# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_PM193_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2116996'
loop_
_audit_author_name
_audit_author_address
'Pritam Mahawar'
;Indian Institute of Technology, Delhi
India
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        DPMGePh
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H36 Ge N2'
_chemical_formula_sum            'C39 H36 Ge N2'
_chemical_formula_weight         605.31

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'
N N 0.0061 0.0033 '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                   15.0811(6)
_cell_length_b                   11.4764(4)
_cell_length_c                   18.5521(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.1970(10)
_cell_angle_gamma                90
_cell_volume                     3210.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9762
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.75

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            'DARK GREEN'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   0.838
_exptl_transmission_factor_max   0.898
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.983
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(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            157823
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0854
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7970
_reflns_number_gt                6036
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.1000P)²+0.2721P] 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         7970
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_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 0.27201(2) 0.31346(2) 0.65420(2) 0.04446(9) Uani 1 1 d . . . . .
N1 N 0.32551(10) 0.15729(14) 0.67454(8) 0.0390(3) Uani 1 1 d . . . . .
N2 N 0.22559(10) 0.30860(12) 0.75594(9) 0.0409(3) Uani 1 1 d . . . . .
C2 C 0.31570(11) 0.08320(16) 0.73381(9) 0.0399(4) Uani 1 1 d . . . . .
C26 C 0.24481(13) 0.58361(17) 0.73744(11) 0.0478(4) Uani 1 1 d . . . . .
C10 C 0.41202(12) 0.16246(17) 0.56114(10) 0.0436(4) Uani 1 1 d . . . . .
C25 C 0.17095(12) 0.50959(17) 0.74403(10) 0.0447(4) Uani 1 1 d . . . . .
C6 C 0.22102(12) 0.21641(17) 0.80476(10) 0.0416(4) Uani 1 1 d . . . . .
C1 C 0.26404(11) 0.10957(16) 0.79463(9) 0.0402(4) Uani 1 1 d . . . . .
C9 C 0.17908(11) 0.39808(17) 0.78296(10) 0.0439(4) Uani 1 1 d . . . . .
C5 C 0.38471(12) 0.10779(17) 0.63001(10) 0.0426(4) Uani 1 1 d . . . . .
C27 C 0.23603(17) 0.68630(17) 0.69917(13) 0.0553(5) Uani 1 1 d . . . . .
H27 H 0.2851 0.7347 0.6944 0.066 Uiso 1 1 calc R U . . .
C8 C 0.14284(14) 0.3655(2) 0.85038(11) 0.0551(5) Uani 1 1 d . . . . .
H8 H 0.1081 0.4119 0.8801 0.066 Uiso 1 1 calc R U . . .
C11 C 0.47429(12) 0.25301(19) 0.56143(11) 0.0494(5) Uani 1 1 d . . . . .
C3 C 0.37136(13) -0.01429(18) 0.72342(11) 0.0485(4) Uani 1 1 d . . . . .
H3 H 0.3779 -0.0773 0.7545 0.058 Uiso 1 1 calc R U . . .
C19 C 0.25676(12) 0.01943(17) 0.85186(10) 0.0438(4) Uani 1 1 d . . . . .
C7 C 0.16853(14) 0.2529(2) 0.86373(11) 0.0534(5) Uani 1 1 d . . . . .
H7 H 0.1541 0.2087 0.9040 0.064 Uiso 1 1 calc R U . . .
C14 C 0.46697(14) 0.2603(2) 0.43084(11) 0.0560(5) Uani 1 1 d . . . . .
C13 C 0.50012(15) 0.3001(2) 0.49558(14) 0.0590(6) Uani 1 1 d . . . . .
H13 H 0.5412 0.3606 0.4953 0.071 Uiso 1 1 calc R U . . .
C24 C 0.28256(13) 0.04175(19) 0.92260(11) 0.0510(5) Uani 1 1 d . . . . .
H24 H 0.3040 0.1151 0.9350 0.061 Uiso 1 1 calc R U . . .
C16 C 0.37783(14) 0.12075(19) 0.49619(10) 0.0508(5) Uani 1 1 d . . . . .
C15 C 0.40548(17) 0.1724(2) 0.43193(12) 0.0576(6) Uani 1 1 d . . . . .
H15 H 0.3814 0.1464 0.3886 0.069 Uiso 1 1 calc R U . . .
C34 C 0.15857(14) 0.2559(2) 0.61071(12) 0.0570(5) Uani 1 1 d . . . . .
C4 C 0.41408(14) 0.00146(19) 0.65868(11) 0.0525(5) Uani 1 1 d . . . . .
H4 H 0.4548 -0.0490 0.6378 0.063 Uiso 1 1 calc R U . . .
C32 C 0.33165(15) 0.5550(2) 0.77305(14) 0.0627(6) Uani 1 1 d . . . . .
H32A H 0.3710 0.6204 0.7691 0.094 Uiso 1 1 calc R U . . .
H32B H 0.3576 0.4885 0.7498 0.094 Uiso 1 1 calc R U . . .
H32C H 0.3219 0.5376 0.8230 0.094 Uiso 1 1 calc R U . . .
C30 C 0.08960(13) 0.5420(2) 0.71231(12) 0.0554(5) Uani 1 1 d . . . . .
C28 C 0.15696(18) 0.7195(2) 0.66780(12) 0.0603(6) Uani 1 1 d . . . . .
C23 C 0.27673(16) -0.0440(2) 0.97466(13) 0.0657(6) Uani 1 1 d . . . . .
H23 H 0.2942 -0.0281 1.0218 0.079 Uiso 1 1 calc R U . . .
C20 C 0.22425(13) -0.0911(2) 0.83478(12) 0.0539(5) Uani 1 1 d . . . . .
H20 H 0.2065 -0.1076 0.7878 0.065 Uiso 1 1 calc R U . . .
C12 C 0.51347(18) 0.2996(3) 0.63048(15) 0.0718(7) Uani 1 1 d . . . . .
H12A H 0.5699 0.3347 0.6207 0.108 Uiso 1 1 calc R U . . .
H12B H 0.5211 0.2369 0.6642 0.108 Uiso 1 1 calc R U . . .
H12C H 0.4743 0.3569 0.6506 0.108 Uiso 1 1 calc R U . . .
C22 C 0.2451(2) -0.1529(3) 0.95687(16) 0.0765(8) Uani 1 1 d . . . . .
H22 H 0.2417 -0.2109 0.9918 0.092 Uiso 1 1 calc R U . . .
C29 C 0.08555(16) 0.6478(2) 0.67512(13) 0.0649(6) Uani 1 1 d . . . . .
H29 H 0.0319 0.6702 0.6545 0.078 Uiso 1 1 calc R U . . .
C18 C 0.4965(2) 0.3146(3) 0.36027(16) 0.0815(9) Uani 1 1 d . . . . .
H18A H 0.4809 0.2638 0.3211 0.122 Uiso 1 1 calc R U . . .
H18B H 0.5595 0.3257 0.3612 0.122 Uiso 1 1 calc R U . . .
H18C H 0.4676 0.3884 0.3539 0.122 Uiso 1 1 calc R U . . .
C21 C 0.2183(2) -0.1758(2) 0.88703(17) 0.0720(8) Uani 1 1 d . . . . .
H21 H 0.1961 -0.2490 0.8752 0.086 Uiso 1 1 calc R U . . .
C31 C 0.00904(16) 0.4651(3) 0.71756(18) 0.0836(8) Uani 1 1 d . . . . .
H31A H 0.0198 0.3935 0.6923 0.125 Uiso 1 1 calc R U . . .
H31B H -0.0410 0.5041 0.6964 0.125 Uiso 1 1 calc R U . . .
H31C H -0.0030 0.4486 0.7673 0.125 Uiso 1 1 calc R U . . .
C33 C 0.1505(2) 0.8341(2) 0.62732(16) 0.0835(9) Uani 1 1 d . . . . .
H33A H 0.1063 0.8824 0.6493 0.125 Uiso 1 1 calc R U . . .
H33B H 0.1344 0.8192 0.5781 0.125 Uiso 1 1 calc R U . . .
H33C H 0.2068 0.8730 0.6289 0.125 Uiso 1 1 calc R U . . .
C17 C 0.3111(2) 0.0220(3) 0.49443(15) 0.0837(9) Uani 1 1 d . . . . .
H17A H 0.3411 -0.0506 0.5024 0.126 Uiso 1 1 calc R U . . .
H17B H 0.2821 0.0204 0.4483 0.126 Uiso 1 1 calc R U . . .
H17C H 0.2678 0.0337 0.5315 0.126 Uiso 1 1 calc R U . . .
C39 C 0.1162(2) 0.3306(3) 0.56299(16) 0.0838(9) Uani 1 1 d . . . . .
H39 H 0.1419 0.4020 0.5518 0.101 Uiso 1 1 calc R U . . .
C38 C 0.0348(2) 0.2995(4) 0.53140(18) 0.1073(14) Uani 1 1 d . . . . .
H38 H 0.0066 0.3495 0.4992 0.129 Uiso 1 1 calc R U . . .
C37 C -0.0031(3) 0.1919(4) 0.5492(3) 0.1185(16) Uani 1 1 d . . . . .
H37 H -0.0568 0.1691 0.5288 0.142 Uiso 1 1 calc R U . . .
C35 C 0.1174(2) 0.1555(3) 0.6258(3) 0.1241(17) Uani 1 1 d . . . . .
H35 H 0.1435 0.1047 0.6586 0.149 Uiso 1 1 calc R U . . .
C36 C 0.0379(3) 0.1246(4) 0.5945(4) 0.174(3) Uani 1 1 d . . . . .
H36 H 0.0127 0.0532 0.6063 0.209 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 N1 2.0009(15) . ?
Ge1 C34 2.001(2) . ?
Ge1 N2 2.0162(16) . ?
N1 C5 1.344(2) . ?
N1 C2 1.398(2) . ?
N2 C9 1.342(2) . ?
N2 C6 1.395(2) . ?
C2 C1 1.406(2) . ?
C2 C3 1.412(3) . ?
C26 C27 1.382(3) . ?
C26 C25 1.406(3) . ?
C26 C32 1.501(3) . ?
C10 C16 1.394(3) . ?
C10 C11 1.401(3) . ?
