# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_asrs11111_p-1
_database_code_depnum_ccdc_archive 'CCDC 1587201'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_asrs11111_p-1       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: These reflections were blocked by the beam stop.
;
# Added during the CSD deposition process: Wednesday 22 November 2017 08:13 PM
# end Validation Reply Form

_audit_creation_date             2017-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H33 F4 Ge N7 O3 S, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C35 H36 F10 Ge N8 O9 S3'
_chemical_formula_weight         1071.49
_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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   11.55(3)
_cell_length_b                   14.24(3)
_cell_length_c                   14.38(3)
_cell_angle_alpha                84.79(14)
_cell_angle_beta                 80.30(13)
_cell_angle_gamma                88.99(12)
_cell_volume                     2323(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6387
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      24.137
_cell_measurement_theta_min      2.890
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0730 before and 0.0624 after correction. The Ratio of minimum to maximum transmission is 0.8258. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.0814
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31482
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.442
_diffrn_reflns_theta_min         2.872
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.968
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5228
_reflns_number_total             8328
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         8328
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.1631
_refine_ls_R_factor_gt           0.0972
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1256P)²+26.6558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.3124
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C33'-S3'
 1.824 with sigma of 0.02
 C33-S3
 1.824 with sigma of 0.02
 C33'-F9' \\sim C33'-F7' \\sim C33'-F13
 with sigma of 0.02
 F9'-F7' \\sim F7'-F13 \\sim F13-F9'
 with sigma of 0.04
 S3'-F9' \\sim S3'-F7' \\sim S3'-F13
 with sigma of 0.04
 S3'-O7' \\sim S3'-O9' \\sim S3'-O8'
 with sigma of 0.02
 O7'-O9' \\sim O9'-O8' \\sim O7'-O8'
 with sigma of 0.04
 C33'-O7' \\sim C33'-O9' \\sim C33'-O8'
 with sigma of 0.04
 C33-F8' \\sim C33-F7 \\sim C33-F9
 with sigma of 0.02
 F8'-F7 \\sim F7-F9 \\sim F9-F8'
 with sigma of 0.04
 S3-F8' \\sim S3-F7 \\sim S3-F9
 with sigma of 0.04
 S3-O7 \\sim S3-O8 \\sim S3-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C33-O7 \\sim C33-O8 \\sim C33-O9
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C33' \\sim F9' \\sim F7' \\sim F13 \\sim S3' \\sim O7' \\sim O9' \\sim O8':
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C33 \\sim F8' \\sim F7 \\sim F9 \\sim S3 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C33' \\sim C33: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
S3' \\sim S3: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O7' \\sim O7: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F9' \\sim F8': within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C33', F9', F7', F13, S3', O7', O9', O8'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, F8', F7, F9, S3, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C33)=Sof(F8')=Sof(F7)=Sof(F9)=Sof(O7)=Sof(O8)=Sof(O9)=1-FVAR(1)
 Sof(C33')=Sof(F9')=Sof(F7')=Sof(F13)=Sof(O7')=Sof(O9')=Sof(O8')=FVAR(1)
 Fixed Sof: S3(0.28) S3'(0.72)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C29(H29A,H29B), C3(H3A,H3B), C2(H2A,H2B), C25(H25A,H25B),
 C27(H27A,H27B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C20(H20), C17(H17), C16(H16), C10(H10), C15(H15), C23(H23),
 C21(H21), C22(H22), C14(H14), C8(H8), C9(H9)
6.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C35(H35A,H35B,
 H35C)
;
_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
C33 C 0.232(2) 0.8923(18) 0.8378(17) 0.065(7) Uani 0.269(16) 1 d D U P A 2
F8' F 0.177(3) 0.856(3) 0.767(3) 0.111(13) Uani 0.269(16) 1 d D U P A 2
F7 F 0.173(4) 0.972(3) 0.877(3) 0.121(15) Uani 0.269(16) 1 d D U P A 2
F9 F 0.267(4) 0.823(3) 0.903(3) 0.082(13) Uani 0.269(16) 1 d D U P A 2
S3 S 0.3688(11) 0.9418(8) 0.7699(9) 0.058(3) Uani 0.28 1 d D U P A 2
O7 O 0.438(4) 0.851(3) 0.748(3) 0.044(9) Uani 0.269(16) 1 d D U P A 2
O8 O 0.322(5) 0.998(3) 0.689(3) 0.086(14) Uani 0.269(16) 1 d D U P A 2
O9 O 0.412(3) 0.995(2) 0.846(3) 0.067(9) Uani 0.269(16) 1 d D U P A 2
C33' C 0.2604(11) 0.9286(12) 0.8476(10) 0.083(4) Uani 0.731(16) 1 d D U P A 1
F9' F 0.3239(16) 0.9806(10) 0.8873(8) 0.106(5) Uani 0.731(16) 1 d D U P A 1
F7' F 0.1576(15) 0.964(2) 0.8441(12) 0.203(11) Uani 0.731(16) 1 d D U P A 1
F13 F 0.2393(16) 0.8534(15) 0.9045(11) 0.103(5) Uani 0.731(16) 1 d D U P A 1
S3' S 0.3285(3) 0.9057(3) 0.7287(3) 0.0418(9) Uani 0.72 1 d D U P A 1
O7' O 0.4391(13) 0.8639(12) 0.7507(11) 0.031(3) Uani 0.731(16) 1 d D U P A 1
O9' O 0.3541(19) 0.9958(11) 0.6773(13) 0.080(5) Uani 0.731(16) 1 d D U P A 1
O8' O 0.2579(13) 0.8426(13) 0.6953(10) 0.107(6) Uani 0.731(16) 1 d D U P A 1
Ge1 Ge 0.57960(8) 0.81596(7) 0.67252(7) 0.0276(3) Uani 1 1 d . . . . .
S1 S 1.1945(3) 0.2735(2) 0.95650(19) 0.0450(7) Uani 1 1 d . . . . .
S2 S 0.7120(2) 0.43861(19) 0.7341(2) 0.0440(7) Uani 1 1 d . . . . .
F10 F 0.5355(4) 0.8584(3) 0.5670(3) 0.0297(11) Uani 1 1 d . . . . .
N4 N 0.5042(6) 0.6935(5) 0.6891(5) 0.0270(16) Uani 1 1 d . . . . .
N3 N 0.7242(6) 0.7618(5) 0.6143(5) 0.0236(15) Uani 1 1 d . . . . .
N2 N 0.6519(7) 0.9304(5) 0.6991(5) 0.0306(17) Uani 1 1 d . . . . .
N1 N 0.6328(6) 0.7667(5) 0.8008(5) 0.0261(16) Uani 1 1 d . . . . .
O2 O 1.2592(7) 0.3235(5) 1.0133(5) 0.0451(18) Uani 1 1 d . . . . .
N5 N 0.7241(7) 1.0110(5) 0.8012(5) 0.0308(17) Uani 1 1 d . . . . .
N7 N 0.4269(7) 0.5734(5) 0.7839(5) 0.0304(17) Uani 1 1 d . . . . .
O4 O 0.6908(7) 0.5385(5) 0.7311(7) 0.061(2) Uani 1 1 d . . . . .
O6 O 0.6077(7) 0.3838(6) 0.7313(6) 0.056(2) Uani 1 1 d . . . . .
N6 N 0.8810(6) 0.6734(5) 0.6298(5) 0.0265(16) Uani 1 1 d . . . . .
O5 O 0.8152(7) 0.4115(6) 0.6726(6) 0.057(2) Uani 1 1 d . . . . .
O1 O 1.2059(8) 0.3118(7) 0.8592(5) 0.063(2) Uani 1 1 d . . . . .
O3 O 1.2014(9) 0.1716(6) 0.9711(7) 0.072(3) Uani 1 1 d . . . . .
F1 F 1.0205(8) 0.3914(7) 0.9957(8) 0.103(3) Uani 1 1 d . . . . .
C18 C 0.7768(8) 0.7424(6) 0.5234(6) 0.0281(19) Uani 1 1 d . . . . .
F6 F 0.6515(9) 0.4266(8) 0.9163(5) 0.106(3) Uani 1 1 d . . . . .
F2 F 0.9669(8) 0.2568(7) 0.9640(7) 0.098(3) Uani 1 1 d . . . . .
F3 F 1.0186(7) 0.2699(9) 1.0974(7) 0.107(4) Uani 1 1 d . . . . .
C11 C 0.6829(9) 1.0541(6) 0.5595(6) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.653421 1.019007 0.515474 0.037 Uiso 1 1 calc R . . . .
C20 C 0.4366(8) 0.6488(7) 0.5395(6) 0.032(2) Uani 1 1 d . . . . .
