# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bza2gebr4
_audit_block_doi                 10.5517/ccdc.csd.cc27zbh2
_database_code_depnum_ccdc_archive 'CCDC 2084734'
loop_
_citation_id
_citation_doi
_citation_year
1 https://doi.org/10.1039/D1TC02394B 2021
loop_
_audit_author_name
_audit_author_address
'Marta Morana'
;University of Pavia
Italy
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BZA2GeBr4
_chemical_formula_moiety         '4(Br3 Ge), 4(Br), 8(C7 H10 N)'
_chemical_formula_sum            'C56 H80 Br16 Ge4 N8'
_chemical_formula_weight         2434.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3697(3)
_cell_length_b                   11.0891(3)
_cell_length_c                   33.5429(10)
_cell_angle_alpha                99.4450(10)
_cell_angle_beta                 99.6420(10)
_cell_angle_gamma                89.9640(10)
_cell_volume                     4111.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7632
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.261
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            81151
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.419
_diffrn_reflns_theta_min         2.374
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11769
_reflns_number_total             16834
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.373
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         16834
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+192.0961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1833
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7868(13)
 0.2132(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3. Rigid bond restraints
 C2, C9, C14, C13, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36, C42, C37, C41, C40, C39, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C29, C30, C35, C34, C33, C32, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C16, C17, C18, C19, C20, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C42: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C50 \\sim C51 \\sim C56 \\sim C55 \\sim C54 \\sim C53 \\sim C52: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C29 \\sim C30 \\sim C35 \\sim C34 \\sim C33 \\sim C32 \\sim C31: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C3 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C29 \\sim C36 \\sim C50 \\sim C7: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C22(H22A,H22B), C29(H29A,H29B),
 C36(H36A,H36B), C7(H7D,H7E), C50(H50A,H50B)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C4(H4), C5(H5), C6(H6), C43(H43), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49), C52(H52), C53(H53), C54(H54),
 C55(H55), C56(H56)
5.c Idealised Me refined as rotating group:
 N1(H1C,H1D,H1E), N7(H7A,H7B,H7C), N15(H15A,H15B,H15C), N4(H4A,H4B,H4C),
 N5(H5A,H5B,H5C), N6(H6A,H6B,H6C), N43(H43A,H43B,H43C), N8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.73848(18) 0.25132(18) 0.00556(6) 0.0172(4) Uani 1 1 d . . . . .
Br1 Br 0.51512(16) 0.30281(16) 0.00021(6) 0.0215(4) Uani 1 1 d . . . . .
Br2 Br 0.71205(16) 0.21035(17) -0.09777(6) 0.0221(4) Uani 1 1 d . . . . .
Br3 Br 0.80547(16) 0.52036(17) 0.00031(6) 0.0247(4) Uani 1 1 d . . . . .
Br4 Br 0.77798(16) 0.28555(16) 0.08253(5) 0.0187(4) Uani 1 1 d . . . . .
Ge2 Ge 0.23219(18) 0.24830(18) -0.00541(6) 0.0180(4) Uani 1 1 d . . . . .
Br5 Br 0.19685(17) 0.21448(17) -0.08235(5) 0.0200(4) Uani 1 1 d . . . . .
Br6 Br 0.01500(16) 0.19602(17) -0.00016(6) 0.0249(4) Uani 1 1 d . . . . .
Br7 Br 0.30344(15) -0.02035(17) -0.00027(6) 0.0235(4) Uani 1 1 d . . . . .
Br8 Br 0.30813(17) 0.28939(17) 0.09758(6) 0.0220(4) Uani 1 1 d . . . . .
Ge3 Ge 0.23562(15) 0.25245(18) 0.50371(7) 0.0168(4) Uani 1 1 d . . . . .
Br9 Br 0.01756(13) 0.19736(15) 0.50017(6) 0.0159(3) Uani 1 1 d . . . . .
Br10 Br 0.27947(16) 0.29558(16) 0.58351(7) 0.0240(4) Uani 1 1 d . . . . .
Br11 Br 0.30567(14) -0.02198(14) 0.50019(6) 0.0187(4) Uani 1 1 d . . . . .
Br12 Br 0.21255(16) 0.19276(16) 0.40358(8) 0.0286(5) Uani 1 1 d . . . . .
Ge4 Ge 0.73099(15) 0.24715(18) 0.49588(7) 0.0192(4) Uani 1 1 d . . . . .
Br13 Br 0.80805(17) 0.30723(16) 0.59600(8) 0.0306(5) Uani 1 1 d . . . . .
Br14 Br 0.80357(14) 0.52171(14) 0.49983(6) 0.0166(3) Uani 1 1 d . . . . .
Br15 Br 0.51731(13) 0.30355(15) 0.49968(6) 0.0199(4) Uani 1 1 d . . . . .
Br16 Br 0.69505(15) 0.20428(17) 0.41584(7) 0.0248(4) Uani 1 1 d . . . . .
C1 C 0.5477(18) 0.0053(18) 0.0972(6) 0.031(5) Uani 1 1 d . . . . .
H1A H 0.472953 -0.044543 0.092662 0.037 Uiso 1 1 calc R U . . .
H1B H 0.610050 -0.046827 0.086585 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5848(16) 0.0505(17) 0.1410(7) 0.026(4) Uani 1 1 d . . . . .
C15 C 0.706(2) 0.075(3) 0.1588(7) 0.050(6) Uani 1 1 d . . . . .
H15 H 0.764539 0.058954 0.141796 0.060 Uiso 1 1 calc R U . . .
C4 C 0.742(3) 0.120(3) 0.1994(9) 0.083(12) Uani 1 1 d . . . . .
H4 H 0.822913 0.139742 0.210717 0.099 Uiso 1 1 calc R U . . .
C5 C 0.646(5) 0.136(4) 0.2244(10) 0.119(19) Uani 1 1 d . . . . .
H5 H 0.666113 0.164979 0.253013 0.143 Uiso 1 1 calc R U . . .
C6 C 0.539(4) 0.111(3) 0.2084(9) 0.079(11) Uani 1 1 d . . . . .
H6 H 0.480204 0.121183 0.225560 0.095 Uiso 1 1 calc R U . . .
C43 C 0.503(3) 0.070(2) 0.1675(7) 0.058(8) Uani 1 1 d . . . . .
H43 H 0.420750 0.055544 0.156989 0.070 Uiso 1 1 calc R U . . .
N1 N 0.5281(12) 0.1128(13) 0.0750(5) 0.022(3) Uani 1 1 d . . . . .
H1C H 0.501921 0.085656 0.047837 0.026 Uiso 1 1 calc R U . . .
H1D H 0.598029 0.156036 0.078210 0.026 Uiso 1 1 calc R U . . .
H1E H 0.472616 0.161702 0.085489 0.026 Uiso 1 1 calc R U . . .
N7 N 0.1324(13) 0.0369(14) 0.0772(4) 0.024(3) Uani 1 1 d . . . . .
H7A H 0.111708 0.026992 0.049405 0.029 Uiso 1 1 calc R U . . .
H7B H 0.168542 -0.031507 0.084357 0.029 Uiso 1 1 calc R U . . .
H7C H 0.183542 0.102469 0.086095 0.029 Uiso 1 1 calc R U . . .
C9 C 0.0519(15) 0.0815(19) 0.1430(7) 0.027(4) Uani 1 1 d . U . . .
C10 C 0.075(2) 0.203(2) 0.1627(8) 0.047(5) Uani 1 1 d . U . . .
H10 H 0.068644 0.269024 0.147624 0.056 Uiso 1 1 calc R U . . .
C11 C 0.106(2) 0.223(3) 0.2054(8) 0.057(6) Uani 1 1 d . U . . .
H11 H 0.127870 0.303915 0.219300 0.069 Uiso 1 1 calc R U . . .
C12 C 0.106(3) 0.128(3) 0.2286(9) 0.070(8) Uani 1 1 d . U . . .
H12 H 0.121340 0.143037 0.257755 0.083 Uiso 1 1 calc R U . . .
C13 C 0.083(3) 0.009(3) 0.2060(9) 0.068(8) Uani 1 1 d . U . . .
H13 H 0.087704 -0.058528 0.220190 0.082 Uiso 1 1 calc R U . . .
C14 C 0.055(2) -0.011(2) 0.1648(7) 0.049(6) Uani 1 1 d . U . . .
H14 H 0.035666 -0.091733 0.150798 0.059 Uiso 1 1 calc R U . . .
C2 C 0.0230(15) 0.0575(17) 0.0963(5) 0.022(4) Uiso 1 1 d . . . . .
H2A H -0.031199 -0.015215 0.087250 0.026 Uiso 1 1 calc R U . . .
H2B H -0.019277 0.128335 0.086774 0.026 Uiso 1 1 calc R U . . .
N15 N 0.0465(13) 0.6102(14) 0.0755(5) 0.027(4) Uani 1 1 d . . . . .
H15A H 0.035160 0.581035 0.048159 0.033 Uiso 1 1 calc R U . . .
H15B H 0.117607 0.652219 0.083160 0.033 Uiso 1 1 calc R U . . .
H15C H -0.013580 0.660990 0.081258 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0515(17) 0.5536(19) 0.1435(7) 0.028(4) Uani 1 1 d . U . . .
C17 C 0.165(2) 0.580(3) 0.1685(8) 0.052(6) Uani 1 1 d . U . . .
H17 H 0.235916 0.566408 0.157166 0.063 Uiso 1 1 calc R U . . .
C18 C 0.170(3) 0.624(3) 0.2092(8) 0.062(6) Uani 1 1 d . U . . .
H18 H 0.244867 0.644647 0.226517 0.074 Uiso 1 1 calc R U . . .
C19 C 0.061(3) 0.638(3) 0.2256(8) 0.069(7) Uani 1 1 d . U . . .
H19 H 0.064031 0.664994 0.254086 0.083 Uiso 1 1 calc R U . . .
C20 C -0.049(3) 0.612(3) 0.1997(8) 0.057(6) Uani 1 1 d . U . . .
H20 H -0.120840 0.627060 0.210243 0.068 Uiso 1 1 calc R U . . .
C21 C -0.0515(18) 0.566(2) 0.1589(7) 0.036(4) Uani 1 1 d . U . . .
H21 H -0.125534 0.541665 0.141623 0.043 Uiso 1 1 calc R U . . .
C3 C 0.0470(18) 0.5067(17) 0.0984(7) 0.032(4) Uani 1 1 d . U . . .
H3A H 0.117094 0.455933 0.094513 0.038 Uiso 1 1 calc R U . . .
H3B H -0.025895 0.454765 0.087712 0.038 Uiso 1 1 calc R U . . .
C22 C 0.5726(14) 0.5546(18) 0.0954(6) 0.023(4) Uani 1 1 d . . . . .
H22A H 0.616341 0.479524 0.087701 0.028 Uiso 1 1 calc R U . . .
H22B H 0.608706 0.622851 0.085482 0.028 Uiso 1 1 calc R U . . .
C23 C 0.5815(18) 0.582(2) 0.1404(6) 0.030(5) Uani 1 1 d . . . . .
C24 C 0.598(2) 0.7074(19) 0.1607(7) 0.036(5) Uani 1 1 d . . . . .
H24 H 0.603629 0.771076 0.145226 0.043 Uiso 1 1 calc R U . . .
C25 C 0.606(3) 0.734(3) 0.2020(9) 0.070(9) Uani 1 1 d . . . . .
H25 H 0.617313 0.815727 0.215959 0.084 Uiso 1 1 calc R U . . .
C26 C 0.597(3) 0.635(3) 0.2243(7) 0.067(10) Uani 1 1 d . . . . .
H26 H 0.606413 0.651464 0.253376 0.080 Uiso 1 1 calc R U . . .
C27 C 0.576(3) 0.530(3) 0.2067(8) 0.065(8) Uani 1 1 d . . . . .
H27 H 0.564437 0.468216 0.222331 0.078 Uiso 1 1 calc R U . . .
C28 C 0.570(2) 0.497(2) 0.1643(7) 0.043(6) Uani 1 1 d . . . . .
H28 H 0.558200 0.413181 0.151992 0.052 Uiso 1 1 calc R U . . .
N4 N 0.4420(12) 0.5367(14) 0.0759(4) 0.019(3) Uani 1 1 d . . . . .
H4A H 0.434861 0.532311 0.048288 0.023 Uiso 1 1 calc R U . . .
H4B H 0.400062 0.600920 0.086262 0.023 Uiso 1 1 calc R U . . .
H4C H 0.412676 0.466165 0.081535 0.023 Uiso 1 1 calc R U . . .
C29 C 0.0710(16) 0.0370(17) 0.5951(5) 0.022(4) Uiso 1 1 d . U . . .
H29A H 0.115406 0.102067 0.586352 0.026 Uiso 1 1 calc R U . . .
H29B H 0.103247 -0.042654 0.584521 0.026 Uiso 1 1 calc R U . . .
C30 C 0.0900(17) 0.0549(18) 0.6406(6) 0.026(4) Uani 1 1 d . U . . .
C31 C 0.114(2) 0.173(2) 0.6629(7) 0.039(5) Uani 1 1 d . U . . .
H31 H 0.117064 0.240757 0.648915 0.047 Uiso 1 1 calc R U . . .
C32 C 0.134(3) 0.191(3) 0.7050(8) 0.065(7) Uani 1 1 d . U . . .
H32 H 0.149318 0.270776 0.720549 0.078 Uiso 1 1 calc R U . . .
C33 C 0.131(3) 0.082(3) 0.7256(9) 0.075(8) Uani 1 1 d . U . . .
H33 H 0.148489 0.090499 0.754623 0.090 Uiso 1 1 calc R U . . .
C34 C 0.102(3) -0.026(3) 0.7031(9) 0.066(7) Uani 1 1 d . U . . .
H34 H 0.097397 -0.094722 0.716344 0.079 Uiso 1 1 calc R U . . .
C35 C 0.080(2) -0.043(2) 0.6607(7) 0.040(5) Uani 1 1 d . U . . .
H35 H 0.057883 -0.121530 0.645342 0.048 Uiso 1 1 calc R U . . .
N5 N -0.0560(12) 0.0399(13) 0.5773(6) 0.030(4) Uani 1 1 d . . . . .
H5A H -0.064251 0.028946 0.549456 0.036 Uiso 1 1 calc R U . . .
H5B H -0.085647 0.113527 0.586591 0.036 Uiso 1 1 calc R U . . .
H5C H -0.096849 -0.020849 0.584780 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5477(17) 0.0915(18) 0.5985(6) 0.028(4) Uiso 1 1 d . U . . .
H36A H 0.613932 0.139023 0.592145 0.034 Uiso 1 1 calc R U . . .
H36B H 0.472016 0.130828 0.589381 0.034 Uiso 1 1 calc R U . . .
C37 C 0.564(2) 0.0928(18) 0.6436(7) 0.031(4) Uani 1 1 d . U . . .
C38 C 0.462(2) 0.071(2) 0.6614(7) 0.039(4) Uani 1 1 d . U . . .
H38 H 0.385194 0.059280 0.644961 0.047 Uiso 1 1 calc R U . . .
C39 C 0.478(3) 0.068(3) 0.7024(9) 0.069(7) Uani 1 1 d . U . . .
H39 H 0.410128 0.054574 0.714651 0.083 Uiso 1 1 calc R U . . .
C40 C 0.585(3) 0.082(3) 0.7255(9) 0.080(8) Uani 1 1 d . U . . .
H40 H 0.594232 0.072832 0.753507 0.096 Uiso 1 1 calc R U . . .
C41 C 0.681(3) 0.111(3) 0.7092(9) 0.067(7) Uani 1 1 d . U . . .
H41 H 0.755210 0.133365 0.726546 0.080 Uiso 1 1 calc R U . . .
C42 C 0.670(2) 0.107(2) 0.6668(8) 0.044(5) Uani 1 1 d . U . . .
H42 H 0.739472 0.114666 0.654758 0.052 Uiso 1 1 calc R U . . .
N6 N 0.5457(12) -0.0365(14) 0.5758(6) 0.029(4) Uani 1 1 d . . . . .
H6A H 0.522611 -0.036487 0.548462 0.035 Uiso 1 1 calc R U . . .
H6B H 0.493235 -0.083376 0.584757 0.035 Uiso 1 1 calc R U . . .
H6C H 0.619911 -0.067581 0.580307 0.035 Uiso 1 1 calc R U . . .
N43 N 0.0300(11) 0.4630(12) 0.5738(5) 0.021(3) Uani 1 1 d . . . . .
H43A H 0.038561 0.462717 0.547271 0.025 Uiso 1 1 calc R U . . .
H43B H -0.044388 0.434047 0.574491 0.025 Uiso 1 1 calc R U . . .
H43C H 0.085544 0.414571 0.585485 0.025 Uiso 1 1 calc R U . . .
C44 C 0.0884(18) 0.5875(19) 0.6420(6) 0.028(4) Uani 1 1 d . . . . .
C45 C 0.003(2) 0.591(2) 0.6676(8) 0.044(6) Uani 1 1 d . . . . .
H45 H -0.078667 0.596466 0.656654 0.052 Uiso 1 1 calc R U . . .
C46 C 0.039(3) 0.585(3) 0.7093(10) 0.072(9) Uani 1 1 d . . . . .
H46 H -0.018463 0.589516 0.727192 0.087 Uiso 1 1 calc R U . . .
C47 C 0.162(3) 0.574(2) 0.7243(9) 0.058(7) Uani 1 1 d . . . . .
H47 H 0.188332 0.565878 0.752136 0.070 Uiso 1 1 calc R U . . .
C48 C 0.244(3) 0.574(2) 0.6983(9) 0.062(8) Uani 1 1 d . . . . .
H48 H 0.326917 0.571132 0.708529 0.075 Uiso 1 1 calc R U . . .
C49 C 0.206(2) 0.580(2) 0.6575(8) 0.045(6) Uani 1 1 d . . . . .
H49 H 0.263104 0.578348 0.639779 0.054 Uiso 1 1 calc R U . . .
C7 C 0.0465(17) 0.5897(16) 0.5967(7) 0.029(5) Uani 1 1 d . . . . .
H7D H -0.029828 0.632779 0.592947 0.035 Uiso 1 1 calc R U . . .
H7E H 0.106240 0.634585 0.585965 0.035 Uiso 1 1 calc R U . . .
C50 C 0.5260(17) 0.5402(18) 0.5969(6) 0.027(4) Uiso 1 1 d . U . . .
H50A H 0.473198 0.606470 0.589020 0.032 Uiso 1 1 calc R U . . .
H50B H 0.481371 0.461420 0.587049 0.032 Uiso 1 1 calc R U . . .
C51 C 0.5590(19) 0.558(2) 0.6418(7) 0.031(4) Uani 1 1 d . U . . .
C52 C 0.587(2) 0.671(2) 0.6654(8) 0.048(5) Uani 1 1 d . U . . .
H52 H 0.584997 0.741771 0.652758 0.058 Uiso 1 1 calc R U . . .
C53 C 0.620(2) 0.682(3) 0.7084(9) 0.061(6) Uani 1 1 d . U . . .
H53 H 0.637125 0.760757 0.724574 0.073 Uiso 1 1 calc R U . . .
C54 C 0.627(3) 0.586(4) 0.7262(9) 0.072(7) Uani 1 1 d . U . . .
H54 H 0.653606 0.594935 0.754950 0.087 Uiso 1 1 calc R U . . .
C55 C 0.598(2) 0.475(3) 0.7042(9) 0.062(6) Uani 1 1 d . U . . .
H55 H 0.598833 0.406853 0.718086 0.074 Uiso 1 1 calc R U . . .
C56 C 0.566(2) 0.457(2) 0.6624(8) 0.045(5) Uani 1 1 d . U . . .
H56 H 0.549260 0.376535 0.647444 0.054 Uiso 1 1 calc R U . . .
N8 N 0.6335(13) 0.5405(13) 0.5772(6) 0.035(4) Uani 1 1 d . . . . .
H8A H 0.611017 0.545586 0.550242 0.042 Uiso 1 1 calc R U . . .
H8B H 0.673494 0.470307 0.579635 0.042 Uiso 1 1 calc R U . . .
H8C H 0.681801 0.605934 0.589808 0.042 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 Br1 2.586(3) . ?
Ge1 Br4 2.510(3) . ?
Ge1 Br7 2.577(3) 2_655 ?
Br3 Ge2 2.583(3) 2_665 ?
Ge2 Br5 2.510(3) . ?
Ge2 Br6 2.578(3) . ?
Ge3 Br9 2.532(2) . ?
Ge3 Br10 2.603(3) . ?
Ge3 Br14 2.562(2) 2_666 ?
Br11 Ge4 2.560(2) 2_656 ?
Ge4 Br15 2.527(2) . ?
Ge4 Br16 2.610(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C8 1.46(3) . ?
C1 N1 1.50(2) . ?
C8 C15 1.41(3) . ?
C8 C43 1.38(3) . ?
C15 H15 0.9500 . ?
C15 C4 1.36(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.47(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.26(6) . ?
C6 H6 0.9500 . ?
C6 C43 1.36(4) . ?
C43 H43 0.9500 . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
N7 C2 1.49(2) . ?
C9 C10 1.41(3) . ?
C9 C14 1.35(3) . ?
C9 C2 1.52(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.41(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.41(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.35(3) . ?
C14 H14 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N15 H15A 0.9100 . ?
N15 H15B 0.9100 . ?
N15 H15C 0.9100 . ?
N15 C3 1.48(2) . ?
C16 C17 1.42(3) . ?
C16 C21 1.36(3) . ?
C16 C3 1.51(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.36(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.43(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.40(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.38(3) . ?
C21 H21 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.48(3) . ?
C22 N4 1.52(2) . ?
C23 C24 1.44(3) . ?
C23 C28 1.36(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.36(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.44(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.22(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.40(3) . ?
C28 H28 0.9500 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.49(3) . ?
C29 N5 1.47(2) . ?
C30 C31 1.40(3) . ?
C30 C35 1.38(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.37(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.49(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.32(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.38(3) . ?
C35 H35 0.9500 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.49(3) . ?
C36 N6 1.49(2) . ?
C37 C38 1.42(3) . ?
C37 C42 1.32(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.37(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.32(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.36(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.40(4) . ?
C42 H42 0.9500 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
N43 H43A 0.9100 . ?
N43 H43B 0.9100 . ?
N43 H43C 0.9100 . ?
N43 C7 1.48(2) . ?
C44 C45 1.39(3) . ?
C44 C49 1.36(3) . ?
C44 C7 1.52(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.40(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.42(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.38(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.37(4) . ?
C49 H49 0.9500 . ?
C7 H7D 0.9900 . ?
C7 H7E 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.47(3) . ?
C50 N8 1.48(2) . ?
C51 C52 1.38(3) . ?
C51 C56 1.41(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.41(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.30(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.34(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.37(4) . ?
C56 H56 0.9500 . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 H8C 0.9100 . ?

