#------------------------------------------------------------------------------
#$Date: 2022-08-09 01:08:12 +0300 (Tue, 09 Aug 2022) $
#$Revision: 277154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/04/7130495.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_7130495
loop_
_publ_author_name
'Bücker, Anna'
'Wölper, Christoph'
'Haberhauer, Gebhard'
'Schulz, Stephan'
_publ_section_title
;
 Structurally characterised intermediate of the oxidative addition of a
 heteroleptic germylene to gallanediyle
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03561H
_journal_year                    2022
_chemical_formula_sum            'C76 H79 B F24 Ga Ge N3 Si'
_chemical_formula_weight         1671.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-03-18 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                100.150(4)
_cell_angle_beta                 106.824(4)
_cell_angle_gamma                93.386(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5504(12)
_cell_length_b                   16.4542(16)
_cell_length_c                   20.1733(19)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      80.06
_cell_measurement_theta_min      2.75
_cell_volume                     3898.3(7)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            208405
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.798
_diffrn_reflns_theta_min         2.336
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.164
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         16862
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0482P)²+3.2487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15283
_reflns_number_total             16862
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03561h2.cif
_cod_data_source_block           ab_230m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7130495
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.742
loop_
_space_group_symop_operation_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_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 0.02216(2) 0.15871(2) 0.73758(2) 0.02786(6) Uani 1 1 d . . . . .
Ga1 Ga 0.13291(2) 0.30535(2) 0.79254(2) 0.01953(5) Uani 1 1 d . . . . .
Si1 Si -0.02653(4) 0.15320(3) 0.89154(2) 0.02582(10) Uani 1 1 d . . . . .
N1 N 0.26477(11) 0.37504(8) 0.85353(7) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.10569(11) 0.36753(8) 0.71823(7) 0.0193(3) Uani 1 1 d . . . . .
N3 N -0.03180(12) 0.11876(9) 0.80140(7) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.30961(13) 0.44270(10) 0.83740(9) 0.0211(3) Uani 1 1 d . . . . .
C2 C 0.26339(13) 0.47108(10) 0.77545(9) 0.0220(3) Uani 1 1 d . . . . .
H2 H 0.302503 0.519797 0.770572 0.026 Uiso 1 1 calc R U . . .
C3 C 0.16715(13) 0.43755(10) 0.71944(9) 0.0206(3) Uani 1 1 d . . . . .
C4 C 0.41645(14) 0.48978(11) 0.88910(10) 0.0271(3) Uani 1 1 d . . . . .
H4A H 0.474575 0.452223 0.897104 0.041 Uiso 1 1 calc R U . . .
H4B H 0.403158 0.512153 0.933983 0.041 Uiso 1 1 calc R U . . .
H4C H 0.441122 0.535600 0.869844 0.041 Uiso 1 1 calc R U . . .
C5 C 0.13132(15) 0.48265(11) 0.65928(9) 0.0260(3) Uani 1 1 d . . . . .
H5A H 0.107195 0.442288 0.614321 0.039 Uiso 1 1 calc R U . . .
H5B H 0.194451 0.521196 0.660043 0.039 Uiso 1 1 calc R U . . .
H5C H 0.068995 0.513830 0.664321 0.039 Uiso 1 1 calc R U . . .
C6 C 0.31585(13) 0.35480(10) 0.92199(9) 0.0209(3) Uani 1 1 d . . . . .
C7 C 0.28768(13) 0.39614(10) 0.98073(9) 0.0219(3) Uani 1 1 d . . . . .
C8 C 0.33209(14) 0.37225(11) 1.04522(9) 0.0259(3) Uani 1 1 d . . . . .
H8 H 0.314337 0.399195 1.085699 0.031 Uiso 1 1 calc R U . . .
C9 C 0.40156(15) 0.30996(12) 1.05122(10) 0.0292(4) Uani 1 1 d . . . . .
H9 H 0.429973 0.293814 1.095399 0.035 Uiso 1 1 calc R U . . .
C10 C 0.42972(14) 0.27116(11) 0.99311(10) 0.0288(4) Uani 1 1 d . . . . .
H10 H 0.478450 0.229080 0.998046 0.035 Uiso 1 1 calc R U . . .
C11 C 0.38781(14) 0.29272(10) 0.92716(9) 0.0242(3) Uani 1 1 d . . . . .
C12 C 0.20728(14) 0.46180(11) 0.97370(9) 0.0257(3) Uani 1 1 d . . . . .
H12 H 0.208300 0.484604 0.931071 0.031 Uiso 1 1 calc R U . . .
C13 C 0.23920(19) 0.53431(14) 1.03677(12) 0.0425(5) Uani 1 1 d . . . . .
H13A H 0.317064 0.557411 1.045939 0.064 Uiso 1 1 calc R U . . .
H13B H 0.231373 0.514826 1.078497 0.064 Uiso 1 1 calc R U . . .
H13C H 0.189712 0.577385 1.026473 0.064 Uiso 1 1 calc R U . . .
C14 C 0.08837(16) 0.42170(13) 0.96068(12) 0.0385(5) Uani 1 1 d . . . . .
H14A H 0.035960 0.463358 0.952437 0.058 Uiso 1 1 calc R U . . .
