#------------------------------------------------------------------------------
#$Date: 2023-06-29 14:09:57 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/33/7713312.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7713312
loop_
_publ_author_name
'McLoughlin, Connor P.'
'Kaseman, Derrick C.'
'Fettinger, James C.'
'Power, Philip P.'
_publ_section_title
;
 Rearrangement of a Ge(II) aryloxide to yield a new Ge(II) oxo-cluster
 [Ge₆(μ₃-O)₄(μ₂-OC₆H₂-2,4,6-Cy₃)₄](NH₃)<sub>0.5</sub>:
 main group aryloxides of Ge(II), Sn(II), and Pb(II)
 [M(OC₆H₂-2,4,6-Cy₃)₂]₂
 (Cy = cyclohexyl).
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00906h
_journal_year                    2023
_chemical_formula_moiety         'C96 H140 Ge6 O8, 4(C7 H8), 0.5(H3 N)'
_chemical_formula_sum            'C124 H173.5 Ge6 N0.5 O8'
_chemical_formula_weight         2234.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-24 deposited with the CCDC.	2023-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.188(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.917(4)
_cell_length_b                   28.936(4)
_cell_length_c                   29.722(4)
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.35
_cell_volume                     23627(6)
_computing_cell_refinement       'SAINT (8.38a) (Bruker, 2017)'
_computing_data_collection       'Apex3 (2019.11-0) (Bruker, 2019)'
_computing_data_reduction        'SAINT (8.38a) (Bruker, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT (Sheldrick, 2015) Acta Cryst., A71, 3-8'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Photon2 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            85260
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.551
_diffrn_reflns_theta_min         1.948
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.4867
_exptl_absorpt_correction_T_min  0.4279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             9416
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.549
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         21934
_refine_ls_number_restraints     403
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1225P)²+123.1404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16435
_reflns_number_total             21934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00906h2.cif
_cod_data_source_block           CM90FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        23627(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C124 H173.50 Ge6 N0.50 O8'
_cod_database_code               7713312
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.27277(3) 0.32782(2) 0.33041(2) 0.03020(17) Uani 1 1 d . . . . .
Ge2 Ge 0.18965(2) 0.27552(2) 0.25535(2) 0.02711(16) Uani 1 1 d . . . . .
Ge3 Ge 0.29956(2) 0.26839(2) 0.24364(2) 0.02673(16) Uani 1 1 d . . . . .
Ge4 Ge 0.31117(2) 0.38175(2) 0.25780(2) 0.02724(16) Uani 1 1 d . . . . .
Ge5 Ge 0.19312(2) 0.38897(2) 0.24345(2) 0.02804(16) Uani 1 1 d . . . . .
Ge6 Ge 0.22355(2) 0.32920(3) 0.16971(2) 0.03092(17) Uani 1 1 d . . . . .
O1 O 0.19243(15) 0.31633(14) 0.30977(14) 0.0280(9) Uani 1 1 d . . . . .
O2 O 0.34329(14) 0.34028(14) 0.31038(14) 0.0277(9) Uani 1 1 d . . . . .
O3 O 0.25687(14) 0.37672(14) 0.28340(14) 0.0272(9) Uani 1 1 d . . . . .
O4 O 0.26034(14) 0.28022(14) 0.28265(14) 0.0266(9) Uani 1 1 d . . . . .
O5 O 0.28658(14) 0.33052(14) 0.21747(14) 0.0270(9) Uani 1 1 d . . . . .
O6 O 0.18933(15) 0.32712(14) 0.21610(14) 0.0280(9) Uani 1 1 d . . . . .
O7 O 0.24148(15) 0.25352(14) 0.18983(14) 0.0276(9) Uani 1 1 d . . . . .
O8 O 0.21786(15) 0.40420(14) 0.19058(14) 0.0279(9) Uani 1 1 d . . . . .
C1 C 0.1692(2) 0.3029(2) 0.3430(2) 0.0278(13) Uani 1 1 d . . . . .
C2 C 0.1786(2) 0.2598(2) 0.3656(2) 0.0308(13) Uani 1 1 d . . . . .
C3 C 0.1532(2) 0.2485(2) 0.3964(2) 0.0375(15) Uani 1 1 d . . . . .
H3 H 0.158827 0.219129 0.411393 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1200(2) 0.2775(2) 0.4064(2) 0.0375(15) Uani 1 1 d . . . . .
C5 C 0.1131(3) 0.3203(2) 0.3849(2) 0.0381(15) Uani 1 1 d . . . . .
H5 H 0.091540 0.341374 0.392670 0.046 Uiso 1 1 calc R U . . .
C6 C 0.1361(2) 0.3342(2) 0.3523(2) 0.0323(14) Uani 1 1 d . . . . .
C7 C 0.2149(2) 0.2255(2) 0.3573(2) 0.0317(14) Uani 1 1 d . . . . .
H7 H 0.231736 0.241169 0.336877 0.038 Uiso 1 1 calc R U . . .
C8 C 0.1907(3) 0.1822(2) 0.3310(3) 0.0432(16) Uani 1 1 d . . . . .
H8A H 0.175230 0.164641 0.351098 0.052 Uiso 1 1 calc R U . . .
H8B H 0.164909 0.191258 0.301668 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2274(3) 0.1519(3) 0.3186(3) 0.0501(19) Uani 1 1 d . . . . .
H9A H 0.240711 0.168456 0.296330 0.060 Uiso 1 1 calc R U . . .
H9B H 0.211015 0.123514 0.302713 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2694(3) 0.1384(3) 0.3634(3) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.256766 0.117683 0.383362 0.068 Uiso 1 1 calc R U . . .
H10B H 0.294442 0.121163 0.353836 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2923(3) 0.1801(3) 0.3917(3) 0.0498(19) Uani 1 1 d . . . . .
H11A H 0.309627 0.198169 0.373609 0.060 Uiso 1 1 calc R U . . .
H11B H 0.316681 0.169913 0.421584 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2544(2) 0.2115(2) 0.4035(2) 0.0377(15) Uani 1 1 d . . . . .
H12A H 0.239387 0.194766 0.424467 0.045 Uiso 1 1 calc R U . . .
H12B H 0.270635 0.239475 0.420380 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0932(3) 0.2636(3) 0.4410(3) 0.0428(17) Uani 1 1 d . . . . .
H13 H 0.070185 0.289262 0.441619 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1280(3) 0.2582(3) 0.4910(3) 0.057(2) Uani 1 1 d . . . . .
H14A H 0.144992 0.287870 0.501317 0.068 Uiso 1 1 calc R U . . .
H14B H 0.152782 0.234672 0.490861 0.068 Uiso 1 1 calc R U . . .
C15 C 0.1021(4) 0.2438(4) 0.5262(3) 0.077(3) Uani 1 1 d . . . . .
H15A H 0.126694 0.238014 0.557350 0.092 Uiso 1 1 calc R U . . .
H15B H 0.081141 0.269579 0.530131 0.092 Uiso 1 1 calc R U . . .
C16 C 0.0719(4) 0.2021(3) 0.5114(3) 0.067(3) Uani 1 1 d . . . . .
H16A H 0.053694 0.196105 0.534012 0.080 Uiso 1 1 calc R U . . .
H16B H 0.093260 0.175168 0.512077 0.080 Uiso 1 1 calc R U . . .
C17 C 0.0359(4) 0.2078(4) 0.4612(3) 0.072(3) Uani 1 1 d . . . . .
H17A H 0.017580 0.178688 0.451240 0.086 Uiso 1 1 calc R U . . .
H17B H 0.012224 0.232551 0.461251 0.086 Uiso 1 1 calc R U . . .
C18 C 0.0632(3) 0.2201(3) 0.4263(3) 0.058(2) Uani 1 1 d . . . . .
H18A H 0.084907 0.194203 0.424477 0.069 Uiso 1 1 calc R U . . .
H18B H 0.039507 0.224597 0.394366 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1285(2) 0.3830(2) 0.3317(2) 0.0377(15) Uani 1 1 d . . . . .
H19 H 0.135779 0.381823 0.300947 0.045 Uiso 1 1 calc R U . . .
C20 C 0.0773(3) 0.4003(3) 0.3209(4) 0.072(3) Uani 1 1 d . . . . .
H20A H 0.067327 0.398425 0.349823 0.086 Uiso 1 1 calc R U . . .
H20B H 0.055135 0.380232 0.296496 0.086 Uiso 1 1 calc R U . . .
C21 C 0.0723(4) 0.4506(3) 0.3029(4) 0.077(3) Uani 1 1 d . . . . .
H21A H 0.078077 0.451910 0.271808 0.092 Uiso 1 1 calc R U . . .
H21B H 0.038925 0.461850 0.298730 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1079(5) 0.4805(3) 0.3371(4) 0.083(3) Uani 1 1 d . . . . .
H22A H 0.101219 0.480046 0.367827 0.099 Uiso 1 1 calc R U . . .
H22B H 0.104188 0.512706 0.325308 0.099 Uiso 1 1 calc R U . . .
C23 C 0.1589(4) 0.4648(3) 0.3444(5) 0.089(4) Uani 1 1 d . . . . .
H23A H 0.182073 0.485196 0.367509 0.107 Uiso 1 1 calc R U . . .
H23B H 0.166401 0.466118 0.314129 0.107 Uiso 1 1 calc R U . . .
C24 C 0.1638(4) 0.4156(3) 0.3629(4) 0.086(4) Uani 1 1 d . . . . .
H24A H 0.197222 0.404532 0.366647 0.103 Uiso 1 1 calc R U . . .
H24B H 0.159329 0.415463 0.394543 0.103 Uiso 1 1 calc R U . . .
C25 C 0.3878(2) 0.3535(2) 0.3429(2) 0.0272(13) Uani 1 1 d . . . . .
C26 C 0.3925(2) 0.3951(2) 0.3674(2) 0.0321(14) Uani 1 1 d . . . . .
C27 C 0.4378(3) 0.4078(2) 0.3980(3) 0.0421(16) Uani 1 1 d . . . . .
H27 H 0.440894 0.436153 0.414761 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4792(2) 0.3798(2) 0.4047(2) 0.0375(15) Uani 1 1 d . . . . .
C29 C 0.4727(2) 0.3382(2) 0.3810(2) 0.0346(14) Uani 1 1 d . . . . .
H29 H 0.499851 0.318064 0.386514 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4274(2) 0.3239(2) 0.3488(2) 0.0300(13) Uani 1 1 d . . . . .
C31 C 0.3503(2) 0.4288(2) 0.3628(2) 0.0365(15) Uani 1 1 d . . . . .
H31 H 0.320230 0.413664 0.341713 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3411(3) 0.4386(3) 0.4099(3) 0.0500(19) Uani 1 1 d . . . . .
H32A H 0.336055 0.409182 0.424693 0.060 Uiso 1 1 calc R U . . .
H32B H 0.369777 0.454314 0.431831 0.060 Uiso 1 1 calc R U . . .