C10 C5 1.483(3) . ?
C25 C30 1.409(3) . ?
C25 C9 1.474(3) . ?
C6 C1 1.400(3) . ?
C6 C7 1.416(3) . ?
C1 C19 1.487(3) . ?
C9 C8 1.417(3) . ?
C5 C4 1.402(3) . ?
C27 C28 1.379(3) . ?
C27 H27 0.9300 . ?
C8 C7 1.372(3) . ?
C8 H8 0.9300 . ?
C11 C13 1.393(3) . ?
C11 C12 1.507(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9300 . ?
C19 C24 1.391(3) . ?
C19 C20 1.396(3) . ?
C7 H7 0.9300 . ?
C14 C15 1.370(3) . ?
C14 C13 1.377(4) . ?
C14 C18 1.518(3) . ?
C13 H13 0.9300 . ?
C24 C23 1.382(3) . ?
C24 H24 0.9300 . ?
C16 C15 1.397(3) . ?
C16 C17 1.516(3) . ?
C15 H15 0.9300 . ?
C34 C35 1.339(4) . ?
C34 C39 1.387(4) . ?
C4 H4 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 C29 1.398(3) . ?
C30 C31 1.505(3) . ?
C28 C29 1.363(4) . ?
C28 C33 1.517(3) . ?
C23 C22 1.378(4) . ?
C23 H23 0.9300 . ?
C20 C21 1.376(3) . ?
C20 H20 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 C21 1.381(4) . ?
C22 H22 0.9300 . ?
C29 H29 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C39 C38 1.404(5) . ?
C39 H39 0.9300 . ?
C38 C37 1.401(5) . ?
C38 H38 0.9300 . ?
C37 C36 1.297(6) . ?
C37 H37 0.9300 . ?
C35 C36 1.376(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
N1 Ge1 C34 97.13(8) . . ?
N1 Ge1 N2 86.55(6) . . ?
C34 Ge1 N2 93.96(8) . . ?
C5 N1 C2 107.38(15) . . ?
C5 N1 Ge1 122.06(13) . . ?
C2 N1 Ge1 130.49(12) . . ?
C9 N2 C6 108.11(15) . . ?
C9 N2 Ge1 120.82(12) . . ?
C6 N2 Ge1 130.32(12) . . ?
N1 C2 C1 124.09(16) . . ?
N1 C2 C3 108.05(15) . . ?
C1 C2 C3 127.67(17) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 C32 119.6(2) . . ?
C25 C26 C32 121.30(19) . . ?
C16 C10 C11 120.28(18) . . ?
C16 C10 C5 119.76(18) . . ?
C11 C10 C5 119.92(18) . . ?
C26 C25 C30 119.53(19) . . ?
C26 C25 C9 120.15(17) . . ?
C30 C25 C9 120.32(18) . . ?
N2 C6 C1 123.59(15) . . ?
N2 C6 C7 107.86(17) . . ?
C1 C6 C7 128.54(18) . . ?
C6 C1 C2 123.66(17) . . ?
C6 C1 C19 118.57(16) . . ?
C2 C1 C19 117.76(16) . . ?
N2 C9 C8 109.38(17) . . ?
N2 C9 C25 121.60(16) . . ?
C8 C9 C25 129.03(17) . . ?
N1 C5 C4 110.13(16) . . ?
N1 C5 C10 122.52(17) . . ?
C4 C5 C10 127.34(16) . . ?
C28 C27 C26 122.3(2) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C7 C8 C9 107.36(17) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
C13 C11 C10 118.3(2) . . ?
C13 C11 C12 119.9(2) . . ?
C10 C11 C12 121.83(19) . . ?
C4 C3 C2 107.16(17) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
C24 C19 C20 118.57(19) . . ?
C24 C19 C1 121.63(18) . . ?
C20 C19 C1 119.80(18) . . ?
C8 C7 C6 107.29(17) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 C18 121.0(2) . . ?
C13 C14 C18 120.6(2) . . ?
C14 C13 C11 122.3(2) . . ?
C14 C13 H13 118.9 . . ?
C11 C13 H13 118.9 . . ?
C23 C24 C19 120.7(2) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C10 C16 C15 118.8(2) . . ?
C10 C16 C17 121.27(19) . . ?
C15 C16 C17 120.0(2) . . ?
C14 C15 C16 122.0(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C35 C34 C39 116.9(3) . . ?
C35 C34 Ge1 126.61(19) . . ?
C39 C34 Ge1 116.4(2) . . ?
C3 C4 C5 107.28(17) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 C25 118.2(2) . . ?
C29 C30 C31 120.5(2) . . ?
C25 C30 C31 121.3(2) . . ?
C29 C28 C27 118.3(2) . . ?
C29 C28 C33 121.6(3) . . ?
C27 C28 C33 120.2(3) . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C28 C29 C30 122.7(2) . . ?
C28 C29 H29 118.6 . . ?
C30 C29 H29 118.6 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
C34 C39 C38 120.6(3) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C37 C38 C39 118.8(3) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C36 C37 C38 119.0(4) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C34 C35 C36 122.5(3) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C37 C36 C35 122.1(4) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?

_refine_diff_density_max         0.399
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_pm328_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2116997'
loop_
_audit_author_name
_audit_author_address
'Pritam Mahawar'
;Indian Institute of Technology, Delhi
India
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        DPMGe(S)Ph
_chemical_formula_moiety         'C39 H36 Ge N2 S'
_chemical_formula_sum            'C39 H36 Ge N2 S'
_chemical_formula_weight         637.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.9949(5)
_cell_length_b                   21.1802(14)
_cell_length_c                   19.6152(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.409(3)
_cell_angle_gamma                90
_cell_volume                     3276.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1119 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.9177.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            102855
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         2.314
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7205
_reflns_number_total             8110
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.496
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0035(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0733P)²+21.9943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2482
_refine_ls_wR_factor_ref         0.2521
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C34(H34), C9(H9), C18(H18), C10(H10), C37(H37), C31(H31), C28(H28),
 C35(H35), C36(H36), C2(H2), C13(H13), C14(H14), C20(H20), C6(H6), C4(H4),
 C5(H5), C3(H3)
2.b Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.11959(7) 0.53882(3) 0.20752(3) 0.0323(2) Uani 1 1 d . . . . .
S1 S -0.1354(2) 0.52092(8) 0.19824(10) 0.0496(4) Uani 1 1 d . . . . .
N2 N 0.2057(6) 0.6086(2) 0.2674(2) 0.0360(10) Uani 1 1 d . . . . .
N1 N 0.2679(6) 0.4786(2) 0.2628(2) 0.0346(10) Uani 1 1 d . . . . .
C16 C 0.0317(7) 0.6942(2) 0.1998(3) 0.0346(11) Uani 1 1 d . . . . .
C39 C 0.2305(8) 0.5510(2) 0.1283(3) 0.0357(11) Uani 1 1 d . . . . .
C17 C 0.0915(7) 0.7199(3) 0.1434(3) 0.0364(12) Uani 1 1 d . . . . .
C12 C 0.3403(8) 0.6061(3) 0.3230(3) 0.0405(13) Uani 1 1 d . . . . .
C38 C 0.1333(9) 0.5524(3) 0.0627(3) 0.0451(14) Uani 1 1 d . . . . .
H38 H 0.0159 0.5489 0.0575 0.054 Uiso 1 1 calc R . . . .
C7 C 0.4364(8) 0.5530(3) 0.3428(3) 0.0385(12) Uani 1 1 d . . . . .
C15 C 0.1553(8) 0.6695(3) 0.2584(3) 0.0425(13) Uani 1 1 d . . . . .
C11 C 0.2705(8) 0.4155(3) 0.2514(3) 0.0400(13) Uani 1 1 d . . . . .
C22 C -0.1434(8) 0.6965(3) 0.2039(3) 0.0418(13) Uani 1 1 d . . . . .
C1 C 0.5870(8) 0.5598(3) 0.3980(3) 0.0403(13) Uani 1 1 d . . . . .
C34 C 0.4057(8) 0.5568(3) 0.1353(4) 0.0466(14) Uani 1 1 d . . . . .
H34 H 0.4718 0.5548 0.1789 0.056 Uiso 1 1 calc R . . . .
C8 C 0.4056(8) 0.4930(3) 0.3137(3) 0.0375(12) Uani 1 1 d . . . . .
C19 C -0.1938(9) 0.7475(3) 0.0915(4) 0.0509(16) Uani 1 1 d . . . . .
C9 C 0.4944(8) 0.4361(3) 0.3320(3) 0.0463(14) Uani 1 1 d . . . . .
H9 H 0.5926 0.4317 0.3644 0.056 Uiso 1 1 calc R . . . .
C23 C 0.2786(8) 0.7214(3) 0.1396(4) 0.0538(17) Uani 1 1 d . . . . .
H23A H 0.3377 0.7438 0.1789 0.081 Uiso 1 1 calc GR . . . .
H23B H 0.2959 0.7425 0.0980 0.081 Uiso 1 1 calc GR . . . .
H23C H 0.3212 0.6791 0.1396 0.081 Uiso 1 1 calc GR . . . .
C18 C -0.0213(9) 0.7462(3) 0.0901(3) 0.0463(14) Uani 1 1 d . . . . .
H18 H 0.0196 0.7635 0.0524 0.056 Uiso 1 1 calc R . . . .
C10 C 0.4091(9) 0.3886(3) 0.2934(4) 0.0491(16) Uani 1 1 d . . . . .
H10 H 0.4387 0.3461 0.2950 0.059 Uiso 1 1 calc R . . . .
C26 C 0.1562(8) 0.3660(3) 0.1371(3) 0.0397(12) Uani 1 1 d . . . . .
C37 C 0.2107(11) 0.5591(4) 0.0055(4) 0.0591(19) Uani 1 1 d . . . . .
H37 H 0.1453 0.5593 -0.0383 0.071 Uiso 1 1 calc R . . . .
C30 C -0.1188(9) 0.3140(3) 0.1198(4) 0.0487(15) Uani 1 1 d . . . . .
C31 C -0.1361(9) 0.3292(3) 0.1873(4) 0.0489(15) Uani 1 1 d . . . . .
H31 H -0.2327 0.3164 0.2042 0.059 Uiso 1 1 calc R . . . .
