# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_sur78m
_database_code_depnum_ccdc_archive 'CCDC 1843022'
loop_
_audit_author_name
_audit_author_address
'Soumen Sinhababu'
;IIT Delhi
India
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 Cd Ge2 I2 N4'
_chemical_formula_sum            'C36 H59 Cd Ge2 I2 N4'
_chemical_formula_weight         1060.31

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'
N N 0.0061 0.0033 '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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_hall  '-P 2ac 2ab'

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

_cell_length_a                   17.8395(18)
_cell_length_b                   19.3485(19)
_cell_length_c                   24.563(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8478.5(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4176.0
_exptl_absorpt_coefficient_mu    3.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42740
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7462
_reflns_number_gt                5602
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0827P)²+23.0906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7462
_refine_ls_number_parameters     412
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1411
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.036
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.55482(5) 0.32895(4) 0.74291(3) 0.0426(2) Uani 1 1 d . . .
Ge2 Ge 0.65390(5) 0.35418(4) 0.56660(3) 0.0414(2) Uani 1 1 d . . .
Cd1 Cd 0.56835(3) 0.29263(3) 0.64054(2) 0.04108(17) Uani 1 1 d . . .
I1 I 0.58273(3) 0.14735(3) 0.63756(3) 0.05570(19) Uani 1 1 d . . .
I2 I 0.41466(3) 0.31842(3) 0.61248(3) 0.0618(2) Uani 1 1 d . . .
N1 N 0.6406(4) 0.3400(4) 0.7888(3) 0.0616(19) Uani 1 1 d U . .
N2 N 0.5395(3) 0.4245(3) 0.7621(2) 0.0364(13) Uani 1 1 d . . .
N3 N 0.7364(4) 0.3086(3) 0.5321(3) 0.0513(17) Uani 1 1 d . . .
N4 N 0.7309(3) 0.4211(3) 0.5832(2) 0.0396(14) Uani 1 1 d . . .
C1 C 0.6478(6) 0.4016(5) 0.8137(4) 0.0727(19) Uani 1 1 d . . .
C2 C 0.7083(5) 0.4170(5) 0.8471(3) 0.056(2) Uani 1 1 d . . .
H2 H 0.7445 0.3824 0.8485 0.067 Uiso 1 1 calc R . .
C3 C 0.7248(5) 0.4736(5) 0.8783(3) 0.056(2) Uani 1 1 d . . .
H3 H 0.7703 0.4714 0.8967 0.067 Uiso 1 1 calc R . .
C4 C 0.6846(6) 0.5330(5) 0.8865(3) 0.061(2) Uani 1 1 d . . .
H4 H 0.7054 0.5655 0.9100 0.073 Uiso 1 1 calc R . .
C5 C 0.6162(5) 0.5494(4) 0.8635(3) 0.056(2) Uani 1 1 d . . .
H5 H 0.5952 0.5908 0.8752 0.067 Uiso 1 1 calc R . .
C6 C 0.5742(4) 0.5130(4) 0.8254(3) 0.0427(18) Uani 1 1 d . . .
H6 H 0.5302 0.5350 0.8148 0.051 Uiso 1 1 calc R . .
C7 C 0.5867(4) 0.4489(4) 0.8003(3) 0.0367(16) Uani 1 1 d . . .
C8 C 0.6735(4) 0.2723(5) 0.8139(4) 0.0727(19) Uani 1 1 d DU . .
H8A H 0.6839 0.2784 0.8523 0.087 Uiso 1 1 calc R . .
H8B H 0.6387 0.2341 0.8095 0.087 Uiso 1 1 calc R . .
C9 C 0.4713(4) 0.4606(4) 0.7466(3) 0.0425(17) Uani 1 1 d . . .
H9A H 0.4479 0.4782 0.7795 0.051 Uiso 1 1 calc R . .
H9B H 0.4371 0.4273 0.7307 0.051 Uiso 1 1 calc R . .
C10 C 0.7464(7) 0.2585(10) 0.7821(6) 0.150(6) Uani 1 1 d DU . .
H10 H 0.7840 0.2936 0.7914 0.180 Uiso 1 1 calc R . .
C11 C 0.4803(4) 0.5207(4) 0.7068(3) 0.0438(18) Uani 1 1 d . . .
H11 H 0.5155 0.5539 0.7227 0.053 Uiso 1 1 calc R . .
C12 C 0.7737(10) 0.1862(6) 0.8010(7) 0.146(7) Uani 1 1 d . . .
H12A H 0.7546 0.1768 0.8367 0.218 Uiso 1 1 calc R . .
H12B H 0.8275 0.1855 0.8018 0.218 Uiso 1 1 calc R . .
H12C H 0.7560 0.1517 0.7760 0.218 Uiso 1 1 calc R . .
C13 C 0.7420(8) 0.2500(10) 0.7206(6) 0.141(6) Uani 1 1 d D . .
H13A H 0.7218 0.2053 0.7121 0.212 Uiso 1 1 calc R . .
H13B H 0.7912 0.2542 0.7053 0.212 Uiso 1 1 calc R . .
H13C H 0.7100 0.2852 0.7057 0.212 Uiso 1 1 calc R . .
C14 C 0.4039(5) 0.5567(5) 0.7005(4) 0.065(2) Uani 1 1 d . . .
H14A H 0.4097 0.5975 0.6787 0.097 Uiso 1 1 calc R . .
H14B H 0.3851 0.5692 0.7357 0.097 Uiso 1 1 calc R . .
H14C H 0.3692 0.5258 0.6831 0.097 Uiso 1 1 calc R . .
C15 C 0.5113(5) 0.4976(5) 0.6530(3) 0.056(2) Uani 1 1 d . . .
H15A H 0.5566 0.4719 0.6588 0.084 Uiso 1 1 calc R . .
H15B H 0.5219 0.5373 0.6308 0.084 Uiso 1 1 calc R . .
H15C H 0.4752 0.4689 0.6348 0.084 Uiso 1 1 calc R . .
C16 C 0.4763(7) 0.2845(5) 0.7897(4) 0.081(3) Uani 1 1 d . . .
H16 H 0.4296 0.3039 0.7753 0.097 Uiso 1 1 calc R . .
C17 C 0.4771(8) 0.3094(6) 0.8467(4) 0.092(4) Uani 1 1 d . . .
H17A H 0.4390 0.2858 0.8671 0.138 Uiso 1 1 calc R . .
H17B H 0.4676 0.3582 0.8473 0.138 Uiso 1 1 calc R . .
H17C H 0.5252 0.3002 0.8626 0.138 Uiso 1 1 calc R . .
C18 C 0.4667(8) 0.2105(6) 0.7808(6) 0.113(5) Uani 1 1 d . . .
H18A H 0.5072 0.1859 0.7978 0.169 Uiso 1 1 calc R . .
H18B H 0.4667 0.2011 0.7424 0.169 Uiso 1 1 calc R . .
H18C H 0.4200 0.1957 0.7963 0.169 Uiso 1 1 calc R . .
C19 C 0.7998(5) 0.3454(4) 0.5286(3) 0.0460(19) Uani 1 1 d . . .
C20 C 0.8603(5) 0.3251(4) 0.4957(3) 0.056(2) Uani 1 1 d . . .
H20 H 0.8498 0.2874 0.4735 0.067 Uiso 1 1 calc R . .
C21 C 0.9317(6) 0.3500(5) 0.4898(4) 0.069(3) Uani 1 1 d . . .
H21 H 0.9612 0.3260 0.4650 0.082 Uiso 1 1 calc R . .
C22 C 0.9663(6) 0.4043(5) 0.5147(4) 0.073(3) Uani 1 1 d . . .
H22 H 1.0168 0.4113 0.5068 0.088 Uiso 1 1 calc R . .
C23 C 0.9326(5) 0.4501(5) 0.5509(4) 0.058(2) Uani 1 1 d . . .
H23 H 0.9639 0.4843 0.5645 0.070 Uiso 1 1 calc R . .
C24 C 0.8603(4) 0.4523(4) 0.5694(3) 0.0470(19) Uani 1 1 d . . .
H24 H 0.8504 0.4901 0.5917 0.056 Uiso 1 1 calc R . .
C25 C 0.7983(4) 0.4091(4) 0.5614(3) 0.0380(16) Uani 1 1 d . . .
C26 C 0.7271(6) 0.2409(5) 0.5068(4) 0.072(3) Uani 1 1 d . . .
H26A H 0.7417 0.2449 0.4688 0.086 Uiso 1 1 calc R . .
H26B H 0.6742 0.2294 0.5075 0.086 Uiso 1 1 calc R . .
C27 C 0.7139(5) 0.4814(4) 0.6167(3) 0.0418(17) Uani 1 1 d . . .
H27A H 0.6645 0.4981 0.6069 0.050 Uiso 1 1 calc R . .
H27B H 0.7495 0.5176 0.6078 0.050 Uiso 1 1 calc R . .
C28 C 0.7696(13) 0.1816(5) 0.5312(5) 0.169(10) Uani 1 1 d D . .
H28 H 0.8154 0.1858 0.5093 0.203 Uiso 1 1 calc R . .
C29 C 0.7159(5) 0.4696(4) 0.6777(3) 0.0491(19) Uani 1 1 d . . .
H29 H 0.6751 0.4379 0.6875 0.059 Uiso 1 1 calc R . .
C30 C 0.7396(11) 0.1150(6) 0.5057(6) 0.170(9) Uani 1 1 d D . .
H30A H 0.7766 0.0792 0.5089 0.255 Uiso 1 1 calc R . .
H30B H 0.7286 0.1229 0.4679 0.255 Uiso 1 1 calc R . .
H30C H 0.6947 0.1012 0.5243 0.255 Uiso 1 1 calc R . .
C31 C 0.8033(9) 0.1832(7) 0.5829(8) 0.143(7) Uani 1 1 d D . .
H31A H 0.8212 0.2290 0.5904 0.214 Uiso 1 1 calc R . .
H31B H 0.8446 0.1513 0.5838 0.214 Uiso 1 1 calc R . .
H31C H 0.7671 0.1702 0.6100 0.214 Uiso 1 1 calc R . .
C32 C 0.7031(6) 0.5379(5) 0.7065(4) 0.072(3) Uani 1 1 d . . .
H32A H 0.7432 0.5692 0.6979 0.108 Uiso 1 1 calc R . .
H32B H 0.7016 0.5305 0.7451 0.108 Uiso 1 1 calc R . .
H32C H 0.6563 0.5574 0.6948 0.108 Uiso 1 1 calc R . .
C33 C 0.7900(5) 0.4378(6) 0.6962(4) 0.073(3) Uani 1 1 d . . .
H33A H 0.7947 0.3922 0.6812 0.109 Uiso 1 1 calc R . .
H33B H 0.7910 0.4352 0.7352 0.109 Uiso 1 1 calc R . .
H33C H 0.8308 0.4660 0.6837 0.109 Uiso 1 1 calc R . .
C34 C 0.5967(6) 0.3990(6) 0.5065(4) 0.078(3) Uani 1 1 d . . .
H34 H 0.5600 0.4299 0.5236 0.093 Uiso 1 1 calc R . .
C35 C 0.5517(8) 0.3439(7) 0.4752(5) 0.119(5) Uani 1 1 d . . .
H35A H 0.5135 0.3660 0.4539 0.179 Uiso 1 1 calc R . .
H35B H 0.5288 0.3127 0.5007 0.179 Uiso 1 1 calc R . .
H35C H 0.5848 0.3186 0.4517 0.179 Uiso 1 1 calc R . .
C36 C 0.6390(11) 0.4387(11) 0.4725(6) 0.188(10) Uani 1 1 d . . .
H36A H 0.6464 0.4148 0.4387 0.282 Uiso 1 1 calc R . .
H36B H 0.6867 0.4477 0.4891 0.282 Uiso 1 1 calc R . .
H36C H 0.6137 0.4817 0.4658 0.282 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.912(8) . ?
Ge1 N2 1.927(6) . ?
Ge1 C16 2.005(10) . ?
Ge1 Cd1 2.6221(10) . ?
Ge2 N3 1.913(7) . ?
Ge2 N4 1.930(6) . ?
Ge2 C34 1.994(9) . ?
Ge2 Cd1 2.6545(10) . ?
Cd1 I1 2.8236(8) . ?
Cd1 I2 2.8707(8) . ?
N1 C1 1.345(12) . ?
N1 C8 1.563(11) . ?
N2 C7 1.347(9) . ?
N2 C9 1.453(9) . ?
N3 C19 1.340(10) . ?
N3 C26 1.459(10) . ?
N4 C25 1.337(9) . ?
N4 C27 1.459(9) . ?
C1 C2 1.388(13) . ?
C1 C7 1.462(12) . ?
C2 C3 1.369(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(10) . ?
C6 H6 0.9300 . ?
C8 C10 1.5400(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.528(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C13 1.521(14) . ?
C10 C12 1.55(2) . ?
C10 H10 0.9800 . ?
C11 C15 1.500(11) . ?
C11 C14 1.539(11) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.459(13) . ?
C16 C17 1.481(14) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.404(11) . ?
C19 C25 1.472(10) . ?
C20 C21 1.369(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.401(10) . ?
C24 H24 0.9300 . ?
C26 C28 1.500(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C29 1.517(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C31 1.407(14) . ?
C28 C30 1.529(14) . ?
C28 H28 0.9800 . ?
C29 C32 1.517(11) . ?
C29 C33 1.527(12) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.362(17) . ?
C34 C35 1.539(15) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9608 . ?
C36 H36B 0.9608 . ?
C36 H36C 0.9608 . ?