H14B H 0.084337 0.399745 1.002115 0.058 Uiso 1 1 calc R U . . .
H14C H 0.068441 0.376226 0.919134 0.058 Uiso 1 1 calc R U . . .
C15 C 0.41953(15) 0.24878(11) 0.86377(10) 0.0297(4) Uani 1 1 d . . . . .
H15 H 0.393993 0.280181 0.824939 0.036 Uiso 1 1 calc R U . . .
C16 C 0.54598(18) 0.24816(16) 0.88025(15) 0.0489(6) Uani 1 1 d . . . . .
H16A H 0.563506 0.225484 0.836841 0.073 Uiso 1 1 calc R U . . .
H16B H 0.572368 0.213549 0.915217 0.073 Uiso 1 1 calc R U . . .
H16C H 0.583292 0.305051 0.899265 0.073 Uiso 1 1 calc R U . . .
C17 C 0.35961(18) 0.16027(13) 0.83696(13) 0.0415(5) Uani 1 1 d . . . . .
H17A H 0.278381 0.161980 0.824167 0.062 Uiso 1 1 calc R U . . .
H17B H 0.382630 0.128118 0.874207 0.062 Uiso 1 1 calc R U . . .
H17C H 0.379415 0.133954 0.795313 0.062 Uiso 1 1 calc R U . . .
C18 C 0.00380(13) 0.33788(10) 0.66009(8) 0.0199(3) Uani 1 1 d . . . . .
C19 C -0.09407(14) 0.37291(10) 0.66283(9) 0.0225(3) Uani 1 1 d . . . . .
C20 C -0.19206(14) 0.34267(11) 0.60723(9) 0.0263(3) Uani 1 1 d . . . . .
H20 H -0.259901 0.365089 0.607808 0.032 Uiso 1 1 calc R U . . .
C21 C -0.19173(15) 0.28046(11) 0.55127(10) 0.0284(4) Uani 1 1 d . . . . .
H21 H -0.258718 0.261545 0.513309 0.034 Uiso 1 1 calc R U . . .
C22 C -0.09428(15) 0.24574(10) 0.55042(9) 0.0264(3) Uani 1 1 d . . . . .
H22 H -0.095638 0.202566 0.512006 0.032 Uiso 1 1 calc R U . . .
C23 C 0.00612(14) 0.27283(10) 0.60488(9) 0.0224(3) Uani 1 1 d . . . . .
C24 C -0.09537(15) 0.43861(12) 0.72610(9) 0.0286(4) Uani 1 1 d . . . . .
H24 H -0.017015 0.466314 0.749472 0.034 Uiso 1 1 calc R U . . .
C25 C -0.17022(17) 0.50604(12) 0.70650(10) 0.0327(4) Uani 1 1 d . . . . .
H25A H -0.147477 0.532143 0.671883 0.049 Uiso 1 1 calc R U . . .
H25B H -0.162789 0.548149 0.748999 0.049 Uiso 1 1 calc R U . . .
H25C H -0.248428 0.481095 0.686054 0.049 Uiso 1 1 calc R U . . .
C26 C -0.12989(19) 0.39542(16) 0.77930(11) 0.0432(5) Uani 1 1 d . . . . .
H26A H -0.204734 0.364681 0.756794 0.065 Uiso 1 1 calc R U . . .
H26B H -0.131027 0.437194 0.820164 0.065 Uiso 1 1 calc R U . . .
H26C H -0.075993 0.356752 0.794989 0.065 Uiso 1 1 calc R U . . .
C27 C 0.11213(15) 0.23286(11) 0.60507(9) 0.0259(3) Uani 1 1 d . . . . .
H27 H 0.149541 0.227456 0.654839 0.031 Uiso 1 1 calc R U . . .
C28 C 0.19604(16) 0.28614(13) 0.58360(11) 0.0328(4) Uani 1 1 d . . . . .
H28A H 0.261471 0.256621 0.583123 0.049 Uiso 1 1 calc R U . . .
H28B H 0.219881 0.339129 0.617629 0.049 Uiso 1 1 calc R U . . .
H28C H 0.160358 0.296695 0.536328 0.049 Uiso 1 1 calc R U . . .
C29 C 0.08877(18) 0.14522(12) 0.55939(11) 0.0357(4) Uani 1 1 d . . . . .
H29A H 0.056494 0.148199 0.509573 0.054 Uiso 1 1 calc R U . . .
H29B H 0.035854 0.111215 0.573655 0.054 Uiso 1 1 calc R U . . .
H29C H 0.158984 0.120095 0.565669 0.054 Uiso 1 1 calc R U . . .
C30 C -0.08550(15) 0.03425(10) 0.76728(9) 0.0246(3) Uani 1 1 d . . . . .
C31 C -0.01952(15) -0.03181(11) 0.77164(9) 0.0265(3) Uani 1 1 d . . . . .
C32 C -0.07230(17) -0.11201(11) 0.73841(10) 0.0332(4) Uani 1 1 d . . . . .
H32 H -0.029330 -0.157648 0.740504 0.040 Uiso 1 1 calc R U . . .
C33 C -0.18582(18) -0.12611(12) 0.70258(11) 0.0367(4) Uani 1 1 d . . . . .
