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#$Date: 2021-10-20 02:22:01 +0300 (Wed, 20 Oct 2021) $
#$Revision: 270041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708589.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_7708589
loop_
_publ_author_name
'Henry, Andrew Timothy'
'Cosby, Taylor P. L.'
'Boyle, Paul D.'
'Baines, Kim M.'
_publ_section_title
;
 Assessing the Lewis Acidity and Catalytic Activity of
 Bis(catecholato)germanes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03180E
_journal_year                    2021
_chemical_formula_sum            'C28 H36 Br8 Cl Ge N O4'
_chemical_formula_weight         1197.90
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-15 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                84.984(10)
_cell_angle_beta                 88.202(8)
_cell_angle_gamma                73.534(13)
_cell_formula_units_Z            2
_cell_length_a                   9.864(5)
_cell_length_b                   11.942(6)
_cell_length_c                   16.473(7)
_cell_measurement_reflns_used    9198
_cell_measurement_temperature    223
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.38
_cell_volume                     1853.7(15)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex3
_computing_data_reduction        SAINT
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      223
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            112781
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.556
_diffrn_reflns_theta_min         1.241
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    9.554
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         11316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+1.5099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8838
_reflns_number_total             11316
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03180e3.cif
_cod_data_source_block           b21079
_cod_original_cell_volume        1853.6(16)
_cod_database_code               7708589
_shelx_shelxl_version_number     2016/6
_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   0.133
_shelx_estimated_absorpt_t_max   0.340
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 0.95230(2) 0.23707(2) 0.24993(2) 0.02174(5) Uani 1 1 d . . . . .
Cl1 Cl 0.92190(7) 0.42396(6) 0.24691(4) 0.03627(14) Uani 1 1 d . . . . .
O1 O 1.10112(16) 0.17952(16) 0.18089(9) 0.0295(4) Uani 1 1 d . . . . .
O2 O 0.83324(16) 0.22850(16) 0.16734(9) 0.0290(4) Uani 1 1 d . . . . .
O3 O 1.08107(15) 0.18722(15) 0.33389(9) 0.0265(3) Uani 1 1 d . . . . .
O4 O 0.81578(15) 0.21317(15) 0.32232(9) 0.0258(3) Uani 1 1 d . . . . .
C1 C 1.0544(2) 0.1735(2) 0.10585(13) 0.0244(5) Uani 1 1 d . . . . .
C2 C 0.9075(2) 0.2011(2) 0.09824(13) 0.0234(4) Uani 1 1 d . . . . .
C3 C 0.8481(2) 0.1982(2) 0.02360(13) 0.0249(5) Uani 1 1 d . . . . .
C4 C 0.9365(3) 0.1662(2) -0.04400(13) 0.0273(5) Uani 1 1 d . . . . .
C5 C 1.0820(2) 0.1386(2) -0.03607(13) 0.0281(5) Uani 1 1 d . . . . .
C6 C 1.1418(2) 0.1416(2) 0.03939(13) 0.0269(5) Uani 1 1 d . . . . .
C7 C 1.0136(2) 0.1746(2) 0.40459(12) 0.0216(4) Uani 1 1 d . . . . .
C8 C 0.8684(2) 0.1881(2) 0.39847(12) 0.0218(4) Uani 1 1 d . . . . .
C9 C 0.7885(2) 0.1763(2) 0.46753(13) 0.0237(4) Uani 1 1 d . . . . .
C10 C 0.8537(2) 0.1490(2) 0.54384(12) 0.0230(4) Uani 1 1 d . . . . .
C11 C 0.9976(2) 0.1360(2) 0.55030(12) 0.0225(4) Uani 1 1 d . . . . .
C12 C 1.0778(2) 0.1501(2) 0.48022(13) 0.0228(4) Uani 1 1 d . . . . .
Br3 Br 0.65042(3) 0.23903(3) 0.01602(2) 0.04020(7) Uani 1 1 d . . . . .
Br4 Br 0.85689(3) 0.15986(3) -0.14561(2) 0.03922(7) Uani 1 1 d . . . . .
Br5 Br 1.20210(3) 0.09683(3) -0.12633(2) 0.04976(8) Uani 1 1 d . . . . .
