# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_Cj1491
_database_code_depnum_ccdc_archive 'CCDC 2084560'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H92 Ge2 N4 Si4'
_chemical_formula_weight         982.79

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.9765(10)
_cell_length_b                   12.1182(16)
_cell_length_c                   15.347(2)
_cell_angle_alpha                111.399(5)
_cell_angle_beta                 103.493(5)
_cell_angle_gamma                91.681(5)
_cell_volume                     1332.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4854
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.253
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14091
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.647
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             4854
_reflns_number_gt                4126
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0525P)²+5.2753P] 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         4854
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.44096(6) 0.98092(4) 0.23373(3) 0.01732(16) Uani 1 1 d . . . . .
Si1 Si 0.65697(15) 1.23476(10) 0.33121(9) 0.0133(3) Uani 1 1 d . . . . .
N1 N 0.5674(4) 1.1086(3) 0.3451(2) 0.0122(7) Uani 1 1 d . . . . .
C1 C 0.6780(6) 1.1851(4) 0.2017(3) 0.0192(10) Uani 1 1 d . . . . .
H1 H 0.702709 1.100283 0.183193 0.023 Uiso 1 1 calc R U . . .
Si2 Si 0.16369(15) 0.76483(10) 0.17363(8) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.3264(5) 0.8731(3) 0.2692(2) 0.0137(7) Uani 1 1 d . . . . .
C2 C 0.5161(6) 1.1840(4) 0.1241(3) 0.0233(10) Uani 1 1 d . . . . .
H2A H 0.490309 1.266035 0.136168 0.035 Uiso 1 1 calc R U . . .
H2B H 0.417003 1.136693 0.126753 0.035 Uiso 1 1 calc R U . . .
H2C H 0.537629 1.148585 0.059864 0.035 Uiso 1 1 calc R U . . .
C3 C 0.8340(6) 1.2544(5) 0.1925(4) 0.0263(11) Uani 1 1 d . . . . .
H3A H 0.839948 1.223372 0.124845 0.039 Uiso 1 1 calc R U . . .
H3B H 0.941641 1.244469 0.233772 0.039 Uiso 1 1 calc R U . . .
H3C H 0.819599 1.339393 0.212992 0.039 Uiso 1 1 calc R U . . .
C4 C 0.5185(6) 1.3613(4) 0.3624(3) 0.0188(9) Uani 1 1 d . . . . .
H4 H 0.527861 1.386910 0.433289 0.023 Uiso 1 1 calc R U . . .
C5 C 0.3236(6) 1.3263(4) 0.3107(4) 0.0238(10) Uani 1 1 d . . . . .
H5A H 0.258952 1.390745 0.340755 0.036 Uiso 1 1 calc R U . . .
H5B H 0.282301 1.252857 0.316331 0.036 Uiso 1 1 calc R U . . .
H5C H 0.305352 1.312973 0.242028 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5895(7) 1.4707(4) 0.3487(4) 0.0293(12) Uani 1 1 d . . . . .
H6A H 0.582818 1.450413 0.279946 0.044 Uiso 1 1 calc R U . . .
H6B H 0.710927 1.495958 0.386761 0.044 Uiso 1 1 calc R U . . .
H6C H 0.520406 1.535971 0.370651 0.044 Uiso 1 1 calc R U . . .
C7 C 0.8818(5) 1.2928(4) 0.4173(3) 0.0176(9) Uani 1 1 d . . . . .
H7 H 0.935598 1.348823 0.394166 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8902(6) 1.3654(5) 0.5237(4) 0.0297(12) Uani 1 1 d . . . . .
H8A H 0.841917 1.314132 0.551022 0.045 Uiso 1 1 calc R U . . .
H8B H 0.822566 1.432521 0.528127 0.045 Uiso 1 1 calc R U . . .
H8C H 1.011428 1.395873 0.560132 0.045 Uiso 1 1 calc R U . . .
C9 C 1.0006(6) 1.1934(5) 0.4104(4) 0.0263(11) Uani 1 1 d . . . . .
H9A H 1.120809 1.229531 0.444862 0.040 Uiso 1 1 calc R U . . .
H9B H 0.993670 1.146551 0.342178 0.040 Uiso 1 1 calc R U . . .
H9C H 0.962708 1.141137 0.439959 0.040 Uiso 1 1 calc R U . . .
C10 C 0.5949(5) 1.1167(4) 0.4434(3) 0.0121(8) Uani 1 1 d . . . . .
C11 C 0.5215(5) 1.1989(4) 0.5098(3) 0.0130(9) Uani 1 1 d . . . . .
H11 H 0.452173 1.252585 0.490461 0.016 Uiso 1 1 calc R U . . .
C12 C 0.6987(5) 1.0408(4) 0.4754(3) 0.0128(8) Uani 1 1 d . . . . .
H12 H 0.752239 0.985144 0.432011 0.015 Uiso 1 1 calc R U . . .
C13 C 0.3512(5) 0.8741(4) 0.3656(3) 0.0120(8) Uani 1 1 d . . . . .
C14 C 0.2753(5) 0.9547(4) 0.4313(3) 0.0122(8) Uani 1 1 d . . . . .
H14 H 0.204359 1.007386 0.411543 0.015 Uiso 1 1 calc R U . . .
C15 C 0.4513(5) 0.7966(4) 0.3961(3) 0.0143(9) Uani 1 1 d . . . . .
H15 H 0.502064 0.739631 0.351893 0.017 Uiso 1 1 calc R U . . .
C16 C 0.0569(6) 0.8348(4) 0.0855(3) 0.0202(10) Uani 1 1 d . . . . .
H16 H 0.149259 0.851651 0.056180 0.024 Uiso 1 1 calc R U . . .
C17 C -0.0119(8) 0.9541(5) 0.1292(4) 0.0334(13) Uani 1 1 d . . . . .
H17A H -0.047817 0.987545 0.079420 0.050 Uiso 1 1 calc R U . . .
H17B H 0.080006 1.009961 0.183220 0.050 Uiso 1 1 calc R U . . .
H17C H -0.111694 0.941058 0.152845 0.050 Uiso 1 1 calc R U . . .
C18 C -0.0863(7) 0.7461(5) 0.0010(4) 0.0292(11) Uani 1 1 d . . . . .
H18A H -0.181506 0.727230 0.025719 0.044 Uiso 1 1 calc R U . . .
H18B H -0.038476 0.672736 -0.030176 0.044 Uiso 1 1 calc R U . . .
H18C H -0.130290 0.781925 -0.046386 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2593(6) 0.6316(4) 0.1008(3) 0.0159(9) Uani 1 1 d . . . . .
H19 H 0.158754 0.574106 0.051568 0.019 Uiso 1 1 calc R U . . .
C20 C 0.3747(6) 0.6626(4) 0.0433(3) 0.0222(10) Uani 1 1 d . . . . .
H20A H 0.473200 0.721665 0.088387 0.033 Uiso 1 1 calc R U . . .
H20B H 0.306455 0.695731 -0.001067 0.033 Uiso 1 1 calc R U . . .
H20C H 0.417890 0.590168 0.005983 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3577(6) 0.5638(4) 0.1587(3) 0.0227(10) Uani 1 1 d . . . . .
H21A H 0.376943 0.486470 0.114073 0.034 Uiso 1 1 calc R U . . .
H21B H 0.289455 0.550960 0.200404 0.034 Uiso 1 1 calc R U . . .
H21C H 0.470014 0.610486 0.198941 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0086(6) 0.7107(4) 0.2307(3) 0.0194(10) Uani 1 1 d . . . . .
H22 H 0.082756 0.700131 0.288686 0.023 Uiso 1 1 calc R U . . .
C23 C -0.1152(7) 0.7994(5) 0.2685(4) 0.0344(13) Uani 1 1 d . . . . .
H23A H -0.203837 0.802724 0.213533 0.052 Uiso 1 1 calc R U . . .
H23B H -0.049530 0.878872 0.306735 0.052 Uiso 1 1 calc R U . . .
H23C H -0.171513 0.773486 0.309308 0.052 Uiso 1 1 calc R U . . .
C24 C -0.0981(7) 0.5884(4) 0.1658(4) 0.0301(12) Uani 1 1 d . . . . .
H24A H -0.167437 0.563686 0.202037 0.045 Uiso 1 1 calc R U . . .
H24B H -0.019361 0.529201 0.145635 0.045 Uiso 1 1 calc R U . . .
H24C H -0.175602 0.594419 0.108301 0.045 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.873(3) . ?
Ge1 N2 1.876(3) . ?
Si1 N1 1.771(3) . ?
Si1 C7 1.897(4) . ?
Si1 C4 1.900(5) . ?
Si1 C1 1.905(5) . ?
N1 C10 1.439(5) . ?
C1 C2 1.535(6) . ?
C1 C3 1.544(6) . ?
C1 H1 1.0000 . ?
Si2 N2 1.779(4) . ?
Si2 C19 1.895(4) . ?
Si2 C22 1.899(4) . ?
Si2 C16 1.901(5) . ?
N2 C13 1.441(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.529(6) . ?
C4 C5 1.539(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.531(7) . ?
C7 C9 1.543(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.395(6) . ?
C10 C12 1.399(6) . ?
C11 C15 1.391(6) 2_676 ?
C11 H11 0.9500 . ?
C12 C14 1.378(6) 2_676 ?
C12 H12 0.9500 . ?
C13 C15 1.390(6) . ?
C13 C14 1.392(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.534(6) . ?
C16 C18 1.536(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.526(6) . ?
C19 C20 1.538(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.530(7) . ?
C22 C24 1.539(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 N2 109.77(15) . . ?
N1 Si1 C7 110.32(18) . . ?
N1 Si1 C4 110.68(18) . . ?
C7 Si1 C4 106.9(2) . . ?
N1 Si1 C1 107.77(19) . . ?
C7 Si1 C1 108.4(2) . . ?
C4 Si1 C1 112.8(2) . . ?
C10 N1 Si1 115.6(3) . . ?
C10 N1 Ge1 126.0(3) . . ?
Si1 N1 Ge1 118.36(18) . . ?
C2 C1 C3 108.4(4) . . ?
C2 C1 Si1 116.7(3) . . ?
C3 C1 Si1 113.3(3) . . ?
C2 C1 H1 105.9 . . ?
C3 C1 H1 105.9 . . ?
Si1 C1 H1 105.9 . . ?
N2 Si2 C19 111.95(18) . . ?
N2 Si2 C22 107.55(18) . . ?
C19 Si2 C22 108.5(2) . . ?
N2 Si2 C16 108.63(19) . . ?
C19 Si2 C16 106.1(2) . . ?
C22 Si2 C16 114.3(2) . . ?
C13 N2 Si2 118.0(3) . . ?
C13 N2 Ge1 126.5(3) . . ?
Si2 N2 Ge1 115.38(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 110.6(4) . . ?
C6 C4 Si1 112.1(3) . . ?
C5 C4 Si1 114.9(3) . . ?
C6 C4 H4 106.2 . . ?
C5 C4 H4 106.2 . . ?
Si1 C4 H4 106.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 109.7(4) . . ?
C8 C7 Si1 116.6(3) . . ?
C9 C7 Si1 112.4(3) . . ?
C8 C7 H7 105.7 . . ?
C9 C7 H7 105.7 . . ?
Si1 C7 H7 105.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 117.7(4) . . ?
C11 C10 N1 122.2(4) . . ?
C12 C10 N1 120.0(4) . . ?
C15 C11 C10 120.8(4) 2_676 . ?
C15 C11 H11 119.6 2_676 . ?
C10 C11 H11 119.6 . . ?
C14 C12 C10 121.2(4) 2_676 . ?
C14 C12 H12 119.4 2_676 . ?
C10 C12 H12 119.4 . . ?
C15 C13 C14 118.1(4) . . ?
C15 C13 N2 121.7(4) . . ?
C14 C13 N2 120.2(4) . . ?
C12 C14 C13 121.1(4) 2_676 . ?
C12 C14 H14 119.5 2_676 . ?
C13 C14 H14 119.5 . . ?
C13 C15 C11 121.0(4) . 2_676 ?
C13 C15 H15 119.5 . . ?
C11 C15 H15 119.5 2_676 . ?
C17 C16 C18 110.0(4) . . ?
C17 C16 Si2 116.5(3) . . ?
C18 C16 Si2 111.5(3) . . ?
C17 C16 H16 106.0 . . ?
C18 C16 H16 106.0 . . ?
Si2 C16 H16 106.0 . . ?
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 . . ?
C21 C19 C20 109.2(4) . . ?
C21 C19 Si2 115.0(3) . . ?
C20 C19 Si2 113.2(3) . . ?
C21 C19 H19 106.3 . . ?
C20 C19 H19 106.3 . . ?
Si2 C19 H19 106.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 108.7(4) . . ?
C23 C22 Si2 114.6(3) . . ?
C24 C22 Si2 114.3(3) . . ?
C23 C22 H22 106.2 . . ?
C24 C22 H22 106.2 . . ?
Si2 C22 H22 106.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         2.015
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_Cj1496
_database_code_depnum_ccdc_archive 'CCDC 2084564'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H76 N4 O'
_chemical_formula_weight         893.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.0278(2)
_cell_length_b                   18.3288(2)
_cell_length_c                   18.2050(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.2690(10)
_cell_angle_gamma                90
_cell_volume                     5346.78(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    18927
_cell_measurement_theta_min      4.4210
_cell_measurement_theta_max      77.5640

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.495
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.42718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40806
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         6.456
_diffrn_reflns_theta_max         67.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9685
_reflns_number_gt                8363
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0752P)²+5.7451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9685
_refine_ls_number_parameters     628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1737
_refine_ls_wR_factor_gt          0.1694
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.25550(8) 0.48805(8) 0.44490(7) 0.0189(3) Uani 1 1 d . . . . .
N1 N 0.22268(11) 0.69536(10) 0.35157(10) 0.0208(4) Uani 1 1 d . . . . .
C1 C 0.26310(15) 0.87681(13) 0.43208(13) 0.0297(5) Uani 1 1 d . . . . .
H1 H 0.235197 0.922218 0.437013 0.036 Uiso 1 1 calc R U . . .
N2 N 0.17410(11) 0.57795(10) 0.33701(10) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.34416(15) 0.86990(13) 0.45842(14) 0.0323(5) Uani 1 1 d . . . . .
H2 H 0.371766 0.910245 0.480920 0.039 Uiso 1 1 calc R U . . .
N3 N 0.28474(11) 0.27013(10) 0.37557(10) 0.0211(4) Uani 1 1 d . . . . .
C3 C 0.38489(14) 0.80371(13) 0.45177(13) 0.0287(5) Uani 1 1 d . . . . .
H3 H 0.440543 0.799130 0.470248 0.034 Uiso 1 1 calc R U . . .
N4 N 0.32473(11) 0.38620(10) 0.34674(10) 0.0207(4) Uani 1 1 d . . . . .
C4 C 0.34622(13) 0.74343(12) 0.41856(12) 0.0228(4) Uani 1 1 d . . . . .
H4 H 0.1578(17) 0.5398(16) 0.3595(15) 0.028(7) Uiso 1 1 d . . . . .
C5 C 0.26388(13) 0.75163(11) 0.39183(11) 0.0207(4) Uani 1 1 d . . . . .
H5 H 0.3405(16) 0.4265(16) 0.3658(15) 0.027(7) Uiso 1 1 d . . . . .
C6 C 0.22141(14) 0.81880(12) 0.39850(12) 0.0242(5) Uani 1 1 d . . . . .
C7 C 0.13187(15) 0.82533(13) 0.36983(13) 0.0297(5) Uani 1 1 d . . . . .
H7 H 0.104452 0.777309 0.379151 0.036 Uiso 1 1 calc R U . . .
C8 C 0.08100(18) 0.88306(19) 0.40976(17) 0.0489(7) Uani 1 1 d . . . . .
H8A H 0.102387 0.931688 0.398077 0.073 Uiso 1 1 calc R U . . .
H8B H 0.085709 0.874900 0.462891 0.073 Uiso 1 1 calc R U . . .
H8C H 0.022305 0.879581 0.393899 0.073 Uiso 1 1 calc R U . . .
C9 C 0.1285(2) 0.8371(2) 0.28751(16) 0.0549(9) Uani 1 1 d . . . . .
H9A H 0.070411 0.834650 0.269727 0.082 Uiso 1 1 calc R U . . .
H9B H 0.161207 0.799169 0.263463 0.082 Uiso 1 1 calc R U . . .
H9C H 0.151702 0.885152 0.276065 0.082 Uiso 1 1 calc R U . . .
C10 C 0.39578(13) 0.67308(12) 0.41025(12) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.356365 0.634624 0.391754 0.030 Uiso 1 1 calc R U . . .
C11 C 0.46293(15) 0.68285(14) 0.35303(15) 0.0330(5) Uani 1 1 d . . . . .
H11A H 0.436889 0.697937 0.306242 0.049 Uiso 1 1 calc R U . . .
H11B H 0.492435 0.636575 0.346318 0.049 Uiso 1 1 calc R U . . .
H11C H 0.502634 0.720310 0.369744 0.049 Uiso 1 1 calc R U . . .
C12 C 0.43343(17) 0.64651(15) 0.48363(15) 0.0397(6) Uani 1 1 d . . . . .
H12A H 0.458605 0.598312 0.476947 0.060 Uiso 1 1 calc R U . . .
H12B H 0.389431 0.643248 0.520022 0.060 Uiso 1 1 calc R U . . .
H12C H 0.476306 0.680999 0.500838 0.060 Uiso 1 1 calc R U . . .
C13 C 0.20350(12) 0.63403(11) 0.38039(11) 0.0188(4) Uani 1 1 d . . . . .
C14 C 0.13877(13) 0.58487(11) 0.26438(11) 0.0198(4) Uani 1 1 d . . . . .
C15 C 0.18849(13) 0.59962(11) 0.20410(12) 0.0219(4) Uani 1 1 d . . . . .
C16 C 0.14959(15) 0.59989(13) 0.13417(12) 0.0290(5) Uani 1 1 d . . . . .
H16 H 0.181640 0.610544 0.092221 0.035 Uiso 1 1 calc R U . . .
C17 C 0.06571(15) 0.58496(14) 0.12546(13) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.040887 0.584244 0.077590 0.038 Uiso 1 1 calc R U . . .
C18 C 0.01726(14) 0.57096(13) 0.18601(13) 0.0288(5) Uani 1 1 d . . . . .
H18 H -0.040586 0.561073 0.179248 0.035 Uiso 1 1 calc R U . . .
C19 C 0.05250(13) 0.57124(12) 0.25675(12) 0.0225(4) Uani 1 1 d . . . . .
C20 C 0.00022(14) 0.55551(12) 0.32367(13) 0.0260(5) Uani 1 1 d . . . . .
H20 H 0.022068 0.586845 0.364743 0.031 Uiso 1 1 calc R U . . .
C21 C 0.00845(15) 0.47551(13) 0.34863(14) 0.0320(5) Uani 1 1 d . . . . .
H21A H -0.015315 0.443416 0.310531 0.048 Uiso 1 1 calc R U . . .
H21B H -0.021623 0.468602 0.394394 0.048 Uiso 1 1 calc R U . . .
H21C H 0.067531 0.463596 0.356837 0.048 Uiso 1 1 calc R U . . .
C22 C -0.09171(15) 0.57345(15) 0.31230(16) 0.0368(6) Uani 1 1 d . . . . .
H22A H -0.097501 0.623436 0.293775 0.055 Uiso 1 1 calc R U . . .
H22B H -0.120226 0.569094 0.359166 0.055 Uiso 1 1 calc R U . . .
H22C H -0.116705 0.539387 0.276631 0.055 Uiso 1 1 calc R U . . .
C23 C 0.28240(14) 0.61027(12) 0.21012(12) 0.0252(5) Uani 1 1 d . . . . .
H23 H 0.299042 0.608543 0.263356 0.030 Uiso 1 1 calc R U . . .
C24 C 0.30873(16) 0.68440(14) 0.17978(15) 0.0339(5) Uani 1 1 d . . . . .
H24A H 0.290180 0.688503 0.128287 0.051 Uiso 1 1 calc R U . . .
H24B H 0.369629 0.688811 0.183101 0.051 Uiso 1 1 calc R U . . .
H24C H 0.283238 0.723383 0.208507 0.051 Uiso 1 1 calc R U . . .
C25 C 0.32836(15) 0.54865(14) 0.17081(14) 0.0331(5) Uani 1 1 d . . . . .
H25A H 0.309392 0.501435 0.189384 0.050 Uiso 1 1 calc R U . . .
H25B H 0.388561 0.553557 0.180066 0.050 Uiso 1 1 calc R U . . .
H25C H 0.316472 0.551612 0.117852 0.050 Uiso 1 1 calc R U . . .
C26 C 0.20919(12) 0.61550(11) 0.46060(11) 0.0193(4) Uani 1 1 d . . . . .
C27 C 0.18732(13) 0.66664(12) 0.51362(12) 0.0224(4) Uani 1 1 d . . . . .
H27 H 0.168153 0.713351 0.498173 0.027 Uiso 1 1 calc R U . . .
C28 C 0.19278(13) 0.65117(12) 0.58886(12) 0.0245(5) Uani 1 1 d . . . . .
H28 H 0.176662 0.687240 0.623231 0.029 Uiso 1 1 calc R U . . .
C29 C 0.22115(13) 0.58445(12) 0.61397(11) 0.0223(4) Uani 1 1 d . . . . .
H29 H 0.225865 0.574686 0.665140 0.027 Uiso 1 1 calc R U . . .
C30 C 0.24274(12) 0.53167(12) 0.56272(11) 0.0197(4) Uani 1 1 d . . . . .
C31 C 0.23419(12) 0.54776(11) 0.48768(11) 0.0181(4) Uani 1 1 d . . . . .
C32 C 0.27809(12) 0.43311(11) 0.49430(11) 0.0187(4) Uani 1 1 d . . . . .
C33 C 0.27306(12) 0.45740(12) 0.56670(11) 0.0194(4) Uani 1 1 d . . . . .
C34 C 0.29512(12) 0.41004(12) 0.62407(11) 0.0213(4) Uani 1 1 d . . . . .
H34 H 0.292366 0.425293 0.673827 0.026 Uiso 1 1 calc R U . . .
C35 C 0.32101(13) 0.34049(12) 0.60649(12) 0.0219(4) Uani 1 1 d . . . . .
H35 H 0.337471 0.307904 0.644720 0.026 Uiso 1 1 calc R U . . .
C36 C 0.32345(12) 0.31715(12) 0.53362(12) 0.0218(4) Uani 1 1 d . . . . .
H36 H 0.341072 0.268732 0.523673 0.026 Uiso 1 1 calc R U . . .
C37 C 0.30088(12) 0.36248(11) 0.47476(11) 0.0189(4) Uani 1 1 d . . . . .
C38 C 0.30190(12) 0.33490(11) 0.39734(11) 0.0194(4) Uani 1 1 d . . . . .
C39 C 0.25114(13) 0.21307(11) 0.41798(11) 0.0212(4) Uani 1 1 d . . . . .
C40 C 0.16993(13) 0.21584(12) 0.44522(12) 0.0235(5) Uani 1 1 d . . . . .
C41 C 0.13869(14) 0.15302(13) 0.47882(12) 0.0274(5) Uani 1 1 d . . . . .
H41 H 0.084002 0.153992 0.497875 0.033 Uiso 1 1 calc R U . . .
C42 C 0.18514(16) 0.08970(13) 0.48503(13) 0.0310(5) Uani 1 1 d . . . . .
H42 H 0.162127 0.047637 0.507379 0.037 Uiso 1 1 calc R U . . .
C43 C 0.26536(15) 0.08793(12) 0.45849(13) 0.0290(5) Uani 1 1 d . . . . .
H43 H 0.297605 0.044686 0.463862 0.035 Uiso 1 1 calc R U . . .
C44 C 0.29965(14) 0.14838(12) 0.42406(12) 0.0251(5) Uani 1 1 d . . . . .
C45 C 0.38722(15) 0.14667(14) 0.39273(14) 0.0319(5) Uani 1 1 d . . . . .
H45 H 0.414804 0.194143 0.405222 0.038 Uiso 1 1 calc R U . . .
C46 C 0.44340(17) 0.08520(16) 0.42334(15) 0.0412(6) Uani 1 1 d . . . . .
H46A H 0.442741 0.085887 0.477152 0.062 Uiso 1 1 calc R U . . .
H46B H 0.500620 0.092532 0.406954 0.062 Uiso 1 1 calc R U . . .
H46C H 0.422601 0.038023 0.405407 0.062 Uiso 1 1 calc R U . . .
C47 C 0.3824(2) 0.14061(18) 0.30920(15) 0.0472(7) Uani 1 1 d . . . . .
H47A H 0.356963 0.093842 0.295272 0.071 Uiso 1 1 calc R U . . .
H47B H 0.438720 0.143458 0.289544 0.071 Uiso 1 1 calc R U . . .
H47C H 0.348362 0.180626 0.289102 0.071 Uiso 1 1 calc R U . . .
C48 C 0.11387(14) 0.28277(13) 0.43916(13) 0.0265(5) Uani 1 1 d . . . . .
H48 H 0.144697 0.320990 0.411463 0.032 Uiso 1 1 calc R U . . .
C49 C 0.09382(15) 0.31444(15) 0.51497(14) 0.0344(5) Uani 1 1 d . . . . .
H49A H 0.061315 0.278885 0.542579 0.052 Uiso 1 1 calc R U . . .
H49B H 0.061412 0.359437 0.508664 0.052 Uiso 1 1 calc R U . . .
H49C H 0.145946 0.325191 0.541974 0.052 Uiso 1 1 calc R U . . .
C50 C 0.03276(15) 0.26622(15) 0.39607(15) 0.0351(6) Uani 1 1 d . . . . .
H50A H -0.001735 0.232965 0.424643 0.053 Uiso 1 1 calc R U . . .
H50B H 0.046009 0.243370 0.349077 0.053 Uiso 1 1 calc R U . . .
H50C H 0.002169 0.311738 0.386960 0.053 Uiso 1 1 calc R U . . .
C51 C 0.34583(13) 0.37091(11) 0.27222(11) 0.0191(4) Uani 1 1 d . . . . .
C52 C 0.28410(13) 0.35241(11) 0.22011(12) 0.0202(4) Uani 1 1 d . . . . .
C53 C 0.30818(14) 0.34427(12) 0.14707(12) 0.0229(4) Uani 1 1 d . . . . .
H53 H 0.267537 0.331648 0.110470 0.027 Uiso 1 1 calc R U . . .
C54 C 0.38993(14) 0.35430(12) 0.12753(12) 0.0248(5) Uani 1 1 d . . . . .
H54 H 0.404841 0.349107 0.077583 0.030 Uiso 1 1 calc R U . . .
C55 C 0.45051(13) 0.37184(12) 0.17982(12) 0.0245(5) Uani 1 1 d . . . . .
H55 H 0.506595 0.378781 0.165513 0.029 Uiso 1 1 calc R U . . .
C56 C 0.42988(13) 0.37941(11) 0.25325(12) 0.0217(4) Uani 1 1 d . . . . .
C57 C 0.49632(14) 0.39777(13) 0.31120(13) 0.0280(5) Uani 1 1 d . . . . .
H57 H 0.479174 0.374700 0.358299 0.034 Uiso 1 1 calc R U . . .
C58 C 0.50173(19) 0.48024(16) 0.32425(18) 0.0467(7) Uani 1 1 d . . . . .
H58A H 0.521056 0.504296 0.279661 0.070 Uiso 1 1 calc R U . . .
H58B H 0.541106 0.490141 0.364981 0.070 Uiso 1 1 calc R U . . .
H58C H 0.446492 0.499017 0.336447 0.070 Uiso 1 1 calc R U . . .
C59 C 0.58236(18) 0.3675(2) 0.29289(18) 0.0552(8) Uani 1 1 d . . . . .
H59A H 0.578165 0.314901 0.284093 0.083 Uiso 1 1 calc R U . . .
H59B H 0.621308 0.376657 0.334124 0.083 Uiso 1 1 calc R U . . .
H59C H 0.602718 0.391680 0.248726 0.083 Uiso 1 1 calc R U . . .
C60 C 0.19254(13) 0.34371(12) 0.23789(12) 0.0242(5) Uani 1 1 d . . . . .
H60 H 0.185858 0.354532 0.291271 0.029 Uiso 1 1 calc R U . . .
C61 C 0.16339(15) 0.26535(14) 0.22371(14) 0.0327(5) Uani 1 1 d . . . . .
H61A H 0.172490 0.252626 0.172223 0.049 Uiso 1 1 calc R U . . .
H61B H 0.103845 0.261309 0.234134 0.049 Uiso 1 1 calc R U . . .
H61C H 0.195176 0.231953 0.255705 0.049 Uiso 1 1 calc R U . . .
C62 C 0.13826(14) 0.39720(14) 0.19383(13) 0.0305(5) Uani 1 1 d . . . . .
H62A H 0.158406 0.447034 0.202364 0.046 Uiso 1 1 calc R U . . .
H62B H 0.080307 0.393288 0.209447 0.046 Uiso 1 1 calc R U . . .
H62C H 0.141217 0.385625 0.141398 0.046 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
O1 C31 1.390(2) . ?
O1 C32 1.393(2) . ?
N1 C13 1.281(3) . ?
N1 C5 1.420(3) . ?
C1 C2 1.381(4) . ?
C1 C6 1.390(3) . ?
C1 H1 0.9500 . ?
N2 C13 1.373(3) . ?
N2 C14 1.432(3) . ?
N2 H4 0.85(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
N3 C38 1.279(3) . ?
N3 C39 1.414(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9500 . ?
N4 C38 1.372(3) . ?
N4 C51 1.433(3) . ?
N4 H5 0.85(3) . ?
C4 C5 1.404(3) . ?
C4 C10 1.524(3) . ?
C5 C6 1.413(3) . ?
C6 C7 1.521(3) . ?
C7 C9 1.514(4) . ?
C7 C8 1.529(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.525(3) . ?
C10 C12 1.533(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C26 1.500(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.409(3) . ?
C15 C16 1.405(3) . ?
C15 C23 1.519(3) . ?
C16 C17 1.378(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.521(3) . ?
C20 C22 1.519(3) . ?
C20 C21 1.540(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.530(3) . ?
C23 C25 1.534(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.392(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.400(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(3) . ?
C30 C33 1.447(3) . ?
C32 C37 1.393(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.397(3) . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.397(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.498(3) . ?
C39 C40 1.404(3) . ?
C39 C44 1.421(3) . ?
C40 C41 1.401(3) . ?
C40 C48 1.523(3) . ?
C41 C42 1.382(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.527(3) . ?
C45 C47 1.525(4) . ?
C45 C46 1.539(4) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C50 1.534(3) . ?
C48 C49 1.538(3) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.397(3) . ?
C51 C56 1.407(3) . ?
C52 C53 1.401(3) . ?
C52 C60 1.518(3) . ?
C53 C54 1.378(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.383(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.520(3) . ?
C57 C59 1.530(4) . ?
C57 C58 1.532(4) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.527(3) . ?
C60 C61 1.530(3) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 O1 C32 105.72(15) . . ?
C13 N1 C5 122.63(18) . . ?
C2 C1 C6 121.5(2) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C13 N2 C14 126.03(18) . . ?
C13 N2 H4 116.2(18) . . ?
C14 N2 H4 113.4(18) . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C38 N3 C39 126.81(18) . . ?
C2 C3 C4 121.7(2) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C38 N4 C51 125.01(18) . . ?
C38 N4 H5 113.7(18) . . ?
C51 N4 H5 118.7(18) . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C10 119.0(2) . . ?
C5 C4 C10 122.96(19) . . ?
C4 C5 C6 120.94(19) . . ?
C4 C5 N1 121.59(19) . . ?
C6 C5 N1 117.24(19) . . ?
C1 C6 C5 118.4(2) . . ?
C1 C6 C7 122.1(2) . . ?
C5 C6 C7 119.5(2) . . ?
C9 C7 C6 111.3(2) . . ?
C9 C7 C8 111.4(2) . . ?
C6 C7 C8 113.6(2) . . ?
C9 C7 H7 106.7 . . ?
C6 C7 H7 106.7 . . ?
C8 C7 H7 106.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 C11 110.24(18) . . ?
C4 C10 C12 112.2(2) . . ?
C11 C10 C12 111.3(2) . . ?
C4 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
N1 C13 N2 120.24(19) . . ?
N1 C13 C26 125.98(19) . . ?
N2 C13 C26 113.77(18) . . ?
C15 C14 C19 122.18(19) . . ?
C15 C14 N2 121.44(19) . . ?
C19 C14 N2 116.26(18) . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C23 123.35(19) . . ?
C16 C15 C23 118.94(19) . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C14 117.9(2) . . ?
C18 C19 C20 121.3(2) . . ?
C14 C19 C20 120.75(19) . . ?
C22 C20 C19 113.5(2) . . ?
C22 C20 C21 108.83(19) . . ?
C19 C20 C21 111.82(18) . . ?
C22 C20 H20 107.5 . . ?
C19 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C24 111.65(18) . . ?
C15 C23 C25 110.91(19) . . ?
C24 C23 C25 110.26(19) . . ?
C15 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 115.40(19) . . ?
C31 C26 C13 123.90(18) . . ?
C27 C26 C13 120.68(19) . . ?
C26 C27 C28 122.0(2) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 118.6(2) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 119.1(2) . . ?
C29 C30 C33 135.1(2) . . ?
C31 C30 C33 105.80(18) . . ?
O1 C31 C26 125.18(18) . . ?
O1 C31 C30 111.14(18) . . ?
C26 C31 C30 123.66(19) . . ?
O1 C32 C37 124.95(18) . . ?
O1 C32 C33 111.08(18) . . ?
C37 C32 C33 123.95(19) . . ?
C32 C33 C34 119.26(19) . . ?
C32 C33 C30 106.22(18) . . ?
C34 C33 C30 134.52(19) . . ?
C35 C34 C33 118.22(19) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C37 122.3(2) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C32 C37 C36 114.94(19) . . ?
C32 C37 C38 124.20(18) . . ?
C36 C37 C38 120.86(19) . . ?
N3 C38 N4 119.13(19) . . ?
N3 C38 C37 126.71(19) . . ?
N4 C38 C37 114.15(18) . . ?
C40 C39 N3 122.24(19) . . ?
C40 C39 C44 120.84(19) . . ?
N3 C39 C44 116.45(19) . . ?
C41 C40 C39 117.9(2) . . ?
C41 C40 C48 118.5(2) . . ?
C39 C40 C48 123.61(19) . . ?
C42 C41 C40 121.9(2) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C43 119.6(2) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C44 121.2(2) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 118.6(2) . . ?
C43 C44 C45 121.8(2) . . ?
C39 C44 C45 119.6(2) . . ?
C47 C45 C44 110.3(2) . . ?
C47 C45 C46 108.9(2) . . ?
C44 C45 C46 114.5(2) . . ?
C47 C45 H45 107.6 . . ?
C44 C45 H45 107.6 . . ?
C46 C45 H45 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C50 111.70(19) . . ?
C40 C48 C49 111.94(19) . . ?
C50 C48 C49 110.00(19) . . ?
C40 C48 H48 107.7 . . ?
C50 C48 H48 107.7 . . ?
C49 C48 H48 107.7 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 121.85(19) . . ?
C52 C51 N4 120.79(18) . . ?
C56 C51 N4 117.26(19) . . ?
C51 C52 C53 117.69(19) . . ?
C51 C52 C60 123.64(19) . . ?
C53 C52 C60 118.62(19) . . ?
C54 C53 C52 121.0(2) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 120.7(2) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C54 C55 C56 120.4(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 118.3(2) . . ?
C55 C56 C57 120.74(19) . . ?
C51 C56 C57 120.94(19) . . ?
C56 C57 C59 112.9(2) . . ?
C56 C57 C58 111.2(2) . . ?
C59 C57 C58 110.1(2) . . ?
C56 C57 H57 107.4 . . ?
C59 C57 H57 107.4 . . ?
C58 C57 H57 107.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 C62 111.28(18) . . ?
C52 C60 C61 110.83(18) . . ?
C62 C60 C61 110.23(19) . . ?
C52 C60 H60 108.1 . . ?
C62 C60 H60 108.1 . . ?
C61 C60 H60 108.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.062


