# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_aaaa_a
_database_code_depnum_ccdc_archive 'CCDC 2223776'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Cl Ge P2, Cl3 Ge, C H3 C N'
_chemical_formula_sum            'C38 H47 Cl4 Ge2 N P2'
_chemical_formula_weight         866.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4966(3)
_cell_length_b                   24.3150(8)
_cell_length_c                   19.5124(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.653(2)
_cell_angle_gamma                90
_cell_volume                     3985.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      66.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    5.291
_shelx_estimated_absorpt_T_min   0.342
_shelx_estimated_absorpt_T_max   0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6129
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52044
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         67.001
_diffrn_reflns_theta_full        67.001
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7065
_reflns_number_gt                6418
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0276P)²+26.2827P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7065
_refine_ls_number_parameters     474
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.001
_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 0.31202(7) 0.48238(2) 0.73680(3) 0.01976(16) Uani 1 1 d . . . . .
Cl1 Cl 0.56795(14) 0.50009(5) 0.75805(6) 0.0256(3) Uani 1 1 d . . . . .
P1 P 0.37048(16) 0.38280(5) 0.70962(7) 0.0215(3) Uani 1 1 d . . . . .
P2 P 0.26240(15) 0.58698(5) 0.76605(7) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.2390(7) 0.4724(2) 0.8266(3) 0.0294(13) Uani 1 1 d . . . . .
C2 C 0.2542(5) 0.48891(19) 0.6363(2) 0.0159(9) Uani 1 1 d . U . . .
C3 C 0.1973(8) 0.4212(3) 0.8500(3) 0.0388(14) Uani 1 1 d . U . . .
H3 H 0.1815 0.3915 0.8180 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1776(10) 0.4117(3) 0.9196(4) 0.0547(19) Uani 1 1 d . U . . .
H4 H 0.1417 0.3770 0.9335 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2108(10) 0.4531(3) 0.9664(4) 0.0557(19) Uani 1 1 d . U . . .
C6 C 0.2938(10) 0.5443(4) 0.9966(4) 0.059(2) Uani 1 1 d . U . . .
C7 C 0.3405(11) 0.5960(4) 0.9801(4) 0.066(2) Uani 1 1 d . U . . .
H7 H 0.3759 0.6219 1.0155 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3351(9) 0.6099(3) 0.9098(3) 0.0498(17) Uani 1 1 d . U . . .
H8 H 0.3592 0.6466 0.8984 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2968(7) 0.5728(3) 0.8573(3) 0.0345(13) Uani 1 1 d . U . . .
C10 C 0.2567(9) 0.5051(3) 0.9431(3) 0.0450(16) Uani 1 1 d . U . . .
C11 C 0.2639(7) 0.5168(3) 0.8731(3) 0.0332(13) Uani 1 1 d . U . . .
C12 C 0.2131(12) 0.4566(4) 1.0443(5) 0.075(2) Uani 1 1 d . U . . .
H12A H 0.2849 0.4284 1.0687 0.090 Uiso 1 1 calc R U . . .
H12B H 0.1050 0.4514 1.0563 0.090 Uiso 1 1 calc R U . . .
C13 C 0.2762(12) 0.5160(4) 1.0642(5) 0.076(3) Uani 1 1 d . U . . .
H13A H 0.1999 0.5361 1.0886 0.092 Uiso 1 1 calc R U . . .
H13B H 0.3801 0.5142 1.0949 0.092 Uiso 1 1 calc R U . . .
C14 C 0.1784(5) 0.5334(2) 0.6016(2) 0.0173(10) Uani 1 1 d . . . . .
H14 H 0.1306 0.5601 0.6275 0.021 Uiso 1 1 calc R U . . .
C15 C 0.1689(6) 0.5411(2) 0.5292(3) 0.0212(10) Uani 1 1 d . . . . .
H15 H 0.1110 0.5711 0.5069 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2441(6) 0.5045(2) 0.4918(2) 0.0181(10) Uani 1 1 d . . . . .
C17 C 0.3954(6) 0.4247(2) 0.4823(3) 0.0195(10) Uani 1 1 d . . . . .
C18 C 0.4753(6) 0.3791(2) 0.5093(3) 0.0239(11) Uani 1 1 d . . . . .
H18 H 0.5306 0.3566 0.4810 0.029 Uiso 1 1 calc R U . . .
C19 C 0.4749(6) 0.3659(2) 0.5792(3) 0.0234(11) Uani 1 1 d . . . . .
H19 H 0.5272 0.3333 0.5972 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4004(6) 0.3990(2) 0.6231(2) 0.0187(10) Uani 1 1 d . . . . .
C21 C 0.3248(5) 0.4488(2) 0.5972(3) 0.0183(10) Uani 1 1 d . . . . .
C22 C 0.3210(6) 0.4593(2) 0.5263(2) 0.0184(10) Uani 1 1 d . . . . .
C23 C 0.3636(6) 0.4482(2) 0.4095(3) 0.0225(11) Uani 1 1 d . . . . .
H23A H 0.3029 0.4217 0.3772 0.027 Uiso 1 1 calc R U . . .
H23B H 0.4647 0.4570 0.3925 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2642(6) 0.5015(2) 0.4160(2) 0.0230(11) Uani 1 1 d . . . . .
H24A H 0.3214 0.5343 0.4024 0.028 Uiso 1 1 calc R U . . .
H24B H 0.1594 0.4991 0.3861 0.028 Uiso 1 1 calc R U . . .
C25 C 0.0503(6) 0.6083(2) 0.7494(3) 0.0207(10) Uani 1 1 d . . . . .
H25 H 0.0273 0.6200 0.6998 0.025 Uiso 1 1 calc R U . . .
C26 C -0.0570(6) 0.5596(2) 0.7577(3) 0.0280(12) Uani 1 1 d . . . . .
H26A H -0.0375 0.5468 0.8059 0.042 Uiso 1 1 calc R U . . .
H26B H -0.0342 0.5298 0.7269 0.042 Uiso 1 1 calc R U . . .
H26C H -0.1685 0.5708 0.7458 0.042 Uiso 1 1 calc R U . . .
C27 C 0.0103(7) 0.6569(2) 0.7930(3) 0.0315(13) Uani 1 1 d . . . . .
H27A H -0.1022 0.6666 0.7801 0.047 Uiso 1 1 calc R U . . .
H27B H 0.0767 0.6885 0.7847 0.047 Uiso 1 1 calc R U . . .
H27C H 0.0308 0.6470 0.8422 0.047 Uiso 1 1 calc R U . . .
C28 C 0.3749(6) 0.6498(2) 0.7507(3) 0.0329(13) Uani 1 1 d . . . . .
H28 H 0.3368 0.6802 0.7785 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3390(8) 0.6662(3) 0.6740(4) 0.0435(16) Uani 1 1 d . . . . .
H29A H 0.4006 0.6991 0.6661 0.065 Uiso 1 1 calc R U . . .
H29B H 0.2252 0.6741 0.6617 0.065 Uiso 1 1 calc R U . . .
H29C H 0.3685 0.6360 0.6452 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5531(7) 0.6437(3) 0.7732(5) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.5951 0.6161 0.7440 0.081 Uiso 1 1 calc R U . . .
H30B H 0.5736 0.6318 0.8217 0.081 Uiso 1 1 calc R U . . .
H30C H 0.6055 0.6790 0.7684 0.081 Uiso 1 1 calc R U . . .
C31 C 0.1960(7) 0.3362(2) 0.6969(3) 0.0328(13) Uani 1 1 d . . . . .
H31 H 0.1785 0.3230 0.7437 0.039 Uiso 1 1 calc R U . . .
C32 C 0.0459(7) 0.3679(3) 0.6652(4) 0.0428(16) Uani 1 1 d . . . . .
H32A H 0.0637 0.3848 0.6214 0.064 Uiso 1 1 calc R U . . .
H32B H 0.0228 0.3967 0.6975 0.064 Uiso 1 1 calc R U . . .
H32C H -0.0444 0.3425 0.6566 0.064 Uiso 1 1 calc R U . . .
C33 C 0.2192(8) 0.2859(2) 0.6535(4) 0.0429(16) Uani 1 1 d . . . . .
H33A H 0.1265 0.2616 0.6518 0.064 Uiso 1 1 calc R U . . .
H33B H 0.3151 0.2661 0.6743 0.064 Uiso 1 1 calc R U . . .
H33C H 0.2309 0.2974 0.6064 0.064 Uiso 1 1 calc R U . . .
C34 C 0.5403(7) 0.3417(2) 0.7521(3) 0.0325(13) Uani 1 1 d . . . . .
H34 H 0.5404 0.3065 0.7257 0.039 Uiso 1 1 calc R U . . .
C35 C 0.5154(9) 0.3267(3) 0.8258(3) 0.0482(17) Uani 1 1 d . . . . .
H35A H 0.6075 0.3059 0.8484 0.072 Uiso 1 1 calc R U . . .
H35B H 0.4191 0.3043 0.8240 0.072 Uiso 1 1 calc R U . . .
H35C H 0.5036 0.3604 0.8521 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7002(7) 0.3685(3) 0.7512(3) 0.0423(16) Uani 1 1 d . . . . .
H36A H 0.7119 0.3998 0.7831 0.063 Uiso 1 1 calc R U . . .
H36B H 0.7077 0.3812 0.7042 0.063 Uiso 1 1 calc R U . . .
H36C H 0.7848 0.3417 0.7657 0.063 Uiso 1 1 calc R U . . .
N1 N 0.7306(8) 0.2579(3) 0.6210(4) 0.0560(16) Uani 1 1 d . . . . .
C37 C 0.7688(10) 0.2497(3) 0.5691(4) 0.057(2) Uani 1 1 d D . . . .
C38 C 0.877(4) 0.2272(14) 0.5147(14) 0.082(9) Uani 0.35 1 d D U P A 1
H38A H 0.8175 0.1998 0.4845 0.123 Uiso 0.35 1 calc R U P A 1
H38B H 0.9737 0.2102 0.5398 0.123 Uiso 0.35 1 calc R U P A 1
H38C H 0.9070 0.2578 0.4866 0.123 Uiso 0.35 1 calc R U P A 1
C38' C 0.801(2) 0.2405(7) 0.4988(7) 0.077(4) Uani 0.65 1 d D U P A 2
H38D H 0.7117 0.2205 0.4723 0.115 Uiso 0.65 1 calc R U P A 2
H38E H 0.8986 0.2189 0.5002 0.115 Uiso 0.65 1 calc R U P A 2
H38F H 0.8139 0.2760 0.4765 0.115 Uiso 0.65 1 calc R U P A 2
Ge2 Ge 0.22516(9) 0.28570(3) 0.39321(4) 0.0353(3) Uani 0.889(2) 1 d . . P B 1
Cl2 Cl 0.0673(3) 0.34094(9) 0.44873(13) 0.0327(5) Uani 0.889(2) 1 d . . P B 1
Cl3 Cl 0.0248(3) 0.22737(11) 0.34633(11) 0.0444(5) Uani 0.889(2) 1 d . . P B 1
Cl4 Cl 0.3286(3) 0.23059(9) 0.48455(12) 0.0462(5) Uani 0.889(2) 1 d . . P B 1
Ge2' Ge 0.1486(8) 0.2512(3) 0.4422(3) 0.036(2) Uani 0.111(2) 1 d D . P B 2
Cl2' Cl 0.044(3) 0.3278(8) 0.4749(12) 0.044(5) Uani 0.111(2) 1 d D . P B 2
Cl3' Cl 0.0044(18) 0.2003(7) 0.3631(9) 0.041(4) Uani 0.111(2) 1 d D . P B 2
Cl4' Cl 0.382(2) 0.2231(9) 0.4921(12) 0.0462(5) Uani 0.111(2) 1 d D . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C2 1.955(5) . ?
Ge1 C1 1.959(5) . ?
Ge1 Cl1 2.1943(14) . ?
Ge1 P1 2.5436(14) . ?
Ge1 P2 2.6540(14) . ?
P1 C20 1.789(5) . ?
P1 C34 1.846(6) . ?
P1 C31 1.852(6) . ?
P2 C9 1.793(6) . ?
P2 C28 1.851(6) . ?
P2 C25 1.856(5) . ?
C1 C3 1.390(9) . ?
C1 C11 1.406(8) . ?
C2 C14 1.383(7) . ?
C2 C21 1.426(7) . ?
C3 C4 1.414(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(11) . ?
C4 H4 0.9500 . ?
C5 C10 1.418(11) . ?
C5 C12 1.519(11) . ?
C6 C7 1.370(12) . ?
C6 C10 1.414(10) . ?
C6 C13 1.517(12) . ?
C7 C8 1.407(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.368(9) . ?
C8 H8 0.9500 . ?
C9 C11 1.433(9) . ?
C10 C11 1.407(8) . ?
C12 C13 1.567(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.416(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(7) . ?
C15 H15 0.9500 . ?
C16 C22 1.400(7) . ?
C16 C24 1.517(7) . ?
C17 C18 1.364(7) . ?
C17 C22 1.416(7) . ?
C17 C23 1.518(7) . ?
C18 C19 1.402(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.427(7) . ?
C21 C22 1.401(7) . ?
C23 C24 1.562(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(7) . ?
C25 C27 1.524(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.519(8) . ?
C28 C29 1.533(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.518(8) . ?
C31 C32 1.538(9) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.508(9) . ?
C34 C35 1.528(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 C37 1.128(10) . ?
C37 C38' 1.455(13) . ?
C37 C38 1.602(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
Ge2 Cl2 2.283(2) . ?
Ge2 Cl4 2.296(2) . ?
Ge2 Cl3 2.297(2) . ?
Ge2' Cl4' 2.186(15) . ?
Ge2' Cl2' 2.199(15) . ?
Ge2' Cl3' 2.202(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ge1 C1 147.3(2) . . ?
C2 Ge1 Cl1 105.43(14) . . ?
C1 Ge1 Cl1 107.06(18) . . ?
C2 Ge1 P1 84.01(14) . . ?
C1 Ge1 P1 99.55(17) . . ?
Cl1 Ge1 P1 90.41(5) . . ?
C2 Ge1 P2 96.53(14) . . ?
C1 Ge1 P2 81.09(17) . . ?
Cl1 Ge1 P2 87.50(5) . . ?
P1 Ge1 P2 177.90(5) . . ?
C20 P1 C34 109.3(2) . . ?
C20 P1 C31 103.4(2) . . ?
C34 P1 C31 106.6(3) . . ?
C20 P1 Ge1 92.72(16) . . ?
C34 P1 Ge1 125.8(2) . . ?
C31 P1 Ge1 115.63(19) . . ?
C9 P2 C28 108.0(3) . . ?
C9 P2 C25 103.7(3) . . ?
C28 P2 C25 104.6(2) . . ?
C9 P2 Ge1 91.3(2) . . ?
C28 P2 Ge1 130.83(18) . . ?
C25 P2 Ge1 114.31(17) . . ?
C3 C1 C11 119.8(5) . . ?
C3 C1 Ge1 122.4(4) . . ?
C11 C1 Ge1 116.4(4) . . ?
C14 C2 C21 118.4(4) . . ?
C14 C2 Ge1 125.6(4) . . ?
C21 C2 Ge1 114.8(3) . . ?
C1 C3 C4 122.4(6) . . ?
C1 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C10 119.0(7) . . ?
C4 C5 C12 133.1(8) . . ?
C10 C5 C12 107.9(7) . . ?
C7 C6 C10 119.1(7) . . ?
C7 C6 C13 133.7(8) . . ?
C10 C6 C13 107.2(8) . . ?
C6 C7 C8 118.7(8) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 122.8(8) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C8 C9 C11 119.9(6) . . ?
C8 C9 P2 127.0(5) . . ?
C11 C9 P2 112.8(4) . . ?
C11 C10 C6 122.9(7) . . ?
C11 C10 C5 123.1(7) . . ?
C6 C10 C5 114.0(6) . . ?
C1 C11 C10 116.5(6) . . ?
C1 C11 C9 127.4(5) . . ?
C10 C11 C9 116.1(6) . . ?
C5 C12 C13 104.6(7) . . ?
C5 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C5 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C6 C13 C12 106.1(7) . . ?
C6 C13 H13A 110.5 . . ?
C12 C13 H13A 110.5 . . ?
C6 C13 H13B 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C2 C14 C15 123.0(4) . . ?
C2 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 119.1(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C22 118.4(4) . . ?
C15 C16 C24 133.0(5) . . ?
C22 C16 C24 108.5(4) . . ?
C18 C17 C22 119.4(5) . . ?
C18 C17 C23 132.4(5) . . ?
C22 C17 C23 108.2(4) . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 122.2(5) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 P1 126.5(4) . . ?
C21 C20 P1 113.6(4) . . ?
C22 C21 C2 117.0(4) . . ?
C22 C21 C20 116.5(4) . . ?
C2 C21 C20 126.5(4) . . ?
C16 C22 C21 123.9(5) . . ?
C16 C22 C17 113.2(4) . . ?
C21 C22 C17 123.0(5) . . ?
C17 C23 C24 105.0(4) . . ?
C17 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C17 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C16 C24 C23 105.2(4) . . ?
C16 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C16 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 C27 110.9(4) . . ?
C26 C25 P2 110.3(4) . . ?
C27 C25 P2 114.3(4) . . ?
C26 C25 H25 107.0 . . ?
C27 C25 H25 107.0 . . ?
P2 C25 H25 107.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 110.5(6) . . ?
C30 C28 P2 112.8(4) . . ?
C29 C28 P2 110.0(4) . . ?
C30 C28 H28 107.8 . . ?
C29 C28 H28 107.8 . . ?
P2 C28 H28 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 110.4(5) . . ?
C33 C31 P1 113.5(4) . . ?
C32 C31 P1 110.2(4) . . ?
C33 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
P1 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 111.5(5) . . ?
C36 C34 P1 114.0(4) . . ?
C35 C34 P1 110.0(4) . . ?
C36 C34 H34 107.0 . . ?
C35 C34 H34 107.0 . . ?
P1 C34 H34 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C38' 173.9(11) . . ?
N1 C37 C38 158.0(14) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C38' H38D 109.5 . . ?
C37 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
Cl2 Ge2 Cl4 99.12(9) . . ?
Cl2 Ge2 Cl3 95.70(8) . . ?
Cl4 Ge2 Cl3 97.05(9) . . ?
Cl4' Ge2' Cl2' 120.9(9) . . ?
Cl4' Ge2' Cl3' 120.6(8) . . ?
Cl2' Ge2' Cl3' 118.3(8) . . ?

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
C11 C1 C3 C4 0.3(10) . . . . ?
Ge1 C1 C3 C4 166.2(5) . . . . ?
C1 C3 C4 C5 -4.5(11) . . . . ?
C3 C4 C5 C10 3.0(11) . . . . ?
C3 C4 C5 C12 -175.7(8) . . . . ?
C10 C6 C7 C8 6.1(12) . . . . ?
C13 C6 C7 C8 -176.7(9) . . . . ?
C6 C7 C8 C9 -5.1(12) . . . . ?
C7 C8 C9 C11 -1.6(11) . . . . ?
C7 C8 C9 P2 171.9(6) . . . . ?
C28 P2 C9 C8 26.5(7) . . . . ?
C25 P2 C9 C8 -84.1(7) . . . . ?
Ge1 P2 C9 C8 160.5(6) . . . . ?
C28 P2 C9 C11 -159.7(4) . . . . ?
C25 P2 C9 C11 89.7(5) . . . . ?
Ge1 P2 C9 C11 -25.7(4) . . . . ?
C7 C6 C10 C11 -0.7(12) . . . . ?
C13 C6 C10 C11 -178.6(7) . . . . ?
C7 C6 C10 C5 179.7(7) . . . . ?
C13 C6 C10 C5 1.8(9) . . . . ?
C4 C5 C10 C11 2.6(11) . . . . ?
C12 C5 C10 C11 -178.5(7) . . . . ?
C4 C5 C10 C6 -177.8(7) . . . . ?
C12 C5 C10 C6 1.1(9) . . . . ?
C3 C1 C11 C10 4.9(9) . . . . ?
Ge1 C1 C11 C10 -161.8(5) . . . . ?
C3 C1 C11 C9 -175.5(6) . . . . ?
Ge1 C1 C11 C9 17.8(8) . . . . ?
C6 C10 C11 C1 173.9(6) . . . . ?
C5 C10 C11 C1 -6.5(10) . . . . ?
C6 C10 C11 C9 -5.7(10) . . . . ?
C5 C10 C11 C9 173.9(6) . . . . ?
C8 C9 C11 C1 -172.9(6) . . . . ?
P2 C9 C11 C1 12.8(8) . . . . ?
C8 C9 C11 C10 6.7(9) . . . . ?
P2 C9 C11 C10 -167.6(5) . . . . ?
C4 C5 C12 C13 175.4(9) . . . . ?
C10 C5 C12 C13 -3.4(9) . . . . ?
C7 C6 C13 C12 178.7(9) . . . . ?
C10 C6 C13 C12 -3.8(10) . . . . ?
C5 C12 C13 C6 4.3(10) . . . . ?
C21 C2 C14 C15 -0.4(7) . . . . ?
Ge1 C2 C14 C15 166.5(4) . . . . ?
C2 C14 C15 C16 -3.3(7) . . . . ?
C14 C15 C16 C22 3.2(7) . . . . ?
C14 C15 C16 C24 -177.1(5) . . . . ?
C22 C17 C18 C19 3.4(7) . . . . ?
C23 C17 C18 C19 -175.5(5) . . . . ?
C17 C18 C19 C20 -2.5(8) . . . . ?
C18 C19 C20 C21 -1.6(8) . . . . ?
C18 C19 C20 P1 171.9(4) . . . . ?
C34 P1 C20 C19 33.9(5) . . . . ?
C31 P1 C20 C19 -79.3(5) . . . . ?
Ge1 P1 C20 C19 163.5(5) . . . . ?
C34 P1 C20 C21 -152.2(4) . . . . ?
C31 P1 C20 C21 94.5(4) . . . . ?
Ge1 P1 C20 C21 -22.7(4) . . . . ?
C14 C2 C21 C22 4.0(7) . . . . ?
Ge1 C2 C21 C22 -164.4(3) . . . . ?
C14 C2 C21 C20 -176.5(5) . . . . ?
Ge1 C2 C21 C20 15.2(6) . . . . ?
C19 C20 C21 C22 4.5(7) . . . . ?
P1 C20 C21 C22 -169.8(4) . . . . ?
C19 C20 C21 C2 -175.0(5) . . . . ?
P1 C20 C21 C2 10.7(6) . . . . ?
C15 C16 C22 C21 0.5(7) . . . . ?
C24 C16 C22 C21 -179.3(4) . . . . ?
C15 C16 C22 C17 -179.6(4) . . . . ?
C24 C16 C22 C17 0.7(6) . . . . ?
C2 C21 C22 C16 -4.1(7) . . . . ?
C20 C21 C22 C16 176.3(4) . . . . ?
C2 C21 C22 C17 175.9(4) . . . . ?
C20 C21 C22 C17 -3.7(7) . . . . ?
C18 C17 C22 C16 179.8(5) . . . . ?
C23 C17 C22 C16 -1.1(6) . . . . ?
C18 C17 C22 C21 -0.2(7) . . . . ?
C23 C17 C22 C21 178.8(4) . . . . ?
C18 C17 C23 C24 -180.0(5) . . . . ?
C22 C17 C23 C24 1.1(5) . . . . ?
C15 C16 C24 C23 -179.7(5) . . . . ?
C22 C16 C24 C23 0.1(5) . . . . ?
C17 C23 C24 C16 -0.7(5) . . . . ?
C9 P2 C25 C26 -69.0(4) . . . . ?
C28 P2 C25 C26 178.0(4) . . . . ?
Ge1 P2 C25 C26 28.8(4) . . . . ?
C9 P2 C25 C27 56.8(5) . . . . ?
C28 P2 C25 C27 -56.3(5) . . . . ?
Ge1 P2 C25 C27 154.5(3) . . . . ?
C9 P2 C28 C30 60.5(5) . . . . ?
C25 P2 C28 C30 170.4(5) . . . . ?
Ge1 P2 C28 C30 -47.7(6) . . . . ?
C9 P2 C28 C29 -175.6(4) . . . . ?
C25 P2 C28 C29 -65.7(4) . . . . ?
Ge1 P2 C28 C29 76.3(5) . . . . ?
C20 P1 C31 C33 56.6(5) . . . . ?
C34 P1 C31 C33 -58.6(5) . . . . ?
Ge1 P1 C31 C33 156.3(4) . . . . ?
C20 P1 C31 C32 -67.9(5) . . . . ?
C34 P1 C31 C32 176.9(4) . . . . ?
Ge1 P1 C31 C32 31.8(5) . . . . ?
C20 P1 C34 C36 54.9(5) . . . . ?
C31 P1 C34 C36 166.0(4) . . . . ?
Ge1 P1 C34 C36 -53.5(5) . . . . ?
C20 P1 C34 C35 -179.1(4) . . . . ?
C31 P1 C34 C35 -67.9(5) . . . . ?
Ge1 P1 C34 C35 72.6(5) . . . . ?

_refine_diff_density_max         1.847
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_TRY_a
_database_code_depnum_ccdc_archive 'CCDC 2223777'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Cl Ge P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C38 H46 Cl3 F3 Ge O3 P2 S'
_chemical_formula_weight         880.69

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   17.954(4)
_cell_length_b                   9.494(2)
_cell_length_c                   26.010(5)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 102.93(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     4321.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7669
_cell_measurement_theta_min      1.164
_cell_measurement_theta_max      25.058

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.063
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45776
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.164
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_full        25.058
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7545
_reflns_number_gt                4938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+5.7765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7545
_refine_ls_number_parameters     470
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1234
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_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
Cl1 Cl 0.5000 0.23979(15) 0.7500 0.0378(4) Uani 1 2 d S T P . .
P1 P 0.45894(6) 0.45955(11) 0.64603(4) 0.0282(3) Uani 1 1 d . . . . .
C1 C 0.6000(2) 0.5324(4) 0.73602(15) 0.0297(9) Uani 1 1 d . . . . .
S1 S 0.81211(7) 0.22431(14) 0.49534(4) 0.0444(3) Uani 1 1 d . . . . .
O1 O 0.87947(18) 0.1546(4) 0.48426(12) 0.0545(9) Uani 1 1 d . . . . .
Ge1 Ge 0.5000 0.47445(6) 0.7500 0.02906(17) Uani 1 2 d S T P . .
F2 F 0.8953(3) 0.4549(5) 0.5175(2) 0.1307(17) Uani 1 1 d . . . . .
O2 O 0.7410(2) 0.1963(5) 0.45715(15) 0.0808(13) Uani 1 1 d . . . . .
F3 F 0.8352(2) 0.4375(4) 0.43514(15) 0.1062(13) Uani 1 1 d . U . . .
O3 O 0.8059(2) 0.2180(4) 0.55052(12) 0.0575(9) Uani 1 1 d . . . . .
C3 C 0.6623(2) 0.5810(5) 0.77515(16) 0.0385(11) Uani 1 1 d . . . . .
H3 H 0.6531 0.6079 0.8084 0.046 Uiso 1 1 calc R U . . .
F4 F 0.7727(2) 0.4932(4) 0.49495(15) 0.1028(12) Uani 1 1 d . U . . .
C4 C 0.7390(3) 0.5920(5) 0.76746(18) 0.0448(12) Uani 1 1 d . . . . .
H4 H 0.7788 0.6285 0.7946 0.054 Uiso 1 1 calc R U . . .
C5 C 0.7540(2) 0.5483(5) 0.71947(17) 0.0402(11) Uani 1 1 d . . . . .
C6 C 0.7160(2) 0.4536(5) 0.63276(16) 0.0358(10) Uani 1 1 d . . . . .
C7 C 0.6615(2) 0.3989(5) 0.59073(16) 0.0382(11) Uani 1 1 d . . . . .
H7 H 0.6761 0.3642 0.5602 0.046 Uiso 1 1 calc R U . . .
C8 C 0.5829(2) 0.3956(4) 0.59430(15) 0.0340(10) Uani 1 1 d . . . . .
H8 H 0.5460 0.3616 0.5649 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5579(2) 0.4404(4) 0.63931(15) 0.0288(9) Uani 1 1 d . . . . .
C10 C 0.6919(2) 0.4967(4) 0.67929(15) 0.0317(10) Uani 1 1 d . . . . .
C11 C 0.6149(2) 0.4903(4) 0.68517(15) 0.0305(10) Uani 1 1 d . . . . .
C12 C 0.8284(3) 0.5399(7) 0.69911(19) 0.0625(16) Uani 1 1 d . . . . .
H12A H 0.8660 0.4769 0.7217 0.075 Uiso 1 1 calc R U . . .
H12B H 0.8515 0.6344 0.6986 0.075 Uiso 1 1 calc R U . . .
C13 C 0.8030(2) 0.4785(5) 0.64135(17) 0.0452(12) Uani 1 1 d . . . . .
H13A H 0.8142 0.5464 0.6152 0.054 Uiso 1 1 calc R U . . .
H13B H 0.8300 0.3891 0.6381 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4253(2) 0.6273(4) 0.60891(15) 0.0341(10) Uani 1 1 d . . . . .
H14 H 0.3692 0.6355 0.6068 0.041 Uiso 1 1 calc R U . . .
C15 C 0.4371(3) 0.6303(5) 0.55156(16) 0.0499(13) Uani 1 1 d . . . . .
H15D H 0.4143 0.5459 0.5327 0.075 Uiso 1 1 calc R U . . .
H15E H 0.4919 0.6327 0.5523 0.075 Uiso 1 1 calc R U . . .
H15F H 0.4125 0.7144 0.5335 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4644(3) 0.7574(5) 0.64017(18) 0.0468(12) Uani 1 1 d . . . . .
H16D H 0.4438 0.8439 0.6217 0.070 Uiso 1 1 calc R U . . .
H16E H 0.5196 0.7531 0.6428 0.070 Uiso 1 1 calc R U . . .
H16F H 0.4542 0.7572 0.6756 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3968(2) 0.3162(5) 0.60811(17) 0.0393(11) Uani 1 1 d . . . . .
H17 H 0.3867 0.3423 0.5699 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4332(3) 0.1680(5) 0.61345(18) 0.0486(12) Uani 1 1 d . . . . .
H18D H 0.4000 0.1028 0.5895 0.073 Uiso 1 1 calc R U . . .
H18E H 0.4395 0.1350 0.6499 0.073 Uiso 1 1 calc R U . . .
H18F H 0.4833 0.1722 0.6043 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3181(3) 0.3156(6) 0.6243(2) 0.0678(16) Uani 1 1 d . . . . .
H19A H 0.2956 0.4100 0.6195 0.102 Uiso 1 1 calc R U . . .
H19B H 0.3256 0.2880 0.6614 0.102 Uiso 1 1 calc R U . . .
H19C H 0.2837 0.2483 0.6022 0.102 Uiso 1 1 calc R U . . .
C20 C 0.8313(4) 0.4114(7) 0.4859(2) 0.0745(19) Uani 1 1 d . . . . .
Ge1' Ge 1.0000 -0.00946(7) 0.7500 0.03050(17) Uani 1 2 d DS TU P . .
Cl1' Cl 1.0000 -0.24544(15) 0.7500 0.0343(3) Uani 1 2 d S T P . .
P1' P 0.97541(6) -0.01033(12) 0.84754(4) 0.0291(3) Uani 1 1 d D U . . .
C1' C 0.8905(2) 0.0468(4) 0.73052(15) 0.0303(9) Uani 1 1 d . . . . .
C3' C 0.8520(2) 0.0910(4) 0.68002(16) 0.0362(10) Uani 1 1 d . . . . .
H3' H 0.8818 0.1170 0.6556 0.043 Uiso 1 1 calc R U . . .
C4' C 0.7703(2) 0.0993(5) 0.66309(16) 0.0396(11) Uani 1 1 d . . . . .
H4' H 0.7472 0.1362 0.6293 0.048 Uiso 1 1 calc R U . . .
C5' C 0.7254(2) 0.0522(4) 0.69715(16) 0.0332(10) Uani 1 1 d . . . . .
C6' C 0.7099(2) -0.0382(4) 0.77940(16) 0.0331(10) Uani 1 1 d . . . . .
C7' C 0.7381(2) -0.0767(4) 0.83198(16) 0.0358(10) Uani 1 1 d . . . . .
H7' H 0.7042 -0.1064 0.8532 0.043 Uiso 1 1 calc R U . . .
C8' C 0.8189(2) -0.0706(4) 0.85351(16) 0.0345(10) Uani 1 1 d . . . . .
H8' H 0.8376 -0.0945 0.8896 0.041 Uiso 1 1 calc R U . . .
C9' C 0.8722(2) -0.0302(4) 0.82317(15) 0.0302(9) Uani 1 1 d . . . . .
C10' C 0.7626(2) 0.0073(4) 0.74898(15) 0.0299(9) Uani 1 1 d . . . . .
C11' C 0.8442(2) 0.0088(4) 0.76839(15) 0.0293(9) Uani 1 1 d . . . . .
C12' C 0.6385(3) 0.0410(5) 0.69153(18) 0.0476(12) Uani 1 1 d . . . . .
H12C H 0.6146 -0.0138 0.6597 0.057 Uiso 1 1 calc R U . . .
H12D H 0.6148 0.1356 0.6891 0.057 Uiso 1 1 calc R U . . .
C13' C 0.6293(2) -0.0378(5) 0.74345(17) 0.0432(11) Uani 1 1 d . . . . .
H13C H 0.5929 0.0129 0.7604 0.052 Uiso 1 1 calc R U . . .
H13D H 0.6106 -0.1352 0.7354 0.052 Uiso 1 1 calc R U . . .
C14' C 0.9865(3) 0.1647(5) 0.88307(16) 0.0388(11) Uani 1 1 d . . . . .
H14' H 1.0414 0.1731 0.9018 0.047 Uiso 1 1 calc R U . . .
C15' C 0.9380(3) 0.1788(6) 0.92594(19) 0.0550(14) Uani 1 1 d . . . . .
H15A H 0.9489 0.2695 0.9440 0.083 Uiso 1 1 calc R U . . .
H15B H 0.9511 0.1022 0.9516 0.083 Uiso 1 1 calc R U . . .
H15C H 0.8835 0.1736 0.9090 0.083 Uiso 1 1 calc R U . . .
C16' C 0.9695(3) 0.2875(5) 0.8428(2) 0.0604(15) Uani 1 1 d . . . . .
H16A H 1.0020 0.2785 0.8174 0.091 Uiso 1 1 calc R U . . .
H16B H 0.9799 0.3774 0.8615 0.091 Uiso 1 1 calc R U . . .
H16C H 0.9156 0.2840 0.8241 0.091 Uiso 1 1 calc R U . . .
C17' C 1.0087(2) -0.1471(4) 0.90005(16) 0.0348(10) Uani 1 1 d . . . . .
H17' H 0.9855 -0.1229 0.9305 0.042 Uiso 1 1 calc R U . . .
C18' C 0.9834(3) -0.2989(5) 0.88294(18) 0.0471(12) Uani 1 1 d . . . . .
H18A H 0.9291 -0.2992 0.8654 0.071 Uiso 1 1 calc R U . . .
H18B H 0.9917 -0.3600 0.9141 0.071 Uiso 1 1 calc R U . . .
H18C H 1.0135 -0.3337 0.8585 0.071 Uiso 1 1 calc R U . . .
C19' C 1.0972(3) -0.1400(5) 0.9203(2) 0.0543(13) Uani 1 1 d . . . . .
H19D H 1.1220 -0.1659 0.8917 0.082 Uiso 1 1 calc R U . . .
H19E H 1.1131 -0.2055 0.9499 0.082 Uiso 1 1 calc R U . . .
H19F H 1.1122 -0.0440 0.9322 0.082 Uiso 1 1 calc R U . . .
C1S C 0.6848(3) 0.9238(6) 0.5337(2) 0.0694(16) Uani 1 1 d . . . . .
H1SA H 0.6965 0.9292 0.4983 0.083 Uiso 1 1 calc R U . . .
H1SB H 0.7267 0.9711 0.5590 0.083 Uiso 1 1 calc R U . . .
Cl1S Cl 0.59777(11) 1.01197(19) 0.53264(7) 0.0931(6) Uani 1 1 d . . . . .
Cl2S Cl 0.68031(12) 0.74715(19) 0.55164(10) 0.1259(8) 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
Cl1 Ge1 2.2280(16) . ?
P1 C9 1.832(4) . ?
P1 C14 1.890(4) . ?
P1 C17 1.892(4) . ?
P1 Ge1 2.6429(12) . ?
C1 C3 1.411(6) . ?
C1 C11 1.463(5) . ?
C1 Ge1 1.988(4) . ?
S1 O2 1.456(4) . ?
S1 O1 1.463(3) . ?
S1 O3 1.465(3) . ?
S1 C20 1.837(7) . ?
Ge1 C1 1.988(4) 2_656 ?
Ge1 P1 2.6429(12) 2_656 ?
F2 C20 1.320(8) . ?
F3 C20 1.361(6) . ?
C3 C4 1.439(6) . ?
C3 H3 0.9500 . ?
F4 C20 1.369(6) . ?
C4 C5 1.397(6) . ?
C4 H4 0.9500 . ?
C5 C10 1.433(6) . ?
C5 C12 1.545(6) . ?
C6 C7 1.395(6) . ?
C6 C10 1.433(5) . ?
C6 C13 1.546(6) . ?
C7 C8 1.434(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(5) . ?
C8 H8 0.9500 . ?
C9 C11 1.466(6) . ?
C10 C11 1.425(6) . ?
C12 C13 1.581(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.553(5) . ?
C14 C16 1.557(6) . ?
C14 H14 1.0000 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C17 C18 1.544(6) . ?
C17 C19 1.563(6) . ?
C17 H17 1.0000 . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Ge1' C1' 1.991(4) 2_756 ?
Ge1' C1' 1.991(4) . ?
Ge1' Cl1' 2.2404(16) . ?
Ge1' P1' 2.6707(11) . ?
Ge1' P1' 2.6708(11) 2_756 ?
P1' C9' 1.829(4) . ?
P1' C17' 1.882(4) . ?
P1' C14' 1.890(4) . ?
C1' C3' 1.404(5) . ?
C1' C11' 1.469(5) . ?
C3' C4' 1.437(6) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.399(6) . ?
C4' H4' 0.9500 . ?
C5' C10' 1.429(5) . ?
C5' C12' 1.537(6) . ?
C6' C7' 1.396(6) . ?
C6' C10' 1.430(5) . ?
C6' C13' 1.538(6) . ?
C7' C8' 1.435(6) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.423(5) . ?
C8' H8' 0.9500 . ?
C9' C11' 1.449(5) . ?
C10' C11' 1.437(6) . ?
C12' C13' 1.585(6) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' C16' 1.551(6) . ?
C14' C15' 1.567(6) . ?
C14' H14' 1.0000 . ?
C15' H15A 0.9800 . ?
C15' H15B 0.9800 . ?
C15' H15C 0.9800 . ?
C16' H16A 0.9800 . ?
C16' H16B 0.9800 . ?
C16' H16C 0.9800 . ?
C17' C18' 1.546(6) . ?
C17' C19' 1.561(6) . ?
C17' H17' 1.0000 . ?
C18' H18A 0.9800 . ?
C18' H18B 0.9800 . ?
C18' H18C 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C1S Cl2S 1.748(6) . ?
C1S Cl1S 1.768(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

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
C9 P1 C14 103.90(19) . . ?
C9 P1 C17 110.48(19) . . ?
C14 P1 C17 104.9(2) . . ?
C9 P1 Ge1 92.78(13) . . ?
C14 P1 Ge1 117.50(13) . . ?
C17 P1 Ge1 124.69(14) . . ?
C3 C1 C11 117.7(4) . . ?
C3 C1 Ge1 124.2(3) . . ?
C11 C1 Ge1 116.5(3) . . ?
O2 S1 O1 114.8(2) . . ?
O2 S1 O3 114.4(2) . . ?
O1 S1 O3 114.97(19) . . ?
O2 S1 C20 104.4(3) . . ?
O1 S1 C20 102.9(2) . . ?
O3 S1 C20 103.2(2) . . ?
C1 Ge1 C1 147.9(2) 2_656 . ?
C1 Ge1 Cl1 106.06(12) 2_656 . ?
C1 Ge1 Cl1 106.06(12) . . ?
C1 Ge1 P1 98.36(12) 2_656 . ?
C1 Ge1 P1 83.35(12) . . ?
Cl1 Ge1 P1 86.93(4) . . ?
C1 Ge1 P1 83.35(12) 2_656 2_656 ?
C1 Ge1 P1 98.36(12) . 2_656 ?
Cl1 Ge1 P1 86.93(4) . 2_656 ?
P1 Ge1 P1 173.86(5) . 2_656 ?
C1 C3 C4 123.5(4) . . ?
C1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C10 118.6(4) . . ?
C4 C5 C12 132.5(4) . . ?
C10 C5 C12 108.9(4) . . ?
C7 C6 C10 118.5(4) . . ?
C7 C6 C13 132.8(4) . . ?
C10 C6 C13 108.7(4) . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 123.2(4) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C11 118.5(4) . . ?
C8 C9 P1 127.2(3) . . ?
C11 C9 P1 114.0(3) . . ?
C11 C10 C5 123.5(4) . . ?
C11 C10 C6 124.2(4) . . ?
C5 C10 C6 112.4(4) . . ?
C10 C11 C1 117.6(4) . . ?
C10 C11 C9 116.4(3) . . ?
C1 C11 C9 126.0(4) . . ?
C5 C12 C13 104.9(4) . . ?
C5 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C5 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
C6 C13 C12 105.1(3) . . ?
C6 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C6 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C15 C14 C16 110.2(4) . . ?
C15 C14 P1 114.2(3) . . ?
C16 C14 P1 110.3(3) . . ?
C15 C14 H14 107.3 . . ?
C16 C14 H14 107.3 . . ?
P1 C14 H14 107.3 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
H15D C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C14 C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
H16D C16 H16E 109.5 . . ?
C14 C16 H16F 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C18 C17 C19 111.2(4) . . ?
C18 C17 P1 114.9(3) . . ?
C19 C17 P1 109.0(3) . . ?
C18 C17 H17 107.1 . . ?
C19 C17 H17 107.1 . . ?
P1 C17 H17 107.1 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
H18D C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F2 C20 F3 108.7(6) . . ?
F2 C20 F4 108.2(6) . . ?
F3 C20 F4 105.8(5) . . ?
F2 C20 S1 112.5(4) . . ?
F3 C20 S1 110.9(5) . . ?
F4 C20 S1 110.5(4) . . ?
C1' Ge1' C1' 148.9(2) 2_756 . ?
C1' Ge1' Cl1' 105.56(12) 2_756 . ?
C1' Ge1' Cl1' 105.56(12) . . ?
C1' Ge1' P1' 97.06(12) 2_756 . ?
C1' Ge1' P1' 83.04(12) . . ?
Cl1' Ge1' P1' 89.82(4) . . ?
C1' Ge1' P1' 83.04(12) 2_756 2_756 ?
C1' Ge1' P1' 97.06(12) . 2_756 ?
Cl1' Ge1' P1' 89.82(4) . 2_756 ?
P1' Ge1' P1' 179.65(5) . 2_756 ?
C9' P1' C17' 108.21(19) . . ?
C9' P1' C14' 104.3(2) . . ?
C17' P1' C14' 105.7(2) . . ?
C9' P1' Ge1' 92.36(13) . . ?
C17' P1' Ge1' 126.75(14) . . ?
C14' P1' Ge1' 116.12(14) . . ?
C3' C1' C11' 117.8(4) . . ?
C3' C1' Ge1' 124.7(3) . . ?
C11' C1' Ge1' 116.0(3) . . ?
C1' C3' C4' 123.9(4) . . ?
C1' C3' H3' 118.1 . . ?
C4' C3' H3' 118.1 . . ?
C5' C4' C3' 118.9(4) . . ?
C5' C4' H4' 120.6 . . ?
C3' C4' H4' 120.6 . . ?
C4' C5' C10' 118.5(4) . . ?
C4' C5' C12' 132.8(4) . . ?
C10' C5' C12' 108.7(3) . . ?
C7' C6' C10' 118.8(4) . . ?
C7' C6' C13' 132.9(4) . . ?
C10' C6' C13' 108.2(3) . . ?
C6' C7' C8' 119.0(4) . . ?
C6' C7' H7' 120.5 . . ?
C8' C7' H7' 120.5 . . ?
C9' C8' C7' 122.8(4) . . ?
C9' C8' H8' 118.6 . . ?
C7' C8' H8' 118.6 . . ?
C8' C9' C11' 119.1(4) . . ?
C8' C9' P1' 126.2(3) . . ?
C11' C9' P1' 114.6(3) . . ?
C5' C10' C6' 112.6(4) . . ?
C5' C10' C11' 123.6(4) . . ?
C6' C10' C11' 123.8(4) . . ?
C10' C11' C9' 116.4(3) . . ?
C10' C11' C1' 116.8(3) . . ?
C9' C11' C1' 126.7(4) . . ?
C5' C12' C13' 104.4(3) . . ?
C5' C12' H12C 110.9 . . ?
C13' C12' H12C 110.9 . . ?
C5' C12' H12D 110.9 . . ?
C13' C12' H12D 110.9 . . ?
H12C C12' H12D 108.9 . . ?
C6' C13' C12' 104.8(3) . . ?
C6' C13' H13C 110.8 . . ?
C12' C13' H13C 110.8 . . ?
C6' C13' H13D 110.8 . . ?
C12' C13' H13D 110.8 . . ?
H13C C13' H13D 108.9 . . ?
C16' C14' C15' 111.1(4) . . ?
C16' C14' P1' 110.3(3) . . ?
C15' C14' P1' 114.2(3) . . ?
C16' C14' H14' 107.0 . . ?
C15' C14' H14' 107.0 . . ?
P1' C14' H14' 107.0 . . ?
C14' C15' H15A 109.5 . . ?
C14' C15' H15B 109.5 . . ?
H15A C15' H15B 109.5 . . ?
C14' C15' H15C 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
C14' C16' H16A 109.5 . . ?
C14' C16' H16B 109.5 . . ?
H16A C16' H16B 109.5 . . ?
C14' C16' H16C 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
C18' C17' C19' 110.4(4) . . ?
C18' C17' P1' 114.2(3) . . ?
C19' C17' P1' 110.4(3) . . ?
C18' C17' H17' 107.2 . . ?
C19' C17' H17' 107.2 . . ?
P1' C17' H17' 107.2 . . ?
C17' C18' H18A 109.5 . . ?
C17' C18' H18B 109.5 . . ?
H18A C18' H18B 109.5 . . ?
C17' C18' H18C 109.5 . . ?
H18A C18' H18C 109.5 . . ?
H18B C18' H18C 109.5 . . ?
C17' C19' H19D 109.5 . . ?
C17' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
Cl2S C1S Cl1S 111.4(3) . . ?
Cl2S C1S H1SA 109.3 . . ?
Cl1S C1S H1SA 109.3 . . ?
Cl2S C1S H1SB 109.3 . . ?
Cl1S C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.076

# start Validation Reply Form
_vrf_PLAT230_TRY_a               
;
PROBLEM: Hirshfeld Test Diff for Ge1' --P1' . 10.4 s.u. 
RESPONSE: RIGU restraints were applied to Ge1'---P1'. Still P1' atom is not 
ideally shaped. However, this does not indicate an incorrect atom-type 
assignment.  
;
# end Validation Reply Form

####################################################################### 
# 
# 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_mo_B_52_TP_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2223780'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 Ge P2, 2(C F3 S O3), C4 H8 O'
_chemical_formula_sum            'C42 H52 F6 Ge O7 P2 S2'
_chemical_formula_weight         981.48