Br6 Br 1.33837(3) 0.10198(3) 0.05452(2) 0.04287(7) Uani 1 1 d . . . . .
Br9 Br 0.59281(2) 0.20305(3) 0.45511(2) 0.04084(7) Uani 1 1 d . . . . .
Br10 Br 0.74437(3) 0.13002(3) 0.63699(2) 0.03403(6) Uani 1 1 d . . . . .
Br11 Br 1.08484(3) 0.10109(2) 0.65307(2) 0.03391(6) Uani 1 1 d . . . . .
Br12 Br 1.27139(2) 0.13851(3) 0.48492(2) 0.03694(7) Uani 1 1 d . . . . .
N1 N 0.36557(19) 0.44409(16) 0.24130(11) 0.0221(4) Uani 1 1 d . . . . .
C13 C 0.4795(2) 0.32777(19) 0.23916(13) 0.0216(4) Uani 1 1 d . . . . .
H13A H 0.527021 0.325892 0.185942 0.026 Uiso 1 1 calc R U . . .
H13B H 0.550091 0.324036 0.280620 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4274(2) 0.2196(2) 0.25350(14) 0.0246(4) Uani 1 1 d . . . . .
H14A H 0.350113 0.225403 0.215959 0.029 Uiso 1 1 calc R U . . .
H14B H 0.391051 0.214321 0.309329 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5475(2) 0.1103(2) 0.24012(15) 0.0289(5) Uani 1 1 d . . . . .
H15A H 0.574544 0.110557 0.182364 0.035 Uiso 1 1 calc R U . . .
H15B H 0.629907 0.110912 0.271663 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5044(3) 0.0002(2) 0.26585(18) 0.0408(6) Uani 1 1 d . . . . .
H16A H 0.492594 -0.006601 0.324582 0.061 Uiso 1 1 calc R U . . .
H16B H 0.577158 -0.067679 0.249420 0.061 Uiso 1 1 calc R U . . .
H16C H 0.415930 0.004287 0.239996 0.061 Uiso 1 1 calc R U . . .
C17 C 0.2552(2) 0.4573(2) 0.17609(14) 0.0268(5) Uani 1 1 d . . . . .
H17A H 0.201985 0.400393 0.190772 0.032 Uiso 1 1 calc R U . . .
H17B H 0.188545 0.535643 0.176743 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3106(3) 0.4408(3) 0.09021(15) 0.0356(6) Uani 1 1 d . . . . .
H18A H 0.374664 0.361681 0.087573 0.043 Uiso 1 1 calc R U . . .
H18B H 0.363679 0.497253 0.073981 0.043 Uiso 1 1 calc R U . . .
C19 C 0.1877(3) 0.4587(3) 0.03258(16) 0.0442(7) Uani 1 1 d . . . . .
H19A H 0.131614 0.405310 0.051139 0.053 Uiso 1 1 calc R U . . .
H19B H 0.126539 0.539101 0.033515 0.053 Uiso 1 1 calc R U . . .
C20 C 0.2389(4) 0.4363(4) -0.05385(19) 0.0716(11) Uani 1 1 d . . . . .
H20A H 0.288849 0.492621 -0.073667 0.107 Uiso 1 1 calc R U . . .
H20B H 0.158476 0.444441 -0.088586 0.107 Uiso 1 1 calc R U . . .
H20C H 0.302024 0.357641 -0.054590 0.107 Uiso 1 1 calc R U . . .
C21 C 0.4334(2) 0.5434(2) 0.22574(14) 0.0269(5) Uani 1 1 d . . . . .
H21A H 0.357810 0.616818 0.216571 0.032 Uiso 1 1 calc R U . . .
H21B H 0.488863 0.531510 0.175216 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5288(3) 0.5583(2) 0.29218(15) 0.0307(5) Uani 1 1 d . . . . .
H22A H 0.605004 0.485683 0.303129 0.037 Uiso 1 1 calc R U . . .
H22B H 0.474388 0.575871 0.342572 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5909(3) 0.6583(2) 0.26381(16) 0.0345(6) Uani 1 1 d . . . . .
H23A H 0.649322 0.637767 0.215131 0.041 Uiso 1 1 calc R U . . .