# start Validation Reply Form
_vrf_PLAT910_Cj1496              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 18 Note
RESPONSE: This arises from a systematic hardware issue for the detector of the
diffractometer. The "blind spot" routinely causes a hand full of reflections in a
dataset not to be observed. The data/parameter ratio for the structure is, however,
is more than adequate.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1490
_database_code_depnum_ccdc_archive 'CCDC 2084566'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H86 N4'
_chemical_formula_weight         1175.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   11.3242(2)
_cell_length_b                   15.1015(3)
_cell_length_c                   19.8014(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.415(2)
_cell_angle_gamma                90
_cell_volume                     3371.17(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10611
_cell_measurement_theta_min      3.6780
_cell_measurement_theta_max      72.4510

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             1260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.503
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33585
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         6.391
_diffrn_reflns_theta_max         68.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6261
_reflns_number_gt                5379
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.1037P)²+1.2002P] 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         6261
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1924
_refine_ls_wR_factor_gt          0.1843
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.20082(15) 0.75198(11) 0.46044(8) 0.0422(4) Uani 1 1 d . . . . .
H1 H 0.147226 0.780908 0.481152 0.051 Uiso 1 1 calc R U . . .
C1 C 0.32074(18) 0.75541(12) 0.48903(10) 0.0402(4) Uani 1 1 d . . . . .
N2 N 0.24631(16) 0.66856(13) 0.37217(9) 0.0526(5) Uani 1 1 d . . . . .
C2 C 0.35543(18) 0.70147(13) 0.54474(10) 0.0418(4) Uani 1 1 d . . . . .
C3 C 0.47032(19) 0.70939(13) 0.57625(10) 0.0444(5) Uani 1 1 d . . . . .
H3 H 0.494155 0.673335 0.614436 0.053 Uiso 1 1 calc R U . . .
C4 C 0.55045(19) 0.76881(13) 0.55298(10) 0.0447(5) Uani 1 1 d . . . . .
C5 C 0.51418(19) 0.82042(13) 0.49697(10) 0.0442(5) Uani 1 1 d . . . . .
H5 H 0.568892 0.861127 0.480742 0.053 Uiso 1 1 calc R U . . .
C6 C 0.40110(18) 0.81489(12) 0.46372(9) 0.0413(4) Uani 1 1 d . . . . .
C7 C 0.36252(19) 0.86886(13) 0.39973(10) 0.0437(5) Uani 1 1 d . . . . .
H7 H 0.333035 0.824970 0.364254 0.052 Uiso 1 1 calc R U . . .
C8 C 0.4670(2) 0.91623(14) 0.37217(9) 0.0452(5) Uani 1 1 d . . . . .
C9 C 0.4850(2) 1.00516(15) 0.37876(12) 0.0548(5) Uani 1 1 d . . . . .
H9 H 0.428710 1.040366 0.399288 0.066 Uiso 1 1 calc R U . . .
C10 C 0.5841(2) 1.04509(17) 0.35596(15) 0.0674(7) Uani 1 1 d . . . . .
H10 H 0.594166 1.107299 0.360729 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6668(3) 0.9971(2) 0.32706(14) 0.0692(7) Uani 1 1 d . . . . .
H11 H 0.733834 1.025318 0.311080 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6523(3) 0.9065(2) 0.32112(16) 0.0841(9) Uani 1 1 d . . . . .
H12 H 0.711269 0.871441 0.302859 0.101 Uiso 1 1 calc R U . . .
C13 C 0.5515(3) 0.86706(18) 0.34192(14) 0.0730(8) Uani 1 1 d . . . . .
H13 H 0.539790 0.805241 0.335397 0.088 Uiso 1 1 calc R U . . .
C14 C 0.2596(2) 0.93135(14) 0.40794(11) 0.0482(5) Uani 1 1 d . . . . .
C15 C 0.2404(2) 0.96942(14) 0.46975(12) 0.0519(5) Uani 1 1 d . . . . .
H15 H 0.291536 0.954987 0.509034 0.062 Uiso 1 1 calc R U . . .
C16 C 0.1477(2) 1.02825(16) 0.47496(15) 0.0649(7) Uani 1 1 d . . . . .
H16 H 0.135571 1.053621 0.517658 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0735(2) 1.04988(19) 0.41868(18) 0.0762(8) Uani 1 1 d . . . . .
H17 H 0.010259 1.090382 0.422292 0.091 Uiso 1 1 calc R U . . .
C18 C 0.0910(2) 1.0127(2) 0.35678(17) 0.0777(8) Uani 1 1 d . . . . .
H18 H 0.039504 1.027572 0.317740 0.093 Uiso 1 1 calc R U . . .
C19 C 0.1840(2) 0.95347(18) 0.35137(13) 0.0622(6) Uani 1 1 d . . . . .
H19 H 0.195583 0.928085 0.308596 0.075 Uiso 1 1 calc R U . . .
C20 C 0.26693(19) 0.63534(14) 0.56938(10) 0.0454(5) Uani 1 1 d . . . . .
H20 H 0.215804 0.615399 0.528255 0.054 Uiso 1 1 calc R U . . .
C21 C 0.18407(18) 0.67726(15) 0.61681(11) 0.0479(5) Uani 1 1 d . . . . .
C22 C 0.1991(2) 0.7588(2) 0.64419(15) 0.0753(8) Uani 1 1 d . . . . .
H22 H 0.262943 0.794383 0.632011 0.090 Uiso 1 1 calc R U . . .
C23 C 0.1245(3) 0.7923(3) 0.68935(16) 0.0871(10) Uani 1 1 d . . . . .
H23 H 0.138453 0.849614 0.708132 0.105 Uiso 1 1 calc R U . . .
C24 C 0.0328(2) 0.7442(3) 0.70679(15) 0.0808(10) Uani 1 1 d . . . . .
H24 H -0.019606 0.767649 0.737045 0.097 Uiso 1 1 calc R U . . .
C25 C 0.0159(3) 0.6629(3) 0.6810(3) 0.1082(14) Uani 1 1 d . . . . .
H25 H -0.047869 0.627723 0.693834 0.130 Uiso 1 1 calc R U . . .
C26 C 0.0899(3) 0.6302(2) 0.6363(2) 0.0965(12) Uani 1 1 d . . . . .
H26 H 0.075286 0.572607 0.618095 0.116 Uiso 1 1 calc R U . . .
C27 C 0.32998(19) 0.55249(13) 0.59953(11) 0.0472(5) Uani 1 1 d . . . . .
C28 C 0.3510(2) 0.53888(17) 0.66816(13) 0.0606(6) Uani 1 1 d . . . . .
H28 H 0.323656 0.580776 0.698906 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4121(3) 0.46419(19) 0.69279(14) 0.0726(7) Uani 1 1 d . . . . .
H29 H 0.424516 0.454399 0.740319 0.087 Uiso 1 1 calc R U . . .
C30 C 0.4548(3) 0.40395(17) 0.64855(15) 0.0684(7) Uani 1 1 d . . . . .
H30 H 0.496844 0.353081 0.665799 0.082 Uiso 1 1 calc R U . . .
C31 C 0.4371(3) 0.41716(18) 0.58071(15) 0.0743(8) Uani 1 1 d . . . . .
H31 H 0.468090 0.376608 0.550223 0.089 Uiso 1 1 calc R U . . .
C32 C 0.3725(3) 0.49145(16) 0.55607(13) 0.0678(7) Uani 1 1 d . . . . .
H32 H 0.357704 0.499895 0.508477 0.081 Uiso 1 1 calc R U . . .
C33 C 0.6787(2) 0.77438(16) 0.58438(12) 0.0540(5) Uani 1 1 d . . . . .
H33 H 0.713112 0.830540 0.568042 0.065 Uiso 1 1 calc R U . . .
C34 C 0.7506(2) 0.6980(3) 0.55935(17) 0.0848(9) Uani 1 1 d . . . . .
H34A H 0.833607 0.704028 0.577750 0.127 Uiso 1 1 calc R U . . .
H34B H 0.745646 0.699078 0.509682 0.127 Uiso 1 1 calc R U . . .
H34C H 0.718792 0.641831 0.574504 0.127 Uiso 1 1 calc R U . . .
C35 C 0.6909(2) 0.77706(19) 0.66040(13) 0.0628(6) Uani 1 1 d . . . . .
H35A H 0.665067 0.720396 0.678112 0.094 Uiso 1 1 calc R U . . .
H35B H 0.641665 0.824911 0.675926 0.094 Uiso 1 1 calc R U . . .
H35C H 0.774086 0.787617 0.676850 0.094 Uiso 1 1 calc R U . . .
C36 C 0.16456(18) 0.70711(13) 0.40358(10) 0.0422(4) Uani 1 1 d . . . . .
C37 C 0.0301(2) 0.70368(15) 0.38508(11) 0.0508(5) Uani 1 1 d . . . . .
C38 C -0.0365(2) 0.7660(2) 0.42997(14) 0.0685(7) Uani 1 1 d . . . . .
H38A H -0.121410 0.765039 0.414756 0.103 Uiso 1 1 calc R U . . .
H38B H -0.006070 0.826390 0.426485 0.103 Uiso 1 1 calc R U . . .
H38C H -0.024478 0.746170 0.477250 0.103 Uiso 1 1 calc R U . . .
C39 C -0.0113(2) 0.60899(19) 0.39466(17) 0.0734(7) Uani 1 1 d . . . . .
H39A H -0.097546 0.605719 0.384143 0.110 Uiso 1 1 calc R U . . .
H39B H 0.009456 0.590762 0.441786 0.110 Uiso 1 1 calc R U . . .
H39C H 0.027394 0.569534 0.364235 0.110 Uiso 1 1 calc R U . . .
C40 C -0.0017(2) 0.73287(18) 0.31182(13) 0.0612(6) Uani 1 1 d . . . . .
H40A H 0.032765 0.691376 0.281090 0.092 Uiso 1 1 calc R U . . .
H40B H 0.029837 0.792379 0.305331 0.092 Uiso 1 1 calc R U . . .
H40C H -0.088168 0.733613 0.302014 0.092 Uiso 1 1 calc R U . . .
C41 C 0.23994(18) 0.62145(14) 0.31058(10) 0.0452(5) Uani 1 1 d . . . . .
C42 C 0.2406(2) 0.52922(15) 0.31021(11) 0.0511(5) Uani 1 1 d . . . . .
H42 H 0.234692 0.497313 0.351100 0.061 Uiso 1 1 calc R U . . .
C43 C 0.250000 0.4842(2) 0.250000 0.0543(7) Uani 1 2 d S T P . .
H43 H 0.250001 0.421306 0.250000 0.065 Uiso 1 2 calc R U P . .
C44 C 0.250000 0.66630(19) 0.250000 0.0440(6) Uani 1 2 d S T P . .
H44 H 0.249997 0.729209 0.250000 0.053 Uiso 1 2 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C36 1.345(3) . ?
N1 C1 1.422(3) . ?
N1 H1 0.8800 . ?
C1 C2 1.398(3) . ?
C1 C6 1.404(3) . ?
N2 C36 1.301(3) . ?
N2 C41 1.408(3) . ?
C2 C3 1.394(3) . ?
C2 C20 1.527(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 C33 1.527(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.535(3) . ?
C7 C14 1.520(3) . ?
C7 C8 1.527(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.363(3) . ?
C8 C13 1.391(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.353(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.385(3) . ?
C14 C15 1.388(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.526(3) . ?
C20 C27 1.534(3) . ?
C20 H20 1.0000 . ?
C21 C22 1.350(4) . ?
C21 C26 1.367(3) . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.339(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.336(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.373(3) . ?
C27 C32 1.379(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.354(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C35 1.499(3) . ?
C33 C34 1.521(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.533(3) . ?
C37 C39 1.522(3) . ?
C37 C40 1.526(3) . ?
C37 C38 1.540(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.392(2) . ?
C41 C42 1.393(3) . ?
C42 C43 1.385(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 N1 C1 123.81(16) . . ?
C36 N1 H1 118.1 . . ?
C1 N1 H1 118.1 . . ?
C2 C1 C6 120.74(19) . . ?
C2 C1 N1 118.68(17) . . ?
C6 C1 N1 120.52(17) . . ?
C36 N2 C41 131.30(19) . . ?
C3 C2 C1 118.96(18) . . ?
C3 C2 C20 121.75(17) . . ?
C1 C2 C20 119.29(18) . . ?
C4 C3 C2 121.31(18) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.5(2) . . ?
C3 C4 C33 121.85(19) . . ?
C5 C4 C33 119.58(18) . . ?
C4 C5 C6 122.48(18) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.02(18) . . ?
C5 C6 C7 122.57(17) . . ?
C1 C6 C7 119.38(18) . . ?
C14 C7 C8 112.03(16) . . ?
C14 C7 C6 113.75(16) . . ?
C8 C7 C6 111.96(17) . . ?
C14 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
C6 C7 H7 106.1 . . ?
C9 C8 C13 117.7(2) . . ?
C9 C8 C7 122.78(19) . . ?
C13 C8 C7 119.45(19) . . ?
C8 C9 C10 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.0(2) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C19 C14 C15 118.5(2) . . ?
C19 C14 C7 119.0(2) . . ?
C15 C14 C7 122.5(2) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 120.4(3) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C2 112.68(17) . . ?
C21 C20 C27 112.92(16) . . ?
C2 C20 C27 111.25(17) . . ?
C21 C20 H20 106.5 . . ?
C2 C20 H20 106.5 . . ?
C27 C20 H20 106.5 . . ?
C22 C21 C26 115.7(2) . . ?
C22 C21 C20 124.34(19) . . ?
C26 C21 C20 120.0(2) . . ?
C21 C22 C23 122.1(3) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 122.5(3) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C32 118.7(2) . . ?
C28 C27 C20 122.6(2) . . ?
C32 C27 C20 118.7(2) . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.3(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 119.1(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C27 C32 C31 121.3(2) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C35 C33 C34 110.2(2) . . ?
C35 C33 C4 113.89(18) . . ?
C34 C33 C4 110.1(2) . . ?
C35 C33 H33 107.5 . . ?
C34 C33 H33 107.5 . . ?
C4 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C36 N1 116.82(19) . . ?
N2 C36 C37 127.32(18) . . ?
N1 C36 C37 115.79(17) . . ?
C39 C37 C40 110.0(2) . . ?
C39 C37 C36 108.23(19) . . ?
C40 C37 C36 110.93(18) . . ?
C39 C37 C38 109.2(2) . . ?
C40 C37 C38 106.7(2) . . ?
C36 C37 C38 111.78(19) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 C41 C42 118.78(19) . . ?
C44 C41 N2 119.9(2) . . ?
C42 C41 N2 120.66(19) . . ?
C43 C42 C41 119.7(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C42 121.2(3) . 2 ?
C42 C43 H43 119.4 . . ?
C42 C43 H43 119.4 2 . ?
C41 C44 C41 121.7(3) 2 . ?
C41 C44 H44 119.1 2 . ?
C41 C44 H44 119.1 . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.048


# start Validation Reply Form
_vrf_PLAT331_Cj1490              
;
PROBLEM: Small Aver Phenyl C-C Dist C21 --C26 . 1.36 Ang.
RESPONSE: This occurs due to higher than normal thermal motion in the phenyl
ring defined by C21-C26. This likely arises due to a small degree of static
or dynamic disorder of this phenyl ring, which could not be modelled.
;
_vrf_PLAT910_Cj1490              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: This arises from a systematic hardware issue for the detector of the
diffractometer. The "blind spot" routinely causes a hand full of reflections in a
dataset not to be observed. The data/parameter ratio for the structure is, however,
is more than adequate.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1498
_database_code_depnum_ccdc_archive 'CCDC 2084563'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72.50 H98.50 Cl2 Ge2 N4 O'
_chemical_formula_weight         1258.13

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   30.4822(13)
_cell_length_b                   18.7316(3)
_cell_length_c                   31.0548(10)
_cell_angle_alpha                90
_cell_angle_beta                 118.703(5)
_cell_angle_gamma                90
_cell_volume                     15552.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    29301
_cell_measurement_theta_min      3.3390
_cell_measurement_theta_max      30.4620