C33 C 0.2965(3) 0.4691(3) 0.4016(4) 0.070(3) Uani 1 1 d . . . . .
H33A H 0.267483 0.451650 0.382574 0.084 Uiso 1 1 calc R U . . .
H33B H 0.291970 0.476408 0.432453 0.084 Uiso 1 1 calc R U . . .
C34 C 0.2996(3) 0.5125(3) 0.3770(4) 0.075(3) Uani 1 1 d . . . . .
H34A H 0.325721 0.532031 0.397697 0.090 Uiso 1 1 calc R U . . .
H34B H 0.268484 0.529506 0.370291 0.090 Uiso 1 1 calc R U . . .
C35 C 0.3101(3) 0.5033(3) 0.3311(4) 0.066(3) Uani 1 1 d . . . . .
H35A H 0.314495 0.533080 0.316471 0.079 Uiso 1 1 calc R U . . .
H35B H 0.282059 0.487122 0.308805 0.079 Uiso 1 1 calc R U . . .
C36 C 0.3560(3) 0.4739(2) 0.3394(3) 0.0496(19) Uani 1 1 d . . . . .
H36A H 0.361574 0.467566 0.308780 0.060 Uiso 1 1 calc R U . . .
H36B H 0.384490 0.490898 0.359853 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5290(3) 0.3949(3) 0.4360(3) 0.0467(18) Uani 1 1 d . . . . .
H37 H 0.551526 0.368220 0.437941 0.056 Uiso 1 1 calc R U . . .
C38 C 0.5483(3) 0.4350(3) 0.4141(3) 0.053(2) Uani 1 1 d . . . . .
H38A H 0.525969 0.461627 0.410349 0.064 Uiso 1 1 calc R U . . .
H38B H 0.548992 0.425881 0.382184 0.064 Uiso 1 1 calc R U . . .
C39 C 0.6000(3) 0.4497(4) 0.4444(4) 0.069(3) Uani 1 1 d . . . . .
H39A H 0.623267 0.424545 0.444875 0.083 Uiso 1 1 calc R U . . .
H39B H 0.610043 0.477380 0.430238 0.083 Uiso 1 1 calc R U . . .
C40 C 0.6010(4) 0.4604(4) 0.4940(4) 0.083(3) Uani 1 1 d . . . . .
H40A H 0.580871 0.488154 0.493727 0.100 Uiso 1 1 calc R U . . .
H40B H 0.634863 0.467675 0.513336 0.100 Uiso 1 1 calc R U . . .
C41 C 0.5824(4) 0.4208(4) 0.5169(3) 0.080(3) Uani 1 1 d . . . . .
H41A H 0.581692 0.430287 0.548665 0.096 Uiso 1 1 calc R U . . .
H41B H 0.604677 0.394094 0.520803 0.096 Uiso 1 1 calc R U . . .
C42 C 0.5309(3) 0.4064(4) 0.4864(3) 0.069(3) Uani 1 1 d . . . . .
H42A H 0.520481 0.379171 0.500858 0.082 Uiso 1 1 calc R U . . .
H42B H 0.507937 0.431961 0.485817 0.082 Uiso 1 1 calc R U . . .
C43 C 0.4228(2) 0.2772(2) 0.3257(2) 0.0305(13) Uani 1 1 d . . . . .
H43 H 0.399514 0.280428 0.292989 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4705(3) 0.2581(3) 0.3210(3) 0.0431(17) Uani 1 1 d . . . . .
H44A H 0.495067 0.256402 0.352776 0.052 Uiso 1 1 calc R U . . .
H44B H 0.482871 0.279435 0.301402 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4635(3) 0.2098(3) 0.2983(3) 0.0499(19) Uani 1 1 d . . . . .
H45A H 0.440720 0.211787 0.265635 0.060 Uiso 1 1 calc R U . . .
H45B H 0.495118 0.198286 0.296447 0.060 Uiso 1 1 calc R U . . .
C46 C 0.4438(3) 0.1764(3) 0.3264(3) 0.053(2) Uani 1 1 d . . . . .
H46A H 0.467625 0.172669 0.358379 0.064 Uiso 1 1 calc R U . . .
H46B H 0.439016 0.145805 0.310656 0.064 Uiso 1 1 calc R U . . .
C47 C 0.3959(3) 0.1934(2) 0.3308(3) 0.0469(18) Uani 1 1 d . . . . .
H47A H 0.384633 0.171897 0.351095 0.056 Uiso 1 1 calc R U . . .
H47B H 0.371092 0.193741 0.299066 0.056 Uiso 1 1 calc R U . . .
C48 C 0.4010(3) 0.2419(2) 0.3521(2) 0.0370(15) Uani 1 1 d . . . . .
H48A H 0.421880 0.240356 0.385498 0.044 Uiso 1 1 calc R U . . .
H48B H 0.368466 0.252921 0.351780 0.044 Uiso 1 1 calc R U . . .
C49 C 0.2447(2) 0.2199(2) 0.1566(2) 0.0287(13) Uani 1 1 d . . . . .
C50 C 0.2803(2) 0.2225(2) 0.1343(2) 0.0311(13) Uani 1 1 d . . . . .
C51 C 0.2824(3) 0.1870(2) 0.1025(2) 0.0385(15) Uani 1 1 d . . . . .
H51 H 0.306530 0.188623 0.087044 0.046 Uiso 1 1 calc R U . . .
C52 C 0.2509(3) 0.1502(2) 0.0930(2) 0.0366(15) Uani 1 1 d . . . . .
C53 C 0.2152(3) 0.1491(2) 0.1155(2) 0.0355(15) Uani 1 1 d . . . . .
H53 H 0.192700 0.124097 0.108796 0.043 Uiso 1 1 calc R U . . .
C54 C 0.2109(2) 0.1830(2) 0.1474(2) 0.0293(13) Uani 1 1 d . . . . .
C55 C 0.3167(2) 0.2617(2) 0.1413(2) 0.0301(13) Uani 1 1 d . . . . .
H55 H 0.307788 0.285185 0.161948 0.036 Uiso 1 1 calc R U . . .
C56 C 0.3692(2) 0.2457(3) 0.1678(3) 0.0410(16) Uani 1 1 d . . . . .
H56A H 0.369698 0.229317 0.197158 0.049 Uiso 1 1 calc R U . . .
H56B H 0.380148 0.223830 0.147555 0.049 Uiso 1 1 calc R U . . .
C57 C 0.4036(3) 0.2866(3) 0.1800(3) 0.0503(19) Uani 1 1 d . . . . .
H57A H 0.436958 0.275610 0.196611 0.060 Uiso 1 1 calc R U . . .
H57B H 0.393610 0.307609 0.201608 0.060 Uiso 1 1 calc R U . . .
C58 C 0.4034(3) 0.3129(3) 0.1357(3) 0.056(2) Uani 1 1 d . . . . .
H58A H 0.417134 0.293189 0.115805 0.067 Uiso 1 1 calc R U . . .
H58B H 0.424036 0.340824 0.144712 0.067 Uiso 1 1 calc R U . . .
C59 C 0.3516(3) 0.3270(3) 0.1077(3) 0.0482(18) Uani 1 1 d . . . . .
H59A H 0.351981 0.342023 0.077896 0.058 Uiso 1 1 calc R U . . .
H59B H 0.339899 0.349960 0.126290 0.058 Uiso 1 1 calc R U . . .
C60 C 0.3163(3) 0.2864(2) 0.0958(2) 0.0416(16) Uani 1 1 d . . . . .
H60A H 0.325821 0.264619 0.074627 0.050 Uiso 1 1 calc R U . . .
H60B H 0.283018 0.297789 0.079078 0.050 Uiso 1 1 calc R U . . .
C61 C 0.2537(3) 0.1124(2) 0.0587(3) 0.0435(17) Uani 1 1 d . . . . .
H61 H 0.227759 0.089258 0.057975 0.052 Uiso 1 1 calc R U . . .
C62 C 0.3019(3) 0.0873(3) 0.0738(3) 0.058(2) Uani 1 1 d . . . . .
H62A H 0.307291 0.073652 0.105537 0.070 Uiso 1 1 calc R U . . .
H62B H 0.328449 0.109738 0.076102 0.070 Uiso 1 1 calc R U . . .
C63 C 0.3037(4) 0.0489(3) 0.0386(3) 0.074(3) Uani 1 1 d . . . . .
H63A H 0.279075 0.024992 0.038088 0.088 Uiso 1 1 calc R U . . .
H63B H 0.336206 0.034036 0.048697 0.088 Uiso 1 1 calc R U . . .
C64 C 0.2936(4) 0.0696(3) -0.0119(3) 0.064(2) Uani 1 1 d . . . . .
H64A H 0.319900 0.091454 -0.011969 0.077 Uiso 1 1 calc R U . . .
H64B H 0.293093 0.044579 -0.034673 0.077 Uiso 1 1 calc R U . . .
C65 C 0.2462(4) 0.0942(3) -0.0266(3) 0.068(3) Uani 1 1 d . . . . .
H65A H 0.219694 0.071523 -0.029902 0.082 Uiso 1 1 calc R U . . .
H65B H 0.241301 0.108575 -0.057972 0.082 Uiso 1 1 calc R U . . .
C66 C 0.2432(4) 0.1314(3) 0.0086(3) 0.059(2) Uani 1 1 d . . . . .
H66A H 0.210308 0.145251 -0.001748 0.071 Uiso 1 1 calc R U . . .
H66B H 0.266985 0.156091 0.008862 0.071 Uiso 1 1 calc R U . . .
C67 C 0.1697(2) 0.1813(2) 0.1686(2) 0.0352(14) Uani 1 1 d . . . . .
H67 H 0.181845 0.195778 0.200677 0.042 Uiso 1 1 calc R U . . .
C68 C 0.1276(3) 0.2102(3) 0.1396(3) 0.054(2) Uani 1 1 d . . . . .
H68A H 0.117071 0.198616 0.106549 0.064 Uiso 1 1 calc R U . . .
H68B H 0.138697 0.242475 0.139062 0.064 Uiso 1 1 calc R U . . .
C69 C 0.0837(3) 0.2094(4) 0.1587(4) 0.070(3) Uani 1 1 d . . . . .
H69A H 0.092612 0.225186 0.189756 0.084 Uiso 1 1 calc R U . . .
H69B H 0.056208 0.226510 0.136609 0.084 Uiso 1 1 calc R U . . .
C70 C 0.0680(3) 0.1604(3) 0.1640(3) 0.063(2) Uani 1 1 d . . . . .
H70A H 0.040919 0.160800 0.177717 0.076 Uiso 1 1 calc R U . . .
H70B H 0.056249 0.145519 0.132504 0.076 Uiso 1 1 calc R U . . .
C71 C 0.1098(3) 0.1333(3) 0.1955(3) 0.057(2) Uani 1 1 d . . . . .
H71A H 0.099095 0.101271 0.198537 0.069 Uiso 1 1 calc R U . . .
