#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:15:02 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178891 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/20/4112093.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4112093
loop_
_publ_author_name
'Chunming Cui'
'Marilyn M. Olmstead'
'James C. Fettinger'
'Geoffrey H. Spikes'
'Philip P. Power'
_publ_section_title
;
 Reactions of the Heavier Group 14 Element Alkyne Analogues Ar'EEAr' (Ar'
 = C6H3-2,6(C6H3-2,6-Pri2)2; E = Ge, Sn) with Unsaturated Molecules:
 Probing the Character of the EE Multiple Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17530
_journal_page_last               17541
_journal_paper_doi               10.1021/ja055372s
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C83.65 H98.45 Ge2 N2.65'
_chemical_formula_weight         1286.18
_chemical_name_common
Dipp*Ge(PhCNNCPh)GeDipp*.0.65PhCN.0.35MeCyclopentane.0.5Et2O
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.795(3)
_cell_angle_beta                 91.656(3)
_cell_angle_gamma                115.630(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0890(17)
_cell_length_b                   14.2078(17)
_cell_length_c                   21.234(3)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      2.6
_cell_volume                     3545.2(8)
_computing_cell_refinement       'SMART 5.054 (Bruker, 2002)'
_computing_data_collection       'SMART 5.054 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36A (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21151
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  0.9160
_exptl_absorpt_correction_T_min  0.7164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       plate
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.657
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         21151
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0624P)²+3.3988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                15425
_reflns_number_total             21151
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja055372ssi20050805_074744.cif
_cod_data_source_block           mn1528
_cod_database_code               4112093
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.863514(19) 0.015937(16) 0.267999(11) 0.01797(6) Uani 1 1 d . . .
Ge2 Ge 0.918185(19) 0.194703(16) 0.232797(11) 0.01783(6) Uani 1 1 d . . .
N1 N 0.76005(16) 0.01844(14) 0.32171(9) 0.0195(3) Uani 1 1 d . . .
N2 N 0.82379(16) 0.22675(14) 0.28016(9) 0.0203(4) Uani 1 1 d . . .
C1 C 0.78933(18) -0.11050(15) 0.20757(10) 0.0176(4) Uani 1 1 d . . .
C2 C 0.69662(19) -0.13093(16) 0.16435(10) 0.0205(4) Uani 1 1 d . . .
C3 C 0.6646(2) -0.21351(19) 0.11713(12) 0.0304(5) Uani 1 1 d . . .
H3A H 0.6031 -0.2266 0.0875 0.036 Uiso 1 1 calc R . .
C4 C 0.7210(3) -0.2767(2) 0.11274(13) 0.0371(6) Uani 1 1 d . . .
H4A H 0.6999 -0.3310 0.0795 0.045 Uiso 1 1 calc R . .
C5 C 0.8082(2) -0.2604(2) 0.15692(12) 0.0304(5) Uani 1 1 d . . .
H5A H 0.8451 -0.3051 0.1547 0.036 Uiso 1 1 calc R . .
C6 C 0.8423(2) -0.17834(17) 0.20478(10) 0.0203(4) Uani 1 1 d . . .
C7 C 0.9277(2) -0.17398(16) 0.25524(10) 0.0200(4) Uani 1 1 d . . .
C8 C 1.0442(2) -0.12891(17) 0.24549(11) 0.0233(4) Uani 1 1 d . . .
C9 C 1.1191(2) -0.13839(19) 0.29059(12) 0.0285(5) Uani 1 1 d . . .
H9A H 1.1981 -0.1088 0.2844 0.034 Uiso 1 1 calc R . .
C10 C 1.0791(2) -0.19038(18) 0.34401(12) 0.0273(5) Uani 1 1 d . . .
H10A H 1.1305 -0.1966 0.3740 0.033 Uiso 1 1 calc R . .
C11 C 0.9643(2) -0.23327(18) 0.35374(11) 0.0254(5) Uani 1 1 d . . .
H11A H 0.9379 -0.2682 0.3908 0.031 Uiso 1 1 calc R . .
C12 C 0.8869(2) -0.22613(17) 0.31009(11) 0.0227(4) Uani 1 1 d . . .
C13 C 0.62397(19) -0.07316(17) 0.16814(11) 0.0209(4) Uani 1 1 d . . .