H20 H 0.471054 0.700380 0.498184 0.038 Uiso 1 1 calc R . . . .
C1 C 0.6364(8) 0.8484(6) 0.8590(6) 0.030(2) Uani 1 1 d . . . . .
H1A H 0.558198 0.859525 0.896582 0.037 Uiso 1 1 calc R . . . .
H1B H 0.693884 0.836744 0.902679 0.037 Uiso 1 1 calc R . . . .
C17 C 0.7479(8) 0.7691(7) 0.4340(7) 0.035(2) Uani 1 1 d . . . . .
H17 H 0.681785 0.808018 0.426936 0.041 Uiso 1 1 calc R . . . .
C19 C 0.4453(7) 0.6392(6) 0.6351(7) 0.030(2) Uani 1 1 d . . . . .
F5 F 0.7672(10) 0.3140(7) 0.8639(7) 0.106(3) Uani 1 1 d . . . . .
C5 C 0.7891(7) 0.7180(6) 0.6752(6) 0.0247(18) Uani 1 1 d . . . . .
C12 C 0.6878(8) 1.0169(6) 0.6528(6) 0.029(2) Uani 1 1 d . . . . .
C6 C 0.4898(7) 0.6520(6) 0.7775(6) 0.0273(19) Uani 1 1 d . . . . .
C29 C 0.3788(9) 0.5142(7) 0.8719(7) 0.037(2) Uani 1 1 d . . . . .
H29A H 0.424715 0.523834 0.922473 0.044 Uiso 1 1 calc R . . . .
H29B H 0.383566 0.446673 0.860111 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6727(8) 0.9299(7) 0.7890(7) 0.032(2) Uani 1 1 d . . . . .
C13 C 0.8781(8) 0.6873(6) 0.5334(7) 0.0290(19) Uani 1 1 d . . . . .
C16 C 0.8199(9) 0.7365(7) 0.3561(7) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.802019 0.752091 0.294461 0.049 Uiso 1 1 calc R . . . .
F4 F 0.8393(8) 0.4570(7) 0.8624(6) 0.096(3) Uani 1 1 d . . . . .
C3 C 0.5458(8) 0.6929(7) 0.8527(7) 0.032(2) Uani 1 1 d . . . . .
H3A H 0.586680 0.643012 0.887385 0.039 Uiso 1 1 calc R . . . .
H3B H 0.485436 0.722147 0.898644 0.039 Uiso 1 1 calc R . . . .
C2 C 0.7563(8) 0.7262(6) 0.7784(6) 0.0293(19) Uani 1 1 d . . . . .
H2A H 0.812845 0.767679 0.799376 0.035 Uiso 1 1 calc R . . . .
H2B H 0.759512 0.663216 0.813261 0.035 Uiso 1 1 calc R . . . .
C10 C 0.7240(10) 1.1457(7) 0.5364(8) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.721171 1.174420 0.474559 0.052 Uiso 1 1 calc R . . . .
C24 C 0.3967(8) 0.5618(7) 0.6961(7) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.7324(8) 1.0701(7) 0.7157(7) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.9191(9) 0.6805(8) 0.3676(7) 0.042(2) Uani 1 1 d . . . . .
H15 H 0.966455 0.659247 0.312918 0.050 Uiso 1 1 calc R . . . .
C23 C 0.3349(9) 0.4917(7) 0.6630(8) 0.038(2) Uani 1 1 d . . . . .
H23 H 0.301622 0.439527 0.704075 0.045 Uiso 1 1 calc R . . . .
N01B N 0.9350(8) 0.8941(7) 0.6644(9) 0.059(3) Uani 1 1 d . . . . .
C25 C 0.7645(10) 1.0371(8) 0.8885(8) 0.046(3) Uani 1 1 d . . . . .
H25A H 0.738224 1.102060 0.900427 0.055 Uiso 1 1 calc R . . . .
H25B H 0.727816 0.994224 0.943160 0.055 Uiso 1 1 calc R . . . .
C21 C 0.3747(9) 0.5791(8) 0.5078(8) 0.044(3) Uani 1 1 d . . . . .
H21 H 0.365902 0.583768 0.443053 0.053 Uiso 1 1 calc R . . . .
C27 C 0.9706(9) 0.6178(7) 0.6730(7) 0.038(2) Uani 1 1 d . . . . .
H27A H 0.989084 0.560046 0.639873 0.046 Uiso 1 1 calc R . . . .
H27B H 0.938811 0.598351 0.740181 0.046 Uiso 1 1 calc R . . . .
C22 C 0.3241(10) 0.5012(7) 0.5682(9) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.282275 0.455121 0.543516 0.058 Uiso 1 1 calc R . . . .
C14 C 0.9503(9) 0.6552(7) 0.4550(7) 0.037(2) Uani 1 1 d . . . . .
H14 H 1.017801 0.617723 0.461319 0.044 Uiso 1 1 calc R . . . .
C8 C 0.7751(10) 1.1619(7) 0.6893(8) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.806357 1.197262 0.732271 0.053 Uiso 1 1 calc R . . . .
C34 C 0.9934(10) 0.9581(8) 0.6395(9) 0.048(3) Uani 1 1 d . . . . .
C26 C 0.8938(11) 1.0316(10) 0.8810(9) 0.057(3) Uani 1 1 d . . . . .
H26A H 0.930609 1.074399 0.827294 0.086 Uiso 1 1 calc GR . . . .
H26B H 0.920089 0.966934 0.871162 0.086 Uiso 1 1 calc GR . . . .
H26C H 0.916428 1.049988 0.939456 0.086 Uiso 1 1 calc GR . . . .
C9 C 0.7697(10) 1.1975(7) 0.6002(8) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.797532 1.259646 0.579923 0.057 Uiso 1 1 calc R . . . .
C30 C 0.2505(10) 0.5428(9) 0.9024(9) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.203617 0.524915 0.856019 0.084 Uiso 1 1 calc GR . . . .
H30B H 0.245669 0.611231 0.905907 0.084 Uiso 1 1 calc GR . . . .
H30C H 0.220112 0.510749 0.964677 0.084 Uiso 1 1 calc GR . . . .
C28 C 1.0818(9) 0.6740(9) 0.6674(9) 0.052(3) Uani 1 1 d . . . . .
H28A H 1.113268 0.693524 0.600986 0.078 Uiso 1 1 calc GR . . . .
H28B H 1.139992 0.635005 0.695409 0.078 Uiso 1 1 calc GR . . . .
H28C H 1.064216 0.730024 0.702241 0.078 Uiso 1 1 calc GR . . . .
C35 C 1.0646(11) 1.0423(9) 0.6097(11) 0.067(4) Uani 1 1 d . . . . .
H35A H 1.126814 1.029329 0.557121 0.100 Uiso 1 1 calc GR . . . .
H35B H 1.099791 1.060254 0.662863 0.100 Uiso 1 1 calc GR . . . .
H35C H 1.014920 1.093856 0.589011 0.100 Uiso 1 1 calc GR . . . .
C31 C 1.0417(12) 0.3021(11) 1.0057(11) 0.068(4) Uani 1 1 d . . . . .
C32 C 0.7457(13) 0.4047(11) 0.8499(10) 0.068(4) 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
C33 F8' 1.42(3) . ?
C33 F7 1.42(3) . ?
C33 F9 1.41(3) . ?
C33 S3 1.83(2) . ?
S3 O7 1.54(3) . ?
S3 O8 1.52(3) . ?
S3 O9 1.53(3) . ?
O7 Ge1 1.89(4) . ?
C33' F9' 1.285(16) . ?
C33' F7' 1.288(15) . ?
C33' F13 1.288(16) . ?
C33' S3' 1.812(15) . ?
S3' O7' 1.471(13) . ?
S3' O9' 1.431(14) . ?
S3' O8' 1.394(12) . ?
O7' Ge1 1.962(12) . ?
Ge1 F10 1.735(6) . ?
Ge1 N4 1.940(8) . ?
Ge1 N3 1.920(8) . ?
Ge1 N2 1.941(8) . ?
Ge1 N1 2.099(9) . ?
S1 O2 1.437(8) . ?
S1 O1 1.441(9) . ?
S1 O3 1.450(10) . ?
S1 C31 1.841(15) . ?
S2 O4 1.437(8) . ?
S2 O6 1.456(9) . ?
S2 O5 1.429(9) . ?
S2 C32 1.796(15) . ?
N4 C19 1.404(11) . ?
N4 C6 1.338(12) . ?
N3 C18 1.395(11) . ?
N3 C5 1.351(11) . ?
N2 C12 1.381(12) . ?
N2 C4 1.354(12) . ?
N1 C1 1.498(11) . ?
N1 C3 1.522(11) . ?
