# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_G8_25157
_database_code_depnum_ccdc_archive 'CCDC 2499454'
loop_
_audit_author_name
_audit_author_address
'Heechan Kim'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2025-10-31 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V152 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C62 H54 B2'
_chemical_formula_moiety         ?
_chemical_formula_weight         820.67
_chemical_melting_point          ?
_symmetry_cell_setting           Monoclinic
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_symmetry_space_group_name_H-M   C2/c
_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                   28.5047(13)
_cell_length_b                   10.3751(5)
_cell_length_c                   15.6252(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.348(3)
_cell_angle_gamma                90
_cell_volume                     4583.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      4.54
_cell_measurement_theta_max      78.95
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6914
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            34807
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_theta_min         4.540
_diffrn_reflns_theta_max         78.889
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4881
_reflns_number_gt                4038
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+2.7907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4881
_refine_ls_number_parameters     357
_refine_ls_number_restraints     513
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
B1 B 0.60867(4) 0.14158(15) 0.66856(8) 0.0346(3) Uani 1 1 d . . . . .
C2 C 0.66328(5) 0.32248(17) 0.73157(9) 0.0505(4) Uani 1 1 d . . . . .
H2 H 0.677840 0.261844 0.772145 0.061 Uiso 1 1 calc R U . . .
C3 C 0.67927(6) 0.45067(19) 0.73557(11) 0.0648(5) Uani 1 1 d . . . . .
H3 H 0.703776 0.476436 0.779199 0.078 Uiso 1 1 calc R U . . .
C4 C 0.65943(6) 0.53783(18) 0.67653(11) 0.0600(4) Uani 1 1 d . . . . .
H4 H 0.670556 0.624223 0.679378 0.072 Uiso 1 1 calc R U . . .
C5 C 0.62253(5) 0.50281(15) 0.61083(9) 0.0447(3) Uani 1 1 d . . . . .
C6 C 0.60304(5) 0.59422(15) 0.54970(10) 0.0485(4) Uani 1 1 d . . . . .
H6 H 0.614218 0.680576 0.552751 0.058 Uiso 1 1 calc R U . . .
C7 C 0.56805(5) 0.55859(15) 0.48601(10) 0.0454(3) Uani 1 1 d . . . . .
H7 H 0.555347 0.619833 0.444129 0.054 Uiso 1 1 calc R U . . .
C8 C 0.55085(4) 0.43166(14) 0.48238(9) 0.0405(3) Uani 1 1 d . . . . .
H8 H 0.526591 0.408892 0.437447 0.049 Uiso 1 1 calc R U . . .
C9 C 0.56783(4) 0.33855(13) 0.54161(8) 0.0343(3) Uani 1 1 d . . . . .
C10 C 0.60562(4) 0.37314(13) 0.60766(8) 0.0370(3) Uani 1 1 d . . . . .
C11 C 0.54769(4) 0.20634(12) 0.53737(8) 0.0333(3) Uani 1 1 d . . . . .
C12 C 0.50944(4) 0.17449(13) 0.47708(8) 0.0358(3) Uani 1 1 d . . . . .
H12 H 0.495856 0.238908 0.438372 0.043 Uiso 1 1 calc R U . . .
C13 C 0.49009(4) 0.04874(12) 0.47157(8) 0.0348(3) Uani 1 1 d . . . . .
C14 C 0.45120(4) 0.01495(13) 0.40961(8) 0.0353(3) Uani 1 1 d . . . . .
H14 H 0.437509 0.079278 0.370941 0.042 Uiso 1 1 calc R U . . .
C15 C 0.43247(4) -0.10858(13) 0.40345(8) 0.0336(3) Uani 1 1 d . . . . .
C16 C 0.62913(4) 0.03803(13) 0.73703(8) 0.0352(3) Uani 1 1 d . . . . .
C17 C 0.66567(4) -0.04624(14) 0.72097(8) 0.0384(3) Uani 1 1 d . . . . .
C18 C 0.68247(5) -0.13970(14) 0.78172(10) 0.0447(3) Uani 1 1 d . . . . .
H18 H 0.707606 -0.194504 0.770143 0.054 Uiso 1 1 calc R U . . .
C19 C 0.66335(5) -0.15453(14) 0.85863(10) 0.0478(3) Uani 1 1 d . . . . .
C20 C 0.62769(5) -0.07047(14) 0.87502(9) 0.0459(3) Uani 1 1 d . . . . .
H20 H 0.614492 -0.078169 0.927622 0.055 Uiso 1 1 calc R U . . .
C21 C 0.61070(4) 0.02526(14) 0.81610(8) 0.0396(3) Uani 1 1 d . . . . .
C22 C 0.68695(5) -0.03536(17) 0.63789(9) 0.0506(4) Uani 1 1 d . . . . .
H22A H 0.661836 -0.041080 0.588967 0.076 Uiso 1 1 calc R U . . .
H22B H 0.709639 -0.105547 0.634428 0.076 Uiso 1 1 calc R U . . .
H22C H 0.703226 0.047629 0.636204 0.076 Uiso 1 1 calc R U . . .
C23 C 0.68028(7) -0.25987(16) 0.92183(13) 0.0685(5) Uani 1 1 d . . . . .
H23A H 0.658873 -0.333933 0.912900 0.103 Uiso 1 1 calc R U . . .
H23B H 0.680681 -0.227681 0.980881 0.103 Uiso 1 1 calc R U . . .
H23C H 0.712267 -0.286366 0.912715 0.103 Uiso 1 1 calc R U . . .
C24 C 0.57251(5) 0.11591(16) 0.83751(10) 0.0518(4) Uani 1 1 d . . . . .
H24A H 0.545358 0.110947 0.792326 0.078 Uiso 1 1 calc R U . . .
H24B H 0.584781 0.204246 0.841077 0.078 Uiso 1 1 calc R U . . .
H24C H 0.562578 0.091444 0.893046 0.078 Uiso 1 1 calc R U . . .
C1 C 0.62661(4) 0.28166(14) 0.66969(8) 0.0384(3) Uani 1 1 d . . . . .
C1_1 C 0.73360(10) 0.5083(3) 0.53514(18) 0.0416(6) Uani 0.5 1 d D U P A -1
H1A_1 H 0.699900 0.491010 0.518046 0.062 Uiso 0.5 1 calc R U P A -1
H1B_1 H 0.741918 0.487969 0.596453 0.062 Uiso 0.5 1 calc R U P A -1
H1C_1 H 0.752429 0.454664 0.500726 0.062 Uiso 0.5 1 calc R U P A -1
C2_1 C 0.74369(13) 0.6488(4) 0.5200(2) 0.0296(7) Uani 0.5 1 d D U P A -1
C3_1 C 0.78451(14) 0.7066(5) 0.5602(3) 0.0348(9) Uani 0.5 1 d D U P A -1
H3_1 H 0.805492 0.658244 0.600154 0.042 Uiso 0.5 1 calc R U P A -1
C4_1 C 0.79516(13) 0.8322(4) 0.5435(3) 0.0382(9) Uani 0.5 1 d D U P A -1
H4_1 H 0.823180 0.870264 0.572141 0.046 Uiso 0.5 1 calc R U P A -1
C5_1 C 0.76504(15) 0.9043(4) 0.4846(2) 0.0358(8) Uani 0.5 1 d D U P A -1
H5_1 H 0.772627 0.990814 0.472045 0.043 Uiso 0.5 1 calc R U P A -1
C6_1 C 0.72402(16) 0.8483(4) 0.4448(3) 0.0344(8) Uani 0.5 1 d D U P A -1
H6_1 H 0.703221 0.896647 0.404618 0.041 Uiso 0.5 1 calc R U P A -1
C7_1 C 0.71306(12) 0.7226(4) 0.4631(2) 0.0299(8) Uani 0.5 1 d D U P A -1
H7_1 H 0.684294 0.685860 0.436550 0.036 Uiso 0.5 1 calc R U P A -1
C1_2 C 0.51394(9) 0.6221(2) 0.2550(2) 0.0464(7) Uani 0.5 1 d D U P B -1
H1A_2 H 0.504647 0.661186 0.198297 0.070 Uiso 0.5 1 calc R U P B -1
H1B_2 H 0.547547 0.638886 0.273468 0.070 Uiso 0.5 1 calc R U P B -1
H1C_2 H 0.495044 0.659475 0.296985 0.070 Uiso 0.5 1 calc R U P B -1
C2_2 C 0.5056(4) 0.4795(2) 0.2494(7) 0.0321(14) Uani 0.5 1 d D U P B -1
C3_2 C 0.5431(3) 0.3932(6) 0.2533(7) 0.0374(14) Uani 0.5 1 d D U P B -1
H3_2 H 0.574650 0.424651 0.260625 0.045 Uiso 0.5 1 calc R U P B -1
C4_2 C 0.53495(17) 0.2619(5) 0.2466(3) 0.0414(10) Uani 0.5 1 d D U P B -1
H4_2 H 0.560867 0.203809 0.249111 0.050 Uiso 0.5 1 calc R U P B -1
C5_2 C 0.48921(13) 0.2150(3) 0.2363(3) 0.0422(9) Uani 0.5 1 d D U P B -1
H5_2 H 0.483650 0.125016 0.230187 0.051 Uiso 0.5 1 calc R U P B -1
C6_2 C 0.45156(17) 0.2992(5) 0.2348(3) 0.0407(10) Uani 0.5 1 d D U P B -1
H6_2 H 0.420101 0.267102 0.229278 0.049 Uiso 0.5 1 calc R U P B -1
C7_2 C 0.4599(3) 0.4304(6) 0.2415(7) 0.0353(12) Uani 0.5 1 d D U P B -1
H7_2 H 0.433894 0.487917 0.240603 0.042 Uiso 0.5 1 calc R U P B -1


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
B1 C1 1.540(2) . ?
