ge1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C39(H39), C36(H36), C67(H67), C64(H64), C86(H86), C84(H84)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C2(H2), C1(H1), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C34(H34),
 C33(H33), C32(H32), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C62(H62),
  C61(H61), C60(H60), C57(H57), C56(H56), C55(H55), C54(H54), C53(H53),
 C49(H49), C48(H48), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94), C72(H72),
  C73(H73), C74(H74), C75(H75), C76(H76), C81(H81), C80(H80), C79(H79)
3.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C21(H21A,H21B,
 H21C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C37(H37A,
 H37B,H37C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C88(H88A,H88B,H88C), C87(H87A,H87B,H87C), C83(H83A,H83B,
 H83C), C85(H85A,H85B,H85C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_atom_sites_solution_secondary     difmap
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_calc_flag
  _atom_site_disorder_assembly
  _atom_site_disorder_group
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
 Ge1 Ge 0.67321(4) 0.38029(2) 0.893862(18) 0.01886(8) Uani 1 d . . . U
 Ge2 Ge 0.98237(4) 0.11597(2) 0.601020(18) 0.01965(8) Uani 1 d . . . .
 I1 I 0.79099(3) 0.252210(14) 0.847616(13) 0.02894(7) Uani 1 d . . . U
 I2 I 0.95729(3) 0.246508(15) 0.641618(14) 0.03430(8) Uani 1 d . . . .
 N4 N 0.7169(3) 0.45275(16) 0.80579(14) 0.0178(6) Uani 1 d . . . .
 N1 N 0.5578(3) 0.41351(16) 0.78444(13) 0.0167(6) Uani 1 d . . . .
 N2 N 0.4670(3) 0.32521(16) 0.85892(13) 0.0165(6) Uani 1 d . . . .
 N3 N 0.4792(3) 0.28737(16) 0.96396(13) 0.0170(6) Uani 1 d . . . .
 N7 N 0.7629(3) 0.21187(17) 0.52984(13) 0.0183(6) Uani 1 d . . . .
 N6 N 0.6972(3) 0.17652(16) 0.63656(13) 0.0165(6) Uani 1 d . . . .
 N5 N 0.8005(3) 0.09141(16) 0.71231(13) 0.0162(6) Uani 1 d . . . .
 N8 N 1.0121(3) 0.04611(16) 0.69043(13) 0.0162(6) Uani 1 d . . . .
 C11 C 0.4490(4) 0.2414(2) 1.02474(17) 0.0199(7) Uani 1 d . . . .
 C12 C 0.5481(4) 0.1958(2) 1.05703(17) 0.0218(8) Uani 1 d . . . .
 C13 C 0.5188(4) 0.1529(2) 1.11740(18) 0.0289(9) Uani 1 d . . . .
 H13 H 0.5850 0.1211 1.1387 0.035 Uiso 1 calc . . R .
 C14 C 0.3954(4) 0.1557(3) 1.14696(19) 0.0354(10) Uani 1 d . . . .
 H14 H 0.3770 0.1256 1.1879 0.042 Uiso 1 calc . . R .
 C15 C 0.2991(4) 0.2028(3) 1.11605(19) 0.0341(10) Uani 1 d . . . .
 H15 H 0.2145 0.2057 1.1370 0.041 Uiso 1 calc . . R .
 C16 C 0.3224(4) 0.2464(2) 1.05495(18) 0.0257(8) Uani 1 d . . . .
 C17 C 0.2113(4) 0.3012(3) 1.02613(19) 0.0293(9) Uani 1 d . . . .
 H17 H 0.2423 0.3207 0.9805 0.035 Uiso 1 calc . . R .
 C18 C 0.1042(4) 0.2621(3) 1.0298(2) 0.0391(11) Uani 1 d . . . .
 H18A H 0.1375 0.2168 1.0109 0.059 Uiso 1 calc . . GR .
 H18B H 0.0396 0.2977 1.0067 0.059 Uiso 1 calc . . GR .
 H18C H 0.0669 0.2468 1.0741 0.059 Uiso 1 calc . . GR .
 C19 C 0.1617(5) 0.3698(3) 1.0587(2) 0.0442(12) Uani 1 d . . . .
 H19A H 0.1276 0.3523 1.1031 0.066 Uiso 1 calc . . GR .
 H19B H 0.0952 0.4065 1.0376 0.066 Uiso 1 calc . . GR .
 H19C H 0.2307 0.3944 1.0561 0.066 Uiso 1 calc . . GR .
 C20 C 0.6835(4) 0.1962(2) 1.02768(19) 0.0248(8) Uani 1 d . . . .
 H20 H 0.6849 0.2194 0.9817 0.030 Uiso 1 calc . . R .
 C22 C 0.7692(5) 0.1172(3) 1.0323(3) 0.0510(14) Uani 1 d . . . .
 H22A H 0.7765 0.0944 1.0766 0.077 Uiso 1 calc . . GR .
 H22B H 0.8528 0.1210 1.0079 0.077 Uiso 1 calc . . GR .
 H22C H 0.7338 0.0850 1.0152 0.077 Uiso 1 calc . . GR .
 C21 C 0.7360(5) 0.2460(3) 1.0553(3) 0.0506(14) Uani 1 d . . . .
 H21A H 0.6823 0.2977 1.0504 0.076 Uiso 1 calc . . GR .
 H21B H 0.8216 0.2483 1.0331 0.076 Uiso 1 calc . . GR .
 H21C H 0.7380 0.2243 1.1003 0.076 Uiso 1 calc . . GR .
 C4 C 0.4544(3) 0.27290(19) 0.91487(16) 0.0161(7) Uani 1 d . . . .
 C5 C 0.4138(4) 0.2030(2) 0.91184(16) 0.0192(7) Uani 1 d . . . .
 C6 C 0.2969(4) 0.2087(2) 0.89713(19) 0.0280(9) Uani 1 d . . . .
 H6 H 0.2410 0.2571 0.8887 0.034 Uiso 1 calc . . R .
 C7 C 0.2617(5) 0.1430(3) 0.8947(2) 0.0408(11) Uani 1 d . . . .
 H7 H 0.1814 0.1468 0.8849 0.049 Uiso 1 calc . . R .
 C8 C 0.3428(6) 0.0726(3) 0.9066(2) 0.0464(13) Uani 1 d . . . .
