data_global


#==============================================================================
#                          1. SUBMISSION DETAILS
#==============================================================================



_publ_contact_author_name   'Denis Spasyuk'

_publ_contact_author_address
;
       Canadian Light Source Inc.
       44 Innovation Blvd.
       Saskatoon, SK  S7N 3V4         
;


_publ_contact_author_phone        '+1 306-657-3670'
_publ_contact_author_fax          '+1 306-657-3670'
_publ_contact_author_email        'denis.spasyuk@lightsource.ca'



#==============================================================================
#                   2. PROCESSING SUMMARY (IUCr Office Use Only)
#==============================================================================


_journal_date_recd_electronic     ?

_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?

_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?

_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;

_journal_techeditor_code          ?
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?

_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#==============================================================================
#                        3. TITLE AND AUTHOR LIST
#==============================================================================

_publ_requested_journal
;
;
_publ_section_title
;
Structure of compound GW 
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
    _publ_author_name
    _publ_author_address
         
      'Spasyuk, Denis'
;
       Canadian Light Source Inc.
       44 Innovation Blvd.
       Saskatoon, SK  S7N 3V4 

;

  
#==============================================================================
#                              4. TEXT
#==============================================================================


_publ_section_abstract
;
 Here should be written a short abstract
;


_publ_section_comment
;
 Here should be written the text  of the article
;





_publ_section_exptl_prep
;
 Small details about the preparation of the compound.
;




_publ_section_exptl_refinement
;

All non-H atoms were refined by full-matrix least-squares
with anisotropic displacement parameters. The H atoms were 
generated geometrically (C-H 0.93 to 0.98, N-H 0.86 and O-H 0.82Å)
and were included in the refinement in the riding model approximation; 
their temperature factors were set to 1.5 times those of the 
equivalent isotropic temperature factors of the parent site (methyl) 
and 1.2 times for others. 
A final verification of possible voids was performed using the VOID routine 
of the PLATON program (Spek, 2000). 
;



_publ_section_figure_captions
;
Fig 1 Ortep view of the title compound.
      Thermal ellipsoids are shown at 50% probability levels.
;



_publ_section_table_legends
;
Table 1.  Selected geometric parameters (Å, °) for the title compound.
;


_publ_section_references
;

 T.G.G. Battye, L. Kontogiannis, O. Johnson,
 H.R. Powell and A.G.W. Leslie (2011), Acta Cryst. D67, 271-281.  
 
 Evans, P. R. Murshudov, G. N. (2013). Acta Cryst. D69, 1204-1214.
 
 Kabsch, W. (2010a). XDS. Acta Cryst. D66, 125-132. 
 
 XDS2SAD private communication, Sheldrick, G. M.

 Bruker (1999a). SAINT Release 6.06. Integration Software for Single Crystal 
 Data. Bruker AXS Inc., Madison, USA.

 Flack, H. D. (1983). Acta Cryst. A39, 876-881.

 Flack, H. D. and Schwarzenbach, D. (1988). Acta Cryst. A44, 499-506.

 Sheldrick, G. M. (1986). SHELXS86. Program for Crystal Structure
 solution. University of Göttingen, Germany.

 Sheldrick, G. M. (1996). SADABS, Bruker Area Detector Absorption Corrections.
 Bruker AXS Inc., Madison, USA.

 Sheldrick, G. M. (1997a). SHELXS97. Program for Crystal Structure
 solution. University of Göttingen, Germany.

 Sheldrick, G. M. (1997b). SHELXL97. Program for crystal structure
 refinement. University of Göttingen, Germany.