C14 C 0.6351(2) 0.00187(19) 0.12576(12) 0.0277(5) Uani 1 1 d . . .
C15 C 0.5601(3) 0.0482(2) 0.12754(14) 0.0362(6) Uani 1 1 d . . .
H15A H 0.5676 0.0997 0.0994 0.043 Uiso 1 1 calc R . .
C16 C 0.4761(3) 0.0206(3) 0.16907(14) 0.0459(8) Uani 1 1 d . . .
H16A H 0.4259 0.0529 0.1696 0.055 Uiso 1 1 calc R . .
C17 C 0.4643(2) -0.0541(3) 0.21009(14) 0.0401(7) Uani 1 1 d . . .
H17A H 0.4053 -0.0730 0.2385 0.048 Uiso 1 1 calc R . .
C18 C 0.5368(2) -0.10248(19) 0.21092(11) 0.0257(5) Uani 1 1 d . . .
C19 C 1.0908(2) -0.0723(2) 0.18729(12) 0.0277(5) Uani 1 1 d . . .
H19A H 1.0282 -0.0630 0.1646 0.033 Uiso 1 1 calc R . .
C20 C 1.1297(3) -0.1381(2) 0.14208(13) 0.0391(6) Uani 1 1 d . . .
H20A H 1.0671 -0.2080 0.1324 0.059 Uiso 1 1 calc R . .
H20B H 1.1946 -0.1442 0.1622 0.059 Uiso 1 1 calc R . .
H20C H 1.1520 -0.1037 0.1029 0.059 Uiso 1 1 calc R . .
C21 C 1.1877(2) 0.0362(2) 0.20516(14) 0.0346(6) Uani 1 1 d . . .
H21A H 1.1601 0.0780 0.2320 0.052 Uiso 1 1 calc R . .
H21B H 1.2156 0.0712 0.1667 0.052 Uiso 1 1 calc R . .
H21C H 1.2496 0.0292 0.2282 0.052 Uiso 1 1 calc R . .
C22 C 0.7612(2) -0.2775(2) 0.32129(12) 0.0308(5) Uani 1 1 d . . .
H22A H 0.7224 -0.2479 0.2928 0.037 Uiso 1 1 calc R . .
C23 C 0.7380(3) -0.2542(2) 0.38955(15) 0.0446(7) Uani 1 1 d . . .
H23A H 0.7774 -0.1786 0.4013 0.067 Uiso 1 1 calc R . .
H23B H 0.7656 -0.2910 0.4180 0.067 Uiso 1 1 calc R . .
H23C H 0.6562 -0.2783 0.3929 0.067 Uiso 1 1 calc R . .
C24 C 0.7098(3) -0.3962(2) 0.30393(15) 0.0428(7) Uani 1 1 d . . .
H24A H 0.7203 -0.4099 0.2593 0.064 Uiso 1 1 calc R . .
H24B H 0.6285 -0.4274 0.3110 0.064 Uiso 1 1 calc R . .
H24C H 0.7477 -0.4271 0.3304 0.064 Uiso 1 1 calc R . .
C25 C 0.7217(3) 0.0304(3) 0.07622(18) 0.0540(10) Uani 1 1 d . . .
H25A H 0.7819 0.0091 0.0897 0.065 Uiso 1 1 calc R . .
C26 C 0.6684(5) -0.0281(3) 0.01224(19) 0.0813(16) Uani 1 1 d . . .
H26A H 0.6302 -0.1035 0.0168 0.122 Uiso 1 1 calc R . .
H26B H 0.7277 -0.0139 -0.0178 0.122 Uiso 1 1 calc R . .
H26C H 0.6129 -0.0046 -0.0034 0.122 Uiso 1 1 calc R . .
C27 C 0.7787(3) 0.1466(3) 0.0677(2) 0.0749(15) Uani 1 1 d . . .
H27A H 0.8070 0.1862 0.1091 0.112 Uiso 1 1 calc R . .
H27B H 0.7237 0.1672 0.0480 0.112 Uiso 1 1 calc R . .
H27C H 0.8423 0.1616 0.0406 0.112 Uiso 1 1 calc R . .
C28 C 0.5199(2) -0.1869(2) 0.25540(13) 0.0323(5) Uani 1 1 d . . .