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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                   11.7903(11)
_cell_length_b                   13.0614(11)
_cell_length_c                   15.7650(14)
_cell_angle_alpha                70.049(2)
_cell_angle_beta                 85.111(3)
_cell_angle_gamma                75.622(3)
_cell_volume                     2210.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.411
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.201
_exptl_absorpt_coefficient_mu    0.933
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5261
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34618
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.160
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8674
_reflns_number_gt                6019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+15.3576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8674
_refine_ls_number_parameters     549
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.1883
_refine_ls_wR_factor_gt          0.1602
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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
Ge Ge 0.73674(5) 0.33779(5) 0.74867(4) 0.01585(17) Uani 1 1 d . . . . .
P1 P 0.60157(13) 0.22392(12) 0.78378(10) 0.0183(3) Uani 1 1 d . . . . .
P2 P 0.69691(13) 0.51140(12) 0.77417(10) 0.0174(3) Uani 1 1 d . . . . .
C1 C 0.8573(5) 0.2138(4) 0.8155(4) 0.0168(12) Uani 1 1 d . . . . .
C2 C 0.7818(5) 0.4054(4) 0.6259(4) 0.0161(12) Uani 1 1 d . . . . .
C3 C 0.9729(5) 0.2133(5) 0.8291(4) 0.0203(12) Uani 1 1 d . . . . .
H3 H 0.9947 0.2828 0.8135 0.024 Uiso 1 1 calc R U . . .
C4 C 1.0590(5) 0.1127(5) 0.8656(4) 0.0230(13) Uani 1 1 d . . . . .
H4 H 1.1368 0.1147 0.8749 0.028 Uiso 1 1 calc R U . . .
C5 C 1.0278(5) 0.0124(5) 0.8871(4) 0.0209(13) Uani 1 1 d . . . . .
C6 C 0.8924(5) -0.0954(5) 0.8954(4) 0.0234(13) Uani 1 1 d . . . . .
C7 C 0.7837(6) -0.1065(5) 0.8819(4) 0.0258(14) Uani 1 1 d . . . . .
H7 H 0.7688 -0.1789 0.8970 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6941(5) -0.0104(5) 0.8457(4) 0.0237(13) Uani 1 1 d . . . . .
H8 H 0.6192 -0.0187 0.8355 0.028 Uiso 1 1 calc R U . . .
C9 C 0.7126(5) 0.0965(5) 0.8245(4) 0.0194(12) Uani 1 1 d . . . . .
C10 C 0.9114(5) 0.0128(4) 0.8734(4) 0.0174(12) Uani 1 1 d . . . . .
C11 C 0.8248(5) 0.1106(5) 0.8371(4) 0.0177(12) Uani 1 1 d . . . . .
C12 C 1.0957(5) -0.1085(5) 0.9239(4) 0.0271(14) Uani 1 1 d . . . . .
H12A H 1.1286 -0.1246 0.9841 0.032 Uiso 1 1 calc R U . . .
H12B H 1.1606 -0.1248 0.8828 0.032 Uiso 1 1 calc R U . . .
C13 C 1.0052(6) -0.1789(5) 0.9304(4) 0.0300(15) Uani 1 1 d . . . . .
H13A H 1.0302 -0.2283 0.8933 0.036 Uiso 1 1 calc R U . . .
H13B H 0.9961 -0.2258 0.9937 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8295(5) 0.3524(5) 0.5636(4) 0.0212(13) Uani 1 1 d . . . . .
H14 H 0.8346 0.2744 0.5790 0.025 Uiso 1 1 calc R U . . .
C15 C 0.8703(5) 0.4102(5) 0.4787(4) 0.0237(13) Uani 1 1 d . . . . .
H15 H 0.9032 0.3714 0.4379 0.028 Uiso 1 1 calc R U . . .
C16 C 0.8623(5) 0.5227(5) 0.4553(4) 0.0189(12) Uani 1 1 d . . . . .
C17 C 0.8118(5) 0.6925(5) 0.4855(4) 0.0220(13) Uani 1 1 d . . . . .
C18 C 0.7686(5) 0.7532(5) 0.5412(4) 0.0228(13) Uani 1 1 d . . . . .
H18 H 0.7636 0.8315 0.5207 0.027 Uiso 1 1 calc R U . . .
C19 C 0.7311(5) 0.6998(5) 0.6297(4) 0.0245(13) Uani 1 1 d . . . . .
H19 H 0.7013 0.7431 0.6678 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7371(5) 0.5863(5) 0.6614(4) 0.0170(12) Uani 1 1 d . . . . .
C21 C 0.8158(5) 0.5771(5) 0.5181(4) 0.0170(12) Uani 1 1 d . . . . .
C22 C 0.7767(5) 0.5211(4) 0.6033(4) 0.0164(12) Uani 1 1 d . . . . .
C23 C 0.8596(6) 0.7208(5) 0.3911(4) 0.0259(14) Uani 1 1 d . . . . .
H23A H 0.9277 0.7541 0.3863 0.031 Uiso 1 1 calc R U . . .
H23B H 0.7990 0.7747 0.3476 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8968(6) 0.6086(5) 0.3719(4) 0.0238(13) Uani 1 1 d . . . . .
H24A H 0.8558 0.6131 0.3181 0.029 Uiso 1 1 calc R U . . .
H24B H 0.9823 0.5893 0.3616 0.029 Uiso 1 1 calc R U . . .
C25 C 0.5042(5) 0.2386(5) 0.8774(4) 0.0234(13) Uani 1 1 d . . . . .
H25 H 0.4514 0.3153 0.8573 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5733(6) 0.2278(5) 0.9588(4) 0.0313(15) Uani 1 1 d . . . . .
H26A H 0.6233 0.1520 0.9816 0.047 Uiso 1 1 calc R U . . .
H26B H 0.5189 0.2421 1.0063 0.047 Uiso 1 1 calc R U . . .
H26C H 0.6222 0.2825 0.9408 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4281(6) 0.1542(5) 0.9023(5) 0.0345(16) Uani 1 1 d . . . . .
H27A H 0.3849 0.1629 0.8489 0.052 Uiso 1 1 calc R U . . .
H27B H 0.3727 0.1672 0.9496 0.052 Uiso 1 1 calc R U . . .
H27C H 0.4778 0.0782 0.9244 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5199(5) 0.2249(5) 0.6903(4) 0.0263(14) Uani 1 1 d . . . . .
H28 H 0.4805 0.1611 0.7134 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5999(6) 0.2063(6) 0.6141(5) 0.0399(17) Uani 1 1 d . . . . .
H29A H 0.6343 0.2711 0.5861 0.060 Uiso 1 1 calc R U . . .
H29B H 0.5548 0.1969 0.5689 0.060 Uiso 1 1 calc R U . . .
H29C H 0.6625 0.1388 0.6379 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4234(7) 0.3335(6) 0.6595(6) 0.050(2) Uani 1 1 d . . . . .
H30A H 0.3724 0.3401 0.7106 0.075 Uiso 1 1 calc R U . . .
H30B H 0.3772 0.3316 0.6115 0.075 Uiso 1 1 calc R U . . .
H30C H 0.4593 0.3979 0.6366 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8029(5) 0.5043(5) 0.8550(4) 0.0205(12) Uani 1 1 d . . . . .
H31 H 0.8824 0.4785 0.8313 0.025 Uiso 1 1 calc R U . . .
C32 C 0.7971(6) 0.6207(5) 0.8605(4) 0.0280(14) Uani 1 1 d . . . . .
H32A H 0.7202 0.6492 0.8834 0.042 Uiso 1 1 calc R U . . .
H32B H 0.8091 0.6720 0.8003 0.042 Uiso 1 1 calc R U . . .
H32C H 0.8583 0.6151 0.9013 0.042 Uiso 1 1 calc R U . . .
C33 C 0.7926(5) 0.4189(5) 0.9481(4) 0.0245(13) Uani 1 1 d . . . . .
H33A H 0.7178 0.4438 0.9756 0.037 Uiso 1 1 calc R U . . .
H33B H 0.8571 0.4123 0.9865 0.037 Uiso 1 1 calc R U . . .
H33C H 0.7964 0.3460 0.9420 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5485(5) 0.5865(5) 0.7891(4) 0.0245(13) Uani 1 1 d . . . . .
H34 H 0.5515 0.6667 0.7737 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5017(6) 0.5514(6) 0.8851(5) 0.0358(17) Uani 1 1 d . . . . .
H35A H 0.4237 0.5990 0.8876 0.054 Uiso 1 1 calc R U . . .
H35B H 0.5546 0.5594 0.9258 0.054 Uiso 1 1 calc R U . . .
H35C H 0.4965 0.4730 0.9036 0.054 Uiso 1 1 calc R U . . .
C36 C 0.4678(6) 0.5841(5) 0.7205(5) 0.0351(16) Uani 1 1 d . . . . .
H36A H 0.4500 0.5102 0.7389 0.053 Uiso 1 1 calc R U . . .
H36B H 0.5061 0.5993 0.6613 0.053 Uiso 1 1 calc R U . . .
H36C H 0.3950 0.6415 0.7168 0.053 Uiso 1 1 calc R U . . .
S1 S 0.43006(16) -0.10150(14) 0.76007(12) 0.0355(4) Uani 1 1 d . . . . .
F1 F 0.4841(7) 0.0100(5) 0.5961(4) 0.105(2) Uani 1 1 d . . . . .
F2 F 0.3100(6) -0.0099(5) 0.6097(5) 0.108(2) Uani 1 1 d . . . . .
F3 F 0.4521(5) -0.1490(4) 0.6103(3) 0.0684(15) Uani 1 1 d . . . . .
O1 O 0.3515(5) -0.1740(4) 0.7915(4) 0.0479(13) Uani 1 1 d . . . . .
O2 O 0.3965(5) 0.0030(4) 0.7767(4) 0.0618(17) Uani 1 1 d . . . . .
O3 O 0.5519(5) -0.1551(4) 0.7748(4) 0.0538(15) Uani 1 1 d . . . . .
C37 C 0.4184(8) -0.0601(6) 0.6386(6) 0.054(2) Uani 1 1 d . . . . .
S2 S 0.17845(15) 0.41565(14) 0.87620(11) 0.0315(4) Uani 1 1 d . . . . .
F4 F 0.2212(4) 0.5529(4) 0.7213(3) 0.0588(13) Uani 1 1 d . . . . .
F5 F 0.1469(6) 0.6338(4) 0.8146(4) 0.0827(19) Uani 1 1 d . . . . .
F6 F 0.0409(3) 0.5699(4) 0.7491(3) 0.0489(11) Uani 1 1 d . . . . .
O4 O 0.2802(4) 0.4145(4) 0.9179(3) 0.0397(12) Uani 1 1 d . . . . .
O5 O 0.1846(6) 0.3363(5) 0.8329(4) 0.0655(18) Uani 1 1 d . . . . .
O6 O 0.0759(5) 0.4231(6) 0.9351(4) 0.070(2) Uani 1 1 d . . . . .
C38 C 0.1400(7) 0.5492(6) 0.7906(5) 0.0440(19) Uani 1 1 d . . . . .
O7 O -0.0986(6) 0.0549(5) 0.6250(5) 0.0725(19) Uani 1 1 d . . . . .
C39 C -0.1396(8) -0.0368(7) 0.6214(6) 0.058(2) Uani 1 1 d . U . . .
H39A H -0.1709 -0.0206 0.5607 0.069 Uiso 1 1 calc R U . . .
H39B H -0.2025 -0.0522 0.6664 0.069 Uiso 1 1 calc R U . . .
C40 C -0.0379(10) -0.1334(10) 0.6418(9) 0.091(3) Uani 1 1 d . U . . .
H40A H -0.0547 -0.1943 0.6956 0.109 Uiso 1 1 calc R U . . .
H40B H -0.0224 -0.1620 0.5903 0.109 Uiso 1 1 calc R U . . .
C41 C 0.0587(10) -0.1019(9) 0.6576(8) 0.087(3) Uani 1 1 d . U . . .
H41A H 0.1229 -0.1178 0.6158 0.104 Uiso 1 1 calc R U . . .
H41B H 0.0864 -0.1433 0.7203 0.104 Uiso 1 1 calc R U . . .
C42 C 0.0221(8) 0.0204(7) 0.6425(6) 0.053(2) Uani 1 1 d . U . . .
H42A H 0.0393 0.0360 0.6967 0.063 Uiso 1 1 calc R U . . .
H42B H 0.0652 0.0615 0.5907 0.063 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
Ge C1 1.923(5) . ?
Ge C2 1.923(5) . ?
Ge P1 2.3502(15) . ?
Ge P2 2.3634(15) . ?
P1 C9 1.797(6) . ?
P1 C28 1.823(6) . ?
P1 C25 1.825(6) . ?
P2 C20 1.800(6) . ?
P2 C34 1.820(6) . ?
P2 C31 1.825(6) . ?
C1 C3 1.397(8) . ?
C1 C11 1.414(8) . ?
C2 C14 1.392(8) . ?
C2 C22 1.417(7) . ?
C3 C4 1.417(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(8) . ?
C4 H4 0.9500 . ?
C5 C10 1.406(8) . ?
C5 C12 1.515(8) . ?
C6 C7 1.367(9) . ?
C6 C10 1.406(8) . ?
C6 C13 1.503(8) . ?
C7 C8 1.404(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(8) . ?
C8 H8 0.9500 . ?
C9 C11 1.420(8) . ?
C10 C11 1.398(8) . ?
C12 C13 1.549(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.405(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(8) . ?
C15 H15 0.9500 . ?
C16 C21 1.407(8) . ?
C16 C24 1.511(8) . ?
C17 C18 1.363(8) . ?
C17 C21 1.406(8) . ?
C17 C23 1.502(8) . ?
C18 C19 1.418(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(8) . ?
C19 H19 0.9500 . ?
C20 C22 1.431(8) . ?
C21 C22 1.394(8) . ?
C23 C24 1.546(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.520(8) . ?
C25 C26 1.526(9) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.511(9) . ?
C28 C30 1.537(9) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.527(8) . ?
C31 C32 1.536(8) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.514(9) . ?
C34 C35 1.521(8) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S1 O1 1.428(5) . ?
S1 O2 1.431(5) . ?
S1 O3 1.433(5) . ?
S1 C37 1.811(9) . ?
F1 C37 1.317(9) . ?
F2 C37 1.322(10) . ?
F3 C37 1.342(9) . ?
S2 O5 1.408(6) . ?
S2 O4 1.411(5) . ?
S2 O6 1.465(6) . ?
S2 C38 1.781(8) . ?
F4 C38 1.387(9) . ?
F5 C38 1.306(9) . ?
F6 C38 1.312(8) . ?
O7 C42 1.403(10) . ?
O7 C39 1.418(10) . ?
C39 C40 1.474(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.371(14) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.487(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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
C1 Ge C2 112.5(2) . . ?
C1 Ge P1 90.94(17) . . ?
C2 Ge P1 121.18(16) . . ?
C1 Ge P2 120.80(17) . . ?
C2 Ge P2 91.39(16) . . ?
P1 Ge P2 122.43(6) . . ?
C9 P1 C28 111.5(3) . . ?
C9 P1 C25 108.3(3) . . ?
C28 P1 C25 110.9(3) . . ?
C9 P1 Ge 93.47(19) . . ?
C28 P1 Ge 117.2(2) . . ?
C25 P1 Ge 114.0(2) . . ?
C20 P2 C34 104.9(3) . . ?
C20 P2 C31 110.1(3) . . ?
C34 P2 C31 114.5(3) . . ?
C20 P2 Ge 93.79(18) . . ?
C34 P2 Ge 122.1(2) . . ?
C31 P2 Ge 108.88(19) . . ?
C3 C1 C11 119.2(5) . . ?
C3 C1 Ge 127.9(4) . . ?
C11 C1 Ge 111.8(4) . . ?
C14 C2 C22 118.6(5) . . ?
C14 C2 Ge 127.9(4) . . ?
C22 C2 Ge 113.1(4) . . ?
C1 C3 C4 122.3(5) . . ?
C1 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C10 119.0(5) . . ?
C4 C5 C12 133.0(6) . . ?
C10 C5 C12 108.0(5) . . ?
C7 C6 C10 118.9(5) . . ?
C7 C6 C13 132.8(6) . . ?
C10 C6 C13 108.3(5) . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 121.5(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C11 120.0(5) . . ?
C8 C9 P1 124.7(5) . . ?
C11 C9 P1 115.2(4) . . ?
C11 C10 C5 123.5(5) . . ?
C11 C10 C6 123.3(5) . . ?
C5 C10 C6 113.1(5) . . ?
C10 C11 C1 117.2(5) . . ?
C10 C11 C9 116.6(5) . . ?
C1 C11 C9 126.2(5) . . ?
C5 C12 C13 105.1(5) . . ?
C5 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C5 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C6 C13 C12 105.5(5) . . ?
C6 C13 H13A 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C6 C13 H13B 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
C2 C14 C15 122.3(5) . . ?
C2 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C21 118.9(5) . . ?
C15 C16 C24 133.2(5) . . ?
C21 C16 C24 107.9(5) . . ?
C18 C17 C21 118.0(5) . . ?
C18 C17 C23 134.0(5) . . ?
C21 C17 C23 108.0(5) . . ?
C17 C18 C19 120.3(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 121.3(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C22 119.9(5) . . ?
C19 C20 P2 124.0(4) . . ?
C22 C20 P2 116.1(4) . . ?
C22 C21 C17 124.2(5) . . ?
C22 C21 C16 122.7(5) . . ?
C17 C21 C16 113.2(5) . . ?
C21 C22 C2 118.1(5) . . ?
C21 C22 C20 116.3(5) . . ?
C2 C22 C20 125.6(5) . . ?
C17 C23 C24 105.6(5) . . ?
C17 C23 H23A 110.6 . . ?
C24 C23 H23A 110.6 . . ?
C17 C23 H23B 110.6 . . ?
C24 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C16 C24 C23 105.2(5) . . ?
C16 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C16 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C27 C25 C26 111.2(5) . . ?
C27 C25 P1 110.9(4) . . ?
C26 C25 P1 111.1(4) . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
P1 C25 H25 107.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 112.7(6) . . ?
C29 C28 P1 111.7(4) . . ?
C30 C28 P1 109.9(5) . . ?
C29 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
P1 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 111.7(5) . . ?
C33 C31 P2 113.0(4) . . ?
C32 C31 P2 111.3(4) . . ?
C33 C31 H31 106.8 . . ?
C32 C31 H31 106.8 . . ?
P2 C31 H31 106.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 113.1(5) . . ?
C36 C34 P2 109.9(4) . . ?
C35 C34 P2 115.0(4) . . ?
C36 C34 H34 106.0 . . ?
C35 C34 H34 106.0 . . ?
P2 C34 H34 106.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 S1 O2 116.4(3) . . ?
O1 S1 O3 115.5(3) . . ?
O2 S1 O3 114.1(3) . . ?
O1 S1 C37 102.8(4) . . ?
O2 S1 C37 103.2(4) . . ?
O3 S1 C37 102.1(4) . . ?
F1 C37 F2 106.6(7) . . ?
F1 C37 F3 106.9(8) . . ?
F2 C37 F3 107.0(7) . . ?
F1 C37 S1 112.3(6) . . ?
F2 C37 S1 112.4(7) . . ?
F3 C37 S1 111.3(5) . . ?
O5 S2 O4 118.6(3) . . ?
O5 S2 O6 112.3(4) . . ?
O4 S2 O6 111.7(3) . . ?
O5 S2 C38 105.8(4) . . ?
O4 S2 C38 106.2(3) . . ?
O6 S2 C38 100.1(4) . . ?
F5 C38 F6 111.0(7) . . ?
F5 C38 F4 102.8(6) . . ?
F6 C38 F4 102.6(6) . . ?
F5 C38 S2 115.0(6) . . ?
F6 C38 S2 115.1(5) . . ?
F4 C38 S2 108.7(5) . . ?
C42 O7 C39 109.2(6) . . ?
O7 C39 C40 106.2(8) . . ?
O7 C39 H39A 110.5 . . ?
C40 C39 H39A 110.5 . . ?
O7 C39 H39B 110.5 . . ?
C40 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
C41 C40 C39 109.9(10) . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40B 109.7 . . ?
C39 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C41 C42 106.7(10) . . ?
C40 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O7 C42 C41 107.8(7) . . ?
O7 C42 H42A 110.1 . . ?
C41 C42 H42A 110.1 . . ?
O7 C42 H42B 110.1 . . ?
C41 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?

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
C11 C1 C3 C4 -1.2(8) . . . . ?
Ge C1 C3 C4 -168.2(4) . . . . ?
C1 C3 C4 C5 0.8(9) . . . . ?
C3 C4 C5 C10 -0.8(8) . . . . ?
C3 C4 C5 C12 178.1(6) . . . . ?
C10 C6 C7 C8 0.6(9) . . . . ?
C13 C6 C7 C8 -178.6(6) . . . . ?
C6 C7 C8 C9 -1.1(9) . . . . ?
C7 C8 C9 C11 1.6(9) . . . . ?
C7 C8 C9 P1 -176.4(5) . . . . ?
C28 P1 C9 C8 -49.2(6) . . . . ?
C25 P1 C9 C8 73.1(6) . . . . ?
Ge P1 C9 C8 -170.3(5) . . . . ?
C28 P1 C9 C11 132.6(4) . . . . ?
C25 P1 C9 C11 -105.1(5) . . . . ?
Ge P1 C9 C11 11.6(4) . . . . ?
C4 C5 C10 C11 1.2(8) . . . . ?
C12 C5 C10 C11 -177.9(5) . . . . ?
C4 C5 C10 C6 178.1(5) . . . . ?
C12 C5 C10 C6 -1.1(7) . . . . ?
C7 C6 C10 C11 -0.7(9) . . . . ?
C13 C6 C10 C11 178.7(5) . . . . ?
C7 C6 C10 C5 -177.6(5) . . . . ?
C13 C6 C10 C5 1.8(7) . . . . ?
C5 C10 C11 C1 -1.6(8) . . . . ?
C6 C10 C11 C1 -178.1(5) . . . . ?
C5 C10 C11 C9 177.7(5) . . . . ?
C6 C10 C11 C9 1.2(8) . . . . ?
C3 C1 C11 C10 1.5(8) . . . . ?
Ge C1 C11 C10 170.5(4) . . . . ?
C3 C1 C11 C9 -177.7(5) . . . . ?
Ge C1 C11 C9 -8.7(7) . . . . ?
C8 C9 C11 C10 -1.6(8) . . . . ?
P1 C9 C11 C10 176.6(4) . . . . ?
C8 C9 C11 C1 177.6(5) . . . . ?
P1 C9 C11 C1 -4.2(8) . . . . ?
C4 C5 C12 C13 -179.1(6) . . . . ?
C10 C5 C12 C13 -0.1(6) . . . . ?
C7 C6 C13 C12 177.5(6) . . . . ?
C10 C6 C13 C12 -1.8(6) . . . . ?
C5 C12 C13 C6 1.2(6) . . . . ?
C22 C2 C14 C15 -1.3(8) . . . . ?
Ge C2 C14 C15 -173.1(4) . . . . ?
C2 C14 C15 C16 -0.7(9) . . . . ?
C14 C15 C16 C21 1.5(8) . . . . ?
C14 C15 C16 C24 179.8(6) . . . . ?
C21 C17 C18 C19 1.1(9) . . . . ?
C23 C17 C18 C19 -178.9(6) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C18 C19 C20 C22 -2.9(9) . . . . ?
C18 C19 C20 P2 177.4(4) . . . . ?
C34 P2 C20 C19 54.0(6) . . . . ?
C31 P2 C20 C19 -69.7(6) . . . . ?
Ge P2 C20 C19 178.6(5) . . . . ?
C34 P2 C20 C22 -125.7(4) . . . . ?
C31 P2 C20 C22 110.7(4) . . . . ?
Ge P2 C20 C22 -1.0(4) . . . . ?
C18 C17 C21 C22 1.0(9) . . . . ?
C23 C17 C21 C22 -179.0(5) . . . . ?
C18 C17 C21 C16 -179.7(5) . . . . ?
C23 C17 C21 C16 0.3(7) . . . . ?
C15 C16 C21 C22 -0.4(8) . . . . ?
C24 C16 C21 C22 -179.1(5) . . . . ?
C15 C16 C21 C17 -179.7(5) . . . . ?
C24 C16 C21 C17 1.6(7) . . . . ?
C17 C21 C22 C2 177.6(5) . . . . ?
C16 C21 C22 C2 -1.5(8) . . . . ?
C17 C21 C22 C20 -3.9(8) . . . . ?
C16 C21 C22 C20 176.9(5) . . . . ?
C14 C2 C22 C21 2.3(8) . . . . ?
Ge C2 C22 C21 175.3(4) . . . . ?
C14 C2 C22 C20 -176.0(5) . . . . ?
Ge C2 C22 C20 -3.0(7) . . . . ?
C19 C20 C22 C21 4.7(8) . . . . ?
P2 C20 C22 C21 -175.6(4) . . . . ?
C19 C20 C22 C2 -176.9(5) . . . . ?
P2 C20 C22 C2 2.8(7) . . . . ?
C18 C17 C23 C24 178.0(7) . . . . ?
C21 C17 C23 C24 -2.0(6) . . . . ?
C15 C16 C24 C23 178.8(6) . . . . ?
C21 C16 C24 C23 -2.7(6) . . . . ?
C17 C23 C24 C16 2.8(6) . . . . ?
C9 P1 C25 C27 -71.7(5) . . . . ?
C28 P1 C25 C27 51.1(5) . . . . ?
Ge P1 C25 C27 -174.2(4) . . . . ?
C9 P1 C25 C26 52.5(5) . . . . ?
C28 P1 C25 C26 175.2(4) . . . . ?
Ge P1 C25 C26 -50.1(4) . . . . ?
C9 P1 C28 C29 -55.9(5) . . . . ?
C25 P1 C28 C29 -176.8(4) . . . . ?
Ge P1 C28 C29 50.1(5) . . . . ?
C9 P1 C28 C30 178.2(5) . . . . ?
C25 P1 C28 C30 57.4(5) . . . . ?
Ge P1 C28 C30 -75.8(5) . . . . ?
C20 P2 C31 C33 -165.9(4) . . . . ?
C34 P2 C31 C33 76.3(5) . . . . ?
Ge P2 C31 C33 -64.4(4) . . . . ?
C20 P2 C31 C32 67.4(5) . . . . ?
C34 P2 C31 C32 -50.4(5) . . . . ?
Ge P2 C31 C32 168.9(4) . . . . ?
C20 P2 C34 C36 60.9(5) . . . . ?
C31 P2 C34 C36 -178.3(4) . . . . ?
Ge P2 C34 C36 -43.4(5) . . . . ?
C20 P2 C34 C35 -170.1(5) . . . . ?
C31 P2 C34 C35 -49.3(5) . . . . ?
Ge P2 C34 C35 85.6(5) . . . . ?
O1 S1 C37 F1 178.9(6) . . . . ?
O2 S1 C37 F1 57.5(7) . . . . ?
O3 S1 C37 F1 -61.1(7) . . . . ?
O1 S1 C37 F2 58.7(6) . . . . ?
O2 S1 C37 F2 -62.7(6) . . . . ?
O3 S1 C37 F2 178.7(6) . . . . ?
O1 S1 C37 F3 -61.3(7) . . . . ?
O2 S1 C37 F3 177.3(6) . . . . ?
O3 S1 C37 F3 58.7(7) . . . . ?
O5 S2 C38 F5 -170.3(6) . . . . ?
O4 S2 C38 F5 -43.4(7) . . . . ?
O6 S2 C38 F5 72.9(7) . . . . ?
O5 S2 C38 F6 58.8(7) . . . . ?
O4 S2 C38 F6 -174.4(5) . . . . ?
O6 S2 C38 F6 -58.1(6) . . . . ?
O5 S2 C38 F4 -55.7(6) . . . . ?
O4 S2 C38 F4 71.2(5) . . . . ?
O6 S2 C38 F4 -172.5(5) . . . . ?
C42 O7 C39 C40 2.4(10) . . . . ?
O7 C39 C40 C41 0.5(13) . . . . ?
C39 C40 C41 C42 -3.1(14) . . . . ?
C39 O7 C42 C41 -4.3(10) . . . . ?
C40 C41 C42 O7 4.6(12) . . . . ?

_refine_diff_density_max         1.857
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.130

####################################################################### 
# 
# 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_f_pl
_database_code_depnum_ccdc_archive 'CCDC 2223782'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_f_pl                
;
PROBLEM: Hirshfeld Test Diff for Ge1? --F1? . 29.3 s.u.
RESPONSE: RIGU restraints were applied to Ge1'---F1'. Still F1' atom is not 
ideally shaped. However, this does not indicate an incorrect 
atom-type assignment.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 F1 Ge P2, C F3 S O3, C4 H8 O'
_chemical_formula_sum            'C41 H52 F4 Ge O4 P2 S'
_chemical_formula_weight         851.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

_cell_length_a                   17.3764(16)
_cell_length_b                   9.2749(9)
_cell_length_c                   25.485(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.688(3)
_cell_angle_gamma                90
_cell_volume                     3990.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9182
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      65.26

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.254
_exptl_absorpt_coefficient_mu    2.791
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64684
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.570
_diffrn_reflns_theta_max         65.545
_diffrn_reflns_theta_full        65.545
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6821
_reflns_number_gt                5809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+3.4524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6821
_refine_ls_number_parameters     488
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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 -0.5000 0.53774(3) 0.2500 0.01495(9) Uani 1 2 d S T P . .
P1 P -0.45748(3) 0.55497(5) 0.35328(2) 0.01441(11) Uani 1 1 d . . . . .
F1 F -0.5000 0.73022(18) 0.2500 0.0194(3) Uani 1 2 d S T P . .
C1 C -0.39943(12) 0.4745(2) 0.23632(8) 0.0171(4) Uani 1 1 d . . . . .
C3 C -0.33716(13) 0.4180(2) 0.27516(8) 0.0206(4) Uani 1 1 d . . . . .
H3 H -0.3469 0.3897 0.3088 0.025 Uiso 1 1 calc R U . . .
C4 C -0.25977(13) 0.4002(3) 0.26721(9) 0.0239(5) Uani 1 1 d . . . . .
H4 H -0.2194 0.3565 0.2942 0.029 Uiso 1 1 calc R U . . .
C5 C -0.24426(13) 0.4472(2) 0.21986(9) 0.0228(5) Uani 1 1 d . . . . .
C6 C -0.28198(13) 0.5506(2) 0.13364(8) 0.0191(4) Uani 1 1 d . . . . .
C7 C -0.33730(13) 0.6081(2) 0.09112(8) 0.0193(4) Uani 1 1 d . . . . .
H7 H -0.3220 0.6427 0.0600 0.023 Uiso 1 1 calc R U . . .
C8 C -0.41741(13) 0.6150(2) 0.09441(8) 0.0182(4) Uani 1 1 d . . . . .
H8 H -0.4557 0.6513 0.0643 0.022 Uiso 1 1 calc R U . . .
C9 C -0.44227(12) 0.5710(2) 0.13980(8) 0.0154(4) Uani 1 1 d . . . . .
C10 C -0.30671(13) 0.5052(2) 0.17987(8) 0.0184(4) Uani 1 1 d . . . . .
C11 C -0.38474(12) 0.5169(2) 0.18551(8) 0.0159(4) Uani 1 1 d . . . . .
C12 C -0.16929(15) 0.4503(3) 0.19917(10) 0.0349(6) Uani 1 1 d . . . . .
H12A H -0.1495 0.3514 0.1959 0.042 Uiso 1 1 calc R U . . .
H12B H -0.1273 0.5065 0.2238 0.042 Uiso 1 1 calc R U . . .
C13 C -0.19385(13) 0.5238(3) 0.14289(9) 0.0241(5) Uani 1 1 d . . . . .
H13A H -0.1650 0.6157 0.1427 0.029 Uiso 1 1 calc R U . . .
H13B H -0.1825 0.4600 0.1145 0.029 Uiso 1 1 calc R U . . .
C14 C -0.41991(12) 0.3898(2) 0.39168(8) 0.0180(4) Uani 1 1 d . . . . .
H14 H -0.3634 0.3813 0.3926 0.022 Uiso 1 1 d R U . . .
C15 C -0.42852(13) 0.3941(2) 0.45024(8) 0.0212(4) Uani 1 1 d . . . . .
H15A H -0.4036 0.4818 0.4679 0.032 Uiso 1 1 calc R U . . .
H15B H -0.4026 0.3093 0.4697 0.032 Uiso 1 1 calc R U . . .
H15C H -0.4848 0.3937 0.4505 0.032 Uiso 1 1 calc R U . . .
C16 C -0.46201(14) 0.2571(2) 0.36239(8) 0.0222(4) Uani 1 1 d . . . . .
H16A H -0.5190 0.2643 0.3601 0.033 Uiso 1 1 calc R U . . .
H16B H -0.4410 0.1699 0.3824 0.033 Uiso 1 1 calc R U . . .
H16C H -0.4530 0.2524 0.3259 0.033 Uiso 1 1 calc R U . . .
C17 C -0.39437(13) 0.7022(2) 0.38803(8) 0.0194(4) Uani 1 1 d . . . . .
H17 H -0.3849 0.6857 0.4271 0.023 Uiso 1 1 d R U . . .
C18 C -0.43304(13) 0.8505(2) 0.37582(9) 0.0224(4) Uani 1 1 d . . . . .
H18A H -0.3952 0.9255 0.3923 0.034 Uiso 1 1 calc R U . . .
H18B H -0.4800 0.8559 0.3907 0.034 Uiso 1 1 calc R U . . .
H18C H -0.4486 0.8651 0.3367 0.034 Uiso 1 1 calc R U . . .
C19 C -0.31464(14) 0.6970(3) 0.37283(10) 0.0295(5) Uani 1 1 d . . . . .
H19A H -0.3224 0.7164 0.3341 0.044 Uiso 1 1 calc R U . . .
H19B H -0.2910 0.6013 0.3811 0.044 Uiso 1 1 calc R U . . .
H19C H -0.2793 0.7700 0.3935 0.044 Uiso 1 1 calc R U . . .
Ge1' Ge 0.0000 1.02907(4) 0.2500 0.01724(9) Uani 1 2 d S TU P . .
P1' P -0.02705(3) 1.02810(6) 0.34704(2) 0.01622(11) Uani 1 1 d . . . . .
F1' F 0.0000 1.2267(2) 0.2500 0.0248(4) Uani 1 2 d S TU P . .
C1' C -0.11136(13) 0.9712(2) 0.22882(8) 0.0187(4) Uani 1 1 d . . . . .
C3' C -0.14865(13) 0.9279(2) 0.17703(8) 0.0212(4) Uani 1 1 d . . . . .
H3' H -0.1167 0.9060 0.1526 0.025 Uiso 1 1 calc R U . . .
C4' C -0.23178(13) 0.9143(2) 0.15864(8) 0.0222(4) Uani 1 1 d . . . . .
H4' H -0.2547 0.8798 0.1233 0.027 Uiso 1 1 calc R U . . .
C5' C -0.27857(13) 0.9521(2) 0.19289(8) 0.0207(4) Uani 1 1 d . . . . .
C6' C -0.29689(13) 1.0320(2) 0.27636(8) 0.0189(4) Uani 1 1 d . . . . .
C7' C -0.26935(13) 1.0726(2) 0.32918(8) 0.0199(4) Uani 1 1 d . . . . .
H7' H -0.3053 1.0984 0.3505 0.024 Uiso 1 1 calc R U . . .
C8' C -0.18660(13) 1.0755(2) 0.35153(8) 0.0180(4) Uani 1 1 d . . . . .
H8' H -0.1677 1.1017 0.3884 0.022 Uiso 1 1 calc R U . . .
C9' C -0.13238(12) 1.0415(2) 0.32142(8) 0.0166(4) Uani 1 1 d . . . . .
C10' C -0.24186(13) 0.9959(2) 0.24568(8) 0.0179(4) Uani 1 1 d . . . . .
C11' C -0.15940(12) 1.0027(2) 0.26590(8) 0.0169(4) Uani 1 1 d . . . . .
C12' C -0.36732(13) 0.9542(3) 0.18640(9) 0.0242(5) Uani 1 1 d . . . . .
H12C H -0.3931 1.0150 0.1538 0.029 Uiso 1 1 d R U . . .
H12D H -0.3871 0.8550 0.1830 0.029 Uiso 1 1 d R U . . .
C13' C -0.37963(13) 1.0191(3) 0.23994(9) 0.0240(5) Uani 1 1 d . . . . .
H13C H -0.4012 1.1112 0.2352 0.029 Uiso 1 1 d R U . . .
H13D H -0.4132 0.9532 0.2564 0.029 Uiso 1 1 d R U . . .
C14' C -0.01267(13) 0.8541(2) 0.38415(8) 0.0207(4) Uani 1 1 d . . . . .
H14' H 0.0435 0.8475 0.4026 0.025 Uiso 1 1 d R U . . .
C15' C -0.03033(16) 0.7302(3) 0.34368(10) 0.0322(5) Uani 1 1 d . . . . .
H14D H -0.0860 0.7346 0.3239 0.048 Uiso 1 1 calc R U . . .
H14E H -0.0202 0.6382 0.3630 0.048 Uiso 1 1 calc R U . . .
H14F H 0.0038 0.7383 0.3182 0.048 Uiso 1 1 calc R U . . .
C16' C -0.06020(14) 0.8406(3) 0.42738(9) 0.0283(5) Uani 1 1 d . . . . .
H15D H -0.0486 0.9231 0.4520 0.042 Uiso 1 1 calc R U . . .
H15E H -0.0455 0.7511 0.4477 0.042 Uiso 1 1 calc R U . . .
H15F H -0.1169 0.8389 0.4100 0.042 Uiso 1 1 calc R U . . .
C17' C 0.00254(12) 1.1723(2) 0.39727(8) 0.0199(4) Uani 1 1 d . . . . .
H17' H -0.0278 1.1604 0.4249 0.024 Uiso 1 1 d R U . . .
C18' C -0.01661(14) 1.3217(2) 0.37168(10) 0.0279(5) Uani 1 1 d . . . . .
H17D H 0.0156 1.3386 0.3454 0.042 Uiso 1 1 calc R U . . .
H17E H -0.0047 1.3956 0.3999 0.042 Uiso 1 1 calc R U . . .
H17F H -0.0729 1.3262 0.3533 0.042 Uiso 1 1 calc R U . . .
C19' C 0.09063(13) 1.1597(3) 0.42501(9) 0.0267(5) Uani 1 1 d . . . . .
H18D H 0.1012 1.0643 0.4417 0.040 Uiso 1 1 calc R U . . .
H18E H 0.1048 1.2343 0.4529 0.040 Uiso 1 1 calc R U . . .
H18F H 0.1223 1.1726 0.3982 0.040 Uiso 1 1 calc R U . . .
S1 S -0.81236(3) 0.23107(6) 0.00572(2) 0.02075(12) Uani 1 1 d . . . . .
F2 F -0.78319(13) 0.50869(17) 0.00874(7) 0.0532(5) Uani 1 1 d . . . . .
F3 F -0.90687(12) 0.4547(2) -0.01538(9) 0.0619(5) Uani 1 1 d . . . . .
F4 F -0.84417(12) 0.43641(18) 0.06794(7) 0.0530(5) Uani 1 1 d . . . . .
O1 O -0.80645(11) 0.23215(19) -0.04980(6) 0.0321(4) Uani 1 1 d . . . . .
O2 O -0.87839(9) 0.15038(18) 0.01549(6) 0.0259(3) Uani 1 1 d . . . . .
O3 O -0.73879(10) 0.2109(2) 0.04521(7) 0.0349(4) Uani 1 1 d . . . . .
C20 C -0.83839(17) 0.4171(3) 0.01718(10) 0.0353(6) Uani 1 1 d . . . . .
O4 O -0.39480(14) 0.2624(2) 0.02781(10) 0.0537(6) Uani 1 1 d . . . . .
C21 C -0.31220(18) 0.2347(3) 0.05236(12) 0.0406(6) Uani 1 1 d . . . . .
H21A H -0.3036 0.2201 0.0918 0.049 Uiso 1 1 calc R U . . .
H21B H -0.2784 0.3153 0.0457 0.049 Uiso 1 1 calc R U . . .
C22 C -0.29467(15) 0.0986(3) 0.02485(10) 0.0323(5) Uani 1 1 d . . . . .
H22A H -0.2486 0.0468 0.0472 0.039 Uiso 1 1 calc R U . . .
H22B H -0.2845 0.1196 -0.0110 0.039 Uiso 1 1 calc R U . . .
C23 C -0.37107(14) 0.0122(3) 0.01962(10) 0.0297(5) Uani 1 1 d . . . . .
H23A H -0.3853 -0.0392 -0.0154 0.036 Uiso 1 1 calc R U . . .
H23B H -0.3656 -0.0588 0.0493 0.036 Uiso 1 1 calc R U . . .
C24 C -0.43284(16) 0.1258(3) 0.02315(11) 0.0358(6) Uani 1 1 d . . . . .
H24A H -0.4768 0.1229 -0.0096 0.043 Uiso 1 1 calc R U . . .
H24B H -0.4548 0.1077 0.0550 0.043 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 F1 1.7853(17) . ?
Ge1 C1 1.951(2) 2_455 ?
Ge1 C1 1.951(2) . ?
Ge1 P1 2.5649(5) . ?
Ge1 P1 2.5649(5) 2_455 ?
P1 C9 1.798(2) 2_455 ?
P1 C17 1.842(2) . ?
P1 C14 1.851(2) . ?
C1 C3 1.385(3) . ?
C1 C11 1.433(3) . ?
C3 C4 1.416(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(3) . ?
C4 H4 0.9500 . ?
C5 C10 1.408(3) . ?
C5 C12 1.517(3) . ?
C6 C7 1.375(3) . ?
C6 C10 1.410(3) . ?
C6 C13 1.514(3) . ?
C7 C8 1.416(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.434(3) . ?
C9 P1 1.798(2) 2_455 ?
C10 C11 1.401(3) . ?
C12 C13 1.554(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.533(3) . ?
C14 C15 1.535(3) . ?
C14 H14 0.9794 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.525(3) . ?
C17 C18 1.530(3) . ?
C17 H17 0.9808 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Ge1' F1' 1.833(2) . ?
Ge1' C1' 1.957(2) . ?
Ge1' C1' 1.957(2) 2 ?
Ge1' P1' 2.6243(5) 2 ?
Ge1' P1' 2.6243(5) . ?
P1' C9' 1.796(2) . ?
P1' C17' 1.839(2) . ?
P1' C14' 1.857(2) . ?
C1' C3' 1.385(3) . ?
C1' C11' 1.431(3) . ?
C3' C4' 1.415(3) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.372(3) . ?
C4' H4' 0.9500 . ?
C5' C10' 1.406(3) . ?
C5' C12' 1.512(3) . ?
C6' C7' 1.370(3) . ?
C6' C10' 1.411(3) . ?
C6' C13' 1.520(3) . ?
C7' C8' 1.416(3) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.385(3) . ?
C8' H8' 0.9500 . ?
C9' C11' 1.428(3) . ?
C10' C11' 1.405(3) . ?
C12' C13' 1.552(3) . ?
C12' H12C 1.0167 . ?
C12' H12D 0.9787 . ?
C13' H13C 0.9289 . ?
C13' H13D 1.0021 . ?
C14' C15' 1.526(3) . ?
C14' C16' 1.530(3) . ?
C14' H14' 0.9793 . ?
C15' H14D 0.9800 . ?
C15' H14E 0.9800 . ?
C15' H14F 0.9800 . ?
C16' H15D 0.9800 . ?
C16' H15E 0.9800 . ?
C16' H15F 0.9800 . ?
C17' C19' 1.531(3) . ?
C17' C18' 1.534(3) . ?
C17' H17' 0.9792 . ?
C18' H17D 0.9800 . ?
C18' H17E 0.9800 . ?
C18' H17F 0.9800 . ?
C19' H18D 0.9800 . ?
C19' H18E 0.9800 . ?
C19' H18F 0.9800 . ?
S1 O3 1.4400(17) . ?
S1 O2 1.4401(16) . ?
S1 O1 1.4427(16) . ?
S1 C20 1.825(3) . ?
F2 C20 1.336(3) . ?
F3 C20 1.326(3) . ?
F4 C20 1.333(3) . ?
O4 C24 1.420(3) . ?
O4 C21 1.447(4) . ?
C21 C22 1.510(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.529(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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 C1 107.49(6) . 2_455 ?
F1 Ge1 C1 107.49(6) . . ?
C1 Ge1 C1 145.02(12) 2_455 . ?
F1 Ge1 P1 86.427(13) . . ?
C1 Ge1 P1 83.57(6) 2_455 . ?
C1 Ge1 P1 98.59(6) . . ?
F1 Ge1 P1 86.427(13) . 2_455 ?
C1 Ge1 P1 98.59(6) 2_455 2_455 ?
C1 Ge1 P1 83.57(6) . 2_455 ?
P1 Ge1 P1 172.85(3) . 2_455 ?
C9 P1 C17 111.83(10) 2_455 . ?
C9 P1 C14 104.20(9) 2_455 . ?
C17 P1 C14 105.29(9) . . ?
C9 P1 Ge1 93.17(6) 2_455 . ?
C17 P1 Ge1 122.27(7) . . ?
C14 P1 Ge1 118.09(7) . . ?
C3 C1 C11 118.28(19) . . ?
C3 C1 Ge1 124.56(15) . . ?
C11 C1 Ge1 115.94(15) . . ?
C1 C3 C4 123.33(19) . . ?
C1 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 118.75(19) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C10 118.8(2) . . ?
C4 C5 C12 132.6(2) . . ?
C10 C5 C12 108.61(18) . . ?
C7 C6 C10 118.7(2) . . ?
C7 C6 C13 132.79(19) . . ?
C10 C6 C13 108.54(18) . . ?
C6 C7 C8 119.00(18) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 122.69(19) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C11 119.02(19) . . ?
C8 C9 P1 127.28(16) . 2_455 ?
C11 C9 P1 113.37(15) . 2_455 ?
C11 C10 C5 123.65(19) . . ?
C11 C10 C6 123.79(19) . . ?
C5 C10 C6 112.6(2) . . ?
C10 C11 C1 117.06(18) . . ?
C10 C11 C9 116.70(18) . . ?
C1 C11 C9 126.24(19) . . ?
C5 C12 C13 104.98(18) . . ?
C5 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C5 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
C6 C13 C12 105.22(17) . . ?
C6 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C6 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C16 C14 C15 110.42(17) . . ?
C16 C14 P1 109.81(14) . . ?
C15 C14 P1 112.92(14) . . ?
C16 C14 H14 107.9 . . ?
C15 C14 H14 107.8 . . ?
P1 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.98(18) . . ?
C19 C17 P1 109.14(15) . . ?
C18 C17 P1 112.70(14) . . ?
C19 C17 H17 108.0 . . ?
C18 C17 H17 107.9 . . ?
P1 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F1' Ge1' C1' 105.92(6) . . ?
F1' Ge1' C1' 105.91(6) . 2 ?
C1' Ge1' C1' 148.17(12) . 2 ?
F1' Ge1' P1' 90.197(13) . 2 ?
C1' Ge1' P1' 97.18(6) . 2 ?
C1' Ge1' P1' 82.71(6) 2 2 ?
F1' Ge1' P1' 90.197(13) . . ?
C1' Ge1' P1' 82.71(6) . . ?
C1' Ge1' P1' 97.18(6) 2 . ?
P1' Ge1' P1' 179.61(3) 2 . ?
C9' P1' C17' 107.19(10) . . ?
C9' P1' C14' 104.37(10) . . ?
C17' P1' C14' 107.21(10) . . ?
C9' P1' Ge1' 92.96(7) . . ?
C17' P1' Ge1' 124.79(7) . . ?
C14' P1' Ge1' 116.77(7) . . ?
C3' C1' C11' 118.29(19) . . ?
C3' C1' Ge1' 123.48(16) . . ?
C11' C1' Ge1' 117.07(15) . . ?
C1' C3' C4' 123.5(2) . . ?
C1' C3' H3' 118.2 . . ?
C4' C3' H3' 118.2 . . ?
C5' C4' C3' 118.62(19) . . ?
C5' C4' H4' 120.7 . . ?
C3' C4' H4' 120.7 . . ?
C4' C5' C10' 118.7(2) . . ?
C4' C5' C12' 132.58(19) . . ?
C10' C5' C12' 108.73(19) . . ?
C7' C6' C10' 118.98(19) . . ?
C7' C6' C13' 132.9(2) . . ?
C10' C6' C13' 108.07(18) . . ?
C6' C7' C8' 119.07(19) . . ?
C6' C7' H7' 120.5 . . ?
C8' C7' H7' 120.5 . . ?
C9' C8' C7' 122.13(19) . . ?
C9' C8' H8' 118.9 . . ?
C7' C8' H8' 118.9 . . ?
C8' C9' C11' 119.95(19) . . ?
C8' C9' P1' 125.64(16) . . ?
C11' C9' P1' 114.25(15) . . ?
C11' C10' C5' 123.82(19) . . ?
C11' C10' C6' 123.52(19) . . ?
C5' C10' C6' 112.66(19) . . ?
C10' C11' C9' 116.27(19) . . ?
C10' C11' C1' 116.89(18) . . ?
C9' C11' C1' 126.83(19) . . ?
C5' C12' C13' 104.96(17) . . ?
C5' C12' H12C 109.7 . . ?
C13' C12' H12C 112.2 . . ?
C5' C12' H12D 109.0 . . ?
C13' C12' H12D 109.0 . . ?
H12C C12' H12D 111.8 . . ?
C6' C13' C12' 105.07(17) . . ?
C6' C13' H13C 107.5 . . ?
C12' C13' H13C 112.2 . . ?
C6' C13' H13D 110.6 . . ?
C12' C13' H13D 110.2 . . ?
H13C C13' H13D 111.1 . . ?
C15' C14' C16' 111.60(19) . . ?
C15' C14' P1' 109.19(14) . . ?
C16' C14' P1' 114.05(15) . . ?
C15' C14' H14' 107.2 . . ?
C16' C14' H14' 107.2 . . ?
P1' C14' H14' 107.3 . . ?
C14' C15' H14D 109.5 . . ?
C14' C15' H14E 109.5 . . ?
H14D C15' H14E 109.5 . . ?
C14' C15' H14F 109.5 . . ?
H14D C15' H14F 109.5 . . ?
H14E C15' H14F 109.5 . . ?
C14' C16' H15D 109.5 . . ?
C14' C16' H15E 109.5 . . ?
H15D C16' H15E 109.5 . . ?
C14' C16' H15F 109.5 . . ?
H15D C16' H15F 109.5 . . ?
H15E C16' H15F 109.5 . . ?
C19' C17' C18' 110.97(19) . . ?
C19' C17' P1' 110.50(15) . . ?
C18' C17' P1' 111.36(14) . . ?
C19' C17' H17' 108.0 . . ?
C18' C17' H17' 107.9 . . ?
P1' C17' H17' 108.0 . . ?
C17' C18' H17D 109.5 . . ?
C17' C18' H17E 109.5 . . ?
H17D C18' H17E 109.5 . . ?
C17' C18' H17F 109.5 . . ?
H17D C18' H17F 109.5 . . ?
H17E C18' H17F 109.5 . . ?
C17' C19' H18D 109.5 . . ?
C17' C19' H18E 109.5 . . ?
H18D C19' H18E 109.5 . . ?
C17' C19' H18F 109.5 . . ?
H18D C19' H18F 109.5 . . ?
H18E C19' H18F 109.5 . . ?
O3 S1 O2 115.06(10) . . ?
O3 S1 O1 115.40(11) . . ?
O2 S1 O1 114.69(10) . . ?
O3 S1 C20 102.92(12) . . ?
O2 S1 C20 103.06(11) . . ?
O1 S1 C20 103.20(11) . . ?
F3 C20 F4 108.0(2) . . ?
F3 C20 F2 107.7(2) . . ?
F4 C20 F2 107.0(2) . . ?
F3 C20 S1 111.61(19) . . ?
F4 C20 S1 111.15(18) . . ?
F2 C20 S1 111.15(19) . . ?
C24 O4 C21 105.8(2) . . ?
O4 C21 C22 103.7(2) . . ?
O4 C21 H21A 111.0 . . ?
C22 C21 H21A 111.0 . . ?
O4 C21 H21B 111.0 . . ?
C22 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C21 C22 C23 102.2(2) . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 C22 104.0(2) . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
O4 C24 C23 107.5(2) . . ?
O4 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
O4 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?

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
C11 C1 C3 C4 0.1(3) . . . . ?
Ge1 C1 C3 C4 -166.73(17) . . . . ?
C1 C3 C4 C5 3.2(4) . . . . ?
C3 C4 C5 C10 -2.9(3) . . . . ?
C3 C4 C5 C12 177.4(3) . . . . ?
C10 C6 C7 C8 -2.3(3) . . . . ?
C13 C6 C7 C8 178.3(2) . . . . ?
C6 C7 C8 C9 2.5(3) . . . . ?
C7 C8 C9 C11 0.4(3) . . . . ?
C7 C8 C9 P1 -172.50(16) . . . 2_455 ?
C4 C5 C10 C11 -0.5(3) . . . . ?
C12 C5 C10 C11 179.2(2) . . . . ?
C4 C5 C10 C6 179.3(2) . . . . ?
C12 C5 C10 C6 -0.9(3) . . . . ?
C7 C6 C10 C11 -0.8(3) . . . . ?
C13 C6 C10 C11 178.7(2) . . . . ?
C7 C6 C10 C5 179.3(2) . . . . ?
C13 C6 C10 C5 -1.1(3) . . . . ?
C5 C10 C11 C1 3.7(3) . . . . ?
C6 C10 C11 C1 -176.1(2) . . . . ?
C5 C10 C11 C9 -176.6(2) . . . . ?
C6 C10 C11 C9 3.6(3) . . . . ?
C3 C1 C11 C10 -3.4(3) . . . . ?
Ge1 C1 C11 C10 164.57(15) . . . . ?
C3 C1 C11 C9 176.9(2) . . . . ?
Ge1 C1 C11 C9 -15.1(3) . . . . ?
C8 C9 C11 C10 -3.3(3) . . . . ?
P1 C9 C11 C10 170.53(15) 2_455 . . . ?
C8 C9 C11 C1 176.42(19) . . . . ?
P1 C9 C11 C1 -9.8(3) 2_455 . . . ?
C4 C5 C12 C13 -177.9(3) . . . . ?
C10 C5 C12 C13 2.5(3) . . . . ?
C7 C6 C13 C12 -177.9(2) . . . . ?
C10 C6 C13 C12 2.6(3) . . . . ?
C5 C12 C13 C6 -3.0(3) . . . . ?
C9 P1 C14 C16 68.74(16) 2_455 . . . ?
C17 P1 C14 C16 -173.43(14) . . . . ?
Ge1 P1 C14 C16 -32.78(17) . . . . ?
C9 P1 C14 C15 -54.97(17) 2_455 . . . ?
C17 P1 C14 C15 62.86(17) . . . . ?
Ge1 P1 C14 C15 -156.49(13) . . . . ?
C9 P1 C17 C19 -170.52(14) 2_455 . . . ?
C14 P1 C17 C19 76.93(16) . . . . ?
Ge1 P1 C17 C19 -61.65(16) . . . . ?
C9 P1 C17 C18 -46.74(18) 2_455 . . . ?
C14 P1 C17 C18 -159.29(15) . . . . ?
Ge1 P1 C17 C18 62.13(17) . . . . ?
C11' C1' C3' C4' 0.6(3) . . . . ?
Ge1' C1' C3' C4' -166.63(17) . . . . ?
C1' C3' C4' C5' 3.0(3) . . . . ?
C3' C4' C5' C10' -3.1(3) . . . . ?
C3' C4' C5' C12' 178.6(2) . . . . ?
C10' C6' C7' C8' -0.7(3) . . . . ?
C13' C6' C7' C8' -178.9(2) . . . . ?
C6' C7' C8' C9' 1.3(3) . . . . ?
C7' C8' C9' C11' 0.4(3) . . . . ?
C7' C8' C9' P1' -174.78(16) . . . . ?
C17' P1' C9' C8' -38.4(2) . . . . ?
C14' P1' C9' C8' 75.2(2) . . . . ?
Ge1' P1' C9' C8' -166.24(18) . . . . ?
C17' P1' C9' C11' 146.25(15) . . . . ?
C14' P1' C9' C11' -100.24(16) . . . . ?
Ge1' P1' C9' C11' 18.37(15) . . . . ?
C4' C5' C10' C11' -0.4(3) . . . . ?
C12' C5' C10' C11' 178.3(2) . . . . ?
C4' C5' C10' C6' 179.80(19) . . . . ?
C12' C5' C10' C6' -1.5(3) . . . . ?
C7' C6' C10' C11' -1.7(3) . . . . ?
C13' C6' C10' C11' 176.9(2) . . . . ?
C7' C6' C10' C5' 178.1(2) . . . . ?
C13' C6' C10' C5' -3.3(2) . . . . ?
C5' C10' C11' C9' -176.5(2) . . . . ?
C6' C10' C11' C9' 3.3(3) . . . . ?
C5' C10' C11' C1' 4.0(3) . . . . ?
C6' C10' C11' C1' -176.27(19) . . . . ?
C8' C9' C11' C10' -2.6(3) . . . . ?
P1' C9' C11' C10' 173.11(15) . . . . ?
C8' C9' C11' C1' 177.0(2) . . . . ?
P1' C9' C11' C1' -7.4(3) . . . . ?
C3' C1' C11' C10' -3.9(3) . . . . ?
Ge1' C1' C11' C10' 164.14(15) . . . . ?
C3' C1' C11' C9' 176.6(2) . . . . ?
Ge1' C1' C11' C9' -15.4(3) . . . . ?
C4' C5' C12' C13' -176.1(2) . . . . ?
C10' C5' C12' C13' 5.4(2) . . . . ?
C7' C6' C13' C12' -175.2(2) . . . . ?
C10' C6' C13' C12' 6.4(2) . . . . ?
C5' C12' C13' C6' -7.1(2) . . . . ?
C9' P1' C14' C15' 70.88(17) . . . . ?
C17' P1' C14' C15' -175.63(16) . . . . ?
Ge1' P1' C14' C15' -30.01(18) . . . . ?
C9' P1' C14' C16' -54.73(18) . . . . ?
C17' P1' C14' C16' 58.77(18) . . . . ?
Ge1' P1' C14' C16' -155.61(14) . . . . ?
C9' P1' C17' C19' 174.71(15) . . . . ?
C14' P1' C17' C19' 63.13(17) . . . . ?
Ge1' P1' C17' C19' -79.00(16) . . . . ?
C9' P1' C17' C18' -61.49(17) . . . . ?
C14' P1' C17' C18' -173.06(15) . . . . ?
Ge1' P1' C17' C18' 44.81(18) . . . . ?
O3 S1 C20 F3 -178.55(19) . . . . ?
O2 S1 C20 F3 -58.6(2) . . . . ?
O1 S1 C20 F3 61.1(2) . . . . ?
O3 S1 C20 F4 -57.9(2) . . . . ?
O2 S1 C20 F4 62.1(2) . . . . ?
O1 S1 C20 F4 -178.27(19) . . . . ?
O3 S1 C20 F2 61.2(2) . . . . ?
O2 S1 C20 F2 -178.85(18) . . . . ?
O1 S1 C20 F2 -59.2(2) . . . . ?
C24 O4 C21 C22 40.8(3) . . . . ?
O4 C21 C22 C23 -38.1(3) . . . . ?
C21 C22 C23 C24 21.8(3) . . . . ?
C21 O4 C24 C23 -26.5(3) . . . . ?
C22 C23 C24 O4 2.0(3) . . . . ?

_refine_diff_density_max         0.623
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_TRY_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2256455'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-11-16 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         'C48 H36 Cl Ge P2, C F3 O3 S, C4 H8 O'
_chemical_formula_sum            'C53 H44 Cl F3 Ge O4 P2 S'
_chemical_formula_weight         1003.92

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.128(4)
_cell_length_b                   10.410(3)
_cell_length_c                   29.642(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.314(8)
_cell_angle_gamma                90
_cell_volume                     4561(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9116
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.14

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5304
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71394
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         25.197
_diffrn_reflns_theta_full        25.197
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8139
_reflns_number_gt                7631
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+15.4473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8139
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_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 0.71947(2) 0.59289(3) 0.57585(2) 0.01634(11) Uani 1 1 d . . . . .
S1 S 0.74747(7) 0.50568(11) 0.85921(3) 0.0346(2) Uani 1 1 d . . . . .
O1 O 0.66114(18) 0.4692(3) 0.86932(10) 0.0416(7) Uani 1 1 d . . . . .
F1 F 0.78825(19) 0.2604(3) 0.86400(10) 0.0545(7) Uani 1 1 d . . . . .
Cl1 Cl 0.76153(5) 0.47624(8) 0.52154(3) 0.02279(18) Uani 1 1 d . . . . .
C1 C 0.6094(2) 0.5142(3) 0.58461(10) 0.0164(6) Uani 1 1 d . . . . .
P1 P 0.80440(5) 0.47921(8) 0.63929(3) 0.01663(18) Uani 1 1 d . . . . .
P2 P 0.67019(5) 0.74588(8) 0.65315(3) 0.01625(18) Uani 1 1 d . . . . .
O2 O 0.8203(2) 0.5282(4) 0.89844(10) 0.0507(9) Uani 1 1 d . . . . .
F2 F 0.86266(19) 0.3747(3) 0.82358(10) 0.0625(8) Uani 1 1 d . . . . .
C2 C 0.7177(2) 0.7665(3) 0.55321(11) 0.0195(7) Uani 1 1 d . . . . .
C5 C 0.4583(2) 0.3860(3) 0.60606(12) 0.0216(7) Uani 1 1 d . . . . .
C4 C 0.4462(2) 0.4683(3) 0.56916(11) 0.0229(7) Uani 1 1 d . . . . .
H4 H 0.387510 0.482141 0.550643 0.027 Uiso 1 1 calc R U . . .
C3 C 0.5223(2) 0.5326(3) 0.55893(11) 0.0198(7) Uani 1 1 d . . . . .
H3 H 0.513237 0.590356 0.533559 0.024 Uiso 1 1 calc R U . . .
F3 F 0.7226(2) 0.3278(3) 0.79625(9) 0.0611(8) Uani 1 1 d . . . . .
O3 O 0.7435(2) 0.5998(3) 0.82242(11) 0.0476(8) Uani 1 1 d . . . . .
C6 C 0.5502(2) 0.2790(3) 0.66870(11) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.6331(2) 0.2496(3) 0.69600(11) 0.0248(7) Uani 1 1 d . . . . .
H7 H 0.637643 0.188749 0.720285 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7112(2) 0.3104(3) 0.68767(11) 0.0223(7) Uani 1 1 d . . . . .
H8 H 0.768261 0.289304 0.706682 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7078(2) 0.3999(3) 0.65266(11) 0.0183(7) Uani 1 1 d . . . . .
C10 C 0.6224(2) 0.4283(3) 0.62257(10) 0.0164(6) Uani 1 1 d . . . . .
C11 C 0.5466(2) 0.3667(3) 0.63219(11) 0.0184(7) Uani 1 1 d . . . . .
C12 C 0.3938(2) 0.3056(4) 0.62697(13) 0.0276(8) Uani 1 1 d . . . . .
H12A H 0.361840 0.242333 0.604315 0.033 Uiso 1 1 calc R U . . .
H12B H 0.348472 0.360698 0.637192 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7555(2) 0.7922(4) 0.51559(12) 0.0262(8) Uani 1 1 d . . . . .
H14 H 0.792426 0.728274 0.506087 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4550(2) 0.2362(4) 0.66905(12) 0.0271(8) Uani 1 1 d . . . . .
H13A H 0.437897 0.261633 0.698228 0.033 Uiso 1 1 calc R U . . .
H13B H 0.449318 0.141781 0.665614 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7419(3) 0.9090(4) 0.49044(13) 0.0310(8) Uani 1 1 d . . . . .
H15 H 0.771516 0.924893 0.465789 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6851(2) 0.9977(4) 0.50265(12) 0.0276(8) Uani 1 1 d . . . . .
C17 C 0.5843(2) 1.0707(3) 0.54711(12) 0.0263(8) Uani 1 1 d . . . . .
C19 C 0.5618(2) 0.9565(3) 0.61360(12) 0.0248(7) Uani 1 1 d . . . . .
H19 H 0.534914 0.953719 0.639768 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5397(2) 1.0596(3) 0.58211(13) 0.0286(8) Uani 1 1 d . . . . .
H18 H 0.494491 1.120108 0.585407 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6211(2) 0.8591(3) 0.60779(11) 0.0193(7) Uani 1 1 d . . . . .
C21 C 0.6618(2) 0.8619(3) 0.56817(11) 0.0185(7) Uani 1 1 d . . . . .
C22 C 0.6447(2) 0.9728(3) 0.54045(12) 0.0231(7) Uani 1 1 d . . . . .
C23 C 0.6539(3) 1.1284(4) 0.48299(14) 0.0368(10) Uani 1 1 d . . . . .
H23A H 0.627025 1.122175 0.449553 0.044 Uiso 1 1 calc R U . . .
H23B H 0.705186 1.189543 0.487596 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5823(3) 1.1721(4) 0.51004(13) 0.0356(9) Uani 1 1 d . . . . .
H24A H 0.597780 1.257596 0.524111 0.043 Uiso 1 1 calc R U . . .
H24B H 0.521591 1.176624 0.489393 0.043 Uiso 1 1 calc R U . . .
C25 C 0.8772(2) 0.3553(3) 0.62417(11) 0.0210(7) Uani 1 1 d . . . . .
C26 C 0.8379(2) 0.2420(3) 0.60438(12) 0.0277(8) Uani 1 1 d . . . . .
H26 H 0.774349 0.230041 0.599449 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8920(3) 0.1470(4) 0.59194(14) 0.0344(9) Uani 1 1 d . . . . .
H27 H 0.865431 0.069791 0.578244 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9845(3) 0.1640(4) 0.59936(13) 0.0325(9) Uani 1 1 d . . . . .
H28 H 1.021485 0.097941 0.591204 0.039 Uiso 1 1 calc R U . . .
C29 C 1.0234(3) 0.2768(4) 0.61861(13) 0.0322(9) Uani 1 1 d . . . . .
H29 H 1.087101 0.287963 0.623481 0.039 Uiso 1 1 calc R U . . .
C30 C 0.9701(2) 0.3741(4) 0.63091(12) 0.0265(8) Uani 1 1 d . . . . .
H30 H 0.996722 0.452179 0.643725 0.032 Uiso 1 1 calc R U . . .
C2S C 1.0230(4) 0.8318(5) 0.52717(18) 0.0570(13) Uani 1 1 d . . . . .
H2SA H 1.069102 0.900785 0.531665 0.068 Uiso 1 1 calc R U . . .
H2SB H 0.976527 0.849962 0.498906 0.068 Uiso 1 1 calc R U . . .
C31 C 0.8678(2) 0.5760(3) 0.68531(11) 0.0207(7) Uani 1 1 d . . . . .
C32 C 0.8640(2) 0.5535(4) 0.73130(11) 0.0259(8) Uani 1 1 d . . . . .
H32 H 0.829375 0.484209 0.739227 0.031 Uiso 1 1 calc R U . . .
C33 C 0.9116(3) 0.6338(4) 0.76516(13) 0.0326(9) Uani 1 1 d . . . . .
H33 H 0.909170 0.620009 0.796555 0.039 Uiso 1 1 calc R U . . .
C34 C 0.9621(2) 0.7329(4) 0.75379(13) 0.0338(9) Uani 1 1 d . . . . .
H34 H 0.994586 0.787093 0.777401 0.041 Uiso 1 1 calc R U . . .
C35 C 0.9664(2) 0.7552(4) 0.70832(14) 0.0338(9) Uani 1 1 d . . . . .
H35 H 1.001325 0.824498 0.700707 0.041 Uiso 1 1 calc R U . . .
C36 C 0.9190(2) 0.6752(4) 0.67364(12) 0.0275(8) Uani 1 1 d . . . . .
H36 H 0.922044 0.688952 0.642329 0.033 Uiso 1 1 calc R U . . .
C37 C 0.7323(2) 0.8587(3) 0.69648(11) 0.0187(7) Uani 1 1 d . . . . .
C38 C 0.7310(2) 0.8548(4) 0.74314(12) 0.0243(7) Uani 1 1 d . . . . .
H38 H 0.694258 0.793554 0.754293 0.029 Uiso 1 1 calc R U . . .
C39 C 0.7835(2) 0.9406(4) 0.77359(13) 0.0308(8) Uani 1 1 d . . . . .
H39 H 0.781671 0.937934 0.805422 0.037 Uiso 1 1 calc R U . . .
C40 C 0.8380(2) 1.0293(4) 0.75829(14) 0.0316(9) Uani 1 1 d . . . . .
H40 H 0.873251 1.087838 0.779329 0.038 Uiso 1 1 calc R U . . .
C3S C 1.0653(4) 0.7020(5) 0.52472(19) 0.0578(13) Uani 1 1 d . . . . .
H3SA H 1.070737 0.681376 0.492820 0.069 Uiso 1 1 calc R U . . .
H3SB H 1.125795 0.696953 0.545526 0.069 Uiso 1 1 calc R U . . .
C41 C 0.8408(2) 1.0323(3) 0.71203(14) 0.0307(8) Uani 1 1 d . . . . .
H41 H 0.878828 1.092269 0.701239 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7881(2) 0.9478(4) 0.68117(12) 0.0265(8) Uani 1 1 d . . . . .
H42 H 0.790131 0.950931 0.649379 0.032 Uiso 1 1 calc R U . . .
C43 C 0.5806(2) 0.6793(3) 0.67852(11) 0.0196(7) Uani 1 1 d . . . . .
C44 C 0.6075(2) 0.5986(3) 0.71699(11) 0.0229(7) Uani 1 1 d . . . . .
H44 H 0.670041 0.587283 0.729962 0.027 Uiso 1 1 calc R U . . .
C45 C 0.5442(3) 0.5353(4) 0.73622(13) 0.0302(8) Uani 1 1 d . . . . .
H45 H 0.563162 0.482415 0.762624 0.036 Uiso 1 1 calc R U . . .
C46 C 0.4533(3) 0.5492(4) 0.71697(14) 0.0357(9) Uani 1 1 d . . . . .
H46 H 0.409618 0.505274 0.729988 0.043 Uiso 1 1 calc R U . . .
C47 C 0.4255(3) 0.6273(4) 0.67857(15) 0.0362(9) Uani 1 1 d . . . . .
H47 H 0.362793 0.636310 0.665367 0.043 Uiso 1 1 calc R U . . .
O1S O 0.9574(2) 0.6861(3) 0.57078(11) 0.0504(8) Uani 1 1 d . . . . .
C1S C 0.9814(3) 0.8189(4) 0.56843(15) 0.0426(10) Uani 1 1 d . . . . .
H1SA H 1.025074 0.844648 0.596828 0.051 Uiso 1 1 calc R U . . .
H1SB H 0.926978 0.873910 0.565019 0.051 Uiso 1 1 calc R U . . .
C48 C 0.4887(2) 0.6925(4) 0.65930(13) 0.0268(8) Uani 1 1 d . . . . .
H48 H 0.469152 0.745839 0.633073 0.032 Uiso 1 1 calc R U . . .
C49 C 0.7817(3) 0.3606(5) 0.83473(14) 0.0420(10) Uani 1 1 d . . . . .
C4S C 0.9995(5) 0.6155(5) 0.5404(2) 0.0698(17) Uani 1 1 d . . . . .
H4SA H 0.953620 0.584953 0.513555 0.084 Uiso 1 1 calc R U . . .
H4SB H 1.031232 0.539797 0.556473 0.084 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 C1 1.922(3) . ?
Ge1 C2 1.926(3) . ?
Ge1 Cl1 2.2153(9) . ?
Ge1 P1 2.3573(9) . ?
S1 O2 1.441(3) . ?
S1 O1 1.451(3) . ?
S1 O3 1.458(3) . ?
S1 C49 1.799(5) . ?
F1 C49 1.347(5) . ?
C1 C3 1.388(4) . ?
C1 C10 1.418(4) . ?
P1 C9 1.794(3) . ?
P1 C31 1.799(3) . ?
P1 C25 1.813(3) . ?
P2 C43 1.821(3) . ?
P2 C20 1.823(3) . ?
P2 C37 1.843(3) . ?
F2 C49 1.343(5) . ?
C2 C14 1.383(5) . ?
C2 C21 1.435(5) . ?
C5 C4 1.370(5) . ?
C5 C11 1.408(5) . ?
C5 C12 1.515(5) . ?
C4 C3 1.419(5) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
F3 C49 1.334(5) . ?
C6 C7 1.375(5) . ?
C6 C11 1.408(5) . ?
C6 C13 1.510(5) . ?
C7 C8 1.408(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(4) . ?
C10 C11 1.395(5) . ?
C12 C13 1.562(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.418(5) . ?
C14 H14 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.362(6) . ?
C15 H15 0.9500 . ?
C16 C22 1.410(5) . ?
C16 C23 1.515(5) . ?
C17 C18 1.358(6) . ?
C17 C22 1.410(5) . ?
C17 C24 1.519(5) . ?
C19 C20 1.389(5) . ?
C19 C18 1.415(5) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.437(5) . ?
C21 C22 1.409(5) . ?
C23 C24 1.547(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.391(5) . ?
C25 C26 1.392(5) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C2S C1S 1.496(7) . ?
C2S C3S 1.504(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C31 C36 1.379(5) . ?
C31 C32 1.396(5) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.368(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.388(5) . ?
C37 C42 1.394(5) . ?
C38 C39 1.392(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(6) . ?
C40 H40 0.9500 . ?
C3S C4S 1.488(7) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C41 C42 1.390(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.393(5) . ?
C43 C44 1.405(5) . ?
C44 C45 1.382(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(5) . ?
C47 H47 0.9500 . ?
O1S C4S 1.415(5) . ?
O1S C1S 1.435(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C48 H48 0.9500 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?

