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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2217378'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H76 Cl Ge N'
_chemical_formula_weight         979.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.0823(10)
_cell_length_b                   26.4574(17)
_cell_length_c                   14.7964(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.586(3)
_cell_angle_gamma                90
_cell_volume                     5596.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      47.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.963
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72960
_diffrn_reflns_av_unetI/netI     0.0769
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.689
_diffrn_reflns_theta_max         54.448
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10335
_reflns_number_gt                6455
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+7.4189P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00026(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10335
_refine_ls_number_parameters     642
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.2277
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.025
_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 0.61048(4) 0.34613(2) 0.30678(4) 0.0515(2) Uani 1 1 d . U . . .
Cl1 Cl 0.45965(8) 0.33163(4) 0.24087(8) 0.0527(3) Uani 1 1 d . U . . .
N1 N 0.7016(3) 0.30810(16) 0.3324(3) 0.0624(11) Uani 1 1 d . . . . .
C1 C 0.6284(3) 0.41476(16) 0.3535(3) 0.0419(10) Uani 1 1 d . . . . .
C2 C 0.6225(3) 0.45730(16) 0.2940(3) 0.0385(10) Uani 1 1 d . . . . .
C3 C 0.6317(3) 0.50580(16) 0.3314(3) 0.0409(10) Uani 1 1 d . . . . .
C4 C 0.6488(3) 0.51433(16) 0.4285(3) 0.0434(10) Uani 1 1 d . . . . .
H4A H 0.6548 0.5478 0.4530 0.052 Uiso 1 1 calc R U . . .
C5 C 0.6569(3) 0.47320(16) 0.4886(3) 0.0393(10) Uani 1 1 d . . . . .
C6 C 0.6460(3) 0.42370(16) 0.4523(3) 0.0406(10) Uani 1 1 d . . . . .
C7 C 0.6135(3) 0.51624(16) 0.1661(3) 0.0475(11) Uani 1 1 d . . . . .
H7A H 0.6690 0.5236 0.1464 0.057 Uiso 1 1 calc R U . . .
H7B H 0.5569 0.5260 0.1133 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6184(3) 0.54625(16) 0.2551(3) 0.0452(10) Uani 1 1 d . . . . .
C9 C 0.7000(4) 0.5834(2) 0.2804(4) 0.0797(18) Uani 1 1 d . . . . .
H9A H 0.7015 0.6022 0.3379 0.119 Uiso 1 1 calc R U . . .
H9B H 0.7588 0.5648 0.2920 0.119 Uiso 1 1 calc R U . . .
H9C H 0.6922 0.6071 0.2275 0.119 Uiso 1 1 calc R U . . .
C10 C 0.5268(4) 0.5755(2) 0.2429(4) 0.0802(18) Uani 1 1 d . . . . .
H10A H 0.5322 0.5944 0.3014 0.120 Uiso 1 1 calc R U . . .
H10B H 0.5153 0.5990 0.1893 0.120 Uiso 1 1 calc R U . . .
H10C H 0.4747 0.5515 0.2304 0.120 Uiso 1 1 calc R U . . .
C11 C 0.6529(3) 0.41992(16) 0.6161(3) 0.0442(10) Uani 1 1 d . . . . .
H11A H 0.5895 0.4176 0.6221 0.053 Uiso 1 1 calc R U . . .
H11B H 0.6987 0.4086 0.6769 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6735(3) 0.47459(16) 0.5950(3) 0.0421(10) Uani 1 1 d . . . . .
C13 C 0.6066(3) 0.51137(17) 0.6218(3) 0.0469(11) Uani 1 1 d . . . . .
H13A H 0.6198 0.5111 0.6911 0.070 Uiso 1 1 calc R U . . .
H13B H 0.6158 0.5456 0.6010 0.070 Uiso 1 1 calc R U . . .
H13C H 0.5418 0.5008 0.5903 0.070 Uiso 1 1 calc R U . . .
C14 C 0.7741(3) 0.49180(19) 0.6493(3) 0.0508(11) Uani 1 1 d . . . . .
H14A H 0.7832 0.4924 0.7179 0.076 Uiso 1 1 calc R U . . .
H14B H 0.8188 0.4682 0.6365 0.076 Uiso 1 1 calc R U . . .
H14C H 0.7844 0.5257 0.6281 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6100(3) 0.45848(16) 0.1878(3) 0.0415(10) Uani 1 1 d . . . . .
C16 C 0.6859(3) 0.42984(17) 0.1597(3) 0.0454(11) Uani 1 1 d . . . . .
C17 C 0.7811(3) 0.43550(18) 0.1956(3) 0.0497(11) Uani 1 1 d . . . . .
H17A H 0.8072 0.4585 0.2465 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8404(3) 0.40771(19) 0.1578(4) 0.0550(12) Uani 1 1 d . . . . .
C19 C 0.7988(3) 0.3746(2) 0.0837(4) 0.0582(13) Uani 1 1 d . . . . .
H19A H 0.8377 0.3557 0.0566 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7030(3) 0.3681(2) 0.0476(4) 0.0567(13) Uani 1 1 d . . . . .
H20A H 0.6771 0.3445 -0.0023 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6448(3) 0.39618(18) 0.0846(3) 0.0487(11) Uani 1 1 d . . . . .
C22 C 0.5435(3) 0.39830(16) 0.0623(3) 0.0429(10) Uani 1 1 d . . . . .
C23 C 0.4710(3) 0.37289(17) -0.0045(3) 0.0467(11) Uani 1 1 d . . . . .
H23A H 0.4840 0.3492 -0.0468 0.056 Uiso 1 1 calc R U . . .
C24 C 0.3794(3) 0.38244(17) -0.0086(3) 0.0449(11) Uani 1 1 d . . . . .
H24A H 0.3302 0.3647 -0.0539 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3570(3) 0.41737(17) 0.0520(3) 0.0456(11) Uani 1 1 d . . . . .
C26 C 0.4305(3) 0.44223(17) 0.1180(3) 0.0436(10) Uani 1 1 d . . . . .
H26A H 0.4176 0.4658 0.1606 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5218(3) 0.43333(16) 0.1229(3) 0.0393(10) Uani 1 1 d . . . . .
C28 C 0.2570(3) 0.4271(2) 0.0503(3) 0.0537(12) Uani 1 1 d . . . . .
C29 C 0.2395(4) 0.4848(2) 0.0554(4) 0.0693(15) Uani 1 1 d . . . . .
H29A H 0.2852 0.4990 0.1126 0.104 Uiso 1 1 calc R U . . .
H29B H 0.2460 0.5014 -0.0013 0.104 Uiso 1 1 calc R U . . .
H29C H 0.1762 0.4904 0.0582 0.104 Uiso 1 1 calc R U . . .
C30 C 0.2445(4) 0.4031(2) 0.1393(4) 0.0779(17) Uani 1 1 d . . . . .
H30A H 0.2923 0.4162 0.1961 0.117 Uiso 1 1 calc R U . . .
H30B H 0.1822 0.4113 0.1425 0.117 Uiso 1 1 calc R U . . .
H30C H 0.2509 0.3663 0.1364 0.117 Uiso 1 1 calc R U . . .
C31 C 0.1846(3) 0.4078(3) -0.0388(4) 0.0831(19) Uani 1 1 d . . . . .
H31A H 0.1219 0.4151 -0.0358 0.125 Uiso 1 1 calc R U . . .
H31B H 0.1928 0.4246 -0.0947 0.125 Uiso 1 1 calc R U . . .
H31C H 0.1920 0.3712 -0.0440 0.125 Uiso 1 1 calc R U . . .
C32 C 0.9469(3) 0.4150(2) 0.1951(4) 0.0602(13) Uani 1 1 d . . . . .
C33 C 0.9812(4) 0.4258(3) 0.3026(4) 0.0789(17) Uani 1 1 d . . . . .
H33A H 1.0493 0.4303 0.3242 0.118 Uiso 1 1 calc R U . . .
H33B H 0.9514 0.4567 0.3155 0.118 Uiso 1 1 calc R U . . .
H33C H 0.9649 0.3974 0.3366 0.118 Uiso 1 1 calc R U . . .
C34 C 0.9725(4) 0.4598(2) 0.1420(5) 0.086(2) Uani 1 1 d . . . . .
H34A H 0.9507 0.4531 0.0733 0.129 Uiso 1 1 calc R U . . .
H34B H 0.9426 0.4906 0.1551 0.129 Uiso 1 1 calc R U . . .
H34C H 1.0406 0.4643 0.1638 0.129 Uiso 1 1 calc R U . . .
C35 C 0.9983(4) 0.3677(2) 0.1775(5) 0.0808(18) Uani 1 1 d . . . . .
H35A H 0.9777 0.3600 0.1092 0.121 Uiso 1 1 calc R U . . .
H35B H 1.0659 0.3740 0.1996 0.121 Uiso 1 1 calc R U . . .
H35C H 0.9842 0.3391 0.2127 0.121 Uiso 1 1 calc R U . . .
C36 C 0.6595(3) 0.38549(16) 0.5324(3) 0.0419(10) Uani 1 1 d . . . . .
C37 C 0.7526(3) 0.35596(18) 0.5601(3) 0.0465(11) Uani 1 1 d . . . . .
C38 C 0.8418(3) 0.37355(19) 0.5731(3) 0.0501(11) Uani 1 1 d . . . . .
H38A H 0.8508 0.4079 0.5591 0.060 Uiso 1 1 calc R U . . .
C39 C 0.9192(3) 0.3418(2) 0.6064(3) 0.0570(13) Uani 1 1 d . . . . .
C40 C 0.9019(4) 0.2916(2) 0.6234(4) 0.0656(14) Uani 1 1 d . . . . .
H40A H 0.9534 0.2692 0.6462 0.079 Uiso 1 1 calc R U . . .
C41 C 0.8114(4) 0.2730(2) 0.6080(4) 0.0614(13) Uani 1 1 d . . . . .
H41A H 0.8015 0.2383 0.6185 0.074 Uiso 1 1 calc R U . . .
C42 C 0.7374(3) 0.30570(18) 0.5776(3) 0.0503(11) Uani 1 1 d . . . . .
C43 C 0.6366(3) 0.29702(17) 0.5543(3) 0.0484(11) Uani 1 1 d . . . . .
C44 C 0.5859(4) 0.25491(18) 0.5632(4) 0.0563(12) Uani 1 1 d . . . . .
H44A H 0.6170 0.2247 0.5903 0.068 Uiso 1 1 calc R U . . .
C45 C 0.4890(4) 0.25724(18) 0.5320(3) 0.0540(12) Uani 1 1 d . . . . .
H45A H 0.4548 0.2281 0.5383 0.065 Uiso 1 1 calc R U . . .
C46 C 0.4402(3) 0.30037(17) 0.4921(3) 0.0490(11) Uani 1 1 d . . . . .
C47 C 0.4930(3) 0.34374(16) 0.4881(3) 0.0458(11) Uani 1 1 d . . . . .
H47A H 0.4619 0.3745 0.4640 0.055 Uiso 1 1 calc R U . . .
C48 C 0.5885(3) 0.34203(15) 0.5187(3) 0.0428(10) Uani 1 1 d . . . . .
C49 C 0.3339(3) 0.29830(19) 0.4550(4) 0.0592(13) Uani 1 1 d . . . . .
C50 C 0.2963(4) 0.2813(2) 0.5355(5) 0.0821(18) Uani 1 1 d . . . . .
H50A H 0.2278 0.2800 0.5114 0.123 Uiso 1 1 calc R U . . .
H50B H 0.3208 0.2477 0.5579 0.123 Uiso 1 1 calc R U . . .
H50C H 0.3162 0.3054 0.5885 0.123 Uiso 1 1 calc R U . . .
C51 C 0.2894(4) 0.3498(2) 0.4173(5) 0.0728(16) Uani 1 1 d . . . . .
H51A H 0.2211 0.3464 0.3944 0.109 Uiso 1 1 calc R U . . .
H51B H 0.3076 0.3748 0.4688 0.109 Uiso 1 1 calc R U . . .
H51C H 0.3112 0.3608 0.3648 0.109 Uiso 1 1 calc R U . . .
C52 C 0.3034(4) 0.2603(2) 0.3718(4) 0.0780(17) Uani 1 1 d . . . . .
H52A H 0.2350 0.2587 0.3474 0.117 Uiso 1 1 calc R U . . .
H52B H 0.3274 0.2713 0.3207 0.117 Uiso 1 1 calc R U . . .
H52C H 0.3285 0.2268 0.3943 0.117 Uiso 1 1 calc R U . . .
C53 C 1.0184(3) 0.3617(2) 0.6290(3) 0.0709(13) Uani 1 1 d D U . . .
C54 C 1.0685(6) 0.3566(3) 0.7347(5) 0.082(2) Uani 0.605(6) 1 d D U P A 1
H54A H 1.1325 0.3694 0.7495 0.123 Uiso 0.605(6) 1 calc R U P A 1
H54B H 1.0352 0.3762 0.7700 0.123 Uiso 0.605(6) 1 calc R U P A 1
H54C H 1.0702 0.3210 0.7531 0.123 Uiso 0.605(6) 1 calc R U P A 1
C55 C 1.0201(6) 0.4168(3) 0.6002(6) 0.088(2) Uani 0.605(6) 1 d D U P A 1
H55A H 0.9877 0.4203 0.5316 0.132 Uiso 0.605(6) 1 calc R U P A 1
H55B H 0.9886 0.4375 0.6355 0.132 Uiso 0.605(6) 1 calc R U P A 1
H55C H 1.0851 0.4280 0.6148 0.132 Uiso 0.605(6) 1 calc R U P A 1
C56 C 1.0717(6) 0.3313(3) 0.5753(6) 0.087(2) Uani 0.605(6) 1 d D U P A 1
H56A H 1.0399 0.3342 0.5066 0.131 Uiso 0.605(6) 1 calc R U P A 1
H56B H 1.1356 0.3444 0.5908 0.131 Uiso 0.605(6) 1 calc R U P A 1
H56C H 1.0738 0.2957 0.5942 0.131 Uiso 0.605(6) 1 calc R U P A 1
C54A C 1.0302(9) 0.4033(4) 0.7034(7) 0.084(3) Uani 0.395(6) 1 d D U P A 2
H54D H 1.0188 0.3894 0.7600 0.125 Uiso 0.395(6) 1 calc R U P A 2
H54E H 1.0940 0.4168 0.7211 0.125 Uiso 0.395(6) 1 calc R U P A 2
H54F H 0.9854 0.4306 0.6768 0.125 Uiso 0.395(6) 1 calc R U P A 2
C55A C 1.0365(9) 0.3843(5) 0.5426(7) 0.081(3) Uani 0.395(6) 1 d D U P A 2
H55D H 1.1011 0.3966 0.5605 0.121 Uiso 0.395(6) 1 calc R U P A 2
H55E H 1.0267 0.3585 0.4928 0.121 Uiso 0.395(6) 1 calc R U P A 2
H55F H 0.9934 0.4126 0.5184 0.121 Uiso 0.395(6) 1 calc R U P A 2
C56A C 1.0924(8) 0.3216(4) 0.6715(8) 0.088(3) Uani 0.395(6) 1 d D U P A 2
H56D H 1.0815 0.3066 0.7276 0.132 Uiso 0.395(6) 1 calc R U P A 2
H56E H 1.0888 0.2952 0.6240 0.132 Uiso 0.395(6) 1 calc R U P A 2
H56F H 1.1546 0.3372 0.6904 0.132 Uiso 0.395(6) 1 calc R U P A 2
C57 C 0.7306(3) 0.25776(18) 0.3320(3) 0.0541(12) Uani 1 1 d . . . . .
C58 C 0.8269(3) 0.25257(19) 0.3457(4) 0.0574(13) Uani 1 1 d . . . . .
C59 C 0.8656(4) 0.20420(19) 0.3531(3) 0.0586(13) Uani 1 1 d . . . . .
H59A H 0.9309 0.2009 0.3637 0.070 Uiso 1 1 calc R U . . .
C60 C 0.8124(4) 0.16083(18) 0.3456(4) 0.0567(13) Uani 1 1 d . . . . .
C61 C 0.7170(4) 0.1671(2) 0.3294(3) 0.0587(13) Uani 1 1 d . . . . .
H61A H 0.6790 0.1377 0.3220 0.070 Uiso 1 1 calc R U . . .
C62 C 0.6749(4) 0.21400(18) 0.3236(3) 0.0544(12) Uani 1 1 d . . . . .
C63 C 0.8847(4) 0.2986(2) 0.3511(4) 0.0724(15) Uani 1 1 d . . . . .
H63A H 0.8452 0.3287 0.3445 0.109 Uiso 1 1 calc R U . . .
H63B H 0.9345 0.2995 0.4127 0.109 Uiso 1 1 calc R U . . .
H63C H 0.9124 0.2979 0.2995 0.109 Uiso 1 1 calc R U . . .
C64 C 0.8565(4) 0.1095(2) 0.3524(4) 0.0733(16) Uani 1 1 d . . . . .
H64A H 0.8087 0.0834 0.3456 0.110 Uiso 1 1 calc R U . . .
H64B H 0.8847 0.1057 0.3015 0.110 Uiso 1 1 calc R U . . .
H64C H 0.9051 0.1059 0.4145 0.110 Uiso 1 1 calc R U . . .
C65 C 0.5710(4) 0.2176(2) 0.3070(4) 0.0635(14) Uani 1 1 d . . . . .
H65A H 0.5526 0.2532 0.3047 0.095 Uiso 1 1 calc R U . . .
H65B H 0.5371 0.2012 0.2463 0.095 Uiso 1 1 calc R U . . .
H65C H 0.5558 0.2006 0.3591 0.095 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 1.647(4) . ?
Ge1 C1 1.931(4) . ?
Ge1 Cl1 2.2043(12) . ?
N1 C57 1.402(6) . ?
C1 C2 1.414(6) . ?
C1 C6 1.420(6) . ?
C2 C3 1.387(6) . ?
C2 C15 1.522(6) . ?
C3 C4 1.394(6) . ?
C3 C8 1.522(6) . ?
C4 C5 1.386(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.405(6) . ?
C5 C12 1.513(6) . ?
C6 C36 1.521(6) . ?
C7 C8 1.518(6) . ?
C7 C15 1.566(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(7) . ?
C8 C10 1.543(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.533(6) . ?
C11 C36 1.566(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.542(6) . ?
C12 C14 1.542(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C27 1.524(6) . ?
C15 C16 1.537(6) . ?
C16 C17 1.371(6) . ?
C16 C21 1.405(6) . ?
C17 C18 1.404(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(7) . ?
C18 C32 1.535(6) . ?
C19 C20 1.383(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.458(6) . ?
C22 C23 1.391(6) . ?
C22 C27 1.399(6) . ?
C23 C24 1.386(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.401(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(6) . ?
C25 C28 1.522(6) . ?
C26 C27 1.375(6) . ?
C26 H26A 0.9500 . ?
C28 C31 1.508(7) . ?
C28 C30 1.527(7) . ?
C28 C29 1.557(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.534(8) . ?
C32 C34 1.537(7) . ?
C32 C35 1.538(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 C48 1.540(6) . ?
C36 C37 1.544(6) . ?
C37 C38 1.378(6) . ?
C37 C42 1.388(6) . ?
C38 C39 1.394(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.392(7) . ?
C39 C53 1.520(7) . ?
C40 C41 1.399(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.371(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.466(6) . ?
C43 C44 1.381(6) . ?
C43 C48 1.407(6) . ?
C44 C45 1.386(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.384(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.408(6) . ?
C46 C49 1.521(7) . ?
C47 C48 1.367(6) . ?
C47 H47A 0.9500 . ?
C49 C51 1.542(7) . ?
C49 C50 1.542(8) . ?
C49 C52 1.542(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.510(6) . ?
C53 C55A 1.513(6) . ?
C53 C55 1.521(6) . ?
C53 C56A 1.523(6) . ?
C53 C56 1.526(6) . ?
C53 C54A 1.528(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57 C58 1.408(7) . ?
C57 C62 1.413(7) . ?
C58 C59 1.396(7) . ?
C58 C63 1.484(7) . ?
C59 C60 1.384(7) . ?
C59 H59A 0.9500 . ?
C60 C61 1.390(7) . ?
C60 C64 1.502(7) . ?
C61 C62 1.385(7) . ?
C61 H61A 0.9500 . ?
C62 C65 1.510(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 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 C1 118.72(19) . . ?
N1 Ge1 Cl1 131.56(15) . . ?
C1 Ge1 Cl1 109.21(13) . . ?
C57 N1 Ge1 144.8(4) . . ?
C2 C1 C6 117.5(4) . . ?
C2 C1 Ge1 123.5(3) . . ?
C6 C1 Ge1 118.9(3) . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 C15 110.9(4) . . ?
C1 C2 C15 128.4(4) . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 C8 112.4(4) . . ?
C4 C3 C8 126.0(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 C12 126.9(4) . . ?
C6 C5 C12 112.4(4) . . ?
C5 C6 C1 120.7(4) . . ?
C5 C6 C36 110.5(4) . . ?
C1 C6 C36 128.8(4) . . ?
C8 C7 C15 109.2(3) . . ?
C8 C7 H7A 109.8 . . ?
C15 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C15 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 C3 103.5(3) . . ?
C7 C8 C9 111.3(4) . . ?
C3 C8 C9 111.5(4) . . ?
C7 C8 C10 111.5(4) . . ?
C3 C8 C10 109.8(4) . . ?
C9 C8 C10 109.2(5) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C36 108.6(3) . . ?
C12 C11 H11A 110.0 . . ?
C36 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C36 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
C5 C12 C11 102.2(3) . . ?
C5 C12 C13 112.2(3) . . ?
C11 C12 C13 110.5(3) . . ?
C5 C12 C14 111.0(3) . . ?
C11 C12 C14 113.7(4) . . ?
C13 C12 C14 107.2(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C15 C27 115.9(3) . . ?
C2 C15 C16 114.3(3) . . ?
C27 C15 C16 101.0(3) . . ?
C2 C15 C7 103.3(3) . . ?
C27 C15 C7 112.1(3) . . ?
C16 C15 C7 110.4(3) . . ?
C17 C16 C21 121.3(4) . . ?
C17 C16 C15 128.3(4) . . ?
C21 C16 C15 110.3(4) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 117.4(4) . . ?
C19 C18 C32 121.4(4) . . ?
C17 C18 C32 121.1(5) . . ?
C20 C19 C18 122.5(4) . . ?
C20 C19 H19A 118.7 . . ?
C18 C19 H19A 118.7 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20A 120.2 . . ?
C21 C20 H20A 120.2 . . ?
C20 C21 C16 118.4(4) . . ?
C20 C21 C22 132.8(4) . . ?
C16 C21 C22 108.7(4) . . ?
C23 C22 C27 118.9(4) . . ?
C23 C22 C21 132.2(4) . . ?
C27 C22 C21 108.9(4) . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C25 122.2(4) . . ?
C23 C24 H24A 118.9 . . ?
C25 C24 H24A 118.9 . . ?
C26 C25 C24 117.4(4) . . ?