H28A H 0.5967 -0.1817 0.2676 0.039 Uiso 1 1 calc R . .
C29 C 0.4497(4) -0.2970(3) 0.22265(18) 0.0697(13) Uani 1 1 d . . .
H29A H 0.4887 -0.3081 0.1862 0.105 Uiso 1 1 calc R . .
H29B H 0.3747 -0.3039 0.2083 0.105 Uiso 1 1 calc R . .
H29C H 0.4407 -0.3494 0.2525 0.105 Uiso 1 1 calc R . .
C30 C 0.4660(2) -0.1750(2) 0.31655(14) 0.0387(6) Uani 1 1 d . . .
H30A H 0.5105 -0.1047 0.3377 0.058 Uiso 1 1 calc R . .
H30B H 0.4648 -0.2275 0.3446 0.058 Uiso 1 1 calc R . .
H30C H 0.3881 -0.1851 0.3066 0.058 Uiso 1 1 calc R . .
C31 C 1.07547(17) 0.30451(15) 0.25121(10) 0.0163(4) Uani 1 1 d . . .
C32 C 1.13464(19) 0.34885(15) 0.19810(10) 0.0180(4) Uani 1 1 d . . .
C33 C 1.2524(2) 0.41011(17) 0.20486(11) 0.0231(4) Uani 1 1 d . . .
H33A H 1.2924 0.4401 0.1692 0.028 Uiso 1 1 calc R . .
C34 C 1.3112(2) 0.42740(18) 0.26308(12) 0.0251(5) Uani 1 1 d . . .
H34A H 1.3917 0.4641 0.2666 0.030 Uiso 1 1 calc R . .
C35 C 1.2515(2) 0.39066(17) 0.31616(11) 0.0233(4) Uani 1 1 d . . .
H35A H 1.2916 0.4066 0.3564 0.028 Uiso 1 1 calc R . .
C36 C 1.13415(19) 0.33085(16) 0.31163(10) 0.0192(4) Uani 1 1 d . . .
C37 C 1.07392(19) 0.31012(16) 0.37202(10) 0.0202(4) Uani 1 1 d . . .
C38 C 1.0310(2) 0.38152(19) 0.39340(11) 0.0234(4) Uani 1 1 d . . .
C39 C 0.9806(2) 0.3689(2) 0.45107(12) 0.0333(6) Uani 1 1 d . . .
H39A H 0.9513 0.4164 0.4658 0.040 Uiso 1 1 calc R . .
C40 C 0.9723(2) 0.2892(2) 0.48719(12) 0.0338(6) Uani 1 1 d . . .
H40A H 0.9371 0.2818 0.5263 0.041 Uiso 1 1 calc R . .
C41 C 1.0151(2) 0.2202(2) 0.46647(12) 0.0330(6) Uani 1 1 d . . .
H41A H 1.0090 0.1652 0.4915 0.040 Uiso 1 1 calc R . .
C42 C 1.0675(2) 0.22974(18) 0.40914(11) 0.0285(5) Uani 1 1 d . . .
C43 C 1.07818(19) 0.34055(16) 0.13377(10) 0.0197(4) Uani 1 1 d . . .
C44 C 1.0177(2) 0.40107(18) 0.12312(11) 0.0254(5) Uani 1 1 d . . .
C45 C 0.9833(3) 0.4054(2) 0.06092(12) 0.0334(6) Uani 1 1 d . . .
H45A H 0.9422 0.4450 0.0531 0.040 Uiso 1 1 calc R . .
C46 C 1.0078(3) 0.3534(2) 0.01052(12) 0.0346(6) Uani 1 1 d . . .
H46A H 0.9871 0.3606 -0.0315 0.042 Uiso 1 1 calc R . .
C47 C 1.0623(2) 0.29126(19) 0.02114(11) 0.0294(5) Uani 1 1 d . . .
H47A H 1.0768 0.2541 -0.0136 0.035 Uiso 1 1 calc R . .
C48 C 1.0965(2) 0.28240(17) 0.08286(11) 0.0224(4) Uani 1 1 d . . .
C49 C 1.0441(2) 0.4745(2) 0.35692(12) 0.0304(5) Uani 1 1 d . . .
H49A H 1.0556 0.4575 0.3120 0.036 Uiso 1 1 calc R . .