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             5340
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    0.881
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39107
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.351
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             13955
_reflns_number_gt                10959
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.1220P)²+18.3977P] 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         13955
_refine_ls_number_parameters     730
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1736
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.79042(2) 0.40901(2) 0.52717(2) 0.03187(13) Uani 1 1 d . . . . .
Cl1 Cl 0.81269(4) 0.49232(6) 0.58586(3) 0.0451(2) Uani 1 1 d . . . . .
O1 O 0.76078(9) 0.44790(11) 0.35620(8) 0.0261(5) Uani 1 1 d . . . . .
N1 N 0.72696(12) 0.45511(14) 0.47401(10) 0.0286(6) Uani 1 1 d . . . . .
C1 C 0.67495(14) 0.44533(18) 0.45530(13) 0.0315(8) Uani 1 1 d . . . . .
Ge2 Ge 0.88816(2) 0.28238(2) 0.35600(2) 0.03185(13) Uani 1 1 d . . . . .
Cl2 Cl 0.87559(4) 0.18846(5) 0.30615(4) 0.0452(3) Uani 1 1 d . . . . .
N2 N 0.80041(11) 0.47133(14) 0.47908(10) 0.0287(6) Uani 1 1 d . . . . .
C2 C 0.65161(16) 0.48638(18) 0.47658(14) 0.0366(8) Uani 1 1 d . . . . .
N3 N 0.85560(12) 0.36060(15) 0.30530(10) 0.0302(6) Uani 1 1 d . . . . .
C3 C 0.60146(17) 0.4748(2) 0.46130(17) 0.0459(10) Uani 1 1 d . . . . .
H3 H 0.585573 0.501436 0.475980 0.055 Uiso 1 1 calc R U . . .
N4 N 0.81505(11) 0.29975(15) 0.33464(10) 0.0292(6) Uani 1 1 d . . . . .
C4 C 0.57415(19) 0.4261(2) 0.42555(19) 0.0558(12) Uani 1 1 d . . . . .
H4 H 0.539632 0.419396 0.415307 0.067 Uiso 1 1 calc R U . . .
C5 C 0.59742(17) 0.3861(2) 0.40423(17) 0.0493(10) Uani 1 1 d . . . . .
H5 H 0.578353 0.352201 0.379510 0.059 Uiso 1 1 calc R U . . .
C6 C 0.64752(15) 0.39485(19) 0.41829(14) 0.0358(8) Uani 1 1 d . . . . .
C7 C 0.67066(17) 0.3493(2) 0.39410(14) 0.0394(9) Uani 1 1 d . . . . .
H7 H 0.706611 0.363194 0.408131 0.047 Uiso 1 1 calc R U . . .
C8 C 0.6686(2) 0.2703(2) 0.40578(19) 0.0531(12) Uani 1 1 d . . . . .
H8A H 0.686028 0.263365 0.441445 0.080 Uiso 1 1 calc R U . . .
H8B H 0.684776 0.241483 0.391053 0.080 Uiso 1 1 calc R U . . .
H8C H 0.633611 0.255418 0.392320 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6450(2) 0.3609(3) 0.33798(16) 0.0556(12) Uani 1 1 d . . . . .
H9A H 0.664762 0.337848 0.324651 0.083 Uiso 1 1 calc R U . . .
H9B H 0.642558 0.412172 0.330929 0.083 Uiso 1 1 calc R U . . .
H9C H 0.611387 0.340047 0.322772 0.083 Uiso 1 1 calc R U . . .
C10 C 0.68028(16) 0.54330(19) 0.51534(15) 0.0381(9) Uani 1 1 d . . . . .
H10 H 0.714453 0.547583 0.518621 0.046 Uiso 1 1 calc R U . . .
C11 C 0.68618(19) 0.5231(2) 0.56570(16) 0.0500(11) Uani 1 1 d . . . . .
H11A H 0.653093 0.519542 0.563514 0.075 Uiso 1 1 calc R U . . .
H11B H 0.705852 0.559830 0.589755 0.075 Uiso 1 1 calc R U . . .
H11C H 0.703367 0.477045 0.576030 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6545(2) 0.6169(2) 0.49995(18) 0.0533(11) Uani 1 1 d . . . . .
H12A H 0.651133 0.630267 0.467980 0.080 Uiso 1 1 calc R U . . .
H12B H 0.674809 0.652664 0.524502 0.080 Uiso 1 1 calc R U . . .
H12C H 0.621347 0.614349 0.497594 0.080 Uiso 1 1 calc R U . . .
C13 C 0.75161(14) 0.48069(16) 0.45107(12) 0.0279(7) Uani 1 1 d . . . . .
C14 C 0.84119(14) 0.51379(18) 0.48389(12) 0.0305(8) Uani 1 1 d . . . . .
C15 C 0.88641(14) 0.47794(18) 0.49513(13) 0.0322(8) Uani 1 1 d . . . . .
C16 C 0.92847(16) 0.5182(2) 0.50483(14) 0.0417(9) Uani 1 1 d . . . . .
H16 H 0.959082 0.494563 0.513059 0.050 Uiso 1 1 calc R U . . .
C17 C 0.92657(17) 0.5917(2) 0.50272(16) 0.0446(10) Uani 1 1 d . . . . .
H17 H 0.955280 0.618385 0.508111 0.053 Uiso 1 1 calc R U . . .
C18 C 0.88309(17) 0.6261(2) 0.49282(15) 0.0416(9) Uani 1 1 d . . . . .
H18 H 0.882191 0.676778 0.491535 0.050 Uiso 1 1 calc R U . . .
C19 C 0.83998(15) 0.58894(18) 0.48455(13) 0.0341(8) Uani 1 1 d . . . . .
C20 C 0.79607(16) 0.63317(18) 0.48013(13) 0.0355(8) Uani 1 1 d . . . . .
H20 H 0.768809 0.599518 0.475876 0.043 Uiso 1 1 calc R U . . .
C21 C 0.81170(18) 0.6762(2) 0.52797(15) 0.0462(10) Uani 1 1 d . . . . .
H21A H 0.824560 0.643443 0.556000 0.069 Uiso 1 1 calc R U . . .
H21B H 0.782598 0.701795 0.525653 0.069 Uiso 1 1 calc R U . . .
H21C H 0.837804 0.710580 0.532483 0.069 Uiso 1 1 calc R U . . .
C22 C 0.77534(18) 0.6827(2) 0.43536(15) 0.0455(10) Uani 1 1 d . . . . .
H22A H 0.800367 0.719102 0.440074 0.068 Uiso 1 1 calc R U . . .
H22B H 0.744872 0.705992 0.431527 0.068 Uiso 1 1 calc R U . . .
H22C H 0.767528 0.654773 0.405867 0.068 Uiso 1 1 calc R U . . .
C23 C 0.89104(15) 0.3974(2) 0.50026(14) 0.0371(8) Uani 1 1 d . . . . .
H23 H 0.856772 0.376419 0.481545 0.044 Uiso 1 1 calc R U . . .
C24 C 0.91265(17) 0.3756(2) 0.55426(16) 0.0477(10) Uani 1 1 d . . . . .
H24A H 0.947325 0.392174 0.572785 0.072 Uiso 1 1 calc R U . . .
H24B H 0.911738 0.323486 0.556588 0.072 Uiso 1 1 calc R U . . .
H24C H 0.892711 0.397172 0.567914 0.072 Uiso 1 1 calc R U . . .
C25 C 0.92363(18) 0.3657(2) 0.47975(17) 0.0483(10) Uani 1 1 d . . . . .
H25A H 0.911367 0.382192 0.445937 0.072 Uiso 1 1 calc R U . . .
H25B H 0.922019 0.313496 0.480192 0.072 Uiso 1 1 calc R U . . .
H25C H 0.958339 0.381257 0.500016 0.072 Uiso 1 1 calc R U . . .
C26 C 0.72418(14) 0.51372(17) 0.40160(12) 0.0295(7) Uani 1 1 d . . . . .
C27 C 0.68713(15) 0.56353(18) 0.39463(14) 0.0346(8) Uani 1 1 d . . . . .
H27 H 0.681533 0.574046 0.421532 0.041 Uiso 1 1 calc R U . . .
C28 C 0.65812(16) 0.59840(19) 0.35037(14) 0.0376(9) Uani 1 1 d . . . . .
H28 H 0.633436 0.631827 0.347548 0.045 Uiso 1 1 calc R U . . .
C29 C 0.66522(15) 0.58435(19) 0.31035(14) 0.0360(8) Uani 1 1 d . . . . .
H29 H 0.646261 0.608608 0.280075 0.043 Uiso 1 1 calc R U . . .
C30 C 0.70072(14) 0.53397(17) 0.31571(12) 0.0300(7) Uani 1 1 d . . . . .
C31 C 0.72942(13) 0.49904(16) 0.35992(12) 0.0269(7) Uani 1 1 d . . . . .
C32 C 0.75090(14) 0.45198(18) 0.30726(12) 0.0296(7) Uani 1 1 d . . . . .
C33 C 0.71561(14) 0.50444(18) 0.28185(13) 0.0321(8) Uani 1 1 d . . . . .
C34 C 0.70191(16) 0.5212(2) 0.23318(14) 0.0392(9) Uani 1 1 d . . . . .
H34 H 0.677563 0.556863 0.215890 0.047 Uiso 1 1 calc R U . . .
C35 C 0.72484(17) 0.4843(2) 0.21106(13) 0.0425(9) Uani 1 1 d . . . . .
H35 H 0.716783 0.494941 0.178159 0.051 Uiso 1 1 calc R U . . .
C36 C 0.75965(16) 0.4319(2) 0.23683(13) 0.0384(9) Uani 1 1 d . . . . .
H36 H 0.774512 0.407055 0.220418 0.046 Uiso 1 1 calc R U . . .
C37 C 0.77439(14) 0.41294(18) 0.28562(13) 0.0309(8) Uani 1 1 d . . . . .
C38 C 0.81367(14) 0.35764(18) 0.30846(12) 0.0311(8) Uani 1 1 d . . . . .
C39 C 0.87125(14) 0.41743(18) 0.28547(13) 0.0323(8) Uani 1 1 d . . . . .
C40 C 0.88756(15) 0.48286(19) 0.30959(13) 0.0349(8) Uani 1 1 d . . . . .
C41 C 0.90246(16) 0.5357(2) 0.28761(15) 0.0426(9) Uani 1 1 d . . . . .
H41 H 0.913380 0.580664 0.303385 0.051 Uiso 1 1 calc R U . . .
C42 C 0.90159(17) 0.5238(2) 0.24362(15) 0.0463(10) Uani 1 1 d . . . . .
H42 H 0.911937 0.560531 0.229346 0.056 Uiso 1 1 calc R U . . .
C43 C 0.88580(17) 0.4589(2) 0.21983(15) 0.0438(9) Uani 1 1 d . . . . .
H43 H 0.885641 0.451285 0.189513 0.053 Uiso 1 1 calc R U . . .
C44 C 0.87007(15) 0.4044(2) 0.24004(14) 0.0365(8) Uani 1 1 d . . . . .
C45 C 0.85391(17) 0.3330(2) 0.21425(14) 0.0429(9) Uani 1 1 d . . . . .
H45 H 0.837129 0.305785 0.229971 0.052 Uiso 1 1 calc R U . . .
C46 C 0.8164(2) 0.3405(3) 0.15949(15) 0.0584(12) Uani 1 1 d . . . . .
H46A H 0.787992 0.369562 0.155519 0.088 Uiso 1 1 calc R U . . .
H46B H 0.804593 0.293133 0.145288 0.088 Uiso 1 1 calc R U . . .
H46C H 0.832808 0.363707 0.142670 0.088 Uiso 1 1 calc R U . . .
C47 C 0.8998(2) 0.2898(2) 0.22136(19) 0.0567(12) Uani 1 1 d . . . . .
H47A H 0.916325 0.314524 0.205218 0.085 Uiso 1 1 calc R U . . .
H47B H 0.889148 0.242284 0.206880 0.085 Uiso 1 1 calc R U . . .
H47C H 0.923263 0.285128 0.256505 0.085 Uiso 1 1 calc R U . . .
C48 C 0.89196(15) 0.4966(2) 0.36023(14) 0.0374(8) Uani 1 1 d . . . . .
H48 H 0.878135 0.453931 0.368962 0.045 Uiso 1 1 calc R U . . .
C49 C 0.86195(17) 0.5609(2) 0.36027(17) 0.0473(10) Uani 1 1 d . . . . .
H49A H 0.877014 0.604359 0.355481 0.071 Uiso 1 1 calc R U . . .
H49B H 0.861900 0.563674 0.391763 0.071 Uiso 1 1 calc R U . . .
H49C H 0.827502 0.556411 0.333602 0.071 Uiso 1 1 calc R U . . .
C50 C 0.94678(17) 0.5031(3) 0.39823(15) 0.0498(10) Uani 1 1 d . . . . .
H50A H 0.964219 0.458743 0.399040 0.075 Uiso 1 1 calc R U . . .
H50B H 0.949652 0.511714 0.430610 0.075 Uiso 1 1 calc R U . . .
H50C H 0.961839 0.542978 0.389559 0.075 Uiso 1 1 calc R U . . .
C51 C 0.77548(15) 0.25275(18) 0.32867(14) 0.0346(8) Uani 1 1 d . . . . .
C52 C 0.78007(16) 0.21990(18) 0.37146(15) 0.0367(9) Uani 1 1 d . . . . .
C53 C 0.74632(18) 0.1674(2) 0.36694(17) 0.0474(10) Uani 1 1 d . . . . .
H53 H 0.749680 0.144143 0.395566 0.057 Uiso 1 1 calc R U . . .
C54 C 0.7074(2) 0.1478(2) 0.32116(19) 0.0560(12) Uani 1 1 d . . . . .
H54 H 0.683889 0.112560 0.318542 0.067 Uiso 1 1 calc R U . . .
C55 C 0.70367(18) 0.1803(2) 0.27998(18) 0.0537(11) Uani 1 1 d . . . . .
H55 H 0.676937 0.167235 0.248821 0.064 Uiso 1 1 calc R U . . .
C56 C 0.73769(16) 0.2317(2) 0.28225(15) 0.0416(9) Uani 1 1 d . . . . .
C57 C 0.73298(17) 0.2582(2) 0.23367(15) 0.0450(10) Uani 1 1 d . . . . .
H57 H 0.760053 0.294120 0.241517 0.054 Uiso 1 1 calc R U . . .
C58 C 0.6824(2) 0.2961(3) 0.20242(19) 0.0668(14) Uani 1 1 d . . . . .
H58A H 0.682242 0.318458 0.173846 0.100 Uiso 1 1 calc R U . . .
H58B H 0.677504 0.332708 0.222259 0.100 Uiso 1 1 calc R U . . .
H58C H 0.655210 0.261014 0.191325 0.100 Uiso 1 1 calc R U . . .
C59 C 0.7402(2) 0.1979(3) 0.20431(18) 0.0625(13) Uani 1 1 d . . . . .
H59A H 0.773496 0.176743 0.223754 0.094 Uiso 1 1 calc R U . . .
H59B H 0.737252 0.217116 0.173670 0.094 Uiso 1 1 calc R U . . .
H59C H 0.714649 0.161179 0.196757 0.094 Uiso 1 1 calc R U . . .
C60 C 0.82422(17) 0.2353(2) 0.42196(15) 0.0406(9) Uani 1 1 d . . . . .
H60 H 0.839372 0.281712 0.420053 0.049 Uiso 1 1 calc R U . . .
C61 C 0.8085(2) 0.2421(3) 0.46202(17) 0.0574(13) Uani 1 1 d . . . . .
H61A H 0.783824 0.280490 0.453302 0.086 Uiso 1 1 calc R U . . .
H61B H 0.837896 0.253147 0.493502 0.086 Uiso 1 1 calc R U . . .
H61C H 0.793732 0.196991 0.464773 0.086 Uiso 1 1 calc R U . . .
C62 C 0.86424(19) 0.1771(2) 0.43600(18) 0.0549(11) Uani 1 1 d . . . . .
H62A H 0.893178 0.188972 0.467640 0.082 Uiso 1 1 calc R U . . .
H62B H 0.874707 0.174073 0.410746 0.082 Uiso 1 1 calc R U . . .
H62C H 0.850405 0.131053 0.438590 0.082 Uiso 1 1 calc R U . . .
C63 C 0.9391(6) 0.0221(7) 0.3918(4) 0.105(5) Uiso 0.5 1 d D . P . .
H63A H 0.923277 -0.023975 0.390566 0.158 Uiso 0.5 1 calc R U P . .
H63B H 0.913539 0.056402 0.370652 0.158 Uiso 0.5 1 calc R U P . .
H63C H 0.963731 0.016051 0.380317 0.158 Uiso 0.5 1 calc R U P . .
C64 C 0.9641(5) 0.0485(5) 0.4423(4) 0.091(4) Uiso 0.5 1 d D . P . .
H64A H 0.989146 0.012779 0.463441 0.109 Uiso 0.5 1 calc R U P . .
H64B H 0.939036 0.053064 0.453792 0.109 Uiso 0.5 1 calc R U P . .
C65 C 0.9902(3) 0.1200(4) 0.4490(3) 0.053(2) Uiso 0.5 1 d D . P . .
H65A H 1.016370 0.115791 0.438911 0.064 Uiso 0.5 1 calc R U P . .
H65B H 0.965676 0.156257 0.427813 0.064 Uiso 0.5 1 calc R U P . .
C66 C 1.0135(4) 0.1434(4) 0.5016(3) 0.061(2) Uiso 0.5 1 d D . P . .
H66A H 0.987646 0.141968 0.512154 0.073 Uiso 0.5 1 calc R U P . .
H66B H 1.039822 0.108570 0.521890 0.073 Uiso 0.5 1 calc R U P . .
C67 C 1.0360(4) 0.2159(4) 0.5115(3) 0.061(2) Uiso 0.5 1 d D . P . .
H67A H 1.009517 0.251425 0.492921 0.073 Uiso 0.5 1 calc R U P . .
H67B H 1.060811 0.218511 0.499492 0.073 Uiso 0.5 1 calc R U P . .
C68 C 1.0616(8) 0.2351(9) 0.5657(5) 0.162(8) Uiso 0.5 1 d D . P . .
H68A H 1.075787 0.283261 0.570227 0.242 Uiso 0.5 1 calc R U P . .
H68B H 1.037124 0.233729 0.577593 0.242 Uiso 0.5 1 calc R U P . .
H68C H 1.088429 0.200808 0.584166 0.242 Uiso 0.5 1 calc R U P . .
C69 C 0.9621(3) 0.4853(3) 0.1530(3) 0.0910(19) Uiso 1 1 d . . . . .
H69A H 0.965764 0.497186 0.124163 0.137 Uiso 1 1 calc R U . . .
H69B H 0.979951 0.520613 0.178879 0.137 Uiso 1 1 calc R U . . .
H69C H 0.926547 0.485565 0.143971 0.137 Uiso 1 1 calc R U . . .
C70 C 0.9836(3) 0.4122(3) 0.1714(2) 0.0785(16) Uiso 1 1 d . . . . .
H70A H 1.018702 0.411746 0.177825 0.094 Uiso 1 1 calc R U . . .
H70B H 0.984051 0.403887 0.203084 0.094 Uiso 1 1 calc R U . . .
C71 C 0.9566(3) 0.3520(3) 0.1378(2) 0.0816(17) Uiso 1 1 d . . . . .
H71A H 0.956205 0.360949 0.106236 0.098 Uiso 1 1 calc R U . . .
H71B H 0.921411 0.353417 0.131223 0.098 Uiso 1 1 calc R U . . .
C72 C 0.9757(3) 0.2784(3) 0.1539(3) 0.0815(17) Uiso 1 1 d . . . . .
H72A H 0.981173 0.272166 0.187758 0.098 Uiso 1 1 calc R U . . .
H72B H 1.008789 0.274850 0.155367 0.098 Uiso 1 1 calc R U . . .
C73 C 0.9448(3) 0.2173(3) 0.1241(3) 0.0913(19) Uiso 1 1 d . . . . .
H73A H 0.941892 0.220381 0.090989 0.110 Uiso 1 1 calc R U . . .
H73B H 0.910754 0.222403 0.120140 0.110 Uiso 1 1 calc R U . . .
C74 C 0.9641(4) 0.1444(5) 0.1445(4) 0.124(3) Uiso 1 1 d . . . . .
H74A H 1.000415 0.143093 0.157641 0.187 Uiso 1 1 calc R U . . .
H74B H 0.948319 0.108755 0.118422 0.187 Uiso 1 1 calc R U . . .
H74C H 0.956057 0.133845 0.170877 0.187 Uiso 1 1 calc R U . . .
C75 C 0.9622(10) 0.7389(16) 0.3272(8) 0.100(8) Uiso 0.25 1 d D . P . .
H75A H 0.976405 0.733124 0.362793 0.150 Uiso 0.25 1 calc R U P . .
H75B H 0.955662 0.789577 0.318704 0.150 Uiso 0.25 1 calc R U P . .
H75C H 0.930818 0.712057 0.310420 0.150 Uiso 0.25 1 calc R U P . .
C76 C 0.9987(9) 0.7110(16) 0.3114(6) 0.103(9) Uiso 0.25 1 d D . P . .
H76A H 1.030602 0.737600 0.328990 0.124 Uiso 0.25 1 calc R U P . .
H76B H 1.005759 0.660085 0.320706 0.124 Uiso 0.25 1 calc R U P . .
C77 C 0.9794(4) 0.7181(19) 0.2569(4) 0.125(11) Uiso 0.25 1 d D . P . .
H77A H 0.960189 0.763134 0.245437 0.150 Uiso 0.25 1 calc R U P . .
H77B H 0.956246 0.678130 0.239964 0.150 Uiso 0.25 1 calc R U P . .
C78 C 0.9220(8) -0.0397(14) 0.2852(10) 0.094(8) Uiso 0.25 1 d D . P . .
H78A H 0.923033 -0.074155 0.309374 0.141 Uiso 0.25 1 calc R U P . .
H78B H 0.917629 0.008540 0.294743 0.141 Uiso 0.25 1 calc R U P . .
H78C H 0.893996 -0.051102 0.252822 0.141 Uiso 0.25 1 calc R U P . .
C79 C 0.9700(7) -0.0433(11) 0.2830(8) 0.077(6) Uiso 0.25 1 d D . P . .
H79A H 0.997943 -0.033202 0.316203 0.093 Uiso 0.25 1 calc R U P . .
H79B H 0.974376 -0.092677 0.274398 0.093 Uiso 0.25 1 calc R U P . .
C80 C 0.9741(3) 0.0058(12) 0.2480(6) 0.085(7) Uiso 0.25 1 d D . P . .
H80A H 0.966058 0.054843 0.253879 0.102 Uiso 0.25 1 calc R U P . .
H80B H 0.949198 -0.007950 0.214187 0.102 Uiso 0.25 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N2 2.030(3) . ?
Ge1 N1 2.036(3) . ?
Ge1 Cl1 2.2426(10) . ?
Ge1 C13 2.470(3) . ?
O1 C31 1.397(4) . ?
O1 C32 1.402(4) . ?
N1 C13 1.348(4) . ?
N1 C1 1.414(5) . ?
C1 C2 1.409(5) . ?
C1 C6 1.411(5) . ?
Ge2 N4 2.023(3) . ?
Ge2 N3 2.027(3) . ?
Ge2 Cl2 2.2512(10) . ?
Ge2 C38 2.470(4) . ?
N2 C13 1.326(5) . ?
N2 C14 1.422(5) . ?
C2 C3 1.383(6) . ?
C2 C10 1.529(5) . ?
N3 C38 1.329(5) . ?
N3 C39 1.422(4) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9500 . ?
N4 C38 1.344(4) . ?
N4 C51 1.432(5) . ?
C4 C5 1.397(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.517(5) . ?
C7 C8 1.532(5) . ?
C7 C9 1.545(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.533(5) . ?
C10 C12 1.543(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C26 1.486(5) . ?
C14 C19 1.409(5) . ?
C14 C15 1.418(5) . ?
C15 C16 1.390(5) . ?
C15 C23 1.517(5) . ?
C16 C17 1.379(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.369(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.523(5) . ?
C20 C22 1.533(5) . ?
C20 C21 1.551(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.534(5) . ?
C23 C24 1.534(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.399(5) . ?
C26 C31 1.406(4) . ?
C27 C28 1.389(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(5) . ?
C30 C33 1.441(5) . ?
C32 C33 1.389(5) . ?
C32 C37 1.401(5) . ?
C33 C34 1.397(5) . ?
C34 C35 1.378(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.481(5) . ?
C39 C40 1.397(5) . ?
C39 C44 1.415(5) . ?
C40 C41 1.397(5) . ?
C40 C48 1.534(5) . ?
C41 C42 1.372(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.514(5) . ?
C45 C46 1.533(6) . ?
C45 C47 1.538(7) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.513(5) . ?
C48 C50 1.518(6) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.402(6) . ?
C51 C52 1.409(5) . ?
C52 C53 1.381(5) . ?
C52 C60 1.525(6) . ?
C53 C54 1.393(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.392(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.528(6) . ?
C57 C59 1.533(6) . ?
C57 C58 1.545(7) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.535(6) . ?
C60 C61 1.538(5) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.463(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.519(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.499(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.487(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.520(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.506(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.487(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.487(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.488(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.500(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.511(10) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.505(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C77 1.511(10) 2_755 ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.498(10) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.475(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C80 1.520(10) 2_755 ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ge1 N1 65.14(12) . . ?
N2 Ge1 Cl1 95.97(8) . . ?
N1 Ge1 Cl1 99.36(8) . . ?
N2 Ge1 C13 32.43(12) . . ?
N1 Ge1 C13 33.05(11) . . ?
Cl1 Ge1 C13 102.61(8) . . ?
C31 O1 C32 104.7(2) . . ?
C13 N1 C1 128.9(3) . . ?
C13 N1 Ge1 91.5(2) . . ?
C1 N1 Ge1 136.0(2) . . ?
C2 C1 C6 120.8(4) . . ?
C2 C1 N1 117.1(3) . . ?
C6 C1 N1 122.0(3) . . ?
N4 Ge2 N3 65.02(11) . . ?
N4 Ge2 Cl2 95.93(8) . . ?
N3 Ge2 Cl2 99.93(8) . . ?
N4 Ge2 C38 32.93(11) . . ?
N3 Ge2 C38 32.52(12) . . ?
Cl2 Ge2 C38 103.36(8) . . ?
C13 N2 C14 130.1(3) . . ?
C13 N2 Ge1 92.4(2) . . ?
C14 N2 Ge1 132.6(2) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C10 119.9(3) . . ?
C1 C2 C10 121.5(4) . . ?
C38 N3 C39 126.7(3) . . ?
C38 N3 Ge2 92.4(2) . . ?
C39 N3 Ge2 137.4(2) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C38 N4 C51 129.7(3) . . ?
C38 N4 Ge2 92.2(2) . . ?
C51 N4 Ge2 132.1(2) . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 118.0(4) . . ?
C5 C6 C7 118.9(4) . . ?
C1 C6 C7 123.1(4) . . ?
C6 C7 C8 110.1(3) . . ?
C6 C7 C9 112.0(4) . . ?
C8 C7 C9 110.3(4) . . ?
C6 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 111.9(3) . . ?
C2 C10 C12 111.4(4) . . ?
C11 C10 C12 109.2(3) . . ?
C2 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
N2 C13 N1 109.9(3) . . ?
N2 C13 C26 129.1(3) . . ?
N1 C13 C26 121.0(3) . . ?
N2 C13 Ge1 55.20(16) . . ?
N1 C13 Ge1 55.49(17) . . ?
C26 C13 Ge1 171.3(2) . . ?
C19 C14 C15 119.9(3) . . ?
C19 C14 N2 122.2(3) . . ?
C15 C14 N2 117.3(3) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 C23 119.1(3) . . ?
C14 C15 C23 121.8(3) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 122.0(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C14 118.1(4) . . ?
C18 C19 C20 117.0(3) . . ?
C14 C19 C20 124.8(3) . . ?
C19 C20 C22 111.9(3) . . ?
C19 C20 C21 110.1(3) . . ?
C22 C20 C21 110.9(3) . . ?
C19 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C25 112.8(3) . . ?
C15 C23 C24 110.4(3) . . ?
C25 C23 C24 109.1(3) . . ?
C15 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 115.4(3) . . ?
C27 C26 C13 116.7(3) . . ?
C31 C26 C13 127.9(3) . . ?
C28 C27 C26 123.3(3) . . ?
C28 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 118.1(3) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 C33 132.5(3) . . ?
C31 C30 C33 105.7(3) . . ?
C30 C31 O1 111.9(3) . . ?
C30 C31 C26 121.5(3) . . ?
O1 C31 C26 126.5(3) . . ?
C33 C32 C37 122.1(3) . . ?
C33 C32 O1 111.0(3) . . ?
C37 C32 O1 126.7(3) . . ?
C32 C33 C34 121.4(3) . . ?
C32 C33 C30 106.6(3) . . ?
C34 C33 C30 131.9(3) . . ?
C35 C34 C33 117.9(3) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 119.9(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 124.2(3) . . ?
C35 C36 H36 117.9 . . ?
C37 C36 H36 117.9 . . ?
C32 C37 C36 114.4(3) . . ?
C32 C37 C38 128.1(3) . . ?
C36 C37 C38 117.4(3) . . ?
N3 C38 N4 109.1(3) . . ?
N3 C38 C37 121.3(3) . . ?
N4 C38 C37 129.6(3) . . ?
N3 C38 Ge2 55.08(18) . . ?
N4 C38 Ge2 54.92(18) . . ?
C37 C38 Ge2 170.0(3) . . ?
C40 C39 C44 121.2(3) . . ?
C40 C39 N3 122.1(3) . . ?
C44 C39 N3 116.7(3) . . ?
C41 C40 C39 118.4(3) . . ?
C41 C40 C48 119.5(3) . . ?
C39 C40 C48 122.0(3) . . ?
C42 C41 C40 121.1(4) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 118.2(3) . . ?
C43 C44 C45 120.1(3) . . ?
C39 C44 C45 121.7(3) . . ?
C44 C45 C46 112.7(4) . . ?
C44 C45 C47 110.3(4) . . ?
C46 C45 C47 110.4(4) . . ?
C44 C45 H45 107.8 . . ?
C46 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 112.1(3) . . ?
C49 C48 C40 112.3(3) . . ?
C50 C48 C40 109.4(3) . . ?
C49 C48 H48 107.6 . . ?
C50 C48 H48 107.6 . . ?
C40 C48 H48 107.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 120.5(4) . . ?
C56 C51 N4 122.1(3) . . ?
C52 C51 N4 116.8(3) . . ?
C53 C52 C51 118.9(4) . . ?
C53 C52 C60 119.0(4) . . ?
C51 C52 C60 121.7(3) . . ?
C52 C53 C54 121.2(4) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 119.0(4) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 122.2(4) . . ?
C54 C55 H55 118.9 . . ?
C56 C55 H55 118.9 . . ?
C55 C56 C51 118.1(4) . . ?
C55 C56 C57 117.4(4) . . ?
C51 C56 C57 124.4(4) . . ?
C56 C57 C59 112.0(4) . . ?
C56 C57 C58 111.2(4) . . ?
C59 C57 C58 110.5(4) . . ?
C56 C57 H57 107.6 . . ?
C59 C57 H57 107.6 . . ?
C58 C57 H57 107.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 C62 110.3(3) . . ?
C52 C60 C61 112.5(4) . . ?
C62 C60 C61 110.1(4) . . ?
C52 C60 H60 107.9 . . ?
C62 C60 H60 107.9 . . ?
C61 C60 H60 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63 C64 C65 114.4(8) . . ?
C63 C64 H64A 108.7 . . ?
C65 C64 H64A 108.7 . . ?
C63 C64 H64B 108.7 . . ?
C65 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
C66 C65 C64 110.4(6) . . ?
C66 C65 H65A 109.6 . . ?
C64 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
C64 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C67 C66 C65 115.0(7) . . ?
C67 C66 H66A 108.5 . . ?
C65 C66 H66A 108.5 . . ?
C67 C66 H66B 108.5 . . ?
C65 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
C66 C67 C68 112.7(8) . . ?
C66 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C69 115.4(6) . . ?
C71 C70 H70A 108.4 . . ?
C69 C70 H70A 108.4 . . ?
C71 C70 H70B 108.4 . . ?
C69 C70 H70B 108.4 . . ?
H70A C70 H70B 107.5 . . ?
C70 C71 C72 118.2(6) . . ?
C70 C71 H71A 107.8 . . ?
C72 C71 H71A 107.8 . . ?
C70 C71 H71B 107.8 . . ?
C72 C71 H71B 107.8 . . ?
H71A C71 H71B 107.1 . . ?
C71 C72 C73 118.4(6) . . ?
C71 C72 H72A 107.7 . . ?
C73 C72 H72A 107.7 . . ?
C71 C72 H72B 107.7 . . ?
C73 C72 H72B 107.7 . . ?
H72A C72 H72B 107.1 . . ?
C72 C73 C74 115.8(7) . . ?
C72 C73 H73A 108.3 . . ?
C74 C73 H73A 108.3 . . ?
C72 C73 H73B 108.3 . . ?
C74 C73 H73B 108.3 . . ?
H73A C73 H73B 107.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C75 112.5(10) . . ?
C77 C76 H76A 109.1 . . ?
C75 C76 H76A 109.1 . . ?
C77 C76 H76B 109.1 . . ?
C75 C76 H76B 109.1 . . ?
H76A C76 H76B 107.8 . . ?
C76 C77 C77 112.9(11) . 2_755 ?
C76 C77 H77A 109.0 . . ?
C77 C77 H77A 109.0 2_755 . ?
C76 C77 H77B 109.0 . . ?
C77 C77 H77B 109.0 2_755 . ?
H77A C77 H77B 107.8 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C78 115.9(10) . . ?
C80 C79 H79A 108.3 . . ?
C78 C79 H79A 108.3 . . ?
C80 C79 H79B 108.3 . . ?
C78 C79 H79B 108.3 . . ?
H79A C79 H79B 107.4 . . ?
C79 C80 C80 113.1(10) . 2_755 ?
C79 C80 H80A 109.0 . . ?
C80 C80 H80A 109.0 2_755 . ?
C79 C80 H80B 109.0 . . ?
C80 C80 H80B 109.0 2_755 . ?
H80A C80 H80B 107.8 . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.105