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 N2 82.1(3) . . ?
N1 Ge1 C16 105.7(4) . . ?
N2 Ge1 C16 99.9(3) . . ?
N1 Ge1 Cd1 121.4(2) . . ?
N2 Ge1 Cd1 120.28(17) . . ?
C16 Ge1 Cd1 119.9(3) . . ?
N3 Ge2 N4 81.7(3) . . ?
N3 Ge2 C34 105.4(4) . . ?
N4 Ge2 C34 103.2(3) . . ?
N3 Ge2 Cd1 122.6(2) . . ?
N4 Ge2 Cd1 124.42(18) . . ?
C34 Ge2 Cd1 114.1(3) . . ?
Ge1 Cd1 Ge2 126.08(3) . . ?
Ge1 Cd1 I1 107.45(3) . . ?
Ge2 Cd1 I1 112.13(3) . . ?
Ge1 Cd1 I2 95.50(3) . . ?
Ge2 Cd1 I2 107.87(3) . . ?
I1 Cd1 I2 104.69(2) . . ?
C1 N1 C8 121.8(8) . . ?
C1 N1 Ge1 116.4(7) . . ?
C8 N1 Ge1 116.0(5) . . ?
C7 N2 C9 122.4(6) . . ?
C7 N2 Ge1 114.7(5) . . ?
C9 N2 Ge1 121.1(5) . . ?
C19 N3 C26 123.0(7) . . ?
C19 N3 Ge2 115.7(5) . . ?
C26 N3 Ge2 121.0(6) . . ?
C25 N4 C27 123.4(6) . . ?
C25 N4 Ge2 116.1(5) . . ?
C27 N4 Ge2 120.5(5) . . ?
N1 C1 C2 122.3(9) . . ?
N1 C1 C7 112.4(8) . . ?
C2 C1 C7 125.4(9) . . ?
C3 C2 C1 132.1(9) . . ?
C3 C2 H2 114.0 . . ?
C1 C2 H2 114.0 . . ?
C2 C3 C4 129.9(8) . . ?
C2 C3 H3 115.0 . . ?
C4 C3 H3 115.0 . . ?
C3 C4 C5 126.5(8) . . ?
C3 C4 H4 116.8 . . ?
C5 C4 H4 116.8 . . ?
C4 C5 C6 129.4(8) . . ?
C4 C5 H5 115.3 . . ?
C6 C5 H5 115.3 . . ?
C5 C6 C7 131.2(8) . . ?
C5 C6 H6 114.4 . . ?
C7 C6 H6 114.4 . . ?
N2 C7 C6 121.2(6) . . ?
N2 C7 C1 113.8(7) . . ?
C6 C7 C1 124.9(7) . . ?
C10 C8 N1 105.2(9) . . ?
C10 C8 H8A 110.7 . . ?
N1 C8 H8A 110.7 . . ?
C10 C8 H8B 110.7 . . ?
N1 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N2 C9 C11 116.4(6) . . ?
N2 C9 H9A 108.2 . . ?
C11 C9 H9A 108.2 . . ?
N2 C9 H9B 108.2 . . ?
C11 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C13 C10 C8 118.5(13) . . ?
C13 C10 C12 102.4(14) . . ?
C8 C10 C12 105.6(12) . . ?
C13 C10 H10 109.9 . . ?
C8 C10 H10 109.9 . . ?
C12 C10 H10 109.9 . . ?
C15 C11 C9 112.2(6) . . ?
C15 C11 C14 111.9(7) . . ?
C9 C11 C14 108.4(7) . . ?
C15 C11 H11 108.1 . . ?
C9 C11 H11 108.1 . . ?
C14 C11 H11 108.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 117.5(10) . . ?
C18 C16 Ge1 114.6(8) . . ?
C17 C16 Ge1 113.3(7) . . ?
C18 C16 H16 102.9 . . ?
C17 C16 H16 102.9 . . ?
Ge1 C16 H16 102.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 122.5(7) . . ?
N3 C19 C25 113.2(7) . . ?
C20 C19 C25 124.3(8) . . ?
C21 C20 C19 132.6(9) . . ?
C21 C20 H20 113.7 . . ?
C19 C20 H20 113.7 . . ?
C22 C21 C20 130.3(9) . . ?
C22 C21 H21 114.9 . . ?
C20 C21 H21 114.9 . . ?
C21 C22 C23 125.4(9) . . ?
C21 C22 H22 117.3 . . ?
C23 C22 H22 117.3 . . ?
C24 C23 C22 129.9(9) . . ?
C24 C23 H23 115.1 . . ?
C22 C23 H23 115.1 . . ?
C23 C24 C25 132.7(8) . . ?
C23 C24 H24 113.7 . . ?
C25 C24 H24 113.7 . . ?
N4 C25 C24 123.4(7) . . ?
N4 C25 C19 112.4(7) . . ?
C24 C25 C19 124.2(7) . . ?
N3 C26 C28 117.4(9) . . ?
N3 C26 H26A 108.0 . . ?
C28 C26 H26A 108.0 . . ?
N3 C26 H26B 108.0 . . ?
C28 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
N4 C27 C29 115.6(6) . . ?
N4 C27 H27A 108.4 . . ?
C29 C27 H27A 108.4 . . ?
N4 C27 H27B 108.4 . . ?
C29 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C31 C28 C26 124.1(10) . . ?
C31 C28 C30 122.5(11) . . ?
C26 C28 C30 107.7(14) . . ?
C31 C28 H28 97.9 . . ?
C26 C28 H28 97.9 . . ?
C30 C28 H28 97.9 . . ?
C32 C29 C27 109.0(7) . . ?
C32 C29 C33 110.1(8) . . ?
C27 C29 C33 111.9(7) . . ?
C32 C29 H29 108.6 . . ?
C27 C29 H29 108.6 . . ?
C33 C29 H29 108.6 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 112.0(12) . . ?
C36 C34 Ge2 114.5(10) . . ?
C35 C34 Ge2 109.5(7) . . ?
C36 C34 H34 106.9 . . ?
C35 C34 H34 106.7 . . ?
Ge2 C34 H34 106.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.7 . . ?
C34 C36 H36B 109.6 . . ?
H36A C36 H36B 109.4 . . ?
C34 C36 H36C 109.4 . . ?
H36A C36 H36C 109.4 . . ?
H36B C36 H36C 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ge1 Cd1 Ge2 -53.1(3) . . . . ?
N2 Ge1 Cd1 Ge2 46.7(2) . . . . ?
C16 Ge1 Cd1 Ge2 171.2(4) . . . . ?
N1 Ge1 Cd1 I1 82.8(3) . . . . ?
N2 Ge1 Cd1 I1 -177.4(2) . . . . ?
C16 Ge1 Cd1 I1 -53.0(4) . . . . ?
N1 Ge1 Cd1 I2 -169.9(3) . . . . ?
N2 Ge1 Cd1 I2 -70.1(2) . . . . ?
C16 Ge1 Cd1 I2 54.3(4) . . . . ?
N3 Ge2 Cd1 Ge1 116.3(2) . . . . ?
N4 Ge2 Cd1 Ge1 13.0(2) . . . . ?
C34 Ge2 Cd1 Ge1 -114.6(4) . . . . ?
N3 Ge2 Cd1 I1 -17.8(2) . . . . ?
N4 Ge2 Cd1 I1 -121.2(2) . . . . ?
C34 Ge2 Cd1 I1 111.3(4) . . . . ?
N3 Ge2 Cd1 I2 -132.6(2) . . . . ?
N4 Ge2 Cd1 I2 124.1(2) . . . . ?
C34 Ge2 Cd1 I2 -3.5(4) . . . . ?
N2 Ge1 N1 C1 3.8(7) . . . . ?
C16 Ge1 N1 C1 -94.4(8) . . . . ?
Cd1 Ge1 N1 C1 124.5(7) . . . . ?
N2 Ge1 N1 C8 157.5(6) . . . . ?
C16 Ge1 N1 C8 59.3(7) . . . . ?
Cd1 Ge1 N1 C8 -81.8(6) . . . . ?
N1 Ge1 N2 C7 -7.1(5) . . . . ?
C16 Ge1 N2 C7 97.5(6) . . . . ?
Cd1 Ge1 N2 C7 -129.0(4) . . . . ?
N1 Ge1 N2 C9 -172.4(6) . . . . ?
C16 Ge1 N2 C9 -67.8(7) . . . . ?
Cd1 Ge1 N2 C9 65.6(6) . . . . ?
N4 Ge2 N3 C19 -8.9(6) . . . . ?
C34 Ge2 N3 C19 92.6(6) . . . . ?
Cd1 Ge2 N3 C19 -134.7(5) . . . . ?
N4 Ge2 N3 C26 176.8(7) . . . . ?
C34 Ge2 N3 C26 -81.7(7) . . . . ?
Cd1 Ge2 N3 C26 51.0(7) . . . . ?
N3 Ge2 N4 C25 4.7(5) . . . . ?
C34 Ge2 N4 C25 -99.2(6) . . . . ?
Cd1 Ge2 N4 C25 128.8(4) . . . . ?
N3 Ge2 N4 C27 -176.5(6) . . . . ?
C34 Ge2 N4 C27 79.5(6) . . . . ?
Cd1 Ge2 N4 C27 -52.5(6) . . . . ?
C8 N1 C1 C2 29.5(14) . . . . ?
Ge1 N1 C1 C2 -178.5(7) . . . . ?
C8 N1 C1 C7 -152.0(7) . . . . ?
Ge1 N1 C1 C7 0.1(11) . . . . ?
N1 C1 C2 C3 -175.9(9) . . . . ?
C7 C1 C2 C3 5.8(17) . . . . ?
C1 C2 C3 C4 1.0(17) . . . . ?
C2 C3 C4 C5 -0.9(16) . . . . ?
C3 C4 C5 C6 -3.6(16) . . . . ?
C4 C5 C6 C7 2.1(16) . . . . ?
C9 N2 C7 C6 -3.4(10) . . . . ?
Ge1 N2 C7 C6 -168.5(5) . . . . ?
C9 N2 C7 C1 174.1(7) . . . . ?
Ge1 N2 C7 C1 9.0(8) . . . . ?
C5 C6 C7 N2 -176.9(8) . . . . ?
C5 C6 C7 C1 5.9(14) . . . . ?
N1 C1 C7 N2 -5.9(11) . . . . ?
C2 C1 C7 N2 172.5(9) . . . . ?
N1 C1 C7 C6 171.5(8) . . . . ?
C2 C1 C7 C6 -10.1(14) . . . . ?
C1 N1 C8 C10 -101.5(12) . . . . ?
Ge1 N1 C8 C10 106.3(9) . . . . ?
C7 N2 C9 C11 80.5(9) . . . . ?
Ge1 N2 C9 C11 -115.3(6) . . . . ?
N1 C8 C10 C13 -58.3(18) . . . . ?
N1 C8 C10 C12 -172.3(11) . . . . ?
N2 C9 C11 C15 62.0(9) . . . . ?
N2 C9 C11 C14 -174.0(6) . . . . ?
N1 Ge1 C16 C18 -101.8(11) . . . . ?
N2 Ge1 C16 C18 173.7(11) . . . . ?
Cd1 Ge1 C16 C18 40.0(12) . . . . ?
N1 Ge1 C16 C17 36.8(10) . . . . ?
N2 Ge1 C16 C17 -47.7(10) . . . . ?
Cd1 Ge1 C16 C17 178.6(8) . . . . ?
C26 N3 C19 C20 6.7(13) . . . . ?
Ge2 N3 C19 C20 -167.5(6) . . . . ?
C26 N3 C19 C25 -174.7(8) . . . . ?
Ge2 N3 C19 C25 11.1(8) . . . . ?
N3 C19 C20 C21 -172.6(9) . . . . ?
C25 C19 C20 C21 8.9(15) . . . . ?
C19 C20 C21 C22 -0.9(18) . . . . ?
C20 C21 C22 C23 -3.9(18) . . . . ?
C21 C22 C23 C24 -0.3(17) . . . . ?
C22 C23 C24 C25 4.1(16) . . . . ?
C27 N4 C25 C24 1.4(11) . . . . ?
Ge2 N4 C25 C24 -180.0(5) . . . . ?
C27 N4 C25 C19 -178.8(6) . . . . ?
Ge2 N4 C25 C19 -0.1(7) . . . . ?
C23 C24 C25 N4 -179.2(8) . . . . ?
C23 C24 C25 C19 1.0(13) . . . . ?
N3 C19 C25 N4 -7.1(9) . . . . ?
C20 C19 C25 N4 171.5(7) . . . . ?
N3 C19 C25 C24 172.8(7) . . . . ?
C20 C19 C25 C24 -8.6(12) . . . . ?
C19 N3 C26 C28 70.7(14) . . . . ?
Ge2 N3 C26 C28 -115.4(11) . . . . ?
C25 N4 C27 C29 -98.4(8) . . . . ?
Ge2 N4 C27 C29 82.9(7) . . . . ?
N3 C26 C28 C31 15(2) . . . . ?
N3 C26 C28 C30 168.9(10) . . . . ?
N4 C27 C29 C32 175.7(7) . . . . ?
N4 C27 C29 C33 53.7(9) . . . . ?
N3 Ge2 C34 C36 -51.3(14) . . . . ?
N4 Ge2 C34 C36 33.6(14) . . . . ?
Cd1 Ge2 C34 C36 171.4(12) . . . . ?
N3 Ge2 C34 C35 75.5(10) . . . . ?
N4 Ge2 C34 C35 160.3(9) . . . . ?
Cd1 Ge2 C34 C35 -61.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.991
_refine_diff_density_min         -1.408
_refine_diff_density_rms         0.143
####################################################################### 
# 
# 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_ss41m
_database_code_depnum_ccdc_archive 'CCDC 1843023'
loop_
_audit_author_name
_audit_author_address
'Soumen Sinhababu'
;IIT Delhi
India
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 Cd2 Ge2 I4 N4'
_chemical_formula_sum            'C36 H60 Cd2 Ge2 I4 N4'
_chemical_formula_weight         1426.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_hall  '-P 2yn'