H71B H 0.120475 0.147369 0.227476 0.069 Uiso 1 1 calc R U . . .
C72 C 0.1524(3) 0.1326(2) 0.1751(3) 0.0466(18) Uani 1 1 d . . . . .
H72A H 0.179823 0.115044 0.196705 0.056 Uiso 1 1 calc R U . . .
H72B H 0.142220 0.116546 0.144157 0.056 Uiso 1 1 calc R U . . .
C73 C 0.1942(2) 0.4385(2) 0.1578(2) 0.0288(13) Uani 1 1 d . . . . .
C74 C 0.2217(2) 0.4760(2) 0.1512(2) 0.0321(14) Uani 1 1 d . . . . .
C75 C 0.1982(2) 0.5107(2) 0.1199(2) 0.0357(15) Uani 1 1 d . . . . .
H75 H 0.216834 0.535985 0.114756 0.043 Uiso 1 1 calc R U . . .
C76 C 0.1489(2) 0.5097(2) 0.0961(2) 0.0367(15) Uani 1 1 d . . . . .
C77 C 0.1231(3) 0.4710(2) 0.1023(2) 0.0393(16) Uani 1 1 d . . . . .
H77 H 0.089533 0.468684 0.084697 0.047 Uiso 1 1 calc R U . . .
C78 C 0.1446(2) 0.4357(2) 0.1335(2) 0.0351(14) Uani 1 1 d . . . . .
C79 C 0.2769(2) 0.4780(2) 0.1754(2) 0.0312(13) Uani 1 1 d . . . . .
H79 H 0.283514 0.463812 0.207505 0.037 Uiso 1 1 calc R U . . .
C80 C 0.3031(3) 0.4487(3) 0.1488(3) 0.0440(17) Uani 1 1 d . . . . .
H80A H 0.292482 0.416199 0.148948 0.053 Uiso 1 1 calc R U . . .
H80B H 0.293417 0.459148 0.115397 0.053 Uiso 1 1 calc R U . . .
C81 C 0.3578(3) 0.4508(3) 0.1692(3) 0.059(2) Uani 1 1 d . . . . .
H81A H 0.368048 0.435687 0.200643 0.071 Uiso 1 1 calc R U . . .
H81B H 0.372505 0.433521 0.148330 0.071 Uiso 1 1 calc R U . . .
C82 C 0.3763(3) 0.4999(3) 0.1742(3) 0.059(2) Uani 1 1 d . . . . .
H82A H 0.368450 0.514409 0.142605 0.070 Uiso 1 1 calc R U . . .
H82B H 0.412108 0.499967 0.188808 0.070 Uiso 1 1 calc R U . . .
C83 C 0.3527(3) 0.5275(3) 0.2053(3) 0.057(2) Uani 1 1 d . . . . .
H83A H 0.361449 0.513590 0.237308 0.069 Uiso 1 1 calc R U . . .
H83B H 0.364778 0.559691 0.208509 0.069 Uiso 1 1 calc R U . . .
C84 C 0.2977(3) 0.5272(2) 0.1829(3) 0.0462(18) Uani 1 1 d . . . . .
H84A H 0.289113 0.543300 0.152051 0.055 Uiso 1 1 calc R U . . .
H84B H 0.282651 0.544364 0.203601 0.055 Uiso 1 1 calc R U . . .
C85 C 0.1247(3) 0.5495(3) 0.0647(3) 0.0453(18) Uani 1 1 d . . . . .
H85 H 0.151155 0.570988 0.062834 0.054 Uiso 1 1 calc R U . . .
C86 C 0.0970(4) 0.5347(3) 0.0139(3) 0.063(2) Uani 1 1 d . . . . .
H86A H 0.071079 0.512591 0.014478 0.076 Uiso 1 1 calc R U . . .
H86B H 0.119646 0.518786 0.000045 0.076 Uiso 1 1 calc R U . . .
C87 C 0.0741(5) 0.5765(4) -0.0172(3) 0.081(3) Uani 1 1 d . . . . .
H87A H 0.100135 0.596906 -0.020855 0.097 Uiso 1 1 calc R U . . .
H87B H 0.054650 0.565541 -0.049102 0.097 Uiso 1 1 calc R U . . .
C88 C 0.0416(4) 0.6034(4) 0.0049(3) 0.072(3) Uani 1 1 d . . . . .
H88A H 0.028673 0.630969 -0.014734 0.087 Uiso 1 1 calc R U . . .
H88B H 0.013637 0.583842 0.005284 0.087 Uiso 1 1 calc R U . . .
C89 C 0.0685(4) 0.6183(3) 0.0542(4) 0.070(3) Uani 1 1 d . . . . .
H89A H 0.045873 0.634388 0.067958 0.083 Uiso 1 1 calc R U . . .
H89B H 0.094491 0.640322 0.053521 0.083 Uiso 1 1 calc R U . . .
C90 C 0.0911(3) 0.5770(3) 0.0851(3) 0.056(2) Uani 1 1 d . . . . .
H90A H 0.109707 0.588082 0.117195 0.067 Uiso 1 1 calc R U . . .
H90B H 0.064787 0.556541 0.088244 0.067 Uiso 1 1 calc R U . . .
C91 C 0.1123(2) 0.3952(2) 0.1378(2) 0.0378(15) Uani 1 1 d . . . . .
H91 H 0.134131 0.371610 0.158475 0.045 Uiso 1 1 calc R U . . .
C92 C 0.0749(3) 0.4082(3) 0.1618(3) 0.053(2) Uani 1 1 d . . . . .
H92A H 0.091353 0.423718 0.192260 0.064 Uiso 1 1 calc R U . . .
H92B H 0.051244 0.430250 0.141489 0.064 Uiso 1 1 calc R U . . .
C93 C 0.0480(3) 0.3662(4) 0.1707(4) 0.076(3) Uani 1 1 d . . . . .
H93A H 0.022982 0.375903 0.185152 0.092 Uiso 1 1 calc R U . . .
H93B H 0.071143 0.345384 0.193318 0.092 Uiso 1 1 calc R U . . .
C94 C 0.0234(3) 0.3399(4) 0.1243(4) 0.083(4) Uani 1 1 d . . . . .
H94A H 0.008934 0.310969 0.131520 0.099 Uiso 1 1 calc R U . . .
H94B H -0.003220 0.359066 0.103684 0.099 Uiso 1 1 calc R U . . .
C95 C 0.0593(3) 0.3283(3) 0.0979(4) 0.069(3) Uani 1 1 d . . . . .
H95A H 0.041613 0.314832 0.066621 0.083 Uiso 1 1 calc R U . . .
H95B H 0.082928 0.305077 0.116022 0.083 Uiso 1 1 calc R U . . .
C96 C 0.0866(3) 0.3715(3) 0.0908(3) 0.053(2) Uani 1 1 d . . . . .
H96A H 0.110959 0.362854 0.075175 0.064 Uiso 1 1 calc R U . . .
H96B H 0.063348 0.393379 0.069851 0.064 Uiso 1 1 calc R U . . .
C101 C 0.1175(4) 0.5957(3) 0.2725(3) 0.100(4) Uani 0.8 1 d DG U P A 1
C102 C 0.1651(4) 0.6121(3) 0.2874(3) 0.098(5) Uani 0.8 1 d DG U P A 1
H102 H 0.174112 0.636074 0.310295 0.118 Uiso 0.8 1 calc R U P A 1
C103 C 0.1995(3) 0.5934(4) 0.2687(4) 0.118(6) Uani 0.8 1 d G U P A 1
H103 H 0.231958 0.604565 0.278886 0.142 Uiso 0.8 1 calc R U P A 1
C104 C 0.1863(4) 0.5583(4) 0.2352(4) 0.111(5) Uani 0.8 1 d G U P A 1
H104 H 0.209739 0.545474 0.222470 0.134 Uiso 0.8 1 calc R U P A 1
C105 C 0.1387(4) 0.5419(3) 0.2204(3) 0.102(5) Uani 0.8 1 d G U P A 1
H105 H 0.129674 0.517890 0.197462 0.122 Uiso 0.8 1 calc R U P A 1
C106 C 0.1043(3) 0.5606(3) 0.2390(3) 0.091(4) Uani 0.8 1 d DG U P A 1
H106 H 0.071827 0.549398 0.228870 0.109 Uiso 0.8 1 calc R U P A 1
C107 C 0.0809(6) 0.6161(5) 0.2929(6) 0.267(18) Uani 0.8 1 d D U P A 1
H10C H 0.049350 0.600921 0.278858 0.400 Uiso 0.8 1 calc R U P A 1
H10D H 0.091636 0.611536 0.327260 0.400 Uiso 0.8 1 calc R U P A 1
H10E H 0.077595 0.649263 0.285826 0.400 Uiso 0.8 1 calc R U P A 1
C111 C 0.0667(7) 0.5433(7) 0.2080(7) 0.076(14) Uani 0.2 1 d DG U P B 2
C112 C 0.1167(7) 0.5489(11) 0.2182(10) 0.056(12) Uani 0.2 1 d DG U P B 2
H112 H 0.133452 0.533083 0.200052 0.067 Uiso 0.2 1 calc R U P B 2
C113 C 0.1421(10) 0.5778(13) 0.2551(12) 0.085(15) Uani 0.2 1 d G U P B 2
H113 H 0.176214 0.581624 0.262057 0.102 Uiso 0.2 1 calc R U P B 2
C114 C 0.1175(14) 0.6010(12) 0.2817(11) 0.100(4) Uani 0.2 1 d G U P B 2
H114 H 0.134868 0.620701 0.306863 0.120 Uiso 0.2 1 calc R U P B 2
C115 C 0.0675(14) 0.5954(15) 0.2715(13) 0.16(3) Uani 0.2 1 d G U P B 2
H115 H 0.050760 0.611237 0.289666 0.189 Uiso 0.2 1 calc R U P B 2
C116 C 0.0421(10) 0.5665(13) 0.2346(12) 0.11(2) Uani 0.2 1 d DG U P B 2
H116 H 0.007997 0.562697 0.227661 0.133 Uiso 0.2 1 calc R U P B 2
C117 C 0.0396(8) 0.5123(8) 0.1684(8) 0.019(5) Uani 0.2 1 d D U P B 2
H11C H 0.005011 0.512188 0.165925 0.028 Uiso 0.2 1 calc R U P B 2
H11D H 0.043428 0.523527 0.138652 0.028 Uiso 0.2 1 calc R U P B 2
H11E H 0.052608 0.480855 0.174625 0.028 Uiso 0.2 1 calc R U P B 2
C121 C 0.2629(3) 0.3681(3) 0.4948(3) 0.057(3) Uani 0.66 1 d DG U P C 1
C122 C 0.3119(3) 0.3791(3) 0.5141(4) 0.075(4) Uani 0.66 1 d DG U P C 1