# start Validation Reply Form
_vrf_PLAT910_Cj1498              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 32 Note
RESPONSE: This arises from a systematic hardware issue for the detector of the
diffractometer. The "blind spot" routinely causes a hand full of reflections in a
dataset not to be observed. The data/parameter ratio for the structure is, however,
is more than adequate.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1493
_database_code_depnum_ccdc_archive 'CCDC 2084561'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H92 N4 Si4 Sn2'
_chemical_formula_weight         1074.99

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'
H H 0.0000 0.0000 '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                   7.9922(4)
_cell_length_b                   12.3215(6)
_cell_length_c                   15.2347(8)
_cell_angle_alpha                111.3240(10)
_cell_angle_beta                 104.1690(10)
_cell_angle_gamma                90.3260(10)
_cell_volume                     1347.56(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    5009
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.49

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.050
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15024
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5009
_reflns_number_gt                4584
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0167P)²+0.7905P] 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         5009
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0456
_refine_ls_wR_factor_gt          0.0441
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.53829(2) 0.02665(2) 0.77849(2) 0.01686(5) Uani 1 1 d . . . . .
Si1 Si 0.83796(6) 0.23804(4) 0.82787(4) 0.01182(11) Uani 1 1 d . . . . .
N1 N 0.67405(19) 0.13458(12) 0.73561(11) 0.0125(3) Uani 1 1 d . . . . .
C1 C 1.0112(3) 0.04947(19) 0.87376(16) 0.0318(5) Uani 1 1 d . . . . .
H1A H 1.107777 0.059056 0.847169 0.048 Uiso 1 1 calc R U . . .
H1B H 0.916951 -0.004406 0.821334 0.048 Uiso 1 1 calc R U . . .
H1C H 1.051005 0.017528 0.924676 0.048 Uiso 1 1 calc R U . . .
Si2 Si 0.67050(6) 0.24178(4) 0.33772(4) 0.01164(11) Uani 1 1 d . . . . .
N2 N 0.58187(19) 0.11629(12) 0.34683(10) 0.0112(3) Uani 1 1 d . . . . .
C2 C 0.9453(3) 0.16888(16) 0.91778(14) 0.0188(4) Uani 1 1 d . . . . .
H2 H 0.854015 0.155178 0.948342 0.023 Uiso 1 1 calc R U . . .
C3 C 1.0918(3) 0.25259(19) 1.00190(15) 0.0280(5) Uani 1 1 d . . . . .
H3A H 1.132225 0.218147 1.051083 0.042 Uiso 1 1 calc R U . . .
H3B H 1.048061 0.327665 1.031828 0.042 Uiso 1 1 calc R U . . .
H3C H 1.188264 0.265292 0.976370 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6357(3) 0.34877(17) 0.96205(15) 0.0221(4) Uani 1 1 d . . . . .
H4A H 0.594163 0.421830 0.998607 0.033 Uiso 1 1 calc R U . . .
H4B H 0.704724 0.316764 1.007838 0.033 Uiso 1 1 calc R U . . .
H4C H 0.536310 0.292027 0.918242 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7484(2) 0.37331(15) 0.90174(13) 0.0143(4) Uani 1 1 d . . . . .
H5 H 0.850695 0.428265 0.949482 0.017 Uiso 1 1 calc R U . . .
C6 C 0.6487(3) 0.43903(17) 0.84072(14) 0.0220(4) Uani 1 1 d . . . . .
H6A H 0.537924 0.393186 0.799700 0.033 Uiso 1 1 calc R U . . .
H6B H 0.717578 0.450585 0.799120 0.033 Uiso 1 1 calc R U . . .
H6C H 0.626876 0.515354 0.884321 0.033 Uiso 1 1 calc R U . . .
C7 C 1.0992(3) 0.40514(18) 0.83185(16) 0.0272(5) Uani 1 1 d . . . . .
H7A H 1.173661 0.401509 0.892053 0.041 Uiso 1 1 calc R U . . .
H7B H 1.020197 0.465430 0.848322 0.041 Uiso 1 1 calc R U . . .
H7C H 1.171291 0.424651 0.794995 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9931(2) 0.28568(16) 0.76941(14) 0.0181(4) Uani 1 1 d . . . . .
H8 H 0.918671 0.295219 0.710053 0.022 Uiso 1 1 calc R U . . .
C9 C 1.1165(3) 0.19572(19) 0.73247(17) 0.0302(5) Uani 1 1 d . . . . .
H9A H 1.172933 0.219225 0.690898 0.045 Uiso 1 1 calc R U . . .
H9B H 1.050593 0.118574 0.694590 0.045 Uiso 1 1 calc R U . . .
H9C H 1.204837 0.191825 0.788301 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6465(2) 0.12941(14) 0.63736(13) 0.0112(4) Uani 1 1 d . . . . .
C11 C 0.5441(2) 0.20484(15) 0.60362(13) 0.0121(4) Uani 1 1 d . . . . .
H11 H 0.489766 0.260659 0.646402 0.015 Uiso 1 1 calc R U . . .
C12 C 0.5201(2) 0.19998(14) 0.50891(13) 0.0112(4) Uani 1 1 d . . . . .
H12 H 0.448297 0.251756 0.487816 0.013 Uiso 1 1 calc R U . . .
C13 C 0.5994(2) 0.12043(14) 0.44396(12) 0.0106(4) Uani 1 1 d . . . . .
C14 C 0.6990(2) 0.04380(15) 0.47747(13) 0.0116(4) Uani 1 1 d . . . . .
H14 H 0.752725 -0.012449 0.434621 0.014 Uiso 1 1 calc R U . . .
C15 C 0.7214(2) 0.04771(15) 0.57160(13) 0.0121(4) Uani 1 1 d . . . . .
H15 H 0.789094 -0.006337 0.591779 0.014 Uiso 1 1 calc R U . . .
C16 C 0.8985(3) 0.36126(19) 0.53341(15) 0.0292(5) Uani 1 1 d . . . . .
H16A H 0.844983 0.309718 0.557317 0.044 Uiso 1 1 calc R U . . .
H16B H 0.834234 0.429940 0.539365 0.044 Uiso 1 1 calc R U . . .
H16C H 1.019166 0.386650 0.572271 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8941(2) 0.29464(16) 0.42580(14) 0.0176(4) Uani 1 1 d . . . . .
H17 H 0.948463 0.351240 0.404999 0.021 Uiso 1 1 calc R U . . .
C18 C 1.0112(2) 0.19469(19) 0.41658(17) 0.0256(5) Uani 1 1 d . . . . .
H18A H 1.130217 0.227072 0.455171 0.038 Uiso 1 1 calc R U . . .
H18B H 1.009731 0.153898 0.347836 0.038 Uiso 1 1 calc R U . . .
H18C H 0.968425 0.139400 0.440844 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6005(3) 0.47568(17) 0.35774(17) 0.0271(5) Uani 1 1 d . . . . .
H19A H 0.596505 0.456981 0.288950 0.041 Uiso 1 1 calc R U . . .
H19B H 0.720654 0.500067 0.397708 0.041 Uiso 1 1 calc R U . . .
H19C H 0.528859 0.539414 0.378975 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5307(2) 0.36662(16) 0.36968(14) 0.0169(4) Uani 1 1 d . . . . .
H20 H 0.539811 0.390146 0.440938 0.020 Uiso 1 1 calc R U . . .
C21 C 0.3366(2) 0.33457(18) 0.31739(16) 0.0246(5) Uani 1 1 d . . . . .
H21A H 0.272015 0.399517 0.346265 0.037 Uiso 1 1 calc R U . . .
H21B H 0.295217 0.264092 0.324661 0.037 Uiso 1 1 calc R U . . .
H21C H 0.318686 0.319614 0.247843 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8486(3) 0.26634(19) 0.20061(16) 0.0259(5) Uani 1 1 d . . . . .
H22A H 0.857978 0.235688 0.133144 0.039 Uiso 1 1 calc R U . . .
H22B H 0.956127 0.258024 0.244160 0.039 Uiso 1 1 calc R U . . .
H22C H 0.829421 0.349302 0.219775 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6952(2) 0.19723(16) 0.20808(14) 0.0164(4) Uani 1 1 d . . . . .
H23 H 0.722256 0.113964 0.188387 0.020 Uiso 1 1 calc R U . . .
C24 C 0.5318(3) 0.19826(18) 0.12989(15) 0.0233(5) Uani 1 1 d . . . . .
H24A H 0.507474 0.279346 0.140872 0.035 Uiso 1 1 calc R U . . .
H24B H 0.432800 0.154979 0.134184 0.035 Uiso 1 1 calc R U . . .
H24C H 0.551139 0.161122 0.064883 0.035 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
Sn1 N2 2.0753(14) 2_656 ?
Sn1 N1 2.0821(15) . ?
Si1 N1 1.7588(15) . ?
Si1 C8 1.894(2) . ?
Si1 C5 1.8974(18) . ?
Si1 C2 1.9028(19) . ?
N1 C10 1.436(2) . ?
C1 C2 1.535(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Si2 N2 1.7617(15) . ?
Si2 C20 1.8957(19) . ?
Si2 C17 1.8964(19) . ?
Si2 C23 1.909(2) . ?
N2 C13 1.434(2) . ?
C2 C3 1.538(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.533(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.532(3) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.537(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.533(3) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.393(2) . ?
C10 C11 1.396(2) . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(2) . ?
C14 C15 1.384(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.535(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.537(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.539(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.535(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.539(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.541(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N1 106.96(6) 2_656 . ?
N1 Si1 C8 108.90(8) . . ?
N1 Si1 C5 112.44(8) . . ?
C8 Si1 C5 108.13(8) . . ?
N1 Si1 C2 107.92(8) . . ?
C8 Si1 C2 113.73(9) . . ?
C5 Si1 C2 105.79(8) . . ?
C10 N1 Si1 118.09(11) . . ?
C10 N1 Sn1 125.30(11) . . ?
Si1 N1 Sn1 116.60(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 Si2 C20 111.14(8) . . ?
N2 Si2 C17 110.59(8) . . ?
C20 Si2 C17 107.25(9) . . ?
N2 Si2 C23 107.25(8) . . ?
C20 Si2 C23 112.64(8) . . ?
C17 Si2 C23 107.94(9) . . ?
C13 N2 Si2 116.07(11) . . ?
C13 N2 Sn1 123.71(11) . 2_656 ?
Si2 N2 Sn1 120.22(8) . 2_656 ?
C1 C2 C3 109.55(17) . . ?
C1 C2 Si1 116.13(14) . . ?
C3 C2 Si1 112.14(14) . . ?
C1 C2 H2 106.1 . . ?
C3 C2 H2 106.1 . . ?
Si1 C2 H2 106.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C4 109.32(16) . . ?
C6 C5 Si1 113.80(13) . . ?
C4 C5 Si1 113.45(12) . . ?
C6 C5 H5 106.6 . . ?
C4 C5 H5 106.6 . . ?
Si1 C5 H5 106.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C7 108.86(16) . . ?
C9 C8 Si1 114.96(14) . . ?
C7 C8 Si1 114.87(14) . . ?
C9 C8 H8 105.8 . . ?
C7 C8 H8 105.8 . . ?
Si1 C8 H8 105.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 117.34(16) . . ?
C15 C10 N1 120.82(16) . . ?
C11 C10 N1 121.84(16) . . ?
C12 C11 C10 121.35(17) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 121.27(16) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 117.14(16) . . ?
C14 C13 N2 120.41(16) . . ?
C12 C13 N2 122.46(15) . . ?
C15 C14 C13 121.60(17) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C10 121.27(16) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16 C17 C18 110.10(17) . . ?
C16 C17 Si2 115.89(14) . . ?
C18 C17 Si2 111.73(13) . . ?
C16 C17 H17 106.1 . . ?
C18 C17 H17 106.1 . . ?
Si2 C17 H17 106.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C19 110.72(16) . . ?
C21 C20 Si2 115.04(13) . . ?
C19 C20 Si2 112.27(13) . . ?
C21 C20 H20 106.0 . . ?
C19 C20 H20 106.0 . . ?
Si2 C20 H20 106.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C23 C24 108.65(16) . . ?
C22 C23 Si2 113.88(13) . . ?
C24 C23 Si2 115.83(14) . . ?
C22 C23 H23 105.9 . . ?
C24 C23 H23 105.9 . . ?
Si2 C23 H23 105.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.056

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

data_Cj1495
_database_code_depnum_ccdc_archive 'CCDC 2084568'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H92 N4 Si4 Sn2'
_chemical_formula_weight         1074.99

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   14.8476(6)
_cell_length_b                   9.5319(3)
_cell_length_c                   19.2672(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.133(3)
_cell_angle_gamma                90
_cell_volume                     2705.70(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11390
_cell_measurement_theta_min      3.4160
_cell_measurement_theta_max      29.2670

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.046
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25186
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.429
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5018
_reflns_number_gt                4180
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.1112P)²+20.5523P] 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         5018
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2152
_refine_ls_wR_factor_gt          0.2033
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Sn1 Sn 0.66795(4) 0.26939(6) 0.60801(3) 0.0455(2) Uani 1 1 d . . . . .
Si1 Si 0.76278(12) 0.33437(19) 0.46409(9) 0.0320(4) Uani 1 1 d . . . . .
N1 N 0.6657(4) 0.3396(7) 0.5056(3) 0.0423(14) Uani 1 1 d . . . . .
C1 C 0.7751(5) 0.4955(8) 0.4084(4) 0.0398(16) Uani 1 1 d . . . . .
H1 H 0.717496 0.501099 0.375592 0.048 Uiso 1 1 calc R U . . .
Si2 Si 0.45164(12) 0.61237(19) 0.27269(9) 0.0312(4) Uani 1 1 d . . . . .
N2 N 0.4248(4) 0.5904(6) 0.3574(3) 0.0383(13) Uani 1 1 d . . . . .
C2 C 0.8501(6) 0.4865(11) 0.3623(5) 0.062(2) Uani 1 1 d . . . . .
H2A H 0.843948 0.563825 0.328453 0.093 Uiso 1 1 calc R U . . .
H2B H 0.846007 0.396854 0.337195 0.093 Uiso 1 1 calc R U . . .
H2C H 0.909117 0.493152 0.391198 0.093 Uiso 1 1 calc R U . . .
C3 C 0.7793(6) 0.6335(8) 0.4513(5) 0.054(2) Uani 1 1 d . . . . .
H3A H 0.836423 0.637030 0.482776 0.080 Uiso 1 1 calc R U . . .
H3B H 0.728125 0.636812 0.478845 0.080 Uiso 1 1 calc R U . . .
H3C H 0.776029 0.713895 0.419375 0.080 Uiso 1 1 calc R U . . .
C4 C 0.8624(6) 0.3041(9) 0.5348(4) 0.0490(19) Uani 1 1 d . . . . .
H4 H 0.843345 0.226644 0.564789 0.059 Uiso 1 1 calc R U . . .
C5 C 0.9480(6) 0.2533(12) 0.5073(6) 0.071(3) Uani 1 1 d . . . . .
H5A H 0.968563 0.324269 0.475958 0.107 Uiso 1 1 calc R U . . .
H5B H 0.935363 0.165394 0.481539 0.107 Uiso 1 1 calc R U . . .
H5C H 0.995495 0.237440 0.546576 0.107 Uiso 1 1 calc R U . . .
C6 C 0.8816(8) 0.4325(11) 0.5837(5) 0.068(3) Uani 1 1 d . . . . .
H6A H 0.923741 0.405412 0.624717 0.102 Uiso 1 1 calc R U . . .
H6B H 0.824630 0.465535 0.598775 0.102 Uiso 1 1 calc R U . . .
H6C H 0.908625 0.507843 0.558483 0.102 Uiso 1 1 calc R U . . .
C7 C 0.7585(6) 0.1776(9) 0.4041(5) 0.054(2) Uani 1 1 d . . . . .
H7 H 0.819158 0.172174 0.386770 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7468(9) 0.0400(9) 0.4435(7) 0.082(3) Uani 1 1 d . . . . .
H8A H 0.687871 0.040078 0.461350 0.122 Uiso 1 1 calc R U . . .
H8B H 0.795400 0.031494 0.482611 0.122 Uiso 1 1 calc R U . . .
H8C H 0.749807 -0.039451 0.411527 0.122 Uiso 1 1 calc R U . . .
C9 C 0.6871(6) 0.1920(10) 0.3381(5) 0.058(2) Uani 1 1 d . . . . .
H9A H 0.693206 0.113056 0.306507 0.087 Uiso 1 1 calc R U . . .
H9B H 0.697148 0.280203 0.314101 0.087 Uiso 1 1 calc R U . . .
H9C H 0.625927 0.191951 0.352308 0.087 Uiso 1 1 calc R U . . .
C10 C 0.5740(5) 0.3440(8) 0.4699(4) 0.0404(16) Uani 1 1 d . . . . .
C11 C 0.5128(6) 0.2344(8) 0.4765(4) 0.0451(18) Uani 1 1 d . . . . .
H11 H 0.535005 0.150626 0.499232 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4262(5) 0.2425(6) 0.4527(5) 0.0442(19) Uani 1 1 d . . . . .
H12 H 0.384948 0.172773 0.464523 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3939(5) 0.3609(8) 0.4075(4) 0.0430(17) Uani 1 1 d . . . . .
H13 H 0.333198 0.363609 0.385205 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4546(5) 0.4700(7) 0.3980(4) 0.0382(15) Uani 1 1 d . . . . .
C15 C 0.5449(5) 0.4644(8) 0.4309(3) 0.0374(15) Uani 1 1 d . . . . .
H15 H 0.585397 0.540304 0.426860 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5128(5) 0.4494(8) 0.2485(4) 0.0409(16) Uani 1 1 d . . . . .
H16 H 0.556876 0.424676 0.290322 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4508(8) 0.3210(10) 0.2334(5) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.411248 0.335434 0.189369 0.101 Uiso 1 1 calc R U . . .
H17B H 0.413586 0.308755 0.271577 0.101 Uiso 1 1 calc R U . . .
H17C H 0.488023 0.237114 0.229679 0.101 Uiso 1 1 calc R U . . .
C18 C 0.5682(7) 0.4649(10) 0.1877(4) 0.062(2) Uani 1 1 d . . . . .
H18A H 0.602519 0.378530 0.182614 0.094 Uiso 1 1 calc R U . . .
H18B H 0.610308 0.543809 0.196685 0.094 Uiso 1 1 calc R U . . .
H18C H 0.527298 0.482419 0.144610 0.094 Uiso 1 1 calc R U . . .
C19 C 0.5276(5) 0.7679(8) 0.2642(4) 0.0410(16) Uani 1 1 d . . . . .
H19 H 0.541223 0.767852 0.214623 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6190(6) 0.7549(9) 0.3096(6) 0.061(3) Uani 1 1 d . . . . .
H20A H 0.658113 0.833424 0.299884 0.091 Uiso 1 1 calc R U . . .
H20B H 0.647979 0.666265 0.299150 0.091 Uiso 1 1 calc R U . . .
H20C H 0.609641 0.756497 0.359096 0.091 Uiso 1 1 calc R U . . .
C21 C 0.4856(7) 0.9109(8) 0.2760(5) 0.059(2) Uani 1 1 d . . . . .
H21A H 0.469773 0.915816 0.323839 0.088 Uiso 1 1 calc R U . . .
H21B H 0.430822 0.923621 0.242672 0.088 Uiso 1 1 calc R U . . .
H21C H 0.529433 0.985012 0.269166 0.088 Uiso 1 1 calc R U . . .
C22 C 0.3416(5) 0.6529(8) 0.2129(4) 0.0434(17) Uani 1 1 d . . . . .
H22 H 0.323084 0.749607 0.225336 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2619(6) 0.5581(10) 0.2219(5) 0.063(2) Uani 1 1 d . . . . .
H23A H 0.207881 0.591447 0.192016 0.094 Uiso 1 1 calc R U . . .
H23B H 0.250415 0.559655 0.270878 0.094 Uiso 1 1 calc R U . . .
H23C H 0.275845 0.462066 0.208581 0.094 Uiso 1 1 calc R U . . .
C24 C 0.3567(6) 0.6582(11) 0.1369(4) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.374931 0.565297 0.122001 0.088 Uiso 1 1 calc R U . . .
H24B H 0.404528 0.726365 0.130941 0.088 Uiso 1 1 calc R U . . .
H24C H 0.300281 0.686566 0.108427 0.088 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
Sn1 N1 2.080(6) . ?
Sn1 N2 2.087(6) 3_666 ?
Si1 N1 1.733(6) . ?
Si1 C7 1.885(8) . ?
Si1 C1 1.895(8) . ?
Si1 C4 1.904(8) . ?
N1 C10 1.449(10) . ?
C1 C2 1.512(11) . ?
C1 C3 1.551(11) . ?
C1 H1 1.0000 . ?
Si2 N2 1.740(6) . ?
Si2 C19 1.882(7) . ?
Si2 C16 1.887(7) . ?
Si2 C22 1.918(7) . ?
N2 C14 1.428(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.517(13) . ?
C4 C6 1.550(12) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.536(14) . ?
C7 C9 1.557(12) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.400(11) . ?
C10 C15 1.409(10) . ?
C11 C12 1.314(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.469(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(10) . ?
C15 H15 0.9500 . ?
C16 C18 1.520(11) . ?
C16 C17 1.537(12) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.526(11) . ?
C19 C21 1.528(11) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.509(12) . ?
C22 C23 1.515(11) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 99.4(2) . 3_666 ?
N1 Si1 C7 109.8(4) . . ?
N1 Si1 C1 112.5(3) . . ?
C7 Si1 C1 107.1(4) . . ?
N1 Si1 C4 106.9(3) . . ?
C7 Si1 C4 106.4(4) . . ?
C1 Si1 C4 114.0(4) . . ?
C10 N1 Si1 124.7(5) . . ?
C10 N1 Sn1 111.3(4) . . ?
Si1 N1 Sn1 120.8(3) . . ?
C2 C1 C3 112.2(7) . . ?
C2 C1 Si1 114.7(6) . . ?
C3 C1 Si1 112.7(5) . . ?
C2 C1 H1 105.4 . . ?
C3 C1 H1 105.4 . . ?
Si1 C1 H1 105.4 . . ?
N2 Si2 C19 112.7(3) . . ?
N2 Si2 C16 107.8(3) . . ?
C19 Si2 C16 108.3(4) . . ?
N2 Si2 C22 108.1(3) . . ?
C19 Si2 C22 105.3(3) . . ?
C16 Si2 C22 114.7(3) . . ?
C14 N2 Si2 121.3(5) . . ?
C14 N2 Sn1 120.8(4) . 3_666 ?
Si2 N2 Sn1 117.3(3) . 3_666 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 111.4(8) . . ?
C5 C4 Si1 114.1(6) . . ?
C6 C4 Si1 112.6(6) . . ?
C5 C4 H4 106.0 . . ?
C6 C4 H4 106.0 . . ?
Si1 C4 H4 106.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C9 111.8(8) . . ?
C8 C7 Si1 111.8(7) . . ?
C9 C7 Si1 113.4(6) . . ?
C8 C7 H7 106.4 . . ?
C9 C7 H7 106.4 . . ?
Si1 C7 H7 106.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.8(7) . . ?
C11 C10 N1 121.1(7) . . ?
C15 C10 N1 119.0(7) . . ?
C12 C11 C10 122.9(7) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 119.0(6) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 118.7(7) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 120.2(7) . . ?
C13 C14 N2 120.5(6) . . ?
C15 C14 N2 119.3(6) . . ?
C10 C15 C14 118.7(7) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C18 C16 C17 107.5(7) . . ?
C18 C16 Si2 115.6(5) . . ?
C17 C16 Si2 114.0(6) . . ?
C18 C16 H16 106.4 . . ?
C17 C16 H16 106.4 . . ?
Si2 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 . . ?
C20 C19 C21 109.7(7) . . ?
C20 C19 Si2 112.7(5) . . ?
C21 C19 Si2 115.4(6) . . ?
C20 C19 H19 106.1 . . ?
C21 C19 H19 106.1 . . ?
Si2 C19 H19 106.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.1(7) . . ?
C24 C22 Si2 111.8(6) . . ?
C23 C22 Si2 115.5(6) . . ?
C24 C22 H22 106.3 . . ?
C23 C22 H22 106.3 . . ?
Si2 C22 H22 106.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         3.904
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.154