C26 C25 C28 119.8(4) . . ?
C24 C25 C28 122.7(4) . . ?
C27 C26 C25 121.2(4) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C26 C27 C22 121.0(4) . . ?
C26 C27 C15 128.1(4) . . ?
C22 C27 C15 111.0(4) . . ?
C31 C28 C25 113.2(4) . . ?
C31 C28 C30 111.1(5) . . ?
C25 C28 C30 108.1(4) . . ?
C31 C28 C29 106.7(4) . . ?
C25 C28 C29 110.3(4) . . ?
C30 C28 C29 107.3(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C18 111.4(4) . . ?
C33 C32 C34 109.2(5) . . ?
C18 C32 C34 108.6(4) . . ?
C33 C32 C35 107.7(5) . . ?
C18 C32 C35 111.3(4) . . ?
C34 C32 C35 108.6(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C36 C48 118.6(3) . . ?
C6 C36 C37 115.3(3) . . ?
C48 C36 C37 101.1(3) . . ?
C6 C36 C11 101.7(3) . . ?
C48 C36 C11 108.7(3) . . ?
C37 C36 C11 111.5(3) . . ?
C38 C37 C42 120.6(4) . . ?
C38 C37 C36 129.1(4) . . ?
C42 C37 C36 110.1(4) . . ?
C37 C38 C39 121.1(5) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C40 C39 C38 117.0(5) . . ?
C40 C39 C53 121.3(4) . . ?
C38 C39 C53 121.6(5) . . ?
C39 C40 C41 122.5(5) . . ?
C39 C40 H40A 118.8 . . ?
C41 C40 H40A 118.8 . . ?
C42 C41 C40 118.7(5) . . ?
C42 C41 H41A 120.7 . . ?
C40 C41 H41A 120.7 . . ?
C41 C42 C37 120.1(5) . . ?
C41 C42 C43 130.8(5) . . ?
C37 C42 C43 109.1(4) . . ?
C44 C43 C48 118.9(4) . . ?
C44 C43 C42 132.0(4) . . ?
C48 C43 C42 109.1(4) . . ?
C43 C44 C45 119.3(4) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C46 C45 C44 122.6(4) . . ?
C46 C45 H45A 118.7 . . ?
C44 C45 H45A 118.7 . . ?
C45 C46 C47 117.3(4) . . ?
C45 C46 C49 118.7(4) . . ?
C47 C46 C49 124.0(4) . . ?
C48 C47 C46 120.6(4) . . ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
C47 C48 C43 121.1(4) . . ?
C47 C48 C36 129.4(4) . . ?
C43 C48 C36 109.2(4) . . ?
C46 C49 C51 112.7(4) . . ?
C46 C49 C50 109.7(4) . . ?
C51 C49 C50 108.2(5) . . ?
C46 C49 C52 108.9(4) . . ?
C51 C49 C52 107.6(5) . . ?
C50 C49 C52 109.7(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C39 109.2(5) . . ?
C55A C53 C39 112.4(6) . . ?
C54 C53 C55 109.1(4) . . ?
C39 C53 C55 111.9(5) . . ?
C55A C53 C56A 108.7(4) . . ?
C39 C53 C56A 113.0(7) . . ?
C54 C53 C56 108.6(4) . . ?
C39 C53 C56 110.4(5) . . ?
C55 C53 C56 107.6(4) . . ?
C55A C53 C54A 108.2(4) . . ?
C39 C53 C54A 106.8(6) . . ?
C56A C53 C54A 107.6(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53 C55A H55D 109.5 . . ?
C53 C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C53 C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53 C56A H56D 109.5 . . ?
C53 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C53 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
N1 C57 C58 113.6(4) . . ?
N1 C57 C62 127.0(5) . . ?
C58 C57 C62 119.3(4) . . ?
C59 C58 C57 119.2(5) . . ?
C59 C58 C63 121.6(5) . . ?
C57 C58 C63 119.2(5) . . ?
C60 C59 C58 122.4(5) . . ?
C60 C59 H59A 118.8 . . ?
C58 C59 H59A 118.8 . . ?
C59 C60 C61 117.2(5) . . ?
C59 C60 C64 120.7(5) . . ?
C61 C60 C64 122.1(5) . . ?
C62 C61 C60 123.1(5) . . ?
C62 C61 H61A 118.5 . . ?
C60 C61 H61A 118.5 . . ?
C61 C62 C57 118.8(5) . . ?
C61 C62 C65 119.9(5) . . ?
C57 C62 C65 121.4(4) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?

_refine_diff_density_max         0.986
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2217381'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H97 Ge N'
_chemical_formula_weight         1133.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9718(8)
_cell_length_b                   11.2149(9)
_cell_length_c                   27.474(2)
_cell_angle_alpha                93.954(4)
_cell_angle_beta                 91.347(4)
_cell_angle_gamma                97.621(4)
_cell_volume                     3340.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      3.47
_cell_measurement_theta_max      53.78

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60392
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.468
_diffrn_reflns_theta_max         54.008
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12214
_reflns_number_gt                9592
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+2.5624P] 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         12214
_refine_ls_number_parameters     823
_refine_ls_number_restraints     382
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.60574(3) 0.34977(3) 0.23975(2) 0.02781(12) Uani 1 1 d . . . . .
N1 N 0.47474(19) 0.2573(2) 0.25034(8) 0.0290(5) Uani 1 1 d . . . . .
C1 C 0.7603(2) 0.4297(2) 0.27060(10) 0.0262(6) Uani 1 1 d . . . . .
C2 C 0.7823(2) 0.5568(2) 0.27751(10) 0.0262(6) Uani 1 1 d . . . . .
C3 C 0.9032(2) 0.6172(2) 0.28158(11) 0.0301(6) Uani 1 1 d . . . . .
C4 C 1.0023(2) 0.5523(3) 0.28306(11) 0.0337(7) Uani 1 1 d . . . . .
H4A H 1.0840 0.5933 0.2858 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9815(2) 0.4277(3) 0.28049(11) 0.0318(6) Uani 1 1 d . . . . .
C6 C 0.8625(2) 0.3664(2) 0.27268(10) 0.0286(6) Uani 1 1 d . . . . .
C7 C 0.7728(2) 0.7692(2) 0.27799(12) 0.0343(7) Uani 1 1 d . . . . .
H7A H 0.7535 0.7883 0.2442 0.041 Uiso 1 1 calc R U . . .
H7B H 0.7539 0.8363 0.3007 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9097(2) 0.7540(2) 0.28351(12) 0.0340(7) Uani 1 1 d . . . . .
C9 C 0.9808(3) 0.8049(3) 0.24026(13) 0.0428(8) Uani 1 1 d . . . . .
H9A H 0.9840 0.8928 0.2421 0.064 Uiso 1 1 calc R U . . .
H9B H 1.0646 0.7839 0.2415 0.064 Uiso 1 1 calc R U . . .
H9C H 0.9390 0.7703 0.2096 0.064 Uiso 1 1 calc R U . . .
C10 C 0.9703(3) 0.8164(3) 0.33137(13) 0.0451(8) Uani 1 1 d . . . . .
H10A H 0.9722 0.9039 0.3308 0.068 Uiso 1 1 calc R U . . .
H10B H 0.9227 0.7879 0.3590 0.068 Uiso 1 1 calc R U . . .
H10C H 1.0544 0.7970 0.3347 0.068 Uiso 1 1 calc R U . . .
C11 C 1.0021(3) 0.2172(3) 0.28086(13) 0.0393(7) Uani 1 1 d . . . . .
H11A H 1.0089 0.1787 0.3120 0.047 Uiso 1 1 calc R U . . .
H11B H 1.0343 0.1659 0.2547 0.047 Uiso 1 1 calc R U . . .
C12 C 1.0788(3) 0.3446(3) 0.28502(12) 0.0389(7) Uani 1 1 d . . . . .
C13 C 1.1707(3) 0.3603(3) 0.24406(15) 0.0497(9) Uani 1 1 d . . . . .
H13A H 1.2327 0.3058 0.2477 0.075 Uiso 1 1 calc R U . . .
H13B H 1.1271 0.3411 0.2124 0.075 Uiso 1 1 calc R U . . .
H13C H 1.2111 0.4439 0.2460 0.075 Uiso 1 1 calc R U . . .
C14 C 1.1479(3) 0.3702(3) 0.33425(14) 0.0528(9) Uani 1 1 d . . . . .
H14A H 1.2104 0.3158 0.3366 0.079 Uiso 1 1 calc R U . . .
H14B H 1.1879 0.4540 0.3372 0.079 Uiso 1 1 calc R U . . .
H14C H 1.0899 0.3573 0.3606 0.079 Uiso 1 1 calc R U . . .
C15 C 0.6943(2) 0.6488(2) 0.28981(10) 0.0287(6) Uani 1 1 d . . . . .
C16 C 0.6634(2) 0.6491(2) 0.34407(11) 0.0300(6) Uani 1 1 d . . . . .
C17 C 0.7365(3) 0.6314(3) 0.38405(11) 0.0349(7) Uani 1 1 d . . . . .
H17A H 0.8176 0.6129 0.3793 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6922(3) 0.6404(3) 0.43126(12) 0.0405(7) Uani 1 1 d . . . . .
C19 C 0.5715(3) 0.6654(3) 0.43660(12) 0.0434(8) Uani 1 1 d . . . . .
H19A H 0.5406 0.6736 0.4685 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4957(3) 0.6788(3) 0.39709(12) 0.0403(7) Uani 1 1 d . . . . .
H20A H 0.4135 0.6940 0.4018 0.048 Uiso 1 1 calc R U . . .
C21 C 0.5412(2) 0.6695(2) 0.35023(11) 0.0319(6) Uani 1 1 d . . . . .
C22 C 0.4825(2) 0.6701(2) 0.30237(11) 0.0317(6) Uani 1 1 d . . . . .
C23 C 0.3642(3) 0.6917(3) 0.28901(12) 0.0382(7) Uani 1 1 d . . . . .
H23A H 0.3074 0.7093 0.3132 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3312(2) 0.6872(3) 0.23993(12) 0.0392(7) Uani 1 1 d . . . . .
H24A H 0.2504 0.7012 0.2310 0.047 Uiso 1 1 calc R U . . .
C25 C 0.4120(2) 0.6627(3) 0.20285(12) 0.0366(7) Uani 1 1 d . . . . .
C26 C 0.5315(2) 0.6447(3) 0.21709(11) 0.0333(6) Uani 1 1 d . . . . .
H26A H 0.5894 0.6308 0.1929 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5659(2) 0.6468(2) 0.26604(11) 0.0298(6) Uani 1 1 d . . . . .
C28 C 0.7715(4) 0.6244(4) 0.47638(14) 0.0572(9) Uani 1 1 d D U . . .
C29 C 0.7000(5) 0.5362(5) 0.51010(18) 0.0882(14) Uani 1 1 d . U . . .
H29A H 0.6244 0.5674 0.5201 0.132 Uiso 1 1 calc R U . . .
H29B H 0.6792 0.4569 0.4924 0.132 Uiso 1 1 calc R U . . .
H29C H 0.7514 0.5287 0.5391 0.132 Uiso 1 1 calc R U . . .
C30 C 0.7998(5) 0.7478(4) 0.50682(16) 0.0791(12) Uani 1 1 d . U . . .
H30A H 0.7228 0.7809 0.5129 0.119 Uiso 1 1 calc R U . . .
H30B H 0.8400 0.7363 0.5380 0.119 Uiso 1 1 calc R U . . .
H30C H 0.8543 0.8040 0.4887 0.119 Uiso 1 1 calc R U . . .
C31 C 0.9026(8) 0.6084(12) 0.4628(7) 0.076(3) Uani 0.5 1 d D U P A 1
H31A H 0.9510 0.5983 0.4923 0.114 Uiso 0.5 1 calc R U P A 1
H31B H 0.9011 0.5368 0.4401 0.114 Uiso 0.5 1 calc R U P A 1
H31C H 0.9401 0.6797 0.4472 0.114 Uiso 0.5 1 calc R U P A 1
C31A C 0.8844(9) 0.5635(11) 0.4645(7) 0.071(3) Uani 0.5 1 d D U P A 2
H31D H 0.9310 0.5559 0.4948 0.107 Uiso 0.5 1 calc R U P A 2
H31E H 0.8583 0.4831 0.4484 0.107 Uiso 0.5 1 calc R U P A 2
H31F H 0.9365 0.6122 0.4428 0.107 Uiso 0.5 1 calc R U P A 2
C32 C 0.3668(2) 0.6525(3) 0.14964(12) 0.0450(7) Uani 1 1 d D U . . .
C33 C 0.4701(3) 0.6356(4) 0.11392(15) 0.0544(11) Uani 0.815(4) 1 d D U P B 1
H33A H 0.5093 0.5654 0.1219 0.082 Uiso 0.815(4) 1 calc R U P B 1
H33B H 0.4354 0.6226 0.0805 0.082 Uiso 0.815(4) 1 calc R U P B 1
H33C H 0.5315 0.7078 0.1166 0.082 Uiso 0.815(4) 1 calc R U P B 1
C34 C 0.2703(3) 0.5387(3) 0.14121(16) 0.0535(11) Uani 0.815(4) 1 d D U P B 1
H34A H 0.3074 0.4676 0.1495 0.080 Uiso 0.815(4) 1 calc R U P B 1
H34B H 0.2001 0.5474 0.1620 0.080 Uiso 0.815(4) 1 calc R U P B 1
H34C H 0.2422 0.5291 0.1069 0.080 Uiso 0.815(4) 1 calc R U P B 1
C35 C 0.3074(4) 0.7615(3) 0.13663(17) 0.0578(11) Uani 0.815(4) 1 d D U P B 1
H35A H 0.2797 0.7514 0.1022 0.087 Uiso 0.815(4) 1 calc R U P B 1
H35B H 0.2367 0.7690 0.1572 0.087 Uiso 0.815(4) 1 calc R U P B 1
H35C H 0.3674 0.8344 0.1420 0.087 Uiso 0.815(4) 1 calc R U P B 1
C33A C 0.4419(11) 0.7621(9) 0.1287(6) 0.050(3) Uani 0.185(4) 1 d D U P B 2
H33D H 0.4293 0.8359 0.1481 0.075 Uiso 0.185(4) 1 calc R U P B 2
H33E H 0.5295 0.7527 0.1299 0.075 Uiso 0.185(4) 1 calc R U P B 2
H33F H 0.4149 0.7675 0.0948 0.075 Uiso 0.185(4) 1 calc R U P B 2
C34A C 0.3880(13) 0.5392(8) 0.1190(6) 0.056(3) Uani 0.185(4) 1 d D U P B 2
H34D H 0.3554 0.5426 0.0857 0.084 Uiso 0.185(4) 1 calc R U P B 2
H34E H 0.4764 0.5339 0.1182 0.084 Uiso 0.185(4) 1 calc R U P B 2
H34F H 0.3458 0.4681 0.1334 0.084 Uiso 0.185(4) 1 calc R U P B 2
C35A C 0.2303(5) 0.6689(12) 0.1445(6) 0.055(3) Uani 0.185(4) 1 d D U P B 2
H35D H 0.2155 0.7416 0.1641 0.083 Uiso 0.185(4) 1 calc R U P B 2
H35E H 0.2090 0.6769 0.1102 0.083 Uiso 0.185(4) 1 calc R U P B 2
H35F H 0.1794 0.5985 0.1560 0.083 Uiso 0.185(4) 1 calc R U P B 2
C36 C 0.8642(2) 0.2286(2) 0.26892(11) 0.0325(6) Uani 1 1 d . . . . .
C37 C 0.7779(3) 0.1624(2) 0.30400(11) 0.0327(6) Uani 1 1 d . . . . .
C38 C 0.7838(3) 0.1721(3) 0.35432(12) 0.0415(7) Uani 1 1 d . . . . .
H38A H 0.8423 0.2317 0.3712 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7041(3) 0.0943(3) 0.38078(12) 0.0433(8) Uani 1 1 d . . . . .
C40 C 0.6157(3) 0.0117(3) 0.35470(13) 0.0434(8) Uani 1 1 d . . . . .
H40A H 0.5592 -0.0394 0.3722 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6075(3) 0.0017(3) 0.30401(12) 0.0384(7) Uani 1 1 d . . . . .
H41A H 0.5459 -0.0544 0.2870 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6915(2) 0.0758(2) 0.27882(11) 0.0326(6) Uani 1 1 d . . . . .
C43 C 0.7172(2) 0.0749(2) 0.22633(11) 0.0332(6) Uani 1 1 d . . . . .
C44 C 0.6692(3) -0.0020(3) 0.18716(12) 0.0406(7) Uani 1 1 d . . . . .
H44A H 0.5986 -0.0594 0.1907 0.049 Uiso 1 1 calc R U . . .
C45 C 0.7252(3) 0.0054(3) 0.14257(12) 0.0433(8) Uani 1 1 d . . . . .
H45A H 0.6922 -0.0481 0.1158 0.052 Uiso 1 1 calc R U . . .
C46 C 0.8285(3) 0.0889(3) 0.13567(12) 0.0413(7) Uani 1 1 d . . . . .
C47 C 0.8724(3) 0.1705(3) 0.17542(12) 0.0382(7) Uani 1 1 d . . . . .
H47A H 0.9398 0.2313 0.1715 0.046 Uiso 1 1 calc R U . . .
C48 C 0.8183(2) 0.1627(2) 0.21999(11) 0.0316(6) Uani 1 1 d . . . . .
C49 C 0.7187(3) 0.0984(3) 0.43664(14) 0.0588(9) Uani 1 1 d D U . . .
C50 C 0.7054(5) 0.2249(4) 0.45712(19) 0.0748(14) Uani 0.762(4) 1 d D U P C 1
H50A H 0.6239 0.2443 0.4478 0.112 Uiso 0.762(4) 1 calc R U P C 1
H50B H 0.7146 0.2294 0.4928 0.112 Uiso 0.762(4) 1 calc R U P C 1
H50C H 0.7689 0.2827 0.4440 0.112 Uiso 0.762(4) 1 calc R U P C 1
C51 C 0.8427(4) 0.0660(5) 0.4503(2) 0.0745(15) Uani 0.762(4) 1 d D U P C 1
H51A H 0.8494 -0.0159 0.4367 0.112 Uiso 0.762(4) 1 calc R U P C 1
H51B H 0.9069 0.1230 0.4372 0.112 Uiso 0.762(4) 1 calc R U P C 1
H51C H 0.8526 0.0697 0.4859 0.112 Uiso 0.762(4) 1 calc R U P C 1
C52 C 0.6187(4) 0.0107(5) 0.45785(19) 0.0727(15) Uani 0.762(4) 1 d D U P C 1
H52A H 0.5376 0.0318 0.4489 0.109 Uiso 0.762(4) 1 calc R U P C 1
H52B H 0.6250 -0.0717 0.4447 0.109 Uiso 0.762(4) 1 calc R U P C 1
H52C H 0.6292 0.0158 0.4935 0.109 Uiso 0.762(4) 1 calc R U P C 1
C50A C 0.6133(9) 0.1403(12) 0.4650(5) 0.067(2) Uani 0.238(4) 1 d D U P C 2
H50D H 0.6023 0.2219 0.4568 0.101 Uiso 0.238(4) 1 calc R U P C 2
H50E H 0.5376 0.0853 0.4566 0.101 Uiso 0.238(4) 1 calc R U P C 2
H50F H 0.6321 0.1409 0.5001 0.101 Uiso 0.238(4) 1 calc R U P C 2
C51A C 0.8370(8) 0.1805(11) 0.4545(6) 0.074(3) Uani 0.238(4) 1 d D U P C 2
H51D H 0.9071 0.1556 0.4368 0.111 Uiso 0.238(4) 1 calc R U P C 2
H51E H 0.8288 0.2642 0.4485 0.111 Uiso 0.238(4) 1 calc R U P C 2
H51F H 0.8506 0.1739 0.4895 0.111 Uiso 0.238(4) 1 calc R U P C 2
C52A C 0.7339(13) -0.0289(7) 0.4502(6) 0.075(3) Uani 0.238(4) 1 d D U P C 2
H52D H 0.8017 -0.0575 0.4322 0.112 Uiso 0.238(4) 1 calc R U P C 2
H52E H 0.7521 -0.0276 0.4854 0.112 Uiso 0.238(4) 1 calc R U P C 2
H52F H 0.6576 -0.0832 0.4418 0.112 Uiso 0.238(4) 1 calc R U P C 2
C53 C 0.9003(3) 0.0836(3) 0.08869(12) 0.0554(8) Uani 1 1 d D U . . .
C54 C 0.9523(5) 0.2093(4) 0.07511(18) 0.0646(13) Uani 0.781(5) 1 d D U P D 1
H54A H 1.0016 0.2521 0.1027 0.097 Uiso 0.781(5) 1 calc R U P D 1
H54B H 1.0043 0.2025 0.0468 0.097 Uiso 0.781(5) 1 calc R U P D 1
H54C H 0.8846 0.2541 0.0671 0.097 Uiso 0.781(5) 1 calc R U P D 1
C55 C 1.0093(4) 0.0138(4) 0.09934(18) 0.0668(13) Uani 0.781(5) 1 d D U P D 1
H55A H 1.0601 0.0560 0.1267 0.100 Uiso 0.781(5) 1 calc R U P D 1
H55B H 0.9777 -0.0678 0.1078 0.100 Uiso 0.781(5) 1 calc R U P D 1
H55C H 1.0591 0.0091 0.0703 0.100 Uiso 0.781(5) 1 calc R U P D 1
C56 C 0.8233(5) 0.0158(5) 0.04610(17) 0.0766(15) Uani 0.781(5) 1 d D U P D 1
H56A H 0.7903 -0.0649 0.0552 0.115 Uiso 0.781(5) 1 calc R U P D 1
H56B H 0.7552 0.0600 0.0380 0.115 Uiso 0.781(5) 1 calc R U P D 1
H56C H 0.8749 0.0085 0.0177 0.115 Uiso 0.781(5) 1 calc R U P D 1
C54A C 0.8153(12) 0.1220(13) 0.0485(4) 0.064(2) Uani 0.219(5) 1 d D U P D 2
H54D H 0.8566 0.1203 0.0172 0.096 Uiso 0.219(5) 1 calc R U P D 2
H54E H 0.7384 0.0661 0.0456 0.096 Uiso 0.219(5) 1 calc R U P D 2
H54F H 0.7971 0.2039 0.0571 0.096 Uiso 0.219(5) 1 calc R U P D 2
C55A C 0.9291(14) -0.0432(7) 0.0722(6) 0.068(3) Uani 0.219(5) 1 d D U P D 2
H55D H 0.9750 -0.0395 0.0420 0.102 Uiso 0.219(5) 1 calc R U P D 2
H55E H 0.9787 -0.0728 0.0977 0.102 Uiso 0.219(5) 1 calc R U P D 2
H55F H 0.8521 -0.0980 0.0663 0.102 Uiso 0.219(5) 1 calc R U P D 2
C56A C 1.0213(9) 0.1707(11) 0.0899(6) 0.070(3) Uani 0.219(5) 1 d D U P D 2
H56D H 1.0614 0.1616 0.0586 0.105 Uiso 0.219(5) 1 calc R U P D 2
H56E H 1.0037 0.2538 0.0956 0.105 Uiso 0.219(5) 1 calc R U P D 2
H56F H 1.0759 0.1520 0.1162 0.105 Uiso 0.219(5) 1 calc R U P D 2
C57 C 0.4215(2) 0.2014(2) 0.28972(10) 0.0266(6) Uani 1 1 d . . . . .