H122 H 0.336084 0.358288 0.510923 0.090 Uiso 0.66 1 calc R U P C 1
C123 C 0.3256(3) 0.4207(4) 0.5380(4) 0.111(7) Uani 0.66 1 d G U P C 1
H123 H 0.359054 0.428275 0.551140 0.134 Uiso 0.66 1 calc R U P C 1
C124 C 0.2902(5) 0.4512(3) 0.5426(4) 0.090(5) Uani 0.66 1 d G U P C 1
H124 H 0.299521 0.479641 0.558937 0.108 Uiso 0.66 1 calc R U P C 1
C125 C 0.2412(4) 0.4402(3) 0.5234(4) 0.072(4) Uani 0.66 1 d G U P C 1
H125 H 0.217017 0.461020 0.526519 0.087 Uiso 0.66 1 calc R U P C 1
C126 C 0.2275(3) 0.3986(3) 0.4995(4) 0.063(4) Uani 0.66 1 d DG U P C 1
H126 H 0.194046 0.391032 0.486303 0.076 Uiso 0.66 1 calc R U P C 1
C127 C 0.2483(5) 0.3233(4) 0.4692(4) 0.097(6) Uani 0.66 1 d D U P C 1
H12C H 0.212760 0.320976 0.457904 0.145 Uiso 0.66 1 calc R U P C 1
H12D H 0.260812 0.322120 0.442079 0.145 Uiso 0.66 1 calc R U P C 1
H12E H 0.261906 0.297613 0.490668 0.145 Uiso 0.66 1 calc R U P C 1
C131 C 0.3112(6) 0.4002(6) 0.5215(4) 0.091(12) Uani 0.34 1 d DG U P D 2
C132 C 0.2949(7) 0.3605(6) 0.4950(7) 0.086(10) Uani 0.34 1 d DG U P D 2
H132 H 0.317654 0.339821 0.488601 0.103 Uiso 0.34 1 calc R U P D 2
C133 C 0.2454(8) 0.3510(7) 0.4777(8) 0.104(14) Uani 0.34 1 d G U P D 2
H133 H 0.234247 0.323865 0.459593 0.125 Uiso 0.34 1 calc R U P D 2
C134 C 0.2121(6) 0.3812(9) 0.4871(8) 0.085(11) Uani 0.34 1 d G U P D 2
H134 H 0.178270 0.374741 0.475274 0.102 Uiso 0.34 1 calc R U P D 2
C135 C 0.2284(7) 0.4209(8) 0.5136(9) 0.080(11) Uani 0.34 1 d G U P D 2
H135 H 0.205700 0.441574 0.519964 0.095 Uiso 0.34 1 calc R U P D 2
C136 C 0.2780(7) 0.4304(6) 0.5308(7) 0.075(9) Uani 0.34 1 d DG U P D 2
H136 H 0.289107 0.457530 0.548974 0.090 Uiso 0.34 1 calc R U P D 2
C137 C 0.3650(7) 0.4104(9) 0.5402(6) 0.130(16) Uani 0.34 1 d D U P D 2
H13A H 0.370152 0.439453 0.557994 0.194 Uiso 0.34 1 calc R U P D 2
H13B H 0.381613 0.385230 0.561045 0.194 Uiso 0.34 1 calc R U P D 2
H13C H 0.378083 0.413150 0.513610 0.194 Uiso 0.34 1 calc R U P D 2
C141 C 0.0906(5) 0.3057(4) 0.9763(4) 0.096(7) Uani 0.55 1 d DG U P E 1
C142 C 0.0572(4) 0.2697(5) 0.9678(5) 0.092(7) Uani 0.55 1 d DG U P E 1
H142 H 0.024179 0.275004 0.949669 0.111 Uiso 0.55 1 calc R U P E 1
C143 C 0.0720(6) 0.2260(5) 0.9859(6) 0.092(7) Uani 0.55 1 d G U P E 1
H143 H 0.049137 0.201329 0.980083 0.111 Uiso 0.55 1 calc R U P E 1
C144 C 0.1202(7) 0.2182(4) 1.0125(6) 0.101(8) Uani 0.55 1 d G U P E 1
H144 H 0.130350 0.188308 1.024815 0.122 Uiso 0.55 1 calc R U P E 1
C145 C 0.1536(5) 0.2542(6) 1.0210(6) 0.106(8) Uani 0.55 1 d G U P E 1
H145 H 0.186605 0.248963 1.039134 0.127 Uiso 0.55 1 calc R U P E 1
C146 C 0.1388(4) 0.2980(5) 1.0029(5) 0.104(8) Uani 0.55 1 d DG U P E 1
H146 H 0.161648 0.322640 1.008721 0.124 Uiso 0.55 1 calc R U P E 1
C147 C 0.0744(7) 0.3531(5) 0.9567(5) 0.149(12) Uani 0.55 1 d D U P E 1
H14C H 0.102168 0.374347 0.965871 0.224 Uiso 0.55 1 calc R U P E 1
H14D H 0.061440 0.351501 0.922083 0.224 Uiso 0.55 1 calc R U P E 1
H14E H 0.048958 0.364392 0.969365 0.224 Uiso 0.55 1 calc R U P E 1
C151 C 0.1326(4) 0.2661(4) 1.0050(3) 0.056(5) Uani 0.45 1 d DG U P F 2
C152 C 0.1159(5) 0.3090(4) 0.9857(6) 0.078(7) Uani 0.45 1 d DG U P F 2
H152 H 0.138041 0.333952 0.988989 0.094 Uiso 0.45 1 calc R U P F 2
C153 C 0.0667(6) 0.3155(5) 0.9616(7) 0.117(11) Uani 0.45 1 d G U P F 2
H153 H 0.055292 0.344791 0.948469 0.141 Uiso 0.45 1 calc R U P F 2
C154 C 0.0343(4) 0.2790(7) 0.9569(6) 0.099(9) Uani 0.45 1 d G U P F 2
H154 H 0.000670 0.283362 0.940412 0.119 Uiso 0.45 1 calc R U P F 2
C155 C 0.0510(4) 0.2360(6) 0.9761(6) 0.073(7) Uani 0.45 1 d G U P F 2
H155 H 0.028797 0.211092 0.972874 0.088 Uiso 0.45 1 calc R U P F 2
C156 C 0.1001(5) 0.2296(4) 1.0002(5) 0.054(5) Uani 0.45 1 d DG U P F 2
H156 H 0.111546 0.200252 1.013395 0.065 Uiso 0.45 1 calc R U P F 2
C157 C 0.1856(5) 0.2593(6) 1.0309(5) 0.080(7) Uani 0.45 1 d D U P F 2
H15C H 0.191206 0.227322 1.042183 0.120 Uiso 0.45 1 calc R U P F 2
H15D H 0.204622 0.265696 1.009520 0.120 Uiso 0.45 1 calc R U P F 2
H15E H 0.195609 0.280424 1.058008 0.120 Uiso 0.45 1 calc R U P F 2
C161 C 0.4735(6) 0.6880(5) 0.2289(6) 0.062(5) Uani 0.5 1 d G U P G -1
C162 C 0.4581(7) 0.7333(5) 0.2177(9) 0.114(10) Uani 0.5 1 d DG U P G -1
H162 H 0.427621 0.739255 0.194512 0.136 Uiso 0.5 1 calc R U P G -1
C163 C 0.4872(11) 0.7699(5) 0.2406(14) 0.126(10) Uani 0.5 1 d G U P G -1
H163 H 0.476675 0.800793 0.232930 0.151 Uiso 0.5 1 calc R U P G -1
C164 C 0.5318(10) 0.7612(6) 0.2746(13) 0.181(19) Uani 0.5 1 d G U P G -1
H164 H 0.551695 0.786134 0.290154 0.218 Uiso 0.5 1 calc R U P G -1
C165 C 0.5472(7) 0.7159(7) 0.2857(8) 0.109(10) Uani 0.5 1 d G U P G -1
H165 H 0.577663 0.709937 0.308960 0.131 Uiso 0.5 1 calc R U P G -1
C166 C 0.5181(7) 0.6793(5) 0.2629(8) 0.27(3) Uani 0.5 1 d DG U P G -1
H166 H 0.528610 0.648398 0.270542 0.329 Uiso 0.5 1 calc R U P G -1
C167 C 0.4469(11) 0.6507(11) 0.2022(12) 0.159(14) Uani 0.5 1 d D U P G -1
H16C H 0.462895 0.621530 0.214914 0.238 Uiso 0.5 1 calc R U P G -1
H16D H 0.413728 0.650876 0.204183 0.238 Uiso 0.5 1 calc R U P G -1
H16E H 0.445780 0.653938 0.169055 0.238 Uiso 0.5 1 calc R U P G -1
C171 C 0.4848(7) 0.4651(4) 0.2729(6) 0.058(5) Uani 0.5 1 d DG U P H -1
C172 C 0.4756(6) 0.4198(5) 0.2831(6) 0.066(5) Uani 0.5 1 d DG U P H -1
H172 H 0.457971 0.413722 0.304636 0.080 Uiso 0.5 1 calc R U P H -1
C173 C 0.4921(11) 0.3833(4) 0.2618(10) 0.097(8) Uani 0.5 1 d G U P H -1
H173 H 0.485797 0.352348 0.268739 0.116 Uiso 0.5 1 calc R U P H -1
C174 C 0.5179(11) 0.3922(5) 0.2303(10) 0.137(14) Uani 0.5 1 d G U P H -1
H174 H 0.529167 0.367254 0.215723 0.165 Uiso 0.5 1 calc R U P H -1
C175 C 0.5271(8) 0.4375(6) 0.2201(7) 0.095(9) Uani 0.5 1 d G U P H -1
H175 H 0.544712 0.443534 0.198604 0.114 Uiso 0.5 1 calc R U P H -1
C176 C 0.5106(8) 0.4739(5) 0.2415(7) 0.126(13) Uani 0.5 1 d DG U P H -1
H176 H 0.516887 0.504909 0.234501 0.151 Uiso 0.5 1 calc R U P H -1
C177 C 0.4738(12) 0.5041(6) 0.3013(10) 0.146(12) Uani 0.5 1 d D U P H -1
H17C H 0.482373 0.533565 0.289692 0.219 Uiso 0.5 1 calc R U P H -1
H17D H 0.439015 0.504022 0.298109 0.219 Uiso 0.5 1 calc R U P H -1
H17E H 0.492818 0.500276 0.334763 0.219 Uiso 0.5 1 calc R U P H -1
N181 N 0.3759(10) 0.4562(10) 0.2573(11) 0.061(7) Uani 0.25 1 d . U P . .
N191 N 0.1162(11) 0.4516(11) 0.2409(11) 0.063(8) Uani 0.25 1 d D U P . .
H19E H 0.132(8) 0.426(4) 0.252(7) 0.095 Uiso 0.25 1 d D U P . .
H19F H 0.135(7) 0.460(8) 0.224(6) 0.095 Uiso 0.25 1 d D U P . .