 Spek, A. L. (2000). PLATON,  2000 version; Molecular Geometry Program,
 University of Utrecht, Utrecht, Holland.
;
_publ_section_acknowledgements
;
We are grateful to the Natural Sciences and Engineering Research
Council of Canada.
;
 
data_mt8
 
_audit_creation_method            'SHELXL-2016/5'
_shelx_SHELXL_version_number      '2016/5'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C41 H46 Cl Ge N4, Cl3 Ge'
_chemical_formula_sum
 'C41 H46 Cl4 Ge2 N4' 
_chemical_formula_weight          881.80

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0032   0.0015
 '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'   0.0060   0.0030
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1417   0.1507
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ge'  'Ge'   0.2188   1.7692
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       'monoclinic'
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    8.9390(18)
_cell_length_b                    17.513(4)
_cell_length_c                    26.736(5)
_cell_angle_alpha                 90
_cell_angle_beta                  97.91(3)
_cell_angle_gamma                 90
_cell_volume                      4145.6(15)
_cell_formula_units_Z             4
_cell_measurement_temperature     100
_cell_measurement_reflns_used     7211
_cell_measurement_theta_min       1.351
_cell_measurement_theta_max       24.202
 
_exptl_crystal_description        'prism'
_exptl_crystal_colour             'Yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.413          
_exptl_crystal_F_000              1808
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.1
_exptl_crystal_size_mid           0.1
_exptl_crystal_size_min           0.05
_exptl_absorpt_coefficient_mu     1.581
_shelx_estimated_absorpt_T_min    0.858
_shelx_estimated_absorpt_T_max    0.925
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.0011
_exptl_absorpt_correction_T_max   0.0124
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100
_diffrn_radiation_wavelength      0.68879
_diffrn_radiation_type            'synchrotron'
_diffrn_source                    'synchrotron'
_diffrn_measurement_device_type   'Rayonix MX300HE CCD area detector'
_diffrn_measurement_method        'κ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             51695
_diffrn_reflns_av_unetI/netI      0.0434
_diffrn_reflns_av_R_equivalents   0.0752
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          1.351
_diffrn_reflns_theta_max          24.202
_diffrn_reflns_theta_full         24.202
_diffrn_measured_fraction_theta_max   0.984
_diffrn_measured_fraction_theta_full  0.984
_diffrn_reflns_Laue_measured_fraction_max    0.984
_diffrn_reflns_Laue_measured_fraction_full   0.984
_diffrn_reflns_point_group_measured_fraction_max   0.984