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
Br4 Ge1 Br1 94.48(9) . . ?
Br4 Ge1 Br7 92.92(9) . 2_655 ?
Br7 Ge1 Br1 93.14(9) 2_655 . ?
Br5 Ge2 Br3 92.73(9) . 2_665 ?
Br5 Ge2 Br6 94.74(9) . . ?
Br6 Ge2 Br3 93.25(9) . 2_665 ?
Br9 Ge3 Br10 93.90(8) . . ?
Br9 Ge3 Br14 93.85(8) . 2_666 ?
Br14 Ge3 Br10 91.92(9) 2_666 . ?
Br11 Ge4 Br16 92.26(9) 2_656 . ?
Br15 Ge4 Br11 93.78(8) . 2_656 ?
Br15 Ge4 Br16 93.86(9) . . ?
H1A C1 H1B 108.3 . . ?
C8 C1 H1A 109.9 . . ?
C8 C1 H1B 109.9 . . ?
C8 C1 N1 108.8(16) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C15 C8 C1 122.3(19) . . ?
C43 C8 C1 122(2) . . ?
C43 C8 C15 116(2) . . ?
C8 C15 H15 118.4 . . ?
C4 C15 C8 123(3) . . ?
C4 C15 H15 118.4 . . ?
C15 C4 H4 122.2 . . ?
C15 C4 C5 116(3) . . ?
C5 C4 H4 122.2 . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 121(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 118.4 . . ?
C5 C6 C43 123(3) . . ?
C43 C6 H6 118.4 . . ?
C8 C43 H43 119.4 . . ?
C6 C43 C8 121(3) . . ?
C6 C43 H43 119.4 . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1D 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
H7A N7 H7B 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
C2 N7 H7A 109.5 . . ?
C2 N7 H7B 109.5 . . ?
C2 N7 H7C 109.5 . . ?
C10 C9 C2 118(2) . . ?
C14 C9 C10 121(2) . . ?
C14 C9 C2 121(2) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 C9 117(2) . . ?
C11 C10 H10 121.4 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122(2) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 122.0 . . ?
C13 C12 C11 116(3) . . ?
C13 C12 H12 122.0 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 122(3) . . ?
C14 C13 H13 119.1 . . ?
C9 C14 H14 119.2 . . ?
C13 C14 C9 122(3) . . ?
C13 C14 H14 119.2 . . ?
N7 C2 C9 112.2(14) . . ?
N7 C2 H2A 109.2 . . ?
N7 C2 H2B 109.2 . . ?
C9 C2 H2A 109.2 . . ?
C9 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
H15A N15 H15B 109.5 . . ?
H15A N15 H15C 109.5 . . ?
H15B N15 H15C 109.5 . . ?
C3 N15 H15A 109.5 . . ?
C3 N15 H15B 109.5 . . ?
C3 N15 H15C 109.5 . . ?
C17 C16 C3 118.1(19) . . ?
C21 C16 C17 122(2) . . ?
C21 C16 C3 119.4(18) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 119(2) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119(2) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119(3) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 120(2) . . ?
C16 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N15 C3 C16 110.3(16) . . ?
N15 C3 H3A 109.6 . . ?
N15 C3 H3B 109.6 . . ?
C16 C3 H3A 109.6 . . ?
C16 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
H22A C22 H22B 108.3 . . ?
C23 C22 H22A 109.9 . . ?
C23 C22 H22B 109.9 . . ?
C23 C22 N4 109.0(14) . . ?
N4 C22 H22A 109.9 . . ?
N4 C22 H22B 109.9 . . ?
C24 C23 C22 119(2) . . ?
C28 C23 C22 124(2) . . ?
C28 C23 C24 117(2) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 119(2) . . ?
C26 C25 H25 120.7 . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121(2) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122(3) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C27 121(2) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C22 N4 H4A 109.5 . . ?
C22 N4 H4B 109.5 . . ?
C22 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
N5 C29 H29A 109.2 . . ?
N5 C29 H29B 109.2 . . ?
N5 C29 C30 111.9(16) . . ?
C31 C30 C29 119.0(18) . . ?
C35 C30 C29 120.6(19) . . ?
C35 C30 C31 120(2) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 120(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118(3) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119(3) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 119.0 . . ?
C33 C34 C35 122(3) . . ?
C35 C34 H34 119.0 . . ?
C30 C35 C34 120(2) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C29 N5 H5A 109.5 . . ?
C29 N5 H5B 109.5 . . ?
C29 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 N6 110.9(16) . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
C38 C37 C36 118.8(19) . . ?
C42 C37 C36 121(2) . . ?
C42 C37 C38 120(2) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 119(2) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121(3) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120(2) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 119(2) . . ?
C37 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C36 N6 H6A 109.5 . . ?
C36 N6 H6B 109.5 . . ?
C36 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
H43A N43 H43B 109.5 . . ?
H43A N43 H43C 109.5 . . ?
H43B N43 H43C 109.5 . . ?
C7 N43 H43A 109.5 . . ?
C7 N43 H43B 109.5 . . ?
C7 N43 H43C 109.5 . . ?
C45 C44 C7 118.6(19) . . ?
C49 C44 C45 120(2) . . ?
C49 C44 C7 121.3(19) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.9 . . ?
C45 C46 C47 118(3) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 120(3) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120(3) . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 122(3) . . ?
C44 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
N43 C7 C44 109.9(15) . . ?
N43 C7 H7D 109.7 . . ?
N43 C7 H7E 109.7 . . ?
C44 C7 H7D 109.7 . . ?
C44 C7 H7E 109.7 . . ?
H7D C7 H7E 108.2 . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C51 C50 N8 111.0(17) . . ?
N8 C50 H50A 109.4 . . ?
N8 C50 H50B 109.4 . . ?
C52 C51 C50 123(2) . . ?
C52 C51 C56 117(2) . . ?
C56 C51 C50 120(2) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120(2) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.5 . . ?
C54 C53 C52 121(3) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120(3) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.0 . . ?
C54 C55 C56 122(3) . . ?
C56 C55 H55 119.0 . . ?
C51 C56 H56 120.3 . . ?
C55 C56 C51 119(3) . . ?
C55 C56 H56 120.3 . . ?
C50 N8 H8A 109.5 . . ?
C50 N8 H8B 109.5 . . ?
C50 N8 H8C 109.5 . . ?
H8A N8 H8B 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 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
C1 C8 C15 C4 178(3) . . . . ?
C1 C8 C43 C6 179(2) . . . . ?
C8 C15 C4 C5 3(5) . . . . ?
C15 C8 C43 C6 0(4) . . . . ?
C15 C4 C5 C6 -2(6) . . . . ?
C4 C5 C6 C43 -1(7) . . . . ?
C5 C6 C43 C8 2(6) . . . . ?
C43 C8 C15 C4 -3(4) . . . . ?
N1 C1 C8 C15 -89(2) . . . . ?
N1 C1 C8 C43 92(2) . . . . ?
C9 C10 C11 C12 -5(4) . . . . ?
C10 C9 C14 C13 -3(4) . . . . ?
C10 C9 C2 N7 90(2) . . . . ?
C10 C11 C12 C13 5(4) . . . . ?
C11 C12 C13 C14 -4(5) . . . . ?
C12 C13 C14 C9 3(5) . . . . ?
C14 C9 C10 C11 3(3) . . . . ?
C14 C9 C2 N7 -91(2) . . . . ?
C2 C9 C10 C11 -177.3(19) . . . . ?
C2 C9 C14 C13 178(2) . . . . ?
C16 C17 C18 C19 2(4) . . . . ?
C17 C16 C21 C20 5(4) . . . . ?
C17 C16 C3 N15 -88(2) . . . . ?
C17 C18 C19 C20 -3(5) . . . . ?
C18 C19 C20 C21 4(4) . . . . ?
C19 C20 C21 C16 -5(4) . . . . ?
C21 C16 C17 C18 -3(4) . . . . ?
C21 C16 C3 N15 94(2) . . . . ?
C3 C16 C17 C18 179(2) . . . . ?
C3 C16 C21 C20 -178(2) . . . . ?
C22 C23 C24 C25 180(2) . . . . ?
C22 C23 C28 C27 -178(2) . . . . ?
C23 C24 C25 C26 0(4) . . . . ?
C24 C23 C28 C27 -1(4) . . . . ?
C24 C25 C26 C27 -3(5) . . . . ?
C25 C26 C27 C28 5(5) . . . . ?
C26 C27 C28 C23 -3(5) . . . . ?
C28 C23 C24 C25 2(4) . . . . ?
N4 C22 C23 C24 -99(2) . . . . ?
N4 C22 C23 C28 78(3) . . . . ?
C29 C30 C31 C32 -179(2) . . . . ?
C29 C30 C35 C34 177(2) . . . . ?
C30 C31 C32 C33 1(4) . . . . ?
C31 C30 C35 C34 -5(4) . . . . ?
C31 C32 C33 C34 -4(5) . . . . ?
C32 C33 C34 C35 2(5) . . . . ?
C33 C34 C35 C30 2(5) . . . . ?
C35 C30 C31 C32 3(4) . . . . ?
N5 C29 C30 C31 -93(2) . . . . ?
N5 C29 C30 C35 85(2) . . . . ?
C36 C37 C38 C39 178(2) . . . . ?
C36 C37 C42 C41 178(2) . . . . ?
C37 C38 C39 C40 -1(5) . . . . ?
C38 C37 C42 C41 -5(3) . . . . ?
C38 C39 C40 C41 5(6) . . . . ?
C39 C40 C41 C42 -9(5) . . . . ?
C40 C41 C42 C37 10(4) . . . . ?
C42 C37 C38 C39 1(3) . . . . ?
N6 C36 C37 C38 -82(2) . . . . ?
N6 C36 C37 C42 94(2) . . . . ?
C44 C45 C46 C47 -1(4) . . . . ?
C45 C44 C49 C48 0(4) . . . . ?
C45 C44 C7 N43 -93(2) . . . . ?
C45 C46 C47 C48 3(4) . . . . ?
C46 C47 C48 C49 -3(4) . . . . ?
C47 C48 C49 C44 1(4) . . . . ?
C49 C44 C45 C46 0(4) . . . . ?
C49 C44 C7 N43 86(2) . . . . ?
C7 C44 C45 C46 178(2) . . . . ?
C7 C44 C49 C48 -178(2) . . . . ?
C50 C51 C52 C53 -179(2) . . . . ?
C50 C51 C56 C55 180(2) . . . . ?
C51 C52 C53 C54 2(4) . . . . ?
C52 C51 C56 C55 1(3) . . . . ?
C52 C53 C54 C55 -3(5) . . . . ?
C53 C54 C55 C56 4(5) . . . . ?
C54 C55 C56 C51 -3(4) . . . . ?
C56 C51 C52 C53 -1(3) . . . . ?
N8 C50 C51 C52 80(2) . . . . ?
N8 C50 C51 C56 -98(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7868(13)
2 0.2132(13)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pea2gebr4_1_0m
_audit_block_doi                 10.5517/ccdc.csd.cc27zbk4
_database_code_depnum_ccdc_archive 'CCDC 2084736'
loop_
_citation_id
_citation_doi
_citation_year
1 https://doi.org/10.1039/D1TC02394B 2021
loop_
_audit_author_name
_audit_author_address
'Marta Morana'
;University of Pavia
Italy
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_audit_creation_date             2021-03-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br3 Ge, 2(C8 H12 N), Br'
_chemical_formula_sum            'C16 H24 Br4 Ge N2'
_chemical_formula_weight         636.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3334(16)
_cell_length_b                   11.4374(18)
_cell_length_c                   17.181(3)
_cell_angle_alpha                80.465(8)
_cell_angle_beta                 74.825(7)
_cell_angle_gamma                89.988(7)
_cell_volume                     2117.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7632
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.995
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1065 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.7042.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull whiteish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1855
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.572
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                35210
_reflns_number_total             69489
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.568
_refine_diff_density_min         -2.378
_refine_diff_density_rms         0.300
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         69489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2222
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.735(4)
 0.265(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C0(H0A,H0B), C00J(H00,HB), C00L(H00P,H00Q), C00M(H00S,H00U),
 C00P(H00D,H00E), C00S(H2,HC), C00U(H00I,H00J)
3.b Aromatic/amide H refined with riding coordinates:
 C00K(H00O), C00N(H00N), C00Q(H1), C00R(H00R), C00T(H00T), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A)
3.c Idealised Me refined as rotating group:
 N00B(H00F,H00G,H00H), N00C(H00A,H00B,H00C), N00D(H00K,H00L,H00M), N00E(H00Y,H,
 HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br01 Br 0.82066(14) 0.78636(13) 0.32604(10) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.9137(12) 0.4331(11) 0.6790(9) 0.016(3) Uani 1 1 d . . . . .
H1A H 0.969615 0.386836 0.642305 0.019 Uiso 1 1 calc R U . . .
H1B H 0.828719 0.412171 0.679431 0.019 Uiso 1 1 calc R U . . .
C0 C 0.9688(12) 0.9415(12) 0.6850(9) 0.018(3) Uani 1 1 d . . . . .
H0A H 1.012369 1.017811 0.682028 0.021 Uiso 1 1 calc R U . . .
H0B H 1.027006 0.890924 0.653541 0.021 Uiso 1 1 calc R U . . .
Ge0 Ge 0.76743(13) 0.75670(12) 0.48184(9) 0.0159(4) Uani 1 1 d . . . . .
Br02 Br 0.18704(14) 0.68718(13) 0.68576(10) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.3412(15) 0.8771(14) 0.8259(11) 0.021(4) Uani 1 1 d . . . . .
Br03 Br 0.68670(13) 0.72048(13) 0.68503(10) 0.0183(3) Uani 1 1 d . . . . .
Br04 Br 0.32007(14) 0.79940(13) 0.32598(10) 0.0189(3) Uani 1 1 d . . . . .
Br05 Br 0.48278(12) 0.69980(12) 0.49120(9) 0.0175(3) Uani 1 1 d . . . . .
Br06 Br 0.29728(12) 0.96695(11) 0.49726(9) 0.0185(3) Uani 1 1 d . . . . .
Br07 Br 0.79745(12) 0.53437(11) 0.49754(9) 0.0187(3) Uani 1 1 d . . . . .
Br08 Br 0.98271(12) 0.80508(12) 0.49124(9) 0.0178(3) Uani 1 1 d . . . . .
Ge9 Ge 0.26714(13) 0.75207(12) 0.48170(9) 0.0160(4) Uani 1 1 d . . . . .
N00B N 0.8633(10) 0.9642(10) 0.6475(7) 0.017(2) Uani 1 1 d . . . . .
H00F H 0.892469 0.989099 0.592599 0.021 Uiso 1 1 calc R U . . .
H00G H 0.817173 1.021214 0.670224 0.021 Uiso 1 1 calc R U . . .
H00H H 0.816508 0.896099 0.656985 0.021 Uiso 1 1 calc R U . . .
N00C N 0.9410(10) 0.5638(9) 0.6470(7) 0.018(3) Uani 1 1 d . . . . .
H00A H 0.959438 0.576967 0.591350 0.021 Uiso 1 1 calc R U . . .
H00B H 1.005810 0.588467 0.663144 0.021 Uiso 1 1 calc R U . . .
H00C H 0.874400 0.604872 0.667176 0.021 Uiso 1 1 calc R U . . .
N00D N 0.4402(10) 0.8647(9) 0.6479(7) 0.017(3) Uani 1 1 d . . . . .
H00K H 0.452373 0.877566 0.592582 0.021 Uiso 1 1 calc R U . . .
H00L H 0.376622 0.810846 0.671567 0.021 Uiso 1 1 calc R U . . .
H00M H 0.509116 0.836329 0.660502 0.021 Uiso 1 1 calc R U . . .
N00E N 0.3625(10) 0.4610(10) 0.6482(7) 0.019(3) Uani 1 1 d . . . . .
H00Y H 0.389468 0.462369 0.593295 0.023 Uiso 1 1 calc R U . . .
H H 0.315823 0.524474 0.657871 0.023 Uiso 1 1 calc R U . . .
HA H 0.316832 0.392775 0.672217 0.023 Uiso 1 1 calc R U . . .
C00I C 0.3445(15) 0.3821(14) 0.8278(11) 0.022(4) Uani 1 1 d . . . . .
C00J C 0.4259(15) 0.4847(13) 0.7735(10) 0.021(3) Uani 1 1 d . . . . .
H00 H 0.497785 0.494693 0.794826 0.025 Uiso 1 1 calc R U . . .
HB H 0.380275 0.558383 0.775788 0.025 Uiso 1 1 calc R U . . .
C00K C 0.2177(15) 0.8971(15) 0.8534(10) 0.022(4) Uani 1 1 d . . . . .
H00O H 0.187766 0.971508 0.835357 0.027 Uiso 1 1 calc R U . . .
C00L C 0.4252(15) 0.9712(14) 0.7652(11) 0.025(4) Uani 1 1 d . . . . .
H00P H 0.510953 0.954148 0.765042 0.031 Uiso 1 1 calc R U . . .
H00Q H 0.407828 1.049084 0.782725 0.031 Uiso 1 1 calc R U . . .
C00M C 0.4115(14) 0.9784(13) 0.6789(9) 0.023(3) Uani 1 1 d . . . . .
H00S H 0.326524 0.998071 0.678552 0.028 Uiso 1 1 calc R U . . .
H00U H 0.467023 1.042958 0.641930 0.028 Uiso 1 1 calc R U . . .
C00N C 0.8855(17) 1.0476(14) 0.8545(11) 0.025(4) Uani 1 1 d . . . . .
H00N H 0.970951 1.066533 0.839276 0.030 Uiso 1 1 calc R U . . .
C00O C 0.8414(14) 0.9527(13) 0.8282(10) 0.018(3) Uani 1 1 d . . . . .
C00P C 0.9294(15) 0.4011(13) 0.7656(11) 0.023(4) Uani 1 1 d . . . . .
H00D H 0.914482 0.314348 0.783921 0.028 Uiso 1 1 calc R U . . .
H00E H 1.015067 0.420674 0.764151 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.2175(15) 0.3907(15) 0.8502(11) 0.023(4) Uani 1 1 d . . . . .
H1 H 0.183304 0.462723 0.832126 0.028 Uiso 1 1 calc R U . . .
C00R C 0.8903(16) 0.5527(15) 0.8584(11) 0.027(4) Uani 1 1 d . . . . .
H00R H 0.975671 0.572138 0.843058 0.032 Uiso 1 1 calc R U . . .
C00S C 0.4707(12) 0.4665(13) 0.6835(9) 0.020(3) Uani 1 1 d . . . . .
H2 H 0.528035 0.533017 0.651173 0.024 Uiso 1 1 calc R U . . .
HC H 0.514687 0.391904 0.680613 0.024 Uiso 1 1 calc R U . . .
C00T C 0.7191(16) 0.4363(16) 0.8515(11) 0.028(4) Uani 1 1 d . . . . .
H00T H 0.686397 0.375666 0.830425 0.033 Uiso 1 1 calc R U . . .
C00U C 0.9254(16) 0.8810(15) 0.7735(11) 0.028(4) Uani 1 1 d . . . . .
H00I H 0.882432 0.804594 0.775767 0.033 Uiso 1 1 calc R U . . .
H00J H 0.997698 0.862904 0.794780 0.033 Uiso 1 1 calc R U . . .
C00V C 0.8063(19) 1.1153(16) 0.9028(12) 0.034(5) Uani 1 1 d . . . . .
H00V H 0.838046 1.180429 0.920086 0.041 Uiso 1 1 calc R U . . .
C00W C 0.8106(19) 0.6144(16) 0.9127(12) 0.036(5) Uani 1 1 d . . . . .
H00W H 0.842286 0.675863 0.933561 0.043 Uiso 1 1 calc R U . . .
C00X C 0.1371(17) 0.8099(15) 0.9068(11) 0.029(4) Uani 1 1 d . . . . .
H00X H 0.052278 0.824047 0.922957 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.8454(15) 0.4637(13) 0.8271(10) 0.020(4) Uani 1 1 d . . . . .
C00Z C 0.6870(18) 0.5870(16) 0.9360(11) 0.032(4) Uani 1 1 d . . . . .
H00Z H 0.633094 0.629494 0.972472 0.038 Uiso 1 1 calc R U . . .
C010 C 0.7142(16) 0.9249(15) 0.8523(10) 0.023(4) Uani 1 1 d . . . . .
H010 H 0.682135 0.859258 0.835682 0.028 Uiso 1 1 calc R U . . .
C011 C 0.6355(16) 0.9950(15) 0.9010(11) 0.028(4) Uani 1 1 d . . . . .
H011 H 0.549759 0.977380 0.916837 0.033 Uiso 1 1 calc R U . . .
C012 C 0.6824(19) 1.0894(16) 0.9259(11) 0.033(5) Uani 1 1 d . . . . .
H012 H 0.628970 1.136561 0.959049 0.040 Uiso 1 1 calc R U . . .
C013 C 0.3837(17) 0.7692(15) 0.8562(11) 0.027(4) Uani 1 1 d . . . . .
H013 H 0.468342 0.754800 0.839299 0.032 Uiso 1 1 calc R U . . .
C014 C 0.1404(18) 0.2975(16) 0.8978(12) 0.032(4) Uani 1 1 d . . . . .
H014 H 0.054257 0.305293 0.911086 0.039 Uiso 1 1 calc R U . . .
C015 C 0.3143(17) 0.1812(15) 0.9056(11) 0.028(4) Uani 1 1 d . . . . .
H015 H 0.347632 0.109437 0.924970 0.033 Uiso 1 1 calc R U . . .
C016 C 0.6421(16) 0.4969(16) 0.9059(11) 0.029(4) Uani 1 1 d . . . . .
H016 H 0.556891 0.476257 0.922902 0.035 Uiso 1 1 calc R U . . .
C017 C 0.3925(17) 0.2755(15) 0.8562(11) 0.027(4) Uani 1 1 d . . . . .
H017 H 0.478529 0.266875 0.841875 0.032 Uiso 1 1 calc R U . . .
C018 C 0.1790(18) 0.7026(15) 0.9368(11) 0.030(4) Uani 1 1 d . . . . .
H018 H 0.124163 0.643752 0.974402 0.036 Uiso 1 1 calc R U . . .
C019 C 0.3038(18) 0.6827(15) 0.9106(11) 0.030(4) Uani 1 1 d . . . . .
H019 H 0.334157 0.609389 0.930269 0.036 Uiso 1 1 calc R U . . .
C01A C 0.1885(18) 0.1925(16) 0.9261(12) 0.034(5) Uani 1 1 d . . . . .
H01A H 0.135619 0.128650 0.959504 0.041 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
Br01 Ge0 2.549(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 N00C 1.507(15) . ?
C1 C00P 1.53(2) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 N00B 1.503(17) . ?
C0 C00U 1.51(2) . ?
Ge0 Br07 2.5446(19) . ?
Ge0 Br08 2.554(2) . ?
C2 C00K 1.39(2) . ?
C2 C00L 1.50(2) . ?
C2 C013 1.39(2) . ?
Br04 Ge9 2.548(2) . ?
Br05 Ge9 2.556(2) . ?
Br06 Ge9 2.5483(19) . ?
N00B H00F 0.9100 . ?
N00B H00G 0.9100 . ?
N00B H00H 0.9100 . ?
N00C H00A 0.9100 . ?
N00C H00B 0.9100 . ?
N00C H00C 0.9100 . ?
N00D H00K 0.9100 . ?
N00D H00L 0.9100 . ?
N00D H00M 0.9100 . ?
N00D C00M 1.490(17) . ?
N00E H00Y 0.9100 . ?
N00E H 0.9100 . ?
N00E HA 0.9100 . ?
N00E C00S 1.509(17) . ?
C00I C00J 1.51(2) . ?
C00I C00Q 1.40(2) . ?
C00I C017 1.40(2) . ?
C00J H00 0.9900 . ?
C00J HB 0.9900 . ?
C00J C00S 1.55(2) . ?
C00K H00O 0.9500 . ?
C00K C00X 1.39(2) . ?
C00L H00P 0.9900 . ?
C00L H00Q 0.9900 . ?
C00L C00M 1.52(2) . ?
C00M H00S 0.9900 . ?
C00M H00U 0.9900 . ?
C00N H00N 0.9500 . ?
C00N C00O 1.38(2) . ?
C00N C00V 1.38(2) . ?
C00O C00U 1.50(2) . ?
C00O C010 1.41(2) . ?
C00P H00D 0.9900 . ?
C00P H00E 0.9900 . ?
C00P C00Y 1.50(2) . ?
C00Q H1 0.9500 . ?
C00Q C014 1.38(2) . ?
C00R H00R 0.9500 . ?
C00R C00W 1.40(3) . ?
C00R C00Y 1.38(2) . ?
C00S H2 0.9900 . ?
C00S HC 0.9900 . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.40(2) . ?
C00T C016 1.38(2) . ?
C00U H00I 0.9900 . ?
C00U H00J 0.9900 . ?
C00V H00V 0.9500 . ?
C00V C012 1.37(3) . ?
C00W H00W 0.9500 . ?
C00W C00Z 1.37(3) . ?
C00X H00X 0.9500 . ?
C00X C018 1.38(2) . ?
C00Z H00Z 0.9500 . ?
C00Z C016 1.38(3) . ?
C010 H010 0.9500 . ?
C010 C011 1.40(2) . ?
C011 H011 0.9500 . ?
C011 C012 1.38(3) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C013 C019 1.39(2) . ?
C014 H014 0.9500 . ?
C014 C01A 1.39(3) . ?
C015 H015 0.9500 . ?
C015 C017 1.40(2) . ?
C015 C01A 1.39(3) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C019 1.40(3) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?

