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

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

data_j1_a
_database_code_depnum_ccdc_archive 'CCDC 2045449'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;The University of Georgia
United States of America
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H92 F2 Ge N6 S6'
_chemical_formula_weight         1332.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.8170(10)
_cell_length_b                   27.779(2)
_cell_length_c                   19.3544(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.003(2)
_cell_angle_gamma                90
_cell_volume                     7103.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      32.05

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             2824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.657
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6874
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            289193
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.770
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22607
_reflns_number_gt                17647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+4.8862P] 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         22607
_refine_ls_number_parameters     765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0812
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.56138(2) 0.37424(2) 0.64270(2) 0.01037(4) Uani 1 1 d . . . . .
S1 S 0.73356(3) 0.44719(2) 0.99058(2) 0.02294(9) Uani 1 1 d . . . . .
S2 S 0.50715(3) 0.43851(2) 0.70596(2) 0.01417(7) Uani 1 1 d . . . . .
S3 S 0.65312(3) 0.33638(2) 0.74455(2) 0.01458(7) Uani 1 1 d . . . . .
S4 S 0.92041(3) 0.35305(2) 0.47072(2) 0.01814(8) Uani 1 1 d . . . . .
S5 S 0.64512(3) 0.42959(2) 0.59639(2) 0.01401(7) Uani 1 1 d . . . . .
S6 S 0.60051(3) 0.30848(2) 0.57387(2) 0.01258(7) Uani 1 1 d . . . . .
N1 N 0.61060(9) 0.45014(5) 0.85141(7) 0.0134(2) Uani 1 1 d . . . . .
N2 N 0.70283(10) 0.38538(5) 0.87699(7) 0.0143(2) Uani 1 1 d . . . . .
N3 N 0.79030(9) 0.39948(4) 0.53073(7) 0.0126(2) Uani 1 1 d . . . . .
N4 N 0.76390(9) 0.32216(4) 0.51876(7) 0.0114(2) Uani 1 1 d . . . . .
C1 C 0.68205(11) 0.42768(6) 0.90628(8) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.58828(11) 0.42219(5) 0.78881(8) 0.0133(3) Uani 1 1 d . . . . .
C3 C 0.64454(11) 0.38172(5) 0.80495(8) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.76240(12) 0.34679(5) 0.91819(8) 0.0155(3) Uani 1 1 d . . . . .
C5 C 0.86342(12) 0.34198(6) 0.91911(9) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.91793(13) 0.30367(7) 0.95886(10) 0.0262(4) Uani 1 1 d . . . . .
H6A H 0.986882 0.299311 0.960843 0.031 Uiso 1 1 calc R U . . .
C7 C 0.87333(14) 0.27218(7) 0.99518(10) 0.0287(4) Uani 1 1 d . . . . .
H7A H 0.911627 0.246313 1.021817 0.034 Uiso 1 1 calc R U . . .
C8 C 0.77326(14) 0.27791(6) 0.99316(10) 0.0260(4) Uani 1 1 d . . . . .
H8A H 0.743682 0.255927 1.018698 0.031 Uiso 1 1 calc R U . . .
C9 C 0.71484(12) 0.31534(6) 0.95436(9) 0.0198(3) Uani 1 1 d . . . . .
C10 C 0.60494(13) 0.32050(7) 0.95278(10) 0.0250(4) Uani 1 1 d . . . . .
H10A H 0.577109 0.349784 0.923691 0.030 Uiso 1 1 calc R U . . .
C11 C 0.54297(16) 0.27726(9) 0.91590(13) 0.0409(5) Uani 1 1 d . . . . .
H11A H 0.472359 0.281371 0.915500 0.061 Uiso 1 1 calc R U . . .
H11B H 0.546314 0.274804 0.866139 0.061 Uiso 1 1 calc R U . . .
H11C H 0.570413 0.247849 0.942370 0.061 Uiso 1 1 calc R U . . .
C12 C 0.59506(17) 0.32770(8) 1.02825(12) 0.0377(5) Uani 1 1 d . . . . .
H12A H 0.523405 0.330911 1.025507 0.056 Uiso 1 1 calc R U . . .
H12B H 0.623974 0.299898 1.058408 0.056 Uiso 1 1 calc R U . . .
H12C H 0.631441 0.356934 1.049496 0.056 Uiso 1 1 calc R U . . .
C13 C 0.91378(13) 0.37674(7) 0.88009(10) 0.0273(4) Uani 1 1 d . . . . .
H13A H 0.860665 0.399117 0.851037 0.033 Uiso 1 1 calc R U . . .
C14 C 0.95912(19) 0.34991(9) 0.82809(14) 0.0471(6) Uani 1 1 d . . . . .
H14A H 0.991269 0.373003 0.803438 0.071 Uiso 1 1 calc R U . . .
H14B H 1.009798 0.326857 0.855163 0.071 Uiso 1 1 calc R U . . .
H14C H 0.905404 0.332647 0.792277 0.071 Uiso 1 1 calc R U . . .
C15 C 0.9935(2) 0.40688(10) 0.93423(14) 0.0529(7) Uani 1 1 d . . . . .
H15A H 1.025260 0.429131 0.908103 0.079 Uiso 1 1 calc R U . . .
H15B H 0.961146 0.425249 0.964648 0.079 Uiso 1 1 calc R U . . .
H15C H 1.045147 0.385583 0.964657 0.079 Uiso 1 1 calc R U . . .
C16 C 0.56579(12) 0.49666(5) 0.85413(8) 0.0152(3) Uani 1 1 d . . . . .
C17 C 0.61754(13) 0.53729(6) 0.84169(9) 0.0192(3) Uani 1 1 d . . . . .
C18 C 0.56963(14) 0.58162(6) 0.84039(9) 0.0244(4) Uani 1 1 d . . . . .
H18A H 0.602165 0.610085 0.831460 0.029 Uiso 1 1 calc R U . . .
C19 C 0.47610(15) 0.58489(6) 0.85179(9) 0.0263(4) Uani 1 1 d . . . . .
H19A H 0.445335 0.615520 0.851272 0.032 Uiso 1 1 calc R U . . .
C20 C 0.42647(14) 0.54394(6) 0.86401(9) 0.0240(4) Uani 1 1 d . . . . .
H20A H 0.362236 0.546837 0.872257 0.029 Uiso 1 1 calc R U . . .
C21 C 0.46944(12) 0.49851(6) 0.86440(8) 0.0177(3) Uani 1 1 d . . . . .
C22 C 0.41495(12) 0.45333(6) 0.87691(9) 0.0201(3) Uani 1 1 d . . . . .
H22A H 0.436553 0.426301 0.850641 0.024 Uiso 1 1 calc R U . . .
C23 C 0.44593(14) 0.44038(7) 0.95723(10) 0.0279(4) Uani 1 1 d . . . . .
H23A H 0.410106 0.411195 0.964281 0.042 Uiso 1 1 calc R U . . .
H23B H 0.519085 0.434693 0.974212 0.042 Uiso 1 1 calc R U . . .
H23C H 0.428442 0.466961 0.984663 0.042 Uiso 1 1 calc R U . . .
C24 C 0.29985(13) 0.45709(7) 0.84865(10) 0.0288(4) Uani 1 1 d . . . . .
H24A H 0.269417 0.426924 0.858356 0.043 Uiso 1 1 calc R U . . .
H24B H 0.276576 0.483700 0.872985 0.043 Uiso 1 1 calc R U . . .
H24C H 0.279683 0.463049 0.796472 0.043 Uiso 1 1 calc R U . . .
C25 C 0.72103(14) 0.53495(7) 0.82976(11) 0.0274(4) Uani 1 1 d . . . . .
H25A H 0.738968 0.500269 0.827023 0.033 Uiso 1 1 calc R U . . .
C26 C 0.72014(19) 0.55895(9) 0.75847(13) 0.0438(5) Uani 1 1 d . . . . .
H26A H 0.787805 0.556957 0.752054 0.066 Uiso 1 1 calc R U . . .
H26B H 0.671395 0.542463 0.718353 0.066 Uiso 1 1 calc R U . . .
H26C H 0.700652 0.592820 0.759307 0.066 Uiso 1 1 calc R U . . .
C27 C 0.80149(17) 0.55781(10) 0.89290(14) 0.0484(6) Uani 1 1 d . . . . .
H27A H 0.867625 0.555867 0.883952 0.073 Uiso 1 1 calc R U . . .
H27B H 0.784303 0.591641 0.897621 0.073 Uiso 1 1 calc R U . . .
H27C H 0.804123 0.540590 0.937604 0.073 Uiso 1 1 calc R U . . .
C28 C 0.82524(10) 0.35827(5) 0.50770(8) 0.0125(3) Uani 1 1 d . . . . .
C29 C 0.70760(11) 0.38886(5) 0.55583(8) 0.0124(3) Uani 1 1 d . . . . .
C30 C 0.69088(10) 0.34103(5) 0.54840(8) 0.0118(3) Uani 1 1 d . . . . .
C31 C 0.76920(11) 0.27214(5) 0.50157(8) 0.0133(3) Uani 1 1 d . . . . .
C32 C 0.80627(11) 0.23996(6) 0.55855(9) 0.0176(3) Uani 1 1 d . . . . .
C33 C 0.80468(14) 0.19113(6) 0.54086(11) 0.0266(4) Uani 1 1 d . . . . .
H33A H 0.829442 0.168076 0.578097 0.032 Uiso 1 1 calc R U . . .
C34 C 0.76770(14) 0.17587(7) 0.47012(12) 0.0306(4) Uani 1 1 d . . . . .
H34A H 0.766517 0.142477 0.459293 0.037 Uiso 1 1 calc R U . . .
C35 C 0.73255(13) 0.20864(6) 0.41517(10) 0.0251(4) Uani 1 1 d . . . . .
H35A H 0.708302 0.197589 0.366703 0.030 Uiso 1 1 calc R U . . .
C36 C 0.73196(11) 0.25781(6) 0.42950(9) 0.0173(3) Uani 1 1 d . . . . .
C37 C 0.68729(13) 0.29353(6) 0.36956(9) 0.0227(3) Uani 1 1 d . . . . .
H37A H 0.712371 0.326257 0.387839 0.027 Uiso 1 1 calc R U . . .
C38 C 0.57290(17) 0.29391(11) 0.35205(13) 0.0517(7) Uani 1 1 d . . . . .
H38A H 0.553933 0.299919 0.396277 0.078 Uiso 1 1 calc R U . . .
H38B H 0.544954 0.319374 0.316816 0.078 Uiso 1 1 calc R U . . .
H38C H 0.545878 0.262687 0.331738 0.078 Uiso 1 1 calc R U . . .
C39 C 0.71841(19) 0.28428(10) 0.30180(12) 0.0487(6) Uani 1 1 d . . . . .
H39A H 0.687241 0.308460 0.265184 0.073 Uiso 1 1 calc R U . . .
H39B H 0.792237 0.286287 0.313298 0.073 Uiso 1 1 calc R U . . .
H39C H 0.695856 0.252108 0.283128 0.073 Uiso 1 1 calc R U . . .
C40 C 0.85004(12) 0.25716(6) 0.63578(9) 0.0199(3) Uani 1 1 d . . . . .
H40A H 0.818098 0.288969 0.639576 0.024 Uiso 1 1 calc R U . . .
C41 C 0.82701(17) 0.22401(8) 0.69169(11) 0.0379(5) Uani 1 1 d . . . . .
H41A H 0.857389 0.237230 0.740147 0.057 Uiso 1 1 calc R U . . .
H41B H 0.753565 0.221470 0.682397 0.057 Uiso 1 1 calc R U . . .
H41C H 0.855264 0.192016 0.688483 0.057 Uiso 1 1 calc R U . . .
C42 C 0.96321(15) 0.26592(10) 0.65154(12) 0.0451(6) Uani 1 1 d . . . . .
H42A H 0.991155 0.277023 0.701486 0.068 Uiso 1 1 calc R U . . .
H42B H 0.996616 0.235900 0.644839 0.068 Uiso 1 1 calc R U . . .
H42C H 0.974684 0.290479 0.618439 0.068 Uiso 1 1 calc R U . . .
C43 C 0.82746(11) 0.44722(5) 0.52479(8) 0.0146(3) Uani 1 1 d . . . . .
C44 C 0.89369(11) 0.46829(6) 0.58600(9) 0.0171(3) Uani 1 1 d . . . . .
C45 C 0.92974(13) 0.51440(6) 0.57787(10) 0.0235(4) Uani 1 1 d . . . . .
H45A H 0.975597 0.529796 0.618119 0.028 Uiso 1 1 calc R U . . .
C46 C 0.89958(14) 0.53774(6) 0.51228(11) 0.0260(4) Uani 1 1 d . . . . .
H46A H 0.925817 0.568771 0.507541 0.031 Uiso 1 1 calc R U . . .
C47 C 0.83172(13) 0.51652(6) 0.45346(10) 0.0234(4) Uani 1 1 d . . . . .
H47A H 0.810085 0.533683 0.409135 0.028 Uiso 1 1 calc R U . . .
C48 C 0.79418(12) 0.47039(6) 0.45766(9) 0.0170(3) Uani 1 1 d . . . . .
C49 C 0.72299(13) 0.44561(6) 0.39245(9) 0.0221(3) Uani 1 1 d . . . . .
H49A H 0.743011 0.410935 0.394264 0.026 Uiso 1 1 calc R U . . .
C50 C 0.61257(14) 0.44768(8) 0.39329(10) 0.0313(4) Uani 1 1 d . . . . .
H50A H 0.569523 0.431322 0.350405 0.047 Uiso 1 1 calc R U . . .
H50B H 0.606139 0.431675 0.436864 0.047 Uiso 1 1 calc R U . . .
H50C H 0.591382 0.481355 0.393147 0.047 Uiso 1 1 calc R U . . .
C51 C 0.73022(16) 0.46621(8) 0.32098(10) 0.0357(5) Uani 1 1 d . . . . .
H51A H 0.683029 0.449098 0.280751 0.053 Uiso 1 1 calc R U . . .
H51B H 0.712864 0.500507 0.318249 0.053 Uiso 1 1 calc R U . . .
H51C H 0.799393 0.462254 0.318065 0.053 Uiso 1 1 calc R U . . .
C52 C 0.93024(12) 0.44212(6) 0.65776(9) 0.0214(3) Uani 1 1 d . . . . .
H52A H 0.887801 0.412561 0.654431 0.026 Uiso 1 1 calc R U . . .
C53 C 1.03962(16) 0.42596(10) 0.67131(13) 0.0470(6) Uani 1 1 d . . . . .
H53A H 1.062291 0.409126 0.717757 0.071 Uiso 1 1 calc R U . . .
H53B H 1.044248 0.404213 0.632532 0.071 Uiso 1 1 calc R U . . .
H53C H 1.082646 0.454159 0.672346 0.071 Uiso 1 1 calc R U . . .
C54 C 0.9172(2) 0.47248(9) 0.71999(12) 0.0489(6) Uani 1 1 d . . . . .
H54A H 0.941545 0.454397 0.765242 0.073 Uiso 1 1 calc R U . . .
H54B H 0.956139 0.502326 0.723506 0.073 Uiso 1 1 calc R U . . .
H54C H 0.845396 0.480258 0.711249 0.073 Uiso 1 1 calc R U . . .
N5 N 0.35063(9) 0.34108(5) 0.62996(7) 0.0131(2) Uani 1 1 d . . . . .
N6 N 0.36095(9) 0.36591(5) 0.52620(7) 0.0128(2) Uani 1 1 d . . . . .
C55 C 0.41434(10) 0.35948(5) 0.59588(8) 0.0122(3) Uani 1 1 d . . . . .
C56 C 0.25514(11) 0.33556(6) 0.58094(8) 0.0148(3) Uani 1 1 d . . . . .
C57 C 0.26137(11) 0.35145(6) 0.51605(8) 0.0145(3) Uani 1 1 d . . . . .
C58 C 0.40346(11) 0.38865(6) 0.47172(8) 0.0154(3) Uani 1 1 d . . . . .
H58A H 0.478742 0.388428 0.492715 0.018 Uiso 1 1 calc R U . . .
C59 C 0.37942(13) 0.35958(7) 0.40211(9) 0.0225(3) Uani 1 1 d . . . . .
H59A H 0.408531 0.375631 0.367711 0.034 Uiso 1 1 calc R U . . .
H59B H 0.408364 0.327247 0.412557 0.034 Uiso 1 1 calc R U . . .
H59C H 0.305867 0.357148 0.381221 0.034 Uiso 1 1 calc R U . . .
C60 C 0.37154(14) 0.44103(6) 0.46041(10) 0.0244(4) Uani 1 1 d . . . . .
H60A H 0.400099 0.455427 0.424462 0.037 Uiso 1 1 calc R U . . .
H60B H 0.297529 0.443016 0.443253 0.037 Uiso 1 1 calc R U . . .
H60C H 0.396374 0.458465 0.506215 0.037 Uiso 1 1 calc R U . . .
C61 C 0.18046(11) 0.35167(6) 0.44554(9) 0.0203(3) Uani 1 1 d . . . . .
H61A H 0.193430 0.325993 0.414675 0.030 Uiso 1 1 calc R U . . .
H61B H 0.180099 0.382839 0.421757 0.030 Uiso 1 1 calc R U . . .
H61C H 0.114629 0.346320 0.453827 0.030 Uiso 1 1 calc R U . . .
C62 C 0.16570(12) 0.31501(6) 0.59900(9) 0.0208(3) Uani 1 1 d . . . . .
H62A H 0.110247 0.310284 0.554493 0.031 Uiso 1 1 calc R U . . .