C50 C 1.1495(3) 0.5723(2) 0.38226(14) 0.0363(6) Uani 1 1 d . . .
H50A H 1.1571 0.6310 0.3579 0.054 Uiso 1 1 calc R . .
H50B H 1.2168 0.5593 0.3783 0.054 Uiso 1 1 calc R . .
H50C H 1.1422 0.5895 0.4269 0.054 Uiso 1 1 calc R . .
C51 C 0.9393(3) 0.4959(2) 0.35680(14) 0.0397(7) Uani 1 1 d . . .
H51A H 0.9479 0.5491 0.3277 0.060 Uiso 1 1 calc R . .
H51B H 0.9311 0.5212 0.3996 0.060 Uiso 1 1 calc R . .
H51C H 0.8717 0.4311 0.3431 0.060 Uiso 1 1 calc R . .
C52 C 1.1213(4) 0.1577(3) 0.39066(13) 0.0592(12) Uani 1 1 d . . .
H52A H 1.1269 0.1555 0.3438 0.071 Uiso 1 1 calc R . .
C53 C 1.0521(6) 0.0455(3) 0.40796(16) 0.101(2) Uani 1 1 d . . .
H53A H 1.0601 0.0433 0.4538 0.151 Uiso 1 1 calc R . .
H53B H 1.0800 -0.0011 0.3864 0.151 Uiso 1 1 calc R . .
H53C H 0.9719 0.0225 0.3948 0.151 Uiso 1 1 calc R . .
C54 C 1.2421(4) 0.2018(4) 0.42203(18) 0.0814(16) Uani 1 1 d . . .
H54A H 1.2389 0.2089 0.4681 0.122 Uiso 1 1 calc R . .
H54B H 1.2884 0.2706 0.4073 0.122 Uiso 1 1 calc R . .
H54C H 1.2759 0.1540 0.4107 0.122 Uiso 1 1 calc R . .
C55 C 0.9936(2) 0.46349(19) 0.17697(12) 0.0288(5) Uani 1 1 d . . .
H55A H 0.9878 0.4261 0.2159 0.035 Uiso 1 1 calc R . .
C56 C 0.8815(3) 0.4712(3) 0.16570(15) 0.0421(7) Uani 1 1 d . . .
H56A H 0.8667 0.5056 0.2035 0.063 Uiso 1 1 calc R . .
H56B H 0.8196 0.4007 0.1567 0.063 Uiso 1 1 calc R . .
H56C H 0.8866 0.5123 0.1296 0.063 Uiso 1 1 calc R . .
C57 C 1.0922(3) 0.5723(2) 0.18948(15) 0.0425(7) Uani 1 1 d . . .
H57A H 1.1619 0.5656 0.2004 0.064 Uiso 1 1 calc R . .
H57B H 1.0760 0.6111 0.2246 0.064 Uiso 1 1 calc R . .
H57C H 1.1021 0.6100 0.1515 0.064 Uiso 1 1 calc R . .
C58 C 1.1493(2) 0.20789(18) 0.09325(11) 0.0233(4) Uani 1 1 d . . .
H58A H 1.1563 0.2034 0.1398 0.028 Uiso 1 1 calc R . .
C59 C 1.2685(2) 0.2467(2) 0.06883(17) 0.0436(7) Uani 1 1 d . . .
H59A H 1.3170 0.3166 0.0893 0.065 Uiso 1 1 calc R . .
H59B H 1.2639 0.2501 0.0229 0.065 Uiso 1 1 calc R . .
H59C H 1.3007 0.1983 0.0786 0.065 Uiso 1 1 calc R . .
C60 C 1.0729(2) 0.0977(2) 0.06286(13) 0.0346(6) Uani 1 1 d . . .
H60A H 1.1060 0.0500 0.0727 0.052 Uiso 1 1 calc R . .
H60B H 1.0662 0.0994 0.0169 0.052 Uiso 1 1 calc R . .
H60C H 0.9974 0.0731 0.0795 0.052 Uiso 1 1 calc R . .
C67 C 0.73287(18) 0.08731(16) 0.34809(10) 0.0194(4) Uani 1 1 d . . .
C68 C 0.70080(19) 0.08248(17) 0.41533(11) 0.0216(4) Uani 1 1 d . . .