C32 C -0.0370(11) 0.3793(4) 0.3029(4) 0.0569(18) Uani 1 1 d . . . . .
H32A H -0.1325 0.3562 0.3139 0.085 Uiso 1 1 calc GR . . . .
H32B H -0.0576 0.4238 0.3063 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.0628 0.3680 0.3348 0.085 Uiso 1 1 calc GR . . . .
C33 C -0.0114(8) 0.3635(3) 0.2302(3) 0.0418(13) Uani 1 1 d . . . . .
C28 C 0.0280(9) 0.3321(3) 0.0965(3) 0.0476(15) Uani 1 1 d . . . . .
H28 H 0.0416 0.3213 0.0518 0.057 Uiso 1 1 calc R . . . .
C35 C 0.4821(10) 0.5655(4) 0.0774(4) 0.0610(19) Uani 1 1 d . . . . .
H35 H 0.5988 0.5712 0.0822 0.073 Uiso 1 1 calc R . . . .
C36 C 0.3831(12) 0.5655(4) 0.0123(4) 0.062(2) Uani 1 1 d . . . . .
H36 H 0.4340 0.5700 -0.0268 0.075 Uiso 1 1 calc R . . . .
C2 C 0.7525(9) 0.5508(3) 0.3829(4) 0.0503(16) Uani 1 1 d . . . . .
H2 H 0.7678 0.5387 0.3388 0.060 Uiso 1 1 calc R . . . .
C13 C 0.3675(10) 0.6685(3) 0.3485(4) 0.0556(18) Uani 1 1 d . . . . .
H13 H 0.4487 0.6808 0.3856 0.067 Uiso 1 1 calc R . . . .
C25 C 0.1386(8) 0.3813(3) 0.2044(3) 0.0424(13) Uani 1 1 d . . . . .
C14 C 0.2541(11) 0.7075(3) 0.3092(4) 0.0587(19) Uani 1 1 d . . . . .
H14 H 0.2437 0.7509 0.3148 0.070 Uiso 1 1 calc R . . . .
C20 C -0.2517(9) 0.7225(3) 0.1483(4) 0.0556(17) Uani 1 1 d . . . . .
H20 H -0.3675 0.7232 0.1495 0.067 Uiso 1 1 calc R . . . .
C6 C 0.5689(10) 0.5775(4) 0.4649(4) 0.0588(18) Uani 1 1 d . . . . .
H6 H 0.4616 0.5837 0.4763 0.071 Uiso 1 1 calc R . . . .
C27 C 0.3143(10) 0.3838(4) 0.1094(4) 0.0594(19) Uani 1 1 d . . . . .
H27A H 0.4068 0.3579 0.1307 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.3404 0.4274 0.1195 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.2966 0.3775 0.0603 0.089 Uiso 1 1 calc GR . . . .
C4 C 0.8704(13) 0.5779(5) 0.4994(5) 0.079(3) Uani 1 1 d . . . . .
H4 H 0.9645 0.5844 0.5334 0.095 Uiso 1 1 calc R . . . .
C5 C 0.7121(14) 0.5856(5) 0.5141(4) 0.078(3) Uani 1 1 d . . . . .
H5 H 0.6992 0.5968 0.5588 0.094 Uiso 1 1 calc R . . . .
C29 C -0.2566(11) 0.2780(4) 0.0739(4) 0.069(2) Uani 1 1 d . . . . .
H29A H -0.2146 0.2373 0.0634 0.104 Uiso 1 1 calc GR . . . .
H29B H -0.2908 0.3011 0.0318 0.104 Uiso 1 1 calc GR . . . .
H29C H -0.3522 0.2728 0.0973 0.104 Uiso 1 1 calc GR . . . .
C21 C -0.2124(12) 0.6716(4) 0.2652(5) 0.076(3) Uani 1 1 d . . . . .
H21A H -0.3318 0.6801 0.2597 0.114 Uiso 1 1 calc GR . . . .
H21B H -0.1558 0.6918 0.3063 0.114 Uiso 1 1 calc GR . . . .
H21C H -0.1939 0.6268 0.2687 0.114 Uiso 1 1 calc GR . . . .
C3 C 0.8912(11) 0.5602(5) 0.4339(5) 0.073(2) Uani 1 1 d . . . . .
H3 H 0.9998 0.5544 0.4238 0.088 Uiso 1 1 calc R . . . .
C24 C -0.3158(13) 0.7763(5) 0.0323(5) 0.087(3) Uani 1 1 d . . . . .
H24A H -0.3060 0.8215 0.0341 0.130 Uiso 1 1 calc GR . . . .
H24B H -0.4297 0.7643 0.0361 0.130 Uiso 1 1 calc GR . . . .
H24C H -0.2888 0.7613 -0.0108 0.130 Uiso 1 1 calc GR . . . .


_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 S1 2.0521(18) . ?
Ge1 N2 1.943(4) . ?
Ge1 N1 1.946(5) . ?
Ge1 C39 1.928(6) . ?
N2 C12 1.402(7) . ?
N2 C15 1.355(7) . ?
N1 C11 1.356(7) . ?
N1 C8 1.394(7) . ?
C16 C17 1.386(8) . ?
C16 C15 1.483(8) . ?
C16 C22 1.416(8) . ?
C39 C38 1.391(8) . ?
C39 C34 1.390(9) . ?
C17 C23 1.510(8) . ?
C17 C18 1.383(9) . ?
C12 C7 1.383(8) . ?
C12 C13 1.417(8) . ?
C38 H38 0.9300 . ?
C38 C37 1.375(10) . ?
C7 C1 1.488(8) . ?
C7 C8 1.398(8) . ?
C15 C14 1.416(9) . ?
C11 C10 1.390(8) . ?
C11 C25 1.473(8) . ?
C22 C20 1.390(10) . ?
C22 C21 1.498(10) . ?
C1 C2 1.415(9) . ?
C1 C6 1.395(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(10) . ?
C8 C9 1.415(8) . ?
C19 C18 1.384(9) . ?
C19 C20 1.380(11) . ?
C19 C24 1.517(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C18 H18 0.9300 . ?
C10 H10 0.9300 . ?
C26 C28 1.391(9) . ?
C26 C25 1.388(9) . ?
C26 C27 1.503(9) . ?
C37 H37 0.9300 . ?
C37 C36 1.370(12) . ?
C30 C31 1.391(10) . ?
C30 C28 1.383(10) . ?
C30 C29 1.510(9) . ?
C31 H31 0.9300 . ?
C31 C33 1.398(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C32 C33 1.512(9) . ?
C33 C25 1.426(9) . ?
C28 H28 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.388(11) . ?
C36 H36 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.381(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.368(10) . ?
C14 H14 0.9300 . ?
C20 H20 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(11) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.353(14) . ?
C4 C3 1.374(14) . ?
C5 H5 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C3 H3 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ge1 S1 116.28(16) . . ?
N2 Ge1 N1 92.17(19) . . ?
N1 Ge1 S1 115.74(15) . . ?
C39 Ge1 S1 122.31(18) . . ?
C39 Ge1 N2 102.8(2) . . ?
C39 Ge1 N1 102.6(2) . . ?
C12 N2 Ge1 126.4(4) . . ?
C15 N2 Ge1 125.3(4) . . ?
C15 N2 C12 108.1(5) . . ?
C11 N1 Ge1 125.3(4) . . ?
C11 N1 C8 107.6(5) . . ?
C8 N1 Ge1 126.4(4) . . ?
C17 C16 C15 118.9(5) . . ?
C17 C16 C22 120.3(5) . . ?
C22 C16 C15 120.5(5) . . ?
C38 C39 Ge1 119.2(5) . . ?
C34 C39 Ge1 121.4(4) . . ?
C34 C39 C38 119.4(6) . . ?
C16 C17 C23 121.4(6) . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 C23 118.9(6) . . ?
N2 C12 C13 107.1(5) . . ?
C7 C12 N2 124.7(5) . . ?
C7 C12 C13 127.9(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0(7) . . ?
C37 C38 H38 120.0 . . ?
C12 C7 C1 118.1(5) . . ?
C12 C7 C8 124.9(5) . . ?
C8 C7 C1 117.0(5) . . ?
N2 C15 C16 125.6(5) . . ?
N2 C15 C14 109.3(6) . . ?
C14 C15 C16 124.7(5) . . ?
N1 C11 C10 109.8(5) . . ?
N1 C11 C25 124.0(5) . . ?
C10 C11 C25 126.1(5) . . ?
C16 C22 C21 122.0(6) . . ?
C20 C22 C16 117.7(6) . . ?
C20 C22 C21 120.3(7) . . ?
C2 C1 C7 120.5(6) . . ?
C6 C1 C7 120.9(6) . . ?
C6 C1 C2 118.5(6) . . ?
C39 C34 H34 119.9 . . ?
C35 C34 C39 120.2(6) . . ?
C35 C34 H34 119.9 . . ?
N1 C8 C7 123.9(5) . . ?
N1 C8 C9 107.5(5) . . ?
C7 C8 C9 128.5(5) . . ?
C18 C19 C24 120.7(7) . . ?
C20 C19 C18 118.4(6) . . ?
C20 C19 C24 120.9(7) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 C8 107.5(5) . . ?
C10 C9 H9 126.2 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C18 C19 121.4(6) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C11 C10 H10 126.2 . . ?
C9 C10 C11 107.6(5) . . ?
C9 C10 H10 126.2 . . ?
C28 C26 C27 120.4(6) . . ?
C25 C26 C28 119.1(6) . . ?
C25 C26 C27 120.5(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 C38 120.7(7) . . ?
C36 C37 H37 119.6 . . ?
C31 C30 C29 120.5(7) . . ?
C28 C30 C31 118.2(6) . . ?
C28 C30 C29 121.3(7) . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C33 121.4(7) . . ?
C33 C31 H31 119.3 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
C31 C33 C32 119.3(6) . . ?
C31 C33 C25 118.8(6) . . ?
C25 C33 C32 121.8(6) . . ?
C26 C28 H28 118.7 . . ?
C30 C28 C26 122.7(6) . . ?
C30 C28 H28 118.7 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(7) . . ?
C36 C35 H35 120.3 . . ?
C37 C36 C35 120.2(7) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(8) . . ?