H19G H 0.130(8) 0.469(6) 0.265(4) 0.095 Uiso 0.25 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Ge1 O3 92.46(16) . . ?
O4 Ge1 O1 75.70(16) . . ?
O3 Ge1 O1 85.32(16) . . ?
O4 Ge1 O2 84.20(15) . . ?
O3 Ge1 O2 74.45(16) . . ?
O1 Ge1 O2 150.79(14) . . ?
O6 Ge2 O4 90.25(17) . . ?
O6 Ge2 O1 91.39(17) . . ?
O4 Ge2 O1 81.33(16) . . ?
O4 Ge3 O5 90.01(17) . . ?
O4 Ge3 O7 90.85(17) . . ?
O5 Ge3 O7 82.44(16) . . ?
O5 Ge4 O3 89.98(17) . . ?
O5 Ge4 O2 90.93(17) . . ?
O3 Ge4 O2 83.23(16) . . ?
O3 Ge5 O6 90.39(17) . . ?
O3 Ge5 O8 91.00(17) . . ?
O6 Ge5 O8 81.97(17) . . ?
O5 Ge6 O6 92.99(17) . . ?
O5 Ge6 O8 84.99(16) . . ?
O6 Ge6 O8 74.85(16) . . ?
O5 Ge6 O7 75.02(16) . . ?
O6 Ge6 O7 84.75(16) . . ?
O8 Ge6 O7 150.61(14) . . ?
C1 O1 Ge2 120.0(4) . . ?
C1 O1 Ge1 122.0(3) . . ?
Ge2 O1 Ge1 94.96(16) . . ?
C25 O2 Ge4 119.2(3) . . ?
C25 O2 Ge1 123.8(3) . . ?
Ge4 O2 Ge1 93.67(16) . . ?
Ge5 O3 Ge1 123.7(2) . . ?
Ge5 O3 Ge4 119.1(2) . . ?
Ge1 O3 Ge4 107.24(19) . . ?
Ge3 O4 Ge1 124.8(2) . . ?
Ge3 O4 Ge2 118.9(2) . . ?
Ge1 O4 Ge2 106.59(18) . . ?
Ge4 O5 Ge6 124.1(2) . . ?
Ge4 O5 Ge3 118.7(2) . . ?
Ge6 O5 Ge3 107.18(19) . . ?
Ge2 O6 Ge6 124.0(2) . . ?
Ge2 O6 Ge5 118.5(2) . . ?
Ge6 O6 Ge5 107.07(19) . . ?
C49 O7 Ge3 119.5(4) . . ?
C49 O7 Ge6 122.5(3) . . ?
Ge3 O7 Ge6 93.98(16) . . ?
C73 O8 Ge5 119.4(3) . . ?
C73 O8 Ge6 122.9(3) . . ?
Ge5 O8 Ge6 94.54(16) . . ?
C2 C1 C6 121.3(6) . . ?
C2 C1 O1 121.1(5) . . ?
C6 C1 O1 117.5(5) . . ?
C3 C2 C1 117.7(6) . . ?
C3 C2 C7 119.3(6) . . ?
C1 C2 C7 123.0(5) . . ?
C4 C3 C2 123.4(6) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 117.3(6) . . ?
C3 C4 C13 121.4(6) . . ?
C5 C4 C13 121.3(6) . . ?
C4 C5 C6 123.3(6) . . ?
C4 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C1 116.9(6) . . ?
C5 C6 C19 120.3(6) . . ?
C1 C6 C19 122.5(6) . . ?
C2 C7 C8 113.1(6) . . ?
C2 C7 C12 112.7(5) . . ?
C8 C7 C12 109.6(5) . . ?
C2 C7 H7 107.1 . . ?
C8 C7 H7 107.1 . . ?
C12 C7 H7 107.1 . . ?
C9 C8 C7 111.0(6) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.2(6) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C10 C9 111.7(6) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 112.3(7) . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C7 C12 C11 109.5(6) . . ?
C7 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C7 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C18 C13 C14 109.9(6) . . ?
C18 C13 C4 113.0(6) . . ?
C14 C13 C4 111.5(6) . . ?
C18 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C4 C13 H13 107.4 . . ?
C13 C14 C15 112.5(7) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 113.0(8) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 C17 111.1(8) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 110.2(7) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C13 C18 C17 111.6(7) . . ?
C13 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C13 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C24 C19 C20 111.3(8) . . ?
C24 C19 C6 110.6(6) . . ?
C20 C19 C6 113.8(6) . . ?
C24 C19 H19 106.9 . . ?
C20 C19 H19 106.9 . . ?
C6 C19 H19 106.9 . . ?
C19 C20 C21 111.5(7) . . ?
C19 C20 H20A 109.3 . . ?
C21 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C21 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 110.2(8) . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 111.4(8) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 108.3(10) . . ?
C22 C23 H23A 110.0 . . ?
C24 C23 H23A 110.0 . . ?
C22 C23 H23B 110.0 . . ?
C24 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C19 C24 C23 113.8(8) . . ?
C19 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C19 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C30 121.4(6) . . ?
C26 C25 O2 121.1(5) . . ?
C30 C25 O2 117.5(5) . . ?
C27 C26 C25 119.4(6) . . ?
C27 C26 C31 116.8(6) . . ?
C25 C26 C31 123.8(5) . . ?
C26 C27 C28 121.8(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 117.1(6) . . ?
C29 C28 C37 121.2(6) . . ?
C27 C28 C37 121.7(6) . . ?
C28 C29 C30 123.3(6) . . ?
C28 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C25 C30 C29 116.9(6) . . ?
C25 C30 C43 122.8(6) . . ?
C29 C30 C43 120.1(6) . . ?
C36 C31 C32 109.6(6) . . ?
C36 C31 C26 113.1(6) . . ?
C32 C31 C26 113.3(6) . . ?
C36 C31 H31 106.8 . . ?
C32 C31 H31 106.8 . . ?
C26 C31 H31 106.8 . . ?
C33 C32 C31 109.8(7) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C32 113.4(8) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C35 111.1(7) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 111.1(8) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 110.0(7) . . ?
C31 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C31 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C28 C37 C42 114.0(7) . . ?
C28 C37 C38 111.2(6) . . ?
C42 C37 C38 110.4(7) . . ?
C28 C37 H37 106.9 . . ?
C42 C37 H37 106.9 . . ?
C38 C37 H37 106.9 . . ?
C37 C38 C39 112.2(7) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 110.6(8) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 112.6(8) . . ?
C39 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
C39 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 110.8(8) . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C37 C42 C41 111.9(8) . . ?
C37 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
C37 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C30 C43 C44 114.4(5) . . ?
C30 C43 C48 110.8(5) . . ?
C44 C43 C48 109.4(5) . . ?
C30 C43 H43 107.3 . . ?
C44 C43 H43 107.3 . . ?
C48 C43 H43 107.3 . . ?
C43 C44 C45 111.7(6) . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C46 C45 C44 111.2(6) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 110.8(6) . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 C48 111.2(6) . . ?
C46 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C43 113.6(6) . . ?
C47 C48 H48A 108.8 . . ?
C43 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C43 C48 H48B 108.8 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 O7 121.1(5) . . ?
C50 C49 C54 121.4(5) . . ?
O7 C49 C54 117.5(5) . . ?
C49 C50 C51 118.1(6) . . ?
C49 C50 C55 124.2(5) . . ?
C51 C50 C55 117.7(5) . . ?
C52 C51 C50 122.7(6) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C51 C52 C53 117.5(6) . . ?
C51 C52 C61 121.8(6) . . ?
C53 C52 C61 120.6(6) . . ?
C52 C53 C54 123.0(6) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C49 117.3(6) . . ?
C53 C54 C67 120.5(6) . . ?
C49 C54 C67 122.1(5) . . ?
C50 C55 C60 114.5(5) . . ?
C50 C55 C56 112.0(5) . . ?
C60 C55 C56 109.0(5) . . ?
C50 C55 H55 107.0 . . ?
C60 C55 H55 107.0 . . ?
C56 C55 H55 107.0 . . ?
C57 C56 C55 110.7(6) . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C56 C57 C58 111.0(6) . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 C59 110.1(6) . . ?
C57 C58 H58A 109.6 . . ?
C59 C58 H58A 109.6 . . ?
C57 C58 H58B 109.6 . . ?
C59 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C58 C59 C60 113.3(7) . . ?
C58 C59 H59A 108.9 . . ?
C60 C59 H59A 108.9 . . ?
C58 C59 H59B 108.9 . . ?
C60 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 C55 109.6(6) . . ?
C59 C60 H60A 109.7 . . ?
C55 C60 H60A 109.7 . . ?
C59 C60 H60B 109.7 . . ?
C55 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C62 C61 C52 112.6(6) . . ?
C62 C61 C66 110.2(7) . . ?
C52 C61 C66 111.2(6) . . ?
C62 C61 H61 107.5 . . ?
C52 C61 H61 107.5 . . ?
C66 C61 H61 107.5 . . ?
C61 C62 C63 111.7(7) . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?
C62 C63 C64 109.8(7) . . ?
C62 C63 H63A 109.7 . . ?
C64 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
C64 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
C65 C64 C63 110.5(8) . . ?
C65 C64 H64A 109.6 . . ?
C63 C64 H64A 109.6 . . ?
C65 C64 H64B 109.6 . . ?
C63 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 112.4(8) . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65B 109.1 . . ?
C66 C65 H65B 109.1 . . ?
H65A C65 H65B 107.9 . . ?
C65 C66 C61 112.4(7) . . ?
C65 C66 H66A 109.1 . . ?
C61 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
C61 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
C68 C67 C54 110.2(6) . . ?
C68 C67 C72 110.3(6) . . ?
C54 C67 C72 114.4(6) . . ?
C68 C67 H67 107.2 . . ?
C54 C67 H67 107.2 . . ?
C72 C67 H67 107.2 . . ?
C67 C68 C69 113.1(7) . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68B 109.0 . . ?
C69 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C70 C69 C68 111.0(8) . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C68 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C71 C70 C69 110.4(7) . . ?
C71 C70 H70A 109.6 . . ?
C69 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C70 C71 C72 110.5(7) . . ?
C70 C71 H71A 109.6 . . ?
C72 C71 H71A 109.6 . . ?
C70 C71 H71B 109.6 . . ?
C72 C71 H71B 109.6 . . ?
H71A C71 H71B 108.1 . . ?
C67 C72 C71 111.9(6) . . ?
C67 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C67 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C78 C73 C74 120.9(6) . . ?
C78 C73 O8 121.2(5) . . ?
C74 C73 O8 117.9(5) . . ?
C75 C74 C73 118.2(6) . . ?
C75 C74 C79 120.5(6) . . ?
C73 C74 C79 121.3(5) . . ?
C76 C75 C74 122.7(6) . . ?
C76 C75 H75 118.7 . . ?
C74 C75 H75 118.7 . . ?