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
C1 Ge1 C2 119.95(13) . . ?
C1 Ge1 Cl1 104.82(9) . . ?
C2 Ge1 Cl1 104.24(10) . . ?
C1 Ge1 P1 91.06(10) . . ?
C2 Ge1 P1 135.53(10) . . ?
Cl1 Ge1 P1 96.45(4) . . ?
O2 S1 O1 116.29(18) . . ?
O2 S1 O3 113.4(2) . . ?
O1 S1 O3 115.76(18) . . ?
O2 S1 C49 103.0(2) . . ?
O1 S1 C49 102.3(2) . . ?
O3 S1 C49 103.44(19) . . ?
C3 C1 C10 118.5(3) . . ?
C3 C1 Ge1 128.0(2) . . ?
C10 C1 Ge1 113.5(2) . . ?
C9 P1 C31 114.67(15) . . ?
C9 P1 C25 107.04(16) . . ?
C31 P1 C25 109.40(15) . . ?
C9 P1 Ge1 94.37(11) . . ?
C31 P1 Ge1 115.82(12) . . ?
C25 P1 Ge1 114.60(11) . . ?
C43 P2 C20 109.20(16) . . ?
C43 P2 C37 105.55(15) . . ?
C20 P2 C37 99.73(15) . . ?
C14 C2 C21 119.2(3) . . ?
C14 C2 Ge1 119.0(3) . . ?
C21 C2 Ge1 120.5(2) . . ?
C4 C5 C11 118.5(3) . . ?
C4 C5 C12 133.1(3) . . ?
C11 C5 C12 108.3(3) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C1 C3 C4 122.5(3) . . ?
C1 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C7 C6 C11 118.5(3) . . ?
C7 C6 C13 133.0(3) . . ?
C11 C6 C13 108.5(3) . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 119.2(3) . . ?
C8 C9 P1 124.9(3) . . ?
C10 C9 P1 115.8(2) . . ?
C11 C10 C1 118.1(3) . . ?
C11 C10 C9 116.7(3) . . ?
C1 C10 C9 125.2(3) . . ?
C10 C11 C6 123.8(3) . . ?
C10 C11 C5 123.1(3) . . ?
C6 C11 C5 113.0(3) . . ?
C5 C12 C13 105.0(3) . . ?
C5 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C5 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
C2 C14 C15 123.5(3) . . ?
C2 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C6 C13 C12 105.1(3) . . ?
C6 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C6 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C16 C15 C14 118.1(3) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C22 119.4(3) . . ?
C15 C16 C23 132.0(4) . . ?
C22 C16 C23 108.6(3) . . ?
C18 C17 C22 119.2(3) . . ?
C18 C17 C24 132.4(3) . . ?
C22 C17 C24 108.3(3) . . ?
C20 C19 C18 122.7(3) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 P2 123.5(3) . . ?
C21 C20 P2 116.0(2) . . ?
C22 C21 C2 115.7(3) . . ?
C22 C21 C20 115.8(3) . . ?
C2 C21 C20 128.4(3) . . ?
C21 C22 C17 123.7(3) . . ?
C21 C22 C16 123.9(3) . . ?
C17 C22 C16 112.5(3) . . ?
C16 C23 C24 105.0(3) . . ?
C16 C23 H23A 110.7 . . ?
C24 C23 H23A 110.7 . . ?
C16 C23 H23B 110.7 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C17 C24 C23 105.2(3) . . ?
C17 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C17 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C30 C25 C26 120.4(3) . . ?
C30 C25 P1 120.9(3) . . ?
C26 C25 P1 118.7(3) . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.2(4) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.5(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 119.0(4) . . ?
C25 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C1S C2S C3S 102.5(4) . . ?
C1S C2S H2SA 111.3 . . ?
C3S C2S H2SA 111.3 . . ?
C1S C2S H2SB 111.3 . . ?
C3S C2S H2SB 111.3 . . ?
H2SA C2S H2SB 109.2 . . ?
C36 C31 C32 120.8(3) . . ?
C36 C31 P1 117.8(3) . . ?
C32 C31 P1 121.4(3) . . ?
C33 C32 C31 118.9(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C36 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 119.3(3) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C42 118.9(3) . . ?
C38 C37 P2 124.2(3) . . ?
C42 C37 P2 116.8(3) . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 121.0(4) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 119.3(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C4S C3S C2S 102.1(4) . . ?
C4S C3S H3SA 111.4 . . ?
C2S C3S H3SA 111.4 . . ?
C4S C3S H3SB 111.4 . . ?
C2S C3S H3SB 111.4 . . ?
H3SA C3S H3SB 109.2 . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C48 C43 C44 118.7(3) . . ?
C48 C43 P2 124.1(3) . . ?
C44 C43 P2 116.8(2) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.1(4) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.5(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C4S O1S C1S 108.5(4) . . ?
O1S C1S C2S 106.3(4) . . ?
O1S C1S H1SA 110.5 . . ?
C2S C1S H1SA 110.5 . . ?
O1S C1S H1SB 110.5 . . ?
C2S C1S H1SB 110.5 . . ?
H1SA C1S H1SB 108.7 . . ?
C47 C48 C43 119.9(4) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
F3 C49 F2 107.3(3) . . ?
F3 C49 F1 107.3(4) . . ?
F2 C49 F1 107.3(4) . . ?
F3 C49 S1 111.2(3) . . ?
F2 C49 S1 111.3(3) . . ?
F1 C49 S1 112.2(3) . . ?
O1S C4S C3S 107.8(4) . . ?
O1S C4S H4SA 110.1 . . ?
C3S C4S H4SA 110.1 . . ?
O1S C4S H4SB 110.1 . . ?
C3S C4S H4SB 110.1 . . ?
H4SA C4S H4SB 108.5 . . ?

_refine_diff_density_max         2.360
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_BA_146T
_database_code_depnum_ccdc_archive 'CCDC 2223781'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_BA_146T             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: This could be due to the poor quality X-ray diffraction data 
from very tiny single crystals.
;
_vrf_PLAT341_BA_146T             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0156 Ang.
RESPONSE: This could be due to the poor quality X-ray diffraction data. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H45 Ge P2, C F3 S O3, 4(C4 H8 O1)'
_chemical_formula_sum            'C53 H77 F3 Ge O7 P2 S'
_chemical_formula_weight         1049.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

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

_cell_length_a                   13.481(3)
_cell_length_b                   9.414(2)
_cell_length_c                   21.087(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.178(7)
_cell_angle_gamma                90
_cell_volume                     2660.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8910
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      28.34

_exptl_crystal_description       tiny-block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.735
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            74267
_diffrn_reflns_av_unetI/netI     0.1412
_diffrn_reflns_av_R_equivalents  0.1814
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         28.577
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             12086
_reflns_number_gt                7599
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_max     0.796
_reflns_Friedel_fraction_full    0.944

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0982P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2315 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.160(7)
_chemical_absolute_configuration .
_refine_ls_number_reflns         12086
_refine_ls_number_parameters     574
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 -0.00991(5) 0.49221(6) 0.41900(3) 0.02327(16) Uani 1 1 d D . . . .
H1 H -0.017(7) 0.656(3) 0.420(5) 0.043(19) Uiso 1 1 d D . . . .
P1 P 0.13454(14) 0.50532(17) 0.35036(8) 0.0231(4) Uani 1 1 d . . . . .
P2 P -0.15912(14) 0.49340(17) 0.49151(8) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.2253(6) 0.5214(9) 0.4190(3) 0.0295(16) Uani 1 1 d . . . . .
C2 C 0.3213(5) 0.5766(9) 0.4201(3) 0.0350(17) Uani 1 1 d . . . . .
H2 H 0.3405 0.6205 0.3827 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3910(6) 0.5692(11) 0.4751(3) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.4555 0.6097 0.4751 0.053 Uiso 1 1 calc R U . . .
C4 C 0.3638(6) 0.5019(9) 0.5292(4) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.2664(5) 0.4527(9) 0.5290(3) 0.0334(16) Uani 1 1 d . . . . .
C6 C 0.1920(5) 0.4660(9) 0.4763(3) 0.0271(14) Uani 1 1 d . . . . .
C7 C 0.0932(5) 0.4278(7) 0.4858(3) 0.0251(13) Uani 1 1 d . . . . .
C8 C 0.0759(5) 0.3730(9) 0.5441(3) 0.0315(15) Uani 1 1 d . . . . .
H8 H 0.0095 0.3481 0.5506 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1520(6) 0.3518(9) 0.5950(3) 0.0375(17) Uani 1 1 d . . . . .
H9 H 0.1373 0.3098 0.6339 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2466(5) 0.3929(9) 0.5869(3) 0.0365(17) Uani 1 1 d . . . . .
C11 C 0.3439(6) 0.3920(11) 0.6312(3) 0.047(2) Uani 1 1 d . . . . .
H11A H 0.3665 0.2935 0.6407 0.056 Uiso 1 1 calc R U . . .
H11B H 0.3354 0.4410 0.6718 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4194(6) 0.4720(13) 0.5942(4) 0.061(3) Uani 1 1 d . . . . .
H12A H 0.4408 0.5616 0.6161 0.073 Uiso 1 1 calc R U . . .
H12B H 0.4791 0.4127 0.5902 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1750(5) 0.3451(8) 0.3094(3) 0.0314(15) Uani 1 1 d . . . . .
H13 H 0.1271 0.3304 0.2704 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1705(7) 0.2151(10) 0.3505(4) 0.0468(19) Uani 1 1 d . . . . .
H14A H 0.1813 0.1301 0.3253 0.070 Uiso 1 1 calc R U . . .
H14B H 0.1049 0.2096 0.3664 0.070 Uiso 1 1 calc R U . . .
H14C H 0.2224 0.2210 0.3867 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2791(6) 0.3650(11) 0.2876(4) 0.046(2) Uani 1 1 d . . . . .
H15A H 0.2801 0.4519 0.2621 0.069 Uiso 1 1 calc R U . . .
H15B H 0.2951 0.2833 0.2618 0.069 Uiso 1 1 calc R U . . .
H15C H 0.3286 0.3725 0.3250 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1478(6) 0.6570(9) 0.2982(3) 0.0325(16) Uani 1 1 d . . . . .
H16 H 0.2173 0.6572 0.2858 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1298(8) 0.7962(9) 0.3297(5) 0.051(2) Uani 1 1 d . . . . .
H17A H 0.0589 0.8049 0.3355 0.077 Uiso 1 1 calc R U . . .
H17B H 0.1493 0.8743 0.3029 0.077 Uiso 1 1 calc R U . . .
H17C H 0.1696 0.8004 0.3714 0.077 Uiso 1 1 calc R U . . .
C18 C 0.0750(8) 0.6395(11) 0.2373(4) 0.055(2) Uani 1 1 d . . . . .
H18A H 0.0764 0.5409 0.2225 0.082 Uiso 1 1 calc R U . . .
H18B H 0.0949 0.7028 0.2040 0.082 Uiso 1 1 calc R U . . .
H18C H 0.0073 0.6636 0.2465 0.082 Uiso 1 1 calc R U . . .
C19 C -0.1126(5) 0.4103(7) 0.3573(3) 0.0237(13) Uani 1 1 d . . . . .
C20 C -0.0940(5) 0.3505(8) 0.3007(3) 0.0319(15) Uani 1 1 d . . . . .
H20 H -0.0268 0.3289 0.2947 0.038 Uiso 1 1 calc R U . . .
C21 C -0.1700(6) 0.3183(9) 0.2499(3) 0.0366(17) Uani 1 1 d . . . . .
H21 H -0.1535 0.2736 0.2121 0.044 Uiso 1 1 calc R U . . .
C22 C -0.2655(5) 0.3527(8) 0.2567(3) 0.0324(15) Uani 1 1 d . . . . .
C23 C -0.2859(5) 0.4148(7) 0.3146(3) 0.0235(12) Uani 1 1 d . . . . .
C24 C -0.2142(5) 0.4415(7) 0.3662(3) 0.0244(13) Uani 1 1 d . . . . .
C25 C -0.2485(6) 0.4997(8) 0.4216(3) 0.0306(18) Uani 1 1 d . . . . .
C26 C -0.3473(6) 0.5387(11) 0.4199(3) 0.0435(19) Uani 1 1 d . . . . .
H26 H -0.3694 0.5813 0.4567 0.052 Uiso 1 1 calc R U . . .
C27 C -0.4170(6) 0.5181(11) 0.3656(4) 0.048(2) Uani 1 1 d . . . . .
H27 H -0.4841 0.5492 0.3657 0.057 Uiso 1 1 calc R U . . .
C28 C -0.3874(5) 0.4544(10) 0.3142(3) 0.0354(16) Uani 1 1 d . . . . .
C29 C -0.4413(6) 0.4117(11) 0.2503(3) 0.048(2) Uani 1 1 d . . . . .
H29A H -0.4693 0.4963 0.2269 0.058 Uiso 1 1 calc R U . . .
H29B H -0.4965 0.3453 0.2562 0.058 Uiso 1 1 calc R U . . .
C30 C -0.3628(5) 0.3390(9) 0.2133(3) 0.0385(17) Uani 1 1 d . . . . .
H30A H -0.3799 0.2379 0.2051 0.046 Uiso 1 1 calc R U . . .
H30B H -0.3579 0.3872 0.1720 0.046 Uiso 1 1 calc R U . . .
C31 C -0.1817(6) 0.6447(10) 0.5431(3) 0.0384(18) Uani 1 1 d . . . . .
H31 H -0.2531 0.6417 0.5519 0.046 Uiso 1 1 calc R U . . .
C32 C -0.1640(9) 0.7863(11) 0.5082(4) 0.057(2) Uani 1 1 d . . . . .
H32A H -0.0944 0.7913 0.4990 0.086 Uiso 1 1 calc R U . . .
H32B H -0.1785 0.8664 0.5354 0.086 Uiso 1 1 calc R U . . .
H32C H -0.2081 0.7904 0.4681 0.086 Uiso 1 1 calc R U . . .
C33 C -0.1169(7) 0.6335(10) 0.6060(3) 0.045(2) Uani 1 1 d . . . . .
H33A H -0.1334 0.5462 0.6279 0.068 Uiso 1 1 calc R U . . .
H33B H -0.1288 0.7157 0.6326 0.068 Uiso 1 1 calc R U . . .
H33C H -0.0466 0.6313 0.5982 0.068 Uiso 1 1 calc R U . . .
C34 C -0.1965(6) 0.3347(9) 0.5358(3) 0.0366(17) Uani 1 1 d . . . . .
H34 H -0.1503 0.3283 0.5761 0.044 Uiso 1 1 calc R U . . .
C35 C -0.3021(7) 0.3418(12) 0.5545(4) 0.052(2) Uani 1 1 d . . . . .
H35A H -0.3494 0.3490 0.5159 0.079 Uiso 1 1 calc R U . . .
H35B H -0.3088 0.4252 0.5815 0.079 Uiso 1 1 calc R U . . .
H35C H -0.3162 0.2557 0.5780 0.079 Uiso 1 1 calc R U . . .
C36 C -0.1787(8) 0.2018(9) 0.4957(4) 0.051(2) Uani 1 1 d . . . . .
H36A H -0.1845 0.1164 0.5217 0.076 Uiso 1 1 calc R U . . .
H36B H -0.1118 0.2061 0.4817 0.076 Uiso 1 1 calc R U . . .
H36C H -0.2287 0.1984 0.4584 0.076 Uiso 1 1 calc R U . . .
S1 S -0.10249(18) 0.2372(2) 0.71816(10) 0.0421(4) Uani 1 1 d . . . . .
F1 F -0.0461(10) -0.0275(9) 0.7286(5) 0.121(4) Uani 1 1 d . . . . .
F2 F -0.1989(9) 0.0087(9) 0.7390(5) 0.123(4) Uani 1 1 d . . . . .
F3 F -0.1429(8) 0.0158(8) 0.6468(4) 0.110(3) Uani 1 1 d . . . . .
O1 O -0.1944(6) 0.2959(9) 0.6913(3) 0.076(2) Uani 1 1 d . . . . .
O2 O -0.0846(5) 0.2531(7) 0.7857(3) 0.0607(16) Uani 1 1 d . . . . .
O3 O -0.0220(6) 0.2658(10) 0.6815(4) 0.083(2) Uani 1 1 d . . . . .
C37 C -0.1221(10) 0.0492(13) 0.7073(5) 0.073(3) Uani 1 1 d . . . . .
O4 O 0.0307(5) 0.2095(9) 0.1772(3) 0.0685(19) Uani 1 1 d . . . . .
C38 C 0.018(2) 0.074(4) 0.1853(15) 0.076(2) Uani 0.5 1 d . U P A 1
H38A H -0.0537 0.0532 0.1837 0.091 Uiso 0.5 1 calc R U P A 1
H38B H 0.0504 0.0463 0.2279 0.091 Uiso 0.5 1 calc R U P A 1
C39 C 0.063(2) -0.014(3) 0.1346(14) 0.076(2) Uani 0.5 1 d . U P A 1
H39A H 0.1071 -0.0893 0.1542 0.091 Uiso 0.5 1 calc R U P A 1
H39B H 0.0099 -0.0576 0.1047 0.091 Uiso 0.5 1 calc R U P A 1
C40 C 0.1185(19) 0.090(3) 0.1027(12) 0.076(2) Uani 0.5 1 d . U P A 1
H40A H 0.0986 0.0858 0.0561 0.091 Uiso 0.5 1 calc R U P A 1
H40B H 0.1907 0.0688 0.1105 0.091 Uiso 0.5 1 calc R U P A 1
C41 C 0.098(2) 0.230(4) 0.1270(13) 0.076(2) Uani 0.5 1 d . U P A 1
H41A H 0.0658 0.2910 0.0923 0.091 Uiso 0.5 1 calc R U P A 1
H41B H 0.1609 0.2766 0.1450 0.091 Uiso 0.5 1 calc R U P A 1
C38' C -0.007(2) 0.057(4) 0.1759(15) 0.076(2) Uani 0.5 1 d . U P A 2
H38C H -0.0793 0.0564 0.1789 0.091 Uiso 0.5 1 calc R U P A 2
H38D H 0.0267 0.0049 0.2130 0.091 Uiso 0.5 1 calc R U P A 2
C39' C 0.016(2) -0.014(3) 0.1142(15) 0.076(2) Uani 0.5 1 d . U P A 2
H39C H -0.0454 -0.0395 0.0862 0.091 Uiso 0.5 1 calc R U P A 2
H39D H 0.0590 -0.0992 0.1218 0.091 Uiso 0.5 1 calc R U P A 2
C40' C 0.0787(19) 0.129(3) 0.0855(11) 0.076(2) Uani 0.5 1 d . U P A 2
H40C H 0.1354 0.0958 0.0633 0.091 Uiso 0.5 1 calc R U P A 2
H40D H 0.0332 0.1852 0.0552 0.091 Uiso 0.5 1 calc R U P A 2
C41' C 0.115(2) 0.217(4) 0.1426(12) 0.076(2) Uani 0.5 1 d . U P A 2
H41C H 0.1753 0.1755 0.1667 0.091 Uiso 0.5 1 calc R U P A 2
H41D H 0.1298 0.3163 0.1305 0.091 Uiso 0.5 1 calc R U P A 2
O5 O -0.1368(11) 0.9564(18) 0.3385(8) 0.149(4) Uani 1 1 d D . . . .
C43 C -0.2398(15) 0.794(2) 0.2737(11) 0.145(7) Uani 1 1 d D U . . .
H43A H -0.2670 0.7166 0.2984 0.174 Uiso 1 1 calc R U . . .
H43B H -0.2431 0.7658 0.2283 0.174 Uiso 1 1 calc R U . . .
C42 C -0.1356(14) 0.832(2) 0.3000(10) 0.141(7) Uani 1 1 d D U . . .
H42A H -0.1057 0.7517 0.3260 0.169 Uiso 1 1 calc R U . . .
H42B H -0.0945 0.8484 0.2646 0.169 Uiso 1 1 calc R U . . .
C44 C -0.295(2) 0.933(3) 0.2814(13) 0.199(11) Uani 1 1 d D U . . .
H44A H -0.2867 0.9996 0.2462 0.239 Uiso 1 1 calc R U . . .
H44B H -0.3670 0.9165 0.2842 0.239 Uiso 1 1 calc R U . . .
C45 C -0.2432(14) 0.982(2) 0.3424(11) 0.149(4) Uani 1 1 d D U . . .
H45A H -0.2558 1.0847 0.3485 0.178 Uiso 1 1 calc R U . . .
H45B H -0.2664 0.9290 0.3785 0.178 Uiso 1 1 calc R U . . .
O6 O 0.3807(12) 0.079(2) 0.4629(8) 0.162(5) Uani 1 1 d . . . . .
C46 C 0.4557(19) 0.182(3) 0.4495(12) 0.162(5) Uani 1 1 d . U . . .
H46A H 0.4961 0.2096 0.4897 0.195 Uiso 1 1 calc R U . . .
H46B H 0.4227 0.2689 0.4308 0.195 Uiso 1 1 calc R U . . .
C47 C 0.5207(17) 0.123(3) 0.4052(12) 0.156(8) Uani 1 1 d . U . . .
H47A H 0.5908 0.1515 0.4171 0.188 Uiso 1 1 calc R U . . .
H47B H 0.4997 0.1547 0.3610 0.188 Uiso 1 1 calc R U . . .
C48 C 0.5091(15) -0.037(2) 0.4110(12) 0.133(6) Uani 1 1 d . U . . .
H48A H 0.5193 -0.0864 0.3708 0.159 Uiso 1 1 calc R U . . .
H48B H 0.5550 -0.0764 0.4464 0.159 Uiso 1 1 calc R U . . .
C49 C 0.4050(18) -0.044(3) 0.4245(12) 0.152(8) Uani 1 1 d . U . . .
H49A H 0.3937 -0.1324 0.4478 0.183 Uiso 1 1 calc R U . . .
H49B H 0.3606 -0.0444 0.3839 0.183 Uiso 1 1 calc R U . . .
O7 O -0.2797(16) 0.075(3) 0.1174(10) 0.204(5) Uani 1 1 d D . . . .
C50 C -0.245(2) 0.172(3) 0.0732(14) 0.204(5) Uani 1 1 d D U . . .
H50A H -0.1861 0.1345 0.0540 0.245 Uiso 1 1 calc R U . . .
H50B H -0.2288 0.2660 0.0925 0.245 Uiso 1 1 calc R U . . .
C51 C -0.336(2) 0.176(3) 0.0265(15) 0.204(5) Uani 1 1 d D U . . .
H51A H -0.3190 0.2122 -0.0152 0.245 Uiso 1 1 calc R U . . .
H51B H -0.3865 0.2394 0.0420 0.245 Uiso 1 1 calc R U . . .
C52 C -0.375(3) 0.024(3) 0.0196(15) 0.204(5) Uani 1 1 d D U . . .
H52A H -0.4409 0.0158 -0.0060 0.245 Uiso 1 1 calc R U . . .
H52B H -0.3268 -0.0447 0.0052 0.245 Uiso 1 1 calc R U . . .
C53 C -0.381(2) 0.023(3) 0.0914(14) 0.204(5) Uani 1 1 d D U . . .
H53A H -0.4338 0.0873 0.1032 0.245 Uiso 1 1 calc R U . . .
H53B H -0.3930 -0.0739 0.1069 0.245 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 C19 1.953(6) . ?
Ge1 C7 1.965(6) . ?
Ge1 P1 2.551(2) . ?
Ge1 P2 2.654(2) . ?
Ge1 H1 1.54(3) . ?
P1 C1 1.799(8) . ?
P1 C16 1.824(8) . ?
P1 C13 1.850(7) . ?
P2 C25 1.801(8) . ?
P2 C31 1.837(8) . ?
P2 C34 1.860(8) . ?
C1 C2 1.393(11) . ?
C1 C6 1.431(10) . ?
C2 C3 1.414(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(11) . ?
C4 C12 1.517(11) . ?
C5 C10 1.396(10) . ?
C5 C6 1.419(8) . ?
C6 C7 1.414(10) . ?
C7 C8 1.378(9) . ?
C8 C9 1.416(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.526(9) . ?
C11 C12 1.543(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(12) . ?
C13 C15 1.534(11) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.501(12) . ?
C16 C18 1.539(10) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.368(9) . ?
C19 C24 1.433(9) . ?
C20 C21 1.432(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.350(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(9) . ?
C22 C30 1.523(9) . ?
C23 C24 1.398(8) . ?
C23 C28 1.418(10) . ?
C24 C25 1.413(10) . ?
C25 C26 1.378(11) . ?
C26 C27 1.414(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.338(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.515(10) . ?
C29 C30 1.541(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.511(10) . ?
C31 C32 1.553(14) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.519(13) . ?
C34 C36 1.542(13) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S1 O1 1.417(7) . ?
S1 O3 1.424(7) . ?
S1 O2 1.427(5) . ?
S1 C37 1.800(12) . ?
F1 C37 1.293(17) . ?
F2 C37 1.345(15) . ?
F3 C37 1.315(13) . ?
O4 C38 1.30(3) . ?
O4 C41' 1.42(3) . ?
O4 C41 1.48(3) . ?
O4 C38' 1.52(3) . ?
C38 C39 1.52(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.44(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.46(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C38' C39' 1.53(4) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' C40' 1.74(4) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' C41' 1.50(4) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
O5 C42 1.429(18) . ?
O5 C45 1.467(16) . ?
C43 C42 1.496(16) . ?
C43 C44 1.517(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C44 C45 1.474(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
O6 C46 1.45(3) . ?
O6 C49 1.47(3) . ?
C46 C47 1.46(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.52(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.46(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
O7 C50 1.42(2) . ?
O7 C53 1.49(2) . ?
C50 C51 1.49(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.53(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.52(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
C19 Ge1 C7 138.7(2) . . ?
C19 Ge1 P1 99.83(19) . . ?
C7 Ge1 P1 84.1(2) . . ?
C19 Ge1 P2 81.87(19) . . ?
C7 Ge1 P2 96.3(2) . . ?
P1 Ge1 P2 176.93(5) . . ?
C19 Ge1 H1 112(4) . . ?
C7 Ge1 H1 110(4) . . ?
P1 Ge1 H1 91(4) . . ?
P2 Ge1 H1 86(4) . . ?
C1 P1 C16 108.5(4) . . ?
C1 P1 C13 103.6(4) . . ?
C16 P1 C13 107.7(4) . . ?
C1 P1 Ge1 92.4(3) . . ?
C16 P1 Ge1 120.7(3) . . ?
C13 P1 Ge1 120.5(3) . . ?
C25 P2 C31 108.7(4) . . ?
C25 P2 C34 104.1(4) . . ?
C31 P2 C34 104.8(4) . . ?
C25 P2 Ge1 90.6(3) . . ?
C31 P2 Ge1 121.9(3) . . ?
C34 P2 Ge1 123.3(3) . . ?
C2 C1 C6 119.9(6) . . ?
C2 C1 P1 126.5(5) . . ?
C6 C1 P1 113.6(5) . . ?
C1 C2 C3 121.9(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 119.1(7) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.8(7) . . ?
C3 C4 C12 132.8(8) . . ?
C5 C4 C12 108.4(7) . . ?
C4 C5 C10 113.6(6) . . ?
C4 C5 C6 124.1(7) . . ?
C10 C5 C6 122.3(7) . . ?
C7 C6 C5 117.7(6) . . ?
C7 C6 C1 126.7(6) . . ?
C5 C6 C1 115.7(6) . . ?
C8 C7 C6 118.3(6) . . ?
C8 C7 Ge1 125.5(5) . . ?
C6 C7 Ge1 115.2(5) . . ?
C7 C8 C9 123.4(7) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
C10 C9 C8 118.5(6) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C9 C10 C5 119.6(6) . . ?
C9 C10 C11 132.6(6) . . ?
C5 C10 C11 107.8(6) . . ?
C10 C11 C12 105.0(6) . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.8 . . ?
C4 C12 C11 105.0(6) . . ?
C4 C12 H12A 110.8 . . ?
C11 C12 H12A 110.8 . . ?
C4 C12 H12B 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
C14 C13 C15 111.6(7) . . ?
C14 C13 P1 111.2(5) . . ?
C15 C13 P1 111.4(6) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
P1 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.2(7) . . ?
C17 C16 P1 112.7(6) . . ?
C18 C16 P1 108.9(6) . . ?
C17 C16 H16 108.3 . . ?
C18 C16 H16 108.3 . . ?
P1 C16 H16 108.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 117.8(6) . . ?
C20 C19 Ge1 124.1(5) . . ?
C24 C19 Ge1 116.8(4) . . ?
C19 C20 C21 123.8(6) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C22 C21 C20 118.9(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 118.0(5) . . ?
C21 C22 C30 133.3(6) . . ?
C23 C22 C30 108.7(6) . . ?
C24 C23 C22 124.5(6) . . ?
C24 C23 C28 123.0(6) . . ?
C22 C23 C28 112.5(5) . . ?
C23 C24 C25 116.9(6) . . ?
C23 C24 C19 116.9(5) . . ?
C25 C24 C19 126.2(6) . . ?
C26 C25 C24 118.9(7) . . ?
C26 C25 P2 126.1(6) . . ?
C24 C25 P2 114.5(5) . . ?
C25 C26 C27 122.8(7) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C28 C27 C26 119.2(7) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C23 119.0(6) . . ?
C27 C28 C29 133.2(7) . . ?
C23 C28 C29 107.8(6) . . ?
C28 C29 C30 106.2(6) . . ?
C28 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
C28 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C22 C30 C29 104.6(5) . . ?
C22 C30 H30A 110.8 . . ?
C29 C30 H30A 110.8 . . ?
C22 C30 H30B 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.9 . . ?
C33 C31 C32 111.9(8) . . ?
C33 C31 P2 110.4(6) . . ?
C32 C31 P2 110.0(6) . . ?
C33 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
P2 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 112.5(7) . . ?
C35 C34 P2 114.0(6) . . ?
C36 C34 P2 108.1(5) . . ?
C35 C34 H34 107.3 . . ?
C36 C34 H34 107.3 . . ?
P2 C34 H34 107.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O1 S1 O3 113.1(5) . . ?
O1 S1 O2 113.9(4) . . ?
O3 S1 O2 117.7(4) . . ?
O1 S1 C37 102.9(6) . . ?
O3 S1 C37 103.1(5) . . ?
O2 S1 C37 103.7(5) . . ?
F1 C37 F3 106.3(11) . . ?
F1 C37 F2 107.0(11) . . ?
F3 C37 F2 108.6(10) . . ?
F1 C37 S1 113.9(9) . . ?
F3 C37 S1 111.8(8) . . ?
F2 C37 S1 109.0(9) . . ?
C38 O4 C41 109(2) . . ?
C41' O4 C38' 108.8(19) . . ?
O4 C38 C39 112(2) . . ?
O4 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
O4 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 103(2) . . ?
C40 C39 H39A 111.2 . . ?
C38 C39 H39A 111.2 . . ?
C40 C39 H39B 111.2 . . ?
C38 C39 H39B 111.2 . . ?
H39A C39 H39B 109.1 . . ?
C39 C40 C41 109(2) . . ?
C39 C40 H40A 109.9 . . ?
C41 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
C41 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
C40 C41 O4 107(2) . . ?
C40 C41 H41A 110.4 . . ?
O4 C41 H41A 110.4 . . ?
C40 C41 H41B 110.4 . . ?
O4 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O4 C38' C39' 110(2) . . ?
O4 C38' H38C 109.7 . . ?
C39' C38' H38C 109.7 . . ?
O4 C38' H38D 109.7 . . ?
C39' C38' H38D 109.7 . . ?
H38C C38' H38D 108.2 . . ?
C38' C39' C40' 96(2) . . ?
C38' C39' H39C 112.6 . . ?
C40' C39' H39C 112.6 . . ?
C38' C39' H39D 112.6 . . ?
C40' C39' H39D 112.6 . . ?
H39C C39' H39D 110.1 . . ?
C41' C40' C39' 106(2) . . ?
C41' C40' H40C 110.4 . . ?
C39' C40' H40C 110.4 . . ?
C41' C40' H40D 110.4 . . ?
C39' C40' H40D 110.4 . . ?
H40C C40' H40D 108.6 . . ?
O4 C41' C40' 100(2) . . ?
O4 C41' H41C 111.8 . . ?
C40' C41' H41C 111.8 . . ?
O4 C41' H41D 111.8 . . ?
C40' C41' H41D 111.8 . . ?
H41C C41' H41D 109.5 . . ?
C42 O5 C45 103.8(15) . . ?
C42 C43 C44 102.2(18) . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
C44 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
O5 C42 C43 109.7(16) . . ?
O5 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
O5 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C45 C44 C43 100.0(19) . . ?
C45 C44 H44A 111.8 . . ?
C43 C44 H44A 111.8 . . ?
C45 C44 H44B 111.8 . . ?
C43 C44 H44B 111.8 . . ?
H44A C44 H44B 109.5 . . ?
O5 C45 C44 105.8(18) . . ?
O5 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
O5 C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
C46 O6 C49 102.6(18) . . ?
O6 C46 C47 110(2) . . ?
O6 C46 H46A 109.6 . . ?
C47 C46 H46A 109.6 . . ?
O6 C46 H46B 109.6 . . ?
C47 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 104.8(19) . . ?
C46 C47 H47A 110.8 . . ?
C48 C47 H47A 110.8 . . ?
C46 C47 H47B 110.8 . . ?
C48 C47 H47B 110.8 . . ?
H47A C47 H47B 108.9 . . ?
C49 C48 C47 99.7(18) . . ?
C49 C48 H48A 111.8 . . ?
C47 C48 H48A 111.8 . . ?
C49 C48 H48B 111.8 . . ?
C47 C48 H48B 111.8 . . ?
H48A C48 H48B 109.6 . . ?
C48 C49 O6 110(2) . . ?
C48 C49 H49A 109.6 . . ?
O6 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
O6 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C50 O7 C53 109(2) . . ?
O7 C50 C51 98(2) . . ?
O7 C50 H50A 112.1 . . ?
C51 C50 H50A 112.1 . . ?
O7 C50 H50B 112.1 . . ?
C51 C50 H50B 112.1 . . ?
H50A C50 H50B 109.7 . . ?
C50 C51 C52 107(3) . . ?
C50 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.6 . . ?
C53 C52 C51 88(2) . . ?
C53 C52 H52A 114.0 . . ?
C51 C52 H52A 114.0 . . ?
C53 C52 H52B 114.0 . . ?
C51 C52 H52B 114.0 . . ?
H52A C52 H52B 111.2 . . ?
O7 C53 C52 103(2) . . ?
O7 C53 H53A 111.2 . . ?
C52 C53 H53A 111.2 . . ?
O7 C53 H53B 111.2 . . ?
C52 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?

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
C16 P1 C1 C2 -35.2(9) . . . . ?
C13 P1 C1 C2 79.0(8) . . . . ?
Ge1 P1 C1 C2 -158.8(7) . . . . ?
C16 P1 C1 C6 146.8(6) . . . . ?
C13 P1 C1 C6 -98.9(6) . . . . ?
Ge1 P1 C1 C6 23.3(6) . . . . ?
C6 C1 C2 C3 5.4(12) . . . . ?
P1 C1 C2 C3 -172.4(7) . . . . ?
C1 C2 C3 C4 1.6(13) . . . . ?
C2 C3 C4 C5 -4.5(13) . . . . ?
C2 C3 C4 C12 178.2(9) . . . . ?
C3 C4 C5 C10 -177.2(8) . . . . ?
C12 C4 C5 C10 0.7(10) . . . . ?
C3 C4 C5 C6 0.5(13) . . . . ?
C12 C4 C5 C6 178.4(8) . . . . ?
C4 C5 C6 C7 -172.0(7) . . . . ?
C10 C5 C6 C7 5.5(12) . . . . ?
C4 C5 C6 C1 6.3(12) . . . . ?
C10 C5 C6 C1 -176.2(8) . . . . ?
C2 C1 C6 C7 169.1(8) . . . . ?
P1 C1 C6 C7 -12.8(10) . . . . ?
C2 C1 C6 C5 -9.0(11) . . . . ?
P1 C1 C6 C5 169.1(6) . . . . ?
C5 C6 C7 C8 -3.4(10) . . . . ?
C1 C6 C7 C8 178.5(8) . . . . ?
C5 C6 C7 Ge1 165.5(6) . . . . ?
C1 C6 C7 Ge1 -12.6(10) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
Ge1 C7 C8 C9 -168.2(6) . . . . ?
C7 C8 C9 C10 2.7(12) . . . . ?
C8 C9 C10 C5 -0.8(12) . . . . ?
C8 C9 C10 C11 177.1(9) . . . . ?
C4 C5 C10 C9 174.4(8) . . . . ?
C6 C5 C10 C9 -3.4(13) . . . . ?
C4 C5 C10 C11 -4.0(10) . . . . ?
C6 C5 C10 C11 178.3(8) . . . . ?
C9 C10 C11 C12 -172.6(9) . . . . ?
C5 C10 C11 C12 5.5(10) . . . . ?
C3 C4 C12 C11 -179.7(10) . . . . ?
C5 C4 C12 C11 2.8(10) . . . . ?
C10 C11 C12 C4 -4.9(10) . . . . ?
C1 P1 C13 C14 62.8(6) . . . . ?
C16 P1 C13 C14 177.6(5) . . . . ?
Ge1 P1 C13 C14 -38.3(6) . . . . ?
C1 P1 C13 C15 -62.4(6) . . . . ?
C16 P1 C13 C15 52.5(6) . . . . ?
Ge1 P1 C13 C15 -163.5(5) . . . . ?
C1 P1 C16 C17 -61.0(7) . . . . ?
C13 P1 C16 C17 -172.5(6) . . . . ?
Ge1 P1 C16 C17 43.5(7) . . . . ?
C1 P1 C16 C18 176.5(6) . . . . ?
C13 P1 C16 C18 64.9(7) . . . . ?
Ge1 P1 C16 C18 -79.1(6) . . . . ?
C24 C19 C20 C21 0.5(11) . . . . ?
Ge1 C19 C20 C21 -166.1(6) . . . . ?
C19 C20 C21 C22 2.3(12) . . . . ?
C20 C21 C22 C23 -1.9(11) . . . . ?
C20 C21 C22 C30 178.0(8) . . . . ?
C21 C22 C23 C24 -1.1(11) . . . . ?
C30 C22 C23 C24 179.0(6) . . . . ?
C21 C22 C23 C28 176.1(7) . . . . ?
C30 C22 C23 C28 -3.9(9) . . . . ?
C22 C23 C24 C25 -177.7(7) . . . . ?
C28 C23 C24 C25 5.5(10) . . . . ?
C22 C23 C24 C19 3.7(10) . . . . ?
C28 C23 C24 C19 -173.1(7) . . . . ?
C20 C19 C24 C23 -3.3(9) . . . . ?
Ge1 C19 C24 C23 164.3(5) . . . . ?
C20 C19 C24 C25 178.3(7) . . . . ?
Ge1 C19 C24 C25 -14.1(9) . . . . ?
C23 C24 C25 C26 -5.9(11) . . . . ?
C19 C24 C25 C26 172.5(8) . . . . ?
C23 C24 C25 P2 166.4(5) . . . . ?
C19 C24 C25 P2 -15.2(10) . . . . ?
C31 P2 C25 C26 -38.3(9) . . . . ?
C34 P2 C25 C26 73.0(8) . . . . ?
Ge1 P2 C25 C26 -162.4(8) . . . . ?
C31 P2 C25 C24 150.1(6) . . . . ?
C34 P2 C25 C24 -98.7(6) . . . . ?
Ge1 P2 C25 C24 26.0(6) . . . . ?
C24 C25 C26 C27 2.4(14) . . . . ?
P2 C25 C26 C27 -168.9(8) . . . . ?
C25 C26 C27 C28 2.0(16) . . . . ?
C26 C27 C28 C23 -2.6(14) . . . . ?
C26 C27 C28 C29 177.6(10) . . . . ?
C24 C23 C28 C27 -1.2(12) . . . . ?
C22 C23 C28 C27 -178.3(8) . . . . ?
C24 C23 C28 C29 178.6(7) . . . . ?
C22 C23 C28 C29 1.5(9) . . . . ?
C27 C28 C29 C30 -178.7(10) . . . . ?
C23 C28 C29 C30 1.5(9) . . . . ?
C21 C22 C30 C29 -175.4(9) . . . . ?
C23 C22 C30 C29 4.6(9) . . . . ?
C28 C29 C30 C22 -3.6(9) . . . . ?
C25 P2 C31 C33 172.9(6) . . . . ?
C34 P2 C31 C33 62.1(7) . . . . ?
Ge1 P2 C31 C33 -84.2(7) . . . . ?
C25 P2 C31 C32 -63.2(7) . . . . ?
C34 P2 C31 C32 -173.9(6) . . . . ?
Ge1 P2 C31 C32 39.7(7) . . . . ?
C25 P2 C34 C35 -59.4(6) . . . . ?
C31 P2 C34 C35 54.7(7) . . . . ?
Ge1 P2 C34 C35 -159.6(5) . . . . ?
C25 P2 C34 C36 66.5(7) . . . . ?
C31 P2 C34 C36 -179.5(6) . . . . ?
Ge1 P2 C34 C36 -33.7(7) . . . . ?
O1 S1 C37 F1 179.8(8) . . . . ?
O3 S1 C37 F1 61.9(10) . . . . ?
O2 S1 C37 F1 -61.4(10) . . . . ?
O1 S1 C37 F3 59.2(10) . . . . ?
O3 S1 C37 F3 -58.6(11) . . . . ?
O2 S1 C37 F3 178.1(9) . . . . ?
O1 S1 C37 F2 -60.8(9) . . . . ?
O3 S1 C37 F2 -178.7(9) . . . . ?
O2 S1 C37 F2 58.0(10) . . . . ?
C41 O4 C38 C39 -9(3) . . . . ?
O4 C38 C39 C40 10(3) . . . . ?
C38 C39 C40 C41 -7(3) . . . . ?
C39 C40 C41 O4 2(3) . . . . ?
C38 O4 C41 C40 4(3) . . . . ?
C41' O4 C38' C39' -30(3) . . . . ?
O4 C38' C39' C40' 3(3) . . . . ?
C38' C39' C40' C41' 23(3) . . . . ?
C38' O4 C41' C40' 44(2) . . . . ?
C39' C40' C41' O4 -41(3) . . . . ?
C45 O5 C42 C43 8(2) . . . . ?
C44 C43 C42 O5 19(3) . . . . ?
C42 C43 C44 C45 -37(3) . . . . ?
C42 O5 C45 C44 -32(2) . . . . ?
C43 C44 C45 O5 43(3) . . . . ?
C49 O6 C46 C47 0(3) . . . . ?
O6 C46 C47 C48 -21(2) . . . . ?
C46 C47 C48 C49 32(2) . . . . ?
C47 C48 C49 O6 -34(2) . . . . ?
C46 O6 C49 C48 22(3) . . . . ?
C53 O7 C50 C51 5(3) . . . . ?
O7 C50 C51 C52 -41(3) . . . . ?
C50 C51 C52 C53 57(3) . . . . ?
C50 O7 C53 C52 32(3) . . . . ?
C51 C52 C53 O7 -50(3) . . . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_try_a
_database_code_depnum_ccdc_archive 'CCDC 2256454'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-11-16 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         'C48 H36 C12 Ge P2, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H52 Cl2 Ge O2 P2'
_chemical_formula_weight         962.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1656(19)
_cell_length_b                   10.1752(9)
_cell_length_c                   20.7492(17)
_cell_angle_alpha                90
_cell_angle_beta                 102.393(3)
_cell_angle_gamma                90
_cell_volume                     4570.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      66.78