 H8 H 0.3183 0.0279 0.9050 0.056 Uiso 1 calc . . R .
 C9 C 0.4594(6) 0.0671(3) 0.9206(2) 0.0449(13) Uani 1 d . . . .
 H9 H 0.5155 0.0185 0.9281 0.054 Uiso 1 calc . . R .
 C10 C 0.4961(4) 0.1319(2) 0.9239(2) 0.0319(9) Uani 1 d . . . .
 H10 H 0.5761 0.1277 0.9342 0.038 Uiso 1 calc . . R .
 C3 C 0.5159(3) 0.39384(19) 0.85367(15) 0.0158(7) Uani 1 d . . . .
 C2 C 0.4607(4) 0.3186(2) 0.79806(16) 0.0201(7) Uani 1 d . . . .
 H2 H 0.4244 0.2821 0.7894 0.024 Uiso 1 calc . . R .
 C1 C 0.5126(4) 0.3702(2) 0.75397(17) 0.0207(7) Uani 1 d . . . .
 H1 H 0.5181 0.3768 0.7096 0.025 Uiso 1 calc . . R .
 C42 C 0.4098(3) 0.4588(2) 0.87501(17) 0.0197(7) Uani 1 d . . . .
 C43 C 0.3344(4) 0.5089(2) 0.8331(2) 0.0275(9) Uani 1 d . . . .
 H43 H 0.3488 0.5033 0.7905 0.033 Uiso 1 calc . . R .
 C44 C 0.2383(4) 0.5672(3) 0.8530(2) 0.0390(11) Uani 1 d . . . .
 H44 H 0.1870 0.6009 0.8241 0.047 Uiso 1 calc . . R .
 C45 C 0.2169(4) 0.5763(3) 0.9147(2) 0.0398(11) Uani 1 d . . . .
 H45 H 0.1512 0.6162 0.9283 0.048 Uiso 1 calc . . R .
 C46 C 0.2913(4) 0.5272(3) 0.9566(2) 0.0368(10) Uani 1 d . . . .
 H46 H 0.2771 0.5335 0.9991 0.044 Uiso 1 calc . . R .
 C47 C 0.3871(4) 0.4684(2) 0.93718(19) 0.0278(9) Uani 1 d . . . .
 H47 H 0.4376 0.4346 0.9665 0.033 Uiso 1 calc . . R .
 C23 C 0.6551(3) 0.44810(18) 0.76327(16) 0.0162(7) Uani 1 d . . . .
 C30 C 0.7965(3) 0.5073(2) 0.79055(16) 0.0187(7) Uani 1 d . . . .
 C35 C 0.7385(4) 0.5860(2) 0.78368(17) 0.0206(7) Uani 1 d . . . .
 C34 C 0.8157(4) 0.6375(2) 0.76877(19) 0.0287(9) Uani 1 d . . . .
 H34 H 0.7787 0.6906 0.7636 0.034 Uiso 1 calc . . R .
 C33 C 0.9451(4) 0.6136(3) 0.7612(2) 0.0336(10) Uani 1 d . . . .
 H33 H 0.9962 0.6500 0.7506 0.040 Uiso 1 calc . . R .
 C32 C 1.0000(4) 0.5369(3) 0.7691(2) 0.0337(10) Uani 1 d . . . .
 H32 H 1.0891 0.5210 0.7643 0.040 Uiso 1 calc . . R .
 C31 C 0.9279(4) 0.4819(2) 0.78418(18) 0.0246(8) Uani 1 d . . . .
 C39 C 0.9901(4) 0.3976(2) 0.7962(2) 0.0384(11) Uani 1 d . . . .
 H39 H 0.9286 0.3691 0.7923 0.046 Uiso 1 calc . . R .
 C41 C 1.0168(5) 0.3720(3) 0.8638(3) 0.0606(16) Uani 1 d . . . .
 H41A H 1.0825 0.3955 0.8681 0.091 Uiso 1 calc . . GR .
 H41B H 1.0453 0.3162 0.8737 0.091 Uiso 1 calc . . GR .
 H41C H 0.9398 0.3876 0.8931 0.091 Uiso 1 calc . . GR .
 C40 C 1.1099(5) 0.3769(3) 0.7489(3) 0.0596(17) Uani 1 d . . . .
 H40A H 1.0927 0.3987 0.7058 0.089 Uiso 1 calc . . GR .
 H40B H 1.1372 0.3213 0.7546 0.089 Uiso 1 calc . . GR .
 H40C H 1.1764 0.3977 0.7561 0.089 Uiso 1 calc . . GR .
 C36 C 0.5967(4) 0.6136(2) 0.7974(2) 0.0277(9) Uani 1 d . . . .
 H36 H 0.5580 0.5743 0.7903 0.033 Uiso 1 calc . . R .
 C38 C 0.5496(5) 0.6891(3) 0.7536(3) 0.0574(16) Uani 1 d . . . .
 H38A H 0.5783 0.7300 0.7631 0.086 Uiso 1 calc . . GR .
 H38B H 0.4574 0.7010 0.7601 0.086 Uiso 1 calc . . GR .
 H38C H 0.5829 0.6848 0.7096 0.086 Uiso 1 calc . . GR .
 C37 C 0.5552(4) 0.6198(3) 0.8664(2) 0.0453(13) Uani 1 d . . . .
 H37A H 0.5878 0.5710 0.8934 0.068 Uiso 1 calc . . GR .
 H37B H 0.4630 0.6323 0.8760 0.068 Uiso 1 calc . . GR .
 H37C H 0.5879 0.6601 0.8741 0.068 Uiso 1 calc . . GR .
 C24 C 0.6858(4) 0.4789(2) 0.69414(17) 0.0200(7) Uani 1 d . . . .
 C25 C 0.5967(4) 0.5328(2) 0.66198(18) 0.0278(9) Uani 1 d . . . .
 H25 H 0.5142 0.5496 0.6836 0.033 Uiso 1 calc . . R .
 C26 C 0.6289(5) 0.5621(3) 0.5979(2) 0.0365(10) Uani 1 d . . . .
 H26 H 0.5687 0.5998 0.5759 0.044 Uiso 1 calc . . R .
 C27 C 0.7473(5) 0.5368(3) 0.5663(2) 0.0402(11) Uani 1 d . . . .