N1 C2 1.523(12) . ?
N5 C4 1.346(12) . ?
N5 C7 1.416(13) . ?
N5 C25 1.490(12) . ?
N7 C6 1.333(12) . ?
N7 C29 1.486(12) . ?
N7 C24 1.390(13) . ?
N6 C5 1.333(11) . ?
N6 C13 1.388(12) . ?
N6 C27 1.478(12) . ?
F1 C31 1.290(17) . ?
C18 C17 1.399(13) . ?
C18 C13 1.418(13) . ?
F6 C32 1.373(17) . ?
F2 C31 1.337(16) . ?
F3 C31 1.341(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(13) . ?
C11 C10 1.388(13) . ?
C20 H20 0.9500 . ?
C20 C19 1.389(13) . ?
C20 C21 1.387(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C4 1.484(14) . ?
C17 H17 0.9500 . ?
C17 C16 1.389(14) . ?
C19 C24 1.407(14) . ?
F5 C32 1.316(17) . ?
C5 C2 1.483(13) . ?
C12 C7 1.398(13) . ?
C6 C3 1.514(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.533(16) . ?
C13 C14 1.393(13) . ?
C16 H16 0.9500 . ?
C16 C15 1.408(16) . ?
F4 C32 1.369(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.402(15) . ?
C24 C23 1.400(13) . ?
C7 C8 1.403(14) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(15) . ?
C23 H23 0.9500 . ?
C23 C22 1.384(16) . ?
N01B C34 1.138(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.481(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.513(15) . ?
C22 H22 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.347(16) . ?
C34 C35 1.456(16) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C9 H9 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F8' C33 S3 102.9(19) . . ?
F7 C33 F8' 114(2) . . ?
F7 C33 S3 103(2) . . ?
F9 C33 F8' 114(2) . . ?
F9 C33 F7 116(2) . . ?
F9 C33 S3 105(2) . . ?
O7 S3 C33 101(2) . . ?
O8 S3 C33 100(2) . . ?
O8 S3 O7 118(2) . . ?
O8 S3 O9 119.2(19) . . ?
O9 S3 C33 100.1(17) . . ?
O9 S3 O7 113.5(18) . . ?
S3 O7 Ge1 138(4) . . ?
F9' C33' F7' 112.6(16) . . ?
F9' C33' F13 105.6(15) . . ?
F9' C33' S3' 112.8(11) . . ?
F7' C33' S3' 108.4(11) . . ?
F13 C33' F7' 103.5(16) . . ?
F13 C33' S3' 113.7(12) . . ?
O7' S3' C33' 98.7(7) . . ?
O9' S3' C33' 106.4(10) . . ?
O9' S3' O7' 108.3(12) . . ?
O8' S3' C33' 108.2(8) . . ?
O8' S3' O7' 113.5(10) . . ?
O8' S3' O9' 119.5(11) . . ?
S3' O7' Ge1 133.3(10) . . ?
O7 Ge1 N4 82.6(16) . . ?
O7 Ge1 N3 169.1(15) . . ?
O7 Ge1 N2 89.2(16) . . ?
O7 Ge1 N1 85.6(14) . . ?
O7' Ge1 N1 86.1(5) . . ?
F10 Ge1 O7 94.1(14) . . ?
F10 Ge1 O7' 93.4(5) . . ?
F10 Ge1 N4 98.7(3) . . ?
F10 Ge1 N3 95.4(3) . . ?
F10 Ge1 N2 98.1(3) . . ?
F10 Ge1 N1 179.1(3) . . ?
N4 Ge1 O7' 87.9(6) . . ?
N4 Ge1 N2 161.7(3) . . ?
N4 Ge1 N1 82.0(3) . . ?
N3 Ge1 O7' 171.1(5) . . ?
N3 Ge1 N4 90.7(3) . . ?
N3 Ge1 N2 94.7(3) . . ?
N3 Ge1 N1 85.0(3) . . ?
N2 Ge1 O7' 84.1(6) . . ?
N2 Ge1 N1 81.1(3) . . ?
O2 S1 O1 114.4(5) . . ?
O2 S1 O3 114.9(5) . . ?
O2 S1 C31 101.9(6) . . ?
O1 S1 O3 115.5(6) . . ?
O1 S1 C31 103.1(6) . . ?
O3 S1 C31 104.7(7) . . ?
O4 S2 O6 113.4(5) . . ?
O4 S2 C32 105.6(6) . . ?
O6 S2 C32 103.5(6) . . ?
O5 S2 O4 114.7(5) . . ?
O5 S2 O6 114.8(5) . . ?
O5 S2 C32 103.0(6) . . ?
C19 N4 Ge1 136.7(6) . . ?
C6 N4 Ge1 114.7(6) . . ?
C6 N4 C19 108.0(7) . . ?
C18 N3 Ge1 137.2(6) . . ?
C5 N3 Ge1 115.0(6) . . ?
C5 N3 C18 107.0(7) . . ?
C12 N2 Ge1 138.5(6) . . ?
C4 N2 Ge1 114.2(6) . . ?
C4 N2 C12 107.3(7) . . ?
C1 N1 Ge1 108.7(5) . . ?
C1 N1 C3 110.5(7) . . ?
C1 N1 C2 108.7(7) . . ?
C3 N1 Ge1 109.0(5) . . ?
C3 N1 C2 111.7(7) . . ?
C2 N1 Ge1 108.2(5) . . ?
C4 N5 C7 107.9(8) . . ?
C4 N5 C25 127.4(8) . . ?
C7 N5 C25 124.7(8) . . ?
C6 N7 C29 126.8(8) . . ?
C6 N7 C24 109.1(8) . . ?
C24 N7 C29 123.4(8) . . ?
C5 N6 C13 108.0(7) . . ?
C5 N6 C27 126.7(8) . . ?
C13 N6 C27 125.3(8) . . ?
N3 C18 C17 132.0(9) . . ?
N3 C18 C13 106.8(8) . . ?
C17 C18 C13 121.2(8) . . ?
C12 C11 H11 122.4 . . ?
C10 C11 H11 122.4 . . ?
C10 C11 C12 115.3(9) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
C21 C20 C19 116.4(9) . . ?
N1 C1 H1A 110.8 . . ?
N1 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C4 C1 N1 104.8(7) . . ?
C4 C1 H1A 110.8 . . ?
C4 C1 H1B 110.8 . . ?
C18 C17 H17 121.3 . . ?
C16 C17 C18 117.3(10) . . ?
C16 C17 H17 121.3 . . ?
N4 C19 C24 106.5(8) . . ?
C20 C19 N4 131.4(9) . . ?
C20 C19 C24 122.0(8) . . ?
N3 C5 C2 120.2(8) . . ?
N6 C5 N3 111.5(8) . . ?
N6 C5 C2 128.3(8) . . ?
N2 C12 C11 130.2(8) . . ?
N2 C12 C7 108.8(8) . . ?
C7 C12 C11 121.0(8) . . ?
N4 C6 C3 120.7(8) . . ?
N7 C6 N4 110.3(8) . . ?
N7 C6 C3 129.0(8) . . ?
N7 C29 H29A 110.1 . . ?
N7 C29 H29B 110.1 . . ?
N7 C29 C30 108.1(8) . . ?
H29A C29 H29B 108.4 . . ?
C30 C29 H29A 110.1 . . ?
C30 C29 H29B 110.1 . . ?
N2 C4 C1 120.4(8) . . ?
N5 C4 N2 110.6(8) . . ?
N5 C4 C1 129.0(8) . . ?
N6 C13 C18 106.6(8) . . ?
N6 C13 C14 132.1(9) . . ?
C14 C13 C18 121.2(9) . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.7(10) . . ?
C15 C16 H16 119.7 . . ?
N1 C3 H3A 110.5 . . ?
N1 C3 H3B 110.5 . . ?
C6 C3 N1 106.2(7) . . ?
C6 C3 H3A 110.5 . . ?
C6 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
N1 C2 H2A 109.6 . . ?
N1 C2 H2B 109.6 . . ?
C5 C2 N1 110.3(7) . . ?
C5 C2 H2A 109.6 . . ?
C5 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C11 C10 H10 118.5 . . ?
C11 C10 C9 122.9(10) . . ?
C9 C10 H10 118.5 . . ?
N7 C24 C19 106.0(8) . . ?
N7 C24 C23 132.9(10) . . ?
C23 C24 C19 121.0(9) . . ?
C12 C7 N5 105.4(8) . . ?
C12 C7 C8 122.2(9) . . ?
C8 C7 N5 132.4(9) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 C16 122.8(9) . . ?
C14 C15 H15 118.6 . . ?
C24 C23 H23 121.3 . . ?