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    2.985
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3001
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68036
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.041
_diffrn_reflns_theta_max         66.830
_diffrn_reflns_theta_full        66.830
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8073
_reflns_number_gt                7470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+6.3843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8073
_refine_ls_number_parameters     568
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_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 0.75128(2) 0.57735(2) 0.25273(2) 0.01752(9) Uani 1 1 d . . . . .
C1 C 0.75382(10) 0.4287(2) 0.19227(11) 0.0188(4) Uani 1 1 d . . . . .
Cl1 Cl 0.68015(3) 0.70825(6) 0.19219(3) 0.02645(13) Uani 1 1 d . . . . .
P1 P 0.64356(3) 0.41525(6) 0.26933(3) 0.02019(13) Uani 1 1 d . . . . .
Cl2 Cl 0.82924(2) 0.70968(5) 0.24095(3) 0.02322(13) Uani 1 1 d . . . . .
C2 C 0.75089(10) 0.6234(2) 0.34499(10) 0.0171(4) Uani 1 1 d . . . . .
P2 P 0.85819(3) 0.42953(5) 0.32929(3) 0.01768(13) Uani 1 1 d . . . . .
C6 C 0.69587(12) 0.0948(2) 0.13237(12) 0.0274(5) Uani 1 1 d . . . . .
C5 C 0.77622(11) 0.2219(2) 0.10880(12) 0.0263(5) Uani 1 1 d . . . . .
C4 C 0.81245(11) 0.3314(3) 0.11549(12) 0.0270(5) Uani 1 1 d . . . . .
H4 H 0.844765 0.339352 0.092166 0.032 Uiso 1 1 calc R U . . .
C3 C 0.80095(11) 0.4333(2) 0.15801(12) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.826930 0.508560 0.163229 0.029 Uiso 1 1 calc R U . . .
C7 C 0.64655(12) 0.0737(2) 0.16083(13) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.623783 -0.005970 0.153710 0.036 Uiso 1 1 calc R U . . .
C9 C 0.66284(10) 0.2908(2) 0.21433(11) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.63038(11) 0.1740(2) 0.20121(12) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.595537 0.160650 0.220269 0.032 Uiso 1 1 calc R U . . .
C10 C 0.71377(10) 0.3168(2) 0.18438(11) 0.0192(4) Uani 1 1 d . . . . .
C11 C 0.72766(11) 0.2156(2) 0.14277(11) 0.0227(5) Uani 1 1 d . . . . .
C12 C 0.77747(13) 0.0953(3) 0.07055(14) 0.0351(6) Uani 1 1 d . . . . .
H12A H 0.818623 0.053222 0.082609 0.042 Uiso 1 1 calc R U . . .
H12B H 0.767573 0.112273 0.022448 0.042 Uiso 1 1 calc R U . . .
C8S C 0.5735(3) 0.7187(6) 0.5324(3) 0.107(2) Uani 1 1 d . . . . .
H8S1 H 0.616992 0.746406 0.547808 0.128 Uiso 1 1 calc R U . . .
H8S2 H 0.558204 0.683395 0.570428 0.128 Uiso 1 1 calc R U . . .
C7S C 0.5361(4) 0.8267(7) 0.5029(4) 0.136(2) Uani 1 1 d . U . . .
H7SA H 0.561789 0.893984 0.487150 0.163 Uiso 1 1 calc R U . . .
H7SB H 0.514917 0.867937 0.535195 0.163 Uiso 1 1 calc R U . . .
C14 C 0.70106(10) 0.6962(2) 0.35475(12) 0.0219(5) Uani 1 1 d . . . . .
H14 H 0.666351 0.704317 0.319072 0.026 Uiso 1 1 calc R U . . .
C13 C 0.72742(13) 0.0070(3) 0.09060(14) 0.0355(6) Uani 1 1 d . . . . .
H13A H 0.697525 -0.024411 0.051088 0.043 Uiso 1 1 calc R U . . .
H13B H 0.746512 -0.069991 0.116286 0.043 Uiso 1 1 calc R U . . .
C15 C 0.69882(11) 0.7593(2) 0.41504(12) 0.0235(5) Uani 1 1 d . . . . .
H15 H 0.662778 0.805057 0.420160 0.028 Uiso 1 1 calc R U . . .
C16 C 0.74963(11) 0.7530(2) 0.46568(11) 0.0230(5) Uani 1 1 d . . . . .
C17 C 0.84894(11) 0.6786(2) 0.51338(11) 0.0228(5) Uani 1 1 d . . . . .
C19 C 0.90294(11) 0.5267(2) 0.45836(11) 0.0226(5) Uani 1 1 d . . . . .
H19 H 0.938250 0.473090 0.459554 0.027 Uiso 1 1 calc R U . . .
C18 C 0.90032(11) 0.6044(2) 0.51419(11) 0.0250(5) Uani 1 1 d . . . . .
H18 H 0.933707 0.604798 0.551559 0.030 Uiso 1 1 calc R U . . .
C20 C 0.85629(10) 0.5254(2) 0.40200(11) 0.0189(4) Uani 1 1 d . . . . .
C1S C 0.96849(16) 0.4689(5) 0.1164(2) 0.0678(11) Uani 1 1 d . . . . .
H1SA H 0.951178 0.445665 0.155087 0.081 Uiso 1 1 calc R U . . .
H1SB H 0.961878 0.564120 0.107789 0.081 Uiso 1 1 calc R U . . .
O1S O 0.93822(10) 0.3969(3) 0.06112(12) 0.0663(8) Uani 1 1 d . . . . .
C21 C 0.80245(10) 0.6052(2) 0.39903(11) 0.0178(4) Uani 1 1 d . . . . .
C22 C 0.80023(10) 0.6761(2) 0.45713(11) 0.0195(4) Uani 1 1 d . . . . .
C23 C 0.76447(12) 0.8158(2) 0.53315(11) 0.0269(5) Uani 1 1 d . . . . .
H23A H 0.735685 0.784877 0.560374 0.032 Uiso 1 1 calc R U . . .
H23B H 0.761826 0.912763 0.529624 0.032 Uiso 1 1 calc R U . . .
C24 C 0.83160(12) 0.7715(3) 0.56343(12) 0.0304(6) Uani 1 1 d . . . . .
H24A H 0.859808 0.848049 0.570839 0.037 Uiso 1 1 calc R U . . .
H24B H 0.833628 0.726161 0.606061 0.037 Uiso 1 1 calc R U . . .
C25 C 0.55943(11) 0.4299(2) 0.24127(12) 0.0248(5) Uani 1 1 d . . . . .
C26 C 0.53630(12) 0.5158(3) 0.18987(13) 0.0318(6) Uani 1 1 d . . . . .
H26 H 0.563926 0.567819 0.171421 0.038 Uiso 1 1 calc R U . . .
C27 C 0.47315(13) 0.5261(3) 0.16527(15) 0.0381(6) Uani 1 1 d . . . . .
H27 H 0.457727 0.583631 0.129460 0.046 Uiso 1 1 calc R U . . .
C28 C 0.43259(12) 0.4526(3) 0.19290(16) 0.0399(7) Uani 1 1 d . . . . .
H28 H 0.389325 0.460798 0.176504 0.048 Uiso 1 1 calc R U . . .
C29 C 0.45473(12) 0.3682(3) 0.24368(16) 0.0427(7) Uani 1 1 d . . . . .
H29 H 0.426815 0.317643 0.262426 0.051 Uiso 1 1 calc R U . . .
C30 C 0.51799(12) 0.3563(3) 0.26801(15) 0.0372(6) Uani 1 1 d . . . . .
H30 H 0.533050 0.297185 0.303236 0.045 Uiso 1 1 calc R U . . .
C2S C 1.03439(15) 0.4399(4) 0.13033(17) 0.0516(8) Uani 1 1 d . . . . .
H2SA H 1.046112 0.383517 0.169912 0.062 Uiso 1 1 calc R U . . .
H2SB H 1.058985 0.521900 0.137637 0.062 Uiso 1 1 calc R U . . .
O2S O 0.56837(18) 0.6247(4) 0.4828(2) 0.1180(14) Uani 1 1 d . U . . .
C31 C 0.65107(11) 0.3316(2) 0.34844(12) 0.0249(5) Uani 1 1 d . . . . .
C32 C 0.62859(14) 0.3975(3) 0.39773(14) 0.0374(6) Uani 1 1 d . . . . .
H32 H 0.611939 0.483474 0.389644 0.045 Uiso 1 1 calc R U . . .
C33 C 0.63051(15) 0.3379(3) 0.45834(14) 0.0449(7) Uani 1 1 d . . . . .
H33 H 0.614300 0.382496 0.491130 0.054 Uiso 1 1 calc R U . . .
C34 C 0.65591(14) 0.2139(3) 0.47125(14) 0.0421(7) Uani 1 1 d . . . . .
H34 H 0.655997 0.172268 0.512249 0.051 Uiso 1 1 calc R U . . .
C35 C 0.68123(12) 0.1508(3) 0.42409(13) 0.0359(6) Uani 1 1 d . . . . .
H35 H 0.700420 0.067460 0.433491 0.043 Uiso 1 1 calc R U . . .
C36 C 0.67852(11) 0.2097(3) 0.36274(12) 0.0286(5) Uani 1 1 d . . . . .
H36 H 0.695694 0.165727 0.330480 0.034 Uiso 1 1 calc R U . . .
C37 C 0.84294(10) 0.2588(2) 0.34858(11) 0.0203(5) Uani 1 1 d . . . . .
C38 C 0.82628(10) 0.1744(2) 0.29461(12) 0.0233(5) Uani 1 1 d . . . . .
H38 H 0.825892 0.206470 0.251524 0.028 Uiso 1 1 calc R U . . .
C39 C 0.81023(12) 0.0442(3) 0.30284(14) 0.0305(5) Uani 1 1 d . . . . .
H39 H 0.798529 -0.011938 0.265683 0.037 Uiso 1 1 calc R U . . .
C40 C 0.81151(12) -0.0027(3) 0.36601(15) 0.0336(6) Uani 1 1 d . . . . .
H40 H 0.800670 -0.091432 0.372208 0.040 Uiso 1 1 calc R U . . .
C3S C 1.04453(13) 0.3684(3) 0.06910(14) 0.0386(6) Uani 1 1 d . . . . .
H3SA H 1.057838 0.430015 0.037934 0.046 Uiso 1 1 calc R U . . .
H3SB H 1.075873 0.298180 0.080891 0.046 Uiso 1 1 calc R U . . .
C41 C 0.82858(12) 0.0797(3) 0.41990(14) 0.0319(6) Uani 1 1 d . . . . .
H41 H 0.829884 0.046649 0.462992 0.038 Uiso 1 1 calc R U . . .
C42 C 0.84385(11) 0.2104(2) 0.41177(12) 0.0256(5) Uani 1 1 d . . . . .
H42 H 0.854857 0.266455 0.449052 0.031 Uiso 1 1 calc R U . . .
C43 C 0.93953(10) 0.4309(2) 0.32406(11) 0.0204(5) Uani 1 1 d . . . . .
C44 C 0.96986(11) 0.5515(2) 0.32560(12) 0.0260(5) Uani 1 1 d . . . . .
H44 H 0.948902 0.630077 0.332381 0.031 Uiso 1 1 calc R U . . .
C45 C 1.03037(12) 0.5579(3) 0.31730(13) 0.0299(5) Uani 1 1 d . . . . .
H45 H 1.050738 0.640378 0.319023 0.036 Uiso 1 1 calc R U . . .
C46 C 1.06093(11) 0.4441(3) 0.30653(12) 0.0291(5) Uani 1 1 d . . . . .
H46 H 1.102185 0.448513 0.300523 0.035 Uiso 1 1 calc R U . . .
C47 C 1.03132(11) 0.3238(3) 0.30451(12) 0.0298(5) Uani 1 1 d . . . . .
H47 H 1.052367 0.245757 0.297134 0.036 Uiso 1 1 calc R U . . .
C48 C 0.97092(11) 0.3168(2) 0.31324(12) 0.0253(5) Uani 1 1 d . . . . .
H48 H 0.950918 0.233936 0.311833 0.030 Uiso 1 1 calc R U . . .
C4S C 0.98174(15) 0.3115(3) 0.04002(15) 0.0464(7) Uani 1 1 d . . . . .
H4SA H 0.974416 0.309335 -0.008742 0.056 Uiso 1 1 calc R U . . .
H4SB H 0.978286 0.221036 0.056375 0.056 Uiso 1 1 calc R U . . .
C5S C 0.5160(3) 0.6541(8) 0.4350(3) 0.122(2) Uani 1 1 d . U . . .
H5S1 H 0.526924 0.657779 0.391192 0.146 Uiso 1 1 calc R U . . .
H5S2 H 0.484969 0.583703 0.433784 0.146 Uiso 1 1 calc R U . . .
C6S C 0.4912(2) 0.7721(6) 0.4478(3) 0.104(2) Uani 1 1 d . . . . .
H6S1 H 0.450747 0.759074 0.459901 0.125 Uiso 1 1 calc R U . . .
H6S2 H 0.485517 0.830708 0.408908 0.125 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C2 1.973(2) . ?
Ge1 C1 1.973(2) . ?
Ge1 Cl1 2.2333(6) . ?
Ge1 Cl2 2.2449(6) . ?
C1 C3 1.385(3) . ?
C1 C10 1.432(3) . ?
P1 C9 1.816(2) . ?
P1 C31 1.825(2) . ?
P1 C25 1.837(2) . ?
C2 C14 1.380(3) . ?
C2 C21 1.431(3) . ?
P2 C20 1.805(2) . ?
P2 C43 1.829(2) . ?
P2 C37 1.831(2) . ?
C6 C7 1.366(4) . ?
C6 C11 1.410(3) . ?
C6 C13 1.516(3) . ?
C5 C4 1.363(4) . ?
C5 C11 1.409(3) . ?
C5 C12 1.516(3) . ?
C4 C3 1.420(3) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C7 C8 1.414(3) . ?
C7 H7 0.9500 . ?
C9 C8 1.386(3) . ?
C9 C10 1.425(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.420(3) . ?
C12 C13 1.552(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C8S O2S 1.392(6) . ?
C8S C7S 1.433(8) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C7S C6S 1.455(9) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C14 C15 1.417(3) . ?
C14 H14 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.367(3) . ?
C15 H15 0.9500 . ?
C16 C22 1.410(3) . ?
C16 C23 1.510(3) . ?
C17 C18 1.364(3) . ?
C17 C22 1.410(3) . ?
C17 C24 1.513(3) . ?
C19 C20 1.385(3) . ?
C19 C18 1.414(3) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.434(3) . ?
C1S O1S 1.404(4) . ?
C1S C2S 1.457(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
O1S C4S 1.435(4) . ?
C21 C22 1.415(3) . ?
C23 C24 1.553(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.389(4) . ?
C25 C30 1.390(4) . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C2S C3S 1.522(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O2S C5S 1.387(7) . ?
C31 C36 1.385(4) . ?
C31 C32 1.401(4) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.396(3) . ?
C37 C42 1.397(3) . ?
C38 C39 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C3S C4S 1.509(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C41 C42 1.391(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.396(3) . ?
C43 C44 1.397(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.370(8) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ge1 C1 143.68(9) . . ?
C2 Ge1 Cl1 104.74(6) . . ?
C1 Ge1 Cl1 102.26(7) . . ?
C2 Ge1 Cl2 97.29(6) . . ?
C1 Ge1 Cl2 105.24(7) . . ?
Cl1 Ge1 Cl2 92.75(2) . . ?
C3 C1 C10 119.1(2) . . ?
C3 C1 Ge1 115.34(17) . . ?
C10 C1 Ge1 125.51(16) . . ?
C9 P1 C31 104.58(11) . . ?
C9 P1 C25 102.56(11) . . ?
C31 P1 C25 102.32(11) . . ?
C14 C2 C21 118.96(19) . . ?
C14 C2 Ge1 116.12(16) . . ?
C21 C2 Ge1 124.09(15) . . ?
C20 P2 C43 104.22(10) . . ?
C20 P2 C37 106.96(10) . . ?
C43 P2 C37 104.51(10) . . ?
C7 C6 C11 119.4(2) . . ?
C7 C6 C13 131.6(2) . . ?
C11 C6 C13 108.9(2) . . ?
C4 C5 C11 118.9(2) . . ?
C4 C5 C12 132.2(2) . . ?
C11 C5 C12 108.9(2) . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C1 C3 C4 123.4(2) . . ?
C1 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 P1 122.62(17) . . ?
C10 C9 P1 117.39(17) . . ?
C9 C8 C7 123.2(2) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C11 C10 C9 115.2(2) . . ?
C11 C10 C1 115.9(2) . . ?
C9 C10 C1 128.9(2) . . ?
C5 C11 C6 111.9(2) . . ?
C5 C11 C10 124.0(2) . . ?
C6 C11 C10 124.0(2) . . ?
C5 C12 C13 104.9(2) . . ?
C5 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C5 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
O2S C8S C7S 105.2(4) . . ?
O2S C8S H8S1 110.7 . . ?
C7S C8S H8S1 110.7 . . ?
O2S C8S H8S2 110.7 . . ?
C7S C8S H8S2 110.7 . . ?
H8S1 C8S H8S2 108.8 . . ?
C8S C7S C6S 106.1(5) . . ?
C8S C7S H7SA 110.5 . . ?
C6S C7S H7SA 110.5 . . ?
C8S C7S H7SB 110.5 . . ?
C6S C7S H7SB 110.5 . . ?
H7SA C7S H7SB 108.7 . . ?
C2 C14 C15 123.6(2) . . ?
C2 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C6 C13 C12 104.8(2) . . ?
C6 C13 H13A 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C6 C13 H13B 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C22 118.4(2) . . ?
C15 C16 C23 132.3(2) . . ?
C22 C16 C23 109.3(2) . . ?
C18 C17 C22 119.3(2) . . ?
C18 C17 C24 132.2(2) . . ?
C22 C17 C24 108.5(2) . . ?
C20 C19 C18 122.9(2) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C17 C18 C19 118.7(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 P2 124.33(17) . . ?
C21 C20 P2 116.03(16) . . ?
O1S C1S C2S 109.8(3) . . ?
O1S C1S H1SA 109.7 . . ?
C2S C1S H1SA 109.7 . . ?
O1S C1S H1SB 109.7 . . ?
C2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
C1S O1S C4S 109.3(2) . . ?
C22 C21 C2 115.71(19) . . ?
C22 C21 C20 115.7(2) . . ?
C2 C21 C20 128.6(2) . . ?
C16 C22 C17 112.0(2) . . ?
C16 C22 C21 124.3(2) . . ?
C17 C22 C21 123.7(2) . . ?
C16 C23 C24 104.57(19) . . ?
C16 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C16 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C17 C24 C23 105.4(2) . . ?
C17 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C17 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 C30 118.6(2) . . ?
C26 C25 P1 118.49(18) . . ?
C30 C25 P1 122.9(2) . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C1S C2S C3S 104.6(3) . . ?
C1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.9 . . ?
C5S O2S C8S 107.6(4) . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 P1 124.16(19) . . ?
C32 C31 P1 117.1(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.7(2) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 119.0(2) . . ?
C38 C37 P2 115.94(17) . . ?
C42 C37 P2 125.01(18) . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C4S C3S C2S 103.2(2) . . ?
C4S C3S H3SA 111.1 . . ?
C2S C3S H3SA 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
C2S C3S H3SB 111.1 . . ?
H3SA C3S H3SB 109.1 . . ?
C40 C41 C42 120.8(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 119.7(2) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C48 C43 C44 118.7(2) . . ?
C48 C43 P2 122.34(18) . . ?
C44 C43 P2 118.73(17) . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.9(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.3(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.3(2) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
O1S C4S C3S 105.6(3) . . ?
O1S C4S H4SA 110.6 . . ?
C3S C4S H4SA 110.6 . . ?
O1S C4S H4SB 110.6 . . ?
C3S C4S H4SB 110.6 . . ?
H4SA C4S H4SB 108.8 . . ?
C6S C5S O2S 111.1(5) . . ?
C6S C5S H5S1 109.4 . . ?
O2S C5S H5S1 109.4 . . ?
C6S C5S H5S2 109.4 . . ?
O2S C5S H5S2 109.4 . . ?
H5S1 C5S H5S2 108.0 . . ?
C5S C6S C7S 104.6(5) . . ?
C5S C6S H6S1 110.8 . . ?
C7S C6S H6S1 110.8 . . ?
C5S C6S H6S2 110.8 . . ?
C7S C6S H6S2 110.8 . . ?
H6S1 C6S H6S2 108.9 . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_3Ph_a
_database_code_depnum_ccdc_archive 'CCDC 2256456'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-11-16 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         'C48 H36 Ge P2, 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H40 Cl4 F6 Ge O6 P2 S2'
_chemical_formula_weight         1215.29

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.183(6)
_cell_length_b                   14.414(4)
_cell_length_c                   16.645(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.823(9)
_cell_angle_gamma                90
_cell_volume                     5046(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9507
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    1.039
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110112
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.936
_diffrn_reflns_theta_max         26.267
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10060
_reflns_number_gt                8499
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+15.2785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10060
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_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
S1 S 0.49580(5) 0.62073(7) 0.70525(6) 0.0254(2) Uani 1 1 d . . . . .
P1 P 0.20948(4) 0.48853(6) 0.64215(5) 0.01149(17) Uani 1 1 d . . . . .
Ge1 Ge 0.20965(2) 0.53260(2) 0.50662(2) 0.01103(10) Uani 1 1 d . . . . .
F1 F 0.40974(12) 0.6650(2) 0.58600(16) 0.0464(7) Uani 1 1 d . . . . .
O1 O 0.45357(15) 0.5454(2) 0.71681(18) 0.0385(7) Uani 1 1 d . . . . .
C1 C 0.12531(15) 0.4837(2) 0.47924(19) 0.0119(6) Uani 1 1 d . . . . .
P2 P 0.28847(4) 0.47114(5) 0.43497(5) 0.01163(17) Uani 1 1 d . . . . .
S2 S 0.12826(4) 0.17550(6) 0.45544(5) 0.02058(19) Uani 1 1 d . . . . .
F2 F 0.50043(13) 0.72916(17) 0.57926(15) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.48491(13) 0.70468(19) 0.74767(15) 0.0282(6) Uani 1 1 d . . . . .
C2 C 0.23739(15) 0.6570(2) 0.48916(19) 0.0131(6) Uani 1 1 d . . . . .
F3 F 0.48662(12) 0.58425(17) 0.54951(13) 0.0343(5) Uani 1 1 d . . . . .
O3 O 0.56174(14) 0.5948(2) 0.70613(18) 0.0357(7) Uani 1 1 d . . . . .
C3 C 0.08954(15) 0.4822(2) 0.40394(19) 0.0148(6) Uani 1 1 d . . . . .
H3 H 0.103983 0.516115 0.360695 0.018 Uiso 1 1 calc R U . . .
F4 F 0.16368(14) 0.01767(17) 0.39600(16) 0.0461(7) Uani 1 1 d . . . . .
O4 O 0.09170(13) 0.1221(2) 0.50629(16) 0.0348(7) Uani 1 1 d . . . . .
C4 C 0.03211(15) 0.4317(2) 0.3898(2) 0.0166(7) Uani 1 1 d . . . . .
H4 H 0.008054 0.432218 0.337877 0.020 Uiso 1 1 calc R U . . .
F5 F 0.22560(12) 0.13173(18) 0.37949(14) 0.0385(6) Uani 1 1 d . . . . .
O5 O 0.09530(13) 0.1981(2) 0.37696(15) 0.0295(6) Uani 1 1 d . . . . .
C5 C 0.01153(15) 0.3820(2) 0.4518(2) 0.0158(7) Uani 1 1 d . . . . .
F6 F 0.22721(12) 0.06825(17) 0.49663(14) 0.0372(6) Uani 1 1 d . . . . .
O6 O 0.16560(12) 0.24887(17) 0.49610(15) 0.0254(6) Uani 1 1 d . . . . .
C6 C 0.02018(15) 0.3322(2) 0.5868(2) 0.0155(7) Uani 1 1 d . . . . .
C7 C 0.05057(16) 0.3295(2) 0.6648(2) 0.0181(7) Uani 1 1 d . . . . .
H7 H 0.033020 0.295333 0.705567 0.022 Uiso 1 1 calc R U . . .
C8 C 0.10811(15) 0.3784(2) 0.68285(19) 0.0157(7) Uani 1 1 d . . . . .
H8 H 0.129317 0.376010 0.736404 0.019 Uiso 1 1 calc R U . . .
C9 C 0.13464(14) 0.4294(2) 0.62547(19) 0.0123(6) Uani 1 1 d . . . . .
C10 C 0.10359(15) 0.4349(2) 0.54448(19) 0.0120(6) Uani 1 1 d . . . . .
C12 C -0.04427(16) 0.3175(2) 0.4558(2) 0.0198(7) Uani 1 1 d . . . . .
H12A H -0.041508 0.263479 0.419599 0.024 Uiso 1 1 calc R U . . .
H12B H -0.084913 0.350186 0.439765 0.024 Uiso 1 1 calc R U . . .
C11 C 0.04667(15) 0.3856(2) 0.52842(19) 0.0129(6) Uani 1 1 d . . . . .
C13 C -0.03930(16) 0.2861(2) 0.5458(2) 0.0212(7) Uani 1 1 d . . . . .
H13A H -0.077147 0.306300 0.570814 0.025 Uiso 1 1 calc R U . . .
H13B H -0.035747 0.217703 0.550025 0.025 Uiso 1 1 calc R U . . .
C14 C 0.21075(15) 0.7398(2) 0.51013(19) 0.0162(7) Uani 1 1 d . . . . .
H14 H 0.173324 0.738166 0.536396 0.019 Uiso 1 1 calc R U . . .
C15 C 0.23732(16) 0.8271(2) 0.4938(2) 0.0189(7) Uani 1 1 d . . . . .
H15 H 0.217703 0.882972 0.508231 0.023 Uiso 1 1 calc R U . . .
C16 C 0.29206(16) 0.8296(2) 0.4567(2) 0.0163(7) Uani 1 1 d . . . . .
C17 C 0.37523(15) 0.7576(2) 0.39938(19) 0.0155(7) Uani 1 1 d . . . . .
C18 C 0.40647(15) 0.6811(2) 0.3758(2) 0.0168(7) Uani 1 1 d . . . . .
H18 H 0.444238 0.688099 0.350777 0.020 Uiso 1 1 calc R U . . .
C19 C 0.38237(15) 0.5918(2) 0.38872(19) 0.0165(7) Uani 1 1 d . . . . .
H19 H 0.404285 0.538830 0.372433 0.020 Uiso 1 1 calc R U . . .
C20 C 0.32706(15) 0.5802(2) 0.42493(19) 0.0132(6) Uani 1 1 d . . . . .
Cl1S Cl 0.52616(6) 0.46905(8) 0.91009(6) 0.0427(3) Uani 1 1 d . . . . .
C1S C 0.5559(2) 0.4138(3) 0.8273(2) 0.0317(9) Uani 1 1 d . . . . .
H1SA H 0.553809 0.457319 0.780987 0.038 Uiso 1 1 calc R U . . .
H1SB H 0.529142 0.359306 0.810330 0.038 Uiso 1 1 calc R U . . .
C21 C 0.29389(15) 0.6585(2) 0.45038(18) 0.0126(6) Uani 1 1 d . . . . .
C22 C 0.31959(15) 0.7455(2) 0.43644(18) 0.0135(6) Uani 1 1 d . . . . .
C23 C 0.33200(17) 0.9082(2) 0.4299(2) 0.0206(7) Uani 1 1 d . . . . .
H23A H 0.347613 0.948315 0.476337 0.025 Uiso 1 1 calc R U . . .
H23B H 0.307008 0.946609 0.388208 0.025 Uiso 1 1 calc R U . . .
C24 C 0.38821(17) 0.8606(2) 0.3947(2) 0.0210(7) Uani 1 1 d . . . . .
H24A H 0.389947 0.879934 0.337920 0.025 Uiso 1 1 calc R U . . .
H24B H 0.429073 0.876598 0.426915 0.025 Uiso 1 1 calc R U . . .
C25 C 0.26980(15) 0.4134(2) 0.69053(19) 0.0139(6) Uani 1 1 d . . . . .
C26 C 0.26646(16) 0.3187(2) 0.6736(2) 0.0193(7) Uani 1 1 d . . . . .
H26 H 0.233632 0.294512 0.635463 0.023 Uiso 1 1 calc R U . . .
C27 C 0.31185(17) 0.2607(3) 0.7133(2) 0.0251(8) Uani 1 1 d . . . . .
H27 H 0.310402 0.196067 0.702235 0.030 Uiso 1 1 calc R U . . .
C28 C 0.35965(17) 0.2963(3) 0.7694(2) 0.0276(9) Uani 1 1 d . . . . .
H28 H 0.389811 0.255456 0.797415 0.033 Uiso 1 1 calc R U . . .
C29 C 0.36373(17) 0.3899(3) 0.7846(2) 0.0247(8) Uani 1 1 d . . . . .
H29 H 0.397275 0.413806 0.821800 0.030 Uiso 1 1 calc R U . . .
C30 C 0.31868(16) 0.4495(3) 0.7454(2) 0.0198(7) Uani 1 1 d . . . . .
H30 H 0.321050 0.514330 0.755776 0.024 Uiso 1 1 calc R U . . .
Cl2S Cl 0.63638(5) 0.37727(9) 0.85404(7) 0.0417(3) Uani 1 1 d . . . . .
C2S C 0.0302(2) -0.0328(3) 0.6129(3) 0.0316(9) Uani 1 1 d . . . . .
H2SA H 0.056507 -0.005664 0.573489 0.038 Uiso 1 1 calc R U . . .
H2SB H -0.003439 -0.070987 0.582614 0.038 Uiso 1 1 calc R U . . .
C31 C 0.20347(15) 0.5943(2) 0.69872(19) 0.0145(6) Uani 1 1 d . . . . .
C32 C 0.15108(16) 0.6098(2) 0.7391(2) 0.0192(7) Uani 1 1 d . . . . .
H32 H 0.118633 0.564255 0.738394 0.023 Uiso 1 1 calc R U . . .
C33 C 0.14620(18) 0.6925(3) 0.7807(2) 0.0264(8) Uani 1 1 d . . . . .
H33 H 0.110370 0.703380 0.808757 0.032 Uiso 1 1 calc R U . . .
C34 C 0.19318(19) 0.7587(3) 0.7816(2) 0.0264(8) Uani 1 1 d . . . . .
H34 H 0.189337 0.815398 0.809681 0.032 Uiso 1 1 calc R U . . .
C35 C 0.24573(18) 0.7433(3) 0.7418(2) 0.0245(8) Uani 1 1 d . . . . .
H35 H 0.278169 0.788978 0.743387 0.029 Uiso 1 1 calc R U . . .
C36 C 0.25148(17) 0.6613(2) 0.6995(2) 0.0197(7) Uani 1 1 d . . . . .
H36 H 0.287388 0.650829 0.671531 0.024 Uiso 1 1 calc R U . . .
C37 C 0.33906(15) 0.3842(2) 0.48527(19) 0.0137(6) Uani 1 1 d . . . . .
C38 C 0.33480(16) 0.2925(2) 0.4614(2) 0.0191(7) Uani 1 1 d . . . . .
H38 H 0.306003 0.274447 0.415983 0.023 Uiso 1 1 calc R U . . .
C39 C 0.37312(18) 0.2268(3) 0.5047(2) 0.0250(8) Uani 1 1 d . . . . .
H39 H 0.370895 0.163603 0.488471 0.030 Uiso 1 1 calc R U . . .
C40 C 0.41460(17) 0.2537(3) 0.5715(2) 0.0234(8) Uani 1 1 d . . . . .
H40 H 0.440639 0.208569 0.600904 0.028 Uiso 1 1 calc R U . . .
Cl3S Cl -0.00512(6) 0.05722(9) 0.66400(7) 0.0443(3) Uani 1 1 d . . . . .
C41 C 0.41832(15) 0.3454(3) 0.5954(2) 0.0206(7) Uani 1 1 d . . . . .
H41 H 0.446882 0.363000 0.641258 0.025 Uiso 1 1 calc R U . . .
C42 C 0.38065(15) 0.4117(2) 0.5531(2) 0.0164(7) Uani 1 1 d . . . . .
H42 H 0.382886 0.474834 0.569649 0.020 Uiso 1 1 calc R U . . .
C43 C 0.24862(15) 0.4360(2) 0.33857(19) 0.0149(6) Uani 1 1 d . . . . .
C44 C 0.20094(16) 0.3682(2) 0.3362(2) 0.0181(7) Uani 1 1 d . . . . .
H44 H 0.192678 0.337251 0.384206 0.022 Uiso 1 1 calc R U . . .
C45 C 0.16614(17) 0.3472(3) 0.2628(2) 0.0237(8) Uani 1 1 d . . . . .
H45 H 0.133341 0.302020 0.260695 0.028 Uiso 1 1 calc R U . . .
C46 C 0.17851(19) 0.3912(3) 0.1925(2) 0.0281(9) Uani 1 1 d . . . . .
H46 H 0.154550 0.375754 0.142350 0.034 Uiso 1 1 calc R U . . .
C47 C 0.2259(2) 0.4580(3) 0.1952(2) 0.0280(9) Uani 1 1 d . . . . .
H47 H 0.234242 0.488287 0.146846 0.034 Uiso 1 1 calc R U . . .
C48 C 0.26118(18) 0.4806(2) 0.2682(2) 0.0224(8) Uani 1 1 d . . . . .
H48 H 0.293694 0.526179 0.270010 0.027 Uiso 1 1 calc R U . . .
C49 C 0.47406(19) 0.6512(3) 0.5996(2) 0.0286(9) Uani 1 1 d . . . . .
C50 C 0.18902(19) 0.0943(3) 0.4307(2) 0.0254(8) Uani 1 1 d . . . . .
Cl4S Cl 0.07828(6) -0.10373(8) 0.68206(8) 0.0505(3) 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
S1 O2 1.433(3) . ?
S1 O1 1.434(3) . ?
S1 O3 1.444(3) . ?
S1 C49 1.818(4) . ?
P1 C25 1.792(3) . ?
P1 C9 1.792(3) . ?
P1 C31 1.804(3) . ?
P1 Ge1 2.3441(10) . ?
Ge1 C2 1.920(3) . ?
Ge1 C1 1.924(3) . ?
Ge1 P2 2.3384(10) . ?
F1 C49 1.369(5) . ?
C1 C3 1.386(4) . ?
C1 C10 1.416(4) . ?
P2 C20 1.789(3) . ?
P2 C37 1.790(3) . ?
P2 C43 1.795(3) . ?
S2 O4 1.437(3) . ?
S2 O6 1.440(3) . ?
S2 O5 1.443(3) . ?
S2 C50 1.823(4) . ?
F2 C49 1.317(5) . ?
C2 C14 1.383(5) . ?
C2 C21 1.426(5) . ?
F3 C49 1.323(4) . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
F4 C50 1.329(4) . ?
C4 C5 1.369(5) . ?
C4 H4 0.9500 . ?
F5 C50 1.332(5) . ?
C5 C11 1.399(5) . ?
C5 C12 1.512(5) . ?
F6 C50 1.338(4) . ?
C6 C7 1.379(5) . ?
C6 C11 1.408(5) . ?
C6 C13 1.514(5) . ?
C7 C8 1.409(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(4) . ?
C10 C11 1.398(4) . ?
C12 C13 1.557(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.418(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C22 1.403(5) . ?
C16 C23 1.513(5) . ?
C17 C18 1.367(5) . ?
C17 C22 1.405(5) . ?
C17 C24 1.513(5) . ?
C18 C19 1.411(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.421(5) . ?
Cl1S C1S 1.772(4) . ?
C1S Cl2S 1.789(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C21 C22 1.397(4) . ?
C23 C24 1.549(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.394(5) . ?
C25 C30 1.397(5) . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C2S Cl3S 1.766(4) . ?
C2S Cl4S 1.769(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C31 C32 1.382(5) . ?
C31 C36 1.401(5) . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.380(5) . ?
C37 C42 1.404(5) . ?
C38 C39 1.391(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.389(5) . ?
C43 C44 1.402(5) . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(5) . ?
C47 H47 0.9500 . ?
C48 H48 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
O2 S1 O1 115.67(18) . . ?
O2 S1 O3 115.21(17) . . ?
O1 S1 O3 114.86(19) . . ?
O2 S1 C49 103.62(17) . . ?
O1 S1 C49 102.83(18) . . ?
O3 S1 C49 101.89(19) . . ?
C25 P1 C9 110.66(15) . . ?
C25 P1 C31 111.54(15) . . ?
C9 P1 C31 111.51(15) . . ?
C25 P1 Ge1 120.92(11) . . ?
C9 P1 Ge1 94.71(10) . . ?
C31 P1 Ge1 106.35(11) . . ?
C2 Ge1 C1 126.79(13) . . ?
C2 Ge1 P2 91.53(10) . . ?
C1 Ge1 P2 116.06(10) . . ?
C2 Ge1 P1 115.73(9) . . ?
C1 Ge1 P1 91.21(10) . . ?
P2 Ge1 P1 118.10(3) . . ?
C3 C1 C10 119.6(3) . . ?
C3 C1 Ge1 127.7(2) . . ?
C10 C1 Ge1 112.2(2) . . ?
C20 P2 C37 113.81(15) . . ?
C20 P2 C43 109.62(15) . . ?
C37 P2 C43 114.37(15) . . ?
C20 P2 Ge1 94.40(11) . . ?
C37 P2 Ge1 116.78(11) . . ?
C43 P2 Ge1 105.91(11) . . ?
O4 S2 O6 114.89(16) . . ?
O4 S2 O5 114.66(17) . . ?
O6 S2 O5 116.07(17) . . ?
O4 S2 C50 103.49(19) . . ?
O6 S2 C50 102.41(16) . . ?
O5 S2 C50 102.63(16) . . ?
C14 C2 C21 119.4(3) . . ?
C14 C2 Ge1 128.8(2) . . ?
C21 C2 Ge1 111.8(2) . . ?
C1 C3 C4 121.7(3) . . ?
C1 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C11 119.0(3) . . ?
C4 C5 C12 132.5(3) . . ?
C11 C5 C12 108.5(3) . . ?
C7 C6 C11 119.0(3) . . ?
C7 C6 C13 133.0(3) . . ?
C11 C6 C13 107.9(3) . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 P1 125.0(2) . . ?
C10 C9 P1 114.8(2) . . ?
C11 C10 C1 117.2(3) . . ?
C11 C10 C9 116.2(3) . . ?
C1 C10 C9 126.5(3) . . ?
C5 C12 C13 104.9(3) . . ?
C5 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C5 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
C10 C11 C5 123.1(3) . . ?
C10 C11 C6 123.4(3) . . ?
C5 C11 C6 113.4(3) . . ?
C6 C13 C12 105.3(3) . . ?
C6 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C6 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C2 C14 C15 122.3(3) . . ?
C2 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C22 118.8(3) . . ?
C15 C16 C23 132.9(3) . . ?
C22 C16 C23 108.3(3) . . ?
C18 C17 C22 119.1(3) . . ?
C18 C17 C24 132.8(3) . . ?
C22 C17 C24 108.2(3) . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 P2 124.4(3) . . ?
C21 C20 P2 115.0(2) . . ?
Cl1S C1S Cl2S 110.8(2) . . ?
Cl1S C1S H1SA 109.5 . . ?
Cl2S C1S H1SA 109.5 . . ?
Cl1S C1S H1SB 109.5 . . ?
Cl2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
C22 C21 C20 116.6(3) . . ?
C22 C21 C2 117.0(3) . . ?
C20 C21 C2 126.5(3) . . ?
C21 C22 C16 123.6(3) . . ?
C21 C22 C17 123.3(3) . . ?
C16 C22 C17 113.1(3) . . ?
C16 C23 C24 105.1(3) . . ?
C16 C23 H23A 110.7 . . ?
C24 C23 H23A 110.7 . . ?
C16 C23 H23B 110.7 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C17 C24 C23 105.2(3) . . ?
C17 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C17 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 C30 120.9(3) . . ?
C26 C25 P1 119.0(2) . . ?
C30 C25 P1 120.1(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
Cl3S C2S Cl4S 110.8(2) . . ?
Cl3S C2S H2SA 109.5 . . ?
Cl4S C2S H2SA 109.5 . . ?
Cl3S C2S H2SB 109.5 . . ?
Cl4S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 108.1 . . ?
C32 C31 C36 120.5(3) . . ?
C32 C31 P1 120.1(3) . . ?
C36 C31 P1 119.4(3) . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
C38 C37 C42 121.0(3) . . ?
C38 C37 P2 121.4(3) . . ?
C42 C37 P2 117.5(2) . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 118.9(3) . . ?
C41 C42 H42 120.6 . . ?
C37 C42 H42 120.6 . . ?
C48 C43 C44 120.5(3) . . ?
C48 C43 P2 120.5(3) . . ?
C44 C43 P2 118.8(3) . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 119.5(3) . . ?
C47 C48 H48 120.2 . . ?
C43 C48 H48 120.2 . . ?
F2 C49 F3 109.7(3) . . ?
F2 C49 F1 106.1(3) . . ?
F3 C49 F1 105.8(3) . . ?
F2 C49 S1 112.9(3) . . ?
F3 C49 S1 112.8(3) . . ?
F1 C49 S1 109.2(3) . . ?
F4 C50 F5 107.1(3) . . ?
F4 C50 F6 107.3(3) . . ?
F5 C50 F6 107.3(3) . . ?
F4 C50 S2 111.9(3) . . ?
F5 C50 S2 111.4(3) . . ?
F6 C50 S2 111.6(3) . . ?

_refine_diff_density_max         2.116
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_TRY_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2256457'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H56 Ge N4 P2, 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H60 Cl4 F6 Ge N4 O6 P2 S2'
_chemical_formula_weight         1459.63

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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                   13.652(3)
_cell_length_b                   15.573(3)
_cell_length_c                   16.333(3)
_cell_angle_alpha                79.755(6)
_cell_angle_beta                 79.751(6)
_cell_angle_gamma                71.778(6)
_cell_volume                     3217.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             1496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6342
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66971
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.901
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11368
_reflns_number_gt                7198
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+12.3836P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11368
_refine_ls_number_parameters     812
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1826
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_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
Ge01 Ge 0.74954(4) 0.74371(3) 0.24866(3) 0.01136(17) Uani 1 1 d . . . . .
S1 S 0.61378(16) 0.19363(14) 0.03490(11) 0.0421(5) Uani 1 1 d . . . . .
O1 O 0.6450(5) 0.1665(4) -0.0462(3) 0.0588(16) Uani 1 1 d . . . . .
P1 P 0.92576(11) 0.78517(9) 0.21086(8) 0.0130(3) Uani 1 1 d . . . . .
C1 C 0.7227(4) 0.8121(3) 0.1369(3) 0.0128(12) Uani 1 1 d . . . . .
N1 N 0.8119(3) 0.6161(3) 0.1975(3) 0.0136(10) Uani 1 1 d . . . . .
F1 F 0.7898(4) 0.0923(4) 0.0769(4) 0.0872(19) Uani 1 1 d . . . . .
C3 C 0.6278(4) 0.8306(3) 0.1071(3) 0.0140(12) Uani 1 1 d . . . . .
H3 H 0.5748 0.8087 0.1419 0.017 Uiso 1 1 calc R U . . .
O3 O 0.5630(4) 0.2927(3) 0.0338(4) 0.0637(17) Uani 1 1 d . . . . .
N3 N 0.9269(4) 0.3662(3) 0.1021(3) 0.0219(11) Uani 1 1 d . . . . .
F3 F 0.7867(4) 0.2338(4) 0.0296(3) 0.0635(14) Uani 1 1 d . . . . .
O4 O 0.9420(4) 0.3413(4) 0.4047(3) 0.0477(13) Uani 1 1 d . . . . .
F4 F 0.8511(4) 0.1831(2) 0.4683(3) 0.0581(13) Uani 1 1 d . . . . .
N4 N 0.5750(4) 1.1244(3) 0.4002(3) 0.0233(11) Uani 1 1 d . . . . .
C4 C 0.6059(4) 0.8801(3) 0.0281(3) 0.0176(13) Uani 1 1 d . . . . .
H4 H 0.5397 0.8915 0.0108 0.021 Uiso 1 1 calc R U . . .
C7 C 0.9452(5) 0.9210(4) -0.0312(4) 0.0203(13) Uani 1 1 d . . . . .
H7 H 0.9950 0.9434 -0.0701 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8483(4) 0.9311(3) -0.0522(3) 0.0168(12) Uani 1 1 d . . . . .
F6 F 0.6987(3) 0.2744(3) 0.4709(3) 0.0548(12) Uani 1 1 d . . . . .
O6 O 0.7644(4) 0.4347(3) 0.4242(3) 0.0439(13) Uani 1 1 d . . . . .
C5 C 0.6825(4) 0.9119(3) -0.0237(3) 0.0157(12) Uani 1 1 d . . . . .
F5 F 0.7992(4) 0.2637(3) 0.3543(2) 0.0486(11) Uani 1 1 d . . . . .
O5 O 0.8466(4) 0.3398(3) 0.5440(3) 0.0407(12) Uani 1 1 d . . . . .
C9 C 0.8999(4) 0.8404(3) 0.1070(3) 0.0124(11) Uani 1 1 d . . . . .
C8 C 0.9687(5) 0.8769(3) 0.0493(3) 0.0187(13) Uani 1 1 d . . . . .
H8 H 1.0344 0.8721 0.0645 0.022 Uiso 1 1 calc R U . . .
C10 C 0.8007(4) 0.8475(3) 0.0859(3) 0.0123(11) Uani 1 1 d . . . . .
C11 C 0.7781(4) 0.8942(3) 0.0059(3) 0.0159(12) Uani 1 1 d . . . . .
C14 C 0.8703(4) 0.6621(3) 0.3921(3) 0.0156(12) Uani 1 1 d . . . . .
H14 H 0.9247 0.6805 0.3557 0.019 Uiso 1 1 calc R U . . .
C13 C 0.7970(5) 0.9765(4) -0.1294(4) 0.0263(14) Uani 1 1 d . . . . .
H13A H 0.8366 0.9473 -0.1791 0.032 Uiso 1 1 calc R U . . .
H13B H 0.7932 1.0420 -0.1399 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6869(5) 0.9645(4) -0.1113(4) 0.0257(14) Uani 1 1 d . . . . .
H12A H 0.6331 1.0244 -0.1131 0.031 Uiso 1 1 calc R U . . .
H12B H 0.6765 0.9297 -0.1526 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6440(5) 0.5751(3) 0.5562(3) 0.0168(13) Uani 1 1 d . . . . .
C16 C 0.8103(4) 0.5926(3) 0.5274(3) 0.0162(12) Uani 1 1 d . . . . .
C15 C 0.8902(5) 0.6181(4) 0.4738(3) 0.0194(13) Uani 1 1 d . . . . .
H15 H 0.9564 0.6065 0.4913 0.023 Uiso 1 1 calc R U . . .
C18 C 0.5479(5) 0.5832(4) 0.5343(3) 0.0207(13) Uani 1 1 d . . . . .
H18 H 0.4972 0.5626 0.5736 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5266(5) 0.6225(3) 0.4529(3) 0.0190(13) Uani 1 1 d . . . . .
H19 H 0.4611 0.6268 0.4376 0.023 Uiso 1 1 calc R U . . .
C1S C 1.1595(7) 0.2198(6) 0.3729(7) 0.073(3) Uani 1 1 d . U . . .
H1SA H 1.1474 0.2744 0.3302 0.088 Uiso 1 1 calc R U . . .
H1SB H 1.1186 0.2386 0.4266 0.088 Uiso 1 1 calc R U . . .
Cl1S Cl 1.28955(15) 0.18355(13) 0.38525(13) 0.0491(5) Uani 1 1 d . . . . .
C20 C 0.5970(4) 0.6553(3) 0.3938(3) 0.0129(11) Uani 1 1 d . . . . .
C21 C 0.6951(4) 0.6510(3) 0.4152(3) 0.0139(12) Uani 1 1 d . . . . .
C22 C 0.7150(4) 0.6095(3) 0.4972(3) 0.0147(12) Uani 1 1 d . . . . .
C23 C 0.8041(5) 0.5448(4) 0.6162(3) 0.0256(14) Uani 1 1 d . . . . .
H23A H 0.8119 0.5829 0.6557 0.031 Uiso 1 1 calc R U . . .
H23B H 0.8592 0.4857 0.6210 0.031 Uiso 1 1 calc R U . . .
C25 C 0.9357(4) 0.8706(4) 0.2684(3) 0.0171(12) Uani 1 1 d . . . . .
C24 C 0.6947(5) 0.5299(4) 0.6348(3) 0.0261(14) Uani 1 1 d . . . . .
H24A H 0.7002 0.4641 0.6452 0.031 Uiso 1 1 calc R U . . .
H24B H 0.6541 0.5588 0.6844 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8921(4) 0.9636(4) 0.2431(4) 0.0213(13) Uani 1 1 d . . . . .
H26 H 0.8638 0.9830 0.1915 0.026 Uiso 1 1 calc R U . . .
C27 C 0.8900(5) 1.0273(4) 0.2931(4) 0.0339(17) Uani 1 1 d . . . . .
H27 H 0.8592 1.0903 0.2759 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9323(5) 1.0002(5) 0.3678(5) 0.0395(18) Uani 1 1 d . . . . .
H28 H 0.9312 1.0443 0.4016 0.047 Uiso 1 1 calc R U . . .
C29 C 0.9759(5) 0.9090(5) 0.3926(4) 0.0334(16) Uani 1 1 d . . . . .
H29 H 1.0049 0.8903 0.4439 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7760(4) 0.6797(3) 0.3622(3) 0.0122(11) Uani 1 1 d . . . . .
P2 P 0.57575(11) 0.70171(9) 0.28737(8) 0.0126(3) Uani 1 1 d . . . . .
S2 S 0.84243(13) 0.35505(10) 0.45617(10) 0.0286(4) Uani 1 1 d . . . . .
O2 O 0.5643(4) 0.1361(4) 0.0953(3) 0.0455(13) Uani 1 1 d . . . . .
N2 N 0.6875(3) 0.8764(3) 0.3009(3) 0.0142(10) Uani 1 1 d . . . . .
F2 F 0.7135(4) 0.2040(4) 0.1528(3) 0.0733(16) Uani 1 1 d . . . . .
C30 C 0.9782(5) 0.8441(4) 0.3442(3) 0.0237(14) Uani 1 1 d . . . . .
H30 H 1.0086 0.7814 0.3623 0.028 Uiso 1 1 calc R U . . .
C2S C 0.3357(6) 0.2898(5) 0.1061(5) 0.0451(19) Uani 1 1 d . . . . .
H2SA H 0.3753 0.2244 0.1078 0.054 Uiso 1 1 calc R U . . .
H2SB H 0.3596 0.3222 0.0522 0.054 Uiso 1 1 calc R U . . .
Cl2S Cl 1.11242(16) 0.13950(13) 0.34309(15) 0.0603(6) Uani 1 1 d . . . . .
C31 C 1.0560(4) 0.7053(4) 0.1976(3) 0.0150(12) Uani 1 1 d . . . . .
C32 C 1.1436(4) 0.7365(4) 0.1812(3) 0.0198(13) Uani 1 1 d . . . . .
H32 H 1.1362 0.7990 0.1825 0.024 Uiso 1 1 calc R U . . .
C33 C 1.2413(5) 0.6766(4) 0.1630(3) 0.0236(14) Uani 1 1 d . . . . .
H33 H 1.3010 0.6979 0.1514 0.028 Uiso 1 1 calc R U . . .
C34 C 1.2517(5) 0.5846(4) 0.1619(3) 0.0220(13) Uani 1 1 d . . . . .
H34 H 1.3185 0.5434 0.1488 0.026 Uiso 1 1 calc R U . . .
C35 C 1.1656(5) 0.5539(4) 0.1797(3) 0.0224(14) Uani 1 1 d . . . . .
H35 H 1.1729 0.4912 0.1797 0.027 Uiso 1 1 calc R U . . .
C36 C 1.0672(4) 0.6145(4) 0.1977(3) 0.0172(12) Uani 1 1 d . . . . .
H36 H 1.0077 0.5928 0.2102 0.021 Uiso 1 1 calc R U . . .
C37 C 0.5701(4) 0.6088(4) 0.2359(3) 0.0172(12) Uani 1 1 d . . . . .
C38 C 0.6114(4) 0.5186(4) 0.2688(4) 0.0195(13) Uani 1 1 d . . . . .
H38 H 0.6382 0.5044 0.3209 0.023 Uiso 1 1 calc R U . . .
C39 C 0.6134(5) 0.4494(4) 0.2254(4) 0.0259(14) Uani 1 1 d . . . . .
H39 H 0.6428 0.3878 0.2477 0.031 Uiso 1 1 calc R U . . .
C40 C 0.5735(5) 0.4683(4) 0.1502(4) 0.0267(14) Uani 1 1 d . . . . .
H40 H 0.5746 0.4200 0.1215 0.032 Uiso 1 1 calc R U . . .
Cl3S Cl 0.36209(17) 0.33287(14) 0.18805(14) 0.0617(7) Uani 1 1 d . . . . .
C41 C 0.5317(5) 0.5579(4) 0.1168(4) 0.0245(14) Uani 1 1 d . . . . .
H41 H 0.5040 0.5711 0.0651 0.029 Uiso 1 1 calc R U . . .
C42 C 0.5302(4) 0.6292(4) 0.1590(3) 0.0200(13) Uani 1 1 d . . . . .
H42 H 0.5024 0.6908 0.1358 0.024 Uiso 1 1 calc R U . . .
C43 C 0.4448(4) 0.7810(3) 0.2955(3) 0.0146(12) Uani 1 1 d . . . . .
C44 C 0.3589(4) 0.7482(4) 0.3075(4) 0.0214(13) Uani 1 1 d . . . . .
H44 H 0.3681 0.6858 0.3041 0.026 Uiso 1 1 calc R U . . .
C45 C 0.2595(5) 0.8068(4) 0.3245(3) 0.0219(13) Uani 1 1 d . . . . .
H45 H 0.2006 0.7845 0.3337 0.026 Uiso 1 1 calc R U . . .
C46 C 0.2467(4) 0.8986(4) 0.3280(3) 0.0216(13) Uani 1 1 d . . . . .
H46 H 0.1789 0.9390 0.3393 0.026 Uiso 1 1 calc R U . . .
C47 C 0.3317(4) 0.9305(4) 0.3150(3) 0.0207(13) Uani 1 1 d . . . . .
H47 H 0.3227 0.9930 0.3172 0.025 Uiso 1 1 calc R U . . .
C48 C 0.4315(4) 0.8714(4) 0.2986(3) 0.0181(12) Uani 1 1 d . . . . .
H48 H 0.4903 0.8938 0.2897 0.022 Uiso 1 1 calc R U . . .
C49 C 0.8451(4) 0.5352(3) 0.2474(3) 0.0148(12) Uani 1 1 d . . . . .
H49 H 0.8409 0.5368 0.3058 0.018 Uiso 1 1 calc R U . . .
C50 C 0.8838(4) 0.4523(4) 0.2190(3) 0.0167(12) Uani 1 1 d . . . . .
H50 H 0.9066 0.3989 0.2572 0.020 Uiso 1 1 calc R U . . .
Cl4S Cl 0.20207(14) 0.30153(12) 0.11110(11) 0.0407(4) Uani 1 1 d . . . . .
C51 C 0.8901(4) 0.4456(4) 0.1331(3) 0.0178(7) Uani 1 1 d . . . . .
C52 C 0.8556(4) 0.5299(4) 0.0818(3) 0.0178(7) Uani 1 1 d . . . . .
H52 H 0.8591 0.5307 0.0230 0.021 Uiso 1 1 calc R U . . .
C53 C 0.8174(4) 0.6098(4) 0.1155(3) 0.0178(7) Uani 1 1 d . . . . .
H53 H 0.7931 0.6644 0.0789 0.021 Uiso 1 1 calc R U . . .
C54 C 0.9484(5) 0.2800(4) 0.1585(4) 0.0256(14) Uani 1 1 d . . . . .
H54A H 0.9802 0.2292 0.1255 0.038 Uiso 1 1 calc R U . . .
H54B H 0.8832 0.2730 0.1912 0.038 Uiso 1 1 calc R U . . .
H54C H 0.9961 0.2803 0.1967 0.038 Uiso 1 1 calc R U . . .
C55 C 0.9284(5) 0.3619(4) 0.0137(4) 0.0307(16) Uani 1 1 d . . . . .
H55A H 0.9683 0.4012 -0.0204 0.046 Uiso 1 1 calc R U . . .
H55B H 0.8570 0.3827 -0.0001 0.046 Uiso 1 1 calc R U . . .
H55C H 0.9609 0.2989 0.0020 0.046 Uiso 1 1 calc R U . . .
C56 C 0.6486(4) 0.9574(3) 0.2529(3) 0.0153(12) Uani 1 1 d . . . . .
H56 H 0.6478 0.9564 0.1950 0.018 Uiso 1 1 calc R U . . .
C57 C 0.6110(4) 1.0396(3) 0.2824(3) 0.0163(12) Uani 1 1 d . . . . .
H57 H 0.5843 1.0933 0.2455 0.020 Uiso 1 1 calc R U . . .
C58 C 0.6117(4) 1.0452(4) 0.3676(3) 0.0170(12) Uani 1 1 d . . . . .
C59 C 0.6524(5) 0.9618(4) 0.4170(3) 0.0219(13) Uani 1 1 d . . . . .
H59 H 0.6550 0.9609 0.4749 0.026 Uiso 1 1 calc R U . . .
C60 C 0.6882(4) 0.8820(4) 0.3825(3) 0.0177(12) Uani 1 1 d . . . . .
H60 H 0.7153 0.8272 0.4179 0.021 Uiso 1 1 calc R U . . .
C61 C 0.5463(5) 1.2118(4) 0.3461(4) 0.0259(14) Uani 1 1 d . . . . .
H61A H 0.6091 1.2240 0.3134 0.039 Uiso 1 1 calc R U . . .
H61B H 0.5107 1.2607 0.3808 0.039 Uiso 1 1 calc R U . . .
H61C H 0.4997 1.2092 0.3079 0.039 Uiso 1 1 calc R U . . .
C62 C 0.5794(5) 1.1264(4) 0.4886(4) 0.0278(15) Uani 1 1 d . . . . .
H62A H 0.6522 1.1075 0.4987 0.042 Uiso 1 1 calc R U . . .
H62B H 0.5435 1.0845 0.5237 0.042 Uiso 1 1 calc R U . . .
H62C H 0.5454 1.1884 0.5025 0.042 Uiso 1 1 calc R U . . .
C63 C 0.7287(6) 0.1839(6) 0.0756(5) 0.048(2) Uani 1 1 d . . . . .
C64 C 0.7949(5) 0.2657(4) 0.4361(4) 0.0258(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
Ge01 C1 1.975(5) . ?
Ge01 C2 1.980(5) . ?
Ge01 N1 2.157(4) . ?
Ge01 N2 2.234(4) . ?
Ge01 P2 2.5974(16) . ?
Ge01 P1 2.6242(16) . ?
S1 O1 1.414(5) . ?
S1 O2 1.435(5) . ?
S1 O3 1.479(5) . ?
S1 C63 1.764(8) . ?
P1 C9 1.802(5) . ?
P1 C25 1.809(5) . ?
P1 C31 1.825(5) . ?
C1 C3 1.393(7) . ?
C1 C10 1.422(8) . ?
N1 C53 1.347(6) . ?
N1 C49 1.366(7) . ?
F1 C63 1.407(9) . ?
C3 C4 1.409(7) . ?
C3 H3 0.9500 . ?
N3 C51 1.335(7) . ?
N3 C55 1.453(7) . ?
N3 C54 1.465(7) . ?
F3 C63 1.327(8) . ?
O4 S2 1.440(5) . ?
F4 C64 1.344(7) . ?
N4 C58 1.345(7) . ?
N4 C62 1.461(7) . ?
N4 C61 1.466(7) . ?
C4 C5 1.383(8) . ?
C4 H4 0.9500 . ?
C7 C6 1.381(8) . ?
C7 C8 1.412(8) . ?
C7 H7 0.9500 . ?
C6 C11 1.406(8) . ?
C6 C13 1.505(8) . ?
F6 C64 1.311(7) . ?
O6 S2 1.444(4) . ?
C5 C11 1.402(8) . ?
C5 C12 1.518(7) . ?
F5 C64 1.332(7) . ?
O5 S2 1.420(4) . ?
C9 C8 1.386(8) . ?
C9 C10 1.423(7) . ?
C8 H8 0.9500 . ?
C10 C11 1.413(7) . ?
C14 C2 1.388(8) . ?
C14 C15 1.418(7) . ?
C14 H14 0.9500 . ?
C13 C12 1.543(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 C18 1.383(8) . ?
C17 C22 1.402(8) . ?
C17 C24 1.520(7) . ?
C16 C15 1.387(8) . ?
C16 C22 1.404(8) . ?
C16 C23 1.509(7) . ?
C15 H15 0.9500 . ?
C18 C19 1.401(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(8) . ?
C19 H19 0.9500 . ?
C1S Cl1S 1.723(9) . ?
C1S Cl2S 1.746(9) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C20 C21 1.423(8) . ?
C20 P2 1.797(5) . ?
C21 C2 1.413(8) . ?
C21 C22 1.414(7) . ?
C23 C24 1.552(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.399(8) . ?
C25 C30 1.401(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.384(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(8) . ?
C29 H29 0.9500 . ?
P2 C43 1.825(5) . ?
P2 C37 1.826(5) . ?
S2 C64 1.808(6) . ?
N2 C60 1.352(7) . ?
N2 C56 1.367(7) . ?
F2 C63 1.318(9) . ?
C30 H30 0.9500 . ?
C2S Cl3S 1.736(7) . ?
C2S Cl4S 1.764(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C31 C36 1.374(7) . ?
C31 C32 1.393(8) . ?
C32 C33 1.385(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.386(8) . ?
C37 C42 1.403(8) . ?
C38 C39 1.383(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.378(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.401(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.370(7) . ?
C43 C44 1.391(8) . ?
C44 C45 1.391(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.368(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.363(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.410(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.419(8) . ?
C52 C53 1.363(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.362(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.411(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.409(8) . ?
C59 C60 1.368(7) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 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
C1 Ge01 C2 177.78(19) . . ?
C1 Ge01 N1 91.70(18) . . ?
C2 Ge01 N1 90.42(17) . . ?
C1 Ge01 N2 88.13(18) . . ?
C2 Ge01 N2 89.74(17) . . ?
N1 Ge01 N2 179.04(17) . . ?
C1 Ge01 P2 97.09(16) . . ?
C2 Ge01 P2 83.70(16) . . ?
N1 Ge01 P2 86.19(13) . . ?
N2 Ge01 P2 94.77(12) . . ?
C1 Ge01 P1 83.45(16) . . ?
C2 Ge01 P1 95.76(16) . . ?
N1 Ge01 P1 93.74(13) . . ?
N2 Ge01 P1 85.30(12) . . ?
P2 Ge01 P1 179.46(5) . . ?
O1 S1 O2 115.6(3) . . ?
O1 S1 O3 113.3(3) . . ?
O2 S1 O3 115.4(3) . . ?
O1 S1 C63 106.5(4) . . ?
O2 S1 C63 104.0(3) . . ?
O3 S1 C63 99.9(4) . . ?
C9 P1 C25 107.2(2) . . ?
C9 P1 C31 105.8(2) . . ?
C25 P1 C31 105.8(2) . . ?
C9 P1 Ge01 94.30(18) . . ?
C25 P1 Ge01 114.68(18) . . ?
C31 P1 Ge01 126.59(19) . . ?
C3 C1 C10 118.1(5) . . ?
C3 C1 Ge01 122.4(4) . . ?
C10 C1 Ge01 119.5(4) . . ?
C53 N1 C49 115.4(4) . . ?
C53 N1 Ge01 122.9(3) . . ?
C49 N1 Ge01 121.7(3) . . ?
C1 C3 C4 123.7(5) . . ?
C1 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C51 N3 C55 121.0(5) . . ?
C51 N3 C54 120.3(5) . . ?
C55 N3 C54 117.7(4) . . ?
C58 N4 C62 120.3(5) . . ?
C58 N4 C61 121.0(5) . . ?
C62 N4 C61 117.9(4) . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C7 C8 118.6(5) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C6 C11 119.0(5) . . ?
C7 C6 C13 132.5(5) . . ?
C11 C6 C13 108.5(5) . . ?
C4 C5 C11 117.9(5) . . ?
C4 C5 C12 133.0(5) . . ?
C11 C5 C12 109.1(5) . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 P1 124.3(4) . . ?
C10 C9 P1 116.0(4) . . ?
C9 C8 C7 122.8(5) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C11 C10 C1 117.0(5) . . ?
C11 C10 C9 116.4(5) . . ?
C1 C10 C9 126.6(5) . . ?
C5 C11 C6 112.2(5) . . ?
C5 C11 C10 124.3(5) . . ?
C6 C11 C10 123.5(5) . . ?
C2 C14 C15 123.8(5) . . ?
C2 C14 H14 118.1 . . ?
C15 C14 H14 118.1 . . ?
C6 C13 C12 105.9(5) . . ?
C6 C13 H13A 110.6 . . ?
C12 C13 H13A 110.6 . . ?
C6 C13 H13B 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.7 . . ?
C5 C12 C13 104.3(5) . . ?
C5 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
C5 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C18 C17 C22 118.7(5) . . ?
C18 C17 C24 132.2(5) . . ?
C22 C17 C24 109.0(5) . . ?
C15 C16 C22 118.3(5) . . ?
C15 C16 C23 132.3(5) . . ?
C22 C16 C23 109.3(5) . . ?
C16 C15 C14 118.1(5) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C18 C19 118.8(5) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 122.8(6) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
Cl1S C1S Cl2S 115.3(5) . . ?
Cl1S C1S H1SA 108.4 . . ?
Cl2S C1S H1SA 108.4 . . ?
Cl1S C1S H1SB 108.4 . . ?
Cl2S C1S H1SB 108.4 . . ?
H1SA C1S H1SB 107.5 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 P2 124.5(4) . . ?
C21 C20 P2 115.6(4) . . ?
C2 C21 C22 117.0(5) . . ?
C2 C21 C20 127.0(5) . . ?
C22 C21 C20 115.9(5) . . ?
C17 C22 C16 112.0(5) . . ?
C17 C22 C21 123.8(5) . . ?
C16 C22 C21 124.1(5) . . ?
C16 C23 C24 104.9(5) . . ?
C16 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C16 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C26 C25 C30 118.6(5) . . ?
C26 C25 P1 121.0(4) . . ?
C30 C25 P1 120.0(4) . . ?
C17 C24 C23 104.7(5) . . ?
C17 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C17 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C27 C26 C25 120.2(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 121.0(6) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C14 C2 C21 118.7(5) . . ?
C14 C2 Ge01 122.8(4) . . ?
C21 C2 Ge01 118.5(4) . . ?
C20 P2 C43 104.9(2) . . ?
C20 P2 C37 107.0(2) . . ?
C43 P2 C37 106.3(2) . . ?
C20 P2 Ge01 94.61(18) . . ?
C43 P2 Ge01 126.68(18) . . ?
C37 P2 Ge01 114.54(18) . . ?
O5 S2 O4 114.9(3) . . ?
O5 S2 O6 117.3(3) . . ?
O4 S2 O6 112.9(3) . . ?
O5 S2 C64 105.0(3) . . ?
O4 S2 C64 103.7(3) . . ?
O6 S2 C64 100.4(3) . . ?
C60 N2 C56 115.4(4) . . ?
C60 N2 Ge01 121.9(3) . . ?
C56 N2 Ge01 122.7(3) . . ?
C29 C30 C25 120.2(6) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
Cl3S C2S Cl4S 112.3(4) . . ?
Cl3S C2S H2SA 109.1 . . ?
Cl4S C2S H2SA 109.1 . . ?
Cl3S C2S H2SB 109.1 . . ?
Cl4S C2S H2SB 109.1 . . ?
H2SA C2S H2SB 107.9 . . ?
C36 C31 C32 119.8(5) . . ?
C36 C31 P1 119.5(4) . . ?
C32 C31 P1 120.6(4) . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.7(6) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.2(6) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C42 119.8(5) . . ?
C38 C37 P2 120.8(4) . . ?
C42 C37 P2 119.2(4) . . ?
C39 C38 C37 119.8(5) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C38 121.1(6) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 119.8(5) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C41 C42 C37 119.4(5) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
C48 C43 C44 120.1(5) . . ?
C48 C43 P2 119.7(4) . . ?
C44 C43 P2 119.9(4) . . ?
C43 C44 C45 119.9(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C44 C45 C46 119.6(6) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 120.1(5) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C43 C48 C47 120.1(5) . . ?
C43 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 N1 124.4(5) . . ?
C50 C49 H49 117.8 . . ?
N1 C49 H49 117.8 . . ?
C49 C50 C51 120.3(5) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
N3 C51 C50 122.8(5) . . ?
N3 C51 C52 122.3(5) . . ?
C50 C51 C52 114.9(5) . . ?
C53 C52 C51 120.9(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
N1 C53 C52 124.0(5) . . ?
N1 C53 H53 118.0 . . ?
C52 C53 H53 118.0 . . ?
N3 C54 H54A 109.5 . . ?
N3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N3 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N2 124.3(5) . . ?
C57 C56 H56 117.8 . . ?
N2 C56 H56 117.8 . . ?
C56 C57 C58 120.2(5) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
N4 C58 C59 121.8(5) . . ?
N4 C58 C57 122.7(5) . . ?
C59 C58 C57 115.5(5) . . ?
C60 C59 C58 120.7(5) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
N2 C60 C59 124.0(5) . . ?
N2 C60 H60 118.0 . . ?
C59 C60 H60 118.0 . . ?
N4 C61 H61A 109.5 . . ?
N4 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N4 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N4 C62 H62A 109.5 . . ?
N4 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N4 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
F2 C63 F3 106.7(7) . . ?
F2 C63 F1 107.2(6) . . ?
F3 C63 F1 106.4(6) . . ?
F2 C63 S1 114.4(6) . . ?
F3 C63 S1 114.4(5) . . ?
F1 C63 S1 107.3(6) . . ?
F6 C64 F5 108.1(5) . . ?
F6 C64 F4 105.9(5) . . ?
F5 C64 F4 107.1(5) . . ?
F6 C64 S2 111.9(4) . . ?
F5 C64 S2 112.2(4) . . ?
F4 C64 S2 111.3(4) . . ?