 H27 H 0.7689 0.5570 0.5225 0.048 Uiso 1 calc . . R .
 C28 C 0.8355(5) 0.4818(3) 0.5982(2) 0.0390(11) Uani 1 d . . . .
 H28 H 0.9167 0.4635 0.5761 0.047 Uiso 1 calc . . R .
 C29 C 0.8049(4) 0.4535(2) 0.66223(19) 0.0294(9) Uani 1 d . . . .
 H29 H 0.8659 0.4167 0.6843 0.035 Uiso 1 calc . . R .
 C58 C 0.7412(3) 0.2549(2) 0.46845(16) 0.0197(7) Uani 1 d . . . .
 C63 C 0.8200(4) 0.3058(2) 0.43570(17) 0.0233(8) Uani 1 d . . . .
 C62 C 0.8039(4) 0.3438(2) 0.37424(18) 0.0289(9) Uani 1 d . . . .
 H62 H 0.8541 0.3793 0.3521 0.035 Uiso 1 calc . . R .
 C61 C 0.7174(4) 0.3311(3) 0.34478(19) 0.0336(10) Uani 1 d . . . .
 H61 H 0.7083 0.3577 0.3028 0.040 Uiso 1 calc . . R .
 C60 C 0.6440(4) 0.2798(3) 0.37642(18) 0.0302(9) Uani 1 d . . . .
 H60 H 0.5856 0.2705 0.3556 0.036 Uiso 1 calc . . R .
 C59 C 0.6535(4) 0.2411(2) 0.43871(17) 0.0246(8) Uani 1 d . . . .
 C67 C 0.5712(4) 0.1835(2) 0.46928(18) 0.0279(9) Uani 1 d . . . .
 H67 H 0.5819 0.1651 0.5146 0.034 Uiso 1 calc . . R .
 C68 C 0.4311(4) 0.2193(3) 0.4674(2) 0.0369(10) Uani 1 d . . . .
 H68A H 0.4052 0.2636 0.4876 0.055 Uiso 1 calc . . GR .
 H68B H 0.3811 0.1816 0.4900 0.055 Uiso 1 calc . . GR .
 H68C H 0.4175 0.2357 0.4233 0.055 Uiso 1 calc . . GR .
 C69 C 0.6128(5) 0.1142(3) 0.4378(2) 0.0390(11) Uani 1 d . . . .
 H69A H 0.5983 0.1302 0.3939 0.059 Uiso 1 calc . . GR .
 H69B H 0.5641 0.0759 0.4607 0.059 Uiso 1 calc . . GR .
 H69C H 0.7026 0.0921 0.4386 0.059 Uiso 1 calc . . GR .
 C64 C 0.9228(4) 0.3160(2) 0.46537(19) 0.0260(8) Uani 1 d . . . .
 H64 H 0.8991 0.3008 0.5123 0.031 Uiso 1 calc . . R .
 C65 C 0.9386(5) 0.3983(3) 0.4504(3) 0.0467(12) Uani 1 d . . . .
 H65A H 0.9705 0.4130 0.4052 0.070 Uiso 1 calc . . GR .
 H65B H 0.9985 0.4022 0.4751 0.070 Uiso 1 calc . . GR .
 H65C H 0.8571 0.4323 0.4613 0.070 Uiso 1 calc . . GR .
 C66 C 1.0471(4) 0.2627(3) 0.4457(2) 0.0417(11) Uani 1 d . . . .
 H66A H 1.0349 0.2105 0.4539 0.063 Uiso 1 calc . . GR .
 H66B H 1.1095 0.2640 0.4700 0.063 Uiso 1 calc . . GR .
 H66C H 1.0770 0.2793 0.4005 0.063 Uiso 1 calc . . GR .
 C51 C 0.6827(3) 0.22599(19) 0.57952(16) 0.0175(7) Uani 1 d . . . .
 C52 C 0.5709(3) 0.2916(2) 0.58242(16) 0.0179(7) Uani 1 d . . . .
 C57 C 0.4503(4) 0.2781(2) 0.60197(19) 0.0262(8) Uani 1 d . . . .
 H57 H 0.4394 0.2271 0.6123 0.031 Uiso 1 calc . . R .
 C56 C 0.3458(4) 0.3379(3) 0.6067(2) 0.0354(10) Uani 1 d . . . .
 H56 H 0.2637 0.3280 0.6197 0.042 Uiso 1 calc . . R .
 C55 C 0.3621(5) 0.4123(3) 0.5922(2) 0.0374(11) Uani 1 d . . . .
 H55 H 0.2911 0.4536 0.5960 0.045 Uiso 1 calc . . R .
 C54 C 0.4811(5) 0.4262(2) 0.57225(19) 0.0340(10) Uani 1 d . . . .
 H54 H 0.4917 0.4773 0.5619 0.041 Uiso 1 calc . . R .
 C53 C 0.5863(4) 0.3663(2) 0.56707(18) 0.0263(8) Uani 1 d . . . .
 H53 H 0.6681 0.3765 0.5531 0.032 Uiso 1 calc . . R .
 C50 C 0.8005(3) 0.10776(19) 0.64293(15) 0.0160(7) Uani 1 d . . . .
 C49 C 0.6353(4) 0.1878(2) 0.69710(16) 0.0207(7) Uani 1 d . . . .
 H49 H 0.5611 0.2258 0.7051 0.025 Uiso 1 calc . . R .
 C48 C 0.6940(3) 0.1385(2) 0.74145(17) 0.0206(7) Uani 1 d . . . .
 H48 H 0.6686 0.1354 0.7857 0.025 Uiso 1 calc . . R .
 C89 C 0.7674(3) 0.04140(19) 0.62573(17) 0.0178(7) Uani 1 d . . . .
 C90 C 0.8038(4) 0.0284(2) 0.56439(18) 0.0261(8) Uani 1 d . . . .
 H90 H 0.8485 0.0613 0.5330 0.031 Uiso 1 calc . . R .
 C91 C 0.7752(4) -0.0325(3) 0.5487(2) 0.0363(10) Uani 1 d . . . .
 H91 H 0.8009 -0.0409 0.5067 0.044 Uiso 1 calc . . R .
 C92 C 0.7099(4) -0.0808(3) 0.5936(2) 0.0373(11) Uani 1 d . . . .