C58 C 0.4400(2) 0.2423(2) 0.33927(10) 0.0275(6) Uani 1 1 d . . . . .
C59 C 0.3802(2) 0.1756(3) 0.37449(11) 0.0318(6) Uani 1 1 d . . . . .
H59A H 0.3941 0.2036 0.4078 0.038 Uiso 1 1 calc R U . . .
C60 C 0.3007(3) 0.0691(3) 0.36302(11) 0.0346(7) Uani 1 1 d . . . . .
C61 C 0.2811(3) 0.0314(3) 0.31382(11) 0.0347(7) Uani 1 1 d . . . . .
H61A H 0.2269 -0.0406 0.3050 0.042 Uiso 1 1 calc R U . . .
C62 C 0.3379(2) 0.0953(2) 0.27727(10) 0.0292(6) Uani 1 1 d . . . . .
C63 C 0.5239(3) 0.3568(3) 0.35415(11) 0.0371(7) Uani 1 1 d . . . . .
H63A H 0.5583 0.3922 0.3250 0.056 Uiso 1 1 calc R U . . .
H63B H 0.4773 0.4139 0.3717 0.056 Uiso 1 1 calc R U . . .
H63C H 0.5910 0.3387 0.3755 0.056 Uiso 1 1 calc R U . . .
C64 C 0.2402(3) -0.0031(3) 0.40195(13) 0.0532(9) Uani 1 1 d . . . . .
H64A H 0.2648 0.0374 0.4341 0.080 Uiso 1 1 calc R U . . .
H64B H 0.1506 -0.0101 0.3974 0.080 Uiso 1 1 calc R U . . .
H64C H 0.2657 -0.0837 0.3998 0.080 Uiso 1 1 calc R U . . .
C65 C 0.3141(3) 0.0501(3) 0.22442(11) 0.0392(7) Uani 1 1 d . . . . .
H65A H 0.3612 0.1056 0.2036 0.059 Uiso 1 1 calc R U . . .
H65B H 0.3394 -0.0303 0.2192 0.059 Uiso 1 1 calc R U . . .
H65C H 0.2261 0.0455 0.2162 0.059 Uiso 1 1 calc R U . . .
C66 C 0.6193(2) 0.3637(3) 0.17046(11) 0.0326(6) Uani 1 1 d . . . . .
C67 C 0.7132(3) 0.4401(3) 0.15091(11) 0.0353(7) Uani 1 1 d . . . . .
H67A H 0.7718 0.4889 0.1723 0.042 Uiso 1 1 calc R U . . .
C68 C 0.7233(3) 0.4467(3) 0.10080(12) 0.0410(7) Uani 1 1 d . . . . .
C69 C 0.6367(3) 0.3722(3) 0.07063(12) 0.0439(8) Uani 1 1 d . . . . .
H69A H 0.6425 0.3754 0.0363 0.053 Uiso 1 1 calc R U . . .
C70 C 0.5418(3) 0.2930(3) 0.08849(11) 0.0400(7) Uani 1 1 d . . . . .
C71 C 0.5339(3) 0.2912(3) 0.13913(11) 0.0356(7) Uani 1 1 d . . . . .
H71A H 0.4693 0.2397 0.1524 0.043 Uiso 1 1 calc R U . . .
C72 C 0.8229(3) 0.5383(3) 0.08037(14) 0.0512(9) Uani 1 1 d . . . . .
C73 C 0.9470(3) 0.5385(4) 0.10605(18) 0.0742(13) Uani 1 1 d . . . . .
H73A H 0.9733 0.4585 0.1010 0.111 Uiso 1 1 calc R U . . .
H73B H 1.0077 0.5987 0.0927 0.111 Uiso 1 1 calc R U . . .
H73C H 0.9402 0.5585 0.1411 0.111 Uiso 1 1 calc R U . . .
C74 C 0.7863(4) 0.6648(4) 0.0894(2) 0.0835(15) Uani 1 1 d . . . . .
H74A H 0.7062 0.6677 0.0733 0.125 Uiso 1 1 calc R U . . .
H74B H 0.7808 0.6837 0.1246 0.125 Uiso 1 1 calc R U . . .
H74C H 0.8484 0.7239 0.0762 0.125 Uiso 1 1 calc R U . . .
C75 C 0.8369(4) 0.5130(5) 0.02526(16) 0.0807(14) Uani 1 1 d . . . . .
H75A H 0.7573 0.5126 0.0083 0.121 Uiso 1 1 calc R U . . .
H75B H 0.8970 0.5760 0.0133 0.121 Uiso 1 1 calc R U . . .
H75C H 0.8654 0.4343 0.0191 0.121 Uiso 1 1 calc R U . . .
C76 C 0.4464(3) 0.2115(3) 0.05545(12) 0.0483(8) Uani 1 1 d . . . . .
C77 C 0.3197(4) 0.2521(5) 0.06270(18) 0.0827(14) Uani 1 1 d . . . . .
H77A H 0.2999 0.2511 0.0973 0.124 Uiso 1 1 calc R U . . .
H77B H 0.3208 0.3340 0.0523 0.124 Uiso 1 1 calc R U . . .
H77C H 0.2575 0.1970 0.0432 0.124 Uiso 1 1 calc R U . . .
C78 C 0.4777(5) 0.2128(5) 0.00177(15) 0.0909(16) Uani 1 1 d . . . . .
H78A H 0.4142 0.1596 -0.0179 0.136 Uiso 1 1 calc R U . . .
H78B H 0.4813 0.2952 -0.0085 0.136 Uiso 1 1 calc R U . . .
H78C H 0.5576 0.1845 -0.0029 0.136 Uiso 1 1 calc R U . . .
C79 C 0.4378(5) 0.0807(4) 0.06961(16) 0.0783(14) Uani 1 1 d . . . . .
H79A H 0.4177 0.0774 0.1041 0.118 Uiso 1 1 calc R U . . .
H79B H 0.3733 0.0302 0.0494 0.118 Uiso 1 1 calc R U . . .
H79C H 0.5169 0.0510 0.0643 0.118 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 1.700(2) . ?
Ge1 C66 1.928(3) . ?
Ge1 C1 1.955(3) . ?
N1 C57 1.389(4) . ?
C1 C6 1.406(4) . ?
C1 C2 1.413(4) . ?
C2 C3 1.405(4) . ?
C2 C15 1.532(4) . ?
C3 C4 1.388(4) . ?
C3 C8 1.525(4) . ?
C4 C5 1.382(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(4) . ?
C5 C12 1.516(4) . ?
C6 C36 1.545(4) . ?
C7 C8 1.539(4) . ?
C7 C15 1.561(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.539(4) . ?
C8 C9 1.538(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.554(4) . ?
C11 C36 1.564(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.526(5) . ?
C12 C13 1.532(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.536(4) . ?
C15 C27 1.535(4) . ?
C16 C17 1.385(4) . ?
C16 C21 1.402(4) . ?
C17 C18 1.398(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.399(4) . ?
C18 C28 1.533(5) . ?
C19 C20 1.380(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.394(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.451(4) . ?
C22 C23 1.397(4) . ?
C22 C27 1.405(4) . ?
C23 C24 1.383(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.403(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.403(4) . ?
C25 C32 1.525(4) . ?
C26 C27 1.386(4) . ?
C26 H26A 0.9500 . ?
C28 C31A 1.522(7) . ?
C28 C31 1.525(7) . ?
C28 C29 1.551(6) . ?
C28 C30 1.558(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 C35 1.519(3) . ?
C32 C34A 1.522(5) . ?
C32 C35A 1.538(4) . ?
C32 C33 1.538(4) . ?
C32 C33A 1.540(5) . ?
C32 C34 1.547(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 C37 1.526(4) . ?
C36 C48 1.529(4) . ?
C37 C38 1.378(4) . ?
C37 C42 1.398(4) . ?
C38 C39 1.403(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.396(5) . ?
C39 C49 1.536(5) . ?
C40 C41 1.389(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.387(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.476(4) . ?
C43 C44 1.380(4) . ?
C43 C48 1.404(4) . ?
C44 C45 1.386(5) . ?
C44 H44A 0.9500 . ?
C45 C46 1.396(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.408(4) . ?
C46 C53 1.530(5) . ?
C47 C48 1.377(4) . ?
C47 H47A 0.9500 . ?
C49 C51 1.499(4) . ?
C49 C50 1.517(4) . ?
C49 C50A 1.518(5) . ?
C49 C52 1.528(4) . ?
C49 C52A 1.529(5) . ?
C49 C51A 1.537(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53 C56 1.523(4) . ?
C53 C54 1.524(4) . ?
C53 C55A 1.538(5) . ?
C53 C56A 1.539(5) . ?
C53 C55 1.546(4) . ?
C53 C54A 1.549(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57 C58 1.407(4) . ?
C57 C62 1.420(4) . ?
C58 C59 1.388(4) . ?
C58 C63 1.503(4) . ?
C59 C60 1.394(4) . ?
C59 H59A 0.9500 . ?
C60 C61 1.391(4) . ?
C60 C64 1.500(4) . ?
C61 C62 1.386(4) . ?
C61 H61A 0.9500 . ?
C62 C65 1.510(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.394(4) . ?
C66 C71 1.394(4) . ?
C67 C68 1.390(4) . ?
C67 H67A 0.9500 . ?
C68 C69 1.395(5) . ?
C68 C72 1.541(4) . ?
C69 C70 1.397(4) . ?
C69 H69A 0.9500 . ?
C70 C71 1.397(4) . ?
C70 C76 1.530(4) . ?
C71 H71A 0.9500 . ?
C72 C73 1.518(5) . ?
C72 C74 1.531(6) . ?
C72 C75 1.536(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C78 1.523(5) . ?
C76 C77 1.531(6) . ?
C76 C79 1.535(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 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 C66 109.29(11) . . ?
N1 Ge1 C1 143.03(11) . . ?
C66 Ge1 C1 106.86(11) . . ?
C57 N1 Ge1 137.24(19) . . ?
C6 C1 C2 117.6(2) . . ?
C6 C1 Ge1 119.49(19) . . ?
C2 C1 Ge1 120.23(19) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 C15 108.2(2) . . ?
C1 C2 C15 130.6(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 C8 126.4(2) . . ?
C2 C3 C8 113.3(2) . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.7(2) . . ?
C4 C5 C12 125.9(2) . . ?
C6 C5 C12 113.4(2) . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 C36 110.7(2) . . ?
C1 C6 C36 128.3(2) . . ?
C8 C7 C15 108.4(2) . . ?
C8 C7 H7A 110.0 . . ?
C15 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
C15 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C3 C8 C7 101.5(2) . . ?
C3 C8 C10 112.7(3) . . ?
C7 C8 C10 112.7(3) . . ?
C3 C8 C9 110.7(2) . . ?
C7 C8 C9 110.2(2) . . ?
C10 C8 C9 108.9(2) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C36 109.6(2) . . ?
C12 C11 H11A 109.8 . . ?
C36 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C36 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C5 C12 C14 110.6(3) . . ?
C5 C12 C13 110.8(3) . . ?
C14 C12 C13 109.2(3) . . ?
C5 C12 C11 102.9(2) . . ?
C14 C12 C11 111.3(3) . . ?
C13 C12 C11 111.9(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C15 C16 110.1(2) . . ?
C2 C15 C27 125.0(2) . . ?
C16 C15 C27 101.0(2) . . ?
C2 C15 C7 101.7(2) . . ?
C16 C15 C7 111.6(2) . . ?
C27 C15 C7 107.3(2) . . ?
C17 C16 C21 120.2(3) . . ?
C17 C16 C15 129.6(2) . . ?
C21 C16 C15 110.2(2) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C19 C18 C17 117.9(3) . . ?
C19 C18 C28 120.0(3) . . ?
C17 C18 C28 122.1(3) . . ?
C20 C19 C18 122.2(3) . . ?
C20 C19 H19A 118.9 . . ?
C18 C19 H19A 118.9 . . ?
C19 C20 C21 119.2(3) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C20 C21 C16 119.6(3) . . ?
C20 C21 C22 131.8(3) . . ?
C16 C21 C22 108.5(2) . . ?
C23 C22 C27 119.7(3) . . ?
C23 C22 C21 130.6(3) . . ?
C27 C22 C21 109.7(2) . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23A 120.6 . . ?
C22 C23 H23A 120.6 . . ?
C23 C24 C25 122.7(3) . . ?
C23 C24 H24A 118.6 . . ?
C25 C24 H24A 118.6 . . ?
C26 C25 C24 117.5(3) . . ?
C26 C25 C32 122.8(3) . . ?
C24 C25 C32 119.7(2) . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C26 C27 C22 120.4(2) . . ?
C26 C27 C15 129.5(2) . . ?
C22 C27 C15 109.2(2) . . ?
C31A C28 C18 113.5(8) . . ?
C31 C28 C18 111.4(8) . . ?
C31A C28 C29 102.7(6) . . ?
C31 C28 C29 119.9(7) . . ?
C18 C28 C29 110.6(3) . . ?
C31A C28 C30 114.5(7) . . ?
C31 C28 C30 98.5(7) . . ?
C18 C28 C30 108.8(3) . . ?
C29 C28 C30 106.2(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C31A H31D 109.5 . . ?
C28 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C28 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C35 C32 C25 112.1(3) . . ?
C34A C32 C25 116.8(7) . . ?
C34A C32 C35A 108.7(4) . . ?
C25 C32 C35A 112.1(7) . . ?
C35 C32 C33 108.7(2) . . ?
C25 C32 C33 112.6(3) . . ?
C34A C32 C33A 108.5(4) . . ?
C25 C32 C33A 103.0(6) . . ?
C35A C32 C33A 107.3(4) . . ?
C35 C32 C34 108.6(2) . . ?
C25 C32 C34 108.3(3) . . ?
C33 C32 C34 106.4(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C33A H33D 109.5 . . ?
C32 C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32 C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32 C34A H34D 109.5 . . ?
C32 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32 C35A H35D 109.5 . . ?
C32 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C32 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C37 C36 C48 101.1(2) . . ?
C37 C36 C6 113.3(2) . . ?
C48 C36 C6 115.6(2) . . ?
C37 C36 C11 111.9(2) . . ?
C48 C36 C11 112.4(2) . . ?
C6 C36 C11 102.9(2) . . ?
C38 C37 C42 120.3(3) . . ?
C38 C37 C36 128.3(3) . . ?
C42 C37 C36 111.2(3) . . ?
C37 C38 C39 120.4(3) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C40 C39 C38 118.0(3) . . ?
C40 C39 C49 121.9(3) . . ?
C38 C39 C49 120.0(3) . . ?
C41 C40 C39 122.3(3) . . ?
C41 C40 H40A 118.9 . . ?
C39 C40 H40A 118.9 . . ?
C42 C41 C40 118.3(3) . . ?
C42 C41 H41A 120.8 . . ?
C40 C41 H41A 120.8 . . ?
C41 C42 C37 120.6(3) . . ?
C41 C42 C43 130.8(3) . . ?
C37 C42 C43 108.4(2) . . ?
C44 C43 C48 119.8(3) . . ?
C44 C43 C42 131.4(3) . . ?
C48 C43 C42 108.4(3) . . ?
C43 C44 C45 119.1(3) . . ?
C43 C44 H44A 120.4 . . ?
C45 C44 H44A 120.4 . . ?
C44 C45 C46 122.3(3) . . ?
C44 C45 H45A 118.9 . . ?
C46 C45 H45A 118.9 . . ?
C45 C46 C47 117.7(3) . . ?
C45 C46 C53 121.4(3) . . ?
C47 C46 C53 120.6(3) . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C43 120.7(3) . . ?
C47 C48 C36 128.0(3) . . ?
C43 C48 C36 110.8(3) . . ?
C51 C49 C50 110.8(3) . . ?
C51 C49 C52 109.4(3) . . ?
C50 C49 C52 108.1(3) . . ?
C50A C49 C52A 108.3(4) . . ?
C50A C49 C51A 107.5(4) . . ?
C52A C49 C51A 106.8(4) . . ?
C51 C49 C39 109.4(3) . . ?
C50 C49 C39 108.2(3) . . ?
C50A C49 C39 115.8(6) . . ?
C52 C49 C39 111.0(3) . . ?
C52A C49 C39 107.5(6) . . ?
C51A C49 C39 110.5(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C50A H50D 109.5 . . ?
C49 C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
C49 C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
C49 C51A H51D 109.5 . . ?
C49 C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
C49 C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C49 C52A H52D 109.5 . . ?
C49 C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C49 C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C56 C53 C54 110.2(3) . . ?
C56 C53 C46 112.4(3) . . ?
C54 C53 C46 111.5(3) . . ?
C46 C53 C55A 114.1(6) . . ?
C46 C53 C56A 114.6(7) . . ?
C55A C53 C56A 107.8(4) . . ?
C56 C53 C55 108.1(3) . . ?
C54 C53 C55 108.2(3) . . ?
C46 C53 C55 106.3(3) . . ?
C46 C53 C54A 105.7(6) . . ?
C55A C53 C54A 107.0(4) . . ?
C56A C53 C54A 107.1(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53 C55A H55D 109.5 . . ?
C53 C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C53 C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53 C56A H56D 109.5 . . ?
C53 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
C53 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
N1 C57 C58 126.3(2) . . ?
N1 C57 C62 115.1(2) . . ?
C58 C57 C62 118.6(2) . . ?
C59 C58 C57 119.4(2) . . ?
C59 C58 C63 120.1(3) . . ?
C57 C58 C63 120.6(2) . . ?
C58 C59 C60 122.8(3) . . ?
C58 C59 H59A 118.6 . . ?
C60 C59 H59A 118.6 . . ?
C61 C60 C59 117.2(3) . . ?
C61 C60 C64 121.2(3) . . ?
C59 C60 C64 121.6(3) . . ?
C62 C61 C60 122.2(3) . . ?
C62 C61 H61A 118.9 . . ?
C60 C61 H61A 118.9 . . ?
C61 C62 C57 119.8(3) . . ?
C61 C62 C65 120.1(2) . . ?
C57 C62 C65 120.0(2) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C71 119.4(3) . . ?
C67 C66 Ge1 122.3(2) . . ?
C71 C66 Ge1 118.2(2) . . ?
C68 C67 C66 121.5(3) . . ?
C68 C67 H67A 119.2 . . ?
C66 C67 H67A 119.2 . . ?
C67 C68 C69 117.4(3) . . ?
C67 C68 C72 120.3(3) . . ?
C69 C68 C72 122.2(3) . . ?
C70 C69 C68 123.2(3) . . ?
C70 C69 H69A 118.4 . . ?
C68 C69 H69A 118.4 . . ?
C69 C70 C71 117.4(3) . . ?
C69 C70 C76 123.2(3) . . ?
C71 C70 C76 119.3(3) . . ?
C66 C71 C70 121.1(3) . . ?
C66 C71 H71A 119.4 . . ?
C70 C71 H71A 119.4 . . ?
C73 C72 C74 107.4(4) . . ?
C73 C72 C75 108.7(3) . . ?
C74 C72 C75 108.5(4) . . ?
C73 C72 C68 111.5(3) . . ?
C74 C72 C68 108.6(3) . . ?
C75 C72 C68 111.9(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C78 C76 C70 112.4(3) . . ?
C78 C76 C77 109.7(4) . . ?
C70 C76 C77 109.2(3) . . ?
C78 C76 C79 107.8(3) . . ?
C70 C76 C79 110.2(3) . . ?
C77 C76 C79 107.4(4) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?

_refine_diff_density_max         0.607
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.065



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2217379'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H91 Cl Ge N4'
_chemical_formula_weight         1168.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.4216(10)
_cell_length_b                   17.8327(16)
_cell_length_c                   21.2462(16)
_cell_angle_alpha                86.176(4)
_cell_angle_beta                 82.097(4)
_cell_angle_gamma                76.433(5)
_cell_volume                     3799.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    137(2)
_cell_measurement_reflns_used    9387
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      53.88

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.760
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      137(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58815
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.824
_diffrn_reflns_theta_max         54.108
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13849
_reflns_number_gt                11195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+1.4446P] 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         13849
_refine_ls_number_parameters     761
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1250
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.69292(2) 0.41824(2) 0.27379(2) 0.02060(8) Uani 1 1 d . . . . .
Cl1 Cl 0.58423(5) 0.43572(4) 0.36729(2) 0.03402(14) Uani 1 1 d . . . . .
N1 N 0.64458(17) 0.33687(10) 0.24205(8) 0.0240(4) Uani 1 1 d . . . . .
N2 N 0.53028(17) 0.36180(10) 0.21201(8) 0.0252(4) Uani 1 1 d . . . . .
N3 N 0.49229(17) 0.43388(10) 0.20374(8) 0.0252(4) Uani 1 1 d . . . . .
N4 N 0.57040(17) 0.47780(10) 0.22559(8) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.88125(19) 0.41919(11) 0.26114(9) 0.0198(4) Uani 1 1 d . . . . .
C2 C 0.9459(2) 0.41720(12) 0.19743(9) 0.0214(4) Uani 1 1 d . . . . .
C3 C 1.0834(2) 0.41185(12) 0.18606(9) 0.0235(4) Uani 1 1 d . . . . .
C4 C 1.1574(2) 0.41051(13) 0.23552(9) 0.0263(5) Uani 1 1 d . . . . .
H4 H 1.2504 0.4072 0.2271 0.032 Uiso 1 1 calc R U . . .
C5 C 1.0953(2) 0.41396(12) 0.29708(9) 0.0220(4) Uani 1 1 d . . . . .
C6 C 0.95855(19) 0.41717(11) 0.31209(9) 0.0197(4) Uani 1 1 d . . . . .
C7 C 1.0611(2) 0.40644(13) 0.40972(9) 0.0244(4) Uani 1 1 d . . . . .
H7A H 1.0603 0.4418 0.4438 0.029 Uiso 1 1 calc R U . . .
H7B H 1.0818 0.3528 0.4274 0.029 Uiso 1 1 calc R U . . .
C8 C 1.1669(2) 0.41668(12) 0.35402(9) 0.0226(4) Uani 1 1 d . . . . .
C9 C 1.2910(2) 0.34966(13) 0.35414(10) 0.0293(5) Uani 1 1 d . . . . .
H9A H 1.2650 0.3005 0.3525 0.044 Uiso 1 1 calc R U . . .
H9B H 1.3316 0.3502 0.3930 0.044 Uiso 1 1 calc R U . . .
H9C H 1.3553 0.3557 0.3170 0.044 Uiso 1 1 calc R U . . .
C10 C 1.2100(2) 0.49342(13) 0.35349(10) 0.0298(5) Uani 1 1 d . . . . .