C75 C76 C77 117.4(6) . . ?
C75 C76 C85 120.4(6) . . ?
C77 C76 C85 122.2(6) . . ?
C76 C77 C78 122.3(6) . . ?
C76 C77 H77 118.9 . . ?
C78 C77 H77 118.9 . . ?
C77 C78 C73 118.5(6) . . ?
C77 C78 C91 117.5(6) . . ?
C73 C78 C91 124.0(6) . . ?
C80 C79 C74 110.5(5) . . ?
C80 C79 C84 111.0(6) . . ?
C74 C79 C84 113.9(5) . . ?
C80 C79 H79 107.0 . . ?
C74 C79 H79 107.0 . . ?
C84 C79 H79 107.0 . . ?
C81 C80 C79 113.5(6) . . ?
C81 C80 H80A 108.9 . . ?
C79 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
C79 C80 H80B 108.9 . . ?
H80A C80 H80B 107.7 . . ?
C82 C81 C80 111.9(7) . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C80 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 C83 109.9(7) . . ?
C81 C82 H82A 109.7 . . ?
C83 C82 H82A 109.7 . . ?
C81 C82 H82B 109.7 . . ?
C83 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C84 C83 C82 109.6(7) . . ?
C84 C83 H83A 109.7 . . ?
C82 C83 H83A 109.7 . . ?
C84 C83 H83B 109.7 . . ?
C82 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C83 C84 C79 112.2(6) . . ?
C83 C84 H84A 109.2 . . ?
C79 C84 H84A 109.2 . . ?
C83 C84 H84B 109.2 . . ?
C79 C84 H84B 109.2 . . ?
H84A C84 H84B 107.9 . . ?
C76 C85 C90 112.5(6) . . ?
C76 C85 C86 113.2(7) . . ?
C90 C85 C86 109.7(7) . . ?
C76 C85 H85 107.0 . . ?
C90 C85 H85 107.0 . . ?
C86 C85 H85 107.0 . . ?
C85 C86 C87 111.6(7) . . ?
C85 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
C87 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C86 110.5(8) . . ?
C88 C87 H87A 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 108.1 . . ?
C89 C88 C87 111.7(8) . . ?
C89 C88 H88A 109.3 . . ?
C87 C88 H88A 109.3 . . ?
C89 C88 H88B 109.3 . . ?
C87 C88 H88B 109.3 . . ?
H88A C88 H88B 107.9 . . ?
C88 C89 C90 111.1(8) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C85 C90 C89 112.0(7) . . ?
C85 C90 H90A 109.2 . . ?
C89 C90 H90A 109.2 . . ?
C85 C90 H90B 109.2 . . ?
C89 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
C92 C91 C96 109.1(6) . . ?
C92 C91 C78 113.2(6) . . ?
C96 C91 C78 113.8(6) . . ?
C92 C91 H91 106.8 . . ?
C96 C91 H91 106.8 . . ?
C78 C91 H91 106.8 . . ?
C93 C92 C91 111.4(7) . . ?
C93 C92 H92A 109.4 . . ?
C91 C92 H92A 109.4 . . ?
C93 C92 H92B 109.4 . . ?
C91 C92 H92B 109.4 . . ?
H92A C92 H92B 108.0 . . ?
C92 C93 C94 111.0(8) . . ?
C92 C93 H93A 109.4 . . ?
C94 C93 H93A 109.4 . . ?
C92 C93 H93B 109.4 . . ?
C94 C93 H93B 109.4 . . ?
H93A C93 H93B 108.0 . . ?
C95 C94 C93 111.9(7) . . ?
C95 C94 H94A 109.2 . . ?
C93 C94 H94A 109.2 . . ?
C95 C94 H94B 109.2 . . ?
C93 C94 H94B 109.2 . . ?
H94A C94 H94B 107.9 . . ?
C94 C95 C96 110.8(8) . . ?
C94 C95 H95A 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C96 C95 H95B 109.5 . . ?
H95A C95 H95B 108.1 . . ?
C91 C96 C95 111.6(7) . . ?
C91 C96 H96A 109.3 . . ?
C95 C96 H96A 109.3 . . ?
C91 C96 H96B 109.3 . . ?
C95 C96 H96B 109.3 . . ?
H96A C96 H96B 108.0 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 119.5(4) . . ?
C106 C101 C107 120.5(4) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C101 C107 H10C 109.5 . . ?
C101 C107 H10D 109.5 . . ?
H10C C107 H10D 109.5 . . ?
C101 C107 H10E 109.5 . . ?
H10C C107 H10E 109.5 . . ?
H10D C107 H10E 109.5 . . ?
C112 C111 C116 120.0 . . ?
C112 C111 C117 119.8(4) . . ?
C116 C111 C117 120.2(4) . . ?
C111 C112 C113 120.0 . . ?
C111 C112 H112 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C115 C114 C113 120.0 . . ?
C115 C114 H114 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 H115 120.0 . . ?
C116 C115 H115 120.0 . . ?
C115 C116 C111 120.0 . . ?
C115 C116 H116 120.0 . . ?
C111 C116 H116 120.0 . . ?
C111 C117 H11C 109.5 . . ?
C111 C117 H11D 109.5 . . ?
H11C C117 H11D 109.5 . . ?
C111 C117 H11E 109.5 . . ?
H11C C117 H11E 109.5 . . ?
H11D C117 H11E 109.5 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C127 119.9(4) . . ?
C126 C121 C127 120.1(4) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C121 C127 H12C 109.5 . . ?
C121 C127 H12D 109.5 . . ?
H12C C127 H12D 109.5 . . ?
C121 C127 H12E 109.5 . . ?
H12C C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 C137 119.9(4) . . ?
C136 C131 C137 120.1(4) . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 H132 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 H133 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C133 C134 H134 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H136 120.0 . . ?
C131 C136 H136 120.0 . . ?
C131 C137 H13A 109.5 . . ?
C131 C137 H13B 109.5 . . ?
H13A C137 H13B 109.5 . . ?
C131 C137 H13C 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 C147 119.9(4) . . ?
C146 C141 C147 120.1(4) . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H142 120.0 . . ?
C143 C142 H142 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 H144 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C146 C145 H145 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H146 120.0 . . ?
C141 C146 H146 120.0 . . ?
C141 C147 H14C 109.5 . . ?
C141 C147 H14D 109.5 . . ?
H14C C147 H14D 109.5 . . ?
C141 C147 H14E 109.5 . . ?
H14C C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 C157 119.8(4) . . ?
C156 C151 C157 120.2(4) . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C151 C152 H152 120.0 . . ?
C152 C153 C154 120.0 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 H153 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H154 120.0 . . ?
C153 C154 H154 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 H156 120.0 . . ?
C151 C156 H156 120.0 . . ?
C151 C157 H15C 109.5 . . ?
C151 C157 H15D 109.5 . . ?
H15C C157 H15D 109.5 . . ?
C151 C157 H15E 109.5 . . ?
H15C C157 H15E 109.5 . . ?
H15D C157 H15E 109.5 . . ?
C162 C161 C166 120.0 . . ?
C162 C161 C167 120.5(4) . . ?
C166 C161 C167 119.1(4) . . ?
C161 C162 C163 120.0 . . ?
C161 C162 H162 120.0 . . ?
C163 C162 H162 120.0 . . ?
C164 C163 C162 120.0 . . ?
C164 C163 H163 120.0 . . ?
C162 C163 H163 120.0 . . ?
C163 C164 C165 120.0 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 H164 120.0 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 H165 120.0 . . ?
C164 C165 H165 120.0 . . ?
C165 C166 C161 120.0 . . ?
C165 C166 H166 120.0 . . ?
C161 C166 H166 120.0 . . ?
C161 C167 H16C 109.5 . . ?
C161 C167 H16D 109.5 . . ?
H16C C167 H16D 109.5 . . ?
C161 C167 H16E 109.5 . . ?
H16C C167 H16E 109.5 . . ?
H16D C167 H16E 109.5 . . ?
C172 C171 C176 120.0 . . ?
C172 C171 C177 119.9(4) . . ?
C176 C171 C177 119.5(4) . . ?
C173 C172 C171 120.0 . . ?
C173 C172 H172 120.0 . . ?
C171 C172 H172 120.0 . . ?
C172 C173 C174 120.0 . . ?
C172 C173 H173 120.0 . . ?
C174 C173 H173 120.0 . . ?
C175 C174 C173 120.0 . . ?
C175 C174 H174 120.0 . . ?
C173 C174 H174 120.0 . . ?
C174 C175 C176 120.0 . . ?
C174 C175 H175 120.0 . . ?
C176 C175 H175 120.0 . . ?
C175 C176 C171 120.0 . . ?
C175 C176 H176 120.0 . . ?
C171 C176 H176 120.0 . . ?
C171 C177 H17C 109.5 . . ?
C171 C177 H17D 109.5 . . ?
H17C C177 H17D 109.5 . . ?
C171 C177 H17E 109.5 . . ?
H17C C177 H17E 109.5 . . ?
H17D C177 H17E 109.5 . . ?
H19E N191 H19F 96.7(15) . . ?
H19E N191 H19G 96.6(15) . . ?
H19F N191 H19G 96.7(15) . . ?
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 O4 1.930(4) . ?
Ge1 O3 1.940(4) . ?
Ge1 O1 2.235(4) . ?
Ge1 O2 2.324(4) . ?
Ge2 O6 1.893(4) . ?
Ge2 O4 1.955(4) . ?
Ge2 O1 1.984(4) . ?
Ge3 O4 1.889(4) . ?
Ge3 O5 1.948(4) . ?
Ge3 O7 1.971(4) . ?
Ge4 O5 1.899(4) . ?
Ge4 O3 1.952(4) . ?
Ge4 O2 1.959(4) . ?
Ge5 O3 1.889(4) . ?
Ge5 O6 1.954(4) . ?
Ge5 O8 1.969(4) . ?
Ge6 O5 1.930(4) . ?
Ge6 O6 1.933(4) . ?
Ge6 O8 2.277(4) . ?
Ge6 O7 2.287(4) . ?
O1 C1 1.410(7) . ?
O2 C25 1.400(7) . ?
O7 C49 1.412(7) . ?
O8 C73 1.410(7) . ?
C1 C2 1.402(9) . ?
C1 C6 1.407(9) . ?
C2 C3 1.381(9) . ?
C2 C7 1.519(9) . ?
C3 C4 1.376(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(10) . ?
C4 C13 1.523(9) . ?
C5 C6 1.395(9) . ?
C5 H5 0.9500 . ?
C6 C19 1.527(9) . ?
C7 C8 1.526(9) . ?
C7 C12 1.542(9) . ?
C7 H7 1.0000 . ?
C8 C9 1.508(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.546(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.504(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.545(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.513(11) . ?
C13 C14 1.521(11) . ?
C13 H13 1.0000 . ?
C14 C15 1.523(10) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.473(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.540(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.531(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.484(12) . ?
C19 C20 1.500(10) . ?