 H92 H 0.6909 -0.1225 0.5828 0.045 Uiso 1 calc . . R .
 C93 C 0.6723(4) -0.0681(3) 0.6543(2) 0.0350(10) Uani 1 d . . . .
 H93 H 0.6270 -0.1012 0.6853 0.042 Uiso 1 calc . . R .
 C94 C 0.6996(4) -0.0081(2) 0.67066(19) 0.0251(8) Uani 1 d . . . .
 H94 H 0.6725 0.0000 0.7127 0.030 Uiso 1 calc . . R .
 C70 C 0.9092(3) 0.05529(19) 0.73333(16) 0.0163(7) Uani 1 d . . . .
 C71 C 0.9054(3) 0.02777(19) 0.80278(16) 0.0176(7) Uani 1 d . . . .
 C72 C 0.8207(4) -0.0164(2) 0.83767(18) 0.0252(8) Uani 1 d . . . .
 H72 H 0.7648 -0.0289 0.8172 0.030 Uiso 1 calc . . R .
 C73 C 0.8178(4) -0.0424(3) 0.90249(19) 0.0326(9) Uani 1 d . . . .
 H73 H 0.7609 -0.0733 0.9263 0.039 Uiso 1 calc . . R .
 C74 C 0.8977(4) -0.0231(2) 0.93190(19) 0.0352(10) Uani 1 d . . . .
 H74 H 0.8960 -0.0409 0.9761 0.042 Uiso 1 calc . . R .
 C75 C 0.9802(4) 0.0219(2) 0.89769(19) 0.0319(9) Uani 1 d . . . .
 H75 H 1.0339 0.0356 0.9186 0.038 Uiso 1 calc . . R .
 C76 C 0.9852(4) 0.0472(2) 0.83309(18) 0.0239(8) Uani 1 d . . . .
 H76 H 1.0428 0.0777 0.8096 0.029 Uiso 1 calc . . R .
 C77 C 1.1236(3) -0.0103(2) 0.70733(16) 0.0178(7) Uani 1 d . . . .
 C82 C 1.1214(3) -0.0883(2) 0.72010(17) 0.0214(7) Uani 1 d . . . .
 C81 C 1.2282(4) -0.1412(2) 0.73879(19) 0.0279(9) Uani 1 d . . . .
 H81 H 1.2285 -0.1941 0.7486 0.034 Uiso 1 calc . . R .
 C80 C 1.3335(4) -0.1184(3) 0.7434(2) 0.0343(10) Uani 1 d . . . .
 H80 H 1.4044 -0.1554 0.7570 0.041 Uiso 1 calc . . R .
 C79 C 1.3352(4) -0.0422(3) 0.7285(2) 0.0307(9) Uani 1 d . . . .
 H79 H 1.4085 -0.0271 0.7311 0.037 Uiso 1 calc . . R .
 C78 C 1.2314(3) 0.0138(2) 0.70939(17) 0.0217(7) Uani 1 d . . . .
 C86 C 1.2384(4) 0.0967(2) 0.68944(19) 0.0294(9) Uani 1 d . . . .
 H86 H 1.1503 0.1281 0.6933 0.035 Uiso 1 calc . . R .
 C88 C 1.3087(5) 0.1218(3) 0.7299(2) 0.0415(11) Uani 1 d . . . .
 H88A H 1.2758 0.1055 0.7747 0.062 Uiso 1 calc . . GR .
 H88B H 1.2964 0.1776 0.7193 0.062 Uiso 1 calc . . GR .
 H88C H 1.3987 0.0984 0.7214 0.062 Uiso 1 calc . . GR .
 C87 C 1.2989(5) 0.1130(3) 0.6199(2) 0.0447(12) Uani 1 d . . . .
 H87A H 1.3872 0.0852 0.6152 0.067 Uiso 1 calc . . GR .
 H87B H 1.2945 0.1679 0.6054 0.067 Uiso 1 calc . . GR .
 H87C H 1.2538 0.0962 0.5946 0.067 Uiso 1 calc . . GR .
 C84 C 1.0124(4) -0.1157(2) 0.7100(2) 0.0265(8) Uani 1 d . . . .
 H84 H 0.9343 -0.0751 0.7166 0.032 Uiso 1 calc . . R .
 C83 C 1.0338(4) -0.1251(3) 0.6417(2) 0.0399(11) Uani 1 d . . . .
 H83A H 1.1087 -0.1657 0.6343 0.060 Uiso 1 calc . . GR .
 H83B H 1.0461 -0.0770 0.6130 0.060 Uiso 1 calc . . GR .
 H83C H 0.9602 -0.1387 0.6340 0.060 Uiso 1 calc . . GR .
 C85 C 0.9910(5) -0.1892(3) 0.7559(3) 0.0491(13) Uani 1 d . . . .
 H85A H 1.0611 -0.2316 0.7464 0.074 Uiso 1 calc . . GR .
 H85B H 0.9121 -0.1996 0.7516 0.074 Uiso 1 calc . . GR .
 H85C H 0.9860 -0.1836 0.7993 0.074 Uiso 1 calc . . GR .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Ge1 I1 2.7188(5) . ?
 Ge1 N4 2.113(3) . ?
 Ge1 C3 2.072(3) . ?
 Ge2 I2 2.7156(5) . ?
 Ge2 N8 2.119(3) . ?
 Ge2 C50 2.066(4) . ?
 N4 C23 1.316(4) . ?
 N4 C30 1.450(4) . ?
 N1 C3 1.483(4) . ?
 N1 C1 1.412(4) . ?
 N1 C23 1.344(5) . ?
 N2 C4 1.375(4) . ?
 N2 C3 1.483(4) . ?
 N2 C2 1.403(4) . ?
 N3 C11 1.425(4) . ?
 N3 C4 1.285(4) . ?
 N7 C58 1.430(4) . ?
 N7 C51 1.291(5) . ?
 N6 C51 1.377(4) . ?
 N6 C50 1.476(4) . ?
 N6 C49 1.405(4) . ?
 N5 C50 1.491(4) . ?
 N5 C48 1.410(4) . ?
 N5 C70 1.342(4) . ?
 N8 C70 1.322(4) . ?
 N8 C77 1.450(4) . ?
 C11 C12 1.415(5) . ?