C22 C23 C24 117.5(10) . . ?
C22 C23 H23 121.3 . . ?
N5 C25 H25A 109.1 . . ?
N5 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 N5 112.3(9) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C20 C21 H21 118.7 . . ?
C20 C21 C22 122.5(10) . . ?
C22 C21 H21 118.7 . . ?
N6 C27 H27A 109.4 . . ?
N6 C27 H27B 109.4 . . ?
N6 C27 C28 111.4(8) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C23 C22 C21 120.6(9) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C13 C14 H14 121.6 . . ?
C15 C14 C13 116.8(10) . . ?
C15 C14 H14 121.6 . . ?
C7 C8 H8 121.6 . . ?
C9 C8 C7 116.7(10) . . ?
C9 C8 H8 121.6 . . ?
N01B C34 C35 177.7(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 121.9(10) . . ?
C8 C9 H9 119.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F1 C31 S1 112.2(10) . . ?
F1 C31 F2 108.8(12) . . ?
F1 C31 F3 110.3(14) . . ?
F2 C31 S1 110.6(11) . . ?
F2 C31 F3 105.3(12) . . ?
F3 C31 S1 109.5(10) . . ?
F6 C32 S2 108.7(11) . . ?
F5 C32 S2 113.0(9) . . ?
F5 C32 F6 108.0(13) . . ?
F5 C32 F4 110.9(13) . . ?
F4 C32 S2 108.4(10) . . ?
F4 C32 F6 107.7(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 213.9 44.4 ?
2 0.078 0.455 0.777 11.1 0.0 ?
3 -0.078 0.545 0.223 11.1 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_asrs11057_p21n
_database_code_depnum_ccdc_archive 'CCDC 1587202'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H31 F2 Ge N7, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H33 F8 Ge N7 O6 S2'
_chemical_formula_weight         900.36
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   14.2065(6)
_cell_length_b                   18.0706(8)
_cell_length_c                   14.8299(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.697(2)
_cell_angle_gamma                90
_cell_volume                     3646.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9285
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.948
_cell_measurement_theta_min      2.854
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0690 before and 0.0609 after correction. The Ratio of minimum to maximum transmission is 0.9142. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            103933
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.162
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6192
_reflns_number_total             8058
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.107
_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)+(0.0410P)²+6.0496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1097
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B), C29(H29A,H29B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C23(H23), C11(H11), C14(H14), C8(H8), C10(H10), C16(H16),
 C9(H9), C22(H22), C21(H21), C15(H15)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C26(H26A,H26B,H26C)
;
_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
Ge1 Ge 0.79473(2) 0.30896(2) 0.42194(2) 0.01532(8) Uani 1 1 d . . . . .
S2 S 0.51629(6) 0.44230(5) 0.64890(6) 0.02649(18) Uani 1 1 d . . . . .
S1 S 0.88523(6) 0.29264(5) 0.82932(6) 0.02717(18) Uani 1 1 d . . . . .
F1 F 0.88782(12) 0.28054(9) 0.37538(13) 0.0241(4) Uani 1 1 d . . . . .
F2 F 0.86401(13) 0.30151(10) 0.54139(12) 0.0245(4) Uani 1 1 d . . . . .
F3 F 0.91994(17) 0.43064(12) 0.88533(16) 0.0473(6) Uani 1 1 d . . . . .
N3 N 0.70013(17) 0.31920(12) 0.29734(16) 0.0153(5) Uani 1 1 d . . . . .
F4 F 0.82006(16) 0.41845(12) 0.74758(15) 0.0429(5) Uani 1 1 d . . . . .
N4 N 0.81836(17) 0.41500(13) 0.42749(17) 0.0170(5) Uani 1 1 d . . . . .
N1 N 0.67230(17) 0.34318(13) 0.46770(16) 0.0162(5) Uani 1 1 d . . . . .
F6 F 0.60608(18) 0.32196(13) 0.72695(18) 0.0511(6) Uani 1 1 d . . . . .
F7 F 0.53979(19) 0.38389(14) 0.81577(16) 0.0525(6) Uani 1 1 d . . . . .
F5 F 0.77157(18) 0.39472(13) 0.86933(18) 0.0503(6) Uani 1 1 d . . . . .
N2 N 0.73748(18) 0.21222(13) 0.43398(17) 0.0191(5) Uani 1 1 d . . . . .
O6 O 0.50254(17) 0.40729(14) 0.55815(17) 0.0348(6) Uani 1 1 d . . . . .
N7 N 0.78418(18) 0.52596(13) 0.47063(18) 0.0201(5) Uani 1 1 d . . . . .
O5 O 0.42971(18) 0.47837(14) 0.66052(18) 0.0362(6) Uani 1 1 d . . . . .
O1 O 0.97464(18) 0.29903(15) 0.80354(19) 0.0396(6) Uani 1 1 d . . . . .
F8 F 0.44972(19) 0.32092(14) 0.7018(2) 0.0628(7) Uani 1 1 d . . . . .
N5 N 0.64802(19) 0.14366(14) 0.49989(17) 0.0220(5) Uani 1 1 d . . . . .
O2 O 0.9003(2) 0.26729(15) 0.92481(19) 0.0425(7) Uani 1 1 d . . . . .
O4 O 0.60585(19) 0.48320(15) 0.68376(19) 0.0413(6) Uani 1 1 d . . . . .
O3 O 0.80394(19) 0.25957(15) 0.7608(2) 0.0460(7) Uani 1 1 d . . . . .
N6 N 0.54943(18) 0.34021(14) 0.20749(18) 0.0213(5) Uani 1 1 d . . . . .
C6 C 0.7667(2) 0.45367(16) 0.4726(2) 0.0181(6) Uani 1 1 d . . . . .
C5 C 0.6092(2) 0.33823(15) 0.2953(2) 0.0173(6) Uani 1 1 d . . . . .
C18 C 0.7000(2) 0.30746(15) 0.2037(2) 0.0184(6) Uani 1 1 d . . . . .
C24 C 0.8742(2) 0.46514(16) 0.3933(2) 0.0196(6) Uani 1 1 d . . . . .
C12 C 0.7472(2) 0.13953(16) 0.4072(2) 0.0211(6) Uani 1 1 d . . . . .
C4 C 0.6780(2) 0.21205(16) 0.4883(2) 0.0198(6) Uani 1 1 d . . . . .
C7 C 0.6911(2) 0.09596(17) 0.4496(2) 0.0237(6) Uani 1 1 d . . . . .
C3 C 0.7011(2) 0.41451(16) 0.5194(2) 0.0210(6) Uani 1 1 d . . . . .
H3A H 0.642172 0.444784 0.516228 0.025 Uiso 1 1 calc R . . . .
H3B H 0.736169 0.404940 0.586389 0.025 Uiso 1 1 calc R . . . .
C1 C 0.6555(2) 0.28278(16) 0.5306(2) 0.0211(6) Uani 1 1 d . . . . .
H1A H 0.699455 0.288996 0.595317 0.025 Uiso 1 1 calc R . . . .
H1B H 0.586524 0.283144 0.532794 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5830(2) 0.35306(17) 0.3841(2) 0.0196(6) Uani 1 1 d . . . . .
H2A H 0.530567 0.318577 0.389085 0.024 Uiso 1 1 calc R . . . .
H2B H 0.557795 0.404219 0.383185 0.024 Uiso 1 1 calc R . . . .
C19 C 0.8530(2) 0.53541(17) 0.4206(2) 0.0209(6) Uani 1 1 d . . . . .
C17 C 0.7753(2) 0.28794(16) 0.1657(2) 0.0227(6) Uani 1 1 d . . . . .
H17 H 0.840281 0.279013 0.204305 0.027 Uiso 1 1 calc R . . . .
C13 C 0.6046(2) 0.32043(16) 0.1470(2) 0.0214(6) Uani 1 1 d . . . . .
C20 C 0.8958(3) 0.59912(19) 0.3965(2) 0.0302(7) Uani 1 1 d . . . . .
H20 H 0.881366 0.647028 0.415320 0.036 Uiso 1 1 calc R . . . .
C29 C 0.7367(2) 0.58625(17) 0.5085(2) 0.0260(7) Uani 1 1 d . . . . .
H29A H 0.673439 0.568234 0.515698 0.031 Uiso 1 1 calc R . . . .
H29B H 0.722275 0.627712 0.462943 0.031 Uiso 1 1 calc R . . . .
C23 C 0.9392(2) 0.45507(19) 0.3401(2) 0.0274(7) Uani 1 1 d . . . . .
H23 H 0.954075 0.407252 0.321359 0.033 Uiso 1 1 calc R . . . .
C11 C 0.8001(2) 0.10970(18) 0.3504(2) 0.0270(7) Uani 1 1 d . . . . .