H33 H -0.220184 -0.181076 0.680615 0.044 Uiso 1 1 calc R U . . .
C34 C -0.24899(17) -0.06066(12) 0.69871(10) 0.0349(4) Uani 1 1 d . . . . .
H34 H -0.326914 -0.070996 0.673963 0.042 Uiso 1 1 calc R U . . .
C35 C -0.20059(16) 0.02090(11) 0.73057(9) 0.0290(4) Uani 1 1 d . . . . .
C36 C 0.10629(16) -0.01953(11) 0.80854(10) 0.0305(4) Uani 1 1 d . . . . .
H36 H 0.127280 0.039337 0.835104 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1694(2) -0.03318(15) 0.75356(13) 0.0463(5) Uani 1 1 d . . . . .
H37A H 0.149110 -0.090296 0.726200 0.069 Uiso 1 1 calc R U . . .
H37B H 0.250333 -0.023789 0.777658 0.069 Uiso 1 1 calc R U . . .
H37C H 0.149214 0.005837 0.721676 0.069 Uiso 1 1 calc R U . . .
C38 C 0.1428(2) -0.07632(15) 0.86131(14) 0.0477(5) Uani 1 1 d . . . . .
H38A H 0.126435 -0.134441 0.836107 0.072 Uiso 1 1 calc R U . . .
H38B H 0.101885 -0.067515 0.896156 0.072 Uiso 1 1 calc R U . . .
H38C H 0.223456 -0.063408 0.885519 0.072 Uiso 1 1 calc R U . . .
C39 C -0.27302(17) 0.09143(13) 0.72168(11) 0.0376(4) Uani 1 1 d . . . . .
H39 H -0.230051 0.142634 0.755702 0.045 Uiso 1 1 calc R U . . .
C40 C -0.2959(3) 0.1081(2) 0.64676(16) 0.0673(8) Uani 1 1 d . . . . .
H40A H -0.340022 0.059310 0.612436 0.101 Uiso 1 1 calc R U . . .
H40B H -0.224619 0.119368 0.637447 0.101 Uiso 1 1 calc R U . . .
H40C H -0.337780 0.156347 0.642465 0.101 Uiso 1 1 calc R U . . .
C41 C -0.3824(2) 0.07454(19) 0.73769(18) 0.0625(7) Uani 1 1 d . . . . .
H41A H -0.423258 0.123416 0.734940 0.094 Uiso 1 1 calc R U . . .
H41B H -0.366356 0.062777 0.785349 0.094 Uiso 1 1 calc R U . . .
H41C H -0.428180 0.026551 0.703117 0.094 Uiso 1 1 calc R U . . .
C42 C 0.12146(16) 0.19069(12) 0.94403(10) 0.0319(4) Uani 1 1 d . . . . .
H42A H 0.165815 0.143606 0.945455 0.048 Uiso 1 1 calc R U . . .
H42B H 0.124967 0.216883 0.992289 0.048 Uiso 1 1 calc R U . . .
H42C H 0.151712 0.231365 0.922066 0.048 Uiso 1 1 calc R U . . .
C43 C -0.12007(17) 0.23528(13) 0.89959(11) 0.0364(4) Uani 1 1 d . . . . .
H43A H -0.104358 0.278711 0.875007 0.055 Uiso 1 1 calc R U . . .
H43B H -0.106813 0.259576 0.949662 0.055 Uiso 1 1 calc R U . . .
H43C H -0.198407 0.210861 0.878348 0.055 Uiso 1 1 calc R U . . .
C44 C -0.0775(2) 0.06351(14) 0.92335(11) 0.0453(5) Uani 1 1 d . . . . .
H44A H -0.153818 0.041618 0.893334 0.068 Uiso 1 1 calc R U . . .
H44B H -0.077551 0.081758 0.972282 0.068 Uiso 1 1 calc R U . . .
H44C H -0.028000 0.019884 0.921202 0.068 Uiso 1 1 calc R U . . .
F11_1 F 0.65992(10) 0.78118(9) 0.53612(7) 0.0449(3) Uani 1 1 d . . . . .
F12_1 F 0.58459(14) 0.87292(9) 0.48035(9) 0.0599(4) Uani 1 1 d . . . . .
F13_1 F 0.51104(12) 0.74658(9) 0.44854(7) 0.0480(3) Uani 1 1 d . . . . .
F14_1 F 0.27069(13) 0.99597(9) 0.52951(8) 0.0561(4) Uani 1 1 d . . . . .
F15_1 F 0.18310(10) 0.94219(7) 0.58976(7) 0.0384(3) Uani 1 1 d . . . . .
F16_1 F 0.32582(12) 1.03106(8) 0.64309(9) 0.0592(4) Uani 1 1 d . . . . .
F21_1 F 0.86030(9) 0.72222(7) 0.78516(6) 0.0327(2) Uani 1 1 d . . . . .
F22_1 F 0.84959(9) 0.68715(8) 0.88059(7) 0.0380(3) Uani 1 1 d . . . . .
F23_1 F 0.92630(9) 0.80920(8) 0.88505(7) 0.0405(3) Uani 1 1 d . . . . .