B1 C15 1.5559(16) 5_656 ?
B1 C16 1.575(2) . ?
C2 C1 1.3959(16) . ?
C2 C3 1.405(2) . ?
C3 C4 1.362(3) . ?
C4 C5 1.4197(19) . ?
C5 C6 1.409(2) . ?
C5 C10 1.4278(19) . ?
C6 C7 1.367(2) . ?
C7 C8 1.404(2) . ?
C8 C9 1.382(2) . ?
C9 C10 1.4388(16) . ?
C9 C11 1.4852(17) . ?
C10 C1 1.432(2) . ?
C11 C12 1.3865(15) . ?
C11 C15 1.4387(19) 5_656 ?
C12 C13 1.4149(18) . ?
C13 C13 1.415(3) 5_656 ?
C13 C14 1.4193(15) . ?
C14 C15 1.3871(18) . ?
C16 C17 1.4069(18) . ?
C16 C21 1.4093(17) . ?
C17 C18 1.398(2) . ?
C17 C22 1.5056(18) . ?
C18 C19 1.390(2) . ?
C19 C20 1.388(2) . ?
C19 C23 1.510(2) . ?
C20 C21 1.398(2) . ?
C21 C24 1.508(2) . ?
C1_1 C2_1 1.511(4) . ?
C2_1 C3_1 1.386(5) . ?
C2_1 C7_1 1.393(5) . ?
C3_1 C4_1 1.371(5) . ?
C4_1 C5_1 1.393(5) . ?
C5_1 C6_1 1.380(5) . ?
C6_1 C7_1 1.380(4) . ?
C1_2 C2_2 1.500(4) . ?
C2_2 C3_2 1.388(7) . ?
C2_2 C7_2 1.391(8) . ?
C3_2 C4_2 1.384(6) . ?
C4_2 C5_2 1.381(6) . ?
C5_2 C6_2 1.381(5) . ?
C6_2 C7_2 1.383(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 B1 C15 115.75(12) . 5_656 ?
C1 B1 C16 122.85(10) . . ?
C15 B1 C16 121.37(12) 5_656 . ?
C1 C2 C3 121.86(16) . . ?
C4 C3 C2 119.62(14) . . ?
C3 C4 C5 121.66(15) . . ?
C6 C5 C4 120.62(14) . . ?
C6 C5 C10 120.59(12) . . ?
C4 C5 C10 118.79(15) . . ?
C7 C6 C5 119.96(14) . . ?
C6 C7 C8 120.12(15) . . ?
C9 C8 C7 122.55(12) . . ?
C8 C9 C10 118.17(12) . . ?
C8 C9 C11 121.03(11) . . ?
C10 C9 C11 120.80(12) . . ?
C5 C10 C1 119.42(11) . . ?
C5 C10 C9 118.57(13) . . ?
C1 C10 C9 122.00(12) . . ?
C12 C11 C15 118.62(11) . 5_656 ?
C12 C11 C9 121.08(12) . . ?
C15 C11 C9 120.30(10) 5_656 . ?
C11 C12 C13 121.85(12) . . ?
C12 C13 C13 119.97(13) . 5_656 ?
C12 C13 C14 122.25(12) . . ?
C13 C13 C14 117.77(14) 5_656 . ?
C15 C14 C13 122.39(12) . . ?
C14 C15 C11 119.38(10) . 5_656 ?
C14 C15 B1 120.09(12) . 5_656 ?
C11 C15 B1 120.51(11) 5_656 5_656 ?
C17 C16 C21 117.74(13) . . ?
C17 C16 B1 121.41(11) . . ?
C21 C16 B1 120.84(11) . . ?
C18 C17 C16 120.46(12) . . ?
C18 C17 C22 119.78(12) . . ?
C16 C17 C22 119.75(13) . . ?
C19 C18 C17 121.72(13) . . ?
C20 C19 C18 117.86(14) . . ?
C20 C19 C23 120.96(14) . . ?
C18 C19 C23 121.17(15) . . ?
C19 C20 C21 121.68(13) . . ?
C20 C21 C16 120.50(13) . . ?
C20 C21 C24 119.74(12) . . ?
C16 C21 C24 119.76(13) . . ?
C2 C1 C10 118.61(13) . . ?
C2 C1 B1 120.83(13) . . ?
C10 C1 B1 120.56(10) . . ?
C3_1 C2_1 C7_1 118.3(3) . . ?
C3_1 C2_1 C1_1 120.8(3) . . ?
C7_1 C2_1 C1_1 120.9(4) . . ?
C4_1 C3_1 C2_1 121.2(3) . . ?
C3_1 C4_1 C5_1 120.2(4) . . ?
C6_1 C5_1 C4_1 119.1(4) . . ?
C7_1 C6_1 C5_1 120.4(4) . . ?
C6_1 C7_1 C2_1 120.8(3) . . ?
C3_2 C2_2 C7_2 118.3(3) . . ?
C3_2 C2_2 C1_2 121.3(6) . . ?
C7_2 C2_2 C1_2 120.4(5) . . ?
C4_2 C3_2 C2_2 120.7(6) . . ?
C5_2 C4_2 C3_2 120.1(6) . . ?
C4_2 C5_2 C6_2 120.0(3) . . ?
C5_2 C6_2 C7_2 119.7(6) . . ?
C6_2 C7_2 C2_2 121.1(7) . . ?

####################################################################### 
# 
# 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_cis-mes2-diborahexacene
_database_code_depnum_ccdc_archive 'CCDC 2499456'
loop_
_audit_author_name
_audit_author_address
'Heechan Kim'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2025-10-31 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_audit_creation_date             2025-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H38 B2'
_chemical_formula_sum            'C48 H38 B2'
_chemical_formula_weight         636.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.5540(9)
_cell_length_b                   15.9008(17)
_cell_length_c                   28.717(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.598(4)
_cell_angle_gamma                90
_cell_volume                     3445.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1183 before and 0.0717 after correction.
The Ratio of minimum to maximum transmission is 0.8814.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.019
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            161107
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.177
_diffrn_reflns_theta_min         1.912
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5856
_reflns_number_total             7529
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1596
_refine_ls_R_factor_gt           0.1389
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+34.1138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3399
_refine_ls_wR_factor_ref         0.3499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C17(H17), C35(H35), C20(H20), C2(H2), C15(H15), C10(H10), C21(H21),
 C30(H30), C26(H26), C22(H22), C24(H24), C11(H11), C25(H25), C33(H33), C5(H5),
 C44(H44), C42(H42), C7(H7), C6(H6)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C37(H37A,H37B,
 H37C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C12 C -0.0682(7) 0.5471(4) 0.6581(2) 0.0276(12) Uani 1 1 d . . . . .
H12 H -0.034380 0.578500 0.631850 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5288(7) 0.3534(4) 0.39411(19) 0.0253(11) Uani 1 1 d . . . . .
C19 C 0.3948(7) 0.4814(3) 0.42970(18) 0.0228(11) Uani 1 1 d . . . . .
C16 C 0.1834(7) 0.4237(4) 0.54384(18) 0.0234(11) Uani 1 1 d . . . . .
C40 C 0.5393(8) 0.2049(4) 0.4415(2) 0.0280(12) Uani 1 1 d . . . . .
C3 C 0.0871(7) 0.3312(4) 0.62288(19) 0.0237(11) Uani 1 1 d . . . . .
C28 C 0.4845(7) 0.4398(4) 0.39258(18) 0.0251(11) Uani 1 1 d . . . . .
C14 C 0.0502(7) 0.4188(4) 0.61994(18) 0.0230(11) Uani 1 1 d . . . . .
C9 C -0.0830(7) 0.4143(4) 0.69967(19) 0.0246(11) Uani 1 1 d . . . . .
C23 C 0.5322(7) 0.4901(4) 0.35351(19) 0.0262(12) Uani 1 1 d . . . . .
C29 C 0.3790(7) 0.3449(4) 0.47407(19) 0.0244(11) Uani 1 1 d . . . . .
C13 C -0.0349(7) 0.4617(4) 0.65938(19) 0.0249(11) Uani 1 1 d . . . . .