H11 H 0.837434 0.139825 0.320905 0.032 Uiso 1 1 calc R . . . .
C25 C 0.5842(3) 0.12254(19) 0.5583(2) 0.0295(7) Uani 1 1 d . . . . .
H25A H 0.552417 0.074531 0.535980 0.035 Uiso 1 1 calc R . . . .
H25B H 0.531790 0.160079 0.551037 0.035 Uiso 1 1 calc R . . . .
C14 C 0.5795(3) 0.31315(18) 0.0494(2) 0.0296(7) Uani 1 1 d . . . . .
H14 H 0.514269 0.320917 0.010700 0.036 Uiso 1 1 calc R . . . .
C8 C 0.6869(3) 0.01908(18) 0.4377(2) 0.0317(8) Uani 1 1 d . . . . .
H8 H 0.649015 -0.011334 0.466292 0.038 Uiso 1 1 calc R . . . .
C10 C 0.7953(3) 0.03353(19) 0.3391(3) 0.0357(8) Uani 1 1 d . . . . .
H10 H 0.830418 0.010644 0.300902 0.043 Uiso 1 1 calc R . . . .
C16 C 0.7504(3) 0.28218(18) 0.0684(2) 0.0317(8) Uani 1 1 d . . . . .
H16 H 0.799871 0.269875 0.039368 0.038 Uiso 1 1 calc R . . . .
C27 C 0.4442(2) 0.3614(2) 0.1782(2) 0.0303(7) Uani 1 1 d . . . . .
C9 C 0.7404(3) -0.01004(19) 0.3822(3) 0.0380(9) Uani 1 1 d . . . . .
H9 H 0.739781 -0.062096 0.373079 0.046 Uiso 1 1 calc R . . . .
C28 C 0.4296(3) 0.4336(2) 0.1229(3) 0.0383(9) Uani 1 1 d . . . . .
H28A H 0.445634 0.426094 0.063577 0.057 Uiso 1 1 calc GR . . . .
H28B H 0.472702 0.471778 0.160074 0.057 Uiso 1 1 calc GR . . . .
H28C H 0.360952 0.449465 0.109526 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.9810(3) 0.5181(2) 0.3159(3) 0.0360(8) Uani 1 1 d . . . . .
H22 H 1.025339 0.513439 0.278956 0.043 Uiso 1 1 calc R . . . .
C21 C 0.9603(3) 0.5884(2) 0.3439(3) 0.0360(8) Uani 1 1 d . . . . .
H21 H 0.991574 0.630167 0.326146 0.043 Uiso 1 1 calc R . . . .
C31 C 0.8470(3) 0.38849(19) 0.8334(2) 0.0308(7) Uani 1 1 d . . . . .
C32 C 0.5292(3) 0.3635(2) 0.7276(3) 0.0339(8) Uani 1 1 d . . . . .
C30 C 0.7995(3) 0.6141(2) 0.6020(3) 0.0489(11) Uani 1 1 d . . . . .
H30A H 0.862653 0.631312 0.595529 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.810717 0.574060 0.648371 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.765954 0.655247 0.622968 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.6404(3) 0.1161(3) 0.6601(3) 0.0502(11) Uani 1 1 d . . . . .
H26A H 0.692479 0.079087 0.667594 0.075 Uiso 1 1 calc GR . . . .
H26B H 0.595812 0.100976 0.696361 0.075 Uiso 1 1 calc GR . . . .
H26C H 0.669743 0.164110 0.683167 0.075 Uiso 1 1 calc GR . . . .
C15 C 0.6548(3) 0.29399(19) 0.0123(2) 0.0347(8) Uani 1 1 d . . . . .
H15 H 0.640825 0.288684 -0.053976 0.042 Uiso 1 1 calc R . . . .


_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 F1 1.7360(17) . ?
Ge1 F2 1.7672(17) . ?
Ge1 N3 1.956(2) . ?
Ge1 N4 1.943(2) . ?
Ge1 N1 2.132(2) . ?
Ge1 N2 1.958(2) . ?
S2 O6 1.449(3) . ?
S2 O5 1.445(2) . ?
S2 O4 1.433(3) . ?
S2 C32 1.817(4) . ?
S1 O1 1.432(2) . ?
S1 O2 1.445(3) . ?
S1 O3 1.431(3) . ?
S1 C31 1.822(4) . ?
F3 C31 1.337(4) . ?
N3 C5 1.329(4) . ?
N3 C18 1.404(4) . ?
F4 C31 1.334(4) . ?
N4 C6 1.326(4) . ?
N4 C24 1.392(4) . ?
N1 C3 1.496(4) . ?
N1 C1 1.498(4) . ?
N1 C2 1.509(4) . ?
F6 C32 1.327(4) . ?
F7 C32 1.325(4) . ?
F5 C31 1.331(4) . ?
N2 C12 1.391(4) . ?
N2 C4 1.324(4) . ?
N7 C6 1.332(4) . ?
N7 C19 1.396(4) . ?
N7 C29 1.475(4) . ?
F8 C32 1.329(4) . ?
N5 C4 1.334(4) . ?
N5 C7 1.392(4) . ?
N5 C25 1.473(4) . ?
N6 C5 1.335(4) . ?
N6 C13 1.397(4) . ?
N6 C27 1.482(4) . ?
C6 C3 1.490(4) . ?
C5 C2 1.491(4) . ?
C18 C17 1.390(4) . ?
C18 C13 1.393(4) . ?
C24 C19 1.392(4) . ?
C24 C23 1.388(4) . ?
C12 C7 1.392(4) . ?
C12 C11 1.388(4) . ?
C4 C1 1.498(4) . ?
C7 C8 1.400(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C19 C20 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(4) . ?
C13 C14 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.504(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.496(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(5) . ?
C27 C28 1.524(5) . ?
C9 H9 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.394(5) . ?
C21 H21 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C15 H15 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
F1 Ge1 F2 96.18(8) . . ?
F1 Ge1 N3 92.72(9) . . ?
F1 Ge1 N4 99.58(9) . . ?
F1 Ge1 N1 175.28(9) . . ?
F1 Ge1 N2 98.98(9) . . ?
F2 Ge1 N3 170.95(9) . . ?
F2 Ge1 N4 89.59(9) . . ?
F2 Ge1 N1 88.47(9) . . ?
F2 Ge1 N2 88.10(9) . . ?
N3 Ge1 N1 82.61(9) . . ?
N3 Ge1 N2 88.85(10) . . ?
N4 Ge1 N3 90.58(10) . . ?
N4 Ge1 N1 81.22(9) . . ?
N4 Ge1 N2 161.44(10) . . ?
N2 Ge1 N1 80.31(9) . . ?
O6 S2 C32 102.50(17) . . ?
O5 S2 O6 114.55(15) . . ?
O5 S2 C32 102.09(15) . . ?
O4 S2 O6 115.41(15) . . ?
O4 S2 O5 114.97(16) . . ?
O4 S2 C32 104.88(17) . . ?
O1 S1 O2 113.22(16) . . ?
O1 S1 C31 103.19(16) . . ?
O2 S1 C31 103.33(16) . . ?
O3 S1 O1 116.17(17) . . ?
O3 S1 O2 115.16(18) . . ?
O3 S1 C31 103.47(16) . . ?
C5 N3 Ge1 116.45(19) . . ?
C5 N3 C18 106.9(2) . . ?
C18 N3 Ge1 136.50(19) . . ?
C6 N4 Ge1 115.29(19) . . ?
C6 N4 C24 107.3(2) . . ?
C24 N4 Ge1 137.4(2) . . ?
C3 N1 Ge1 106.56(17) . . ?
C3 N1 C1 112.2(2) . . ?
C3 N1 C2 111.2(2) . . ?
C1 N1 Ge1 106.08(17) . . ?
C1 N1 C2 110.6(2) . . ?
C2 N1 Ge1 110.06(16) . . ?
C12 N2 Ge1 137.7(2) . . ?
C4 N2 Ge1 114.33(19) . . ?
C4 N2 C12 107.7(2) . . ?
C6 N7 C19 107.2(2) . . ?
C6 N7 C29 127.4(3) . . ?
C19 N7 C29 125.3(2) . . ?
C4 N5 C7 107.4(2) . . ?
C4 N5 C25 126.1(3) . . ?
C7 N5 C25 126.5(3) . . ?
C5 N6 C13 107.6(2) . . ?
C5 N6 C27 126.7(3) . . ?
C13 N6 C27 125.7(3) . . ?
N4 C6 N7 111.8(3) . . ?
N4 C6 C3 119.7(3) . . ?
N7 C6 C3 128.5(3) . . ?