# start Validation Reply Form
_vrf_PLAT971_Cj1495              
;
PROBLEM: Check Calcd Resid. Dens. 0.85A From Sn1 4.12 eA-3
RESPONSE: residual electron density peaks near Sn1 and C13 arises from the
crystal used for the experiment being a non-merohedral twin, the diffraction
patterns of which could not be deconvoluted. Despite the residual electron density
in difference maps, the structure refinement converged well, 
and the molecular connectivity of the structure is unambiguous.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1492
_database_code_depnum_ccdc_archive 'CCDC 2084565'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H92 Ge2 N4 Si4'
_chemical_formula_weight         982.79

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'
Si Si 0.0817 0.0704 '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'

_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                   14.8934(7)
_cell_length_b                   9.6017(4)
_cell_length_c                   18.8362(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.359(4)
_cell_angle_gamma                90
_cell_volume                     2677.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6331
_cell_measurement_theta_min      3.4670
_cell_measurement_theta_max      30.6280

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.247
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79005
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24553
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.476
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4981
_reflns_number_gt                3871
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0720P)²+5.5868P] 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         4981
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1504
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.32519(3) 0.32000(5) 0.38599(2) 0.03722(17) Uani 1 1 d . . . . .
Si1 Si 0.45159(7) 0.39637(11) 0.27087(5) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.4204(2) 0.4251(4) 0.35746(18) 0.0360(8) Uani 1 1 d . . . . .
C1 C 0.3443(3) 0.3640(5) 0.2087(2) 0.0370(10) Uani 1 1 d . . . . .
H1 H 0.319250 0.273541 0.224065 0.044 Uiso 1 1 calc R U . . .
Si2 Si 0.76117(7) 0.66736(11) 0.46849(5) 0.0263(3) Uani 1 1 d . . . . .
N2 N 0.6653(2) 0.6532(4) 0.51463(18) 0.0341(8) Uani 1 1 d . . . . .
C2 C 0.2691(3) 0.4707(6) 0.2108(3) 0.0537(13) Uani 1 1 d . . . . .
H2A H 0.257493 0.485877 0.260404 0.081 Uiso 1 1 calc R U . . .
H2B H 0.214066 0.436228 0.183026 0.081 Uiso 1 1 calc R U . . .
H2C H 0.287410 0.558673 0.190301 0.081 Uiso 1 1 calc R U . . .
C3 C 0.3647(3) 0.3427(6) 0.1313(2) 0.0499(12) Uani 1 1 d . . . . .
H3A H 0.388480 0.429414 0.113228 0.075 Uiso 1 1 calc R U . . .
H3B H 0.309068 0.316701 0.101477 0.075 Uiso 1 1 calc R U . . .
H3C H 0.409580 0.268467 0.129651 0.075 Uiso 1 1 calc R U . . .
C4 C 0.5214(3) 0.2344(4) 0.2673(2) 0.0372(10) Uani 1 1 d . . . . .
H4 H 0.538059 0.227320 0.217420 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4722(4) 0.0998(5) 0.2819(3) 0.0544(13) Uani 1 1 d . . . . .
H5A H 0.457659 0.099835 0.331405 0.082 Uiso 1 1 calc R U . . .
H5B H 0.511129 0.020025 0.274463 0.082 Uiso 1 1 calc R U . . .
H5C H 0.416359 0.093149 0.249345 0.082 Uiso 1 1 calc R U . . .
C6 C 0.6105(3) 0.2426(5) 0.3169(3) 0.0545(14) Uani 1 1 d . . . . .
H6A H 0.641544 0.329975 0.308213 0.082 Uiso 1 1 calc R U . . .
H6B H 0.649192 0.163750 0.307288 0.082 Uiso 1 1 calc R U . . .
H6C H 0.597673 0.239313 0.366773 0.082 Uiso 1 1 calc R U . . .
C7 C 0.5205(3) 0.5510(4) 0.2472(2) 0.0346(9) Uani 1 1 d . . . . .
H7 H 0.563785 0.570992 0.290527 0.042 Uiso 1 1 calc R U . . .
C8 C 0.4667(4) 0.6858(5) 0.2309(3) 0.0571(14) Uani 1 1 d . . . . .
H8A H 0.425266 0.673595 0.187218 0.086 Uiso 1 1 calc R U . . .
H8B H 0.508467 0.762453 0.224373 0.086 Uiso 1 1 calc R U . . .
H8C H 0.432031 0.707466 0.270828 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5784(4) 0.5256(6) 0.1864(3) 0.0602(15) Uani 1 1 d . . . . .
H9A H 0.616270 0.443177 0.197204 0.090 Uiso 1 1 calc R U . . .
H9B H 0.616944 0.606839 0.181198 0.090 Uiso 1 1 calc R U . . .
H9C H 0.539072 0.510439 0.141836 0.090 Uiso 1 1 calc R U . . .
C10 C 0.4551(3) 0.5439(4) 0.3993(2) 0.0317(9) Uani 1 1 d . . . . .
C11 C 0.3991(3) 0.6572(5) 0.4089(2) 0.0394(10) Uani 1 1 d . . . . .
H11 H 0.339484 0.659521 0.385051 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4299(3) 0.7668(4) 0.4533(2) 0.0381(10) Uani 1 1 d . . . . .
H12 H 0.390626 0.841622 0.461528 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5179(3) 0.7665(4) 0.4855(2) 0.0380(10) Uani 1 1 d . . . . .
H13 H 0.539337 0.843642 0.514100 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5758(3) 0.6558(4) 0.4769(2) 0.0305(9) Uani 1 1 d . . . . .
C15 C 0.5440(3) 0.5428(5) 0.4334(2) 0.0324(9) Uani 1 1 d . . . . .
H15 H 0.582577 0.466060 0.427136 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7517(3) 0.8273(4) 0.4105(3) 0.0423(11) Uani 1 1 d . . . . .
H16 H 0.812048 0.839271 0.392696 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6820(4) 0.8166(5) 0.3431(3) 0.0509(12) Uani 1 1 d . . . . .
H17A H 0.695232 0.734212 0.315385 0.076 Uiso 1 1 calc R U . . .
H17B H 0.685671 0.900223 0.313755 0.076 Uiso 1 1 calc R U . . .
H17C H 0.621015 0.808619 0.357655 0.076 Uiso 1 1 calc R U . . .
C18 C 0.7362(4) 0.9591(5) 0.4539(3) 0.0636(15) Uani 1 1 d . . . . .
H18A H 0.676832 0.953969 0.471527 0.095 Uiso 1 1 calc R U . . .
H18B H 0.738643 1.041265 0.423285 0.095 Uiso 1 1 calc R U . . .
H18C H 0.783273 0.966061 0.494415 0.095 Uiso 1 1 calc R U . . .
C19 C 0.8620(3) 0.6926(5) 0.5386(2) 0.0374(10) Uani 1 1 d . . . . .
H19 H 0.842582 0.762798 0.573044 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8897(4) 0.5627(5) 0.5830(3) 0.0528(13) Uani 1 1 d . . . . .
H20A H 0.835935 0.519611 0.599276 0.079 Uiso 1 1 calc R U . . .
H20B H 0.931767 0.589307 0.624554 0.079 Uiso 1 1 calc R U . . .
H20C H 0.919197 0.496120 0.553709 0.079 Uiso 1 1 calc R U . . .
C21 C 0.9448(3) 0.7558(7) 0.5084(3) 0.0595(15) Uani 1 1 d . . . . .
H21A H 0.965928 0.691977 0.473239 0.089 Uiso 1 1 calc R U . . .
H21B H 0.993144 0.770732 0.547381 0.089 Uiso 1 1 calc R U . . .
H21C H 0.928062 0.845104 0.485419 0.089 Uiso 1 1 calc R U . . .
C22 C 0.7719(3) 0.5115(4) 0.4087(2) 0.0323(9) Uani 1 1 d . . . . .
H22 H 0.714370 0.508255 0.375869 0.039 Uiso 1 1 calc R U . . .
C23 C 0.7778(3) 0.3707(5) 0.4482(3) 0.0440(11) Uani 1 1 d . . . . .
H23A H 0.837095 0.362031 0.476115 0.066 Uiso 1 1 calc R U . . .
H23B H 0.769555 0.294724 0.413417 0.066 Uiso 1 1 calc R U . . .
H23C H 0.730400 0.365985 0.480360 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8471(3) 0.5255(6) 0.3604(3) 0.0540(13) Uani 1 1 d . . . . .
H24A H 0.837951 0.610649 0.331828 0.081 Uiso 1 1 calc R U . . .
H24B H 0.846118 0.444642 0.328510 0.081 Uiso 1 1 calc R U . . .
H24C H 0.905646 0.530037 0.389717 0.081 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N1 1.867(3) . ?
Ge1 N2 1.879(3) 3_666 ?
Si1 N1 1.766(3) . ?
Si1 C4 1.876(4) . ?
Si1 C7 1.887(4) . ?
Si1 C1 1.900(4) . ?
N1 C10 1.449(5) . ?
C1 C2 1.521(6) . ?
C1 C3 1.537(6) . ?
C1 H1 1.0000 . ?
Si2 N2 1.756(3) . ?
Si2 C16 1.880(4) . ?
Si2 C22 1.890(4) . ?
Si2 C19 1.902(4) . ?
N2 C14 1.441(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.525(7) . ?
C4 C6 1.539(6) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.527(6) . ?
C7 C8 1.535(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.396(6) . ?
C10 C15 1.406(6) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(6) . ?
C15 H15 0.9500 . ?
C16 C18 1.537(7) . ?
C16 C17 1.553(7) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.533(6) . ?
C19 C21 1.540(6) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.525(6) . ?
C22 C23 1.541(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ge1 N2 103.73(14) . 3_666 ?
N1 Si1 C4 111.46(19) . . ?
N1 Si1 C7 107.50(17) . . ?
C4 Si1 C7 109.0(2) . . ?
N1 Si1 C1 107.79(18) . . ?
C4 Si1 C1 105.89(19) . . ?
C7 Si1 C1 115.2(2) . . ?
C10 N1 Si1 120.7(3) . . ?
C10 N1 Ge1 120.4(3) . . ?
Si1 N1 Ge1 117.86(18) . . ?
C2 C1 C3 109.7(4) . . ?
C2 C1 Si1 116.4(3) . . ?
C3 C1 Si1 111.4(3) . . ?
C2 C1 H1 106.2 . . ?
C3 C1 H1 106.2 . . ?
Si1 C1 H1 106.2 . . ?
N2 Si2 C16 109.7(2) . . ?
N2 Si2 C22 111.15(18) . . ?
C16 Si2 C22 107.8(2) . . ?
N2 Si2 C19 106.76(18) . . ?
C16 Si2 C19 107.6(2) . . ?
C22 Si2 C19 113.72(19) . . ?
C14 N2 Si2 120.9(3) . . ?
C14 N2 Ge1 116.9(3) . 3_666 ?
Si2 N2 Ge1 120.45(18) . 3_666 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C6 109.4(4) . . ?
C5 C4 Si1 114.6(3) . . ?
C6 C4 Si1 112.3(3) . . ?
C5 C4 H4 106.6 . . ?
C6 C4 H4 106.6 . . ?
Si1 C4 H4 106.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 108.1(4) . . ?
C9 C7 Si1 114.7(3) . . ?
C8 C7 Si1 115.1(3) . . ?
C9 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
Si1 C7 H7 106.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 119.5(4) . . ?
C11 C10 N1 120.2(4) . . ?
C15 C10 N1 120.2(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 119.0(4) . . ?
C13 C14 N2 120.5(4) . . ?
C15 C14 N2 120.5(4) . . ?
C10 C15 C14 119.9(4) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C18 C16 C17 111.2(4) . . ?
C18 C16 Si2 111.7(3) . . ?
C17 C16 Si2 114.9(3) . . ?
C18 C16 H16 106.1 . . ?
C17 C16 H16 106.1 . . ?
Si2 C16 H16 106.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 110.1(4) . . ?
C20 C19 Si2 114.8(3) . . ?
C21 C19 Si2 113.4(3) . . ?
C20 C19 H19 105.9 . . ?
C21 C19 H19 105.9 . . ?
Si2 C19 H19 105.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 111.1(4) . . ?
C24 C22 Si2 113.7(3) . . ?
C23 C22 Si2 114.2(3) . . ?
C24 C22 H22 105.7 . . ?
C23 C22 H22 105.7 . . ?
Si2 C22 H22 105.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         2.088
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.089


# start Validation Reply Form
_vrf_PLAT094_Cj1492              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 4.05 Report
RESPONSE: This arises from the highest residual electron density peak of
2.09 e-/A3 near Ge1, which is apparently caused by a disorder of the whole
molecule over two sites. However, the minor component of this disorder is very
small, and hence the disorder could not be modelled. The molecular framework and
metrical paramets for the structure are unambiguous.
;
_vrf_PLAT910_Cj1492              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: This arises from a systematic hardware issue for the detector of the
diffractometer. The "blind spot" routinely causes a hand full of reflections in a
dataset not to be observed. The data/parameter ratio for the structure is, however,
is more than adequate.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1489
_database_code_depnum_ccdc_archive 'CCDC 2084562'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 N2 Si2'
_chemical_formula_weight         376.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.50330(10)
_cell_length_b                   24.7877(2)
_cell_length_c                   10.00290(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.9600(10)
_cell_angle_gamma                90
_cell_volume                     2092.85(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    16716
_cell_measurement_theta_min      4.7780
_cell_measurement_theta_max      76.8660

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.583
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20480
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         6.344
_diffrn_reflns_theta_max         68.995
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3887
_reflns_number_gt                3796
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0614P)²+0.9039P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3887
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0991
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.05362(4) 0.64897(2) 0.12896(4) 0.01779(12) Uani 1 1 d . . . . .
N1 N 0.13701(15) 0.58812(5) 0.08938(12) 0.0220(3) Uani 1 1 d . . . . .
C1 C -0.20526(17) 0.68095(6) 0.26657(14) 0.0210(3) Uani 1 1 d . . . . .
H1 H -0.160042 0.715943 0.264685 0.025 Uiso 1 1 calc R U . . .
Si2 Si 0.49915(4) 0.35827(2) 0.19221(3) 0.01612(12) Uani 1 1 d . . . . .
N2 N 0.40611(15) 0.41629(5) 0.12628(12) 0.0204(3) Uani 1 1 d . . . . .
C2 C -0.34477(18) 0.67403(6) 0.32334(14) 0.0244(3) Uani 1 1 d . . . . .
H2 H -0.393919 0.704065 0.360234 0.029 Uiso 1 1 calc R U . . .
C3 C -0.41258(17) 0.62312(6) 0.32617(15) 0.0259(3) Uani 1 1 d . . . . .
H3 H -0.508448 0.618358 0.364628 0.031 Uiso 1 1 calc R U . . .
C4 C -0.34058(18) 0.57937(6) 0.27303(15) 0.0263(3) Uani 1 1 d . . . . .
H4 H -0.386965 0.544555 0.274886 0.032 Uiso 1 1 calc R U . . .
C5 C -0.20003(17) 0.58642(6) 0.21680(14) 0.0223(3) Uani 1 1 d . . . . .
H5 H -0.150912 0.556124 0.181047 0.027 Uiso 1 1 calc R U . . .
C6 C -0.12963(16) 0.63745(5) 0.21199(13) 0.0180(3) Uani 1 1 d . . . . .
H6 H 0.386(2) 0.4182(7) 0.040(2) 0.029(5) Uiso 1 1 d . . . . .
C7 C -0.0021(2) 0.68239(6) -0.03673(15) 0.0281(3) Uani 1 1 d . . . . .
H7A H 0.094083 0.691906 -0.076444 0.042 Uiso 1 1 calc R U . . .
H7B H -0.062915 0.715160 -0.023878 0.042 Uiso 1 1 calc R U . . .
H7C H -0.066620 0.657686 -0.097076 0.042 Uiso 1 1 calc R U . . .
H7 H 0.135(2) 0.5820(7) 0.008(2) 0.028(5) Uiso 1 1 d . . . . .
C8 C 0.19168(17) 0.69243(6) 0.24139(14) 0.0235(3) Uani 1 1 d . . . . .
H8A H 0.219283 0.674254 0.328060 0.035 Uiso 1 1 calc R U . . .
H8B H 0.140125 0.726939 0.255958 0.035 Uiso 1 1 calc R U . . .
H8C H 0.288112 0.698930 0.199196 0.035 Uiso 1 1 calc R U . . .
C9 C 0.20979(15) 0.54736(5) 0.17153(13) 0.0176(3) Uani 1 1 d . . . . .
C10 C 0.22095(16) 0.55025(5) 0.31238(13) 0.0190(3) Uani 1 1 d . . . . .
H10 H 0.175285 0.579699 0.354686 0.023 Uiso 1 1 calc R U . . .
C11 C 0.29929(16) 0.50970(5) 0.38921(13) 0.0189(3) Uani 1 1 d . . . . .
H11 H 0.308730 0.512268 0.484608 0.023 Uiso 1 1 calc R U . . .
C12 C 0.36449(16) 0.46537(5) 0.33089(13) 0.0183(3) Uani 1 1 d . . . . .
H12 H 0.419353 0.438410 0.385648 0.022 Uiso 1 1 calc R U . . .
C13 C 0.34811(15) 0.46102(5) 0.18986(13) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.27268(16) 0.50246(5) 0.11278(13) 0.0190(3) Uani 1 1 d . . . . .
H14 H 0.263815 0.500074 0.017372 0.023 Uiso 1 1 calc R U . . .
C15 C 0.38337(18) 0.32100(6) 0.30895(14) 0.0239(3) Uani 1 1 d . . . . .
H15A H 0.374212 0.343160 0.388778 0.036 Uiso 1 1 calc R U . . .
H15B H 0.437577 0.287161 0.336308 0.036 Uiso 1 1 calc R U . . .
H15C H 0.277370 0.313065 0.263232 0.036 Uiso 1 1 calc R U . . .
C16 C 0.52273(18) 0.31628(6) 0.04177(14) 0.0237(3) Uani 1 1 d . . . . .
H16A H 0.418166 0.305131 -0.001413 0.036 Uiso 1 1 calc R U . . .
H16B H 0.585912 0.284238 0.069530 0.036 Uiso 1 1 calc R U . . .
H16C H 0.576526 0.337349 -0.022054 0.036 Uiso 1 1 calc R U . . .
C17 C 0.69935(16) 0.37513(5) 0.28252(13) 0.0177(3) Uani 1 1 d . . . . .
C18 C 0.78342(17) 0.33740(6) 0.36744(14) 0.0222(3) Uani 1 1 d . . . . .
H18 H 0.734392 0.304161 0.385240 0.027 Uiso 1 1 calc R U . . .
C19 C 0.93706(19) 0.34758(6) 0.42622(15) 0.0266(3) Uani 1 1 d . . . . .
H19 H 0.992516 0.321141 0.482301 0.032 Uiso 1 1 calc R U . . .
C20 C 1.00932(18) 0.39598(7) 0.40336(15) 0.0277(3) Uani 1 1 d . . . . .
H20 H 1.114136 0.402973 0.444100 0.033 Uiso 1 1 calc R U . . .
C21 C 0.92863(19) 0.43441(6) 0.32080(16) 0.0284(3) Uani 1 1 d . . . . .
H21 H 0.977936 0.467822 0.305015 0.034 Uiso 1 1 calc R U . . .
C22 C 0.77529(17) 0.42391(6) 0.26115(14) 0.0222(3) Uani 1 1 d . . . . .
H22 H 0.720923 0.450450 0.204646 0.027 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
Si1 N1 1.7327(12) . ?
Si1 C7 1.8620(15) . ?
Si1 C8 1.8665(15) . ?
Si1 C6 1.8743(15) . ?
N1 C9 1.3986(18) . ?
N1 H7 0.83(2) . ?
C1 C2 1.386(2) . ?
C1 C6 1.3997(19) . ?
C1 H1 0.9500 . ?
Si2 N2 1.7328(12) . ?
Si2 C16 1.8604(14) . ?
Si2 C15 1.8614(15) . ?
Si2 C17 1.8751(14) . ?
N2 C13 1.3976(17) . ?
N2 H6 0.86(2) . ?
C2 C3 1.389(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(2) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.3950(19) . ?
C9 C10 1.4024(19) . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3905(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.4048(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3934(19) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.399(2) . ?
C17 C18 1.4000(19) . ?
C18 C19 1.389(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Si1 C7 104.52(6) . . ?
N1 Si1 C8 113.28(7) . . ?
C7 Si1 C8 110.67(7) . . ?
N1 Si1 C6 110.72(6) . . ?
C7 Si1 C6 109.08(7) . . ?
C8 Si1 C6 108.48(6) . . ?
C9 N1 Si1 131.21(10) . . ?
C9 N1 H7 113.7(13) . . ?
Si1 N1 H7 115.1(13) . . ?
C2 C1 C6 121.39(13) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
N2 Si2 C16 104.21(6) . . ?
N2 Si2 C15 113.51(7) . . ?
C16 Si2 C15 110.29(7) . . ?
N2 Si2 C17 110.14(6) . . ?
C16 Si2 C17 109.51(6) . . ?
C15 Si2 C17 109.07(6) . . ?
C13 N2 Si2 130.94(10) . . ?
C13 N2 H6 111.9(12) . . ?
Si2 N2 H6 117.0(12) . . ?
C1 C2 C3 119.90(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.02(14) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.91(13) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 121.19(13) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.58(13) . . ?
C1 C6 Si1 120.09(10) . . ?
C5 C6 Si1 122.26(10) . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 N1 119.59(12) . . ?
C14 C9 C10 118.77(12) . . ?
N1 C9 C10 121.64(12) . . ?
C11 C10 C9 119.31(12) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 121.99(12) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 119.08(12) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 N2 119.82(12) . . ?
C14 C13 C12 118.82(12) . . ?
N2 C13 C12 121.36(12) . . ?
C13 C14 C9 121.96(12) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 117.31(13) . . ?
C22 C17 Si2 121.86(10) . . ?
C18 C17 Si2 120.69(10) . . ?
C19 C18 C17 121.36(13) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.17(14) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.87(14) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 119.82(14) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C17 121.47(13) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_Cj1497
_database_code_depnum_ccdc_archive 'CCDC 2084567'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80.75 H99 Br2 N4 O Sn2'
_chemical_formula_weight         1538.83

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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                   14.0460(5)
_cell_length_b                   14.8866(4)
_cell_length_c                   19.4437(5)
_cell_angle_alpha                74.136(2)
_cell_angle_beta                 87.081(2)
_cell_angle_gamma                79.413(3)
_cell_volume                     3844.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10174
_cell_measurement_theta_min      3.3420
_cell_measurement_theta_max      30.7410