F24_1 F 0.6776(3) 0.9757(3) 0.9780(2) 0.084(3) Uani 0.607(14) 1 d . . P A 1
F25_1 F 0.5609(7) 1.0097(2) 0.8935(2) 0.101(4) Uani 0.607(14) 1 d . . P A 1
F26_1 F 0.5107(4) 0.9278(2) 0.9486(3) 0.079(3) Uani 0.607(14) 1 d . . P A 1
F24'_1 F 0.6076(12) 0.9367(4) 0.9853(3) 0.102(6) Uani 0.393(14) 1 d . . P A 2
F25'_1 F 0.6638(7) 1.0157(3) 0.9317(6) 0.095(5) Uani 0.393(14) 1 d . . P A 2
F26'_1 F 0.4950(5) 0.9736(6) 0.9048(5) 0.100(6) Uani 0.393(14) 1 d . . P A 2
F31_1 F 0.32961(17) 0.39399(8) 0.46841(7) 0.0677(5) Uani 1 1 d . . . . .
F32_1 F 0.37166(10) 0.51584(8) 0.45245(6) 0.0392(3) Uani 1 1 d . . . . .
F33_1 F 0.21646(10) 0.48579(9) 0.47061(6) 0.0458(3) Uani 1 1 d . . . . .
F34_1 F 0.58829(9) 0.37134(7) 0.69680(6) 0.0337(2) Uani 1 1 d . . . . .
F35_1 F 0.45382(11) 0.37362(8) 0.74108(8) 0.0473(3) Uani 1 1 d . . . . .
F36_1 F 0.60125(13) 0.46147(8) 0.79046(6) 0.0483(3) Uani 1 1 d . . . . .
F41_1 F -0.09802(8) 0.68543(7) 0.64228(6) 0.0347(2) Uani 1 1 d . . . . .
F42_1 F -0.00910(9) 0.76670(7) 0.59871(6) 0.0364(3) Uani 1 1 d . . . . .
F43_1 F -0.01396(10) 0.63474(8) 0.56807(6) 0.0402(3) Uani 1 1 d . . . . .
C48_1 C 0.1916(5) 0.6729(3) 0.8692(5) 0.0289(14) Uani 0.696(19) 1 d D U P B 3
F44_1 F 0.2882(4) 0.6560(5) 0.9108(5) 0.0483(14) Uani 0.696(19) 1 d D . P B 3
F45_1 F 0.1164(4) 0.6087(2) 0.8646(2) 0.0489(10) Uani 0.696(19) 1 d D . P B 3
F46_1 F 0.1621(5) 0.7368(3) 0.9077(3) 0.0569(14) Uani 0.696(19) 1 d D . P B 3
C48'_1 C 0.2027(12) 0.6867(10) 0.8809(10) 0.032(3) Uani 0.304(19) 1 d D U P B 4
F44'_1 F 0.2805(11) 0.6415(8) 0.9080(11) 0.038(3) Uani 0.304(19) 1 d D . P B 4
F45'_1 F 0.1065(6) 0.653(2) 0.8810(8) 0.101(8) Uani 0.304(19) 1 d D . P B 4
F46'_1 F 0.227(3) 0.7599(8) 0.9221(5) 0.089(6) Uani 0.304(19) 1 d D . P B 4
C11_1 C 0.42044(13) 0.77854(10) 0.64431(8) 0.0197(3) Uani 1 1 d . . . . .
C12_1 C 0.48901(13) 0.76922(10) 0.60003(9) 0.0209(3) Uani 1 1 d . . . . .
H12_1 H 0.534493 0.725018 0.601477 0.025 Uiso 1 1 calc R U . . .
C13_1 C 0.49248(14) 0.82266(10) 0.55411(9) 0.0228(3) Uani 1 1 d . . . . .
C14_1 C 0.42735(14) 0.88764(10) 0.54967(9) 0.0240(3) Uani 1 1 d . . . . .
H14_1 H 0.429143 0.923623 0.517894 0.029 Uiso 1 1 calc R U . . .
C15_1 C 0.35948(14) 0.89852(10) 0.59303(9) 0.0238(3) Uani 1 1 d . . . . .
C16_1 C 0.35736(13) 0.84576(10) 0.63978(9) 0.0219(3) Uani 1 1 d . . . . .
H16_1 H 0.311354 0.855859 0.669683 0.026 Uiso 1 1 calc R U . . .
C17_1 C 0.56244(16) 0.80668(11) 0.50544(10) 0.0293(4) Uani 1 1 d . . . . .
C18_1 C 0.28585(16) 0.96701(11) 0.58883(10) 0.0300(4) Uani 1 1 d . . . . .
C21_1 C 0.52936(13) 0.76236(10) 0.77005(8) 0.0203(3) Uani 1 1 d . . . . .
C22_1 C 0.63738(13) 0.73950(10) 0.78078(8) 0.0214(3) Uani 1 1 d . . . . .
H22_1 H 0.649016 0.692787 0.749659 0.026 Uiso 1 1 calc R U . . .
C23_1 C 0.72915(14) 0.78311(11) 0.83586(9) 0.0230(3) Uani 1 1 d . . . . .