N3 C5 N6 111.7(2) . . ?
N3 C5 C2 120.9(3) . . ?
N6 C5 C2 127.3(3) . . ?
C17 C18 N3 131.0(3) . . ?
C17 C18 C13 121.8(3) . . ?
C13 C18 N3 107.2(2) . . ?
C19 C24 N4 107.1(3) . . ?
C23 C24 N4 131.6(3) . . ?
C23 C24 C19 121.4(3) . . ?
N2 C12 C7 106.8(3) . . ?
C11 C12 N2 131.0(3) . . ?
C11 C12 C7 122.3(3) . . ?
N2 C4 N5 111.3(3) . . ?
N2 C4 C1 120.2(3) . . ?
N5 C4 C1 128.4(3) . . ?
N5 C7 C12 106.8(3) . . ?
N5 C7 C8 132.3(3) . . ?
C12 C7 C8 120.9(3) . . ?
N1 C3 H3A 110.4 . . ?
N1 C3 H3B 110.4 . . ?
C6 C3 N1 106.6(2) . . ?
C6 C3 H3A 110.4 . . ?
C6 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N1 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
C4 C1 N1 105.7(2) . . ?
C4 C1 H1A 110.6 . . ?
C4 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C5 C2 N1 109.9(2) . . ?
C5 C2 H2A 109.7 . . ?
C5 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C24 C19 N7 106.6(2) . . ?
C24 C19 C20 122.0(3) . . ?
C20 C19 N7 131.3(3) . . ?
C18 C17 H17 121.8 . . ?
C16 C17 C18 116.4(3) . . ?
C16 C17 H17 121.8 . . ?
C18 C13 N6 106.5(3) . . ?
C18 C13 C14 121.7(3) . . ?
C14 C13 N6 131.8(3) . . ?
C19 C20 H20 122.0 . . ?
C21 C20 C19 116.1(3) . . ?
C21 C20 H20 122.0 . . ?
N7 C29 H29A 109.1 . . ?
N7 C29 H29B 109.1 . . ?
N7 C29 C30 112.6(3) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C24 C23 H23 121.7 . . ?
C22 C23 C24 116.5(3) . . ?
C22 C23 H23 121.7 . . ?
C12 C11 H11 121.9 . . ?
C10 C11 C12 116.3(3) . . ?
C10 C11 H11 121.9 . . ?
N5 C25 H25A 109.2 . . ?
N5 C25 H25B 109.2 . . ?
N5 C25 C26 111.9(3) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C13 C14 H14 121.9 . . ?
C15 C14 C13 116.2(3) . . ?
C15 C14 H14 121.9 . . ?
C7 C8 H8 121.8 . . ?
C9 C8 C7 116.4(3) . . ?
C9 C8 H8 121.8 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C17 C16 H16 119.2 . . ?
C17 C16 C15 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
N6 C27 C28 110.4(3) . . ?
C8 C9 C10 122.6(3) . . ?
C8 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C22 H22 118.9 . . ?
C23 C22 C21 122.1(3) . . ?
C21 C22 H22 118.9 . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
F3 C31 S1 111.8(2) . . ?
F4 C31 S1 111.1(2) . . ?
F4 C31 F3 106.3(3) . . ?
F5 C31 S1 112.1(2) . . ?
F5 C31 F3 107.5(3) . . ?
F5 C31 F4 107.7(3) . . ?
F6 C32 S2 111.7(2) . . ?
F6 C32 F8 107.7(3) . . ?
F7 C32 S2 112.2(3) . . ?
F7 C32 F6 107.7(3) . . ?
F7 C32 F8 106.9(3) . . ?
F8 C32 S2 110.4(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C15 C16 122.4(3) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ASRS11052_P21c
_database_code_depnum_ccdc_archive 'CCDC 1587203'
_audit_update_record             
;
2017-11-22 deposited with the CCDC.
2018-03-26 downloaded from the CCDC.
;
_audit_creation_date             2017-11-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C30 H33 Ge N7, 2(C F3 O3 S)'
_chemical_formula_sum            'C32 H33 F6 Ge N7 O6 S2'
_chemical_formula_weight         862.40
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ge 0.18162 1.86805 16.08160 6.37470 3.70680 3.68300 2.85090 0.25160 11.44680
54.76250 2.13129997253
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   14.7605(7)
_cell_length_b                   11.2818(5)
_cell_length_c                   21.5537(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.184(2)
_cell_angle_gamma                90
_cell_volume                     3568.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      33.218
_cell_measurement_theta_min      2.776
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.7103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0438 before and 0.0406 after correction. The Ratio of minimum to maximum transmission is 0.9515. The λ/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    1.6051
_exptl_crystal_description       block
_exptl_crystal_F_000             1762.6963
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            116595
_diffrn_reflns_theta_full        33.2629
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         2.78
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_measured_fraction_theta_max 0.9968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                11594
_reflns_number_total             13707
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.9328
_refine_diff_density_min         -1.0728
_refine_diff_density_rms         0.0916
_refine_ls_d_res_high            0.6479
_refine_ls_d_res_low             7.3373
_refine_ls_goodness_of_fit_ref   1.0506
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     490
_refine_ls_number_reflns         13707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.0506
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+2.2381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0864
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C2(H2a,H2b), C27(H27a,H27b), C29(H29a,H29b),
 C25(H25a,H25b)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C23(H23), C11(H11), C21(H21), C17(H17), C22(H22), C14(H14), C8(H8),
 C10(H10), C16(H16), C15(H15), C9(H9)
2.c Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C26(H26a,H26b,H26c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Ge1 Ge 0.162650(8) 0.404312(11) 0.480952(5) 0.01288(3) Uani 1.000000 .
S1 S 0.37675(2) 0.22649(3) 0.252312(15) 0.01913(6) Uani 1.000000 .
S2 S 0.88475(2) 0.14251(4) 0.292675(16) 0.02548(7) Uani 1.000000 .
F1 F 0.42037(7) 0.10004(11) 0.35332(5) 0.0389(3) Uani 1.000000 .
F3 F 0.52275(7) 0.10268(11) 0.28992(5) 0.0414(3) Uani 1.000000 .
O4 O 0.85143(8) 0.16228(11) 0.22840(5) 0.0303(2) Uani 1.000000 .
F5 F 0.80730(8) 0.06932(12) 0.38891(5) 0.0438(3) Uani 1.000000 .
F2 F 0.40102(9) -0.00140(9) 0.26899(6) 0.0452(3) Uani 1.000000 .
N3 N 0.27565(7) 0.48882(9) 0.46575(5) 0.01383(17) Uani 1.000000 .
N2 N 0.23860(7) 0.24532(9) 0.46431(5) 0.01416(17) Uani 1.000000 .
N1 N 0.15121(7) 0.38335(9) 0.37910(5) 0.01228(16) Uani 1.000000 .
N4 N 0.09055(7) 0.57288(9) 0.43786(5) 0.01500(18) Uani 1.000000 .
N7 N -0.02056(7) 0.62605(10) 0.36451(5) 0.01581(18) Uani 1.000000 .
O1 O 0.28296(7) 0.21173(11) 0.26421(6) 0.0297(2) Uani 1.000000 .
N5 N 0.24121(7) 0.07901(9) 0.40899(5) 0.01578(18) Uani 1.000000 .
N6 N 0.36718(7) 0.56355(9) 0.40116(5) 0.01542(18) Uani 1.000000 .
O2 O 0.39335(9) 0.20631(14) 0.18897(5) 0.0386(3) Uani 1.000000 .
O3 O 0.42064(10) 0.32726(12) 0.28294(8) 0.0472(4) Uani 1.000000 .
C24 C -0.02177(8) 0.70796(11) 0.41253(6) 0.0156(2) Uani 1.000000 .
C6 C 0.04650(8) 0.54823(11) 0.38278(5) 0.01434(19) Uani 1.000000 .
C4 C 0.21122(8) 0.19155(10) 0.41102(5) 0.01407(19) Uani 1.000000 .
C19 C 0.04792(8) 0.67337(11) 0.45854(6) 0.0150(2) Uani 1.000000 .
C5 C 0.29240(8) 0.49884(10) 0.40662(5) 0.01312(18) Uani 1.000000 .
C13 C 0.34395(8) 0.55052(11) 0.50194(6) 0.0153(2) Uani 1.000000 .
C1 C 0.14857(8) 0.25377(10) 0.36317(5) 0.0151(2) Uani 1.000000 .
H1a H 0.08583(8) 0.22277(10) 0.36319(5) 0.0181(2) Uiso 1.000000 R
H1b H 0.16828(8) 0.24125(10) 0.32118(5) 0.0181(2) Uiso 1.000000 R
C20 C 0.06293(9) 0.73529(12) 0.51464(6) 0.0194(2) Uani 1.000000 .