C69 C 0.6750(2) -0.0093(2) 0.44501(11) 0.0262(5) Uani 1 1 d . . .
H69 H 0.6771 -0.0682 0.4222 0.031 Uiso 1 1 calc R . .
C70 C 0.6463(2) -0.0152(2) 0.50747(12) 0.0323(5) Uani 1 1 d . . .
H70 H 0.6281 -0.0782 0.5271 0.039 Uiso 1 1 calc R . .
C71 C 0.6440(2) 0.0703(2) 0.54111(12) 0.0339(6) Uani 1 1 d . . .
H71 H 0.6248 0.0663 0.5840 0.041 Uiso 1 1 calc R . .
C72 C 0.6698(2) 0.1621(2) 0.51250(13) 0.0336(6) Uani 1 1 d . . .
H72 H 0.6681 0.2209 0.5357 0.040 Uiso 1 1 calc R . .
C73 C 0.6981(2) 0.16820(19) 0.44975(12) 0.0277(5) Uani 1 1 d . . .
H73 H 0.7157 0.2312 0.4303 0.033 Uiso 1 1 calc R . .
C74 C 0.73680(19) 0.17646(16) 0.31112(10) 0.0205(4) Uani 1 1 d . . .
C75 C 0.6360(2) 0.20027(17) 0.30749(11) 0.0224(4) Uani 1 1 d . . .
C76 C 0.6434(2) 0.28787(19) 0.27842(13) 0.0287(5) Uani 1 1 d . . .
H76 H 0.7135 0.3340 0.2631 0.034 Uiso 1 1 calc R . .
C77 C 0.5493(2) 0.3086(2) 0.27156(15) 0.0363(6) Uani 1 1 d . . .
H77 H 0.5555 0.3690 0.2522 0.044 Uiso 1 1 calc R . .
C78 C 0.4457(2) 0.2403(2) 0.29320(15) 0.0371(6) Uani 1 1 d . . .
H78 H 0.3812 0.2542 0.2887 0.044 Uiso 1 1 calc R . .
C79 C 0.4373(2) 0.1525(2) 0.32122(13) 0.0330(6) Uani 1 1 d . . .
H79 H 0.3666 0.1055 0.3355 0.040 Uiso 1 1 calc R . .
C80 C 0.5317(2) 0.13244(19) 0.32857(12) 0.0270(5) Uani 1 1 d . . .
H80 H 0.5251 0.0720 0.3481 0.032 Uiso 1 1 calc R . .
N3 N 0.4496(3) 0.5396(3) -0.14167(16) 0.0687(14) Uiso 0.65 1 d PG A 1
C81 C 0.3930(2) 0.61482(19) -0.04073(12) 0.0606(15) Uiso 0.65 1 d PG A 1
C82 C 0.3137(3) 0.5461(2) -0.00447(16) 0.0771(19) Uiso 0.65 1 d PG A 1
H82 H 0.2843 0.4727 -0.0147 0.093 Uiso 0.65 1 calc PR A 1
C83 C 0.2776(4) 0.5851(3) 0.04694(17) 0.0724(18) Uiso 0.65 1 d PG A 1
H83 H 0.2227 0.5385 0.0723 0.087 Uiso 0.65 1 calc PR A 1
C84 C 0.3216(3) 0.6929(3) 0.06169(15) 0.0741(18) Uiso 0.65 1 d PG A 1
H84 H 0.2971 0.7209 0.0968 0.089 Uiso 0.65 1 calc PR A 1
C85 C 0.4002(4) 0.7570(2) 0.02465(18) 0.0724(18) Uiso 0.65 1 d PG A 1
H85 H 0.4317 0.8306 0.0348 0.087 Uiso 0.65 1 calc PR A 1
C86 C 0.4352(3) 0.7196(2) -0.02631(16) 0.0619(15) Uiso 0.65 1 d PG A 1
H86 H 0.4893 0.7666 -0.0519 0.074 Uiso 0.65 1 calc PR A 1
C87 C 0.4263(3) 0.5741(2) -0.09661(13) 0.0524(12) Uiso 0.65 1 d PG A 1
C88 C 0.3188(15) 0.6496(11) 0.0375(6) 0.105(5) Uiso 0.35 1 d PD B 2
H88A H 0.2350 0.6051 0.0319 0.126 Uiso 0.35 1 calc PR B 2