H62B H 0.143981 0.337240 0.630887 0.031 Uiso 1 1 calc R U . . .
H62C H 0.184140 0.284012 0.623494 0.031 Uiso 1 1 calc R U . . .
C63 C 0.38385(12) 0.32413(6) 0.70596(8) 0.0175(3) Uani 1 1 d . . . . .
H63A H 0.453021 0.337764 0.727936 0.021 Uiso 1 1 calc R U . . .
C64 C 0.31767(14) 0.34373(7) 0.75013(10) 0.0260(4) Uani 1 1 d . . . . .
H64A H 0.342374 0.331632 0.799763 0.039 Uiso 1 1 calc R U . . .
H64B H 0.320432 0.378988 0.750542 0.039 Uiso 1 1 calc R U . . .
H64C H 0.247638 0.333190 0.728516 0.039 Uiso 1 1 calc R U . . .
C65 C 0.39595(15) 0.26986(7) 0.70761(10) 0.0274(4) Uani 1 1 d . . . . .
H65A H 0.417893 0.258781 0.757877 0.041 Uiso 1 1 calc R U . . .
H65B H 0.331047 0.254845 0.682389 0.041 Uiso 1 1 calc R U . . .
H65C H 0.446742 0.260860 0.683648 0.041 Uiso 1 1 calc R U . . .
F1 F 0.07521(12) 0.33451(6) 0.12777(8) 0.0612(4) Uani 1 1 d . . . . .
F2 F 0.12295(12) 0.31519(7) 0.26866(8) 0.0740(5) Uani 1 1 d . . . . .
C66 C 0.01348(10) 0.34887(6) 0.16433(7) 0.0361(5) Uani 1 1 d G . . . .
C67 C 0.03842(9) 0.33892(6) 0.23783(7) 0.0388(5) Uani 1 1 d G . . . .
C68 C -0.02585(12) 0.35324(6) 0.27742(6) 0.0457(6) Uani 1 1 d G . . . .
H68 H -0.008804 0.346444 0.327650 0.055 Uiso 1 1 calc R U . . .
C69 C -0.11508(11) 0.37752(7) 0.24350(8) 0.0563(7) Uani 1 1 d G . . . .
H69 H -0.159009 0.387308 0.270560 0.068 Uiso 1 1 calc R U . . .
C70 C -0.14003(10) 0.38747(7) 0.17000(8) 0.0607(8) Uani 1 1 d G . . . .
H70 H -0.201009 0.404058 0.146825 0.073 Uiso 1 1 calc R U . . .
C71 C -0.07575(12) 0.37314(6) 0.13042(6) 0.0491(6) Uani 1 1 d G . . . .
H71 H -0.092802 0.379945 0.080181 0.059 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 C55 2.0101(14) . ?
Ge1 S5 2.2610(4) . ?
Ge1 S3 2.2667(4) . ?
Ge1 S2 2.4052(4) . ?
Ge1 S6 2.4136(4) . ?
S1 C1 1.6684(16) . ?
S2 C2 1.7269(15) . ?
S3 C3 1.7459(15) . ?
S4 C28 1.6771(15) . ?
S5 C29 1.7430(15) . ?
S6 C30 1.7263(14) . ?
N1 C1 1.3706(19) . ?
N1 C2 1.3955(19) . ?
N1 C16 1.4405(19) . ?
N2 C1 1.371(2) . ?
N2 C3 1.3951(19) . ?
N2 C4 1.4416(19) . ?
N3 C28 1.3668(19) . ?
N3 C29 1.3975(18) . ?
N3 C43 1.4388(19) . ?
N4 C28 1.3698(18) . ?
N4 C30 1.4000(18) . ?
N4 C31 1.4355(19) . ?
C2 C3 1.350(2) . ?
C4 C9 1.398(2) . ?
C4 C5 1.397(2) . ?
C5 C6 1.397(2) . ?
C5 C13 1.515(2) . ?
C6 C7 1.376(3) . ?
C7 C8 1.381(3) . ?
C8 C9 1.393(2) . ?
C9 C10 1.517(2) . ?
C10 C12 1.519(3) . ?
C10 C11 1.526(3) . ?
C13 C15 1.529(3) . ?
C13 C14 1.526(3) . ?
C16 C17 1.394(2) . ?
C16 C21 1.403(2) . ?
C17 C18 1.395(2) . ?
C17 C25 1.515(2) . ?
C18 C19 1.376(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.394(2) . ?
C21 C22 1.519(2) . ?
C22 C23 1.530(2) . ?
C22 C24 1.527(2) . ?
C25 C27 1.529(3) . ?
C25 C26 1.529(3) . ?
C29 C30 1.349(2) . ?
C31 C32 1.396(2) . ?
C31 C36 1.396(2) . ?
C32 C33 1.398(2) . ?
C32 C40 1.516(2) . ?
C33 C34 1.381(3) . ?
C34 C35 1.376(3) . ?
C35 C36 1.394(2) . ?
C36 C37 1.514(2) . ?
C37 C39 1.517(3) . ?
C37 C38 1.517(3) . ?
C40 C42 1.523(2) . ?
C40 C41 1.524(2) . ?
C43 C48 1.402(2) . ?
C43 C44 1.396(2) . ?
C44 C45 1.400(2) . ?
C44 C52 1.517(2) . ?
C45 C46 1.377(3) . ?
C46 C47 1.378(3) . ?
C47 C48 1.394(2) . ?
C48 C49 1.519(2) . ?
C49 C51 1.527(2) . ?
C49 C50 1.532(2) . ?
C52 C53 1.524(3) . ?
C52 C54 1.524(3) . ?
N5 C55 1.3456(18) . ?
N5 C56 1.3900(19) . ?
N5 C63 1.4836(19) . ?
N6 C55 1.3464(19) . ?
N6 C57 1.3910(18) . ?
N6 C58 1.4894(19) . ?
C56 C57 1.358(2) . ?
C56 C62 1.493(2) . ?
C57 C61 1.490(2) . ?
C58 C60 1.518(2) . ?
C58 C59 1.522(2) . ?
C63 C65 1.516(2) . ?
C63 C64 1.523(2) . ?
F1 C66 1.3192(18) . ?
F2 C67 1.3217(17) . ?
C66 C67 1.3900 . ?
C66 C71 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C70 C71 1.3900 . ?

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
C55 Ge1 S5 121.80(4) . . ?
C55 Ge1 S3 122.13(4) . . ?
S5 Ge1 S3 116.070(16) . . ?
C55 Ge1 S2 87.52(4) . . ?
S5 Ge1 S2 88.212(15) . . ?
S3 Ge1 S2 94.586(14) . . ?
C55 Ge1 S6 87.52(4) . . ?
S5 Ge1 S6 94.173(14) . . ?
S3 Ge1 S6 88.291(15) . . ?
S2 Ge1 S6 175.027(14) . . ?
C2 S2 Ge1 93.64(5) . . ?
C3 S3 Ge1 96.74(5) . . ?
C29 S5 Ge1 96.63(5) . . ?
C30 S6 Ge1 93.36(5) . . ?
C1 N1 C2 110.21(12) . . ?
C1 N1 C16 126.87(12) . . ?
C2 N1 C16 122.87(12) . . ?
C1 N2 C3 110.25(12) . . ?
C1 N2 C4 124.29(13) . . ?
C3 N2 C4 124.61(13) . . ?
C28 N3 C29 109.83(12) . . ?
C28 N3 C43 125.28(12) . . ?
C29 N3 C43 124.72(12) . . ?
C28 N4 C30 110.05(12) . . ?
C28 N4 C31 126.63(12) . . ?
C30 N4 C31 123.30(12) . . ?
N2 C1 N1 105.09(12) . . ?
N2 C1 S1 126.99(11) . . ?
N1 C1 S1 127.91(12) . . ?
C3 C2 N1 107.24(13) . . ?
C3 C2 S2 127.36(12) . . ?
N1 C2 S2 125.36(11) . . ?
C2 C3 N2 107.19(13) . . ?
C2 C3 S3 126.37(12) . . ?
N2 C3 S3 126.11(11) . . ?
C9 C4 C5 123.23(14) . . ?
C9 C4 N2 117.76(14) . . ?
C5 C4 N2 119.00(14) . . ?
C6 C5 C4 117.09(16) . . ?
C6 C5 C13 120.51(15) . . ?
C4 C5 C13 122.39(15) . . ?
C7 C6 C5 121.05(16) . . ?
C6 C7 C8 120.43(16) . . ?
C7 C8 C9 121.25(17) . . ?
C4 C9 C8 116.95(15) . . ?
C4 C9 C10 123.04(14) . . ?
C8 C9 C10 120.01(15) . . ?
C9 C10 C12 111.34(16) . . ?
C9 C10 C11 110.90(16) . . ?
C12 C10 C11 110.94(17) . . ?
C5 C13 C15 110.56(16) . . ?
C5 C13 C14 110.77(17) . . ?
C15 C13 C14 111.54(19) . . ?
C17 C16 C21 123.40(14) . . ?
C17 C16 N1 118.18(14) . . ?
C21 C16 N1 118.28(14) . . ?
C16 C17 C18 116.95(16) . . ?
C16 C17 C25 123.11(15) . . ?
C18 C17 C25 119.95(16) . . ?
C19 C18 C17 121.21(17) . . ?
C20 C19 C18 120.59(16) . . ?
C19 C20 C21 120.90(17) . . ?
C20 C21 C16 116.92(16) . . ?
C20 C21 C22 121.25(15) . . ?
C16 C21 C22 121.82(14) . . ?
C21 C22 C23 110.60(14) . . ?
C21 C22 C24 113.53(14) . . ?
C23 C22 C24 109.44(14) . . ?
C17 C25 C27 111.00(17) . . ?
C17 C25 C26 111.09(16) . . ?
C27 C25 C26 110.62(18) . . ?
N3 C28 N4 105.58(12) . . ?
N3 C28 S4 127.41(11) . . ?
N4 C28 S4 126.98(11) . . ?
C30 C29 N3 107.62(12) . . ?
C30 C29 S5 126.55(11) . . ?
N3 C29 S5 125.62(11) . . ?
C29 C30 N4 106.91(12) . . ?
C29 C30 S6 126.94(11) . . ?
N4 C30 S6 126.09(11) . . ?
C32 C31 C36 123.36(14) . . ?
C32 C31 N4 117.94(13) . . ?
C36 C31 N4 118.60(14) . . ?
C31 C32 C33 116.88(16) . . ?
C31 C32 C40 121.72(14) . . ?
C33 C32 C40 121.36(15) . . ?
C34 C33 C32 121.05(17) . . ?
C33 C34 C35 120.52(17) . . ?
C36 C35 C34 121.04(17) . . ?
C35 C36 C31 117.14(16) . . ?
C35 C36 C37 120.96(15) . . ?
C31 C36 C37 121.81(14) . . ?
C39 C37 C36 113.35(16) . . ?
C39 C37 C38 110.38(17) . . ?
C36 C37 C38 109.91(16) . . ?
C32 C40 C42 109.76(15) . . ?
C32 C40 C41 113.82(15) . . ?
C42 C40 C41 111.70(16) . . ?
C48 C43 C44 123.36(14) . . ?
C48 C43 N3 117.99(14) . . ?
C44 C43 N3 118.64(14) . . ?
C45 C44 C43 117.05(15) . . ?
C45 C44 C52 120.48(15) . . ?
C43 C44 C52 122.39(14) . . ?
C46 C45 C44 120.84(16) . . ?
C47 C46 C45 120.65(16) . . ?
C46 C47 C48 121.33(16) . . ?
C43 C48 C47 116.71(15) . . ?
C43 C48 C49 121.29(14) . . ?
C47 C48 C49 121.98(15) . . ?
C48 C49 C51 112.63(15) . . ?
C48 C49 C50 112.29(14) . . ?
C51 C49 C50 108.95(15) . . ?
C44 C52 C53 110.27(14) . . ?
C44 C52 C54 111.93(16) . . ?
C53 C52 C54 111.58(18) . . ?
C55 N5 C56 109.50(12) . . ?
C55 N5 C63 123.33(12) . . ?
C56 N5 C63 126.75(12) . . ?
C55 N6 C57 109.44(12) . . ?
C55 N6 C58 123.47(12) . . ?
C57 N6 C58 126.94(12) . . ?
N5 C55 N6 107.22(12) . . ?
N5 C55 Ge1 125.20(11) . . ?
N6 C55 Ge1 127.59(11) . . ?
C57 C56 N5 106.93(13) . . ?
C57 C56 C62 128.45(14) . . ?
N5 C56 C62 124.61(14) . . ?
C56 C57 N6 106.91(13) . . ?
C56 C57 C61 127.96(14) . . ?
N6 C57 C61 125.07(14) . . ?
N6 C58 C60 110.53(13) . . ?
N6 C58 C59 111.88(13) . . ?
C60 C58 C59 113.71(14) . . ?
N5 C63 C65 109.68(13) . . ?
N5 C63 C64 112.37(13) . . ?
C65 C63 C64 115.09(14) . . ?
F1 C66 C67 118.88(12) . . ?
F1 C66 C71 121.12(12) . . ?
C67 C66 C71 120.0 . . ?
F2 C67 C68 121.10(12) . . ?
F2 C67 C66 118.89(12) . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C66 120.0 . . ?

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
C3 N2 C1 N1 -0.23(17) . . . . ?
C4 N2 C1 N1 -170.04(13) . . . . ?
C3 N2 C1 S1 179.95(12) . . . . ?
C4 N2 C1 S1 10.1(2) . . . . ?
C2 N1 C1 N2 -0.54(17) . . . . ?
C16 N1 C1 N2 -178.06(14) . . . . ?
C2 N1 C1 S1 179.28(12) . . . . ?
C16 N1 C1 S1 1.8(2) . . . . ?
C1 N1 C2 C3 1.12(17) . . . . ?
C16 N1 C2 C3 178.76(14) . . . . ?
C1 N1 C2 S2 -176.53(11) . . . . ?
C16 N1 C2 S2 1.1(2) . . . . ?
Ge1 S2 C2 C3 -9.35(15) . . . . ?
Ge1 S2 C2 N1 167.83(12) . . . . ?
N1 C2 C3 N2 -1.22(17) . . . . ?
S2 C2 C3 N2 176.38(11) . . . . ?
N1 C2 C3 S3 -174.88(11) . . . . ?
S2 C2 C3 S3 2.7(2) . . . . ?
C1 N2 C3 C2 0.93(17) . . . . ?
C4 N2 C3 C2 170.70(14) . . . . ?
C1 N2 C3 S3 174.61(12) . . . . ?
C4 N2 C3 S3 -15.6(2) . . . . ?
Ge1 S3 C3 C2 6.39(15) . . . . ?
Ge1 S3 C3 N2 -166.11(13) . . . . ?
C1 N2 C4 C9 80.6(2) . . . . ?
C3 N2 C4 C9 -87.79(19) . . . . ?
C1 N2 C4 C5 -100.59(18) . . . . ?
C3 N2 C4 C5 91.04(19) . . . . ?
C9 C4 C5 C6 -0.3(2) . . . . ?
N2 C4 C5 C6 -179.09(15) . . . . ?
C9 C4 C5 C13 -179.44(16) . . . . ?
N2 C4 C5 C13 1.8(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C13 C5 C6 C7 179.29(17) . . . . ?
C5 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C5 C4 C9 C8 0.4(2) . . . . ?
N2 C4 C9 C8 179.22(15) . . . . ?
C5 C4 C9 C10 -179.56(16) . . . . ?
N2 C4 C9 C10 -0.8(2) . . . . ?
C7 C8 C9 C4 -0.4(3) . . . . ?
C7 C8 C9 C10 179.60(18) . . . . ?
C4 C9 C10 C12 -119.81(19) . . . . ?
C8 C9 C10 C12 60.2(2) . . . . ?
C4 C9 C10 C11 116.13(19) . . . . ?
C8 C9 C10 C11 -63.9(2) . . . . ?
C6 C5 C13 C15 -68.0(2) . . . . ?
C4 C5 C13 C15 111.1(2) . . . . ?
C6 C5 C13 C14 56.2(2) . . . . ?
C4 C5 C13 C14 -124.70(19) . . . . ?
C1 N1 C16 C17 84.25(19) . . . . ?
C2 N1 C16 C17 -92.98(18) . . . . ?
C1 N1 C16 C21 -99.89(18) . . . . ?
C2 N1 C16 C21 82.88(18) . . . . ?
C21 C16 C17 C18 0.7(2) . . . . ?
N1 C16 C17 C18 176.29(14) . . . . ?
C21 C16 C17 C25 -179.24(15) . . . . ?
N1 C16 C17 C25 -3.6(2) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C25 C17 C18 C19 -179.32(16) . . . . ?
C17 C18 C19 C20 -0.8(3) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C19 C20 C21 C16 1.9(2) . . . . ?
C19 C20 C21 C22 -179.29(15) . . . . ?
C17 C16 C21 C20 -2.0(2) . . . . ?
N1 C16 C21 C20 -177.61(14) . . . . ?
C17 C16 C21 C22 179.24(14) . . . . ?
N1 C16 C21 C22 3.6(2) . . . . ?
C20 C21 C22 C23 -92.00(18) . . . . ?
C16 C21 C22 C23 86.73(18) . . . . ?
C20 C21 C22 C24 31.5(2) . . . . ?
C16 C21 C22 C24 -149.80(15) . . . . ?
C16 C17 C25 C27 -111.94(19) . . . . ?
C18 C17 C25 C27 68.2(2) . . . . ?
C16 C17 C25 C26 124.53(18) . . . . ?
C18 C17 C25 C26 -55.4(2) . . . . ?