H10A H 1.2732 0.4976 0.3155 0.045 Uiso 1 1 calc R U . . .
H10B H 1.2525 0.4952 0.3916 0.045 Uiso 1 1 calc R U . . .
H10C H 1.1317 0.5364 0.3531 0.045 Uiso 1 1 calc R U . . .
C11 C 1.0203(2) 0.40802(14) 0.08346(9) 0.0286(5) Uani 1 1 d . . . . .
H11A H 1.0276 0.3559 0.0680 0.034 Uiso 1 1 calc R U . . .
H11B H 1.0162 0.4449 0.0464 0.034 Uiso 1 1 calc R U . . .
C12 C 1.1424(2) 0.40863(13) 0.11663(9) 0.0265(5) Uani 1 1 d . . . . .
C13 C 1.2493(2) 0.33333(15) 0.10511(11) 0.0379(6) Uani 1 1 d . . . . .
H13A H 1.3251 0.3341 0.1275 0.057 Uiso 1 1 calc R U . . .
H13B H 1.2791 0.3288 0.0594 0.057 Uiso 1 1 calc R U . . .
H13C H 1.2116 0.2892 0.1210 0.057 Uiso 1 1 calc R U . . .
C14 C 1.2059(2) 0.47656(15) 0.09490(10) 0.0368(6) Uani 1 1 d . . . . .
H14A H 1.1395 0.5251 0.1024 0.055 Uiso 1 1 calc R U . . .
H14B H 1.2386 0.4732 0.0494 0.055 Uiso 1 1 calc R U . . .
H14C H 1.2804 0.4750 0.1189 0.055 Uiso 1 1 calc R U . . .
C15 C 0.9204(2) 0.42494(12) 0.38474(9) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.8425(2) 0.50524(12) 0.40581(9) 0.0216(4) Uani 1 1 d . . . . .
C17 C 0.8573(2) 0.57715(12) 0.38163(9) 0.0247(5) Uani 1 1 d . . . . .
H17 H 0.9167 0.5812 0.3441 0.030 Uiso 1 1 calc R U . . .
C18 C 0.7843(2) 0.64460(12) 0.41259(9) 0.0267(5) Uani 1 1 d . . . . .
C19 C 0.6920(2) 0.63609(13) 0.46538(10) 0.0298(5) Uani 1 1 d . . . . .
H19 H 0.6397 0.6810 0.4858 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6742(2) 0.56448(13) 0.48894(9) 0.0278(5) Uani 1 1 d . . . . .
H20 H 0.6096 0.5605 0.5244 0.033 Uiso 1 1 calc R U . . .
C21 C 0.7520(2) 0.49831(12) 0.46000(9) 0.0229(4) Uani 1 1 d . . . . .
C22 C 0.7551(2) 0.41662(12) 0.47399(9) 0.0240(4) Uani 1 1 d . . . . .
C23 C 0.6848(2) 0.37980(14) 0.52190(10) 0.0304(5) Uani 1 1 d . . . . .
H23 H 0.6256 0.4086 0.5544 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7029(2) 0.30051(14) 0.52126(10) 0.0342(5) Uani 1 1 d . . . . .
H24 H 0.6542 0.2755 0.5538 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7899(2) 0.25541(14) 0.47470(10) 0.0327(5) Uani 1 1 d . . . . .
C26 C 0.8606(2) 0.29367(13) 0.42701(9) 0.0273(5) Uani 1 1 d . . . . .
H26 H 0.9208 0.2649 0.3948 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8429(2) 0.37308(12) 0.42675(9) 0.0225(4) Uani 1 1 d . . . . .
C28 C 0.8120(2) 0.72414(13) 0.39226(11) 0.0334(5) Uani 1 1 d . . . . .
C29 C 0.8722(3) 0.72631(15) 0.32251(12) 0.0493(7) Uani 1 1 d . . . . .
H29A H 0.9618 0.6927 0.3175 0.074 Uiso 1 1 calc R U . . .
H29B H 0.8773 0.7793 0.3092 0.074 Uiso 1 1 calc R U . . .
H29C H 0.8162 0.7083 0.2961 0.074 Uiso 1 1 calc R U . . .
C30 C 0.9084(4) 0.74045(18) 0.43453(15) 0.0652(10) Uani 1 1 d . . . . .
H30A H 0.8674 0.7417 0.4789 0.098 Uiso 1 1 calc R U . . .
H30B H 0.9296 0.7904 0.4216 0.098 Uiso 1 1 calc R U . . .
H30C H 0.9903 0.6997 0.4302 0.098 Uiso 1 1 calc R U . . .
C31 C 0.6827(3) 0.78745(16) 0.39954(15) 0.0563(8) Uani 1 1 d . . . . .
H31A H 0.6174 0.7740 0.3759 0.084 Uiso 1 1 calc R U . . .
H31B H 0.7014 0.8368 0.3827 0.084 Uiso 1 1 calc R U . . .
H31C H 0.6470 0.7919 0.4446 0.084 Uiso 1 1 calc R U . . .
C32 C 0.8009(3) 0.16833(15) 0.47365(11) 0.0433(6) Uani 1 1 d . . . . .
C33 C 0.9351(3) 0.12561(15) 0.43932(14) 0.0506(7) Uani 1 1 d . . . . .
H33A H 0.9425 0.1425 0.3944 0.076 Uiso 1 1 calc R U . . .
H33B H 0.9408 0.0699 0.4428 0.076 Uiso 1 1 calc R U . . .
H33C H 1.0077 0.1372 0.4589 0.076 Uiso 1 1 calc R U . . .
C34 C 0.6879(3) 0.15601(18) 0.43905(15) 0.0581(8) Uani 1 1 d . . . . .
H34A H 0.6022 0.1838 0.4605 0.087 Uiso 1 1 calc R U . . .
H34B H 0.6896 0.1008 0.4396 0.087 Uiso 1 1 calc R U . . .
H34C H 0.6996 0.1756 0.3949 0.087 Uiso 1 1 calc R U . . .
C35 C 0.7893(5) 0.13180(18) 0.54128(13) 0.0766(12) Uani 1 1 d . . . . .
H35A H 0.8576 0.1430 0.5643 0.115 Uiso 1 1 calc R U . . .
H35B H 0.8020 0.0758 0.5389 0.115 Uiso 1 1 calc R U . . .
H35C H 0.7010 0.1533 0.5638 0.115 Uiso 1 1 calc R U . . .
C36 C 0.8904(2) 0.43145(13) 0.13218(9) 0.0241(4) Uani 1 1 d . . . . .
C37 C 0.8220(2) 0.51643(13) 0.12188(9) 0.0255(5) Uani 1 1 d . . . . .
C38 C 0.8645(2) 0.58236(13) 0.13242(9) 0.0281(5) Uani 1 1 d . . . . .
H38 H 0.9406 0.5778 0.1537 0.034 Uiso 1 1 calc R U . . .
C39 C 0.7966(2) 0.65508(13) 0.11211(10) 0.0320(5) Uani 1 1 d . . . . .
C40 C 0.6782(2) 0.65981(14) 0.08555(10) 0.0342(5) Uani 1 1 d . . . . .
H40 H 0.6283 0.7091 0.0733 0.041 Uiso 1 1 calc R U . . .
C41 C 0.6323(2) 0.59485(14) 0.07677(10) 0.0327(5) Uani 1 1 d . . . . .
H41 H 0.5514 0.5998 0.0593 0.039 Uiso 1 1 calc R U . . .
C42 C 0.7055(2) 0.52235(13) 0.09370(9) 0.0267(5) Uani 1 1 d . . . . .
C43 C 0.6884(2) 0.44483(13) 0.08601(9) 0.0268(5) Uani 1 1 d . . . . .
C44 C 0.5956(2) 0.41981(14) 0.05595(10) 0.0321(5) Uani 1 1 d . . . . .
H44 H 0.5233 0.4560 0.0406 0.038 Uiso 1 1 calc R U . . .
C45 C 0.6103(2) 0.34203(15) 0.04883(10) 0.0358(6) Uani 1 1 d . . . . .
H45 H 0.5468 0.3254 0.0284 0.043 Uiso 1 1 calc R U . . .
C46 C 0.7154(2) 0.28635(14) 0.07058(10) 0.0317(5) Uani 1 1 d . . . . .
C47 C 0.8049(2) 0.31215(13) 0.10300(9) 0.0281(5) Uani 1 1 d . . . . .
H47 H 0.8757 0.2758 0.1195 0.034 Uiso 1 1 calc R U . . .
C48 C 0.7903(2) 0.39039(13) 0.11099(9) 0.0248(5) Uani 1 1 d . . . . .
C49 C 0.8473(3) 0.72894(14) 0.11527(11) 0.0381(6) Uani 1 1 d . . . . .
C50 C 0.7429(3) 0.78977(16) 0.15331(13) 0.0516(7) Uani 1 1 d . . . . .
H50A H 0.6613 0.8025 0.1329 0.077 Uiso 1 1 calc R U . . .
H50B H 0.7769 0.8363 0.1547 0.077 Uiso 1 1 calc R U . . .
H50C H 0.7236 0.7695 0.1967 0.077 Uiso 1 1 calc R U . . .
C51 C 0.8772(3) 0.76036(17) 0.04694(12) 0.0541(8) Uani 1 1 d . . . . .
H51A H 0.9469 0.7221 0.0232 0.081 Uiso 1 1 calc R U . . .
H51B H 0.9073 0.8083 0.0480 0.081 Uiso 1 1 calc R U . . .
H51C H 0.7963 0.7707 0.0261 0.081 Uiso 1 1 calc R U . . .
C52 C 0.9766(3) 0.71336(16) 0.14599(12) 0.0460(6) Uani 1 1 d . . . . .
H52A H 0.9617 0.6909 0.1890 0.069 Uiso 1 1 calc R U . . .
H52B H 1.0040 0.7620 0.1482 0.069 Uiso 1 1 calc R U . . .
H52C H 1.0466 0.6773 0.1203 0.069 Uiso 1 1 calc R U . . .
C53 C 0.7303(3) 0.20136(15) 0.05599(11) 0.0414(6) Uani 1 1 d . . . . .
C54 C 0.6023(3) 0.17524(19) 0.08402(14) 0.0615(9) Uani 1 1 d . . . . .
H54A H 0.5847 0.1841 0.1298 0.092 Uiso 1 1 calc R U . . .
H54B H 0.6139 0.1202 0.0770 0.092 Uiso 1 1 calc R U . . .
H54C H 0.5272 0.2049 0.0631 0.092 Uiso 1 1 calc R U . . .
C55 C 0.7485(3) 0.19351(18) -0.01652(12) 0.0531(7) Uani 1 1 d . . . . .
H55A H 0.6718 0.2265 -0.0343 0.080 Uiso 1 1 calc R U . . .
H55B H 0.7555 0.1397 -0.0263 0.080 Uiso 1 1 calc R U . . .
H55C H 0.8298 0.2094 -0.0352 0.080 Uiso 1 1 calc R U . . .
C56 C 0.8491(3) 0.14869(16) 0.08262(13) 0.0557(8) Uani 1 1 d . . . . .
H56A H 0.9305 0.1651 0.0649 0.084 Uiso 1 1 calc R U . . .
H56B H 0.8562 0.0954 0.0711 0.084 Uiso 1 1 calc R U . . .
H56C H 0.8372 0.1516 0.1290 0.084 Uiso 1 1 calc R U . . .
C57 C 0.6829(2) 0.25592(12) 0.25294(9) 0.0250(4) Uani 1 1 d . . . . .
C58 C 0.8152(2) 0.22025(13) 0.25860(10) 0.0294(5) Uani 1 1 d . . . . .
H58 H 0.8790 0.2506 0.2582 0.035 Uiso 1 1 calc R U . . .
C59 C 0.8536(2) 0.14037(13) 0.26474(10) 0.0334(5) Uani 1 1 d . . . . .
H59 H 0.9442 0.1172 0.2686 0.040 Uiso 1 1 calc R U . . .
C60 C 0.7645(2) 0.09293(13) 0.26543(10) 0.0331(5) Uani 1 1 d . . . . .
C61 C 0.6326(2) 0.12995(13) 0.26195(11) 0.0362(5) Uani 1 1 d . . . . .
H61 H 0.5683 0.0997 0.2635 0.043 Uiso 1 1 calc R U . . .
C62 C 0.5914(2) 0.20987(13) 0.25623(11) 0.0328(5) Uani 1 1 d . . . . .
H62 H 0.5000 0.2331 0.2546 0.039 Uiso 1 1 calc R U . . .
C63 C 0.8124(3) 0.00446(14) 0.26829(11) 0.0394(6) Uani 1 1 d . . . . .
C64 C 0.9168(3) -0.02081(16) 0.21062(13) 0.0572(8) Uani 1 1 d . . . . .
H64A H 0.9485 -0.0771 0.2125 0.086 Uiso 1 1 calc R U . . .
H64B H 0.9919 0.0034 0.2112 0.086 Uiso 1 1 calc R U . . .
H64C H 0.8766 -0.0049 0.1714 0.086 Uiso 1 1 calc R U . . .
C65 C 0.6988(3) -0.03608(15) 0.26687(15) 0.0558(8) Uani 1 1 d . . . . .
H65A H 0.6566 -0.0196 0.2282 0.084 Uiso 1 1 calc R U . . .
H65B H 0.6329 -0.0226 0.3043 0.084 Uiso 1 1 calc R U . . .
H65C H 0.7341 -0.0921 0.2672 0.084 Uiso 1 1 calc R U . . .
C66 C 0.8752(3) -0.02172(15) 0.32961(13) 0.0489(7) Uani 1 1 d . . . . .
H66A H 0.8092 -0.0051 0.3664 0.073 Uiso 1 1 calc R U . . .
H66B H 0.9516 0.0013 0.3302 0.073 Uiso 1 1 calc R U . . .
H66C H 0.9048 -0.0781 0.3313 0.073 Uiso 1 1 calc R U . . .
C67 C 0.3297(3) 0.80340(14) 0.24634(12) 0.0379(6) Uani 1 1 d . . . . .
C68 C 0.1938(3) 0.80953(16) 0.28608(14) 0.0494(7) Uani 1 1 d . . . . .
H68A H 0.1381 0.7856 0.2638 0.074 Uiso 1 1 calc R U . . .
H68B H 0.1506 0.8640 0.2924 0.074 Uiso 1 1 calc R U . . .
H68C H 0.2056 0.7829 0.3275 0.074 Uiso 1 1 calc R U . . .
C69 C 0.3086(3) 0.84209(16) 0.18066(13) 0.0544(8) Uani 1 1 d . . . . .
H69A H 0.3946 0.8363 0.1540 0.082 Uiso 1 1 calc R U . . .
H69B H 0.2673 0.8971 0.1855 0.082 Uiso 1 1 calc R U . . .
H69C H 0.2504 0.8176 0.1606 0.082 Uiso 1 1 calc R U . . .
C70 C 0.4100(3) 0.84780(15) 0.27916(14) 0.0500(7) Uani 1 1 d . . . . .
H70A H 0.4198 0.8259 0.3222 0.075 Uiso 1 1 calc R U . . .
H70B H 0.3632 0.9023 0.2814 0.075 Uiso 1 1 calc R U . . .
H70C H 0.4981 0.8436 0.2548 0.075 Uiso 1 1 calc R U . . .
C71 C 0.5127(2) 0.55769(12) 0.22914(9) 0.0236(4) Uani 1 1 d . . . . .
C72 C 0.3949(2) 0.59129(13) 0.20372(10) 0.0318(5) Uani 1 1 d . . . . .
H72 H 0.3519 0.5603 0.1830 0.038 Uiso 1 1 calc R U . . .
C73 C 0.3411(2) 0.66958(13) 0.20868(11) 0.0342(5) Uani 1 1 d . . . . .
H73 H 0.2619 0.6914 0.1904 0.041 Uiso 1 1 calc R U . . .
C74 C 0.3984(2) 0.71800(13) 0.23957(10) 0.0301(5) Uani 1 1 d . . . . .
C75 C 0.5153(2) 0.68328(13) 0.26448(11) 0.0330(5) Uani 1 1 d . . . . .
H75 H 0.5577 0.7142 0.2856 0.040 Uiso 1 1 calc R U . . .
C76 C 0.5726(2) 0.60486(13) 0.25952(10) 0.0297(5) Uani 1 1 d . . . . .
H76 H 0.6530 0.5833 0.2769 0.036 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 1.8388(17) . ?
Ge1 N4 1.8399(16) . ?
Ge1 C1 1.948(2) . ?
Ge1 Cl1 2.1505(6) . ?
N1 N2 1.395(2) . ?
N1 C57 1.417(3) . ?
N2 N3 1.261(2) . ?
N3 N4 1.394(2) . ?
N4 C71 1.413(3) . ?
C1 C2 1.425(3) . ?
C1 C6 1.429(3) . ?
C2 C3 1.402(3) . ?
C2 C36 1.557(2) . ?
C3 C4 1.382(3) . ?
C3 C12 1.518(3) . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(3) . ?
C5 C8 1.515(2) . ?
C6 C15 1.547(3) . ?
C7 C8 1.535(3) . ?
C7 C15 1.582(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.536(3) . ?
C8 C9 1.541(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.539(3) . ?
C11 C36 1.576(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.528(3) . ?
C12 C13 1.540(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C27 1.532(3) . ?
C15 C16 1.533(3) . ?
C16 C17 1.384(3) . ?
C16 C21 1.402(3) . ?
C17 C18 1.413(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.399(3) . ?
C18 C28 1.535(3) . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.461(3) . ?
C22 C23 1.391(3) . ?
C22 C27 1.402(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(3) . ?
C25 C32 1.531(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C28 C30 1.524(3) . ?
C28 C29 1.530(3) . ?
C28 C31 1.538(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.535(4) . ?
C32 C33 1.537(4) . ?
C32 C35 1.539(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 1.531(3) . ?
C36 C48 1.536(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.406(3) . ?
C38 C39 1.396(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.409(3) . ?
C39 C49 1.539(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.457(3) . ?
C43 C44 1.397(3) . ?
C43 C48 1.398(3) . ?
C44 C45 1.376(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.406(3) . ?
C46 C53 1.535(3) . ?
C47 C48 1.387(3) . ?
C47 H47 0.9500 . ?
C49 C50 1.528(4) . ?
C49 C52 1.537(4) . ?
C49 C51 1.539(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.520(4) . ?
C53 C55 1.538(3) . ?
C53 C54 1.544(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.389(3) . ?
C57 C58 1.394(3) . ?
C58 C59 1.389(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(3) . ?
C60 C63 1.539(3) . ?
C61 C62 1.391(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C65 1.530(4) . ?
C63 C66 1.534(3) . ?
C63 C64 1.538(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C74 1.530(3) . ?
C67 C68 1.530(4) . ?
C67 C69 1.535(3) . ?
C67 C70 1.535(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C76 1.394(3) . ?
C71 C72 1.397(3) . ?
C72 C73 1.382(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.399(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.389(3) . ?
C75 C76 1.390(3) . ?
C75 H75 0.9500 . ?
C76 H76 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 Ge1 N4 84.19(7) . . ?
N1 Ge1 C1 117.25(8) . . ?
N4 Ge1 C1 123.50(8) . . ?
N1 Ge1 Cl1 106.33(6) . . ?
N4 Ge1 Cl1 100.22(6) . . ?
C1 Ge1 Cl1 119.11(6) . . ?
N2 N1 C57 114.65(16) . . ?
N2 N1 Ge1 111.37(13) . . ?
C57 N1 Ge1 132.56(13) . . ?
N3 N2 N1 115.53(16) . . ?
N2 N3 N4 115.67(16) . . ?
N3 N4 C71 115.26(16) . . ?
N3 N4 Ge1 111.29(13) . . ?
C71 N4 Ge1 128.18(13) . . ?
C2 C1 C6 118.85(17) . . ?
C2 C1 Ge1 117.45(13) . . ?
C6 C1 Ge1 123.60(14) . . ?
C3 C2 C1 119.66(17) . . ?
C3 C2 C36 107.81(17) . . ?
C1 C2 C36 131.94(18) . . ?
C4 C3 C2 121.20(18) . . ?
C4 C3 C12 123.46(18) . . ?
C2 C3 C12 115.34(16) . . ?
C5 C4 C3 119.50(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 122.35(17) . . ?
C4 C5 C8 123.22(18) . . ?
C6 C5 C8 114.41(17) . . ?
C5 C6 C1 118.41(17) . . ?
C5 C6 C15 108.88(16) . . ?
C1 C6 C15 132.47(18) . . ?
C8 C7 C15 108.74(15) . . ?
C8 C7 H7A 109.9 . . ?
C15 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C15 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C5 C8 C7 101.96(15) . . ?
C5 C8 C10 110.53(16) . . ?
C7 C8 C10 113.72(17) . . ?
C5 C8 C9 110.93(16) . . ?
C7 C8 C9 110.66(17) . . ?
C10 C8 C9 108.91(17) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C36 109.17(16) . . ?
C12 C11 H11A 109.8 . . ?
C36 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C36 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C3 C12 C14 112.68(17) . . ?
C3 C12 C11 101.72(16) . . ?
C14 C12 C11 113.36(18) . . ?
C3 C12 C13 110.05(18) . . ?
C14 C12 C13 108.33(19) . . ?
C11 C12 C13 110.59(18) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C15 C16 101.20(16) . . ?
C27 C15 C6 123.95(16) . . ?
C16 C15 C6 115.12(16) . . ?
C27 C15 C7 104.13(15) . . ?
C16 C15 C7 109.22(16) . . ?
C6 C15 C7 102.32(15) . . ?
C17 C16 C21 120.66(19) . . ?
C17 C16 C15 129.33(18) . . ?
C21 C16 C15 109.86(17) . . ?
C16 C17 C18 120.23(19) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 117.8(2) . . ?
C19 C18 C28 120.7(2) . . ?
C17 C18 C28 121.4(2) . . ?
C20 C19 C18 122.3(2) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.2(2) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C16 119.7(2) . . ?
C20 C21 C22 131.30(19) . . ?
C16 C21 C22 108.97(18) . . ?
C23 C22 C27 119.8(2) . . ?
C23 C22 C21 131.4(2) . . ?
C27 C22 C21 108.74(17) . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 122.9(2) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 117.5(2) . . ?
C24 C25 C32 121.1(2) . . ?
C26 C25 C32 121.3(2) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 120.83(19) . . ?
C26 C27 C15 128.91(19) . . ?
C22 C27 C15 109.84(18) . . ?
C30 C28 C29 109.8(2) . . ?
C30 C28 C18 107.94(18) . . ?
C29 C28 C18 111.23(19) . . ?
C30 C28 C31 109.6(2) . . ?
C29 C28 C31 107.3(2) . . ?
C18 C28 C31 110.9(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C34 107.7(2) . . ?
C25 C32 C33 112.2(2) . . ?
C34 C32 C33 109.3(2) . . ?
C25 C32 C35 111.6(2) . . ?
C34 C32 C35 109.7(3) . . ?
C33 C32 C35 106.3(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C48 101.65(16) . . ?