C24_1 C 0.71665(14) 0.85207(11) 0.88214(9) 0.0254(3) Uani 1 1 d . . . . .
H24_1 H 0.779077 0.881882 0.919360 0.030 Uiso 1 1 calc R U . . .
C25_1 C 0.61018(15) 0.87626(11) 0.87245(9) 0.0254(3) Uani 1 1 d . . . . .
C26_1 C 0.51887(14) 0.83239(10) 0.81767(9) 0.0232(3) Uani 1 1 d . . . . .
H26_1 H 0.446972 0.850562 0.812391 0.028 Uiso 1 1 calc R U . . .
C27_1 C 0.84108(14) 0.75145(12) 0.84671(10) 0.0277(4) Uani 1 1 d . . . . .
C28_1 C 0.59236(17) 0.94909(12) 0.92249(11) 0.0350(4) Uani 1 1 d . . . . .
C31_1 C 0.43221(13) 0.62175(10) 0.66897(9) 0.0199(3) Uani 1 1 d . . . . .
C32_1 C 0.38138(13) 0.58788(10) 0.59710(9) 0.0218(3) Uani 1 1 d . . . . .
H32_1 H 0.346871 0.623310 0.566828 0.026 Uiso 1 1 calc R U . . .
C33_1 C 0.37942(14) 0.50435(10) 0.56825(9) 0.0239(3) Uani 1 1 d . . . . .
C34_1 C 0.42859(14) 0.45033(10) 0.61042(9) 0.0240(3) Uani 1 1 d . . . . .
H34_1 H 0.427953 0.393317 0.590879 0.029 Uiso 1 1 calc R U . . .
C35_1 C 0.47891(14) 0.48218(10) 0.68226(9) 0.0223(3) Uani 1 1 d . . . . .
C36_1 C 0.48048(13) 0.56586(10) 0.71095(9) 0.0212(3) Uani 1 1 d . . . . .
H36_1 H 0.515122 0.585666 0.760234 0.025 Uiso 1 1 calc R U . . .
C37_1 C 0.32462(17) 0.47429(11) 0.49047(10) 0.0313(4) Uani 1 1 d . . . . .
C38_1 C 0.53041(16) 0.42326(11) 0.72760(10) 0.0279(4) Uani 1 1 d . . . . .
C41_1 C 0.30482(13) 0.71324(10) 0.72147(9) 0.0204(3) Uani 1 1 d . . . . .
C42_1 C 0.20195(13) 0.71015(10) 0.66940(9) 0.0207(3) Uani 1 1 d . . . . .
H42_1 H 0.201695 0.716388 0.623427 0.025 Uiso 1 1 calc R U . . .
C43_1 C 0.10003(13) 0.69822(10) 0.68288(9) 0.0217(3) Uani 1 1 d . . . . .
C44_1 C 0.09632(14) 0.68718(10) 0.74872(9) 0.0239(3) Uani 1 1 d . . . . .
H44_1 H 0.026757 0.678846 0.757829 0.029 Uiso 1 1 calc R U . . .
C45_1 C 0.19748(14) 0.68865(11) 0.80125(9) 0.0249(3) Uani 1 1 d . . . . .
C46_1 C 0.29942(14) 0.70213(10) 0.78785(9) 0.0229(3) Uani 1 1 d . . . . .
H46_1 H 0.367211 0.703837 0.824778 0.028 Uiso 1 1 calc R U . . .
C47_1 C -0.00521(14) 0.69609(11) 0.62352(10) 0.0261(3) Uani 1 1 d . . . . .
B1_1 B 0.42277(15) 0.71871(11) 0.70177(9) 0.0196(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ge1 Ga1 110.71(4) . . ?
N1 Ga1 N2 96.13(6) . . ?
N1 Ga1 Ge1 150.43(4) . . ?
N2 Ga1 Ge1 106.83(4) . . ?
N3 Si1 C42 108.12(8) . . ?
N3 Si1 C43 110.88(9) . . ?
C42 Si1 C43 111.76(9) . . ?
N3 Si1 C44 108.39(8) . . ?
C42 Si1 C44 109.93(11) . . ?
C43 Si1 C44 107.72(11) . . ?
C1 N1 C6 118.86(13) . . ?
C1 N1 Ga1 123.87(11) . . ?
C6 N1 Ga1 117.23(10) . . ?
C3 N2 C18 119.47(13) . . ?
C3 N2 Ga1 125.38(11) . . ?
C18 N2 Ga1 114.92(10) . . ?
C30 N3 Si1 116.65(11) . . ?
C30 N3 Ge1 106.48(10) . . ?
Si1 N3 Ge1 136.71(8) . . ?
N1 C1 C2 123.78(14) . . ?
N1 C1 C4 118.18(15) . . ?
C2 C1 C4 118.04(14) . . ?
C1 C2 C3 128.68(15) . . ?
N2 C3 C2 122.10(15) . . ?
N2 C3 C5 119.46(15) . . ?
C2 C3 C5 118.44(14) . . ?
C11 C6 C7 122.07(15) . . ?
C11 C6 N1 119.29(15) . . ?
C7 C6 N1 118.58(14) . . ?
C8 C7 C6 117.80(16) . . ?