C19 H19 1.0000 . ?
C20 C21 1.542(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.480(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.493(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.392(9) . ?
C25 C30 1.397(8) . ?
C26 C27 1.390(9) . ?
C26 C31 1.537(9) . ?
C27 C28 1.407(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(10) . ?
C28 C37 1.514(9) . ?
C29 C30 1.421(9) . ?
C29 H29 0.9500 . ?
C30 C43 1.502(9) . ?
C31 C36 1.510(10) . ?
C31 C32 1.533(10) . ?
C31 H31 1.0000 . ?
C32 C33 1.517(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.470(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.511(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.530(11) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.518(12) . ?
C37 C38 1.521(11) . ?
C37 H37 1.0000 . ?
C38 C39 1.545(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.498(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.515(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.538(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.531(9) . ?
C43 C48 1.537(9) . ?
C43 H43 1.0000 . ?
C44 C45 1.539(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.501(11) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.515(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.529(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.388(8) . ?
C49 C54 1.415(8) . ?
C50 C51 1.411(9) . ?
C50 C55 1.516(8) . ?
C51 C52 1.373(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.394(9) . ?
C52 C61 1.514(9) . ?
C53 C54 1.397(9) . ?
C53 H53 0.9500 . ?
C54 C67 1.512(9) . ?
C55 C60 1.528(9) . ?
C55 C56 1.547(9) . ?
C55 H55 1.0000 . ?
C56 C57 1.517(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.518(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.524(11) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.524(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.511(11) . ?
C61 C66 1.526(11) . ?
C61 H61 1.0000 . ?
C62 C63 1.540(11) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.555(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.482(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.523(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.505(10) . ?
C67 C72 1.528(9) . ?
C67 H67 1.0000 . ?
C68 C69 1.545(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.512(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.498(13) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.536(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.391(9) . ?
C73 C74 1.396(9) . ?
C74 C75 1.392(9) . ?
C74 C79 1.534(9) . ?
C75 C76 1.381(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.389(10) . ?
C76 C85 1.510(9) . ?
C77 C78 1.390(9) . ?
C77 H77 0.9500 . ?
C78 C91 1.530(9) . ?
C79 C80 1.513(9) . ?
C79 C84 1.534(9) . ?
C79 H79 1.0000 . ?
C80 C81 1.509(11) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.508(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.534(12) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.519(11) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C90 1.522(11) . ?
C85 C86 1.532(11) . ?
C85 H85 1.0000 . ?
C86 C87 1.540(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.519(14) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.493(14) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.524(11) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.516(11) . ?
C91 C96 1.525(10) . ?
C91 H91 1.0000 . ?
C92 C93 1.510(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.542(15) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.522(16) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.526(11) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.496(10) . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10C 0.9800 . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C111 C117 1.493(10) . ?
C112 C113 1.3900 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C117 H11C 0.9800 . ?
C117 H11D 0.9800 . ?
C117 H11E 0.9800 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 C127 1.495(9) . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C127 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C131 C137 1.507(10) . ?
C132 C133 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 H133 0.9500 . ?
C134 C135 1.3900 . ?
C134 H134 0.9500 . ?
C135 C136 1.3900 . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C141 C147 1.507(10) . ?
C142 C143 1.3900 . ?
C142 H142 0.9500 . ?
C143 C144 1.3900 . ?
C143 H143 0.9500 . ?
C144 C145 1.3900 . ?
C144 H144 0.9500 . ?
C145 C146 1.3900 . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 H14C 0.9800 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C151 C157 1.498(9) . ?
C152 C153 1.3900 . ?
C152 H152 0.9500 . ?
C153 C154 1.3900 . ?
C153 H153 0.9500 . ?
C154 C155 1.3900 . ?
C154 H154 0.9500 . ?
C155 C156 1.3900 . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C157 H15C 0.9800 . ?
C157 H15D 0.9800 . ?
C157 H15E 0.9800 . ?
C161 C162 1.3900 . ?
C161 C166 1.3900 . ?
C161 C167 1.42(4) . ?
C162 C163 1.3900 . ?
C162 H162 0.9500 . ?
C163 C164 1.3900 . ?
C163 H163 0.9500 . ?
C164 C165 1.3900 . ?
C164 H164 0.9500 . ?
C165 C166 1.3900 . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C167 H16C 0.9800 . ?
C167 H16D 0.9800 . ?
C167 H16E 0.9800 . ?
C171 C172 1.3900 . ?
C171 C176 1.3900 . ?
C171 C177 1.503(10) . ?
C172 C173 1.3900 . ?
C172 H172 0.9500 . ?
C173 C174 1.3900 . ?
C173 H173 0.9500 . ?
C174 C175 1.3900 . ?
C174 H174 0.9500 . ?
C175 C176 1.3900 . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
C177 H17C 0.9800 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
N191 H19E 0.871(10) . ?
N191 H19F 0.870(10) . ?
N191 H19G 0.871(11) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Ge5 O3 Ge1 -61.1(3) . . . . ?
O8 Ge5 O3 Ge1 -143.1(3) . . . . ?
O6 Ge5 O3 Ge4 80.1(2) . . . . ?
O8 Ge5 O3 Ge4 -1.8(2) . . . . ?
O5 Ge3 O4 Ge1 -61.1(3) . . . . ?
O7 Ge3 O4 Ge1 -143.5(3) . . . . ?
O5 Ge3 O4 Ge2 80.3(2) . . . . ?
O7 Ge3 O4 Ge2 -2.2(2) . . . . ?
O3 Ge4 O5 Ge6 60.7(3) . . . . ?
O2 Ge4 O5 Ge6 144.0(2) . . . . ?
O3 Ge4 O5 Ge3 -80.4(2) . . . . ?
O2 Ge4 O5 Ge3 2.8(2) . . . . ?
O4 Ge2 O6 Ge6 60.3(3) . . . . ?
O1 Ge2 O6 Ge6 141.7(3) . . . . ?
O4 Ge2 O6 Ge5 -79.9(2) . . . . ?
O1 Ge2 O6 Ge5 1.4(2) . . . . ?
Ge2 O1 C1 C2 53.2(7) . . . . ?
Ge1 O1 C1 C2 -65.4(7) . . . . ?
Ge2 O1 C1 C6 -126.4(5) . . . . ?
Ge1 O1 C1 C6 115.1(5) . . . . ?
C6 C1 C2 C3 1.9(9) . . . . ?
O1 C1 C2 C3 -177.6(6) . . . . ?
C6 C1 C2 C7 -178.7(6) . . . . ?
O1 C1 C2 C7 1.7(9) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C7 C2 C3 C4 179.4(6) . . . . ?
C2 C3 C4 C5 -1.3(11) . . . . ?
C2 C3 C4 C13 -179.4(7) . . . . ?
C3 C4 C5 C6 3.2(11) . . . . ?
C13 C4 C5 C6 -178.7(7) . . . . ?
C4 C5 C6 C1 -2.4(10) . . . . ?
C4 C5 C6 C19 -177.2(7) . . . . ?
C2 C1 C6 C5 -0.2(9) . . . . ?
O1 C1 C6 C5 179.4(6) . . . . ?
C2 C1 C6 C19 174.4(6) . . . . ?
O1 C1 C6 C19 -6.0(9) . . . . ?
C3 C2 C7 C8 68.0(8) . . . . ?
C1 C2 C7 C8 -111.4(7) . . . . ?
C3 C2 C7 C12 -56.9(8) . . . . ?
C1 C2 C7 C12 123.7(7) . . . . ?
C2 C7 C8 C9 173.3(6) . . . . ?
C12 C7 C8 C9 -60.1(7) . . . . ?
C7 C8 C9 C10 56.9(8) . . . . ?
C8 C9 C10 C11 -53.3(9) . . . . ?
C9 C10 C11 C12 53.1(9) . . . . ?
C2 C7 C12 C11 -174.9(6) . . . . ?
C8 C7 C12 C11 58.3(7) . . . . ?
C10 C11 C12 C7 -55.9(8) . . . . ?
C3 C4 C13 C18 -59.4(9) . . . . ?
C5 C4 C13 C18 122.5(8) . . . . ?
C3 C4 C13 C14 65.0(9) . . . . ?
C5 C4 C13 C14 -113.1(8) . . . . ?
C18 C13 C14 C15 -53.3(10) . . . . ?
C4 C13 C14 C15 -179.4(7) . . . . ?
C13 C14 C15 C16 53.5(12) . . . . ?
C14 C15 C16 C17 -53.8(12) . . . . ?
C15 C16 C17 C18 55.5(11) . . . . ?
C14 C13 C18 C17 56.0(10) . . . . ?
C4 C13 C18 C17 -178.7(7) . . . . ?
C16 C17 C18 C13 -57.3(11) . . . . ?
C5 C6 C19 C24 87.0(9) . . . . ?
C1 C6 C19 C24 -87.5(9) . . . . ?
C5 C6 C19 C20 -39.1(10) . . . . ?
C1 C6 C19 C20 146.4(7) . . . . ?
C24 C19 C20 C21 50.9(12) . . . . ?
C6 C19 C20 C21 176.6(8) . . . . ?
C19 C20 C21 C22 -54.5(12) . . . . ?
C20 C21 C22 C23 59.5(12) . . . . ?
C21 C22 C23 C24 -59.4(13) . . . . ?
C20 C19 C24 C23 -53.2(13) . . . . ?
C6 C19 C24 C23 179.3(9) . . . . ?
C22 C23 C24 C19 56.4(14) . . . . ?
Ge4 O2 C25 C26 55.9(7) . . . . ?
Ge1 O2 C25 C26 -61.7(7) . . . . ?
Ge4 O2 C25 C30 -122.6(5) . . . . ?
Ge1 O2 C25 C30 119.8(5) . . . . ?
C30 C25 C26 C27 1.1(10) . . . . ?
O2 C25 C26 C27 -177.4(6) . . . . ?
C30 C25 C26 C31 -179.4(6) . . . . ?
O2 C25 C26 C31 2.1(9) . . . . ?
C25 C26 C27 C28 0.2(11) . . . . ?
C31 C26 C27 C28 -179.3(6) . . . . ?
C26 C27 C28 C29 -2.5(11) . . . . ?
C26 C27 C28 C37 176.9(7) . . . . ?
C27 C28 C29 C30 3.6(10) . . . . ?
C37 C28 C29 C30 -175.8(6) . . . . ?
C26 C25 C30 C29 -0.1(9) . . . . ?
O2 C25 C30 C29 178.4(5) . . . . ?
C26 C25 C30 C43 175.3(6) . . . . ?
O2 C25 C30 C43 -6.1(9) . . . . ?
C28 C29 C30 C25 -2.3(10) . . . . ?
C28 C29 C30 C43 -177.9(6) . . . . ?
C27 C26 C31 C36 67.0(8) . . . . ?
C25 C26 C31 C36 -112.6(7) . . . . ?