C89 C 0.3589(13) 0.5720(10) 0.0550(5) 0.084(4) Uiso 0.35 1 d PD B 2
H89A H 0.2944 0.5090 0.0678 0.101 Uiso 0.35 1 calc PR B 2
H89B H 0.4159 0.6020 0.0913 0.101 Uiso 0.35 1 calc PR B 2
C90 C 0.4129(17) 0.5412(16) -0.0024(7) 0.133(7) Uiso 0.35 1 d PD B 2
H90A H 0.4968 0.5771 0.0033 0.160 Uiso 0.35 1 calc PR B 2
H90B H 0.3886 0.4646 -0.0068 0.160 Uiso 0.35 1 calc PR B 2
C91 C 0.3712(19) 0.5755(16) -0.0603(6) 0.140(8) Uiso 0.35 1 d PD B 2
H91A H 0.3009 0.5182 -0.0808 0.168 Uiso 0.35 1 calc PR B 2
H91B H 0.4299 0.5997 -0.0916 0.168 Uiso 0.35 1 calc PR B 2
C92 C 0.3485(17) 0.6674(13) -0.0309(6) 0.118(6) Uiso 0.35 1 d PD B 2
H92A H 0.4169 0.7345 -0.0325 0.141 Uiso 0.35 1 calc PR B 2
H92B H 0.2850 0.6712 -0.0553 0.141 Uiso 0.35 1 calc PR B 2
C93 C 0.3232(14) 0.7443(10) 0.0745(7) 0.091(4) Uiso 0.35 1 d PD B 2
H93A H 0.3025 0.7277 0.1177 0.136 Uiso 0.35 1 calc PR B 2
H93B H 0.2698 0.7665 0.0545 0.136 Uiso 0.35 1 calc PR B 2
H93C H 0.4003 0.8011 0.0756 0.136 Uiso 0.35 1 calc PR B 2
C94 C 0.6941(5) 0.4403(5) 0.4617(2) 0.0888(16) Uani 1 1 d . . .
H94A H 0.7264 0.3953 0.4778 0.133 Uiso 1 1 calc R . .
H94B H 0.7524 0.5131 0.4650 0.133 Uiso 1 1 calc R . .
H94C H 0.6670 0.4175 0.4173 0.133 Uiso 1 1 calc R . .
C95 C 0.6016(5) 0.4334(6) 0.4980(3) 0.108(2) Uani 1 1 d . . .
H95A H 0.6307 0.4548 0.5427 0.130 Uiso 1 1 calc R . .
H95B H 0.5458 0.3588 0.4956 0.130 Uiso 1 1 calc R . .
C96 C 0.5400(5) 0.4955(4) 0.4806(2) 0.0840(14) Uani 1 1 d . . .
H96A H 0.5980 0.5674 0.4756 0.101 Uiso 1 1 calc R . .
H96B H 0.5010 0.4657 0.4383 0.101 Uiso 1 1 calc R . .
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'
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
N1 Ge1 C1 108.39(8) .
N1 Ge1 Ge2 96.33(6) .
C1 Ge1 Ge2 120.92(6) .
N2 Ge2 C31 109.21(8) .
N2 Ge2 Ge1 96.94(6) .
C31 Ge2 Ge1 119.68(6) .
C67 N1 Ge1 137.08(16) .
C74 N2 Ge2 136.35(15) .
C6 C1 C2 119.15(19) .
C6 C1 Ge1 115.51(16) .
C2 C1 Ge1 125.05(15) .
C3 C2 C1 119.3(2) .
C3 C2 C13 116.8(2) .
C1 C2 C13 123.88(19) .
C4 C3 C2 121.1(2) .
C5 C4 C3 119.9(2) .
C4 C5 C6 120.3(2) .
C5 C6 C1 120.1(2) .
C5 C6 C7 116.84(19) .
C1 C6 C7 122.79(19) .
C8 C7 C12 120.5(2) .
C8 C7 C6 120.98(19) .
C12 C7 C6 118.2(2) .
C7 C8 C9 118.8(2) .
C7 C8 C19 121.9(2) .
C9 C8 C19 119.3(2) .
C10 C9 C8 120.7(2) .
C11 C10 C9 120.1(2) .
C10 C11 C12 121.1(2) .