_diffrn_reflns_point_group_measured_fraction_full  0.984
_reflns_number_total              7211
_reflns_number_gt                 6471
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection        'MxDC, (Fodje, 2012)'
_computing_cell_refinement        'XDS (Kabsch, 2010)'
_computing_data_reduction         'XDS (Kabsch, 2010)'
_computing_structure_solution     'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_refinement   'SHELXL2013 (Sheldrick, 2013)'
_computing_molecular_graphics     'ShelXle (Hubschle, 2011)'
_computing_publication_material   'Linxtl  6.0.1'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+4.4500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     'constr'
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7211
_refine_ls_number_parameters      469
_refine_ls_number_restraints      402
_refine_ls_R_factor_all           0.0738
_refine_ls_R_factor_gt            0.0705
_refine_ls_wR_factor_ref          0.2576
_refine_ls_wR_factor_gt           0.2508
_refine_ls_goodness_of_fit_ref    1.017
_refine_ls_restrained_S_all       0.989
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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 0.24135(6) 0.32194(3) 0.70971(2) 0.0593(2) Uani 1 1 d . . . . .
Ge2 Ge 0.58268(7) 0.08173(4) 0.73339(2) 0.0616(3) Uani 1 1 d . . . . .
Cl1 Cl 0.11781(17) 0.43403(10) 0.70666(6) 0.0716(4) Uani 1 1 d . . . . .
Cl2 Cl 0.54454(16) 0.16287(9) 0.79927(5) 0.0647(4) Uani 1 1 d . . . . .
Cl3 Cl 0.61201(16) 0.17696(8) 0.67541(5) 0.0644(4) Uani 1 1 d . . . . .
Cl4 Cl 0.33088(17) 0.05796(10) 0.70533(6) 0.0732(4) Uani 1 1 d . . . . .
N1 N 0.2835(5) 0.3309(2) 0.80592(15) 0.0490(9) Uani 1 1 d . . . . .
N2 N 0.5158(4) 0.3543(2) 0.78400(14) 0.0467(8) Uani 1 1 d . . . . .
N3 N 0.5597(5) 0.3620(2) 0.70663(14) 0.0493(9) Uani 1 1 d . . . . .
N4 N 0.3733(4) 0.3500(2) 0.63988(14) 0.0490(8) Uani 1 1 d . . . . .
C1 C 0.1688(5) 0.3200(3) 0.83861(18) 0.0499(10) Uani 1 1 d . . . . .
C2 C 0.4500(5) 0.3593(3) 0.73607(17) 0.0492(10) Uani 1 1 d . . . . .
C3 C 0.4233(5) 0.3408(3) 0.82274(17) 0.0488(10) Uani 1 1 d . . . . .
C4 C 0.2361(6) 0.4274(3) 0.51128(18) 0.0516(10) Uani 1 1 d . . . . .
H4 H 0.228631 0.474630 0.493590 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6377(5) 0.3652(3) 0.62089(17) 0.0490(10) Uani 1 1 d . . . . .
C6 C 0.2992(5) 0.4262(3) 0.56272(18) 0.0494(10) Uani 1 1 d . . . . .
C7 C 0.3085(5) 0.3541(3) 0.58716(17) 0.0481(9) Uani 1 1 d . . . . .
C8 C 0.5153(5) 0.3573(3) 0.65277(17) 0.0487(10) Uani 1 1 d . . . . .
C9 C 0.6520(6) 0.3123(3) 0.58252(19) 0.0532(11) Uani 1 1 d . . . . .
H9 H 0.583737 0.270629 0.576673 0.064 Uiso 1 1 calc R U . . .
C10 C 0.4699(5) 0.2839(3) 0.90902(18) 0.0529(10) Uani 1 1 d . . . . .
H10 H 0.408503 0.241786 0.896794 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7009(5) 0.3580(3) 0.73675(18) 0.0500(10) Uani 1 1 d . . . . .