C8 C7 C12 120.83(16) . . ?
C6 C7 C12 121.30(15) . . ?
C9 C8 C7 121.09(17) . . ?
C10 C9 C8 120.14(17) . . ?
C9 C10 C11 121.22(17) . . ?
C10 C11 C6 117.65(16) . . ?
C10 C11 C15 120.28(16) . . ?
C6 C11 C15 122.06(16) . . ?
C7 C12 C13 113.61(15) . . ?
C7 C12 C14 109.72(15) . . ?
C13 C12 C14 110.56(16) . . ?
C11 C15 C16 112.02(17) . . ?
C11 C15 C17 111.00(16) . . ?
C16 C15 C17 110.51(17) . . ?
C19 C18 C23 122.71(15) . . ?
C19 C18 N2 118.24(14) . . ?
C23 C18 N2 118.99(14) . . ?
C20 C19 C18 117.67(15) . . ?
C20 C19 C24 120.99(15) . . ?
C18 C19 C24 121.26(15) . . ?
C21 C20 C19 120.94(16) . . ?
C22 C21 C20 120.28(16) . . ?
C21 C22 C23 121.40(16) . . ?
C22 C23 C18 116.96(15) . . ?
C22 C23 C27 121.36(15) . . ?
C18 C23 C27 121.67(15) . . ?
C19 C24 C25 113.86(15) . . ?
C19 C24 C26 108.89(16) . . ?
C25 C24 C26 110.89(16) . . ?
C23 C27 C29 112.97(15) . . ?
C23 C27 C28 113.00(15) . . ?
C29 C27 C28 109.74(15) . . ?
C35 C30 C31 121.46(16) . . ?
C35 C30 N3 119.79(16) . . ?
C31 C30 N3 118.75(15) . . ?
C32 C31 C30 117.86(17) . . ?
C32 C31 C36 119.07(17) . . ?
C30 C31 C36 123.04(15) . . ?
C33 C32 C31 121.26(19) . . ?
C34 C33 C32 120.05(17) . . ?
C33 C34 C35 121.18(18) . . ?
C34 C35 C30 118.17(18) . . ?
C34 C35 C39 119.05(17) . . ?
C30 C35 C39 122.73(16) . . ?
C31 C36 C38 112.98(16) . . ?
C31 C36 C37 109.97(17) . . ?
C38 C36 C37 109.86(19) . . ?
C35 C39 C41 112.6(2) . . ?
C35 C39 C40 109.86(19) . . ?
C41 C39 C40 110.5(2) . . ?
F46_1 C48_1 F44_1 105.4(6) . . ?
F46_1 C48_1 F45_1 104.0(5) . . ?
F44_1 C48_1 F45_1 104.7(6) . . ?
F46_1 C48_1 C45_1 113.1(5) . . ?
F44_1 C48_1 C45_1 114.0(6) . . ?
F45_1 C48_1 C45_1 114.7(5) . . ?
F46'_1 C48'_1 F45'_1 109.8(11) . . ?
F46'_1 C48'_1 F44'_1 106.7(11) . . ?
F45'_1 C48'_1 F44'_1 108.3(12) . . ?
F46'_1 C48'_1 C45_1 113.3(11) . . ?
F45'_1 C48'_1 C45_1 108.6(11) . . ?
F44'_1 C48'_1 C45_1 110.1(14) . . ?
C16_1 C11_1 C12_1 115.41(15) . . ?
C16_1 C11_1 B1_1 122.70(14) . . ?
C12_1 C11_1 B1_1 121.71(14) . . ?
C13_1 C12_1 C11_1 122.15(15) . . ?
C14_1 C13_1 C12_1 121.19(15) . . ?
C14_1 C13_1 C17_1 119.12(15) . . ?
C12_1 C13_1 C17_1 119.58(16) . . ?
C13_1 C14_1 C15_1 117.84(15) . . ?
C14_1 C15_1 C16_1 120.93(16) . . ?
C14_1 C15_1 C18_1 119.57(16) . . ?
C16_1 C15_1 C18_1 119.49(15) . . ?
C15_1 C16_1 C11_1 122.46(15) . . ?
F12_1 C17_1 F11_1 107.44(16) . . ?
F12_1 C17_1 F13_1 105.88(16) . . ?
F11_1 C17_1 F13_1 105.71(16) . . ?
F12_1 C17_1 C13_1 112.97(15) . . ?
F11_1 C17_1 C13_1 112.57(15) . . ?
F13_1 C17_1 C13_1 111.76(15) . . ?
F16_1 C18_1 F14_1 107.75(17) . . ?
F16_1 C18_1 F15_1 105.76(16) . . ?
F14_1 C18_1 F15_1 105.42(16) . . ?
F16_1 C18_1 C15_1 112.37(16) . . ?
F14_1 C18_1 C15_1 112.79(16) . . ?
F15_1 C18_1 C15_1 112.23(14) . . ?
C22_1 C21_1 C26_1 115.68(15) . . ?
C22_1 C21_1 B1_1 123.34(14) . . ?
C26_1 C21_1 B1_1 120.62(14) . . ?
C21_1 C22_1 C23_1 122.15(15) . . ?
C24_1 C23_1 C22_1 121.07(16) . . ?