H20 H 0.10964(9) 0.71259(12) 0.54620(6) 0.0233(3) Uiso 1.000000 R
C18 C 0.40189(8) 0.59778(11) 0.46118(6) 0.0164(2) Uani 1.000000 .
C12 C 0.29006(8) 0.16226(11) 0.50063(6) 0.0149(2) Uani 1.000000 .
C3 C 0.06481(8) 0.43735(11) 0.34918(6) 0.0158(2) Uani 1.000000 .
H3a H 0.07062(8) 0.45508(11) 0.30480(6) 0.0190(2) Uiso 1.000000 R
H3b H 0.01366(8) 0.38115(11) 0.35103(6) 0.0190(2) Uiso 1.000000 R
C7 C 0.29274(8) 0.05768(11) 0.46590(6) 0.0169(2) Uani 1.000000 .
C23 C -0.07753(9) 0.80544(12) 0.41961(6) 0.0198(2) Uani 1.000000 .
H23 H -0.12380(9) 0.82890(12) 0.38792(6) 0.0237(3) Uiso 1.000000 R
C11 C 0.33399(8) 0.17117(12) 0.56095(6) 0.0184(2) Uani 1.000000 .
H11 H 0.33100(8) 0.24144(12) 0.58492(6) 0.0221(3) Uiso 1.000000 R
O6 O 0.91222(14) 0.24615(18) 0.32734(7) 0.0743(7) Uani 1.000000 .
C21 C 0.00669(10) 0.83161(12) 0.52245(6) 0.0217(2) Uani 1.000000 .
H21 H 0.01463(10) 0.87508(12) 0.56040(6) 0.0260(3) Uiso 1.000000 R
C17 C 0.47947(9) 0.66246(12) 0.48246(7) 0.0230(3) Uani 1.000000 .
H17 H 0.51867(9) 0.69476(12) 0.45462(7) 0.0277(3) Uiso 1.000000 R
C2 C 0.23270(8) 0.44248(11) 0.35488(5) 0.01471(19) Uani 1.000000 .
H2a H 0.26805(8) 0.38267(11) 0.33403(5) 0.0177(2) Uiso 1.000000 R
H2b H 0.21129(8) 0.50342(11) 0.32363(5) 0.0177(2) Uiso 1.000000 R
C27 C 0.40391(9) 0.59988(11) 0.34319(6) 0.0195(2) Uani 1.000000 .
H27a H 0.47110(9) 0.59198(11) 0.34848(6) 0.0234(3) Uiso 1.000000 R
H27b H 0.37961(9) 0.54700(11) 0.30868(6) 0.0234(3) Uiso 1.000000 R
C29 C -0.09172(9) 0.61092(13) 0.31203(6) 0.0216(2) Uani 1.000000 .
H29a H -0.11405(9) 0.68964(13) 0.29695(6) 0.0259(3) Uiso 1.000000 R
H29b H -0.06579(9) 0.57018(13) 0.27729(6) 0.0259(3) Uiso 1.000000 R
C25 C 0.21909(10) -0.00778(11) 0.35905(6) 0.0201(2) Uani 1.000000 .
H25a H 0.20130(10) 0.03463(11) 0.31939(6) 0.0241(3) Uiso 1.000000 R
H25b H 0.27398(10) -0.05556(11) 0.35372(6) 0.0241(3) Uiso 1.000000 R
C22 C -0.06166(9) 0.86628(12) 0.47556(7) 0.0218(2) Uani 1.000000 .
H22 H -0.09809(9) 0.93345(12) 0.48241(7) 0.0262(3) Uiso 1.000000 R
C14 C 0.36116(9) 0.56593(13) 0.56632(6) 0.0207(2) Uani 1.000000 .
H14 H 0.32183(9) 0.53403(13) 0.59418(6) 0.0248(3) Uiso 1.000000 R
F6 F 0.72251(10) 0.1732(3) 0.32427(8) 0.1076(9) Uani 1.000000 .
C28 C 0.37835(10) 0.72716(12) 0.32663(7) 0.0250(3) Uani 1.000000 .
H28a H 0.4059(7) 0.7505(4) 0.2891(4) 0.0374(4) Uiso 1.000000 GR
H28b H 0.31191(11) 0.7340(3) 0.3188(6) 0.0374(4) Uiso 1.000000 GR
H28c H 0.4008(8) 0.77926(18) 0.3613(3) 0.0374(4) Uiso 1.000000 GR
C8 C 0.34163(10) -0.04131(12) 0.48930(7) 0.0241(3) Uani 1.000000 .
H8 H 0.34412(10) -0.11204(12) 0.46562(7) 0.0289(3) Uiso 1.000000 R
C10 C 0.38223(10) 0.07272(13) 0.58431(7) 0.0238(3) Uani 1.000000 .
H10 H 0.41324(10) 0.07550(13) 0.62526(7) 0.0286(3) Uiso 1.000000 R
C16 C 0.49625(9) 0.67702(13) 0.54645(8) 0.0262(3) Uani 1.000000 .
H16 H 0.54864(9) 0.72024(13) 0.56291(8) 0.0314(3) Uiso 1.000000 R
C15 C 0.43842(10) 0.63005(14) 0.58773(7) 0.0259(3) Uani 1.000000 .
H15 H 0.45244(10) 0.64241(14) 0.63130(7) 0.0310(3) Uiso 1.000000 R
C9 C 0.38636(11) -0.03099(14) 0.54888(7) 0.0278(3) Uani 1.000000 .
H9 H 0.42094(11) -0.09624(14) 0.56632(7) 0.0334(3) Uiso 1.000000 R
C31 C 0.43340(10) 0.10056(13) 0.29292(7) 0.0239(3) Uani 1.000000 .
C30 C -0.17037(11) 0.53911(18) 0.33167(8) 0.0341(4) Uani 1.000000 .
H30a H -0.2170(5) 0.5299(12) 0.2961(2) 0.0512(5) Uiso 1.000000 GR
H30b H -0.1484(2) 0.4608(5) 0.3461(7) 0.0512(5) Uiso 1.000000 GR
H30c H -0.1967(7) 0.5801(7) 0.3656(5) 0.0512(5) Uiso 1.000000 GR
F4 F 0.75097(18) -0.0007(2) 0.30133(7) 0.1280(11) Uani 1.000000 .
C26 C 0.14269(13) -0.08933(16) 0.37270(9) 0.0360(4) Uani 1.000000 .
H26a H 0.1324(7) -0.1486(9) 0.3394(4) 0.0540(6) Uiso 1.000000 GR
H26b H 0.1591(5) -0.1293(10) 0.4127(4) 0.0540(6) Uiso 1.000000 GR
H26c H 0.0869(3) -0.0430(2) 0.3749(7) 0.0540(6) Uiso 1.000000 GR
O5 O 0.94538(16) 0.0450(2) 0.30260(9) 0.0970(9) Uani 1.000000 .
C32 C 0.78620(12) 0.0948(2) 0.32902(8) 0.0397(4) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N3 1.9790(10) . ?
Ge1 N2 2.1655(10) . ?
Ge1 N1 2.1963(10) . ?
Ge1 N4 2.3236(10) . ?
S1 O1 1.4446(11) . ?
S1 O2 1.4310(12) . ?
S1 O3 1.4338(13) . ?
S1 C31 1.8238(14) . ?
S2 O4 1.4366(11) . ?
S2 O6 1.4229(16) . ?
S2 O5 1.4193(18) . ?
S2 C32 1.8068(17) . ?
F1 C31 1.3362(17) . ?
F3 C31 1.3275(17) . ?
F5 C32 1.326(2) . ?
F2 C31 1.3284(19) . ?
N3 C5 1.3289(14) . ?
N3 C13 1.3928(15) . ?
N2 C4 1.3230(15) . ?
N2 C12 1.3928(15) . ?
N1 C1 1.5012(15) . ?
N1 C3 1.4955(15) . ?
N1 C2 1.5164(15) . ?
N4 C6 1.3202(15) . ?
N4 C19 1.3930(15) . ?
N7 C24 1.3889(16) . ?
N7 C6 1.3497(15) . ?
N7 C29 1.4683(16) . ?
N5 C4 1.3469(15) . ?
N5 C7 1.3929(16) . ?
N5 C25 1.4657(16) . ?
N6 C5 1.3390(15) . ?
N6 C18 1.3938(16) . ?
N6 C27 1.4729(16) . ?
C24 C19 1.4050(16) . ?
C24 C23 1.3919(17) . ?
C6 C3 1.4847(17) . ?
C4 C1 1.4854(16) . ?
C19 C20 1.3934(17) . ?