 C11 C16 1.414(5) . ?
 C12 C13 1.393(5) . ?
 C12 C20 1.509(5) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.382(6) . ?
 C14 H14 0.9500 . ?
 C14 C15 1.385(6) . ?
 C15 H15 0.9500 . ?
 C15 C16 1.400(5) . ?
 C16 C17 1.528(6) . ?
 C17 H17 1.0000 . ?
 C17 C18 1.534(6) . ?
 C17 C19 1.535(6) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C20 H20 1.0000 . ?
 C20 C22 1.516(6) . ?
 C20 C21 1.519(6) . ?
 C22 H22A 0.9800 . ?
 C22 H22B 0.9800 . ?
 C22 H22C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C4 C5 1.503(5) . ?
 C5 C6 1.387(5) . ?
 C5 C10 1.394(5) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.391(6) . ?
 C7 H7 0.9500 . ?
 C7 C8 1.379(7) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.377(8) . ?
 C9 H9 0.9500 . ?
 C9 C10 1.392(6) . ?
 C10 H10 0.9500 . ?
 C3 C42 1.536(5) . ?
 C2 H2 0.9500 . ?
 C2 C1 1.335(5) . ?
 C1 H1 0.9500 . ?
 C42 C43 1.391(5) . ?
 C42 C47 1.393(5) . ?
 C43 H43 0.9500 . ?
 C43 C44 1.389(6) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.381(7) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.378(7) . ?
 C46 H46 0.9500 . ?
 C46 C47 1.390(6) . ?
 C47 H47 0.9500 . ?
 C23 C24 1.491(5) . ?
 C30 C35 1.415(5) . ?
 C30 C31 1.404(5) . ?
 C35 C34 1.386(5) . ?
 C35 C36 1.516(5) . ?
 C34 H34 0.9500 . ?
 C34 C33 1.380(6) . ?
 C33 H33 0.9500 . ?
 C33 C32 1.374(6) . ?
 C32 H32 0.9500 . ?
 C32 C31 1.395(6) . ?
 C31 C39 1.516(6) . ?
 C39 H39 1.0000 . ?
 C39 C41 1.525(7) . ?
 C39 C40 1.531(7) . ?
 C41 H41A 0.9800 . ?
 C41 H41B 0.9800 . ?
 C41 H41C 0.9800 . ?
 C40 H40A 0.9800 . ?
 C40 H40B 0.9800 . ?
 C40 H40C 0.9800 . ?
 C36 H36 1.0000 . ?
 C36 C38 1.527(6) . ?
 C36 C37 1.519(6) . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C37 H37A 0.9800 . ?
 C37 H37B 0.9800 . ?
 C37 H37C 0.9800 . ?
 C24 C25 1.388(5) . ?
 C24 C29 1.382(6) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.389(6) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.373(7) . ?
 C27 H27 0.9500 . ?
 C27 C28 1.387(7) . ?
 C28 H28 0.9500 . ?
 C28 C29 1.383(6) . ?
 C29 H29 0.9500 . ?
 C58 C63 1.417(5) . ?
 C58 C59 1.401(5) . ?
 C63 C62 1.394(5) . ?
 C63 C64 1.515(5) . ?
 C62 H62 0.9500 . ?
 C62 C61 1.376(6) . ?
 C61 H61 0.9500 . ?
 C61 C60 1.376(6) . ?
 C60 H60 0.9500 . ?
 C60 C59 1.400(5) . ?
 C59 C67 1.526(6) . ?
 C67 H67 1.0000 . ?
 C67 C68 1.535(6) . ?
 C67 C69 1.532(6) . ?
 C68 H68A 0.9800 . ?
 C68 H68B 0.9800 . ?
 C68 H68C 0.9800 . ?
 C69 H69A 0.9800 . ?
 C69 H69B 0.9800 . ?
 C69 H69C 0.9800 . ?
 C64 H64 1.0000 . ?
 C64 C65 1.528(6) . ?
 C64 C66 1.522(6) . ?
 C65 H65A 0.9800 . ?
 C65 H65B 0.9800 . ?
 C65 H65C 0.9800 . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C51 C52 1.498(5) . ?
 C52 C57 1.389(5) . ?
 C52 C53 1.389(5) . ?
 C57 H57 0.9500 . ?
 C57 C56 1.386(6) . ?
 C56 H56 0.9500 . ?
 C56 C55 1.389(7) . ?
 C55 H55 0.9500 . ?
 C55 C54 1.377(7) . ?
 C54 H54 0.9500 . ?
 C54 C53 1.392(6) . ?
 C53 H53 0.9500 . ?
 C50 C89 1.529(5) . ?
 C49 H49 0.9500 . ?
 C49 C48 1.322(5) . ?
 C48 H48 0.9500 . ?
 C89 C90 1.393(5) . ?
 C89 C94 1.408(5) . ?
 C90 H90 0.9500 . ?
 C90 C91 1.392(6) . ?
 C91 H91 0.9500 . ?
 C91 C92 1.380(7) . ?
 C92 H92 0.9500 . ?
 C92 C93 1.378(7) . ?
 C93 H93 0.9500 . ?
 C93 C94 1.377(6) . ?
 C94 H94 0.9500 . ?
 C70 C71 1.490(5) . ?
 C71 C72 1.391(5) . ?
 C71 C76 1.391(5) . ?
 C72 H72 0.9500 . ?
 C72 C73 1.392(5) . ?
 C73 H73 0.9500 . ?
 C73 C74 1.377(6) . ?
 C74 H74 0.9500 . ?
 C74 C75 1.378(7) . ?
 C75 H75 0.9500 . ?
 C75 C76 1.384(5) . ?
 C76 H76 0.9500 . ?
 C77 C82 1.409(5) . ?
 C77 C78 1.405(5) . ?
 C82 C81 1.397(5) . ?
 C82 C84 1.515(5) . ?
 C81 H81 0.9500 . ?
 C81 C80 1.382(6) . ?
 C80 H80 0.9500 . ?
 C80 C79 1.374(6) . ?
 C79 H79 0.9500 . ?
 C79 C78 1.399(5) . ?
 C78 C86 1.507(5) . ?
 C86 H86 1.0000 . ?
 C86 C88 1.533(6) . ?
 C86 C87 1.528(6) . ?