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
H1A C1 H1B 108.1 . . ?
N00C C1 H1A 109.5 . . ?
N00C C1 H1B 109.5 . . ?
N00C C1 C00P 110.7(11) . . ?
C00P C1 H1A 109.5 . . ?
C00P C1 H1B 109.5 . . ?
H0A C0 H0B 108.0 . . ?
N00B C0 H0A 109.4 . . ?
N00B C0 H0B 109.4 . . ?
N00B C0 C00U 111.3(12) . . ?
C00U C0 H0A 109.4 . . ?
C00U C0 H0B 109.4 . . ?
Br01 Ge0 Br08 96.11(7) . . ?
Br07 Ge0 Br01 93.83(7) . . ?
Br07 Ge0 Br08 93.45(7) . . ?
C00K C2 C00L 119.8(15) . . ?
C00K C2 C013 118.3(16) . . ?
C013 C2 C00L 121.9(15) . . ?
Br04 Ge9 Br05 96.18(7) . . ?
Br04 Ge9 Br06 93.91(7) . . ?
Br06 Ge9 Br05 93.20(7) . . ?
C0 N00B H00F 109.5 . . ?
C0 N00B H00G 109.5 . . ?
C0 N00B H00H 109.5 . . ?
H00F N00B H00G 109.5 . . ?
H00F N00B H00H 109.5 . . ?
H00G N00B H00H 109.5 . . ?
C1 N00C H00A 109.5 . . ?
C1 N00C H00B 109.5 . . ?
C1 N00C H00C 109.5 . . ?
H00A N00C H00B 109.5 . . ?
H00A N00C H00C 109.5 . . ?
H00B N00C H00C 109.5 . . ?
H00K N00D H00L 109.5 . . ?
H00K N00D H00M 109.5 . . ?
H00L N00D H00M 109.5 . . ?
C00M N00D H00K 109.5 . . ?
C00M N00D H00L 109.5 . . ?
C00M N00D H00M 109.5 . . ?
H00Y N00E H 109.5 . . ?
H00Y N00E HA 109.5 . . ?
H N00E HA 109.5 . . ?
C00S N00E H00Y 109.5 . . ?
C00S N00E H 109.5 . . ?
C00S N00E HA 109.5 . . ?
C00Q C00I C00J 120.3(15) . . ?
C00Q C00I C017 117.9(15) . . ?
C017 C00I C00J 121.7(15) . . ?
C00I C00J H00 109.1 . . ?
C00I C00J HB 109.1 . . ?
C00I C00J C00S 112.7(13) . . ?
H00 C00J HB 107.8 . . ?
C00S C00J H00 109.1 . . ?
C00S C00J HB 109.1 . . ?
C2 C00K H00O 119.5 . . ?
C2 C00K C00X 121.0(16) . . ?
C00X C00K H00O 119.5 . . ?
C2 C00L H00P 109.1 . . ?
C2 C00L H00Q 109.1 . . ?
C2 C00L C00M 112.6(14) . . ?
H00P C00L H00Q 107.8 . . ?
C00M C00L H00P 109.1 . . ?
C00M C00L H00Q 109.1 . . ?
N00D C00M C00L 111.8(13) . . ?
N00D C00M H00S 109.3 . . ?
N00D C00M H00U 109.3 . . ?
C00L C00M H00S 109.3 . . ?
C00L C00M H00U 109.3 . . ?
H00S C00M H00U 107.9 . . ?
C00O C00N H00N 119.7 . . ?
C00O C00N C00V 120.7(17) . . ?
C00V C00N H00N 119.7 . . ?
C00N C00O C00U 121.4(15) . . ?
C00N C00O C010 118.9(16) . . ?
C010 C00O C00U 119.7(15) . . ?
C1 C00P H00D 108.8 . . ?
C1 C00P H00E 108.8 . . ?
H00D C00P H00E 107.7 . . ?
C00Y C00P C1 113.9(13) . . ?
C00Y C00P H00D 108.8 . . ?
C00Y C00P H00E 108.8 . . ?
C00I C00Q H1 119.1 . . ?
C014 C00Q C00I 121.8(16) . . ?
C014 C00Q H1 119.1 . . ?
C00W C00R H00R 119.8 . . ?
C00Y C00R H00R 119.8 . . ?
C00Y C00R C00W 120.4(17) . . ?
N00E C00S C00J 109.6(11) . . ?
N00E C00S H2 109.8 . . ?
N00E C00S HC 109.8 . . ?
C00J C00S H2 109.8 . . ?
C00J C00S HC 109.8 . . ?
H2 C00S HC 108.2 . . ?
C00Y C00T H00T 119.8 . . ?
C016 C00T H00T 119.8 . . ?
C016 C00T C00Y 120.4(18) . . ?
C0 C00U H00I 108.7 . . ?
C0 C00U H00J 108.7 . . ?
C00O C00U C0 114.1(13) . . ?
C00O C00U H00I 108.7 . . ?
C00O C00U H00J 108.7 . . ?
H00I C00U H00J 107.6 . . ?
C00N C00V H00V 119.6 . . ?
C012 C00V C00N 120.8(18) . . ?
C012 C00V H00V 119.6 . . ?
C00R C00W H00W 119.7 . . ?
C00Z C00W C00R 120.6(18) . . ?
C00Z C00W H00W 119.7 . . ?
C00K C00X H00X 119.6 . . ?
C018 C00X C00K 120.7(17) . . ?
C018 C00X H00X 119.6 . . ?
C00R C00Y C00P 120.8(15) . . ?
C00R C00Y C00T 118.5(16) . . ?
C00T C00Y C00P 120.7(16) . . ?
C00W C00Z H00Z 120.4 . . ?
C00W C00Z C016 119.2(17) . . ?
C016 C00Z H00Z 120.4 . . ?
C00O C010 H010 120.3 . . ?
C011 C010 C00O 119.5(16) . . ?
C011 C010 H010 120.3 . . ?
C010 C011 H011 119.9 . . ?
C012 C011 C010 120.2(17) . . ?
C012 C011 H011 119.9 . . ?
C00V C012 C011 120.0(17) . . ?
C00V C012 H012 120.0 . . ?
C011 C012 H012 120.0 . . ?
C2 C013 H013 119.6 . . ?
C019 C013 C2 120.8(17) . . ?
C019 C013 H013 119.6 . . ?
C00Q C014 H014 120.0 . . ?
C00Q C014 C01A 120.1(18) . . ?
C01A C014 H014 120.0 . . ?
C017 C015 H015 119.9 . . ?
C01A C015 H015 119.9 . . ?
C01A C015 C017 120.2(17) . . ?
C00T C016 H016 119.5 . . ?
C00Z C016 C00T 120.9(18) . . ?
C00Z C016 H016 119.5 . . ?
C00I C017 C015 120.4(17) . . ?
C00I C017 H017 119.8 . . ?
C015 C017 H017 119.8 . . ?
C00X C018 H018 120.7 . . ?
C00X C018 C019 118.6(17) . . ?
C019 C018 H018 120.7 . . ?
C013 C019 C018 120.5(17) . . ?
C013 C019 H019 119.7 . . ?
C018 C019 H019 119.7 . . ?
C014 C01A C015 119.6(18) . . ?
C014 C01A H01A 120.2 . . ?
C015 C01A H01A 120.2 . . ?

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
C1 C00P C00Y C00R -108.3(18) . . . . ?
C1 C00P C00Y C00T 69.2(19) . . . . ?
C2 C00K C00X C018 3(3) . . . . ?
C2 C00L C00M N00D -60.5(17) . . . . ?
C2 C013 C019 C018 -1(3) . . . . ?
N00B C0 C00U C00O -62.1(18) . . . . ?
N00C C1 C00P C00Y 61.0(16) . . . . ?
C00I C00J C00S N00E 63.3(16) . . . . ?
C00I C00Q C014 C01A 1(3) . . . . ?
C00J C00I C00Q C014 178.2(17) . . . . ?
C00J C00I C017 C015 -179.1(16) . . . . ?
C00K C2 C00L C00M -76(2) . . . . ?
C00K C2 C013 C019 2(3) . . . . ?
C00K C00X C018 C019 -2(3) . . . . ?
C00L C2 C00K C00X 177.4(16) . . . . ?
C00L C2 C013 C019 -178.5(17) . . . . ?
C00N C00O C00U C0 -76(2) . . . . ?
C00N C00O C010 C011 1(2) . . . . ?
C00N C00V C012 C011 0(3) . . . . ?
C00O C00N C00V C012 0(3) . . . . ?
C00O C010 C011 C012 -1(3) . . . . ?
C00Q C00I C00J C00S -101.0(18) . . . . ?
C00Q C00I C017 C015 0(3) . . . . ?
C00Q C014 C01A C015 -1(3) . . . . ?
C00R C00W C00Z C016 1(3) . . . . ?
C00U C00O C010 C011 -177.6(16) . . . . ?
C00V C00N C00O C00U 177.8(16) . . . . ?
C00V C00N C00O C010 -1(3) . . . . ?
C00W C00R C00Y C00P 176.9(16) . . . . ?
C00W C00R C00Y C00T -1(3) . . . . ?
C00W C00Z C016 C00T -2(3) . . . . ?
C00X C018 C019 C013 0(3) . . . . ?
C00Y C00R C00W C00Z 0(3) . . . . ?
C00Y C00T C016 C00Z 1(3) . . . . ?
C010 C00O C00U C0 102.7(18) . . . . ?
C010 C011 C012 C00V 0(3) . . . . ?
C013 C2 C00K C00X -3(3) . . . . ?
C013 C2 C00L C00M 104.5(19) . . . . ?
C016 C00T C00Y C00P -177.9(16) . . . . ?
C016 C00T C00Y C00R 0(3) . . . . ?
C017 C00I C00J C00S 78(2) . . . . ?
C017 C00I C00Q C014 -1(3) . . . . ?
C017 C015 C01A C014 0(3) . . . . ?
C01A C015 C017 C00I 1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.735(4)
2 0.265(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fpea2gebr4
_audit_block_doi                 10.5517/ccdc.csd.cc27zbj3
_database_code_depnum_ccdc_archive 'CCDC 2084735'
loop_
_citation_id
_citation_doi
_citation_year
1 https://doi.org/10.1039/D1TC02394B 2021
loop_
_audit_author_name
_audit_author_address
'Marta Morana'
;University of Pavia
Italy
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;

_audit_creation_date             2021-04-08T10:27:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C32 H44 Br8 F4 Ge2 N4'
_chemical_formula_weight         1345.17

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   33.5176(12)
_cell_length_b                   11.5028(3)
_cell_length_c                   11.3930(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.990(3)
_cell_angle_gamma                90
_cell_volume                     4375.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4168
_cell_measurement_theta_min      2.579
_cell_measurement_theta_max      26.409

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_density_diffrn    2.042
_exptl_crystal_F_000             2576
_exptl_crystal_description       plate

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.42176
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_environment      air
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_detector_area_resol_mean 5.814
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0089678
_diffrn_orient_matrix_ub_12      0.002602
_diffrn_orient_matrix_ub_13      -0.0619359
_diffrn_orient_matrix_ub_21      -0.0401315
_diffrn_orient_matrix_ub_22      0.0471502
_diffrn_orient_matrix_ub_23      -0.0073765
_diffrn_orient_matrix_ub_31      0.0470857
_diffrn_orient_matrix_ub_32      0.0396698
_diffrn_orient_matrix_ub_33      0.0128404
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.1705
_diffrn_reflns_number            9387
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.844
_diffrn_reflns_theta_max         27.718
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_reflns_Friedel_coverage         0
_reflns_number_total             9387
_reflns_number_gt                5644
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9387
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.018
_refine_ls_wR_factor_ref         0.0452
_refine_ls_wR_factor_gt          0.0423
_refine_ls_goodness_of_fit_ref   0.73
_refine_ls_restrained_S_all      0.73
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.681
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.236