_refine_diff_density_max         2.388
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_TRY_a_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2256466'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-11-16 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         'C48 H38 Ge P2, 0.5(C14)'
_chemical_formula_sum            'C55 H38 Ge P2'
_chemical_formula_weight         833.38

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'
P P 0.1023 0.0942 '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                   11.025(6)
_cell_length_b                   13.376(8)
_cell_length_c                   14.809(8)
_cell_angle_alpha                99.098(16)
_cell_angle_beta                 91.984(15)
_cell_angle_gamma                102.355(19)
_cell_volume                     2101(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.45

_exptl_crystal_description       block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.843
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33447
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.896
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25.028
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7377
_reflns_number_gt                5290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+2.1117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7377
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_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 0.30908(4) 0.66155(3) 0.39632(3) 0.02034(13) Uani 1 1 d . . . . .
H1 H 0.187(3) 0.588(3) 0.416(2) 0.027(10) Uiso 1 1 d . . . . .
P1 P 0.07026(9) 0.70201(7) 0.28481(7) 0.0247(2) Uani 1 1 d . . . . .
C1 C 0.2971(3) 0.8043(3) 0.4492(2) 0.0224(8) Uani 1 1 d . . . . .
P2 P 0.28423(9) 0.41826(7) 0.30749(6) 0.0218(2) Uani 1 1 d . . . . .
H2 H 0.434(3) 0.639(2) 0.463(2) 0.013(8) Uiso 1 1 d . . . . .
C2 C 0.3524(3) 0.6610(3) 0.2679(2) 0.0227(9) Uani 1 1 d . . . . .
C3 C 0.3850(4) 0.8501(3) 0.5219(3) 0.0328(10) Uani 1 1 d . . . . .
H3 H 0.440893 0.810503 0.539678 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3965(4) 0.9521(3) 0.5710(3) 0.0504(13) Uani 1 1 d . . . . .
H4 H 0.457830 0.978814 0.620565 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3193(4) 1.0107(3) 0.5467(3) 0.0386(11) Uani 1 1 d . . . . .
C6 C 0.1582(3) 1.0390(3) 0.4545(3) 0.0272(9) Uani 1 1 d . . . . .
C7 C 0.0611(3) 1.0078(3) 0.3885(3) 0.0290(9) Uani 1 1 d . . . . .
H7 H 0.010543 1.054001 0.375966 0.035 Uiso 1 1 calc R U . . .
C8 C 0.0384(3) 0.9055(3) 0.3397(3) 0.0289(9) Uani 1 1 d . . . . .
H8 H -0.030010 0.883829 0.294990 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1102(3) 0.8339(3) 0.3531(3) 0.0248(9) Uani 1 1 d . . . . .
C10 C 0.2117(3) 0.8642(3) 0.4224(2) 0.0205(8) Uani 1 1 d . . . . .
C11 C 0.2293(3) 0.9675(3) 0.4719(3) 0.0248(9) Uani 1 1 d . . . . .
C12 C 0.2108(4) 1.1431(3) 0.5158(3) 0.0400(11) Uani 1 1 d . . . . .
H12A H 0.144077 1.169644 0.548259 0.048 Uiso 1 1 calc R U . . .
H12B H 0.252358 1.195005 0.479545 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3058(4) 1.1194(3) 0.5846(4) 0.0560(15) Uani 1 1 d . . . . .
H13A H 0.386648 1.169740 0.588232 0.067 Uiso 1 1 calc R U . . .
H13B H 0.274307 1.122345 0.646575 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3995(4) 0.7597(3) 0.2477(3) 0.0331(10) Uani 1 1 d . . . . .
H14 H 0.413535 0.816908 0.296643 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4040(4) 0.6995(3) 0.0875(3) 0.0290(9) Uani 1 1 d . . . . .
C15 C 0.4277(4) 0.7801(3) 0.1594(3) 0.0430(12) Uani 1 1 d . . . . .
H15 H 0.462517 0.848722 0.150076 0.052 Uiso 1 1 calc R U . . .
C17 C 0.3362(3) 0.5245(3) 0.0233(2) 0.0235(9) Uani 1 1 d . . . . .
C19 C 0.2743(3) 0.3947(3) 0.1156(3) 0.0270(9) Uani 1 1 d . . . . .
H19 H 0.246350 0.323165 0.119075 0.032 Uiso 1 1 calc R U . . .
C18 C 0.2926(3) 0.4219(3) 0.0284(3) 0.0278(9) Uani 1 1 d . . . . .
H18 H 0.275210 0.370573 -0.025419 0.033 Uiso 1 1 calc R U . . .
C1R C 0.6565(7) 0.9742(6) 0.0495(6) 0.033(2) Uani 0.5 1 d . . P . .
C2R C 0.7129(8) 1.0360(7) 0.1314(6) 0.040(2) Uani 0.5 1 d . . P . .
C29 C -0.2618(4) 0.5697(3) 0.3774(3) 0.0437(12) Uani 1 1 d . . . . .
H29 H -0.285603 0.530966 0.424921 0.052 Uiso 1 1 calc R U . . .
C28 C -0.3515(4) 0.5938(3) 0.3223(3) 0.0416(12) Uani 1 1 d . . . . .
H28 H -0.437169 0.571530 0.331810 0.050 Uiso 1 1 calc R U . . .
C27 C -0.3165(4) 0.6500(3) 0.2537(3) 0.0356(11) Uani 1 1 d . . . . .
H27 H -0.378761 0.664770 0.215112 0.043 Uiso 1 1 calc R U . . .
C26 C -0.1914(4) 0.6858(3) 0.2399(3) 0.0343(10) Uani 1 1 d . . . . .
H26 H -0.168762 0.726040 0.193155 0.041 Uiso 1 1 calc R U . . .
C25 C -0.0987(3) 0.6621(3) 0.2954(3) 0.0283(9) Uani 1 1 d . . . . .
C24 C 0.3682(4) 0.5791(3) -0.0578(2) 0.0282(9) Uani 1 1 d . . . . .
H24A H 0.293650 0.570179 -0.100039 0.034 Uiso 1 1 calc R U . . .
H24B H 0.432930 0.551542 -0.092070 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4175(4) 0.6954(3) -0.0149(3) 0.0347(10) Uani 1 1 d . . . . .
H23A H 0.505757 0.719443 -0.027227 0.042 Uiso 1 1 calc R U . . .
H23B H 0.367690 0.739394 -0.039927 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3568(3) 0.5985(3) 0.1047(2) 0.0207(8) Uani 1 1 d . . . . .
C21 C 0.3338(3) 0.5744(3) 0.1937(2) 0.0183(8) Uani 1 1 d . . . . .
C20 C 0.2942(3) 0.4650(3) 0.1966(2) 0.0208(8) Uani 1 1 d . . . . .
C3R C 0.8246(10) 1.0257(9) 0.1688(7) 0.047(2) Uani 0.5 1 d . . P . .
C39 C -0.0478(4) 0.2996(3) 0.4079(3) 0.0406(11) Uani 1 1 d . . . . .
H39 H -0.072190 0.267452 0.459208 0.049 Uiso 1 1 calc R U . . .
C38 C 0.0775(4) 0.3292(3) 0.3928(3) 0.0344(10) Uani 1 1 d . . . . .
H38 H 0.138360 0.318614 0.435197 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1158(3) 0.3741(3) 0.3167(2) 0.0244(9) Uani 1 1 d . . . . .
C36 C 0.1365(5) 0.8183(4) 0.1409(3) 0.0575(15) Uani 1 1 d . . . . .
H36 H 0.171295 0.876399 0.186890 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1461(5) 0.8283(4) 0.0496(3) 0.0643(16) Uani 1 1 d . . . . .
H35 H 0.186360 0.892898 0.034080 0.077 Uiso 1 1 calc R U . . .
C34 C 0.0979(4) 0.7459(3) -0.0183(3) 0.0402(11) Uani 1 1 d . . . . .
H34 H 0.104366 0.752656 -0.080931 0.048 Uiso 1 1 calc R U . . .
C33 C 0.0400(4) 0.6532(3) 0.0057(3) 0.0414(11) Uani 1 1 d . . . . .
H33 H 0.005988 0.595423 -0.040866 0.050 Uiso 1 1 calc R U . . .
C32 C 0.0307(4) 0.6430(3) 0.0968(3) 0.0359(10) Uani 1 1 d . . . . .
H32 H -0.008498 0.577910 0.111903 0.043 Uiso 1 1 calc R U . . .
C31 C 0.0778(3) 0.7264(3) 0.1669(3) 0.0269(9) Uani 1 1 d . . . . .
C30 C -0.1361(4) 0.6025(3) 0.3628(3) 0.0358(10) Uani 1 1 d . . . . .
H30 H -0.074915 0.583820 0.399574 0.043 Uiso 1 1 calc R U . . .
C4R C 0.8849(12) 0.9494(10) 0.1258(9) 0.049(3) Uani 0.5 1 d . . P . .
C48 C 0.2629(5) 0.1973(3) 0.2741(4) 0.0559(15) Uani 1 1 d . . . . .
H48 H 0.176831 0.188788 0.283766 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3138(6) 0.1107(4) 0.2562(4) 0.077(2) Uani 1 1 d . . . . .
H47 H 0.262112 0.043938 0.255987 0.092 Uiso 1 1 calc R U . . .
C46 C 0.4338(5) 0.1181(4) 0.2393(3) 0.0508(14) Uani 1 1 d . . . . .
H46 H 0.465827 0.057445 0.224710 0.061 Uiso 1 1 calc R U . . .
C45 C 0.5098(4) 0.2151(4) 0.2434(3) 0.0471(12) Uani 1 1 d . . . . .
H45 H 0.595210 0.221976 0.232163 0.056 Uiso 1 1 calc R U . . .
C44 C 0.4613(4) 0.3024(3) 0.2640(3) 0.0393(11) Uani 1 1 d . . . . .
H44 H 0.514995 0.369139 0.268814 0.047 Uiso 1 1 calc R U . . .
C43 C 0.3353(3) 0.2950(3) 0.2780(2) 0.0238(9) Uani 1 1 d . . . . .
C42 C 0.0247(4) 0.3915(3) 0.2577(3) 0.0291(9) Uani 1 1 d . . . . .
H42 H 0.048422 0.422961 0.205886 0.035 Uiso 1 1 calc R U . . .
C41 C -0.1010(4) 0.3635(3) 0.2733(3) 0.0366(10) Uani 1 1 d . . . . .
H41 H -0.161943 0.376443 0.232431 0.044 Uiso 1 1 calc R U . . .
C40 C -0.1374(4) 0.3172(3) 0.3477(3) 0.0405(11) Uani 1 1 d . . . . .
H40 H -0.223256 0.297395 0.357757 0.049 Uiso 1 1 calc R U . . .
C5R C 0.8276(12) 0.8859(11) 0.0422(11) 0.048(4) Uani 0.5 1 d . . P . .
C6R C 0.7142(8) 0.8967(6) 0.0037(7) 0.040(2) Uani 0.5 1 d . . P . .
C7R C 0.5344(8) 0.9882(8) 0.0046(7) 0.039(2) Uani 0.5 1 d . . P . .
C1S C 0.8241(11) 0.9392(10) 0.0782(10) 0.040(3) Uani 0.5 1 d . . P . .
C2S C 0.7193(9) 0.9085(8) 0.1279(8) 0.059(3) Uani 0.5 1 d . . P . .
C3S C 0.7057(9) 0.9638(8) 0.2136(7) 0.053(3) Uani 0.5 1 d . . P . .
C4S C 0.7955(8) 1.0545(7) 0.2500(7) 0.047(2) Uani 0.5 1 d . . P . .
C5S C 0.8982(9) 1.0871(7) 0.2057(7) 0.041(2) Uani 0.5 1 d . . P . .
C6S C 0.9138(9) 1.0314(9) 0.1203(7) 0.051(3) Uani 0.5 1 d . . P . .
C7S C 0.8350(15) 0.8796(12) -0.0131(11) 0.084(6) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C2 1.977(4) . ?
Ge1 C1 1.979(4) . ?
Ge1 H1 1.56(3) . ?
Ge1 H2 1.77(3) . ?
P1 C31 1.828(4) . ?
P1 C25 1.843(4) . ?
P1 C9 1.844(4) . ?
C1 C3 1.393(5) . ?
C1 C10 1.443(5) . ?
P2 C37 1.841(4) . ?
P2 C20 1.846(4) . ?
P2 C43 1.847(4) . ?
C2 C14 1.394(5) . ?
C2 C21 1.439(5) . ?
C3 C4 1.418(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.350(6) . ?
C4 H4 0.9500 . ?
C5 C11 1.421(5) . ?
C5 C13 1.514(6) . ?
C6 C7 1.372(5) . ?
C6 C11 1.407(5) . ?
C6 C12 1.523(5) . ?
C7 C8 1.408(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.437(5) . ?
C10 C11 1.427(5) . ?
C12 C13 1.551(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.409(5) . ?
C14 H14 0.9500 . ?
C16 C15 1.364(5) . ?
C16 C22 1.406(5) . ?
C16 C23 1.521(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.369(5) . ?
C17 C22 1.411(5) . ?
C17 C24 1.516(5) . ?
C19 C20 1.382(5) . ?
C19 C18 1.406(5) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C1R C2R 1.397(12) . ?
C1R C6R 1.425(11) . ?
C1R C7R 1.541(11) . ?
C1R C2S 1.768(13) . ?
C2R C3R 1.376(13) . ?
C2R C3S 1.663(13) . ?
C2R C2S 1.715(13) . ?
C2R C4S 1.906(13) . ?
C29 C28 1.382(6) . ?
C29 C30 1.397(6) . ?
C29 H29 0.9500 . ?
C28 C27 1.375(6) . ?
C28 H28 0.9500 . ?
C27 C26 1.393(5) . ?
C27 H27 0.9500 . ?
C26 C25 1.409(6) . ?
C26 H26 0.9500 . ?
C25 C30 1.394(6) . ?
C24 C23 1.556(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22 C21 1.424(5) . ?
C21 C20 1.442(5) . ?
C3R C5S 1.084(12) . ?
C3R C6S 1.234(14) . ?
C3R C4S 1.277(13) . ?
C3R C4R 1.414(15) . ?
C3R C3S 1.617(14) . ?
C3R C1S 1.626(18) . ?
C3R C2S 1.745(15) . ?
C39 C38 1.390(6) . ?
C39 C40 1.390(6) . ?
C39 H39 0.9500 . ?
C38 C37 1.396(5) . ?
C38 H38 0.9500 . ?
C37 C42 1.390(5) . ?
C36 C31 1.380(6) . ?
C36 C35 1.384(6) . ?
C36 H36 0.9500 . ?
C35 C34 1.368(6) . ?
C35 H35 0.9500 . ?
C34 C33 1.374(6) . ?
C34 H34 0.9500 . ?
C33 C32 1.383(6) . ?
C33 H33 0.9500 . ?
C32 C31 1.393(5) . ?
C32 H32 0.9500 . ?
C30 H30 0.9500 . ?
C4R C1S 0.929(13) . ?
C4R C6S 1.091(13) . ?
C4R C5R 1.428(18) . ?
C4R C2S 1.793(16) . ?
C4R C5S 2.000(16) . ?
C48 C43 1.370(5) . ?
C48 C47 1.385(6) . ?
C48 H48 0.9500 . ?
C47 C46 1.340(7) . ?
C47 H47 0.9500 . ?
C46 C45 1.377(6) . ?
C46 H46 0.9500 . ?
C45 C44 1.381(6) . ?
C45 H45 0.9500 . ?
C44 C43 1.396(6) . ?
C44 H44 0.9500 . ?
C42 C41 1.393(5) . ?
C42 H42 0.9500 . ?
C41 C40 1.378(6) . ?
C41 H41 0.9500 . ?
C40 H40 0.9500 . ?
C5R C7S 0.819(15) . ?
C5R C1S 0.829(13) . ?
C5R C6R 1.401(16) . ?
C5R C2S 1.807(17) . ?
C6R C7S 1.422(18) . ?
C6R C1S 1.557(17) . ?
C6R C2S 1.819(15) . ?
C7R C7R 0.896(14) 2_675 ?
C1S C2S 1.413(15) . ?
C1S C6S 1.442(16) . ?
C1S C7S 1.480(16) . ?
C2S C3S 1.395(14) . ?
C3S C4S 1.409(13) . ?
C4S C5S 1.353(13) . ?
C5S C6S 1.400(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ge1 C1 107.99(15) . . ?
C2 Ge1 H1 118.6(12) . . ?
C1 Ge1 H1 106.7(12) . . ?
C2 Ge1 H2 110.1(10) . . ?
C1 Ge1 H2 104.1(10) . . ?
H1 Ge1 H2 108.5(15) . . ?
C31 P1 C25 102.54(17) . . ?
C31 P1 C9 102.97(17) . . ?
C25 P1 C9 102.67(17) . . ?
C3 C1 C10 117.9(3) . . ?
C3 C1 Ge1 113.1(3) . . ?
C10 C1 Ge1 129.0(3) . . ?
C37 P2 C20 103.76(16) . . ?
C37 P2 C43 102.75(17) . . ?
C20 P2 C43 100.83(16) . . ?
C14 C2 C21 117.6(3) . . ?
C14 C2 Ge1 113.7(3) . . ?
C21 C2 Ge1 128.6(2) . . ?
C1 C3 C4 124.2(4) . . ?
C1 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C11 118.4(4) . . ?
C4 C5 C13 132.5(4) . . ?
C11 C5 C13 109.1(3) . . ?
C7 C6 C11 119.0(3) . . ?
C7 C6 C12 131.7(3) . . ?
C11 C6 C12 109.3(3) . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C9 C8 C7 124.1(4) . . ?
C9 C8 H8 117.9 . . ?
C7 C8 H8 117.9 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 P1 119.8(3) . . ?
C10 C9 P1 121.4(3) . . ?
C11 C10 C9 115.2(3) . . ?
C11 C10 C1 115.9(3) . . ?
C9 C10 C1 128.8(3) . . ?
C6 C11 C5 111.2(3) . . ?
C6 C11 C10 124.5(3) . . ?
C5 C11 C10 124.3(3) . . ?
C6 C12 C13 104.4(3) . . ?
C6 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
C6 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C5 C13 C12 104.8(3) . . ?
C5 C13 H13A 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C5 C13 H13B 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C2 C14 C15 124.3(4) . . ?
C2 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C15 C16 C22 118.8(3) . . ?
C15 C16 C23 132.0(3) . . ?
C22 C16 C23 109.2(3) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C18 C17 C22 119.1(3) . . ?
C18 C17 C24 131.4(3) . . ?
C22 C17 C24 109.5(3) . . ?
C20 C19 C18 124.3(3) . . ?
C20 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 H18 121.0 . . ?
C19 C18 H18 121.0 . . ?
C2R C1R C6R 119.6(8) . . ?
C2R C1R C7R 122.4(8) . . ?
C6R C1R C7R 117.9(8) . . ?
C2R C1R C2S 64.4(6) . . ?
C6R C1R C2S 68.5(6) . . ?
C7R C1R C2S 144.1(7) . . ?
C3R C2R C1R 121.8(9) . . ?
C3R C2R C3S 63.5(7) . . ?
C1R C2R C3S 109.4(7) . . ?
C3R C2R C2S 67.7(7) . . ?
C1R C2R C2S 68.4(6) . . ?
C3S C2R C2S 48.7(5) . . ?
C3R C2R C4S 42.1(6) . . ?
C1R C2R C4S 152.1(8) . . ?
C3S C2R C4S 45.9(5) . . ?
C2S C2R C4S 83.8(6) . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C30 C25 C26 118.2(4) . . ?
C30 C25 P1 116.7(3) . . ?
C26 C25 P1 125.0(3) . . ?
C17 C24 C23 104.6(3) . . ?
C17 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C17 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
C16 C23 C24 104.9(3) . . ?
C16 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C16 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
C16 C22 C17 111.7(3) . . ?
C16 C22 C21 123.9(3) . . ?
C17 C22 C21 124.4(3) . . ?
C22 C21 C2 116.5(3) . . ?
C22 C21 C20 114.7(3) . . ?
C2 C21 C20 128.8(3) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 P2 120.0(3) . . ?
C21 C20 P2 120.5(3) . . ?
C5S C3R C6S 74.0(10) . . ?
C5S C3R C4S 69.4(9) . . ?
C6S C3R C4S 142.3(12) . . ?
C5S C3R C2R 127.0(11) . . ?
C6S C3R C2R 118.1(10) . . ?
C4S C3R C2R 91.7(8) . . ?
C5S C3R C4R 105.6(12) . . ?
C6S C3R C4R 48.1(7) . . ?
C4S C3R C4R 136.0(10) . . ?
C2R C3R C4R 120.4(11) . . ?
C5S C3R C3S 125.4(11) . . ?
C6S C3R C3S 153.8(11) . . ?
C4S C3R C3S 56.8(7) . . ?
C2R C3R C3S 67.0(7) . . ?
C4R C3R C3S 106.2(9) . . ?
C5S C3R C1S 131.9(11) . . ?
C6S C3R C1S 58.6(8) . . ?
C4S C3R C1S 153.0(10) . . ?
C2R C3R C1S 86.0(8) . . ?
C4R C3R C1S 34.7(6) . . ?
C3S C3R C1S 98.0(8) . . ?
C5S C3R C2S 165.7(11) . . ?
C6S C3R C2S 107.7(10) . . ?
C4S C3R C2S 105.5(9) . . ?
C2R C3R C2S 65.4(7) . . ?
C4R C3R C2S 68.2(8) . . ?
C3S C3R C2S 48.8(6) . . ?
C1S C3R C2S 49.4(6) . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C42 C37 C38 117.9(3) . . ?
C42 C37 P2 124.1(3) . . ?
C38 C37 P2 117.7(3) . . ?
C31 C36 C35 121.9(4) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C32 C31 121.3(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C36 C31 C32 116.7(4) . . ?
C36 C31 P1 125.4(3) . . ?
C32 C31 P1 117.6(3) . . ?
C25 C30 C29 121.2(4) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C1S C4R C6S 90.7(14) . . ?
C1S C4R C3R 85.2(14) . . ?
C6S C4R C3R 57.3(9) . . ?
C1S C4R C5R 33.4(11) . . ?
C6S C4R C5R 113.0(12) . . ?
C3R C4R C5R 118.0(12) . . ?
C1S C4R C2S 51.3(11) . . ?
C6S C4R C2S 112.1(11) . . ?
C3R C4R C2S 64.7(8) . . ?
C5R C4R C2S 67.2(9) . . ?
C1S C4R C5S 110.6(14) . . ?
C6S C4R C5S 42.3(8) . . ?
C3R C4R C5S 31.5(6) . . ?
C5R C4R C5S 143.5(10) . . ?
C2S C4R C5S 95.4(7) . . ?
C43 C48 C47 120.7(4) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C46 C47 C48 122.0(4) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C47 C46 C45 118.9(4) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C45 C44 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C44 C43 121.6(4) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C48 C43 C44 116.9(4) . . ?
C48 C43 P2 126.1(3) . . ?
C44 C43 P2 116.9(3) . . ?
C37 C42 C41 121.0(4) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C40 C41 C42 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C7S C5R C1S 128(3) . . ?
C7S C5R C6R 74.6(19) . . ?
C1S C5R C6R 84.4(16) . . ?
C7S C5R C4R 140(2) . . ?
C1S C5R C4R 38.1(12) . . ?
C6R C5R C4R 121.7(12) . . ?
C7S C5R C2S 142(2) . . ?
C1S C5R C2S 49.2(11) . . ?
C6R C5R C2S 67.7(7) . . ?
C4R C5R C2S 66.1(9) . . ?
C5R C6R C7S 33.7(7) . . ?
C5R C6R C1R 118.4(10) . . ?
C7S C6R C1R 139.9(10) . . ?
C5R C6R C1S 32.0(6) . . ?
C7S C6R C1S 59.4(7) . . ?
C1R C6R C1S 86.6(8) . . ?
C5R C6R C2S 66.8(8) . . ?
C7S C6R C2S 100.5(9) . . ?
C1R C6R C2S 64.7(6) . . ?
C1S C6R C2S 48.7(6) . . ?
C7R C7R C1R 161.0(18) 2_675 . ?
C5R C1S C4R 108(2) . . ?
C5R C1S C2S 104.4(15) . . ?
C4R C1S C2S 97.8(14) . . ?
C5R C1S C6S 134.7(16) . . ?
C4R C1S C6S 49.2(10) . . ?
C2S C1S C6S 116.3(12) . . ?
C5R C1S C7S 25.9(14) . . ?
C4R C1S C7S 121.8(16) . . ?
C2S C1S C7S 120.0(13) . . ?
C6S C1S C7S 123.7(11) . . ?
C5R C1S C6R 63.6(14) . . ?
C4R C1S C6R 166.9(15) . . ?
C2S C1S C6R 75.4(8) . . ?
C6S C1S C6R 143.8(10) . . ?
C7S C1S C6R 55.8(9) . . ?
C5R C1S C3R 164.9(18) . . ?
C4R C1S C3R 60.1(12) . . ?
C2S C1S C3R 69.7(8) . . ?
C6S C1S C3R 47.0(7) . . ?
C7S C1S C3R 168.0(11) . . ?
C6R C1S C3R 125.4(9) . . ?
C3S C2S C1S 121.3(11) . . ?
C3S C2S C2R 63.7(7) . . ?
C1S C2S C2R 81.5(8) . . ?
C3S C2S C3R 60.8(7) . . ?
C1S C2S C3R 60.9(8) . . ?
C2R C2S C3R 46.9(5) . . ?
C3S C2S C1R 104.0(8) . . ?
C1S C2S C1R 79.3(8) . . ?
C2R C2S C1R 47.3(5) . . ?
C3R C2S C1R 87.2(6) . . ?
C3S C2S C4R 98.4(9) . . ?
C1S C2S C4R 30.9(6) . . ?
C2R C2S C4R 87.3(7) . . ?
C3R C2S C4R 47.1(6) . . ?
C1R C2S C4R 105.2(7) . . ?
C3S C2S C5R 145.0(10) . . ?
C1S C2S C5R 26.4(6) . . ?
C2R C2S C5R 104.3(7) . . ?
C3R C2S C5R 86.6(7) . . ?
C1R C2S C5R 85.5(7) . . ?
C4R C2S C5R 46.7(6) . . ?
C3S C2S C6R 150.1(8) . . ?
C1S C2S C6R 55.9(8) . . ?
C2R C2S C6R 87.2(6) . . ?
C3R C2S C6R 105.0(7) . . ?
C1R C2S C6R 46.8(5) . . ?
C4R C2S C6R 86.3(7) . . ?
C5R C2S C6R 45.4(6) . . ?
C2S C3S C4S 119.5(10) . . ?
C2S C3S C3R 70.4(8) . . ?
C4S C3S C3R 49.4(6) . . ?
C2S C3S C2R 67.6(7) . . ?
C4S C3S C2R 76.2(7) . . ?
C3R C3S C2R 49.6(5) . . ?
C3R C4S C5S 48.5(7) . . ?
C3R C4S C3S 73.8(9) . . ?
C5S C4S C3S 121.6(10) . . ?
C3R C4S C2R 46.2(6) . . ?
C5S C4S C2R 83.3(7) . . ?
C3S C4S C2R 57.9(6) . . ?
C3R C5S C4S 62.1(8) . . ?
C3R C5S C6S 57.9(8) . . ?
C4S C5S C6S 119.3(10) . . ?
C3R C5S C4R 42.9(8) . . ?
C4S C5S C4R 94.2(8) . . ?
C6S C5S C4R 31.6(5) . . ?
C4R C6S C3R 74.6(10) . . ?
C4R C6S C5S 106.1(12) . . ?
C3R C6S C5S 48.1(7) . . ?
C4R C6S C1S 40.1(8) . . ?
C3R C6S C1S 74.4(10) . . ?
C5S C6S C1S 121.9(11) . . ?
C5R C7S C6R 71.7(17) . . ?
C5R C7S C1S 26.3(14) . . ?
C6R C7S C1S 64.8(10) . . ?

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
C10 C1 C3 C4 -0.3(6) . . . . ?
Ge1 C1 C3 C4 179.6(4) . . . . ?
C1 C3 C4 C5 -0.7(7) . . . . ?
C3 C4 C5 C11 -0.3(7) . . . . ?
C3 C4 C5 C13 179.0(5) . . . . ?
C11 C6 C7 C8 -1.1(6) . . . . ?
C12 C6 C7 C8 177.2(4) . . . . ?
C6 C7 C8 C9 -1.3(6) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
C7 C8 C9 P1 179.9(3) . . . . ?
C31 P1 C9 C8 58.1(3) . . . . ?
C25 P1 C9 C8 -48.2(3) . . . . ?
C31 P1 C9 C10 -123.9(3) . . . . ?
C25 P1 C9 C10 129.8(3) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
P1 C9 C10 C11 -178.1(3) . . . . ?
C8 C9 C10 C1 179.3(3) . . . . ?
P1 C9 C10 C1 1.3(5) . . . . ?
C3 C1 C10 C11 2.2(5) . . . . ?
Ge1 C1 C10 C11 -177.7(3) . . . . ?
C3 C1 C10 C9 -177.1(4) . . . . ?
Ge1 C1 C10 C9 3.0(6) . . . . ?
C7 C6 C11 C5 -175.6(4) . . . . ?
C12 C6 C11 C5 5.8(5) . . . . ?
C7 C6 C11 C10 3.0(6) . . . . ?
C12 C6 C11 C10 -175.6(4) . . . . ?
C4 C5 C11 C6 -179.0(4) . . . . ?
C13 C5 C11 C6 1.6(5) . . . . ?
C4 C5 C11 C10 2.4(7) . . . . ?
C13 C5 C11 C10 -177.0(4) . . . . ?
C9 C10 C11 C6 -2.4(5) . . . . ?
C1 C10 C11 C6 178.2(3) . . . . ?
C9 C10 C11 C5 176.1(4) . . . . ?
C1 C10 C11 C5 -3.4(6) . . . . ?
C7 C6 C12 C13 171.2(4) . . . . ?
C11 C6 C12 C13 -10.4(5) . . . . ?
C4 C5 C13 C12 172.7(5) . . . . ?
C11 C5 C13 C12 -8.0(5) . . . . ?
C6 C12 C13 C5 10.8(5) . . . . ?
C21 C2 C14 C15 1.3(6) . . . . ?
Ge1 C2 C14 C15 -174.8(4) . . . . ?
C22 C16 C15 C14 -2.4(6) . . . . ?
C23 C16 C15 C14 176.9(4) . . . . ?
C2 C14 C15 C16 2.3(7) . . . . ?
C22 C17 C18 C19 -2.0(5) . . . . ?
C24 C17 C18 C19 178.5(4) . . . . ?
C20 C19 C18 C17 1.8(6) . . . . ?
C6R C1R C2R C3R 1.2(12) . . . . ?
C7R C1R C2R C3R -177.2(8) . . . . ?
C2S C1R C2R C3R 43.4(9) . . . . ?
C6R C1R C2R C3S -69.0(9) . . . . ?
C7R C1R C2R C3S 112.6(9) . . . . ?
C2S C1R C2R C3S -26.8(6) . . . . ?
C6R C1R C2R C2S -42.2(7) . . . . ?
C7R C1R C2R C2S 139.4(8) . . . . ?
C6R C1R C2R C4S -44.8(18) . . . . ?
C7R C1R C2R C4S 136.9(14) . . . . ?
C2S C1R C2R C4S -2.6(15) . . . . ?
C30 C29 C28 C27 -0.1(6) . . . . ?
C29 C28 C27 C26 -1.6(6) . . . . ?
C28 C27 C26 C25 1.6(6) . . . . ?
C27 C26 C25 C30 0.3(6) . . . . ?
C27 C26 C25 P1 179.2(3) . . . . ?
C31 P1 C25 C30 157.1(3) . . . . ?
C9 P1 C25 C30 -96.3(3) . . . . ?
C31 P1 C25 C26 -21.8(4) . . . . ?
C9 P1 C25 C26 84.8(4) . . . . ?
C18 C17 C24 C23 -177.7(4) . . . . ?
C22 C17 C24 C23 2.8(4) . . . . ?
C15 C16 C23 C24 -177.5(5) . . . . ?
C22 C16 C23 C24 1.8(4) . . . . ?
C17 C24 C23 C16 -2.7(4) . . . . ?
C15 C16 C22 C17 179.3(4) . . . . ?
C23 C16 C22 C17 -0.1(4) . . . . ?
C15 C16 C22 C21 -1.1(6) . . . . ?
C23 C16 C22 C21 179.5(3) . . . . ?
C18 C17 C22 C16 178.7(3) . . . . ?
C24 C17 C22 C16 -1.7(4) . . . . ?
C18 C17 C22 C21 -0.9(5) . . . . ?
C24 C17 C22 C21 178.7(3) . . . . ?
C16 C22 C21 C2 4.6(5) . . . . ?
C17 C22 C21 C2 -175.8(3) . . . . ?
C16 C22 C21 C20 -175.6(3) . . . . ?
C17 C22 C21 C20 3.9(5) . . . . ?
C14 C2 C21 C22 -4.5(5) . . . . ?
Ge1 C2 C21 C22 170.9(3) . . . . ?
C14 C2 C21 C20 175.8(4) . . . . ?
Ge1 C2 C21 C20 -8.8(6) . . . . ?
C18 C19 C20 C21 1.4(6) . . . . ?
C18 C19 C20 P2 -172.9(3) . . . . ?
C22 C21 C20 C19 -4.0(5) . . . . ?
C2 C21 C20 C19 175.7(4) . . . . ?
C22 C21 C20 P2 170.3(2) . . . . ?
C2 C21 C20 P2 -10.0(5) . . . . ?
C37 P2 C20 C19 -75.6(3) . . . . ?
C43 P2 C20 C19 30.6(3) . . . . ?
C37 P2 C20 C21 110.2(3) . . . . ?
C43 P2 C20 C21 -143.7(3) . . . . ?
C1R C2R C3R C5S 144.8(12) . . . . ?
C3S C2R C3R C5S -117.9(14) . . . . ?
C2S C2R C3R C5S -171.6(15) . . . . ?
C4S C2R C3R C5S -65.3(13) . . . . ?
C1R C2R C3R C6S 54.1(15) . . . . ?
C3S C2R C3R C6S 151.5(13) . . . . ?
C2S C2R C3R C6S 97.8(12) . . . . ?
C4S C2R C3R C6S -156.0(16) . . . . ?
C1R C2R C3R C4S -149.9(9) . . . . ?
C3S C2R C3R C4S -52.6(7) . . . . ?
C2S C2R C3R C4S -106.3(8) . . . . ?
C1R C2R C3R C4R -1.5(15) . . . . ?
C3S C2R C3R C4R 95.8(11) . . . . ?
C2S C2R C3R C4R 42.1(10) . . . . ?
C4S C2R C3R C4R 148.4(14) . . . . ?
C1R C2R C3R C3S -97.3(9) . . . . ?
C2S C2R C3R C3S -53.7(6) . . . . ?
C4S C2R C3R C3S 52.6(7) . . . . ?
C1R C2R C3R C1S 3.1(10) . . . . ?
C3S C2R C3R C1S 100.4(7) . . . . ?
C2S C2R C3R C1S 46.8(6) . . . . ?
C4S C2R C3R C1S 153.0(10) . . . . ?
C1R C2R C3R C2S -43.6(8) . . . . ?
C3S C2R C3R C2S 53.7(6) . . . . ?
C4S C2R C3R C2S 106.3(8) . . . . ?
C40 C39 C38 C37 -1.7(6) . . . . ?
C39 C38 C37 C42 2.0(6) . . . . ?
C39 C38 C37 P2 176.0(3) . . . . ?
C20 P2 C37 C42 -9.3(4) . . . . ?
C43 P2 C37 C42 -114.0(3) . . . . ?
C20 P2 C37 C38 177.1(3) . . . . ?
C43 P2 C37 C38 72.4(3) . . . . ?
C31 C36 C35 C34 -0.6(9) . . . . ?
C36 C35 C34 C33 0.0(8) . . . . ?
C35 C34 C33 C32 -0.2(7) . . . . ?
C34 C33 C32 C31 1.0(7) . . . . ?
C35 C36 C31 C32 1.3(7) . . . . ?
C35 C36 C31 P1 175.1(4) . . . . ?
C33 C32 C31 C36 -1.5(6) . . . . ?
C33 C32 C31 P1 -175.8(3) . . . . ?
C25 P1 C31 C36 123.9(4) . . . . ?
C9 P1 C31 C36 17.5(4) . . . . ?
C25 P1 C31 C32 -62.4(3) . . . . ?
C9 P1 C31 C32 -168.7(3) . . . . ?
C26 C25 C30 C29 -2.0(6) . . . . ?
P1 C25 C30 C29 179.0(3) . . . . ?
C28 C29 C30 C25 2.0(6) . . . . ?
C5S C3R C4R C1S -144.5(13) . . . . ?
C6S C3R C4R C1S -93.9(13) . . . . ?
C4S C3R C4R C1S 139.2(16) . . . . ?
C2R C3R C4R C1S 8.1(15) . . . . ?
C3S C3R C4R C1S 80.5(12) . . . . ?
C2S C3R C4R C1S 49.2(11) . . . . ?
C5S C3R C4R C6S -50.6(12) . . . . ?
C4S C3R C4R C6S -126.9(18) . . . . ?
C2R C3R C4R C6S 102.0(13) . . . . ?
C3S C3R C4R C6S 174.4(12) . . . . ?
C1S C3R C4R C6S 93.9(13) . . . . ?
C2S C3R C4R C6S 143.1(11) . . . . ?
C5S C3R C4R C5R -151.2(12) . . . . ?
C6S C3R C4R C5R -100.6(13) . . . . ?
C4S C3R C4R C5R 132.5(15) . . . . ?
C2R C3R C4R C5R 1.4(16) . . . . ?
C3S C3R C4R C5R 73.8(12) . . . . ?
C1S C3R C4R C5R -6.7(10) . . . . ?
C2S C3R C4R C5R 42.5(11) . . . . ?
C5S C3R C4R C2S 166.3(11) . . . . ?
C6S C3R C4R C2S -143.1(11) . . . . ?
C4S C3R C4R C2S 90.0(16) . . . . ?
C2R C3R C4R C2S -41.1(9) . . . . ?
C3S C3R C4R C2S 31.3(7) . . . . ?
C1S C3R C4R C2S -49.2(11) . . . . ?
C6S C3R C4R C5S 50.6(12) . . . . ?
C4S C3R C4R C5S -76.3(16) . . . . ?
C2R C3R C4R C5S 152.6(16) . . . . ?
C3S C3R C4R C5S -135.0(13) . . . . ?
C1S C3R C4R C5S 144.5(13) . . . . ?
C2S C3R C4R C5S -166.3(11) . . . . ?
C43 C48 C47 C46 -2.1(9) . . . . ?
C48 C47 C46 C45 2.6(9) . . . . ?
C47 C46 C45 C44 -0.5(7) . . . . ?
C46 C45 C44 C43 -2.1(7) . . . . ?
C47 C48 C43 C44 -0.5(7) . . . . ?
C47 C48 C43 P2 -176.3(4) . . . . ?
C45 C44 C43 C48 2.6(6) . . . . ?
C45 C44 C43 P2 178.8(3) . . . . ?
C37 P2 C43 C48 -5.6(4) . . . . ?
C20 P2 C43 C48 -112.6(4) . . . . ?
C37 P2 C43 C44 178.6(3) . . . . ?
C20 P2 C43 C44 71.6(3) . . . . ?
C38 C37 C42 C41 -1.0(6) . . . . ?
P2 C37 C42 C41 -174.5(3) . . . . ?
C37 C42 C41 C40 -0.4(6) . . . . ?
C42 C41 C40 C39 0.8(6) . . . . ?
C38 C39 C40 C41 0.3(7) . . . . ?
C1S C4R C5R C7S 91(4) . . . . ?
C6S C4R C5R C7S 40(4) . . . . ?
C3R C4R C5R C7S 104(3) . . . . ?
C2S C4R C5R C7S 145(4) . . . . ?
C5S C4R C5R C7S 79(4) . . . . ?
C6S C4R C5R C1S -51.7(19) . . . . ?
C3R C4R C5R C1S 12.2(18) . . . . ?
C2S C4R C5R C1S 53.7(16) . . . . ?
C5S C4R C5R C1S -13(2) . . . . ?
C1S C4R C5R C6R -13.2(17) . . . . ?
C6S C4R C5R C6R -64.9(18) . . . . ?
C3R C4R C5R C6R -1.0(18) . . . . ?
C2S C4R C5R C6R 40.4(11) . . . . ?
C5S C4R C5R C6R -26(2) . . . . ?
C1S C4R C5R C2S -53.7(16) . . . . ?
C6S C4R C5R C2S -105.4(13) . . . . ?
C3R C4R C5R C2S -41.5(10) . . . . ?
C5S C4R C5R C2S -66.5(16) . . . . ?
C1S C5R C6R C7S 132(3) . . . . ?
C4R C5R C6R C7S 140(3) . . . . ?
C2S C5R C6R C7S 179.8(19) . . . . ?
C7S C5R C6R C1R -139.2(17) . . . . ?
C1S C5R C6R C1R -7.4(16) . . . . ?
C4R C5R C6R C1R 0.7(16) . . . . ?
C2S C5R C6R C1R 40.6(8) . . . . ?
C7S C5R C6R C1S -132(3) . . . . ?
C4R C5R C6R C1S 8.2(10) . . . . ?
C2S C5R C6R C1S 48.0(12) . . . . ?
C7S C5R C6R C2S -179.8(19) . . . . ?
C1S C5R C6R C2S -48.0(12) . . . . ?
C4R C5R C6R C2S -39.8(11) . . . . ?
C2R C1R C6R C5R -0.8(12) . . . . ?
C7R C1R C6R C5R 177.7(9) . . . . ?
C2S C1R C6R C5R -41.4(9) . . . . ?
C2R C1R C6R C7S -35.0(18) . . . . ?
C7R C1R C6R C7S 143.4(15) . . . . ?
C2S C1R C6R C7S -75.7(16) . . . . ?
C2R C1R C6R C1S -4.7(9) . . . . ?
C7R C1R C6R C1S 173.7(7) . . . . ?
C2S C1R C6R C1S -45.3(6) . . . . ?
C2R C1R C6R C2S 40.6(7) . . . . ?
C7R C1R C6R C2S -140.9(8) . . . . ?
C2R C1R C7R C7R -4(6) . . . 2_675 ?
C6R C1R C7R C7R 178(5) . . . 2_675 ?
C2S C1R C7R C7R 86(5) . . . 2_675 ?
C7S C5R C1S C4R -126(3) . . . . ?
C6R C5R C1S C4R 168.7(14) . . . . ?
C2S C5R C1S C4R 103.4(19) . . . . ?
C7S C5R C1S C2S 131(3) . . . . ?
C6R C5R C1S C2S 65.3(12) . . . . ?
C4R C5R C1S C2S -103.4(19) . . . . ?
C7S C5R C1S C6S -75(4) . . . . ?
C6R C5R C1S C6S -141(2) . . . . ?
C4R C5R C1S C6S 50.3(18) . . . . ?
C2S C5R C1S C6S 154(3) . . . . ?
C6R C5R C1S C7S -66(3) . . . . ?
C4R C5R C1S C7S 126(3) . . . . ?
C2S C5R C1S C7S -131(3) . . . . ?
C7S C5R C1S C6R 66(3) . . . . ?
C4R C5R C1S C6R -168.7(14) . . . . ?
C2S C5R C1S C6R -65.3(12) . . . . ?
C7S C5R C1S C3R -164(5) . . . . ?
C6R C5R C1S C3R 130(6) . . . . ?
C4R C5R C1S C3R -39(6) . . . . ?
C2S C5R C1S C3R 65(6) . . . . ?
C6S C4R C1S C5R 133.7(17) . . . . ?
C3R C4R C1S C5R -169.2(16) . . . . ?
C2S C4R C1S C5R -108.0(19) . . . . ?
C5S C4R C1S C5R 171.9(14) . . . . ?
C6S C4R C1S C2S -118.2(11) . . . . ?
C3R C4R C1S C2S -61.1(10) . . . . ?
C5R C4R C1S C2S 108.0(19) . . . . ?
C5S C4R C1S C2S -80.0(11) . . . . ?
C3R C4R C1S C6S 57.1(9) . . . . ?
C5R C4R C1S C6S -133.7(17) . . . . ?
C2S C4R C1S C6S 118.2(11) . . . . ?
C5S C4R C1S C6S 38.2(9) . . . . ?
C6S C4R C1S C7S 109.1(15) . . . . ?
C3R C4R C1S C7S 166.2(13) . . . . ?
C5R C4R C1S C7S -24.7(15) . . . . ?
C2S C4R C1S C7S -132.7(18) . . . . ?
C5S C4R C1S C7S 147.3(11) . . . . ?
C6S C4R C1S C6R -176(7) . . . . ?
C3R C4R C1S C6R -119(7) . . . . ?
C5R C4R C1S C6R 51(7) . . . . ?
C2S C4R C1S C6R -57(7) . . . . ?
C5S C4R C1S C6R -137(7) . . . . ?
C6S C4R C1S C3R -57.1(9) . . . . ?
C5R C4R C1S C3R 169.2(16) . . . . ?
C2S C4R C1S C3R 61.1(10) . . . . ?
C5S C4R C1S C3R -18.9(7) . . . . ?
C7S C6R C1S C5R -28.7(16) . . . . ?
C1R C6R C1S C5R 173.5(14) . . . . ?
C2S C6R C1S C5R 114.6(16) . . . . ?
C5R C6R C1S C4R -55(7) . . . . ?
C7S C6R C1S C4R -84(7) . . . . ?
C1R C6R C1S C4R 118(7) . . . . ?
C2S C6R C1S C4R 60(7) . . . . ?
C5R C6R C1S C2S -114.6(16) . . . . ?
C7S C6R C1S C2S -143.3(11) . . . . ?
C1R C6R C1S C2S 58.9(7) . . . . ?
C5R C6R C1S C6S 131(2) . . . . ?
C7S C6R C1S C6S 101.9(19) . . . . ?
C1R C6R C1S C6S -55.9(18) . . . . ?
C2S C6R C1S C6S -115(2) . . . . ?
C5R C6R C1S C7S 28.7(16) . . . . ?
C1R C6R C1S C7S -157.8(10) . . . . ?
C2S C6R C1S C7S 143.3(11) . . . . ?
C5R C6R C1S C3R -165.9(19) . . . . ?
C7S C6R C1S C3R 165.4(13) . . . . ?
C1R C6R C1S C3R 7.6(10) . . . . ?
C2S C6R C1S C3R -51.3(9) . . . . ?
C5S C3R C1S C5R 92(6) . . . . ?
C6S C3R C1S C5R 104(6) . . . . ?
C4S C3R C1S C5R -44(7) . . . . ?
C2R C3R C1S C5R -130(6) . . . . ?
C4R C3R C1S C5R 43(6) . . . . ?
C3S C3R C1S C5R -64(6) . . . . ?
C2S C3R C1S C5R -69(6) . . . . ?
C5S C3R C1S C4R 48.7(17) . . . . ?
C6S C3R C1S C4R 60.4(11) . . . . ?
C4S C3R C1S C4R -87(2) . . . . ?
C2R C3R C1S C4R -173.0(13) . . . . ?
C3S C3R C1S C4R -107.0(12) . . . . ?
C2S C3R C1S C4R -112.3(14) . . . . ?
C5S C3R C1S C2S 161.0(14) . . . . ?
C6S C3R C1S C2S 172.7(11) . . . . ?
C4S C3R C1S C2S 25(2) . . . . ?
C2R C3R C1S C2S -60.7(7) . . . . ?
C4R C3R C1S C2S 112.3(14) . . . . ?
C3S C3R C1S C2S 5.3(8) . . . . ?
C5S C3R C1S C6S -11.7(13) . . . . ?
C4S C3R C1S C6S -147(2) . . . . ?
C2R C3R C1S C6S 126.6(10) . . . . ?
C4R C3R C1S C6S -60.4(11) . . . . ?
C3S C3R C1S C6S -167.4(10) . . . . ?
C2S C3R C1S C6S -172.7(11) . . . . ?
C5S C3R C1S C7S -54(7) . . . . ?
C6S C3R C1S C7S -42(6) . . . . ?
C4S C3R C1S C7S 170(5) . . . . ?
C2R C3R C1S C7S 84(6) . . . . ?
C4R C3R C1S C7S -103(6) . . . . ?
C3S C3R C1S C7S 150(6) . . . . ?
C2S C3R C1S C7S 145(6) . . . . ?
C5S C3R C1S C6R -145.4(13) . . . . ?
C6S C3R C1S C6R -133.8(12) . . . . ?
C4S C3R C1S C6R 79(2) . . . . ?
C2R C3R C1S C6R -7.2(11) . . . . ?
C4R C3R C1S C6R 165.9(17) . . . . ?
C3S C3R C1S C6R 58.9(11) . . . . ?
C2S C3R C1S C6R 53.6(9) . . . . ?
C5R C1S C2S C3S 158.3(16) . . . . ?
C4R C1S C2S C3S 46.9(17) . . . . ?
C6S C1S C2S C3S -1.1(16) . . . . ?
C7S C1S C2S C3S -179.2(12) . . . . ?
C6R C1S C2S C3S -144.5(10) . . . . ?
C3R C1S C2S C3S -7.1(10) . . . . ?
C5R C1S C2S C2R -149.6(17) . . . . ?
C4R C1S C2S C2R 99.0(13) . . . . ?
C6S C1S C2S C2R 50.9(11) . . . . ?
C7S C1S C2S C2R -127.2(13) . . . . ?
C6R C1S C2S C2R -92.4(6) . . . . ?
C3R C1S C2S C2R 44.9(6) . . . . ?
C5R C1S C2S C3R 165.5(19) . . . . ?
C4R C1S C2S C3R 54.1(12) . . . . ?
C6S C1S C2S C3R 6.0(9) . . . . ?
C7S C1S C2S C3R -172.1(15) . . . . ?
C6R C1S C2S C3R -137.3(8) . . . . ?
C5R C1S C2S C1R -101.7(17) . . . . ?
C4R C1S C2S C1R 146.9(14) . . . . ?
C6S C1S C2S C1R 98.8(11) . . . . ?
C7S C1S C2S C1R -79.2(13) . . . . ?
C6R C1S C2S C1R -44.5(6) . . . . ?
C3R C1S C2S C1R 92.8(6) . . . . ?
C5R C1S C2S C4R 111(2) . . . . ?
C6S C1S C2S C4R -48.1(11) . . . . ?
C7S C1S C2S C4R 134(2) . . . . ?
C6R C1S C2S C4R 168.6(16) . . . . ?
C3R C1S C2S C4R -54.1(12) . . . . ?
C4R C1S C2S C5R -111(2) . . . . ?
C6S C1S C2S C5R -159(2) . . . . ?
C7S C1S C2S C5R 22.4(16) . . . . ?
C6R C1S C2S C5R 57.2(15) . . . . ?
C3R C1S C2S C5R -165.5(19) . . . . ?
C5R C1S C2S C6R -57.2(15) . . . . ?
C4R C1S C2S C6R -168.6(16) . . . . ?
C6S C1S C2S C6R 143.3(13) . . . . ?
C7S C1S C2S C6R -34.8(11) . . . . ?
C3R C1S C2S C6R 137.3(8) . . . . ?
C3R C2R C2S C3S 73.6(8) . . . . ?
C1R C2R C2S C3S -145.5(8) . . . . ?
C4S C2R C2S C3S 33.3(6) . . . . ?
C3R C2R C2S C1S -57.7(8) . . . . ?
C1R C2R C2S C1S 83.2(9) . . . . ?
C3S C2R C2S C1S -131.3(10) . . . . ?
C4S C2R C2S C1S -98.0(8) . . . . ?
C1R C2R C2S C3R 140.9(8) . . . . ?
C3S C2R C2S C3R -73.6(8) . . . . ?
C4S C2R C2S C3R -40.3(6) . . . . ?
C3R C2R C2S C1R -140.9(8) . . . . ?
C3S C2R C2S C1R 145.5(8) . . . . ?
C4S C2R C2S C1R 178.8(7) . . . . ?
C3R C2R C2S C4R -27.2(7) . . . . ?
C1R C2R C2S C4R 113.7(7) . . . . ?
C3S C2R C2S C4R -100.8(8) . . . . ?
C4S C2R C2S C4R -67.5(7) . . . . ?
C3R C2R C2S C5R -71.1(8) . . . . ?
C1R C2R C2S C5R 69.8(8) . . . . ?
C3S C2R C2S C5R -144.7(10) . . . . ?
C4S C2R C2S C5R -111.5(8) . . . . ?
C3R C2R C2S C6R -113.6(7) . . . . ?
C1R C2R C2S C6R 27.3(5) . . . . ?
C3S C2R C2S C6R 172.8(8) . . . . ?
C4S C2R C2S C6R -154.0(6) . . . . ?
C5S C3R C2S C3S 72(5) . . . . ?
C6S C3R C2S C3S 166.4(11) . . . . ?
C4S C3R C2S C3S 4.6(8) . . . . ?
C2R C3R C2S C3S -80.1(7) . . . . ?
C4R C3R C2S C3S 138.4(9) . . . . ?
C1S C3R C2S C3S 173.0(10) . . . . ?
C5S C3R C2S C1S -101(5) . . . . ?
C6S C3R C2S C1S -6.6(10) . . . . ?
C4S C3R C2S C1S -168.4(11) . . . . ?
C2R C3R C2S C1S 106.9(9) . . . . ?
C4R C3R C2S C1S -34.6(7) . . . . ?
C3S C3R C2S C1S -173.0(10) . . . . ?
C5S C3R C2S C2R 152(5) . . . . ?
C6S C3R C2S C2R -113.5(10) . . . . ?
C4S C3R C2S C2R 84.7(9) . . . . ?
C4R C3R C2S C2R -141.5(9) . . . . ?
C3S C3R C2S C2R 80.1(7) . . . . ?
C1S C3R C2S C2R -106.9(9) . . . . ?
C5S C3R C2S C1R 179(5) . . . . ?
C6S C3R C2S C1R -85.8(9) . . . . ?
C4S C3R C2S C1R 112.3(8) . . . . ?
C2R C3R C2S C1R 27.6(6) . . . . ?
C4R C3R C2S C1R -113.8(8) . . . . ?
C3S C3R C2S C1R 107.7(7) . . . . ?
C1S C3R C2S C1R -79.2(8) . . . . ?
C5S C3R C2S C4R -67(5) . . . . ?
C6S C3R C2S C4R 28.0(8) . . . . ?
C4S C3R C2S C4R -133.8(11) . . . . ?
C2R C3R C2S C4R 141.5(9) . . . . ?
C3S C3R C2S C4R -138.4(9) . . . . ?
C1S C3R C2S C4R 34.6(7) . . . . ?
C5S C3R C2S C5R -95(5) . . . . ?
C6S C3R C2S C5R -0.2(10) . . . . ?
C4S C3R C2S C5R -162.0(9) . . . . ?
C2R C3R C2S C5R 113.3(8) . . . . ?
C4R C3R C2S C5R -28.2(7) . . . . ?
C3S C3R C2S C5R -166.6(9) . . . . ?
C1S C3R C2S C5R 6.4(8) . . . . ?
C5S C3R C2S C6R -137(5) . . . . ?
C6S C3R C2S C6R -42.1(10) . . . . ?
C4S C3R C2S C6R 156.0(8) . . . . ?
C2R C3R C2S C6R 71.3(7) . . . . ?
C4R C3R C2S C6R -70.1(8) . . . . ?
C3S C3R C2S C6R 151.4(9) . . . . ?
C1S C3R C2S C6R -35.5(8) . . . . ?
C2R C1R C2S C3S 31.5(8) . . . . ?
C6R C1R C2S C3S 172.7(9) . . . . ?
C7R C1R C2S C3S -79.0(15) . . . . ?
C2R C1R C2S C1S -88.3(9) . . . . ?
C6R C1R C2S C1S 52.8(8) . . . . ?
C7R C1R C2S C1S 161.1(13) . . . . ?
C6R C1R C2S C2R 141.1(7) . . . . ?
C7R C1R C2S C2R -110.6(14) . . . . ?
C2R C1R C2S C3R -27.4(6) . . . . ?
C6R C1R C2S C3R 113.7(7) . . . . ?
C7R C1R C2S C3R -138.0(12) . . . . ?
C2R C1R C2S C4R -71.4(8) . . . . ?
C6R C1R C2S C4R 69.7(8) . . . . ?
C7R C1R C2S C4R 178.0(12) . . . . ?
C2R C1R C2S C5R -114.2(8) . . . . ?
C6R C1R C2S C5R 26.9(7) . . . . ?
C7R C1R C2S C5R 135.2(13) . . . . ?
C2R C1R C2S C6R -141.1(7) . . . . ?
C7R C1R C2S C6R 108.3(14) . . . . ?
C1S C4R C2S C3S -140.9(15) . . . . ?
C6S C4R C2S C3S -68.9(13) . . . . ?
C3R C4R C2S C3S -35.8(8) . . . . ?
C5R C4R C2S C3S -175.5(10) . . . . ?
C5S C4R C2S C3S -28.7(8) . . . . ?
C6S C4R C2S C1S 72.0(16) . . . . ?
C3R C4R C2S C1S 105.1(15) . . . . ?
C5R C4R C2S C1S -34.6(13) . . . . ?
C5S C4R C2S C1S 112.2(15) . . . . ?
C1S C4R C2S C2R -78.0(14) . . . . ?
C6S C4R C2S C2R -6.0(13) . . . . ?
C3R C4R C2S C2R 27.1(7) . . . . ?
C5R C4R C2S C2R -112.6(9) . . . . ?
C5S C4R C2S C2R 34.2(6) . . . . ?
C1S C4R C2S C3R -105.1(15) . . . . ?
C6S C4R C2S C3R -33.1(11) . . . . ?
C5R C4R C2S C3R -139.7(10) . . . . ?
C5S C4R C2S C3R 7.1(6) . . . . ?
C1S C4R C2S C1R -33.8(14) . . . . ?
C6S C4R C2S C1R 38.2(14) . . . . ?
C3R C4R C2S C1R 71.3(8) . . . . ?
C5R C4R C2S C1R -68.4(9) . . . . ?
C5S C4R C2S C1R 78.4(8) . . . . ?
C1S C4R C2S C5R 34.6(13) . . . . ?
C6S C4R C2S C5R 106.6(14) . . . . ?
C3R C4R C2S C5R 139.7(10) . . . . ?
C5S C4R C2S C5R 146.8(9) . . . . ?
C1S C4R C2S C6R 9.4(13) . . . . ?
C6S C4R C2S C6R 81.4(12) . . . . ?
C3R C4R C2S C6R 114.5(7) . . . . ?
C5R C4R C2S C6R -25.2(7) . . . . ?
C5S C4R C2S C6R 121.6(6) . . . . ?
C7S C5R C2S C3S -135(3) . . . . ?
C1S C5R C2S C3S -33(2) . . . . ?
C6R C5R C2S C3S -135.7(15) . . . . ?
C4R C5R C2S C3S 7.7(17) . . . . ?
C7S C5R C2S C1S -102(4) . . . . ?
C6R C5R C2S C1S -102.4(18) . . . . ?
C4R C5R C2S C1S 41.0(15) . . . . ?
C7S C5R C2S C2R -71(3) . . . . ?
C1S C5R C2S C2R 31.1(17) . . . . ?
C6R C5R C2S C2R -71.3(8) . . . . ?
C4R C5R C2S C2R 72.1(9) . . . . ?
C7S C5R C2S C3R -115(3) . . . . ?
C1S C5R C2S C3R -12.7(16) . . . . ?
C6R C5R C2S C3R -115.0(7) . . . . ?
C4R C5R C2S C3R 28.4(7) . . . . ?
C7S C5R C2S C1R -27(3) . . . . ?
C1S C5R C2S C1R 74.8(17) . . . . ?
C6R C5R C2S C1R -27.5(6) . . . . ?
C4R C5R C2S C1R 115.9(8) . . . . ?
C7S C5R C2S C4R -143(4) . . . . ?
C1S C5R C2S C4R -41.0(15) . . . . ?
C6R C5R C2S C4R -143.4(10) . . . . ?
C7S C5R C2S C6R 0(3) . . . . ?
C1S C5R C2S C6R 102.4(18) . . . . ?
C4R C5R C2S C6R 143.4(10) . . . . ?
C5R C6R C2S C3S 126.3(19) . . . . ?
C7S C6R C2S C3S 126.2(18) . . . . ?
C1R C6R C2S C3S -14.4(17) . . . . ?
C1S C6R C2S C3S 94.7(19) . . . . ?
C5R C6R C2S C1S 31.6(8) . . . . ?
C7S C6R C2S C1S 31.5(9) . . . . ?
C1R C6R C2S C1S -109.1(9) . . . . ?
C5R C6R C2S C2R 113.3(8) . . . . ?
C7S C6R C2S C2R 113.1(9) . . . . ?
C1R C6R C2S C2R -27.5(5) . . . . ?
C1S C6R C2S C2R 81.6(8) . . . . ?
C5R C6R C2S C3R 69.5(9) . . . . ?
C7S C6R C2S C3R 69.3(10) . . . . ?
C1R C6R C2S C3R -71.3(7) . . . . ?
C1S C6R C2S C3R 37.8(8) . . . . ?
C5R C6R C2S C1R 140.7(9) . . . . ?
C7S C6R C2S C1R 140.6(9) . . . . ?
C1S C6R C2S C1R 109.1(9) . . . . ?
C5R C6R C2S C4R 25.8(8) . . . . ?
C7S C6R C2S C4R 25.7(9) . . . . ?
C1R C6R C2S C4R -115.0(7) . . . . ?
C1S C6R C2S C4R -5.8(8) . . . . ?
C7S C6R C2S C5R -0.1(11) . . . . ?
C1R C6R C2S C5R -140.7(9) . . . . ?
C1S C6R C2S C5R -31.6(8) . . . . ?
C1S C2S C3S C4S 2.5(15) . . . . ?
C2R C2S C3S C4S -57.9(9) . . . . ?
C3R C2S C3S C4S -4.6(8) . . . . ?
C1R C2S C3S C4S -83.3(10) . . . . ?
C4R C2S C3S C4S 24.8(11) . . . . ?
C5R C2S C3S C4S 19(2) . . . . ?
C6R C2S C3S C4S -73(2) . . . . ?
C1S C2S C3S C3R 7.1(10) . . . . ?
C2R C2S C3S C3R -53.3(5) . . . . ?
C1R C2S C3S C3R -78.7(7) . . . . ?
C4R C2S C3S C3R 29.4(7) . . . . ?
C5R C2S C3S C3R 23.7(15) . . . . ?
C6R C2S C3S C3R -67.9(17) . . . . ?
C1S C2S C3S C2R 60.4(10) . . . . ?
C3R C2S C3S C2R 53.3(5) . . . . ?
C1R C2S C3S C2R -25.4(6) . . . . ?
C4R C2S C3S C2R 82.7(7) . . . . ?
C5R C2S C3S C2R 77.0(15) . . . . ?
C6R C2S C3S C2R -14.6(17) . . . . ?
C5S C3R C3S C2S -163.2(13) . . . . ?
C6S C3R C3S C2S -30(2) . . . . ?
C4S C3R C3S C2S -174.7(9) . . . . ?
C2R C3R C3S C2S 76.8(7) . . . . ?
C4R C3R C3S C2S -39.9(9) . . . . ?
C1S C3R C3S C2S -5.3(8) . . . . ?
C5S C3R C3S C4S 11.5(11) . . . . ?
C6S C3R C3S C4S 144(3) . . . . ?
C2R C3R C3S C4S -108.5(9) . . . . ?
C4R C3R C3S C4S 134.8(11) . . . . ?
C1S C3R C3S C4S 169.4(10) . . . . ?
C2S C3R C3S C4S 174.7(9) . . . . ?
C5S C3R C3S C2R 120.0(14) . . . . ?
C6S C3R C3S C2R -107(2) . . . . ?
C4S C3R C3S C2R 108.5(9) . . . . ?
C4R C3R C3S C2R -116.7(11) . . . . ?
C1S C3R C3S C2R -82.2(8) . . . . ?
C2S C3R C3S C2R -76.8(7) . . . . ?
C3R C2R C3S C2S -82.8(8) . . . . ?
C1R C2R C3S C2S 33.9(8) . . . . ?
C4S C2R C3S C2S -130.6(9) . . . . ?
C3R C2R C3S C4S 47.8(7) . . . . ?
C1R C2R C3S C4S 164.5(8) . . . . ?
C2S C2R C3S C4S 130.6(9) . . . . ?
C1R C2R C3S C3R 116.7(9) . . . . ?
C2S C2R C3S C3R 82.8(8) . . . . ?
C4S C2R C3S C3R -47.8(7) . . . . ?
C6S C3R C4S C5S 14.9(16) . . . . ?
C2R C3R C4S C5S -129.1(10) . . . . ?
C4R C3R C4S C5S 91.4(17) . . . . ?
C3S C3R C4S C5S 170.0(10) . . . . ?
C1S C3R C4S C5S 146(3) . . . . ?
C2S C3R C4S C5S 165.9(11) . . . . ?
C5S C3R C4S C3S -170.0(10) . . . . ?
C6S C3R C4S C3S -155.1(18) . . . . ?
C2R C3R C4S C3S 60.8(7) . . . . ?
C4R C3R C4S C3S -78.6(16) . . . . ?
C1S C3R C4S C3S -24(2) . . . . ?
C2S C3R C4S C3S -4.1(7) . . . . ?
C5S C3R C4S C2R 129.1(10) . . . . ?
C6S C3R C4S C2R 144(2) . . . . ?
C4R C3R C4S C2R -139.5(19) . . . . ?
C3S C3R C4S C2R -60.8(7) . . . . ?
C1S C3R C4S C2R -85(2) . . . . ?
C2S C3R C4S C2R -65.0(7) . . . . ?
C2S C3S C4S C3R 5.7(10) . . . . ?
C2R C3S C4S C3R -48.0(7) . . . . ?
C2S C3S C4S C5S -3.0(14) . . . . ?
C3R C3S C4S C5S -8.8(8) . . . . ?
C2R C3S C4S C5S -56.8(9) . . . . ?
C2S C3S C4S C2R 53.8(9) . . . . ?
C3R C3S C4S C2R 48.0(7) . . . . ?
C6S C3R C5S C4S -170.6(10) . . . . ?
C2R C3R C5S C4S 76.0(12) . . . . ?
C4R C3R C5S C4S -133.8(10) . . . . ?
C3S C3R C5S C4S -10.2(10) . . . . ?
C1S C3R C5S C4S -160.2(15) . . . . ?
C2S C3R C5S C4S -71(5) . . . . ?
C4S C3R C5S C6S 170.6(10) . . . . ?
C2R C3R C5S C6S -113.5(14) . . . . ?
C4R C3R C5S C6S 36.7(8) . . . . ?
C3S C3R C5S C6S 160.3(14) . . . . ?
C1S C3R C5S C6S 10.4(12) . . . . ?
C2S C3R C5S C6S 99(5) . . . . ?
C6S C3R C5S C4R -36.7(8) . . . . ?
C4S C3R C5S C4R 133.8(10) . . . . ?
C2R C3R C5S C4R -150.2(17) . . . . ?
C3S C3R C5S C4R 123.6(15) . . . . ?
C1S C3R C5S C4R -26.4(9) . . . . ?
C2S C3R C5S C4R 62(4) . . . . ?
C3S C4S C5S C3R 11.3(11) . . . . ?
C2R C4S C5S C3R -34.3(8) . . . . ?
C3R C4S C5S C6S -9.2(9) . . . . ?
C3S C4S C5S C6S 2.1(14) . . . . ?
C2R C4S C5S C6S -43.5(9) . . . . ?
C3R C4S C5S C4R -29.5(8) . . . . ?
C3S C4S C5S C4R -18.3(10) . . . . ?
C2R C4S C5S C4R -63.8(6) . . . . ?
C1S C4R C6S C3R 83.8(14) . . . . ?
C5R C4R C6S C3R 109.5(13) . . . . ?
C2S C4R C6S C3R 35.9(11) . . . . ?
C5S C4R C6S C3R -36.8(8) . . . . ?
C1S C4R C6S C5S 120.7(13) . . . . ?
C3R C4R C6S C5S 36.8(8) . . . . ?
C5R C4R C6S C5S 146.3(10) . . . . ?
C2S C4R C6S C5S 72.7(13) . . . . ?
C3R C4R C6S C1S -83.8(14) . . . . ?
C5R C4R C6S C1S 25.6(10) . . . . ?
C2S C4R C6S C1S -48.0(12) . . . . ?
C5S C4R C6S C1S -120.7(13) . . . . ?
C5S C3R C6S C4R 129.3(12) . . . . ?
C4S C3R C6S C4R 114.7(19) . . . . ?
C2R C3R C6S C4R -107.0(13) . . . . ?
C3S C3R C6S C4R -12(3) . . . . ?
C1S C3R C6S C4R -41.7(8) . . . . ?
C2S C3R C6S C4R -35.9(11) . . . . ?
C4S C3R C6S C5S -14.5(15) . . . . ?
C2R C3R C6S C5S 123.8(14) . . . . ?
C4R C3R C6S C5S -129.3(12) . . . . ?
C3S C3R C6S C5S -142(3) . . . . ?
C1S C3R C6S C5S -171.0(10) . . . . ?
C2S C3R C6S C5S -165.1(11) . . . . ?
C5S C3R C6S C1S 171.0(10) . . . . ?
C4S C3R C6S C1S 156.5(18) . . . . ?
C2R C3R C6S C1S -65.2(12) . . . . ?
C4R C3R C6S C1S 41.7(8) . . . . ?
C3S C3R C6S C1S 29(2) . . . . ?
C2S C3R C6S C1S 5.9(9) . . . . ?
C3R C5S C6S C4R -51.0(12) . . . . ?
C4S C5S C6S C4R -41.4(15) . . . . ?
C4S C5S C6S C3R 9.6(10) . . . . ?
C4R C5S C6S C3R 51.0(12) . . . . ?
C3R C5S C6S C1S -10.2(12) . . . . ?
C4S C5S C6S C1S -0.7(15) . . . . ?
C4R C5S C6S C1S 40.7(10) . . . . ?
C5R C1S C6S C4R -75(3) . . . . ?
C2S C1S C6S C4R 76.8(15) . . . . ?
C7S C1S C6S C4R -105.2(19) . . . . ?
C6R C1S C6S C4R 178(3) . . . . ?
C3R C1S C6S C4R 84.5(14) . . . . ?
C5R C1S C6S C3R -159(3) . . . . ?
C4R C1S C6S C3R -84.5(14) . . . . ?
C2S C1S C6S C3R -7.7(12) . . . . ?
C7S C1S C6S C3R 170.3(15) . . . . ?
C6R C1S C6S C3R 93.8(19) . . . . ?
C5R C1S C6S C5S -151(2) . . . . ?
C4R C1S C6S C5S -76.6(16) . . . . ?
C2S C1S C6S C5S 0.2(17) . . . . ?
C7S C1S C6S C5S 178.2(12) . . . . ?
C6R C1S C6S C5S 101.7(19) . . . . ?
C3R C1S C6S C5S 7.9(9) . . . . ?
C1S C5R C7S C6R -70(3) . . . . ?
C4R C5R C7S C6R -121(3) . . . . ?
C2S C5R C7S C6R 0(3) . . . . ?
C6R C5R C7S C1S 70(3) . . . . ?
C4R C5R C7S C1S -51(3) . . . . ?
C2S C5R C7S C1S 70(3) . . . . ?
C1R C6R C7S C5R 63(3) . . . . ?
C1S C6R C7S C5R 27.3(15) . . . . ?
C2S C6R C7S C5R 0.2(18) . . . . ?
C5R C6R C7S C1S -27.3(15) . . . . ?
C1R C6R C7S C1S 35.9(17) . . . . ?
C2S C6R C7S C1S -27.2(8) . . . . ?
C4R C1S C7S C5R 65(3) . . . . ?
C2S C1S C7S C5R -58(3) . . . . ?
C6S C1S C7S C5R 124(3) . . . . ?
C6R C1S C7S C5R -100(3) . . . . ?
C3R C1S C7S C5R 160(7) . . . . ?
C5R C1S C7S C6R 100(3) . . . . ?
C4R C1S C7S C6R 164.6(17) . . . . ?
C2S C1S C7S C6R 41.8(12) . . . . ?
C6S C1S C7S C6R -136.1(13) . . . . ?
C3R C1S C7S C6R -100(6) . . . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.078