C11 C12 C7 118.7(2) .
C11 C12 C22 119.5(2) .
C7 C12 C22 121.7(2) .
C14 C13 C18 120.2(2) .
C14 C13 C2 120.5(2) .
C18 C13 C2 119.0(2) .
C15 C14 C13 118.8(2) .
C15 C14 C25 118.9(2) .
C13 C14 C25 122.2(2) .
C16 C15 C14 121.2(3) .
C15 C16 C17 119.9(2) .
C16 C17 C18 121.6(3) .
C17 C18 C13 118.2(2) .
C17 C18 C28 120.6(2) .
C13 C18 C28 121.2(2) .
C8 C19 C21 111.3(2) .
C8 C19 C20 110.7(2) .
C21 C19 C20 110.8(2) .
C12 C22 C24 111.0(2) .
C12 C22 C23 112.2(2) .
C24 C22 C23 110.3(2) .
C14 C25 C27 113.5(3) .
C14 C25 C26 111.2(3) .
C27 C25 C26 108.1(3) .
C18 C28 C30 114.1(2) .
C18 C28 C29 111.6(2) .
C30 C28 C29 109.1(2) .
C32 C31 C36 119.36(19) .
C32 C31 Ge2 115.70(15) .
C36 C31 Ge2 124.48(16) .
C33 C32 C31 119.5(2) .
C33 C32 C43 116.34(19) .
C31 C32 C43 124.01(19) .
C34 C33 C32 120.7(2) .
C33 C34 C35 119.5(2) .
C34 C35 C36 121.4(2) .
C35 C36 C31 119.0(2) .
C35 C36 C37 117.8(2) .
C31 C36 C37 122.6(2) .
C42 C37 C38 120.2(2) .
C42 C37 C36 122.9(2) .
C38 C37 C36 116.70(19) .
C39 C38 C37 118.6(2) .
C39 C38 C49 119.5(2) .
C37 C38 C49 121.8(2) .
C40 C39 C38 121.5(2) .
C39 C40 C41 119.8(2) .
C40 C41 C42 121.1(2) .
C41 C42 C37 118.8(2) .
C41 C42 C52 119.3(2) .
C37 C42 C52 121.8(2) .
C48 C43 C44 120.1(2) .
C48 C43 C32 119.65(19) .
C44 C43 C32 119.87(19) .
C45 C44 C43 118.3(2) .
C45 C44 C55 119.7(2) .
C43 C44 C55 122.0(2) .
C46 C45 C44 121.5(2) .
C47 C46 C45 120.2(2) .
C46 C47 C48 120.6(2) .
C47 C48 C43 119.3(2) .
C47 C48 C58 119.2(2) .
C43 C48 C58 121.5(2) .
C38 C49 C50 110.6(2) .
C38 C49 C51 113.1(2) .
C50 C49 C51 110.5(2) .
C53 C52 C42 112.9(4) .
C53 C52 C54 109.7(3) .
C42 C52 C54 109.8(3) .
C57 C55 C44 110.4(2) .
C57 C55 C56 110.7(2) .
C44 C55 C56 113.1(2) .
C48 C58 C60 111.0(2) .
C48 C58 C59 112.4(2) .
C60 C58 C59 110.2(2) .
N1 C67 C68 120.79(19) .
N1 C67 C74 119.28(19) .
C68 C67 C74 119.91(18) .
C73 C68 C69 118.8(2) .
C73 C68 C67 121.6(2) .
C69 C68 C67 119.6(2) .
C70 C69 C68 120.6(2) .
C71 C70 C69 120.1(2) .
C70 C71 C72 120.1(2) .
C71 C72 C73 120.0(2) .
C72 C73 C68 120.4(2) .
N2 C74 C75 120.4(2) .
N2 C74 C67 119.58(19) .
C75 C74 C67 119.84(19) .
C76 C75 C80 118.7(2) .
C76 C75 C74 119.7(2) .
C80 C75 C74 121.4(2) .
C77 C76 C75 120.8(2) .
C76 C77 C78 119.9(2) .
C79 C78 C77 119.7(2) .
C78 C79 C80 120.3(2) .
C79 C80 C75 120.6(2) .
C86 C81 C82 120.6 .
C86 C81 C87 120.1 .
C82 C81 C87 119.2 .