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 '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_
_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
Br1 Br 0.15902(2) 0.88690(2) 0.21706(3) 0.03198(8) Uani 1 1 d . . . . .
Br2 Br 0.15949(2) 0.85501(2) 0.71768(3) 0.03328(8) Uani 1 1 d . . . . .
Br3 Br 0.16450(2) 0.37428(2) 0.72646(3) 0.03151(8) Uani 1 1 d . . . . .
Ge1 Ge 0.24175(2) 0.36815(2) 0.75644(2) 0.02610(8) Uani 1 1 d . . . . .
Ge2 Ge 0.24226(2) 0.38782(2) 0.25089(2) 0.02606(8) Uani 1 1 d . . . . .
Br6 Br 0.24616(2) 0.31796(3) 0.97546(2) 0.03113(8) Uani 1 1 d . . . . .
Br7 Br 0.24572(2) 0.41807(3) 0.47409(2) 0.03507(8) Uani 1 1 d . . . . .
Br4 Br 0.16509(2) 0.37140(2) 0.22376(3) 0.03309(8) Uani 1 1 d . . . . .
Br5 Br 0.24617(2) 0.60216(3) 0.20353(3) 0.03891(9) Uani 1 1 d . . . . .
Br8 Br 0.24894(2) 0.58647(3) 0.79584(3) 0.04096(9) Uani 1 1 d . . . . .
C8C C 0.15997(8) -0.3664(2) 0.4332(3) 0.0402(9) Uani 1 1 d . . . . .
H8CA H 0.163412 -0.438115 0.39048 0.048 Uiso 1 1 calc R U . . .
H8CB H 0.174938 -0.305757 0.397351 0.048 Uiso 1 1 calc R U . . .
C3B C 0.07688(8) 0.2653(3) -0.0643(3) 0.0435(9) Uani 1 1 d . . . . .
H3B H 0.085489 0.283186 -0.137633 0.052 Uiso 1 1 calc R U . . .
C8A C 0.15932(9) 0.6037(3) -0.0102(3) 0.0636(11) Uani 1 1 d . . . . .
H8AA H 0.157203 0.582364 0.07136 0.076 Uiso 1 1 calc R U . . .
H8AB H 0.176807 0.548006 -0.04393 0.076 Uiso 1 1 calc R U . . .
C4B C 0.08904(8) 0.1656(3) -0.0132(3) 0.0373(8) Uani 1 1 d . . . . .
C8B C 0.16013(9) 0.1226(3) -0.0648(3) 0.0545(11) Uani 1 1 d . . . . .
H8BA H 0.161691 0.199213 -0.099716 0.065 Uiso 1 1 calc R U . . .
H8BB H 0.175468 0.069024 -0.108778 0.065 Uiso 1 1 calc R U . . .
C4C C 0.08870(8) -0.4185(2) 0.4859(3) 0.0289(7) Uani 1 1 d . . . . .
C8D C 0.16212(8) 0.1433(2) 0.4966(3) 0.0401(9) Uiso 1 1 d . . . . .
H8DA H 0.180193 0.197563 0.463271 0.048 Uiso 1 1 calc R U . . .
H8DB H 0.160692 0.161977 0.579129 0.048 Uiso 1 1 calc R U . . .
C3C C 0.07657(8) -0.5195(3) 0.4332(3) 0.0482(9) Uani 1 1 d . . . . .
H3C H 0.085503 -0.536525 0.360068 0.058 Uiso 1 1 calc R U . . .
C5A C 0.07362(8) 0.7754(3) -0.0709(3) 0.0411(8) Uani 1 1 d . . . . .
H5A H 0.082575 0.796295 -0.142936 0.049 Uiso 1 1 calc R U . . .
F1D F 0.01148(6) -0.13747(16) 0.6367(2) 0.0763(7) Uani 1 1 d . . . . .
C5D C 0.07756(9) 0.1049(3) 0.5966(3) 0.0391(8) Uani 1 1 d . . . . .
H5D H 0.087523 0.170795 0.636279 0.047 Uiso 1 1 calc R U . . .
C3A C 0.07456(9) 0.6443(3) 0.0922(3) 0.0392(9) Uani 1 1 d . . . . .
H3A H 0.082676 0.574946 0.128889 0.047 Uiso 1 1 calc R U . . .
C4D C 0.08969(8) 0.0741(3) 0.4817(3) 0.0348(8) Uani 1 1 d . . . . .
C4A C 0.08822(8) 0.6738(2) -0.0178(2) 0.0270(7) Uani 1 1 d . . . . .
C5B C 0.05193(10) 0.2204(4) 0.1511(3) 0.0614(12) Uani 1 1 d . . . . .
H5B H 0.043182 0.205066 0.224764 0.074 Uiso 1 1 calc R U . . .
C7A C 0.11650(8) 0.5987(2) -0.0796(3) 0.0419(9) Uani 1 1 d . . . . .
H7AA H 0.118002 0.626062 -0.159653 0.05 Uiso 1 1 calc R U . . .
H7AB H 0.106865 0.519112 -0.083 0.05 Uiso 1 1 calc R U . . .
C2A C 0.04897(9) 0.7189(3) 0.1455(3) 0.0539(10) Uani 1 1 d . . . . .
H2A H 0.041571 0.704687 0.220978 0.065 Uiso 1 1 calc R U . . .
C6C C 0.05026(10) -0.4727(3) 0.6492(3) 0.0583(11) Uani 1 1 d . . . . .
H6C H 0.042413 -0.45869 0.724222 0.07 Uiso 1 1 calc R U . . .
C7C C 0.11535(8) -0.3338(2) 0.4254(3) 0.0438(9) Uani 1 1 d . . . . .
H7CA H 0.112785 -0.257427 0.460176 0.053 Uiso 1 1 calc R U . . .
H7CB H 0.105559 -0.328177 0.34295 0.053 Uiso 1 1 calc R U . . .
C5C C 0.07454(9) -0.3954(3) 0.5959(3) 0.0397(8) Uani 1 1 d . . . . .
H5C H 0.081711 -0.326034 0.63395 0.048 Uiso 1 1 calc R U . . .
C3D C 0.07609(8) -0.0249(3) 0.4282(3) 0.0361(8) Uani 1 1 d . . . . .
C1D C 0.03734(10) -0.0669(4) 0.5870(4) 0.0693(13) Uani 1 1 d . . . . .
C6B C 0.07722(10) 0.1414(3) 0.1004(3) 0.0417(9) Uani 1 1 d . . . . .
H6B H 0.086056 0.074604 0.140637 0.05 Uiso 1 1 calc R U . . .
C6D C 0.05051(10) 0.0319(4) 0.6448(3) 0.0612(11) Uani 1 1 d . . . . .
H6D H 0.041215 0.050199 0.717129 0.073 Uiso 1 1 calc R U . . .
C7D C 0.11912(9) 0.1489(2) 0.4277(3) 0.0473(9) Uani 1 1 d . . . . .
H7DA H 0.109702 0.228696 0.426403 0.057 Uiso 1 1 calc R U . . .
H7DB H 0.121007 0.124611 0.346823 0.057 Uiso 1 1 calc R U . . .
C1A C 0.03510(10) 0.8140(4) 0.0825(4) 0.0670(13) Uani 1 1 d . . . . .
C2D C 0.04901(10) -0.0956(3) 0.4782(3) 0.0481(9) Uani 1 1 d . . . . .
H2D H 0.038834 -0.161485 0.438897 0.058 Uiso 1 1 calc R U . . .
C2B C 0.05276(10) 0.3415(3) -0.0150(3) 0.0497(10) Uani 1 1 d . . . . .
H2B H 0.044547 0.409572 -0.053892 0.06 Uiso 1 1 calc R U . . .
C1B C 0.04054(10) 0.3159(4) 0.0947(4) 0.0631(12) Uani 1 1 d . . . . .
C6A C 0.04660(9) 0.8467(3) -0.0224(3) 0.0447(9) Uani 1 1 d . . . . .
H6A H 0.036825 0.913822 -0.060242 0.054 Uiso 1 1 calc R U . . .
C1C C 0.03861(10) -0.5671(3) 0.5901(3) 0.0558(10) Uani 1 1 d . . . . .
C7B C 0.11670(8) 0.0833(3) -0.0693(3) 0.0497(10) Uani 1 1 d . . . . .
H7BA H 0.106797 0.072242 -0.151066 0.06 Uiso 1 1 calc R U . . .
H7BB H 0.115753 0.008467 -0.030327 0.06 Uiso 1 1 calc R U . . .
C2C C 0.05180(10) -0.5984(3) 0.4813(3) 0.0524(10) Uani 1 1 d . . . . .
H2C H 0.044324 -0.667926 0.443944 0.063 Uiso 1 1 calc R U . . .
F1B F 0.01598(6) 0.39301(16) 0.1428(2) 0.0756(7) Uani 1 1 d . . . . .
F1C F 0.01482(6) -0.64517(17) 0.6398(2) 0.0878(8) Uani 1 1 d . . . . .
F1A F 0.01056(6) 0.88865(16) 0.1393(2) 0.0822(7) Uani 1 1 d . . . . .
N1C N 0.17584(6) -0.38162(17) 0.56046(19) 0.0404(7) Uani 1 1 d . . . . .
H1CA H 0.201669 -0.400485 0.564135 0.061 Uiso 1 1 calc R U . . .
H1CB H 0.17293 -0.315443 0.599289 0.061 Uiso 1 1 calc R U . . .
H1CC H 0.162267 -0.437889 0.592934 0.061 Uiso 1 1 calc R U . . .
N1D N 0.17641(6) 0.01828(17) 0.48252(17) 0.0367(6) Uani 1 1 d . . . . .
H1DA H 0.200682 0.009916 0.519867 0.055 Uiso 1 1 calc R U . . .
H1DB H 0.159444 -0.030335 0.513133 0.055 Uiso 1 1 calc R U . . .
H1DC H 0.177415 0.00246 0.406364 0.055 Uiso 1 1 calc R U . . .
N1B N 0.17712(6) 0.12601(17) 0.06369(18) 0.0364(7) Uani 1 1 d . . . . .
H1BA H 0.202564 0.148938 0.067709 0.055 Uiso 1 1 calc R U . . .
H1BB H 0.162997 0.175676 0.103374 0.055 Uiso 1 1 calc R U . . .
H1BC H 0.175725 0.055401 0.095002 0.055 Uiso 1 1 calc R U . . .
N1A N 0.17688(6) 0.72107(18) -0.01531(18) 0.0385(7) Uani 1 1 d . . . . .
H1AA H 0.200955 0.721588 0.024389 0.058 Uiso 1 1 calc R U . . .
H1AB H 0.179221 0.740285 -0.090073 0.058 Uiso 1 1 calc R U . . .
H1AC H 0.161068 0.772101 0.016685 0.058 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Br3 Ge1 2.5830(4) . ?
Ge1 Br6 2.5529(4) . ?
Ge1 Br8 2.5588(4) . ?
Ge2 Br5 2.5297(4) . ?
Ge2 Br7 2.5593(4) . ?
Ge2 Br4 2.5849(4) . ?
C8C N1C 1.510(3) . ?
C8C C7C 1.537(4) . ?
C8C H8CA 0.97 . ?
C8C H8CB 0.97 . ?
C3B C4B 1.334(4) . ?
C3B C2B 1.348(4) . ?
C3B H3B 0.93 . ?
C8A N1A 1.476(3) . ?
C8A C7A 1.578(4) . ?
C8A H8AA 0.97 . ?
C8A H8AB 0.97 . ?
C4B C6B 1.414(4) . ?
C4B C7B 1.505(4) . ?
C8B C7B 1.521(4) . ?
C8B N1B 1.524(3) . ?
C8B H8BA 0.97 . ?
C8B H8BB 0.97 . ?
C4C C3C 1.354(3) . ?
C4C C5C 1.403(3) . ?
C4C C7C 1.527(3) . ?
C8D N1D 1.528(3) . ?
C8D C7D 1.581(4) . ?
C8D H8DA 0.97 . ?
C8D H8DB 0.97 . ?
C3C C2C 1.375(4) . ?
C3C H3C 0.93 . ?
C5A C6A 1.373(4) . ?
C5A C4A 1.385(3) . ?
C5A H5A 0.93 . ?
F1D C1D 1.348(4) . ?
C5D C6D 1.384(4) . ?
C5D C4D 1.448(4) . ?
C5D H5D 0.93 . ?
C3A C2A 1.390(4) . ?
C3A C4A 1.413(4) . ?
C3A H3A 0.93 . ?
C4D C3D 1.352(4) . ?
C4D C7D 1.483(4) . ?
C4A C7A 1.503(3) . ?
C5B C1B 1.312(5) . ?
C5B C6B 1.400(4) . ?
C5B H5B 0.93 . ?
C7A H7AA 0.97 . ?
C7A H7AB 0.97 . ?
C2A C1A 1.367(5) . ?
C2A H2A 0.93 . ?
C6C C1C 1.318(4) . ?
C6C C5C 1.381(4) . ?
C6C H6C 0.93 . ?
C7C H7CA 0.97 . ?
C7C H7CB 0.97 . ?
C5C H5C 0.93 . ?
C3D C2D 1.378(4) . ?
C1D C6D 1.368(5) . ?
C1D C2D 1.372(4) . ?
C6B H6B 0.93 . ?
C6D H6D 0.93 . ?
C7D H7DA 0.97 . ?
C7D H7DB 0.97 . ?
C1A C6A 1.341(4) . ?
C1A F1A 1.388(4) . ?
C2D H2D 0.93 . ?
C2B C1B 1.380(4) . ?
C2B H2B 0.93 . ?
C1B F1B 1.358(4) . ?
C6A H6A 0.93 . ?
C1C F1C 1.357(3) . ?
C1C C2C 1.400(4) . ?
C7B H7BA 0.97 . ?
C7B H7BB 0.97 . ?
C2C H2C 0.93 . ?
N1C H1CA 0.89 . ?
N1C H1CB 0.89 . ?
N1C H1CC 0.89 . ?
N1D H1DA 0.89 . ?
N1D H1DB 0.89 . ?
N1D H1DC 0.89 . ?
N1B H1BA 0.89 . ?
N1B H1BB 0.89 . ?
N1B H1BC 0.89 . ?
N1A H1AA 0.89 . ?
N1A H1AB 0.89 . ?
N1A H1AC 0.89 . ?

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
Br6 Ge1 Br8 93.088(13) . . ?
Br6 Ge1 Br3 96.179(14) . . ?
Br8 Ge1 Br3 94.268(13) . . ?
Br5 Ge2 Br7 94.630(14) . . ?
Br5 Ge2 Br4 96.638(13) . . ?
Br7 Ge2 Br4 94.998(13) . . ?
N1C C8C C7C 110.1(2) . . ?
N1C C8C H8CA 109.6 . . ?
C7C C8C H8CA 109.6 . . ?
N1C C8C H8CB 109.6 . . ?
C7C C8C H8CB 109.6 . . ?
H8CA C8C H8CB 108.2 . . ?
C4B C3B C2B 123.3(3) . . ?
C4B C3B H3B 118.4 . . ?
C2B C3B H3B 118.4 . . ?
N1A C8A C7A 111.3(2) . . ?
N1A C8A H8AA 109.4 . . ?
C7A C8A H8AA 109.4 . . ?
N1A C8A H8AB 109.4 . . ?
C7A C8A H8AB 109.4 . . ?
H8AA C8A H8AB 108 . . ?
C3B C4B C6B 118.0(3) . . ?
C3B C4B C7B 122.1(3) . . ?
C6B C4B C7B 119.8(3) . . ?
C7B C8B N1B 108.5(2) . . ?
C7B C8B H8BA 110 . . ?
N1B C8B H8BA 110 . . ?
C7B C8B H8BB 110 . . ?
N1B C8B H8BB 110 . . ?
H8BA C8B H8BB 108.4 . . ?
C3C C4C C5C 116.5(3) . . ?
C3C C4C C7C 120.8(3) . . ?
C5C C4C C7C 122.6(3) . . ?
N1D C8D C7D 105.5(2) . . ?
N1D C8D H8DA 110.6 . . ?
C7D C8D H8DA 110.6 . . ?
N1D C8D H8DB 110.6 . . ?
C7D C8D H8DB 110.6 . . ?
H8DA C8D H8DB 108.8 . . ?
C4C C3C C2C 123.9(3) . . ?
C4C C3C H3C 118.1 . . ?
C2C C3C H3C 118.1 . . ?
C6A C5A C4A 123.3(3) . . ?
C6A C5A H5A 118.3 . . ?
C4A C5A H5A 118.3 . . ?
C6D C5D C4D 117.1(3) . . ?
C6D C5D H5D 121.4 . . ?
C4D C5D H5D 121.4 . . ?
C2A C3A C4A 119.9(3) . . ?
C2A C3A H3A 120 . . ?
C4A C3A H3A 120 . . ?
C3D C4D C5D 120.2(3) . . ?
C3D C4D C7D 120.8(3) . . ?
C5D C4D C7D 118.9(3) . . ?
C5A C4A C3A 117.4(3) . . ?
C5A C4A C7A 119.6(3) . . ?
C3A C4A C7A 122.9(3) . . ?
C1B C5B C6B 120.1(4) . . ?
C1B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
C4A C7A C8A 109.1(2) . . ?
C4A C7A H7AA 109.9 . . ?
C8A C7A H7AA 109.9 . . ?
C4A C7A H7AB 109.9 . . ?
C8A C7A H7AB 109.9 . . ?
H7AA C7A H7AB 108.3 . . ?
C1A C2A C3A 117.3(3) . . ?
C1A C2A H2A 121.3 . . ?
C3A C2A H2A 121.3 . . ?
C1C C6C C5C 117.7(3) . . ?
C1C C6C H6C 121.1 . . ?
C5C C6C H6C 121.1 . . ?
C4C C7C C8C 115.0(2) . . ?
C4C C7C H7CA 108.5 . . ?
C8C C7C H7CA 108.5 . . ?
C4C C7C H7CB 108.5 . . ?
C8C C7C H7CB 108.5 . . ?
H7CA C7C H7CB 107.5 . . ?
C6C C5C C4C 121.9(3) . . ?
C6C C5C H5C 119 . . ?
C4C C5C H5C 119 . . ?
C4D C3D C2D 121.3(3) . . ?
F1D C1D C6D 119.4(4) . . ?
F1D C1D C2D 118.6(4) . . ?
C6D C1D C2D 122.0(4) . . ?
C5B C6B C4B 118.5(3) . . ?
C5B C6B H6B 120.7 . . ?
C4B C6B H6B 120.7 . . ?
C1D C6D C5D 120.5(3) . . ?
C1D C6D H6D 119.7 . . ?
C5D C6D H6D 119.7 . . ?
C4D C7D C8D 112.4(2) . . ?
C4D C7D H7DA 109.1 . . ?
C8D C7D H7DA 109.1 . . ?
C4D C7D H7DB 109.1 . . ?
C8D C7D H7DB 109.1 . . ?
H7DA C7D H7DB 107.9 . . ?
C6A C1A C2A 125.5(4) . . ?
C6A C1A F1A 118.1(4) . . ?
C2A C1A F1A 116.0(4) . . ?
C1D C2D C3D 118.8(4) . . ?
C1D C2D H2D 120.6 . . ?
C3D C2D H2D 120.6 . . ?
C3B C2B C1B 118.4(4) . . ?
C3B C2B H2B 120.8 . . ?
C1B C2B H2B 120.8 . . ?
C5B C1B F1B 120.7(4) . . ?
C5B C1B C2B 121.7(4) . . ?
F1B C1B C2B 117.7(4) . . ?
C1A C6A C5A 116.2(3) . . ?
C1A C6A H6A 121.9 . . ?
C5A C6A H6A 121.9 . . ?
C6C C1C F1C 119.4(4) . . ?
C6C C1C C2C 124.2(3) . . ?
F1C C1C C2C 116.2(4) . . ?
C4B C7B C8B 114.9(2) . . ?
C4B C7B H7BA 108.5 . . ?
C8B C7B H7BA 108.5 . . ?
C4B C7B H7BB 108.5 . . ?
C8B C7B H7BB 108.5 . . ?
H7BA C7B H7BB 107.5 . . ?
C3C C2C C1C 115.6(3) . . ?
C3C C2C H2C 122.2 . . ?
C1C C2C H2C 122.2 . . ?
C8C N1C H1CA 109.5 . . ?
C8C N1C H1CB 109.5 . . ?
H1CA N1C H1CB 109.5 . . ?
C8C N1C H1CC 109.5 . . ?
H1CA N1C H1CC 109.5 . . ?
H1CB N1C H1CC 109.5 . . ?
C8D N1D H1DA 109.5 . . ?
C8D N1D H1DB 109.5 . . ?
H1DA N1D H1DB 109.5 . . ?
C8D N1D H1DC 109.5 . . ?
H1DA N1D H1DC 109.5 . . ?
H1DB N1D H1DC 109.5 . . ?
C8B N1B H1BA 109.5 . . ?
C8B N1B H1BB 109.5 . . ?
H1BA N1B H1BB 109.5 . . ?
C8B N1B H1BC 109.5 . . ?
H1BA N1B H1BC 109.5 . . ?
H1BB N1B H1BC 109.5 . . ?
C8A N1A H1AA 109.5 . . ?
C8A N1A H1AB 109.5 . . ?
H1AA N1A H1AB 109.5 . . ?
C8A N1A H1AC 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 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
C2B C3B C4B C6B -2.7(5) . . . . ?
C2B C3B C4B C7B -178.7(3) . . . . ?
C5C C4C C3C C2C -0.2(5) . . . . ?
C7C C4C C3C C2C -178.4(3) . . . . ?
C6D C5D C4D C3D -2.9(4) . . . . ?
C6D C5D C4D C7D -179.0(3) . . . . ?
C6A C5A C4A C3A -0.7(4) . . . . ?
C6A C5A C4A C7A 177.6(3) . . . . ?
C2A C3A C4A C5A -3.0(4) . . . . ?
C2A C3A C4A C7A 178.8(3) . . . . ?
C5A C4A C7A C8A 111.2(3) . . . . ?
C3A C4A C7A C8A -70.7(3) . . . . ?
N1A C8A C7A C4A -66.1(3) . . . . ?
C4A C3A C2A C1A 6.0(5) . . . . ?
C3C C4C C7C C8C -79.1(4) . . . . ?
C5C C4C C7C C8C 102.9(3) . . . . ?
N1C C8C C7C C4C -55.5(3) . . . . ?
C1C C6C C5C C4C -4.0(5) . . . . ?
C3C C4C C5C C6C 1.5(4) . . . . ?
C7C C4C C5C C6C 179.6(3) . . . . ?
C5D C4D C3D C2D 3.3(4) . . . . ?
C7D C4D C3D C2D 179.4(3) . . . . ?
C1B C5B C6B C4B -1.8(5) . . . . ?
C3B C4B C6B C5B 3.0(4) . . . . ?
C7B C4B C6B C5B 179.1(3) . . . . ?
F1D C1D C6D C5D 179.0(3) . . . . ?
C2D C1D C6D C5D -2.4(5) . . . . ?
C4D C5D C6D C1D 2.4(5) . . . . ?
C3D C4D C7D C8D -108.5(3) . . . . ?
C5D C4D C7D C8D 67.7(3) . . . . ?
N1D C8D C7D C4D 64.9(3) . . . . ?
C3A C2A C1A C6A -5.8(5) . . . . ?
C3A C2A C1A F1A -178.2(3) . . . . ?
F1D C1D C2D C3D -178.7(3) . . . . ?
C6D C1D C2D C3D 2.7(5) . . . . ?
C4D C3D C2D C1D -3.2(5) . . . . ?
C4B C3B C2B C1B 1.1(5) . . . . ?
C6B C5B C1B F1B 179.9(3) . . . . ?
C6B C5B C1B C2B 0.2(6) . . . . ?
C3B C2B C1B C5B 0.2(5) . . . . ?
C3B C2B C1B F1B -179.5(3) . . . . ?
C2A C1A C6A C5A 2.2(5) . . . . ?
F1A C1A C6A C5A 174.5(3) . . . . ?
C4A C5A C6A C1A 1.1(5) . . . . ?
C5C C6C C1C F1C 179.8(3) . . . . ?
C5C C6C C1C C2C 5.4(5) . . . . ?
C3B C4B C7B C8B 74.1(4) . . . . ?
C6B C4B C7B C8B -101.9(3) . . . . ?
N1B C8B C7B C4B 64.9(3) . . . . ?
C4C C3C C2C C1C 1.3(5) . . . . ?
C6C C1C C2C C3C -4.1(5) . . . . ?
F1C C1C C2C C3C -178.7(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_refine_special_details          Twin
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BrPEA2-Ge-Br4
_database_code_depnum_ccdc_archive 'CCDC 2084581'
loop_
_audit_author_name
_audit_author_address
'Massimo Boiocchi'
;University of Pavia
Italy
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
;
4-Bromophenethylammonium germanium(ii) bromide
;
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C8 H11 Br N), Br4 Ge'
_chemical_formula_sum            'C16 H22 Br6 Ge N2'
_chemical_formula_weight         794.37

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   11.3957(12)
_cell_length_b                   5.7978(6)
_cell_length_c                   35.524(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2347.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2272
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      21.04

_exptl_crystal_description       tabular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20978
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4116
_reflns_number_gt                3129
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
 Positional disorder affects the GeBr6 octahedron, which results placed 
 over two alternative positions, mutally exclusive and 
 occurring with the same statistical probability.
 The positional disorder was defined refining two alternative and half
 populated site positions for the Br3 and Br4 anion sites and for the
 Ge1 metal site.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1233P)²+4.0871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.39(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4116
_refine_ls_number_parameters     254
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2013
_refine_ls_wR_factor_gt          0.1812
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.004