C24_1 C23_1 C27_1 119.92(15) . . ?
C22_1 C23_1 C27_1 118.93(15) . . ?
C23_1 C24_1 C25_1 117.90(15) . . ?
C24_1 C25_1 C26_1 120.83(16) . . ?
C24_1 C25_1 C28_1 119.64(16) . . ?
C26_1 C25_1 C28_1 119.50(16) . . ?
C25_1 C26_1 C21_1 122.36(16) . . ?
F23_1 C27_1 F21_1 107.44(14) . . ?
F23_1 C27_1 F22_1 106.32(15) . . ?
F21_1 C27_1 F22_1 105.28(15) . . ?
F23_1 C27_1 C23_1 113.03(15) . . ?
F21_1 C27_1 C23_1 112.15(15) . . ?
F22_1 C27_1 C23_1 112.10(14) . . ?
F24'_1 C28_1 F26'_1 104.9(6) . . ?
F25_1 C28_1 F24_1 109.1(4) . . ?
F24'_1 C28_1 F25'_1 103.5(6) . . ?
F26'_1 C28_1 F25'_1 105.3(6) . . ?
F25_1 C28_1 F26_1 105.1(4) . . ?
F24_1 C28_1 F26_1 103.9(4) . . ?
F25_1 C28_1 C25_1 113.5(2) . . ?
F24'_1 C28_1 C25_1 113.8(3) . . ?
F26'_1 C28_1 C25_1 115.5(3) . . ?
F24_1 C28_1 C25_1 114.2(2) . . ?
F25'_1 C28_1 C25_1 112.7(3) . . ?
F26_1 C28_1 C25_1 110.31(19) . . ?
C32_1 C31_1 C36_1 115.88(15) . . ?
C32_1 C31_1 B1_1 120.69(14) . . ?
C36_1 C31_1 B1_1 123.13(14) . . ?
C33_1 C32_1 C31_1 122.55(16) . . ?
C34_1 C33_1 C32_1 120.72(16) . . ?
C34_1 C33_1 C37_1 120.70(16) . . ?
C32_1 C33_1 C37_1 118.56(16) . . ?
C33_1 C34_1 C35_1 117.97(15) . . ?
C34_1 C35_1 C36_1 121.10(16) . . ?
C34_1 C35_1 C38_1 117.67(15) . . ?
C36_1 C35_1 C38_1 121.23(15) . . ?
C35_1 C36_1 C31_1 121.77(15) . . ?
F31_1 C37_1 F33_1 106.69(17) . . ?
F31_1 C37_1 F32_1 106.82(17) . . ?
F33_1 C37_1 F32_1 105.39(15) . . ?
F31_1 C37_1 C33_1 113.48(16) . . ?
F33_1 C37_1 C33_1 112.29(16) . . ?
F32_1 C37_1 C33_1 111.65(15) . . ?
F34_1 C38_1 F36_1 106.47(15) . . ?
F34_1 C38_1 F35_1 104.88(14) . . ?
F36_1 C38_1 F35_1 106.47(16) . . ?
F34_1 C38_1 C35_1 112.27(15) . . ?
F36_1 C38_1 C35_1 113.36(15) . . ?
F35_1 C38_1 C35_1 112.77(15) . . ?
C42_1 C41_1 C46_1 116.16(15) . . ?
C42_1 C41_1 B1_1 120.66(14) . . ?
C46_1 C41_1 B1_1 122.81(14) . . ?
C43_1 C42_1 C41_1 122.08(15) . . ?
C44_1 C43_1 C42_1 120.95(15) . . ?
C44_1 C43_1 C47_1 121.22(15) . . ?
C42_1 C43_1 C47_1 117.82(15) . . ?
C43_1 C44_1 C45_1 118.19(15) . . ?
C44_1 C45_1 C46_1 120.63(16) . . ?
C44_1 C45_1 C48_1 117.3(3) . . ?
C46_1 C45_1 C48_1 122.0(3) . . ?
C44_1 C45_1 C48'_1 121.9(5) . . ?
C46_1 C45_1 C48'_1 117.0(6) . . ?
C45_1 C46_1 C41_1 121.97(16) . . ?
F41_1 C47_1 F42_1 106.63(14) . . ?
F41_1 C47_1 F43_1 106.90(14) . . ?
F42_1 C47_1 F43_1 105.96(15) . . ?
F41_1 C47_1 C43_1 112.98(15) . . ?
F42_1 C47_1 C43_1 111.84(14) . . ?
F43_1 C47_1 C43_1 112.08(14) . . ?
C21_1 B1_1 C31_1 114.15(13) . . ?
C21_1 B1_1 C41_1 112.32(13) . . ?
C31_1 B1_1 C41_1 103.51(12) . . ?
C21_1 B1_1 C11_1 103.72(12) . . ?
C31_1 B1_1 C11_1 111.62(13) . . ?
C41_1 B1_1 C11_1 111.78(13) . . ?
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 N3 1.8162(15) . ?
Ge1 Ga1 2.5985(4) . ?
Ga1 N1 1.9149(13) . ?
Ga1 N2 1.9225(14) . ?
Si1 N3 1.7875(15) . ?