C37 C36 C2 111.19(16) . . ?
C48 C36 C2 125.02(17) . . ?
C37 C36 C11 110.83(17) . . ?
C48 C36 C11 105.40(16) . . ?
C2 C36 C11 102.47(15) . . ?
C38 C37 C42 120.5(2) . . ?
C38 C37 C36 129.25(19) . . ?
C42 C37 C36 110.12(18) . . ?
C37 C38 C39 120.7(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 117.7(2) . . ?
C38 C39 C49 123.2(2) . . ?
C40 C39 C49 119.0(2) . . ?
C41 C40 C39 122.0(2) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C42 119.5(2) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C37 119.4(2) . . ?
C41 C42 C43 131.93(19) . . ?
C37 C42 C43 108.62(19) . . ?
C44 C43 C48 119.5(2) . . ?
C44 C43 C42 130.7(2) . . ?
C48 C43 C42 109.69(18) . . ?
C45 C44 C43 119.1(2) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 122.5(2) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C47 117.7(2) . . ?
C45 C46 C53 119.0(2) . . ?
C47 C46 C53 123.3(2) . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C43 120.76(19) . . ?
C47 C48 C36 128.28(19) . . ?
C43 C48 C36 109.59(18) . . ?
C50 C49 C52 108.4(2) . . ?
C50 C49 C39 110.7(2) . . ?
C52 C49 C39 112.1(2) . . ?
C50 C49 C51 109.7(2) . . ?
C52 C49 C51 107.6(2) . . ?
C39 C49 C51 108.29(19) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C46 112.3(2) . . ?
C56 C53 C55 108.5(2) . . ?
C46 C53 C55 108.9(2) . . ?
C56 C53 C54 109.3(2) . . ?
C46 C53 C54 109.5(2) . . ?
C55 C53 C54 108.2(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 118.3(2) . . ?
C62 C57 N1 121.26(19) . . ?
C58 C57 N1 120.37(19) . . ?
C59 C58 C57 120.0(2) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 122.6(2) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 H59 118.7 . . ?
C61 C60 C59 116.3(2) . . ?
C61 C60 C63 122.7(2) . . ?
C59 C60 C63 121.0(2) . . ?
C60 C61 C62 122.2(2) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C57 C62 C61 120.5(2) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C65 C63 C66 108.2(2) . . ?
C65 C63 C64 108.1(2) . . ?
C66 C63 C64 109.3(2) . . ?
C65 C63 C60 112.2(2) . . ?
C66 C63 C60 109.86(19) . . ?
C64 C63 C60 109.2(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C74 C67 C68 108.7(2) . . ?
C74 C67 C69 110.2(2) . . ?
C68 C67 C69 108.6(2) . . ?
C74 C67 C70 112.5(2) . . ?
C68 C67 C70 108.3(2) . . ?
C69 C67 C70 108.3(2) . . ?
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 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 118.3(2) . . ?
C76 C71 N4 119.83(18) . . ?
C72 C71 N4 121.81(18) . . ?
C73 C72 C71 120.0(2) . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 122.8(2) . . ?
C72 C73 H73 118.6 . . ?
C74 C73 H73 118.6 . . ?
C75 C74 C73 116.2(2) . . ?
C75 C74 C67 123.7(2) . . ?
C73 C74 C67 120.1(2) . . ?
C74 C75 C76 122.3(2) . . ?
C74 C75 H75 118.9 . . ?
C76 C75 H75 118.9 . . ?
C75 C76 C71 120.4(2) . . ?
C75 C76 H76 119.8 . . ?
C71 C76 H76 119.8 . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.060




####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2217382'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H90 Ge Li N O'
_chemical_formula_weight         1052.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0011 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   12.7185(7)
_cell_length_b                   15.0410(9)
_cell_length_c                   17.9978(10)
_cell_angle_alpha                82.265(3)
_cell_angle_beta                 73.454(2)
_cell_angle_gamma                80.240(2)
_cell_volume                     3239.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    138(2)
_cell_measurement_reflns_used    9098
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      53.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      138(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56006
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.237
_diffrn_reflns_theta_max         54.075
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11882
_reflns_number_gt                9537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²+1.2213P] 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         11882
_refine_ls_number_parameters     715
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.048
_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 0.32022(2) 0.55471(2) 0.19210(2) 0.02205(9) Uani 1 1 d . . . . .
Li1 Li 0.5501(3) 0.4585(3) 0.1495(2) 0.0381(9) Uani 1 1 d . . . . .
N1 N 0.46370(13) 0.57607(12) 0.15636(10) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.23532(15) 0.59071(13) 0.29891(11) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.29203(15) 0.59578(13) 0.35576(12) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.23525(16) 0.62585(13) 0.42891(12) 0.0228(4) Uani 1 1 d . . . . .
C4 C 0.12244(17) 0.65248(14) 0.44841(12) 0.0263(5) Uani 1 1 d . . . . .
H4 H 0.0856 0.6762 0.4969 0.032 Uiso 1 1 calc R U . . .
C5 C 0.06412(16) 0.64418(13) 0.39678(12) 0.0225(4) Uani 1 1 d . . . . .
C6 C 0.11844(15) 0.61364(13) 0.32320(11) 0.0204(4) Uani 1 1 d . . . . .
C7 C 0.41444(17) 0.56814(15) 0.44107(12) 0.0284(5) Uani 1 1 d . . . . .
H7A H 0.4204 0.5049 0.4650 0.034 Uiso 1 1 calc R U . . .
H7B H 0.4783 0.5953 0.4447 0.034 Uiso 1 1 calc R U . . .
C8 C 0.30627(17) 0.62211(15) 0.48407(12) 0.0274(5) Uani 1 1 d . . . . .
C9 C 0.3185(2) 0.71676(17) 0.49931(15) 0.0412(6) Uani 1 1 d . . . . .
H9A H 0.3633 0.7118 0.5363 0.062 Uiso 1 1 calc R U . . .
H9B H 0.2451 0.7499 0.5212 0.062 Uiso 1 1 calc R U . . .
H9C H 0.3549 0.7493 0.4503 0.062 Uiso 1 1 calc R U . . .
C10 C 0.25746(19) 0.57060(17) 0.56259(13) 0.0352(5) Uani 1 1 d . . . . .
H10A H 0.2467 0.5102 0.5540 0.053 Uiso 1 1 calc R U . . .
H10B H 0.1861 0.6039 0.5885 0.053 Uiso 1 1 calc R U . . .
H10C H 0.3084 0.5648 0.5954 0.053 Uiso 1 1 calc R U . . .
C11 C -0.08050(16) 0.61991(14) 0.34787(12) 0.0248(5) Uani 1 1 d . . . . .
H11A H -0.1413 0.6576 0.3293 0.030 Uiso 1 1 calc R U . . .
H11B H -0.1018 0.5587 0.3661 0.030 Uiso 1 1 calc R U . . .
C12 C -0.06120(16) 0.66228(14) 0.41458(12) 0.0246(5) Uani 1 1 d . . . . .
C13 C -0.10397(18) 0.76442(15) 0.41602(14) 0.0328(5) Uani 1 1 d . . . . .
H13A H -0.0839 0.7881 0.4575 0.049 Uiso 1 1 calc R U . . .
H13B H -0.1847 0.7739 0.4257 0.049 Uiso 1 1 calc R U . . .
H13C H -0.0705 0.7962 0.3658 0.049 Uiso 1 1 calc R U . . .
C14 C -0.11679(17) 0.61494(16) 0.49353(13) 0.0310(5) Uani 1 1 d . . . . .
H14A H -0.0867 0.5505 0.4956 0.047 Uiso 1 1 calc R U . . .
H14B H -0.1968 0.6216 0.5002 0.047 Uiso 1 1 calc R U . . .
H14C H -0.1023 0.6425 0.5353 0.047 Uiso 1 1 calc R U . . .
C15 C 0.02935(15) 0.61332(13) 0.27967(12) 0.0212(4) Uani 1 1 d . . . . .
C16 C 0.01960(15) 0.69174(14) 0.21741(12) 0.0223(4) Uani 1 1 d . . . . .
C17 C 0.03263(16) 0.78066(14) 0.21660(12) 0.0241(4) Uani 1 1 d . . . . .
H17 H 0.0553 0.7990 0.2574 0.029 Uiso 1 1 calc R U . . .
C18 C 0.01282(17) 0.84464(14) 0.15616(13) 0.0280(5) Uani 1 1 d . . . . .
C19 C -0.01960(18) 0.81399(15) 0.09718(13) 0.0316(5) Uani 1 1 d . . . . .
H19 H -0.0350 0.8565 0.0563 0.038 Uiso 1 1 calc R U . . .
C20 C -0.03012(17) 0.72410(15) 0.09603(13) 0.0297(5) Uani 1 1 d . . . . .
H20 H -0.0515 0.7053 0.0548 0.036 Uiso 1 1 calc R U . . .
C21 C -0.00901(16) 0.66178(14) 0.15615(12) 0.0241(5) Uani 1 1 d . . . . .
C22 C -0.00387(16) 0.56332(14) 0.16850(12) 0.0240(5) Uani 1 1 d . . . . .
C23 C -0.02143(17) 0.49958(15) 0.12510(13) 0.0300(5) Uani 1 1 d . . . . .
H23 H -0.0424 0.5185 0.0782 0.036 Uiso 1 1 calc R U . . .
C24 C -0.00804(18) 0.40870(15) 0.15113(13) 0.0306(5) Uani 1 1 d . . . . .
H24 H -0.0194 0.3658 0.1210 0.037 Uiso 1 1 calc R U . . .
C25 C 0.02162(16) 0.37761(14) 0.22027(13) 0.0278(5) Uani 1 1 d . . . . .
C26 C 0.03799(16) 0.44200(14) 0.26367(12) 0.0246(5) Uani 1 1 d . . . . .
H26 H 0.0566 0.4231 0.3114 0.030 Uiso 1 1 calc R U . . .
C27 C 0.02722(15) 0.53325(14) 0.23748(12) 0.0227(4) Uani 1 1 d . . . . .
C28 C 0.03635(17) 0.27594(15) 0.24583(14) 0.0315(5) Uani 1 1 d . . . . .
C29 C 0.1310(2) 0.22836(17) 0.18452(17) 0.0486(7) Uani 1 1 d . . . . .
H29A H 0.1992 0.2538 0.1789 0.073 Uiso 1 1 calc R U . . .
H29B H 0.1125 0.2374 0.1345 0.073 Uiso 1 1 calc R U . . .
H29C H 0.1420 0.1634 0.2009 0.073 Uiso 1 1 calc R U . . .
C30 C 0.0644(2) 0.25475(16) 0.32424(15) 0.0415(6) Uani 1 1 d . . . . .
H30A H 0.1335 0.2777 0.3206 0.062 Uiso 1 1 calc R U . . .
H30B H 0.0733 0.1891 0.3376 0.062 Uiso 1 1 calc R U . . .
H30C H 0.0044 0.2839 0.3646 0.062 Uiso 1 1 calc R U . . .
C31 C -0.07181(19) 0.23759(16) 0.25449(16) 0.0412(6) Uani 1 1 d . . . . .
H31A H -0.0620 0.1725 0.2707 0.062 Uiso 1 1 calc R U . . .
H31B H -0.0903 0.2474 0.2045 0.062 Uiso 1 1 calc R U . . .
H31C H -0.1319 0.2685 0.2938 0.062 Uiso 1 1 calc R U . . .
C32 C 0.02641(19) 0.94422(15) 0.15389(14) 0.0338(5) Uani 1 1 d . . . . .
C33 C 0.0594(2) 0.96361(16) 0.22478(16) 0.0443(6) Uani 1 1 d . . . . .
H33A H 0.1303 0.9270 0.2265 0.067 Uiso 1 1 calc R U . . .
H33B H 0.0023 0.9483 0.2723 0.067 Uiso 1 1 calc R U . . .
H33C H 0.0666 1.0280 0.2211 0.067 Uiso 1 1 calc R U . . .
C34 C -0.0834(2) 1.00417(17) 0.15291(18) 0.0501(7) Uani 1 1 d . . . . .
H34A H -0.0745 1.0679 0.1514 0.075 Uiso 1 1 calc R U . . .
H34B H -0.1408 0.9879 0.1999 0.075 Uiso 1 1 calc R U . . .
H34C H -0.1053 0.9950 0.1068 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1165(2) 0.96925(18) 0.08027(17) 0.0527(7) Uani 1 1 d . . . . .
H35A H 0.1237 1.0335 0.0776 0.079 Uiso 1 1 calc R U . . .
H35B H 0.0960 0.9578 0.0342 0.079 Uiso 1 1 calc R U . . .
H35C H 0.1872 0.9324 0.0820 0.079 Uiso 1 1 calc R U . . .
C36 C 0.41581(16) 0.56944(14) 0.35301(12) 0.0230(4) Uani 1 1 d . . . . .
C37 C 0.47425(16) 0.47662(14) 0.32859(12) 0.0238(4) Uani 1 1 d . . . . .
C38 C 0.43814(17) 0.39364(14) 0.35376(12) 0.0263(5) Uani 1 1 d . . . . .
H38 H 0.3637 0.3909 0.3834 0.032 Uiso 1 1 calc R U . . .
C39 C 0.51032(17) 0.31299(14) 0.33611(12) 0.0275(5) Uani 1 1 d . . . . .
C40 C 0.61914(17) 0.31997(15) 0.29257(12) 0.0278(5) Uani 1 1 d . . . . .
H40 H 0.6687 0.2662 0.2793 0.033 Uiso 1 1 calc R U . . .
C41 C 0.65723(17) 0.40357(14) 0.26794(12) 0.0264(5) Uani 1 1 d . . . . .
H41 H 0.7319 0.4065 0.2390 0.032 Uiso 1 1 calc R U . . .
C42 C 0.58445(16) 0.48251(14) 0.28636(12) 0.0239(4) Uani 1 1 d . . . . .
C43 C 0.60106(16) 0.57789(14) 0.27267(12) 0.0244(5) Uani 1 1 d . . . . .
C44 C 0.69505(17) 0.61880(15) 0.23655(13) 0.0290(5) Uani 1 1 d . . . . .
H44 H 0.7634 0.5833 0.2144 0.035 Uiso 1 1 calc R U . . .
C45 C 0.68756(17) 0.71186(15) 0.23329(13) 0.0320(5) Uani 1 1 d . . . . .
H45 H 0.7522 0.7396 0.2092 0.038 Uiso 1 1 calc R U . . .
C46 C 0.58859(17) 0.76661(15) 0.26403(13) 0.0299(5) Uani 1 1 d . . . . .
C47 C 0.49413(17) 0.72391(14) 0.30009(12) 0.0269(5) Uani 1 1 d . . . . .
H47 H 0.4253 0.7594 0.3212 0.032 Uiso 1 1 calc R U . . .
C48 C 0.50069(16) 0.63098(14) 0.30506(12) 0.0237(4) Uani 1 1 d . . . . .
C49 C 0.58767(19) 0.86864(16) 0.26221(15) 0.0370(6) Uani 1 1 d . . . . .
C50 C 0.6399(2) 0.90861(19) 0.17863(16) 0.0514(7) Uani 1 1 d . . . . .
H50A H 0.7168 0.8801 0.1609 0.077 Uiso 1 1 calc R U . . .
H50B H 0.6380 0.9741 0.1782 0.077 Uiso 1 1 calc R U . . .
H50C H 0.5979 0.8970 0.1438 0.077 Uiso 1 1 calc R U . . .
C51 C 0.4704(2) 0.91893(18) 0.2893(2) 0.0609(9) Uani 1 1 d . . . . .
H51A H 0.4250 0.9056 0.2575 0.091 Uiso 1 1 calc R U . . .
H51B H 0.4732 0.9843 0.2838 0.091 Uiso 1 1 calc R U . . .
H51C H 0.4379 0.8992 0.3440 0.091 Uiso 1 1 calc R U . . .
C52 C 0.6570(2) 0.88455(18) 0.31506(17) 0.0482(7) Uani 1 1 d . . . . .
H52A H 0.6237 0.8610 0.3686 0.072 Uiso 1 1 calc R U . . .
H52B H 0.6591 0.9496 0.3134 0.072 Uiso 1 1 calc R U . . .
H52C H 0.7325 0.8532 0.2970 0.072 Uiso 1 1 calc R U . . .
C53 C 0.46869(19) 0.22104(15) 0.36622(14) 0.0348(5) Uani 1 1 d . . . . .
C54 C 0.3755(3) 0.2117(2) 0.3317(2) 0.0741(11) Uani 1 1 d . . . . .
H54A H 0.4045 0.2097 0.2752 0.111 Uiso 1 1 calc R U . . .
H54B H 0.3173 0.2636 0.3429 0.111 Uiso 1 1 calc R U . . .
H54C H 0.3448 0.1556 0.3547 0.111 Uiso 1 1 calc R U . . .
C55 C 0.4233(2) 0.21549(18) 0.45540(16) 0.0518(7) Uani 1 1 d . . . . .
H55A H 0.3948 0.1577 0.4742 0.078 Uiso 1 1 calc R U . . .
H55B H 0.3635 0.2655 0.4700 0.078 Uiso 1 1 calc R U . . .
H55C H 0.4829 0.2197 0.4788 0.078 Uiso 1 1 calc R U . . .
C56 C 0.5603(2) 0.14216(17) 0.34870(19) 0.0592(8) Uani 1 1 d . . . . .
H56A H 0.5310 0.0855 0.3715 0.089 Uiso 1 1 calc R U . . .
H56B H 0.6199 0.1493 0.3710 0.089 Uiso 1 1 calc R U . . .
H56C H 0.5894 0.1405 0.2922 0.089 Uiso 1 1 calc R U . . .
C57 C 0.49737(16) 0.65504(15) 0.11469(12) 0.0258(5) Uani 1 1 d . . . . .
C58 C 0.43873(17) 0.74431(15) 0.11948(12) 0.0282(5) Uani 1 1 d . . . . .
C59 C 0.48307(19) 0.81693(16) 0.07100(14) 0.0362(6) Uani 1 1 d . . . . .
H59 H 0.4405 0.8753 0.0751 0.043 Uiso 1 1 calc R U . . .
C60 C 0.5860(2) 0.80854(17) 0.01711(15) 0.0431(6) Uani 1 1 d . . . . .
C61 C 0.6463(2) 0.72285(17) 0.01471(14) 0.0395(6) Uani 1 1 d . . . . .
H61 H 0.7183 0.7148 -0.0201 0.047 Uiso 1 1 calc R U . . .
C62 C 0.60572(17) 0.64805(16) 0.06108(13) 0.0311(5) Uani 1 1 d . . . . .
C63 C 0.32904(17) 0.76698(15) 0.17831(13) 0.0305(5) Uani 1 1 d . . . . .
H63A H 0.2691 0.7549 0.1585 0.046 Uiso 1 1 calc R U . . .
H63B H 0.3183 0.8311 0.1872 0.046 Uiso 1 1 calc R U . . .
H63C H 0.3285 0.7296 0.2274 0.046 Uiso 1 1 calc R U . . .
C64 C 0.6300(3) 0.8896(2) -0.03439(18) 0.0659(9) Uani 1 1 d . . . . .
H64A H 0.5949 0.9038 -0.0773 0.099 Uiso 1 1 calc R U . . .
H64B H 0.7103 0.8758 -0.0555 0.099 Uiso 1 1 calc R U . . .
H64C H 0.6132 0.9419 -0.0037 0.099 Uiso 1 1 calc R U . . .
C65 C 0.67676(18) 0.55735(16) 0.05322(14) 0.0370(6) Uani 1 1 d . . . . .
H65A H 0.7483 0.5644 0.0155 0.055 Uiso 1 1 calc R U . . .
H65B H 0.6396 0.5159 0.0352 0.055 Uiso 1 1 calc R U . . .
H65C H 0.6888 0.5327 0.1039 0.055 Uiso 1 1 calc R U . . .
O1 O 0.62054(13) 0.34419(11) 0.10516(9) 0.0385(4) Uani 1 1 d . U . . .
C66 C 0.7389(2) 0.31477(17) 0.08717(15) 0.0432(5) Uani 0.5 1 d D U P A 1
H66A H 0.7716 0.3373 0.1236 0.052 Uiso 0.5 1 calc R U P A 1
H66B H 0.7759 0.3371 0.0333 0.052 Uiso 0.5 1 calc R U P A 1
C66A C 0.7389(2) 0.31477(17) 0.08717(15) 0.0432(5) Uani 0.5 1 d . U P A 2
H66C H 0.7658 0.3108 0.1342 0.052 Uiso 0.5 1 calc R U P A 2
H66D H 0.7795 0.3572 0.0465 0.052 Uiso 0.5 1 calc R U P A 2
C67 C 0.7509(5) 0.2125(2) 0.0962(3) 0.0486(11) Uani 0.5 1 d D U P A 1
H67A H 0.7304 0.1878 0.1515 0.058 Uiso 0.5 1 calc R U P A 1
H67B H 0.8262 0.1845 0.0697 0.058 Uiso 0.5 1 calc R U P A 1
C68 C 0.6654(4) 0.2034(4) 0.0543(3) 0.0454(11) Uani 0.5 1 d D U P A 1
H68A H 0.6442 0.1416 0.0649 0.054 Uiso 0.5 1 calc R U P A 1
H68B H 0.6937 0.2172 -0.0026 0.054 Uiso 0.5 1 calc R U P A 1
C67A C 0.7541(5) 0.2217(3) 0.0580(4) 0.0564(12) Uani 0.5 1 d D U P A 2
H67C H 0.7761 0.2266 0.0004 0.068 Uiso 0.5 1 calc R U P A 2
H67D H 0.8127 0.1807 0.0768 0.068 Uiso 0.5 1 calc R U P A 2
C68A C 0.6446(4) 0.1848(3) 0.0892(4) 0.0551(12) Uani 0.5 1 d D U P A 2
H68C H 0.6361 0.1538 0.1423 0.066 Uiso 0.5 1 calc R U P A 2
H68D H 0.6343 0.1434 0.0543 0.066 Uiso 0.5 1 calc R U P A 2
C69 C 0.5676(2) 0.27369(17) 0.08892(17) 0.0480(6) Uani 0.5 1 d D U P A 1
H69A H 0.5238 0.2973 0.0512 0.058 Uiso 0.5 1 calc R U P A 1
H69B H 0.5185 0.2476 0.1371 0.058 Uiso 0.5 1 calc R U P A 1
C69A C 0.5676(2) 0.27369(17) 0.08892(17) 0.0480(6) Uani 0.5 1 d . . P A 2
H69C H 0.5519 0.2888 0.0375 0.058 Uiso 0.5 1 calc R U P A 2
H69D H 0.4966 0.2684 0.1290 0.058 Uiso 0.5 1 calc R U P A 2
C70 C 0.33283(18) 0.42225(15) 0.19545(14) 0.0327(5) Uani 1 1 d . . . . .
H70A H 0.3497 0.4045 0.1424 0.049 Uiso 1 1 calc R U . . .
H70B H 0.2627 0.4022 0.2265 0.049 Uiso 1 1 calc R U . . .