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

_cell_length_a                   9.1533(15)
_cell_length_b                   26.486(5)
_cell_length_c                   10.1617(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.896(3)
_cell_angle_gamma                90.00
_cell_volume                     2357.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352.0
_exptl_absorpt_coefficient_mu    4.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12266
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4139
_reflns_number_gt                3313
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0463P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4146
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.10513(8) 0.08686(2) 0.26511(7) 0.01553(17) Uani 1 1 d . . .
Cd1 Cd -0.03521(5) 0.067617(17) 0.44644(5) 0.01859(14) Uani 1 1 d . . .
I1 I 0.18122(5) 0.025499(16) 0.68433(4) 0.02364(13) Uani 1 1 d . . .
I2 I -0.23607(5) 0.120224(17) 0.54208(5) 0.02561(14) Uani 1 1 d . . .
N1 N -0.0054(6) 0.11229(19) 0.0879(5) 0.0159(12) Uani 1 1 d . . .
N2 N 0.2249(6) 0.14605(18) 0.2673(5) 0.0151(11) Uani 1 1 d . . .
C1 C 0.0679(7) 0.1478(2) 0.0392(6) 0.0162(14) Uani 1 1 d . . .
C2 C 0.0202(7) 0.1624(2) -0.1004(6) 0.0185(14) Uani 1 1 d . . .
H2 H -0.0647 0.1451 -0.1539 0.022 Uiso 1 1 calc R . .
C3 C 0.0774(8) 0.1978(2) -0.1710(7) 0.0227(16) Uani 1 1 d . . .
H3 H 0.0274 0.1994 -0.2648 0.027 Uiso 1 1 calc R . .
C4 C 0.1972(8) 0.2315(3) -0.1256(7) 0.0265(17) Uani 1 1 d . . .
H4 H 0.2141 0.2538 -0.1903 0.032 Uiso 1 1 calc R . .
C5 C 0.2945(8) 0.2352(2) 0.0073(7) 0.0236(16) Uani 1 1 d . . .
H5 H 0.3692 0.2600 0.0206 0.028 Uiso 1 1 calc R . .
C6 C 0.2963(7) 0.2073(2) 0.1228(7) 0.0185(15) Uani 1 1 d . . .
H6 H 0.3748 0.2159 0.2008 0.022 Uiso 1 1 calc R . .
C7 C 0.2007(7) 0.1684(2) 0.1434(6) 0.0171(14) Uani 1 1 d . . .
C8 C -0.1499(7) 0.0901(2) 0.0073(7) 0.0202(15) Uani 1 1 d . . .
H8A H -0.1687 0.0596 0.0526 0.024 Uiso 1 1 calc R . .
H8B H -0.1416 0.0807 -0.0826 0.024 Uiso 1 1 calc R . .
C9 C 0.3450(7) 0.1622(2) 0.3923(6) 0.0207(15) Uani 1 1 d . . .
H9A H 0.4401 0.1664 0.3695 0.025 Uiso 1 1 calc R . .
H9B H 0.3603 0.1357 0.4608 0.025 Uiso 1 1 calc R . .
C10 C -0.2868(7) 0.1263(3) -0.0114(6) 0.0201(15) Uani 1 1 d . . .
H10 H -0.2646 0.1577 -0.0529 0.024 Uiso 1 1 calc R . .
C11 C 0.3079(8) 0.2116(2) 0.4550(6) 0.0204(15) Uani 1 1 d . . .
H11 H 0.3105 0.2393 0.3916 0.025 Uiso 1 1 calc R . .
C12 C -0.4311(7) 0.1027(3) -0.1081(7) 0.0275(17) Uani 1 1 d . . .
H12A H -0.4550 0.0721 -0.0682 0.041 Uiso 1 1 calc R . .
H12B H -0.4141 0.0953 -0.1949 0.041 Uiso 1 1 calc R . .
H12C H -0.5146 0.1260 -0.1217 0.041 Uiso 1 1 calc R . .
C13 C -0.3111(8) 0.1389(3) 0.1285(7) 0.0295(17) Uani 1 1 d . . .
H13A H -0.3915 0.1633 0.1159 0.044 Uiso 1 1 calc R . .
H13B H -0.2185 0.1524 0.1889 0.044 Uiso 1 1 calc R . .
H13C H -0.3385 0.1087 0.1681 0.044 Uiso 1 1 calc R . .
C14 C 0.4317(8) 0.2213(3) 0.5906(7) 0.0258(16) Uani 1 1 d . . .
H14A H 0.4164 0.2539 0.6254 0.039 Uiso 1 1 calc R . .
H14B H 0.5303 0.2201 0.5752 0.039 Uiso 1 1 calc R . .
H14C H 0.4260 0.1958 0.6562 0.039 Uiso 1 1 calc R . .
C15 C 0.1462(8) 0.2100(3) 0.4753(8) 0.0346(19) Uani 1 1 d . . .
H15A H 0.1400 0.1820 0.5336 0.052 Uiso 1 1 calc R . .
H15B H 0.0710 0.2060 0.3877 0.052 Uiso 1 1 calc R . .
H15C H 0.1277 0.2408 0.5173 0.052 Uiso 1 1 calc R . .
C16 C 0.2337(8) 0.0324(2) 0.2224(7) 0.0205(15) Uani 1 1 d . . .
H16 H 0.1721 0.0015 0.2023 0.025 Uiso 1 1 calc R . .
C17 C 0.2894(9) 0.0439(3) 0.0999(8) 0.038(2) Uani 1 1 d . . .
H17A H 0.3440 0.0754 0.1146 0.057 Uiso 1 1 calc R . .
H17B H 0.2038 0.0464 0.0189 0.057 Uiso 1 1 calc R . .
H17C H 0.3561 0.0174 0.0882 0.057 Uiso 1 1 calc R . .
C18 C 0.3705(8) 0.0225(3) 0.3508(7) 0.0289(17) Uani 1 1 d . . .
H18A H 0.4278 -0.0059 0.3340 0.043 Uiso 1 1 calc R . .
H18B H 0.3336 0.0154 0.4282 0.043 Uiso 1 1 calc R . .
H18C H 0.4350 0.0518 0.3700 0.043 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N2 1.910(5) . ?
Ge1 N1 1.913(5) . ?
Ge1 C16 1.988(6) . ?
Ge1 Cd1 2.5848(9) . ?
Cd1 I2 2.7028(7) . ?
Cd1 I1 2.8686(7) . ?
Cd1 I1 2.9329(7) 3_556 ?
I1 Cd1 2.9329(7) 3_556 ?
N1 C1 1.331(8) . ?
N1 C8 1.462(8) . ?
N2 C7 1.350(8) . ?
N2 C9 1.481(8) . ?
C1 C2 1.412(9) . ?
C1 C7 1.465(8) . ?
C2 C3 1.372(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.381(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(8) . ?
C6 H6 0.9300 . ?
C8 C10 1.546(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.536(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.531(9) . ?
C10 C13 1.538(9) . ?
C10 H10 0.9800 . ?
C11 C14 1.530(9) . ?
C11 C15 1.553(10) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.507(9) . ?
C16 C18 1.546(9) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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
N2 Ge1 N1 82.3(2) . . ?
N2 Ge1 C16 102.9(2) . . ?
N1 Ge1 C16 103.6(2) . . ?
N2 Ge1 Cd1 123.79(15) . . ?
N1 Ge1 Cd1 120.27(15) . . ?
C16 Ge1 Cd1 117.46(18) . . ?
Ge1 Cd1 I2 133.29(3) . . ?
Ge1 Cd1 I1 108.23(3) . . ?
I2 Cd1 I1 105.83(2) . . ?
Ge1 Cd1 I1 95.64(2) . 3_556 ?
I2 Cd1 I1 109.17(2) . 3_556 ?
I1 Cd1 I1 99.61(2) . 3_556 ?
Cd1 I1 Cd1 80.39(2) . 3_556 ?
C1 N1 C8 123.2(5) . . ?
C1 N1 Ge1 114.4(4) . . ?
C8 N1 Ge1 122.1(4) . . ?
C7 N2 C9 123.6(5) . . ?
C7 N2 Ge1 114.2(4) . . ?
C9 N2 Ge1 121.9(4) . . ?
N1 C1 C2 121.7(6) . . ?
N1 C1 C7 113.3(5) . . ?
C2 C1 C7 125.0(6) . . ?
C3 C2 C1 131.2(6) . . ?
C3 C2 H2 114.4 . . ?
C1 C2 H2 114.4 . . ?
C2 C3 C4 130.6(6) . . ?
C2 C3 H3 114.7 . . ?
C4 C3 H3 114.7 . . ?
C3 C4 C5 126.3(6) . . ?
C3 C4 H4 116.9 . . ?
C5 C4 H4 116.9 . . ?
C6 C5 C4 129.4(6) . . ?
C6 C5 H5 115.3 . . ?
C4 C5 H5 115.3 . . ?
C5 C6 C7 131.5(6) . . ?
C5 C6 H6 114.2 . . ?
C7 C6 H6 114.2 . . ?
N2 C7 C6 121.3(6) . . ?
N2 C7 C1 112.8(5) . . ?
C6 C7 C1 125.9(6) . . ?
N1 C8 C10 112.9(5) . . ?
N1 C8 H8A 109.0 . . ?
C10 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C10 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C11 113.8(5) . . ?
N2 C9 H9A 108.8 . . ?
C11 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
C11 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C12 C10 C13 110.6(5) . . ?
C12 C10 C8 110.1(5) . . ?
C13 C10 C8 110.5(5) . . ?
C12 C10 H10 108.5 . . ?
C13 C10 H10 108.5 . . ?
C8 C10 H10 108.5 . . ?
C14 C11 C9 108.7(5) . . ?
C14 C11 C15 111.7(5) . . ?
C9 C11 C15 111.4(5) . . ?
C14 C11 H11 108.3 . . ?
C9 C11 H11 108.3 . . ?
C15 C11 H11 108.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C18 110.2(6) . . ?
C17 C16 Ge1 113.4(4) . . ?
C18 C16 Ge1 108.9(4) . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
Ge1 C16 H16 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ge1 Cd1 I2 53.43(19) . . . . ?
N1 Ge1 Cd1 I2 -48.39(18) . . . . ?
C16 Ge1 Cd1 I2 -175.9(2) . . . . ?
N2 Ge1 Cd1 I1 -81.39(18) . . . . ?
N1 Ge1 Cd1 I1 176.79(18) . . . . ?
C16 Ge1 Cd1 I1 49.3(2) . . . . ?
N2 Ge1 Cd1 I1 176.53(18) . . . 3_556 ?
N1 Ge1 Cd1 I1 74.72(18) . . . 3_556 ?
C16 Ge1 Cd1 I1 -52.8(2) . . . 3_556 ?
Ge1 Cd1 I1 Cd1 -99.24(3) . . . 3_556 ?
I2 Cd1 I1 Cd1 113.22(2) . . . 3_556 ?
I1 Cd1 I1 Cd1 0.0 3_556 . . 3_556 ?
N2 Ge1 N1 C1 15.4(4) . . . . ?
C16 Ge1 N1 C1 -86.2(5) . . . . ?
Cd1 Ge1 N1 C1 140.2(4) . . . . ?
N2 Ge1 N1 C8 -171.4(5) . . . . ?
C16 Ge1 N1 C8 87.1(5) . . . . ?
Cd1 Ge1 N1 C8 -46.6(5) . . . . ?
N1 Ge1 N2 C7 -14.2(4) . . . . ?
C16 Ge1 N2 C7 88.0(5) . . . . ?
Cd1 Ge1 N2 C7 -135.7(4) . . . . ?
N1 Ge1 N2 C9 172.0(5) . . . . ?
C16 Ge1 N2 C9 -85.8(5) . . . . ?
Cd1 Ge1 N2 C9 50.5(5) . . . . ?
C8 N1 C1 C2 -7.8(9) . . . . ?
Ge1 N1 C1 C2 165.3(5) . . . . ?
C8 N1 C1 C7 173.4(5) . . . . ?
Ge1 N1 C1 C7 -13.5(6) . . . . ?
N1 C1 C2 C3 179.5(6) . . . . ?
C7 C1 C2 C3 -1.8(11) . . . . ?
C1 C2 C3 C4 -2.5(13) . . . . ?
C2 C3 C4 C5 3.3(13) . . . . ?
C3 C4 C5 C6 0.1(12) . . . . ?
C4 C5 C6 C7 -2.0(12) . . . . ?
C9 N2 C7 C6 4.0(9) . . . . ?
Ge1 N2 C7 C6 -169.7(5) . . . . ?
C9 N2 C7 C1 -175.6(5) . . . . ?
Ge1 N2 C7 C1 10.7(6) . . . . ?
C5 C6 C7 N2 179.7(6) . . . . ?
C5 C6 C7 C1 -0.7(11) . . . . ?
N1 C1 C7 N2 1.8(7) . . . . ?
C2 C1 C7 N2 -177.0(6) . . . . ?
N1 C1 C7 C6 -177.8(6) . . . . ?
C2 C1 C7 C6 3.5(10) . . . . ?
C1 N1 C8 C10 -73.5(7) . . . . ?
Ge1 N1 C8 C10 113.8(5) . . . . ?
C7 N2 C9 C11 74.4(8) . . . . ?
Ge1 N2 C9 C11 -112.4(5) . . . . ?
N1 C8 C10 C12 174.5(5) . . . . ?
N1 C8 C10 C13 -63.0(7) . . . . ?
N2 C9 C11 C14 174.2(5) . . . . ?
N2 C9 C11 C15 50.7(7) . . . . ?
N2 Ge1 C16 C17 -49.8(6) . . . . ?
N1 Ge1 C16 C17 35.3(6) . . . . ?
Cd1 Ge1 C16 C17 170.5(5) . . . . ?
N2 Ge1 C16 C18 73.3(5) . . . . ?
N1 Ge1 C16 C18 158.4(4) . . . . ?
Cd1 Ge1 C16 C18 -66.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.204
####################################################################### 
# 
# 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_pm150_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1950532'
loop_
_audit_author_name
_audit_author_address
'Soumen Sinhababu'
;IIT Delhi
India
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_vrf_PLAT601_pm150_0ma_a         
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        257 Ang**3
RESPONSE: The highest peak in the final difference map is just 0.92 e/A3
and no
model for any solvent could be found.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35.96 H60 Ge2 I4 N4 Zn2'
_chemical_formula_sum            'C35.96 H60 Ge2 I4 N4 Zn2'
_chemical_formula_weight         1332.00