C3 C2 H2 120.1 . . ?
C12 C13 H13 125.8 . . ?
C14 C13 C12 108.3(6) . . ?
C14 C13 H13 125.8 . . ?
C26 C25 C11 122.4(6) . . ?
C26 C25 C33 119.8(6) . . ?
C33 C25 C11 117.8(6) . . ?
C15 C14 H14 126.4 . . ?
C13 C14 C15 107.2(6) . . ?
C13 C14 H14 126.4 . . ?
C22 C20 H20 118.8 . . ?
C19 C20 C22 122.5(6) . . ?
C19 C20 H20 118.8 . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.3(8) . . ?
C5 C6 H6 120.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C4 H4 120.2 . . ?
C5 C4 C3 119.5(8) . . ?
C3 C4 H4 120.2 . . ?
C6 C5 H5 118.9 . . ?
C4 C5 C6 122.2(8) . . ?
C4 C5 H5 118.9 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.7(9) . . ?
C4 C3 H3 119.6 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PM324_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2116999'
loop_
_audit_author_name
_audit_author_address
'Pritam Mahawar'
;Indian Institute of Technology, Delhi
India
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DPMGeN(TMS)2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H49 Ge N3 Si2'
_chemical_formula_sum            'C39 H49 Ge N3 Si2'
_chemical_formula_weight         688.60

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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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                   13.302(2)
_cell_length_b                   9.7758(16)
_cell_length_c                   28.456(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.909(5)
_cell_angle_gamma                90
_cell_volume                     3691.8(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            'reddish green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.925
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_process_details   ?
_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            55515
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.203
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9127
_reflns_number_gt                7439
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.1000P)²+0.2845P] 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         9127
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_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 0.25937(2) 0.71756(2) 0.61883(2) 0.01491(10) Uani 1 1 d . . . . .
Si1 Si 0.28455(5) 0.42234(7) 0.56476(2) 0.01909(16) Uani 1 1 d . . . . .
Si2 Si 0.27129(5) 0.44633(7) 0.67003(2) 0.02160(17) Uani 1 1 d . . . . .
N1 N 0.36881(15) 0.77207(19) 0.57550(7) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.16027(15) 0.7603(2) 0.56359(7) 0.0163(4) Uani 1 1 d . . . . .
N3 N 0.26405(14) 0.5214(2) 0.61414(7) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.36017(18) 0.8131(2) 0.52815(8) 0.0165(5) Uani 1 1 d . . . . .
C26 C 0.47416(18) 0.8584(3) 0.67539(8) 0.0190(5) Uani 1 1 d . . . . .
C10 C 0.46682(18) 0.7860(2) 0.59091(9) 0.0164(5) Uani 1 1 d . . . . .
C11 C 0.26887(17) 0.8283(2) 0.50104(8) 0.0160(4) Uani 1 1 d . . . . .
C25 C 0.50545(18) 0.7667(2) 0.64082(9) 0.0170(5) Uani 1 1 d . . . . .
C30 C 0.57679(18) 0.6650(3) 0.65346(9) 0.0213(5) Uani 1 1 d . . . . .
C1 C 0.27313(17) 0.8816(3) 0.45214(8) 0.0178(5) Uani 1 1 d . . . . .
C8 C 0.45826(18) 0.8483(3) 0.51475(8) 0.0191(5) Uani 1 1 d . . . . .
H8 H 0.475036 0.878037 0.484478 0.023 Uiso 1 1 calc R U . . .
C13 C 0.07825(19) 0.8093(3) 0.49285(9) 0.0200(5) Uani 1 1 d . . . . .
H13 H 0.065178 0.832885 0.460626 0.024 Uiso 1 1 calc R U . . .
C12 C 0.17388(18) 0.8022(2) 0.51745(9) 0.0178(5) Uani 1 1 d . . . . .
C14 C 0.00718(19) 0.7758(2) 0.52404(9) 0.0206(5) Uani 1 1 d . . . . .
H14 H -0.063717 0.771802 0.517362 0.025 Uiso 1 1 calc R U . . .
C2 C 0.22243(17) 1.0015(3) 0.43875(9) 0.0208(5) Uani 1 1 d . . . . .
H2 H 0.182145 1.046346 0.460364 0.025 Uiso 1 1 calc R U . . .
C9 C 0.52411(18) 0.8314(3) 0.55372(8) 0.0200(5) Uani 1 1 d . . . . .
H9 H 0.594729 0.847161 0.555394 0.024 Uiso 1 1 calc R U . . .
C3 C 0.23029(19) 1.0565(3) 0.39382(9) 0.0260(6) Uani 1 1 d . . . . .
H3 H 0.195764 1.138560 0.384997 0.031 Uiso 1 1 calc R U . . .
C15 C 0.05986(18) 0.7485(3) 0.56772(9) 0.0176(5) Uani 1 1 d . . . . .
C27 C 0.50883(18) 0.8391(3) 0.72219(9) 0.0216(5) Uani 1 1 d . . . . .
H27 H 0.486817 0.899531 0.745525 0.026 Uiso 1 1 calc R U . . .
C17 C 0.01910(18) 0.8387(3) 0.64576(9) 0.0211(5) Uani 1 1 d . . . . .
C36 C 0.2085(2) 0.4746(3) 0.50988(8) 0.0258(5) Uani 1 1 d . . . . .
H36A H 0.138364 0.489664 0.517121 0.039 Uiso 1 1 calc R U . . .
H36B H 0.211216 0.402240 0.486180 0.039 Uiso 1 1 calc R U . . .
H36C H 0.236098 0.559393 0.497621 0.039 Uiso 1 1 calc R U . . .
C18 C -0.02495(19) 0.8232(3) 0.68862(9) 0.0233(5) Uani 1 1 d . . . . .
H18 H -0.022654 0.897189 0.710311 0.028 Uiso 1 1 calc R U . . .
C16 C 0.01684(17) 0.7278(2) 0.61421(9) 0.0169(5) Uani 1 1 d . . . . .
C38 C 0.3961(2) 0.3597(3) 0.68274(10) 0.0335(7) Uani 1 1 d . . . . .
H38A H 0.408803 0.297067 0.656906 0.050 Uiso 1 1 calc R U . . .
H38B H 0.394987 0.307971 0.712207 0.050 Uiso 1 1 calc R U . . .
H38C H 0.449552 0.428664 0.685732 0.050 Uiso 1 1 calc R U . . .
C20 C -0.07339(18) 0.5938(3) 0.66845(9) 0.0238(5) Uani 1 1 d . . . . .
H20 H -0.105345 0.510634 0.676185 0.029 Uiso 1 1 calc R U . . .
C22 C -0.0294(2) 0.4821(3) 0.59277(9) 0.0261(6) Uani 1 1 d . . . . .
H22A H -0.059437 0.508334 0.561674 0.039 Uiso 1 1 calc R U . . .
H22B H -0.068888 0.407933 0.605573 0.039 Uiso 1 1 calc R U . . .
H22C H 0.039949 0.450976 0.589864 0.039 Uiso 1 1 calc R U . . .
C29 C 0.60903(19) 0.6498(3) 0.70091(9) 0.0227(5) Uani 1 1 d . . . . .
H29 H 0.656025 0.579531 0.709600 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4096(2) 0.9821(3) 0.66308(9) 0.0252(5) Uani 1 1 d . . . . .
H32A H 0.338683 0.954497 0.659274 0.038 Uiso 1 1 calc R U . . .
H32B H 0.429811 1.022080 0.633584 0.038 Uiso 1 1 calc R U . . .
H32C H 0.418416 1.049893 0.688386 0.038 Uiso 1 1 calc R U . . .
C6 C 0.33006(19) 0.8149(3) 0.41957(9) 0.0233(5) Uani 1 1 d . . . . .
H6 H 0.363695 0.731829 0.428000 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6106(2) 0.7143(3) 0.78694(9) 0.0276(6) Uani 1 1 d . . . . .
H33A H 0.665024 0.779170 0.795358 0.041 Uiso 1 1 calc R U . . .
H33B H 0.635340 0.620676 0.791867 0.041 Uiso 1 1 calc R U . . .
H33C H 0.554358 0.730792 0.806761 0.041 Uiso 1 1 calc R U . . .
C21 C -0.02906(18) 0.6042(3) 0.62554(9) 0.0200(5) Uani 1 1 d . . . . .
C19 C -0.07193(19) 0.7024(3) 0.70026(9) 0.0239(6) Uani 1 1 d . . . . .
C23 C 0.0643(2) 0.9750(3) 0.63376(10) 0.0281(6) Uani 1 1 d . . . . .
H23A H 0.039739 1.045818 0.654489 0.042 Uiso 1 1 calc R U . . .
H23B H 0.044554 0.997998 0.600904 0.042 Uiso 1 1 calc R U . . .
H23C H 0.137904 0.969550 0.638113 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2886(2) 0.9908(3) 0.36220(9) 0.0301(6) Uani 1 1 d . . . . .
H4 H 0.295024 1.028743 0.331814 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3376(2) 0.8698(3) 0.37483(9) 0.0293(6) Uani 1 1 d . . . . .
H5 H 0.376550 0.824166 0.352848 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6249(2) 0.5760(3) 0.61791(10) 0.0317(6) Uani 1 1 d . . . . .
H31A H 0.693876 0.607449 0.614222 0.048 Uiso 1 1 calc R U . . .
H31B H 0.585707 0.581698 0.587544 0.048 Uiso 1 1 calc R U . . .
H31C H 0.626400 0.480909 0.628887 0.048 Uiso 1 1 calc R U . . .
C28 C 0.57498(19) 0.7334(3) 0.73575(9) 0.0220(5) Uani 1 1 d . . . . .
C34 C 0.4187(2) 0.4262(3) 0.54978(11) 0.0380(7) Uani 1 1 d . . . . .
H34A H 0.438418 0.520697 0.543474 0.057 Uiso 1 1 calc R U . . .
H34B H 0.426680 0.370110 0.521733 0.057 Uiso 1 1 calc R U . . .
H34C H 0.461605 0.389874 0.576244 0.057 Uiso 1 1 calc R U . . .
C24 C -0.1205(2) 0.6900(4) 0.74661(10) 0.0346(7) Uani 1 1 d . . . . .