C29 N3 C28 N4 -0.08(16) . . . . ?
C43 N3 C28 N4 -175.45(13) . . . . ?
C29 N3 C28 S4 177.85(11) . . . . ?
C43 N3 C28 S4 2.5(2) . . . . ?
C30 N4 C28 N3 0.18(16) . . . . ?
C31 N4 C28 N3 178.63(13) . . . . ?
C30 N4 C28 S4 -177.76(11) . . . . ?
C31 N4 C28 S4 0.7(2) . . . . ?
C28 N3 C29 C30 -0.05(17) . . . . ?
C43 N3 C29 C30 175.35(14) . . . . ?
C28 N3 C29 S5 174.96(11) . . . . ?
C43 N3 C29 S5 -9.6(2) . . . . ?
Ge1 S5 C29 C30 9.26(14) . . . . ?
Ge1 S5 C29 N3 -164.82(12) . . . . ?
N3 C29 C30 N4 0.16(16) . . . . ?
S5 C29 C30 N4 -174.79(11) . . . . ?
N3 C29 C30 S6 177.65(11) . . . . ?
S5 C29 C30 S6 2.7(2) . . . . ?
C28 N4 C30 C29 -0.21(17) . . . . ?
C31 N4 C30 C29 -178.73(13) . . . . ?
C28 N4 C30 S6 -177.74(11) . . . . ?
C31 N4 C30 S6 3.7(2) . . . . ?
Ge1 S6 C30 C29 -11.95(14) . . . . ?
Ge1 S6 C30 N4 165.08(12) . . . . ?
C28 N4 C31 C32 107.40(17) . . . . ?
C30 N4 C31 C32 -74.34(18) . . . . ?
C28 N4 C31 C36 -76.14(19) . . . . ?
C30 N4 C31 C36 102.13(17) . . . . ?
C36 C31 C32 C33 -0.2(2) . . . . ?
N4 C31 C32 C33 176.03(14) . . . . ?
C36 C31 C32 C40 177.45(14) . . . . ?
N4 C31 C32 C40 -6.3(2) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C40 C32 C33 C34 -177.89(16) . . . . ?
C32 C33 C34 C35 0.8(3) . . . . ?
C33 C34 C35 C36 -1.0(3) . . . . ?
C34 C35 C36 C31 0.5(2) . . . . ?
C34 C35 C36 C37 -176.17(16) . . . . ?
C32 C31 C36 C35 0.1(2) . . . . ?
N4 C31 C36 C35 -176.18(13) . . . . ?
C32 C31 C36 C37 176.74(14) . . . . ?
N4 C31 C36 C37 0.5(2) . . . . ?
C35 C36 C37 C39 -44.5(2) . . . . ?
C31 C36 C37 C39 138.96(18) . . . . ?
C35 C36 C37 C38 79.5(2) . . . . ?
C31 C36 C37 C38 -97.0(2) . . . . ?
C31 C32 C40 C42 -89.7(2) . . . . ?
C33 C32 C40 C42 87.9(2) . . . . ?
C31 C32 C40 C41 144.24(16) . . . . ?
C33 C32 C40 C41 -38.2(2) . . . . ?
C28 N3 C43 C48 79.01(19) . . . . ?
C29 N3 C43 C48 -95.68(18) . . . . ?
C28 N3 C43 C44 -101.65(18) . . . . ?
C29 N3 C43 C44 83.65(18) . . . . ?
C48 C43 C44 C45 -1.8(2) . . . . ?
N3 C43 C44 C45 178.86(13) . . . . ?
C48 C43 C44 C52 -178.80(14) . . . . ?
N3 C43 C44 C52 1.9(2) . . . . ?
C43 C44 C45 C46 0.8(2) . . . . ?
C52 C44 C45 C46 177.79(15) . . . . ?
C44 C45 C46 C47 1.2(3) . . . . ?
C45 C46 C47 C48 -2.2(3) . . . . ?
C44 C43 C48 C47 0.9(2) . . . . ?
N3 C43 C48 C47 -179.77(13) . . . . ?
C44 C43 C48 C49 179.27(14) . . . . ?
N3 C43 C48 C49 -1.4(2) . . . . ?
C46 C47 C48 C43 1.1(2) . . . . ?
C46 C47 C48 C49 -177.22(15) . . . . ?
C43 C48 C49 C51 -156.14(16) . . . . ?
C47 C48 C49 C51 22.1(2) . . . . ?
C43 C48 C49 C50 80.41(19) . . . . ?
C47 C48 C49 C50 -101.33(18) . . . . ?
C45 C44 C52 C53 -71.6(2) . . . . ?
C43 C44 C52 C53 105.2(2) . . . . ?
C45 C44 C52 C54 53.2(2) . . . . ?
C43 C44 C52 C54 -129.94(18) . . . . ?
C56 N5 C55 N6 0.22(17) . . . . ?
C63 N5 C55 N6 173.24(13) . . . . ?
C56 N5 C55 Ge1 -179.96(11) . . . . ?
C63 N5 C55 Ge1 -6.9(2) . . . . ?
C57 N6 C55 N5 0.22(17) . . . . ?
C58 N6 C55 N5 175.97(13) . . . . ?
C57 N6 C55 Ge1 -179.60(11) . . . . ?
C58 N6 C55 Ge1 -3.8(2) . . . . ?
C55 N5 C56 C57 -0.58(17) . . . . ?
C63 N5 C56 C57 -173.30(14) . . . . ?
C55 N5 C56 C62 178.46(15) . . . . ?
C63 N5 C56 C62 5.7(2) . . . . ?
N5 C56 C57 N6 0.69(17) . . . . ?
C62 C56 C57 N6 -178.30(15) . . . . ?
N5 C56 C57 C61 177.87(15) . . . . ?
C62 C56 C57 C61 -1.1(3) . . . . ?
C55 N6 C57 C56 -0.58(17) . . . . ?
C58 N6 C57 C56 -176.14(14) . . . . ?
C55 N6 C57 C61 -177.86(15) . . . . ?
C58 N6 C57 C61 6.6(2) . . . . ?
C55 N6 C58 C60 -99.52(17) . . . . ?
C57 N6 C58 C60 75.46(19) . . . . ?
C55 N6 C58 C59 132.67(15) . . . . ?
C57 N6 C58 C59 -52.3(2) . . . . ?
C55 N5 C63 C65 -98.72(17) . . . . ?
C56 N5 C63 C65 73.06(19) . . . . ?
C55 N5 C63 C64 131.92(15) . . . . ?
C56 N5 C63 C64 -56.3(2) . . . . ?
F1 C66 C67 F2 -0.3(2) . . . . ?
C71 C66 C67 F2 179.05(18) . . . . ?
F1 C66 C67 C68 -179.36(17) . . . . ?
C71 C66 C67 C68 0.0 . . . . ?
F2 C67 C68 C69 -179.03(18) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C70 C71 C66 0.0 . . . . ?
F1 C66 C71 C70 179.34(17) . . . . ?
C67 C66 C71 C70 0.0 . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_J1_A
_database_code_depnum_ccdc_archive 'CCDC 2045450'
loop_
_audit_author_name
_audit_author_address
'Pingrong Wei'
;The University of Georgia
United States of America
;
_audit_update_record             
;
2020-11-19 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C276 H362 Cl2 F16 Ge2 N24 S18'
_chemical_formula_weight         5113.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.9013(12)
_cell_length_b                   22.8865(15)
_cell_length_c                   32.511(2)
_cell_angle_alpha                82.466(2)
_cell_angle_beta                 86.258(2)
_cell_angle_gamma                88.632(2)
_cell_volume                     13911.0(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    135(2)
_cell_measurement_reflns_used    9442
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.45

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             5432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.437
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      135(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            357769
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_av_R_equivalents  0.1404
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             54763
_reflns_number_gt                32495
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+26.1833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         54763
_refine_ls_number_parameters     3152
_refine_ls_number_restraints     956
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.005
_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 0.71964(2) 0.23291(2) 0.09380(2) 0.01605(10) Uani 1 1 d . . . . .
Ge1A Ge 0.34652(2) 0.76945(2) 0.38769(2) 0.01460(10) Uani 1 1 d . . . . .
S1 S 0.78573(6) 0.27387(5) 0.28710(3) 0.0309(3) Uani 1 1 d . . . . .
S2 S 0.63758(5) 0.25235(5) 0.15072(3) 0.0210(2) Uani 1 1 d . . . . .
S3 S 0.78913(5) 0.17059(5) 0.14293(3) 0.0193(2) Uani 1 1 d . . . . .
S4 S 0.83100(6) 0.44230(5) -0.05589(3) 0.0263(3) Uani 1 1 d . . . . .
S5 S 0.79585(5) 0.31479(5) 0.09978(3) 0.0195(2) Uani 1 1 d . . . . .
S6 S 0.64961(5) 0.29912(5) 0.04800(3) 0.0193(2) Uani 1 1 d . . . . .
S7 S 0.80560(6) -0.04091(5) 0.06413(4) 0.0301(3) Uani 1 1 d . . . . .
S8 S 0.80061(5) 0.20242(5) 0.03911(3) 0.0203(2) Uani 1 1 d . . . . .
S9 S 0.64128(5) 0.15537(5) 0.08252(3) 0.0215(2) Uani 1 1 d . . . . .
S4A S 0.67733(6) 0.79284(6) 0.44452(4) 0.0337(3) Uani 1 1 d . . . . .
S6A S 0.38832(5) 0.78026(5) 0.45401(3) 0.0200(2) Uani 1 1 d . . . . .
S5A S 0.43814(5) 0.83682(4) 0.35539(3) 0.0184(2) Uani 1 1 d . . . . .
S7A S 0.24602(7) 0.52552(6) 0.32352(4) 0.0405(3) Uani 1 1 d . . . . .
S9A S 0.26399(5) 0.69772(4) 0.42443(3) 0.0208(2) Uani 1 1 d . . . . .
S8A S 0.42311(5) 0.68657(4) 0.37374(3) 0.0200(2) Uani 1 1 d . . . . .
S1A S 0.23006(7) 0.99225(5) 0.25343(3) 0.0309(3) Uani 1 1 d . . . . .
S3A S 0.30055(5) 0.76679(4) 0.32054(3) 0.0190(2) Uani 1 1 d . . . . .
S2A S 0.25751(5) 0.84529(4) 0.39950(3) 0.0181(2) Uani 1 1 d . . . . .
Cl1 Cl 0.32209(6) 0.26930(5) 0.06945(4) 0.0386(3) Uani 1 1 d . . . . .
Cl2 Cl 0.09005(6) 0.25330(6) 0.43037(4) 0.0446(3) Uani 1 1 d . . . . .
N1 N 0.70136(17) 0.26573(15) 0.22357(10) 0.0198(8) Uani 1 1 d . . . . .
N2 N 0.79999(16) 0.21617(14) 0.21795(9) 0.0178(7) Uani 1 1 d . . . . .
N3 N 0.82524(16) 0.38506(14) 0.02387(9) 0.0171(7) Uani 1 1 d . . . . .
N4 N 0.73005(16) 0.37633(14) -0.00865(9) 0.0161(7) Uani 1 1 d . . . . .
N5 N 0.81669(16) 0.07907(14) 0.04785(10) 0.0180(7) Uani 1 1 d . . . . .
N6 N 0.71276(16) 0.05006(15) 0.07325(10) 0.0195(8) Uani 1 1 d . . . . .
N4A N 0.53361(17) 0.78516(14) 0.45659(9) 0.0193(8) Uani 1 1 d . . . . .
N3A N 0.56806(16) 0.81893(14) 0.39318(10) 0.0185(7) Uani 1 1 d . . . . .
N6A N 0.24273(17) 0.60712(14) 0.37773(10) 0.0219(8) Uani 1 1 d . . . . .
N5A N 0.34454(17) 0.60132(14) 0.34282(10) 0.0190(7) Uani 1 1 d . . . . .
N2A N 0.27152(17) 0.87862(14) 0.27935(9) 0.0177(7) Uani 1 1 d . . . . .
N1A N 0.23738(17) 0.92783(14) 0.32974(9) 0.0180(7) Uani 1 1 d . . . . .
C1 C 0.7627(2) 0.25188(18) 0.24252(12) 0.0211(9) Uani 1 1 d . . . . .
C2 C 0.6992(2) 0.23788(17) 0.18753(11) 0.0184(9) Uani 1 1 d . . . . .
C3 C 0.7608(2) 0.20712(18) 0.18416(12) 0.0192(9) Uani 1 1 d . . . . .
C4 C 0.8712(2) 0.19433(19) 0.22522(12) 0.0215(9) Uani 1 1 d . . . . .
C5 C 0.9274(2) 0.23241(19) 0.21429(12) 0.0239(10) Uani 1 1 d . . . . .
C6 C 0.9954(2) 0.2098(2) 0.22282(13) 0.0325(11) Uani 1 1 d . . . . .
H6 H 1.035099 0.234778 0.216579 0.039 Uiso 1 1 calc R U . . .
C7 C 1.0057(2) 0.1527(2) 0.23985(14) 0.0363(12) Uani 1 1 d . . . . .
H7 H 1.052248 0.138681 0.245352 0.044 Uiso 1 1 calc R U . . .
C8 C 0.9492(2) 0.1152(2) 0.24916(13) 0.0325(11) Uani 1 1 d . . . . .
H8 H 0.957404 0.075469 0.260580 0.039 Uiso 1 1 calc R U . . .
C9 C 0.8797(2) 0.13516(19) 0.24198(12) 0.0249(10) Uani 1 1 d . . . . .
C10 C 0.8178(2) 0.0944(2) 0.25290(13) 0.0303(11) Uani 1 1 d . . . . .
H10 H 0.782030 0.105437 0.231777 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7827(3) 0.1025(2) 0.29500(15) 0.0475(14) Uani 1 1 d . . . . .
H11A H 0.742786 0.075580 0.301364 0.071 Uiso 1 1 calc R U . . .
H11B H 0.817236 0.093841 0.316297 0.071 Uiso 1 1 calc R U . . .
H11C H 0.765472 0.143252 0.294618 0.071 Uiso 1 1 calc R U . . .
C12 C 0.8371(3) 0.0293(2) 0.25197(18) 0.0543(15) Uani 1 1 d . . . . .
H12A H 0.794683 0.005466 0.259327 0.081 Uiso 1 1 calc R U . . .
H12B H 0.856094 0.023472 0.223999 0.081 Uiso 1 1 calc R U . . .
H12C H 0.872988 0.017288 0.271988 0.081 Uiso 1 1 calc R U . . .
C13 C 0.9192(2) 0.2948(2) 0.19349(14) 0.0319(11) Uani 1 1 d . . . . .
H13 H 0.867613 0.302755 0.189837 0.038 Uiso 1 1 calc R U . . .
C14 C 0.9580(2) 0.3023(2) 0.15027(14) 0.0407(13) Uani 1 1 d . . . . .
H14A H 0.952190 0.343076 0.137206 0.061 Uiso 1 1 calc R U . . .
H14B H 1.008558 0.293161 0.152920 0.061 Uiso 1 1 calc R U . . .
H14C H 0.938090 0.275488 0.133059 0.061 Uiso 1 1 calc R U . . .
C15 C 0.9451(3) 0.3395(2) 0.21991(17) 0.0523(15) Uani 1 1 d . . . . .
H15A H 0.938988 0.379464 0.205390 0.078 Uiso 1 1 calc R U . . .
H15B H 0.917570 0.335846 0.246702 0.078 Uiso 1 1 calc R U . . .
H15C H 0.995400 0.331986 0.224592 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6440(2) 0.30144(19) 0.23860(12) 0.0211(9) Uani 1 1 d . . . . .
C17 C 0.6408(2) 0.36054(19) 0.22258(13) 0.0250(10) Uani 1 1 d . . . . .
C18 C 0.5848(2) 0.3937(2) 0.23791(13) 0.0289(11) Uani 1 1 d . . . . .
H18 H 0.581016 0.434560 0.228027 0.035 Uiso 1 1 calc R U . . .
C19 C 0.5348(2) 0.3685(2) 0.26707(14) 0.0320(11) Uani 1 1 d . . . . .
H19 H 0.497066 0.392030 0.277127 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5391(2) 0.3097(2) 0.28172(13) 0.0291(11) Uani 1 1 d . . . . .
H20 H 0.504219 0.293039 0.301950 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5934(2) 0.27377(19) 0.26765(12) 0.0237(10) Uani 1 1 d . . . . .
C22 C 0.5955(2) 0.2082(2) 0.28190(14) 0.0320(11) Uani 1 1 d . . . . .
H22 H 0.645027 0.193936 0.276003 0.038 Uiso 1 1 calc R U . . .
C23 C 0.5779(3) 0.1930(2) 0.32796(15) 0.0479(14) Uani 1 1 d . . . . .
H23A H 0.580017 0.150171 0.335420 0.072 Uiso 1 1 calc R U . . .
H23B H 0.612170 0.211467 0.343390 0.072 Uiso 1 1 calc R U . . .
H23C H 0.530027 0.207650 0.334983 0.072 Uiso 1 1 calc R U . . .
C24 C 0.5474(3) 0.1761(2) 0.25723(16) 0.0564(16) Uani 1 1 d . . . . .
H24A H 0.549505 0.133742 0.266937 0.085 Uiso 1 1 calc R U . . .
H24B H 0.498564 0.190693 0.261097 0.085 Uiso 1 1 calc R U . . .
H24C H 0.562994 0.183050 0.227678 0.085 Uiso 1 1 calc R U . . .
C25 C 0.6961(2) 0.3883(2) 0.19057(13) 0.0324(11) Uani 1 1 d . . . . .