H70C H 0.3924 0.3940 0.2190 0.049 Uiso 1 1 calc R U . . .
C71 C 0.25327(17) 0.59984(16) 0.10709(12) 0.0300(5) Uani 1 1 d . . . . .
H71A H 0.2062 0.6577 0.1187 0.045 Uiso 1 1 calc R U . . .
H71B H 0.2083 0.5558 0.1010 0.045 Uiso 1 1 calc R U . . .
H71C H 0.3116 0.6087 0.0587 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 1.8226(16) . ?
Ge1 C71 1.948(2) . ?
Ge1 C70 1.966(2) . ?
Ge1 C1 2.014(2) . ?
Ge1 Li1 2.969(4) . ?
Li1 N1 1.917(4) . ?
Li1 O1 1.958(4) . ?
Li1 C42 2.700(5) . ?
N1 C57 1.381(3) . ?
C1 C6 1.420(3) . ?
C1 C2 1.426(3) . ?
C2 C3 1.403(3) . ?
C2 C36 1.545(3) . ?
C3 C4 1.378(3) . ?
C3 C8 1.511(3) . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(3) . ?
C5 C12 1.518(3) . ?
C6 C15 1.551(3) . ?
C7 C8 1.528(3) . ?
C7 C36 1.577(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.526(3) . ?
C8 C10 1.533(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.528(3) . ?
C11 C15 1.574(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.534(3) . ?
C12 C13 1.541(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C27 1.515(3) . ?
C15 C16 1.528(3) . ?
C16 C17 1.373(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.402(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(3) . ?
C18 C32 1.530(3) . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.461(3) . ?
C22 C23 1.397(3) . ?
C22 C27 1.404(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 C28 1.532(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C28 C29 1.531(3) . ?
C28 C30 1.532(3) . ?
C28 C31 1.540(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.528(4) . ?
C32 C34 1.532(3) . ?
C32 C35 1.535(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 1.524(3) . ?
C36 C48 1.536(3) . ?
C37 C38 1.378(3) . ?
C37 C42 1.403(3) . ?
C38 C39 1.405(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(3) . ?
C39 C53 1.539(3) . ?
C40 C41 1.395(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.463(3) . ?
C43 C44 1.389(3) . ?
C43 C48 1.401(3) . ?
C44 C45 1.381(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.394(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.408(3) . ?
C46 C49 1.529(3) . ?
C47 C48 1.378(3) . ?
C47 H47 0.9500 . ?
C49 C51 1.528(3) . ?
C49 C52 1.533(3) . ?
C49 C50 1.545(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.512(3) . ?
C53 C54 1.520(3) . ?
C53 C55 1.539(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.422(3) . ?
C57 C62 1.436(3) . ?
C58 C59 1.394(3) . ?
C58 C63 1.509(3) . ?
C59 C60 1.387(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(4) . ?
C60 C64 1.514(3) . ?
C61 C62 1.388(3) . ?
C61 H61 0.9500 . ?
C62 C65 1.503(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O1 C66A 1.449(3) . ?
O1 C66 1.449(3) . ?
O1 C69A 1.450(3) . ?
O1 C69 1.450(3) . ?
C66 C67 1.510(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66A C67A 1.523(4) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C67 C68 1.522(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.531(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C67A C68A 1.515(4) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C68A C69A 1.518(4) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 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 C71 105.56(8) . . ?
N1 Ge1 C70 103.18(8) . . ?
C71 Ge1 C70 104.27(10) . . ?
N1 Ge1 C1 117.44(8) . . ?
C71 Ge1 C1 117.13(8) . . ?
C70 Ge1 C1 107.63(9) . . ?
N1 Ge1 Li1 38.55(10) . . ?
C71 Ge1 Li1 116.88(10) . . ?
C70 Ge1 Li1 64.76(10) . . ?
C1 Ge1 Li1 125.52(10) . . ?
N1 Li1 O1 157.6(2) . . ?
N1 Li1 C42 85.99(16) . . ?
O1 Li1 C42 116.37(18) . . ?
N1 Li1 Ge1 36.34(9) . . ?
O1 Li1 Ge1 135.12(19) . . ?
C42 Li1 Ge1 92.70(13) . . ?
C57 N1 Ge1 124.71(14) . . ?
C57 N1 Li1 125.49(18) . . ?
Ge1 N1 Li1 105.12(15) . . ?
C6 C1 C2 115.36(18) . . ?
C6 C1 Ge1 124.16(15) . . ?
C2 C1 Ge1 120.48(14) . . ?
C3 C2 C1 121.41(17) . . ?
C3 C2 C36 108.42(17) . . ?
C1 C2 C36 130.14(18) . . ?
C4 C3 C2 121.25(18) . . ?
C4 C3 C8 123.85(18) . . ?
C2 C3 C8 114.84(17) . . ?
C5 C4 C3 119.02(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.05(18) . . ?
C4 C5 C12 123.99(18) . . ?
C6 C5 C12 114.90(17) . . ?
C5 C6 C1 121.72(18) . . ?
C5 C6 C15 107.81(16) . . ?
C1 C6 C15 130.45(18) . . ?
C8 C7 C36 108.96(16) . . ?
C8 C7 H7A 109.9 . . ?
C36 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C36 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C3 C8 C9 111.66(18) . . ?
C3 C8 C7 101.75(17) . . ?
C9 C8 C7 114.01(18) . . ?
C3 C8 C10 111.44(17) . . ?
C9 C8 C10 108.06(19) . . ?
C7 C8 C10 109.89(18) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.84(16) . . ?
C12 C11 H11A 109.9 . . ?
C15 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
C15 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C5 C12 C11 101.07(16) . . ?
C5 C12 C14 111.68(16) . . ?
C11 C12 C14 110.93(17) . . ?
C5 C12 C13 111.55(17) . . ?
C11 C12 C13 113.74(17) . . ?
C14 C12 C13 107.86(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C15 C16 101.20(16) . . ?
C27 C15 C6 121.87(16) . . ?
C16 C15 C6 116.34(16) . . ?
C27 C15 C11 105.70(16) . . ?
C16 C15 C11 109.02(15) . . ?
C6 C15 C11 101.99(15) . . ?
C17 C16 C21 120.94(18) . . ?
C17 C16 C15 129.05(19) . . ?
C21 C16 C15 110.00(17) . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 117.4(2) . . ?
C19 C18 C32 120.79(19) . . ?
C17 C18 C32 121.8(2) . . ?
C20 C19 C18 122.6(2) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C16 119.3(2) . . ?
C20 C21 C22 132.2(2) . . ?
C16 C21 C22 108.42(17) . . ?
C23 C22 C27 119.01(19) . . ?
C23 C22 C21 132.36(19) . . ?
C27 C22 C21 108.61(18) . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 122.4(2) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C24 117.8(2) . . ?
C26 C25 C28 122.1(2) . . ?
C24 C25 C28 120.1(2) . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.95(19) . . ?
C26 C27 C15 128.22(19) . . ?
C22 C27 C15 110.28(17) . . ?
C29 C28 C30 108.0(2) . . ?
C29 C28 C25 108.88(18) . . ?
C30 C28 C25 112.87(19) . . ?
C29 C28 C31 110.1(2) . . ?
C30 C28 C31 107.28(19) . . ?
C25 C28 C31 109.68(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C18 112.25(18) . . ?
C33 C32 C34 107.5(2) . . ?
C18 C32 C34 109.64(19) . . ?
C33 C32 C35 108.6(2) . . ?
C18 C32 C35 109.1(2) . . ?
C34 C32 C35 109.7(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C48 101.33(16) . . ?
C37 C36 C2 119.18(17) . . ?
C48 C36 C2 120.02(16) . . ?
C37 C36 C7 105.43(16) . . ?
C48 C36 C7 107.27(16) . . ?
C2 C36 C7 102.42(16) . . ?
C38 C37 C42 120.78(19) . . ?
C38 C37 C36 128.11(19) . . ?
C42 C37 C36 110.06(17) . . ?
C37 C38 C39 120.69(19) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 117.86(19) . . ?
C40 C39 C53 122.4(2) . . ?
C38 C39 C53 119.74(19) . . ?
C41 C40 C39 122.0(2) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C40 119.16(19) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C37 119.50(19) . . ?
C41 C42 C43 131.66(19) . . ?
C37 C42 C43 108.78(18) . . ?
C41 C42 Li1 79.67(15) . . ?
C37 C42 Li1 93.85(15) . . ?
C43 C42 Li1 100.28(15) . . ?
C44 C43 C48 120.0(2) . . ?
C44 C43 C42 131.22(19) . . ?
C48 C43 C42 108.81(17) . . ?
C45 C44 C43 119.0(2) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 122.4(2) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C47 117.8(2) . . ?
C45 C46 C49 119.57(19) . . ?
C47 C46 C49 122.6(2) . . ?
C48 C47 C46 120.54(19) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C43 120.34(18) . . ?
C47 C48 C36 129.37(19) . . ?
C43 C48 C36 109.64(18) . . ?
C51 C49 C46 112.20(18) . . ?
C51 C49 C52 109.6(2) . . ?
C46 C49 C52 108.38(19) . . ?
C51 C49 C50 107.7(2) . . ?
C46 C49 C50 110.3(2) . . ?
C52 C49 C50 108.6(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C54 110.4(2) . . ?
C56 C53 C55 106.2(2) . . ?
C54 C53 C55 108.3(2) . . ?
C56 C53 C39 112.4(2) . . ?
C54 C53 C39 109.79(19) . . ?
C55 C53 C39 109.7(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 C58 127.91(18) . . ?
N1 C57 C62 117.10(19) . . ?
C58 C57 C62 114.97(19) . . ?
C59 C58 C57 120.8(2) . . ?
C59 C58 C63 116.3(2) . . ?
C57 C58 C63 122.88(18) . . ?
C60 C59 C58 123.5(2) . . ?
C60 C59 H59 118.2 . . ?
C58 C59 H59 118.2 . . ?
C61 C60 C59 116.2(2) . . ?
C61 C60 C64 122.4(2) . . ?
C59 C60 C64 121.4(2) . . ?
C60 C61 C62 122.6(2) . . ?
C60 C61 H61 118.7 . . ?
C62 C61 H61 118.7 . . ?
C61 C62 C57 121.7(2) . . ?
C61 C62 C65 118.7(2) . . ?
C57 C62 C65 119.59(19) . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C66A O1 C69A 108.58(18) . . ?
C66 O1 C69 108.58(18) . . ?
C66A O1 Li1 123.33(19) . . ?
C66 O1 Li1 123.33(19) . . ?
C69A O1 Li1 128.01(18) . . ?
C69 O1 Li1 128.01(18) . . ?
O1 C66 C67 105.0(3) . . ?
O1 C66 H66A 110.7 . . ?
C67 C66 H66A 110.7 . . ?
O1 C66 H66B 110.7 . . ?
C67 C66 H66B 110.7 . . ?
H66A C66 H66B 108.8 . . ?
O1 C66A C67A 104.7(3) . . ?
O1 C66A H66C 110.8 . . ?
C67A C66A H66C 110.8 . . ?
O1 C66A H66D 110.8 . . ?
C67A C66A H66D 110.8 . . ?
H66C C66A H66D 108.9 . . ?
C66 C67 C68 96.8(3) . . ?
C66 C67 H67A 112.4 . . ?
C68 C67 H67A 112.4 . . ?
C66 C67 H67B 112.4 . . ?
C68 C67 H67B 112.4 . . ?
H67A C67 H67B 110.0 . . ?
C67 C68 C69 103.1(3) . . ?
C67 C68 H68A 111.2 . . ?
C69 C68 H68A 111.2 . . ?
C67 C68 H68B 111.2 . . ?
C69 C68 H68B 111.2 . . ?
H68A C68 H68B 109.1 . . ?
C68A C67A C66A 107.6(4) . . ?
C68A C67A H67C 110.2 . . ?
C66A C67A H67C 110.2 . . ?
C68A C67A H67D 110.2 . . ?
C66A C67A H67D 110.2 . . ?
H67C C67A H67D 108.5 . . ?
C67A C68A C69A 98.6(4) . . ?
C67A C68A H68C 112.1 . . ?
C69A C68A H68C 112.1 . . ?
C67A C68A H68D 112.1 . . ?
C69A C68A H68D 112.1 . . ?
H68C C68A H68D 109.7 . . ?
O1 C69 C68 103.3(3) . . ?
O1 C69 H69A 111.1 . . ?
C68 C69 H69A 111.1 . . ?
O1 C69 H69B 111.1 . . ?
C68 C69 H69B 111.1 . . ?
H69A C69 H69B 109.1 . . ?
O1 C69A C68A 108.6(3) . . ?
O1 C69A H69C 110.0 . . ?
C68A C69A H69C 110.0 . . ?
O1 C69A H69D 110.0 . . ?
C68A C69A H69D 110.0 . . ?
H69C C69A H69D 108.4 . . ?
Ge1 C70 H70A 109.5 . . ?
Ge1 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Ge1 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Ge1 C71 H71A 109.5 . . ?
Ge1 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Ge1 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.060




####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2217380'
loop_
_audit_author_name
_audit_author_address
'Gengwen Tan'
;Soochow University
China
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2023-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C117 H124 B F24 Ge N4'
_chemical_formula_weight         2125.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.5187 0.6907 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.8141(5)
_cell_length_b                   19.1127(10)
_cell_length_c                   27.1321(15)
_cell_angle_alpha                93.952(2)
_cell_angle_beta                 96.523(2)
_cell_angle_gamma                96.935(2)
_cell_volume                     5511.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    138(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      53.90

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             2214
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.736
_shelx_estimated_absorpt_T_min   0.867
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      138(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98139
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.033
_diffrn_reflns_theta_max         53.989
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20104
_reflns_number_gt                17918
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+5.5389P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         20104
_refine_ls_number_parameters     1482
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.006
_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 0.69338(2) 0.70954(2) 0.73255(2) 0.02226(10) Uani 1 1 d . . . . .
N1 N 0.77039(17) 0.63242(9) 0.74311(7) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.80379(18) 0.60267(10) 0.69953(7) 0.0294(4) Uani 1 1 d . . . . .
N3 N 0.78469(19) 0.63679(10) 0.66159(7) 0.0294(4) Uani 1 1 d . . . . .
N4 N 0.73223(17) 0.69813(10) 0.66961(7) 0.0249(4) Uani 1 1 d . . . . .
B1 B 0.8138(2) 0.24944(13) 0.72947(9) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.68641(19) 0.79723(11) 0.77051(7) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.78217(19) 0.85371(11) 0.78441(7) 0.0200(4) Uani 1 1 d . . . . .
C3 C 0.7501(2) 0.91812(11) 0.80300(8) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.6259(2) 0.92797(12) 0.80720(8) 0.0257(5) Uani 1 1 d . . . . .
H4 H 0.6057 0.9730 0.8181 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5322(2) 0.87092(11) 0.79512(8) 0.0233(4) Uani 1 1 d . . . . .
C6 C 0.56492(19) 0.80608(11) 0.77867(8) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.9740(2) 0.93415(11) 0.80294(9) 0.0254(5) Uani 1 1 d . . . . .
H7A H 1.0154 0.9569 0.7763 0.030 Uiso 1 1 calc R U . . .
H7B H 1.0367 0.9364 0.8327 0.030 Uiso 1 1 calc R U . . .
C8 C 0.8631(2) 0.97401(12) 0.81557(9) 0.0281(5) Uani 1 1 d . . . . .
C9 C 0.8494(3) 1.03544(14) 0.78308(13) 0.0460(7) Uani 1 1 d . . . . .
H9A H 0.8450 1.0183 0.7480 0.069 Uiso 1 1 calc R U . . .
H9B H 0.9220 1.0719 0.7918 0.069 Uiso 1 1 calc R U . . .
H9C H 0.7725 1.0556 0.7886 0.069 Uiso 1 1 calc R U . . .
C10 C 0.8781(3) 1.00150(16) 0.87075(11) 0.0457(7) Uani 1 1 d . . . . .
H10A H 0.8059 1.0255 0.8774 0.069 Uiso 1 1 calc R U . . .
H10B H 0.9553 1.0349 0.8785 0.069 Uiso 1 1 calc R U . . .
H10C H 0.8827 0.9617 0.8915 0.069 Uiso 1 1 calc R U . . .
C11 C 0.3430(2) 0.78922(12) 0.77645(9) 0.0289(5) Uani 1 1 d . . . . .
H11A H 0.2839 0.7683 0.7984 0.035 Uiso 1 1 calc R U . . .
H11B H 0.2982 0.7869 0.7424 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3909(2) 0.86749(12) 0.79555(9) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.3369(2) 0.91724(14) 0.75924(10) 0.0368(6) Uani 1 1 d . . . . .
H13A H 0.3686 0.9664 0.7713 0.055 Uiso 1 1 calc R U . . .
H13B H 0.2451 0.9103 0.7569 0.055 Uiso 1 1 calc R U . . .
H13C H 0.3626 0.9068 0.7263 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3554(2) 0.88732(15) 0.84743(10) 0.0379(6) Uani 1 1 d . . . . .
H14A H 0.3880 0.8554 0.8710 0.057 Uiso 1 1 calc R U . . .
H14B H 0.2638 0.8831 0.8460 0.057 Uiso 1 1 calc R U . . .
H14C H 0.3917 0.9361 0.8585 0.057 Uiso 1 1 calc R U . . .
C15 C 0.92396(19) 0.85574(11) 0.78537(8) 0.0218(4) Uani 1 1 d . . . . .
C16 C 0.97400(19) 0.80254(11) 0.81960(8) 0.0228(4) Uani 1 1 d . . . . .
C17 C 0.9853(2) 0.80626(12) 0.87118(8) 0.0262(5) Uani 1 1 d . . . . .
H17 H 0.9496 0.8418 0.8890 0.031 Uiso 1 1 calc R U . . .
C18 C 1.0489(2) 0.75810(13) 0.89709(9) 0.0296(5) Uani 1 1 d . . . . .
C19 C 1.0921(2) 0.70369(13) 0.86918(9) 0.0311(5) Uani 1 1 d . . . . .
H19 H 1.1327 0.6694 0.8863 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0779(2) 0.69810(12) 0.81757(9) 0.0289(5) Uani 1 1 d . . . . .
H20 H 1.1061 0.6598 0.7997 0.035 Uiso 1 1 calc R U . . .
C21 C 1.02175(19) 0.74938(11) 0.79239(8) 0.0240(4) Uani 1 1 d . . . . .
C22 C 1.01359(19) 0.76576(12) 0.74009(8) 0.0242(4) Uani 1 1 d . . . . .
C23 C 1.0581(2) 0.73423(13) 0.69878(9) 0.0294(5) Uani 1 1 d . . . . .
H23 H 1.0878 0.6895 0.7001 0.035 Uiso 1 1 calc R U . . .
C24 C 1.0580(2) 0.76961(14) 0.65583(9) 0.0338(5) Uani 1 1 d . . . . .
H24 H 1.0882 0.7482 0.6277 0.041 Uiso 1 1 calc R U . . .
C25 C 1.0154(2) 0.83552(14) 0.65221(9) 0.0307(5) Uani 1 1 d . . . . .
C26 C 0.9632(2) 0.86402(13) 0.69281(8) 0.0272(5) Uani 1 1 d . . . . .
H26 H 0.9278 0.9070 0.6908 0.033 Uiso 1 1 calc R U . . .
C27 C 0.96320(19) 0.82931(12) 0.73591(8) 0.0230(4) Uani 1 1 d . . . . .
C28 C 1.0844(2) 0.76900(15) 0.95363(9) 0.0388(6) Uani 1 1 d . . . . .
C29 C 1.0643(3) 0.69943(16) 0.97825(11) 0.0478(7) Uani 1 1 d . . . . .
H29A H 1.0910 0.7081 1.0141 0.072 Uiso 1 1 calc R U . . .
H29B H 1.1139 0.6654 0.9639 0.072 Uiso 1 1 calc R U . . .
H29C H 0.9751 0.6803 0.9725 0.072 Uiso 1 1 calc R U . . .
C30 C 1.2251(3) 0.7982(2) 0.96269(11) 0.0550(8) Uani 1 1 d . . . . .
H30A H 1.2529 0.8042 0.9986 0.082 Uiso 1 1 calc R U . . .
H30B H 1.2383 0.8440 0.9486 0.082 Uiso 1 1 calc R U . . .
H30C H 1.2734 0.7649 0.9467 0.082 Uiso 1 1 calc R U . . .
C31 C 1.0122(3) 0.82235(17) 0.97858(10) 0.0494(7) Uani 1 1 d . . . . .
H31A H 0.9219 0.8065 0.9714 0.074 Uiso 1 1 calc R U . . .
H31B H 1.0314 0.8686 0.9658 0.074 Uiso 1 1 calc R U . . .
H31C H 1.0368 0.8262 1.0147 0.074 Uiso 1 1 calc R U . . .
C32 C 1.0352(2) 0.87725(16) 0.60671(9) 0.0391(6) Uani 1 1 d . . . . .
C33 C 0.9980(3) 0.82836(19) 0.55860(10) 0.0522(8) Uani 1 1 d . . . . .
H33A H 1.0046 0.8562 0.5298 0.078 Uiso 1 1 calc R U . . .
H33B H 0.9114 0.8058 0.5578 0.078 Uiso 1 1 calc R U . . .
H33C H 1.0544 0.7919 0.5576 0.078 Uiso 1 1 calc R U . . .
C34 C 1.1758(3) 0.9057(2) 0.61071(11) 0.0544(8) Uani 1 1 d . . . . .
H34A H 1.1916 0.9321 0.5819 0.082 Uiso 1 1 calc R U . . .
H34B H 1.2253 0.8660 0.6115 0.082 Uiso 1 1 calc R U . . .
H34C H 1.2000 0.9370 0.6413 0.082 Uiso 1 1 calc R U . . .
C35 C 0.9594(3) 0.93963(18) 0.60414(11) 0.0511(7) Uani 1 1 d . . . . .
H35A H 0.9863 0.9729 0.6336 0.077 Uiso 1 1 calc R U . . .
H35B H 0.8700 0.9224 0.6030 0.077 Uiso 1 1 calc R U . . .
H35C H 0.9734 0.9637 0.5741 0.077 Uiso 1 1 calc R U . . .
C36 C 0.45758(19) 0.74734(11) 0.77639(8) 0.0230(4) Uani 1 1 d . . . . .
C37 C 0.45094(19) 0.69014(11) 0.73342(8) 0.0244(4) Uani 1 1 d . . . . .
C38 C 0.4157(2) 0.69430(12) 0.68210(8) 0.0265(5) Uani 1 1 d . . . . .
H38 H 0.4059 0.7388 0.6697 0.032 Uiso 1 1 calc R U . . .
C39 C 0.3951(2) 0.63327(13) 0.64970(9) 0.0293(5) Uani 1 1 d . . . . .
C40 C 0.4166(2) 0.56881(13) 0.66943(9) 0.0334(5) Uani 1 1 d . . . . .