H24A H -0.073858 0.723647 0.772159 0.052 Uiso 1 1 calc R U . . .
H24B H -0.136585 0.593814 0.752340 0.052 Uiso 1 1 calc R U . . .
H24C H -0.182523 0.744323 0.745371 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2516(3) 0.2359(3) 0.57217(11) 0.0346(7) Uani 1 1 d . . . . .
H35A H 0.288723 0.199570 0.600399 0.052 Uiso 1 1 calc R U . . .
H35B H 0.270083 0.184359 0.544490 0.052 Uiso 1 1 calc R U . . .
H35C H 0.179085 0.226969 0.575464 0.052 Uiso 1 1 calc R U . . .
C37 C 0.2608(3) 0.5740(3) 0.71837(10) 0.0455(9) Uani 1 1 d . . . . .
H37A H 0.316047 0.640160 0.717748 0.068 Uiso 1 1 calc R U . . .
H37B H 0.264579 0.526769 0.748807 0.068 Uiso 1 1 calc R U . . .
H37C H 0.196191 0.622132 0.713882 0.068 Uiso 1 1 calc R U . . .
C39 C 0.1679(2) 0.3213(3) 0.67792(11) 0.0365(7) Uani 1 1 d . . . . .
H39A H 0.102596 0.366349 0.671388 0.055 Uiso 1 1 calc R U . . .
H39B H 0.172799 0.287220 0.710393 0.055 Uiso 1 1 calc R U . . .
H39C H 0.173830 0.244503 0.656138 0.055 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 N3 1.924(2) . ?
Ge1 N2 2.025(2) . ?
Ge1 N1 2.042(2) . ?
Si1 N3 1.743(2) . ?
Si1 C34 1.863(3) . ?
Si1 C36 1.873(3) . ?
Si1 C35 1.890(3) . ?
Si2 N3 1.748(2) . ?
Si2 C39 1.866(3) . ?
Si2 C37 1.870(3) . ?
Si2 C38 1.877(3) . ?
N1 C10 1.354(3) . ?
N1 C7 1.403(3) . ?
N2 C15 1.354(3) . ?
N2 C12 1.399(3) . ?
C7 C11 1.401(3) . ?
C7 C8 1.426(3) . ?
C26 C27 1.392(3) . ?
C26 C25 1.414(3) . ?
C26 C32 1.510(3) . ?
C10 C9 1.417(3) . ?
C10 C25 1.489(3) . ?
C11 C12 1.400(3) . ?
C11 C1 1.491(3) . ?
C25 C30 1.404(3) . ?
C30 C29 1.396(3) . ?
C30 C31 1.510(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.397(3) . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C13 C14 1.380(3) . ?
C13 C12 1.411(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(3) . ?
C14 H14 0.9500 . ?
C2 C3 1.397(3) . ?
C2 H2 0.9500 . ?
C9 H9 0.9500 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C15 C16 1.491(3) . ?
C27 C28 1.394(4) . ?
C27 H27 0.9500 . ?
C17 C18 1.397(4) . ?
C17 C16 1.406(3) . ?
C17 C23 1.511(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C18 C19 1.387(4) . ?
C18 H18 0.9500 . ?
C16 C21 1.401(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C20 C19 1.395(4) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C22 C21 1.515(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C29 C28 1.385(4) . ?
C29 H29 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C6 C5 1.392(4) . ?
C6 H6 0.9500 . ?
C33 C28 1.512(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 C24 1.513(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 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
N3 Ge1 N2 100.03(8) . . ?
N3 Ge1 N1 100.98(8) . . ?
N2 Ge1 N1 86.02(8) . . ?
N3 Si1 C34 112.21(12) . . ?
N3 Si1 C36 114.54(11) . . ?
C34 Si1 C36 105.96(14) . . ?
N3 Si1 C35 113.30(13) . . ?
C34 Si1 C35 106.13(15) . . ?
C36 Si1 C35 103.91(13) . . ?
N3 Si2 C39 112.90(12) . . ?
N3 Si2 C37 112.76(12) . . ?
C39 Si2 C37 104.85(16) . . ?
N3 Si2 C38 110.97(12) . . ?
C39 Si2 C38 109.32(15) . . ?
C37 Si2 C38 105.62(16) . . ?
C10 N1 C7 107.2(2) . . ?
C10 N1 Ge1 122.78(16) . . ?
C7 N1 Ge1 129.75(16) . . ?
C15 N2 C12 107.3(2) . . ?
C15 N2 Ge1 120.61(16) . . ?
C12 N2 Ge1 132.06(16) . . ?
Si1 N3 Si2 119.91(12) . . ?
Si1 N3 Ge1 128.11(11) . . ?
Si2 N3 Ge1 110.80(10) . . ?
C11 C7 N1 124.8(2) . . ?
C11 C7 C8 127.0(2) . . ?
N1 C7 C8 108.0(2) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 C32 118.5(2) . . ?
C25 C26 C32 122.4(2) . . ?
N1 C10 C9 110.2(2) . . ?
N1 C10 C25 123.9(2) . . ?
C9 C10 C25 125.7(2) . . ?
C12 C11 C7 124.4(2) . . ?
C12 C11 C1 117.9(2) . . ?
C7 C11 C1 117.7(2) . . ?
C30 C25 C26 119.8(2) . . ?
C30 C25 C10 121.1(2) . . ?
C26 C25 C10 119.0(2) . . ?
C29 C30 C25 118.7(2) . . ?
C29 C30 C31 118.0(2) . . ?
C25 C30 C31 123.1(2) . . ?
C2 C1 C6 119.0(2) . . ?
C2 C1 C11 120.0(2) . . ?
C6 C1 C11 120.9(2) . . ?
C9 C8 C7 107.4(2) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
C14 C13 C12 107.7(2) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
N2 C12 C11 122.9(2) . . ?
N2 C12 C13 108.1(2) . . ?
C11 C12 C13 129.0(2) . . ?
C13 C14 C15 106.9(2) . . ?
C13 C14 H14 126.5 . . ?
C15 C14 H14 126.5 . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C8 C9 C10 107.1(2) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 H9 126.4 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
N2 C15 C14 110.0(2) . . ?
N2 C15 C16 122.0(2) . . ?
C14 C15 C16 127.6(2) . . ?
C26 C27 C28 121.8(2) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 C23 119.3(2) . . ?
C16 C17 C23 121.8(2) . . ?
Si1 C36 H36A 109.5 . . ?
Si1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C21 C16 C17 120.6(2) . . ?
C21 C16 C15 121.4(2) . . ?
C17 C16 C15 118.0(2) . . ?
Si2 C38 H38A 109.5 . . ?
Si2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C20 C21 121.6(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C29 C30 122.4(2) . . ?
C28 C29 H29 118.8 . . ?
C30 C29 H29 118.8 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C21 C16 118.8(2) . . ?
C20 C21 C22 119.8(2) . . ?
C16 C21 C22 121.4(2) . . ?
C18 C19 C20 118.7(2) . . ?
C18 C19 C24 120.2(3) . . ?
C20 C19 C24 121.1(3) . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C28 C27 118.1(2) . . ?
C29 C28 C33 121.4(2) . . ?
C27 C28 C33 120.5(2) . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C35 H35A 109.5 . . ?
Si1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C39 H39A 109.5 . . ?
Si2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.652
_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_PM403_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2117003'
loop_
_audit_author_name
_audit_author_address
'Pritam Mahawar'
;Indian Institute of Technology, Delhi
India
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;
_audit_creation_date             2021-06-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (DPMGe(Se)N(TMS)2CuI)2
_chemical_formula_moiety         'C78 H98 Cu2 Ge2 I2 N6 Se2 Si4'
_chemical_formula_sum            'C78 H98 Cu2 Ge2 I2 N6 Se2 Si4'
_chemical_formula_weight         1916.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.7954(7)
_cell_length_b                   12.2314(6)
_cell_length_c                   23.9124(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.032(2)
_cell_angle_gamma                90
_cell_volume                     4034.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9748
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.029
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.654
_exptl_transmission_factor_min   0.568
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            106855
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.454
_diffrn_reflns_theta_min         1.476
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7474
_reflns_number_total             8305
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -1.700
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C13(H13), C7(H7), C14(H14), C19(H19), C5(H5), C9(H9), C3(H3),
 C28(H28), C10(H10), C4(H4), C21(H21), C6(H6)
1.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C34(H34A,H34B,
 H34C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C23(H23A,H23B,H23C), C36(H36A,
 H36B,H36C), C27(H27A,H27B,H27C), C18(H18A,H18B,H18C), C35(H35A,H35B,H35C),
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.44717(2) 0.33899(2) 0.53448(2) 0.02565(9) Uani 1 1 d . . . . .
Se1 Se 0.37307(2) 0.49036(2) 0.36791(2) 0.01664(10) Uani 1 1 d . . . . .
Ge1 Ge 0.28547(2) 0.33679(2) 0.36696(2) 0.01285(10) Uani 1 1 d . . . . .
Cu1 Cu 0.44819(3) 0.48205(3) 0.45599(2) 0.02167(12) Uani 1 1 d . . . . .
Si1 Si 0.11724(6) 0.21181(7) 0.29899(3) 0.01611(18) Uani 1 1 d . . . . .
Si2 Si 0.23280(6) 0.39430(7) 0.24442(3) 0.01547(18) Uani 1 1 d . . . . .
N1 N 0.20707(18) 0.33051(19) 0.43363(10) 0.0129(5) Uani 1 1 d . . . . .
N2 N 0.35443(18) 0.2031(2) 0.38300(10) 0.0155(5) Uani 1 1 d . . . . .
N3 N 0.21166(19) 0.3087(2) 0.30381(10) 0.0155(5) Uani 1 1 d . . . . .
C1 C 0.2580(2) 0.1463(2) 0.46535(13) 0.0168(6) Uani 1 1 d . . . . .
C8 C 0.2039(2) 0.2418(2) 0.47121(12) 0.0157(6) Uani 1 1 d . . . . .
C12 C 0.3250(2) 0.1260(3) 0.42349(12) 0.0164(6) Uani 1 1 d . . . . .
C25 C 0.1358(2) 0.5236(2) 0.43394(12) 0.0166(6) Uani 1 1 d . . . . .