C1 C 0.2261(7) 0.3372(4) 0.54734(19) 0.0242(11) Uani 1 1 d . . . . .
C17 C 0.2381(7) 0.4694(4) 0.50459(18) 0.0229(11) Uani 1 1 d . . . . .
H17 H 0.207202 0.527194 0.501854 0.027 Uiso 1 1 calc R U . . .
C35 C 0.2844(8) 0.0684(4) 0.6913(2) 0.0320(13) Uani 1 1 d . . . . .
H35 H 0.392439 0.050360 0.706354 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3344(7) 0.4330(4) 0.47028(19) 0.0244(11) Uani 1 1 d . . . . .
C20 C 0.3637(7) 0.5664(4) 0.4263(2) 0.0286(12) Uani 1 1 d . . . . .
H20 H 0.305694 0.593535 0.450781 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0523(8) 0.3263(4) 0.7039(2) 0.0291(12) Uani 1 1 d . . . . .
C36 C 0.2449(7) 0.1539(4) 0.68945(19) 0.0254(11) Uani 1 1 d . . . . .
C2 C 0.1735(7) 0.2928(3) 0.58651(19) 0.0240(11) Uani 1 1 d . . . . .
H2 H 0.197507 0.234188 0.588408 0.029 Uiso 1 1 calc R U . . .
C15 C 0.0958(7) 0.4626(4) 0.58047(19) 0.0251(11) Uani 1 1 d . . . . .
H15 H 0.067115 0.520684 0.578009 0.030 Uiso 1 1 calc R U . . .
C31 C 0.0852(7) 0.1821(4) 0.66875(19) 0.0268(12) Uani 1 1 d . . . . .
C10 C -0.2011(7) 0.5450(4) 0.7327(2) 0.0306(13) Uani 1 1 d . . . . .
H10 H -0.258149 0.573142 0.757019 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4137(7) 0.6149(4) 0.3882(2) 0.0278(12) Uani 1 1 d . . . . .
H21 H 0.391099 0.673630 0.387373 0.033 Uiso 1 1 calc R U . . .
C32 C -0.0333(8) 0.1221(4) 0.6486(2) 0.0303(12) Uani 1 1 d . . . . .
C30 C 0.3217(7) 0.3000(4) 0.51208(19) 0.0256(11) Uani 1 1 d . . . . .
H30 H 0.348452 0.241675 0.514245 0.031 Uiso 1 1 calc R U . . .
C26 C 0.6134(8) 0.3189(4) 0.3562(2) 0.0315(13) Uani 1 1 d . . . . .
H26 H 0.642913 0.260786 0.356661 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4958(8) 0.5764(4) 0.3522(2) 0.0310(13) Uani 1 1 d . . . . .
H22 H 0.528147 0.608713 0.326085 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6171(7) 0.4504(4) 0.3167(2) 0.0307(13) Uani 1 1 d . . . . .
H24 H 0.647726 0.482808 0.290444 0.037 Uiso 1 1 calc R U . . .
C41 C 0.4209(9) 0.1417(4) 0.4264(2) 0.0352(14) Uani 1 1 d . . . . .
C11 C -0.1507(7) 0.5892(4) 0.6945(2) 0.0298(12) Uani 1 1 d . . . . .
H11 H -0.171260 0.648022 0.692576 0.036 Uiso 1 1 calc R U . . .
C34 C 0.1687(8) 0.0087(4) 0.6717(2) 0.0320(13) Uani 1 1 d . . . . .
C8 C -0.1688(8) 0.4584(4) 0.7359(2) 0.0303(13) Uani 1 1 d . . . . .
C25 C 0.6558(8) 0.3677(4) 0.3177(2) 0.0349(14) Uani 1 1 d . . . . .
H25 H 0.711935 0.342479 0.292241 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0128(8) 0.0371(4) 0.6502(2) 0.0335(13) Uani 1 1 d . . . . .
H33 H -0.066157 -0.002739 0.635881 0.040 Uiso 1 1 calc R U . . .
C5 C -0.1049(9) 0.2849(4) 0.7440(2) 0.0380(15) Uani 1 1 d . . . . .
H5 H -0.082391 0.226363 0.747389 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6356(10) 0.0334(4) 0.4482(2) 0.0430(16) Uani 1 1 d . . . . .
C45 C 0.7067(9) 0.1815(4) 0.4608(2) 0.0351(14) Uani 1 1 d . . . . .
C39 C 0.3777(8) 0.2162(4) 0.7090(2) 0.0370(14) Uani 1 1 d . . . . .
H39A H 0.461952 0.187545 0.730537 0.055 Uiso 1 1 calc R U . . .
H39B H 0.316311 0.260479 0.725638 0.055 Uiso 1 1 calc R U . . .
H39C H 0.441696 0.241253 0.683468 0.055 Uiso 1 1 calc R U . . .
C44 C 0.7499(10) 0.0961(5) 0.4640(2) 0.0430(16) Uani 1 1 d . . . . .
H44 H 0.862086 0.080519 0.477644 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2142(9) -0.0839(4) 0.6737(3) 0.0402(15) Uani 1 1 d . . . . .
H38A H 0.243836 -0.103317 0.642571 0.060 Uiso 1 1 calc R U . . .
H38B H 0.112356 -0.115692 0.684188 0.060 Uiso 1 1 calc R U . . .
H38C H 0.316018 -0.092673 0.695500 0.060 Uiso 1 1 calc R U . . .
C46 C 0.2344(9) 0.1633(5) 0.4084(2) 0.0428(16) Uani 1 1 d . . . . .
H46A H 0.149729 0.147353 0.431682 0.064 Uiso 1 1 calc R U . . .
H46B H 0.207208 0.132509 0.379359 0.064 Uiso 1 1 calc R U . . .
H46C H 0.225981 0.223867 0.402439 0.064 Uiso 1 1 calc R U . . .
C42 C 0.4705(11) 0.0579(4) 0.4299(2) 0.0451(17) Uani 1 1 d . . . . .
H42 H 0.388587 0.015901 0.419487 0.054 Uiso 1 1 calc R U . . .
C7 C -0.2181(10) 0.4121(4) 0.7758(2) 0.0411(16) Uani 1 1 d . . . . .
H7 H -0.271889 0.440984 0.800403 0.049 Uiso 1 1 calc R U . . .
C37 C -0.2084(9) 0.1485(4) 0.6261(3) 0.0472(18) Uani 1 1 d . . . . .
H37A H -0.246669 0.201300 0.640118 0.071 Uiso 1 1 calc R U . . .
H37B H -0.297021 0.104733 0.631063 0.071 Uiso 1 1 calc R U . . .
H37C H -0.195612 0.156589 0.592636 0.071 Uiso 1 1 calc R U . . .
B1 B 0.0399(8) 0.2779(5) 0.6656(2) 0.0281(14) Uani 1 1 d . . . . .
C6 C -0.1904(11) 0.3279(5) 0.7795(2) 0.0489(19) Uani 1 1 d . . . . .
H6 H -0.228568 0.298170 0.805972 0.059 Uiso 1 1 calc R U . . .
B2 B 0.4848(8) 0.3002(4) 0.4367(2) 0.0271(13) Uani 1 1 d . . . . .
C48 C 0.8335(9) 0.2480(5) 0.4782(3) 0.053(2) Uani 1 1 d . . . . .
H48A H 0.857396 0.286887 0.452765 0.080 Uiso 1 1 calc R U . . .
H48B H 0.944600 0.221616 0.489502 0.080 Uiso 1 1 calc R U . . .
H48C H 0.781618 0.279009 0.503727 0.080 Uiso 1 1 calc R U . . .
C47 C 0.6840(14) -0.0587(5) 0.4508(3) 0.062(2) Uani 1 1 d . . . . .
H47A H 0.692645 -0.081229 0.419244 0.093 Uiso 1 1 calc R U . . .
H47B H 0.592535 -0.089455 0.466967 0.093 Uiso 1 1 calc R U . . .
H47C H 0.798283 -0.065198 0.468004 0.093 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
C12 H12 0.9500 . ?
C12 C13 1.381(8) . ?
C12 C11 1.409(8) . ?
C27 C28 1.415(8) . ?
C27 C26 1.398(8) . ?
C27 B2 1.535(8) . ?
C19 C28 1.449(8) . ?
C19 C18 1.486(8) . ?
C19 C20 1.374(8) . ?
C16 C1 1.415(8) . ?
C16 C17 1.419(7) . ?
C16 C15 1.411(7) . ?
C40 C41 1.400(8) . ?
C40 C45 1.408(9) . ?
C40 B2 1.575(9) . ?
C3 C14 1.423(8) . ?
C3 C2 1.397(7) . ?
C3 B1 1.546(9) . ?
C28 C23 1.436(8) . ?
C14 C13 1.492(7) . ?
C14 C15 1.387(8) . ?
C9 C13 1.440(8) . ?
C9 C4 1.423(8) . ?
C9 C8 1.433(8) . ?
C23 C22 1.400(9) . ?
C23 C24 1.411(8) . ?