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'
I I -0.4742 1.8119 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   18.971(3)
_cell_length_b                   13.2411(19)
_cell_length_c                   21.886(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5497.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    9880
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      24.83

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_F_000             2559
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    4.215
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.279
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      304(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            37727
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.1657
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.641
_diffrn_reflns_theta_max         24.981
_diffrn_reflns_theta_full        24.981
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             4834
_reflns_number_gt                3675
_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)+(0.0640P)²+19.2680P] 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         4725
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
I1 I 0.59481(3) 0.47600(5) 0.54542(3) 0.0769(2) Uani 1 1 d . . . . .
I2 I 0.57771(4) 0.37293(8) 0.36205(4) 0.1066(3) Uani 1 1 d . . . . .
Ge1 Ge 0.57122(5) 0.69362(8) 0.40411(4) 0.0726(3) Uani 1 1 d . . . . .
Zn1 Zn 0.54896(6) 0.51952(8) 0.43248(4) 0.0681(3) Uani 1 1 d . . . . .
N2 N 0.6633(4) 0.7361(6) 0.3809(3) 0.0734(18) Uani 1 1 d . . . . .
N1 N 0.5498(4) 0.7273(6) 0.3218(4) 0.081(2) Uani 1 1 d . . . . .
C7 C 0.6689(5) 0.7727(7) 0.3240(4) 0.075(2) Uani 1 1 d . . . . .
C1 C 0.6029(5) 0.7646(8) 0.2887(4) 0.079(2) Uani 1 1 d . . . . .
C13 C 0.7621(12) 0.6477(15) 0.4302(13) 0.249(16) Uani 1 1 d . . . . .
H13 H 0.7976 0.6712 0.4010 0.299 Uiso 1 1 calc R U . . .
C2 C 0.5937(7) 0.7951(9) 0.2282(5) 0.097(3) Uani 1 1 d . . . . .
H2 H 0.5481 0.7879 0.2132 0.116 Uiso 1 1 calc R U . . .
C8 C 0.4773(6) 0.7140(10) 0.2989(6) 0.107(4) Uani 1 1 d . . . . .
H8A H 0.4702 0.7602 0.2650 0.128 Uiso 1 1 calc R U . . .
H8B H 0.4448 0.7331 0.3310 0.128 Uiso 1 1 calc R U . . .
C16 C 0.5310(8) 0.8059(9) 0.4533(6) 0.108(4) Uani 1 1 d . . . . .
H16 H 0.4798 0.7964 0.4526 0.130 Uiso 1 1 calc R U . . .
C6 C 0.7327(6) 0.8176(9) 0.3030(5) 0.098(3) Uani 1 1 d . . . . .
H6 H 0.7681 0.8246 0.3320 0.118 Uiso 1 1 calc R U . . .
C3 C 0.6421(11) 0.8346(12) 0.1865(6) 0.135(5) Uani 1 1 d . . . . .
H3 H 0.6240 0.8448 0.1475 0.162 Uiso 1 1 calc R U . . .
C4 C 0.7121(10) 0.8612(12) 0.1932(7) 0.133(5) Uani 1 1 d . . . . .
H4 H 0.7353 0.8873 0.1592 0.159 Uiso 1 1 calc R U . . .
C18 C 0.5517(12) 0.8025(12) 0.5181(7) 0.171(8) Uani 1 1 d . . . . .
H18A H 0.5376 0.7390 0.5354 0.256 Uiso 1 1 calc R U . . .
H18B H 0.5290 0.8565 0.5398 0.256 Uiso 1 1 calc R U . . .
H18C H 0.6019 0.8097 0.5214 0.256 Uiso 1 1 calc R U . . .
C9 C 0.4587(9) 0.6084(11) 0.2776(8) 0.134(6) Uani 1 1 d . . . . .
H9 H 0.4654 0.5608 0.3114 0.160 Uiso 1 1 calc R U . . .
C5 C 0.7487(8) 0.8520(11) 0.2452(6) 0.121(4) Uani 1 1 d . . . . .
H5 H 0.7951 0.8736 0.2416 0.146 Uiso 1 1 calc R U . . .
C10 C 0.5037(14) 0.5783(13) 0.2256(8) 0.180(9) Uani 1 1 d . . . . .
H10A H 0.4864 0.6092 0.1889 0.270 Uiso 1 1 calc R U . . .
H10B H 0.5025 0.5062 0.2212 0.270 Uiso 1 1 calc R U . . .
H10C H 0.5512 0.5999 0.2330 0.270 Uiso 1 1 calc R U . . .
C11 C 0.3816(10) 0.6083(17) 0.2583(11) 0.229(13) Uani 1 1 d . . . . .
H11A H 0.3603 0.5452 0.2697 0.343 Uiso 1 1 calc R U . . .
H11B H 0.3786 0.6167 0.2148 0.343 Uiso 1 1 calc R U . . .
H11C H 0.3574 0.6627 0.2782 0.343 Uiso 1 1 calc R U . . .
C17 C 0.5442(14) 0.9061(13) 0.4258(9) 0.194(10) Uani 1 1 d . . . . .
H17A H 0.5865 0.9036 0.4018 0.291 Uiso 1 1 calc R U . . .
H17B H 0.5494 0.9555 0.4576 0.291 Uiso 1 1 calc R U . . .
H17C H 0.5051 0.9242 0.4001 0.291 Uiso 1 1 calc R U . . .
C12 C 0.7221(6) 0.7337(9) 0.4251(5) 0.090(5) Uani 0.98(4) 1 d . . . . .
H12A H 0.7536 0.7889 0.4151 0.107 Uiso 1 1 calc R U . . .
H12B H 0.7026 0.7482 0.4652 0.107 Uiso 1 1 calc R U . . .
C14 C 0.7563(10) 0.5566(14) 0.4043(11) 0.195(10) Uani 1 1 d . . . . .
H14A H 0.7078 0.5358 0.4048 0.292 Uiso 1 1 calc R U . . .
H14B H 0.7842 0.5088 0.4267 0.292 Uiso 1 1 calc R U . . .
H14C H 0.7727 0.5599 0.3628 0.292 Uiso 1 1 calc R U . . .
C15 C 0.8130(12) 0.6550(16) 0.4860(11) 0.236(13) Uani 1 1 d . . . . .
H15A H 0.8395 0.7167 0.4836 0.354 Uiso 1 1 calc R U . . .
H15B H 0.8448 0.5986 0.4855 0.354 Uiso 1 1 calc R U . . .
H15C H 0.7861 0.6542 0.5231 0.354 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 Zn1 2.6829(12) . ?
I1 Zn1 2.7708(13) 5_666 ?
I2 Zn1 2.5378(13) . ?
Ge1 N1 1.899(8) . ?
Ge1 N2 1.905(8) . ?
Ge1 C16 1.988(12) . ?
Ge1 Zn1 2.4246(15) . ?
Zn1 I1 2.7707(13) 5_666 ?
N2 C7 1.341(11) . ?
N2 C12 1.476(12) . ?
N1 C1 1.337(12) . ?
N1 C8 1.473(12) . ?
C7 C6 1.425(14) . ?
C7 C1 1.473(13) . ?
C1 C2 1.397(14) . ?
C13 C14 1.34(2) . ?
C13 C12 1.37(2) . ?
C13 C15 1.56(2) . ?
C13 H13 0.9800 . ?
C2 C3 1.395(19) . ?
C2 H2 0.9300 . ?
C8 C9 1.515(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C16 C18 1.472(19) . ?
C16 C17 1.48(2) . ?
C16 H16 0.9800 . ?
C6 C5 1.377(16) . ?
C6 H6 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.34(2) . ?
C4 H4 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C9 C10 1.48(2) . ?
C9 C11 1.52(2) . ?
C9 H9 0.9800 . ?
C5 H5 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
Zn1 I1 Zn1 80.62(4) . 5_666 ?
N1 Ge1 N2 82.8(3) . . ?
N1 Ge1 C16 104.8(5) . . ?
N2 Ge1 C16 106.0(5) . . ?
N1 Ge1 Zn1 115.4(3) . . ?
N2 Ge1 Zn1 120.6(2) . . ?
C16 Ge1 Zn1 120.4(4) . . ?
Ge1 Zn1 I2 122.29(5) . . ?
Ge1 Zn1 I1 112.56(5) . . ?
I2 Zn1 I1 109.00(5) . . ?
Ge1 Zn1 I1 101.29(5) . 5_666 ?
I2 Zn1 I1 109.51(4) . 5_666 ?
I1 Zn1 I1 99.38(4) . 5_666 ?
C7 N2 C12 123.9(8) . . ?
C7 N2 Ge1 115.2(6) . . ?
C12 N2 Ge1 120.8(6) . . ?
C1 N1 C8 124.2(8) . . ?
C1 N1 Ge1 116.0(6) . . ?
C8 N1 Ge1 119.7(7) . . ?
N2 C7 C6 121.1(9) . . ?
N2 C7 C1 113.2(8) . . ?
C6 C7 C1 125.6(8) . . ?
N1 C1 C2 121.8(9) . . ?
N1 C1 C7 112.6(8) . . ?
C2 C1 C7 125.6(10) . . ?
C14 C13 C12 132.0(14) . . ?
C14 C13 C15 116.0(17) . . ?
C12 C13 C15 110.8(16) . . ?
C14 C13 H13 93.7 . . ?
C12 C13 H13 93.7 . . ?
C15 C13 H13 93.7 . . ?
C3 C2 C1 130.3(12) . . ?
C3 C2 H2 114.8 . . ?
C1 C2 H2 114.8 . . ?
N1 C8 C9 115.6(11) . . ?
N1 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
C18 C16 C17 112.0(14) . . ?
C18 C16 Ge1 113.4(10) . . ?
C17 C16 Ge1 112.7(10) . . ?
C18 C16 H16 106.0 . . ?
C17 C16 H16 106.0 . . ?
Ge1 C16 H16 106.0 . . ?
C5 C6 C7 128.4(11) . . ?
C5 C6 H6 115.8 . . ?
C7 C6 H6 115.8 . . ?
C4 C3 C2 131.2(13) . . ?
C4 C3 H3 114.4 . . ?
C2 C3 H3 114.4 . . ?
C5 C4 C3 124.4(13) . . ?
C5 C4 H4 117.8 . . ?
C3 C4 H4 117.8 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C9 C8 110.5(13) . . ?
C10 C9 C11 109.9(17) . . ?
C8 C9 C11 108.1(15) . . ?
C10 C9 H9 109.4 . . ?
C8 C9 H9 109.4 . . ?
C11 C9 H9 109.4 . . ?
C4 C5 C6 134.1(14) . . ?
C4 C5 H5 112.9 . . ?
C6 C5 H5 112.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
C13 C12 N2 119.2(11) . . ?
C13 C12 H12A 107.5 . . ?
N2 C12 H12A 107.5 . . ?
C13 C12 H12B 107.5 . . ?
N2 C12 H12B 107.5 . . ?
H12A C12 H12B 107.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.640
_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_ssb2am
_database_code_depnum_ccdc_archive 'CCDC 1862719'
loop_
_audit_author_name
_audit_author_address
'Soumen Sinhababu'
;IIT Delhi
India
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 Cl2 Ge2 N4 Zn'
_chemical_formula_sum            'C36 H60 Cl2 Ge2 N4 Zn'
_chemical_formula_weight         830.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_hall  '-P 2yn'