H23B H 0.513783 0.728744 0.248748 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6802(3) 0.6851(3) 0.3288(2) 0.0483(7) Uani 1 1 d . . . . .
H24A H 0.620928 0.712583 0.375171 0.072 Uiso 1 1 calc R U . . .
H24B H 0.722978 0.745150 0.306747 0.072 Uiso 1 1 calc R U . . .
H24C H 0.753830 0.614561 0.345968 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2920(2) 0.4466(2) 0.32386(13) 0.0270(5) Uani 1 1 d . . . . .
H25A H 0.246626 0.383213 0.329311 0.032 Uiso 1 1 calc R U . . .
H25B H 0.364360 0.429656 0.366179 0.032 Uiso 1 1 calc R U . . .
C26 C 0.1814(3) 0.5601(2) 0.34057(16) 0.0367(6) Uani 1 1 d . . . . .
H26A H 0.224690 0.624795 0.336097 0.044 Uiso 1 1 calc R U . . .
H26B H 0.105978 0.577413 0.300116 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1200(4) 0.5488(3) 0.4251(2) 0.0610(10) Uani 1 1 d . . . . .
H27A H 0.042058 0.619147 0.432851 0.073 Uiso 1 1 calc R U . . .
H27B H 0.081018 0.481566 0.429602 0.073 Uiso 1 1 calc R U . . .
C28 C 0.2265(6) 0.5329(4) 0.4918(2) 0.0907(16) Uani 1 1 d . . . . .
H28A H 0.290464 0.454346 0.493355 0.136 Uiso 1 1 calc R U . . .
H28B H 0.177696 0.544703 0.543753 0.136 Uiso 1 1 calc R U . . .
H28C H 0.279861 0.589609 0.481213 0.136 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 '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
O4 Ge1 O1 150.29(8) . . ?
O4 Ge1 O3 87.88(7) . . ?
O1 Ge1 O3 86.63(8) . . ?
O4 Ge1 O2 87.33(8) . . ?
O1 Ge1 O2 87.46(8) . . ?
O3 Ge1 O2 158.98(8) . . ?
O4 Ge1 Cl1 103.03(6) . . ?
O1 Ge1 Cl1 106.68(6) . . ?
O3 Ge1 Cl1 99.60(6) . . ?
O2 Ge1 Cl1 101.42(6) . . ?
C1 O1 Ge1 110.80(13) . . ?
C2 O2 Ge1 110.38(13) . . ?
C7 O3 Ge1 110.10(13) . . ?
C8 O4 Ge1 110.26(13) . . ?
O1 C1 C6 124.2(2) . . ?
O1 C1 C2 115.40(18) . . ?
C6 C1 C2 120.4(2) . . ?
O2 C2 C3 124.6(2) . . ?
O2 C2 C1 115.24(18) . . ?
C3 C2 C1 120.16(19) . . ?
C2 C3 C4 119.5(2) . . ?
C2 C3 Br3 118.54(16) . . ?
C4 C3 Br3 121.93(17) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 Br4 120.02(17) . . ?
C3 C4 Br4 119.90(18) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 Br5 120.67(17) . . ?
C6 C5 Br5 119.03(17) . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 Br6 118.21(17) . . ?
C5 C6 Br6 122.29(16) . . ?
O3 C7 C12 124.53(19) . . ?
O3 C7 C8 115.51(18) . . ?
C12 C7 C8 119.96(19) . . ?
O4 C8 C9 124.19(19) . . ?
O4 C8 C7 115.41(18) . . ?
C9 C8 C7 120.40(19) . . ?
C8 C9 C10 119.74(19) . . ?
C8 C9 Br9 117.96(16) . . ?
C10 C9 Br9 122.27(16) . . ?
C11 C10 C9 120.09(19) . . ?
C11 C10 Br10 120.66(16) . . ?
C9 C10 Br10 119.24(16) . . ?
C10 C11 C12 119.98(19) . . ?
C10 C11 Br11 120.09(16) . . ?
C12 C11 Br11 119.93(16) . . ?
C7 C12 C11 119.81(19) . . ?
C7 C12 Br12 117.98(16) . . ?
C11 C12 Br12 122.21(16) . . ?