H25 H 0.722480 0.355425 0.178601 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6635(3) 0.4268(2) 0.15478(16) 0.0523(15) Uani 1 1 d . . . . .
H26A H 0.701227 0.443687 0.134994 0.079 Uiso 1 1 calc R U . . .
H26B H 0.632725 0.402949 0.140716 0.079 Uiso 1 1 calc R U . . .
H26C H 0.635389 0.458708 0.165544 0.079 Uiso 1 1 calc R U . . .
C27 C 0.7493(3) 0.4212(3) 0.21158(17) 0.071(2) Uani 1 1 d . . . . .
H27A H 0.768798 0.394726 0.234364 0.107 Uiso 1 1 calc R U . . .
H27B H 0.787712 0.435281 0.191277 0.107 Uiso 1 1 calc R U . . .
H27C H 0.725566 0.454939 0.222647 0.107 Uiso 1 1 calc R U . . .
C28 C 0.7954(2) 0.40088(17) -0.01319(12) 0.0183(9) Uani 1 1 d . . . . .
C29 C 0.7776(2) 0.35138(17) 0.05177(11) 0.0168(9) Uani 1 1 d . . . . .
C30 C 0.7183(2) 0.34595(17) 0.03151(11) 0.0162(9) Uani 1 1 d . . . . .
C31 C 0.6783(2) 0.38552(18) -0.03920(12) 0.0199(9) Uani 1 1 d . . . . .
C32 C 0.6352(2) 0.43650(18) -0.04034(12) 0.0226(10) Uani 1 1 d . . . . .
C33 C 0.5844(2) 0.4438(2) -0.06960(14) 0.0325(11) Uani 1 1 d . . . . .
H33 H 0.554392 0.477757 -0.071364 0.039 Uiso 1 1 calc R U . . .
C34 C 0.5769(2) 0.4025(2) -0.09604(15) 0.0376(13) Uani 1 1 d . . . . .
H34 H 0.541064 0.407990 -0.115433 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6203(2) 0.3535(2) -0.09490(13) 0.0328(11) Uani 1 1 d . . . . .
H35 H 0.614943 0.326023 -0.113943 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6722(2) 0.34359(19) -0.06609(13) 0.0236(10) Uani 1 1 d . . . . .
C37 C 0.7218(2) 0.29020(19) -0.06536(13) 0.0282(10) Uani 1 1 d . . . . .
H37 H 0.753847 0.291416 -0.042205 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7678(3) 0.2949(2) -0.10578(18) 0.0543(15) Uani 1 1 d . . . . .
H38A H 0.799836 0.260620 -0.105444 0.081 Uiso 1 1 calc R U . . .
H38B H 0.737464 0.296267 -0.129230 0.081 Uiso 1 1 calc R U . . .
H38C H 0.795622 0.330984 -0.108712 0.081 Uiso 1 1 calc R U . . .
C39 C 0.6827(3) 0.2323(2) -0.05719(15) 0.0367(12) Uani 1 1 d . . . . .
H39A H 0.716897 0.199436 -0.057040 0.055 Uiso 1 1 calc R U . . .
H39B H 0.655923 0.229732 -0.030175 0.055 Uiso 1 1 calc R U . . .
H39C H 0.649877 0.230307 -0.079097 0.055 Uiso 1 1 calc R U . . .
C40 C 0.6443(2) 0.48094(19) -0.01057(13) 0.0270(10) Uani 1 1 d . . . . .
H40 H 0.694837 0.478202 -0.002992 0.032 Uiso 1 1 calc R U . . .
C41 C 0.6304(3) 0.5441(2) -0.02959(16) 0.0416(13) Uani 1 1 d . . . . .
H41A H 0.637047 0.570806 -0.008964 0.062 Uiso 1 1 calc R U . . .
H41B H 0.663473 0.554230 -0.053820 0.062 Uiso 1 1 calc R U . . .
H41C H 0.581593 0.548076 -0.038237 0.062 Uiso 1 1 calc R U . . .
C42 C 0.5981(3) 0.4663(2) 0.02947(15) 0.0445(13) Uani 1 1 d . . . . .
H42A H 0.605078 0.495757 0.048103 0.067 Uiso 1 1 calc R U . . .
H42B H 0.548163 0.466607 0.022984 0.067 Uiso 1 1 calc R U . . .
H42C H 0.611301 0.427165 0.043068 0.067 Uiso 1 1 calc R U . . .
C43 C 0.8938(2) 0.40447(18) 0.03276(12) 0.0192(9) Uani 1 1 d . . . . .
C44 C 0.8976(2) 0.45632(18) 0.05078(12) 0.0231(10) Uani 1 1 d . . . . .
C45 C 0.9650(2) 0.4763(2) 0.05620(14) 0.0306(11) Uani 1 1 d . . . . .
H45 H 0.969625 0.511969 0.067739 0.037 Uiso 1 1 calc R U . . .
C46 C 1.0247(2) 0.4454(2) 0.04517(14) 0.0322(11) Uani 1 1 d . . . . .
H46 H 1.070234 0.460148 0.048468 0.039 Uiso 1 1 calc R U . . .
C47 C 1.0187(2) 0.3931(2) 0.02938(14) 0.0294(11) Uani 1 1 d . . . . .
H47 H 1.060565 0.371338 0.022958 0.035 Uiso 1 1 calc R U . . .
C48 C 0.9531(2) 0.37098(18) 0.02250(12) 0.0232(10) Uani 1 1 d . . . . .
C49 C 0.9485(2) 0.31378(19) 0.00394(14) 0.0289(10) Uani 1 1 d . . . . .
H49 H 0.897116 0.304002 0.004448 0.035 Uiso 1 1 calc R U . . .
C50 C 0.9852(3) 0.2626(2) 0.02911(15) 0.0403(12) Uani 1 1 d . . . . .
H50A H 0.980791 0.226812 0.015996 0.060 Uiso 1 1 calc R U . . .
H50B H 1.035451 0.271487 0.030166 0.060 Uiso 1 1 calc R U . . .
H50C H 0.962985 0.256605 0.057403 0.060 Uiso 1 1 calc R U . . .
C51 C 0.9769(3) 0.3212(3) -0.04126(16) 0.0578(17) Uani 1 1 d . . . . .
H51A H 0.973349 0.283794 -0.052546 0.087 Uiso 1 1 calc R U . . .
H51B H 0.949015 0.351675 -0.057343 0.087 Uiso 1 1 calc R U . . .
H51C H 1.026648 0.332919 -0.043016 0.087 Uiso 1 1 calc R U . . .
C52 C 0.8315(2) 0.4902(2) 0.06362(14) 0.0305(11) Uani 1 1 d . . . . .
H52 H 0.790293 0.463339 0.064736 0.037 Uiso 1 1 calc R U . . .
C53 C 0.8173(3) 0.5441(2) 0.03218(17) 0.0490(14) Uani 1 1 d . . . . .
H53A H 0.774340 0.564764 0.041525 0.074 Uiso 1 1 calc R U . . .
H53B H 0.857641 0.570711 0.029805 0.074 Uiso 1 1 calc R U . . .
H53C H 0.810641 0.531577 0.005024 0.074 Uiso 1 1 calc R U . . .
C54 C 0.8361(3) 0.5085(3) 0.10696(15) 0.0525(15) Uani 1 1 d . . . . .
H54A H 0.792846 0.530175 0.114363 0.079 Uiso 1 1 calc R U . . .
H54B H 0.841224 0.473216 0.127258 0.079 Uiso 1 1 calc R U . . .
H54C H 0.877269 0.533708 0.107033 0.079 Uiso 1 1 calc R U . . .
C55 C 0.7792(2) 0.03023(18) 0.06196(12) 0.0197(9) Uani 1 1 d . . . . .
C56 C 0.7737(2) 0.12991(17) 0.04939(12) 0.0182(9) Uani 1 1 d . . . . .
C57 C 0.7092(2) 0.11172(18) 0.06567(12) 0.0182(9) Uani 1 1 d . . . . .
C58 C 0.6517(2) 0.01466(18) 0.08547(13) 0.0215(9) Uani 1 1 d . . . . .
C59 C 0.6294(2) 0.00529(19) 0.12776(14) 0.0287(11) Uani 1 1 d . . . . .
C60 C 0.5652(2) -0.0243(2) 0.13805(17) 0.0415(13) Uani 1 1 d . . . . .
H60 H 0.547907 -0.031182 0.166324 0.050 Uiso 1 1 calc R U . . .
C61 C 0.5270(3) -0.0434(2) 0.1081(2) 0.0527(16) Uani 1 1 d . . . . .
H61 H 0.483180 -0.062504 0.115764 0.063 Uiso 1 1 calc R U . . .
C62 C 0.5518(3) -0.0350(2) 0.06681(19) 0.0492(15) Uani 1 1 d . . . . .
H62 H 0.525399 -0.049723 0.046616 0.059 Uiso 1 1 calc R U . . .
C63 C 0.6148(2) -0.0052(2) 0.05419(15) 0.0335(11) Uani 1 1 d . . . . .
C64 C 0.6415(3) 0.0059(2) 0.00909(16) 0.0450(14) Uani 1 1 d . . . . .
H64 H 0.694517 0.005600 0.008463 0.054 Uiso 1 1 calc R U . . .
C65 C 0.6182(3) 0.0669(3) -0.01125(17) 0.0554(16) Uani 1 1 d . . . . .
H65A H 0.636282 0.072806 -0.040404 0.083 Uiso 1 1 calc R U . . .
H65B H 0.566253 0.069656 -0.009800 0.083 Uiso 1 1 calc R U . . .
H65C H 0.636981 0.097322 0.003457 0.083 Uiso 1 1 calc R U . . .
C66 C 0.6206(3) -0.0413(3) -0.01645(19) 0.0676(18) Uani 1 1 d . . . . .
H66A H 0.639508 -0.031489 -0.045259 0.101 Uiso 1 1 calc R U . . .
H66B H 0.640011 -0.079521 -0.004795 0.101 Uiso 1 1 calc R U . . .
H66C H 0.568795 -0.043207 -0.015749 0.101 Uiso 1 1 calc R U . . .
C67 C 0.6739(2) 0.0220(2) 0.16082(14) 0.0335(11) Uani 1 1 d . . . . .
H67 H 0.710953 0.049542 0.146782 0.040 Uiso 1 1 calc R U . . .
C68 C 0.6332(3) 0.0533(3) 0.19349(18) 0.0610(17) Uani 1 1 d . . . . .
H68A H 0.665632 0.062721 0.213905 0.091 Uiso 1 1 calc R U . . .
H68B H 0.611803 0.089758 0.180134 0.091 Uiso 1 1 calc R U . . .
H68C H 0.595801 0.027606 0.207527 0.091 Uiso 1 1 calc R U . . .
C69 C 0.7119(4) -0.0327(3) 0.1803(2) 0.085(2) Uani 1 1 d . . . . .
H69A H 0.741176 -0.022332 0.201992 0.127 Uiso 1 1 calc R U . . .
H69B H 0.676876 -0.061888 0.192670 0.127 Uiso 1 1 calc R U . . .
H69C H 0.742097 -0.049314 0.158967 0.127 Uiso 1 1 calc R U . . .
C70 C 0.8891(2) 0.07841(18) 0.03132(12) 0.0202(9) Uani 1 1 d . . . . .
C71 C 0.9428(2) 0.07494(17) 0.05876(12) 0.0191(9) Uani 1 1 d . . . . .
C72 C 1.0125(2) 0.07359(19) 0.04183(14) 0.0270(10) Uani 1 1 d . . . . .
H72 H 1.050503 0.070695 0.059776 0.032 Uiso 1 1 calc R U . . .
C73 C 1.0272(2) 0.0764(2) -0.00048(14) 0.0314(11) Uani 1 1 d . . . . .
H73 H 1.075021 0.075009 -0.011407 0.038 Uiso 1 1 calc R U . . .
C74 C 0.9729(2) 0.0811(2) -0.02680(14) 0.0315(11) Uani 1 1 d . . . . .
H74 H 0.983622 0.083168 -0.055912 0.038 Uiso 1 1 calc R U . . .
C75 C 0.9028(2) 0.08295(19) -0.01163(13) 0.0264(10) Uani 1 1 d . . . . .
C76 C 0.8424(2) 0.0874(2) -0.04091(13) 0.0367(12) Uani 1 1 d . . . . .
H76 H 0.798487 0.099217 -0.024990 0.044 Uiso 1 1 calc R U . . .
C77 C 0.8290(3) 0.0282(3) -0.05485(19) 0.071(2) Uani 1 1 d . . . . .
H77A H 0.820445 -0.001246 -0.030413 0.107 Uiso 1 1 calc R U . . .
H77B H 0.787312 0.031461 -0.071496 0.107 Uiso 1 1 calc R U . . .
H77C H 0.870406 0.016266 -0.071643 0.107 Uiso 1 1 calc R U . . .
C78 C 0.8559(4) 0.1346(3) -0.07786(17) 0.083(2) Uani 1 1 d . . . . .
H78A H 0.816236 0.136291 -0.095951 0.125 Uiso 1 1 calc R U . . .
H78B H 0.860379 0.172957 -0.067962 0.125 Uiso 1 1 calc R U . . .
H78C H 0.899852 0.125152 -0.093495 0.125 Uiso 1 1 calc R U . . .
C79 C 0.9285(2) 0.07172(19) 0.10565(13) 0.0263(10) Uani 1 1 d . . . . .
H79 H 0.876187 0.076068 0.111388 0.032 Uiso 1 1 calc R U . . .
C80 C 0.9638(2) 0.1215(2) 0.12273(14) 0.0315(11) Uani 1 1 d . . . . .
H80A H 0.953501 0.118075 0.152877 0.047 Uiso 1 1 calc R U . . .
H80B H 1.015152 0.119193 0.116636 0.047 Uiso 1 1 calc R U . . .
H80C H 0.945420 0.159395 0.109700 0.047 Uiso 1 1 calc R U . . .
C81 C 0.9514(3) 0.0112(2) 0.12735(14) 0.0397(12) Uani 1 1 d . . . . .
H81A H 0.941922 0.009758 0.157456 0.060 Uiso 1 1 calc R U . . .
H81B H 0.924724 -0.019717 0.117308 0.060 Uiso 1 1 calc R U . . .
H81C H 1.002260 0.004864 0.121126 0.060 Uiso 1 1 calc R U . . .
C28A C 0.5929(2) 0.79855(18) 0.43111(12) 0.0207(9) Uani 1 1 d . . . . .
C30A C 0.4726(2) 0.79880(17) 0.43516(12) 0.0174(9) Uani 1 1 d . . . . .
C29A C 0.4936(2) 0.82030(17) 0.39559(12) 0.0172(9) Uani 1 1 d . . . . .
C4A C 0.6128(2) 0.83609(19) 0.35635(12) 0.0226(10) Uani 1 1 d . . . . .
C5A C 0.6350(2) 0.7929(2) 0.33171(13) 0.0275(10) Uani 1 1 d . . . . .
C6A C 0.6821(3) 0.8102(2) 0.29774(14) 0.0393(12) Uani 1 1 d . . . . .
H6A H 0.698916 0.782057 0.280214 0.047 Uiso 1 1 calc R U . . .
C7A C 0.7045(3) 0.8671(3) 0.28937(15) 0.0455(14) Uani 1 1 d . . . . .
H7A H 0.738341 0.877609 0.266861 0.055 Uiso 1 1 calc R U . . .
C8A C 0.6789(3) 0.9094(2) 0.31292(16) 0.0425(13) Uani 1 1 d . . . . .
H8A H 0.693435 0.949056 0.305742 0.051 Uiso 1 1 calc R U . . .
C9A C 0.6320(2) 0.8949(2) 0.34705(14) 0.0313(11) Uani 1 1 d . . . . .
C10A C 0.6019(3) 0.9420(2) 0.37246(16) 0.0394(13) Uani 1 1 d . . . . .
H10A H 0.561048 0.924379 0.390582 0.047 Uiso 1 1 calc R U . . .
C11A C 0.6555(3) 0.9605(3) 0.4008(2) 0.0702(19) Uani 1 1 d . . . . .
H11D H 0.634257 0.990857 0.416638 0.105 Uiso 1 1 calc R U . . .
H11E H 0.669604 0.926300 0.420102 0.105 Uiso 1 1 calc R U . . .
H11F H 0.697390 0.976453 0.384077 0.105 Uiso 1 1 calc R U . . .
C12A C 0.5736(3) 0.9951(2) 0.3451(2) 0.0647(18) Uani 1 1 d . . . . .
H12D H 0.554703 1.024381 0.362518 0.097 Uiso 1 1 calc R U . . .
H12E H 0.611977 1.012400 0.325986 0.097 Uiso 1 1 calc R U . . .
H12F H 0.535703 0.982683 0.329077 0.097 Uiso 1 1 calc R U . . .
C13A C 0.6075(3) 0.7305(2) 0.34025(15) 0.0366(12) Uani 1 1 d . . . . .
H13A H 0.564234 0.731656 0.359538 0.044 Uiso 1 1 calc R U . . .
C14A C 0.5845(3) 0.7076(2) 0.30140(17) 0.0522(15) Uani 1 1 d . . . . .
H14D H 0.550959 0.735727 0.287562 0.078 Uiso 1 1 calc R U . . .
H14E H 0.626079 0.702844 0.282441 0.078 Uiso 1 1 calc R U . . .
H14F H 0.561541 0.669427 0.309195 0.078 Uiso 1 1 calc R U . . .
C15A C 0.6589(4) 0.6883(3) 0.3621(2) 0.076(2) Uani 1 1 d . . . . .
H15D H 0.638664 0.648749 0.366836 0.115 Uiso 1 1 calc R U . . .