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

_cell_length_a                   12.144(4)
_cell_length_b                   24.530(8)
_cell_length_c                   13.845(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.653(7)
_cell_angle_gamma                90.00
_cell_volume                     4097(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1728.0
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21214
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7170
_reflns_number_gt                5202
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0839P)²+70.9683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7170
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2711
_refine_ls_wR_factor_gt          0.2577
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.33452(11) 0.60977(5) 0.74732(9) 0.0253(4) Uani 1 1 d . . .
Ge1 Ge 0.27161(10) 0.51378(5) 0.73145(9) 0.0243(3) Uani 1 1 d . . .
Ge2 Ge 0.19828(10) 0.68387(5) 0.75627(8) 0.0231(3) Uani 1 1 d . . .
Cl2 Cl 0.4270(4) 0.62651(16) 0.9005(3) 0.0620(12) Uani 1 1 d . . .
Cl1 Cl 0.4449(3) 0.62552(16) 0.6286(3) 0.0493(9) Uani 1 1 d . . .
N1 N 0.3410(8) 0.4717(4) 0.6378(6) 0.021(2) Uani 1 1 d . . .
N2 N 0.3555(8) 0.4659(4) 0.8227(6) 0.025(2) Uani 1 1 d . . .
N3 N 0.0865(7) 0.7081(4) 0.6539(7) 0.025(2) Uani 1 1 d . . .
N4 N 0.0687(8) 0.6694(4) 0.8204(7) 0.025(2) Uani 1 1 d . . .
C16 C 0.1144(9) 0.4874(5) 0.7128(9) 0.031(3) Uani 1 1 d . . .
H16 H 0.088(10) 0.494(5) 0.644(10) 0.037 Uiso 1 1 calc . . .
C34 C 0.2623(10) 0.7527(5) 0.8150(9) 0.028(3) Uani 1 1 d . . .
H34 H 0.295(10) 0.743(5) 0.881(9) 0.033 Uiso 1 1 calc . . .
C7 C 0.4243(9) 0.4322(5) 0.7835(8) 0.022(2) Uani 1 1 d . . .
C6 C 0.4982(10) 0.3969(5) 0.8408(9) 0.034(3) Uani 1 1 d . . .
H6 H 0.4925 0.3987 0.9071 0.041 Uiso 1 1 calc R . .
C25 C -0.0303(10) 0.6772(5) 0.7687(8) 0.026(3) Uani 1 1 d . . .
C2 C 0.4890(10) 0.4085(5) 0.6182(9) 0.032(3) Uani 1 1 d . . .
H2 H 0.4783 0.4183 0.5528 0.038 Uiso 1 1 calc R . .
C8 C 0.3337(11) 0.4889(5) 0.5357(8) 0.032(3) Uani 1 1 d . . .
H8A H 0.4086 0.4954 0.5205 0.038 Uiso 1 1 calc R . .
H8B H 0.2951 0.5236 0.5301 0.038 Uiso 1 1 calc R . .
C1 C 0.4177(9) 0.4359(5) 0.6765(8) 0.024(3) Uani 1 1 d . . .
C36 C 0.3603(11) 0.7701(6) 0.7583(11) 0.046(4) Uani 1 1 d . . .
H36A H 0.3318 0.7813 0.6938 0.069 Uiso 1 1 calc R . .
H36B H 0.4097 0.7398 0.7547 0.069 Uiso 1 1 calc R . .
H36C H 0.3996 0.7998 0.7915 0.069 Uiso 1 1 calc R . .
C3 C 0.5713(10) 0.3700(6) 0.6399(12) 0.042(3) Uani 1 1 d . . .
H3 H 0.6060 0.3580 0.5874 0.050 Uiso 1 1 calc R . .
C10 C 0.2767(11) 0.4507(5) 0.4571(8) 0.034(3) Uani 1 1 d . . .
H10 H 0.3136 0.4152 0.4639 0.041 Uiso 1 1 calc R . .
C18 C 0.1034(11) 0.4256(5) 0.7275(10) 0.037(3) Uani 1 1 d . . .
H18A H 0.1182 0.4171 0.7954 0.056 Uiso 1 1 calc R . .
H18B H 0.1557 0.4069 0.6924 0.056 Uiso 1 1 calc R . .
H18C H 0.0296 0.4142 0.7037 0.056 Uiso 1 1 calc R . .
C22 C -0.2817(11) 0.6863(5) 0.6706(11) 0.043(3) Uani 1 1 d . . .
H22 H -0.3582 0.6843 0.6548 0.051 Uiso 1 1 calc R . .
C21 C -0.2211(12) 0.7091(6) 0.6015(11) 0.044(3) Uani 1 1 d . . .
H21 H -0.2634 0.7212 0.5452 0.053 Uiso 1 1 calc R . .
C19 C -0.0204(9) 0.7014(4) 0.6720(8) 0.023(2) Uani 1 1 d . . .
C9 C 0.3595(11) 0.4769(5) 0.9270(8) 0.030(3) Uani 1 1 d . . .
H9A H 0.3564 0.5161 0.9365 0.036 Uiso 1 1 calc R . .
H9B H 0.4301 0.4642 0.9591 0.036 Uiso 1 1 calc R . .
C24 C -0.1317(11) 0.6636(6) 0.8014(10) 0.040(3) Uani 1 1 d . . .
H24 H -0.1246 0.6498 0.8644 0.048 Uiso 1 1 calc R . .
C5 C 0.5756(11) 0.3610(6) 0.8164(10) 0.039(3) Uani 1 1 d . . .
H5 H 0.6125 0.3427 0.8693 0.047 Uiso 1 1 calc R . .
C20 C -0.1085(11) 0.7168(5) 0.6029(9) 0.035(3) Uani 1 1 d . . .
H20 H -0.0876 0.7351 0.5492 0.042 Uiso 1 1 calc R . .
C27 C 0.0820(11) 0.6397(5) 0.9142(8) 0.034(3) Uani 1 1 d . . .
H27A H 0.1464 0.6162 0.9161 0.041 Uiso 1 1 calc R . .
H27B H 0.0176 0.6167 0.9176 0.041 Uiso 1 1 calc R . .
C28 C 0.0972(11) 0.6909(7) 0.4732(11) 0.051(4) Uani 1 1 d . . .
H28 H 0.0168 0.6875 0.4566 0.061 Uiso 1 1 calc R . .
C26 C 0.1188(11) 0.7292(6) 0.5637(9) 0.038(3) Uani 1 1 d . . .
H26A H 0.1973 0.7377 0.5736 0.046 Uiso 1 1 calc R . .
H26B H 0.0794 0.7632 0.5489 0.046 Uiso 1 1 calc R . .
C35 C 0.1823(12) 0.7986(5) 0.8257(11) 0.044(4) Uani 1 1 d . . .
H35A H 0.2208 0.8283 0.8598 0.066 Uiso 1 1 calc R . .
H35B H 0.1243 0.7860 0.8617 0.066 Uiso 1 1 calc R . .
H35C H 0.1509 0.8106 0.7625 0.066 Uiso 1 1 calc R . .
C13 C 0.2961(14) 0.4745(7) 0.3577(9) 0.058(4) Uani 1 1 d . . .
H13A H 0.2578 0.4527 0.3068 0.086 Uiso 1 1 calc R . .
H13B H 0.3741 0.4744 0.3516 0.086 Uiso 1 1 calc R . .
H13C H 0.2687 0.5112 0.3526 0.086 Uiso 1 1 calc R . .
C29 C 0.0958(13) 0.6779(7) 1.0053(10) 0.055(4) Uani 1 1 d . . .
H29 H 0.1640 0.6989 1.0019 0.065 Uiso 1 1 calc R . .
C23 C -0.2396(11) 0.6667(5) 0.7589(11) 0.041(3) Uani 1 1 d . . .
H23 H -0.2921 0.6532 0.7966 0.049 Uiso 1 1 calc R . .
C11 C 0.2667(13) 0.4505(6) 0.9755(9) 0.047(4) Uani 1 1 d . . .
H11 H 0.1952 0.4622 0.9418 0.056 Uiso 1 1 calc R . .
C4 C 0.6098(11) 0.3466(6) 0.7293(11) 0.049(4) Uani 1 1 d . . .
H4 H 0.6627 0.3192 0.7297 0.058 Uiso 1 1 calc R . .
C15 C 0.2735(13) 0.3871(6) 0.9716(11) 0.049(4) Uani 1 1 d . . .
H15A H 0.3432 0.3753 1.0048 0.074 Uiso 1 1 calc R . .
H15B H 0.2676 0.3754 0.9051 0.074 Uiso 1 1 calc R . .
H15C H 0.2140 0.3717 1.0026 0.074 Uiso 1 1 calc R . .
C12 C 0.1541(12) 0.4420(7) 0.4656(10) 0.051(4) Uani 1 1 d . . .
H12A H 0.1459 0.4242 0.5261 0.076 Uiso 1 1 calc R . .
H12B H 0.1222 0.4197 0.4126 0.076 Uiso 1 1 calc R . .
H12C H 0.1170 0.4766 0.4634 0.076 Uiso 1 1 calc R . .
C14 C 0.2755(15) 0.4694(8) 1.0809(11) 0.064(5) Uani 1 1 d . . .
H14A H 0.3487 0.4619 1.1123 0.097 Uiso 1 1 calc R . .
H14B H 0.2220 0.4503 1.1141 0.097 Uiso 1 1 calc R . .
H14C H 0.2614 0.5078 1.0829 0.097 Uiso 1 1 calc R . .
C17 C 0.0401(12) 0.5208(7) 0.7717(11) 0.055(4) Uani 1 1 d . . .
H17A H -0.0360 0.5111 0.7531 0.083 Uiso 1 1 calc R . .
H17B H 0.0502 0.5589 0.7594 0.083 Uiso 1 1 calc R . .
H17C H 0.0592 0.5136 0.8397 0.083 Uiso 1 1 calc R . .
C31 C 0.1438(14) 0.6346(7) 0.4973(11) 0.061(5) Uani 1 1 d . . .
H31A H 0.1428 0.6137 0.4386 0.092 Uiso 1 1 calc R . .
H31B H 0.0995 0.6167 0.5408 0.092 Uiso 1 1 calc R . .
H31C H 0.2187 0.6378 0.5277 0.092 Uiso 1 1 calc R . .
C30 C 0.1437(15) 0.7185(10) 0.3894(13) 0.085(7) Uani 1 1 d . . .
H30A H 0.2027 0.7425 0.4140 0.127 Uiso 1 1 calc R . .
H30B H 0.0862 0.7390 0.3523 0.127 Uiso 1 1 calc R . .
H30C H 0.1718 0.6914 0.3486 0.127 Uiso 1 1 calc R . .
C32 C 0.0036(17) 0.7186(7) 1.0076(13) 0.073(6) Uani 1 1 d . . .
H32A H -0.0605 0.7007 1.0271 0.109 Uiso 1 1 calc R . .
H32B H -0.0144 0.7340 0.9440 0.109 Uiso 1 1 calc R . .
H32C H 0.0268 0.7470 1.0531 0.109 Uiso 1 1 calc R . .
C33 C 0.1160(18) 0.6415(10) 1.0961(11) 0.090(7) Uani 1 1 d . . .
H33A H 0.1418 0.6634 1.1515 0.135 Uiso 1 1 calc R . .
H33B H 0.1708 0.6144 1.0863 0.135 Uiso 1 1 calc R . .
H33C H 0.0480 0.6238 1.1071 0.135 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Cl1 2.271(3) . ?
Zn1 Cl2 2.318(4) . ?
Zn1 Ge2 2.4707(18) . ?
Zn1 Ge1 2.4774(19) . ?
Ge1 N1 1.927(9) . ?
Ge1 N2 1.927(9) . ?
Ge1 C16 2.004(12) . ?
Ge2 N4 1.928(9) . ?
Ge2 N3 1.939(9) . ?
Ge2 C34 1.992(12) . ?
N1 C1 1.345(14) . ?
N1 C8 1.467(13) . ?
N2 C7 1.334(14) . ?
N2 C9 1.464(14) . ?
N3 C19 1.361(14) . ?
N3 C26 1.448(15) . ?
N4 C25 1.340(15) . ?
N4 C27 1.481(14) . ?
C16 C17 1.524(18) . ?
C16 C18 1.537(18) . ?
C16 H16 0.98(13) . ?
C34 C35 1.505(17) . ?
C34 C36 1.558(17) . ?
C34 H34 0.98(13) . ?
C7 C6 1.421(16) . ?
C7 C1 1.477(15) . ?
C6 C5 1.359(18) . ?
C6 H6 0.9300 . ?
C25 C24 1.401(17) . ?
C25 C19 1.481(16) . ?
C2 C3 1.382(18) . ?
C2 C1 1.421(16) . ?
C2 H2 0.9300 . ?
C8 C10 1.538(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C3 C4 1.39(2) . ?
C3 H3 0.9300 . ?
C10 C12 1.522(19) . ?
C10 C13 1.538(18) . ?
C10 H10 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C22 C23 1.36(2) . ?
C22 C21 1.39(2) . ?
C22 H22 0.9300 . ?
C21 C20 1.378(18) . ?
C21 H21 0.9300 . ?
C19 C20 1.402(16) . ?
C9 C11 1.522(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C24 C23 1.375(19) . ?
C24 H24 0.9300 . ?
C5 C4 1.37(2) . ?
C5 H5 0.9300 . ?