H11 H 0.797000 0.358737 0.725374 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5887(5) 0.4052(3) 0.89371(19) 0.0526(10) Uani 1 1 d . . . . .
H12 H 0.608977 0.444571 0.871135 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2504(5) 0.2867(3) 0.56319(18) 0.0510(10) Uani 1 1 d . . . . .
C14 C 0.0913(5) 0.2492(3) 0.83531(18) 0.0522(10) Uani 1 1 d . . . . .
C15 C 0.1302(5) 0.3805(3) 0.86986(17) 0.0504(10) Uani 1 1 d . . . . .
C16 C 0.4985(5) 0.3428(3) 0.87640(18) 0.0508(10) Uani 1 1 d . . . . .
C17 C 0.1241(6) 0.1864(3) 0.79879(19) 0.0539(11) Uani 1 1 d . . . . .
H17 H 0.216412 0.201105 0.783737 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1912(5) 0.2913(3) 0.51162(18) 0.0532(10) Uani 1 1 d . . . . .
H18 H 0.155259 0.246300 0.494048 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6737(5) 0.3528(3) 0.78505(18) 0.0506(10) Uani 1 1 d . . . . .
H19 H 0.747082 0.348821 0.814211 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7681(6) 0.3217(3) 0.55298(19) 0.0574(12) Uani 1 1 d . . . . .
H20 H 0.779667 0.285785 0.527169 0.069 Uiso 1 1 calc R U . . .
C21 C 0.2466(6) 0.2101(3) 0.59126(19) 0.0543(11) Uani 1 1 d . . . . .
H21 H 0.310763 0.215897 0.624759 0.065 Uiso 1 1 calc R U . . .
C22 C 0.3518(5) 0.5017(3) 0.58856(18) 0.0514(10) Uani 1 1 d . . . . .
H22 H 0.402878 0.489541 0.623296 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8669(6) 0.3833(3) 0.56107(18) 0.0556(11) Uani 1 1 d . . . . .
H23 H 0.945085 0.389350 0.540675 0.067 Uiso 1 1 calc R U . . .
C24 C 0.6214(6) 0.3500(3) 0.97745(19) 0.0583(11) Uani 1 1 d . . . . .
H24 H 0.663577 0.352350 1.012025 0.070 Uiso 1 1 calc R U . . .
C25 C 0.5320(6) 0.2875(3) 0.95939(18) 0.0565(11) Uani 1 1 d . . . . .
H25 H 0.513880 0.247437 0.981770 0.068 Uiso 1 1 calc R U . . .
C26 C -0.0215(6) 0.2392(3) 0.86610(18) 0.0544(11) Uani 1 1 d . . . . .
H26 H -0.075325 0.192255 0.864733 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6485(6) 0.4086(3) 0.94470(19) 0.0553(11) Uani 1 1 d . . . . .
H27 H 0.708009 0.451279 0.957151 0.066 Uiso 1 1 calc R U . . .
C28 C -0.0566(6) 0.2960(3) 0.89851(19) 0.0568(11) Uani 1 1 d . . . . .
H28 H -0.131197 0.287052 0.919949 0.068 Uiso 1 1 calc R U . . .
C29 C 0.7377(6) 0.4274(3) 0.62921(19) 0.0548(11) Uani 1 1 d . . . . .
H29 H 0.727589 0.463128 0.655274 0.066 Uiso 1 1 calc R U . . .
C30 C 0.8513(6) 0.4362(3) 0.59906(19) 0.0573(11) Uani 1 1 d . . . . .
H30 H 0.918575 0.478349 0.604307 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1847(6) 0.3609(3) 0.48594(18) 0.0541(11) Uani 1 1 d . . . . .
H31 H 0.145077 0.362970 0.451124 0.065 Uiso 1 1 calc R U . . .
C32 C 0.4651(6) 0.5451(3) 0.5609(2) 0.0578(11) Uani 1 1 d . . . . .
H32A H 0.547564 0.510793 0.555091 0.087 Uiso 1 1 calc R U . . .