 C88 H88A 0.9800 . ?
 C88 H88B 0.9800 . ?
 C88 H88C 0.9800 . ?
 C87 H87A 0.9800 . ?
 C87 H87B 0.9800 . ?
 C87 H87C 0.9800 . ?
 C84 H84 1.0000 . ?
 C84 C83 1.526(6) . ?
 C84 C85 1.522(6) . ?
 C83 H83A 0.9800 . ?
 C83 H83B 0.9800 . ?
 C83 H83C 0.9800 . ?
 C85 H85A 0.9800 . ?
 C85 H85B 0.9800 . ?
 C85 H85C 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
 N4 Ge1 I1 92.50(8) . . ?
 C3 Ge1 I1 91.97(9) . . ?
 C3 Ge1 N4 78.61(12) . . ?
 N8 Ge2 I2 92.81(8) . . ?
 C50 Ge2 I2 91.95(9) . . ?
 C50 Ge2 N8 78.85(12) . . ?
 C23 N4 Ge1 112.2(2) . . ?
 C23 N4 C30 120.0(3) . . ?
 C30 N4 Ge1 127.7(2) . . ?
 C1 N1 C3 109.7(3) . . ?
 C23 N1 C3 118.1(3) . . ?
 C23 N1 C1 128.8(3) . . ?
 C4 N2 C3 121.5(3) . . ?
 C4 N2 C2 128.7(3) . . ?
 C2 N2 C3 108.8(3) . . ?
 C4 N3 C11 120.0(3) . . ?
 C51 N7 C58 120.5(3) . . ?
 C51 N6 C50 122.5(3) . . ?
 C51 N6 C49 127.6(3) . . ?
 C49 N6 C50 109.1(3) . . ?
 C48 N5 C50 109.6(3) . . ?
 C70 N5 C50 118.1(3) . . ?
 C70 N5 C48 129.0(3) . . ?
 C70 N8 Ge2 111.6(2) . . ?
 C70 N8 C77 119.5(3) . . ?
 C77 N8 Ge2 128.7(2) . . ?
 C12 C11 N3 118.9(3) . . ?
 C16 C11 N3 120.7(3) . . ?
 C16 C11 C12 120.2(3) . . ?
 C11 C12 C20 120.6(3) . . ?
 C13 C12 C11 119.0(4) . . ?
 C13 C12 C20 120.4(3) . . ?
 C12 C13 H13 119.3 . . ?
 C14 C13 C12 121.4(4) . . ?
 C14 C13 H13 119.3 . . ?
 C13 C14 H14 120.4 . . ?
 C13 C14 C15 119.1(4) . . ?
 C15 C14 H14 120.4 . . ?
 C14 C15 H15 118.9 . . ?
 C14 C15 C16 122.1(4) . . ?
 C16 C15 H15 118.9 . . ?
 C11 C16 C17 123.2(3) . . ?
 C15 C16 C11 118.0(4) . . ?
 C15 C16 C17 118.7(4) . . ?
 C16 C17 H17 108.0 . . ?
 C16 C17 C18 112.5(4) . . ?
 C16 C17 C19 110.2(3) . . ?
 C18 C17 H17 108.0 . . ?
 C18 C17 C19 110.0(4) . . ?
 C19 C17 H17 108.0 . . ?
 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 . . ?
 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 . . ?
 C12 C20 H20 107.1 . . ?
 C12 C20 C22 113.7(4) . . ?
 C12 C20 C21 111.4(3) . . ?
 C22 C20 H20 107.1 . . ?
 C22 C20 C21 109.9(4) . . ?
 C21 C20 H20 107.1 . . ?
 C20 C22 H22A 109.5 . . ?
 C20 C22 H22B 109.5 . . ?
 C20 C22 H22C 109.5 . . ?
 H22A C22 H22B 109.5 . . ?
 H22A C22 H22C 109.5 . . ?
 H22B C22 H22C 109.5 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 N2 C4 C5 115.6(3) . . ?
 N3 C4 N2 118.0(3) . . ?
 N3 C4 C5 126.4(3) . . ?
 C6 C5 C4 121.0(3) . . ?
 C6 C5 C10 120.1(4) . . ?
 C10 C5 C4 118.9(3) . . ?
 C5 C6 H6 120.1 . . ?
 C5 C6 C7 119.8(4) . . ?
 C7 C6 H6 120.1 . . ?
 C6 C7 H7 119.9 . . ?
 C8 C7 C6 120.3(5) . . ?
 C8 C7 H7 119.9 . . ?
 C7 C8 H8 120.0 . . ?
 C9 C8 C7 120.0(4) . . ?
 C9 C8 H8 120.0 . . ?
 C8 C9 H9 119.7 . . ?
 C8 C9 C10 120.7(4) . . ?
 C10 C9 H9 119.7 . . ?
 C5 C10 H10 120.4 . . ?
 C9 C10 C5 119.2(4) . . ?
 C9 C10 H10 120.4 . . ?
 N1 C3 Ge1 105.5(2) . . ?
 N1 C3 N2 100.8(2) . . ?
 N1 C3 C42 109.9(3) . . ?
 N2 C3 Ge1 118.1(2) . . ?
 N2 C3 C42 110.8(3) . . ?
 C42 C3 Ge1 110.8(2) . . ?
 N2 C2 H2 124.5 . . ?
 C1 C2 N2 110.9(3) . . ?
 C1 C2 H2 124.5 . . ?
 N1 C1 H1 125.8 . . ?
 C2 C1 N1 108.5(3) . . ?
 C2 C1 H1 125.8 . . ?
 C43 C42 C3 121.1(3) . . ?
 C43 C42 C47 118.6(3) . . ?
 C47 C42 C3 120.3(3) . . ?
 C42 C43 H43 119.7 . . ?
 C44 C43 C42 120.6(4) . . ?
 C44 C43 H43 119.7 . . ?
 C43 C44 H44 119.9 . . ?
 C45 C44 C43 120.3(4) . . ?
 C45 C44 H44 119.9 . . ?
 C44 C45 H45 120.1 . . ?
 C46 C45 C44 119.7(4) . . ?
 C46 C45 H45 120.1 . . ?
 C45 C46 H46 119.8 . . ?
 C45 C46 C47 120.4(4) . . ?
 C47 C46 H46 119.8 . . ?