C30 C 0.0449(2) 0.6533(2) 0.37943(13) 0.0186(7) Uani 1 1 d . . . . .
H30 H -0.0038 0.6680 0.3523 0.022 Uiso 1 1 calc R U . . .
C37 C 0.0037(2) 0.2718(3) 0.26792(13) 0.0209(7) Uani 1 1 d . . . . .
H37A H -0.0477 0.2722 0.2962 0.031 Uiso 1 1 calc R U . . .
H37B H -0.0168 0.2275 0.2359 0.031 Uiso 1 1 calc R U . . .
H37C H 0.0166 0.3468 0.2556 0.031 Uiso 1 1 calc R U . . .
C38 C 0.0786(3) 0.1546(3) 0.36796(14) 0.0225(7) Uani 1 1 d . . . . .
H38A H 0.1328 0.1147 0.3849 0.034 Uiso 1 1 calc R U . . .
H38B H 0.0239 0.1046 0.3624 0.034 Uiso 1 1 calc R U . . .
H38C H 0.0588 0.2144 0.3927 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2406(2) 0.0588(3) 0.50780(12) 0.0172(6) Uani 1 1 d . . . . .
C15 C 0.4270(2) 0.1555(2) 0.35198(14) 0.0193(7) Uani 1 1 d . . . . .
C11 C 0.1503(2) 0.4110(3) 0.45561(13) 0.0184(6) Uani 1 1 d . . . . .
C16 C 0.4891(2) 0.2077(2) 0.30895(13) 0.0181(6) Uani 1 1 d . . . . .
C31 C 0.0624(2) 0.5456(3) 0.39488(12) 0.0190(6) Uani 1 1 d . . . . .
C13 C 0.3796(2) 0.0301(3) 0.41471(14) 0.0218(7) Uani 1 1 d . . . . .
H13 H 0.3745 -0.0357 0.4356 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5684(2) 0.2719(3) 0.32606(14) 0.0211(7) Uani 1 1 d . . . . .
C7 C 0.1497(2) 0.0099(3) 0.51173(14) 0.0227(7) Uani 1 1 d . . . . .
H7 H 0.0985 0.0335 0.4880 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1856(2) 0.6104(3) 0.45977(13) 0.0199(7) Uani 1 1 d . . . . .
C29 C 0.0964(2) 0.7405(3) 0.40247(13) 0.0206(6) Uani 1 1 d . . . . .
C17 C 0.4795(2) 0.1780(3) 0.25225(14) 0.0213(7) Uani 1 1 d . . . . .
C39 C 0.1492(2) 0.0870(3) 0.25758(14) 0.0224(7) Uani 1 1 d . . . . .
H39A H 0.1670 0.1084 0.2195 0.034 Uiso 1 1 calc R U . . .
H39B H 0.0932 0.0377 0.2563 0.034 Uiso 1 1 calc R U . . .
H39C H 0.2040 0.0496 0.2753 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4412(2) 0.0481(3) 0.37072(14) 0.0241(7) Uani 1 1 d . . . . .
H14 H 0.4858 -0.0031 0.3556 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5479(3) 0.2157(3) 0.21374(14) 0.0245(7) Uani 1 1 d . . . . .
H19 H 0.5395 0.1986 0.1753 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2066(3) -0.1059(3) 0.58567(14) 0.0271(8) Uani 1 1 d . . . . .
H5 H 0.1951 -0.1623 0.6122 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1423(2) 0.2700(3) 0.51581(13) 0.0221(7) Uani 1 1 d . . . . .
H9 H 0.1266 0.2251 0.5469 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3626(2) 0.4235(3) 0.22834(13) 0.0208(7) Uani 1 1 d . . . . .
H34A H 0.4042 0.3771 0.2516 0.031 Uiso 1 1 calc R U . . .
H34B H 0.3766 0.5006 0.2362 0.031 Uiso 1 1 calc R U . . .
H34C H 0.3752 0.4083 0.1888 0.031 Uiso 1 1 calc R U . . .
C32 C 0.0010(3) 0.4548(3) 0.37220(14) 0.0255(7) Uani 1 1 d . . . . .
H32A H 0.0422 0.4023 0.3524 0.038 Uiso 1 1 calc R U . . .
H32B H -0.0471 0.4850 0.3463 0.038 Uiso 1 1 calc R U . . .
H32C H -0.0322 0.4179 0.4031 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3144(3) 0.0246(3) 0.54387(14) 0.0227(7) Uani 1 1 d . . . . .
H3 H 0.3767 0.0572 0.5416 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1661(2) 0.7162(3) 0.44278(14) 0.0225(7) Uani 1 1 d . . . . .
H28 H 0.2015 0.7746 0.4592 0.027 Uiso 1 1 calc R U . . .
C33 C 0.0763(3) 0.8561(3) 0.38543(15) 0.0269(8) Uani 1 1 d . . . . .
H33A H 0.0208 0.8841 0.4066 0.040 Uiso 1 1 calc R U . . .
H33B H 0.0616 0.8585 0.3454 0.040 Uiso 1 1 calc R U . . .
H33C H 0.1334 0.9013 0.3932 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1089(3) 0.3744(3) 0.50612(14) 0.0256(7) Uani 1 1 d . . . . .
H10 H 0.0658 0.4146 0.5293 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5852(3) 0.3041(3) 0.38633(15) 0.0258(7) Uani 1 1 d . . . . .
H23A H 0.6538 0.2941 0.3957 0.039 Uiso 1 1 calc R U . . .
H23B H 0.5454 0.2580 0.4108 0.039 Uiso 1 1 calc R U . . .
H23C H 0.5673 0.3809 0.3916 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2970(3) -0.0563(3) 0.58265(15) 0.0282(8) Uani 1 1 d . . . . .
H4 H 0.3471 -0.0783 0.6075 0.034 Uiso 1 1 calc R U . . .
C36 C 0.1879(3) 0.3252(3) 0.17910(14) 0.0258(7) Uani 1 1 d . . . . .
H36A H 0.2281 0.2609 0.1713 0.039 Uiso 1 1 calc R U . . .
H36B H 0.1917 0.3763 0.1476 0.039 Uiso 1 1 calc R U . . .
H36C H 0.1204 0.3023 0.1844 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6360(2) 0.3050(3) 0.28605(16) 0.0254(7) Uani 1 1 d . . . . .
H21 H 0.6898 0.3479 0.2975 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1338(3) -0.0731(3) 0.55016(14) 0.0271(8) Uani 1 1 d . . . . .
H6 H 0.0721 -0.1075 0.5520 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6269(3) 0.2769(3) 0.22969(15) 0.0265(7) Uani 1 1 d . . . . .
C27 C 0.2563(3) 0.5919(3) 0.50735(15) 0.0298(8) Uani 1 1 d . . . . .
H27A H 0.3119 0.6410 0.5030 0.045 Uiso 1 1 calc R U . . .
H27B H 0.2787 0.5159 0.5067 0.045 Uiso 1 1 calc R U . . .
H27C H 0.2241 0.6069 0.5430 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3974(3) 0.1063(3) 0.23273(15) 0.0289(8) Uani 1 1 d . . . . .
H18A H 0.4026 0.0343 0.2505 0.043 Uiso 1 1 calc R U . . .
H18B H 0.4006 0.0980 0.1920 0.043 Uiso 1 1 calc R U . . .
H18C H 0.3354 0.1399 0.2430 0.043 Uiso 1 1 calc R U . . .
C35 C 0.1676(3) 0.5271(3) 0.25315(15) 0.0247(7) Uani 1 1 d . . . . .
H35A H 0.0979 0.5134 0.2565 0.037 Uiso 1 1 calc R U . . .
H35B H 0.1799 0.5737 0.2206 0.037 Uiso 1 1 calc R U . . .
H35C H 0.1910 0.5639 0.2870 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7030(3) 0.3108(3) 0.18778(19) 0.0402(10) Uani 1 1 d . . . . .
H24A H 0.7065 0.2564 0.1578 0.060 Uiso 1 1 calc R U . . .
H24B H 0.7661 0.3161 0.2064 0.060 Uiso 1 1 calc R U . . .
H24C H 0.6858 0.3821 0.1719 0.060 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
I1 Cu1 2.5660(5) . ?
I1 Cu1 2.6318(5) 3_666 ?
Se1 Ge1 2.2336(4) . ?
Se1 Cu1 2.3491(5) . ?
Ge1 N1 1.928(2) . ?
Ge1 N2 1.931(3) . ?
Ge1 N3 1.853(3) . ?
Cu1 I1 2.6318(5) 3_666 ?
Cu1 Cu1 2.5811(8) 3_666 ?
Si1 N3 1.765(3) . ?
Si1 C37 1.882(3) . ?
Si1 C38 1.870(3) . ?
Si1 C39 1.872(3) . ?
Si2 N3 1.789(3) . ?
Si2 C34 1.866(3) . ?
Si2 C36 1.881(3) . ?
Si2 C35 1.868(3) . ?
N1 C8 1.409(4) . ?
N1 C11 1.363(4) . ?
N2 C12 1.411(4) . ?
N2 C15 1.375(4) . ?
C1 C8 1.393(4) . ?
C1 C12 1.386(4) . ?
C1 C2 1.495(4) . ?
C8 C9 1.407(4) . ?
C12 C13 1.410(4) . ?
C25 C11 1.485(4) . ?
C25 C31 1.403(4) . ?
C25 C26 1.407(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(4) . ?
C30 C29 1.395(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C2 C7 1.392(5) . ?
C2 C3 1.398(5) . ?
C15 C16 1.484(4) . ?
C15 C14 1.402(5) . ?
C11 C10 1.409(4) . ?
C16 C22 1.407(5) . ?
C16 C17 1.410(5) . ?
C31 C32 1.498(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(5) . ?
C22 C23 1.512(5) . ?
C22 C21 1.396(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(5) . ?
C26 C28 1.383(5) . ?
C26 C27 1.515(5) . ?
C29 C28 1.393(5) . ?
C29 C33 1.496(5) . ?
C17 C19 1.396(4) . ?
C17 C18 1.507(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C14 H14 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.377(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(5) . ?
C5 C6 1.375(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C28 H28 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C10 H10 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C4 H4 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C20 1.396(5) . ?
C6 H6 0.9500 . ?