H32B H 0.506055 0.588527 0.581487 0.087 Uiso 1 1 calc R U . . .
H32C H 0.413890 0.563699 0.528390 0.087 Uiso 1 1 calc R U . . .
C33 C 0.1980(6) 0.4611(3) 0.86905(19) 0.0543(11) Uani 1 1 d . . . . .
H33 H 0.286698 0.458641 0.850014 0.065 Uiso 1 1 calc R U . . .
C34 C 0.0164(6) 0.3657(3) 0.89984(19) 0.0564(11) Uani 1 1 d . . . . .
H34 H -0.011217 0.404596 0.921607 0.068 Uiso 1 1 calc R U . . .
C35 C 0.2161(6) 0.5540(3) 0.5938(2) 0.0621(13) Uani 1 1 d . . . . .
H35A H 0.156408 0.561520 0.560600 0.093 Uiso 1 1 calc R U . . .
H35B H 0.252659 0.603534 0.607568 0.093 Uiso 1 1 calc R U . . .
H35C H 0.152843 0.530279 0.616673 0.093 Uiso 1 1 calc R U . . .
C36 C 0.0805(7) 0.5154(3) 0.8406(2) 0.0635(13) Uani 1 1 d . . . . .
H36A H 0.045278 0.494443 0.807028 0.095 Uiso 1 1 calc R U . . .
H36B H 0.126666 0.565498 0.837044 0.095 Uiso 1 1 calc R U . . .
H36C H -0.005268 0.520761 0.859523 0.095 Uiso 1 1 calc R U . . .
C37 C 0.0834(6) 0.1934(4) 0.6014(2) 0.0649(13) Uani 1 1 d . . . . .
H37A H 0.019093 0.183492 0.569368 0.097 Uiso 1 1 calc R U . . .
H37B H 0.044394 0.237647 0.618012 0.097 Uiso 1 1 calc R U . . .
H37C H 0.083493 0.148597 0.623377 0.097 Uiso 1 1 calc R U . . .
C38 C 0.2534(7) 0.4917(4) 0.9223(2) 0.0670(14) Uani 1 1 d . . . . .
H38A H 0.166282 0.505037 0.939124 0.100 Uiso 1 1 calc R U . . .
H38B H 0.315871 0.537119 0.919794 0.100 Uiso 1 1 calc R U . . .
H38C H 0.313390 0.452291 0.941921 0.100 Uiso 1 1 calc R U . . .
C39 C -0.0096(7) 0.1795(4) 0.7555(2) 0.0660(14) Uani 1 1 d . . . . .
H39A H -0.099867 0.162335 0.769343 0.099 Uiso 1 1 calc R U . . .
H39B H 0.015810 0.142342 0.730578 0.099 Uiso 1 1 calc R U . . .
H39C H -0.029154 0.229308 0.739282 0.099 Uiso 1 1 calc R U . . .
C40 C 0.3087(7) 0.1427(3) 0.5644(2) 0.0663(13) Uani 1 1 d . . . . .
H40A H 0.305560 0.096533 0.584967 0.099 Uiso 1 1 calc R U . . .
H40B H 0.413264 0.153227 0.559404 0.099 Uiso 1 1 calc R U . . .
H40C H 0.247049 0.134914 0.531526 0.099 Uiso 1 1 calc R U . . .
C41 C 0.1531(7) 0.1087(3) 0.8249(2) 0.0659(13) Uani 1 1 d . . . . .
H41A H 0.234963 0.113628 0.853101 0.099 Uiso 1 1 calc R U . . .
H41B H 0.181846 0.071400 0.800573 0.099 Uiso 1 1 calc R U . . .
H41C H 0.061092 0.091461 0.837571 0.099 Uiso 1 1 calc R U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Ge1 C2 2.011(5) . ?
Ge1 Cl1 2.2485(17) . ?
Ge1 N4 2.393(4) . ?
Ge2 Cl4 2.3102(17) . ?
Ge2 Cl3 2.3164(16) . ?
Ge2 Cl2 2.3244(16) . ?
N1 C3 1.281(6) . ?
N1 C1 1.449(6) . ?
N2 C2 1.337(6) . ?
N2 C19 1.408(6) . ?
N2 C3 1.431(6) . ?
N3 C2 1.340(7) . ?
N3 C11 1.402(6) . ?
N3 C8 1.442(6) . ?
N4 C8 1.275(6) . ?
N4 C7 1.450(6) . ?
C1 C14 1.417(7) . ?
C1 C15 1.421(7) . ?
C3 C16 1.498(6) . ?
C4 C31 1.393(7) . ?
C4 C6 1.413(7) . ?
C4 H4 0.9500 . ?
C5 C9 1.401(7) . ?
C5 C29 1.408(7) . ?
C5 C8 1.482(7) . ?
C6 C7 1.420(7) . ?
C6 C22 1.535(7) . ?