H15E H 0.703335 0.687456 0.344862 0.115 Uiso 1 1 calc R U . . .
H15F H 0.668211 0.701012 0.388811 0.115 Uiso 1 1 calc R U . . .
C16A C 0.5303(2) 0.76378(19) 0.50014(12) 0.0225(10) Uani 1 1 d . . . . .
C17A C 0.5204(2) 0.70353(19) 0.51229(13) 0.0248(10) Uani 1 1 d . . . . .
C18A C 0.5106(2) 0.6849(2) 0.55465(13) 0.0321(11) Uani 1 1 d . . . . .
H18A H 0.504359 0.644170 0.564070 0.039 Uiso 1 1 calc R U . . .
C19A C 0.5099(2) 0.7245(2) 0.58338(14) 0.0356(12) Uani 1 1 d . . . . .
H19A H 0.503203 0.710705 0.612207 0.043 Uiso 1 1 calc R U . . .
C20A C 0.5189(2) 0.7837(2) 0.57048(13) 0.0341(12) Uani 1 1 d . . . . .
H20A H 0.518523 0.810372 0.590526 0.041 Uiso 1 1 calc R U . . .
C21A C 0.5286(2) 0.8049(2) 0.52831(13) 0.0273(10) Uani 1 1 d . . . . .
C22A C 0.5333(3) 0.8702(2) 0.51390(14) 0.0359(12) Uani 1 1 d . . . . .
H22A H 0.547971 0.875368 0.483549 0.043 Uiso 1 1 calc R U . . .
C23A C 0.5880(3) 0.8998(3) 0.53583(19) 0.0609(17) Uani 1 1 d . . . . .
H23D H 0.589001 0.941963 0.525432 0.091 Uiso 1 1 calc R U . . .
H23E H 0.575575 0.894555 0.565810 0.091 Uiso 1 1 calc R U . . .
H23F H 0.634797 0.882019 0.530436 0.091 Uiso 1 1 calc R U . . .
C24A C 0.4609(3) 0.9001(3) 0.5192(2) 0.078(2) Uani 1 1 d . . . . .
H24D H 0.464924 0.942382 0.509700 0.117 Uiso 1 1 calc R U . . .
H24E H 0.427204 0.882919 0.502691 0.117 Uiso 1 1 calc R U . . .
H24F H 0.444170 0.894129 0.548579 0.117 Uiso 1 1 calc R U . . .
C25A C 0.5201(2) 0.65957(19) 0.48123(13) 0.0293(11) Uani 1 1 d . . . . .
H25A H 0.519096 0.682474 0.452874 0.035 Uiso 1 1 calc R U . . .
C26A C 0.4549(3) 0.6210(2) 0.48792(16) 0.0408(12) Uani 1 1 d . . . . .
H26D H 0.456920 0.593367 0.467250 0.061 Uiso 1 1 calc R U . . .
H26E H 0.453570 0.598932 0.515898 0.061 Uiso 1 1 calc R U . . .
H26F H 0.412139 0.645893 0.484929 0.061 Uiso 1 1 calc R U . . .
C27A C 0.5882(3) 0.6226(2) 0.48239(17) 0.0476(14) Uani 1 1 d . . . . .
H27D H 0.587453 0.594380 0.462209 0.071 Uiso 1 1 calc R U . . .
H27E H 0.629044 0.648437 0.475376 0.071 Uiso 1 1 calc R U . . .
H27F H 0.592003 0.601183 0.510328 0.071 Uiso 1 1 calc R U . . .
C55A C 0.2777(2) 0.57888(18) 0.34787(13) 0.0242(10) Uani 1 1 d . . . . .
C57A C 0.2888(2) 0.64534(17) 0.39294(12) 0.0183(9) Uani 1 1 d . . . . .
C56A C 0.3520(2) 0.64160(16) 0.37149(12) 0.0162(9) Uani 1 1 d . . . . .
C31A C 0.4012(2) 0.58150(17) 0.31643(13) 0.0208(9) Uani 1 1 d . . . . .
C32A C 0.4110(2) 0.60815(18) 0.27553(13) 0.0256(10) Uani 1 1 d . . . . .
C33A C 0.4693(3) 0.58935(19) 0.25151(14) 0.0334(11) Uani 1 1 d . . . . .
H33A H 0.477273 0.606601 0.223426 0.040 Uiso 1 1 calc R U . . .
C34A C 0.5151(3) 0.5463(2) 0.26800(16) 0.0394(12) Uani 1 1 d . . . . .
H34A H 0.554866 0.534634 0.251386 0.047 Uiso 1 1 calc R U . . .
C35A C 0.5039(3) 0.5201(2) 0.30808(15) 0.0374(12) Uani 1 1 d . . . . .
H35A H 0.535858 0.490131 0.318928 0.045 Uiso 1 1 calc R U . . .
C36A C 0.4461(2) 0.53673(18) 0.33341(14) 0.0286(10) Uani 1 1 d . . . . .
C37A C 0.4335(3) 0.5051(2) 0.37703(15) 0.0411(13) Uani 1 1 d . . . . .
H37A H 0.392669 0.525345 0.390627 0.049 Uiso 1 1 calc R U . . .
C38A C 0.4964(3) 0.5082(3) 0.40316(17) 0.0602(17) Uani 1 1 d . . . . .
H38D H 0.485691 0.487094 0.431025 0.090 Uiso 1 1 calc R U . . .
H38E H 0.538035 0.489952 0.390110 0.090 Uiso 1 1 calc R U . . .
H38F H 0.506192 0.549497 0.405281 0.090 Uiso 1 1 calc R U . . .
C39A C 0.4122(3) 0.4417(2) 0.37583(19) 0.0617(17) Uani 1 1 d . . . . .
H39D H 0.404292 0.421791 0.404291 0.093 Uiso 1 1 calc R U . . .
H39E H 0.368460 0.441348 0.361261 0.093 Uiso 1 1 calc R U . . .
H39F H 0.450088 0.421091 0.361177 0.093 Uiso 1 1 calc R U . . .
C40A C 0.3613(2) 0.65571(19) 0.25667(13) 0.0295(11) Uani 1 1 d . . . . .
H40A H 0.327785 0.666916 0.279529 0.035 Uiso 1 1 calc R U . . .
C41A C 0.4006(3) 0.7107(2) 0.23746(16) 0.0450(13) Uani 1 1 d . . . . .
H41D H 0.366594 0.740231 0.225662 0.067 Uiso 1 1 calc R U . . .
H41E H 0.425632 0.726615 0.258880 0.067 Uiso 1 1 calc R U . . .
H41F H 0.434842 0.700686 0.215426 0.067 Uiso 1 1 calc R U . . .
C42A C 0.3170(3) 0.6325(2) 0.22427(17) 0.0518(15) Uani 1 1 d . . . . .
H42D H 0.285337 0.663965 0.212529 0.078 Uiso 1 1 calc R U . . .
H42E H 0.348785 0.619694 0.202011 0.078 Uiso 1 1 calc R U . . .
H42F H 0.288836 0.599091 0.237671 0.078 Uiso 1 1 calc R U . . .
C43A C 0.1760(2) 0.58881(18) 0.39885(13) 0.0251(10) Uani 1 1 d . . . . .
C44A C 0.1129(2) 0.61439(19) 0.38447(14) 0.0302(11) Uani 1 1 d . . . . .
C45A C 0.0501(3) 0.5951(2) 0.40715(17) 0.0429(13) Uani 1 1 d . . . . .
H45A H 0.005871 0.610651 0.398166 0.051 Uiso 1 1 calc R U . . .
C46A C 0.0513(3) 0.5542(2) 0.44203(17) 0.0448(14) Uani 1 1 d . . . . .
H46A H 0.008091 0.541952 0.456838 0.054 Uiso 1 1 calc R U . . .
C47A C 0.1143(3) 0.5310(2) 0.45560(16) 0.0409(13) Uani 1 1 d . . . . .
H47A H 0.114196 0.503426 0.480117 0.049 Uiso 1 1 calc R U . . .
C48A C 0.1790(2) 0.54725(18) 0.43405(14) 0.0307(11) Uani 1 1 d . . . . .
C49A C 0.2478(3) 0.51923(19) 0.44889(14) 0.0331(11) Uani 1 1 d . . . . .
H49A H 0.287058 0.537591 0.429798 0.040 Uiso 1 1 calc R U . . .
C50A C 0.2502(3) 0.4538(2) 0.44568(18) 0.0541(15) Uani 1 1 d . . . . .
H50D H 0.295149 0.436796 0.455463 0.081 Uiso 1 1 calc R U . . .
H50E H 0.210661 0.434552 0.462842 0.081 Uiso 1 1 calc R U . . .
H50F H 0.246419 0.447565 0.416645 0.081 Uiso 1 1 calc R U . . .
C51A C 0.2615(3) 0.5313(3) 0.49237(17) 0.0570(16) Uani 1 1 d . . . . .
H51D H 0.306331 0.512432 0.500646 0.086 Uiso 1 1 calc R U . . .
H51E H 0.264234 0.573975 0.492771 0.086 Uiso 1 1 calc R U . . .
H51F H 0.222718 0.515479 0.511826 0.086 Uiso 1 1 calc R U . . .
C52A C 0.1110(3) 0.6601(2) 0.34668(16) 0.0407(13) Uani 1 1 d . . . . .
H52A H 0.158646 0.660375 0.331418 0.049 Uiso 1 1 calc R U . . .
C53A C 0.0961(3) 0.7209(2) 0.35864(18) 0.0540(15) Uani 1 1 d . . . . .
H53D H 0.095194 0.749542 0.333476 0.081 Uiso 1 1 calc R U . . .
H53E H 0.050096 0.721414 0.374352 0.081 Uiso 1 1 calc R U . . .
H53F H 0.133384 0.731220 0.375878 0.081 Uiso 1 1 calc R U . . .
C54A C 0.0558(3) 0.6446(3) 0.31728(18) 0.0669(18) Uani 1 1 d . . . . .
H54D H 0.055494 0.674814 0.292989 0.100 Uiso 1 1 calc R U . . .
H54E H 0.068081 0.606204 0.308215 0.100 Uiso 1 1 calc R U . . .
H54F H 0.008763 0.642746 0.331904 0.100 Uiso 1 1 calc R U . . .
C1A C 0.2476(2) 0.93269(17) 0.28771(12) 0.0195(9) Uani 1 1 d . . . . .
C3A C 0.2711(2) 0.83909(16) 0.31609(12) 0.0159(9) Uani 1 1 d . . . . .
C2A C 0.2507(2) 0.86962(16) 0.34761(11) 0.0151(8) Uani 1 1 d . . . . .
C58A C 0.2111(2) 0.97429(17) 0.35280(12) 0.0188(9) Uani 1 1 d . . . . .
C59A C 0.2598(2) 1.00885(18) 0.36848(13) 0.0251(10) Uani 1 1 d . . . . .
C60A C 0.2327(3) 1.0520(2) 0.39143(14) 0.0325(11) Uani 1 1 d . . . . .
H60A H 0.264580 1.076274 0.402709 0.039 Uiso 1 1 calc R U . . .
C61A C 0.1605(3) 1.06083(19) 0.39837(13) 0.0319(11) Uani 1 1 d . . . . .
H61A H 0.143234 1.091015 0.414012 0.038 Uiso 1 1 calc R U . . .
C62A C 0.1138(2) 1.02566(19) 0.38250(13) 0.0280(10) Uani 1 1 d . . . . .
H62A H 0.064269 1.031706 0.387521 0.034 Uiso 1 1 calc R U . . .
C63A C 0.1379(2) 0.98136(18) 0.35923(12) 0.0222(9) Uani 1 1 d . . . . .
C64A C 0.0862(2) 0.94241(19) 0.34227(14) 0.0284(10) Uani 1 1 d . . . . .
H64A H 0.113880 0.919075 0.322597 0.034 Uiso 1 1 calc R U . . .
C65A C 0.0297(3) 0.9778(3) 0.31801(18) 0.0576(16) Uani 1 1 d . . . . .
H65D H -0.002323 0.950857 0.307682 0.086 Uiso 1 1 calc R U . . .
H65E H 0.002679 1.002281 0.336263 0.086 Uiso 1 1 calc R U . . .
H65F H 0.052537 1.003200 0.294469 0.086 Uiso 1 1 calc R U . . .
C66A C 0.0526(3) 0.8988(2) 0.37713(17) 0.0531(15) Uani 1 1 d . . . . .
H66D H 0.019429 0.873970 0.365600 0.080 Uiso 1 1 calc R U . . .
H66E H 0.089788 0.873907 0.390449 0.080 Uiso 1 1 calc R U . . .
H66F H 0.027118 0.920401 0.397747 0.080 Uiso 1 1 calc R U . . .
C67A C 0.3396(2) 1.00062(19) 0.36111(14) 0.0289(11) Uani 1 1 d . . . . .
H67A H 0.347569 0.970223 0.341763 0.035 Uiso 1 1 calc R U . . .
C68A C 0.3744(3) 0.9775(2) 0.40137(14) 0.0360(12) Uani 1 1 d . . . . .
H68D H 0.425571 0.972781 0.395500 0.054 Uiso 1 1 calc R U . . .
H68E H 0.365730 1.005671 0.421486 0.054 Uiso 1 1 calc R U . . .
H68F H 0.354185 0.939391 0.412911 0.054 Uiso 1 1 calc R U . . .
C69A C 0.3735(3) 1.0571(2) 0.34009(17) 0.0498(14) Uani 1 1 d . . . . .
H69D H 0.424741 1.050627 0.335712 0.075 Uiso 1 1 calc R U . . .
H69E H 0.353135 1.068725 0.313220 0.075 Uiso 1 1 calc R U . . .
H69F H 0.364594 1.088374 0.357747 0.075 Uiso 1 1 calc R U . . .
C70A C 0.2932(2) 0.86434(17) 0.23849(12) 0.0232(10) Uani 1 1 d . . . . .
C71A C 0.3641(2) 0.87166(18) 0.22453(12) 0.0269(11) Uani 1 1 d . . . . .
C72A C 0.3834(3) 0.8581(2) 0.18463(14) 0.0387(13) Uani 1 1 d . . . . .
H72A H 0.431151 0.862745 0.173901 0.046 Uiso 1 1 calc R U . . .
C73A C 0.3340(3) 0.8382(2) 0.16063(14) 0.0467(15) Uani 1 1 d . . . . .
H73A H 0.347693 0.830742 0.133150 0.056 Uiso 1 1 calc R U . . .
C74A C 0.2659(3) 0.8292(2) 0.17579(15) 0.0442(14) Uani 1 1 d . . . . .
H74A H 0.233205 0.813907 0.159091 0.053 Uiso 1 1 calc R U . . .
C75A C 0.2429(3) 0.84186(19) 0.21550(13) 0.0321(11) Uani 1 1 d . . . . .
C76A C 0.1677(3) 0.8307(2) 0.23229(15) 0.0415(13) Uani 1 1 d . . . . .
H76A H 0.164718 0.837950 0.262020 0.050 Uiso 1 1 calc R U . . .
C77A C 0.1147(3) 0.8723(3) 0.2098(2) 0.0694(19) Uani 1 1 d . . . . .
H77D H 0.066676 0.863273 0.221803 0.104 Uiso 1 1 calc R U . . .
H77E H 0.125713 0.913086 0.212821 0.104 Uiso 1 1 calc R U . . .
H77F H 0.117516 0.867384 0.180222 0.104 Uiso 1 1 calc R U . . .
C78A C 0.1475(4) 0.7673(3) 0.2316(2) 0.076(2) Uani 1 1 d . . . . .
H78D H 0.098319 0.761553 0.242714 0.114 Uiso 1 1 calc R U . . .
H78E H 0.152040 0.758028 0.202947 0.114 Uiso 1 1 calc R U . . .
H78F H 0.178964 0.741118 0.248714 0.114 Uiso 1 1 calc R U . . .
C79A C 0.4188(2) 0.8933(2) 0.25099(14) 0.0361(12) Uani 1 1 d . . . . .
H79A H 0.401013 0.883358 0.280676 0.043 Uiso 1 1 calc R U . . .
C80A C 0.4914(3) 0.8626(2) 0.24614(17) 0.0505(15) Uani 1 1 d . . . . .
H80D H 0.524452 0.878170 0.263830 0.076 Uiso 1 1 calc R U . . .
H80E H 0.486370 0.820059 0.254437 0.076 Uiso 1 1 calc R U . . .
H80F H 0.509688 0.869850 0.217050 0.076 Uiso 1 1 calc R U . . .
C81A C 0.4270(3) 0.9594(2) 0.24312(16) 0.0450(13) Uani 1 1 d . . . . .
H81D H 0.462748 0.971258 0.260820 0.067 Uiso 1 1 calc R U . . .
H81E H 0.442191 0.971146 0.213853 0.067 Uiso 1 1 calc R U . . .
H81F H 0.381573 0.978694 0.249579 0.067 Uiso 1 1 calc R U . . .
N7 N 0.37928(18) 0.38973(15) 0.15058(10) 0.0245(8) Uani 1 1 d . . . . .
N8 N 0.27344(17) 0.41837(14) 0.13535(10) 0.0211(8) Uani 1 1 d . . . . .
C82 C 0.3210(2) 0.37499(19) 0.13391(13) 0.0233(10) Uani 1 1 d D . . . .
H82 H 0.315(2) 0.3402(12) 0.1211(11) 0.022(11) Uiso 1 1 d D . . . .
C83 C 0.3688(2) 0.44503(19) 0.16311(13) 0.0282(10) Uani 1 1 d . . . . .