####################################################################### 
# 
# 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_mo_ba_xcrystal_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2256567'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2023-04-15 deposited with the CCDC.	2023-11-16 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         'C56 H44 Ge O2 P2, 2(C F3 O3 S)'
_chemical_formula_sum            'C58.01 H44 F6.03 Ge O8.03 P2 S2.01'
_chemical_formula_weight         1183.29

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_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.
;
# start Validation Reply Form
_vrf_PLAT341_mo_ba_xcrystal_0m_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01582 Ang.  
RESPONSE: 'This alert is generated because there is a large amount of 
disorder in the structure from triflate anions'
;
# end Validation Reply Form 
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.896(5)
_cell_length_b                   15.315(8)
_cell_length_c                   17.580(8)
_cell_angle_alpha                105.270(13)
_cell_angle_beta                 93.870(14)
_cell_angle_gamma                100.521(14)
_cell_volume                     2508(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2115
_cell_measurement_theta_min      19.36
_cell_measurement_theta_max      2.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1210
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.840
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4970
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28610
_diffrn_reflns_av_unetI/netI     0.1683
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.409
_diffrn_reflns_theta_max         25.243
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             8911
_reflns_number_gt                4488
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1702P)²+5.8403P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8911
_refine_ls_number_parameters     768
_refine_ls_number_restraints     654
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1035
_refine_ls_wR_factor_ref         0.3296
_refine_ls_wR_factor_gt          0.2554
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.086
_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 0.62794(10) 0.78884(7) 0.34129(6) 0.0312(3) Uani 1 1 d . . . . .
P1 P 0.5368(2) 0.74464(18) 0.13360(14) 0.0300(6) Uani 1 1 d . . . . .
P2 P 0.5904(3) 0.61115(18) 0.38687(15) 0.0325(6) Uani 1 1 d . . . . .
O1 O 0.7224(6) 0.8039(5) 0.2637(4) 0.0346(16) Uani 1 1 d . . . . .
O2 O 0.6135(7) 0.6612(5) 0.3208(4) 0.0412(18) Uani 1 1 d . . . . .
C1 C 0.4386(9) 0.7995(6) 0.3269(5) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.7367(9) 0.8320(7) 0.4439(6) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.6702(10) 0.8400(7) 0.2041(5) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.620924 0.889030 0.230676 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3884(10) 0.8263(6) 0.3992(6) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.453721 0.854914 0.445200 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2466(9) 0.8139(7) 0.4090(6) 0.034(2) Uani 1 1 d . . . . .
H5 H 0.215760 0.836665 0.459025 0.041 Uiso 1 1 calc R U . . .
C6 C 0.1554(9) 0.7671(7) 0.3421(6) 0.035(2) Uani 1 1 d . . . . .
C7 C 0.0964(9) 0.6871(7) 0.2080(6) 0.039(3) Uani 1 1 d . . . . .
C8 C 0.1261(10) 0.6590(7) 0.1324(6) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.054756 0.624278 0.090912 0.048 Uiso 1 1 calc R U . . .
C9 C 0.2610(10) 0.6809(7) 0.1158(6) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.278294 0.663073 0.061947 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3732(9) 0.7279(7) 0.1738(5) 0.031(2) Uani 1 1 d . . . . .
C11 C 0.3470(9) 0.7589(6) 0.2554(6) 0.031(2) Uani 1 1 d . . . . .
C12 C 0.2065(9) 0.7406(7) 0.2681(6) 0.032(2) Uani 1 1 d . . . . .
C13 C -0.0005(11) 0.7350(8) 0.3317(6) 0.048(3) Uani 1 1 d . . . . .
H13A H -0.047169 0.787861 0.336630 0.058 Uiso 1 1 calc R U . . .
H13B H -0.030233 0.702420 0.371358 0.058 Uiso 1 1 calc R U . . .
C14 C -0.0327(10) 0.6676(8) 0.2454(6) 0.044(3) Uani 1 1 d . . . . .
H14A H -0.054055 0.602350 0.246698 0.053 Uiso 1 1 calc R U . . .
H14B H -0.112358 0.680004 0.215686 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7924(10) 0.9255(7) 0.4729(6) 0.040(3) Uani 1 1 d . . . . .
H15 H 0.772275 0.965968 0.442961 0.048 Uiso 1 1 calc R U . . .
C16 C 0.8789(12) 0.9626(7) 0.5464(6) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.912610 1.027549 0.565937 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9138(10) 0.9070(7) 0.5885(6) 0.040(3) Uani 1 1 d . . . . .
C18 C 0.9018(10) 0.7617(8) 0.6107(6) 0.043(3) Uani 1 1 d . . . . .
C19 C 0.8517(10) 0.6673(7) 0.5910(6) 0.040(3) Uani 1 1 d . . . . .
H19 H 0.879445 0.631851 0.623886 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7583(9) 0.6242(7) 0.5208(6) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.724164 0.559285 0.507752 0.039 Uiso 1 1 calc R U . . .
C21 C 0.7148(9) 0.6712(7) 0.4709(6) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.7655(9) 0.7699(6) 0.4874(5) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.8583(10) 0.8111(7) 0.5585(5) 0.033(2) Uani 1 1 d . . . . .
C24 C 1.0021(12) 0.9242(8) 0.6651(6) 0.050(3) Uani 1 1 d . . . . .
H24A H 0.966856 0.965974 0.708739 0.060 Uiso 1 1 calc R U . . .
H24B H 1.098791 0.952763 0.661517 0.060 Uiso 1 1 calc R U . . .
C25 C 0.9948(12) 0.8282(8) 0.6798(7) 0.053(3) Uani 1 1 d . . . . .
H25A H 1.087875 0.813238 0.682515 0.064 Uiso 1 1 calc R U . . .
H25B H 0.956277 0.826665 0.730127 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5909(10) 0.6355(7) 0.1135(6) 0.036(2) Uani 1 1 d . . . . .
C27 C 0.7118(9) 0.6237(8) 0.0760(6) 0.039(3) Uani 1 1 d . . . . .
H27 H 0.763146 0.672449 0.059065 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7541(11) 0.5391(8) 0.0643(6) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.832999 0.529758 0.037823 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6819(12) 0.4692(8) 0.0910(7) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.713647 0.413171 0.084954 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5630(13) 0.4808(8) 0.1268(7) 0.052(3) Uani 1 1 d . . . . .
H30 H 0.511962 0.431834 0.143615 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5184(12) 0.5638(7) 0.1380(6) 0.045(3) Uani 1 1 d . . . . .
H31 H 0.437210 0.571287 0.162831 0.054 Uiso 1 1 calc R U . . .
C32 C 0.5082(10) 0.7830(7) 0.0451(6) 0.035(2) Uani 1 1 d . . . . .
C33 C 0.4292(11) 0.8500(8) 0.0481(7) 0.049(3) Uani 1 1 d . . . . .
H33 H 0.386087 0.871774 0.094064 0.059 Uiso 1 1 calc R U . . .
C34 C 0.4140(12) 0.8842(9) -0.0161(7) 0.055(3) Uani 1 1 d . . . . .
H34 H 0.359714 0.929611 -0.014960 0.066 Uiso 1 1 calc R U . . .
C35 C 0.4789(13) 0.8520(9) -0.0830(7) 0.054(3) Uani 1 1 d . . . . .
H35 H 0.469835 0.875847 -0.127441 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5550(13) 0.7866(9) -0.0842(7) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.598301 0.764502 -0.130027 0.070 Uiso 1 1 calc R U . . .
C37 C 0.5708(10) 0.7516(8) -0.0205(6) 0.041(3) Uani 1 1 d . . . . .
H37 H 0.624739 0.705901 -0.022203 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4192(10) 0.6076(6) 0.4135(6) 0.034(2) Uani 1 1 d . . . . .
C39 C 0.3057(10) 0.5660(7) 0.3559(6) 0.037(2) Uani 1 1 d . . . . .
H39 H 0.319086 0.541083 0.302138 0.044 Uiso 1 1 calc R U . . .
C40 C 0.1755(11) 0.5615(8) 0.3771(7) 0.045(3) Uani 1 1 d . . . . .
H40 H 0.098572 0.532059 0.337645 0.054 Uiso 1 1 calc R U . . .
C41 C 0.1523(11) 0.5983(8) 0.4542(7) 0.048(3) Uani 1 1 d . . . . .
H41 H 0.060300 0.593676 0.467443 0.058 Uiso 1 1 calc R U . . .
C42 C 0.2622(11) 0.6417(8) 0.5118(6) 0.043(3) Uani 1 1 d . . . . .
H42 H 0.247116 0.668271 0.565009 0.052 Uiso 1 1 calc R U . . .
C43 C 0.3958(11) 0.6461(7) 0.4912(6) 0.038(2) Uani 1 1 d . . . . .
H43 H 0.472364 0.675982 0.530804 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6198(10) 0.4972(6) 0.3457(5) 0.033(2) Uani 1 1 d . . . . .
C45 C 0.7449(10) 0.4885(8) 0.3217(6) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.816148 0.541984 0.329525 0.054 Uiso 1 1 calc R U . . .
C46 C 0.7694(13) 0.4010(9) 0.2854(7) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.857805 0.394821 0.269420 0.065 Uiso 1 1 calc R U . . .
C47 C 0.6694(12) 0.3264(9) 0.2732(7) 0.051(3) Uani 1 1 d . . . . .
H47 H 0.686718 0.267537 0.247147 0.061 Uiso 1 1 calc R U . . .
C48 C 0.5418(12) 0.3322(8) 0.2971(7) 0.051(3) Uani 1 1 d . . . . .
H48 H 0.472542 0.277618 0.288640 0.061 Uiso 1 1 calc R U . . .
C49 C 0.5132(11) 0.4184(7) 0.3341(6) 0.045(3) Uani 1 1 d . . . . .
H49 H 0.425056 0.423681 0.350905 0.054 Uiso 1 1 calc R U . . .
C50 C 0.7850(10) 0.8853(7) 0.1673(6) 0.035(2) Uani 1 1 d . . . . .
C51 C 0.7788(12) 0.9653(7) 0.1457(6) 0.045(3) Uani 1 1 d . . . . .
H51 H 0.694659 0.986836 0.147290 0.054 Uiso 1 1 calc R U . . .
C52 C 0.8891(12) 1.0138(8) 0.1222(7) 0.050(3) Uani 1 1 d . . . . .
H52 H 0.881617 1.069358 0.109422 0.060 Uiso 1 1 calc R U . . .
C53 C 1.0123(14) 0.9834(9) 0.1168(7) 0.058(3) Uani 1 1 d . . . . .
C54 C 1.0195(11) 0.9005(8) 0.1352(7) 0.050(3) Uani 1 1 d . . . . .
H54 H 1.101812 0.876873 0.129940 0.060 Uiso 1 1 calc R U . . .
C55 C 0.9076(10) 0.8530(7) 0.1609(6) 0.045(3) Uani 1 1 d . . . . .
H55 H 0.914374 0.797739 0.174432 0.054 Uiso 1 1 calc R U . . .
C56 C 1.1424(13) 1.0363(10) 0.0946(8) 0.073(4) Uani 1 1 d . . . . .
H56A H 1.184440 0.993130 0.056629 0.109 Uiso 1 1 calc R U . . .
H56B H 1.208504 1.066711 0.142457 0.109 Uiso 1 1 calc R U . . .
H56C H 1.118153 1.083051 0.070430 0.109 Uiso 1 1 calc R U . . .
C1_1 C 0.9709(18) 0.7083(12) 0.8879(11) 0.075(5) Uani 0.506(4) 1 d D U P A 1
F1_1 F 0.920(3) 0.7616(15) 0.9472(13) 0.113(7) Uani 0.506(4) 1 d D U P A 1
F2_1 F 1.1092(16) 0.7283(14) 0.9002(13) 0.099(6) Uani 0.506(4) 1 d D U P A 1
F3_1 F 0.933(2) 0.7339(14) 0.8249(11) 0.125(6) Uani 0.506(4) 1 d D U P A 1
S1_1 S 0.9114(5) 0.5896(4) 0.8755(3) 0.0399(14) Uani 0.506(4) 1 d D U P A 1
O1_1 O 0.7658(13) 0.5724(18) 0.8663(15) 0.086(7) Uani 0.506(4) 1 d D U P A 1
O2_1 O 0.9760(16) 0.5764(11) 0.9452(8) 0.062(4) Uani 0.506(4) 1 d D U P A 1
O3_1 O 0.9643(17) 0.5445(10) 0.8068(8) 0.060(4) Uani 0.506(4) 1 d D U P A 1
C1_2 C 0.0026(19) 0.3052(12) 0.0936(11) 0.086(6) Uani 0.506(4) 1 d D U P A 2
F1_2 F -0.039(2) 0.3642(15) 0.0594(13) 0.138(7) Uani 0.506(4) 1 d D U P A 2
F2_2 F -0.0884(19) 0.2587(15) 0.1285(13) 0.102(7) Uani 0.506(4) 1 d D U P A 2
F3_2 F 0.038(3) 0.2422(16) 0.0353(12) 0.122(8) Uani 0.506(4) 1 d D U P A 2
S1_2 S 0.1419(7) 0.3666(5) 0.1676(4) 0.074(2) Uani 0.506(4) 1 d D U P A 2
O1_2 O 0.243(2) 0.4030(18) 0.1252(16) 0.100(8) Uani 0.506(4) 1 d D U P A 2
O2_2 O 0.081(2) 0.4305(15) 0.2203(13) 0.113(8) Uani 0.506(4) 1 d D U P A 2
O3_2 O 0.174(2) 0.2921(13) 0.1950(13) 0.104(6) Uani 0.506(4) 1 d D U P A 2
C1_3 C 0.5979(14) 0.9607(9) 0.7054(8) 0.090(4) Uani 1 1 d D U . B 1
F1_3 F 0.6611(9) 0.8922(6) 0.7105(7) 0.115(3) Uani 1 1 d D U . B 1
F2_3 F 0.6022(12) 1.0195(8) 0.7794(7) 0.152(4) Uani 1 1 d D U . B 1
F3_3 F 0.6776(9) 1.0153(7) 0.6781(7) 0.122(3) Uani 1 1 d D U . B 1
S1_3 S 0.4203(3) 0.9214(2) 0.6659(2) 0.0613(9) Uani 1 1 d D U . B 1
O1_3 O 0.4325(16) 0.8554(9) 0.5933(7) 0.158(5) Uani 1 1 d D U . B 1
O2_3 O 0.3736(12) 0.8865(9) 0.7274(7) 0.121(4) Uani 1 1 d D U . B 1
O3_3 O 0.3725(7) 1.0008(5) 0.6559(4) 0.052(2) Uani 1 1 d D U . B 1


_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 O1 1.746(6) . ?
Ge1 O2 1.868(7) . ?
Ge1 C1 1.916(9) . ?
Ge1 C2 1.923(9) . ?
P1 C26 1.802(10) . ?
P1 C10 1.812(9) . ?
P1 C32 1.824(10) . ?
P1 C3 1.879(9) . ?
P2 O2 1.559(7) . ?
P2 C21 1.780(10) . ?
P2 C38 1.782(10) . ?
P2 C44 1.790(10) . ?
O1 C3 1.416(11) . ?
C1 C4 1.383(13) . ?
C1 C11 1.421(12) . ?
C2 C15 1.380(13) . ?
C2 C22 1.424(13) . ?
C3 C50 1.497(13) . ?
C3 H3 1.0000 . ?
C4 C5 1.410(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(13) . ?
C5 H5 0.9500 . ?
C6 C12 1.412(13) . ?
C6 C13 1.515(14) . ?
C7 C8 1.356(14) . ?
C7 C12 1.427(13) . ?
C7 C14 1.493(13) . ?
C8 C9 1.386(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.445(13) . ?
C11 C12 1.412(12) . ?
C13 C14 1.568(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.418(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.340(15) . ?
C16 H16 0.9500 . ?
C17 C23 1.413(13) . ?
C17 C24 1.489(14) . ?
C18 C19 1.381(14) . ?
C18 C23 1.425(13) . ?
C18 C25 1.488(14) . ?
C19 C20 1.416(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.447(13) . ?
C22 C23 1.422(12) . ?
C24 C25 1.549(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.381(14) . ?
C26 C27 1.422(14) . ?
C27 C28 1.402(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(15) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.364(14) . ?
C32 C33 1.391(15) . ?
C33 C34 1.375(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.356(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(15) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.391(13) . ?
C38 C39 1.393(13) . ?
C39 C40 1.359(14) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.373(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(14) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.353(13) . ?
C44 C49 1.409(13) . ?
C45 C46 1.398(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.326(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(15) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.385(14) . ?
C50 C55 1.392(14) . ?
C51 C52 1.356(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.404(17) . ?
C53 C56 1.523(16) . ?
C54 C55 1.380(14) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C1_1 F3_1 1.322(14) . ?
C1_1 F1_1 1.333(14) . ?
C1_1 F2_1 1.337(14) . ?
C1_1 S1_1 1.755(16) . ?
S1_1 O1_1 1.407(13) . ?
S1_1 O3_1 1.410(11) . ?
S1_1 O2_1 1.422(11) . ?
C1_2 F1_2 1.320(14) . ?
C1_2 F3_2 1.325(14) . ?
C1_2 F2_2 1.328(14) . ?
C1_2 S1_2 1.765(17) . ?
S1_2 O1_2 1.406(13) . ?
S1_2 O2_2 1.413(13) . ?
S1_2 O3_2 1.427(13) . ?
C1_3 F3_3 1.254(11) . ?
C1_3 F1_3 1.334(11) . ?
C1_3 F2_3 1.367(12) . ?
C1_3 S1_3 1.778(14) . ?
S1_3 O2_3 1.397(9) . ?
S1_3 O3_3 1.431(7) . ?
S1_3 O1_3 1.432(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
O1 Ge1 O2 97.5(3) . . ?
O1 Ge1 C1 114.8(3) . . ?
O2 Ge1 C1 102.7(3) . . ?
O1 Ge1 C2 113.7(3) . . ?
O2 Ge1 C2 100.6(4) . . ?
C1 Ge1 C2 122.1(4) . . ?
C26 P1 C10 106.6(5) . . ?
C26 P1 C32 113.5(5) . . ?
C10 P1 C32 107.6(4) . . ?
C26 P1 C3 111.5(4) . . ?
C10 P1 C3 111.7(4) . . ?
C32 P1 C3 105.9(4) . . ?
O2 P2 C21 108.6(4) . . ?
O2 P2 C38 110.8(4) . . ?
C21 P2 C38 110.5(5) . . ?
O2 P2 C44 105.6(4) . . ?
C21 P2 C44 109.9(5) . . ?
C38 P2 C44 111.3(4) . . ?
C3 O1 Ge1 121.2(6) . . ?
P2 O2 Ge1 122.0(4) . . ?
C4 C1 C11 121.0(8) . . ?
C4 C1 Ge1 111.2(6) . . ?
C11 C1 Ge1 125.1(7) . . ?
C15 C2 C22 120.4(9) . . ?
C15 C2 Ge1 117.8(8) . . ?
C22 C2 Ge1 121.7(7) . . ?
O1 C3 C50 111.3(8) . . ?
O1 C3 P1 107.7(6) . . ?
C50 C3 P1 115.8(6) . . ?
O1 C3 H3 107.2 . . ?
C50 C3 H3 107.2 . . ?
P1 C3 H3 107.2 . . ?
C1 C4 C5 124.2(9) . . ?
C1 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C6 C5 C4 116.3(9) . . ?
C6 C5 H5 121.9 . . ?
C4 C5 H5 121.9 . . ?
C5 C6 C12 119.4(9) . . ?
C5 C6 C13 130.7(9) . . ?
C12 C6 C13 109.9(9) . . ?
C8 C7 C12 118.1(9) . . ?
C8 C7 C14 132.3(9) . . ?
C12 C7 C14 109.4(9) . . ?
C7 C8 C9 119.8(9) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 123.8(9) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 118.5(8) . . ?
C9 C10 P1 113.3(7) . . ?
C11 C10 P1 128.2(7) . . ?
C12 C11 C1 113.1(9) . . ?
C12 C11 C10 115.3(8) . . ?
C1 C11 C10 131.4(8) . . ?
C11 C12 C6 125.5(9) . . ?
C11 C12 C7 124.2(9) . . ?
C6 C12 C7 110.2(8) . . ?
C6 C13 C14 103.4(8) . . ?
C6 C13 H13A 111.1 . . ?
C14 C13 H13A 111.1 . . ?
C6 C13 H13B 111.1 . . ?
C14 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
C7 C14 C13 104.7(8) . . ?
C7 C14 H14A 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C7 C14 H14B 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C2 C15 C16 121.5(10) . . ?
C2 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.8(9) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C23 117.9(9) . . ?
C16 C17 C24 133.4(10) . . ?
C23 C17 C24 108.7(9) . . ?
C19 C18 C23 118.2(9) . . ?
C19 C18 C25 132.8(10) . . ?
C23 C18 C25 109.0(9) . . ?
C18 C19 C20 118.8(9) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 123.5(9) . . ?
C21 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C20 C21 C22 120.4(9) . . ?
C20 C21 P2 119.7(7) . . ?
C22 C21 P2 119.8(7) . . ?
C23 C22 C2 115.1(8) . . ?
C23 C22 C21 114.8(8) . . ?
C2 C22 C21 130.1(8) . . ?
C17 C23 C22 124.3(9) . . ?
C17 C23 C18 111.3(9) . . ?
C22 C23 C18 124.4(9) . . ?
C17 C24 C25 105.9(8) . . ?
C17 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
C17 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C18 C25 C24 105.0(8) . . ?
C18 C25 H25A 110.7 . . ?
C24 C25 H25A 110.7 . . ?
C18 C25 H25B 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C31 C26 C27 119.5(10) . . ?
C31 C26 P1 119.9(8) . . ?
C27 C26 P1 120.5(8) . . ?
C28 C27 C26 119.0(10) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C29 C28 C27 120.5(10) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.2(11) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.2(11) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 120.7(11) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C37 C32 C33 120.7(10) . . ?
C37 C32 P1 120.7(9) . . ?
C33 C32 P1 118.5(8) . . ?
C34 C33 C32 119.4(12) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 119.7(12) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.6(11) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 121.4(12) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C32 C37 C36 119.3(11) . . ?
C32 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C43 C38 C39 118.7(9) . . ?
C43 C38 P2 121.4(8) . . ?
C39 C38 P2 119.9(8) . . ?
C40 C39 C38 119.6(10) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 121.7(10) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 120.0(10) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 118.9(10) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C42 C43 C38 121.1(10) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?
C45 C44 C49 120.5(10) . . ?
C45 C44 P2 118.3(8) . . ?
C49 C44 P2 121.1(8) . . ?
C44 C45 C46 120.0(10) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.1(11) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 121.7(12) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C47 C48 C49 120.1(11) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 117.7(10) . . ?
C48 C49 H49 121.2 . . ?
C44 C49 H49 121.2 . . ?
C51 C50 C55 117.7(10) . . ?
C51 C50 C3 121.6(10) . . ?
C55 C50 C3 120.4(10) . . ?
C52 C51 C50 122.1(11) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 120.9(11) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 118.2(11) . . ?
C52 C53 C56 123.9(12) . . ?
C54 C53 C56 117.9(13) . . ?
C55 C54 C53 120.3(11) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C50 120.7(11) . . ?
C54 C55 H55 119.6 . . ?
C50 C55 H55 119.6 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F3_1 C1_1 F1_1 104.2(16) . . ?
F3_1 C1_1 F2_1 107.7(16) . . ?
F1_1 C1_1 F2_1 109.9(17) . . ?
F3_1 C1_1 S1_1 112.6(14) . . ?
F1_1 C1_1 S1_1 113.0(15) . . ?
F2_1 C1_1 S1_1 109.2(13) . . ?
O1_1 S1_1 O3_1 112.5(12) . . ?
O1_1 S1_1 O2_1 116.3(12) . . ?
O3_1 S1_1 O2_1 111.6(10) . . ?
O1_1 S1_1 C1_1 107.3(12) . . ?
O3_1 S1_1 C1_1 105.3(9) . . ?
O2_1 S1_1 C1_1 102.7(9) . . ?
F1_2 C1_2 F3_2 105.1(17) . . ?
F1_2 C1_2 F2_2 118.0(18) . . ?
F3_2 C1_2 F2_2 105.9(16) . . ?
F1_2 C1_2 S1_2 108.3(14) . . ?
F3_2 C1_2 S1_2 113.3(15) . . ?
F2_2 C1_2 S1_2 106.5(13) . . ?
O1_2 S1_2 O2_2 117.0(14) . . ?
O1_2 S1_2 O3_2 113.9(14) . . ?
O2_2 S1_2 O3_2 116.3(13) . . ?
O1_2 S1_2 C1_2 103.8(12) . . ?
O2_2 S1_2 C1_2 102.7(11) . . ?
O3_2 S1_2 C1_2 99.7(10) . . ?
F3_3 C1_3 F1_3 107.7(11) . . ?
F3_3 C1_3 F2_3 97.1(12) . . ?
F1_3 C1_3 F2_3 109.7(12) . . ?
F3_3 C1_3 S1_3 120.9(10) . . ?
F1_3 C1_3 S1_3 113.2(9) . . ?
F2_3 C1_3 S1_3 106.7(9) . . ?
O2_3 S1_3 O3_3 117.0(6) . . ?
O2_3 S1_3 O1_3 117.1(9) . . ?
O3_3 S1_3 O1_3 114.6(7) . . ?
O2_3 S1_3 C1_3 97.9(7) . . ?
O3_3 S1_3 C1_3 106.2(5) . . ?
O1_3 S1_3 C1_3 99.9(8) . . ?

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
O2 Ge1 O1 C3 120.2(6) . . . . ?
C1 Ge1 O1 C3 12.5(8) . . . . ?
C2 Ge1 O1 C3 -134.7(7) . . . . ?
C21 P2 O2 Ge1 -50.3(6) . . . . ?
C38 P2 O2 Ge1 71.2(5) . . . . ?
C44 P2 O2 Ge1 -168.1(4) . . . . ?
O1 Ge1 O2 P2 155.8(4) . . . . ?
C1 Ge1 O2 P2 -86.6(5) . . . . ?
C2 Ge1 O2 P2 39.9(5) . . . . ?
Ge1 O1 C3 C50 154.7(6) . . . . ?
Ge1 O1 C3 P1 -77.3(7) . . . . ?
C26 P1 C3 O1 -40.8(7) . . . . ?
C10 P1 C3 O1 78.4(7) . . . . ?
C32 P1 C3 O1 -164.7(6) . . . . ?
C26 P1 C3 C50 84.5(8) . . . . ?
C10 P1 C3 C50 -156.3(7) . . . . ?
C32 P1 C3 C50 -39.4(9) . . . . ?
C11 C1 C4 C5 1.9(15) . . . . ?
Ge1 C1 C4 C5 -160.3(8) . . . . ?
C1 C4 C5 C6 4.0(14) . . . . ?
C4 C5 C6 C12 -4.5(14) . . . . ?
C4 C5 C6 C13 174.6(10) . . . . ?
C12 C7 C8 C9 1.2(16) . . . . ?
C14 C7 C8 C9 -173.6(11) . . . . ?
C7 C8 C9 C10 3.1(17) . . . . ?
C8 C9 C10 C11 -2.6(15) . . . . ?
C8 C9 C10 P1 179.0(9) . . . . ?
C26 P1 C10 C9 -77.5(8) . . . . ?
C32 P1 C10 C9 44.6(9) . . . . ?
C3 P1 C10 C9 160.5(7) . . . . ?
C26 P1 C10 C11 104.3(9) . . . . ?
C32 P1 C10 C11 -133.6(9) . . . . ?
C3 P1 C10 C11 -17.8(10) . . . . ?
C4 C1 C11 C12 -6.6(13) . . . . ?
Ge1 C1 C11 C12 153.0(7) . . . . ?
C4 C1 C11 C10 178.1(9) . . . . ?
Ge1 C1 C11 C10 -22.3(15) . . . . ?
C9 C10 C11 C12 -2.0(13) . . . . ?
P1 C10 C11 C12 176.1(7) . . . . ?
C9 C10 C11 C1 173.2(10) . . . . ?
P1 C10 C11 C1 -8.6(16) . . . . ?
C1 C11 C12 C6 6.3(14) . . . . ?
C10 C11 C12 C6 -177.6(9) . . . . ?
C1 C11 C12 C7 -169.7(9) . . . . ?
C10 C11 C12 C7 6.4(14) . . . . ?
C5 C6 C12 C11 -0.7(15) . . . . ?
C13 C6 C12 C11 180.0(9) . . . . ?
C5 C6 C12 C7 175.7(9) . . . . ?
C13 C6 C12 C7 -3.6(12) . . . . ?
C8 C7 C12 C11 -6.2(16) . . . . ?
C14 C7 C12 C11 169.7(9) . . . . ?
C8 C7 C12 C6 177.4(9) . . . . ?
C14 C7 C12 C6 -6.8(12) . . . . ?
C5 C6 C13 C14 -167.5(11) . . . . ?
C12 C6 C13 C14 11.7(12) . . . . ?
C8 C7 C14 C13 -171.2(12) . . . . ?
C12 C7 C14 C13 13.7(12) . . . . ?
C6 C13 C14 C7 -15.0(11) . . . . ?
C22 C2 C15 C16 -0.2(16) . . . . ?
Ge1 C2 C15 C16 -177.1(8) . . . . ?
C2 C15 C16 C17 2.7(18) . . . . ?
C15 C16 C17 C23 -1.9(17) . . . . ?
C15 C16 C17 C24 178.9(12) . . . . ?
C23 C18 C19 C20 -0.9(16) . . . . ?
C25 C18 C19 C20 177.4(12) . . . . ?
C18 C19 C20 C21 0.2(16) . . . . ?
C19 C20 C21 C22 1.0(15) . . . . ?
C19 C20 C21 P2 -176.8(8) . . . . ?
O2 P2 C21 C20 -151.6(8) . . . . ?
C38 P2 C21 C20 86.7(9) . . . . ?
C44 P2 C21 C20 -36.5(9) . . . . ?
O2 P2 C21 C22 30.5(9) . . . . ?
C38 P2 C21 C22 -91.1(8) . . . . ?
C44 P2 C21 C22 145.6(8) . . . . ?
C15 C2 C22 C23 -2.8(14) . . . . ?
Ge1 C2 C22 C23 174.1(7) . . . . ?
C15 C2 C22 C21 177.0(10) . . . . ?
Ge1 C2 C22 C21 -6.2(15) . . . . ?
C20 C21 C22 C23 -1.4(14) . . . . ?
P2 C21 C22 C23 176.5(7) . . . . ?
C20 C21 C22 C2 178.9(9) . . . . ?
P2 C21 C22 C2 -3.3(15) . . . . ?
C16 C17 C23 C22 -1.4(17) . . . . ?
C24 C17 C23 C22 178.0(10) . . . . ?
C16 C17 C23 C18 -178.5(10) . . . . ?
C24 C17 C23 C18 0.9(13) . . . . ?
C2 C22 C23 C17 3.6(15) . . . . ?
C21 C22 C23 C17 -176.1(10) . . . . ?
C2 C22 C23 C18 -179.6(9) . . . . ?
C21 C22 C23 C18 0.6(15) . . . . ?
C19 C18 C23 C17 177.6(10) . . . . ?
C25 C18 C23 C17 -1.0(13) . . . . ?
C19 C18 C23 C22 0.5(16) . . . . ?
C25 C18 C23 C22 -178.2(10) . . . . ?
C16 C17 C24 C25 178.9(13) . . . . ?
C23 C17 C24 C25 -0.4(13) . . . . ?
C19 C18 C25 C24 -177.7(12) . . . . ?
C23 C18 C25 C24 0.8(13) . . . . ?
C17 C24 C25 C18 -0.2(13) . . . . ?
C10 P1 C26 C31 -7.6(9) . . . . ?
C32 P1 C26 C31 -125.9(8) . . . . ?
C3 P1 C26 C31 114.6(8) . . . . ?
C10 P1 C26 C27 175.5(7) . . . . ?
C32 P1 C26 C27 57.1(9) . . . . ?
C3 P1 C26 C27 -62.4(9) . . . . ?
C31 C26 C27 C28 0.4(14) . . . . ?
P1 C26 C27 C28 177.3(7) . . . . ?
C26 C27 C28 C29 -2.0(15) . . . . ?
C27 C28 C29 C30 2.8(16) . . . . ?
C28 C29 C30 C31 -2.0(16) . . . . ?
C27 C26 C31 C30 0.4(15) . . . . ?
P1 C26 C31 C30 -176.6(8) . . . . ?
C29 C30 C31 C26 0.4(16) . . . . ?
C26 P1 C32 C37 -23.1(9) . . . . ?
C10 P1 C32 C37 -140.8(8) . . . . ?
C3 P1 C32 C37 99.6(8) . . . . ?
C26 P1 C32 C33 161.4(8) . . . . ?
C10 P1 C32 C33 43.7(9) . . . . ?
C3 P1 C32 C33 -75.9(8) . . . . ?
C37 C32 C33 C34 0.2(15) . . . . ?
P1 C32 C33 C34 175.7(8) . . . . ?
C32 C33 C34 C35 -0.5(16) . . . . ?
C33 C34 C35 C36 0.7(17) . . . . ?
C34 C35 C36 C37 -0.5(17) . . . . ?
C33 C32 C37 C36 -0.1(15) . . . . ?
P1 C32 C37 C36 -175.5(8) . . . . ?
C35 C36 C37 C32 0.2(16) . . . . ?
O2 P2 C38 C43 -121.8(8) . . . . ?
C21 P2 C38 C43 -1.5(10) . . . . ?
C44 P2 C38 C43 121.0(8) . . . . ?
O2 P2 C38 C39 57.8(9) . . . . ?
C21 P2 C38 C39 178.1(8) . . . . ?
C44 P2 C38 C39 -59.5(9) . . . . ?
C43 C38 C39 C40 -2.1(15) . . . . ?
P2 C38 C39 C40 178.3(8) . . . . ?
C38 C39 C40 C41 1.1(16) . . . . ?
C39 C40 C41 C42 0.5(17) . . . . ?
C40 C41 C42 C43 -1.1(16) . . . . ?
C41 C42 C43 C38 0.1(15) . . . . ?
C39 C38 C43 C42 1.5(15) . . . . ?
P2 C38 C43 C42 -178.9(8) . . . . ?
O2 P2 C44 C45 59.0(9) . . . . ?
C21 P2 C44 C45 -57.9(9) . . . . ?
C38 P2 C44 C45 179.3(8) . . . . ?
O2 P2 C44 C49 -117.4(8) . . . . ?
C21 P2 C44 C49 125.6(8) . . . . ?
C38 P2 C44 C49 2.9(10) . . . . ?
C49 C44 C45 C46 -0.2(16) . . . . ?
P2 C44 C45 C46 -176.6(9) . . . . ?
C44 C45 C46 C47 1.1(18) . . . . ?
C45 C46 C47 C48 -1.7(18) . . . . ?
C46 C47 C48 C49 1.3(18) . . . . ?
C47 C48 C49 C44 -0.3(16) . . . . ?
C45 C44 C49 C48 -0.2(16) . . . . ?
P2 C44 C49 C48 176.1(8) . . . . ?
O1 C3 C50 C51 -142.3(9) . . . . ?
P1 C3 C50 C51 94.3(10) . . . . ?
O1 C3 C50 C55 31.4(12) . . . . ?
P1 C3 C50 C55 -92.1(10) . . . . ?
C55 C50 C51 C52 -2.8(15) . . . . ?
C3 C50 C51 C52 171.0(9) . . . . ?
C50 C51 C52 C53 1.9(17) . . . . ?
C51 C52 C53 C54 0.7(17) . . . . ?
C51 C52 C53 C56 -177.1(11) . . . . ?
C52 C53 C54 C55 -2.4(17) . . . . ?
C56 C53 C54 C55 175.6(11) . . . . ?
C53 C54 C55 C50 1.5(17) . . . . ?
C51 C50 C55 C54 1.1(15) . . . . ?
C3 C50 C55 C54 -172.8(9) . . . . ?
F3_1 C1_1 S1_1 O1_1 -63.0(18) . . . . ?
F1_1 C1_1 S1_1 O1_1 54.8(19) . . . . ?
F2_1 C1_1 S1_1 O1_1 177.5(16) . . . . ?
F3_1 C1_1 S1_1 O3_1 57.0(16) . . . . ?
F1_1 C1_1 S1_1 O3_1 174.8(15) . . . . ?
F2_1 C1_1 S1_1 O3_1 -62.5(16) . . . . ?
F3_1 C1_1 S1_1 O2_1 173.9(15) . . . . ?
F1_1 C1_1 S1_1 O2_1 -68.3(16) . . . . ?
F2_1 C1_1 S1_1 O2_1 54.4(15) . . . . ?
F1_2 C1_2 S1_2 O1_2 -60.6(19) . . . . ?
F3_2 C1_2 S1_2 O1_2 56(2) . . . . ?
F2_2 C1_2 S1_2 O1_2 171.6(18) . . . . ?
F1_2 C1_2 S1_2 O2_2 61.7(18) . . . . ?
F3_2 C1_2 S1_2 O2_2 177.9(18) . . . . ?
F2_2 C1_2 S1_2 O2_2 -66.1(18) . . . . ?
F1_2 C1_2 S1_2 O3_2 -178.3(16) . . . . ?
F3_2 C1_2 S1_2 O3_2 -62.2(18) . . . . ?
F2_2 C1_2 S1_2 O3_2 53.9(17) . . . . ?
F3_3 C1_3 S1_3 O2_3 -164.8(12) . . . . ?
F1_3 C1_3 S1_3 O2_3 65.3(11) . . . . ?
F2_3 C1_3 S1_3 O2_3 -55.5(11) . . . . ?
F3_3 C1_3 S1_3 O3_3 -43.6(12) . . . . ?
F1_3 C1_3 S1_3 O3_3 -173.5(9) . . . . ?
F2_3 C1_3 S1_3 O3_3 65.7(10) . . . . ?
F3_3 C1_3 S1_3 O1_3 75.8(13) . . . . ?
F1_3 C1_3 S1_3 O1_3 -54.1(12) . . . . ?
F2_3 C1_3 S1_3 O1_3 -174.9(10) . . . . ?