 C42 C47 H47 119.8 . . ?
 C46 C47 C42 120.5(4) . . ?
 C46 C47 H47 119.8 . . ?
 N4 C23 N1 117.0(3) . . ?
 N4 C23 C24 124.3(3) . . ?
 N1 C23 C24 118.7(3) . . ?
 C35 C30 N4 118.5(3) . . ?
 C31 C30 N4 120.3(3) . . ?
 C31 C30 C35 121.2(3) . . ?
 C30 C35 C36 121.7(3) . . ?
 C34 C35 C30 117.9(4) . . ?
 C34 C35 C36 120.2(3) . . ?
 C35 C34 H34 119.2 . . ?
 C33 C34 C35 121.6(4) . . ?
 C33 C34 H34 119.2 . . ?
 C34 C33 H33 120.1 . . ?
 C32 C33 C34 119.9(4) . . ?
 C32 C33 H33 120.1 . . ?
 C33 C32 H32 119.2 . . ?
 C33 C32 C31 121.6(4) . . ?
 C31 C32 H32 119.2 . . ?
 C30 C31 C39 121.5(4) . . ?
 C32 C31 C30 117.9(4) . . ?
 C32 C31 C39 120.6(4) . . ?
 C31 C39 H39 107.6 . . ?
 C31 C39 C41 109.4(4) . . ?
 C31 C39 C40 113.5(4) . . ?
 C41 C39 H39 107.6 . . ?
 C41 C39 C40 110.9(4) . . ?
 C40 C39 H39 107.6 . . ?
 C39 C41 H41A 109.5 . . ?
 C39 C41 H41B 109.5 . . ?
 C39 C41 H41C 109.5 . . ?
 H41A C41 H41B 109.5 . . ?
 H41A C41 H41C 109.5 . . ?
 H41B C41 H41C 109.5 . . ?
 C39 C40 H40A 109.5 . . ?
 C39 C40 H40B 109.5 . . ?
 C39 C40 H40C 109.5 . . ?
 H40A C40 H40B 109.5 . . ?
 H40A C40 H40C 109.5 . . ?
 H40B C40 H40C 109.5 . . ?
 C35 C36 H36 107.7 . . ?
 C35 C36 C38 112.4(4) . . ?
 C35 C36 C37 110.0(3) . . ?
 C38 C36 H36 107.7 . . ?
 C37 C36 H36 107.7 . . ?
 C37 C36 C38 111.1(4) . . ?
 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 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 . . ?
 C25 C24 C23 120.8(3) . . ?
 C29 C24 C23 119.1(3) . . ?
 C29 C24 C25 120.1(4) . . ?
 C24 C25 H25 120.2 . . ?
 C24 C25 C26 119.6(4) . . ?
 C26 C25 H25 120.2 . . ?
 C25 C26 H26 119.9 . . ?
 C27 C26 C25 120.2(4) . . ?
 C27 C26 H26 119.9 . . ?
 C26 C27 H27 119.9 . . ?
 C26 C27 C28 120.2(4) . . ?
 C28 C27 H27 119.9 . . ?
 C27 C28 H28 120.0 . . ?
 C29 C28 C27 119.9(4) . . ?
 C29 C28 H28 120.0 . . ?
 C24 C29 C28 120.0(4) . . ?
 C24 C29 H29 120.0 . . ?
 C28 C29 H29 120.0 . . ?
 C63 C58 N7 118.3(3) . . ?
 C59 C58 N7 120.8(3) . . ?
 C59 C58 C63 120.6(3) . . ?
 C58 C63 C64 121.1(3) . . ?
 C62 C63 C58 118.0(4) . . ?
 C62 C63 C64 120.9(4) . . ?
 C63 C62 H62 119.1 . . ?
 C61 C62 C63 121.8(4) . . ?
 C61 C62 H62 119.1 . . ?
 C62 C61 H61 120.2 . . ?
 C60 C61 C62 119.6(4) . . ?
 C60 C61 H61 120.2 . . ?
 C61 C60 H60 119.3 . . ?
 C61 C60 C59 121.4(4) . . ?
 C59 C60 H60 119.3 . . ?
 C58 C59 C67 123.8(3) . . ?
 C60 C59 C58 118.5(4) . . ?
 C60 C59 C67 117.7(4) . . ?
 C59 C67 H67 107.9 . . ?
 C59 C67 C68 112.1(4) . . ?
 C59 C67 C69 111.0(3) . . ?
 C68 C67 H67 107.9 . . ?
 C69 C67 H67 107.9 . . ?
 C69 C67 C68 109.9(4) . . ?
 C67 C68 H68A 109.5 . . ?
 C67 C68 H68B 109.5 . . ?
 C67 C68 H68C 109.5 . . ?
 H68A C68 H68B 109.5 . . ?
 H68A C68 H68C 109.5 . . ?
 H68B C68 H68C 109.5 . . ?
 C67 C69 H69A 109.5 . . ?
 C67 C69 H69B 109.5 . . ?
 C67 C69 H69C 109.5 . . ?
 H69A C69 H69B 109.5 . . ?
 H69A C69 H69C 109.5 . . ?
 H69B C69 H69C 109.5 . . ?
 C63 C64 H64 107.5 . . ?
 C63 C64 C65 113.5(4) . . ?
 C63 C64 C66 110.2(3) . . ?
 C65 C64 H64 107.5 . . ?
 C66 C64 H64 107.5 . . ?
 C66 C64 C65 110.3(4) . . ?
 C64 C65 H65A 109.5 . . ?
 C64 C65 H65B 109.5 . . ?
 C64 C65 H65C 109.5 . . ?
 H65A C65 H65B 109.5 . . ?
 H65A C65 H65C 109.5 . . ?
 H65B C65 H65C 109.5 . . ?
 C64 C66 H66A 109.5 . . ?
 C64 C66 H66B 109.5 . . ?
 C64 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 N7 C51 N6 118.7(3) . . ?
 N7 C51 C52 126.7(3) . . ?
 N6 C51 C52 114.6(3) . . ?
 C57 C52 C51 120.0(3) . . ?
 C53 C52 C51 120.7(3) . . ?
 C53 C52 C57 119.3(3) . . ?
 C52 C57 H57 119.5 . . ?
 C56 C57 C52 121.0(4) . . ?