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
Ge1A Ge 0.6139(5) 0.7570(9) 0.5096(3) 0.0337(18) Uani 0.5 1 d . . P . .
Ge1B Ge 0.6317(5) 0.7558(9) 0.4926(3) 0.035(2) Uani 0.5 1 d . . P . .
Br1 Br 0.6174(2) 0.7611(4) 0.41881(9) 0.0532(9) Uani 1 1 d . . . . .
Br2 Br 0.6282(2) 0.7613(4) 0.58428(8) 0.0540(10) Uani 1 1 d . . . . .
Br3A Br 0.3946(3) 0.8484(6) 0.50517(16) 0.0457(10) Uani 0.5 1 d . . P . .
Br3B Br 0.3511(3) 0.6504(6) 0.49720(13) 0.0423(9) Uani 0.5 1 d . . P . .
Br4A Br 0.5795(5) 0.3168(8) 0.50192(16) 0.0557(10) Uani 0.5 1 d . . P . .
Br4B Br 0.6668(5) 0.3183(8) 0.50092(16) 0.0546(10) Uani 0.5 1 d . . P . .
C1 C 0.8401(16) 0.313(3) 0.6529(4) 0.046(5) Uani 1 1 d D . . . .
C2 C 0.7377(16) 0.259(2) 0.6667(6) 0.041(5) Uani 1 1 d D . . . .
H2 H 0.706657 0.115767 0.660319 0.049 Uiso 1 1 calc R U . . .
C3 C 0.6714(15) 0.401(3) 0.6903(5) 0.046(4) Uani 1 1 d D . . . .
H3 H 0.596056 0.358648 0.697644 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7207(13) 0.604(3) 0.7023(4) 0.041(4) Uani 1 1 d D . . . .
C5 C 0.8317(16) 0.673(3) 0.6895(6) 0.051(5) Uani 1 1 d D . . . .
H5 H 0.863884 0.813061 0.697107 0.062 Uiso 1 1 calc R U . . .
C6 C 0.8929(13) 0.528(3) 0.6650(5) 0.053(5) Uani 1 1 d D . . . .
H6 H 0.967237 0.568410 0.656573 0.064 Uiso 1 1 calc R U . . .
C7 C 0.9102(16) 0.172(4) 0.6239(4) 0.056(6) Uani 1 1 d D . . . .
H7A H 0.992046 0.217112 0.625400 0.067 Uiso 1 1 calc R U . . .
H7B H 0.905336 0.010185 0.630672 0.067 Uiso 1 1 calc R U . . .
C8 C 0.870(3) 0.200(5) 0.5846(7) 0.097(10) Uani 1 1 d D U . . .
H8A H 0.922333 0.114536 0.568194 0.116 Uiso 1 1 calc R U . . .
H8B H 0.792440 0.131369 0.582228 0.116 Uiso 1 1 calc R U . . .
Br5 Br 0.6368(2) 0.7920(5) 0.73639(9) 0.0605(8) Uani 1 1 d D . . . .
N1 N 0.864(2) 0.429(5) 0.5719(7) 0.138(10) Uani 1 1 d D U . . .
H1A H 0.839316 0.431149 0.548152 0.207 Uiso 1 1 calc R U . . .
H1B H 0.814498 0.507918 0.586276 0.207 Uiso 1 1 calc R U . . .
H1C H 0.935128 0.492286 0.573243 0.207 Uiso 1 1 calc R U . . .
C9 C 0.4005(14) 0.321(3) 0.3508(5) 0.042(5) Uani 1 1 d D . . . .
C10 C 0.3547(13) 0.515(2) 0.3379(6) 0.049(5) Uani 1 1 d D . . . .
H10 H 0.280549 0.558908 0.346165 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4137(15) 0.657(3) 0.3124(5) 0.052(5) Uani 1 1 d D . . . .
H11 H 0.379753 0.792682 0.303880 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5234(14) 0.590(3) 0.3002(4) 0.048(4) Uani 1 1 d D . . . .
C13 C 0.5741(14) 0.383(3) 0.3119(5) 0.046(4) Uani 1 1 d D . . . .
H13 H 0.645643 0.334478 0.302072 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5149(14) 0.250(3) 0.3387(7) 0.052(6) Uani 1 1 d D . . . .
H14 H 0.549326 0.117233 0.348466 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3379(15) 0.160(3) 0.3780(5) 0.052(5) Uani 1 1 d D . . . .
H15A H 0.256619 0.145544 0.370318 0.062 Uiso 1 1 calc R U . . .
H15B H 0.373357 0.007968 0.376266 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3413(19) 0.235(3) 0.4176(5) 0.055(6) Uani 1 1 d D . . . .
H16A H 0.303582 0.384356 0.419381 0.066 Uiso 1 1 calc R U . . .
H16B H 0.295424 0.127205 0.432453 0.066 Uiso 1 1 calc R U . . .
Br6 Br 0.6044(3) 0.7757(5) 0.26443(10) 0.0630(9) Uani 1 1 d D . . . .
N2 N 0.4513(17) 0.251(3) 0.4331(5) 0.062(5) Uani 1 1 d D . . . .
H2A H 0.445408 0.297106 0.456942 0.093 Uiso 1 1 calc R U . . .
H2B H 0.486183 0.113623 0.432326 0.093 Uiso 1 1 calc R U . . .
H2C H 0.493763 0.352535 0.420181 0.093 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
Ge1A Br3A 2.561(7) . ?
Ge1A Br4A 2.597(7) . ?
Ge1A Br2 2.658(11) . ?
Ge1A Br1 3.226(12) . ?
Ge1A Br3A 3.259(7) 3_565 ?
Ge1A Br4B 3.324(7) 1_565 ?
Ge1B Br3B 2.564(6) 3_565 ?
Ge1B Br4B 2.585(7) . ?
Ge1B Br1 2.626(12) . ?
Ge1B Br2 3.257(12) . ?
Ge1B Br3B 3.260(6) . ?
Ge1B Br4A 3.323(7) 1_565 ?
Br3A Br3B 1.283(5) . ?
Br4A Br4B 0.995(5) . ?
C1 C2 1.30(2) . ?
C1 C6 1.45(2) . ?
C1 C7 1.539(19) . ?
C2 C3 1.40(2) . ?
C3 C4 1.37(2) . ?
C4 C5 1.40(2) . ?
C4 Br5 1.890(13) . ?
C5 C6 1.40(2) . ?
C7 C8 1.48(3) . ?
C8 N1 1.40(3) . ?
C9 C10 1.32(2) . ?
C9 C14 1.43(2) . ?
C9 C15 1.522(19) . ?
C10 C11 1.39(2) . ?
C11 C12 1.38(2) . ?
C12 C13 1.40(2) . ?
C12 Br6 1.902(13) . ?
C13 C14 1.40(2) . ?
C15 C16 1.47(2) . ?
C16 N2 1.37(3) . ?

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
Br3A Ge1A Br4A 92.8(2) . . ?
Br3A Ge1A Br2 96.8(4) . . ?
Br4A Ge1A Br2 97.1(3) . . ?
Br3A Ge1A Br1 87.1(3) . . ?
Br4A Ge1A Br1 84.5(3) . . ?
Br2 Ge1A Br1 175.7(3) . . ?
Br3A Ge1A Br3A 173.6(5) . 3_565 ?
Br4A Ge1A Br3A 87.6(2) . 3_565 ?
Br2 Ge1A Br3A 89.4(2) . 3_565 ?
Br1 Ge1A Br3A 86.6(3) . 3_565 ?
Br3A Ge1A Br4B 88.2(2) . 1_565 ?
Br4A Ge1A Br4B 168.5(5) . 1_565 ?
Br2 Ge1A Br4B 94.1(2) . 1_565 ?
Br1 Ge1A Br4B 84.1(2) . 1_565 ?
Br3A Ge1A Br4B 90.09(19) 3_565 1_565 ?
Br3B Ge1B Br4B 92.9(2) 3_565 . ?
Br3B Ge1B Br1 97.0(3) 3_565 . ?
Br4B Ge1B Br1 97.8(3) . . ?
Br3B Ge1B Br2 86.9(3) 3_565 . ?
Br4B Ge1B Br2 84.1(3) . . ?
Br1 Ge1B Br2 175.5(2) . . ?
Br3B Ge1B Br3B 173.3(5) 3_565 . ?
Br4B Ge1B Br3B 87.8(2) . . ?
Br1 Ge1B Br3B 89.5(2) . . ?
Br2 Ge1B Br3B 86.5(2) . . ?
Br3B Ge1B Br4A 87.7(2) 3_565 1_565 ?
Br4B Ge1B Br4A 167.6(5) . 1_565 ?
Br1 Ge1B Br4A 94.4(3) . 1_565 ?
Br2 Ge1B Br4A 83.6(2) . 1_565 ?
Br3B Ge1B Br4A 90.18(17) . 1_565 ?
Ge1B Br1 Ge1A 4.26(15) . . ?
Ge1A Br2 Ge1B 4.20(16) . . ?
Br3B Br3A Ge1A 101.9(2) . . ?
Br3B Br3A Ge1B 54.4(2) . 3_465 ?
Ge1A Br3A Ge1B 156.3(3) . 3_465 ?
Br3B Br3A Ge1A 57.6(2) . 3_465 ?
Ge1A Br3A Ge1A 156.36(19) . 3_465 ?
Ge1B Br3A Ge1A 11.10(8) 3_465 3_465 ?
Br3A Br3B Ge1B 101.6(2) . 3_465 ?
Br3A Br3B Ge1A 99.6(2) . 3_465 ?
Ge1B Br3B Ge1A 12.78(11) 3_465 3_465 ?
Br3A Br3B Ge1B 57.6(2) . . ?
Ge1B Br3B Ge1B 156.01(19) 3_465 . ?
Ge1A Br3B Ge1B 157.2(3) 3_465 . ?
Br4B Br4A Ge1A 81.0(5) . . ?
Br4B Br4A Ge1A 83.8(4) . 1_545 ?
Ge1A Br4A Ge1A 161.0(3) . 1_545 ?
Br4B Br4A Ge1B 80.0(4) . 1_545 ?
Ge1A Br4A Ge1B 161.0(3) . 1_545 ?
Ge1A Br4A Ge1B 11.05(7) 1_545 1_545 ?
Br4A Br4B Ge1B 81.8(5) . . ?
Br4A Br4B Ge1B 82.7(4) . 1_545 ?
Ge1B Br4B Ge1B 160.2(4) . 1_545 ?
Br4A Br4B Ge1A 78.9(4) . 1_545 ?
Ge1B Br4B Ge1A 160.6(3) . 1_545 ?
Ge1B Br4B Ge1A 11.03(6) 1_545 1_545 ?
C2 C1 C6 117.9(13) . . ?
C2 C1 C7 125.9(17) . . ?
C6 C1 C7 116.1(16) . . ?
C1 C2 C3 124.6(14) . . ?
C4 C3 C2 118.0(14) . . ?
C3 C4 C5 120.9(13) . . ?
C3 C4 Br5 119.2(11) . . ?
C5 C4 Br5 119.9(12) . . ?
C4 C5 C6 118.5(14) . . ?
C5 C6 C1 119.8(14) . . ?
C8 C7 C1 114.4(15) . . ?
N1 C8 C7 115(2) . . ?
C10 C9 C14 119.9(13) . . ?
C10 C9 C15 123.9(16) . . ?
C14 C9 C15 116.2(15) . . ?
C9 C10 C11 122.4(15) . . ?
C12 C11 C10 118.6(15) . . ?
C11 C12 C13 121.4(13) . . ?
C11 C12 Br6 119.6(12) . . ?
C13 C12 Br6 119.0(12) . . ?
C12 C13 C14 118.6(14) . . ?
C13 C14 C9 119.0(15) . . ?
C16 C15 C9 114.4(14) . . ?
N2 C16 C15 115.3(18) . . ?

_refine_diff_density_max         2.535
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.196

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BZA2-Ge-Br4
_database_code_depnum_ccdc_archive 'CCDC 2084582'
loop_
_audit_author_name
_audit_author_address
'Massimo Boiocchi'
;University of Pavia
Italy
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '8(C7 H10 N), 4(Ge Br4)'
_chemical_formula_sum            'C56 H80 Br16 Ge4 N8'
_chemical_formula_weight         2434.12

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.1707(16)
_cell_length_b                   11.4313(16)
_cell_length_c                   34.172(5)
_cell_angle_alpha                99.569(4)
_cell_angle_beta                 99.275(2)
_cell_angle_gamma                90.012(2)
_cell_volume                     4245.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5225
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      23.8

_exptl_crystal_description       LAMINAR
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_decay_%        0
_diffrn_reflns_number            41249
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         0.612
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14924
_reflns_number_gt                8806
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component twin. The detected twinning is a 180Â° rotation
 around (0 0 1).
 Soft anti-bumping restraints (DFIX) were applied to atoms of some phenyl
 rings, the ones for which C-C distances resulted smaller due to large
 thermal motion.  
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9688(4) ref 1 0 0 0 1 0 0 0 1
2 0.0312(4) pmt -1 0 0 0 -1 0 1 1 1