C84 C 0.3024(2) 0.46296(18) 0.15345(13) 0.0249(10) Uani 1 1 d . . . . .
C85 C 0.1995(2) 0.41855(19) 0.12187(13) 0.0259(10) Uani 1 1 d . . . . .
H85 H 0.186609 0.459983 0.110727 0.031 Uiso 1 1 calc R U . . .
C86 C 0.1944(3) 0.3809(2) 0.08735(15) 0.0368(12) Uani 1 1 d . . . . .
H86A H 0.145448 0.381706 0.079024 0.055 Uiso 1 1 calc R U . . .
H86B H 0.225912 0.396377 0.063467 0.055 Uiso 1 1 calc R U . . .
H86C H 0.208553 0.340268 0.097163 0.055 Uiso 1 1 calc R U . . .
C87 C 0.1490(3) 0.3995(3) 0.15899(16) 0.0470(14) Uani 1 1 d . . . . .
H87A H 0.100477 0.399708 0.150015 0.071 Uiso 1 1 calc R U . . .
H87B H 0.161986 0.359683 0.171383 0.071 Uiso 1 1 calc R U . . .
H87C H 0.151802 0.426886 0.179606 0.071 Uiso 1 1 calc R U . . .
C88 C 0.2642(3) 0.5193(2) 0.15837(15) 0.0372(12) Uani 1 1 d . . . . .
H88A H 0.295550 0.545860 0.169685 0.056 Uiso 1 1 calc R U . . .
H88B H 0.222145 0.511508 0.177433 0.056 Uiso 1 1 calc R U . . .
H88C H 0.249586 0.537749 0.131247 0.056 Uiso 1 1 calc R U . . .
C89 C 0.4239(3) 0.4748(2) 0.18334(17) 0.0464(14) Uani 1 1 d . . . . .
H89A H 0.405863 0.513443 0.189420 0.070 Uiso 1 1 calc R U . . .
H89B H 0.466686 0.479885 0.164615 0.070 Uiso 1 1 calc R U . . .
H89C H 0.435327 0.450598 0.209286 0.070 Uiso 1 1 calc R U . . .
C90 C 0.4467(2) 0.35470(19) 0.15175(14) 0.0298(11) Uani 1 1 d . . . . .
H90 H 0.477921 0.371502 0.170802 0.036 Uiso 1 1 calc R U . . .
C91 C 0.4839(3) 0.3608(3) 0.10940(16) 0.0576(17) Uani 1 1 d . . . . .
H91A H 0.528174 0.337738 0.110316 0.086 Uiso 1 1 calc R U . . .
H91B H 0.453312 0.346402 0.089810 0.086 Uiso 1 1 calc R U . . .
H91C H 0.494402 0.402431 0.100312 0.086 Uiso 1 1 calc R U . . .
C92 C 0.4326(3) 0.2915(2) 0.1692(2) 0.0615(18) Uani 1 1 d . . . . .
H92A H 0.477361 0.269046 0.169809 0.092 Uiso 1 1 calc R U . . .
H92B H 0.410770 0.289935 0.197528 0.092 Uiso 1 1 calc R U . . .
H92C H 0.400412 0.274520 0.151708 0.092 Uiso 1 1 calc R U . . .
N9 N 0.32456(19) 0.09661(16) 0.13500(12) 0.0337(9) Uani 1 1 d . . . . .
N10 N 0.21787(18) 0.13125(15) 0.13978(11) 0.0272(9) Uani 1 1 d . . . . .
C93 C 0.2854(2) 0.1458(2) 0.13215(17) 0.0386(12) Uani 1 1 d D . . . .
H93 H 0.304(2) 0.1845(12) 0.1271(15) 0.053(15) Uiso 1 1 d D . . . .
C94 C 0.2803(2) 0.04900(18) 0.14425(12) 0.0247(10) Uani 1 1 d . . . . .
C95 C 0.2132(2) 0.07059(19) 0.14742(12) 0.0254(10) Uani 1 1 d . . . . .
C96 C 0.1572(2) 0.17362(19) 0.13681(14) 0.0287(10) Uani 1 1 d . . . . .
H96 H 0.114522 0.153021 0.151129 0.034 Uiso 1 1 calc R U . . .
C97 C 0.1705(3) 0.2259(2) 0.15895(17) 0.0423(13) Uani 1 1 d . . . . .
H97A H 0.129908 0.253276 0.156627 0.063 Uiso 1 1 calc R U . . .
H97B H 0.177057 0.212378 0.188351 0.063 Uiso 1 1 calc R U . . .
H97C H 0.213337 0.245975 0.146257 0.063 Uiso 1 1 calc R U . . .
C98 C 0.1419(3) 0.1914(3) 0.09199(15) 0.0469(14) Uani 1 1 d . . . . .
H98A H 0.101759 0.219304 0.090372 0.070 Uiso 1 1 calc R U . . .
H98B H 0.183774 0.209985 0.076876 0.070 Uiso 1 1 calc R U . . .
H98C H 0.130189 0.156334 0.079542 0.070 Uiso 1 1 calc R U . . .
C99 C 0.1455(2) 0.0397(2) 0.15728(16) 0.0392(12) Uani 1 1 d . . . . .
H99A H 0.154379 -0.003011 0.160378 0.059 Uiso 1 1 calc R U . . .
H99B H 0.113892 0.050692 0.134732 0.059 Uiso 1 1 calc R U . . .
H99C H 0.123312 0.050728 0.183292 0.059 Uiso 1 1 calc R U . . .
C00 C 0.3071(3) -0.01277(19) 0.14887(14) 0.0336(11) Uani 1 1 d . . . . .
H00A H 0.267171 -0.039579 0.156005 0.050 Uiso 1 1 calc R U . . .
H00B H 0.340297 -0.018562 0.171010 0.050 Uiso 1 1 calc R U . . .
H00C H 0.331385 -0.021024 0.122657 0.050 Uiso 1 1 calc R U . . .
C01 C 0.4038(3) 0.0940(2) 0.13279(19) 0.0479(15) Uani 1 1 d . . . . .
H01 H 0.418955 0.052692 0.129362 0.057 Uiso 1 1 calc R U . . .
C02 C 0.4333(3) 0.1339(3) 0.0953(2) 0.0651(18) Uani 1 1 d . . . . .
H02A H 0.485249 0.131773 0.094178 0.098 Uiso 1 1 calc R U . . .
H02B H 0.416540 0.121190 0.070004 0.098 Uiso 1 1 calc R U . . .
H02C H 0.417395 0.174522 0.097251 0.098 Uiso 1 1 calc R U . . .
C03 C 0.4291(3) 0.1076(3) 0.1726(2) 0.074(2) Uani 1 1 d . . . . .
H03A H 0.481026 0.105944 0.171297 0.111 Uiso 1 1 calc R U . . .
H03B H 0.412588 0.147164 0.177470 0.111 Uiso 1 1 calc R U . . .
H03C H 0.410385 0.078630 0.195365 0.111 Uiso 1 1 calc R U . . .
N11 N 0.3093(2) 0.2182(2) -0.05228(14) 0.0468(11) Uani 1 1 d . . . . .
N12 N 0.41646(19) 0.24633(16) -0.04817(12) 0.0323(9) Uani 1 1 d . . . . .
C04 C 0.3510(3) 0.2469(3) -0.03095(16) 0.0440(13) Uani 1 1 d D . . . .
H04 H 0.338(2) 0.261(2) -0.0052(9) 0.047(15) Uiso 1 1 d D . . . .
C05 C 0.3498(3) 0.1969(2) -0.08411(17) 0.0463(14) Uani 1 1 d . . . . .
C06 C 0.4171(3) 0.2151(2) -0.08140(16) 0.0401(13) Uani 1 1 d . . . . .
C07 C 0.4796(3) 0.2677(2) -0.02969(16) 0.0390(12) Uani 1 1 d . . . . .
H07 H 0.518929 0.272945 -0.051880 0.047 Uiso 1 1 calc R U . . .
C08 C 0.4641(3) 0.3263(2) -0.01485(17) 0.0508(15) Uani 1 1 d . . . . .
H08A H 0.506235 0.339504 -0.002839 0.076 Uiso 1 1 calc R U . . .
H08B H 0.451479 0.355170 -0.038334 0.076 Uiso 1 1 calc R U . . .
H08C H 0.424559 0.322531 0.006312 0.076 Uiso 1 1 calc R U . . .
C09 C 0.5025(3) 0.2215(3) 0.00409(19) 0.0596(16) Uani 1 1 d . . . . .
H09A H 0.544042 0.235193 0.016421 0.089 Uiso 1 1 calc R U . . .
H09B H 0.463779 0.214109 0.025549 0.089 Uiso 1 1 calc R U . . .
H09C H 0.514797 0.184975 -0.007642 0.089 Uiso 1 1 calc R U . . .
C010 C 0.4830(3) 0.2063(3) -0.1081(2) 0.070(2) Uani 1 1 d . . . . .
H01A H 0.501613 0.244757 -0.120296 0.105 Uiso 1 1 calc R U . . .
H01B H 0.471965 0.183590 -0.130326 0.105 Uiso 1 1 calc R U . . .
H01C H 0.518616 0.184846 -0.091114 0.105 Uiso 1 1 calc R U . . .
C011 C 0.3204(3) 0.1608(3) -0.1133(2) 0.084(2) Uani 1 1 d . . . . .
H01D H 0.300015 0.124859 -0.097718 0.127 Uiso 1 1 calc R U . . .
H01E H 0.358282 0.150091 -0.133111 0.127 Uiso 1 1 calc R U . . .
H01F H 0.283368 0.183422 -0.128407 0.127 Uiso 1 1 calc R U . . .
C012 C 0.2330(3) 0.2078(4) -0.0413(2) 0.081(2) Uani 1 1 d . . . . .
H012 H 0.210290 0.195352 -0.065656 0.098 Uiso 1 1 calc R U . . .
C013 C 0.2242(4) 0.1608(4) -0.0052(3) 0.105(3) Uani 1 1 d . . . . .
H01G H 0.173560 0.154189 0.001893 0.158 Uiso 1 1 calc R U . . .
H01H H 0.246984 0.124275 -0.012284 0.158 Uiso 1 1 calc R U . . .
H01I H 0.246188 0.173162 0.018720 0.158 Uiso 1 1 calc R U . . .
C014 C 0.1970(4) 0.2648(5) -0.0297(3) 0.143(4) Uani 1 1 d . . . . .
H01J H 0.202544 0.295972 -0.053287 0.215 Uiso 1 1 calc R U . . .
H01K H 0.146482 0.257834 -0.022540 0.215 Uiso 1 1 calc R U . . .
H01L H 0.219121 0.276795 -0.005719 0.215 Uiso 1 1 calc R U . . .
N7A N 0.17859(18) 0.38274(15) 0.33768(11) 0.0240(8) Uani 1 1 d . . . . .
N8A N 0.26247(18) 0.32498(15) 0.36191(11) 0.0255(8) Uani 1 1 d . . . . .
C82A C 0.1982(2) 0.34698(18) 0.37049(13) 0.0240(10) Uani 1 1 d D . . . .
H82A H 0.1677(18) 0.3340(17) 0.3949(9) 0.026 Uiso 1 1 d D U . . .
C83A C 0.2322(2) 0.38394(19) 0.30653(13) 0.0284(11) Uani 1 1 d . . . . .
C84A C 0.2847(2) 0.3477(2) 0.32173(14) 0.0294(11) Uani 1 1 d . . . . .
C85A C 0.3021(2) 0.2813(2) 0.39005(15) 0.0345(11) Uani 1 1 d . . . . .
H85A H 0.353940 0.287248 0.382825 0.041 Uiso 1 1 calc R U . . .
C86A C 0.2845(3) 0.2195(2) 0.38220(17) 0.0520(15) Uani 1 1 d . . . . .
H86D H 0.310512 0.190557 0.400689 0.078 Uiso 1 1 calc R U . . .
H86E H 0.233403 0.213267 0.387638 0.078 Uiso 1 1 calc R U . . .
H86F H 0.298055 0.214698 0.353209 0.078 Uiso 1 1 calc R U . . .
C87A C 0.2876(3) 0.2906(2) 0.43484(14) 0.0393(12) Uani 1 1 d . . . . .
H87D H 0.314356 0.261275 0.452611 0.059 Uiso 1 1 calc R U . . .
H87E H 0.302147 0.330261 0.438611 0.059 Uiso 1 1 calc R U . . .
H87F H 0.236772 0.286300 0.442451 0.059 Uiso 1 1 calc R U . . .
C88A C 0.3548(3) 0.3326(3) 0.30224(17) 0.0509(15) Uani 1 1 d . . . . .
H88D H 0.360800 0.354508 0.274263 0.076 Uiso 1 1 calc R U . . .
H88E H 0.357550 0.290224 0.300424 0.076 Uiso 1 1 calc R U . . .
H88F H 0.392425 0.343233 0.319148 0.076 Uiso 1 1 calc R U . . .
C89A C 0.2273(3) 0.4195(2) 0.26476(14) 0.0455(14) Uani 1 1 d . . . . .
H89D H 0.221377 0.461323 0.268085 0.068 Uiso 1 1 calc R U . . .
H89E H 0.186534 0.406679 0.251292 0.068 Uiso 1 1 calc R U . . .
H89F H 0.270812 0.413830 0.247540 0.068 Uiso 1 1 calc R U . . .
C90A C 0.1095(2) 0.4151(2) 0.33471(15) 0.0329(11) Uani 1 1 d . . . . .
H90A H 0.117954 0.453222 0.316361 0.039 Uiso 1 1 calc R U . . .
C91A C 0.0588(3) 0.3801(3) 0.3140(2) 0.070(2) Uani 1 1 d . . . . .
H91D H 0.013184 0.401293 0.311986 0.105 Uiso 1 1 calc R U . . .
H91E H 0.078460 0.374859 0.286059 0.105 Uiso 1 1 calc R U . . .
H91F H 0.051681 0.341443 0.330491 0.105 Uiso 1 1 calc R U . . .
C92A C 0.0814(3) 0.4293(3) 0.37615(18) 0.0604(17) Uani 1 1 d . . . . .
H92D H 0.036000 0.450589 0.373315 0.091 Uiso 1 1 calc R U . . .
H92E H 0.074449 0.392749 0.395195 0.091 Uiso 1 1 calc R U . . .
H92F H 0.115298 0.454038 0.387234 0.091 Uiso 1 1 calc R U . . .
N9A N 0.11848(19) 0.79131(17) 0.60101(11) 0.0307(9) Uani 1 1 d . . . . .
N10A N 0.1341(2) 0.7639(2) 0.53984(12) 0.0434(11) Uani 1 1 d . . . . .
C93A C 0.0861(3) 0.7709(2) 0.57077(16) 0.0427(13) Uani 1 1 d D . . . .
H93A H 0.0352(12) 0.765(2) 0.5722(15) 0.054(16) Uiso 1 1 d D . . . .
C94A C 0.1902(2) 0.7977(2) 0.58875(14) 0.0320(11) Uani 1 1 d . . . . .
C95A C 0.1991(3) 0.7799(2) 0.55068(14) 0.0376(12) Uani 1 1 d . . . . .
C96A C 0.1203(3) 0.7413(3) 0.50007(18) 0.0590(17) Uani 1 1 d . . . . .
H96A H 0.163418 0.749116 0.480784 0.071 Uiso 1 1 calc R U . . .
C97A C 0.0601(4) 0.7732(3) 0.48007(17) 0.0634(18) Uani 1 1 d . . . . .
H97D H 0.069415 0.815609 0.475751 0.095 Uiso 1 1 calc R U . . .
H97E H 0.054228 0.759499 0.453198 0.095 Uiso 1 1 calc R U . . .
H97F H 0.016652 0.765797 0.497991 0.095 Uiso 1 1 calc R U . . .
C98A C 0.1116(3) 0.6765(3) 0.50806(19) 0.0666(18) Uani 1 1 d . . . . .
H98D H 0.102539 0.661488 0.482052 0.100 Uiso 1 1 calc R U . . .
H98E H 0.154997 0.658012 0.519025 0.100 Uiso 1 1 calc R U . . .
H98F H 0.071576 0.667181 0.528383 0.100 Uiso 1 1 calc R U . . .
C99A C 0.2643(3) 0.7770(3) 0.52256(16) 0.0495(14) Uani 1 1 d . . . . .
H99D H 0.305528 0.787290 0.536729 0.074 Uiso 1 1 calc R U . . .
H99E H 0.259459 0.804795 0.497243 0.074 Uiso 1 1 calc R U . . .
H99F H 0.270619 0.736926 0.515217 0.074 Uiso 1 1 calc R U . . .
C0A C 0.2422(2) 0.8218(2) 0.61388(15) 0.0426(13) Uani 1 1 d . . . . .
H0A1 H 0.288529 0.824571 0.598402 0.064 Uiso 1 1 calc R U . . .
H0A2 H 0.246210 0.795594 0.640045 0.064 Uiso 1 1 calc R U . . .
H0A3 H 0.226387 0.861024 0.619858 0.064 Uiso 1 1 calc R U . . .
C01A C 0.0837(2) 0.8053(2) 0.64057(13) 0.0285(10) Uani 1 1 d . . . . .
H01M H 0.121530 0.811709 0.659577 0.034 Uiso 1 1 calc R U . . .
C02A C 0.0393(3) 0.7542(2) 0.66093(14) 0.0359(12) Uani 1 1 d . . . . .
H02D H 0.016500 0.763993 0.687150 0.054 Uiso 1 1 calc R U . . .
H02E H 0.002824 0.746282 0.642354 0.054 Uiso 1 1 calc R U . . .