C20 C24 1.510(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
Cu1 I1 Cu1 59.532(16) . 3_666 ?
Ge1 Se1 Cu1 102.188(17) . . ?
N1 Ge1 Se1 109.19(7) . . ?
N1 Ge1 N2 94.50(10) . . ?
N2 Ge1 Se1 116.35(8) . . ?
N3 Ge1 Se1 117.47(8) . . ?
N3 Ge1 N1 110.98(11) . . ?
N3 Ge1 N2 105.98(11) . . ?
I1 Cu1 I1 120.467(16) . 3_666 ?
I1 Cu1 Cu1 61.503(17) . 3_666 ?
Se1 Cu1 I1 106.461(17) . 3_666 ?
Se1 Cu1 I1 133.05(2) . . ?
Se1 Cu1 Cu1 165.37(3) . 3_666 ?
Cu1 Cu1 I1 58.963(17) 3_666 3_666 ?
N3 Si1 C37 112.22(14) . . ?
N3 Si1 C38 113.87(14) . . ?
N3 Si1 C39 114.10(13) . . ?
C38 Si1 C37 104.86(15) . . ?
C38 Si1 C39 103.22(15) . . ?
C39 Si1 C37 107.75(15) . . ?
N3 Si2 C34 115.64(14) . . ?
N3 Si2 C36 110.03(14) . . ?
N3 Si2 C35 109.98(13) . . ?
C34 Si2 C36 103.34(15) . . ?
C34 Si2 C35 108.55(15) . . ?
C35 Si2 C36 108.98(17) . . ?
C8 N1 Ge1 125.13(19) . . ?
C11 N1 Ge1 127.8(2) . . ?
C11 N1 C8 107.0(2) . . ?
C12 N2 Ge1 124.1(2) . . ?
C15 N2 Ge1 127.6(2) . . ?
C15 N2 C12 107.3(2) . . ?
Si1 N3 Ge1 125.66(14) . . ?
Si1 N3 Si2 117.52(14) . . ?
Si2 N3 Ge1 116.66(14) . . ?
C8 C1 C2 116.5(3) . . ?
C12 C1 C8 125.5(3) . . ?
C12 C1 C2 118.0(3) . . ?
C1 C8 N1 124.4(3) . . ?
C1 C8 C9 127.2(3) . . ?
C9 C8 N1 108.3(3) . . ?
C1 C12 N2 124.6(3) . . ?
C1 C12 C13 127.8(3) . . ?
C13 C12 N2 107.5(3) . . ?
C31 C25 C11 120.5(3) . . ?
C31 C25 C26 120.0(3) . . ?
C26 C25 C11 118.7(3) . . ?
C31 C30 H30 118.9 . . ?
C31 C30 C29 122.1(3) . . ?
C29 C30 H30 118.9 . . ?
Si1 C37 H37A 109.5 . . ?
Si1 C37 H37B 109.5 . . ?
Si1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si1 C38 H38A 109.5 . . ?
Si1 C38 H38B 109.5 . . ?
Si1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 C2 C1 119.9(3) . . ?
C7 C2 C3 119.1(3) . . ?
C3 C2 C1 121.0(3) . . ?
N2 C15 C16 127.8(3) . . ?
N2 C15 C14 109.0(3) . . ?
C14 C15 C16 122.9(3) . . ?
N1 C11 C25 127.8(3) . . ?
N1 C11 C10 109.6(3) . . ?
C10 C11 C25 122.6(3) . . ?
C22 C16 C15 119.2(3) . . ?
C22 C16 C17 119.7(3) . . ?
C17 C16 C15 120.1(3) . . ?
C25 C31 C32 120.5(3) . . ?
C30 C31 C25 119.0(3) . . ?
C30 C31 C32 120.5(3) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 C12 108.2(3) . . ?
C14 C13 H13 125.9 . . ?
C16 C22 C23 122.8(3) . . ?
C21 C22 C16 118.8(3) . . ?
C21 C22 C23 118.4(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C25 C26 C27 122.1(3) . . ?
C28 C26 C25 118.8(3) . . ?
C28 C26 C27 119.0(3) . . ?
C30 C29 C33 121.4(3) . . ?
C28 C29 C30 117.5(3) . . ?
C28 C29 C33 121.1(3) . . ?
C16 C17 C18 121.2(3) . . ?
C19 C17 C16 119.1(3) . . ?
C19 C17 C18 119.7(3) . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C15 C14 H14 126.0 . . ?
C13 C14 C15 108.0(3) . . ?
C13 C14 H14 126.0 . . ?
C17 C19 H19 118.9 . . ?
C20 C19 C17 122.1(3) . . ?
C20 C19 H19 118.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 C8 107.5(3) . . ?
C10 C9 H9 126.2 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C26 C28 C29 122.5(3) . . ?
C26 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C10 H10 126.2 . . ?
C9 C10 C11 107.6(3) . . ?
C9 C10 H10 126.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 C21 H21 119.0 . . ?
C20 C21 C22 122.1(3) . . ?
C20 C21 H21 119.0 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 C24 121.1(3) . . ?
C21 C20 C24 120.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PM190_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2116998'
loop_
_audit_author_name
_audit_author_address
'Pritam Mahawar'
;Indian Institute of Technology, Delhi
India
;
_audit_update_record             
;
2021-10-21 deposited with the CCDC.	2022-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        DPMGe(Se)Ph
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H36 Ge N2 Se'
_chemical_formula_sum            'C39 H36 Ge N2 Se'
_chemical_formula_weight         684.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   8.0415(3)
_cell_length_b                   21.2170(8)
_cell_length_c                   19.7259(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.6170(10)
_cell_angle_gamma                90
_cell_volume                     3318.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9779
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.22

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.049
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(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            171357
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.187
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8248
_reflns_number_gt                7011
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0362P)²+0.8698P] 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         8235
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_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 0.87581(2) 0.53799(2) 0.79191(2) 0.03291(5) Uani 1 1 d . . . . .
Se1 Se 1.14639(2) 0.51727(2) 0.80251(2) 0.05112(6) Uani 1 1 d . . . . .
N2 N 0.72505(17) 0.47843(6) 0.73738(7) 0.0368(3) Uani 1 1 d . . . . .
N1 N 0.79100(17) 0.60800(6) 0.73267(6) 0.0380(3) Uani 1 1 d . . . . .
C34 C 0.7695(2) 0.55093(7) 0.87177(8) 0.0362(3) Uani 1 1 d . . . . .
C39 C 0.8687(2) 0.55214(8) 0.93627(9) 0.0458(4) Uani 1 1 d . . . . .
H39 H 0.9852 0.5482 0.9405 0.055 Uiso 1 1 calc R U . . .
C20 C 0.8343(2) 0.36634(7) 0.86307(9) 0.0440(4) Uani 1 1 d . . . . .
C6 C 0.6571(2) 0.60613(7) 0.67695(8) 0.0434(4) Uani 1 1 d . . . . .
C4 C 0.7206(2) 0.41549(7) 0.74901(8) 0.0403(3) Uani 1 1 d . . . . .
C1 C 0.5883(2) 0.49307(7) 0.68610(8) 0.0396(3) Uani 1 1 d . . . . .
C5 C 0.5597(2) 0.55295(8) 0.65672(8) 0.0408(3) Uani 1 1 d . . . . .
C35 C 0.5963(2) 0.55787(9) 0.86629(10) 0.0489(4) Uani 1 1 d . . . . .
H35 H 0.5283 0.5569 0.8233 0.059 Uiso 1 1 calc R U . . .
C10 C 0.9699(2) 0.69268(7) 0.79895(8) 0.0402(3) Uani 1 1 d . . . . .
C24 C 0.9974(2) 0.36093(7) 0.76970(9) 0.0443(4) Uani 1 1 d . . . . .
C9 C 0.8432(2) 0.66874(8) 0.74101(9) 0.0455(4) Uani 1 1 d . . . . .
C38 C 0.7949(3) 0.55918(10) 0.99472(10) 0.0594(5) Uani 1 1 d . . . . .
H38 H 0.8616 0.5591 1.0380 0.071 Uiso 1 1 calc R U . . .
C21 C 0.9625(3) 0.33335(8) 0.90395(9) 0.0498(4) Uani 1 1 d . . . . .
H21 H 0.9514 0.3240 0.9490 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9119(2) 0.71781(7) 0.85634(9) 0.0417(4) Uani 1 1 d . . . . .
C2 C 0.4988(2) 0.43679(8) 0.66762(10) 0.0513(4) Uani 1 1 d . . . . .
H2 H 0.4018 0.4328 0.6348 0.062 Uiso 1 1 calc R U . . .
C28 C 0.4121(2) 0.56064(8) 0.60067(8) 0.0475(4) Uani 1 1 d . . . . .
C15 C 1.1410(2) 0.69594(8) 0.79403(10) 0.0513(4) Uani 1 1 d . . . . .
C19 C 0.8540(2) 0.38111(7) 0.79543(8) 0.0405(3) Uani 1 1 d . . . . .
C23 C 1.1213(2) 0.32781(8) 0.81287(9) 0.0497(4) Uani 1 1 d . . . . .
H23 H 1.2172 0.3147 0.7962 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5803(3) 0.38912(8) 0.70657(10) 0.0539(5) Uani 1 1 d . . . . .
H3 H 0.5485 0.3469 0.7052 0.065 Uiso 1 1 calc R U . . .
C22 C 1.1059(3) 0.31386(8) 0.88011(9) 0.0508(4) Uani 1 1 d . . . . .
C37 C 0.6238(3) 0.56617(10) 0.98829(11) 0.0636(5) Uani 1 1 d . . . . .
H37 H 0.5747 0.5709 1.0275 0.076 Uiso 1 1 calc R U . . .
C12 C 1.0282(2) 0.74347(9) 0.90888(9) 0.0501(4) Uani 1 1 d . . . . .
H12 H 0.9901 0.7602 0.9471 0.060 Uiso 1 1 calc R U . . .
C25 C 1.0211(3) 0.37571(10) 0.69708(9) 0.0587(5) Uani 1 1 d . . . . .
H25A H 0.9195 0.3658 0.6659 0.088 Uiso 1 1 calc R U . . .
H25B H 1.1125 0.3510 0.6856 0.088 Uiso 1 1 calc R U . . .