C29 C18 1.444(8) . ?
C29 C30 1.390(8) . ?
C29 B2 1.541(8) . ?
C1 C2 1.401(8) . ?
C1 C30 1.401(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(8) . ?
C35 C34 1.392(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(8) . ?
C4 C5 1.400(8) . ?
C4 B1 1.536(9) . ?
C36 C31 1.394(8) . ?
C36 C39 1.500(8) . ?
C2 H2 0.9500 . ?
C15 H15 0.9500 . ?
C31 C32 1.414(8) . ?
C31 B1 1.563(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(9) . ?
C10 C8 1.401(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(9) . ?
C32 C33 1.396(9) . ?
C32 C37 1.505(9) . ?
C30 H30 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.401(8) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.346(9) . ?
C41 C46 1.518(9) . ?
C41 C42 1.387(10) . ?
C11 H11 0.9500 . ?
C34 C33 1.381(9) . ?
C34 C38 1.513(8) . ?
C8 C7 1.424(9) . ?
C25 H25 0.9500 . ?
C33 H33 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.408(9) . ?
C43 C44 1.382(11) . ?
C43 C42 1.387(11) . ?
C43 C47 1.511(10) . ?
C45 C44 1.399(9) . ?
C45 C48 1.497(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C44 H44 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C42 H42 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.360(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C6 H6 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C13 C12 H12 118.9 . . ?
C13 C12 C11 122.3(6) . . ?
C11 C12 H12 118.9 . . ?
C28 C27 B2 120.0(5) . . ?
C26 C27 C28 118.2(5) . . ?
C26 C27 B2 121.7(6) . . ?
C28 C19 C18 120.7(5) . . ?
C20 C19 C28 118.7(5) . . ?
C20 C19 C18 120.6(5) . . ?
C1 C16 C17 118.8(5) . . ?
C15 C16 C1 119.1(5) . . ?
C15 C16 C17 122.0(5) . . ?
C41 C40 C45 118.8(6) . . ?
C41 C40 B2 120.1(5) . . ?
C45 C40 B2 121.0(5) . . ?
C14 C3 B1 122.2(5) . . ?
C2 C3 C14 118.7(5) . . ?
C2 C3 B1 119.1(5) . . ?
C27 C28 C19 122.6(5) . . ?
C27 C28 C23 119.8(5) . . ?
C23 C28 C19 117.6(5) . . ?
C3 C14 C13 119.5(5) . . ?
C15 C14 C3 119.0(5) . . ?
C15 C14 C13 121.5(5) . . ?
C4 C9 C13 122.5(5) . . ?
C4 C9 C8 119.7(5) . . ?
C8 C9 C13 117.8(5) . . ?
C22 C23 C28 120.7(5) . . ?
C22 C23 C24 120.9(5) . . ?
C24 C23 C28 118.4(6) . . ?
C18 C29 B2 121.4(5) . . ?
C30 C29 C18 118.5(5) . . ?
C30 C29 B2 120.0(5) . . ?
C12 C13 C14 120.9(5) . . ?
C12 C13 C9 118.8(5) . . ?
C9 C13 C14 120.3(5) . . ?
C2 C1 C16 118.4(5) . . ?
C2 C1 C30 122.8(5) . . ?
C30 C1 C16 118.8(5) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.3(5) . . ?
C18 C17 H17 118.9 . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.3(6) . . ?
C29 C18 C19 118.9(5) . . ?
C17 C18 C19 122.2(5) . . ?
C17 C18 C29 118.9(5) . . ?
C19 C20 H20 118.5 . . ?
C19 C20 C21 123.0(6) . . ?
C21 C20 H20 118.5 . . ?
C9 C4 B1 120.6(5) . . ?
C5 C4 C9 118.8(5) . . ?
C5 C4 B1 120.5(6) . . ?
C35 C36 C31 120.6(5) . . ?
C35 C36 C39 119.5(5) . . ?
C31 C36 C39 119.9(5) . . ?
C3 C2 C1 122.6(5) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 122.1(5) . . ?
C14 C15 H15 119.0 . . ?
C36 C31 C32 118.5(5) . . ?
C36 C31 B1 121.4(5) . . ?
C32 C31 B1 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C8 120.2(6) . . ?
C8 C10 H10 119.9 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
C31 C32 C37 121.0(6) . . ?
C33 C32 C31 119.2(6) . . ?
C33 C32 C37 119.8(6) . . ?
C29 C30 C1 122.7(5) . . ?
C29 C30 H30 118.7 . . ?
C1 C30 H30 118.7 . . ?
C27 C26 H26 119.1 . . ?
C27 C26 C25 121.7(6) . . ?
C25 C26 H26 119.1 . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.7(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.7(6) . . ?
C25 C24 H24 119.1 . . ?
C40 C41 C46 120.9(6) . . ?
C42 C41 C40 120.0(6) . . ?
C42 C41 C46 119.0(6) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C35 C34 C38 120.7(6) . . ?
C33 C34 C35 117.8(6) . . ?
C33 C34 C38 121.5(6) . . ?
C10 C8 C9 121.0(6) . . ?
C10 C8 C7 120.7(5) . . ?
C7 C8 C9 118.3(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25 120.0 . . ?
C32 C33 H33 118.8 . . ?
C34 C33 C32 122.5(6) . . ?
C34 C33 H33 118.8 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(6) . . ?
C6 C5 H5 119.2 . . ?
C44 C43 C42 117.3(6) . . ?
C44 C43 C47 122.4(8) . . ?
C42 C43 C47 120.2(7) . . ?
C40 C45 C48 119.6(6) . . ?
C44 C45 C40 119.0(6) . . ?
C44 C45 C48 121.3(6) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C44 C45 122.6(7) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(7) . . ?
C43 C42 H42 118.9 . . ?
C8 C7 H7 119.1 . . ?
C6 C7 C8 121.9(6) . . ?
C6 C7 H7 119.1 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 B1 C31 121.5(5) . . ?
C4 B1 C3 115.0(6) . . ?
C4 B1 C31 123.6(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(6) . . ?
C7 C6 H6 120.2 . . ?
C27 B2 C40 122.4(5) . . ?
C27 B2 C29 116.0(5) . . ?
C29 B2 C40 121.6(5) . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 C28 C23 C22 -177.5(5) . . . . ?
C27 C28 C23 C24 2.3(7) . . . . ?
C27 C26 C25 C24 0.8(9) . . . . ?
C19 C28 C23 C22 1.3(7) . . . . ?
C19 C28 C23 C24 -179.0(5) . . . . ?
C19 C20 C21 C22 0.8(8) . . . . ?
C16 C1 C2 C3 -2.5(8) . . . . ?
C16 C1 C30 C29 1.0(8) . . . . ?
C16 C17 C18 C19 -178.7(5) . . . . ?
C16 C17 C18 C29 0.9(8) . . . . ?
C40 C41 C42 C43 0.1(10) . . . . ?
C40 C45 C44 C43 1.3(10) . . . . ?
C3 C14 C13 C12 178.3(5) . . . . ?
C3 C14 C13 C9 -1.4(7) . . . . ?
C3 C14 C15 C16 -2.3(8) . . . . ?
C28 C27 C26 C25 0.6(9) . . . . ?
C28 C27 B2 C40 -176.9(5) . . . . ?
C28 C27 B2 C29 4.8(8) . . . . ?
C28 C19 C18 C29 4.9(7) . . . . ?
C28 C19 C18 C17 -175.5(5) . . . . ?
C28 C19 C20 C21 0.5(8) . . . . ?
C28 C23 C22 C21 0.0(8) . . . . ?
C28 C23 C24 C25 -0.9(8) . . . . ?
C14 C3 C2 C1 0.3(8) . . . . ?
C14 C3 B1 C4 1.1(8) . . . . ?
C14 C3 B1 C31 -178.6(5) . . . . ?
C9 C4 C5 C6 1.4(10) . . . . ?
C9 C4 B1 C3 -2.3(8) . . . . ?
C9 C4 B1 C31 177.4(5) . . . . ?
C9 C8 C7 C6 -1.8(11) . . . . ?
C23 C24 C25 C26 -0.7(9) . . . . ?
C13 C12 C11 C10 -0.2(9) . . . . ?
C13 C14 C15 C16 177.1(5) . . . . ?
C13 C9 C4 C5 -179.3(5) . . . . ?
C13 C9 C4 B1 1.8(8) . . . . ?
C13 C9 C8 C10 -1.4(8) . . . . ?
C13 C9 C8 C7 179.5(6) . . . . ?
C1 C16 C17 C18 -1.4(8) . . . . ?
C1 C16 C15 C14 0.1(8) . . . . ?
C17 C16 C1 C2 179.2(5) . . . . ?
C17 C16 C1 C30 0.4(7) . . . . ?
C17 C16 C15 C14 -176.7(5) . . . . ?
C35 C36 C31 C32 -1.8(8) . . . . ?
C35 C36 C31 B1 -179.0(5) . . . . ?