 C56 C57 H57 119.5 . . ?
 C57 C56 H56 120.3 . . ?
 C57 C56 C55 119.4(4) . . ?
 C55 C56 H56 120.3 . . ?
 C56 C55 H55 120.0 . . ?
 C54 C55 C56 119.9(4) . . ?
 C54 C55 H55 120.0 . . ?
 C55 C54 H54 119.6 . . ?
 C55 C54 C53 120.8(4) . . ?
 C53 C54 H54 119.6 . . ?
 C52 C53 C54 119.6(4) . . ?
 C52 C53 H53 120.2 . . ?
 C54 C53 H53 120.2 . . ?
 N6 C50 Ge2 119.6(2) . . ?
 N6 C50 N5 100.5(2) . . ?
 N6 C50 C89 110.9(3) . . ?
 N5 C50 Ge2 105.4(2) . . ?
 N5 C50 C89 109.4(3) . . ?
 C89 C50 Ge2 110.1(2) . . ?
 N6 C49 H49 124.5 . . ?
 C48 C49 N6 111.0(3) . . ?
 C48 C49 H49 124.5 . . ?
 N5 C48 H48 125.6 . . ?
 C49 C48 N5 108.8(3) . . ?
 C49 C48 H48 125.6 . . ?
 C90 C89 C50 120.4(3) . . ?
 C90 C89 C94 118.0(3) . . ?
 C94 C89 C50 121.7(3) . . ?
 C89 C90 H90 119.7 . . ?
 C91 C90 C89 120.6(4) . . ?
 C91 C90 H90 119.7 . . ?
 C90 C91 H91 119.8 . . ?
 C92 C91 C90 120.5(4) . . ?
 C92 C91 H91 119.8 . . ?
 C91 C92 H92 120.3 . . ?
 C93 C92 C91 119.5(4) . . ?
 C93 C92 H92 120.3 . . ?
 C92 C93 H93 119.6 . . ?
 C94 C93 C92 120.8(4) . . ?
 C94 C93 H93 119.6 . . ?
 C89 C94 H94 119.7 . . ?
 C93 C94 C89 120.7(4) . . ?
 C93 C94 H94 119.7 . . ?
 N5 C70 C71 118.1(3) . . ?
 N8 C70 N5 117.2(3) . . ?
 N8 C70 C71 124.8(3) . . ?
 C72 C71 C70 120.2(3) . . ?
 C76 C71 C70 120.0(3) . . ?
 C76 C71 C72 119.8(3) . . ?
 C71 C72 H72 120.0 . . ?
 C71 C72 C73 120.0(4) . . ?
 C73 C72 H72 120.0 . . ?
 C72 C73 H73 120.2 . . ?
 C74 C73 C72 119.6(4) . . ?
 C74 C73 H73 120.2 . . ?
 C73 C74 H74 119.7 . . ?
 C73 C74 C75 120.5(4) . . ?
 C75 C74 H74 119.7 . . ?
 C74 C75 H75 119.8 . . ?
 C74 C75 C76 120.4(4) . . ?
 C76 C75 H75 119.8 . . ?
 C71 C76 H76 120.2 . . ?
 C75 C76 C71 119.6(4) . . ?
 C75 C76 H76 120.2 . . ?
 C82 C77 N8 118.8(3) . . ?
 C78 C77 N8 119.5(3) . . ?
 C78 C77 C82 121.7(3) . . ?
 C77 C82 C84 122.4(3) . . ?
 C81 C82 C77 117.4(3) . . ?
 C81 C82 C84 120.1(3) . . ?
 C82 C81 H81 119.2 . . ?
 C80 C81 C82 121.7(4) . . ?
 C80 C81 H81 119.2 . . ?
 C81 C80 H80 120.1 . . ?
 C79 C80 C81 119.8(4) . . ?
 C79 C80 H80 120.1 . . ?
 C80 C79 H79 119.3 . . ?
 C80 C79 C78 121.5(4) . . ?
 C78 C79 H79 119.3 . . ?
 C77 C78 C86 121.7(3) . . ?
 C79 C78 C77 117.8(4) . . ?
 C79 C78 C86 120.5(4) . . ?
 C78 C86 H86 107.7 . . ?
 C78 C86 C88 114.1(4) . . ?
 C78 C86 C87 109.3(4) . . ?
 C88 C86 H86 107.7 . . ?
 C87 C86 H86 107.7 . . ?
 C87 C86 C88 110.2(4) . . ?
 C86 C88 H88A 109.5 . . ?
 C86 C88 H88B 109.5 . . ?
 C86 C88 H88C 109.5 . . ?
 H88A C88 H88B 109.5 . . ?
 H88A C88 H88C 109.5 . . ?
 H88B C88 H88C 109.5 . . ?
 C86 C87 H87A 109.5 . . ?
 C86 C87 H87B 109.5 . . ?
 C86 C87 H87C 109.5 . . ?
 H87A C87 H87B 109.5 . . ?
 H87A C87 H87C 109.5 . . ?
 H87B C87 H87C 109.5 . . ?
 C82 C84 H84 107.8 . . ?
 C82 C84 C83 109.2(3) . . ?
 C82 C84 C85 113.3(4) . . ?
 C83 C84 H84 107.8 . . ?
 C85 C84 H84 107.8 . . ?
 C85 C84 C83 110.9(4) . . ?
 C84 C83 H83A 109.5 . . ?
 C84 C83 H83B 109.5 . . ?
 C84 C83 H83C 109.5 . . ?
 H83A C83 H83B 109.5 . . ?
 H83A C83 H83C 109.5 . . ?
 H83B C83 H83C 109.5 . . ?
 C84 C85 H85A 109.5 . . ?
 C84 C85 H85B 109.5 . . ?
 C84 C85 H85C 109.5 . . ?
 H85A C85 H85B 109.5 . . ?
 H85A C85 H85C 109.5 . . ?
 H85B C85 H85C 109.5 . . ?

_olex2_date_sample_completion      2019-11-03
_olex2_date_sample_data_collection  2019-11-01
_olex2_date_sample_submission      2019-11-01
_olex2_exptl_crystal_mounting_method  'mounted on a cryoloop with paratone oil '
_olex2_submission_original_sample_id  'MT29_0m_a.res '
_olex2_submission_special_instructions  'No special instructions were received'