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1579
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    1.734
_shelx_estimated_absorpt_T_min   0.624
_shelx_estimated_absorpt_T_max   0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53732
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.366
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             14267
_reflns_number_gt                10105
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.0582P)²+7.4773P] 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         14267
_refine_ls_number_parameters     789
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1288
_refine_ls_wR_factor_gt          0.1138
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.55756(2) 0.62548(2) 0.43519(2) 0.02126(10) Uani 1 1 d . . . . .
Br1 Br 0.38755(4) 0.60250(4) 0.49175(3) 0.03216(14) Uani 1 1 d . . . . .
O1 O 0.6192(2) 0.8643(2) 0.20021(16) 0.0204(7) Uani 1 1 d . . . . .
N1 N 0.5265(3) 0.6205(3) 0.32566(19) 0.0213(9) Uani 1 1 d . . . . .
C1 C 0.5585(4) 0.5574(3) 0.2820(2) 0.0207(10) Uani 1 1 d . . . . .
C82 C 0.9930(10) 0.5558(10) 0.5535(8) 0.048(3) Uiso 0.5 1 d . . P . .
H82 H 1.024352 0.597397 0.570008 0.057 Uiso 0.5 1 calc R U P A .
C84 C 0.8589(10) 0.4823(9) 0.5578(7) 0.041(3) Uiso 0.5 1 d . . P . .
H84 H 0.797145 0.472168 0.577251 0.049 Uiso 0.5 1 calc R U P A .
Sn2 Sn 0.83996(3) 1.05525(2) 0.29556(2) 0.02777(11) Uani 1 1 d . . . . .
Br2 Br 1.01302(4) 1.05856(4) 0.24364(4) 0.04267(16) Uani 1 1 d . . . . .
N2 N 0.4883(3) 0.7585(3) 0.3526(2) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.4943(4) 0.5002(3) 0.2712(2) 0.0242(11) Uani 1 1 d . . . . .
N3 N 0.8288(3) 0.9425(3) 0.2412(2) 0.0218(9) Uani 1 1 d . . . . .
C3 C 0.5249(4) 0.4390(4) 0.2286(3) 0.0294(12) Uani 1 1 d . . . . .
H3 H 0.481873 0.400813 0.220089 0.035 Uiso 1 1 calc R U . . .
N4 N 0.7595(3) 1.0911(3) 0.1928(2) 0.0217(9) Uani 1 1 d . . . . .
C4 C 0.6155(4) 0.4323(4) 0.1984(3) 0.0340(13) Uani 1 1 d . . . . .
H4 H 0.634774 0.389946 0.169483 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6788(4) 0.4880(4) 0.2105(3) 0.0314(12) Uani 1 1 d . . . . .
H5 H 0.741813 0.482843 0.190058 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6514(4) 0.5513(3) 0.2522(3) 0.0248(11) Uani 1 1 d . . . . .
C7 C 0.7249(4) 0.6058(4) 0.2683(3) 0.0272(11) Uani 1 1 d . . . . .
H7 H 0.689857 0.654808 0.291352 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7991(4) 0.5380(4) 0.3219(3) 0.0363(13) Uani 1 1 d . . . . .
H8A H 0.765340 0.505127 0.363945 0.054 Uiso 1 1 calc R U . . .
H8B H 0.842454 0.574051 0.336479 0.054 Uiso 1 1 calc R U . . .
H8C H 0.837068 0.491326 0.299550 0.054 Uiso 1 1 calc R U . . .
C9 C 0.7751(4) 0.6569(4) 0.2015(3) 0.0323(12) Uani 1 1 d . . . . .
H9A H 0.812814 0.610085 0.179198 0.048 Uiso 1 1 calc R U . . .
H9B H 0.818397 0.694055 0.214764 0.048 Uiso 1 1 calc R U . . .
H9C H 0.726328 0.699270 0.167688 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3959(4) 0.5004(4) 0.3066(3) 0.0302(12) Uani 1 1 d . . . . .
H10 H 0.382011 0.555516 0.327854 0.036 Uiso 1 1 calc R U . . .
C11 C 0.3128(4) 0.5101(4) 0.2547(3) 0.0410(14) Uani 1 1 d . . . . .
H11A H 0.311392 0.568283 0.215697 0.062 Uiso 1 1 calc R U . . .
H11B H 0.250931 0.513111 0.280399 0.062 Uiso 1 1 calc R U . . .
H11C H 0.323187 0.455199 0.234873 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3976(5) 0.4101(5) 0.3672(3) 0.0431(15) Uani 1 1 d . . . . .
H12A H 0.407538 0.355163 0.347359 0.065 Uiso 1 1 calc R U . . .
H12B H 0.335802 0.413405 0.392951 0.065 Uiso 1 1 calc R U . . .
H12C H 0.450499 0.403511 0.400123 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4303(4) 0.8474(3) 0.3514(2) 0.0216(10) Uani 1 1 d . . . . .
C14 C 0.4669(4) 0.9072(3) 0.3852(3) 0.0230(11) Uani 1 1 d . . . . .
C15 C 0.4078(4) 0.9903(4) 0.3908(3) 0.0290(12) Uani 1 1 d . . . . .
H15 H 0.431130 1.029254 0.415100 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3161(4) 1.0179(4) 0.3619(3) 0.0330(13) Uani 1 1 d . . . . .
H16 H 0.278152 1.077051 0.363627 0.040 Uiso 1 1 calc R U . . .
C17 C 0.2799(4) 0.9584(4) 0.3303(3) 0.0324(12) Uani 1 1 d . . . . .
H17 H 0.216332 0.977148 0.310913 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3343(4) 0.8714(4) 0.3261(3) 0.0259(11) Uani 1 1 d . . . . .
C19 C 0.2811(4) 0.8057(4) 0.3018(3) 0.0317(12) Uani 1 1 d . . . . .
H19 H 0.328270 0.746602 0.301741 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2417(5) 0.8494(5) 0.2265(3) 0.0484(17) Uani 1 1 d . . . . .
H20A H 0.216921 0.801598 0.209908 0.073 Uiso 1 1 calc R U . . .
H20B H 0.293628 0.872044 0.194590 0.073 Uiso 1 1 calc R U . . .
H20C H 0.189172 0.902808 0.226424 0.073 Uiso 1 1 calc R U . . .
C21 C 0.1992(4) 0.7778(4) 0.3542(4) 0.0432(15) Uani 1 1 d . . . . .
H21A H 0.224888 0.754481 0.403010 0.065 Uiso 1 1 calc R U . . .
H21B H 0.172509 0.727679 0.342041 0.065 Uiso 1 1 calc R U . . .
H21C H 0.148099 0.833238 0.350922 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5642(4) 0.8756(4) 0.4227(3) 0.0258(11) Uani 1 1 d . . . . .
H22 H 0.604397 0.828689 0.399994 0.031 Uiso 1 1 calc R U . . .
C23 C 0.5495(4) 0.8249(4) 0.5012(3) 0.0334(13) Uani 1 1 d . . . . .
H23A H 0.512439 0.870011 0.525305 0.050 Uiso 1 1 calc R U . . .
H23B H 0.612749 0.799062 0.524480 0.050 Uiso 1 1 calc R U . . .
H23C H 0.514081 0.773047 0.504267 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6199(4) 0.9565(4) 0.4167(3) 0.0323(12) Uani 1 1 d . . . . .
H24A H 0.628800 0.988211 0.366127 0.049 Uiso 1 1 calc R U . . .
H24B H 0.683328 0.930818 0.439599 0.049 Uiso 1 1 calc R U . . .
H24C H 0.583319 1.002185 0.440447 0.049 Uiso 1 1 calc R U . . .
C25 C 0.5026(3) 0.7149(3) 0.3004(2) 0.0200(10) Uani 1 1 d . . . . .
C26 C 0.4958(4) 0.7585(3) 0.2214(2) 0.0222(11) Uani 1 1 d . . . . .
C27 C 0.4347(4) 0.7224(3) 0.1850(3) 0.0256(11) Uani 1 1 d . . . . .
H27 H 0.396254 0.678898 0.212282 0.031 Uiso 1 1 calc R U . . .
C28 C 0.4277(4) 0.7474(4) 0.1105(3) 0.0271(11) Uani 1 1 d . . . . .
H28 H 0.383638 0.722507 0.088394 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4841(4) 0.8077(3) 0.0691(3) 0.0270(11) Uani 1 1 d . . . . .
H29 H 0.481081 0.823628 0.018378 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5458(4) 0.8448(3) 0.1032(2) 0.0221(10) Uani 1 1 d . . . . .
C31 C 0.5513(3) 0.8206(3) 0.1786(2) 0.0215(10) Uani 1 1 d . . . . .
C32 C 0.6570(3) 0.9178(3) 0.1373(2) 0.0190(10) Uani 1 1 d . . . . .
C33 C 0.6130(4) 0.9078(3) 0.0772(3) 0.0238(11) Uani 1 1 d . . . . .
C34 C 0.6368(4) 0.9566(3) 0.0087(3) 0.0259(11) Uani 1 1 d . . . . .
H34 H 0.608516 0.948355 -0.032023 0.031 Uiso 1 1 calc R U . . .
C35 C 0.7021(4) 1.0169(4) 0.0010(3) 0.0268(11) Uani 1 1 d . . . . .
H35 H 0.719526 1.050738 -0.045382 0.032 Uiso 1 1 calc R U . . .
C36 C 0.7426(4) 1.0285(3) 0.0611(2) 0.0239(11) Uani 1 1 d . . . . .
H36 H 0.785349 1.072746 0.054434 0.029 Uiso 1 1 calc R U . . .
C37 C 0.7234(3) 0.9778(3) 0.1310(2) 0.0194(10) Uani 1 1 d . . . . .
C38 C 0.7712(3) 1.0010(3) 0.1896(3) 0.0225(10) Uani 1 1 d . . . . .
C39 C 0.6964(4) 1.1686(3) 0.1466(3) 0.0239(11) Uani 1 1 d . . . . .
C40 C 0.5961(4) 1.1771(3) 0.1519(3) 0.0254(11) Uani 1 1 d . . . . .
C41 C 0.5391(4) 1.2532(4) 0.1028(3) 0.0284(12) Uani 1 1 d . . . . .
H41 H 0.470533 1.259695 0.104648 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5820(4) 1.3186(4) 0.0518(3) 0.0310(12) Uani 1 1 d . . . . .
H42 H 0.542960 1.368446 0.018100 0.037 Uiso 1 1 calc R U . . .
C43 C 0.6809(4) 1.3116(4) 0.0501(3) 0.0312(12) Uani 1 1 d . . . . .
H43 H 0.709560 1.357951 0.015942 0.037 Uiso 1 1 calc R U . . .
C44 C 0.7399(4) 1.2375(3) 0.0975(3) 0.0255(11) Uani 1 1 d . . . . .
C45 C 0.8489(4) 1.2349(4) 0.0988(3) 0.0332(13) Uani 1 1 d . . . . .
H45 H 0.881313 1.167195 0.117045 0.040 Uiso 1 1 calc R U . . .
C46 C 0.8715(4) 1.2894(4) 0.1506(3) 0.0397(14) Uani 1 1 d . . . . .
H46A H 0.844467 1.356936 0.131776 0.060 Uiso 1 1 calc R U . . .
H46B H 0.941794 1.281523 0.155722 0.060 Uiso 1 1 calc R U . . .
H46C H 0.842573 1.264768 0.197310 0.060 Uiso 1 1 calc R U . . .
C47 C 0.8914(5) 1.2755(5) 0.0261(3) 0.0504(17) Uani 1 1 d . . . . .
H47A H 0.876657 1.241357 -0.007468 0.076 Uiso 1 1 calc R U . . .
H47B H 0.961798 1.268574 0.030225 0.076 Uiso 1 1 calc R U . . .
H47C H 0.863244 1.342912 0.008414 0.076 Uiso 1 1 calc R U . . .
C48 C 0.5453(4) 1.1138(3) 0.2110(3) 0.0263(11) Uani 1 1 d . . . . .
H48 H 0.594560 1.058403 0.235996 0.032 Uiso 1 1 calc R U . . .
C49 C 0.4642(4) 1.0757(4) 0.1844(3) 0.0358(13) Uani 1 1 d . . . . .
H49A H 0.412889 1.128686 0.162613 0.054 Uiso 1 1 calc R U . . .
H49B H 0.437517 1.031954 0.224741 0.054 Uiso 1 1 calc R U . . .
H49C H 0.490278 1.042075 0.148783 0.054 Uiso 1 1 calc R U . . .
C50 C 0.5061(5) 1.1705(4) 0.2650(3) 0.0405(14) Uani 1 1 d . . . . .
H50A H 0.559621 1.191893 0.282779 0.061 Uiso 1 1 calc R U . . .
H50B H 0.475602 1.129935 0.305162 0.061 Uiso 1 1 calc R U . . .
H50C H 0.458151 1.225649 0.241494 0.061 Uiso 1 1 calc R U . . .
C51 C 0.8876(3) 0.8519(3) 0.2468(2) 0.0216(10) Uani 1 1 d . . . . .
C52 C 0.9466(4) 0.8298(3) 0.1906(3) 0.0237(11) Uani 1 1 d . . . . .
C53 C 1.0080(4) 0.7413(4) 0.2043(3) 0.0272(11) Uani 1 1 d . . . . .
H53 H 1.045792 0.724345 0.166299 0.033 Uiso 1 1 calc R U . . .
C54 C 1.0152(4) 0.6782(4) 0.2712(3) 0.0281(12) Uani 1 1 d . . . . .
H54 H 1.057318 0.618573 0.279175 0.034 Uiso 1 1 calc R U . . .
C55 C 0.9609(4) 0.7022(3) 0.3262(3) 0.0262(11) Uani 1 1 d . . . . .
H55 H 0.967849 0.659596 0.372725 0.031 Uiso 1 1 calc R U . . .
C56 C 0.8960(3) 0.7872(3) 0.3159(3) 0.0236(11) Uani 1 1 d . . . . .
C57 C 0.8420(4) 0.8107(4) 0.3802(3) 0.0290(12) Uani 1 1 d . . . . .
H57 H 0.789125 0.866364 0.362552 0.035 Uiso 1 1 calc R U . . .
C58 C 0.7965(4) 0.7283(4) 0.4245(3) 0.0374(14) Uani 1 1 d . . . . .
H58A H 0.754632 0.709702 0.393925 0.056 Uiso 1 1 calc R U . . .
H58B H 0.757815 0.747732 0.463062 0.056 Uiso 1 1 calc R U . . .
H58C H 0.847572 0.674478 0.444999 0.056 Uiso 1 1 calc R U . . .
C59 C 0.9110(4) 0.8381(4) 0.4263(3) 0.0403(14) Uani 1 1 d . . . . .
H59A H 0.960626 0.782880 0.446951 0.060 Uiso 1 1 calc R U . . .
H59B H 0.874483 0.859803 0.464799 0.060 Uiso 1 1 calc R U . . .
H59C H 0.942185 0.889274 0.396620 0.060 Uiso 1 1 calc R U . . .
C60 C 0.9509(4) 0.8938(4) 0.1160(3) 0.0266(11) Uani 1 1 d . . . . .
H60 H 0.908598 0.956106 0.114602 0.032 Uiso 1 1 calc R U . . .
C61 C 0.9096(4) 0.8509(4) 0.0624(3) 0.0297(12) Uani 1 1 d . . . . .
H61A H 0.948834 0.788723 0.063786 0.045 Uiso 1 1 calc R U . . .
H61B H 0.911297 0.893205 0.014033 0.045 Uiso 1 1 calc R U . . .
H61C H 0.842585 0.843515 0.075295 0.045 Uiso 1 1 calc R U . . .
C62 C 1.0534(4) 0.9123(4) 0.0941(3) 0.0337(13) Uani 1 1 d . . . . .
H62A H 1.075654 0.945608 0.125594 0.051 Uiso 1 1 calc R U . . .
H62B H 1.052732 0.951367 0.044562 0.051 Uiso 1 1 calc R U . . .
H62C H 1.097245 0.851720 0.098282 0.051 Uiso 1 1 calc R U . . .
C63 C 0.0789(7) 0.8607(7) 0.5570(5) 0.069(3) Uiso 0.75 1 d D . P . .
H63 H 0.017098 0.897557 0.541992 0.083 Uiso 0.75 1 calc R U P . .
C64 C 0.1609(5) 0.8855(6) 0.5216(5) 0.051(2) Uiso 0.75 1 d D . P . .
H64 H 0.153566 0.937236 0.479802 0.061 Uiso 0.75 1 calc R U P . .
C65 C 0.2529(6) 0.8405(6) 0.5427(5) 0.060(3) Uiso 0.75 1 d D . P . .
H65 H 0.307904 0.861573 0.517566 0.072 Uiso 0.75 1 calc R U P . .
C66 C 0.2625(8) 0.7630(8) 0.6022(6) 0.094(4) Uiso 0.75 1 d D . P . .
H66 H 0.324798 0.729560 0.619233 0.113 Uiso 0.75 1 calc R U P . .
C67 C 0.1793(6) 0.7352(8) 0.6363(6) 0.071(3) Uiso 0.75 1 d D . P . .
H67 H 0.186271 0.681368 0.676659 0.086 Uiso 0.75 1 calc R U P . .
C68 C 0.0871(7) 0.7817(7) 0.6146(5) 0.072(3) Uiso 0.75 1 d D . P . .
C69 C -0.0085(13) 0.7554(14) 0.6475(10) 0.148(7) Uiso 0.75 1 d . . P . .
H69A H 0.004800 0.698541 0.687893 0.222 Uiso 0.75 1 calc R U P . .
H69B H -0.045131 0.807987 0.664336 0.222 Uiso 0.75 1 calc R U P . .
H69C H -0.046481 0.742613 0.611443 0.222 Uiso 0.75 1 calc R U P . .
C70 C 0.2649(6) 1.2838(6) 0.0213(5) 0.071(2) Uani 1 1 d . . . . .
H70 H 0.250016 1.237546 0.000133 0.085 Uiso 1 1 calc R U . . .
C71 C 0.3104(6) 1.3599(6) -0.0203(4) 0.070(2) Uani 1 1 d . . . . .
H71 H 0.325795 1.363397 -0.069011 0.084 Uiso 1 1 calc R U . . .
C72 C 0.3311(5) 1.4241(5) 0.0075(4) 0.0571(19) Uani 1 1 d . . . . .
H72 H 0.360044 1.474470 -0.021336 0.069 Uiso 1 1 calc R U . . .
C73 C 0.3114(6) 1.4199(6) 0.0784(4) 0.067(2) Uani 1 1 d . . . . .
H73 H 0.328245 1.466503 0.098307 0.081 Uiso 1 1 calc R U . . .
C74 C 0.2678(5) 1.3491(5) 0.1200(4) 0.0535(18) Uani 1 1 d . . . . .
H74 H 0.253462 1.346506 0.168743 0.064 Uiso 1 1 calc R U . . .
C75 C 0.2437(5) 1.2784(6) 0.0893(6) 0.079(3) Uani 1 1 d . . . . .
C76 C 0.1947(7) 1.2025(7) 0.1354(7) 0.117(4) Uani 1 1 d . U . . .
H76A H 0.125903 1.215794 0.122867 0.175 Uiso 1 1 calc R U . . .
H76B H 0.201263 1.200979 0.185717 0.175 Uiso 1 1 calc R U . . .
H76C H 0.224742 1.141034 0.128098 0.175 Uiso 1 1 calc R U . . .
C77 C 0.0283(5) 1.4912(5) 0.1648(4) 0.0596(19) Uiso 1 1 d . . . . .
H77A H 0.028747 1.422964 0.183890 0.089 Uiso 1 1 calc R U . . .
H77B H -0.005344 1.524862 0.198318 0.089 Uiso 1 1 calc R U . . .
H77C H 0.095080 1.502706 0.158312 0.089 Uiso 1 1 calc R U . . .
C78 C -0.0241(5) 1.5270(5) 0.0927(3) 0.0488(16) Uiso 1 1 d . . . . .
H78A H -0.090863 1.513379 0.099494 0.059 Uiso 1 1 calc R U . . .
H78B H -0.028737 1.596705 0.075616 0.059 Uiso 1 1 calc R U . . .
C79 C 0.0256(5) 1.4826(5) 0.0362(3) 0.0475(16) Uiso 1 1 d . . . . .
H79A H 0.030417 1.412944 0.053525 0.057 Uiso 1 1 calc R U . . .
H79B H 0.092372 1.496307 0.029575 0.057 Uiso 1 1 calc R U . . .
C80 C 1.1330(10) 0.5382(10) 0.4686(8) 0.041(3) Uiso 0.5 1 d . . P A -1
H80A H 1.156176 0.578278 0.494289 0.062 Uiso 0.5 1 calc R U P A -1
H80B H 1.180121 0.479404 0.473874 0.062 Uiso 0.5 1 calc R U P A -1
H80C H 1.125157 0.572171 0.417856 0.062 Uiso 0.5 1 calc R U P A -1
C81 C 1.0360(9) 0.5147(9) 0.4996(7) 0.035(3) Uiso 0.5 1 d . . P A -1
C83 C 0.9068(10) 0.5357(9) 0.5817(7) 0.049(3) Uiso 0.5 1 d . . P A -1
H83 H 0.880133 0.560946 0.619760 0.058 Uiso 0.5 1 calc R U P A -1
C85 C 0.8992(10) 0.4392(10) 0.5028(7) 0.047(3) Uiso 0.5 1 d . . P A -1
H85 H 0.866545 0.398077 0.486875 0.056 Uiso 0.5 1 calc R U P A -1
C86 C 0.9858(9) 0.4594(9) 0.4742(8) 0.032(3) Uiso 0.5 1 d . . P A -1
H86 H 1.012199 0.434618 0.435780 0.038 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N1 2.219(4) . ?
Sn1 N2 2.271(4) . ?
Sn1 Br1 2.6184(6) . ?
O1 C31 1.388(6) . ?
O1 C32 1.404(5) . ?
N1 C25 1.340(6) . ?
N1 C1 1.431(6) . ?
C1 C6 1.398(7) . ?
C1 C2 1.407(7) . ?
C82 C83 1.352(19) . ?
C82 C81 1.411(18) . ?
C82 H82 0.9500 . ?
C84 C83 1.315(18) . ?
C84 C85 1.434(18) . ?
C84 H84 0.9500 . ?
Sn2 N4 2.232(4) . ?
Sn2 N3 2.245(4) . ?
Sn2 Br2 2.5879(7) . ?
N2 C25 1.334(6) . ?
N2 C13 1.416(6) . ?
C2 C3 1.390(7) . ?
C2 C10 1.513(7) . ?
N3 C38 1.329(6) . ?
N3 C51 1.426(6) . ?
C3 C4 1.372(8) . ?
C3 H3 0.9500 . ?
N4 C38 1.339(6) . ?
N4 C39 1.436(6) . ?
C4 C5 1.391(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.517(7) . ?
C7 C9 1.524(7) . ?
C7 C8 1.530(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.523(8) . ?
C10 C11 1.544(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.408(7) . ?
C13 C14 1.420(7) . ?
C14 C15 1.384(7) . ?
C14 C22 1.515(7) . ?
C15 C16 1.377(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.514(7) . ?
C19 C20 1.517(7) . ?
C19 C21 1.535(8) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.528(7) . ?
C22 C23 1.529(7) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.495(6) . ?
C26 C31 1.392(7) . ?
C26 C27 1.402(7) . ?
C27 C28 1.398(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.413(6) . ?
C30 C33 1.429(7) . ?
C32 C37 1.386(7) . ?
C32 C33 1.404(6) . ?
C33 C34 1.388(7) . ?
C34 C35 1.373(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.497(6) . ?
C39 C40 1.393(7) . ?
C39 C44 1.405(7) . ?
C40 C41 1.410(7) . ?
C40 C48 1.513(7) . ?
C41 C42 1.386(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.526(7) . ?
C45 C47 1.517(8) . ?
C45 C46 1.532(8) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.532(7) . ?
C48 C50 1.540(7) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.412(7) . ?
C51 C56 1.419(7) . ?
C52 C53 1.403(7) . ?
C52 C60 1.506(7) . ?
C53 C54 1.377(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.518(7) . ?
C57 C58 1.519(8) . ?
C57 C59 1.532(7) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C62 1.532(7) . ?
C60 C61 1.547(7) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.369(7) . ?
C63 C68 1.376(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.367(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.388(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.380(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.528(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C75 1.324(11) . ?
C70 C71 1.435(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.300(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.378(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.364(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.441(12) . ?
C74 H74 0.9500 . ?
C75 C76 1.492(12) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.531(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.510(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C79 1.528(12) 2_585 ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.523(18) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C86 1.374(18) . ?
C83 H83 0.9500 . ?
C85 C86 1.362(19) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sn1 N2 59.28(14) . . ?
N1 Sn1 Br1 97.94(11) . . ?
N2 Sn1 Br1 90.39(10) . . ?
C31 O1 C32 106.0(3) . . ?
C25 N1 C1 124.2(4) . . ?
C25 N1 Sn1 94.2(3) . . ?
C1 N1 Sn1 136.0(3) . . ?
C6 C1 C2 121.0(4) . . ?
C6 C1 N1 121.0(4) . . ?
C2 C1 N1 118.0(4) . . ?
C83 C82 C81 119.6(13) . . ?
C83 C82 H82 120.2 . . ?
C81 C82 H82 120.2 . . ?
C83 C84 C85 120.6(13) . . ?
C83 C84 H84 119.7 . . ?
C85 C84 H84 119.7 . . ?
N4 Sn2 N3 59.19(14) . . ?
N4 Sn2 Br2 98.33(11) . . ?
N3 Sn2 Br2 88.24(11) . . ?
C25 N2 C13 128.3(4) . . ?
C25 N2 Sn1 92.1(3) . . ?
C13 N2 Sn1 138.1(3) . . ?
C3 C2 C1 118.3(5) . . ?
C3 C2 C10 119.5(5) . . ?
C1 C2 C10 122.2(4) . . ?
C38 N3 C51 132.1(4) . . ?
C38 N3 Sn2 94.1(3) . . ?
C51 N3 Sn2 131.0(3) . . ?
C4 C3 C2 121.8(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C38 N4 C39 124.2(4) . . ?
C38 N4 Sn2 94.4(3) . . ?
C39 N4 Sn2 140.3(3) . . ?
C3 C4 C5 119.5(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 C7 119.3(5) . . ?
C1 C6 C7 122.1(4) . . ?
C6 C7 C9 113.2(4) . . ?
C6 C7 C8 109.2(4) . . ?
C9 C7 C8 110.8(4) . . ?
C6 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C12 109.8(4) . . ?
C2 C10 C11 113.7(4) . . ?
C12 C10 C11 109.3(5) . . ?
C2 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C11 C10 H10 108.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
C18 C13 N2 121.5(4) . . ?
C18 C13 C14 120.0(4) . . ?
N2 C13 C14 117.9(4) . . ?
C15 C14 C13 118.9(5) . . ?
C15 C14 C22 119.9(4) . . ?
C13 C14 C22 120.8(4) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.2(5) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 121.9(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.1(5) . . ?
C17 C18 C19 116.6(5) . . ?
C13 C18 C19 124.9(5) . . ?
C18 C19 C20 111.8(5) . . ?
C18 C19 C21 110.6(4) . . ?
C20 C19 C21 110.5(5) . . ?
C18 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C24 113.6(4) . . ?
C14 C22 C23 109.3(4) . . ?
C24 C22 C23 110.4(4) . . ?
C14 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 N1 112.3(4) . . ?
N2 C25 C26 128.3(4) . . ?
N1 C25 C26 119.4(4) . . ?
C31 C26 C27 115.8(4) . . ?
C31 C26 C25 128.3(4) . . ?
C27 C26 C25 115.4(4) . . ?
C28 C27 C26 123.0(5) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 118.3(5) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C29 C30 C31 121.1(5) . . ?
C29 C30 C33 132.8(4) . . ?
C31 C30 C33 106.1(4) . . ?
O1 C31 C26 127.8(4) . . ?
O1 C31 C30 110.7(4) . . ?
C26 C31 C30 121.4(4) . . ?
C37 C32 O1 127.8(4) . . ?
C37 C32 C33 121.9(4) . . ?
O1 C32 C33 110.2(4) . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 C30 132.5(4) . . ?
C32 C33 C30 106.9(4) . . ?
C35 C34 C33 118.7(5) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C34 C35 C36 120.1(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 123.1(5) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C32 C37 C36 115.6(4) . . ?
C32 C37 C38 128.2(4) . . ?
C36 C37 C38 116.0(4) . . ?
N3 C38 N4 111.9(4) . . ?
N3 C38 C37 128.3(4) . . ?
N4 C38 C37 119.7(4) . . ?
C40 C39 C44 121.2(4) . . ?
C40 C39 N4 121.5(4) . . ?
C44 C39 N4 117.3(5) . . ?
C39 C40 C41 118.1(5) . . ?
C39 C40 C48 123.3(4) . . ?
C41 C40 C48 118.4(5) . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 120.1(5) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 121.0(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 118.7(5) . . ?
C43 C44 C45 120.4(5) . . ?
C39 C44 C45 120.8(4) . . ?
C47 C45 C44 113.7(5) . . ?
C47 C45 C46 109.0(5) . . ?
C44 C45 C46 109.4(4) . . ?
C47 C45 H45 108.2 . . ?
C44 C45 H45 108.2 . . ?
C46 C45 H45 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C40 C48 C49 113.6(4) . . ?
C40 C48 C50 107.9(4) . . ?
C49 C48 C50 110.9(5) . . ?
C40 C48 H48 108.1 . . ?
C49 C48 H48 108.1 . . ?
C50 C48 H48 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 119.6(4) . . ?
C52 C51 N3 123.3(4) . . ?
C56 C51 N3 116.5(4) . . ?
C53 C52 C51 118.3(4) . . ?
C53 C52 C60 115.9(4) . . ?
C51 C52 C60 125.8(4) . . ?
C54 C53 C52 121.8(5) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C55 C54 C53 119.3(5) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 121.8(5) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C51 119.0(5) . . ?
C55 C56 C57 118.6(4) . . ?
C51 C56 C57 122.2(4) . . ?
C56 C57 C58 111.7(4) . . ?
C56 C57 C59 109.8(5) . . ?
C58 C57 C59 110.3(4) . . ?
C56 C57 H57 108.4 . . ?
C58 C57 H57 108.4 . . ?
C59 C57 H57 108.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 C62 112.8(4) . . ?
C52 C60 C61 109.6(4) . . ?
C62 C60 C61 110.6(4) . . ?
C52 C60 H60 107.9 . . ?
C62 C60 H60 107.9 . . ?
C61 C60 H60 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 119.1(10) . . ?
C64 C63 H63 120.4 . . ?
C68 C63 H63 120.4 . . ?
C65 C64 C63 124.1(9) . . ?
C65 C64 H64 117.9 . . ?
C63 C64 H64 117.9 . . ?
C64 C65 C66 117.4(10) . . ?
C64 C65 H65 121.3 . . ?
C66 C65 H65 121.3 . . ?
C65 C66 C67 118.6(11) . . ?
C65 C66 H66 120.7 . . ?
C67 C66 H66 120.7 . . ?
C68 C67 C66 123.3(11) . . ?
C68 C67 H67 118.3 . . ?
C66 C67 H67 118.3 . . ?
C63 C68 C67 117.3(10) . . ?
C63 C68 C69 115.6(10) . . ?
C67 C68 C69 127.1(11) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 C70 C71 119.6(8) . . ?
C75 C70 H70 120.2 . . ?
C71 C70 H70 120.2 . . ?
C72 C71 C70 121.2(8) . . ?
C72 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C71 C72 C73 120.8(8) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C74 C73 C72 120.2(8) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 119.2(7) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C70 C75 C74 119.0(8) . . ?
C70 C75 C76 122.7(11) . . ?
C74 C75 C76 118.3(10) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C77 113.3(6) . . ?
C79 C78 H78A 108.9 . . ?
C77 C78 H78A 108.9 . . ?
C79 C78 H78B 108.9 . . ?
C77 C78 H78B 108.9 . . ?
H78A C78 H78B 107.7 . . ?
C78 C79 C79 114.2(7) . 2_585 ?
C78 C79 H79A 108.7 . . ?
C79 C79 H79A 108.7 2_585 . ?
C78 C79 H79B 108.7 . . ?
C79 C79 H79B 108.7 2_585 . ?
H79A C79 H79B 107.6 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C81 C82 118.5(14) . . ?
C86 C81 C80 122.6(16) . . ?
C82 C81 C80 118.7(12) . . ?
C84 C83 C82 122.0(14) . . ?
C84 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
C86 C85 C84 117.7(13) . . ?
C86 C85 H85 121.2 . . ?
C84 C85 H85 121.2 . . ?
C85 C86 C81 121.5(17) . . ?
C85 C86 H86 119.2 . . ?
C81 C86 H86 119.2 . . ?