C21 N1 C25 111.91(17) . . ?
C21 N1 C17 108.46(17) . . ?
C25 N1 C17 108.01(17) . . ?
C21 N1 C13 109.07(17) . . ?
C25 N1 C13 108.32(16) . . ?
C17 N1 C13 111.09(17) . . ?
C14 C13 N1 115.22(17) . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 110.04(18) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 111.1(2) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 116.04(18) . . ?
C18 C17 H17A 108.3 . . ?
N1 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
N1 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 109.5(2) . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 C18 111.4(3) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 116.65(19) . . ?
N1 C21 H21A 108.1 . . ?
C22 C21 H21A 108.1 . . ?
N1 C21 H21B 108.1 . . ?
C22 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 C23 108.7(2) . . ?
C21 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 112.4(2) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N1 116.44(19) . . ?
C26 C25 H25A 108.2 . . ?
N1 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
N1 C25 H25B 108.2 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C25 109.8(2) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C26 113.3(3) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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 O4 1.8369(16) . ?
Ge1 O1 1.8387(16) . ?
Ge1 O3 1.8489(16) . ?
Ge1 O2 1.8529(16) . ?
Ge1 Cl1 2.1622(13) . ?
O1 C1 1.347(3) . ?
O2 C2 1.348(3) . ?
O3 C7 1.341(2) . ?
O4 C8 1.349(2) . ?
C1 C6 1.384(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.403(3) . ?
C3 Br3 1.877(2) . ?
C4 C5 1.387(3) . ?
C4 Br4 1.887(2) . ?
C5 C6 1.400(3) . ?
C5 Br5 1.883(2) . ?
C6 Br6 1.881(2) . ?
C7 C12 1.385(3) . ?
C7 C8 1.401(3) . ?
C8 C9 1.384(3) . ?
C9 C10 1.400(3) . ?
C9 Br9 1.880(2) . ?
C10 C11 1.390(3) . ?
C10 Br10 1.882(2) . ?
C11 C12 1.404(3) . ?
C11 Br11 1.883(2) . ?
C12 Br12 1.879(2) . ?
N1 C21 1.518(3) . ?
N1 C25 1.520(3) . ?
N1 C17 1.520(3) . ?
N1 C13 1.521(3) . ?
C13 C14 1.518(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 C16 1.516(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 C18 1.509(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.519(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.516(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.520(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 C23 1.523(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.517(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C26 1.520(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.511(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.506(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13B O4 0.98 2.66 3.484(3) 141.8 .
C13 H13B Br9 0.98 3.09 3.808(3) 131.5 .
C14 H14B Br9 0.98 3.14 3.711(3) 119.0 .
C17 H17A Cl1 0.98 2.83 3.570(3) 132.9 1_455
C18 H18A Br3 0.98 2.96 3.770(3) 140.5 .
C21 H21A Br4 0.98 3.06 4.020(3) 166.4 2_665
C26 H26A Br10 0.98 3.10 4.020(3) 157.1 2_666
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
O4 Ge1 O1 C1 87.4(2) . . . . ?
O3 Ge1 O1 C1 167.10(16) . . . . ?
O2 Ge1 O1 C1 7.27(16) . . . . ?
Cl1 Ge1 O1 C1 -93.89(15) . . . . ?
O4 Ge1 O2 C2 -158.38(16) . . . . ?
O1 Ge1 O2 C2 -7.64(16) . . . . ?
O3 Ge1 O2 C2 -81.4(2) . . . . ?
Cl1 Ge1 O2 C2 98.86(15) . . . . ?
O4 Ge1 O3 C7 -8.19(15) . . . . ?
O1 Ge1 O3 C7 -158.98(16) . . . . ?
O2 Ge1 O3 C7 -85.1(2) . . . . ?
Cl1 Ge1 O3 C7 94.66(14) . . . . ?
O1 Ge1 O4 C8 87.25(19) . . . . ?
O3 Ge1 O4 C8 7.84(15) . . . . ?
O2 Ge1 O4 C8 167.37(16) . . . . ?
Cl1 Ge1 O4 C8 -91.52(15) . . . . ?
Ge1 O1 C1 C6 175.2(2) . . . . ?