C20 H20 0.9300 . ?
C27 C29 1.56(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.51(2) . ?
C28 C31 1.51(2) . ?
C28 C26 1.56(2) . ?
C28 H28 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 C32 1.50(2) . ?
C29 C33 1.54(2) . ?
C29 H29 0.9800 . ?
C23 H23 0.9300 . ?
C11 C14 1.52(2) . ?
C11 C15 1.56(2) . ?
C11 H11 0.9800 . ?
C4 H4 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
Cl1 Zn1 Cl2 111.59(17) . . ?
Cl1 Zn1 Ge2 111.46(12) . . ?
Cl2 Zn1 Ge2 94.60(12) . . ?
Cl1 Zn1 Ge1 107.42(11) . . ?
Cl2 Zn1 Ge1 111.18(12) . . ?
Ge2 Zn1 Ge1 120.15(7) . . ?
N1 Ge1 N2 82.8(4) . . ?
N1 Ge1 C16 103.0(5) . . ?
N2 Ge1 C16 108.1(5) . . ?
N1 Ge1 Zn1 114.5(3) . . ?
N2 Ge1 Zn1 112.8(3) . . ?
C16 Ge1 Zn1 126.7(4) . . ?
N4 Ge2 N3 81.6(4) . . ?
N4 Ge2 C34 105.6(5) . . ?
N3 Ge2 C34 104.2(5) . . ?
N4 Ge2 Zn1 118.4(3) . . ?
N3 Ge2 Zn1 127.2(3) . . ?
C34 Ge2 Zn1 114.3(4) . . ?
C1 N1 C8 122.2(9) . . ?
C1 N1 Ge1 114.7(7) . . ?
C8 N1 Ge1 120.8(7) . . ?
C7 N2 C9 124.4(10) . . ?
C7 N2 Ge1 114.8(7) . . ?
C9 N2 Ge1 119.2(7) . . ?
C19 N3 C26 124.1(10) . . ?
C19 N3 Ge2 115.5(7) . . ?
C26 N3 Ge2 120.3(8) . . ?
C25 N4 C27 122.6(10) . . ?
C25 N4 Ge2 117.2(8) . . ?
C27 N4 Ge2 118.8(8) . . ?
C17 C16 C18 113.2(11) . . ?
C17 C16 Ge1 111.8(9) . . ?
C18 C16 Ge1 113.4(8) . . ?
C17 C16 H16 106(7) . . ?
C18 C16 H16 106(8) . . ?
Ge1 C16 H16 106(7) . . ?
C35 C34 C36 112.6(11) . . ?
C35 C34 Ge2 116.6(9) . . ?
C36 C34 Ge2 108.1(8) . . ?
C35 C34 H34 106(7) . . ?
C36 C34 H34 106(7) . . ?
Ge2 C34 H34 106(7) . . ?
N2 C7 C6 122.4(10) . . ?
N2 C7 C1 113.9(10) . . ?
C6 C7 C1 123.7(11) . . ?
C5 C6 C7 131.8(12) . . ?
C5 C6 H6 114.1 . . ?
C7 C6 H6 114.1 . . ?
N4 C25 C24 124.1(11) . . ?
N4 C25 C19 112.3(10) . . ?
C24 C25 C19 123.6(11) . . ?
C3 C2 C1 132.3(12) . . ?
C3 C2 H2 113.9 . . ?
C1 C2 H2 113.9 . . ?
N1 C8 C10 118.6(10) . . ?
N1 C8 H8A 107.7 . . ?
C10 C8 H8A 107.7 . . ?
N1 C8 H8B 107.7 . . ?
C10 C8 H8B 107.7 . . ?
H8A C8 H8B 107.1 . . ?
N1 C1 C2 121.5(10) . . ?
N1 C1 C7 113.2(10) . . ?
C2 C1 C7 125.1(11) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C2 C3 C4 129.4(14) . . ?
C2 C3 H3 115.3 . . ?
C4 C3 H3 115.3 . . ?
C12 C10 C13 112.1(11) . . ?
C12 C10 C8 113.3(11) . . ?
C13 C10 C8 107.4(11) . . ?
C12 C10 H10 108.0 . . ?
C13 C10 H10 108.0 . . ?
C8 C10 H10 108.0 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 C22 C21 126.0(13) . . ?
C23 C22 H22 117.0 . . ?
C21 C22 H22 117.0 . . ?
C20 C21 C22 130.4(14) . . ?
C20 C21 H21 114.8 . . ?
C22 C21 H21 114.8 . . ?
N3 C19 C20 120.7(11) . . ?
N3 C19 C25 113.2(10) . . ?
C20 C19 C25 126.1(11) . . ?
N2 C9 C11 114.5(10) . . ?
N2 C9 H9A 108.6 . . ?
C11 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C11 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C23 C24 C25 132.7(13) . . ?
C23 C24 H24 113.7 . . ?
C25 C24 H24 113.7 . . ?
C6 C5 C4 132.6(14) . . ?
C6 C5 H5 113.7 . . ?
C4 C5 H5 113.7 . . ?
C21 C20 C19 130.6(13) . . ?
C21 C20 H20 114.7 . . ?
C19 C20 H20 114.7 . . ?
N4 C27 C29 113.7(11) . . ?
N4 C27 H27A 108.8 . . ?
C29 C27 H27A 108.8 . . ?
N4 C27 H27B 108.8 . . ?
C29 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C30 C28 C31 114.4(15) . . ?
C30 C28 C26 107.7(14) . . ?
C31 C28 C26 110.4(11) . . ?
C30 C28 H28 108.1 . . ?
C31 C28 H28 108.1 . . ?
C26 C28 H28 108.1 . . ?
N3 C26 C28 116.0(11) . . ?
N3 C26 H26A 108.3 . . ?
C28 C26 H26A 108.3 . . ?
N3 C26 H26B 108.3 . . ?
C28 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C32 C29 C33 114.6(15) . . ?
C32 C29 C27 113.8(13) . . ?
C33 C29 C27 107.6(14) . . ?
C32 C29 H29 106.8 . . ?
C33 C29 H29 106.8 . . ?
C27 C29 H29 106.8 . . ?
C22 C23 C24 130.2(13) . . ?
C22 C23 H23 114.9 . . ?
C24 C23 H23 114.9 . . ?
C9 C11 C14 108.6(13) . . ?
C9 C11 C15 111.5(12) . . ?
C14 C11 C15 109.8(12) . . ?
C9 C11 H11 109.0 . . ?
C14 C11 H11 109.0 . . ?
C15 C11 H11 109.0 . . ?
C5 C4 C3 124.8(14) . . ?
C5 C4 H4 117.6 . . ?
C3 C4 H4 117.6 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Zn1 Ge1 N1 7.4(3) . . . . ?
Cl2 Zn1 Ge1 N1 -114.9(3) . . . . ?
Ge2 Zn1 Ge1 N1 136.1(3) . . . . ?
Cl1 Zn1 Ge1 N2 99.9(3) . . . . ?
Cl2 Zn1 Ge1 N2 -22.5(3) . . . . ?
Ge2 Zn1 Ge1 N2 -131.4(3) . . . . ?
Cl1 Zn1 Ge1 C16 -123.0(5) . . . . ?
Cl2 Zn1 Ge1 C16 114.7(5) . . . . ?
Ge2 Zn1 Ge1 C16 5.8(5) . . . . ?
Cl1 Zn1 Ge2 N4 160.7(3) . . . . ?
Cl2 Zn1 Ge2 N4 -84.0(4) . . . . ?
Ge1 Zn1 Ge2 N4 33.8(3) . . . . ?
Cl1 Zn1 Ge2 N3 59.1(4) . . . . ?
Cl2 Zn1 Ge2 N3 174.4(4) . . . . ?
Ge1 Zn1 Ge2 N3 -67.8(3) . . . . ?
Cl1 Zn1 Ge2 C34 -73.9(4) . . . . ?
Cl2 Zn1 Ge2 C34 41.4(4) . . . . ?
Ge1 Zn1 Ge2 C34 159.2(4) . . . . ?
N2 Ge1 N1 C1 -6.4(8) . . . . ?
C16 Ge1 N1 C1 -113.4(8) . . . . ?
Zn1 Ge1 N1 C1 105.4(7) . . . . ?
N2 Ge1 N1 C8 -169.6(9) . . . . ?
C16 Ge1 N1 C8 83.4(9) . . . . ?
Zn1 Ge1 N1 C8 -57.8(9) . . . . ?
N1 Ge1 N2 C7 5.4(8) . . . . ?
C16 Ge1 N2 C7 106.8(8) . . . . ?
Zn1 Ge1 N2 C7 -108.2(8) . . . . ?
N1 Ge1 N2 C9 171.6(9) . . . . ?
C16 Ge1 N2 C9 -87.0(9) . . . . ?
Zn1 Ge1 N2 C9 58.0(8) . . . . ?
N4 Ge2 N3 C19 -3.1(8) . . . . ?
C34 Ge2 N3 C19 -107.1(8) . . . . ?
Zn1 Ge2 N3 C19 116.3(7) . . . . ?
N4 Ge2 N3 C26 179.7(10) . . . . ?
C34 Ge2 N3 C26 75.7(10) . . . . ?
Zn1 Ge2 N3 C26 -60.9(10) . . . . ?
N3 Ge2 N4 C25 5.0(8) . . . . ?
C34 Ge2 N4 C25 107.5(9) . . . . ?
Zn1 Ge2 N4 C25 -123.0(7) . . . . ?
N3 Ge2 N4 C27 172.1(9) . . . . ?
C34 Ge2 N4 C27 -85.4(9) . . . . ?
Zn1 Ge2 N4 C27 44.2(9) . . . . ?
N1 Ge1 C16 C17 -172.7(10) . . . . ?
N2 Ge1 C16 C17 100.6(10) . . . . ?
Zn1 Ge1 C16 C17 -38.1(11) . . . . ?
N1 Ge1 C16 C18 57.7(9) . . . . ?
N2 Ge1 C16 C18 -28.9(10) . . . . ?
Zn1 Ge1 C16 C18 -167.7(7) . . . . ?
N4 Ge2 C34 C35 -45.9(10) . . . . ?
N3 Ge2 C34 C35 39.1(10) . . . . ?
Zn1 Ge2 C34 C35 -177.8(8) . . . . ?
N4 Ge2 C34 C36 -173.9(8) . . . . ?
N3 Ge2 C34 C36 -88.9(9) . . . . ?
Zn1 Ge2 C34 C36 54.2(9) . . . . ?
C9 N2 C7 C6 10.1(17) . . . . ?
Ge1 N2 C7 C6 175.4(9) . . . . ?
C9 N2 C7 C1 -168.9(10) . . . . ?
Ge1 N2 C7 C1 -3.5(12) . . . . ?
N2 C7 C6 C5 -178.2(13) . . . . ?
C1 C7 C6 C5 1(2) . . . . ?
C27 N4 C25 C24 7.0(18) . . . . ?
Ge2 N4 C25 C24 173.6(9) . . . . ?
C27 N4 C25 C19 -172.3(10) . . . . ?
Ge2 N4 C25 C19 -5.7(12) . . . . ?
C1 N1 C8 C10 79.5(15) . . . . ?
Ge1 N1 C8 C10 -118.6(11) . . . . ?
C8 N1 C1 C2 -6.4(16) . . . . ?
Ge1 N1 C1 C2 -169.4(8) . . . . ?
C8 N1 C1 C7 169.1(10) . . . . ?
Ge1 N1 C1 C7 6.1(12) . . . . ?
C3 C2 C1 N1 -178.7(12) . . . . ?
C3 C2 C1 C7 6(2) . . . . ?
N2 C7 C1 N1 -1.7(14) . . . . ?
C6 C7 C1 N1 179.4(10) . . . . ?
N2 C7 C1 C2 173.6(10) . . . . ?
C6 C7 C1 C2 -5.3(18) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
N1 C8 C10 C12 64.0(15) . . . . ?
N1 C8 C10 C13 -171.7(12) . . . . ?
C23 C22 C21 C20 1(2) . . . . ?
C26 N3 C19 C20 -2.1(17) . . . . ?
Ge2 N3 C19 C20 -179.2(9) . . . . ?
C26 N3 C19 C25 178.0(11) . . . . ?
Ge2 N3 C19 C25 0.9(12) . . . . ?
N4 C25 C19 N3 3.0(13) . . . . ?
C24 C25 C19 N3 -176.3(11) . . . . ?
N4 C25 C19 C20 -176.8(11) . . . . ?
C24 C25 C19 C20 3.9(18) . . . . ?
C7 N2 C9 C11 -106.4(13) . . . . ?
Ge1 N2 C9 C11 88.9(11) . . . . ?
N4 C25 C24 C23 -177.5(14) . . . . ?
C19 C25 C24 C23 2(2) . . . . ?
C7 C6 C5 C4 0(3) . . . . ?
C22 C21 C20 C19 4(3) . . . . ?
N3 C19 C20 C21 173.0(13) . . . . ?
C25 C19 C20 C21 -7(2) . . . . ?
C25 N4 C27 C29 -100.1(13) . . . . ?
Ge2 N4 C27 C29 93.6(12) . . . . ?
C19 N3 C26 C28 -70.6(16) . . . . ?
Ge2 N3 C26 C28 106.3(11) . . . . ?
C30 C28 C26 N3 -175.9(12) . . . . ?
C31 C28 C26 N3 -50.4(16) . . . . ?
N4 C27 C29 C32 55.4(16) . . . . ?
N4 C27 C29 C33 -176.5(12) . . . . ?
C21 C22 C23 C24 -1(3) . . . . ?
C25 C24 C23 C22 -3(3) . . . . ?
N2 C9 C11 C14 -175.1(12) . . . . ?
N2 C9 C11 C15 63.8(15) . . . . ?
C6 C5 C4 C3 3(3) . . . . ?
C2 C3 C4 C5 -5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.186
####################################################################### 
# 
# 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_PM126_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1950533'
loop_
_audit_author_name
_audit_author_address
'Soumen Sinhababu'
;IIT Delhi
India
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H58 Cd2 Cl4 Ge2 N4, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H62 Cd2 Cl8 Ge2 N4'
_chemical_formula_weight         1228.56