H02F H 0.069638 0.719079 0.666473 0.054 Uiso 1 1 calc R U . . .
C03A C 0.0403(3) 0.8616(2) 0.63314(15) 0.0448(14) Uani 1 1 d . . . . .
H03D H 0.017398 0.870532 0.659566 0.067 Uiso 1 1 calc R U . . .
H03E H 0.071321 0.894023 0.621297 0.067 Uiso 1 1 calc R U . . .
H03F H 0.003946 0.856653 0.613755 0.067 Uiso 1 1 calc R U . . .
N11A N -0.1432(2) 0.82764(17) 0.44924(11) 0.0338(9) Uani 1 1 d . . . . .
N12A N -0.13375(19) 0.73685(17) 0.43793(12) 0.0317(9) Uani 1 1 d . . . . .
C04A C -0.1362(3) 0.7724(2) 0.46720(15) 0.0352(12) Uani 1 1 d D . . . .
H04A H -0.133(2) 0.761(2) 0.4967(7) 0.044(14) Uiso 1 1 d D . . . .
C05A C -0.1456(2) 0.8274(2) 0.40667(14) 0.0328(11) Uani 1 1 d . . . . .
C06A C -0.1404(2) 0.7708(2) 0.39967(15) 0.0349(12) Uani 1 1 d . . . . .
C07A C -0.1325(3) 0.6719(2) 0.44580(17) 0.0398(12) Uani 1 1 d . . . . .
H07A H -0.108656 0.656812 0.420808 0.048 Uiso 1 1 calc R U . . .
C08A C -0.0908(3) 0.6498(2) 0.48258(19) 0.0565(16) Uani 1 1 d . . . . .
H08D H -0.090967 0.606597 0.486932 0.085 Uiso 1 1 calc R U . . .
H08E H -0.041815 0.663358 0.477433 0.085 Uiso 1 1 calc R U . . .
H08F H -0.112277 0.664964 0.507384 0.085 Uiso 1 1 calc R U . . .
C09A C -0.2082(3) 0.6497(2) 0.45080(19) 0.0562(16) Uani 1 1 d . . . . .
H09D H -0.207503 0.606517 0.456031 0.084 Uiso 1 1 calc R U . . .
H09E H -0.233466 0.665592 0.474272 0.084 Uiso 1 1 calc R U . . .
H09F H -0.232314 0.662615 0.425327 0.084 Uiso 1 1 calc R U . . .
C01B C -0.1415(3) 0.7448(3) 0.35993(16) 0.0564(16) Uani 1 1 d . . . . .
H01N H -0.148520 0.776307 0.336977 0.085 Uiso 1 1 calc R U . . .
H01O H -0.180446 0.716847 0.361958 0.085 Uiso 1 1 calc R U . . .
H01P H -0.096401 0.724270 0.354767 0.085 Uiso 1 1 calc R U . . .
C01C C -0.1572(3) 0.8822(2) 0.37725(15) 0.0450(13) Uani 1 1 d . . . . .
H01Q H -0.153696 0.872629 0.348664 0.068 Uiso 1 1 calc R U . . .
H01R H -0.121005 0.911004 0.380356 0.068 Uiso 1 1 calc R U . . .
H01S H -0.204322 0.898803 0.383431 0.068 Uiso 1 1 calc R U . . .
C01D C -0.1469(3) 0.8804(2) 0.47173(15) 0.0424(13) Uani 1 1 d . . . . .
H01T H -0.155218 0.915949 0.451122 0.051 Uiso 1 1 calc R U . . .
C01E C -0.0779(3) 0.8878(2) 0.49056(17) 0.0498(14) Uani 1 1 d . . . . .
H01U H -0.080358 0.923492 0.504305 0.075 Uiso 1 1 calc R U . . .
H01V H -0.039508 0.891263 0.468689 0.075 Uiso 1 1 calc R U . . .
H01W H -0.068876 0.853466 0.511015 0.075 Uiso 1 1 calc R U . . .
C01F C -0.2084(3) 0.8754(3) 0.50394(19) 0.0612(18) Uani 1 1 d . . . . .
H01$ H -0.251916 0.868177 0.490732 0.092 Uiso 1 1 calc R U . . .
H01: H -0.213774 0.912234 0.516315 0.092 Uiso 1 1 calc R U . . .
H01 H -0.199417 0.842712 0.525679 0.092 Uiso 1 1 calc R U . . .
F1 F 0.2511(3) 0.29717(14) 0.23561(11) 0.1000(15) Uani 1 1 d . . . . .
F2 F 0.3182(2) 0.20087(19) 0.21896(14) 0.1043(15) Uani 1 1 d . . . . .
C02B C 0.2303(4) 0.2448(2) 0.25697(17) 0.0549(17) Uani 1 1 d . . . . .
C02C C 0.1744(3) 0.2415(3) 0.2855(2) 0.0623(18) Uani 1 1 d . . . . .
H02G H 0.149272 0.275977 0.291891 0.075 Uiso 1 1 calc R U . . .
C02D C 0.1552(3) 0.1855(3) 0.30530(19) 0.0613(17) Uani 1 1 d . . . . .
H02H H 0.117044 0.181771 0.325944 0.074 Uiso 1 1 calc R U . . .
C02E C 0.1906(3) 0.1364(3) 0.29524(17) 0.0496(14) Uani 1 1 d . . . . .
H02I H 0.176408 0.098539 0.308305 0.060 Uiso 1 1 calc R U . . .
C02F C 0.2456(3) 0.1415(2) 0.26681(18) 0.0498(14) Uani 1 1 d . . . . .
H02J H 0.270510 0.107364 0.259701 0.060 Uiso 1 1 calc R U . . .
C02G C 0.2654(3) 0.1953(3) 0.24841(17) 0.0525(15) Uani 1 1 d . . . . .
F3 F -0.0503(2) 1.02529(16) 0.44593(11) 0.0818(12) Uani 1 1 d . . . . .
F4 F -0.1685(2) 1.02703(16) 0.40597(10) 0.0886(13) Uani 1 1 d . . . . .
C03B C -0.1118(3) 1.0398(2) 0.46569(16) 0.0421(13) Uani 1 1 d . . . . .
C03C C -0.1136(3) 1.0520(2) 0.50543(15) 0.0441(13) Uani 1 1 d . . . . .
H03G H -0.071241 1.051334 0.519730 0.053 Uiso 1 1 calc R U . . .
C03D C -0.1777(3) 1.0652(2) 0.52465(16) 0.0463(14) Uani 1 1 d . . . . .
H03H H -0.179564 1.073903 0.552480 0.056 Uiso 1 1 calc R U . . .
C03E C -0.2382(3) 1.0660(3) 0.50469(18) 0.0576(16) Uani 1 1 d . . . . .
H03I H -0.281955 1.075703 0.518403 0.069 Uiso 1 1 calc R U . . .
C03F C -0.2366(3) 1.0528(3) 0.46446(19) 0.0591(16) Uani 1 1 d . . . . .
H03J H -0.279033 1.052799 0.450298 0.071 Uiso 1 1 calc R U . . .
C03G C -0.1724(4) 1.0397(2) 0.44536(15) 0.0481(15) Uani 1 1 d . . . . .
F5 F 0.8616(8) -0.1366(7) 0.2195(6) 0.431(11) Uani 1 1 d . . . . .
F6 F 0.9303(10) -0.2177(9) 0.2469(4) 0.433(11) Uani 1 1 d . . . . .
C04B C 0.8894(5) -0.1644(5) 0.1885(5) 0.176(6) Uani 1 1 d G . . . .
C04C C 0.8887(5) -0.1516(4) 0.1456(5) 0.159(6) Uani 1 1 d G . . . .
H04C H 0.861433 -0.119005 0.133638 0.191 Uiso 1 1 calc R U . . .
C04D C 0.9277(7) -0.1864(7) 0.1201(3) 0.181(7) Uani 1 1 d G . . . .
H04D H 0.927148 -0.177602 0.090695 0.217 Uiso 1 1 calc R U . . .
C04E C 0.9675(6) -0.2340(6) 0.1375(5) 0.194(8) Uani 1 1 d G . . . .
H04E H 0.994191 -0.257820 0.120071 0.233 Uiso 1 1 calc R U . . .
C04F C 0.9683(5) -0.2469(4) 0.1805(5) 0.209(8) Uani 1 1 d G . . . .
H04F H 0.995520 -0.279441 0.192390 0.251 Uiso 1 1 calc R U . . .
C04G C 0.9293(6) -0.2121(6) 0.2060(2) 0.194(7) Uani 1 1 d G . . . .
F7 F 0.6885(4) 0.5263(3) 0.3710(4) 0.137(4) Uani 0.759(12) 1 d D U P A 1
F8 F 0.6878(3) 0.4805(4) 0.2999(2) 0.104(3) Uani 0.759(12) 1 d D U P A 1
C05B C 0.6821(8) 0.4682(5) 0.3737(5) 0.074(3) Uani 0.759(12) 1 d D U P A 1
C05C C 0.6747(12) 0.4313(7) 0.4104(4) 0.080(3) Uani 0.759(12) 1 d D U P A 1
H05C H 0.674100 0.446591 0.436228 0.097 Uiso 0.759(12) 1 calc R U P A 1
C05D C 0.6681(8) 0.3717(6) 0.4094(3) 0.075(3) Uani 0.759(12) 1 d D U P A 1
H05D H 0.662134 0.345554 0.434572 0.090 Uiso 0.759(12) 1 calc R U P A 1
C05E C 0.6702(6) 0.3504(4) 0.3719(4) 0.065(3) Uani 0.759(12) 1 d D U P A 1
H05E H 0.666570 0.309308 0.370976 0.078 Uiso 0.759(12) 1 calc R U P A 1
C05F C 0.6776(6) 0.3887(6) 0.3353(3) 0.053(2) Uani 0.759(12) 1 d D U P A 1
H05F H 0.678200 0.373813 0.309337 0.064 Uiso 0.759(12) 1 calc R U P A 1
C05G C 0.6837(8) 0.4457(5) 0.3363(4) 0.061(2) Uani 0.759(12) 1 d D U P A 1
F7' F 0.6978(11) 0.5159(9) 0.4056(8) 0.098(7) Uani 0.241(12) 1 d D U P A 2
F8' F 0.6998(12) 0.5215(13) 0.3235(9) 0.131(9) Uani 0.241(12) 1 d D U P A 2
C05H C 0.691(3) 0.4650(11) 0.3915(9) 0.065(6) Uani 0.241(12) 1 d D U P A 2
C05I C 0.679(4) 0.4108(16) 0.4138(8) 0.066(7) Uani 0.241(12) 1 d D U P A 2
H05I H 0.676507 0.406280 0.443362 0.079 Uiso 0.241(12) 1 calc R U P A 2
C05J C 0.670(3) 0.3626(13) 0.3931(13) 0.071(7) Uani 0.241(12) 1 d D U P A 2
H05J H 0.665379 0.324350 0.408246 0.085 Uiso 0.241(12) 1 calc R U P A 2
C05K C 0.669(3) 0.3700(17) 0.3507(14) 0.073(7) Uani 0.241(12) 1 d D U P A 2
H05K H 0.666177 0.337114 0.335914 0.088 Uiso 0.241(12) 1 calc R U P A 2
C05L C 0.672(3) 0.4265(19) 0.3300(9) 0.076(7) Uani 0.241(12) 1 d D U P A 2
H05L H 0.662811 0.433032 0.301403 0.091 Uiso 0.241(12) 1 calc R U P A 2
C05M C 0.687(2) 0.4717(13) 0.3489(8) 0.073(6) Uani 0.241(12) 1 d D U P A 2
F9 F 0.0356(6) 0.5142(5) 0.2686(3) 0.147(5) Uani 0.574(10) 1 d D U P B 1
F10 F -0.0420(9) 0.4984(6) 0.2069(5) 0.217(7) Uani 0.574(10) 1 d D U P B 1
C06B C 0.0515(8) 0.5418(7) 0.2304(4) 0.078(4) Uani 0.574(10) 1 d D U P B 1
C06C C 0.1072(10) 0.5820(8) 0.2252(4) 0.061(4) Uani 0.574(10) 1 d D U P B 1
H06C H 0.134275 0.588134 0.247788 0.074 Uiso 0.574(10) 1 calc R U P B 1
C06D C 0.1214(10) 0.6125(8) 0.1858(4) 0.058(4) Uani 0.574(10) 1 d D U P B 1
H06D H 0.155888 0.642606 0.181118 0.069 Uiso 0.574(10) 1 calc R U P B 1
C06E C 0.0845(11) 0.5981(9) 0.1543(5) 0.070(5) Uani 0.574(10) 1 d D U P B 1
H06E H 0.093014 0.620862 0.127882 0.084 Uiso 0.574(10) 1 calc R U P B 1
C06F C 0.0389(10) 0.5564(8) 0.1567(6) 0.097(5) Uani 0.574(10) 1 d D U P B 1
H06F H 0.024236 0.540987 0.132916 0.116 Uiso 0.574(10) 1 calc R U P B 1
C06G C 0.0114(10) 0.5349(8) 0.1992(6) 0.116(5) Uani 0.574(10) 1 d D U P B 1
F9' F 0.0402(7) 0.4686(6) 0.2408(4) 0.123(6) Uani 0.426(10) 1 d D U P B 2
F10' F -0.0044(7) 0.4794(5) 0.1679(5) 0.127(5) Uani 0.426(10) 1 d D U P B 2
C06H C 0.0570(9) 0.5172(7) 0.2151(5) 0.066(4) Uani 0.426(10) 1 d D U P B 2
C06I C 0.0972(17) 0.5598(12) 0.2279(8) 0.081(5) Uani 0.426(10) 1 d D U P B 2
H06I H 0.115374 0.556116 0.254696 0.098 Uiso 0.426(10) 1 calc R U P B 2
C06J C 0.1090(16) 0.6090(12) 0.1982(9) 0.081(7) Uani 0.426(10) 1 d D U P B 2
H06J H 0.137653 0.639905 0.204409 0.097 Uiso 0.426(10) 1 calc R U P B 2
C06K C 0.0802(19) 0.6137(12) 0.1603(8) 0.086(7) Uani 0.426(10) 1 d D U P B 2
H06K H 0.097751 0.642862 0.138805 0.103 Uiso 0.426(10) 1 calc R U P B 2
C06L C 0.0290(17) 0.5794(11) 0.1526(8) 0.113(7) Uani 0.426(10) 1 d D U P B 2
H06L H -0.006959 0.590827 0.133940 0.135 Uiso 0.426(10) 1 calc R U P B 2
C06M C 0.0356(10) 0.5214(7) 0.1768(7) 0.075(4) Uani 0.426(10) 1 d D U P B 2
F11 F -0.1205(17) 0.5791(7) 0.3378(8) 0.209(10) Uani 0.413(10) 1 d D U P C 1
F12 F -0.1161(6) 0.5418(5) 0.4122(5) 0.124(5) Uani 0.413(10) 1 d D U P C 1
C07B C -0.1174(12) 0.5228(5) 0.3613(4) 0.126(5) Uani 0.413(10) 1 d DG U P C 1
C07C C -0.1247(12) 0.4965(7) 0.3257(4) 0.107(5) Uani 0.413(10) 1 d DG U P C 1
H07C H -0.121322 0.519664 0.299154 0.128 Uiso 0.413(10) 1 calc R U P C 1
C07D C -0.1371(12) 0.4364(7) 0.3288(5) 0.102(5) Uani 0.413(10) 1 d DG U P C 1
H07D H -0.142175 0.418504 0.304433 0.123 Uiso 0.413(10) 1 calc R U P C 1
C07E C -0.1421(13) 0.4026(5) 0.3676(6) 0.099(7) Uani 0.413(10) 1 d DG U P C 1
H07E H -0.150609 0.361512 0.369750 0.119 Uiso 0.413(10) 1 calc R U P C 1
C07F C -0.1348(11) 0.4288(5) 0.4033(5) 0.100(5) Uani 0.413(10) 1 d DG U P C 1
H07F H -0.138191 0.405682 0.429790 0.120 Uiso 0.413(10) 1 calc R U P C 1
C07G C -0.1224(10) 0.4889(5) 0.4001(4) 0.083(4) Uani 0.413(10) 1 d DG U P C 1
F11' F -0.1078(8) 0.5734(5) 0.3637(5) 0.157(5) Uani 0.587(10) 1 d D U P C 2
F12' F -0.1258(7) 0.4770(8) 0.4257(3) 0.197(6) Uani 0.587(10) 1 d D U P C 2
C07H C -0.1183(6) 0.5139(4) 0.3596(3) 0.083(3) Uani 0.587(10) 1 d DG U P C 2
C07I C -0.1176(8) 0.5143(4) 0.3168(3) 0.121(5) Uani 0.587(10) 1 d DG U P C 2
H07I H -0.110098 0.550126 0.298804 0.146 Uiso 0.587(10) 1 calc R U P C 2
C07J C -0.1279(7) 0.4624(5) 0.3003(2) 0.091(4) Uani 0.587(10) 1 d DG U P C 2
H07J H -0.127471 0.462654 0.271022 0.109 Uiso 0.587(10) 1 calc R U P C 2
C07K C -0.1390(8) 0.4100(4) 0.3266(3) 0.076(3) Uani 0.587(10) 1 d DG U P C 2
H07K H -0.146016 0.374475 0.315321 0.091 Uiso 0.587(10) 1 calc R U P C 2
C07L C -0.1397(8) 0.4096(4) 0.3694(3) 0.096(5) Uani 0.587(10) 1 d DG U P C 2
H07L H -0.147189 0.373766 0.387401 0.116 Uiso 0.587(10) 1 calc R U P C 2
C07M C -0.1293(6) 0.4615(5) 0.3859(2) 0.089(3) Uani 0.587(10) 1 d DG U P C 2
F13 F -0.0860(7) 0.6882(7) 0.2549(4) 0.350 Uiso 1 1 d D U . . .