C5 C2 1.4876(16) . ?
C13 C18 1.3961(17) . ?
C13 C14 1.3943(17) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3886(19) . ?
C18 C17 1.3931(17) . ?
C12 C7 1.4001(17) . ?
C12 C11 1.3924(17) . ?
C3 H3a 0.9900 . ?
C3 H3b 0.9900 . ?
C7 C8 1.3943(18) . ?
C23 H23 0.9500 . ?
C23 C22 1.385(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.3846(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.384(2) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
C27 C28 1.5174(19) . ?
C29 H29a 0.9900 . ?
C29 H29b 0.9900 . ?
C29 C30 1.513(2) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 C26 1.509(2) . ?
C22 H22 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.3869(19) . ?
F6 C32 1.287(3) . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.384(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.402(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.402(2) . ?
C15 H15 0.9500 . ?
C9 H9 0.9500 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
F4 C32 1.312(2) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ge1 N3 84.90(4) . . ?
N1 Ge1 N3 82.05(4) . . ?
N1 Ge1 N2 74.38(4) . . ?
N4 Ge1 N3 84.11(4) . . ?
N4 Ge1 N2 146.58(4) . . ?
N4 Ge1 N1 72.90(4) . . ?
O2 S1 O1 114.63(7) . . ?
O3 S1 O1 113.82(8) . . ?
O3 S1 O2 116.75(10) . . ?
C31 S1 O1 102.92(7) . . ?
C31 S1 O2 102.54(7) . . ?
C31 S1 O3 103.63(8) . . ?
O6 S2 O4 115.30(10) . . ?
O5 S2 O4 114.24(10) . . ?
O5 S2 O6 114.71(16) . . ?
C32 S2 O4 104.85(7) . . ?
C32 S2 O6 102.37(10) . . ?
C32 S2 O5 103.18(13) . . ?
C5 N3 Ge1 116.55(8) . . ?
C13 N3 Ge1 136.07(8) . . ?
C13 N3 C5 107.24(10) . . ?
C4 N2 Ge1 114.11(8) . . ?
C12 N2 Ge1 136.46(8) . . ?
C12 N2 C4 106.05(10) . . ?
C1 N1 Ge1 109.32(7) . . ?
C3 N1 Ge1 110.94(7) . . ?
C3 N1 C1 107.35(9) . . ?
C2 N1 Ge1 108.56(7) . . ?
C2 N1 C1 110.59(9) . . ?
C2 N1 C3 110.09(9) . . ?
C6 N4 Ge1 110.31(8) . . ?
C19 N4 Ge1 137.85(8) . . ?
C19 N4 C6 105.28(10) . . ?
C6 N7 C24 106.46(10) . . ?
C29 N7 C24 125.86(10) . . ?
C29 N7 C6 126.19(11) . . ?
C7 N5 C4 106.52(10) . . ?
C25 N5 C4 127.28(11) . . ?
C25 N5 C7 126.07(11) . . ?
C18 N6 C5 107.08(10) . . ?
C27 N6 C5 127.48(11) . . ?
C27 N6 C18 125.33(10) . . ?
C19 C24 N7 105.90(10) . . ?
C23 C24 N7 131.50(11) . . ?
C23 C24 C19 122.59(12) . . ?
N7 C6 N4 113.57(11) . . ?
C3 C6 N4 121.21(10) . . ?
C3 C6 N7 124.89(10) . . ?
N5 C4 N2 112.94(10) . . ?
C1 C4 N2 119.69(10) . . ?
C1 C4 N5 127.23(11) . . ?
C24 C19 N4 108.77(10) . . ?
C20 C19 N4 130.59(11) . . ?
C20 C19 C24 120.61(11) . . ?
N6 C5 N3 111.77(10) . . ?
C2 C5 N3 121.75(10) . . ?
C2 C5 N6 126.48(10) . . ?
C18 C13 N3 107.10(10) . . ?
C14 C13 N3 131.52(11) . . ?
C14 C13 C18 121.35(11) . . ?
C4 C1 N1 107.60(9) . . ?
H1a C1 N1 110.19(6) . . ?
H1a C1 C4 110.19(6) . . ?
H1b C1 N1 110.19(6) . . ?
H1b C1 C4 110.19(6) . . ?
H1b C1 H1a 108.5 . . ?
H20 C20 C19 121.43(7) . . ?
C21 C20 C19 117.15(12) . . ?
C21 C20 H20 121.43(8) . . ?
C13 C18 N6 106.82(10) . . ?
C17 C18 N6 131.12(12) . . ?
C17 C18 C13 122.03(12) . . ?
C7 C12 N2 108.15(10) . . ?
C11 C12 N2 130.32(11) . . ?
C11 C12 C7 121.53(11) . . ?
C6 C3 N1 108.93(9) . . ?
H3a C3 N1 109.90(6) . . ?
H3a C3 C6 109.90(7) . . ?
H3b C3 N1 109.90(6) . . ?
H3b C3 C6 109.90(6) . . ?
H3b C3 H3a 108.3 . . ?
C12 C7 N5 106.33(10) . . ?
C8 C7 N5 132.00(12) . . ?
C8 C7 C12 121.66(12) . . ?
H23 C23 C24 121.94(8) . . ?
C22 C23 C24 116.13(12) . . ?
C22 C23 H23 121.94(8) . . ?
H11 C11 C12 121.59(7) . . ?
C10 C11 C12 116.82(12) . . ?
C10 C11 H11 121.59(8) . . ?
H21 C21 C20 119.23(8) . . ?
C22 C21 C20 121.54(12) . . ?
C22 C21 H21 119.23(8) . . ?
H17 C17 C18 121.87(8) . . ?
C16 C17 C18 116.27(13) . . ?
C16 C17 H17 121.87(8) . . ?
C5 C2 N1 110.96(9) . . ?
H2a C2 N1 109.45(6) . . ?
H2a C2 C5 109.45(6) . . ?
H2b C2 N1 109.45(6) . . ?
H2b C2 C5 109.45(6) . . ?
H2b C2 H2a 108.0 . . ?
H27a C27 N6 109.44(7) . . ?
H27b C27 N6 109.44(7) . . ?
H27b C27 H27a 108.0 . . ?
C28 C27 N6 110.97(11) . . ?
C28 C27 H27a 109.44(8) . . ?
C28 C27 H27b 109.44(8) . . ?
H29a C29 N7 109.50(7) . . ?
H29b C29 N7 109.50(7) . . ?
H29b C29 H29a 108.1 . . ?
C30 C29 N7 110.71(11) . . ?
C30 C29 H29a 109.50(9) . . ?
C30 C29 H29b 109.50(9) . . ?
H25a C25 N5 109.19(7) . . ?
H25b C25 N5 109.19(7) . . ?
H25b C25 H25a 107.9 . . ?
C26 C25 N5 112.09(11) . . ?
C26 C25 H25a 109.19(10) . . ?
C26 C25 H25b 109.19(9) . . ?
C21 C22 C23 121.97(12) . . ?
H22 C22 C23 119.02(8) . . ?
H22 C22 C21 119.02(8) . . ?
H14 C14 C13 121.59(7) . . ?
C15 C14 C13 116.83(13) . . ?
C15 C14 H14 121.59(9) . . ?
H28a C28 C27 109.5 . . ?
H28b C28 C27 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C27 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
H8 C8 C7 121.80(8) . . ?
C9 C8 C7 116.40(13) . . ?
C9 C8 H8 121.80(8) . . ?
H10 C10 C11 119.26(8) . . ?
C9 C10 C11 121.48(13) . . ?
C9 C10 H10 119.26(8) . . ?
H16 C16 C17 118.94(8) . . ?
C15 C16 C17 122.12(12) . . ?
C15 C16 H16 118.94(8) . . ?
C16 C15 C14 121.41(13) . . ?
H15 C15 C14 119.30(9) . . ?
H15 C15 C16 119.30(8) . . ?
C10 C9 C8 122.09(13) . . ?
H9 C9 C8 118.96(8) . . ?
H9 C9 C10 118.96(8) . . ?
F1 C31 S1 111.36(10) . . ?
F3 C31 S1 111.66(10) . . ?
F3 C31 F1 107.20(12) . . ?
F2 C31 S1 111.16(10) . . ?
F2 C31 F1 106.91(13) . . ?
F2 C31 F3 108.33(13) . . ?
H30a C30 C29 109.5 . . ?
H30b C30 C29 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C29 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
F5 C32 S2 111.77(12) . . ?
F6 C32 S2 112.10(16) . . ?
F6 C32 F5 108.64(17) . . ?
F4 C32 S2 110.21(16) . . ?
F4 C32 F5 107.74(17) . . ?
F4 C32 F6 106.1(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