C7 C13 1.409(7) . ?
C9 C20 1.398(8) . ?
C9 H9 0.9500 . ?
C10 C25 1.386(7) . ?
C10 C16 1.397(7) . ?
C10 H10 0.9500 . ?
C11 C19 1.350(7) . ?
C11 H11 0.9500 . ?
C12 C27 1.395(7) . ?
C12 C16 1.399(7) . ?
C12 H12 0.9500 . ?
C13 C18 1.409(7) . ?
C13 C21 1.539(7) . ?
C14 C26 1.398(7) . ?
C14 C17 1.526(7) . ?
C15 C34 1.403(7) . ?
C15 C33 1.537(7) . ?
C17 C41 1.535(8) . ?
C17 C39 1.549(7) . ?
C17 H17 1.0000 . ?
C18 C31 1.398(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C23 1.392(8) . ?
C20 H20 0.9500 . ?
C21 C40 1.526(8) . ?
C21 C37 1.548(7) . ?
C21 H21 1.0000 . ?
C22 C32 1.535(7) . ?
C22 C35 1.542(7) . ?
C22 H22 1.0000 . ?
C23 C30 1.396(8) . ?
C23 H23 0.9500 . ?
C24 C27 1.392(8) . ?
C24 C25 1.402(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.384(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C34 1.383(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.538(7) . ?
C33 C36 1.539(7) . ?
C33 H33 1.0000 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
C2 Ge1 Cl1 98.95(15) . . ?
C2 Ge1 N4 70.93(16) . . ?
Cl1 Ge1 N4 94.85(11) . . ?
Cl4 Ge2 Cl3 96.16(6) . . ?
Cl4 Ge2 Cl2 96.79(6) . . ?
Cl3 Ge2 Cl2 96.25(6) . . ?
C3 N1 C1 122.9(4) . . ?
C2 N2 C19 109.1(4) . . ?
C2 N2 C3 118.9(4) . . ?
C19 N2 C3 131.3(4) . . ?
C2 N3 C11 109.5(4) . . ?
C2 N3 C8 117.5(4) . . ?
C11 N3 C8 132.3(4) . . ?
C8 N4 C7 120.5(4) . . ?
C8 N4 Ge1 112.9(3) . . ?
C7 N4 Ge1 126.5(3) . . ?
C14 C1 C15 122.2(5) . . ?
C14 C1 N1 117.2(4) . . ?
C15 C1 N1 120.4(4) . . ?
N2 C2 N3 107.7(4) . . ?
N2 C2 Ge1 125.4(4) . . ?
N3 C2 Ge1 121.6(3) . . ?
N1 C3 N2 113.7(4) . . ?
N1 C3 C16 128.8(5) . . ?
N2 C3 C16 117.5(4) . . ?
C31 C4 C6 121.4(5) . . ?
C31 C4 H4 119.3 . . ?
C6 C4 H4 119.3 . . ?
C9 C5 C29 120.5(5) . . ?
C9 C5 C8 120.6(4) . . ?
C29 C5 C8 118.9(4) . . ?
C4 C6 C7 116.8(4) . . ?
C4 C6 C22 118.8(4) . . ?
C7 C6 C22 124.4(4) . . ?
C13 C7 C6 122.8(4) . . ?
C13 C7 N4 118.3(4) . . ?
C6 C7 N4 118.8(4) . . ?
N4 C8 N3 113.7(4) . . ?
N4 C8 C5 129.7(4) . . ?
N3 C8 C5 116.5(4) . . ?
C20 C9 C5 119.0(5) . . ?
C20 C9 H9 120.5 . . ?
C5 C9 H9 120.5 . . ?
C25 C10 C16 119.3(5) . . ?
C25 C10 H10 120.3 . . ?
C16 C10 H10 120.3 . . ?
C19 C11 N3 106.6(4) . . ?
C19 C11 H11 126.7 . . ?
N3 C11 H11 126.7 . . ?
C27 C12 C16 118.9(5) . . ?
C27 C12 H12 120.6 . . ?
C16 C12 H12 120.6 . . ?
C7 C13 C18 117.5(5) . . ?
C7 C13 C21 122.7(4) . . ?
C18 C13 C21 119.8(4) . . ?
C26 C14 C1 117.3(5) . . ?
C26 C14 C17 120.2(5) . . ?
C1 C14 C17 122.4(4) . . ?
C34 C15 C1 116.9(5) . . ?
C34 C15 C33 119.7(5) . . ?
C1 C15 C33 123.2(4) . . ?
C10 C16 C12 121.1(4) . . ?
C10 C16 C3 119.0(4) . . ?
C12 C16 C3 119.8(5) . . ?
C14 C17 C41 112.6(4) . . ?
C14 C17 C39 109.8(4) . . ?
C41 C17 C39 109.5(5) . . ?
C14 C17 H17 108.3 . . ?
C41 C17 H17 108.3 . . ?
C39 C17 H17 108.3 . . ?
C31 C18 C13 121.0(5) . . ?