Ge1 O1 C1 C2 -5.5(3) . . . . ?
Ge1 O2 C2 C3 -174.0(2) . . . . ?
Ge1 O2 C2 C1 6.5(3) . . . . ?
O1 C1 C2 O2 -0.7(3) . . . . ?
C6 C1 C2 O2 178.6(2) . . . . ?
O1 C1 C2 C3 179.7(2) . . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
O2 C2 C3 C4 -178.8(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
O2 C2 C3 Br3 1.8(3) . . . . ?
C1 C2 C3 Br3 -178.70(18) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
Br3 C3 C4 C5 178.89(19) . . . . ?
C2 C3 C4 Br4 179.10(18) . . . . ?
Br3 C3 C4 Br4 -1.5(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
Br4 C4 C5 C6 -179.08(19) . . . . ?
C3 C4 C5 Br5 -179.45(18) . . . . ?
Br4 C4 C5 Br5 0.9(3) . . . . ?
O1 C1 C6 C5 -179.8(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
O1 C1 C6 Br6 0.8(3) . . . . ?
C2 C1 C6 Br6 -178.48(18) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
Br5 C5 C6 C1 179.22(19) . . . . ?
C4 C5 C6 Br6 178.66(19) . . . . ?
Br5 C5 C6 Br6 -1.4(3) . . . . ?
Ge1 O3 C7 C12 -173.08(19) . . . . ?
Ge1 O3 C7 C8 6.8(2) . . . . ?
Ge1 O4 C8 C9 173.79(19) . . . . ?
Ge1 O4 C8 C7 -5.9(2) . . . . ?
O3 C7 C8 O4 -0.6(3) . . . . ?
C12 C7 C8 O4 179.3(2) . . . . ?
O3 C7 C8 C9 179.6(2) . . . . ?
C12 C7 C8 C9 -0.5(4) . . . . ?
O4 C8 C9 C10 179.4(2) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
O4 C8 C9 Br9 -2.7(3) . . . . ?
C7 C8 C9 Br9 176.99(17) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
Br9 C9 C10 C11 -176.64(18) . . . . ?
C8 C9 C10 Br10 -178.72(18) . . . . ?
Br9 C9 C10 Br10 3.5(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
Br10 C10 C11 C12 179.81(17) . . . . ?
C9 C10 C11 Br11 179.26(18) . . . . ?
Br10 C10 C11 Br11 -0.9(3) . . . . ?
O3 C7 C12 C11 -178.5(2) . . . . ?
C8 C7 C12 C11 1.6(3) . . . . ?
O3 C7 C12 Br12 2.2(3) . . . . ?
C8 C7 C12 Br12 -177.76(17) . . . . ?
C10 C11 C12 C7 -1.3(3) . . . . ?
Br11 C11 C12 C7 179.39(17) . . . . ?
C10 C11 C12 Br12 177.98(17) . . . . ?
Br11 C11 C12 Br12 -1.3(3) . . . . ?
C21 N1 C13 C14 -179.78(18) . . . . ?
C25 N1 C13 C14 58.2(2) . . . . ?
C17 N1 C13 C14 -60.3(2) . . . . ?
N1 C13 C14 C15 173.45(18) . . . . ?
C13 C14 C15 C16 171.7(2) . . . . ?
C21 N1 C17 C18 66.4(3) . . . . ?
C25 N1 C17 C18 -172.2(2) . . . . ?
C13 N1 C17 C18 -53.5(3) . . . . ?
N1 C17 C18 C19 -179.1(2) . . . . ?
C17 C18 C19 C20 -176.9(3) . . . . ?
C25 N1 C21 C22 50.9(3) . . . . ?
C17 N1 C21 C22 169.9(2) . . . . ?
C13 N1 C21 C22 -69.0(2) . . . . ?
N1 C21 C22 C23 177.7(2) . . . . ?
C21 C22 C23 C24 176.1(2) . . . . ?
C21 N1 C25 C26 55.3(3) . . . . ?
C17 N1 C25 C26 -64.0(3) . . . . ?
C13 N1 C25 C26 175.5(2) . . . . ?
N1 C25 C26 C27 -179.3(2) . . . . ?
C25 C26 C27 C28 64.6(3) . . . . ?