H25C H 1.0463 0.4197 0.6935 0.088 Uiso 1 1 calc R U . . .
C26 C 0.6797(3) 0.38563(10) 0.89174(11) 0.0624(5) Uani 1 1 d . . . . .
H26A H 0.6974 0.3777 0.9403 0.094 Uiso 1 1 calc R U . . .
H26B H 0.5844 0.3617 0.8697 0.094 Uiso 1 1 calc R U . . .
H26C H 0.6587 0.4297 0.8834 0.094 Uiso 1 1 calc R U . . .
C7 C 0.6329(3) 0.66790(9) 0.65118(10) 0.0606(5) Uani 1 1 d . . . . .
H7 H 0.5529 0.6805 0.6140 0.073 Uiso 1 1 calc R U . . .
C13 C 1.1984(3) 0.74506(10) 0.90630(11) 0.0586(5) Uani 1 1 d . . . . .
C14 C 1.2512(2) 0.72133(10) 0.84818(12) 0.0608(5) Uani 1 1 d . . . . .
H14 H 1.3655 0.7225 0.8455 0.073 Uiso 1 1 calc R U . . .
C36 C 0.5242(3) 0.56628(10) 0.92472(11) 0.0614(5) Uani 1 1 d . . . . .
H36 H 0.4083 0.5720 0.9208 0.074 Uiso 1 1 calc R U . . .
C33 C 0.2509(3) 0.55219(10) 0.61374(10) 0.0580(5) Uani 1 1 d . . . . .
H33 H 0.2343 0.5402 0.6575 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7273(2) 0.71938(10) 0.86142(12) 0.0603(5) Uani 1 1 d . . . . .
H17A H 0.6641 0.7343 0.8189 0.090 Uiso 1 1 calc R U . . .
H17B H 0.7099 0.7471 0.8981 0.090 Uiso 1 1 calc R U . . .
H17C H 0.6902 0.6777 0.8706 0.090 Uiso 1 1 calc R U . . .
C16 C 1.2051(3) 0.67224(11) 0.73111(13) 0.0807(8) Uani 1 1 d . . . . .
H16A H 1.3190 0.6863 0.7322 0.121 Uiso 1 1 calc R U . . .
H16B H 1.1351 0.6883 0.6906 0.121 Uiso 1 1 calc R U . . .
H16C H 1.2020 0.6270 0.7304 0.121 Uiso 1 1 calc R U . . .
C8 C 0.7478(3) 0.70597(9) 0.69033(11) 0.0659(6) Uani 1 1 d . . . . .
H8 H 0.7604 0.7491 0.6844 0.079 Uiso 1 1 calc R U . . .
C29 C 0.4348(3) 0.57801(11) 0.53462(10) 0.0653(6) Uani 1 1 d . . . . .
H29 H 0.5429 0.5840 0.5249 0.078 Uiso 1 1 calc R U . . .
C27 C 1.2445(3) 0.27892(11) 0.92646(12) 0.0708(6) Uani 1 1 d . . . . .
H27A H 1.2858 0.3044 0.9659 0.106 Uiso 1 1 calc R U . . .
H27B H 1.3349 0.2700 0.9017 0.106 Uiso 1 1 calc R U . . .
H27C H 1.2007 0.2401 0.9412 0.106 Uiso 1 1 calc R U . . .
C32 C 0.1124(3) 0.56137(14) 0.56222(14) 0.0811(7) Uani 1 1 d . . . . .
H32 H 0.0037 0.5558 0.5714 0.097 Uiso 1 1 calc R U . . .
C31 C 0.1375(4) 0.57884(13) 0.49745(13) 0.0870(8) Uani 1 1 d . . . . .
H31 H 0.0451 0.5855 0.4630 0.104 Uiso 1 1 calc R U . . .
C30 C 0.2953(4) 0.58634(14) 0.48347(11) 0.0834(8) Uani 1 1 d . . . . .
H30 H 0.3106 0.5972 0.4392 0.100 Uiso 1 1 calc R U . . .
C18 C 1.3225(4) 0.77231(16) 0.96496(15) 0.0990(9) Uani 1 1 d . . . . .
H18A H 1.2847 0.8132 0.9765 0.149 Uiso 1 1 calc R U . . .
H18B H 1.4313 0.7759 0.9514 0.149 Uiso 1 1 calc R U . . .
H18C H 1.3303 0.7451 1.0042 0.149 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 C34 1.9334(15) . ?
Ge1 N1 1.9418(12) . ?
Ge1 N2 1.9463(13) . ?
Ge1 Se1 2.1953(3) . ?
N2 C4 1.3563(19) . ?
N2 C1 1.399(2) . ?
N1 C9 1.357(2) . ?
N1 C6 1.405(2) . ?
C34 C39 1.384(2) . ?
C34 C35 1.387(2) . ?
C39 C38 1.390(3) . ?
C39 H39 0.9300 . ?
C20 C21 1.388(3) . ?
C20 C19 1.405(2) . ?
C20 C26 1.506(3) . ?
C6 C5 1.393(2) . ?
C6 C7 1.407(2) . ?
C4 C3 1.404(2) . ?
C4 C19 1.481(2) . ?
C1 C5 1.399(2) . ?
C1 C2 1.411(2) . ?
C5 C28 1.490(2) . ?
C35 C36 1.386(3) . ?
C35 H35 0.9300 . ?
C10 C15 1.396(2) . ?
C10 C11 1.400(2) . ?
C10 C9 1.488(2) . ?
C24 C23 1.389(2) . ?
C24 C19 1.402(2) . ?
C24 C25 1.509(2) . ?
C9 C8 1.398(2) . ?
C38 C37 1.369(3) . ?
C38 H38 0.9300 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9300 . ?
C11 C12 1.386(2) . ?
C11 C17 1.505(2) . ?
C2 C3 1.369(3) . ?
C2 H2 0.9300 . ?
C28 C33 1.375(3) . ?
C28 C29 1.395(3) . ?
C15 C14 1.379(3) . ?
C15 C16 1.508(3) . ?
C23 C22 1.385(3) . ?
C23 H23 0.9300 . ?
C3 H3 0.9300 . ?
C22 C27 1.512(3) . ?
C37 C36 1.371(3) . ?
C37 H37 0.9300 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C7 C8 1.365(3) . ?
C7 H7 0.9300 . ?
C13 C14 1.382(3) . ?
C13 C18 1.511(3) . ?
C14 H14 0.9300 . ?
C36 H36 0.9300 . ?
C33 C32 1.390(3) . ?
C33 H33 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 H8 0.9300 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C32 C31 1.377(4) . ?
C32 H32 0.9300 . ?
C31 C30 1.352(4) . ?
C31 H31 0.9300 . ?
C30 H30 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
C34 Ge1 N1 102.89(6) . . ?
C34 Ge1 N2 102.89(6) . . ?
N1 Ge1 N2 92.31(5) . . ?
C34 Ge1 Se1 121.13(5) . . ?
N1 Ge1 Se1 116.96(4) . . ?
N2 Ge1 Se1 116.01(4) . . ?
C4 N2 C1 107.53(13) . . ?
C4 N2 Ge1 125.27(11) . . ?
C1 N2 Ge1 126.67(10) . . ?
C9 N1 C6 107.62(13) . . ?
C9 N1 Ge1 125.67(11) . . ?
C6 N1 Ge1 126.55(10) . . ?
C39 C34 C35 119.12(16) . . ?
C39 C34 Ge1 119.08(13) . . ?
C35 C34 Ge1 121.78(12) . . ?
C34 C39 C38 120.27(18) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C21 C20 C19 118.24(17) . . ?
C21 C20 C26 119.94(16) . . ?
C19 C20 C26 121.82(17) . . ?
C5 C6 N1 124.57(14) . . ?
C5 C6 C7 127.88(16) . . ?
N1 C6 C7 107.32(15) . . ?
N2 C4 C3 109.44(14) . . ?
N2 C4 C19 123.55(14) . . ?
C3 C4 C19 126.82(15) . . ?
N2 C1 C5 123.78(15) . . ?
N2 C1 C2 107.72(14) . . ?
C5 C1 C2 128.32(16) . . ?
C6 C5 C1 124.83(15) . . ?
C6 C5 C28 117.63(15) . . ?
C1 C5 C28 117.53(15) . . ?
C36 C35 C34 120.22(18) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C15 C10 C11 120.15(16) . . ?
C15 C10 C9 121.31(16) . . ?
C11 C10 C9 118.24(16) . . ?
C23 C24 C19 118.81(16) . . ?
C23 C24 C25 119.71(17) . . ?
C19 C24 C25 121.46(16) . . ?
N1 C9 C8 109.17(16) . . ?
N1 C9 C10 125.14(14) . . ?
C8 C9 C10 125.44(15) . . ?
C37 C38 C39 119.77(18) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C22 C21 C20 122.38(17) . . ?
C22 C21 H21 118.8 . . ?
C20 C21 H21 118.8 . . ?
C12 C11 C10 118.70(16) . . ?
C12 C11 C17 119.40(17) . . ?
C10 C11 C17 121.87(16) . . ?
C3 C2 C1 107.73(15) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C33 C28 C29 118.94(18) . . ?
C33 C28 C5 120.40(16) . . ?
C29 C28 C5 120.64(19) . . ?
C14 C15 C10 118.60(17) . . ?
C14 C15 C16 120.26(19) . . ?
C10 C15 C16 121.13(19) . . ?
C24 C19 C20 120.39(15) . . ?
C24 C19 C4 118.76(15) . . ?
C20 C19 C4 120.79(16) . . ?
C22 C23 C24 121.69(18) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C2 C3 C4 107.57(15) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C21 C22 C23 118.45(17) . . ?
C21 C22 C27 120.95(18) . . ?
C23 C22 C27 120.6(2) . . ?
C38 C37 C36 120.66(18) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C13 C12 C11 122.12(18) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C8 C7 C6 107.89(16) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C12 C13 C14 117.77(18) . . ?
C12 C13 C18 120.9(2) . . ?
C14 C13 C18 121.3(2) . . ?
C15 C14 C13 122.56(18) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C37 C36 C35 119.93(19) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C28 C33 C32 120.7(2) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C7 C8 C9 107.98(16) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C30 C31 C32 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.042