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   DIFMAP
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14924
_refine_ls_number_parameters     758
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.004
_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 0.74595(7) 0.26340(7) -0.00519(3) 0.0360(2) Uani 1 1 d . . . . .
Br1 Br 0.52159(7) 0.30369(7) -0.00017(3) 0.0465(2) Uani 1 1 d . . . . .
Br2 Br 0.70345(8) 0.22305(7) -0.08236(3) 0.0497(2) Uani 1 1 d . . . . .
Br3 Br 0.80246(7) 0.48270(6) -0.00006(3) 0.0463(2) Uani 1 1 d . . . . .
Br4 Br 0.80723(8) 0.28394(7) 0.09419(3) 0.0547(3) Uani 1 1 d . . . . .
Ge2 Ge 0.24604(7) 0.23121(7) -0.00528(3) 0.0367(2) Uani 1 1 d . . . . .
Br5 Br 0.20409(8) 0.19416(7) -0.08250(3) 0.0506(2) Uani 1 1 d . . . . .
Br6 Br 0.02161(7) 0.19579(7) -0.00017(3) 0.0475(2) Uani 1 1 d . . . . .
Br7 Br 0.30247(7) 0.01709(6) -0.00003(3) 0.0467(2) Uani 1 1 d . . . . .
Br8 Br 0.30677(8) 0.30980(8) 0.09425(3) 0.0554(3) Uani 1 1 d . . . . .
Ge3 Ge 0.25112(7) 0.23626(7) 0.50539(3) 0.0363(2) Uani 1 1 d . . . . .
Br9 Br 0.02185(7) 0.19646(7) 0.50038(3) 0.0468(2) Uani 1 1 d . . . . .
Br10 Br 0.28535(8) 0.27543(7) 0.58269(3) 0.0508(3) Uani 1 1 d . . . . .
Br11 Br 0.30205(7) 0.01656(6) 0.50001(3) 0.0461(2) Uani 1 1 d . . . . .
Br12 Br 0.21346(8) 0.21488(7) 0.40595(3) 0.0549(3) Uani 1 1 d . . . . .
Ge4 Ge 0.75123(7) 0.26925(7) 0.50535(3) 0.0359(2) Uani 1 1 d . . . . .
Br13 Br 0.78459(8) 0.30638(7) 0.58261(3) 0.0503(2) Uani 1 1 d . . . . .
Br14 Br 0.80245(7) 0.48342(6) 0.50006(3) 0.0465(2) Uani 1 1 d . . . . .
Br15 Br 0.52172(7) 0.30429(7) 0.50031(3) 0.0462(2) Uani 1 1 d . . . . .
Br16 Br 0.71390(8) 0.19178(7) 0.40615(3) 0.0544(3) Uani 1 1 d . . . . .
C1 C 0.5375(8) 0.0253(8) 0.0961(3) 0.061(3) Uani 1 1 d . . . . .
H1A H 0.599972 -0.028292 0.088267 0.073 Uiso 1 1 calc R U . . .
H1B H 0.459547 -0.016219 0.087508 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5587(9) 0.0617(8) 0.1408(3) 0.059(3) Uani 1 1 d . . . . .
C3 C 0.6732(11) 0.0811(11) 0.1621(4) 0.096(4) Uani 1 1 d . . . . .
H3 H 0.739942 0.072697 0.148880 0.115 Uiso 1 1 calc R U . . .
C4 C 0.6891(14) 0.1128(13) 0.2028(5) 0.128(5) Uani 1 1 d . . . . .
H4 H 0.767674 0.125644 0.216954 0.154 Uiso 1 1 calc R U . . .
C5 C 0.592(2) 0.1268(15) 0.2241(5) 0.150(8) Uani 1 1 d . . . . .
H5 H 0.604353 0.150698 0.251870 0.180 Uiso 1 1 calc R U . . .
C6 C 0.4780(16) 0.1043(13) 0.2028(5) 0.136(6) Uani 1 1 d . . . . .
H6 H 0.411657 0.110091 0.216281 0.163 Uiso 1 1 calc R U . . .
C7 C 0.4595(11) 0.0727(10) 0.1610(4) 0.091(4) Uani 1 1 d . . . . .
H7 H 0.381201 0.059082 0.146638 0.109 Uiso 1 1 calc R U . . .
N1 N 0.5395(5) 0.1311(5) 0.0766(2) 0.0526(19) Uani 1 1 d . . . . .
H1NA H 0.526863 0.108727 0.049970 0.079 Uiso 1 1 calc R U . . .
H1NB H 0.481562 0.179664 0.083603 0.079 Uiso 1 1 calc R U . . .
H1NC H 0.611460 0.168496 0.084306 0.079 Uiso 1 1 calc R U . . .
C8 C 0.0942(7) 0.0478(8) 0.0983(3) 0.067(3) Uani 1 1 d . . . . .
H8A H 0.134237 -0.025430 0.090177 0.080 Uiso 1 1 calc R U . . .
H8B H 0.140846 0.112979 0.092850 0.080 Uiso 1 1 calc R U . . .
C9 C 0.0895(8) 0.0632(9) 0.1418(3) 0.056(3) Uani 1 1 d D . . . .
C10 C 0.1043(11) 0.1753(10) 0.1648(4) 0.097(4) Uani 1 1 d D . . . .
H10 H 0.116303 0.240866 0.152872 0.116 Uiso 1 1 calc R U . . .
C11 C 0.1013(13) 0.1895(13) 0.2056(4) 0.126(5) Uani 1 1 d D . . . .
H11 H 0.111498 0.264553 0.221339 0.151 Uiso 1 1 calc R U . . .
C12 C 0.0833(16) 0.0919(14) 0.2228(5) 0.162(8) Uani 1 1 d D . . . .
H12 H 0.079325 0.102086 0.250165 0.195 Uiso 1 1 calc R U . . .
C13 C 0.0708(14) -0.0210(14) 0.2004(4) 0.137(6) Uani 1 1 d D . . . .
H13 H 0.060346 -0.087012 0.212316 0.165 Uiso 1 1 calc R U . . .
C14 C 0.0743(10) -0.0325(10) 0.1598(4) 0.093(4) Uani 1 1 d D . . . .
H14 H 0.066009 -0.107755 0.144141 0.112 Uiso 1 1 calc R U . . .
N2 N -0.0311(6) 0.0441(5) 0.0748(2) 0.054(2) Uani 1 1 d . . . . .
H2NA H -0.026928 0.034785 0.048628 0.081 Uiso 1 1 calc R U . . .
H2NB H -0.073490 -0.016396 0.079554 0.081 Uiso 1 1 calc R U . . .
H2NC H -0.067374 0.111680 0.082028 0.081 Uiso 1 1 calc R U . . .
C15 C 0.0364(8) 0.5744(7) 0.0954(3) 0.058(3) Uani 1 1 d . . . . .
H15A H -0.041604 0.605596 0.085838 0.070 Uiso 1 1 calc R U . . .
H15B H 0.099064 0.619305 0.087266 0.070 Uiso 1 1 calc R U . . .
C16 C 0.0556(8) 0.5878(7) 0.1408(3) 0.056(3) Uani 1 1 d D . . . .
C17 C 0.1703(9) 0.6068(10) 0.1621(3) 0.088(4) Uani 1 1 d D . . . .
H17 H 0.236429 0.607183 0.148685 0.105 Uiso 1 1 calc R U . . .
C18 C 0.1874(11) 0.6252(12) 0.2035(4) 0.119(5) Uani 1 1 d D . . . .
H18 H 0.265231 0.642813 0.217738 0.142 Uiso 1 1 calc R U . . .
C19 C 0.0936(13) 0.6185(14) 0.2241(4) 0.136(6) Uani 1 1 d D . . . .
H19 H 0.106668 0.626216 0.252000 0.163 Uiso 1 1 calc R U . . .
C20 C -0.0203(13) 0.6001(12) 0.2021(4) 0.129(6) Uani 1 1 d D . . . .
H20 H -0.086222 0.599366 0.215621 0.155 Uiso 1 1 calc R U . . .
C21 C -0.0410(9) 0.5824(9) 0.1607(3) 0.084(3) Uani 1 1 d D . . . .
H21 H -0.119174 0.567123 0.146454 0.101 Uiso 1 1 calc R U . . .
N3 N 0.0407(5) 0.4459(5) 0.0772(2) 0.0502(18) Uani 1 1 d . . . . .
H3NA H 0.029365 0.438627 0.050557 0.075 Uiso 1 1 calc R U . . .
H3NB H 0.112687 0.417750 0.085857 0.075 Uiso 1 1 calc R U . . .
H3NC H -0.017429 0.405069 0.084536 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5925(7) 0.5467(8) 0.0979(3) 0.060(3) Uani 1 1 d . . . . .
H22A H 0.635710 0.607110 0.088371 0.072 Uiso 1 1 calc R U . . .
H22B H 0.636290 0.473537 0.093916 0.072 Uiso 1 1 calc R U . . .
C23 C 0.5890(8) 0.5839(8) 0.1417(3) 0.059(3) Uani 1 1 d D . . . .
C24 C 0.5826(9) 0.7015(9) 0.1581(3) 0.081(3) Uani 1 1 d D . . . .
H24 H 0.583224 0.759869 0.142127 0.097 Uiso 1 1 calc R U . . .
C25 C 0.5752(13) 0.7323(13) 0.1982(4) 0.135(6) Uani 1 1 d D . . . .
H25 H 0.570159 0.811748 0.209329 0.162 Uiso 1 1 calc R U . . .
C26 C 0.5752(14) 0.6472(14) 0.2219(4) 0.132(6) Uani 1 1 d D . . . .
H26 H 0.569972 0.669001 0.249053 0.159 Uiso 1 1 calc R U . . .
C27 C 0.5830(13) 0.5289(13) 0.2059(4) 0.128(5) Uani 1 1 d D . . . .
H27 H 0.584994 0.471052 0.222131 0.154 Uiso 1 1 calc R U . . .
C28 C 0.5876(11) 0.4976(10) 0.1652(4) 0.098(4) Uani 1 1 d D . . . .
H28 H 0.589872 0.418060 0.153774 0.117 Uiso 1 1 calc R U . . .
N4 N 0.4684(6) 0.5285(5) 0.0743(2) 0.0538(19) Uani 1 1 d . . . . .
H4NA H 0.473082 0.506442 0.048348 0.081 Uiso 1 1 calc R U . . .
H4NB H 0.429132 0.472239 0.082723 0.081 Uiso 1 1 calc R U . . .
H4NC H 0.428595 0.595931 0.077588 0.081 Uiso 1 1 calc R U . . .
C29 C 0.0036(7) 0.0509(8) 0.5977(3) 0.059(3) Uani 1 1 d . . . . .
H29A H -0.049079 -0.019262 0.592513 0.071 Uiso 1 1 calc R U . . .
H29B H -0.043733 0.116008 0.589113 0.071 Uiso 1 1 calc R U . . .
C30 C 0.0531(8) 0.0812(8) 0.6423(3) 0.059(3) Uani 1 1 d D . . . .
C31 C 0.0790(10) 0.1969(9) 0.6595(3) 0.086(4) Uani 1 1 d D . . . .
H31 H 0.066153 0.256371 0.643788 0.103 Uiso 1 1 calc R U . . .
C32 C 0.1243(15) 0.2259(14) 0.7000(4) 0.148(7) Uani 1 1 d D . . . .
H32 H 0.140422 0.304484 0.712174 0.178 Uiso 1 1 calc R U . . .
C33 C 0.1449(15) 0.1346(14) 0.7218(5) 0.150(8) Uani 1 1 d D . . . .
H33 H 0.179726 0.152870 0.748792 0.180 Uiso 1 1 calc R U . . .
C34 C 0.1163(13) 0.0181(14) 0.7055(4) 0.128(6) Uani 1 1 d D . . . .
H34 H 0.128346 -0.041623 0.721090 0.154 Uiso 1 1 calc R U . . .
C35 C 0.0690(10) -0.0066(11) 0.6652(4) 0.094(4) Uani 1 1 d D . . . .
H35 H 0.047494 -0.084508 0.653244 0.112 Uiso 1 1 calc R U . . .
N5 N 0.1050(6) 0.0293(5) 0.5748(2) 0.0516(19) Uani 1 1 d . . . . .
H5NA H 0.075810 0.011590 0.548646 0.077 Uiso 1 1 calc R U . . .
H5NB H 0.152711 0.094143 0.579409 0.077 Uiso 1 1 calc R U . . .
H5NC H 0.147768 -0.030947 0.582553 0.077 Uiso 1 1 calc R U . . .
C36 C 0.5569(8) 0.0709(7) 0.5962(3) 0.058(3) Uani 1 1 d . . . . .
H36A H 0.485723 0.116196 0.588932 0.070 Uiso 1 1 calc R U . . .
H36B H 0.625082 0.105214 0.587254 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5828(8) 0.0774(7) 0.6414(3) 0.055(3) Uani 1 1 d D . . . .
C38 C 0.4934(10) 0.0704(9) 0.6644(3) 0.092(4) Uani 1 1 d D . . . .
H38 H 0.412698 0.061382 0.652023 0.111 Uiso 1 1 calc R U . . .
C39 C 0.5224(13) 0.0767(13) 0.7057(4) 0.133(6) Uani 1 1 d D . . . .
H39 H 0.460981 0.068711 0.720594 0.159 Uiso 1 1 calc R U . . .
C40 C 0.6407(14) 0.0944(15) 0.7251(5) 0.147(7) Uani 1 1 d D . . . .
H40 H 0.659926 0.099860 0.752908 0.177 Uiso 1 1 calc R U . . .
C41 C 0.7291(13) 0.1039(13) 0.7021(4) 0.132(6) Uani 1 1 d D . . . .
H41 H 0.809538 0.116535 0.714538 0.158 Uiso 1 1 calc R U . . .
C42 C 0.7008(9) 0.0950(10) 0.6611(3) 0.087(3) Uani 1 1 d D . . . .
H42 H 0.762760 0.101045 0.646302 0.104 Uiso 1 1 calc R U . . .
N6 N 0.5361(6) -0.0549(5) 0.5761(2) 0.0520(19) Uani 1 1 d . . . . .
H6NA H 0.520917 -0.058167 0.549530 0.078 Uiso 1 1 calc R U . . .
H6NB H 0.601850 -0.096043 0.582557 0.078 Uiso 1 1 calc R U . . .
H6NC H 0.472950 -0.085885 0.584109 0.078 Uiso 1 1 calc R U . . .
C43 C 0.0581(8) 0.5223(7) 0.5951(3) 0.058(3) Uani 1 1 d . . . . .
H43A H 0.127467 0.481976 0.585929 0.070 Uiso 1 1 calc R U . . .
H43B H -0.012057 0.468727 0.586805 0.070 Uiso 1 1 calc R U . . .
C44 C 0.0819(9) 0.5551(7) 0.6403(3) 0.051(2) Uani 1 1 d . . . . .
C45 C -0.0096(11) 0.5649(10) 0.6629(4) 0.088(4) Uani 1 1 d . . . . .
H45 H -0.089366 0.551213 0.649900 0.105 Uiso 1 1 calc R U . . .
C46 C 0.0124(15) 0.5939(13) 0.7037(5) 0.126(5) Uani 1 1 d . . . . .
H46 H -0.052164 0.603499 0.717901 0.151 Uiso 1 1 calc R U . . .
C47 C 0.1284(19) 0.6092(14) 0.7238(5) 0.137(7) Uani 1 1 d . . . . .
H47 H 0.143585 0.625669 0.751796 0.164 Uiso 1 1 calc R U . . .
C48 C 0.2223(14) 0.5999(14) 0.7023(5) 0.141(6) Uani 1 1 d . . . . .
H48 H 0.301886 0.611287 0.715626 0.170 Uiso 1 1 calc R U . . .
C49 C 0.1989(10) 0.5735(10) 0.6608(4) 0.091(4) Uani 1 1 d . . . . .
H49 H 0.263176 0.568052 0.646411 0.109 Uiso 1 1 calc R U . . .
N7 N 0.0361(6) 0.6307(5) 0.5769(2) 0.0506(18) Uani 1 1 d . . . . .
H7NA H 0.022166 0.610976 0.550194 0.076 Uiso 1 1 calc R U . . .
H7NB H -0.028009 0.667059 0.585136 0.076 Uiso 1 1 calc R U . . .
H7NC H 0.101030 0.679312 0.584326 0.076 Uiso 1 1 calc R U . . .
C50 C 0.5042(8) 0.5504(8) 0.5972(3) 0.061(3) Uani 1 1 d . . . . .
H50A H 0.453255 0.479361 0.587704 0.073 Uiso 1 1 calc R U . . .
H50B H 0.455410 0.618482 0.592552 0.073 Uiso 1 1 calc R U . . .
C51 C 0.5508(8) 0.5592(9) 0.6416(3) 0.057(3) Uani 1 1 d . . . . .
C52 C 0.5790(11) 0.6689(10) 0.6653(4) 0.093(4) Uani 1 1 d . . . . .
H52 H 0.567286 0.737719 0.654170 0.111 Uiso 1 1 calc R U . . .
C53 C 0.6254(14) 0.6759(15) 0.7065(5) 0.139(6) Uani 1 1 d . . . . .
H53 H 0.647174 0.748971 0.722620 0.166 Uiso 1 1 calc R U . . .
C54 C 0.6385(15) 0.5698(17) 0.7229(5) 0.137(6) Uani 1 1 d . . . . .
H54 H 0.665664 0.572373 0.750194 0.165 Uiso 1 1 calc R U . . .
C55 C 0.6118(14) 0.4677(15) 0.6989(5) 0.136(6) Uani 1 1 d . . . . .
H55 H 0.623427 0.398181 0.709610 0.163 Uiso 1 1 calc R U . . .
C56 C 0.5682(10) 0.4593(10) 0.6594(4) 0.090(4) Uani 1 1 d . . . . .
H56 H 0.549424 0.384872 0.643773 0.108 Uiso 1 1 calc R U . . .
N8 N 0.6063(6) 0.5462(5) 0.5748(2) 0.0544(19) Uani 1 1 d . . . . .
H8NA H 0.578069 0.541019 0.548675 0.082 Uiso 1 1 calc R U . . .
H8NB H 0.652410 0.611864 0.583338 0.082 Uiso 1 1 calc R U . . .
H8NC H 0.650417 0.483167 0.578853 0.082 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 Br3 2.5556(11) . ?
Ge1 Br2 2.5660(14) . ?
Ge1 Br1 2.5759(11) . ?
Ge1 Br6 3.1597(12) 1_655 ?
Ge1 Br7 3.2903(12) 2_655 ?
Ge1 Br4 3.3228(15) . ?
Br1 Ge2 3.1575(12) . ?
Br3 Ge2 3.2948(12) 2_665 ?
Ge2 Br7 2.5556(11) . ?
Ge2 Br5 2.5673(14) . ?
Ge2 Br6 2.5775(12) . ?
Ge2 Br8 3.3281(15) . ?
Ge3 Br11 2.5585(11) . ?
Ge3 Br10 2.5701(14) . ?
Ge3 Br9 2.5745(12) . ?
Ge3 Br15 3.1599(12) . ?
Ge3 Br14 3.2900(12) 2_666 ?
Ge3 Br12 3.3236(15) . ?
Br9 Ge4 3.1590(12) 1_455 ?
Br11 Ge4 3.2905(12) 2_656 ?
Ge4 Br14 2.5562(11) . ?
Ge4 Br13 2.5688(14) . ?
Ge4 Br15 2.5776(11) . ?
Ge4 Br16 3.3158(15) . ?
C1 N1 1.478(9) . ?
C1 C2 1.495(12) . ?
C2 C3 1.364(13) . ?
C2 C7 1.391(13) . ?
C3 C4 1.359(17) . ?
C4 C5 1.40(2) . ?
C5 C6 1.36(2) . ?
C6 C7 1.397(17) . ?
C8 C9 1.477(12) . ?
C8 N2 1.494(9) . ?
C9 C14 1.362(8) . ?
C9 C10 1.382(8) . ?
C10 C11 1.384(9) . ?
C11 C12 1.373(9) . ?
C12 C13 1.382(9) . ?
C13 C14 1.381(9) . ?
C15 N3 1.501(9) . ?
C15 C16 1.513(12) . ?
C16 C17 1.365(8) . ?
C16 C21 1.371(8) . ?
C17 C18 1.376(8) . ?
C18 C19 1.363(9) . ?
C19 C20 1.367(9) . ?
C20 C21 1.378(8) . ?
C22 N4 1.484(9) . ?
C22 C23 1.493(12) . ?
C23 C28 1.372(8) . ?
C23 C24 1.374(8) . ?
C24 C25 1.373(9) . ?
C25 C26 1.366(9) . ?
C26 C27 1.380(9) . ?
C27 C28 1.387(9) . ?
C29 N5 1.476(9) . ?
C29 C30 1.519(12) . ?
C30 C31 1.366(8) . ?
C30 C35 1.365(13) . ?
C31 C32 1.380(9) . ?
C32 C33 1.379(9) . ?
C33 C34 1.371(9) . ?
C34 C35 1.378(9) . ?
C36 N6 1.489(9) . ?
C36 C37 1.515(12) . ?
C37 C38 1.375(8) . ?
C37 C42 1.379(8) . ?
C38 C39 1.388(9) . ?
C39 C40 1.378(9) . ?
C40 C41 1.373(9) . ?
C41 C42 1.372(8) . ?
C43 N7 1.481(9) . ?
C43 C44 1.508(12) . ?
C44 C45 1.370(13) . ?
C44 C49 1.377(13) . ?
C45 C46 1.359(16) . ?
C46 C47 1.362(19) . ?
C47 C48 1.369(19) . ?
C48 C49 1.382(17) . ?
C50 N8 1.469(9) . ?
C50 C51 1.509(12) . ?
C51 C52 1.382(13) . ?
C51 C56 1.379(12) . ?
C52 C53 1.407(16) . ?
C53 C54 1.416(19) . ?
C54 C55 1.315(18) . ?
C55 C56 1.347(16) . ?

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
Br3 Ge1 Br2 94.58(4) . . ?
Br3 Ge1 Br1 93.73(4) . . ?
Br2 Ge1 Br1 92.70(4) . . ?
Br3 Ge1 Br6 90.84(3) . 1_655 ?
Br2 Ge1 Br6 93.97(4) . 1_655 ?
Br1 Ge1 Br6 171.59(4) . 1_655 ?
Br3 Ge1 Br7 172.23(4) . 2_655 ?
Br2 Ge1 Br7 92.32(3) . 2_655 ?
Br1 Ge1 Br7 89.51(3) . 2_655 ?
Br6 Ge1 Br7 85.11(3) 1_655 2_655 ?
Br3 Ge1 Br4 91.16(3) . . ?
Br2 Ge1 Br4 173.66(4) . . ?
Br1 Ge1 Br4 89.59(3) . . ?
Br6 Ge1 Br4 83.25(3) 1_655 . ?
Br7 Ge1 Br4 81.79(3) 2_655 . ?
Ge1 Br1 Ge2 154.72(4) . . ?
Ge1 Br3 Ge2 156.36(4) . 2_665 ?
Br7 Ge2 Br5 94.48(4) . . ?
Br7 Ge2 Br6 93.67(4) . . ?
Br5 Ge2 Br6 92.88(4) . . ?
Br7 Ge2 Br1 90.82(3) . . ?
Br5 Ge2 Br1 93.93(4) . . ?
Br6 Ge2 Br1 171.53(4) . . ?
Br7 Ge2 Br3 172.10(4) . 2_665 ?
Br5 Ge2 Br3 92.59(3) . 2_665 ?
Br6 Ge2 Br3 89.50(3) . 2_665 ?
Br1 Ge2 Br3 85.17(3) . 2_665 ?
Br7 Ge2 Br8 91.13(3) . . ?
Br5 Ge2 Br8 173.79(4) . . ?
Br6 Ge2 Br8 89.41(3) . . ?
Br1 Ge2 Br8 83.30(3) . . ?
Br3 Ge2 Br8 81.65(3) 2_665 . ?
Ge2 Br6 Ge1 154.66(4) . 1_455 ?
Ge2 Br7 Ge1 156.40(4) . 2_655 ?
Br11 Ge3 Br10 94.41(4) . . ?
Br11 Ge3 Br9 93.74(4) . . ?
Br10 Ge3 Br9 92.78(4) . . ?
Br11 Ge3 Br15 91.02(3) . . ?
Br10 Ge3 Br15 93.95(4) . . ?
Br9 Ge3 Br15 171.44(4) . . ?
Br11 Ge3 Br14 171.99(4) . 2_666 ?
Br10 Ge3 Br14 92.80(3) . 2_666 ?
Br9 Ge3 Br14 89.38(3) . 2_666 ?
Br15 Ge3 Br14 85.01(3) . 2_666 ?
Br11 Ge3 Br12 90.87(3) . . ?
Br10 Ge3 Br12 174.14(4) . . ?
Br9 Ge3 Br12 89.39(3) . . ?
Br15 Ge3 Br12 83.42(3) . . ?
Br14 Ge3 Br12 81.78(3) 2_666 . ?
Ge3 Br9 Ge4 154.79(4) . 1_455 ?
Ge3 Br11 Ge4 156.55(4) . 2_656 ?
Br14 Ge4 Br13 94.54(4) . . ?
Br14 Ge4 Br15 93.75(4) . . ?
Br13 Ge4 Br15 92.62(4) . . ?
Br14 Ge4 Br9 90.92(3) . 1_655 ?
Br13 Ge4 Br9 94.06(4) . 1_655 ?
Br15 Ge4 Br9 171.53(4) . 1_655 ?
Br14 Ge4 Br11 172.02(4) . 2_656 ?
Br13 Ge4 Br11 92.58(3) . 2_656 ?
Br15 Ge4 Br11 89.51(3) . 2_656 ?
Br9 Ge4 Br11 84.99(3) 1_655 2_656 ?
Br14 Ge4 Br16 90.95(3) . . ?
Br13 Ge4 Br16 174.01(4) . . ?
Br15 Ge4 Br16 89.43(3) . . ?
Br9 Ge4 Br16 83.43(3) 1_655 . ?
Br11 Ge4 Br16 81.80(3) 2_656 . ?
Ge4 Br14 Ge3 156.43(4) . 2_666 ?
Ge4 Br15 Ge3 154.67(4) . . ?
N1 C1 C2 110.0(7) . . ?
C3 C2 C7 119.8(11) . . ?
C3 C2 C1 121.2(11) . . ?
C7 C2 C1 119.0(10) . . ?
C4 C3 C2 119.7(13) . . ?
C3 C4 C5 122.4(15) . . ?
C6 C5 C4 117.6(17) . . ?
C5 C6 C7 120.9(15) . . ?
C2 C7 C6 119.7(12) . . ?
C9 C8 N2 110.4(7) . . ?
C14 C9 C10 119.7(11) . . ?
C14 C9 C8 120.6(10) . . ?
C10 C9 C8 119.7(10) . . ?
C11 C10 C9 119.6(12) . . ?
C12 C11 C10 119.6(14) . . ?
C11 C12 C13 121.5(16) . . ?
C14 C13 C12 117.7(15) . . ?
C9 C14 C13 121.9(12) . . ?
N3 C15 C16 109.9(7) . . ?
C17 C16 C21 119.9(10) . . ?
C17 C16 C15 119.4(9) . . ?
C21 C16 C15 120.7(9) . . ?
C16 C17 C18 119.6(11) . . ?
C19 C18 C17 121.9(12) . . ?
C18 C19 C20 117.3(13) . . ?
C19 C20 C21 122.3(12) . . ?
C16 C21 C20 118.9(10) . . ?
N4 C22 C23 111.3(7) . . ?
C28 C23 C24 120.4(11) . . ?
C28 C23 C22 118.5(10) . . ?
C24 C23 C22 121.1(10) . . ?
C25 C24 C23 119.5(11) . . ?
C26 C25 C24 120.6(14) . . ?
C25 C26 C27 120.3(15) . . ?
C26 C27 C28 119.1(13) . . ?
C23 C28 C27 120.1(12) . . ?
N5 C29 C30 109.6(7) . . ?
C31 C30 C35 120.5(11) . . ?
C31 C30 C29 119.4(10) . . ?
C35 C30 C29 120.1(10) . . ?
C30 C31 C32 120.1(12) . . ?
C31 C32 C33 117.9(15) . . ?
C34 C33 C32 122.9(16) . . ?
C33 C34 C35 117.2(14) . . ?
C34 C35 C30 121.2(13) . . ?
N6 C36 C37 109.9(7) . . ?
C38 C37 C42 117.6(10) . . ?
C38 C37 C36 123.2(9) . . ?
C42 C37 C36 119.2(9) . . ?
C37 C38 C39 120.7(11) . . ?
C40 C39 C38 121.1(13) . . ?
C41 C40 C39 117.8(15) . . ?
C40 C41 C42 121.1(14) . . ?
C41 C42 C37 121.6(11) . . ?
N7 C43 C44 109.8(7) . . ?
C45 C44 C49 117.1(11) . . ?
C45 C44 C43 122.4(10) . . ?
C49 C44 C43 120.5(10) . . ?
C46 C45 C44 122.1(13) . . ?
C45 C46 C47 120.5(15) . . ?
C46 C47 C48 119.0(16) . . ?
C47 C48 C49 120.1(15) . . ?
C44 C49 C48 121.1(12) . . ?
N8 C50 C51 110.0(7) . . ?
C52 C51 C56 118.4(12) . . ?
C52 C51 C50 120.1(10) . . ?
C56 C51 C50 121.5(10) . . ?
C51 C52 C53 119.6(12) . . ?
C52 C53 C54 118.9(14) . . ?
C55 C54 C53 119.0(18) . . ?
C54 C55 C56 122.8(17) . . ?
C55 C56 C51 121.2(13) . . ?