Si1 C42 1.857(2) . ?
Si1 C43 1.857(2) . ?
Si1 C44 1.860(2) . ?
N1 C1 1.350(2) . ?
N1 C6 1.450(2) . ?
N2 C3 1.340(2) . ?
N2 C18 1.451(2) . ?
N3 C30 1.465(2) . ?
C1 C2 1.391(2) . ?
C1 C4 1.506(2) . ?
C2 C3 1.397(2) . ?
C3 C5 1.506(2) . ?
C6 C11 1.401(2) . ?
C6 C7 1.407(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.518(2) . ?
C8 C9 1.383(3) . ?
C9 C10 1.382(3) . ?
C10 C11 1.398(3) . ?
C11 C15 1.523(3) . ?
C12 C13 1.522(3) . ?
C12 C14 1.525(3) . ?
C15 C16 1.525(3) . ?
C15 C17 1.529(3) . ?
C18 C19 1.398(2) . ?
C18 C23 1.410(2) . ?
C19 C20 1.397(2) . ?
C19 C24 1.525(2) . ?
C20 C21 1.385(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.398(2) . ?
C23 C27 1.518(2) . ?
C24 C25 1.527(3) . ?
C24 C26 1.532(3) . ?
C27 C29 1.530(3) . ?
C27 C28 1.534(3) . ?
C30 C35 1.403(3) . ?
C30 C31 1.405(3) . ?
C31 C32 1.399(2) . ?
C31 C36 1.522(3) . ?
C32 C33 1.383(3) . ?
C33 C34 1.374(3) . ?
C34 C35 1.399(3) . ?
C35 C39 1.519(3) . ?
C36 C38 1.528(3) . ?
C36 C37 1.533(3) . ?
C39 C41 1.520(3) . ?
C39 C40 1.532(3) . ?
F11_1 C17_1 1.330(2) . ?
F12_1 C17_1 1.327(2) . ?
F13_1 C17_1 1.344(2) . ?
F14_1 C18_1 1.332(2) . ?
F15_1 C18_1 1.336(2) . ?
F16_1 C18_1 1.332(2) . ?
F21_1 C27_1 1.345(2) . ?
F22_1 C27_1 1.351(2) . ?
F23_1 C27_1 1.337(2) . ?
F24_1 C28_1 1.291(3) . ?
F25_1 C28_1 1.269(4) . ?
F26_1 C28_1 1.336(4) . ?
F24'_1 C28_1 1.280(5) . ?
F25'_1 C28_1 1.325(5) . ?
F26'_1 C28_1 1.281(5) . ?
F31_1 C37_1 1.329(2) . ?
F32_1 C37_1 1.343(2) . ?
F33_1 C37_1 1.335(2) . ?
F34_1 C38_1 1.338(2) . ?
F35_1 C38_1 1.342(2) . ?
F36_1 C38_1 1.339(2) . ?
F41_1 C47_1 1.336(2) . ?
F42_1 C47_1 1.342(2) . ?
F43_1 C47_1 1.342(2) . ?
C48_1 F46_1 1.331(6) . ?
C48_1 F44_1 1.336(6) . ?
C48_1 F45_1 1.346(6) . ?
C48_1 C45_1 1.460(10) . ?
C48'_1 F46'_1 1.300(12) . ?
C48'_1 F45'_1 1.302(12) . ?
C48'_1 F44'_1 1.313(12) . ?
C48'_1 C45_1 1.596(18) . ?
C11_1 C16_1 1.398(2) . ?
C11_1 C12_1 1.405(2) . ?
C11_1 B1_1 1.643(2) . ?
C12_1 C13_1 1.393(2) . ?
C13_1 C14_1 1.383(2) . ?
C13_1 C17_1 1.496(2) . ?
C14_1 C15_1 1.385(2) . ?
C15_1 C16_1 1.394(2) . ?
C15_1 C18_1 1.498(2) . ?
C21_1 C22_1 1.395(2) . ?
C21_1 C26_1 1.403(2) . ?
C21_1 B1_1 1.635(2) . ?
C22_1 C23_1 1.399(2) . ?
C23_1 C24_1 1.384(2) . ?
C23_1 C27_1 1.497(2) . ?
C24_1 C25_1 1.386(3) . ?
C25_1 C26_1 1.394(2) . ?
C25_1 C28_1 1.497(2) . ?
C31_1 C32_1 1.399(2) . ?
C31_1 C36_1 1.405(2) . ?
C31_1 B1_1 1.641(2) . ?
C32_1 C33_1 1.391(2) . ?
C33_1 C34_1 1.386(2) . ?
C33_1 C37_1 1.497(2) . ?
C34_1 C35_1 1.392(2) . ?
C35_1 C36_1 1.393(2) . ?
C35_1 C38_1 1.496(2) . ?
C41_1 C42_1 1.400(2) . ?
C41_1 C46_1 1.403(2) . ?
C41_1 B1_1 1.642(2) . ?
C42_1 C43_1 1.393(2) . ?
C43_1 C44_1 1.385(2) . ?
C43_1 C47_1 1.498(2) . ?
C44_1 C45_1 1.394(2) . ?
C45_1 C46_1 1.395(2) . ?