C31 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C11 C19 N2 107.0(4) . . ?
C11 C19 H19 126.5 . . ?
N2 C19 H19 126.5 . . ?
C23 C20 C9 120.5(5) . . ?
C23 C20 H20 119.7 . . ?
C9 C20 H20 119.7 . . ?
C40 C21 C13 114.3(4) . . ?
C40 C21 C37 110.4(5) . . ?
C13 C21 C37 109.5(4) . . ?
C40 C21 H21 107.4 . . ?
C13 C21 H21 107.4 . . ?
C37 C21 H21 107.4 . . ?
C32 C22 C6 113.0(4) . . ?
C32 C22 C35 109.3(5) . . ?
C6 C22 C35 110.9(4) . . ?
C32 C22 H22 107.8 . . ?
C6 C22 H22 107.8 . . ?
C35 C22 H22 107.8 . . ?
C20 C23 C30 120.2(5) . . ?
C20 C23 H23 119.9 . . ?
C30 C23 H23 119.9 . . ?
C27 C24 C25 120.0(5) . . ?
C27 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C10 C25 C24 120.2(5) . . ?
C10 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C28 C26 C14 121.5(5) . . ?
C28 C26 H26 119.3 . . ?
C14 C26 H26 119.3 . . ?
C24 C27 C12 120.4(5) . . ?
C24 C27 H27 119.8 . . ?
C12 C27 H27 119.8 . . ?
C34 C28 C26 120.3(5) . . ?
C34 C28 H28 119.9 . . ?
C26 C28 H28 119.9 . . ?
C30 C29 C5 119.6(5) . . ?
C30 C29 H29 120.2 . . ?
C5 C29 H29 120.2 . . ?
C29 C30 C23 120.2(5) . . ?
C29 C30 H30 119.9 . . ?
C23 C30 H30 119.9 . . ?
C4 C31 C18 120.2(4) . . ?
C4 C31 H31 119.9 . . ?
C18 C31 H31 119.9 . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C15 C33 C38 112.6(4) . . ?
C15 C33 C36 109.3(4) . . ?
C38 C33 C36 110.7(5) . . ?
C15 C33 H33 108.0 . . ?
C38 C33 H33 108.0 . . ?
C36 C33 H33 108.0 . . ?
C28 C34 C15 121.7(5) . . ?
C28 C34 H34 119.2 . . ?
C15 C34 H34 119.2 . . ?
C22 C35 H35A 109.5 . . ?
C22 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C22 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C37 H37A 109.5 . . ?
C21 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C21 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C39 H39A 109.5 . . ?
C17 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C17 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C21 C40 H40A 109.5 . . ?
C21 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C21 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C41 H41A 109.5 . . ?
C17 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C17 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 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
C3 N1 C1 C14 -116.8(5) . . . . ?
C3 N1 C1 C15 67.3(6) . . . . ?
C19 N2 C2 N3 -0.8(5) . . . . ?
C3 N2 C2 N3 -172.1(4) . . . . ?
C19 N2 C2 Ge1 153.6(4) . . . . ?
C3 N2 C2 Ge1 -17.8(6) . . . . ?
C11 N3 C2 N2 0.5(5) . . . . ?
C8 N3 C2 N2 172.0(4) . . . . ?
C11 N3 C2 Ge1 -155.0(3) . . . . ?
C8 N3 C2 Ge1 16.5(6) . . . . ?
C1 N1 C3 N2 -177.0(4) . . . . ?
C1 N1 C3 C16 0.7(8) . . . . ?
C2 N2 C3 N1 3.5(6) . . . . ?
C19 N2 C3 N1 -165.6(5) . . . . ?
C2 N2 C3 C16 -174.5(4) . . . . ?
C19 N2 C3 C16 16.5(7) . . . . ?
C31 C4 C6 C7 0.4(7) . . . . ?
C31 C4 C6 C22 -179.2(4) . . . . ?
C4 C6 C7 C13 -3.8(7) . . . . ?