_refine_diff_density_max         1.244
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.145

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PEA2-Ge-Br4
_database_code_depnum_ccdc_archive 'CCDC 2084583'
loop_
_audit_author_name
_audit_author_address
'Massimo Boiocchi'
;University of Pavia
Italy
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            
;
phenethylammonium germanium(ii) bromide
;
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C8 H12 N), 2 (Br4 Ge)'
_chemical_formula_sum            'C32 H48 Br8 Ge2 N4'
_chemical_formula_weight         1273.16

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.4059(12)
_cell_length_b                   11.5242(12)
_cell_length_c                   17.4408(19)
_cell_angle_alpha                80.5161(14)
_cell_angle_beta                 74.9498(14)
_cell_angle_gamma                90.0119(14)
_cell_volume                     2181.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5069
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      24.50

_exptl_crystal_description       TABULAR
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 8.333
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20933
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_full        25.085
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20933
_reflns_number_gt                13940
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'SMART (Bruker-Axs Inc)'
_computing_cell_refinement       'SAINT (Bruker-Axs Inc)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component twin. The twin law corresponds to a 180Â° rotation
 around the [0 1 0] direct lattice direction
;

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.808(3) ref 1 0 0 0 1 0 0 0 1
2 0.192(3) pmt -1 0 0 0 1 0 0 0.499 -1

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20933
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1039
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_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 0.73178(7) 0.24752(6) 0.51849(5) 0.0353(2) Uani 1 1 d . . . . .
Ge2 Ge 0.23164(7) 0.24344(7) 0.51852(5) 0.0353(2) Uani 1 1 d . . . . .
Br1 Br 0.68149(8) 0.20120(8) 0.67178(6) 0.0465(2) Uani 1 1 d . . . . .
Br2 Br 0.51769(7) 0.29919(7) 0.50905(5) 0.0435(2) Uani 1 1 d . . . . .
Br3 Br 0.70405(8) 0.03495(7) 0.50286(6) 0.0464(2) Uani 1 1 d . . . . .
Br4 Br 0.18042(8) 0.21360(8) 0.67193(6) 0.0467(2) Uani 1 1 d . . . . .
Br5 Br 0.01758(7) 0.19615(7) 0.50907(5) 0.0437(2) Uani 1 1 d . . . . .
Br6 Br 0.20368(8) 0.46379(7) 0.50278(6) 0.0458(2) Uani 1 1 d . . . . .
Br7 Br 0.81195(8) 0.31484(8) 0.31678(6) 0.0469(3) Uani 1 1 d . . . . .
Br8 Br 0.31259(8) 0.27658(8) 0.31733(6) 0.0463(2) Uani 1 1 d . . . . .
C1 C 0.6556(9) 0.6174(8) 0.1738(6) 0.048(2) Uani 1 1 d . . . . .
C2 C 0.7790(10) 0.6083(10) 0.1500(6) 0.062(3) Uani 1 1 d . . . . .
H2 H 0.812852 0.538310 0.166690 0.074 Uiso 1 1 calc R U . . .
C3 C 0.8537(12) 0.6997(13) 0.1021(8) 0.087(4) Uani 1 1 d . . . . .
H3 H 0.937479 0.692486 0.087225 0.104 Uiso 1 1 calc R U . . .
C4 C 0.8031(15) 0.8029(11) 0.0761(7) 0.087(4) Uani 1 1 d . . . . .
H4 H 0.853554 0.865464 0.043864 0.104 Uiso 1 1 calc R U . . .
C5 C 0.6827(14) 0.8143(11) 0.0967(8) 0.082(4) Uani 1 1 d . . . . .
H5 H 0.649639 0.883064 0.077144 0.099 Uiso 1 1 calc R U . . .
C6 C 0.6075(11) 0.7229(9) 0.1473(7) 0.064(3) Uani 1 1 d . . . . .
H6 H 0.524172 0.732150 0.163643 0.077 Uiso 1 1 calc R U . . .
C7 C 0.5733(9) 0.5171(8) 0.2294(6) 0.058(3) Uani 1 1 d . . . . .
H7A H 0.503368 0.507089 0.208790 0.070 Uiso 1 1 calc R U . . .
H7B H 0.617039 0.444981 0.227892 0.070 Uiso 1 1 calc R U . . .
C8 C 0.5293(7) 0.5345(8) 0.3152(5) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.473189 0.469953 0.345918 0.056 Uiso 1 1 calc R U . . .
H8B H 0.486491 0.607093 0.317653 0.056 Uiso 1 1 calc R U . . .
N1 N 0.6352(6) 0.5399(6) 0.3514(4) 0.0434(18) Uani 1 1 d . . . . .
H1A H 0.608224 0.550303 0.402369 0.065 Uiso 1 1 calc R U . . .
H1B H 0.673787 0.472936 0.349672 0.065 Uiso 1 1 calc R U . . .
H1C H 0.686093 0.599806 0.323524 0.065 Uiso 1 1 calc R U . . .
C9 C 0.1531(9) 0.5352(8) 0.1760(6) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.1108(11) 0.4488(9) 0.1435(7) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.028006 0.428579 0.159219 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1855(14) 0.3912(10) 0.0889(8) 0.083(4) Uani 1 1 d . . . . .
H11 H 0.153135 0.333219 0.068000 0.099 Uiso 1 1 calc R U . . .
C12 C 0.3075(14) 0.4183(11) 0.0648(7) 0.083(4) Uani 1 1 d . . . . .
H12 H 0.359445 0.378964 0.028022 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3513(11) 0.5057(12) 0.0966(7) 0.079(4) Uani 1 1 d . . . . .
H13 H 0.434236 0.525264 0.080739 0.095 Uiso 1 1 calc R U . . .
C14 C 0.2770(9) 0.5641(9) 0.1504(6) 0.061(3) Uani 1 1 d . . . . .
H14 H 0.309174 0.623543 0.170144 0.073 Uiso 1 1 calc R U . . .
C15 C 0.0711(9) 0.5969(8) 0.2370(6) 0.061(3) Uani 1 1 d . . . . .
H15A H -0.012625 0.577834 0.238986 0.074 Uiso 1 1 calc R U . . .
H15B H 0.085386 0.681215 0.219553 0.074 Uiso 1 1 calc R U . . .
C16 C 0.0887(8) 0.5645(7) 0.3210(5) 0.051(2) Uani 1 1 d . . . . .
H16A H 0.171984 0.583918 0.319719 0.061 Uiso 1 1 calc R U . . .
H16B H 0.035764 0.610005 0.356811 0.061 Uiso 1 1 calc R U . . .
N2 N 0.0606(6) 0.4361(5) 0.3524(4) 0.0462(18) Uani 1 1 d . . . . .
H2A H 0.071450 0.418855 0.401665 0.069 Uiso 1 1 calc R U . . .
H2B H -0.016159 0.418522 0.354258 0.069 Uiso 1 1 calc R U . . .
H2C H 0.109934 0.394376 0.319924 0.069 Uiso 1 1 calc R U . . .
C17 C 0.1578(9) 0.0479(8) 0.1743(6) 0.049(2) Uani 1 1 d . . . . .
C18 C 0.2812(10) 0.0732(9) 0.1480(7) 0.063(3) Uani 1 1 d . . . . .
H18 H 0.314241 0.136249 0.163710 0.075 Uiso 1 1 calc R U . . .
C19 C 0.3563(12) 0.0069(12) 0.0989(7) 0.084(4) Uani 1 1 d . . . . .
H19 H 0.439420 0.025186 0.082354 0.101 Uiso 1 1 calc R U . . .
C20 C 0.3106(14) -0.0855(11) 0.0740(7) 0.085(4) Uani 1 1 d . . . . .
H20 H 0.361700 -0.129436 0.040102 0.102 Uiso 1 1 calc R U . . .
C21 C 0.1894(14) -0.1121(10) 0.0994(7) 0.080(4) Uani 1 1 d . . . . .
H21 H 0.157080 -0.175397 0.083466 0.096 Uiso 1 1 calc R U . . .
C22 C 0.1142(11) -0.0463(9) 0.1486(7) 0.066(3) Uani 1 1 d . . . . .
H22 H 0.031293 -0.065786 0.165145 0.079 Uiso 1 1 calc R U . . .
C23 C 0.0746(9) 0.1192(8) 0.2287(6) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.004598 0.137715 0.207912 0.068 Uiso 1 1 calc R U . . .
H23B H 0.117042 0.193016 0.226849 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0303(7) 0.0596(8) 0.3158(5) 0.045(2) Uani 1 1 d . . . . .
H24A H -0.023958 0.110316 0.346362 0.054 Uiso 1 1 calc R U . . .
H24B H -0.014559 -0.013278 0.318898 0.054 Uiso 1 1 calc R U . . .
N3 N 0.1355(6) 0.0341(5) 0.3510(4) 0.0436(18) Uani 1 1 d . . . . .
H3A H 0.108480 -0.000901 0.402149 0.065 Uiso 1 1 calc R U . . .
H3B H 0.184649 -0.013152 0.323230 0.065 Uiso 1 1 calc R U . . .
H3C H 0.175953 0.101192 0.348639 0.065 Uiso 1 1 calc R U . . .
C25 C 0.6565(9) 0.1219(8) 0.1757(6) 0.048(2) Uani 1 1 d . . . . .
C26 C 0.6146(10) 0.2272(10) 0.1461(6) 0.062(3) Uani 1 1 d . . . . .
H26 H 0.533004 0.242905 0.164236 0.075 Uiso 1 1 calc R U . . .
C27 C 0.6932(15) 0.3101(10) 0.0895(7) 0.083(4) Uani 1 1 d . . . . .
H27 H 0.663036 0.379375 0.068069 0.100 Uiso 1 1 calc R U . . .
C28 C 0.8126(15) 0.2916(12) 0.0652(8) 0.085(4) Uani 1 1 d . . . . .
H28 H 0.865145 0.348914 0.028685 0.102 Uiso 1 1 calc R U . . .
C29 C 0.8562(11) 0.1875(12) 0.0947(7) 0.080(4) Uani 1 1 d . . . . .
H29 H 0.938477 0.173847 0.077512 0.097 Uiso 1 1 calc R U . . .
C30 C 0.7791(9) 0.1035(9) 0.1494(6) 0.057(3) Uani 1 1 d . . . . .
H30 H 0.809731 0.033317 0.169108 0.068 Uiso 1 1 calc R U . . .
C31 C 0.5734(9) 0.0318(8) 0.2375(6) 0.061(3) Uani 1 1 d . . . . .
H31A H 0.587171 -0.044669 0.221241 0.073 Uiso 1 1 calc R U . . .
H31B H 0.490048 0.050253 0.238785 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5897(8) 0.0241(7) 0.3217(5) 0.049(2) Uani 1 1 d . . . . .
H32A H 0.536477 -0.038844 0.357688 0.059 Uiso 1 1 calc R U . . .
H32B H 0.672805 0.005547 0.321067 0.059 Uiso 1 1 calc R U . . .
N4 N 0.5615(6) 0.1366(5) 0.3520(4) 0.0457(18) Uani 1 1 d . . . . .
H4A H 0.571658 0.129871 0.401432 0.069 Uiso 1 1 calc R U . . .
H4B H 0.611063 0.194200 0.319464 0.069 Uiso 1 1 calc R U . . .
H4C H 0.484833 0.153097 0.353372 0.069 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 Br3 2.5377(11) . ?
Ge1 Br1 2.5485(14) . ?
Ge1 Br2 2.5537(12) . ?
Ge1 Br5 3.2801(12) 1_655 ?
Ge1 Br6 3.3465(11) 2_666 ?
Ge1 Br7 3.3531(14) . ?
Ge2 Br6 2.5380(11) . ?
Ge2 Br4 2.5501(14) . ?
Ge2 Br5 2.5540(12) . ?
Ge2 Br2 3.2818(12) . ?
Ge2 Br8 3.3447(14) . ?
Ge2 Br3 3.3500(11) 2_656 ?
C1 C2 1.370(13) . ?
C1 C6 1.393(13) . ?
C1 C7 1.521(13) . ?
C2 C3 1.369(15) . ?
C3 C4 1.383(17) . ?
C4 C5 1.339(17) . ?
C5 C6 1.387(15) . ?
C7 C8 1.498(12) . ?
C8 N1 1.506(10) . ?
C9 C10 1.370(13) . ?
C9 C14 1.390(13) . ?
C9 C15 1.497(13) . ?
C10 C11 1.364(15) . ?
C11 C12 1.366(16) . ?
C12 C13 1.379(16) . ?
C13 C14 1.360(14) . ?
C15 C16 1.516(13) . ?
C16 N2 1.495(10) . ?
C17 C18 1.377(13) . ?
C17 C22 1.379(13) . ?
C17 C23 1.506(13) . ?
C18 C19 1.373(15) . ?
C19 C20 1.365(17) . ?
C20 C21 1.356(16) . ?
C21 C22 1.370(15) . ?
C23 C24 1.513(12) . ?
C24 N3 1.491(9) . ?
C25 C26 1.374(13) . ?
C25 C30 1.382(13) . ?
C25 C31 1.496(13) . ?
C26 C27 1.386(16) . ?
C27 C28 1.345(17) . ?
C28 C29 1.371(16) . ?
C29 C30 1.371(14) . ?
C31 C32 1.515(12) . ?
C32 N4 1.483(10) . ?

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
Br3 Ge1 Br1 94.20(4) . . ?
Br3 Ge1 Br2 93.69(4) . . ?
Br1 Ge1 Br2 96.63(4) . . ?
Br3 Ge1 Br5 87.65(3) . 1_655 ?
Br1 Ge1 Br5 89.66(4) . 1_655 ?
Br2 Ge1 Br5 173.44(4) . 1_655 ?
Br3 Ge1 Br6 167.87(5) . 2_666 ?
Br1 Ge1 Br6 97.58(4) . 2_666 ?
Br2 Ge1 Br6 87.83(3) . 2_666 ?
Br5 Ge1 Br6 89.53(3) 1_655 2_666 ?
Br3 Ge1 Br7 87.45(3) . . ?
Br1 Ge1 Br7 177.00(4) . . ?
Br2 Ge1 Br7 85.76(3) . . ?
Br5 Ge1 Br7 87.89(3) 1_655 . ?
Br6 Ge1 Br7 80.66(3) 2_666 . ?
Br6 Ge2 Br4 94.13(4) . . ?
Br6 Ge2 Br5 93.67(4) . . ?
Br4 Ge2 Br5 96.43(4) . . ?
Br6 Ge2 Br2 87.81(3) . . ?
Br4 Ge2 Br2 89.89(4) . . ?
Br5 Ge2 Br2 173.38(4) . . ?
Br6 Ge2 Br8 87.45(3) . . ?
Br4 Ge2 Br8 177.06(4) . . ?
Br5 Ge2 Br8 85.93(3) . . ?
Br2 Ge2 Br8 87.69(3) . . ?
Br6 Ge2 Br3 167.82(5) . 2_656 ?
Br4 Ge2 Br3 97.74(4) . 2_656 ?
Br5 Ge2 Br3 87.70(3) . 2_656 ?
Br2 Ge2 Br3 89.50(3) . 2_656 ?
Br8 Ge2 Br3 80.58(3) . 2_656 ?
Ge1 Br2 Ge2 155.49(4) . . ?
Ge1 Br3 Ge2 160.27(4) . 2_656 ?
Ge2 Br5 Ge1 155.35(4) . 1_455 ?
Ge2 Br6 Ge1 160.13(4) . 2_666 ?
C2 C1 C6 117.9(10) . . ?
C2 C1 C7 121.4(9) . . ?
C6 C1 C7 120.7(10) . . ?
C1 C2 C3 121.5(11) . . ?
C2 C3 C4 119.2(13) . . ?
C5 C4 C3 121.0(13) . . ?
C4 C5 C6 119.7(12) . . ?
C5 C6 C1 120.6(11) . . ?
C8 C7 C1 114.5(8) . . ?
C7 C8 N1 110.1(7) . . ?
C10 C9 C14 117.2(10) . . ?
C10 C9 C15 122.3(10) . . ?
C14 C9 C15 120.5(9) . . ?
C11 C10 C9 122.5(11) . . ?
C10 C11 C12 120.3(13) . . ?
C11 C12 C13 117.9(12) . . ?
C14 C13 C12 122.0(12) . . ?
C13 C14 C9 120.1(11) . . ?
C9 C15 C16 113.7(8) . . ?
N2 C16 C15 110.8(7) . . ?
C18 C17 C22 116.7(10) . . ?
C18 C17 C23 121.6(9) . . ?
C22 C17 C23 121.6(9) . . ?
C19 C18 C17 121.1(11) . . ?
C20 C19 C18 120.9(13) . . ?
C21 C20 C19 118.9(12) . . ?
C20 C21 C22 120.4(12) . . ?
C21 C22 C17 122.0(11) . . ?
C17 C23 C24 114.8(8) . . ?
N3 C24 C23 110.2(7) . . ?
C26 C25 C30 118.1(10) . . ?
C26 C25 C31 121.2(10) . . ?
C30 C25 C31 120.6(9) . . ?
C25 C26 C27 120.4(11) . . ?
C28 C27 C26 120.8(12) . . ?
C27 C28 C29 119.5(12) . . ?
C30 C29 C28 120.3(12) . . ?
C29 C30 C25 120.8(11) . . ?
C25 C31 C32 114.0(8) . . ?
N4 C32 C31 111.2(7) . . ?

_refine_diff_density_max         1.016
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.131