C27 C26 C31 C32 -58.6(9) . . . . ?
C25 C26 C31 C32 121.9(7) . . . . ?
C36 C31 C32 C33 57.1(9) . . . . ?
C26 C31 C32 C33 -175.5(7) . . . . ?
C31 C32 C33 C34 -55.8(10) . . . . ?
C32 C33 C34 C35 54.5(11) . . . . ?
C33 C34 C35 C36 -54.8(10) . . . . ?
C32 C31 C36 C35 -58.8(8) . . . . ?
C26 C31 C36 C35 173.7(6) . . . . ?
C34 C35 C36 C31 57.7(9) . . . . ?
C29 C28 C37 C42 -124.5(8) . . . . ?
C27 C28 C37 C42 56.1(10) . . . . ?
C29 C28 C37 C38 109.9(8) . . . . ?
C27 C28 C37 C38 -69.5(9) . . . . ?
C28 C37 C38 C39 -177.7(7) . . . . ?
C42 C37 C38 C39 54.7(10) . . . . ?
C37 C38 C39 C40 -54.7(11) . . . . ?
C38 C39 C40 C41 54.9(12) . . . . ?
C39 C40 C41 C42 -55.3(13) . . . . ?
C28 C37 C42 C41 179.2(8) . . . . ?
C38 C37 C42 C41 -54.8(11) . . . . ?
C40 C41 C42 C37 55.0(12) . . . . ?
C25 C30 C43 C44 158.5(6) . . . . ?
C29 C30 C43 C44 -26.2(8) . . . . ?
C25 C30 C43 C48 -77.4(7) . . . . ?
C29 C30 C43 C48 97.9(7) . . . . ?
C30 C43 C44 C45 178.5(6) . . . . ?
C48 C43 C44 C45 53.6(8) . . . . ?
C43 C44 C45 C46 -57.9(8) . . . . ?
C44 C45 C46 C47 57.9(9) . . . . ?
C45 C46 C47 C48 -55.5(9) . . . . ?
C46 C47 C48 C43 53.7(9) . . . . ?
C30 C43 C48 C47 -179.2(6) . . . . ?
C44 C43 C48 C47 -52.2(8) . . . . ?
Ge3 O7 C49 C50 -52.8(7) . . . . ?
Ge6 O7 C49 C50 64.3(7) . . . . ?
Ge3 O7 C49 C54 126.2(5) . . . . ?
Ge6 O7 C49 C54 -116.8(5) . . . . ?
O7 C49 C50 C51 178.1(6) . . . . ?
C54 C49 C50 C51 -0.8(10) . . . . ?
O7 C49 C50 C55 -3.0(10) . . . . ?
C54 C49 C50 C55 178.1(6) . . . . ?
C49 C50 C51 C52 -0.3(10) . . . . ?
C55 C50 C51 C52 -179.2(6) . . . . ?
C50 C51 C52 C53 1.2(11) . . . . ?
C50 C51 C52 C61 179.9(7) . . . . ?
C51 C52 C53 C54 -1.2(10) . . . . ?
C61 C52 C53 C54 -179.9(6) . . . . ?
C52 C53 C54 C49 0.3(10) . . . . ?
C52 C53 C54 C67 176.6(6) . . . . ?
C50 C49 C54 C53 0.8(9) . . . . ?
O7 C49 C54 C53 -178.2(5) . . . . ?
C50 C49 C54 C67 -175.5(6) . . . . ?
O7 C49 C54 C67 5.6(9) . . . . ?
C49 C50 C55 C60 -123.3(7) . . . . ?
C51 C50 C55 C60 55.6(8) . . . . ?
C49 C50 C55 C56 112.0(7) . . . . ?
C51 C50 C55 C56 -69.1(8) . . . . ?
C50 C55 C56 C57 -172.5(6) . . . . ?
C60 C55 C56 C57 59.8(7) . . . . ?
C55 C56 C57 C58 -58.7(8) . . . . ?
C56 C57 C58 C59 54.8(9) . . . . ?
C57 C58 C59 C60 -54.6(9) . . . . ?
C58 C59 C60 C55 56.6(8) . . . . ?
C50 C55 C60 C59 176.1(6) . . . . ?
C56 C55 C60 C59 -57.6(7) . . . . ?
C51 C52 C61 C62 60.8(9) . . . . ?
C53 C52 C61 C62 -120.6(8) . . . . ?
C51 C52 C61 C66 -63.5(10) . . . . ?
C53 C52 C61 C66 115.1(8) . . . . ?
C52 C61 C62 C63 179.5(7) . . . . ?
C66 C61 C62 C63 -55.6(10) . . . . ?
C61 C62 C63 C64 57.0(11) . . . . ?
C62 C63 C64 C65 -56.4(11) . . . . ?
C63 C64 C65 C66 55.7(11) . . . . ?
C64 C65 C66 C61 -55.2(12) . . . . ?
C62 C61 C66 C65 53.9(10) . . . . ?
C52 C61 C66 C65 179.5(8) . . . . ?
C53 C54 C67 C68 -93.7(8) . . . . ?
C49 C54 C67 C68 82.4(8) . . . . ?
C53 C54 C67 C72 31.3(9) . . . . ?
C49 C54 C67 C72 -152.6(6) . . . . ?
C54 C67 C68 C69 179.0(7) . . . . ?
C72 C67 C68 C69 51.8(9) . . . . ?
C67 C68 C69 C70 -53.9(11) . . . . ?
C68 C69 C70 C71 56.5(11) . . . . ?
C69 C70 C71 C72 -58.8(10) . . . . ?
C68 C67 C72 C71 -53.7(9) . . . . ?
C54 C67 C72 C71 -178.5(6) . . . . ?
C70 C71 C72 C67 57.9(9) . . . . ?
Ge5 O8 C73 C78 -55.2(7) . . . . ?
Ge6 O8 C73 C78 63.0(7) . . . . ?
Ge5 O8 C73 C74 123.2(5) . . . . ?
Ge6 O8 C73 C74 -118.7(5) . . . . ?
C78 C73 C74 C75 0.3(9) . . . . ?
O8 C73 C74 C75 -178.0(5) . . . . ?
C78 C73 C74 C79 -176.3(6) . . . . ?
O8 C73 C74 C79 5.4(9) . . . . ?
C73 C74 C75 C76 1.3(10) . . . . ?
C79 C74 C75 C76 177.9(6) . . . . ?
C74 C75 C76 C77 -3.4(10) . . . . ?
C74 C75 C76 C85 176.4(6) . . . . ?
C75 C76 C77 C78 4.1(11) . . . . ?
C85 C76 C77 C78 -175.8(7) . . . . ?
C76 C77 C78 C73 -2.6(11) . . . . ?
C76 C77 C78 C91 179.2(7) . . . . ?
C74 C73 C78 C77 0.4(10) . . . . ?
O8 C73 C78 C77 178.6(6) . . . . ?
C74 C73 C78 C91 178.4(6) . . . . ?
O8 C73 C78 C91 -3.3(10) . . . . ?
C75 C74 C79 C80 -96.8(7) . . . . ?
C73 C74 C79 C80 79.7(8) . . . . ?
C75 C74 C79 C84 29.0(9) . . . . ?
C73 C74 C79 C84 -154.5(6) . . . . ?
C74 C79 C80 C81 177.2(6) . . . . ?
C84 C79 C80 C81 49.8(8) . . . . ?
C79 C80 C81 C82 -53.3(10) . . . . ?
C80 C81 C82 C83 57.3(10) . . . . ?
C81 C82 C83 C84 -59.2(9) . . . . ?
C82 C83 C84 C79 57.4(9) . . . . ?
C80 C79 C84 C83 -52.3(8) . . . . ?
C74 C79 C84 C83 -177.8(6) . . . . ?
C75 C76 C85 C90 -110.3(8) . . . . ?
C77 C76 C85 C90 69.5(9) . . . . ?
C75 C76 C85 C86 124.6(8) . . . . ?
C77 C76 C85 C86 -55.5(10) . . . . ?
C76 C85 C86 C87 -178.4(8) . . . . ?
C90 C85 C86 C87 55.0(10) . . . . ?
C85 C86 C87 C88 -55.4(12) . . . . ?
C86 C87 C88 C89 55.9(12) . . . . ?
C87 C88 C89 C90 -56.4(12) . . . . ?
C76 C85 C90 C89 177.6(7) . . . . ?
C86 C85 C90 C89 -55.5(10) . . . . ?
C88 C89 C90 C85 56.7(11) . . . . ?
C77 C78 C91 C92 -69.3(8) . . . . ?
C73 C78 C91 C92 112.6(7) . . . . ?
C77 C78 C91 C96 56.0(9) . . . . ?
C73 C78 C91 C96 -122.1(7) . . . . ?
C96 C91 C92 C93 59.3(9) . . . . ?
C78 C91 C92 C93 -173.0(7) . . . . ?
C91 C92 C93 C94 -56.8(10) . . . . ?
C92 C93 C94 C95 53.3(11) . . . . ?
C93 C94 C95 C96 -52.6(10) . . . . ?
C92 C91 C96 C95 -58.7(9) . . . . ?
C78 C91 C96 C95 173.8(7) . . . . ?
C94 C95 C96 C91 56.0(9) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C107 C101 C102 C103 180.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C107 C101 C106 C105 180.0 . . . . ?
C116 C111 C112 C113 0.0 . . . . ?
C117 C111 C112 C113 180.0(3) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
C117 C111 C116 C115 -180.0(3) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C127 C121 C122 C123 180.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C127 C121 C126 C125 180.0 . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C137 C131 C132 C133 180.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
C137 C131 C136 C135 180.0 . . . . ?
C146 C141 C142 C143 0.0 . . . . ?
C147 C141 C142 C143 180.0 . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C145 0.0 . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
C144 C145 C146 C141 0.0 . . . . ?
C142 C141 C146 C145 0.0 . . . . ?
C147 C141 C146 C145 180.0 . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
C157 C151 C152 C153 180.0 . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
C157 C151 C156 C155 180.0 . . . . ?
C166 C161 C162 C163 0.0 . . . . ?
C167 C161 C162 C163 -172.7(19) . . . . ?
C161 C162 C163 C164 0.0 . . . . ?
C162 C163 C164 C165 0.0 . . . . ?
C163 C164 C165 C166 0.0 . . . . ?
C164 C165 C166 C161 0.0 . . . . ?
C162 C161 C166 C165 0.0 . . . . ?
C167 C161 C166 C165 172.8(19) . . . . ?
C176 C171 C172 C173 0.0 . . . . ?
C177 C171 C172 C173 -171(2) . . . . ?
C171 C172 C173 C174 0.0 . . . . ?
C172 C173 C174 C175 0.0 . . . . ?
C173 C174 C175 C176 0.0 . . . . ?
C174 C175 C176 C171 0.0 . . . . ?
C172 C171 C176 C175 0.0 . . . . ?
C177 C171 C176 C175 171(2) . . . . ?