_refine_diff_density_max         1.652
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.109


# start Validation Reply Form
_vrf_PLAT910_Cj1497              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 35 Note
RESPONSE: This arises from a systematic hardware issue for the detector of the
diffractometer. The "blind spot" routinely causes a hand full of reflections in a
dataset not to be observed. The data/parameter ratio for the structure is, however,
is more than adequate.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Cj1494
_database_code_depnum_ccdc_archive 'CCDC 2084569'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C195.50 H196 Ge2 N8'
_chemical_formula_weight         2802.77

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'

_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                   14.6822(4)
_cell_length_b                   15.1015(3)
_cell_length_c                   19.6211(4)
_cell_angle_alpha                108.178(2)
_cell_angle_beta                 95.271(2)
_cell_angle_gamma                93.182(2)
_cell_volume                     4099.53(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    11220
_cell_measurement_theta_min      3.4260
_cell_measurement_theta_max      30.3390

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             1489
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.422
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58248
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.286
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             15217
_reflns_number_gt                11213
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    xseed
_computing_publication_material  Ciftab
_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)+(0.1272P)²+4.8151P] 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         15217
_refine_ls_number_parameters     922
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.2210
_refine_ls_wR_factor_gt          0.2024
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.57107(3) 0.60394(3) 0.69261(2) 0.02393(14) Uani 1 1 d . . . . .
N1 N 0.5357(2) 0.4780(2) 0.70932(17) 0.0259(7) Uani 1 1 d . . . . .
C1 C 0.5637(3) 0.4283(3) 0.7574(2) 0.0246(8) Uani 1 1 d . . . . .
N2 N 0.4664(2) 0.5190(2) 0.62458(16) 0.0249(7) Uani 1 1 d . . . . .
C2 C 0.5949(3) 0.3385(3) 0.7284(2) 0.0283(9) Uani 1 1 d . . . . .
N3 N 0.6647(2) 0.5856(2) 0.62853(17) 0.0283(7) Uani 1 1 d . . . . .
C3 C 0.6133(3) 0.2857(3) 0.7737(2) 0.0306(9) Uani 1 1 d . . . . .
H30 H 0.631745 0.224421 0.753853 0.037 Uiso 1 1 calc R U . . .
N4 N 0.7550(2) 0.6508(2) 0.73245(17) 0.0237(7) Uani 1 1 d . . . . .
H4 H 0.712882 0.618777 0.746525 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6057(3) 0.3198(3) 0.8478(2) 0.0297(9) Uani 1 1 d . . . . .
C5 C 0.5857(3) 0.4123(3) 0.8757(2) 0.0279(9) Uani 1 1 d . . . . .
H20 H 0.586436 0.438910 0.926474 0.033 Uiso 1 1 calc R U . . .
C6 C 0.5646(3) 0.4675(3) 0.8323(2) 0.0254(8) Uani 1 1 d . . . . .
C7 C 0.5453(3) 0.5698(3) 0.8669(2) 0.0280(9) Uani 1 1 d . . . . .
H13 H 0.556091 0.601969 0.830542 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4467(3) 0.5835(3) 0.8833(2) 0.0313(9) Uani 1 1 d . . . . .
C9 C 0.3959(3) 0.5239(3) 0.9087(2) 0.0360(10) Uani 1 1 d . . . . .
H31 H 0.422394 0.471047 0.915843 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3070(3) 0.5395(4) 0.9243(3) 0.0434(11) Uani 1 1 d . . . . .
H56 H 0.273088 0.497498 0.941890 0.052 Uiso 1 1 calc R U . . .
C11 C 0.2675(3) 0.6160(4) 0.9142(3) 0.0491(13) Uani 1 1 d . . . . .
H66 H 0.206051 0.626070 0.924071 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3165(4) 0.6771(4) 0.8901(3) 0.0485(13) Uani 1 1 d . . . . .
H71 H 0.289662 0.730166 0.883783 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4068(3) 0.6615(3) 0.8747(3) 0.0416(11) Uani 1 1 d . . . . .
H73 H 0.441040 0.704552 0.858336 0.050 Uiso 1 1 calc R U . . .
C14 C 0.6161(3) 0.6167(3) 0.9321(2) 0.0281(9) Uani 1 1 d . . . . .
C15 C 0.5958(3) 0.6462(3) 1.0029(2) 0.0310(9) Uani 1 1 d . . . . .
H22 H 0.534393 0.637657 1.012752 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6636(3) 0.6876(3) 1.0591(2) 0.0398(11) Uani 1 1 d . . . . .
H59 H 0.648383 0.707215 1.107266 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7525(4) 0.7009(3) 1.0463(3) 0.0452(12) Uani 1 1 d . . . . .
H78 H 0.798969 0.729199 1.085385 0.054 Uiso 1 1 calc R U . . .
C18 C 0.7744(3) 0.6728(3) 0.9763(3) 0.0439(11) Uani 1 1 d . . . . .
H64 H 0.836016 0.681801 0.966940 0.053 Uiso 1 1 calc R U . . .
C19 C 0.7069(3) 0.6319(3) 0.9200(2) 0.0348(10) Uani 1 1 d . . . . .
H29 H 0.722441 0.613577 0.871948 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6126(3) 0.3013(3) 0.6492(2) 0.0318(9) Uani 1 1 d . . . . .
H41 H 0.612989 0.356498 0.631263 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7078(3) 0.2657(3) 0.6410(2) 0.0344(10) Uani 1 1 d . . . . .
C22 C 0.7810(3) 0.3063(3) 0.6931(3) 0.0422(11) Uani 1 1 d . . . . .
H65 H 0.770878 0.355513 0.734907 0.051 Uiso 1 1 calc R U . . .
C23 C 0.8683(4) 0.2776(4) 0.6863(3) 0.0523(13) Uani 1 1 d . . . . .
H77 H 0.916747 0.305693 0.723738 0.063 Uiso 1 1 calc R U . . .
C24 C 0.8853(4) 0.2072(4) 0.6243(3) 0.0554(14) Uani 1 1 d . . . . .
H80 H 0.945160 0.187237 0.618739 0.066 Uiso 1 1 calc R U . . .
C25 C 0.8137(4) 0.1677(4) 0.5716(3) 0.0537(14) Uani 1 1 d . . . . .
H89 H 0.824547 0.120409 0.528804 0.064 Uiso 1 1 calc R U . . .
C26 C 0.7254(4) 0.1953(3) 0.5794(2) 0.0439(12) Uani 1 1 d . . . . .
H74 H 0.676627 0.165834 0.542543 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5371(3) 0.2297(3) 0.5999(2) 0.0369(10) Uani 1 1 d . . . . .
C28 C 0.4925(4) 0.1600(3) 0.6211(3) 0.0462(12) Uani 1 1 d . . . . .
H39 H 0.505813 0.158545 0.669065 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4289(4) 0.0927(4) 0.5727(3) 0.0581(15) Uani 1 1 d . . . . .
H86 H 0.399218 0.045736 0.587778 0.070 Uiso 1 1 calc R U . . .
C30 C 0.4086(4) 0.0937(4) 0.5025(3) 0.0579(15) Uani 1 1 d . . . . .
H44 H 0.364842 0.047857 0.469659 0.069 Uiso 1 1 calc R U . . .
C31 C 0.4521(4) 0.1614(4) 0.4808(3) 0.0508(13) Uani 1 1 d . . . . .
H83 H 0.439072 0.161833 0.432617 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5153(3) 0.2295(3) 0.5290(2) 0.0416(11) Uani 1 1 d . . . . .
H48 H 0.543960 0.276618 0.513393 0.050 Uiso 1 1 calc R U . . .
C33 C 0.6216(3) 0.2586(3) 0.8957(2) 0.0332(10) Uani 1 1 d . . . . .
H55 H 0.611935 0.296067 0.945948 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5527(3) 0.1727(3) 0.8718(3) 0.0430(11) Uani 1 1 d . . . . .
H47A H 0.490193 0.192404 0.871632 0.064 Uiso 1 1 calc R U . . .
H47B H 0.561583 0.136683 0.905313 0.064 Uiso 1 1 calc R U . . .
H47C H 0.561818 0.133656 0.823071 0.064 Uiso 1 1 calc R U . . .
C35 C 0.7198(3) 0.2306(3) 0.8974(3) 0.0431(11) Uani 1 1 d . . . . .
H58A H 0.730197 0.190915 0.849164 0.065 Uiso 1 1 calc R U . . .
H58B H 0.729481 0.195895 0.931788 0.065 Uiso 1 1 calc R U . . .
H58C H 0.762927 0.286891 0.912362 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4571(3) 0.4643(3) 0.66657(19) 0.0231(8) Uani 1 1 d . . . . .
C37 C 0.3651(3) 0.4142(3) 0.6726(2) 0.0286(9) Uani 1 1 d . . . . .
C38 C 0.3712(3) 0.3575(3) 0.7255(2) 0.0364(10) Uani 1 1 d . . . . .
H40A H 0.409406 0.305708 0.707924 0.055 Uiso 1 1 calc R U . . .
H40B H 0.309494 0.332429 0.729138 0.055 Uiso 1 1 calc R U . . .
H40C H 0.398704 0.398169 0.773223 0.055 Uiso 1 1 calc R U . . .
C39 C 0.3208(3) 0.3467(3) 0.5996(2) 0.0360(10) Uani 1 1 d . . . . .
H14A H 0.310932 0.381188 0.565066 0.054 Uiso 1 1 calc R U . . .
H14B H 0.261658 0.318427 0.605753 0.054 Uiso 1 1 calc R U . . .
H14C H 0.361369 0.297409 0.581237 0.054 Uiso 1 1 calc R U . . .
C40 C 0.3011(3) 0.4914(3) 0.7010(2) 0.0355(10) Uani 1 1 d . . . . .
H11A H 0.288031 0.523000 0.664921 0.053 Uiso 1 1 calc R U . . .
H11B H 0.330869 0.536991 0.745971 0.053 Uiso 1 1 calc R U . . .
H11C H 0.243476 0.463522 0.710151 0.053 Uiso 1 1 calc R U . . .
C41 C 0.3983(3) 0.4677(3) 0.4991(2) 0.0259(8) Uani 1 1 d . . . . .
H10 H 0.433166 0.414886 0.490260 0.031 Uiso 1 1 calc R U . . .
C42 C 0.4041(3) 0.5315(3) 0.5691(2) 0.0254(8) Uani 1 1 d . . . . .
C43 C 0.3574(3) 0.6118(3) 0.5809(2) 0.0272(8) Uani 1 1 d . . . . .
H2 H 0.362462 0.656767 0.627763 0.033 Uiso 1 1 calc R U . . .
C44 C 0.3032(3) 0.6259(3) 0.5239(2) 0.0313(9) Uani 1 1 d . . . . .
H28 H 0.271302 0.680638 0.532137 0.038 Uiso 1 1 calc R U . . .
C45 C 0.2952(3) 0.5614(3) 0.4552(2) 0.0293(9) Uani 1 1 d . . . . .
H26 H 0.257882 0.571863 0.416757 0.035 Uiso 1 1 calc R U . . .
C46 C 0.6576(3) 0.5196(3) 0.5574(2) 0.0251(8) Uani 1 1 d . . . . .
C47 C 0.7457(3) 0.6398(3) 0.6641(2) 0.0256(8) Uani 1 1 d . . . . .
C48 C 0.8015(3) 0.6903(3) 0.6222(2) 0.0297(9) Uani 1 1 d . . . . .
C49 C 0.8838(3) 0.7557(3) 0.6681(2) 0.0354(10) Uani 1 1 d . . . . .
H12A H 0.862196 0.803050 0.708664 0.053 Uiso 1 1 calc R U . . .
H12B H 0.914620 0.786654 0.638335 0.053 Uiso 1 1 calc R U . . .
H12C H 0.926981 0.719240 0.686690 0.053 Uiso 1 1 calc R U . . .
C50 C 0.8402(3) 0.6228(3) 0.5568(2) 0.0350(10) Uani 1 1 d . . . . .
H46A H 0.789303 0.586286 0.521667 0.052 Uiso 1 1 calc R U . . .
H46B H 0.878327 0.580455 0.573117 0.052 Uiso 1 1 calc R U . . .
H46C H 0.877537 0.659018 0.534084 0.052 Uiso 1 1 calc R U . . .
C51 C 0.7354(3) 0.7499(3) 0.5944(2) 0.0331(9) Uani 1 1 d . . . . .
H32A H 0.683203 0.709307 0.563461 0.050 Uiso 1 1 calc R U . . .
H32B H 0.767577 0.782732 0.566455 0.050 Uiso 1 1 calc R U . . .
H32C H 0.713044 0.795711 0.635411 0.050 Uiso 1 1 calc R U . . .
C52 C 0.8217(3) 0.7059(3) 0.7883(2) 0.0263(8) Uani 1 1 d . . . . .
C53 C 0.8077(3) 0.7977(3) 0.8311(2) 0.0266(8) Uani 1 1 d . . . . .
C54 C 0.8718(3) 0.8442(3) 0.8891(2) 0.0293(9) Uani 1 1 d . . . . .
H50 H 0.862128 0.905793 0.917476 0.035 Uiso 1 1 calc R U . . .
C55 C 0.9504(3) 0.8049(3) 0.9079(2) 0.0311(9) Uani 1 1 d . . . . .
C56 C 0.9595(3) 0.7127(3) 0.8671(2) 0.0295(9) Uani 1 1 d . . . . .
H15 H 1.010642 0.682937 0.879840 0.035 Uiso 1 1 calc R U . . .
C57 C 0.8973(3) 0.6630(3) 0.8090(2) 0.0280(9) Uani 1 1 d . . . . .
C58 C 0.9122(3) 0.5612(3) 0.7672(2) 0.0321(9) Uani 1 1 d . . . . .
H37 H 0.850647 0.529739 0.743003 0.039 Uiso 1 1 calc R U . . .
C59 C 0.9467(3) 0.5080(3) 0.8172(2) 0.0355(10) Uani 1 1 d . . . . .
C60 C 0.8865(4) 0.4826(3) 0.8605(3) 0.0468(12) Uani 1 1 d . . . . .
H57 H 0.824797 0.498225 0.857690 0.056 Uiso 1 1 calc R U . . .
C61 C 0.9155(5) 0.4349(4) 0.9077(3) 0.0606(15) Uani 1 1 d . . . . .
H72 H 0.873944 0.419129 0.937370 0.073 Uiso 1 1 calc R U . . .
C62 C 1.0042(5) 0.4106(4) 0.9115(4) 0.071(2) Uani 1 1 d . . . . .
H88 H 1.024248 0.378331 0.943815 0.086 Uiso 1 1 calc R U . . .
C63 C 1.0637(4) 0.4333(4) 0.8682(4) 0.0671(18) Uani 1 1 d . . . . .
H87 H 1.124479 0.414983 0.869922 0.081 Uiso 1 1 calc R U . . .
C64 C 1.0362(3) 0.4828(3) 0.8219(3) 0.0495(13) Uani 1 1 d . . . . .
H69 H 1.078802 0.499388 0.793361 0.059 Uiso 1 1 calc R U . . .
C65 C 0.9741(3) 0.5535(3) 0.7076(2) 0.0358(10) Uani 1 1 d . . . . .
C66 C 1.0491(3) 0.6170(3) 0.7145(3) 0.0414(11) Uani 1 1 d . . . . .
H42 H 1.061687 0.669086 0.757302 0.050 Uiso 1 1 calc R U . . .
C67 C 1.1067(4) 0.6064(4) 0.6601(3) 0.0565(14) Uani 1 1 d . . . . .
H51 H 1.157553 0.650846 0.665736 0.068 Uiso 1 1 calc R U . . .
C68 C 1.0884(4) 0.5302(4) 0.5981(3) 0.0602(15) Uani 1 1 d . . . . .
H90 H 1.126641 0.522110 0.560431 0.072 Uiso 1 1 calc R U . . .
C69 C 1.0146(4) 0.4656(4) 0.5906(3) 0.0545(14) Uani 1 1 d . . . . .
H81 H 1.002494 0.413288 0.547845 0.065 Uiso 1 1 calc R U . . .
C70 C 0.9583(3) 0.4762(3) 0.6446(3) 0.0426(11) Uani 1 1 d . . . . .
H34 H 0.908376 0.430752 0.639028 0.051 Uiso 1 1 calc R U . . .
C71 C 0.7221(3) 0.8450(3) 0.8161(2) 0.0297(9) Uani 1 1 d . . . . .
H33 H 0.676703 0.794361 0.783352 0.036 Uiso 1 1 calc R U . . .
C72 C 0.6777(3) 0.8879(3) 0.8851(2) 0.0301(9) Uani 1 1 d . . . . .
C73 C 0.6934(3) 0.9824(3) 0.9257(2) 0.0355(10) Uani 1 1 d . . . . .
H62 H 0.731073 1.023222 0.909561 0.043 Uiso 1 1 calc R U . . .
C74 C 0.6544(4) 1.0172(3) 0.9896(3) 0.0439(11) Uani 1 1 d . . . . .
H76 H 0.665715 1.081658 1.016918 0.053 Uiso 1 1 calc R U . . .
C75 C 0.5997(4) 0.9593(4) 1.0134(3) 0.0525(14) Uani 1 1 d . . . . .
H54 H 0.574305 0.982907 1.057704 0.063 Uiso 1 1 calc R U . . .
C76 C 0.5818(4) 0.8663(4) 0.9724(3) 0.0536(14) Uani 1 1 d . . . . .
H84 H 0.542809 0.826025 0.988111 0.064 Uiso 1 1 calc R U . . .
C77 C 0.6200(3) 0.8315(3) 0.9091(3) 0.0458(12) Uani 1 1 d . . . . .
H67 H 0.606503 0.767474 0.881284 0.055 Uiso 1 1 calc R U . . .
C78 C 0.7363(3) 0.9178(3) 0.7772(2) 0.0334(10) Uani 1 1 d . . . . .
C79 C 0.8184(4) 0.9670(3) 0.7799(3) 0.0425(11) Uani 1 1 d . . . . .
H24 H 0.871467 0.956148 0.806670 0.051 Uiso 1 1 calc R U . . .
C80 C 0.8249(4) 1.0330(3) 0.7439(3) 0.0549(14) Uani 1 1 d . . . . .
H79 H 0.882498 1.066381 0.746066 0.066 Uiso 1 1 calc R U . . .
C81 C 0.7492(5) 1.0502(4) 0.7053(3) 0.0587(16) Uani 1 1 d . . . . .
H82 H 0.754291 1.094606 0.680262 0.070 Uiso 1 1 calc R U . . .
C82 C 0.6665(4) 1.0032(3) 0.7032(3) 0.0513(14) Uani 1 1 d . . . . .
H75 H 0.613467 1.015696 0.677240 0.062 Uiso 1 1 calc R U . . .
C83 C 0.6594(4) 0.9375(3) 0.7386(2) 0.0417(11) Uani 1 1 d . . . . .
H36 H 0.601341 0.905122 0.736605 0.050 Uiso 1 1 calc R U . . .
C84 C 1.0213(3) 0.8601(3) 0.9692(2) 0.0433(12) Uani 1 1 d D . . . .
H84A H 0.996440 0.919880 0.995925 0.052 Uiso 1 1 calc R U . A 1
C85 C 1.1071(6) 0.8834(7) 0.9374(5) 0.095(4) Uani 0.738(12) 1 d D U P B 1
H85A H 1.127043 0.825713 0.905321 0.142 Uiso 0.738(12) 1 calc R U P B 1
H85B H 1.156261 0.913315 0.976562 0.142 Uiso 0.738(12) 1 calc R U P B 1
H85C H 1.093141 0.926104 0.909913 0.142 Uiso 0.738(12) 1 calc R U P B 1
C86 C 1.0471(6) 0.8082(5) 1.0219(4) 0.077(3) Uani 0.738(12) 1 d D U P B 1
H86A H 0.991982 0.791581 1.041505 0.116 Uiso 0.738(12) 1 calc R U P B 1
H86B H 1.091342 0.848241 1.061463 0.116 Uiso 0.738(12) 1 calc R U P B 1
H86C H 1.074767 0.751051 0.996924 0.116 Uiso 0.738(12) 1 calc R U P B 1
C87 C 0.7492(7) 0.1628(6) 0.2508(5) 0.108(3) Uiso 1 1 d . . . . .
H97 H 0.799158 0.178427 0.227928 0.129 Uiso 1 1 calc R U . . .
C88 C 0.6619(8) 0.1539(7) 0.2179(6) 0.123(3) Uiso 1 1 d . . . . .
H5 H 0.652280 0.161998 0.171801 0.147 Uiso 1 1 calc R U . . .
C89 C 0.5957(9) 0.1357(9) 0.2460(7) 0.143(4) Uiso 1 1 d . . . . .
H91 H 0.536177 0.131465 0.221080 0.172 Uiso 1 1 calc R U . . .
C90 C 0.6030(8) 0.1209(7) 0.3126(6) 0.123(3) Uiso 1 1 d . . . . .
H6 H 0.549399 0.106222 0.332053 0.148 Uiso 1 1 calc R U . . .
C91 C 0.6883(6) 0.1276(6) 0.3504(5) 0.098(2) Uiso 1 1 d . . . . .
H3 H 0.694326 0.118017 0.396127 0.117 Uiso 1 1 calc R U . . .
C92 C 0.7664(6) 0.1489(6) 0.3200(5) 0.101(3) Uiso 1 1 d . . . . .
C93 C 0.8592(9) 0.1578(10) 0.3582(8) 0.169(5) Uiso 1 1 d . . . . .
H98A H 0.880524 0.224224 0.380339 0.254 Uiso 1 1 calc R U . . .
H98B H 0.901237 0.127362 0.323824 0.254 Uiso 1 1 calc R U . . .
H98C H 0.857761 0.127867 0.395794 0.254 Uiso 1 1 calc R U . . .
C94 C 0.2425(7) 0.0908(9) -0.2045(7) 0.073(3) Uiso 0.5 1 d D . P . .
H94 H 0.300770 0.069173 -0.196447 0.087 Uiso 0.5 1 calc R U P . .
C95 C 0.2278(8) 0.1463(13) -0.2479(10) 0.120(6) Uiso 0.5 1 d D . P . .
H95 H 0.275670 0.156470 -0.274849 0.144 Uiso 0.5 1 calc R U P . .
C96 C 0.1447(9) 0.1891(11) -0.2545(8) 0.102(5) Uiso 0.5 1 d D . P . .
H96 H 0.139626 0.231001 -0.281870 0.122 Uiso 0.5 1 calc R U P . .
C97 C 0.0696(7) 0.1682(10) -0.2196(8) 0.088(4) Uiso 0.5 1 d D . P . .
H97A H 0.013420 0.195640 -0.223192 0.105 Uiso 0.5 1 calc R U P . .
C98 C 0.0804(7) 0.1051(10) -0.1792(8) 0.095(5) Uiso 0.5 1 d D . P . .
H98 H 0.030942 0.087768 -0.156637 0.113 Uiso 0.5 1 calc R U P . .
C99 C 0.1674(8) 0.0686(9) -0.1733(8) 0.085(4) Uiso 0.5 1 d D . P . .
H99 H 0.174079 0.026454 -0.146312 0.102 Uiso 0.5 1 calc R U P . .
C100 C 1.0127(8) -0.0012(11) 0.5447(7) 0.024(3) Uiso 0.25 1 d D . P C -1
C101 C 1.0117(9) 0.0114(12) 0.4755(6) 0.030(4) Uiso 0.25 1 d D . P C -1
H101 H 0.960430 -0.012787 0.439820 0.036 Uiso 0.25 1 calc R U P C -1
C102 C 1.0895(11) 0.0613(14) 0.4608(7) 0.038(5) Uiso 0.25 1 d D . P C -1
H102 H 1.090852 0.069520 0.414873 0.045 Uiso 0.25 1 calc R U P C -1
C103 C 1.1638(10) 0.0979(13) 0.5149(9) 0.054(5) Uiso 0.25 1 d D . P C -1
H103 H 1.214672 0.131920 0.505220 0.064 Uiso 0.25 1 calc R U P C -1
C104 C 1.1647(12) 0.085(2) 0.5838(10) 0.099(10) Uiso 0.25 1 d D . P C -1
H104 H 1.215065 0.111021 0.619989 0.119 Uiso 0.25 1 calc R U P C -1
C105 C 1.0884(12) 0.0326(19) 0.5974(8) 0.090(9) Uiso 0.25 1 d D . P C -1
H105 H 1.088942 0.020740 0.642251 0.107 Uiso 0.25 1 calc R U P C -1
C106 C 0.9324(11) -0.0549(15) 0.5590(10) 0.043(5) Uiso 0.25 1 d D . P C -1