C81 C82 C83 119.2 .
C82 C83 C84 119.9 .
C85 C84 C83 118.4 .
C86 C85 C84 122.2 .
C85 C86 C81 119.7 .
N3 C87 C81 178.0 .
C89 C88 C93 130.6(12) .
C89 C88 C92 105.0(8) .
C93 C88 C92 113.4(10) .
C88 C89 C90 109.6(8) .
C91 C90 C89 106.1(8) .
C90 C91 C92 101.8(9) .
C88 C92 C91 109.4(8) .
C94 C95 C96 117.8(5) .
C96 C96 C95 120.8(5) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 N1 1.8060(18) .
Ge1 C1 1.982(2) .
Ge1 Ge2 2.4963(4) .
Ge2 N2 1.8009(18) .
Ge2 C31 1.980(2) .
N1 C67 1.280(3) .
N2 C74 1.281(3) .
C1 C6 1.409(3) .
C1 C2 1.412(3) .
C2 C3 1.397(3) .
C2 C13 1.502(3) .
C3 C4 1.388(4) .
C4 C5 1.385(4) .
C5 C6 1.399(3) .
C6 C7 1.504(3) .
C7 C8 1.403(3) .
C7 C12 1.414(3) .
C8 C9 1.405(3) .
C8 C19 1.516(3) .
C9 C10 1.385(3) .
C10 C11 1.383(4) .
C11 C12 1.395(3) .
C12 C22 1.517(4) .
C13 C14 1.403(3) .
C13 C18 1.414(3) .
C14 C15 1.399(3) .
C14 C25 1.511(4) .
C15 C16 1.367(4) .
C16 C17 1.377(4) .
C17 C18 1.392(4) .
C18 C28 1.521(4) .
C19 C21 1.527(4) .
C19 C20 1.540(4) .
C22 C24 1.534(4) .
C22 C23 1.533(4) .
C25 C27 1.515(5) .
C25 C26 1.523(6) .
C28 C30 1.530(4) .
C28 C29 1.533(4) .
C31 C32 1.411(3) .
C31 C36 1.417(3) .
C32 C33 1.402(3) .
C32 C43 1.507(3) .
C33 C34 1.386(3) .
C34 C35 1.389(3) .
C35 C36 1.394(3) .
C36 C37 1.503(3) .
C37 C42 1.404(3) .
C37 C38 1.414(3) .
C38 C39 1.393(3) .
C38 C49 1.524(3) .
C39 C40 1.376(4) .
C40 C41 1.380(4) .
C41 C42 1.400(4) .
C42 C52 1.512(4) .
C43 C48 1.406(3) .
C43 C44 1.422(3) .
C44 C45 1.397(3) .
C44 C55 1.524(3) .
C45 C46 1.384(4) .
C46 C47 1.379(4) .
C47 C48 1.404(3) .
C48 C58 1.517(3) .
C49 C50 1.524(4) .
C49 C51 1.528(4) .
C52 C53 1.531(5) .
C52 C54 1.537(6) .
C55 C57 1.525(4) .
C55 C56 1.531(4) .
C58 C60 1.531(3) .
C58 C59 1.532(4) .
C67 C68 1.497(3) .
C67 C74 1.517(3) .
C68 C73 1.393(3) .
C68 C69 1.397(3) .
C69 C70 1.387(3) .
C70 C71 1.381(4) .
C71 C72 1.386(4) .
C72 C73 1.391(3) .
C74 C75 1.498(3) .
C75 C76 1.393(3) .
C75 C80 1.396(3) .
C76 C77 1.391(4) .
C77 C78 1.395(4) .
C78 C79 1.381(4) .
C79 C80 1.389(3) .
N3 C87 1.1549 .
C81 C86 1.3537 .
C81 C82 1.3750 .
C81 C87 1.4457 .
C82 C83 1.3778 .
C83 C84 1.3925 .
C84 C85 1.3553 .
C85 C86 1.3517 .
C88 C89 1.474(9) .
C88 C93 1.491(9) .
C88 C92 1.522(9) .
C89 C90 1.556(9) .
C90 C91 1.524(9) .
C91 C92 1.556(9) .
C94 C95 1.425(7) .
C95 C96 1.485(7) .
C96 C96 1.396(9) 2_666