H40 H 0.4089 0.5275 0.6472 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4482(2) 0.56317(13) 0.71953(9) 0.0331(5) Uani 1 1 d . . . . .
H41 H 0.4620 0.5189 0.7315 0.040 Uiso 1 1 calc R U . . .
C42 C 0.4597(2) 0.62365(12) 0.75219(9) 0.0266(5) Uani 1 1 d . . . . .
C43 C 0.4758(2) 0.63253(12) 0.80664(9) 0.0280(5) Uani 1 1 d . . . . .
C44 C 0.4887(2) 0.58343(13) 0.84182(9) 0.0352(5) Uani 1 1 d . . . . .
H44 H 0.4824 0.5344 0.8319 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5109(2) 0.60792(14) 0.89173(10) 0.0375(6) Uani 1 1 d . . . . .
H45 H 0.5174 0.5746 0.9160 0.045 Uiso 1 1 calc R U . . .
C46 C 0.5240(2) 0.67976(14) 0.90771(9) 0.0332(5) Uani 1 1 d . . . . .
C47 C 0.5070(2) 0.72802(13) 0.87175(8) 0.0285(5) Uani 1 1 d . . . . .
H47 H 0.5141 0.7772 0.8816 0.034 Uiso 1 1 calc R U . . .
C48 C 0.4796(2) 0.70398(12) 0.82158(8) 0.0248(4) Uani 1 1 d . . . . .
C49 C 0.5651(3) 0.70391(16) 0.96291(9) 0.0408(6) Uani 1 1 d . . . . .
C50 C 0.6964(3) 0.6819(2) 0.97656(12) 0.0621(9) Uani 1 1 d . . . . .
H50A H 0.6903 0.6302 0.9747 0.093 Uiso 1 1 calc R U . . .
H50B H 0.7298 0.7015 1.0105 0.093 Uiso 1 1 calc R U . . .
H50C H 0.7527 0.7001 0.9532 0.093 Uiso 1 1 calc R U . . .
C51 C 0.4742(4) 0.6690(2) 0.99553(12) 0.0627(9) Uani 1 1 d . . . . .
H51A H 0.3901 0.6817 0.9861 0.094 Uiso 1 1 calc R U . . .
H51B H 0.5022 0.6852 1.0305 0.094 Uiso 1 1 calc R U . . .
H51C H 0.4717 0.6175 0.9909 0.094 Uiso 1 1 calc R U . . .
C52 C 0.5771(3) 0.78429(17) 0.97396(10) 0.0463(7) Uani 1 1 d . . . . .
H52A H 0.6372 0.8072 0.9537 0.069 Uiso 1 1 calc R U . . .
H52B H 0.6068 0.7968 1.0093 0.069 Uiso 1 1 calc R U . . .
H52C H 0.4950 0.8003 0.9659 0.069 Uiso 1 1 calc R U . . .
C53 C 0.3388(2) 0.63113(14) 0.59511(9) 0.0361(6) Uani 1 1 d . . . . .
C54 C 0.4102(3) 0.58677(17) 0.56124(11) 0.0507(7) Uani 1 1 d . . . . .
H54A H 0.4990 0.6067 0.5652 0.076 Uiso 1 1 calc R U . . .
H54B H 0.3743 0.5874 0.5265 0.076 Uiso 1 1 calc R U . . .
H54C H 0.4029 0.5379 0.5705 0.076 Uiso 1 1 calc R U . . .
C55 C 0.2016(3) 0.59623(17) 0.59148(11) 0.0499(7) Uani 1 1 d . . . . .
H55A H 0.1996 0.5489 0.6034 0.075 Uiso 1 1 calc R U . . .
H55B H 0.1632 0.5924 0.5567 0.075 Uiso 1 1 calc R U . . .
H55C H 0.1548 0.6252 0.6120 0.075 Uiso 1 1 calc R U . . .
C56 C 0.3393(3) 0.70488(15) 0.57652(10) 0.0405(6) Uani 1 1 d . . . . .
H56A H 0.2907 0.7329 0.5968 0.061 Uiso 1 1 calc R U . . .
H56B H 0.3017 0.7008 0.5417 0.061 Uiso 1 1 calc R U . . .
H56C H 0.4259 0.7282 0.5792 0.061 Uiso 1 1 calc R U . . .
C57 C 0.7779(2) 0.58900(11) 0.78404(8) 0.0251(4) Uani 1 1 d . . . . .
C58 C 0.7660(2) 0.51592(12) 0.77536(9) 0.0330(5) Uani 1 1 d . . . . .
H58 H 0.7467 0.4942 0.7424 0.040 Uiso 1 1 calc R U . . .
C59 C 0.7824(3) 0.47499(13) 0.81496(9) 0.0366(6) Uani 1 1 d . . . . .
H59 H 0.7748 0.4250 0.8087 0.044 Uiso 1 1 calc R U . . .
C60 C 0.8100(2) 0.50496(12) 0.86418(9) 0.0311(5) Uani 1 1 d . . . . .
C61 C 0.8163(2) 0.57791(12) 0.87162(9) 0.0304(5) Uani 1 1 d . . . . .
H61 H 0.8312 0.5996 0.9047 0.037 Uiso 1 1 calc R U . . .
C62 C 0.8014(2) 0.62027(12) 0.83220(9) 0.0284(5) Uani 1 1 d . . . . .
H62 H 0.8072 0.6702 0.8383 0.034 Uiso 1 1 calc R U . . .
C63 C 0.8379(2) 0.45884(12) 0.90705(9) 0.0426(6) Uani 1 1 d D U . . .
C64 C 0.7952(8) 0.3806(3) 0.8928(4) 0.076(2) Uani 0.5 1 d D U P A 1
H64A H 0.8348 0.3652 0.8639 0.114 Uiso 0.5 1 calc R U P A 1
H64B H 0.8195 0.3534 0.9209 0.114 Uiso 0.5 1 calc R U P A 1
H64C H 0.7037 0.3729 0.8845 0.114 Uiso 0.5 1 calc R U P A 1
C65 C 0.9796(4) 0.4691(5) 0.9219(3) 0.079(2) Uani 0.5 1 d D U P A 1
H65A H 1.0086 0.5194 0.9312 0.119 Uiso 0.5 1 calc R U P A 1
H65B H 1.0000 0.4418 0.9503 0.119 Uiso 0.5 1 calc R U P A 1
H65C H 1.0212 0.4528 0.8938 0.119 Uiso 0.5 1 calc R U P A 1
C66 C 0.7756(8) 0.4819(5) 0.9519(3) 0.075(2) Uani 0.5 1 d D U P A 1
H66A H 0.8024 0.5323 0.9615 0.113 Uiso 0.5 1 calc R U P A 1
H66B H 0.6842 0.4738 0.9434 0.113 Uiso 0.5 1 calc R U P A 1
H66C H 0.8000 0.4543 0.9798 0.113 Uiso 0.5 1 calc R U P A 1
C64A C 0.7467(6) 0.3907(3) 0.9018(3) 0.0530(17) Uani 0.5 1 d D U P A 2
H64D H 0.7478 0.3658 0.8690 0.080 Uiso 0.5 1 calc R U P A 2
H64E H 0.7719 0.3605 0.9279 0.080 Uiso 0.5 1 calc R U P A 2
H64F H 0.6618 0.4020 0.9049 0.080 Uiso 0.5 1 calc R U P A 2
C65A C 0.9703(4) 0.4389(4) 0.9052(3) 0.0594(17) Uani 0.5 1 d D U P A 2
H65D H 1.0308 0.4820 0.9086 0.089 Uiso 0.5 1 calc R U P A 2
H65E H 0.9909 0.4098 0.9326 0.089 Uiso 0.5 1 calc R U P A 2
H65F H 0.9740 0.4122 0.8734 0.089 Uiso 0.5 1 calc R U P A 2
C66A C 0.8343(7) 0.4964(4) 0.9582(2) 0.0574(18) Uani 0.5 1 d D U P A 2
H66D H 0.8926 0.5405 0.9622 0.086 Uiso 0.5 1 calc R U P A 2
H66E H 0.7491 0.5073 0.9611 0.086 Uiso 0.5 1 calc R U P A 2
H66F H 0.8591 0.4658 0.9841 0.086 Uiso 0.5 1 calc R U P A 2
C67 C 0.7001(2) 0.73346(12) 0.62594(8) 0.0260(5) Uani 1 1 d . . . . .
C68 C 0.7071(2) 0.70148(13) 0.57897(9) 0.0317(5) Uani 1 1 d . . . . .
H68 H 0.7336 0.6560 0.5755 0.038 Uiso 1 1 calc R U . . .
C69 C 0.6752(2) 0.73622(14) 0.53731(9) 0.0350(5) Uani 1 1 d . . . . .
H69 H 0.6809 0.7139 0.5054 0.042 Uiso 1 1 calc R U . . .
C70 C 0.6348(2) 0.80299(13) 0.54030(9) 0.0314(5) Uani 1 1 d . . . . .
C71 C 0.6287(2) 0.83366(12) 0.58810(9) 0.0305(5) Uani 1 1 d . . . . .
H71 H 0.6015 0.8790 0.5917 0.037 Uiso 1 1 calc R U . . .
C72 C 0.6614(2) 0.79968(12) 0.63052(8) 0.0280(5) Uani 1 1 d . . . . .
H72 H 0.6571 0.8220 0.6626 0.034 Uiso 1 1 calc R U . . .
C73 C 0.5997(3) 0.83833(14) 0.49247(9) 0.0385(6) Uani 1 1 d . . . . .
C74 C 0.7159(3) 0.8517(2) 0.46517(12) 0.0644(9) Uani 1 1 d . . . . .
H74A H 0.7481 0.8068 0.4579 0.097 Uiso 1 1 calc R U . . .
H74B H 0.7808 0.8842 0.4862 0.097 Uiso 1 1 calc R U . . .
H74C H 0.6931 0.8725 0.4340 0.097 Uiso 1 1 calc R U . . .
C75 C 0.4972(3) 0.78943(16) 0.45888(11) 0.0516(7) Uani 1 1 d . . . . .
H75A H 0.5269 0.7438 0.4516 0.077 Uiso 1 1 calc R U . . .
H75B H 0.4771 0.8110 0.4277 0.077 Uiso 1 1 calc R U . . .
H75C H 0.4218 0.7821 0.4758 0.077 Uiso 1 1 calc R U . . .
C76 C 0.5516(4) 0.90892(17) 0.50328(11) 0.0629(10) Uani 1 1 d . . . . .
H76A H 0.5304 0.9298 0.4719 0.094 Uiso 1 1 calc R U . . .
H76B H 0.6168 0.9410 0.5245 0.094 Uiso 1 1 calc R U . . .
H76C H 0.4766 0.9013 0.5204 0.094 Uiso 1 1 calc R U . . .
C77 C 0.7076(2) 0.25486(11) 0.76839(8) 0.0260(5) Uani 1 1 d . . . . .
C78 C 0.6946(2) 0.20843(12) 0.80559(8) 0.0285(5) Uani 1 1 d . . . . .
H78 H 0.7522 0.1749 0.8098 0.034 Uiso 1 1 calc R U . . .
C79 C 0.6007(2) 0.20912(12) 0.83685(9) 0.0316(5) Uani 1 1 d . . . . .
C80 C 0.5164(2) 0.25756(13) 0.83275(10) 0.0354(6) Uani 1 1 d . . . . .
H80 H 0.4526 0.2584 0.8541 0.042 Uiso 1 1 calc R U . . .
C81 C 0.5272(2) 0.30480(13) 0.79686(10) 0.0355(6) Uani 1 1 d . . . . .
C82 C 0.6200(2) 0.30334(12) 0.76496(9) 0.0310(5) Uani 1 1 d . . . . .
H82 H 0.6239 0.3362 0.7403 0.037 Uiso 1 1 calc R U . . .
C84 C 0.4370(3) 0.35833(16) 0.79429(13) 0.0508(7) Uani 1 1 d . . . . .
C85 C 0.8484(2) 0.32592(12) 0.70673(8) 0.0277(5) Uani 1 1 d . . . . .
C86 C 0.7705(2) 0.34777(12) 0.66742(9) 0.0314(5) Uani 1 1 d . . . . .
H86 H 0.6963 0.3176 0.6540 0.038 Uiso 1 1 calc R U . . .
C87 C 0.7982(2) 0.41238(13) 0.64736(9) 0.0326(5) Uani 1 1 d . . . . .
C88 C 0.9056(2) 0.45761(13) 0.66600(9) 0.0344(5) Uani 1 1 d . . . . .
H88 H 0.9255 0.5013 0.6521 0.041 Uiso 1 1 calc R U . . .
C89 C 0.9832(2) 0.43776(12) 0.70528(10) 0.0334(5) Uani 1 1 d . . . . .
C90 C 0.9552(2) 0.37290(12) 0.72509(9) 0.0305(5) Uani 1 1 d . . . . .
H90 H 1.0106 0.3605 0.7519 0.037 Uiso 1 1 calc R U . . .
C91 C 0.7078(3) 0.43281(15) 0.60663(11) 0.0464(7) Uani 1 1 d . . . . .
C93 C 0.7576(2) 0.18846(12) 0.68402(8) 0.0263(5) Uani 1 1 d . . . . .
C94 C 0.6656(2) 0.13246(12) 0.68897(8) 0.0282(5) Uani 1 1 d . . . . .
H94 H 0.6244 0.1327 0.7181 0.034 Uiso 1 1 calc R U . . .
C95 C 0.6324(2) 0.07635(12) 0.65260(9) 0.0299(5) Uani 1 1 d . . . . .
C96 C 0.6898(2) 0.07372(13) 0.60954(9) 0.0318(5) Uani 1 1 d . . . . .
H96 H 0.6690 0.0346 0.5852 0.038 Uiso 1 1 calc R U . . .
C97 C 0.7782(2) 0.12958(13) 0.60305(8) 0.0302(5) Uani 1 1 d . . . . .
C98 C 0.8103(2) 0.18615(12) 0.63920(8) 0.0289(5) Uani 1 1 d . . . . .
H98 H 0.8699 0.2244 0.6333 0.035 Uiso 1 1 calc R U . . .
C99 C 0.5363(3) 0.01647(14) 0.66044(10) 0.0406(6) Uani 1 1 d . . . . .
C100 C 0.8422(3) 0.13067(15) 0.55702(9) 0.0389(6) Uani 1 1 d . . . . .
C101 C 0.9431(2) 0.22456(11) 0.75741(8) 0.0258(5) Uani 1 1 d . . . . .
C102 C 1.0196(2) 0.18384(12) 0.73226(9) 0.0290(5) Uani 1 1 d . . . . .
H102 H 0.9959 0.1699 0.6979 0.035 Uiso 1 1 calc R U . . .
C103 C 1.1289(2) 0.16302(12) 0.75562(9) 0.0318(5) Uani 1 1 d . . . . .
C104 C 1.1670(2) 0.18172(13) 0.80537(10) 0.0343(5) Uani 1 1 d . . . . .
H104 H 1.2406 0.1667 0.8216 0.041 Uiso 1 1 calc R U . . .
C105 C 1.0948(2) 0.22305(14) 0.83114(9) 0.0342(5) Uani 1 1 d . . . . .
C106 C 0.9860(2) 0.24423(13) 0.80766(9) 0.0311(5) Uani 1 1 d . . . . .
H106 H 0.9392 0.2730 0.8263 0.037 Uiso 1 1 calc R U . . .
C1A C 0.3646(5) 0.3047(4) 0.65758(19) 0.116(2) Uani 1 1 d . . . . .
H1A1 H 0.4124 0.3025 0.6290 0.174 Uiso 1 1 calc R U . . .
H1A2 H 0.3798 0.2654 0.6779 0.174 Uiso 1 1 calc R U . . .
H1A3 H 0.3914 0.3497 0.6777 0.174 Uiso 1 1 calc R U . . .
C2A C 0.2247(5) 0.2991(2) 0.63903(16) 0.0842(12) Uani 1 1 d . . . . .
H2A1 H 0.1952 0.2507 0.6235 0.101 Uiso 1 1 calc R U . . .
H2A2 H 0.1779 0.3070 0.6678 0.101 Uiso 1 1 calc R U . . .
C3A C 0.1957(4) 0.3517(2) 0.60171(14) 0.0706(10) Uani 1 1 d . . . . .
H3A1 H 0.2144 0.4000 0.6186 0.085 Uiso 1 1 calc R U . . .
H3A2 H 0.2516 0.3484 0.5754 0.085 Uiso 1 1 calc R U . . .
C4A C 0.0628(4) 0.34071(19) 0.57803(15) 0.0664(9) Uani 1 1 d . . . . .
H4A1 H 0.0074 0.3385 0.6047 0.080 Uiso 1 1 calc R U . . .
H4A2 H 0.0474 0.2943 0.5583 0.080 Uiso 1 1 calc R U . . .
C5A C 0.0253(4) 0.3964(2) 0.54450(15) 0.0707(10) Uani 1 1 d . . . . .
H5A1 H -0.0646 0.3839 0.5315 0.085 Uiso 1 1 calc R U . . .
H5A2 H 0.0339 0.4421 0.5649 0.085 Uiso 1 1 calc R U . . .
C6A C 0.0983(4) 0.4068(3) 0.50096(16) 0.0803(12) Uani 1 1 d . . . . .
H6A1 H 0.1877 0.4188 0.5130 0.120 Uiso 1 1 calc R U . . .
H6A2 H 0.0689 0.4452 0.4826 0.120 Uiso 1 1 calc R U . . .
H6A3 H 0.0857 0.3630 0.4789 0.120 Uiso 1 1 calc R U . . .
C7A C 0.2132(7) 0.0251(3) 0.9766(3) 0.140(3) Uani 1 1 d D . . . .
H7A1 H 0.2264 0.0743 0.9682 0.210 Uiso 1 1 calc R U . . .
H7A2 H 0.1398 0.0181 0.9947 0.210 Uiso 1 1 calc R U . . .
H7A3 H 0.1991 -0.0066 0.9460 0.210 Uiso 1 1 calc R U . . .
C8A C 0.3256(5) 0.0091(3) 1.0083(2) 0.1056(17) Uani 1 1 d D . . . .
H8A1 H 0.3051 -0.0375 1.0213 0.127 Uiso 1 1 calc R U . . .
H8A2 H 0.3438 0.0449 1.0372 0.127 Uiso 1 1 calc R U . . .
C9A C 0.4413(5) 0.0076(2) 0.98380(15) 0.0889(15) Uani 1 1 d D . . . .
H9A1 H 0.4608 0.0540 0.9703 0.107 Uiso 1 1 calc R U . . .
H9A2 H 0.4232 -0.0286 0.9552 0.107 Uiso 1 1 calc R U . . .
F1 F 0.31959(16) 0.32942(10) 0.77814(9) 0.0709(6) Uani 1 1 d . . . . .
F2 F 0.4332(2) 0.39283(12) 0.83964(9) 0.0832(7) Uani 1 1 d . . . . .
F3 F 0.46745(18) 0.40880(10) 0.76520(9) 0.0691(6) Uani 1 1 d . . . . .
C83 C 0.5930(2) 0.15692(13) 0.87496(9) 0.0448(7) Uani 1 1 d D . . . .
F4 F 0.5368(5) 0.1758(5) 0.9139(2) 0.0696(17) Uani 0.5 1 d D U P B 1
F5 F 0.5326(6) 0.0948(3) 0.8561(4) 0.083(2) Uani 0.5 1 d D U P B 1
F6 F 0.7050(4) 0.1422(4) 0.8948(2) 0.0723(17) Uani 0.5 1 d D U P B 1
F4A F 0.5004(5) 0.1645(5) 0.9018(3) 0.086(2) Uani 0.5 1 d D U P B 2
F5A F 0.5743(6) 0.0905(2) 0.8557(3) 0.0621(15) Uani 0.5 1 d D U P B 2
F6A F 0.6968(5) 0.1625(4) 0.9066(2) 0.087(2) Uani 0.5 1 d D U P B 2
F7 F 0.6657(3) 0.38059(10) 0.57273(8) 0.0874(8) Uani 1 1 d . . . . .
F8 F 0.6090(2) 0.45608(16) 0.62436(9) 0.0915(8) Uani 1 1 d . . . . .
F9 F 0.7564(2) 0.48593(10) 0.58274(7) 0.0708(6) Uani 1 1 d . . . . .
C92 C 1.0978(3) 0.48498(12) 0.72744(9) 0.0474(7) Uani 1 1 d D . . . .
F10 F 1.1149(7) 0.4921(4) 0.77727(13) 0.087(2) Uani 0.5 1 d D U P C 1
F11 F 1.1102(11) 0.5506(3) 0.7134(3) 0.0669(18) Uani 0.5 1 d D U P C 1
F12 F 1.1978(6) 0.4566(5) 0.7145(2) 0.077(2) Uani 0.5 1 d D U P C 1
F10A F 1.0809(7) 0.5145(4) 0.77207(14) 0.0776(19) Uani 0.5 1 d D U P C 2
F11A F 1.1220(10) 0.5393(3) 0.7002(3) 0.0686(19) Uani 0.5 1 d D U P C 2
F12A F 1.2034(6) 0.4561(5) 0.7349(2) 0.0700(18) Uani 0.5 1 d D U P C 2
F13 F 0.4537(2) 0.03486(10) 0.68910(9) 0.0835(8) Uani 1 1 d . . . . .
F14 F 0.47323(17) -0.01508(10) 0.61813(7) 0.0598(5) Uani 1 1 d . . . . .
F15 F 0.5893(2) -0.03652(9) 0.68127(8) 0.0667(5) Uani 1 1 d . . . . .
F16 F 0.8056(2) 0.07384(11) 0.52536(7) 0.0742(6) Uani 1 1 d . . . . .
F17 F 0.96584(16) 0.13360(12) 0.56686(7) 0.0639(5) Uani 1 1 d . . . . .
F18 F 0.8238(2) 0.18666(11) 0.53210(7) 0.0666(5) Uani 1 1 d . . . . .
C109 C 1.2042(2) 0.11778(12) 0.72697(9) 0.0442(7) Uani 1 1 d D . . . .
F19 F 1.2257(6) 0.1371(4) 0.68280(17) 0.079(2) Uani 0.5 1 d D U P D 1
F20 F 1.1446(5) 0.05181(19) 0.7194(3) 0.0670(16) Uani 0.5 1 d D U P D 1
F21 F 1.3151(4) 0.1112(3) 0.7517(2) 0.0823(19) Uani 0.5 1 d D U P D 1
F19A F 1.1795(5) 0.1216(4) 0.67798(13) 0.0589(14) Uani 0.5 1 d D U P D 2
F20A F 1.1849(6) 0.0497(2) 0.7338(3) 0.0733(18) Uani 0.5 1 d D U P D 2
F21A F 1.3261(3) 0.1383(3) 0.7378(3) 0.088(2) Uani 0.5 1 d D U P D 2
C108 C 1.1367(2) 0.24516(15) 0.88441(11) 0.0571(7) Uani 1 1 d D U . . .