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fpea2gebr4_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc27zbl5
_database_code_depnum_ccdc_archive 'CCDC 2084737'
loop_
_citation_id
_citation_doi
_citation_year
1 https://doi.org/10.1039/D1TC02394B 2021
2 https://doi.org/10.1039/D1TC02394B 2021
loop_
_audit_author_name
_audit_author_address
'Marta Morana'
;University of Pavia
Italy
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_audit_creation_date             2021-04-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        FPEA2GeBR4
_chemical_formula_moiety         '2(Br3 Ge), 2(Br), 4(C8 H11 F N)'
_chemical_formula_sum            'C32 H44 Br8 F4 Ge2 N4'
_chemical_formula_weight         1345.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3331(19)
_cell_length_b                   11.410(2)
_cell_length_c                   33.022(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.473(12)
_cell_angle_gamma                90
_cell_volume                     4250.9(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      32.99
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.981
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.4246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0805 after correction.
The Ratio of minimum to maximum transmission is 0.5687.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            213948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.295
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9030
_reflns_number_total             16333
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.103
_refine_diff_density_min         -2.758
_refine_diff_density_rms         0.287
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         16333
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      1.037
_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)+(0.0279P)²+64.3929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1491
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2. Rigid bond restraints
 C2D, C1D, C6D, C5D, C4D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C8D(H8DA,H8DB), C8A(H8AA,H8AB), C8B(H8BA,H8BB), C7D(H7DA,H7DB), C7B(H7BA,
 H7BB), C7A(H7AA,H7AB), C8C(H8CA,H8CB), C7C(H7CA,H7CB)
3.b Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C3B(H3B), C5B(H5B), C3A(H3A), C3D(H3D), C6D(H6D), C2A(H2A),
 C2B(H2B), C5D(H5D), C2D(H2D), C6C(H6C), C3C(H3C), C5C(H5C), C2C(H2C), C6A(H6A),
  C6B(H6B)
3.c Idealised Me refined as rotating group:
 N1D(H1DA,H1DB,H1DC), N1A(H1AA,H1AB,H1AC), N1B(H1BA,H1BB,H1BC), N1C(H1CA,H1CB,
 H1CC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br01 Br 0.22035(8) 0.62634(6) 0.16425(3) 0.01361(16) Uani 1 1 d . . . . .
Br02 Br 0.71993(8) 0.62601(6) 0.16419(3) 0.01224(16) Uani 1 1 d . . . . .
Br03 Br 0.47056(5) 0.67476(5) 0.24600(2) 0.01221(12) Uani 1 1 d . . . . .
Br04 Br 0.78496(7) 0.61097(6) 0.34218(3) 0.01297(16) Uani 1 1 d . . . . .
Br05 Br 0.70013(5) 0.39269(5) 0.24646(2) 0.01289(12) Uani 1 1 d . . . . .
Br06 Br 0.28480(7) 0.64150(6) 0.34206(3) 0.01271(15) Uani 1 1 d . . . . .
Br07 Br 0.20021(5) 0.85858(5) 0.24655(2) 0.01280(12) Uani 1 1 d . . . . .
Br08 Br 0.97049(5) 0.57672(5) 0.24588(2) 0.01224(12) Uani 1 1 d . . . . .
Ge1 Ge 0.24680(6) 0.64224(6) 0.24195(3) 0.01071(13) Uani 1 1 d . . . . .
Ge2 Ge 0.74668(6) 0.60946(6) 0.24192(3) 0.01063(13) Uani 1 1 d . . . . .
F00C F 0.8586(6) 0.1002(5) 0.4845(2) 0.0318(14) Uani 1 1 d . . . . .
N1D N 0.9384(5) 0.3724(5) 0.32249(18) 0.0151(11) Uani 1 1 d . . . . .
H1DA H 0.934493 0.362363 0.295060 0.018 Uiso 1 1 calc R U . . .
H1DB H 0.899486 0.439240 0.328213 0.018 Uiso 1 1 calc R U . . .
H1DC H 0.903959 0.310087 0.333935 0.018 Uiso 1 1 calc R U . . .
N1A N 0.4386(5) 0.8793(5) 0.32258(17) 0.0130(10) Uani 1 1 d . . . . .
H1AA H 0.434781 0.895877 0.295539 0.016 Uiso 1 1 calc R U . . .
H1AB H 0.402435 0.937352 0.335682 0.016 Uiso 1 1 calc R U . . .
H1AC H 0.401320 0.809977 0.326277 0.016 Uiso 1 1 calc R U . . .
N1B N 0.5189(5) 0.4751(5) 0.32325(17) 0.0128(10) Uani 1 1 d . . . . .
H1BA H 0.497183 0.472638 0.296016 0.015 Uiso 1 1 calc R U . . .
H1BB H 0.591884 0.508416 0.327847 0.015 Uiso 1 1 calc R U . . .
H1BC H 0.465306 0.518443 0.335665 0.015 Uiso 1 1 calc R U . . .
C8D C 1.0654(6) 0.3813(6) 0.3394(2) 0.0149(13) Uani 1 1 d . . . . .
H8DA H 1.107050 0.438662 0.323355 0.018 Uiso 1 1 calc R U . . .
H8DB H 1.104559 0.304228 0.337390 0.018 Uiso 1 1 calc R U . . .
C8A C 0.5651(6) 0.8704(6) 0.3394(2) 0.0146(13) Uani 1 1 d . . . . .
H8AA H 0.604083 0.947316 0.336830 0.017 Uiso 1 1 calc R U . . .
H8AB H 0.606107 0.812689 0.323260 0.017 Uiso 1 1 calc R U . . .
C5A C 0.4071(8) 0.8922(7) 0.4249(3) 0.0180(19) Uani 1 1 d . . . . .
H5A H 0.367391 0.821507 0.416751 0.022 Uiso 1 1 calc R U . . .
C3B C 0.5765(8) 0.5322(7) 0.4278(3) 0.0168(17) Uani 1 1 d . . . . .
H3B H 0.653610 0.550828 0.420738 0.020 Uiso 1 1 calc R U . . .
C5B C 0.4104(8) 0.3977(8) 0.4246(3) 0.020(2) Uani 1 1 d . . . . .
H5B H 0.372135 0.327506 0.415091 0.024 Uiso 1 1 calc R U . . .
C3A C 0.5741(8) 1.0225(7) 0.4246(3) 0.0201(19) Uani 1 1 d . . . . .
H3A H 0.649795 1.039610 0.415958 0.024 Uiso 1 1 calc R U . . .
C8B C 0.5225(6) 0.3538(6) 0.3400(2) 0.0153(13) Uani 1 1 d . . . . .
H8BA H 0.564878 0.301793 0.322256 0.018 Uiso 1 1 calc R U . . .
H8BB H 0.440685 0.323782 0.340506 0.018 Uiso 1 1 calc R U . . .
C7D C 1.0731(8) 0.4198(7) 0.3836(3) 0.0192(17) Uani 1 1 d . . . . .
H7DA H 1.157310 0.432959 0.393463 0.023 Uiso 1 1 calc R U . . .
H7DB H 1.030970 0.495432 0.385367 0.023 Uiso 1 1 calc R U . . .
C4D C 1.0210(7) 0.3324(7) 0.4112(3) 0.0136(15) Uani 1 1 d . U . . .
C1D C 0.9082(8) 0.1784(8) 0.4602(3) 0.0207(18) Uani 1 1 d . U . . .
C3D C 0.9090(8) 0.3593(7) 0.4237(3) 0.0177(19) Uani 1 1 d . . . . .
H3D H 0.871554 0.431111 0.415523 0.021 Uiso 1 1 calc R U . . .
C6D C 1.0202(9) 0.1527(8) 0.4491(3) 0.0224(18) Uani 1 1 d . U . . .
H6D H 1.059822 0.083372 0.458833 0.027 Uiso 1 1 calc R U . . .
C2A C 0.5225(7) 1.0992(7) 0.4494(3) 0.0159(16) Uani 1 1 d . . . . .
H2A H 0.561015 1.170249 0.457918 0.019 Uiso 1 1 calc R U . . .
C2B C 0.5215(7) 0.6059(7) 0.4527(3) 0.0163(16) Uani 1 1 d . . . . .
H2B H 0.556876 0.677754 0.461934 0.020 Uiso 1 1 calc R U . . .
C5D C 1.0746(8) 0.2295(6) 0.4236(3) 0.0142(16) Uani 1 1 d . U . . .
H5D H 1.149474 0.209921 0.414758 0.017 Uiso 1 1 calc R U . . .
C4A C 0.5146(7) 0.9169(7) 0.4116(3) 0.0157(17) Uani 1 1 d . . . . .
C2D C 0.8520(7) 0.2815(7) 0.4482(3) 0.0170(18) Uani 1 1 d . U . . .
H2D H 0.776029 0.299486 0.456444 0.020 Uiso 1 1 calc R U . . .
C4B C 0.5200(8) 0.4282(7) 0.4123(3) 0.0180(18) Uani 1 1 d . . . . .
C7B C 0.5852(7) 0.3521(6) 0.3830(3) 0.0131(15) Uani 1 1 d . . . . .
H7BA H 0.667229 0.381469 0.382360 0.016 Uiso 1 1 calc R U . . .
H7BB H 0.589668 0.270432 0.393151 0.016 Uiso 1 1 calc R U . . .
C7A C 0.5772(6) 0.8335(7) 0.3835(3) 0.0134(15) Uani 1 1 d . . . . .
H7AA H 0.662472 0.829465 0.393249 0.016 Uiso 1 1 calc R U . . .
H7AB H 0.543726 0.753795 0.385573 0.016 Uiso 1 1 calc R U . . .
F3 F 0.8541(6) 0.6113(5) 0.4895(2) 0.0326(15) Uani 1 1 d . . . . .
C6C C 1.0197(9) 0.6502(8) 0.4540(3) 0.023(2) Uani 1 1 d . . . . .
H6C H 1.056452 0.580849 0.465048 0.027 Uiso 1 1 calc R U . . .
C3C C 0.9157(8) 0.8566(7) 0.4244(3) 0.0169(19) Uani 1 1 d . . . . .
H3C H 0.880474 0.927625 0.414269 0.020 Uiso 1 1 calc R U . . .
C5C C 1.0778(8) 0.7216(7) 0.4269(3) 0.0159(17) Uani 1 1 d . . . . .
H5C H 1.152015 0.697843 0.418542 0.019 Uiso 1 1 calc R U . . .
C2C C 0.8555(7) 0.7868(7) 0.4502(3) 0.0158(17) Uani 1 1 d . . . . .
H2C H 0.780307 0.809438 0.458067 0.019 Uiso 1 1 calc R U . . .
C1C C 0.9090(7) 0.6828(8) 0.4642(3) 0.0191(18) Uani 1 1 d . . . . .
N1C N 1.0187(5) 0.7757(5) 0.32324(17) 0.0129(10) Uani 1 1 d . . . . .
H1CA H 0.997246 0.778869 0.295994 0.015 Uiso 1 1 calc R U . . .
H1CB H 0.964747 0.732306 0.335463 0.015 Uiso 1 1 calc R U . . .
H1CC H 1.091489 0.741958 0.327815 0.015 Uiso 1 1 calc R U . . .
C8C C 1.0228(6) 0.8974(6) 0.3405(2) 0.0142(13) Uani 1 1 d . . . . .
H8CA H 0.941042 0.927734 0.340777 0.017 Uiso 1 1 calc R U . . .
H8CB H 1.065675 0.949446 0.322860 0.017 Uiso 1 1 calc R U . . .
C7C C 1.0843(8) 0.8994(8) 0.3834(3) 0.0208(18) Uani 1 1 d . . . . .
H7CA H 1.167413 0.873806 0.382409 0.025 Uiso 1 1 calc R U . . .
H7CB H 1.085841 0.981189 0.393427 0.025 Uiso 1 1 calc R U . . .
C4C C 1.0277(7) 0.8239(6) 0.4129(3) 0.0110(15) Uani 1 1 d . . . . .
C1A C 0.4147(9) 1.0712(7) 0.4616(3) 0.0196(18) Uani 1 1 d . . . . .
C6A C 0.3550(10) 0.9699(9) 0.4506(3) 0.028(2) Uani 1 1 d . . . . .
H6A H 0.280327 0.953179 0.460078 0.034 Uiso 1 1 calc R U . . .
C6B C 0.3575(9) 0.4716(9) 0.4510(3) 0.027(2) Uani 1 1 d . . . . .
H6B H 0.282908 0.452245 0.460133 0.033 Uiso 1 1 calc R U . . .
C1B C 0.4143(9) 0.5721(7) 0.4637(3) 0.0219(19) Uani 1 1 d . . . . .
F1 F 0.3594(5) 1.1463(5) 0.4858(2) 0.0295(14) Uani 1 1 d . . . . .
F2 F 0.3553(5) 0.6429(5) 0.4885(2) 0.0310(14) Uani 1 1 d . . . . .


_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
Br01 Ge1 2.5614(15) . ?
Br02 Ge2 2.5628(15) . ?
Br03 Ge1 2.5538(10) . ?
Br05 Ge2 2.5364(10) . ?
Br07 Ge1 2.5319(11) . ?
Br08 Ge2 2.5549(10) . ?
F00C C1D 1.357(11) . ?
N1D H1DA 0.9100 . ?
N1D H1DB 0.9100 . ?
N1D H1DC 0.9100 . ?
N1D C8D 1.497(9) . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N1A H1AC 0.9100 . ?
N1A C8A 1.491(8) . ?
N1B H1BA 0.9100 . ?
N1B H1BB 0.9100 . ?
N1B H1BC 0.9100 . ?
N1B C8B 1.490(8) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D C7D 1.521(11) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C7A 1.510(11) . ?
C5A H5A 0.9500 . ?
C5A C4A 1.364(12) . ?
C5A C6A 1.395(13) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.368(13) . ?
C3B C4B 1.420(11) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.387(13) . ?
C5B C6B 1.390(13) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.368(13) . ?
C3A C4A 1.427(11) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C8B C7B 1.526(11) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C7D C4D 1.507(12) . ?
C4D C3D 1.407(12) . ?
C4D C5D 1.367(11) . ?
C1D C6D 1.384(13) . ?
C1D C2D 1.378(12) . ?
C3D H3D 0.9500 . ?
C3D C2D 1.399(12) . ?
C6D H6D 0.9500 . ?
C6D C5D 1.400(12) . ?
C2A H2A 0.9500 . ?
C2A C1A 1.360(13) . ?
C2B H2B 0.9500 . ?
C2B C1B 1.356(13) . ?
C5D H5D 0.9500 . ?
C4A C7A 1.547(12) . ?
C2D H2D 0.9500 . ?
C4B C7B 1.540(12) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
F3 C1C 1.360(10) . ?
C6C H6C 0.9500 . ?
C6C C5C 1.418(12) . ?
C6C C1C 1.381(13) . ?
C3C H3C 0.9500 . ?
C3C C2C 1.393(13) . ?
C3C C4C 1.410(12) . ?
C5C H5C 0.9500 . ?
C5C C4C 1.360(11) . ?
C2C H2C 0.9500 . ?
C2C C1C 1.391(12) . ?
N1C H1CA 0.9100 . ?
N1C H1CB 0.9100 . ?
N1C H1CC 0.9100 . ?
N1C C8C 1.501(8) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C C7C 1.518(12) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C4C 1.491(12) . ?
C1A C6A 1.371(13) . ?
C1A F1 1.364(10) . ?
C6A H6A 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C1B 1.361(14) . ?
C1B F2 1.372(11) . ?

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
Br03 Ge1 Br01 94.79(4) . . ?
Br07 Ge1 Br01 97.12(4) . . ?
Br07 Ge1 Br03 93.84(3) . . ?
Br05 Ge2 Br02 97.22(4) . . ?
Br05 Ge2 Br08 93.75(3) . . ?
Br08 Ge2 Br02 94.82(4) . . ?
H1DA N1D H1DB 109.5 . . ?
H1DA N1D H1DC 109.5 . . ?
H1DB N1D H1DC 109.5 . . ?
C8D N1D H1DA 109.5 . . ?
C8D N1D H1DB 109.5 . . ?
C8D N1D H1DC 109.5 . . ?
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C8A N1A H1AA 109.5 . . ?
C8A N1A H1AB 109.5 . . ?
C8A N1A H1AC 109.5 . . ?
H1BA N1B H1BB 109.5 . . ?
H1BA N1B H1BC 109.5 . . ?
H1BB N1B H1BC 109.5 . . ?
C8B N1B H1BA 109.5 . . ?
C8B N1B H1BB 109.5 . . ?
C8B N1B H1BC 109.5 . . ?
N1D C8D H8DA 109.6 . . ?
N1D C8D H8DB 109.6 . . ?
N1D C8D C7D 110.1(6) . . ?
H8DA C8D H8DB 108.2 . . ?
C7D C8D H8DA 109.6 . . ?
C7D C8D H8DB 109.6 . . ?
N1A C8A H8AA 109.2 . . ?
N1A C8A H8AB 109.2 . . ?
N1A C8A C7A 111.9(6) . . ?
H8AA C8A H8AB 107.9 . . ?
C7A C8A H8AA 109.2 . . ?
C7A C8A H8AB 109.2 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.5(8) . . ?
C6A C5A H5A 119.8 . . ?
C2B C3B H3B 119.5 . . ?
C2B C3B C4B 121.0(8) . . ?
C4B C3B H3B 119.5 . . ?
C4B C5B H5B 120.5 . . ?
C4B C5B C6B 118.9(8) . . ?
C6B C5B H5B 120.5 . . ?
C2A C3A H3A 119.8 . . ?
C2A C3A C4A 120.3(9) . . ?
C4A C3A H3A 119.8 . . ?
N1B C8B H8BA 109.5 . . ?
N1B C8B H8BB 109.5 . . ?
N1B C8B C7B 110.6(6) . . ?
H8BA C8B H8BB 108.1 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C8D C7D H7DA 108.9 . . ?
C8D C7D H7DB 108.9 . . ?
H7DA C7D H7DB 107.7 . . ?
C4D C7D C8D 113.5(7) . . ?
C4D C7D H7DA 108.9 . . ?
C4D C7D H7DB 108.9 . . ?
C3D C4D C7D 116.7(7) . . ?
C5D C4D C7D 124.1(8) . . ?
C5D C4D C3D 119.1(8) . . ?
F00C C1D C6D 117.2(8) . . ?
F00C C1D C2D 121.6(8) . . ?
C2D C1D C6D 121.1(9) . . ?
C4D C3D H3D 119.6 . . ?
C2D C3D C4D 120.7(8) . . ?
C2D C3D H3D 119.6 . . ?
C1D C6D H6D 120.2 . . ?
C1D C6D C5D 119.5(9) . . ?
C5D C6D H6D 120.2 . . ?
C3A C2A H2A 120.9 . . ?
C1A C2A C3A 118.3(8) . . ?
C1A C2A H2A 120.9 . . ?
C3B C2B H2B 121.4 . . ?
C1B C2B C3B 117.1(8) . . ?
C1B C2B H2B 121.4 . . ?
C4D C5D C6D 120.7(9) . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D H5D 119.7 . . ?
C5A C4A C3A 119.2(9) . . ?
C5A C4A C7A 122.8(7) . . ?
C3A C4A C7A 118.0(8) . . ?
C1D C2D C3D 118.8(8) . . ?
C1D C2D H2D 120.6 . . ?
C3D C2D H2D 120.6 . . ?
C3B C4B C7B 118.1(8) . . ?
C5B C4B C3B 119.3(9) . . ?
C5B C4B C7B 122.6(8) . . ?
C8B C7B C4B 111.6(6) . . ?
C8B C7B H7BA 109.3 . . ?
C8B C7B H7BB 109.3 . . ?
C4B C7B H7BA 109.3 . . ?
C4B C7B H7BB 109.3 . . ?
H7BA C7B H7BB 108.0 . . ?
C8A C7A C4A 113.7(6) . . ?
C8A C7A H7AA 108.8 . . ?
C8A C7A H7AB 108.8 . . ?
C4A C7A H7AA 108.8 . . ?
C4A C7A H7AB 108.8 . . ?
H7AA C7A H7AB 107.7 . . ?
C5C C6C H6C 120.5 . . ?
C1C C6C H6C 120.5 . . ?
C1C C6C C5C 119.1(9) . . ?
C2C C3C H3C 119.3 . . ?
C2C C3C C4C 121.3(8) . . ?
C4C C3C H3C 119.3 . . ?
C6C C5C H5C 119.8 . . ?
C4C C5C C6C 120.3(9) . . ?
C4C C5C H5C 119.8 . . ?
C3C C2C H2C 121.0 . . ?
C1C C2C C3C 117.9(8) . . ?
C1C C2C H2C 121.0 . . ?
F3 C1C C6C 117.8(8) . . ?
F3 C1C C2C 120.4(8) . . ?
C6C C1C C2C 121.8(8) . . ?
H1CA N1C H1CB 109.5 . . ?
H1CA N1C H1CC 109.5 . . ?
H1CB N1C H1CC 109.5 . . ?
C8C N1C H1CA 109.5 . . ?
C8C N1C H1CB 109.5 . . ?
C8C N1C H1CC 109.5 . . ?
N1C C8C H8CA 109.4 . . ?
N1C C8C H8CB 109.4 . . ?
N1C C8C C7C 111.3(6) . . ?
H8CA C8C H8CB 108.0 . . ?
C7C C8C H8CA 109.4 . . ?
C7C C8C H8CB 109.4 . . ?
C8C C7C H7CA 108.6 . . ?
C8C C7C H7CB 108.6 . . ?
H7CA C7C H7CB 107.6 . . ?
C4C C7C C8C 114.5(7) . . ?
C4C C7C H7CA 108.6 . . ?
C4C C7C H7CB 108.6 . . ?
C3C C4C C7C 118.5(7) . . ?
C5C C4C C3C 119.5(8) . . ?
C5C C4C C7C 121.8(8) . . ?
C2A C1A C6A 123.6(9) . . ?
C2A C1A F1 120.1(7) . . ?
F1 C1A C6A 116.3(9) . . ?
C5A C6A H6A 120.9 . . ?
C1A C6A C5A 118.1(9) . . ?
C1A C6A H6A 121.0 . . ?
C5B C6B H6B 120.5 . . ?
C1B C6B C5B 118.9(9) . . ?
C1B C6B H6B 120.5 . . ?
C2B C1B C6B 124.6(9) . . ?
C2B C1B F2 119.5(8) . . ?
C6B C1B F2 115.9(9) . . ?

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
F00C C1D C6D C5D 179.0(8) . . . . ?
F00C C1D C2D C3D 178.9(8) . . . . ?
N1D C8D C7D C4D 64.2(8) . . . . ?
N1A C8A C7A C4A -58.1(8) . . . . ?
N1B C8B C7B C4B 61.3(8) . . . . ?
C8D C7D C4D C3D -103.9(9) . . . . ?
C8D C7D C4D C5D 74.7(11) . . . . ?
C5A C4A C7A C8A 101.3(10) . . . . ?
C3B C2B C1B C6B -1.2(15) . . . . ?
C3B C2B C1B F2 -179.9(8) . . . . ?
C3B C4B C7B C8B -111.9(8) . . . . ?
C5B C4B C7B C8B 69.6(10) . . . . ?
C5B C6B C1B C2B -0.9(15) . . . . ?
C5B C6B C1B F2 177.7(8) . . . . ?
C3A C2A C1A C6A 0.3(15) . . . . ?
C3A C2A C1A F1 -178.8(8) . . . . ?
C3A C4A C7A C8A -80.2(9) . . . . ?
C7D C4D C3D C2D 177.9(8) . . . . ?
C7D C4D C5D C6D -179.8(8) . . . . ?
C4D C3D C2D C1D 0.7(13) . . . . ?
C1D C6D C5D C4D 3.4(14) . . . . ?
C3D C4D C5D C6D -1.3(13) . . . . ?
C6D C1D C2D C3D 1.5(14) . . . . ?
C2A C3A C4A C5A -1.5(14) . . . . ?
C2A C3A C4A C7A 180.0(8) . . . . ?
C2A C1A C6A C5A -0.9(15) . . . . ?
C2B C3B C4B C5B -3.9(13) . . . . ?
C2B C3B C4B C7B 177.6(8) . . . . ?
C5D C4D C3D C2D -0.8(13) . . . . ?
C4A C5A C6A C1A 0.2(15) . . . . ?
C4A C3A C2A C1A 0.9(14) . . . . ?
C2D C1D C6D C5D -3.6(15) . . . . ?
C4B C3B C2B C1B 3.6(13) . . . . ?
C4B C5B C6B C1B 0.7(14) . . . . ?
C6C C5C C4C C3C -2.2(13) . . . . ?
C6C C5C C4C C7C -178.0(8) . . . . ?
C3C C2C C1C F3 180.0(8) . . . . ?
C3C C2C C1C C6C 1.9(13) . . . . ?
C5C C6C C1C F3 178.5(8) . . . . ?
C5C C6C C1C C2C -3.3(14) . . . . ?
C2C C3C C4C C5C 0.7(13) . . . . ?
C2C C3C C4C C7C 176.7(8) . . . . ?
C1C C6C C5C C4C 3.4(13) . . . . ?
N1C C8C C7C C4C -59.0(9) . . . . ?
C8C C7C C4C C3C -68.9(10) . . . . ?
C8C C7C C4C C5C 107.0(9) . . . . ?
C4C C3C C2C C1C -0.5(13) . . . . ?
C6A C5A C4A C3A 0.9(14) . . . . ?
C6A C5A C4A C7A 179.4(8) . . . . ?
C6B C5B C4B C3B 1.6(14) . . . . ?
C6B C5B C4B C7B -179.9(8) . . . . ?
F1 C1A C6A C5A 178.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