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.5950(9)
_cell_length_b                   14.9960(10)
_cell_length_c                   14.4998(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.891(2)
_cell_angle_gamma                90
_cell_volume                     2620.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      26.34

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             1.228
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.373
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.701
_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            38605
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.000
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4607
_reflns_number_gt                3198
_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)+(0.0605P)²+2.1172P] 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         4607
_refine_ls_number_parameters     250
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001

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
Cd1 Cd 0.43623(4) 0.41360(3) 0.41109(3) 0.05986(17) Uani 1 1 d . . . . .
Ge1 Ge 0.57099(6) 0.29551(4) 0.38106(5) 0.0580(2) Uani 1 1 d . . . . .
Cl1 Cl 0.23913(17) 0.42783(13) 0.34849(17) 0.0977(6) Uani 1 1 d . . . . .
Cl2 Cl 0.47573(17) 0.43166(9) 0.59474(11) 0.0751(5) Uani 1 1 d . . . . .
N1 N 0.5254(4) 0.1812(3) 0.3268(4) 0.0621(13) Uani 1 1 d . . . . .
N2 N 0.6178(4) 0.3095(3) 0.2686(3) 0.0542(11) Uani 1 1 d . . . . .
C19 C 0.6927(14) 0.2320(14) 0.5695(11) 0.310(12) Uani 1 1 d D U . . .
H19A H 0.7333 0.1842 0.6081 0.465 Uiso 1 1 calc R U . . .
H19B H 0.6148 0.2191 0.5522 0.465 Uiso 1 1 calc R U . . .
H19C H 0.7074 0.2866 0.6056 0.465 Uiso 1 1 calc R U . . .
C1 C 0.5592(5) 0.1608(3) 0.2499(4) 0.0564(14) Uani 1 1 d . . . . .
C2 C 0.5405(6) 0.0762(4) 0.2062(5) 0.0740(19) Uani 1 1 d . . . . .
H2 H 0.4992 0.0378 0.2327 0.089 Uiso 1 1 calc R U . . .
C3 C 0.5728(7) 0.0403(4) 0.1311(6) 0.084(2) Uani 1 1 d . . . . .
H3 H 0.5498 -0.0181 0.1151 0.101 Uiso 1 1 calc R U . . .
C4 C 0.6330(7) 0.0769(5) 0.0769(6) 0.092(2) Uani 1 1 d . . . . .
H4 H 0.6471 0.0404 0.0300 0.111 Uiso 1 1 calc R U . . .
C5 C 0.6753(6) 0.1615(5) 0.0834(5) 0.084(2) Uani 1 1 d . . . . .
H5 H 0.7151 0.1750 0.0402 0.100 Uiso 1 1 calc R U . . .
C6 C 0.6674(5) 0.2292(4) 0.1445(5) 0.0693(17) Uani 1 1 d . . . . .
H6 H 0.7023 0.2816 0.1353 0.083 Uiso 1 1 calc R U . . .
C7 C 0.6169(4) 0.2340(4) 0.2178(4) 0.0534(13) Uani 1 1 d . . . . .
C8 C 0.6624(5) 0.3939(3) 0.2453(4) 0.0589(15) Uani 1 1 d . . . . .
H8A H 0.7357 0.3829 0.2387 0.071 Uiso 1 1 calc R U . . .
H8B H 0.6709 0.4344 0.2992 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5935(6) 0.4396(4) 0.1551(5) 0.0698(17) Uani 1 1 d . . . . .
H9 H 0.5882 0.3996 0.1004 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6543(7) 0.5235(5) 0.1402(6) 0.113(3) Uani 1 1 d . . . . .
H10A H 0.6166 0.5495 0.0789 0.169 Uiso 1 1 calc R U . . .
H10B H 0.7289 0.5085 0.1417 0.169 Uiso 1 1 calc R U . . .
H10C H 0.6558 0.5654 0.1906 0.169 Uiso 1 1 calc R U . . .
C11 C 0.4780(7) 0.4595(6) 0.1585(5) 0.101(2) Uani 1 1 d . . . . .
H11A H 0.4810 0.5008 0.2098 0.152 Uiso 1 1 calc R U . . .
H11B H 0.4430 0.4053 0.1696 0.152 Uiso 1 1 calc R U . . .
H11C H 0.4360 0.4852 0.0983 0.152 Uiso 1 1 calc R U . . .
C12 C 0.4764(7) 0.1160(4) 0.3773(6) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.5074 0.0580 0.3705 0.101 Uiso 1 1 calc R U . . .
H12B H 0.4998 0.1308 0.4454 0.101 Uiso 1 1 calc R U . . .
C13 C 0.3603(8) 0.1079(8) 0.3483(10) 0.172(6) Uani 1 1 d . . . . .
H13 H 0.3454 0.0810 0.2842 0.207 Uiso 1 1 calc R U . . .
C14 C 0.3255(9) 0.0326(8) 0.4073(9) 0.182(6) Uani 1 1 d . . . . .
H14A H 0.3809 -0.0134 0.4211 0.274 Uiso 1 1 calc R U . . .
H14B H 0.2556 0.0081 0.3705 0.274 Uiso 1 1 calc R U . . .
H14C H 0.3186 0.0567 0.4666 0.274 Uiso 1 1 calc R U . . .
C15 C 0.2855(8) 0.1795(6) 0.3314(11) 0.170(5) Uani 1 1 d . . . . .
H15A H 0.2965 0.2133 0.3897 0.255 Uiso 1 1 calc R U . . .
H15B H 0.2109 0.1570 0.3111 0.255 Uiso 1 1 calc R U . . .
H15C H 0.2979 0.2171 0.2820 0.255 Uiso 1 1 calc R U . . .
C16 C 0.7298(14) 0.2418(12) 0.4763(8) 0.266(12) Uani 1 1 d D U . . .
C17 C 0.7622(12) 0.3355(11) 0.5044(8) 0.233(9) Uani 1 1 d . . . . .
H17A H 0.8143 0.3364 0.5677 0.350 Uiso 1 1 calc R U . . .
H17B H 0.6975 0.3692 0.5047 0.350 Uiso 1 1 calc R U . . .
H17C H 0.7957 0.3613 0.4591 0.350 Uiso 1 1 calc R U . . .
Cl3 Cl -0.0636(2) 0.34817(18) 0.1494(2) 0.1299(9) Uani 1 1 d . . . . .
Cl4 Cl -0.0365(3) 0.2710(2) 0.3361(2) 0.1492(10) Uani 1 1 d . . . . .
C18 C 0.0152(8) 0.2792(6) 0.2351(7) 0.116(3) Uani 1 1 d . . . . .
H18A H 0.0908 0.3015 0.2559 0.139 Uiso 1 1 calc R U . . .
H18B H 0.0165 0.2204 0.2076 0.139 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
Cd1 Cl1 2.392(2) . ?
Cd1 Ge1 2.5760(7) . ?
Cd1 Cl2 2.5772(16) . ?
Cd1 Cl2 2.5838(14) 3_666 ?
Ge1 N2 1.900(4) . ?
Ge1 N1 1.903(5) . ?
Ge1 C16 2.225(18) . ?
Cl2 Cd1 2.5838(14) 3_666 ?
N1 C1 1.339(7) . ?
N1 C12 1.462(7) . ?
N2 C7 1.349(6) . ?
N2 C8 1.463(6) . ?
C19 C16 1.559(15) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1 C2 1.408(7) . ?
C1 C7 1.465(8) . ?
C2 C3 1.378(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.356(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.370(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(8) . ?
C6 H6 0.9300 . ?
C8 C9 1.508(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C11 1.500(9) . ?
C9 C10 1.521(9) . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.403(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C15 1.402(13) . ?
C13 C14 1.555(12) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.49(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
Cl3 C18 1.698(9) . ?
Cl4 C18 1.772(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
Cl1 Cd1 Ge1 131.24(5) . . ?
Cl1 Cd1 Cl2 104.49(7) . . ?
Ge1 Cd1 Cl2 107.94(5) . . ?
Cl1 Cd1 Cl2 108.38(7) . 3_666 ?
Ge1 Cd1 Cl2 107.57(5) . 3_666 ?
Cl2 Cd1 Cl2 89.06(5) . 3_666 ?
N2 Ge1 N1 82.92(19) . . ?
N2 Ge1 C16 97.2(4) . . ?
N1 Ge1 C16 92.2(4) . . ?
N2 Ge1 Cd1 116.92(13) . . ?
N1 Ge1 Cd1 123.67(15) . . ?
C16 Ge1 Cd1 131.4(5) . . ?
Cd1 Cl2 Cd1 90.94(5) . 3_666 ?
C1 N1 C12 123.1(5) . . ?
C1 N1 Ge1 114.8(4) . . ?
C12 N1 Ge1 121.1(4) . . ?
C7 N2 C8 122.9(5) . . ?
C7 N2 Ge1 114.8(4) . . ?
C8 N2 Ge1 121.9(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C1 C2 121.9(6) . . ?
N1 C1 C7 113.6(5) . . ?
C2 C1 C7 124.5(6) . . ?
C3 C2 C1 131.2(7) . . ?
C3 C2 H2 114.4 . . ?
C1 C2 H2 114.4 . . ?
C4 C3 C2 130.0(6) . . ?
C4 C3 H3 115.0 . . ?
C2 C3 H3 115.0 . . ?
C3 C4 C5 127.5(7) . . ?
C3 C4 H4 116.3 . . ?
C5 C4 H4 116.3 . . ?
C6 C5 C4 129.1(7) . . ?
C6 C5 H5 115.5 . . ?
C4 C5 H5 115.5 . . ?
C5 C6 C7 132.0(7) . . ?
C5 C6 H6 114.0 . . ?
C7 C6 H6 114.0 . . ?
N2 C7 C6 121.9(5) . . ?
N2 C7 C1 112.4(5) . . ?
C6 C7 C1 125.7(5) . . ?
N2 C8 C9 115.4(5) . . ?
N2 C8 H8A 108.4 . . ?
C9 C8 H8A 108.4 . . ?
N2 C8 H8B 108.4 . . ?
C9 C8 H8B 108.4 . . ?
H8A C8 H8B 107.5 . . ?
C11 C9 C8 112.4(5) . . ?
C11 C9 C10 111.9(6) . . ?
C8 C9 C10 108.2(6) . . ?
C11 C9 H9 108.1 . . ?
C8 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N1 117.5(7) . . ?
C13 C12 H12A 107.9 . . ?
N1 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
N1 C12 H12B 107.9 . . ?
H12A C12 H12B 107.2 . . ?
C12 C13 C15 125.1(10) . . ?
C12 C13 C14 109.4(8) . . ?
C15 C13 C14 111.7(10) . . ?
C12 C13 H13 102.5 . . ?
C15 C13 H13 102.5 . . ?
C14 C13 H13 102.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C17 88.8(13) . . ?
C19 C16 Ge1 97.5(12) . . ?
C17 C16 Ge1 87.3(11) . . ?
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 . . ?
Cl3 C18 Cl4 111.8(5) . . ?
Cl3 C18 H18A 109.3 . . ?
Cl4 C18 H18A 109.3 . . ?
Cl3 C18 H18B 109.3 . . ?
Cl4 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?