C35 C34 C33 C32 -1.6(9) . . . . ?
C18 C19 C28 C27 -3.9(8) . . . . ?
C18 C19 C28 C23 177.3(5) . . . . ?
C18 C19 C20 C21 -178.3(5) . . . . ?
C18 C29 C30 C1 -1.5(8) . . . . ?
C18 C29 B2 C27 -3.7(8) . . . . ?
C18 C29 B2 C40 177.9(5) . . . . ?
C20 C19 C28 C27 177.2(5) . . . . ?
C20 C19 C28 C23 -1.5(7) . . . . ?
C20 C19 C18 C29 -176.3(5) . . . . ?
C20 C19 C18 C17 3.3(8) . . . . ?
C20 C21 C22 C23 -1.1(8) . . . . ?
C4 C9 C13 C12 -179.5(5) . . . . ?
C4 C9 C13 C14 0.1(8) . . . . ?
C4 C9 C8 C10 -179.9(5) . . . . ?
C4 C9 C8 C7 1.0(8) . . . . ?
C4 C5 C6 C7 -2.1(12) . . . . ?
C36 C35 C34 C33 0.0(9) . . . . ?
C36 C35 C34 C38 179.5(6) . . . . ?
C36 C31 C32 C33 0.2(8) . . . . ?
C36 C31 C32 C37 179.4(6) . . . . ?
C36 C31 B1 C3 91.3(7) . . . . ?
C36 C31 B1 C4 -88.4(7) . . . . ?
C2 C3 C14 C13 -177.4(5) . . . . ?
C2 C3 C14 C15 2.1(7) . . . . ?
C2 C3 B1 C4 179.1(5) . . . . ?
C2 C3 B1 C31 -0.5(8) . . . . ?
C2 C1 C30 C29 -177.7(5) . . . . ?
C15 C16 C1 C2 2.3(7) . . . . ?
C15 C16 C1 C30 -176.5(5) . . . . ?
C15 C16 C17 C18 175.4(5) . . . . ?
C15 C14 C13 C12 -1.2(8) . . . . ?
C15 C14 C13 C9 179.2(5) . . . . ?
C31 C32 C33 C34 1.5(9) . . . . ?
C10 C8 C7 C6 179.1(7) . . . . ?
C32 C31 B1 C3 -85.9(7) . . . . ?
C32 C31 B1 C4 94.4(7) . . . . ?
C30 C29 C18 C19 -179.9(5) . . . . ?
C30 C29 C18 C17 0.5(7) . . . . ?
C30 C29 B2 C27 175.2(5) . . . . ?
C30 C29 B2 C40 -3.2(8) . . . . ?
C30 C1 C2 C3 176.2(5) . . . . ?
C26 C27 C28 C19 179.2(5) . . . . ?
C26 C27 C28 C23 -2.1(8) . . . . ?
C26 C27 B2 C40 2.8(8) . . . . ?
C26 C27 B2 C29 -175.5(5) . . . . ?
C22 C23 C24 C25 178.9(6) . . . . ?
C24 C23 C22 C21 -179.7(5) . . . . ?
C41 C40 C45 C44 0.4(9) . . . . ?
C41 C40 C45 C48 -178.5(6) . . . . ?
C41 C40 B2 C27 -93.0(7) . . . . ?
C41 C40 B2 C29 85.2(7) . . . . ?
C11 C12 C13 C14 179.1(5) . . . . ?
C11 C12 C13 C9 -1.3(8) . . . . ?
C11 C10 C8 C9 0.0(9) . . . . ?
C11 C10 C8 C7 179.0(6) . . . . ?
C34 C35 C36 C31 1.7(9) . . . . ?
C34 C35 C36 C39 -176.9(6) . . . . ?
C8 C9 C13 C12 2.0(7) . . . . ?
C8 C9 C13 C14 -178.3(5) . . . . ?
C8 C9 C4 C5 -0.9(8) . . . . ?
C8 C9 C4 B1 -179.8(5) . . . . ?
C8 C10 C11 C12 0.9(9) . . . . ?
C8 C7 C6 C5 2.3(12) . . . . ?
C5 C4 B1 C3 178.8(6) . . . . ?
C5 C4 B1 C31 -1.6(9) . . . . ?
C45 C40 C41 C46 175.8(6) . . . . ?
C45 C40 C41 C42 -1.0(9) . . . . ?
C45 C40 B2 C27 86.8(7) . . . . ?
C45 C40 B2 C29 -94.9(7) . . . . ?
C39 C36 C31 C32 176.8(5) . . . . ?
C39 C36 C31 B1 -0.4(8) . . . . ?
C44 C43 C42 C41 1.5(10) . . . . ?
C38 C34 C33 C32 178.9(6) . . . . ?
C46 C41 C42 C43 -176.9(6) . . . . ?
C42 C43 C44 C45 -2.2(10) . . . . ?
C37 C32 C33 C34 -177.7(6) . . . . ?
B1 C3 C14 C13 0.7(8) . . . . ?
B1 C3 C14 C15 -179.8(5) . . . . ?
B1 C3 C2 C1 -177.8(5) . . . . ?
B1 C4 C5 C6 -179.7(7) . . . . ?
B1 C31 C32 C33 177.5(5) . . . . ?
B1 C31 C32 C37 -3.3(9) . . . . ?
B2 C27 C28 C19 -1.1(8) . . . . ?
B2 C27 C28 C23 177.5(5) . . . . ?
B2 C27 C26 C25 -179.1(6) . . . . ?
B2 C40 C41 C46 -4.3(9) . . . . ?
B2 C40 C41 C42 178.8(6) . . . . ?
B2 C40 C45 C44 -179.4(6) . . . . ?
B2 C40 C45 C48 1.6(9) . . . . ?
B2 C29 C18 C19 -1.0(7) . . . . ?
B2 C29 C18 C17 179.4(5) . . . . ?
B2 C29 C30 C1 179.6(5) . . . . ?
C48 C45 C44 C43 -179.9(7) . . . . ?
C47 C43 C44 C45 178.8(7) . . . . ?
C47 C43 C42 C41 -179.4(6) . . . . ?

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

data_g8_25153_fin_
_database_code_depnum_ccdc_archive 'CCDC 2499455'
loop_
_audit_author_name
_audit_author_address
'Heechan Kim'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2025-10-31 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_audit_creation_date             2025-07-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Ge2'
_chemical_formula_sum            'C34 H28 Ge2'
_chemical_formula_weight         581.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
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                   24.7535(9)
_cell_length_b                   8.3982(4)
_cell_length_c                   28.0894(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.295(2)
_cell_angle_gamma                90
_cell_volume                     5762.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    2.106
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1125 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.8619.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            118125
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_min         2.394
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7679
_reflns_number_total             8793
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         8793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+4.9247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C21(H21), C16(H16), C12(H12), C11(H11), C18(H18), C8(H8), C10(H10),
 C7(H7), C6(H6), C30(H30), C26(H26), C32(H32), C31(H31), C28(H28), C27(H27)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.67365(2) 0.68127(2) 0.71354(2) 0.01545(5) Uani 1 1 d . . . . .
Ge2 Ge 0.43515(2) -0.09659(2) 0.62987(2) 0.01877(5) Uani 1 1 d . . . . .
C15 C 0.62031(6) 0.51135(17) 0.70597(5) 0.0149(3) Uani 1 1 d . . . . .
C24 C 0.61245(6) 0.41565(17) 0.74657(5) 0.0136(3) Uani 1 1 d . . . . .
C23 C 0.57847(6) 0.28379(18) 0.73785(5) 0.0150(3) Uani 1 1 d . . . . .
H23 H 0.575338 0.213495 0.763765 0.018 Uiso 1 1 calc R U . . .
C13 C 0.63976(6) 0.44818(17) 0.79727(5) 0.0144(3) Uani 1 1 d . . . . .
C5 C 0.71277(6) 0.64027(18) 0.77765(5) 0.0162(3) Uani 1 1 d . . . . .
C21 C 0.51264(6) 0.11811(18) 0.68277(5) 0.0159(3) Uani 1 1 d . . . . .
H21 H 0.509395 0.047697 0.708631 0.019 Uiso 1 1 calc R U . . .
C14 C 0.68874(6) 0.54328(17) 0.81048(5) 0.0144(3) Uani 1 1 d . . . . .
C17 C 0.55380(6) 0.34999(18) 0.65236(5) 0.0147(3) Uani 1 1 d . . . . .
C16 C 0.59160(6) 0.47783(17) 0.66089(5) 0.0158(3) Uani 1 1 d . . . . .
H16 H 0.597339 0.542822 0.634476 0.019 Uiso 1 1 calc R U . . .
C22 C 0.54839(6) 0.25047(17) 0.69177(5) 0.0140(3) Uani 1 1 d . . . . .
C9 C 0.71461(6) 0.54307(18) 0.85999(5) 0.0166(3) Uani 1 1 d . . . . .
C12 C 0.61715(6) 0.37925(19) 0.83420(5) 0.0186(3) Uani 1 1 d . . . . .