_refine_diff_density_max         2.090
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_mo_BA_203small_0m
_database_code_depnum_ccdc_archive 'CCDC 2223784'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT975_mo_BA_203small_0m   
;
PROBLEM: Check Calcd Resid. Dens. 0.99Ang From O4 . 2.04 eA-3
RESPONSE: This residual electron density is due to the disordered
triflate molecule. 
;
_vrf_PLAT231_mo_BA_203small_0m   
;
PROBLEM: Hirshfeld Test (Solvent) S2 --O4 . 34.0 s.u.
RESPONSE: This could be due to disordered triflate molecule and not by 
incorrect assignment of atom-type. 
;
_vrf_PLAT412_mo_BA_203small_0m   
;
PROBLEM: Short Intra XH3 .. XHn H40 ..H43A . 1.78 Ang.
RESPONSE: It is due to the close vicinity of H-atoms of methyl and pyridine 
moieties of DMAP molecule
;
_vrf_PLAT971_mo_BA_203small_0m   
;
PROBLEM: Check Calcd Resid. Dens. 1.03Ang From F5 2.93 eA-3
RESPONSE: This residual electron density is due to the disordered
triflate molecule.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H54 Ge N2 P2, 2(C F3 S O3), 2(C H2 Cl2)'
_chemical_formula_sum            'C47 H58 Cl4 F6 Ge N2 O6 P2 S2'
_chemical_formula_weight         1201.40

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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.282(11)
_cell_length_b                   30.08(3)
_cell_length_c                   15.527(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.04(3)
_cell_angle_gamma                90
_cell_volume                     5153(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    458
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      17.38

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             2472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    1.017
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0686
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114081
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.966
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_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             9588
_reflns_number_gt                6932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²+66.1282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9588
_refine_ls_number_parameters     611
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0933
_refine_ls_wR_factor_ref         0.2506
_refine_ls_wR_factor_gt          0.2238
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.030
_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 0.89547(7) 0.64366(2) 0.20573(5) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.9788(6) 0.5995(2) 0.1479(4) 0.0203(15) Uani 1 1 d . . . . .
P1 P 1.07024(16) 0.70213(6) 0.23560(12) 0.0186(4) Uani 1 1 d . . . . .
P2 P 0.72098(17) 0.58582(6) 0.17491(12) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.7942(7) 0.6969(2) 0.1949(5) 0.0222(15) Uani 1 1 d . . . . .
N1 N 0.9317(5) 0.62635(18) 0.3305(4) 0.0157(12) Uani 1 1 d . . . . .
N2 N 1.0123(6) 0.5883(2) 0.5881(4) 0.0308(15) Uani 1 1 d . . . . .
C3 C 1.0890(6) 0.6070(2) 0.1275(4) 0.0206(15) Uani 1 1 d . . . . .
H3 H 1.1183 0.6367 0.1289 0.025 Uiso 1 1 calc R U . . .
C4 C 1.1608(7) 0.5727(2) 0.1043(5) 0.0255(16) Uani 1 1 d . . . . .
H4 H 1.2353 0.5793 0.0877 0.031 Uiso 1 1 calc R U . . .
C5 C 1.1223(6) 0.5295(2) 0.1060(4) 0.0224(15) Uani 1 1 d . . . . .
C6 C 0.9821(7) 0.4766(2) 0.1257(5) 0.0256(17) Uani 1 1 d . . . . .
C7 C 0.8734(7) 0.4638(3) 0.1427(5) 0.0287(17) Uani 1 1 d . . . . .
H7 H 0.8523 0.4332 0.1426 0.034 Uiso 1 1 calc R U . . .
C8 C 0.7939(7) 0.4963(2) 0.1600(5) 0.0262(16) Uani 1 1 d . . . . .
H8 H 0.7181 0.4873 0.1716 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8204(7) 0.5413(2) 0.1611(5) 0.0232(16) Uani 1 1 d . . . . .
C10 C 1.0107(7) 0.5218(2) 0.1262(5) 0.0214(15) Uani 1 1 d . . . . .
C11 C 0.9333(6) 0.5554(2) 0.1446(4) 0.0191(15) Uani 1 1 d . . . . .
C12 C 1.1795(7) 0.4859(2) 0.0901(5) 0.0275(17) Uani 1 1 d . . . . .
H12A H 1.2589 0.4822 0.1309 0.033 Uiso 1 1 calc R U . . .
H12B H 1.1913 0.4840 0.0287 0.033 Uiso 1 1 calc R U . . .
C13 C 1.0880(7) 0.4503(3) 0.1075(5) 0.0307(18) Uani 1 1 d . . . . .
H13A H 1.0625 0.4309 0.0554 0.037 Uiso 1 1 calc R U . . .
H13B H 1.1241 0.4316 0.1587 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6700(7) 0.6957(3) 0.1649(5) 0.0270(17) Uani 1 1 d . . . . .
H14 H 0.6335 0.6688 0.1406 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5958(7) 0.7329(3) 0.1691(6) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.5111 0.7313 0.1455 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6465(7) 0.7711(3) 0.2072(6) 0.036(2) Uani 1 1 d . . . . .
C17 C 0.8106(7) 0.8127(2) 0.2805(5) 0.0284(17) Uani 1 1 d . . . . .
C18 C 0.9296(7) 0.8174(2) 0.3179(5) 0.0274(17) Uani 1 1 d . . . . .
H18 H 0.9573 0.8435 0.3502 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0120(7) 0.7835(2) 0.3086(5) 0.0239(16) Uani 1 1 d . . . . .
H19 H 1.0957 0.7876 0.3332 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9741(6) 0.7444(2) 0.2644(5) 0.0203(15) Uani 1 1 d . . . . .
C21 C 0.7721(7) 0.7724(2) 0.2387(5) 0.0257(16) Uani 1 1 d . . . . .
C22 C 0.8489(7) 0.7371(2) 0.2315(5) 0.0221(15) Uani 1 1 d . . . . .
C23 C 0.7029(8) 0.8431(3) 0.2743(6) 0.038(2) Uani 1 1 d . . . . .
H23A H 0.7121 0.8700 0.2397 0.045 Uiso 1 1 calc R U . . .
H23B H 0.6926 0.8521 0.3336 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5938(9) 0.8148(3) 0.2271(8) 0.049(3) Uani 1 1 d . . . . .
H24A H 0.5351 0.8105 0.2656 0.059 Uiso 1 1 calc R U . . .
H24B H 0.5520 0.8295 0.1721 0.059 Uiso 1 1 calc R U . . .
C25 C 1.2084(6) 0.7003(2) 0.3208(5) 0.0231(16) Uani 1 1 d . . . . .
H25 H 1.2430 0.7311 0.3274 0.028 Uiso 1 1 calc R U . . .
C26 C 1.1835(7) 0.6863(3) 0.4094(5) 0.0286(17) Uani 1 1 d . . . . .
H26A H 1.1157 0.7038 0.4221 0.043 Uiso 1 1 calc R U . . .
H26B H 1.2559 0.6916 0.4555 0.043 Uiso 1 1 calc R U . . .
H26C H 1.1629 0.6547 0.4078 0.043 Uiso 1 1 calc R U . . .
C27 C 1.3019(7) 0.6700(3) 0.2936(6) 0.0345(19) Uani 1 1 d . . . . .
H27A H 1.2700 0.6397 0.2861 0.052 Uiso 1 1 calc R U . . .
H27B H 1.3764 0.6704 0.3393 0.052 Uiso 1 1 calc R U . . .
H27C H 1.3197 0.6806 0.2379 0.052 Uiso 1 1 calc R U . . .
C28 C 1.1167(7) 0.7245(2) 0.1376(5) 0.0261(17) Uani 1 1 d . . . . .
H28 H 1.1737 0.7024 0.1202 0.031 Uiso 1 1 calc R U . . .
C29 C 1.1849(8) 0.7685(2) 0.1539(5) 0.0311(18) Uani 1 1 d . . . . .
H29A H 1.2082 0.7783 0.0995 0.047 Uiso 1 1 calc R U . . .
H29B H 1.2577 0.7646 0.2002 0.047 Uiso 1 1 calc R U . . .
H29C H 1.1324 0.7910 0.1724 0.047 Uiso 1 1 calc R U . . .
C30 C 1.0091(8) 0.7280(3) 0.0615(5) 0.038(2) Uani 1 1 d . . . . .
H30A H 1.0357 0.7395 0.0096 0.056 Uiso 1 1 calc R U . . .
H30B H 0.9488 0.7482 0.0772 0.056 Uiso 1 1 calc R U . . .
H30C H 0.9729 0.6985 0.0482 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6172(7) 0.5910(2) 0.0662(5) 0.0249(16) Uani 1 1 d . . . . .
H31 H 0.5531 0.6131 0.0720 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6864(8) 0.6093(3) 0.0007(5) 0.0314(18) Uani 1 1 d . . . . .
H32A H 0.6337 0.6097 -0.0581 0.047 Uiso 1 1 calc R U . . .
H32B H 0.7571 0.5905 0.0000 0.047 Uiso 1 1 calc R U . . .
H32C H 0.7133 0.6396 0.0176 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5544(8) 0.5473(3) 0.0345(6) 0.036(2) Uani 1 1 d . . . . .
H33A H 0.4972 0.5521 -0.0216 0.054 Uiso 1 1 calc R U . . .
H33B H 0.5105 0.5363 0.0784 0.054 Uiso 1 1 calc R U . . .
H33C H 0.6152 0.5253 0.0262 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6276(7) 0.5681(3) 0.2525(5) 0.0266(16) Uani 1 1 d . . . . .
H34 H 0.5758 0.5429 0.2247 0.032 Uiso 1 1 calc R U . . .
C35 C 0.5437(8) 0.6059(3) 0.2650(6) 0.042(2) Uani 1 1 d . . . . .
H35A H 0.4919 0.6136 0.2081 0.063 Uiso 1 1 calc R U . . .
H35B H 0.5919 0.6318 0.2890 0.063 Uiso 1 1 calc R U . . .
H35C H 0.4930 0.5966 0.3059 0.063 Uiso 1 1 calc R U . . .
C36 C 0.7019(7) 0.5518(3) 0.3381(5) 0.0326(19) Uani 1 1 d . . . . .
H36A H 0.7603 0.5296 0.3264 0.049 Uiso 1 1 calc R U . . .
H36B H 0.6485 0.5381 0.3730 0.049 Uiso 1 1 calc R U . . .
H36C H 0.7454 0.5768 0.3707 0.049 Uiso 1 1 calc R U . . .
C37 C 0.8895(7) 0.6495(3) 0.3880(5) 0.0290(17) Uani 1 1 d . . . . .
H37 H 0.8411 0.6749 0.3688 0.035 Uiso 1 1 calc R U . . .
C38 C 0.9126(7) 0.6384(3) 0.4750(5) 0.0301(18) Uani 1 1 d . . . . .
H38 H 0.8804 0.6557 0.5159 0.036 Uiso 1 1 calc R U . . .
C39 C 0.9856(7) 0.6005(3) 0.5039(5) 0.0286(17) Uani 1 1 d . . . . .
C40 C 1.0293(7) 0.5767(3) 0.4391(5) 0.0279(17) Uani 1 1 d . . . . .
H40 H 1.0786 0.5512 0.4548 0.033 Uiso 1 1 calc R U . . .
C41 C 1.0007(7) 0.5906(3) 0.3538(5) 0.0250(16) Uani 1 1 d . . . . .
H41 H 1.0303 0.5744 0.3101 0.030 Uiso 1 1 calc R U . . .
C42 C 0.9728(8) 0.6141(3) 0.6556(5) 0.035(2) Uani 1 1 d . . . . .
H42A H 1.0082 0.6439 0.6580 0.053 Uiso 1 1 calc R U . . .
H42B H 0.9993 0.5994 0.7128 0.053 Uiso 1 1 calc R U . . .
H42C H 0.8842 0.6164 0.6419 0.053 Uiso 1 1 calc R U . . .
C43 C 1.0872(8) 0.5491(3) 0.6178(6) 0.041(2) Uani 1 1 d . . . . .
H43A H 1.1102 0.5347 0.5671 0.061 Uiso 1 1 calc R U . . .
H43B H 1.0410 0.5281 0.6462 0.061 Uiso 1 1 calc R U . . .
H43C H 1.1604 0.5582 0.6600 0.061 Uiso 1 1 calc R U . . .
S1 S 0.7623(2) 0.51827(9) 0.61438(16) 0.0450(6) Uani 1 1 d . . . . .
F1 F 0.5541(5) 0.4770(2) 0.5771(4) 0.0658(17) Uani 1 1 d . . . . .
F2 F 0.7036(6) 0.4369(2) 0.6362(5) 0.0679(18) Uani 1 1 d . . . . .
F3 F 0.6280(6) 0.4835(2) 0.7136(4) 0.0654(18) Uani 1 1 d . . . . .
O1 O 0.7006(7) 0.5595(2) 0.6167(6) 0.065(2) Uani 1 1 d . . . . .
O2 O 0.7787(6) 0.5068(2) 0.5280(4) 0.0483(16) Uani 1 1 d . . . . .
O3 O 0.8643(6) 0.5098(3) 0.6848(5) 0.067(2) Uani 1 1 d . . . . .
C44 C 0.6595(9) 0.4771(3) 0.6369(7) 0.047(2) Uani 1 1 d . . . . .
S2 S 0.3138(4) 0.67721(10) -0.00975(17) 0.0716(10) Uani 1 1 d . . . . .
F4 F 0.2926(7) 0.6654(3) -0.1743(5) 0.0846(13) Uani 1 1 d . . . . .
F5 F 0.4783(7) 0.6684(3) -0.0928(5) 0.0846(13) Uani 1 1 d . . . . .
F6 F 0.3577(7) 0.6090(3) -0.0944(5) 0.0846(13) Uani 1 1 d . . . . .
O4 O 0.1771(6) 0.6557(2) -0.0375(5) 0.0579(11) Uani 1 1 d . . . . .
O5 O 0.3053(6) 0.7228(2) -0.0215(5) 0.0579(11) Uani 1 1 d . . . . .
O6 O 0.3717(6) 0.6581(2) 0.0693(5) 0.0579(11) Uani 1 1 d . . . . .
C45 C 0.3514(14) 0.6524(4) -0.1001(7) 0.0716(10) Uani 1 1 d . . . . .
Cl1 Cl 0.3336(3) 0.61749(9) 0.5786(2) 0.0705(9) Uani 1 1 d . . . . .
Cl2 Cl 0.4398(3) 0.56719(10) 0.73360(19) 0.0625(7) Uani 1 1 d . . . . .
C46 C 0.4185(9) 0.5707(3) 0.6193(7) 0.052(3) Uani 1 1 d . U . . .
H46A H 0.4984 0.5722 0.6025 0.063 Uiso 1 1 calc R U . . .
H46B H 0.3763 0.5437 0.5924 0.063 Uiso 1 1 calc R U . . .
Cl3 Cl 0.5974(3) 0.82996(12) -0.0119(2) 0.0807(10) Uani 1 1 d . . . . .
Cl4 Cl 0.7136(3) 0.74885(12) -0.0513(2) 0.0752(9) Uani 1 1 d . . . . .
C47 C 0.5822(13) 0.7759(4) -0.0588(10) 0.089(4) Uani 1 1 d . U . . .
H47A H 0.5287 0.7581 -0.0291 0.107 Uiso 1 1 calc R U . . .
H47B H 0.5421 0.7784 -0.1217 0.107 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 C1 1.951(7) . ?
Ge1 C2 1.954(7) . ?
Ge1 N1 1.964(6) . ?
Ge1 P2 2.596(3) . ?
Ge1 P1 2.610(3) . ?
C1 C3 1.364(10) . ?
C1 C11 1.420(10) . ?
P1 C20 1.788(7) . ?
P1 C25 1.823(7) . ?
P1 C28 1.837(7) . ?
P2 C9 1.789(7) . ?
P2 C34 1.837(8) . ?
P2 C31 1.849(7) . ?
C2 C14 1.381(10) . ?
C2 C22 1.421(10) . ?
N1 C37 1.300(10) . ?
N1 C41 1.333(9) . ?
N2 C39 1.331(10) . ?
N2 C42 1.447(10) . ?
N2 C43 1.469(11) . ?
C3 C4 1.406(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(11) . ?
C4 H4 0.9500 . ?
C5 C10 1.378(10) . ?
C5 C12 1.504(10) . ?
C6 C7 1.362(11) . ?
C6 C10 1.398(10) . ?
C6 C13 1.509(11) . ?
C7 C8 1.392(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(10) . ?
C8 H8 0.9500 . ?
C9 C11 1.416(10) . ?
C10 C11 1.404(10) . ?
C12 C13 1.550(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.406(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(12) . ?
C15 H15 0.9500 . ?
C16 C21 1.400(11) . ?
C16 C24 1.502(11) . ?
C17 C18 1.354(12) . ?
C17 C21 1.401(11) . ?
C17 C23 1.507(11) . ?
C18 C19 1.408(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(10) . ?
C19 H19 0.9500 . ?
C20 C22 1.415(10) . ?
C21 C22 1.390(10) . ?
C23 C24 1.548(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C27 1.519(10) . ?
C25 C26 1.520(11) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.511(12) . ?
C28 C29 1.526(10) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.509(11) . ?
C31 C33 1.526(10) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.498(11) . ?
C34 C35 1.515(11) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.364(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.422(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.404(11) . ?
C40 C41 1.362(10) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
S1 O1 1.426(7) . ?
S1 O2 1.434(7) . ?
S1 O3 1.435(7) . ?
S1 C44 1.781(11) . ?
F1 C44 1.347(12) . ?
F2 C44 1.308(11) . ?
F3 C44 1.327(11) . ?
S2 O5 1.384(8) . ?
S2 O6 1.388(7) . ?
S2 O4 1.644(8) . ?
S2 C45 1.718(11) . ?
F4 C45 1.265(12) . ?
F5 C45 1.492(17) . ?
F6 C45 1.311(13) . ?
Cl1 C46 1.743(10) . ?
Cl2 C46 1.744(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
Cl3 C47 1.774(15) . ?
Cl4 C47 1.673(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?

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
C1 Ge1 C2 147.9(3) . . ?
C1 Ge1 N1 104.6(3) . . ?
C2 Ge1 N1 107.5(3) . . ?
C1 Ge1 P2 83.0(2) . . ?
C2 Ge1 P2 97.2(2) . . ?
N1 Ge1 P2 89.89(17) . . ?
C1 Ge1 P1 97.0(2) . . ?
C2 Ge1 P1 82.5(2) . . ?
N1 Ge1 P1 90.53(17) . . ?
P2 Ge1 P1 179.57(7) . . ?
C3 C1 C11 119.1(6) . . ?
C3 C1 Ge1 123.0(5) . . ?
C11 C1 Ge1 116.6(5) . . ?
C20 P1 C25 108.1(3) . . ?
C20 P1 C28 103.9(3) . . ?
C25 P1 C28 105.3(4) . . ?
C20 P1 Ge1 92.8(2) . . ?
C25 P1 Ge1 127.5(3) . . ?
C28 P1 Ge1 115.8(3) . . ?
C9 P2 C34 108.8(4) . . ?
C9 P2 C31 104.3(3) . . ?
C34 P2 C31 106.4(4) . . ?
C9 P2 Ge1 93.1(3) . . ?
C34 P2 Ge1 126.1(3) . . ?
C31 P2 Ge1 115.0(2) . . ?
C14 C2 C22 118.9(7) . . ?
C14 C2 Ge1 122.8(6) . . ?
C22 C2 Ge1 117.7(5) . . ?
C37 N1 C41 121.6(6) . . ?
C37 N1 Ge1 120.3(5) . . ?
C41 N1 Ge1 118.1(5) . . ?
C39 N2 C42 121.6(7) . . ?
C39 N2 C43 121.8(7) . . ?
C42 N2 C43 116.5(7) . . ?
C1 C3 C4 122.7(7) . . ?
C1 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C10 118.2(7) . . ?
C4 C5 C12 132.3(7) . . ?
C10 C5 C12 109.5(6) . . ?
C7 C6 C10 119.4(7) . . ?
C7 C6 C13 132.0(7) . . ?
C10 C6 C13 108.6(7) . . ?
C6 C7 C8 118.8(7) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 122.9(7) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C11 119.4(7) . . ?
C8 C9 P2 126.5(6) . . ?
C11 C9 P2 114.0(5) . . ?
C5 C10 C6 112.6(7) . . ?
C5 C10 C11 124.2(7) . . ?
C6 C10 C11 123.2(7) . . ?
C10 C11 C9 116.3(6) . . ?
C10 C11 C1 116.4(6) . . ?
C9 C11 C1 127.3(6) . . ?
C5 C12 C13 104.5(6) . . ?
C5 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
C5 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
C6 C13 C12 104.6(6) . . ?
C6 C13 H13A 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C6 C13 H13B 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C2 C14 C15 122.4(7) . . ?
C2 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 119.3(7) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C21 118.6(7) . . ?
C15 C16 C24 132.8(8) . . ?
C21 C16 C24 108.6(7) . . ?
C18 C17 C21 118.2(7) . . ?
C18 C17 C23 132.7(7) . . ?
C21 C17 C23 109.1(7) . . ?
C17 C18 C19 119.8(7) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 121.6(7) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C22 119.6(7) . . ?
C19 C20 P1 126.0(6) . . ?
C22 C20 P1 114.2(5) . . ?
C22 C21 C16 123.6(7) . . ?
C22 C21 C17 124.0(7) . . ?
C16 C21 C17 112.3(7) . . ?
C21 C22 C20 116.4(7) . . ?
C21 C22 C2 117.1(7) . . ?
C20 C22 C2 126.5(6) . . ?
C17 C23 C24 104.4(7) . . ?
C17 C23 H23A 110.9 . . ?
C24 C23 H23A 110.9 . . ?
C17 C23 H23B 110.9 . . ?
C24 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C16 C24 C23 105.6(7) . . ?
C16 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C16 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
C27 C25 C26 110.8(6) . . ?
C27 C25 P1 110.8(5) . . ?
C26 C25 P1 112.0(5) . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
P1 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 111.4(7) . . ?
C30 C28 P1 110.6(6) . . ?
C29 C28 P1 113.7(5) . . ?
C30 C28 H28 106.9 . . ?
C29 C28 H28 106.9 . . ?
P1 C28 H28 106.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 111.5(7) . . ?
C32 C31 P2 109.2(5) . . ?
C33 C31 P2 112.6(5) . . ?
C32 C31 H31 107.8 . . ?
C33 C31 H31 107.8 . . ?
P2 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 112.5(7) . . ?
C36 C34 P2 112.7(5) . . ?
C35 C34 P2 109.0(5) . . ?
C36 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
P2 C34 H34 107.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C38 121.8(7) . . ?
N1 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C39 119.1(7) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
N2 C39 C40 121.5(7) . . ?
N2 C39 C38 121.8(7) . . ?
C40 C39 C38 116.7(7) . . ?
C41 C40 C39 119.6(7) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
N1 C41 C40 121.1(7) . . ?
N1 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 H43A 109.5 . . ?
N2 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 S1 O2 113.1(5) . . ?
O1 S1 O3 116.9(5) . . ?
O2 S1 O3 115.5(5) . . ?
O1 S1 C44 105.0(5) . . ?
O2 S1 C44 103.4(5) . . ?
O3 S1 C44 100.3(5) . . ?
F2 C44 F3 108.4(8) . . ?
F2 C44 F1 106.0(9) . . ?
F3 C44 F1 104.7(8) . . ?
F2 C44 S1 112.1(7) . . ?
F3 C44 S1 112.5(7) . . ?
F1 C44 S1 112.6(7) . . ?
O5 S2 O6 122.2(5) . . ?
O5 S2 O4 108.6(4) . . ?
O6 S2 O4 108.2(4) . . ?
O5 S2 C45 110.1(5) . . ?
O6 S2 C45 113.1(5) . . ?
O4 S2 C45 89.6(6) . . ?
F4 C45 F6 112.2(11) . . ?
F4 C45 F5 106.4(10) . . ?
F6 C45 F5 106.2(9) . . ?
F4 C45 S2 116.0(8) . . ?
F6 C45 S2 113.4(8) . . ?
F5 C45 S2 101.2(9) . . ?
Cl1 C46 Cl2 111.5(6) . . ?
Cl1 C46 H46A 109.3 . . ?
Cl2 C46 H46A 109.3 . . ?
Cl1 C46 H46B 109.3 . . ?
Cl2 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
Cl4 C47 Cl3 114.1(8) . . ?
Cl4 C47 H47A 108.7 . . ?
Cl3 C47 H47A 108.7 . . ?
Cl4 C47 H47B 108.7 . . ?
Cl3 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?

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
C11 C1 C3 C4 -1.0(11) . . . . ?
Ge1 C1 C3 C4 165.4(6) . . . . ?
C1 C3 C4 C5 -3.1(11) . . . . ?
C3 C4 C5 C10 3.3(10) . . . . ?
C3 C4 C5 C12 -176.3(7) . . . . ?
C10 C6 C7 C8 0.0(11) . . . . ?
C13 C6 C7 C8 177.9(8) . . . . ?
C6 C7 C8 C9 -0.2(12) . . . . ?
C7 C8 C9 C11 -0.5(11) . . . . ?
C7 C8 C9 P2 175.3(6) . . . . ?
C34 P2 C9 C8 35.8(8) . . . . ?
C31 P2 C9 C8 -77.5(7) . . . . ?
Ge1 P2 C9 C8 165.7(7) . . . . ?
C34 P2 C9 C11 -148.2(5) . . . . ?
C31 P2 C9 C11 98.5(6) . . . . ?
Ge1 P2 C9 C11 -18.3(5) . . . . ?
C4 C5 C10 C6 -180.0(7) . . . . ?
C12 C5 C10 C6 -0.3(9) . . . . ?
C4 C5 C10 C11 0.4(11) . . . . ?
C12 C5 C10 C11 -179.9(7) . . . . ?
C7 C6 C10 C5 -178.7(7) . . . . ?
C13 C6 C10 C5 2.9(9) . . . . ?
C7 C6 C10 C11 0.9(11) . . . . ?
C13 C6 C10 C11 -177.5(7) . . . . ?
C5 C10 C11 C9 178.0(7) . . . . ?
C6 C10 C11 C9 -1.5(10) . . . . ?
C5 C10 C11 C1 -4.3(10) . . . . ?
C6 C10 C11 C1 176.1(7) . . . . ?
C8 C9 C11 C10 1.3(10) . . . . ?
P2 C9 C11 C10 -175.0(5) . . . . ?
C8 C9 C11 C1 -176.1(7) . . . . ?
P2 C9 C11 C1 7.6(10) . . . . ?
C3 C1 C11 C10 4.5(10) . . . . ?
Ge1 C1 C11 C10 -162.8(5) . . . . ?
C3 C1 C11 C9 -178.2(7) . . . . ?
Ge1 C1 C11 C9 14.6(10) . . . . ?
C4 C5 C12 C13 177.3(8) . . . . ?
C10 C5 C12 C13 -2.3(8) . . . . ?
C7 C6 C13 C12 177.7(8) . . . . ?
C10 C6 C13 C12 -4.2(8) . . . . ?
C5 C12 C13 C6 3.8(8) . . . . ?
C22 C2 C14 C15 0.2(12) . . . . ?
Ge1 C2 C14 C15 170.7(6) . . . . ?
C2 C14 C15 C16 -2.8(13) . . . . ?
C14 C15 C16 C21 1.9(14) . . . . ?
C14 C15 C16 C24 -175.7(10) . . . . ?
C21 C17 C18 C19 4.4(11) . . . . ?
C23 C17 C18 C19 -176.3(8) . . . . ?
C17 C18 C19 C20 -2.2(11) . . . . ?
C18 C19 C20 C22 -3.3(11) . . . . ?
C18 C19 C20 P1 171.3(6) . . . . ?
C25 P1 C20 C19 32.8(7) . . . . ?
C28 P1 C20 C19 -78.7(7) . . . . ?
Ge1 P1 C20 C19 163.9(6) . . . . ?
C25 P1 C20 C22 -152.3(5) . . . . ?
C28 P1 C20 C22 96.2(6) . . . . ?
Ge1 P1 C20 C22 -21.2(5) . . . . ?
C15 C16 C21 C22 1.5(13) . . . . ?
C24 C16 C21 C22 179.7(8) . . . . ?
C15 C16 C21 C17 -176.6(8) . . . . ?
C24 C16 C21 C17 1.5(11) . . . . ?
C18 C17 C21 C22 -1.3(12) . . . . ?
C23 C17 C21 C22 179.2(7) . . . . ?
C18 C17 C21 C16 176.8(8) . . . . ?
C23 C17 C21 C16 -2.7(10) . . . . ?
C16 C21 C22 C20 178.1(7) . . . . ?
C17 C21 C22 C20 -4.0(11) . . . . ?
C16 C21 C22 C2 -4.0(11) . . . . ?
C17 C21 C22 C2 173.9(7) . . . . ?
C19 C20 C22 C21 6.1(10) . . . . ?
P1 C20 C22 C21 -169.1(5) . . . . ?
C19 C20 C22 C2 -171.6(7) . . . . ?
P1 C20 C22 C2 13.2(10) . . . . ?
C14 C2 C22 C21 3.0(10) . . . . ?
Ge1 C2 C22 C21 -167.9(5) . . . . ?
C14 C2 C22 C20 -179.3(7) . . . . ?
Ge1 C2 C22 C20 9.8(10) . . . . ?
C18 C17 C23 C24 -176.8(9) . . . . ?
C21 C17 C23 C24 2.6(10) . . . . ?
C15 C16 C24 C23 178.0(10) . . . . ?
C21 C16 C24 C23 0.2(11) . . . . ?
C17 C23 C24 C16 -1.6(10) . . . . ?
C20 P1 C25 C27 -171.4(6) . . . . ?
C28 P1 C25 C27 -60.9(6) . . . . ?
Ge1 P1 C25 C27 80.2(6) . . . . ?
C20 P1 C25 C26 64.3(6) . . . . ?
C28 P1 C25 C26 174.8(5) . . . . ?
Ge1 P1 C25 C26 -44.1(6) . . . . ?
C20 P1 C28 C30 -66.1(6) . . . . ?
C25 P1 C28 C30 -179.7(6) . . . . ?
Ge1 P1 C28 C30 33.9(6) . . . . ?
C20 P1 C28 C29 60.0(7) . . . . ?
C25 P1 C28 C29 -53.5(7) . . . . ?
Ge1 P1 C28 C29 160.1(5) . . . . ?
C9 P2 C31 C32 -70.0(6) . . . . ?
C34 P2 C31 C32 175.2(5) . . . . ?
Ge1 P2 C31 C32 30.4(6) . . . . ?
C9 P2 C31 C33 54.5(7) . . . . ?
C34 P2 C31 C33 -60.4(7) . . . . ?
Ge1 P2 C31 C33 154.9(5) . . . . ?
C9 P2 C34 C36 54.1(7) . . . . ?
C31 P2 C34 C36 165.9(6) . . . . ?
Ge1 P2 C34 C36 -54.5(7) . . . . ?
C9 P2 C34 C35 179.7(6) . . . . ?
C31 P2 C34 C35 -68.5(7) . . . . ?
Ge1 P2 C34 C35 71.1(7) . . . . ?
C41 N1 C37 C38 -0.4(11) . . . . ?
Ge1 N1 C37 C38 179.8(6) . . . . ?
N1 C37 C38 C39 0.4(12) . . . . ?
C42 N2 C39 C40 176.6(8) . . . . ?
C43 N2 C39 C40 -1.0(12) . . . . ?
C42 N2 C39 C38 -2.7(12) . . . . ?
C43 N2 C39 C38 179.7(8) . . . . ?
C37 C38 C39 N2 179.3(8) . . . . ?
C37 C38 C39 C40 -0.1(11) . . . . ?
N2 C39 C40 C41 -179.5(7) . . . . ?
C38 C39 C40 C41 -0.1(11) . . . . ?
C37 N1 C41 C40 0.2(11) . . . . ?
Ge1 N1 C41 C40 179.9(6) . . . . ?
C39 C40 C41 N1 0.1(12) . . . . ?
O1 S1 C44 F2 179.4(7) . . . . ?
O2 S1 C44 F2 60.7(8) . . . . ?
O3 S1 C44 F2 -58.9(8) . . . . ?
O1 S1 C44 F3 -58.1(8) . . . . ?
O2 S1 C44 F3 -176.8(7) . . . . ?
O3 S1 C44 F3 63.6(8) . . . . ?
O1 S1 C44 F1 60.0(8) . . . . ?
O2 S1 C44 F1 -58.8(8) . . . . ?
O3 S1 C44 F1 -178.3(7) . . . . ?
O5 S2 C45 F4 -46.2(14) . . . . ?
O6 S2 C45 F4 173.2(10) . . . . ?
O4 S2 C45 F4 63.5(12) . . . . ?
O5 S2 C45 F6 -178.2(9) . . . . ?
O6 S2 C45 F6 41.2(13) . . . . ?
O4 S2 C45 F6 -68.5(11) . . . . ?
O5 S2 C45 F5 68.5(7) . . . . ?
O6 S2 C45 F5 -72.1(8) . . . . ?
O4 S2 C45 F5 178.2(6) . . . . ?

_refine_diff_density_max         3.111
_refine_diff_density_min         -2.112
_refine_diff_density_rms         0.154

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2256463'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-11-16 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         'C48 H36 F Ge P2, C F3 O3 S [+ solvent]'
_chemical_formula_sum            'C49 H36 F4 Ge O3 P2 S'
_chemical_formula_weight         915.37

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
# start Validation Reply Form
_vrf_PLAT230_platon_sq           
;
PROBLEM: Hirshfeld Test Diff for Ge1 --F1 . 7.3 s.u. 
RESPONSE: 'The quality of the data is poor due to the crystal quality. However,
this does not indicate an incorrect atom-type 
assignment.'
;
# end Validation Reply Form 
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.046(3)
_cell_length_b                   18.494(6)
_cell_length_c                   23.535(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.484(12)
_cell_angle_gamma                90
_cell_volume                     4335(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4434
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.888
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3261
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40939
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         25.260
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7709
_reflns_number_gt                5285
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7709
_refine_ls_number_parameters     541
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_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 0.46082(3) 0.41758(2) 0.64015(2) 0.02799(12) Uani 1 1 d . . . . .
O1 O 0.4583(3) 0.46640(15) 0.77298(11) 0.0539(8) Uani 1 1 d . . . . .
S1 S 0.36991(11) 0.48749(5) 0.81462(5) 0.0463(3) Uani 1 1 d . . . . .
C1 C 0.5101(3) 0.37844(18) 0.56991(14) 0.0273(8) Uani 1 1 d . . . . .
F1 F 0.58218(19) 0.48848(10) 0.65630(9) 0.0398(5) Uani 1 1 d . . . . .
P1 P 0.58116(8) 0.32515(5) 0.69434(4) 0.0270(2) Uani 1 1 d . . . . .
C4 C 0.5211(4) 0.3703(2) 0.46626(16) 0.0439(10) Uani 1 1 d . . . . .
H4 H 0.495995 0.389451 0.428930 0.053 Uiso 1 1 calc R U . . .
F4 F 0.5828(3) 0.54308(16) 0.87436(12) 0.0877(9) Uani 1 1 d . . . . .
C3 C 0.4757(4) 0.40400(19) 0.51444(15) 0.0362(9) Uani 1 1 d . . . . .
H3 H 0.419766 0.445470 0.508533 0.043 Uiso 1 1 calc R U . . .
F3 F 0.4263(3) 0.51365(17) 0.92484(12) 0.0997(11) Uani 1 1 d . . . . .
O3 O 0.3136(3) 0.55898(15) 0.80695(14) 0.0670(9) Uani 1 1 d . . . . .
P2 P 0.25377(9) 0.29800(5) 0.61409(4) 0.0280(2) Uani 1 1 d . . . . .
O2 O 0.2790(3) 0.43235(14) 0.82847(12) 0.0528(8) Uani 1 1 d . . . . .
F2 F 0.5478(3) 0.43118(16) 0.89273(11) 0.0776(8) Uani 1 1 d . . . . .
C2 C 0.2943(3) 0.46844(17) 0.64051(14) 0.0265(8) Uani 1 1 d . . . . .
C6 C 0.7182(3) 0.22326(19) 0.53220(16) 0.0360(9) Uani 1 1 d . . . . .
C5 C 0.6002(4) 0.3109(2) 0.47365(15) 0.0392(9) Uani 1 1 d . . . . .
C7 C 0.7611(3) 0.1922(2) 0.58436(16) 0.0384(9) Uani 1 1 d . . . . .
H7 H 0.817086 0.150659 0.586873 0.046 Uiso 1 1 calc R U . . .
C8 C 0.7202(3) 0.22332(18) 0.63454(15) 0.0325(8) Uani 1 1 d . . . . .
H8 H 0.750781 0.202371 0.670756 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6372(3) 0.28325(18) 0.63214(14) 0.0288(8) Uani 1 1 d . . . . .
C10 C 0.5938(3) 0.31683(18) 0.57823(14) 0.0259(8) Uani 1 1 d . . . . .
C11 C 0.6365(3) 0.28435(18) 0.52981(15) 0.0312(8) Uani 1 1 d . . . . .
C12 C 0.6627(4) 0.2609(2) 0.43316(17) 0.0570(12) Uani 1 1 d . . . . .
H12A H 0.722228 0.288322 0.410581 0.068 Uiso 1 1 calc R U . . .
H12B H 0.592180 0.236835 0.406416 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7437(4) 0.2048(2) 0.47174(16) 0.0517(11) Uani 1 1 d . . . . .
H13A H 0.712701 0.155157 0.461356 0.062 Uiso 1 1 calc R U . . .
H13B H 0.840594 0.208399 0.468103 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3044(4) 0.53894(18) 0.66091(15) 0.0343(9) Uani 1 1 d . . . . .
H14 H 0.388945 0.555288 0.679171 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1948(4) 0.58760(19) 0.65580(15) 0.0394(9) Uani 1 1 d . . . . .
H15 H 0.204649 0.634905 0.671507 0.047 Uiso 1 1 calc R U . . .
C16 C 0.0750(4) 0.56507(19) 0.62789(15) 0.0337(9) Uani 1 1 d . . . . .
C17 C -0.0672(3) 0.4796(2) 0.57904(15) 0.0372(9) Uani 1 1 d . . . . .
C19 C 0.0005(3) 0.3567(2) 0.57047(14) 0.0342(9) Uani 1 1 d . . . . .
H19 H -0.023481 0.308461 0.559549 0.041 Uiso 1 1 calc R U . . .
C18 C -0.0973(4) 0.4109(2) 0.56028(16) 0.0403(10) Uani 1 1 d . . . . .
H18 H -0.183576 0.399942 0.540557 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1318(3) 0.37029(18) 0.59598(13) 0.0279(8) Uani 1 1 d . . . . .
C21 C 0.1675(3) 0.44228(18) 0.61399(13) 0.0256(8) Uani 1 1 d . . . . .
C22 C 0.0627(3) 0.49404(18) 0.60707(14) 0.0294(8) Uani 1 1 d . . . . .
C23 C -0.0580(4) 0.6027(2) 0.61489(18) 0.0531(11) Uani 1 1 d . . . . .
H23A H -0.048680 0.647838 0.593165 0.064 Uiso 1 1 calc R U . . .
H23B H -0.095244 0.614580 0.650670 0.064 Uiso 1 1 calc R U . . .
C24 C -0.1491(4) 0.5478(2) 0.57842(18) 0.0514(11) Uani 1 1 d . . . . .
H24A H -0.232890 0.539258 0.595385 0.062 Uiso 1 1 calc R U . . .
H24B H -0.172689 0.565818 0.538768 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4916(3) 0.26226(18) 0.73372(14) 0.0278(8) Uani 1 1 d . . . . .
C26 C 0.4245(4) 0.2893(2) 0.77774(17) 0.0457(10) Uani 1 1 d . . . . .
H26 H 0.423527 0.339700 0.785510 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3591(4) 0.2408(2) 0.80985(18) 0.0551(12) Uani 1 1 d . . . . .
H27 H 0.312505 0.258511 0.839612 0.066 Uiso 1 1 calc R U . . .
C28 C 0.3607(4) 0.1679(2) 0.79936(17) 0.0455(10) Uani 1 1 d . . . . .
H28 H 0.317769 0.135572 0.822536 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4241(4) 0.1416(2) 0.75540(16) 0.0404(9) Uani 1 1 d . . . . .
H29 H 0.422442 0.091266 0.747274 0.048 Uiso 1 1 calc R U . . .
C30 C 0.4905(3) 0.18847(19) 0.72302(15) 0.0354(9) Uani 1 1 d . . . . .
H30 H 0.535765 0.169992 0.693124 0.042 Uiso 1 1 calc R U . . .
C31 C 0.7274(3) 0.35696(19) 0.74001(14) 0.0309(8) Uani 1 1 d . . . . .
C32 C 0.8232(4) 0.3971(2) 0.71637(17) 0.0429(10) Uani 1 1 d . . . . .
H32 H 0.810384 0.408181 0.676613 0.051 Uiso 1 1 calc R U . . .
C33 C 0.9370(4) 0.4211(2) 0.75033(18) 0.0475(10) Uani 1 1 d . . . . .
H33 H 1.002444 0.448130 0.733678 0.057 Uiso 1 1 calc R U . . .
C34 C 0.9564(4) 0.4063(2) 0.80769(18) 0.0542(12) Uani 1 1 d . . . . .
H34 H 1.035469 0.422589 0.830691 0.065 Uiso 1 1 calc R U . . .
C35 C 0.8618(4) 0.3678(3) 0.83200(18) 0.0737(16) Uani 1 1 d . . . . .
H35 H 0.874578 0.358225 0.871992 0.088 Uiso 1 1 calc R U . . .
C36 C 0.7471(4) 0.3429(2) 0.79825(16) 0.0534(12) Uani 1 1 d . . . . .
H36 H 0.681991 0.316023 0.815251 0.064 Uiso 1 1 calc R U . . .
C37 C 0.2674(3) 0.24847(18) 0.54783(15) 0.0299(8) Uani 1 1 d . . . . .
C38 C 0.3610(4) 0.19307(19) 0.54985(16) 0.0386(9) Uani 1 1 d . . . . .
H38 H 0.415633 0.183004 0.585005 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3768(4) 0.1519(2) 0.50175(17) 0.0438(10) Uani 1 1 d . . . . .
H39 H 0.440085 0.113482 0.504404 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3003(4) 0.1671(2) 0.45029(18) 0.0507(11) Uani 1 1 d . . . . .
H40 H 0.311440 0.139693 0.417099 0.061 Uiso 1 1 calc R U . . .
C41 C 0.2080(5) 0.2221(2) 0.44718(17) 0.0561(12) Uani 1 1 d . . . . .
H41 H 0.154116 0.231990 0.411799 0.067 Uiso 1 1 calc R U . . .
C42 C 0.1922(4) 0.2636(2) 0.49535(16) 0.0437(10) Uani 1 1 d . . . . .
H42 H 0.129724 0.302373 0.492248 0.052 Uiso 1 1 calc R U . . .
C43 C 0.1575(3) 0.23599(19) 0.65471(14) 0.0309(8) Uani 1 1 d . . . . .
C44 C 0.1031(4) 0.2637(2) 0.70111(17) 0.0424(10) Uani 1 1 d . . . . .
H44 H 0.115857 0.313243 0.710988 0.051 Uiso 1 1 calc R U . . .
C45 C 0.0296(4) 0.2195(3) 0.73352(18) 0.0539(12) Uani 1 1 d . . . . .
H45 H -0.008267 0.239164 0.765091 0.065 Uiso 1 1 calc R U . . .
C46 C 0.0118(4) 0.1481(3) 0.72011(18) 0.0537(12) Uani 1 1 d . . . . .
H46 H -0.038307 0.118171 0.742384 0.064 Uiso 1 1 calc R U . . .
C47 C 0.0664(4) 0.1191(2) 0.67413(19) 0.0603(13) Uani 1 1 d . . . . .
H47 H 0.054187 0.069358 0.664824 0.072 Uiso 1 1 calc R U . . .
C48 C 0.1395(4) 0.1633(2) 0.64155(17) 0.0470(10) Uani 1 1 d . . . . .
H48 H 0.177423 0.143382 0.610064 0.056 Uiso 1 1 calc R U . . .
C49 C 0.4885(5) 0.4941(3) 0.8794(2) 0.0615(13) 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
Ge1 F1 1.797(2) . ?
Ge1 C2 1.920(3) . ?
Ge1 C1 1.927(3) . ?
Ge1 P1 2.3683(11) . ?
O1 S1 1.459(3) . ?
S1 O2 1.434(3) . ?
S1 O3 1.440(3) . ?
S1 C49 1.813(5) . ?
C1 C3 1.389(5) . ?
C1 C10 1.415(4) . ?
P1 C25 1.800(3) . ?
P1 C31 1.802(3) . ?
P1 C9 1.810(3) . ?
C4 C5 1.354(5) . ?
C4 C3 1.420(5) . ?
C4 H4 0.9500 . ?
F4 C49 1.327(5) . ?
C3 H3 0.9500 . ?
F3 C49 1.355(5) . ?
P2 C20 1.826(3) . ?
P2 C37 1.829(3) . ?
P2 C43 1.845(3) . ?
F2 C49 1.327(5) . ?
C2 C14 1.388(4) . ?
C2 C21 1.428(4) . ?
C6 C7 1.373(5) . ?
C6 C11 1.394(5) . ?
C6 C13 1.517(5) . ?
C5 C11 1.413(5) . ?
C5 C12 1.522(5) . ?
C7 C8 1.421(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(5) . ?
C10 C11 1.403(4) . ?
C12 C13 1.540(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.415(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(5) . ?
C15 H15 0.9500 . ?
C16 C22 1.402(5) . ?
C16 C23 1.502(5) . ?
C17 C18 1.366(5) . ?
C17 C22 1.409(5) . ?
C17 C24 1.506(5) . ?
C19 C20 1.399(5) . ?
C19 C18 1.403(5) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.429(5) . ?
C21 C22 1.417(4) . ?
C23 C24 1.549(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.387(5) . ?
C25 C26 1.400(4) . ?
C26 C27 1.392(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.384(5) . ?
C31 C32 1.389(5) . ?
C32 C33 1.380(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.366(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.387(5) . ?
C37 C42 1.390(5) . ?
C38 C39 1.391(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.382(5) . ?
C43 C48 1.387(5) . ?
C44 C45 1.394(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.364(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(5) . ?
C47 H47 0.9500 . ?
C48 H48 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 C2 102.08(12) . . ?
F1 Ge1 C1 102.27(11) . . ?
C2 Ge1 C1 120.60(14) . . ?
F1 Ge1 P1 97.35(7) . . ?
C2 Ge1 P1 137.31(10) . . ?
C1 Ge1 P1 91.18(10) . . ?
O2 S1 O3 115.45(18) . . ?
O2 S1 O1 115.07(17) . . ?
O3 S1 O1 115.14(18) . . ?
O2 S1 C49 103.00(19) . . ?
O3 S1 C49 104.3(2) . . ?
O1 S1 C49 101.1(2) . . ?
C3 C1 C10 118.4(3) . . ?
C3 C1 Ge1 128.2(3) . . ?
C10 C1 Ge1 113.5(2) . . ?
C25 P1 C31 109.10(16) . . ?
C25 P1 C9 111.64(16) . . ?
C31 P1 C9 107.87(15) . . ?
C25 P1 Ge1 119.31(11) . . ?
C31 P1 Ge1 113.89(12) . . ?
C9 P1 Ge1 93.68(11) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C1 C3 C4 122.3(3) . . ?
C1 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C20 P2 C37 106.86(16) . . ?
C20 P2 C43 101.24(15) . . ?
C37 P2 C43 103.46(16) . . ?
C14 C2 C21 119.4(3) . . ?
C14 C2 Ge1 115.9(2) . . ?
C21 C2 Ge1 124.1(2) . . ?
C7 C6 C11 119.3(3) . . ?
C7 C6 C13 132.3(4) . . ?
C11 C6 C13 108.4(3) . . ?
C4 C5 C11 118.6(3) . . ?
C4 C5 C12 134.2(4) . . ?
C11 C5 C12 107.3(3) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 P1 124.0(3) . . ?
C10 C9 P1 116.2(2) . . ?
C11 C10 C1 118.1(3) . . ?
C11 C10 C9 116.4(3) . . ?
C1 C10 C9 125.5(3) . . ?
C6 C11 C10 123.7(3) . . ?
C6 C11 C5 113.5(3) . . ?
C10 C11 C5 122.8(3) . . ?
C5 C12 C13 105.7(3) . . ?
C5 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
C5 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C6 C13 C12 105.1(3) . . ?
C6 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C6 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C2 C14 C15 123.1(3) . . ?
C2 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C22 119.3(3) . . ?
C15 C16 C23 131.6(3) . . ?
C22 C16 C23 109.1(3) . . ?
C18 C17 C22 118.7(3) . . ?
C18 C17 C24 132.7(3) . . ?
C22 C17 C24 108.5(3) . . ?
C20 C19 C18 123.0(3) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C19 C20 C21 118.8(3) . . ?
C19 C20 P2 122.3(3) . . ?
C21 C20 P2 118.6(2) . . ?
C22 C21 C2 115.4(3) . . ?
C22 C21 C20 116.2(3) . . ?
C2 C21 C20 128.4(3) . . ?
C16 C22 C17 112.1(3) . . ?
C16 C22 C21 124.2(3) . . ?
C17 C22 C21 123.7(3) . . ?
C16 C23 C24 104.8(3) . . ?
C16 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C16 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C17 C24 C23 105.1(3) . . ?
C17 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C17 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C30 C25 C26 119.5(3) . . ?
C30 C25 P1 122.4(3) . . ?
C26 C25 P1 118.1(3) . . ?
C27 C26 C25 118.6(4) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C28 C27 C26 121.3(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 P1 122.0(3) . . ?
C32 C31 P1 119.3(3) . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.3(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C42 117.8(3) . . ?
C38 C37 P2 117.8(3) . . ?
C42 C37 P2 124.4(3) . . ?
C37 C38 C39 121.7(4) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 C38 119.6(4) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.8(4) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C37 C42 C41 120.4(4) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C48 118.9(3) . . ?
C44 C43 P2 117.8(3) . . ?
C48 C43 P2 123.3(3) . . ?
C43 C44 C45 120.5(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C47 120.2(4) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C46 C47 C48 119.7(4) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C43 C48 C47 120.5(4) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
F2 C49 F4 108.4(4) . . ?
F2 C49 F3 106.7(4) . . ?
F4 C49 F3 107.3(4) . . ?
F2 C49 S1 111.4(3) . . ?
F4 C49 S1 111.7(3) . . ?
F3 C49 S1 111.2(3) . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_TRY_a_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2256468'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research, Pune
India
;
_audit_update_record             
;
2023-07-16 deposited with the CCDC.	2023-11-16 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         'C50 H42 Ge P2'
_chemical_formula_sum            'C50 H42 Ge P2'
_chemical_formula_weight         777.36