_refine_diff_density_max         1.154
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_sb141m
_database_code_depnum_ccdc_archive 'CCDC 1862718'
loop_
_audit_author_name
_audit_author_address
'Soumen Sinhababu'
;IIT Delhi
India
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 Cl4 Ge2 N4 Se2 Zn2'
_chemical_formula_sum            'C36 H60 Cl4 Ge2 N4 Se2 Zn2'
_chemical_formula_weight         1124.60

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.268(2)
_cell_length_b                   11.193(2)
_cell_length_c                   12.837(3)
_cell_angle_alpha                87.685(4)
_cell_angle_beta                 79.561(5)
_cell_angle_gamma                75.846(5)
_cell_volume                     1406.9(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    619
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      18.88

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             564.0
_exptl_transmission_factor_min   0.374
_exptl_transmission_factor_max   0.600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.408
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7145
_diffrn_reflns_av_unetI/netI     0.1692
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.876
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             4874
_reflns_number_gt                2799
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0783P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4874
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0807
_refine_ls_wR_factor_ref         0.1871
_refine_ls_wR_factor_gt          0.1692
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_restrained_S_all      0.918
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.22200(12) 0.28349(10) 0.16709(9) 0.0312(3) Uani 1 1 d . . . . .
Se1 Se 0.14203(12) 0.24872(10) 0.01926(9) 0.0381(4) Uani 1 1 d . . . . .
Zn1 Zn 0.11722(12) 0.04210(10) 0.04867(9) 0.0268(3) Uani 1 1 d . . . . .
Cl1 Cl 0.2581(3) -0.1029(2) 0.1245(2) 0.0393(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1060(3) -0.0286(2) -0.12031(19) 0.0295(6) Uani 1 1 d . . . . .
C1 C 0.3786(11) 0.4503(10) 0.1498(8) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.4203(11) 0.5605(9) 0.1382(7) 0.029(3) Uani 1 1 d . . . . .
H2 H 0.3481 0.6301 0.1427 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5473(14) 0.5877(10) 0.1212(7) 0.039(3) Uani 1 1 d . . . . .
H3 H 0.5451 0.6713 0.1159 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6759(12) 0.5111(11) 0.1109(8) 0.037(3) Uani 1 1 d . . . . .
H4 H 0.7499 0.5469 0.1015 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7015(11) 0.3845(10) 0.1138(8) 0.036(3) Uani 1 1 d . . . . .
H5 H 0.7939 0.3454 0.1034 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6168(11) 0.3046(9) 0.1292(8) 0.030(3) Uani 1 1 d . . . . .
H6 H 0.6612 0.2216 0.1307 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4754(10) 0.3286(9) 0.1428(7) 0.022(2) Uani 1 1 d . . . . .
C8 C 0.1308(11) 0.5511(10) 0.1646(9) 0.041(3) Uani 1 1 d . . . . .
H8A H 0.0666 0.5295 0.1263 0.050 Uiso 1 1 calc R U . . .
H8B H 0.1642 0.6173 0.1265 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4848(11) 0.1034(9) 0.1493(9) 0.035(3) Uani 1 1 d . . . . .
H9A H 0.5760 0.0952 0.1088 0.042 Uiso 1 1 calc R U . . .
H9B H 0.4375 0.0592 0.1113 0.042 Uiso 1 1 calc R U . . .
C10 C 0.0569(11) 0.5968(10) 0.2739(9) 0.039(3) Uani 1 1 d . . . . .
H10 H 0.0222 0.5295 0.3108 0.047 Uiso 1 1 calc R U . . .
C11 C 0.4960(14) 0.0426(10) 0.2570(10) 0.052(3) Uani 1 1 d . . . . .
H11 H 0.4019 0.0462 0.2916 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1469(13) 0.6368(11) 0.3413(9) 0.053(4) Uani 1 1 d . . . . .
H12A H 0.2179 0.5671 0.3541 0.079 Uiso 1 1 calc R U . . .
H12B H 0.0926 0.6692 0.4077 0.079 Uiso 1 1 calc R U . . .
H12C H 0.1869 0.6992 0.3046 0.079 Uiso 1 1 calc R U . . .
C13 C -0.0653(13) 0.7024(11) 0.2620(9) 0.057(4) Uani 1 1 d . . . . .
H13A H -0.1135 0.7323 0.3308 0.086 Uiso 1 1 calc R U . . .
H13B H -0.1252 0.6736 0.2251 0.086 Uiso 1 1 calc R U . . .
H13C H -0.0342 0.7679 0.2225 0.086 Uiso 1 1 calc R U . . .
C14 C 0.5545(17) 0.1056(15) 0.3322(11) 0.089(5) Uani 1 1 d . . . . .
H14A H 0.5439 0.0673 0.4005 0.133 Uiso 1 1 calc R U . . .
H14B H 0.5073 0.1911 0.3385 0.133 Uiso 1 1 calc R U . . .
H14C H 0.6497 0.0987 0.3057 0.133 Uiso 1 1 calc R U . . .
C15 C 0.5641(14) -0.0920(12) 0.2442(12) 0.068(4) Uani 1 1 d . . . . .
H15A H 0.5176 -0.1299 0.2014 0.102 Uiso 1 1 calc R U . . .
H15B H 0.5607 -0.1304 0.3126 0.102 Uiso 1 1 calc R U . . .
H15C H 0.6575 -0.1019 0.2104 0.102 Uiso 1 1 calc R U . . .
C16 C 0.1244(12) 0.2337(11) 0.3005(9) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.1515 0.1435 0.3020 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1693(14) 0.2791(12) 0.3967(9) 0.058(4) Uani 1 1 d . . . . .
H17A H 0.1342 0.3666 0.4041 0.087 Uiso 1 1 calc R U . . .
H17B H 0.2671 0.2597 0.3865 0.087 Uiso 1 1 calc R U . . .
H17C H 0.1345 0.2392 0.4596 0.087 Uiso 1 1 calc R U . . .
C18 C -0.0286(12) 0.2682(10) 0.3068(9) 0.048(3) Uani 1 1 d . . . . .
H18A H -0.0713 0.2373 0.3715 0.073 Uiso 1 1 calc R U . . .
H18B H -0.0514 0.2330 0.2476 0.073 Uiso 1 1 calc R U . . .
H18C H -0.0601 0.3563 0.3052 0.073 Uiso 1 1 calc R U . . .
N1 N 0.2465(8) 0.4433(7) 0.1663(6) 0.0244(14) Uani 1 1 d . . . . .
N2 N 0.4137(8) 0.2334(7) 0.1543(6) 0.0244(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.866(7) . ?
Ge1 N2 1.889(8) . ?
Ge1 C16 1.955(10) . ?
Ge1 Se1 2.2821(17) . ?
Se1 Zn1 2.3957(16) . ?
Zn1 Cl1 2.216(3) . ?
Zn1 Cl2 2.349(3) 2 ?
Zn1 Cl2 2.370(3) . ?
Cl2 Zn1 2.349(3) 2 ?
C1 N1 1.356(12) . ?
C1 C2 1.395(13) . ?
C1 C7 1.472(14) . ?
C2 C3 1.389(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.390(13) . ?
C6 H6 0.9300 . ?
C7 N2 1.357(11) . ?
C8 N1 1.474(13) . ?
C8 C10 1.513(14) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.458(12) . ?
C9 C11 1.526(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C13 1.525(15) . ?
C10 C12 1.525(15) . ?
C10 H10 0.9800 . ?
C11 C15 1.500(16) . ?
C11 C14 1.505(17) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.510(15) . ?
C16 C17 1.540(15) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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
N1 Ge1 N2 85.1(3) . . ?
N1 Ge1 C16 114.9(4) . . ?
N2 Ge1 C16 113.4(4) . . ?
N1 Ge1 Se1 110.5(3) . . ?
N2 Ge1 Se1 114.2(2) . . ?
C16 Ge1 Se1 115.1(4) . . ?
Ge1 Se1 Zn1 101.44(6) . . ?
Cl1 Zn1 Cl2 107.30(10) . 2 ?
Cl1 Zn1 Cl2 108.97(11) . . ?
Cl2 Zn1 Cl2 93.07(9) 2 . ?
Cl1 Zn1 Se1 124.07(9) . . ?
Cl2 Zn1 Se1 114.12(9) 2 . ?
Cl2 Zn1 Se1 104.67(8) . . ?
Zn1 Cl2 Zn1 86.93(9) 2 . ?
N1 C1 C2 124.1(10) . . ?
N1 C1 C7 113.0(9) . . ?
C2 C1 C7 122.9(10) . . ?
C3 C2 C1 133.2(11) . . ?
C3 C2 H2 113.4 . . ?
C1 C2 H2 113.4 . . ?
C4 C3 C2 130.4(10) . . ?
C4 C3 H3 114.8 . . ?
C2 C3 H3 114.8 . . ?
C3 C4 C5 123.9(10) . . ?
C3 C4 H4 118.1 . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C6 132.4(11) . . ?
C4 C5 H5 113.8 . . ?
C6 C5 H5 113.8 . . ?
C5 C6 C7 130.1(10) . . ?
C5 C6 H6 115.0 . . ?
C7 C6 H6 115.0 . . ?
N2 C7 C6 119.6(9) . . ?
N2 C7 C1 113.4(9) . . ?
C6 C7 C1 127.0(9) . . ?
N1 C8 C10 113.4(9) . . ?
N1 C8 H8A 108.9 . . ?
C10 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C10 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N2 C9 C11 114.5(8) . . ?
N2 C9 H9A 108.6 . . ?
C11 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C11 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C8 C10 C13 108.5(9) . . ?
C8 C10 C12 113.9(10) . . ?
C13 C10 C12 110.6(10) . . ?
C8 C10 H10 107.9 . . ?
C13 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C15 C11 C14 112.4(11) . . ?
C15 C11 C9 110.8(10) . . ?
C14 C11 C9 116.6(11) . . ?
C15 C11 H11 105.3 . . ?
C14 C11 H11 105.3 . . ?
C9 C11 H11 105.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C17 112.8(10) . . ?
C18 C16 Ge1 112.7(8) . . ?
C17 C16 Ge1 111.6(8) . . ?
C18 C16 H16 106.4 . . ?
C17 C16 H16 106.4 . . ?
Ge1 C16 H16 106.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 N1 C8 123.6(8) . . ?
C1 N1 Ge1 114.6(7) . . ?
C8 N1 Ge1 120.9(7) . . ?
C7 N2 C9 125.0(9) . . ?
C7 N2 Ge1 113.6(7) . . ?
C9 N2 Ge1 121.3(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 180.0(10) . . . . ?
C7 C1 C2 C3 -1.6(17) . . . . ?
C1 C2 C3 C4 -0.5(19) . . . . ?
C2 C3 C4 C5 1.6(18) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C5 C6 C7 N2 178.4(10) . . . . ?
C5 C6 C7 C1 -3.6(17) . . . . ?
N1 C1 C7 N2 0.0(12) . . . . ?
C2 C1 C7 N2 -178.7(9) . . . . ?
N1 C1 C7 C6 -178.2(9) . . . . ?
C2 C1 C7 C6 3.2(16) . . . . ?
N1 C8 C10 C13 -176.4(9) . . . . ?
N1 C8 C10 C12 60.0(12) . . . . ?
N2 C9 C11 C15 177.1(10) . . . . ?
N2 C9 C11 C14 -52.6(15) . . . . ?
C2 C1 N1 C8 5.5(15) . . . . ?
C7 C1 N1 C8 -173.1(9) . . . . ?
C2 C1 N1 Ge1 174.9(8) . . . . ?
C7 C1 N1 Ge1 -3.7(10) . . . . ?
C10 C8 N1 C1 -101.3(11) . . . . ?
C10 C8 N1 Ge1 90.0(10) . . . . ?
N2 Ge1 N1 C1 4.7(7) . . . . ?
C16 Ge1 N1 C1 118.3(7) . . . . ?
Se1 Ge1 N1 C1 -109.4(6) . . . . ?
N2 Ge1 N1 C8 174.3(8) . . . . ?
C16 Ge1 N1 C8 -72.1(9) . . . . ?
Se1 Ge1 N1 C8 60.3(7) . . . . ?
C6 C7 N2 C9 -2.6(14) . . . . ?
C1 C7 N2 C9 179.1(9) . . . . ?
C6 C7 N2 Ge1 -178.0(7) . . . . ?
C1 C7 N2 Ge1 3.7(10) . . . . ?
C11 C9 N2 C7 98.1(11) . . . . ?
C11 C9 N2 Ge1 -86.9(11) . . . . ?
N1 Ge1 N2 C7 -4.6(7) . . . . ?
C16 Ge1 N2 C7 -119.7(7) . . . . ?
Se1 Ge1 N2 C7 105.6(6) . . . . ?
N1 Ge1 N2 C9 179.8(8) . . . . ?
C16 Ge1 N2 C9 64.7(8) . . . . ?
Se1 Ge1 N2 C9 -69.9(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9B Cl1 0.97 2.87 3.716(11) 146.9 .
C6 H6 Cl2 0.93 2.79 3.643(11) 152.9 2_655
C2 H2 Cl1 0.93 2.92 3.739(11) 148.0 1_565
C9 H9B Cl1 0.97 2.87 3.716(11) 146.9 .
C6 H6 Cl2 0.93 2.79 3.643(11) 152.9 2_655
C2 H2 Cl1 0.93 2.92 3.739(11) 148.0 1_565
C2 H2 Cl1 0.93 2.92 3.739(11) 148.0 1_565
C6 H6 Cl2 0.93 2.79 3.643(11) 152.9 2_655
C9 H9B Cl1 0.97 2.87 3.716(11) 146.9 .
C2 H2 Cl1 0.93 2.92 3.739(11) 148.0 1_565
C6 H6 Cl2 0.93 2.79 3.643(11) 152.9 2_655
C9 H9B Cl1 0.97 2.87 3.716(11) 146.9 .
C2 H2 Cl1 0.93 2.92 3.739(11) 148.0 1_565
C6 H6 Cl2 0.93 2.79 3.643(11) 152.9 2_655
C9 H9B Cl1 0.97 2.87 3.716(11) 146.9 .

_refine_diff_density_max         1.011
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.156

_shelxl_version_number           2014-3

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.035 0.035 0.500 355 129 ' '
_platon_squeeze_details          
;
;