H12 H 0.583164 0.325233 0.826258 0.022 Uiso 1 1 calc R U . . .
C20 C 0.48245(6) 0.08738(18) 0.63814(5) 0.0163(3) Uani 1 1 d . . . . .
C19 C 0.48770(6) 0.18807(18) 0.59791(5) 0.0164(3) Uani 1 1 d . . . . .
C11 C 0.64194(7) 0.3850(2) 0.88305(6) 0.0207(3) Uani 1 1 d . . . . .
H11 H 0.624790 0.335534 0.907116 0.025 Uiso 1 1 calc R U . . .
C18 C 0.52362(6) 0.31573(18) 0.60618(5) 0.0166(3) Uani 1 1 d . . . . .
H18 H 0.528153 0.382766 0.579874 0.020 Uiso 1 1 calc R U . . .
C8 C 0.76471(7) 0.6267(2) 0.87399(6) 0.0215(3) Uani 1 1 d . . . . .
H8 H 0.782266 0.622984 0.906645 0.026 Uiso 1 1 calc R U . . .
C10 C 0.69070(7) 0.46205(19) 0.89554(5) 0.0196(3) Uani 1 1 d . . . . .
H10 H 0.708595 0.461285 0.928108 0.024 Uiso 1 1 calc R U . . .
C1 C 0.63674(8) 0.8866(2) 0.71198(7) 0.0273(4) Uani 1 1 d . . . . .
H1A H 0.609847 0.884400 0.734037 0.041 Uiso 1 1 calc R U . . .
H1B H 0.618057 0.908199 0.679132 0.041 Uiso 1 1 calc R U . . .
H1C H 0.663740 0.970365 0.721995 0.041 Uiso 1 1 calc R U . . .
C33 C 0.45925(6) 0.1567(2) 0.54734(6) 0.0196(3) Uani 1 1 d . . . . .
C7 C 0.78775(7) 0.7117(2) 0.84138(6) 0.0251(3) Uani 1 1 d . . . . .
H7 H 0.821708 0.764452 0.850963 0.030 Uiso 1 1 calc R U . . .
C6 C 0.76095(6) 0.7211(2) 0.79315(6) 0.0216(3) Uani 1 1 d . . . . .
H6 H 0.776447 0.784555 0.770821 0.026 Uiso 1 1 calc R U . . .
C34 C 0.43587(6) 0.0044(2) 0.53037(6) 0.0216(3) Uani 1 1 d . . . . .
C2 C 0.72105(8) 0.6694(2) 0.66523(7) 0.0286(4) Uani 1 1 d . . . . .
H2A H 0.752818 0.738847 0.674556 0.043 Uiso 1 1 calc R U . . .
H2B H 0.700894 0.704023 0.634024 0.043 Uiso 1 1 calc R U . . .
H2C H 0.733447 0.559409 0.662636 0.043 Uiso 1 1 calc R U . . .
C25 C 0.42646(6) -0.1253(2) 0.56099(6) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.36414(7) -0.0536(2) 0.64815(6) 0.0254(3) Uani 1 1 d . . . . .
H3A H 0.369138 -0.017374 0.681745 0.038 Uiso 1 1 calc R U . . .
H3B H 0.342070 -0.150989 0.644788 0.038 Uiso 1 1 calc R U . . .
H3C H 0.345413 0.029404 0.627137 0.038 Uiso 1 1 calc R U . . .
C30 C 0.42346(7) 0.1098(3) 0.44691(6) 0.0323(4) Uani 1 1 d . . . . .
H30 H 0.413823 0.093230 0.413151 0.039 Uiso 1 1 calc R U . . .
C26 C 0.40460(8) -0.2667(3) 0.54114(8) 0.0344(4) Uani 1 1 d . . . . .
H26 H 0.399206 -0.352344 0.561947 0.041 Uiso 1 1 calc R U . . .
C32 C 0.45851(7) 0.2777(2) 0.51373(6) 0.0269(4) Uani 1 1 d . . . . .
H32 H 0.470081 0.380923 0.524827 0.032 Uiso 1 1 calc R U . . .
C29 C 0.41906(6) -0.0162(2) 0.47926(6) 0.0271(4) Uani 1 1 d . . . . .
C31 C 0.44149(8) 0.2550(3) 0.46405(6) 0.0330(4) Uani 1 1 d . . . . .
H31 H 0.442570 0.341291 0.442361 0.040 Uiso 1 1 calc R U . . .
C28 C 0.39668(7) -0.1641(3) 0.46114(7) 0.0349(5) Uani 1 1 d . . . . .
H28 H 0.386013 -0.177375 0.427345 0.042 Uiso 1 1 calc R U . . .
C27 C 0.39022(8) -0.2869(3) 0.49112(8) 0.0403(5) Uani 1 1 d . . . . .
H27 H 0.376038 -0.385848 0.478327 0.048 Uiso 1 1 calc R U . . .
C4 C 0.47040(8) -0.2748(2) 0.66644(9) 0.0384(5) Uani 1 1 d . . . . .
H4A H 0.509457 -0.275573 0.664049 0.058 Uiso 1 1 calc R U . . .
H4B H 0.453552 -0.374499 0.653385 0.058 Uiso 1 1 calc R U . . .
H4C H 0.465976 -0.264207 0.700339 0.058 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 C15 1.9325(15) . ?
Ge1 C5 1.9329(15) . ?
Ge1 C1 1.9485(17) . ?
Ge1 C2 1.9344(18) . ?
Ge2 C20 1.9298(15) . ?
Ge2 C25 1.9271(17) . ?
Ge2 C3 1.9429(17) . ?
Ge2 C4 1.940(2) . ?
C15 C24 1.434(2) . ?
C15 C16 1.3773(19) . ?
C24 C23 1.388(2) . ?
C24 C13 1.4996(19) . ?
C23 H23 0.9500 . ?
C23 C22 1.4133(19) . ?
C13 C14 1.4493(19) . ?
C13 C12 1.383(2) . ?
C5 C14 1.430(2) . ?
C5 C6 1.380(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.418(2) . ?
C21 C20 1.376(2) . ?
C14 C9 1.434(2) . ?
C17 C16 1.419(2) . ?
C17 C22 1.411(2) . ?
C17 C18 1.418(2) . ?
C16 H16 0.9500 . ?
C9 C8 1.424(2) . ?
C9 C10 1.415(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.411(2) . ?
C20 C19 1.434(2) . ?
C19 C18 1.388(2) . ?
C19 C33 1.503(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.364(2) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.357(2) . ?
C10 H10 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C33 C34 1.452(2) . ?
C33 C32 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.411(2) . ?
C6 H6 0.9500 . ?
C34 C25 1.430(3) . ?
C34 C29 1.439(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C25 C26 1.384(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C29 1.411(3) . ?
C30 C31 1.359(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.403(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.404(2) . ?
C29 C28 1.420(3) . ?
C31 H31 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.357(3) . ?
C27 H27 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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
C15 Ge1 C5 101.63(6) . . ?
C15 Ge1 C1 109.96(7) . . ?
C15 Ge1 C2 111.47(7) . . ?
C5 Ge1 C1 109.94(7) . . ?
C5 Ge1 C2 112.03(8) . . ?
C2 Ge1 C1 111.42(8) . . ?
C20 Ge2 C3 112.11(7) . . ?
C20 Ge2 C4 109.97(7) . . ?
C25 Ge2 C20 100.84(7) . . ?
C25 Ge2 C3 109.24(7) . . ?
C25 Ge2 C4 113.75(9) . . ?
C4 Ge2 C3 110.62(9) . . ?
C24 C15 Ge1 120.29(10) . . ?
C16 C15 Ge1 119.60(11) . . ?
C16 C15 C24 120.04(13) . . ?
C15 C24 C13 123.71(13) . . ?
C23 C24 C15 117.58(13) . . ?
C23 C24 C13 118.70(13) . . ?
C24 C23 H23 118.9 . . ?
C24 C23 C22 122.28(13) . . ?
C22 C23 H23 118.9 . . ?
C14 C13 C24 125.01(13) . . ?
C12 C13 C24 117.46(13) . . ?
C12 C13 C14 117.51(13) . . ?
C14 C5 Ge1 120.29(10) . . ?
C6 C5 Ge1 118.93(12) . . ?
C6 C5 C14 120.32(14) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.73(14) . . ?
C5 C14 C13 124.52(13) . . ?
C5 C14 C9 117.33(13) . . ?
C9 C14 C13 118.15(13) . . ?
C22 C17 C16 117.35(13) . . ?
C22 C17 C18 119.66(14) . . ?
C18 C17 C16 122.94(14) . . ?
C15 C16 C17 122.56(14) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C23 C22 C21 122.67(13) . . ?
C17 C22 C23 119.92(13) . . ?
C17 C22 C21 117.41(13) . . ?
C8 C9 C14 119.98(14) . . ?
C10 C9 C14 120.86(14) . . ?
C10 C9 C8 119.16(14) . . ?