C22 C6 C7 C13 175.8(4) . . . . ?
C4 C6 C7 N4 179.6(4) . . . . ?
C22 C6 C7 N4 -0.8(7) . . . . ?
C8 N4 C7 C13 109.9(5) . . . . ?
Ge1 N4 C7 C13 -65.8(5) . . . . ?
C8 N4 C7 C6 -73.4(6) . . . . ?
Ge1 N4 C7 C6 110.9(4) . . . . ?
C7 N4 C8 N3 172.3(4) . . . . ?
Ge1 N4 C8 N3 -11.5(5) . . . . ?
C7 N4 C8 C5 -4.6(8) . . . . ?
Ge1 N4 C8 C5 171.7(4) . . . . ?
C2 N3 C8 N4 -0.9(6) . . . . ?
C11 N3 C8 N4 168.3(5) . . . . ?
C2 N3 C8 C5 176.4(4) . . . . ?
C11 N3 C8 C5 -14.5(7) . . . . ?
C9 C5 C8 N4 -52.6(8) . . . . ?
C29 C5 C8 N4 126.3(6) . . . . ?
C9 C5 C8 N3 130.6(5) . . . . ?
C29 C5 C8 N3 -50.5(6) . . . . ?
C29 C5 C9 C20 0.7(7) . . . . ?
C8 C5 C9 C20 179.6(5) . . . . ?
C2 N3 C11 C19 0.0(6) . . . . ?
C8 N3 C11 C19 -169.8(5) . . . . ?
C6 C7 C13 C18 4.9(7) . . . . ?
N4 C7 C13 C18 -178.5(4) . . . . ?
C6 C7 C13 C21 -173.8(5) . . . . ?
N4 C7 C13 C21 2.8(7) . . . . ?
C15 C1 C14 C26 -3.0(7) . . . . ?
N1 C1 C14 C26 -178.8(4) . . . . ?
C15 C1 C14 C17 175.2(4) . . . . ?
N1 C1 C14 C17 -0.6(7) . . . . ?
C14 C1 C15 C34 3.4(7) . . . . ?
N1 C1 C15 C34 179.1(4) . . . . ?
C14 C1 C15 C33 -171.9(4) . . . . ?
N1 C1 C15 C33 3.8(7) . . . . ?
C25 C10 C16 C12 0.0(8) . . . . ?
C25 C10 C16 C3 -176.3(5) . . . . ?
C27 C12 C16 C10 -1.1(8) . . . . ?
C27 C12 C16 C3 175.2(5) . . . . ?
N1 C3 C16 C10 50.0(8) . . . . ?
N2 C3 C16 C10 -132.5(5) . . . . ?
N1 C3 C16 C12 -126.4(6) . . . . ?
N2 C3 C16 C12 51.1(6) . . . . ?
C26 C14 C17 C41 -52.8(6) . . . . ?
C1 C14 C17 C41 129.1(5) . . . . ?
C26 C14 C17 C39 69.4(6) . . . . ?
C1 C14 C17 C39 -108.6(5) . . . . ?
C7 C13 C18 C31 -2.7(7) . . . . ?
C21 C13 C18 C31 176.0(5) . . . . ?
N3 C11 C19 N2 -0.5(5) . . . . ?
C2 N2 C19 C11 0.8(6) . . . . ?
C3 N2 C19 C11 170.7(5) . . . . ?
C5 C9 C20 C23 -0.9(8) . . . . ?
C7 C13 C21 C40 -131.3(5) . . . . ?
C18 C13 C21 C40 50.0(7) . . . . ?
C7 C13 C21 C37 104.2(5) . . . . ?
C18 C13 C21 C37 -74.5(6) . . . . ?
C4 C6 C22 C32 -54.9(6) . . . . ?
C7 C6 C22 C32 125.5(5) . . . . ?
C4 C6 C22 C35 68.1(6) . . . . ?
C7 C6 C22 C35 -111.5(5) . . . . ?
C9 C20 C23 C30 0.3(8) . . . . ?
C16 C10 C25 C24 0.6(8) . . . . ?
C27 C24 C25 C10 -0.2(8) . . . . ?
C1 C14 C26 C28 0.1(7) . . . . ?
C17 C14 C26 C28 -178.1(4) . . . . ?
C25 C24 C27 C12 -0.9(8) . . . . ?
C16 C12 C27 C24 1.5(8) . . . . ?
C14 C26 C28 C34 2.3(8) . . . . ?
C9 C5 C29 C30 0.0(7) . . . . ?
C8 C5 C29 C30 -178.9(5) . . . . ?
C5 C29 C30 C23 -0.6(8) . . . . ?
C20 C23 C30 C29 0.4(8) . . . . ?
C6 C4 C31 C18 1.6(8) . . . . ?
C13 C18 C31 C4 -0.4(8) . . . . ?
C34 C15 C33 C38 52.4(6) . . . . ?
C1 C15 C33 C38 -132.4(5) . . . . ?
C34 C15 C33 C36 -71.0(6) . . . . ?
C1 C15 C33 C36 104.2(5) . . . . ?
C26 C28 C34 C15 -1.8(8) . . . . ?
C1 C15 C34 C28 -1.0(7) . . . . ?
C33 C15 C34 C28 174.5(4) . . . . ?
 
_refine_diff_density_max    0.973
_refine_diff_density_min   -1.656
_refine_diff_density_rms    0.111