F23 F 1.0637(4) 0.2822(2) 0.90815(16) 0.0683(11) Uani 0.5 1 d D U P E 1
F24 F 1.2508(3) 0.2784(3) 0.89442(15) 0.0852(12) Uani 0.5 1 d D U P E 1
F25 F 1.1411(5) 0.1875(2) 0.91085(15) 0.0874(11) Uani 0.5 1 d D U P E 1
F23A F 1.2280(4) 0.2147(3) 0.90520(15) 0.0860(12) Uani 0.5 1 d D U P E 2
F24A F 1.1848(5) 0.3147(2) 0.88968(16) 0.0881(11) Uani 0.5 1 d D U P E 2
F25A F 1.0465(4) 0.2423(3) 0.91220(18) 0.0834(12) Uani 0.5 1 d D U P E 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 N1 1.8024(18) . ?
Ge1 N4 1.8094(18) . ?
Ge1 C1 1.920(2) . ?
N1 N2 1.381(3) . ?
N1 C57 1.432(3) . ?
N2 N3 1.267(3) . ?
N3 N4 1.377(3) . ?
N4 C67 1.433(3) . ?
B1 C85 1.644(3) . ?
B1 C93 1.646(3) . ?
B1 C101 1.651(3) . ?
B1 C77 1.654(3) . ?
C1 C6 1.385(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.395(3) . ?
C2 C15 1.526(3) . ?
C3 C4 1.394(3) . ?
C3 C8 1.514(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 C12 1.522(3) . ?
C6 C36 1.507(3) . ?
C7 C15 1.553(3) . ?
C7 C8 1.553(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(3) . ?
C8 C10 1.536(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C36 1.554(3) . ?
C11 C12 1.556(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.532(3) . ?
C12 C14 1.535(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C27 1.524(3) . ?
C15 C16 1.529(3) . ?
C16 C17 1.387(3) . ?
C16 C21 1.398(3) . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(3) . ?
C18 C28 1.532(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.469(3) . ?
C22 C27 1.396(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(3) . ?
C25 C32 1.536(3) . ?
C26 C27 1.384(3) . ?
C26 H26 0.9500 . ?
C28 C31 1.525(4) . ?
C28 C29 1.532(4) . ?
C28 C30 1.542(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C35 1.527(4) . ?
C32 C33 1.536(4) . ?
C32 C34 1.540(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 1.532(3) . ?
C36 C48 1.539(3) . ?
C37 C42 1.411(3) . ?
C37 C38 1.412(3) . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.411(3) . ?
C39 C53 1.532(3) . ?
C40 C41 1.378(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.464(3) . ?
C43 C44 1.391(3) . ?
C43 C48 1.392(3) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.400(3) . ?
C46 C49 1.535(3) . ?
C47 C48 1.393(3) . ?
C47 H47 0.9500 . ?
C49 C51 1.522(4) . ?
C49 C52 1.532(4) . ?
C49 C50 1.542(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C56 1.529(4) . ?
C53 C54 1.540(4) . ?
C53 C55 1.541(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.382(3) . ?
C57 C58 1.388(3) . ?
C58 C59 1.380(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.401(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.387(3) . ?
C60 C63 1.532(3) . ?
C61 C62 1.392(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.520(4) . ?
C63 C66 1.522(4) . ?
C63 C64A 1.524(4) . ?
C63 C66A 1.524(4) . ?
C63 C65 1.525(4) . ?
C63 C65A 1.530(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C67 C72 1.382(3) . ?
C67 C68 1.389(3) . ?
C68 C69 1.381(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.398(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.398(3) . ?
C70 C73 1.535(3) . ?
C71 C72 1.392(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C76 1.525(4) . ?
C73 C75 1.529(4) . ?
C73 C74 1.534(4) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.397(3) . ?
C77 C82 1.402(3) . ?
C78 C79 1.396(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.377(3) . ?
C79 C83 1.488(4) . ?
C80 C81 1.378(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.400(4) . ?
C81 C84 1.496(4) . ?
C82 H82 0.9500 . ?
C84 F3 1.323(3) . ?
C84 F1 1.334(4) . ?
C84 F2 1.363(4) . ?
C85 C90 1.395(3) . ?
C85 C86 1.401(3) . ?
C86 C87 1.397(3) . ?
C86 H86 0.9500 . ?
C87 C88 1.383(4) . ?
C87 C91 1.495(4) . ?
C88 C89 1.384(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.398(3) . ?
C89 C92 1.483(4) . ?
C90 H90 0.9500 . ?
C91 F7 1.311(4) . ?
C91 F9 1.329(3) . ?
C91 F8 1.331(4) . ?
C93 C94 1.395(3) . ?
C93 C98 1.401(3) . ?
C94 C95 1.390(3) . ?
C94 H94 0.9500 . ?
C95 C96 1.385(3) . ?
C95 C99 1.494(3) . ?
C96 C97 1.379(3) . ?
C96 H96 0.9500 . ?
C97 C98 1.392(3) . ?
C97 C100 1.495(3) . ?
C98 H98 0.9500 . ?
C99 F13 1.313(3) . ?
C99 F14 1.332(3) . ?
C99 F15 1.349(3) . ?
C100 F17 1.327(3) . ?
C100 F18 1.328(3) . ?
C100 F16 1.328(3) . ?
C101 C106 1.399(3) . ?
C101 C102 1.402(3) . ?
C102 C103 1.390(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.375(4) . ?
C103 C109 1.496(3) . ?
C104 C105 1.385(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.391(3) . ?
C105 C108 1.481(4) . ?
C106 H106 0.9500 . ?
C1A C2A 1.528(7) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C2A C3A 1.510(6) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.491(6) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.509(5) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.505(5) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C7A C8A 1.483(6) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C8A C9A 1.485(5) . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
C9A C9A 1.529(10) 2_657 ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C83 F4A 1.319(3) . ?
C83 F6A 1.323(4) . ?
C83 F5A 1.323(4) . ?
C83 F5 1.323(4) . ?
C83 F4 1.327(3) . ?
C83 F6 1.339(3) . ?
C92 F12A 1.329(4) . ?
C92 F11 1.331(4) . ?
C92 F11A 1.333(3) . ?
C92 F12 1.337(4) . ?
C92 F10 1.339(4) . ?
C92 F10A 1.342(4) . ?
C109 F19 1.316(4) . ?
C109 F20A 1.321(3) . ?
C109 F21A 1.323(3) . ?
C109 F21 1.331(3) . ?
C109 F19A 1.335(3) . ?
C109 F20 1.336(3) . ?
C108 F25A 1.297(3) . ?
C108 F23A 1.300(3) . ?
C108 F24 1.308(3) . ?
C108 F23 1.314(3) . ?
C108 F25 1.359(3) . ?
C108 F24A 1.359(3) . ?

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 N4 85.48(8) . . ?
N1 Ge1 C1 134.92(8) . . ?
N4 Ge1 C1 127.08(8) . . ?
N2 N1 C57 114.78(17) . . ?
N2 N1 Ge1 111.52(14) . . ?
C57 N1 Ge1 132.05(14) . . ?
N3 N2 N1 115.63(18) . . ?
N2 N3 N4 115.24(18) . . ?
N3 N4 C67 115.32(17) . . ?
N3 N4 Ge1 111.65(14) . . ?
C67 N4 Ge1 132.06(14) . . ?
C85 B1 C93 110.01(18) . . ?
C85 B1 C101 109.26(19) . . ?
C93 B1 C101 107.12(18) . . ?
C85 B1 C77 110.67(18) . . ?
C93 B1 C77 108.73(18) . . ?
C101 B1 C77 110.99(18) . . ?
C6 C1 C2 118.79(19) . . ?
C6 C1 Ge1 112.00(15) . . ?
C2 C1 Ge1 128.67(15) . . ?
C3 C2 C1 118.63(19) . . ?
C3 C2 C15 111.70(18) . . ?
C1 C2 C15 129.57(18) . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 C8 125.72(19) . . ?
C2 C3 C8 112.36(18) . . ?
C5 C4 C3 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 118.94(19) . . ?
C6 C5 C12 111.37(19) . . ?
C4 C5 C12 129.67(19) . . ?
C1 C6 C5 122.4(2) . . ?
C1 C6 C36 125.26(19) . . ?
C5 C6 C36 112.07(18) . . ?
C15 C7 C8 109.54(17) . . ?
C15 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C15 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C3 C8 C9 109.8(2) . . ?
C3 C8 C10 111.0(2) . . ?
C9 C8 C10 109.6(2) . . ?
C3 C8 C7 103.19(17) . . ?
C9 C8 C7 111.2(2) . . ?
C10 C8 C7 111.8(2) . . ?
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 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C36 C11 C12 108.66(17) . . ?
C36 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
C36 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
C5 C12 C13 110.41(19) . . ?
C5 C12 C14 112.55(19) . . ?
C13 C12 C14 108.52(19) . . ?
C5 C12 C11 102.51(17) . . ?
C13 C12 C11 110.0(2) . . ?
C14 C12 C11 112.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C15 C2 113.41(17) . . ?
C27 C15 C16 100.92(16) . . ?
C2 C15 C16 111.00(17) . . ?
C27 C15 C7 114.89(17) . . ?
C2 C15 C7 102.95(16) . . ?
C16 C15 C7 114.07(18) . . ?
C17 C16 C21 121.1(2) . . ?
C17 C16 C15 127.7(2) . . ?
C21 C16 C15 110.86(18) . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 117.7(2) . . ?
C17 C18 C28 121.4(2) . . ?
C19 C18 C28 120.5(2) . . ?
C20 C19 C18 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 119.0(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C16 119.2(2) . . ?
C20 C21 C22 132.0(2) . . ?
C16 C21 C22 108.33(19) . . ?
C27 C22 C23 119.2(2) . . ?
C27 C22 C21 108.62(19) . . ?
C23 C22 C21 131.7(2) . . ?
C24 C23 C22 118.6(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C23 C24 C25 122.8(2) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 117.8(2) . . ?
C24 C25 C32 120.5(2) . . ?
C26 C25 C32 121.6(2) . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 121.6(2) . . ?
C26 C27 C15 127.3(2) . . ?
C22 C27 C15 110.85(18) . . ?
C31 C28 C18 113.0(2) . . ?
C31 C28 C29 108.5(2) . . ?
C18 C28 C29 111.8(2) . . ?
C31 C28 C30 108.0(3) . . ?
C18 C28 C30 106.6(2) . . ?
C29 C28 C30 108.8(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 C32 C33 108.6(2) . . ?
C35 C32 C25 112.6(2) . . ?
C33 C32 C25 110.1(2) . . ?
C35 C32 C34 108.7(3) . . ?
C33 C32 C34 109.1(2) . . ?
C25 C32 C34 107.6(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 C36 C37 114.87(17) . . ?
C6 C36 C48 108.85(17) . . ?
C37 C36 C48 100.98(17) . . ?
C6 C36 C11 101.80(17) . . ?
C37 C36 C11 116.02(18) . . ?
C48 C36 C11 114.67(18) . . ?
C42 C37 C38 119.9(2) . . ?
C42 C37 C36 110.12(19) . . ?
C38 C37 C36 128.8(2) . . ?
C39 C38 C37 120.1(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 118.0(2) . . ?
C38 C39 C53 123.6(2) . . ?
C40 C39 C53 118.2(2) . . ?
C41 C40 C39 122.9(2) . . ?
C41 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C40 C41 C42 118.7(2) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C37 120.0(2) . . ?
C41 C42 C43 130.9(2) . . ?
C37 C42 C43 109.1(2) . . ?
C44 C43 C48 120.5(2) . . ?
C44 C43 C42 130.9(2) . . ?
C48 C43 C42 108.59(19) . . ?
C45 C44 C43 118.3(2) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C44 C45 C46 122.5(2) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C45 C46 C47 118.1(2) . . ?
C45 C46 C49 119.7(2) . . ?
C47 C46 C49 122.0(2) . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C43 C48 C47 120.3(2) . . ?
C43 C48 C36 111.05(19) . . ?
C47 C48 C36 128.5(2) . . ?
C51 C49 C52 108.9(2) . . ?
C51 C49 C46 110.9(3) . . ?
C52 C49 C46 113.0(2) . . ?
C51 C49 C50 109.5(3) . . ?
C52 C49 C50 107.0(3) . . ?
C46 C49 C50 107.4(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C39 112.5(2) . . ?
C56 C53 C54 108.7(2) . . ?
C39 C53 C54 111.0(2) . . ?
C56 C53 C55 108.4(2) . . ?
C39 C53 C55 107.1(2) . . ?
C54 C53 C55 109.0(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 120.1(2) . . ?
C62 C57 N1 119.68(19) . . ?
C58 C57 N1 120.2(2) . . ?
C59 C58 C57 119.6(2) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 121.9(2) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C61 C60 C59 116.9(2) . . ?
C61 C60 C63 122.2(2) . . ?
C59 C60 C63 120.8(2) . . ?
C60 C61 C62 122.1(2) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C57 C62 C61 119.3(2) . . ?
C57 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C64 C63 C66 108.7(3) . . ?
C64A C63 C66A 108.4(3) . . ?
C64 C63 C65 108.5(3) . . ?
C66 C63 C65 108.4(3) . . ?
C64A C63 C65A 108.0(3) . . ?
C66A C63 C65A 107.7(3) . . ?
C64 C63 C60 112.9(4) . . ?
C66 C63 C60 110.7(4) . . ?
C64A C63 C60 111.5(4) . . ?
C66A C63 C60 113.3(4) . . ?
C65 C63 C60 107.6(4) . . ?
C65A C63 C60 107.8(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C64A H64D 109.5 . . ?
C63 C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63 C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C63 C65A H65D 109.5 . . ?
C63 C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C63 C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C63 C66A H66D 109.5 . . ?
C63 C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C63 C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C72 C67 C68 119.7(2) . . ?
C72 C67 N4 119.87(19) . . ?
C68 C67 N4 120.4(2) . . ?
C69 C68 C67 119.6(2) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 122.5(2) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C69 C70 C71 116.5(2) . . ?
C69 C70 C73 119.8(2) . . ?
C71 C70 C73 123.7(2) . . ?
C72 C71 C70 121.9(2) . . ?
C72 C71 H71 119.1 . . ?
C70 C71 H71 119.1 . . ?
C67 C72 C71 119.9(2) . . ?
C67 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C76 C73 C75 108.6(3) . . ?
C76 C73 C74 108.4(3) . . ?
C75 C73 C74 109.3(3) . . ?
C76 C73 C70 112.0(2) . . ?
C75 C73 C70 109.3(2) . . ?
C74 C73 C70 109.3(2) . . ?
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 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C82 115.1(2) . . ?
C78 C77 B1 121.87(19) . . ?
C82 C77 B1 122.9(2) . . ?
C79 C78 C77 122.9(2) . . ?
C79 C78 H78 118.5 . . ?
C77 C78 H78 118.5 . . ?
C80 C79 C78 120.6(2) . . ?
C80 C79 C83 120.2(2) . . ?
C78 C79 C83 119.1(2) . . ?
C79 C80 C81 118.1(2) . . ?
C79 C80 H80 120.9 . . ?
C81 C80 H80 120.9 . . ?
C80 C81 C82 121.2(2) . . ?
C80 C81 C84 117.0(2) . . ?
C82 C81 C84 121.7(2) . . ?
C81 C82 C77 121.9(2) . . ?
C81 C82 H82 119.0 . . ?
C77 C82 H82 119.0 . . ?
F3 C84 F1 107.6(3) . . ?
F3 C84 F2 105.0(3) . . ?
F1 C84 F2 106.3(3) . . ?
F3 C84 C81 112.9(2) . . ?
F1 C84 C81 112.5(2) . . ?
F2 C84 C81 112.0(3) . . ?
C90 C85 C86 116.0(2) . . ?
C90 C85 B1 122.8(2) . . ?
C86 C85 B1 121.2(2) . . ?
C87 C86 C85 122.2(2) . . ?
C87 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
C88 C87 C86 120.5(2) . . ?
C88 C87 C91 120.7(2) . . ?
C86 C87 C91 118.8(2) . . ?
C87 C88 C89 118.4(2) . . ?
C87 C88 H88 120.8 . . ?
C89 C88 H88 120.8 . . ?
C88 C89 C90 120.8(2) . . ?
C88 C89 C92 120.7(2) . . ?
C90 C89 C92 118.5(2) . . ?
C85 C90 C89 122.0(2) . . ?
C85 C90 H90 119.0 . . ?
C89 C90 H90 119.0 . . ?
F7 C91 F9 106.5(2) . . ?
F7 C91 F8 107.7(3) . . ?
F9 C91 F8 104.4(2) . . ?
F7 C91 C87 113.0(2) . . ?
F9 C91 C87 113.2(3) . . ?
F8 C91 C87 111.5(2) . . ?
C94 C93 C98 115.8(2) . . ?
C94 C93 B1 123.2(2) . . ?
C98 C93 B1 120.7(2) . . ?
C95 C94 C93 122.0(2) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C96 C95 C94 121.1(2) . . ?
C96 C95 C99 118.9(2) . . ?
C94 C95 C99 119.9(2) . . ?
C97 C96 C95 118.0(2) . . ?
C97 C96 H96 121.0 . . ?
C95 C96 H96 121.0 . . ?
C96 C97 C98 120.9(2) . . ?
C96 C97 C100 120.7(2) . . ?
C98 C97 C100 118.4(2) . . ?
C97 C98 C93 122.1(2) . . ?
C97 C98 H98 118.9 . . ?
C93 C98 H98 118.9 . . ?
F13 C99 F14 107.6(2) . . ?
F13 C99 F15 106.9(2) . . ?
F14 C99 F15 103.2(2) . . ?
F13 C99 C95 113.5(2) . . ?
F14 C99 C95 113.2(2) . . ?
F15 C99 C95 111.8(2) . . ?
F17 C100 F18 105.3(2) . . ?
F17 C100 F16 105.6(2) . . ?
F18 C100 F16 107.0(2) . . ?
F17 C100 C97 112.5(2) . . ?
F18 C100 C97 112.5(2) . . ?
F16 C100 C97 113.4(2) . . ?
C106 C101 C102 115.2(2) . . ?
C106 C101 B1 122.3(2) . . ?
C102 C101 B1 122.5(2) . . ?
C103 C102 C101 122.7(2) . . ?
C103 C102 H102 118.7 . . ?
C101 C102 H102 118.7 . . ?
C104 C103 C102 120.8(2) . . ?
C104 C103 C109 119.2(2) . . ?
C102 C103 C109 120.0(2) . . ?
C103 C104 C105 118.0(2) . . ?
C103 C104 H104 121.0 . . ?
C105 C104 H104 121.0 . . ?
C104 C105 C106 121.1(2) . . ?
C104 C105 C108 118.5(2) . . ?
C106 C105 C108 120.4(2) . . ?
C105 C106 C101 122.2(2) . . ?
C105 C106 H106 118.9 . . ?
C101 C106 H106 118.9 . . ?
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C3A C2A C1A 112.8(4) . . ?
C3A C2A H2A1 109.0 . . ?
C1A C2A H2A1 109.0 . . ?
C3A C2A H2A2 109.0 . . ?
C1A C2A H2A2 109.0 . . ?
H2A1 C2A H2A2 107.8 . . ?
C4A C3A C2A 113.5(4) . . ?
C4A C3A H3A1 108.9 . . ?
C2A C3A H3A1 108.9 . . ?
C4A C3A H3A2 108.9 . . ?
C2A C3A H3A2 108.9 . . ?
H3A1 C3A H3A2 107.7 . . ?
C3A C4A C5A 115.7(3) . . ?
C3A C4A H4A1 108.4 . . ?
C5A C4A H4A1 108.4 . . ?
C3A C4A H4A2 108.4 . . ?
C5A C4A H4A2 108.4 . . ?
H4A1 C4A H4A2 107.4 . . ?
C6A C5A C4A 116.2(4) . . ?
C6A C5A H5A1 108.2 . . ?
C4A C5A H5A1 108.2 . . ?
C6A C5A H5A2 108.2 . . ?
C4A C5A H5A2 108.2 . . ?
H5A1 C5A H5A2 107.4 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C8A C7A H7A1 109.5 . . ?
C8A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C8A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C7A C8A C9A 116.0(5) . . ?
C7A C8A H8A1 108.3 . . ?
C9A C8A H8A1 108.3 . . ?
C7A C8A H8A2 108.3 . . ?
C9A C8A H8A2 108.3 . . ?
H8A1 C8A H8A2 107.4 . . ?
C8A C9A C9A 116.6(5) . 2_657 ?
C8A C9A H9A1 108.1 . . ?
C9A C9A H9A1 108.1 2_657 . ?
C8A C9A H9A2 108.1 . . ?
C9A C9A H9A2 108.1 2_657 . ?
H9A1 C9A H9A2 107.3 . . ?
F4A C83 F6A 106.6(3) . . ?
F4A C83 F5A 106.2(3) . . ?
F6A C83 F5A 105.6(3) . . ?
F5 C83 F4 106.2(3) . . ?
F5 C83 F6 104.3(3) . . ?
F4 C83 F6 104.5(3) . . ?
F4A C83 C79 112.1(5) . . ?
F6A C83 C79 112.5(5) . . ?
F5A C83 C79 113.3(4) . . ?
F5 C83 C79 112.1(5) . . ?
F4 C83 C79 115.2(5) . . ?
F6 C83 C79 113.6(4) . . ?
F12A C92 F11A 106.5(3) . . ?
F11 C92 F12 105.9(3) . . ?
F11 C92 F10 105.4(3) . . ?
F12 C92 F10 104.9(3) . . ?
F12A C92 F10A 105.6(3) . . ?
F11A C92 F10A 104.9(3) . . ?
F12A C92 C89 117.2(5) . . ?
F11 C92 C89 116.6(5) . . ?
F11A C92 C89 111.4(5) . . ?
F12 C92 C89 108.3(5) . . ?
F10 C92 C89 114.8(4) . . ?
F10A C92 C89 110.3(4) . . ?
F20A C109 F21A 107.1(3) . . ?
F19 C109 F21 106.7(3) . . ?
F20A C109 F19A 105.5(3) . . ?
F21A C109 F19A 105.4(3) . . ?
F19 C109 F20 106.1(3) . . ?
F21 C109 F20 104.5(3) . . ?
F19 C109 C103 116.2(4) . . ?
F20A C109 C103 114.6(4) . . ?
F21A C109 C103 111.8(4) . . ?
F21 C109 C103 113.1(4) . . ?
F19A C109 C103 111.8(3) . . ?
F20 C109 C103 109.4(4) . . ?
F25A C108 F23A 109.3(3) . . ?
F24 C108 F23 107.0(3) . . ?
F24 C108 F25 103.0(3) . . ?
F23 C108 F25 102.6(3) . . ?
F25A C108 F24A 103.4(3) . . ?
F23A C108 F24A 103.0(3) . . ?
F25A C108 C105 114.0(3) . . ?
F23A C108 C105 116.1(3) . . ?
F24 C108 C105 115.5(3) . . ?
F23 C108 C105 116.9(3) . . ?
F25 C108 C105 110.2(3) . . ?
F24A C108 C105 109.6(3) . . ?

_refine_diff_density_max         0.994
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.063