C13 C12 H12 118.3 . . ?
C13 C12 C11 123.38(14) . . ?
C11 C12 H12 118.3 . . ?
C21 C20 Ge2 119.30(12) . . ?
C21 C20 C19 120.15(14) . . ?
C19 C20 Ge2 120.51(11) . . ?
C20 C19 C33 123.57(14) . . ?
C18 C19 C20 117.42(13) . . ?
C18 C19 C33 118.90(14) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.61(15) . . ?
C10 C11 H11 120.2 . . ?
C17 C18 H18 118.7 . . ?
C19 C18 C17 122.58(14) . . ?
C19 C18 H18 118.7 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 121.00(15) . . ?
C7 C8 H8 119.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.02(14) . . ?
C11 C10 H10 120.0 . . ?
Ge1 C1 H1A 109.5 . . ?
Ge1 C1 H1B 109.5 . . ?
Ge1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C34 C33 C19 124.44(15) . . ?
C32 C33 C19 117.90(15) . . ?
C32 C33 C34 117.50(15) . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.59(15) . . ?
C6 C7 H7 120.2 . . ?
C5 C6 C7 121.58(15) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C25 C34 C33 124.64(14) . . ?
C25 C34 C29 117.36(15) . . ?
C29 C34 C33 117.96(17) . . ?
Ge1 C2 H2A 109.5 . . ?
Ge1 C2 H2B 109.5 . . ?
Ge1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C34 C25 Ge2 120.41(12) . . ?
C26 C25 Ge2 118.99(15) . . ?
C26 C25 C34 120.13(17) . . ?
Ge2 C3 H3A 109.5 . . ?
Ge2 C3 H3B 109.5 . . ?
Ge2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 120.00(16) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(2) . . ?
C27 C26 H26 119.1 . . ?
C33 C32 H32 118.4 . . ?
C33 C32 C31 123.14(18) . . ?
C31 C32 H32 118.4 . . ?
C30 C29 C34 120.82(17) . . ?
C30 C29 C28 119.45(17) . . ?
C28 C29 C34 119.72(19) . . ?
C30 C31 C32 120.15(19) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C29 C28 H28 119.3 . . ?
C27 C28 C29 121.35(18) . . ?
C27 C28 H28 119.3 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.56(18) . . ?
C28 C27 H27 120.2 . . ?
Ge2 C4 H4A 109.5 . . ?
Ge2 C4 H4B 109.5 . . ?
Ge2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C15 C24 C23 -172.43(11) . . . . ?
Ge1 C15 C24 C13 6.12(19) . . . . ?
Ge1 C15 C16 C17 176.90(11) . . . . ?
Ge1 C5 C14 C13 10.9(2) . . . . ?
Ge1 C5 C14 C9 -167.97(11) . . . . ?
Ge1 C5 C6 C7 171.92(14) . . . . ?
Ge2 C20 C19 C18 -178.22(11) . . . . ?
Ge2 C20 C19 C33 -2.1(2) . . . . ?
Ge2 C25 C26 C27 171.07(16) . . . . ?
C15 C24 C23 C22 -5.6(2) . . . . ?
C15 C24 C13 C14 -20.3(2) . . . . ?
C15 C24 C13 C12 161.20(14) . . . . ?
C24 C15 C16 C17 -0.1(2) . . . . ?
C24 C23 C22 C21 -178.53(14) . . . . ?
C24 C23 C22 C17 2.2(2) . . . . ?
C24 C13 C14 C5 10.7(2) . . . . ?
C24 C13 C14 C9 -170.52(13) . . . . ?
C24 C13 C12 C11 172.67(15) . . . . ?
C23 C24 C13 C14 158.24(14) . . . . ?
C23 C24 C13 C12 -20.3(2) . . . . ?
C13 C24 C23 C22 175.74(13) . . . . ?
C13 C14 C9 C8 176.02(14) . . . . ?
C13 C14 C9 C10 -4.7(2) . . . . ?
C13 C12 C11 C10 0.1(3) . . . . ?
C5 C14 C9 C8 -5.1(2) . . . . ?
C5 C14 C9 C10 174.20(14) . . . . ?
C21 C20 C19 C18 -0.5(2) . . . . ?
C21 C20 C19 C33 175.67(14) . . . . ?
C14 C13 C12 C11 -5.9(2) . . . . ?
C14 C5 C6 C7 -0.3(3) . . . . ?
C14 C9 C8 C7 2.2(2) . . . . ?
C14 C9 C10 C11 -1.1(2) . . . . ?
C16 C15 C24 C23 4.6(2) . . . . ?
C16 C15 C24 C13 -176.85(14) . . . . ?
C16 C17 C22 C23 2.4(2) . . . . ?
C16 C17 C22 C21 -176.97(13) . . . . ?
C16 C17 C18 C19 178.38(14) . . . . ?
C22 C21 C20 Ge2 179.87(11) . . . . ?
C22 C21 C20 C19 2.1(2) . . . . ?
C22 C17 C16 C15 -3.4(2) . . . . ?
C22 C17 C18 C19 1.1(2) . . . . ?
C9 C8 C7 C6 1.8(3) . . . . ?
C12 C13 C14 C5 -170.83(14) . . . . ?
C12 C13 C14 C9 8.0(2) . . . . ?
C12 C11 C10 C9 3.5(2) . . . . ?
C20 C21 C22 C23 178.61(14) . . . . ?
C20 C21 C22 C17 -2.1(2) . . . . ?
C20 C19 C18 C17 -1.1(2) . . . . ?
C20 C19 C33 C34 -17.4(2) . . . . ?
C20 C19 C33 C32 167.20(15) . . . . ?
C19 C33 C34 C25 13.7(2) . . . . ?
C19 C33 C34 C29 -168.69(14) . . . . ?
C19 C33 C32 C31 169.12(16) . . . . ?
C18 C17 C16 C15 179.26(14) . . . . ?
C18 C17 C22 C23 179.84(13) . . . . ?
C18 C17 C22 C21 0.5(2) . . . . ?
C18 C19 C33 C34 158.63(15) . . . . ?
C18 C19 C33 C32 -16.7(2) . . . . ?
C8 C9 C10 C11 178.16(16) . . . . ?
C8 C7 C6 C5 -2.8(3) . . . . ?
C10 C9 C8 C7 -177.11(16) . . . . ?
C33 C19 C18 C17 -177.40(14) . . . . ?
C33 C34 C25 Ge2 8.8(2) . . . . ?
C33 C34 C25 C26 -179.10(16) . . . . ?
C33 C34 C29 C30 -2.2(2) . . . . ?
C33 C34 C29 C28 179.16(15) . . . . ?
C33 C32 C31 C30 1.5(3) . . . . ?
C6 C5 C14 C13 -177.02(15) . . . . ?
C6 C5 C14 C9 4.2(2) . . . . ?
C34 C33 C32 C31 -6.6(3) . . . . ?
C34 C25 C26 C27 -1.1(3) . . . . ?
C34 C29 C28 C27 0.6(3) . . . . ?
C25 C34 C29 C30 175.62(15) . . . . ?
C25 C34 C29 C28 -3.0(2) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C30 C29 C28 C27 -178.02(18) . . . . ?
C32 C33 C34 C25 -170.95(15) . . . . ?
C32 C33 C34 C29 6.7(2) . . . . ?
C29 C34 C25 Ge2 -168.82(11) . . . . ?
C29 C34 C25 C26 3.2(2) . . . . ?
C29 C30 C31 C32 3.4(3) . . . . ?
C29 C28 C27 C26 1.6(3) . . . . ?
C31 C30 C29 C34 -2.9(3) . . . . ?
C31 C30 C29 C28 175.74(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.591 0.500 222.9 32.9 ?
2 0.250 0.666 0.000 222.9 32.9 ?
3 0.750 0.166 0.000 222.9 32.9 ?
4 0.750 -0.091 0.500 222.9 32.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g8_25152_1
_database_code_depnum_ccdc_archive 'CCDC 2499457'
loop_
_audit_author_name
_audit_author_address
'Heechan Kim'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2025-10-31 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_audit_creation_date             2025-07-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H28 Ge2'
_chemical_formula_sum            'C34 H28 Ge2'
_chemical_formula_weight         581.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   9.3674(2)
_cell_length_b                   9.3674(2)
_cell_length_c                   36.3077(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3185.93(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.432
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    1.904
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1041 before and 0.0826 after correction.
The Ratio of minimum to maximum transmission is 0.8467.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            165155
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.672
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4657
_reflns_number_total             4876
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 1752 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.080(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+4.5907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C18(H18), C17(H17), C16(H16), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.79578(4) 0.34145(4) 0.57723(2) 0.02121(10) Uani 1 1 d . . . . .
C8 C 0.6207(4) 0.4745(4) 0.52200(9) 0.0201(6) Uani 1 1 d . . . . .
H8 H 0.690894 0.547475 0.523369 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7561(4) 0.1644(4) 0.60209(9) 0.0204(6) Uani 1 1 d . . . . .