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;
# start Validation Reply Form
_vrf_PLAT230_TRY_a               
;
PROBLEM: Hirshfeld Test Diff for Ge1 --C3 . 8.7 s.u.
RESPONSE: 'The quality of data is poor due to crystal quality. However,
this does not indicate an incorrect atom-type 
assignment.'
;
# end Validation Reply Form 
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                   12.221(3)
_cell_length_b                   18.490(4)
_cell_length_c                   16.895(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.001(8)
_cell_angle_gamma                90
_cell_volume                     3812.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9075
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.923
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72290
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         25.082
_diffrn_reflns_theta_full        25.082
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6754
_reflns_number_gt                5851
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+5.5913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6754
_refine_ls_number_parameters     483
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_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 0.60730(2) 0.38357(2) 0.61394(2) 0.02154(9) Uani 1 1 d . . . . .
P1 P 0.59101(5) 0.48117(3) 0.78091(4) 0.01791(14) Uani 1 1 d . . . . .
C50 C 0.1952(2) 0.23958(16) 0.67734(15) 0.0286(6) Uani 1 1 d . . . . .
H50 H 0.215596 0.192499 0.695145 0.034 Uiso 1 1 calc R U . . .
C49 C 0.0856(2) 0.25493(18) 0.65744(16) 0.0360(7) Uani 1 1 d . . . . .
H49 H 0.031579 0.218308 0.661376 0.043 Uiso 1 1 calc R U . . .
C48 C 0.0551(2) 0.32404(19) 0.63177(16) 0.0392(8) Uani 1 1 d . . . . .
H48 H -0.019444 0.334202 0.617302 0.047 Uiso 1 1 calc R U . . .
C47 C 0.1326(2) 0.37748(18) 0.62731(17) 0.0386(7) Uani 1 1 d . . . . .
H47 H 0.111634 0.424764 0.610538 0.046 Uiso 1 1 calc R U . . .
C46 C 0.2425(2) 0.36187(16) 0.64760(15) 0.0306(6) Uani 1 1 d . . . . .
H46 H 0.295697 0.399125 0.645149 0.037 Uiso 1 1 calc R U . . .
C45 C 0.2753(2) 0.29274(15) 0.67134(14) 0.0234(5) Uani 1 1 d . . . . .
C44 C 0.5055(2) 0.15440(15) 0.77083(16) 0.0291(6) Uani 1 1 d . . . . .
H44 H 0.543781 0.142626 0.725054 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5191(2) 0.11173(16) 0.83839(18) 0.0357(7) Uani 1 1 d . . . . .
H43 H 0.565430 0.070475 0.838297 0.043 Uiso 1 1 calc R U . . .
C42 C 0.4650(2) 0.12940(17) 0.90595(17) 0.0358(7) Uani 1 1 d . . . . .
H42 H 0.474009 0.100098 0.952021 0.043 Uiso 1 1 calc R U . . .
C41 C 0.3981(2) 0.18954(17) 0.90625(16) 0.0350(7) Uani 1 1 d . . . . .
H41 H 0.361996 0.202012 0.952806 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3834(2) 0.23172(15) 0.83881(15) 0.0288(6) Uani 1 1 d . . . . .
H40 H 0.337064 0.272930 0.839559 0.035 Uiso 1 1 calc R U . . .
C39 C 0.4358(2) 0.21458(14) 0.76961(14) 0.0237(5) Uani 1 1 d . . . . .
C38 C 0.3907(2) 0.53891(14) 0.72940(16) 0.0275(6) Uani 1 1 d . . . . .
H38 H 0.434009 0.565195 0.694239 0.033 Uiso 1 1 calc R U . . .
C37 C 0.2780(2) 0.54956(15) 0.72714(17) 0.0321(6) Uani 1 1 d . . . . .
H37 H 0.244597 0.582680 0.690301 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2144(2) 0.51173(15) 0.77879(17) 0.0310(6) Uani 1 1 d . . . . .
H36 H 0.137337 0.518947 0.777417 0.037 Uiso 1 1 calc R U . . .
C35 C 0.2633(2) 0.46357(15) 0.83217(16) 0.0294(6) Uani 1 1 d . . . . .
H35 H 0.219785 0.438081 0.867875 0.035 Uiso 1 1 calc R U . . .
C34 C 0.3758(2) 0.45219(14) 0.83396(15) 0.0244(5) Uani 1 1 d . . . . .
H34 H 0.408462 0.418379 0.870349 0.029 Uiso 1 1 calc R U . . .
C33 C 0.4411(2) 0.48988(13) 0.78291(14) 0.0206(5) Uani 1 1 d . . . . .
C32 C 0.7514(2) 0.55140(13) 0.87263(15) 0.0237(5) Uani 1 1 d . . . . .
H32 H 0.798482 0.524516 0.840669 0.028 Uiso 1 1 calc R U . . .
C31 C 0.7966(2) 0.59767(14) 0.92945(16) 0.0260(6) Uani 1 1 d . . . . .
H31 H 0.873945 0.601712 0.937214 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7279(2) 0.63846(14) 0.97538(15) 0.0244(6) Uani 1 1 d . . . . .
H30 H 0.758255 0.670572 1.014561 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6157(2) 0.63210(14) 0.96382(15) 0.0241(5) Uani 1 1 d . . . . .
H29 H 0.569017 0.660591 0.994446 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5706(2) 0.58417(13) 0.90753(14) 0.0217(5) Uani 1 1 d . . . . .
H28 H 0.493205 0.579496 0.900907 0.026 Uiso 1 1 calc R U . . .
C27 C 0.63757(19) 0.54302(12) 0.86085(14) 0.0180(5) Uani 1 1 d . . . . .
C26 C 0.4558(2) 0.10261(14) 0.37910(15) 0.0270(6) Uani 1 1 d . . . . .
H26A H 0.382528 0.092155 0.353854 0.032 Uiso 1 1 calc R U . . .
H26B H 0.499144 0.057372 0.381599 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5148(2) 0.16163(14) 0.33275(15) 0.0261(6) Uani 1 1 d . . . . .
H25A H 0.581231 0.141829 0.309546 0.031 Uiso 1 1 calc R U . . .
H25B H 0.465727 0.181438 0.289569 0.031 Uiso 1 1 calc R U . . .
C24 C 0.49938(19) 0.20179(13) 0.46606(14) 0.0191(5) Uani 1 1 d . . . . .
C23 C 0.50632(19) 0.24640(13) 0.53432(14) 0.0184(5) Uani 1 1 d . . . . .
C22 C 0.44720(19) 0.21986(13) 0.59989(14) 0.0192(5) Uani 1 1 d . . . . .
C21 C 0.39654(19) 0.15244(14) 0.59370(15) 0.0224(5) Uani 1 1 d . . . . .
H21 H 0.360022 0.135149 0.638228 0.027 Uiso 1 1 calc R U . . .
C20 C 0.3959(2) 0.10826(13) 0.52586(15) 0.0228(5) Uani 1 1 d . . . . .
H20 H 0.361934 0.062021 0.525069 0.027 Uiso 1 1 calc R U . . .
C1 C 0.68033(19) 0.32919(13) 0.70135(14) 0.0194(5) Uani 1 1 d . . . . .
C2 C 0.5695(2) 0.31208(13) 0.52896(14) 0.0205(5) Uani 1 1 d . . . . .
P2 P 0.42464(5) 0.27794(4) 0.68603(4) 0.02084(15) Uani 1 1 d . . . . .
C3 C 0.7141(4) 0.4513(2) 0.5726(2) 0.0660(11) Uani 1 1 d . . . . .
H3A H 0.753283 0.475766 0.617839 0.079 Uiso 1 1 calc R U . . .
H3AB H 0.768844 0.423427 0.544001 0.079 Uiso 1 1 calc R U . . .
C4 C 0.6626(5) 0.5102(3) 0.5154(3) 0.0947(17) Uani 1 1 d . U . . .
H4A H 0.720465 0.542176 0.497854 0.142 Uiso 1 1 calc R U . . .
H4B H 0.608970 0.538610 0.543340 0.142 Uiso 1 1 calc R U . . .
H4C H 0.626057 0.486624 0.469267 0.142 Uiso 1 1 calc R U . . .
C5 C 0.7407(2) 0.27152(14) 0.67479(15) 0.0239(5) Uani 1 1 d . . . . .
H5 H 0.750006 0.268301 0.619430 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7896(2) 0.21695(14) 0.72367(16) 0.0268(6) Uani 1 1 d . . . . .
H6 H 0.834075 0.180451 0.702257 0.032 Uiso 1 1 calc R U . . .
C7 C 0.77065(19) 0.21852(13) 0.80263(15) 0.0231(5) Uani 1 1 d . . . . .
C8 C 0.69940(19) 0.27036(13) 0.91462(14) 0.0212(5) Uani 1 1 d . . . . .
C9 C 0.65136(19) 0.32505(14) 0.95395(14) 0.0220(5) Uani 1 1 d . . . . .
H9 H 0.641066 0.321524 1.009167 0.026 Uiso 1 1 calc R U . . .
C10 C 0.61718(19) 0.38713(13) 0.91091(14) 0.0198(5) Uani 1 1 d . . . . .
H10 H 0.588360 0.426543 0.939281 0.024 Uiso 1 1 calc R U . . .
C11 C 0.62328(18) 0.39390(12) 0.82936(14) 0.0165(5) Uani 1 1 d . . . . .
C12 C 0.66933(18) 0.33585(13) 0.78615(13) 0.0174(5) Uani 1 1 d . . . . .
C13 C 0.71118(18) 0.27731(13) 0.83231(14) 0.0188(5) Uani 1 1 d . . . . .
C14 C 0.8023(2) 0.16721(14) 0.86943(16) 0.0289(6) Uani 1 1 d . . . . .
H14A H 0.882921 0.165204 0.878646 0.035 Uiso 1 1 calc R U . . .
H14B H 0.774687 0.117868 0.857457 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7477(2) 0.19891(14) 0.94254(16) 0.0267(6) Uani 1 1 d . . . . .
H15A H 0.689742 0.166173 0.960223 0.032 Uiso 1 1 calc R U . . .
H15B H 0.802630 0.206296 0.986994 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6151(2) 0.32638(14) 0.45744(14) 0.0247(6) Uani 1 1 d . . . . .
H16 H 0.657947 0.369029 0.453979 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5449(2) 0.21946(14) 0.39344(14) 0.0211(5) Uani 1 1 d . . . . .
C17 C 0.6029(2) 0.28236(14) 0.38894(14) 0.0245(6) Uani 1 1 d . . . . .
H17 H 0.634329 0.296240 0.340978 0.029 Uiso 1 1 calc R U . . .
C19 C 0.44580(19) 0.13423(13) 0.46117(14) 0.0208(5) Uani 1 1 d . . . . .
H1 H 0.506(2) 0.4382(14) 0.6199(15) 0.025(7) Uiso 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
Ge1 C1 1.962(2) . ?
Ge1 C3 1.963(4) . ?
Ge1 C2 1.988(2) . ?
Ge1 H1 1.61(3) . ?
P1 C27 1.837(2) . ?
P1 C33 1.841(3) . ?
P1 C11 1.843(2) . ?
C50 C49 1.394(4) . ?
C50 C45 1.394(4) . ?
C50 H50 0.9500 . ?
C49 C48 1.394(5) . ?
C49 H49 0.9500 . ?
C48 C47 1.373(5) . ?
C48 H48 0.9500 . ?
C47 C46 1.399(4) . ?
C47 H47 0.9500 . ?
C46 C45 1.392(4) . ?
C46 H46 0.9500 . ?
C45 P2 1.849(3) . ?
C44 C43 1.390(4) . ?
C44 C39 1.400(4) . ?
C44 H44 0.9500 . ?
C43 C42 1.388(4) . ?
C43 H43 0.9500 . ?
C42 C41 1.381(4) . ?
C42 H42 0.9500 . ?
C41 C40 1.384(4) . ?
C41 H41 0.9500 . ?
C40 C39 1.398(4) . ?
C40 H40 0.9500 . ?
C39 P2 1.834(3) . ?
C38 C37 1.389(4) . ?
C38 C33 1.400(3) . ?
C38 H38 0.9500 . ?
C37 C36 1.388(4) . ?
C37 H37 0.9500 . ?
C36 C35 1.381(4) . ?
C36 H36 0.9500 . ?
C35 C34 1.390(4) . ?
C35 H35 0.9500 . ?
C34 C33 1.392(4) . ?
C34 H34 0.9500 . ?
C32 C31 1.380(4) . ?
C32 C27 1.403(3) . ?
C32 H32 0.9500 . ?
C31 C30 1.395(4) . ?
C31 H31 0.9500 . ?
C30 C29 1.379(4) . ?
C30 H30 0.9500 . ?
C29 C28 1.393(4) . ?
C29 H29 0.9500 . ?
C28 C27 1.392(3) . ?
C28 H28 0.9500 . ?
C26 C19 1.516(4) . ?
C26 C25 1.544(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 C18 1.514(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24 C19 1.411(3) . ?
C24 C18 1.412(3) . ?
C24 C23 1.417(3) . ?
C23 C22 1.440(3) . ?
C23 C2 1.444(3) . ?
C22 C21 1.393(3) . ?
C22 P2 1.841(2) . ?
C21 C20 1.407(4) . ?
C21 H21 0.9500 . ?
C20 C19 1.367(4) . ?
C20 H20 0.9500 . ?
C1 C5 1.385(4) . ?
C1 C12 1.451(3) . ?
C2 C16 1.383(4) . ?
C3 C4 1.566(6) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.416(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.366(4) . ?
C6 H6 0.9500 . ?
C7 C13 1.414(4) . ?
C7 C14 1.509(4) . ?
C8 C9 1.360(4) . ?
C8 C13 1.411(3) . ?
C8 C15 1.512(3) . ?
C9 C10 1.410(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(3) . ?
C12 C13 1.414(3) . ?
C14 C15 1.549(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.416(4) . ?
C16 H16 0.9500 . ?
C18 C17 1.366(4) . ?
C17 H17 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
C1 Ge1 C3 108.05(15) . . ?
C1 Ge1 C2 106.39(10) . . ?
C3 Ge1 C2 107.52(13) . . ?
C1 Ge1 H1 126.6(9) . . ?
C3 Ge1 H1 98.7(10) . . ?
C2 Ge1 H1 108.2(9) . . ?
C27 P1 C33 101.67(11) . . ?
C27 P1 C11 99.66(10) . . ?
C33 P1 C11 104.98(11) . . ?
C49 C50 C45 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C48 C49 C50 119.9(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C47 C48 C49 120.2(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C47 C46 119.6(3) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C45 C46 C47 121.2(3) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C45 C50 118.4(2) . . ?
C46 C45 P2 116.2(2) . . ?
C50 C45 P2 125.3(2) . . ?
C43 C44 C39 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C42 C43 C44 120.0(3) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C40 C39 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C39 C44 118.2(2) . . ?
C40 C39 P2 118.7(2) . . ?
C44 C39 P2 122.6(2) . . ?
C37 C38 C33 120.8(3) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
C36 C37 C38 119.9(2) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C33 C38 118.5(2) . . ?
C34 C33 P1 124.80(19) . . ?
C38 C33 P1 116.71(19) . . ?
C31 C32 C27 121.7(2) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
C32 C31 C30 119.4(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C29 C30 C31 119.9(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C27 C28 C29 120.7(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C27 C32 117.9(2) . . ?
C28 C27 P1 126.00(18) . . ?
C32 C27 P1 116.07(18) . . ?
C19 C26 C25 104.7(2) . . ?
C19 C26 H26A 110.8 . . ?
C25 C26 H26A 110.8 . . ?
C19 C26 H26B 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.9 . . ?
C18 C25 C26 105.0(2) . . ?
C18 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
C18 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C19 C24 C18 110.9(2) . . ?
C19 C24 C23 124.8(2) . . ?
C18 C24 C23 124.3(2) . . ?
C24 C23 C22 114.6(2) . . ?
C24 C23 C2 116.6(2) . . ?
C22 C23 C2 128.8(2) . . ?
C21 C22 C23 119.1(2) . . ?
C21 C22 P2 119.80(18) . . ?
C23 C22 P2 120.75(18) . . ?
C22 C21 C20 124.3(2) . . ?
C22 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
C19 C20 C21 117.6(2) . . ?
C19 C20 H20 121.2 . . ?
C21 C20 H20 121.2 . . ?
C5 C1 C12 117.6(2) . . ?
C5 C1 Ge1 112.31(17) . . ?
C12 C1 Ge1 129.62(18) . . ?
C16 C2 C23 117.2(2) . . ?
C16 C2 Ge1 114.49(18) . . ?
C23 C2 Ge1 128.22(18) . . ?
C39 P2 C22 103.17(12) . . ?
C39 P2 C45 103.36(12) . . ?
C22 P2 C45 99.66(11) . . ?
C4 C3 Ge1 114.2(3) . . ?
C4 C3 H3A 108.7 . . ?
Ge1 C3 H3A 108.7 . . ?
C4 C3 H3AB 108.7 . . ?
Ge1 C3 H3AB 108.7 . . ?
H3A C3 H3AB 107.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 C6 125.1(2) . . ?
C1 C5 H5 117.4 . . ?
C6 C5 H5 117.4 . . ?
C7 C6 C5 117.8(2) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C6 C7 C13 118.6(2) . . ?
C6 C7 C14 131.8(2) . . ?
C13 C7 C14 109.5(2) . . ?
C9 C8 C13 118.9(2) . . ?
C9 C8 C15 132.0(2) . . ?
C13 C8 C15 109.2(2) . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 123.7(2) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C12 118.8(2) . . ?
C10 C11 P1 119.87(18) . . ?
C12 C11 P1 120.75(17) . . ?
C13 C12 C11 115.7(2) . . ?
C13 C12 C1 115.5(2) . . ?
C11 C12 C1 128.8(2) . . ?
C8 C13 C12 124.1(2) . . ?
C8 C13 C7 111.1(2) . . ?
C12 C13 C7 124.8(2) . . ?
C7 C14 C15 104.7(2) . . ?
C7 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C7 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
C8 C15 C14 105.0(2) . . ?
C8 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C8 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C2 C16 C17 125.0(2) . . ?
C2 C16 H16 117.5 . . ?
C17 C16 H16 117.5 . . ?
C17 C18 C24 118.3(2) . . ?
C17 C18 C25 132.2(2) . . ?
C24 C18 C25 109.4(2) . . ?
C18 C17 C16 118.5(2) . . ?
C18 C17 H17 120.8 . . ?
C16 C17 H17 120.8 . . ?
C20 C19 C24 119.3(2) . . ?
C20 C19 C26 131.0(2) . . ?
C24 C19 C26 109.6(2) . . ?

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_TRY_a_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2256467'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-11-16 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         'C50 H41 Ge P2, C F3 O3 S, C4 H8 O'
_chemical_formula_sum            'C55 H49 F3 Ge O4 P2 S'
_chemical_formula_weight         997.53

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.192(2)
_cell_length_b                   21.924(4)
_cell_length_c                   18.159(4)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     4718.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8868
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.02

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.821
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84884
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.953
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_full        25.073
_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             8338
_reflns_number_gt                7201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+9.8006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8338
_refine_ls_number_parameters     596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0938
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_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 0.48033(2) 0.57241(2) 0.80677(2) 0.01406(9) Uani 1 1 d . . . . .
F1 F 0.2855(2) 0.31200(11) 0.39438(12) 0.0575(6) Uani 1 1 d . . . . .
O1 O 0.1440(2) 0.26239(14) 0.49134(15) 0.0557(7) Uani 1 1 d . . . . .
S1 S 0.25116(7) 0.28798(3) 0.52915(4) 0.02674(17) Uani 1 1 d . . . . .
C1 C 0.3272(2) 0.60433(11) 0.76551(14) 0.0137(5) Uani 1 1 d . . . . .
P1 P 0.43599(5) 0.48912(3) 0.72177(4) 0.01326(14) Uani 1 1 d . . . . .
P2 P 0.73163(6) 0.50488(3) 0.84798(4) 0.01871(16) Uani 1 1 d . . . . .
F2 F 0.43728(19) 0.29932(13) 0.47997(15) 0.0654(7) Uani 1 1 d . . . . .
O2 O 0.2541(3) 0.35255(10) 0.53891(14) 0.0513(7) Uani 1 1 d . . . . .
C2 C 0.5890(2) 0.63161(12) 0.78658(15) 0.0168(5) Uani 1 1 d . . . . .
C4 C 0.5244(3) 0.59957(14) 0.96578(17) 0.0287(7) Uani 1 1 d . . . . .
H4A H 0.596419 0.617063 0.961174 0.043 Uiso 1 1 calc R U . . .
H4B H 0.531067 0.585370 1.017823 0.043 Uiso 1 1 calc R U . . .
H4C H 0.465241 0.630720 0.953370 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4937(2) 0.54577(13) 0.91107(15) 0.0199(6) Uani 1 1 d . . . . .
H3A H 0.421261 0.527816 0.916033 0.024 Uiso 1 1 calc R U . . .
H3AB H 0.552642 0.513933 0.924170 0.024 Uiso 1 1 calc R U . . .
O3 O 0.3155(2) 0.25217(11) 0.58977(13) 0.0441(6) Uani 1 1 d . . . . .
F3 F 0.3376(2) 0.22186(10) 0.43481(14) 0.0643(7) Uani 1 1 d . . . . .
C5 C 0.2791(2) 0.65583(12) 0.78921(14) 0.0161(5) Uani 1 1 d . . . . .
H5 H 0.324543 0.680948 0.827020 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1639(2) 0.67270(12) 0.75904(14) 0.0164(5) Uani 1 1 d . . . . .
H6 H 0.133707 0.708246 0.776774 0.020 Uiso 1 1 calc R U . . .
C7 C 0.0976(2) 0.63686(12) 0.70411(14) 0.0154(5) Uani 1 1 d . . . . .
C8 C 0.0697(2) 0.55232(12) 0.62195(14) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.1074(2) 0.50018(13) 0.59323(15) 0.0210(6) Uani 1 1 d . . . . .
H9 H 0.057615 0.477311 0.555053 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2207(2) 0.48078(12) 0.62084(15) 0.0180(6) Uani 1 1 d . . . . .
H10 H 0.246282 0.445047 0.600433 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2590(2) 0.56747(11) 0.70778(14) 0.0133(5) Uani 1 1 d . . . . .
C13 C 0.1461(2) 0.58496(12) 0.67874(14) 0.0141(5) Uani 1 1 d . . . . .
C14 C -0.0258(2) 0.64016(13) 0.66166(15) 0.0215(6) Uani 1 1 d . . . . .
H14A H -0.041780 0.678970 0.633298 0.026 Uiso 1 1 calc R U . . .
H14B H -0.075908 0.637057 0.697240 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0435(2) 0.58474(13) 0.60635(16) 0.0234(6) Uani 1 1 d . . . . .
H15A H -0.102908 0.557293 0.616194 0.028 Uiso 1 1 calc R U . . .
H15B H -0.065538 0.598710 0.553061 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5370(2) 0.68317(12) 0.75010(16) 0.0194(6) Uani 1 1 d . . . . .
H16 H 0.457583 0.681984 0.730751 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7079(2) 0.74018(12) 0.77004(15) 0.0181(6) Uani 1 1 d . . . . .
C19 C 0.8809(2) 0.69850(12) 0.83219(14) 0.0159(5) Uani 1 1 d . . . . .
C11 C 0.2947(2) 0.51302(12) 0.67704(14) 0.0144(5) Uani 1 1 d . . . . .
C20 C 0.9495(2) 0.65186(12) 0.86630(15) 0.0182(6) Uani 1 1 d . . . . .
H20 H 1.027940 0.658127 0.886196 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5943(2) 0.73741(12) 0.73976(16) 0.0217(6) Uani 1 1 d . . . . .
H17 H 0.554967 0.770923 0.712564 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7851(2) 0.58285(12) 0.84586(15) 0.0174(6) Uani 1 1 d . . . . .
C23 C 0.7103(2) 0.63161(12) 0.81346(14) 0.0155(5) Uani 1 1 d . . . . .
C24 C 0.7641(2) 0.68799(12) 0.80563(14) 0.0152(5) Uani 1 1 d . . . . .
C25 C 0.7924(2) 0.79090(13) 0.77134(18) 0.0243(6) Uani 1 1 d . . . . .
H25A H 0.771942 0.827445 0.797209 0.029 Uiso 1 1 calc R U . . .
H25B H 0.796299 0.802271 0.719251 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9068(2) 0.76396(13) 0.81598(17) 0.0231(6) Uani 1 1 d . . . . .
H26A H 0.963906 0.765766 0.785253 0.028 Uiso 1 1 calc R U . . .
H26B H 0.935499 0.786696 0.863721 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4262(2) 0.41799(11) 0.77018(15) 0.0151(5) Uani 1 1 d . . . . .
C28 C 0.5234(2) 0.38489(12) 0.80309(15) 0.0190(6) Uani 1 1 d . . . . .
H28 H 0.594620 0.397532 0.795849 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5157(2) 0.33337(12) 0.84652(15) 0.0213(6) Uani 1 1 d . . . . .
H29 H 0.582074 0.311217 0.869154 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4130(3) 0.31433(13) 0.85686(17) 0.0254(6) Uani 1 1 d . . . . .
H30 H 0.408063 0.278404 0.885156 0.031 Uiso 1 1 calc R U . . .
C2S C 0.3201(6) 0.2302(3) 1.0386(3) 0.0907(19) Uani 1 1 d . . . . .
H2SA H 0.315160 0.213877 1.088509 0.109 Uiso 1 1 calc R U . . .
H2SB H 0.389532 0.255068 1.044952 0.109 Uiso 1 1 calc R U . . .
C31 C 0.3171(3) 0.34743(15) 0.8261(2) 0.0362(8) Uani 1 1 d . . . . .
H31 H 0.246469 0.334773 0.834410 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3230(3) 0.39924(14) 0.78303(19) 0.0310(7) Uani 1 1 d . . . . .
H32 H 0.256499 0.421925 0.762295 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5197(2) 0.48066(12) 0.65259(15) 0.0171(5) Uani 1 1 d . . . . .
C34 C 0.5653(2) 0.53288(13) 0.62694(16) 0.0218(6) Uani 1 1 d . . . . .
H34 H 0.554253 0.571728 0.647200 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6267(2) 0.52783(14) 0.57194(17) 0.0265(7) Uani 1 1 d . . . . .
H35 H 0.656902 0.563218 0.553862 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6437(3) 0.47061(15) 0.54333(17) 0.0282(7) Uani 1 1 d . . . . .
H36 H 0.687265 0.466940 0.506485 0.034 Uiso 1 1 calc R U . . .
C37 C 0.5977(3) 0.41895(14) 0.56821(17) 0.0274(7) Uani 1 1 d . . . . .
H37 H 0.609353 0.380169 0.547978 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5348(2) 0.42349(13) 0.62243(16) 0.0219(6) Uani 1 1 d . . . . .
H38 H 0.502400 0.388128 0.638897 0.026 Uiso 1 1 calc R U . . .
C39 C 0.7667(2) 0.48527(12) 0.94881(16) 0.0209(6) Uani 1 1 d . . . . .
C40 C 0.8003(2) 0.52792(13) 1.00625(17) 0.0239(6) Uani 1 1 d . . . . .
H40 H 0.809183 0.569436 0.993840 0.029 Uiso 1 1 calc R U . . .
C3S C 0.3184(4) 0.1798(2) 0.9826(2) 0.0559(11) Uani 1 1 d . . . . .
H3SA H 0.311077 0.139569 1.005716 0.067 Uiso 1 1 calc R U . . .
H3SB H 0.388086 0.180054 0.963471 0.067 Uiso 1 1 calc R U . . .
C41 C 0.8210(2) 0.51026(14) 1.08173(18) 0.0284(7) Uani 1 1 d . . . . .
H41 H 0.842658 0.539905 1.120579 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8101(2) 0.44936(14) 1.10088(17) 0.0253(6) Uani 1 1 d . . . . .
H42 H 0.827139 0.437267 1.152553 0.030 Uiso 1 1 calc R U . . .
C43 C 0.7746(2) 0.40685(14) 1.04461(18) 0.0266(7) Uani 1 1 d . . . . .
H43 H 0.765973 0.365386 1.057368 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7514(2) 0.42455(13) 0.96956(18) 0.0261(7) Uani 1 1 d . . . . .
H44 H 0.724525 0.395145 0.931127 0.031 Uiso 1 1 calc R U . . .
C45 C 0.8362(2) 0.46062(12) 0.81154(18) 0.0235(6) Uani 1 1 d . . . . .
C46 C 0.9149(3) 0.42028(13) 0.8548(2) 0.0311(7) Uani 1 1 d . . . . .
H46 H 0.918787 0.415432 0.907348 0.037 Uiso 1 1 calc R U . . .
O1S O 0.1899(3) 0.25618(13) 0.92426(18) 0.0623(8) Uani 1 1 d . . . . .
C1S C 0.2167(5) 0.2672(2) 1.0032(3) 0.0746(15) Uani 1 1 d . . . . .
H1SA H 0.152761 0.255108 1.024981 0.090 Uiso 1 1 calc R U . . .
H1SB H 0.231806 0.311150 1.013305 0.090 Uiso 1 1 calc R U . . .
C47 C 0.9871(3) 0.38740(15) 0.8209(2) 0.0372(8) Uani 1 1 d . . . . .
H47 H 1.039661 0.359791 0.850453 0.045 Uiso 1 1 calc R U . . .
C48 C 0.9834(3) 0.39434(14) 0.7455(2) 0.0383(9) Uani 1 1 d . . . . .
H48 H 1.033931 0.371962 0.723074 0.046 Uiso 1 1 calc R U . . .
C49 C 0.9056(3) 0.43427(15) 0.7013(2) 0.0403(8) Uani 1 1 d . . . . .
H49 H 0.902931 0.439263 0.648950 0.048 Uiso 1 1 calc R U . . .
C50 C 0.8320(3) 0.46664(14) 0.7348(2) 0.0332(7) Uani 1 1 d . . . . .
H50 H 0.778041 0.493257 0.704737 0.040 Uiso 1 1 calc R U . . .
C4S C 0.2163(3) 0.19339(18) 0.9196(2) 0.0492(10) Uani 1 1 d . . . . .
H4SA H 0.232599 0.184375 0.869831 0.059 Uiso 1 1 calc R U . . .
H4SB H 0.151712 0.167881 0.925220 0.059 Uiso 1 1 calc R U . . .
C51 C 0.3314(3) 0.27949(15) 0.45646(19) 0.0353(8) Uani 1 1 d . . . . .
C21 C 0.8999(2) 0.59455(12) 0.87087(15) 0.0190(6) Uani 1 1 d . . . . .
H21 H 0.947784 0.561774 0.892369 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C2 1.950(3) . ?
Ge1 C3 1.952(3) . ?
Ge1 C1 1.970(3) . ?
Ge1 P1 2.3700(10) . ?
F1 C51 1.340(4) . ?
O1 S1 1.439(3) . ?
S1 O3 1.428(2) . ?
S1 O2 1.426(2) . ?
S1 C51 1.827(4) . ?
C1 C5 1.386(4) . ?
C1 C12 1.426(4) . ?
P1 C11 1.801(3) . ?
P1 C33 1.805(3) . ?
P1 C27 1.808(3) . ?
P2 C39 1.831(3) . ?
P2 C22 1.833(3) . ?
P2 C45 1.844(3) . ?
F2 C51 1.334(4) . ?
C2 C16 1.386(4) . ?
C2 C23 1.444(4) . ?
C4 C3 1.531(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
F3 C51 1.331(4) . ?
C5 C6 1.431(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9500 . ?
C7 C13 1.408(4) . ?
C7 C14 1.523(4) . ?
C8 C9 1.379(4) . ?
C8 C13 1.411(4) . ?
C8 C15 1.519(4) . ?
C9 C10 1.420(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C12 C13 1.407(4) . ?
C12 C11 1.428(4) . ?
C14 C15 1.559(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.414(4) . ?
C16 H16 0.9500 . ?
C18 C17 1.366(4) . ?
C18 C24 1.410(4) . ?
C18 C25 1.513(4) . ?
C19 C20 1.373(4) . ?
C19 C24 1.411(4) . ?
C19 C26 1.513(4) . ?
C20 C21 1.405(4) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C22 C21 1.390(4) . ?
C22 C23 1.438(4) . ?
C23 C24 1.422(4) . ?
C25 C26 1.555(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.398(4) . ?
C27 C32 1.395(4) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C2S C1S 1.509(8) . ?
C2S C3S 1.500(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.397(4) . ?
C33 C34 1.399(4) . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.389(4) . ?
C39 C44 1.408(4) . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C3S C4S 1.509(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C41 C42 1.394(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.389(5) . ?
C45 C46 1.402(4) . ?
C46 C47 1.389(5) . ?
C46 H46 0.9500 . ?
O1S C1S 1.414(5) . ?
O1S C4S 1.421(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C47 C48 1.369(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C21 H21 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
C2 Ge1 C3 118.43(12) . . ?
C2 Ge1 C1 108.50(11) . . ?
C3 Ge1 C1 109.33(11) . . ?
C2 Ge1 P1 116.83(8) . . ?
C3 Ge1 P1 110.83(9) . . ?
C1 Ge1 P1 88.58(8) . . ?
O3 S1 O2 117.19(16) . . ?
O3 S1 O1 115.24(17) . . ?
O2 S1 O1 116.09(18) . . ?
O3 S1 C51 102.14(16) . . ?
O2 S1 C51 100.89(16) . . ?
O1 S1 C51 101.26(16) . . ?
C5 C1 C12 118.3(2) . . ?
C5 C1 Ge1 127.10(19) . . ?
C12 C1 Ge1 114.52(18) . . ?
C11 P1 C33 110.69(12) . . ?
C11 P1 C27 107.76(12) . . ?
C33 P1 C27 111.25(12) . . ?
C11 P1 Ge1 96.73(9) . . ?
C33 P1 Ge1 116.92(9) . . ?
C27 P1 Ge1 112.27(9) . . ?
C39 P2 C22 103.84(13) . . ?
C39 P2 C45 102.50(14) . . ?
C22 P2 C45 101.78(12) . . ?
C16 C2 C23 118.6(2) . . ?
C16 C2 Ge1 112.20(19) . . ?
C23 C2 Ge1 128.6(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C3 Ge1 110.56(19) . . ?
C4 C3 H3A 109.5 . . ?
Ge1 C3 H3A 109.5 . . ?
C4 C3 H3AB 109.5 . . ?
Ge1 C3 H3AB 109.5 . . ?
H3A C3 H3AB 108.1 . . ?
C1 C5 C6 122.7(2) . . ?
C1 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C13 118.6(2) . . ?
C6 C7 C14 133.1(2) . . ?
C13 C7 C14 108.3(2) . . ?
C9 C8 C13 118.4(2) . . ?
C9 C8 C15 133.3(2) . . ?
C13 C8 C15 108.3(2) . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C13 C12 C1 118.1(2) . . ?
C13 C12 C11 116.3(2) . . ?
C1 C12 C11 125.6(2) . . ?
C7 C13 C12 123.1(2) . . ?
C7 C13 C8 113.2(2) . . ?
C12 C13 C8 123.7(2) . . ?
C7 C14 C15 105.0(2) . . ?
C7 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
C7 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C8 C15 C14 105.2(2) . . ?
C8 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C8 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C2 C16 C17 124.4(2) . . ?
C2 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C17 C18 C24 119.1(2) . . ?
C17 C18 C25 131.4(2) . . ?
C24 C18 C25 109.5(2) . . ?
C20 C19 C24 119.4(2) . . ?
C20 C19 C26 131.4(2) . . ?
C24 C19 C26 109.2(2) . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 P1 124.9(2) . . ?
C12 C11 P1 114.45(19) . . ?
C19 C20 C21 117.9(2) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C21 C22 C23 119.3(2) . . ?
C21 C22 P2 120.0(2) . . ?
C23 C22 P2 120.51(19) . . ?
C24 C23 C22 115.1(2) . . ?
C24 C23 C2 115.2(2) . . ?
C22 C23 C2 129.7(2) . . ?
C18 C24 C19 111.5(2) . . ?
C18 C24 C23 124.4(2) . . ?
C19 C24 C23 124.1(2) . . ?
C18 C25 C26 104.7(2) . . ?
C18 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
C18 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C19 C26 C25 105.0(2) . . ?
C19 C26 H26A 110.7 . . ?
C25 C26 H26A 110.7 . . ?
C19 C26 H26B 110.7 . . ?
C25 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C28 C27 C32 118.9(2) . . ?
C28 C27 P1 120.6(2) . . ?
C32 C27 P1 120.0(2) . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C1S C2S C3S 103.3(4) . . ?
C1S C2S H2SA 111.1 . . ?
C3S C2S H2SA 111.1 . . ?
C1S C2S H2SB 111.1 . . ?
C3S C2S H2SB 111.1 . . ?
H2SA C2S H2SB 109.1 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C38 C33 C34 120.3(2) . . ?
C38 C33 P1 120.9(2) . . ?
C34 C33 P1 118.8(2) . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C33 119.3(3) . . ?
C37 C38 H38 120.4 . . ?
C33 C38 H38 120.4 . . ?
C40 C39 C44 118.0(3) . . ?
C40 C39 P2 123.5(2) . . ?
C44 C39 P2 118.4(2) . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C2S C3S C4S 104.2(4) . . ?
C2S C3S H3SA 110.9 . . ?
C4S C3S H3SA 110.9 . . ?
C2S C3S H3SB 110.9 . . ?
C4S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 108.9 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C50 C45 C46 118.8(3) . . ?
C50 C45 P2 116.4(2) . . ?
C46 C45 P2 124.8(3) . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C1S O1S C4S 103.0(4) . . ?
O1S C1S C2S 108.1(4) . . ?
O1S C1S H1SA 110.1 . . ?
C2S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
H1SA C1S H1SB 108.4 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.3(3) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C45 C50 C49 121.0(3) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
O1S C4S C3S 107.7(3) . . ?
O1S C4S H4SA 110.2 . . ?
C3S C4S H4SA 110.2 . . ?
O1S C4S H4SB 110.2 . . ?
C3S C4S H4SB 110.2 . . ?
H4SA C4S H4SB 108.5 . . ?
F3 C51 F2 106.6(3) . . ?
F3 C51 F1 107.3(3) . . ?
F2 C51 F1 106.1(3) . . ?
F3 C51 S1 112.8(2) . . ?
F2 C51 S1 112.2(2) . . ?
F1 C51 S1 111.4(2) . . ?
C22 C21 C20 124.0(2) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?

_refine_diff_density_max         0.882
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_TRY_a_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 2256458'
loop_
_audit_author_name
_audit_author_address
'Moumita Majumdar'
;Indian Institute of Science Education and Research Pune
India
;
_audit_update_record             
;
2023-04-14 deposited with the CCDC.	2023-11-16 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         
'C54 H51 Ge O P3, 2(C F3 O3 S), C Cl2, C H2 Cl2'
_chemical_formula_sum            'C58 H53 Cl4 F6 Ge O7 P3 S2'
_chemical_formula_weight         1347.42

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;
# start Validation Reply Form
_vrf_RINTA01_TRY_a               
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: 'The overall quality of the data is poor due to the crystal 
quality'
;
_vrf_PLAT020_TRY_a               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.255 Report
RESPONSE: 'The overall quality of the data is poor due to the crystal 
quality'
;
# end Validation Reply Form 
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'
'-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                   47.155(9)
_cell_length_b                   13.050(3)
_cell_length_c                   19.811(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.229(5)
_cell_angle_gamma                90
_cell_volume                     11998(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      22.69

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             5504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3917
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108030
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_av_R_equivalents  0.2547
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.398
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10600
_reflns_number_gt                6257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+179.0883P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10600
_refine_ls_number_parameters     728
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.0992
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.1888
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.37938(2) 0.58428(7) 0.25488(4) 0.0203(2) Uani 1 1 d . . . . .
F1 F 0.23320(15) 1.1503(5) 0.5612(3) 0.076(2) Uani 1 1 d . . . . .
P1 P 0.35732(4) 0.55580(17) 0.35138(10) 0.0197(5) Uani 1 1 d . . . . .
C1 C 0.34840(15) 0.5183(6) 0.1947(4) 0.0173(17) Uani 1 1 d . . . . .
Cl1 Cl 0.5750(2) -0.0654(9) 0.4404(6) 0.125(2) Uani 0.510(8) 1 d D U P A 1
Cl2 Cl 0.5688(3) 0.0491(8) 0.3144(5) 0.124(2) Uani 0.510(8) 1 d D U P A 1
Cl1' Cl 0.5811(3) -0.0252(10) 0.4223(6) 0.125(2) Uani 0.490(8) 1 d D U P A 2
Cl2' Cl 0.5486(3) 0.0604(8) 0.2965(5) 0.124(2) Uani 0.490(8) 1 d D U P A 2
S1 S 0.26467(5) 0.98549(17) 0.56752(11) 0.0294(5) Uani 1 1 d . . . . .
O1 O 0.36278(11) 0.7211(4) 0.2475(2) 0.0237(13) Uani 1 1 d . . . . .
C2 C 0.41629(15) 0.6222(6) 0.2327(4) 0.0170(17) Uani 1 1 d . . . . .
F2 F 0.27052(12) 1.1663(4) 0.5157(3) 0.0477(14) Uani 1 1 d . . . . .
O2 O 0.28077(15) 1.0231(5) 0.6304(3) 0.0526(19) Uani 1 1 d . . . . .
P2 P 0.40343(4) 0.39223(17) 0.26444(10) 0.0226(5) Uani 1 1 d . . . . .
S2 S 0.55452(5) 0.2718(2) 0.54031(12) 0.0392(6) Uani 1 1 d . . . . .
C3 C 0.34573(17) 0.4993(6) 0.1252(4) 0.0248(19) Uani 1 1 d . . . . .
H3 H 0.360095 0.524933 0.101494 0.030 Uiso 1 1 calc R U . . .
P3 P 0.34447(5) 0.79254(18) 0.19615(11) 0.0278(6) Uani 1 1 d . . . . .
C5 C 0.30231(17) 0.4033(6) 0.1214(4) 0.0234(19) Uani 1 1 d . . . . .
C12 C 0.27678(16) 0.3338(6) 0.0997(4) 0.0234(13) Uani 1 1 d . . . . .
H12A H 0.282997 0.267509 0.082822 0.028 Uiso 1 1 calc R U . . .
H12B H 0.262673 0.365948 0.062848 0.028 Uiso 1 1 calc R U . . .
C4 C 0.32226(18) 0.4430(7) 0.0878(4) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.320664 0.433382 0.039740 0.036 Uiso 1 1 calc R U . . .
O4 O 0.28141(14) 0.9465(5) 0.5196(3) 0.0487(18) Uani 1 1 d . . . . .
F4 F 0.53723(16) 0.1422(5) 0.6259(4) 0.087(2) Uani 1 1 d . . . . .
O7 O 0.57181(13) 0.2553(5) 0.4886(3) 0.0459(18) Uani 1 1 d . . . . .
C7 C 0.28421(18) 0.3828(7) 0.2909(4) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.269609 0.352696 0.311848 0.042 Uiso 1 1 calc R U . . .
C6 C 0.28327(17) 0.3730(6) 0.2210(4) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.30689(17) 0.4375(7) 0.3307(4) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.307543 0.442184 0.378786 0.037 Uiso 1 1 calc R U . . .
C9 C 0.32803(16) 0.4842(6) 0.3027(4) 0.0222(19) Uani 1 1 d . . . . .
O5 O 0.56880(14) 0.3238(5) 0.6004(3) 0.0448(17) Uani 1 1 d . . . . .
F3 F 0.23466(12) 1.0847(5) 0.4635(3) 0.0645(18) Uani 1 1 d . . . . .
O3 O 0.23961(13) 0.9269(5) 0.5733(3) 0.0478(18) Uani 1 1 d . . . . .
F5 F 0.57571(14) 0.0985(5) 0.5910(4) 0.075(2) Uani 1 1 d . . . . .
F6 F 0.53520(14) 0.0838(5) 0.5255(4) 0.079(2) Uani 1 1 d . . . . .
O6 O 0.52574(14) 0.3044(6) 0.5157(3) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.32769(16) 0.4775(6) 0.2305(4) 0.0181(17) Uani 1 1 d . . . . .
C11 C 0.30490(16) 0.4213(6) 0.1927(4) 0.0234(13) Uani 1 1 d . . . . .
C14 C 0.42425(17) 0.7213(7) 0.2304(4) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.412931 0.772026 0.247527 0.031 Uiso 1 1 calc R U . . .
C13 C 0.26335(19) 0.3176(8) 0.1652(4) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.243695 0.346950 0.158941 0.047 Uiso 1 1 calc R U . . .
H13B H 0.262352 0.243830 0.176022 0.047 Uiso 1 1 calc R U . . .
C16 C 0.46528(17) 0.6790(7) 0.1800(4) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.44880(18) 0.7529(7) 0.2036(4) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.453707 0.823329 0.202020 0.038 Uiso 1 1 calc R U . . .
C18 C 0.47430(19) 0.4089(9) 0.1676(5) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.487031 0.362492 0.151217 0.050 Uiso 1 1 calc R U . . .
C17 C 0.47772(17) 0.5102(8) 0.1628(4) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.45119(19) 0.3729(7) 0.1978(4) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.449185 0.301079 0.203326 0.043 Uiso 1 1 calc R U . . .
C1S C 0.5584(4) 0.0620(16) 0.3902(11) 0.149(7) Uani 1 1 d . U . . .
C20 C 0.43142(17) 0.4370(7) 0.2197(4) 0.026(2) Uani 1 1 d . . . . .
C29 C 0.3102(2) 0.7703(8) 0.4325(4) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.291908 0.774807 0.446342 0.045 Uiso 1 1 calc R U . . .
C21 C 0.43417(16) 0.5425(7) 0.2130(4) 0.0251(14) Uani 1 1 d . . . . .
C22 C 0.45807(16) 0.5768(7) 0.1857(4) 0.0251(14) Uani 1 1 d . . . . .
C23 C 0.49146(18) 0.6863(8) 0.1467(4) 0.040(3) Uani 1 1 d . . . . .
H23A H 0.507138 0.723957 0.176374 0.048 Uiso 1 1 calc R U . . .
H23B H 0.486810 0.721789 0.101906 0.048 Uiso 1 1 calc R U . . .
C24 C 0.50024(18) 0.5749(8) 0.1371(4) 0.043(3) Uani 1 1 d . . . . .
H24A H 0.500468 0.560421 0.088154 0.052 Uiso 1 1 calc R U . . .
H24B H 0.519632 0.560923 0.163974 0.052 Uiso 1 1 calc R U . . .
C25 C 0.34541(16) 0.6724(7) 0.3861(4) 0.023(2) Uani 1 1 d . . . . .
C26 C 0.36362(17) 0.7566(6) 0.3947(4) 0.024(2) Uani 1 1 d . . . . .
H26 H 0.382056 0.753206 0.381783 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3546(2) 0.8458(7) 0.4224(4) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.367114 0.903267 0.428925 0.042 Uiso 1 1 calc R U . . .
C30 C 0.31823(18) 0.6779(7) 0.4043(4) 0.028(2) Uani 1 1 d . . . . .
H30 H 0.305489 0.620952 0.397823 0.034 Uiso 1 1 calc R U . . .
C2S C 0.2905(2) 1.1015(9) 0.3689(5) 0.065(3) Uani 1 1 d . . . . .
H2SA H 0.287456 1.048250 0.402497 0.078 Uiso 1 1 calc R U . . .
H2SB H 0.279476 1.163168 0.377537 0.078 Uiso 1 1 calc R U . . .
C31 C 0.37502(16) 0.4807(6) 0.4224(4) 0.0215(19) Uani 1 1 d . . . . .
C32 C 0.37216(18) 0.3761(7) 0.4241(4) 0.028(2) Uani 1 1 d . . . . .
H32 H 0.359830 0.342129 0.387865 0.034 Uiso 1 1 calc R U . . .
C34 C 0.40523(18) 0.3695(7) 0.5307(4) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.415724 0.330899 0.567547 0.039 Uiso 1 1 calc R U . . .
C33 C 0.38689(18) 0.3200(7) 0.4776(4) 0.031(2) Uani 1 1 d . . . . .
H33 H 0.384613 0.247744 0.478519 0.037 Uiso 1 1 calc R U . . .
C35 C 0.40800(17) 0.4725(8) 0.5294(4) 0.031(2) Uani 1 1 d . . . . .
H35 H 0.420570 0.505671 0.565624 0.037 Uiso 1 1 calc R U . . .
C36 C 0.39284(17) 0.5311(7) 0.4763(4) 0.027(2) Uani 1 1 d . . . . .
H36 H 0.394552 0.603607 0.476532 0.032 Uiso 1 1 calc R U . . .
C37 C 0.38182(17) 0.2993(6) 0.2097(4) 0.0213(19) Uani 1 1 d . . . . .
C38 C 0.35882(18) 0.2530(6) 0.2318(4) 0.029(2) Uani 1 1 d . . . . .
H38 H 0.355639 0.265476 0.277102 0.035 Uiso 1 1 calc R U . . .
C39 C 0.34048(18) 0.1893(7) 0.1898(5) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.324917 0.157591 0.206375 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3445(2) 0.1711(7) 0.1239(5) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.331434 0.128214 0.094524 0.048 Uiso 1 1 calc R U . . .
Cl3S Cl 0.27814(6) 1.0571(2) 0.28637(15) 0.0612(8) Uani 1 1 d . . . . .
C41 C 0.3673(2) 0.2149(7) 0.1008(5) 0.045(3) Uani 1 1 d . . . . .
H41 H 0.370402 0.201256 0.055518 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3861(2) 0.2796(7) 0.1434(4) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.401850 0.310268 0.127042 0.043 Uiso 1 1 calc R U . . .
C43 C 0.42397(16) 0.3220(7) 0.3354(4) 0.025(2) Uani 1 1 d . . . . .
C44 C 0.44205(17) 0.3785(7) 0.3847(4) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.441757 0.451258 0.382406 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4604(2) 0.3301(9) 0.4370(5) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.472928 0.369275 0.470088 0.054 Uiso 1 1 calc R U . . .
C46 C 0.4606(2) 0.2267(10) 0.4409(5) 0.059(3) Uani 1 1 d . . . . .
H46 H 0.473577 0.193525 0.476334 0.071 Uiso 1 1 calc R U . . .
C47 C 0.4422(3) 0.1686(9) 0.3939(6) 0.065(4) Uani 1 1 d . . . . .
H47 H 0.441923 0.096133 0.398079 0.078 Uiso 1 1 calc R U . . .
C48 C 0.4239(2) 0.2175(8) 0.3404(5) 0.046(3) Uani 1 1 d . . . . .
H48 H 0.411479 0.178067 0.307337 0.055 Uiso 1 1 calc R U . . .
C51 C 0.3606(2) 0.8083(7) 0.1215(4) 0.041(2) Uani 1 1 d . . . . .
H51A H 0.380993 0.828368 0.136459 0.050 Uiso 1 1 calc R U . . .
H51B H 0.360438 0.741203 0.098126 0.050 Uiso 1 1 calc R U . . .
C52 C 0.3462(2) 0.8870(9) 0.0698(5) 0.058(3) Uani 1 1 d . . . . .
H52A H 0.356490 0.890360 0.031043 0.087 Uiso 1 1 calc R U . . .
H52B H 0.346670 0.954370 0.091841 0.087 Uiso 1 1 calc R U . . .
H52C H 0.326131 0.866930 0.053282 0.087 Uiso 1 1 calc R U . . .
C53 C 0.3430(2) 0.9137(7) 0.2370(5) 0.044(3) Uani 1 1 d . . . . .
H53A H 0.331184 0.960941 0.204413 0.053 Uiso 1 1 calc R U . . .
H53B H 0.333119 0.904805 0.276743 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3719(2) 0.9626(8) 0.2616(5) 0.056(3) Uani 1 1 d . . . . .
H54A H 0.384004 0.915875 0.293131 0.084 Uiso 1 1 calc R U . . .
H54B H 0.369283 1.026745 0.285455 0.084 Uiso 1 1 calc R U . . .
H54C H 0.381265 0.976983 0.222233 0.084 Uiso 1 1 calc R U . . .
C55 C 0.24973(19) 1.1011(8) 0.5254(4) 0.036(2) Uani 1 1 d . . . . .
C56 C 0.5505(2) 0.1450(9) 0.5724(6) 0.050(3) Uani 1 1 d . . . . .
C50 C 0.2906(2) 0.7355(9) 0.2236(5) 0.051(3) Uani 1 1 d . . . . .
H50A H 0.271242 0.711916 0.203028 0.077 Uiso 1 1 calc R U . . .
H50B H 0.289163 0.801913 0.245937 0.077 Uiso 1 1 calc R U . . .
H50C H 0.299548 0.685521 0.257733 0.077 Uiso 1 1 calc R U . . .
Cl4S Cl 0.32781(8) 1.1321(3) 0.37990(15) 0.0816(11) Uani 1 1 d . . . . .
C49 C 0.30891(18) 0.7469(7) 0.1678(5) 0.038(2) Uani 1 1 d . . . . .
H49A H 0.298963 0.794438 0.132373 0.046 Uiso 1 1 calc R U . . .
H49B H 0.310050 0.679370 0.145677 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3279(2) 0.8529(7) 0.4404(4) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.321908 0.915231 0.458340 0.040 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 C1 1.918(7) . ?
Ge1 C2 1.934(7) . ?
Ge1 O1 1.944(5) . ?
Ge1 P1 2.363(2) . ?
Ge1 P2 2.744(2) . ?
F1 C55 1.311(10) . ?
P1 C31 1.794(8) . ?
P1 C9 1.799(8) . ?
P1 C25 1.801(9) . ?
C1 C3 1.384(10) . ?
C1 C10 1.409(10) . ?
Cl1 C1S 2.02(2) . ?
Cl2 C1S 1.67(2) . ?
Cl1' C1S 1.61(2) . ?
Cl2' C1S 1.83(2) . ?
S1 O2 1.426(6) . ?
S1 O3 1.429(6) . ?
S1 O4 1.432(6) . ?
S1 C55 1.806(10) . ?
O1 P3 1.529(5) . ?
C2 C14 1.349(11) . ?
C2 C21 1.436(11) . ?
F2 C55 1.337(10) . ?
P2 C43 1.808(8) . ?
P2 C20 1.812(8) . ?
P2 C37 1.814(8) . ?
S2 O6 1.423(7) . ?
S2 O5 1.431(6) . ?
S2 O7 1.434(6) . ?
S2 C56 1.795(12) . ?
C3 C4 1.422(11) . ?
C3 H3 0.9500 . ?
P3 C49 1.774(9) . ?
P3 C53 1.783(10) . ?
P3 C51 1.790(9) . ?
C5 C4 1.348(11) . ?
C5 C11 1.417(10) . ?
C5 C12 1.508(11) . ?
C12 C13 1.555(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 H4 0.9500 . ?
F4 C56 1.324(11) . ?
C7 C6 1.383(11) . ?
C7 C8 1.406(11) . ?
C7 H7 0.9500 . ?
C6 C11 1.398(11) . ?
C6 C13 1.503(11) . ?
C8 C9 1.367(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(10) . ?
F3 C55 1.321(10) . ?
F5 C56 1.327(11) . ?
F6 C56 1.336(12) . ?
C10 C11 1.403(10) . ?
C14 C15 1.418(11) . ?
C14 H14 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16 C15 1.371(12) . ?
C16 C22 1.386(12) . ?
C16 C23 1.503(11) . ?
C15 H15 0.9500 . ?
C18 C17 1.337(13) . ?
C18 C19 1.414(12) . ?
C18 H18 0.9500 . ?
C17 C22 1.404(12) . ?
C17 C24 1.514(12) . ?
C19 C20 1.378(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(12) . ?
C29 C28 1.357(13) . ?
C29 C30 1.410(12) . ?
C29 H29 0.9500 . ?
C21 C22 1.408(11) . ?
C23 C24 1.532(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.386(11) . ?
C25 C30 1.393(11) . ?
C26 C27 1.386(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(12) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C2S Cl3S 1.735(12) . ?
C2S Cl4S 1.779(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C31 C32 1.373(11) . ?
C31 C36 1.400(11) . ?
C32 C33 1.370(11) . ?
C32 H32 0.9500 . ?
C34 C35 1.351(12) . ?
C34 C33 1.396(12) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.392(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.379(11) . ?
C37 C42 1.388(11) . ?
C38 C39 1.369(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.368(12) . ?
C43 C44 1.389(11) . ?
C44 C45 1.380(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.351(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(13) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C51 C52 1.523(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.506(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C50 C49 1.527(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C28 H28 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
C1 Ge1 C2 126.2(3) . . ?
C1 Ge1 O1 96.5(3) . . ?
C2 Ge1 O1 96.6(3) . . ?
C1 Ge1 P1 92.1(2) . . ?
C2 Ge1 P1 140.1(2) . . ?
O1 Ge1 P1 88.64(16) . . ?
C1 Ge1 P2 83.8(2) . . ?
C2 Ge1 P2 82.6(2) . . ?
O1 Ge1 P2 179.18(17) . . ?
P1 Ge1 P2 92.09(7) . . ?
C31 P1 C9 110.0(4) . . ?
C31 P1 C25 107.2(4) . . ?
C9 P1 C25 112.5(4) . . ?
C31 P1 Ge1 120.7(3) . . ?
C9 P1 Ge1 93.1(3) . . ?
C25 P1 Ge1 112.8(3) . . ?
C3 C1 C10 119.1(7) . . ?
C3 C1 Ge1 128.6(6) . . ?
C10 C1 Ge1 112.1(5) . . ?
O2 S1 O3 115.7(4) . . ?
O2 S1 O4 115.5(4) . . ?
O3 S1 O4 115.1(4) . . ?
O2 S1 C55 102.7(4) . . ?
O3 S1 C55 103.0(4) . . ?
O4 S1 C55 101.9(4) . . ?
P3 O1 Ge1 141.5(3) . . ?
C14 C2 C21 120.3(7) . . ?
C14 C2 Ge1 121.3(6) . . ?
C21 C2 Ge1 118.2(6) . . ?
C43 P2 C20 102.0(4) . . ?
C43 P2 C37 107.0(4) . . ?
C20 P2 C37 107.7(4) . . ?
C43 P2 Ge1 132.4(3) . . ?
C20 P2 Ge1 90.0(3) . . ?
C37 P2 Ge1 112.8(3) . . ?
O6 S2 O5 115.0(4) . . ?
O6 S2 O7 115.4(4) . . ?
O5 S2 O7 115.0(4) . . ?
O6 S2 C56 104.0(5) . . ?
O5 S2 C56 101.9(5) . . ?
O7 S2 C56 102.9(4) . . ?
C1 C3 C4 122.4(7) . . ?
C1 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
O1 P3 C49 113.3(4) . . ?
O1 P3 C53 107.6(4) . . ?
C49 P3 C53 109.3(4) . . ?
O1 P3 C51 110.3(4) . . ?
C49 P3 C51 107.0(5) . . ?
C53 P3 C51 109.2(5) . . ?
C4 C5 C11 119.0(7) . . ?
C4 C5 C12 133.1(7) . . ?
C11 C5 C12 107.9(7) . . ?
C5 C12 C13 105.5(6) . . ?
C5 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
C5 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C7 C8 119.6(7) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C6 C11 117.6(7) . . ?
C7 C6 C13 133.3(8) . . ?
C11 C6 C13 109.1(7) . . ?
C9 C8 C7 122.4(7) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 P1 124.1(6) . . ?
C10 C9 P1 116.0(6) . . ?
C11 C10 C1 117.5(7) . . ?
C11 C10 C9 115.9(7) . . ?
C1 C10 C9 126.5(7) . . ?
C6 C11 C10 124.5(7) . . ?
C6 C11 C5 112.6(7) . . ?
C10 C11 C5 122.8(7) . . ?
C2 C14 C15 122.8(8) . . ?
C2 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C6 C13 C12 104.8(7) . . ?
C6 C13 H13A 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C6 C13 H13B 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C15 C16 C22 119.2(8) . . ?
C15 C16 C23 131.6(9) . . ?
C22 C16 C23 109.2(8) . . ?
C16 C15 C14 118.2(8) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C18 C19 118.1(9) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C18 C17 C22 119.6(8) . . ?
C18 C17 C24 132.6(9) . . ?
C22 C17 C24 107.8(8) . . ?
C20 C19 C18 123.1(9) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
Cl1' C1S Cl2' 114.9(13) . . ?
Cl2 C1S Cl1 102.1(12) . . ?
C19 C20 C21 119.4(8) . . ?
C19 C20 P2 123.4(7) . . ?
C21 C20 P2 117.0(6) . . ?
C28 C29 C30 121.4(8) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C20 C21 C22 116.5(8) . . ?
C20 C21 C2 128.5(7) . . ?
C22 C21 C2 115.0(8) . . ?
C16 C22 C17 112.6(8) . . ?
C16 C22 C21 124.2(8) . . ?
C17 C22 C21 123.2(8) . . ?
C16 C23 C24 104.8(8) . . ?
C16 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C16 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C17 C24 C23 105.5(7) . . ?
C17 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C17 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 C30 120.4(8) . . ?
C26 C25 P1 119.2(6) . . ?
C30 C25 P1 120.4(7) . . ?
C25 C26 C27 119.1(8) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 121.5(9) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C25 C30 C29 118.2(8) . . ?
C25 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
Cl3S C2S Cl4S 110.5(6) . . ?
Cl3S C2S H2SA 109.6 . . ?
Cl4S C2S H2SA 109.6 . . ?
Cl3S C2S H2SB 109.6 . . ?
Cl4S C2S H2SB 109.6 . . ?
H2SA C2S H2SB 108.1 . . ?
C32 C31 C36 119.7(7) . . ?
C32 C31 P1 122.0(6) . . ?
C36 C31 P1 118.3(6) . . ?
C33 C32 C31 120.8(8) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C35 C34 C33 119.6(8) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C32 C33 C34 119.8(8) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C34 C35 C36 121.5(8) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 118.5(8) . . ?
C35 C36 H36 120.8 . . ?
C31 C36 H36 120.8 . . ?
C38 C37 C42 118.3(8) . . ?
C38 C37 P2 119.6(6) . . ?
C42 C37 P2 121.9(7) . . ?
C39 C38 C37 121.4(8) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 120.3(9) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.7(8) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.2(9) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.2(9) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C48 C43 C44 119.2(8) . . ?
C48 C43 P2 123.7(7) . . ?
C44 C43 P2 117.0(7) . . ?
C45 C44 C43 120.6(9) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 119.8(9) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.8(9) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 119.4(10) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C47 120.2(9) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C52 C51 P3 115.4(7) . . ?
C52 C51 H51A 108.4 . . ?
P3 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
P3 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 P3 114.6(7) . . ?
C54 C53 H53A 108.6 . . ?
P3 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
P3 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F1 C55 F3 107.9(8) . . ?
F1 C55 F2 106.8(8) . . ?
F3 C55 F2 104.9(7) . . ?
F1 C55 S1 112.3(6) . . ?
F3 C55 S1 113.2(7) . . ?
F2 C55 S1 111.2(6) . . ?
F4 C56 F5 107.0(9) . . ?
F4 C56 F6 105.5(9) . . ?
F5 C56 F6 105.5(9) . . ?
F4 C56 S2 113.8(8) . . ?
F5 C56 S2 112.0(7) . . ?
F6 C56 S2 112.5(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50 C49 P3 115.3(7) . . ?
C50 C49 H49A 108.4 . . ?
P3 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
P3 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C29 C28 C27 119.4(8) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?

_refine_diff_density_max         1.204
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.122