H10A H 0.885987 -0.073172 0.516766 0.065 Uiso 0.25 1 calc R U P C -1
H10B H 0.952450 -0.111071 0.568693 0.065 Uiso 0.25 1 calc R U P C -1
H10C H 0.905976 -0.015701 0.601046 0.065 Uiso 0.25 1 calc R U P C -1
C85A C 1.1132(12) 0.819(2) 0.9709(15) 0.089(10) Uiso 0.262(12) 1 d D . P B 2
H85D H 1.103240 0.751829 0.962202 0.134 Uiso 0.262(12) 1 calc R U P B 2
H85E H 1.148591 0.849176 1.018211 0.134 Uiso 0.262(12) 1 calc R U P B 2
H85F H 1.147208 0.830650 0.933230 0.134 Uiso 0.262(12) 1 calc R U P B 2
C86A C 0.9772(17) 0.863(2) 1.0376(11) 0.094(11) Uiso 0.262(12) 1 d D . P B 2
H86D H 0.972634 0.800536 1.042368 0.142 Uiso 0.262(12) 1 calc R U P B 2
H86E H 0.915688 0.884733 1.034249 0.142 Uiso 0.262(12) 1 calc R U P B 2
H86F H 1.015102 0.906510 1.079800 0.142 Uiso 0.262(12) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 N3 1.921(3) . ?
Ge1 N2 2.031(3) . ?
Ge1 N1 2.075(3) . ?
N1 C36 1.330(5) . ?
N1 C1 1.424(5) . ?
C1 C6 1.402(5) . ?
C1 C2 1.416(5) . ?
N2 C36 1.346(5) . ?
N2 C42 1.422(5) . ?
C2 C3 1.387(5) . ?
C2 C20 1.531(5) . ?
N3 C47 1.398(5) . ?
N3 C46 1.430(5) . ?
C3 C4 1.401(6) . ?
C3 H30 0.9500 . ?
N4 C47 1.292(5) . ?
N4 C52 1.412(5) . ?
N4 H4 0.8800 . ?
C4 C5 1.391(6) . ?
C4 C33 1.522(5) . ?
C5 C6 1.392(5) . ?
C5 H20 0.9500 . ?
C6 C7 1.535(5) . ?
C7 C8 1.523(6) . ?
C7 C14 1.525(6) . ?
C7 H13 1.0000 . ?
C8 C9 1.374(6) . ?
C8 C13 1.394(6) . ?
C9 C10 1.384(6) . ?
C9 H31 0.9500 . ?
C10 C11 1.381(7) . ?
C10 H56 0.9500 . ?
C11 C12 1.361(8) . ?
C11 H66 0.9500 . ?
C12 C13 1.402(7) . ?
C12 H71 0.9500 . ?
C13 H73 0.9500 . ?
C14 C15 1.386(6) . ?
C14 C19 1.395(6) . ?
C15 C16 1.377(6) . ?
C15 H22 0.9500 . ?
C16 C17 1.368(7) . ?
C16 H59 0.9500 . ?
C17 C18 1.380(7) . ?
C17 H78 0.9500 . ?
C18 C19 1.373(7) . ?
C18 H64 0.9500 . ?
C19 H29 0.9500 . ?
C20 C21 1.530(6) . ?
C20 C27 1.533(6) . ?
C20 H41 1.0000 . ?
C21 C22 1.382(7) . ?
C21 C26 1.394(6) . ?
C22 C23 1.381(7) . ?
C22 H65 0.9500 . ?
C23 C24 1.397(7) . ?
C23 H77 0.9500 . ?
C24 C25 1.369(8) . ?
C24 H80 0.9500 . ?
C25 C26 1.391(7) . ?
C25 H89 0.9500 . ?
C26 H74 0.9500 . ?
C27 C32 1.398(6) . ?
C27 C28 1.399(7) . ?
C28 C29 1.392(7) . ?
C28 H39 0.9500 . ?
C29 C30 1.387(8) . ?
C29 H86 0.9500 . ?
C30 C31 1.373(8) . ?
C30 H44 0.9500 . ?
C31 C32 1.391(7) . ?
C31 H83 0.9500 . ?
C32 H48 0.9500 . ?
C33 C34 1.521(7) . ?
C33 C35 1.526(6) . ?
C33 H55 1.0000 . ?
C34 H47A 0.9800 . ?
C34 H47B 0.9800 . ?
C34 H47C 0.9800 . ?
C35 H58A 0.9800 . ?
C35 H58B 0.9800 . ?
C35 H58C 0.9800 . ?
C36 C37 1.543(6) . ?
C37 C39 1.537(6) . ?
C37 C38 1.538(6) . ?
C37 C40 1.539(6) . ?
C38 H40A 0.9800 . ?
C38 H40B 0.9800 . ?
C38 H40C 0.9800 . ?
C39 H14A 0.9800 . ?
C39 H14B 0.9800 . ?
C39 H14C 0.9800 . ?
C40 H11A 0.9800 . ?
C40 H11B 0.9800 . ?
C40 H11C 0.9800 . ?
C41 C46 1.388(5) 2_666 ?
C41 C42 1.403(5) . ?
C41 H10 0.9500 . ?
C42 C43 1.393(5) . ?
C43 C44 1.391(6) . ?
C43 H2 0.9500 . ?
C44 C45 1.385(6) . ?
C44 H28 0.9500 . ?
C45 C46 1.404(5) 2_666 ?
C45 H26 0.9500 . ?
C47 C48 1.541(6) . ?
C48 C49 1.536(6) . ?
C48 C51 1.536(6) . ?
C48 C50 1.546(5) . ?
C49 H12A 0.9800 . ?
C49 H12B 0.9800 . ?
C49 H12C 0.9800 . ?
C50 H46A 0.9800 . ?
C50 H46B 0.9800 . ?
C50 H46C 0.9800 . ?
C51 H32A 0.9800 . ?
C51 H32B 0.9800 . ?
C51 H32C 0.9800 . ?
C52 C57 1.407(5) . ?
C52 C53 1.417(5) . ?
C53 C54 1.379(6) . ?
C53 C71 1.530(5) . ?
C54 C55 1.397(6) . ?
C54 H50 0.9500 . ?
C55 C56 1.394(6) . ?
C55 C84 1.508(6) . ?
C56 C57 1.376(6) . ?
C56 H15 0.9500 . ?
C57 C58 1.538(5) . ?
C58 C59 1.521(6) . ?
C58 C65 1.526(6) . ?
C58 H37 1.0000 . ?
C59 C64 1.392(6) . ?
C59 C60 1.397(7) . ?
C60 C61 1.391(7) . ?
C60 H57 0.9500 . ?
C61 C62 1.374(9) . ?
C61 H72 0.9500 . ?
C62 C63 1.373(10) . ?
C62 H88 0.9500 . ?
C63 C64 1.391(8) . ?
C63 H87 0.9500 . ?
C64 H69 0.9500 . ?
C65 C66 1.389(7) . ?
C65 C70 1.400(6) . ?
C66 C67 1.397(7) . ?
C66 H42 0.9500 . ?
C67 C68 1.383(8) . ?
C67 H51 0.9500 . ?
C68 C69 1.383(8) . ?
C68 H90 0.9500 . ?
C69 C70 1.378(7) . ?
C69 H81 0.9500 . ?
C70 H34 0.9500 . ?
C71 C72 1.531(6) . ?
C71 C78 1.536(6) . ?
C71 H33 1.0000 . ?
C72 C77 1.381(6) . ?
C72 C73 1.394(6) . ?
C73 C74 1.389(6) . ?
C73 H62 0.9500 . ?
C74 C75 1.369(7) . ?
C74 H76 0.9500 . ?
C75 C76 1.380(8) . ?
C75 H54 0.9500 . ?
C76 C77 1.374(7) . ?
C76 H84 0.9500 . ?
C77 H67 0.9500 . ?
C78 C79 1.368(7) . ?
C78 C83 1.400(6) . ?
C79 C80 1.395(7) . ?
C79 H24 0.9500 . ?
C80 C81 1.370(8) . ?
C80 H79 0.9500 . ?
C81 C82 1.363(8) . ?
C81 H82 0.9500 . ?
C82 C83 1.382(7) . ?
C82 H75 0.9500 . ?
C83 H36 0.9500 . ?
C84 C86 1.516(6) . ?
C84 C85A 1.516(8) . ?
C84 C85 1.527(6) . ?
C84 C86A 1.531(8) . ?
C84 H84A 1.0000 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.360(13) . ?
C87 C92 1.439(12) . ?
C87 H97 0.9500 . ?
C88 C89 1.219(14) . ?
C88 H5 0.9500 . ?
C89 C90 1.389(15) . ?
C89 H91 0.9500 . ?
C90 C91 1.377(12) . ?
C90 H6 0.9500 . ?
C91 C92 1.407(12) . ?
C91 H3 0.9500 . ?
C92 C93 1.472(14) . ?
C93 H98A 0.9800 . ?
C93 H98B 0.9800 . ?
C93 H98C 0.9800 . ?
C94 C95 1.381(7) . ?
C94 C99 1.383(7) . ?
C94 H94 0.9500 . ?
C95 C96 1.427(7) . ?
C95 H95 0.9500 . ?
C96 C97 1.422(7) . ?
C96 H96 0.9500 . ?
C97 C98 1.423(7) . ?
C97 H97A 0.9500 . ?
C98 C99 1.428(7) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C105 1.401(6) . ?
C100 C101 1.427(6) . ?
C100 C106 1.492(6) . ?
C101 C102 1.433(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.406(7) . ?
C102 H102 0.9500 . ?
C103 C104 1.421(7) . ?
C103 H103 0.9500 . ?
C104 C105 1.431(7) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C85A H85D 0.9800 . ?
C85A H85E 0.9800 . ?
C85A H85F 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ge1 N2 99.33(14) . . ?
N3 Ge1 N1 108.73(13) . . ?
N2 Ge1 N1 62.86(12) . . ?
C36 N1 C1 127.7(3) . . ?
C36 N1 Ge1 92.2(2) . . ?
C1 N1 Ge1 138.6(3) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 N1 121.7(3) . . ?
C2 C1 N1 118.6(3) . . ?
C36 N2 C42 130.4(3) . . ?
C36 N2 Ge1 93.7(2) . . ?
C42 N2 Ge1 132.3(3) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C20 119.9(3) . . ?
C1 C2 C20 121.1(3) . . ?
C47 N3 C46 123.8(3) . . ?
C47 N3 Ge1 109.9(2) . . ?
C46 N3 Ge1 126.0(3) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H30 119.0 . . ?
C4 C3 H30 119.0 . . ?
C47 N4 C52 130.5(4) . . ?
C47 N4 H4 114.7 . . ?
C52 N4 H4 114.7 . . ?
C5 C4 C3 117.1(4) . . ?
C5 C4 C33 121.9(4) . . ?
C3 C4 C33 121.0(4) . . ?
C4 C5 C6 122.8(4) . . ?
C4 C5 H20 118.6 . . ?
C6 C5 H20 118.6 . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 120.0(3) . . ?
C1 C6 C7 121.4(3) . . ?
C8 C7 C14 113.3(3) . . ?
C8 C7 C6 114.7(3) . . ?
C14 C7 C6 109.7(3) . . ?
C8 C7 H13 106.2 . . ?
C14 C7 H13 106.2 . . ?
C6 C7 H13 106.2 . . ?
C9 C8 C13 118.1(4) . . ?
C9 C8 C7 122.9(4) . . ?
C13 C8 C7 118.9(4) . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H31 119.3 . . ?
C10 C9 H31 119.3 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H56 120.0 . . ?
C9 C10 H56 120.0 . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H66 120.0 . . ?
C10 C11 H66 120.0 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H71 120.0 . . ?
C13 C12 H71 120.0 . . ?
C8 C13 C12 120.5(5) . . ?
C8 C13 H73 119.7 . . ?
C12 C13 H73 119.7 . . ?
C15 C14 C19 117.6(4) . . ?
C15 C14 C7 124.1(4) . . ?
C19 C14 C7 118.3(4) . . ?
C16 C15 C14 120.9(4) . . ?
C16 C15 H22 119.6 . . ?
C14 C15 H22 119.6 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H59 119.6 . . ?
C15 C16 H59 119.6 . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 H78 120.2 . . ?
C18 C17 H78 120.2 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H64 120.1 . . ?
C17 C18 H64 120.1 . . ?
C18 C19 C14 121.4(4) . . ?
C18 C19 H29 119.3 . . ?
C14 C19 H29 119.3 . . ?
C21 C20 C2 112.1(3) . . ?
C21 C20 C27 111.8(3) . . ?
C2 C20 C27 114.5(4) . . ?
C21 C20 H41 105.9 . . ?
C2 C20 H41 105.9 . . ?
C27 C20 H41 105.9 . . ?
C22 C21 C26 117.5(4) . . ?
C22 C21 C20 120.7(4) . . ?
C26 C21 C20 121.7(4) . . ?
C23 C22 C21 122.1(5) . . ?
C23 C22 H65 118.9 . . ?
C21 C22 H65 118.9 . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H77 120.0 . . ?
C24 C23 H77 120.0 . . ?
C25 C24 C23 118.5(5) . . ?
C25 C24 H80 120.7 . . ?
C23 C24 H80 120.7 . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H89 119.3 . . ?
C26 C25 H89 119.3 . . ?
C25 C26 C21 120.6(5) . . ?
C25 C26 H74 119.7 . . ?
C21 C26 H74 119.7 . . ?
C32 C27 C28 117.9(4) . . ?
C32 C27 C20 119.1(4) . . ?
C28 C27 C20 122.9(4) . . ?
C29 C28 C27 120.6(5) . . ?
C29 C28 H39 119.7 . . ?
C27 C28 H39 119.7 . . ?
C30 C29 C28 120.6(6) . . ?
C30 C29 H86 119.7 . . ?
C28 C29 H86 119.7 . . ?
C31 C30 C29 119.4(5) . . ?
C31 C30 H44 120.3 . . ?
C29 C30 H44 120.3 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 H83 119.7 . . ?
C32 C31 H83 119.7 . . ?
C31 C32 C27 121.0(5) . . ?
C31 C32 H48 119.5 . . ?
C27 C32 H48 119.5 . . ?
C34 C33 C4 111.0(4) . . ?
C34 C33 C35 111.0(4) . . ?
C4 C33 C35 111.4(4) . . ?
C34 C33 H55 107.8 . . ?
C4 C33 H55 107.8 . . ?
C35 C33 H55 107.8 . . ?
C33 C34 H47A 109.5 . . ?
C33 C34 H47B 109.5 . . ?
H47A C34 H47B 109.5 . . ?
C33 C34 H47C 109.5 . . ?
H47A C34 H47C 109.5 . . ?
H47B C34 H47C 109.5 . . ?
C33 C35 H58A 109.5 . . ?
C33 C35 H58B 109.5 . . ?
H58A C35 H58B 109.5 . . ?
C33 C35 H58C 109.5 . . ?
H58A C35 H58C 109.5 . . ?
H58B C35 H58C 109.5 . . ?
N1 C36 N2 106.3(3) . . ?
N1 C36 C37 128.2(3) . . ?
N2 C36 C37 124.3(3) . . ?
C39 C37 C38 106.7(3) . . ?
C39 C37 C40 109.2(3) . . ?
C38 C37 C40 107.2(3) . . ?
C39 C37 C36 112.4(3) . . ?
C38 C37 C36 114.8(3) . . ?
C40 C37 C36 106.3(3) . . ?
C37 C38 H40A 109.5 . . ?
C37 C38 H40B 109.5 . . ?
H40A C38 H40B 109.5 . . ?
C37 C38 H40C 109.5 . . ?
H40A C38 H40C 109.5 . . ?
H40B C38 H40C 109.5 . . ?
C37 C39 H14A 109.5 . . ?
C37 C39 H14B 109.5 . . ?
H14A C39 H14B 109.5 . . ?
C37 C39 H14C 109.5 . . ?
H14A C39 H14C 109.5 . . ?
H14B C39 H14C 109.5 . . ?
C37 C40 H11A 109.5 . . ?
C37 C40 H11B 109.5 . . ?
H11A C40 H11B 109.5 . . ?
C37 C40 H11C 109.5 . . ?
H11A C40 H11C 109.5 . . ?
H11B C40 H11C 109.5 . . ?
C46 C41 C42 120.9(3) 2_666 . ?
C46 C41 H10 119.5 2_666 . ?
C42 C41 H10 119.5 . . ?
C43 C42 C41 119.3(3) . . ?
C43 C42 N2 121.1(3) . . ?
C41 C42 N2 119.1(3) . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H2 120.2 . . ?
C42 C43 H2 120.2 . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 H28 119.5 . . ?
C43 C44 H28 119.5 . . ?
C44 C45 C46 119.8(4) . 2_666 ?
C44 C45 H26 120.1 . . ?
C46 C45 H26 120.1 2_666 . ?
C41 C46 C45 119.1(3) 2_666 2_666 ?
C41 C46 N3 120.9(3) 2_666 . ?
C45 C46 N3 119.9(3) 2_666 . ?
N4 C47 N3 112.3(4) . . ?
N4 C47 C48 128.7(4) . . ?
N3 C47 C48 118.2(3) . . ?
C49 C48 C51 107.9(3) . . ?
C49 C48 C47 114.2(3) . . ?
C51 C48 C47 106.4(3) . . ?
C49 C48 C50 106.2(3) . . ?
C51 C48 C50 108.4(3) . . ?
C47 C48 C50 113.5(3) . . ?
C48 C49 H12A 109.5 . . ?
C48 C49 H12B 109.5 . . ?
H12A C49 H12B 109.5 . . ?
C48 C49 H12C 109.5 . . ?
H12A C49 H12C 109.5 . . ?
H12B C49 H12C 109.5 . . ?
C48 C50 H46A 109.5 . . ?
C48 C50 H46B 109.5 . . ?
H46A C50 H46B 109.5 . . ?
C48 C50 H46C 109.5 . . ?
H46A C50 H46C 109.5 . . ?
H46B C50 H46C 109.5 . . ?
C48 C51 H32A 109.5 . . ?
C48 C51 H32B 109.5 . . ?
H32A C51 H32B 109.5 . . ?
C48 C51 H32C 109.5 . . ?
H32A C51 H32C 109.5 . . ?
H32B C51 H32C 109.5 . . ?
C57 C52 N4 118.4(3) . . ?
C57 C52 C53 118.8(4) . . ?
N4 C52 C53 122.0(3) . . ?
C54 C53 C52 118.9(3) . . ?
C54 C53 C71 119.5(3) . . ?
C52 C53 C71 121.6(3) . . ?
C53 C54 C55 123.1(4) . . ?
C53 C54 H50 118.5 . . ?
C55 C54 H50 118.5 . . ?
C56 C55 C54 116.5(4) . . ?
C56 C55 C84 122.1(4) . . ?
C54 C55 C84 121.3(4) . . ?
C57 C56 C55 122.7(4) . . ?
C57 C56 H15 118.7 . . ?
C55 C56 H15 118.7 . . ?
C56 C57 C52 119.8(3) . . ?
C56 C57 C58 119.3(3) . . ?
C52 C57 C58 120.9(4) . . ?
C59 C58 C65 111.1(3) . . ?
C59 C58 C57 112.0(3) . . ?
C65 C58 C57 113.0(4) . . ?
C59 C58 H37 106.8 . . ?
C65 C58 H37 106.8 . . ?
C57 C58 H37 106.8 . . ?
C64 C59 C60 117.9(4) . . ?
C64 C59 C58 122.9(5) . . ?
C60 C59 C58 119.2(4) . . ?
C61 C60 C59 121.1(5) . . ?
C61 C60 H57 119.4 . . ?
C59 C60 H57 119.4 . . ?
C62 C61 C60 120.0(6) . . ?
C62 C61 H72 120.0 . . ?
C60 C61 H72 120.0 . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H88 120.2 . . ?
C61 C62 H88 120.2 . . ?
C62 C63 C64 121.0(5) . . ?
C62 C63 H87 119.5 . . ?
C64 C63 H87 119.5 . . ?
C63 C64 C59 120.3(6) . . ?
C63 C64 H69 119.8 . . ?
C59 C64 H69 119.8 . . ?
C66 C65 C70 117.9(4) . . ?
C66 C65 C58 122.9(4) . . ?
C70 C65 C58 119.0(4) . . ?
C65 C66 C67 121.8(5) . . ?
C65 C66 H42 119.1 . . ?
C67 C66 H42 119.1 . . ?
C68 C67 C66 118.8(6) . . ?
C68 C67 H51 120.6 . . ?
C66 C67 H51 120.6 . . ?
C67 C68 C69 120.1(5) . . ?
C67 C68 H90 119.9 . . ?
C69 C68 H90 119.9 . . ?
C70 C69 C68 120.7(5) . . ?
C70 C69 H81 119.6 . . ?
C68 C69 H81 119.6 . . ?
C69 C70 C65 120.5(5) . . ?
C69 C70 H34 119.7 . . ?
C65 C70 H34 119.7 . . ?
C53 C71 C72 111.3(3) . . ?
C53 C71 C78 115.4(4) . . ?
C72 C71 C78 110.0(3) . . ?
C53 C71 H33 106.5 . . ?
C72 C71 H33 106.5 . . ?
C78 C71 H33 106.5 . . ?
C77 C72 C73 118.0(4) . . ?
C77 C72 C71 119.3(4) . . ?
C73 C72 C71 122.6(4) . . ?
C74 C73 C72 120.4(4) . . ?
C74 C73 H62 119.8 . . ?
C72 C73 H62 119.8 . . ?
C75 C74 C73 120.5(4) . . ?
C75 C74 H76 119.8 . . ?
C73 C74 H76 119.8 . . ?
C74 C75 C76 119.3(5) . . ?
C74 C75 H54 120.3 . . ?
C76 C75 H54 120.3 . . ?
C77 C76 C75 120.4(5) . . ?
C77 C76 H84 119.8 . . ?
C75 C76 H84 119.8 . . ?
C76 C77 C72 121.3(5) . . ?
C76 C77 H67 119.4 . . ?
C72 C77 H67 119.4 . . ?
C79 C78 C83 117.8(4) . . ?
C79 C78 C71 124.4(4) . . ?
C83 C78 C71 117.8(4) . . ?
C78 C79 C80 120.7(5) . . ?
C78 C79 H24 119.7 . . ?
C80 C79 H24 119.7 . . ?
C81 C80 C79 120.7(6) . . ?
C81 C80 H79 119.7 . . ?
C79 C80 H79 119.7 . . ?
C82 C81 C80 119.5(5) . . ?
C82 C81 H82 120.3 . . ?
C80 C81 H82 120.3 . . ?
C81 C82 C83 120.2(5) . . ?
C81 C82 H75 119.9 . . ?
C83 C82 H75 119.9 . . ?
C82 C83 C78 121.1(5) . . ?
C82 C83 H36 119.5 . . ?
C78 C83 H36 119.5 . . ?
C55 C84 C86 113.1(4) . . ?
C55 C84 C85A 115.3(12) . . ?
C55 C84 C85 108.4(5) . . ?
C86 C84 C85 109.2(5) . . ?
C55 C84 C86A 104.6(12) . . ?
C85A C84 C86A 110.0(7) . . ?
C55 C84 H84A 108.7 . . ?
C86 C84 H84A 108.7 . . ?
C85 C84 H84A 108.7 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C92 120.5(10) . . ?
C88 C87 H97 119.7 . . ?
C92 C87 H97 119.7 . . ?
C89 C88 C87 121.9(12) . . ?
C89 C88 H5 119.1 . . ?
C87 C88 H5 119.1 . . ?
C88 C89 C90 123.2(13) . . ?
C88 C89 H91 118.4 . . ?
C90 C89 H91 118.4 . . ?
C91 C90 C89 119.7(11) . . ?
C91 C90 H6 120.1 . . ?
C89 C90 H6 120.1 . . ?
C90 C91 C92 118.8(9) . . ?
C90 C91 H3 120.6 . . ?
C92 C91 H3 120.6 . . ?
C91 C92 C87 115.9(9) . . ?
C91 C92 C93 121.2(9) . . ?
C87 C92 C93 123.0(10) . . ?
C92 C93 H98A 109.5 . . ?
C92 C93 H98B 109.5 . . ?
H98A C93 H98B 109.5 . . ?
C92 C93 H98C 109.5 . . ?
H98A C93 H98C 109.5 . . ?
H98B C93 H98C 109.5 . . ?
C95 C94 C99 116.2(7) . . ?
C95 C94 H94 121.9 . . ?
C99 C94 H94 121.9 . . ?
C94 C95 C96 123.5(7) . . ?
C94 C95 H95 118.3 . . ?
C96 C95 H95 118.3 . . ?
C97 C96 C95 119.0(6) . . ?
C97 C96 H96 120.5 . . ?
C95 C96 H96 120.5 . . ?
C96 C97 C98 118.5(6) . . ?
C96 C97 H97A 120.7 . . ?
C98 C97 H97A 120.7 . . ?
C97 C98 C99 118.5(5) . . ?
C97 C98 H98 120.8 . . ?
C99 C98 H98 120.8 . . ?
C94 C99 C98 124.0(7) . . ?
C94 C99 H99 118.0 . . ?
C98 C99 H99 118.0 . . ?
C105 C100 C101 121.4(5) . . ?
C105 C100 C106 120.1(6) . . ?
C101 C100 C106 118.4(6) . . ?
C100 C101 C102 118.7(5) . . ?
C100 C101 H101 120.7 . . ?
C102 C101 H101 120.7 . . ?
C103 C102 C101 119.6(6) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 121.6(6) . . ?
C102 C103 H103 119.2 . . ?
C104 C103 H103 119.2 . . ?
C103 C104 C105 118.7(6) . . ?
C103 C104 H104 120.6 . . ?
C105 C104 H104 120.6 . . ?
C100 C105 C104 119.9(6) . . ?
C100 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C100 C106 H10A 109.5 . . ?
C100 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C100 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C84 C85A H85D 109.5 . . ?
C84 C85A H85E 109.5 . . ?
H85D C85A H85E 109.5 . . ?
C84 C85A H85F 109.5 . . ?
H85D C85A H85F 109.5 . . ?
H85E C85A H85F 109.5 . . ?
C84 C86A H86D 109.5 . . ?
C84 C86A H86E 109.5 . . ?
H86D C86A H86E 109.5 . . ?
C84 C86A H86F 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?

_refine_diff_density_max         1.171
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.092


# start Validation Reply Form
_vrf_PLAT910_Cj1494              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 36 Note
RESPONSE: This arises from a systematic hardware issue for the detector of the
diffractometer. The "blind spot" routinely causes a hand full of reflections in a
dataset not to be observed. The data/parameter ratio for the structure is, however,
is more than adequate.
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# end Validation Reply Form