C9 C 0.4980(4) 0.4980(4) 0.500000 0.0192(9) Uani 1 2 d S T P . .
C10 C 0.3911(4) 0.3911(4) 0.500000 0.0191(9) Uani 1 2 d S T P . .
C7 C 0.6425(4) 0.3502(4) 0.54147(9) 0.0192(6) Uani 1 1 d . . . . .
C15 C 0.6482(4) -0.0735(4) 0.60488(10) 0.0233(7) Uani 1 1 d . . . . .
C18 C 0.8357(4) 0.1299(4) 0.63273(10) 0.0245(7) Uani 1 1 d . . . . .
H18 H 0.902018 0.197730 0.642019 0.029 Uiso 1 1 calc R U . . .
C17 C 0.8221(5) -0.0017(4) 0.65064(10) 0.0276(8) Uani 1 1 d . . . . .
H17 H 0.875113 -0.021038 0.672379 0.033 Uiso 1 1 calc R U . . .
C16 C 0.7314(4) -0.1023(5) 0.63642(11) 0.0272(8) Uani 1 1 d . . . . .
H16 H 0.724401 -0.193028 0.647982 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4155(4) 0.2626(4) 0.51968(9) 0.0194(6) Uani 1 1 d . . . . .
H11 H 0.343569 0.191107 0.519565 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4838(4) -0.0200(4) 0.54253(9) 0.0233(7) Uani 1 1 d . . . . .
H12 H 0.429488 -0.004979 0.520781 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5613(4) 0.0939(4) 0.55687(9) 0.0196(6) Uani 1 1 d . . . . .
C13 C 0.4822(5) -0.1563(5) 0.55872(11) 0.0280(8) Uani 1 1 d . . . . .
H13 H 0.426804 -0.230353 0.548008 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6541(4) 0.0644(4) 0.58765(9) 0.0192(6) Uani 1 1 d . . . . .
C14 C 0.5598(5) -0.1825(4) 0.58973(11) 0.0271(8) Uani 1 1 d . . . . .
H14 H 0.554935 -0.273448 0.601245 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5404(4) 0.2374(4) 0.53906(9) 0.0189(6) Uani 1 1 d . . . . .
C1 C 0.9875(5) 0.3365(6) 0.55675(13) 0.0392(10) Uani 1 1 d . . . . .
H1A H 1.055369 0.308208 0.575956 0.059 Uiso 1 1 calc R U . . .
H1B H 1.012832 0.431439 0.547469 0.059 Uiso 1 1 calc R U . . .
H1C H 0.991016 0.267412 0.536506 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7758(6) 0.4989(5) 0.61154(13) 0.0368(10) Uani 1 1 d . . . . .
H2A H 0.678774 0.499502 0.621610 0.055 Uiso 1 1 calc R U . . .
H2B H 0.793959 0.589109 0.598693 0.055 Uiso 1 1 calc R U . . .
H2C H 0.844700 0.487649 0.631650 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C3 1.924(4) . ?
Ge1 C7 1.937(3) . ?
Ge1 C1 1.945(5) . ?
Ge1 C2 1.940(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.417(4) . ?
C8 C7 1.378(5) . ?
C3 C18 1.378(5) . ?
C3 C4 1.437(5) . ?
C9 C10 1.416(8) . ?
C10 C11 1.419(4) . ?
C10 C11 1.419(4) 7_556 ?
C7 C6 1.427(5) . ?
C15 C16 1.411(5) . ?
C15 C4 1.436(5) . ?
C15 C14 1.425(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.400(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.370(6) . ?
C16 H16 0.9500 . ?
C11 H11 0.9500 . ?
C11 C6 1.386(5) . ?
C12 H12 0.9500 . ?
C12 C5 1.391(5) . ?
C12 C13 1.405(5) . ?
C5 C4 1.443(5) . ?
C5 C6 1.505(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.362(5) . ?
C14 H14 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
C3 Ge1 C7 101.97(15) . . ?
C3 Ge1 C1 109.71(19) . . ?
C3 Ge1 C2 109.60(18) . . ?
C7 Ge1 C1 115.42(17) . . ?
C7 Ge1 C2 109.09(18) . . ?
C2 Ge1 C1 110.6(2) . . ?
C9 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.7(3) . . ?
C18 C3 Ge1 118.4(3) . . ?
C18 C3 C4 120.1(3) . . ?
C4 C3 Ge1 121.3(2) . . ?
C8 C9 C8 124.7(5) 7_556 . ?
C10 C9 C8 117.6(2) . 7_556 ?
C10 C9 C8 117.6(2) . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 C11 119.1(2) . 7_556 ?
C11 C10 C11 121.8(5) 7_556 . ?
C8 C7 Ge1 119.3(3) . . ?
C8 C7 C6 119.6(3) . . ?
C6 C7 Ge1 120.4(3) . . ?
C16 C15 C4 120.3(4) . . ?
C16 C15 C14 119.8(4) . . ?
C14 C15 C4 119.9(3) . . ?
C3 C18 H18 118.9 . . ?
C3 C18 C17 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C10 C11 H11 118.8 . . ?
C6 C11 C10 122.4(3) . . ?
C6 C11 H11 118.8 . . ?
C5 C12 H12 118.5 . . ?
C5 C12 C13 123.1(3) . . ?
C13 C12 H12 118.5 . . ?
C12 C5 C4 117.2(3) . . ?
C12 C5 C6 117.2(3) . . ?
C4 C5 C6 125.6(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C3 C4 C5 123.9(3) . . ?
C15 C4 C3 117.0(3) . . ?
C15 C4 C5 119.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C7 C6 C5 123.2(3) . . ?
C11 C6 C7 118.1(3) . . ?
C11 C6 C5 118.7(3) . . ?
Ge1 C1 H1A 109.5 . . ?
Ge1 C1 H1B 109.5 . . ?
Ge1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ge1 C2 H2A 109.5 . . ?
Ge1 C2 H2B 109.5 . . ?
Ge1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 C3 C18 C17 -174.6(3) . . . . ?
Ge1 C3 C4 C15 170.5(3) . . . . ?
Ge1 C3 C4 C5 -8.2(5) . . . . ?
Ge1 C7 C6 C11 165.0(3) . . . . ?
Ge1 C7 C6 C5 -14.3(5) . . . . ?
C8 C9 C10 C11 -4.3(2) . . . . ?
C8 C9 C10 C11 -4.3(2) 7_556 . . 7_556 ?
C8 C9 C10 C11 175.7(2) . . . 7_556 ?
C8 C9 C10 C11 175.7(2) 7_556 . . . ?
C8 C7 C6 C11 -5.9(5) . . . . ?
C8 C7 C6 C5 174.9(3) . . . . ?
C3 C18 C17 C16 2.9(6) . . . . ?
C9 C8 C7 Ge1 -169.3(2) . . . . ?
C9 C8 C7 C6 1.7(5) . . . . ?
C9 C10 C11 C6 0.1(4) . . . . ?
C10 C11 C6 C7 5.0(5) . . . . ?
C10 C11 C6 C5 -175.7(3) . . . . ?
C7 C8 C9 C8 -176.5(4) . . . 7_556 ?
C7 C8 C9 C10 3.5(4) . . . . ?
C18 C3 C4 C15 -4.5(5) . . . . ?
C18 C3 C4 C5 176.8(3) . . . . ?
C18 C17 C16 C15 -2.2(6) . . . . ?
C16 C15 C4 C3 5.1(5) . . . . ?
C16 C15 C4 C5 -176.1(3) . . . . ?
C16 C15 C14 C13 -178.3(4) . . . . ?
C11 C10 C11 C6 -179.9(4) 7_556 . . . ?
C12 C5 C4 C3 170.6(3) . . . . ?
C12 C5 C4 C15 -8.1(5) . . . . ?
C12 C5 C6 C7 -157.9(3) . . . . ?
C12 C5 C6 C11 22.8(5) . . . . ?
C12 C13 C14 C15 -2.9(6) . . . . ?
C5 C12 C13 C14 -0.6(6) . . . . ?
C13 C12 C5 C4 6.2(6) . . . . ?
C13 C12 C5 C6 -173.5(4) . . . . ?
C4 C3 C18 C17 0.5(6) . . . . ?
C4 C15 C16 C17 -1.9(6) . . . . ?
C4 C15 C14 C13 0.7(6) . . . . ?
C4 C5 C6 C7 22.5(5) . . . . ?
C4 C5 C6 C11 -156.8(3) . . . . ?
C14 C15 C16 C17 177.1(4) . . . . ?
C14 C15 C4 C3 -173.9(3) . . . . ?
C14 C15 C4 C5 4.9(5) . . . . ?
C6 C5 C4 C3 -9.8(6) . . . . ?
C6 C5 C4 C15 171.5(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.062 0.062 0.000 241.7 56.5 ?
2 -0.062 -0.062 0.500 241.7 54.8 ?
3 0.438 0.562 0.750 241.7 57.5 ?
4 -0.438 0.438 0.250 241.7 58.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