F14 F -0.214800 0.675000 0.294800 0.350 Uiso 1 1 d D U . . .
C08B C -0.1410(13) 0.6388(7) 0.2524(6) 0.359 Uiso 1 1 d DG U . . .
C08C C -0.1131(7) 0.6129(8) 0.2184(7) 0.358(13) Uiso 1 1 d G . . . .
H08G H -0.064240 0.617043 0.209822 0.430 Uiso 1 1 calc R U . . .
C08D C -0.1565(12) 0.5808(7) 0.1971(4) 0.303 Uiso 1 1 d G U . . .
H08H H -0.137416 0.563143 0.173827 0.363 Uiso 1 1 calc R U . . .
C08E C -0.2280(11) 0.5747(7) 0.2097(5) 0.58(3) Uiso 1 1 d G . . . .
H08I H -0.257668 0.552856 0.195039 0.695 Uiso 1 1 calc R U . . .
C08F C -0.2559(7) 0.6006(8) 0.2436(6) 0.366(13) Uiso 1 1 d G . . . .
H08J H -0.304745 0.596472 0.252245 0.439 Uiso 1 1 calc R U . . .
C08G C -0.2125(14) 0.6327(6) 0.2650(4) 0.350(12) Uiso 1 1 d DG . . . .
F15 F 0.4374(7) 0.3526(5) -0.1503(4) 0.309(5) Uiso 1 1 d D . . . .
F16 F 0.3455(7) 0.3887(6) -0.1067(4) 0.320(6) Uiso 1 1 d D . . . .
C09B C 0.3655(8) 0.3485(7) -0.1543(6) 0.355(13) Uiso 1 1 d DG . . . .
C09C C 0.3699(9) 0.3108(9) -0.1846(5) 0.330(11) Uiso 1 1 d G . . . .
H09G H 0.413608 0.305731 -0.199979 0.396 Uiso 1 1 calc R U . . .
C09D C 0.3104(15) 0.2804(7) -0.1923(4) 0.417(16) Uiso 1 1 d G . . . .
H09H H 0.313466 0.254551 -0.213024 0.500 Uiso 1 1 calc R U . . .
C09E C 0.2465(10) 0.2877(7) -0.1698(7) 0.50(2) Uiso 1 1 d G . . . .
H09I H 0.205859 0.266920 -0.175076 0.602 Uiso 1 1 calc R U . . .
C09F C 0.2421(7) 0.3254(8) -0.1395(5) 0.345(12) Uiso 1 1 d G . . . .
H09J H 0.198395 0.330467 -0.124082 0.414 Uiso 1 1 calc R U . . .
C09G C 0.3016(11) 0.3558(6) -0.1317(4) 0.250(8) Uiso 1 1 d DG . . . .


_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 S6 2.4156(11) . ?
Ge1 S2 2.4161(11) . ?
Ge1 S9 2.4174(11) . ?
Ge1 S5 2.4263(11) . ?
Ge1 S3 2.4286(11) . ?
Ge1 S8 2.4310(11) . ?
Ge1A S6A 2.3887(10) . ?
Ge1A S3A 2.4102(10) . ?
Ge1A S8A 2.4306(11) . ?
Ge1A S9A 2.4331(11) . ?
Ge1A S2A 2.4375(11) . ?
Ge1A S5A 2.4381(11) . ?
S1 C1 1.681(4) . ?
S2 C2 1.719(4) . ?
S3 C3 1.721(4) . ?
S4 C28 1.686(4) . ?
S5 C29 1.723(4) . ?
S6 C30 1.716(4) . ?
S7 C55 1.686(4) . ?
S8 C56 1.731(4) . ?
S9 C57 1.714(4) . ?
S4A C28A 1.680(4) . ?
S6A C30A 1.712(4) . ?
S5A C29A 1.726(4) . ?
S7A C55A 1.682(4) . ?
S9A C57A 1.714(4) . ?
S8A C56A 1.723(4) . ?
S1A C1A 1.684(4) . ?
S3A C3A 1.724(4) . ?
S2A C2A 1.718(4) . ?
N1 C1 1.360(5) . ?
N1 C2 1.409(5) . ?
N1 C16 1.441(5) . ?
N2 C1 1.368(5) . ?
N2 C3 1.404(5) . ?
N2 C4 1.447(5) . ?
N3 C28 1.366(5) . ?
N3 C29 1.403(5) . ?
N3 C43 1.439(5) . ?
N4 C28 1.360(5) . ?
N4 C30 1.403(5) . ?
N4 C31 1.431(5) . ?
N5 C55 1.350(5) . ?
N5 C56 1.408(5) . ?
N5 C70 1.438(5) . ?
N6 C55 1.368(5) . ?
N6 C57 1.401(5) . ?
N6 C58 1.431(5) . ?
N4A C28A 1.365(5) . ?
N4A C30A 1.394(5) . ?
N4A C16A 1.434(5) . ?
N3A C28A 1.368(5) . ?
N3A C29A 1.405(5) . ?
N3A C4A 1.436(5) . ?
N6A C55A 1.363(5) . ?
N6A C57A 1.406(5) . ?
N6A C43A 1.440(5) . ?
N5A C55A 1.367(5) . ?
N5A C31A 1.431(5) . ?
N5A C56A 1.410(5) . ?
N2A C1A 1.362(5) . ?
N2A C3A 1.400(5) . ?
N2A C70A 1.441(5) . ?
N1A C1A 1.358(5) . ?
N1A C2A 1.406(5) . ?
N1A C58A 1.440(5) . ?
C2 C3 1.352(5) . ?
C4 C5 1.388(6) . ?
C4 C9 1.402(6) . ?
C5 C6 1.405(6) . ?
C5 C13 1.507(6) . ?
C6 C7 1.365(7) . ?
C7 C8 1.378(7) . ?
C8 C9 1.403(6) . ?
C9 C10 1.509(6) . ?
C10 C12 1.529(7) . ?
C10 C11 1.513(6) . ?
C13 C14 1.533(6) . ?
C13 C15 1.528(7) . ?
C16 C17 1.386(6) . ?
C16 C21 1.401(6) . ?
C17 C18 1.393(6) . ?
C17 C25 1.514(6) . ?
C18 C19 1.375(6) . ?
C19 C20 1.371(6) . ?
C20 C21 1.391(6) . ?
C21 C22 1.511(6) . ?
C22 C23 1.509(6) . ?
C22 C24 1.514(7) . ?
C25 C26 1.520(6) . ?
C25 C27 1.519(7) . ?
C29 C30 1.353(5) . ?
C31 C36 1.392(6) . ?
C31 C32 1.405(6) . ?
C32 C33 1.387(6) . ?
C32 C40 1.513(6) . ?
C33 C34 1.373(7) . ?
C34 C35 1.371(7) . ?
C35 C36 1.394(6) . ?
C36 C37 1.521(6) . ?
C37 C39 1.518(6) . ?
C37 C38 1.520(6) . ?
C40 C41 1.520(6) . ?
C40 C42 1.524(6) . ?
C43 C44 1.396(6) . ?
C43 C48 1.391(6) . ?
C44 C45 1.393(6) . ?
C44 C52 1.519(6) . ?
C45 C46 1.371(6) . ?
C46 C47 1.373(6) . ?
C47 C48 1.392(6) . ?
C48 C49 1.518(6) . ?
C49 C50 1.518(6) . ?
C49 C51 1.521(7) . ?
C52 C53 1.527(7) . ?
C52 C54 1.530(6) . ?
C56 C57 1.349(5) . ?
C58 C63 1.398(6) . ?
C58 C59 1.402(6) . ?
C59 C60 1.402(6) . ?
C59 C67 1.500(6) . ?
C60 C61 1.371(7) . ?
C61 C62 1.383(8) . ?
C62 C63 1.397(7) . ?
C63 C64 1.511(7) . ?
C64 C66 1.520(7) . ?
C64 C65 1.533(7) . ?
C67 C69 1.513(7) . ?
C67 C68 1.517(7) . ?
C70 C75 1.394(6) . ?
C70 C71 1.389(5) . ?
C71 C72 1.395(6) . ?
C71 C79 1.523(6) . ?
C72 C73 1.379(6) . ?
C73 C74 1.372(6) . ?
C74 C75 1.387(6) . ?
C75 C76 1.526(6) . ?
C76 C78 1.520(7) . ?
C76 C77 1.515(8) . ?
C79 C81 1.536(6) . ?
C79 C80 1.517(6) . ?
C30A C29A 1.353(5) . ?
C4A C5A 1.392(6) . ?
C4A C9A 1.392(6) . ?
C5A C6A 1.394(6) . ?
C5A C13A 1.516(6) . ?
C6A C7A 1.368(7) . ?
C7A C8A 1.371(7) . ?
C8A C9A 1.384(6) . ?
C9A C10A 1.520(7) . ?
C10A C11A 1.518(7) . ?
C10A C12A 1.517(7) . ?
C13A C15A 1.498(7) . ?
C13A C14A 1.522(7) . ?
C16A C21A 1.396(6) . ?
C16A C17A 1.397(6) . ?
C17A C18A 1.389(6) . ?
C17A C25A 1.516(6) . ?
C18A C19A 1.383(6) . ?
C19A C20A 1.375(7) . ?
C20A C21A 1.395(6) . ?
C21A C22A 1.509(6) . ?
C22A C23A 1.514(7) . ?
C22A C24A 1.524(8) . ?
C25A C27A 1.523(7) . ?
C25A C26A 1.521(6) . ?
C57A C56A 1.350(5) . ?
C31A C36A 1.394(6) . ?
C31A C32A 1.391(6) . ?
C32A C33A 1.400(6) . ?
C32A C40A 1.515(6) . ?
C33A C34A 1.375(7) . ?
C34A C35A 1.367(7) . ?
C35A C36A 1.402(6) . ?
C36A C37A 1.512(6) . ?
C37A C39A 1.521(7) . ?
C37A C38A 1.513(7) . ?
C40A C41A 1.517(6) . ?
C40A C42A 1.541(6) . ?
C43A C48A 1.392(6) . ?
C43A C44A 1.397(6) . ?
C44A C45A 1.404(6) . ?
C44A C52A 1.507(7) . ?
C45A C46A 1.373(7) . ?
C46A C47A 1.367(7) . ?
C47A C48A 1.403(6) . ?
C48A C49A 1.514(6) . ?
C49A C50A 1.515(6) . ?
C49A C51A 1.516(7) . ?
C52A C53A 1.508(7) . ?
C52A C54A 1.537(7) . ?
C3A C2A 1.345(5) . ?
C58A C63A 1.395(6) . ?
C58A C59A 1.390(6) . ?
C59A C60A 1.384(6) . ?
C59A C67A 1.523(6) . ?
C60A C61A 1.383(6) . ?
C61A C62A 1.377(6) . ?
C62A C63A 1.393(6) . ?
C63A C64A 1.514(6) . ?
C64A C65A 1.523(6) . ?
C64A C66A 1.524(7) . ?
C67A C68A 1.530(6) . ?
C67A C69A 1.516(7) . ?
C70A C75A 1.393(6) . ?
C70A C71A 1.394(6) . ?
C71A C72A 1.396(6) . ?
C71A C79A 1.519(7) . ?
C72A C73A 1.377(7) . ?
C73A C74A 1.358(8) . ?
C74A C75A 1.400(7) . ?
C75A C76A 1.505(7) . ?
C76A C77A 1.522(7) . ?
C76A C78A 1.513(7) . ?
C79A C81A 1.511(7) . ?
C79A C80A 1.536(6) . ?
N7 C82 1.329(5) . ?
N7 C83 1.385(5) . ?
N7 C90 1.489(5) . ?
N8 C82 1.327(5) . ?
N8 C84 1.384(5) . ?
N8 C85 1.492(5) . ?
C82 H82 0.958(18) . ?
C83 C84 1.354(6) . ?
C83 C89 1.491(6) . ?
C84 C88 1.485(6) . ?
C85 C87 1.512(6) . ?
C85 C86 1.511(6) . ?
C90 C91 1.495(7) . ?
C90 C92 1.506(7) . ?
N9 C93 1.330(6) . ?
N9 C94 1.379(5) . ?
N9 C01 1.494(6) . ?
N10 C93 1.327(6) . ?
N10 C95 1.382(5) . ?
N10 C96 1.484(5) . ?
C93 H93 0.950(19) . ?
C94 C95 1.352(6) . ?
C94 C00 1.482(6) . ?
C95 C99 1.474(6) . ?
C96 C97 1.509(6) . ?
C96 C98 1.505(6) . ?
C01 C03 1.481(8) . ?
C01 C02 1.508(8) . ?
N11 C04 1.322(6) . ?
N11 C05 1.381(6) . ?
N11 C012 1.480(7) . ?
N12 C04 1.326(6) . ?
N12 C06 1.371(6) . ?
N12 C07 1.491(6) . ?
C04 H04 0.955(19) . ?
C05 C06 1.361(7) . ?
C05 C011 1.479(7) . ?
C06 C010 1.496(7) . ?
C07 C08 1.500(7) . ?
C07 C09 1.499(7) . ?
C012 C013 1.489(11) . ?
C012 C014 1.536(11) . ?
N7A C82A 1.324(5) . ?
N7A C83A 1.383(5) . ?
N7A C90A 1.489(5) . ?
N8A C82A 1.331(5) . ?
N8A C84A 1.384(5) . ?
N8A C85A 1.488(5) . ?
C82A H82A 0.967(18) . ?
C83A C84A 1.355(6) . ?
C83A C89A 1.496(6) . ?
C84A C88A 1.484(6) . ?
C85A C87A 1.506(6) . ?
C85A C86A 1.519(7) . ?
C90A C92A 1.489(7) . ?
C90A C91A 1.509(7) . ?
N9A C93A 1.331(6) . ?
N9A C94A 1.394(5) . ?
N9A C01A 1.475(5) . ?
N10A C93A 1.333(6) . ?
N10A C95A 1.371(6) . ?
N10A C96A 1.495(6) . ?
C93A H93A 0.973(19) . ?
C94A C95A 1.352(6) . ?
C94A C0A 1.478(6) . ?
C95A C99A 1.490(6) . ?
C96A C98A 1.482(8) . ?
C96A C97A 1.479(8) . ?
C01A C03A 1.512(6) . ?
C01A C02A 1.511(6) . ?
N11A C04A 1.330(6) . ?
N11A C05A 1.388(6) . ?
N11A C01D 1.490(6) . ?
N12A C04A 1.328(6) . ?
N12A C06A 1.390(6) . ?
N12A C07A 1.475(6) . ?
C04A H04A 0.966(19) . ?
C05A C06A 1.344(7) . ?
C05A C01C 1.494(7) . ?
C06A C01B 1.494(7) . ?
C07A C08A 1.501(7) . ?
C07A C09A 1.521(7) . ?
C01D C01F 1.509(7) . ?
C01D C01E 1.497(7) . ?
F1 C02B 1.358(6) . ?
F2 C02G 1.334(6) . ?
C02B C02C 1.357(9) . ?
C02B C02G 1.350(8) . ?
C02C C02D 1.402(9) . ?
C02D C02E 1.360(8) . ?
C02E C02F 1.342(8) . ?
C02F C02G 1.345(7) . ?
F3 C03B 1.348(6) . ?
F4 C03G 1.347(5) . ?
C03B C03G 1.359(8) . ?
C03B C03C 1.355(7) . ?
C03C C03D 1.373(7) . ?
C03D C03E 1.349(8) . ?
C03E C03F 1.379(8) . ?
C03F C03G 1.372(8) . ?
F5 C04B 1.334(14) . ?
F6 C04G 1.322(13) . ?
C04B C04C 1.3900 . ?
C04B C04G 1.3900 . ?
C04C C04D 1.3900 . ?
C04D C04E 1.3900 . ?
C04E C04F 1.3900 . ?
C04F C04G 1.3900 . ?
F7 C05B 1.331(10) . ?
F8 C05G 1.336(11) . ?
C05B C05C 1.370(15) . ?
C05B C05G 1.380(14) . ?
C05C C05D 1.377(14) . ?
C05D C05E 1.370(13) . ?
C05E C05F 1.382(13) . ?
C05F C05G 1.317(15) . ?
F7' C05H 1.318(17) . ?
F8' C05M 1.335(18) . ?
C05H C05I 1.37(2) . ?
C05H C05M 1.38(2) . ?
C05I C05J 1.39(2) . ?
C05J C05K 1.37(2) . ?
C05K C05L 1.38(2) . ?
C05L C05M 1.31(2) . ?
F9 C06B 1.337(12) . ?
F10 C06G 1.316(14) . ?
C06B C06C 1.401(16) . ?
C06B C06G 1.331(17) . ?
C06C C06D 1.388(14) . ?
C06D C06E 1.356(13) . ?
C06E C06F 1.293(16) . ?
C06F C06G 1.47(2) . ?
F9' C06H 1.332(13) . ?
F10' C06M 1.311(15) . ?
C06H C06M 1.324(19) . ?
C06H C06I 1.373(19) . ?
C06I C06J 1.397(18) . ?
C06J C06K 1.369(17) . ?
C06K C06L 1.316(17) . ?
C06L C06M 1.46(2) . ?
F11 C07B 1.413(14) . ?
F12 C07G 1.330(12) . ?
C07B C07C 1.3900 . ?
C07B C07G 1.3900 . ?
C07C C07D 1.3900 . ?
C07D C07E 1.3900 . ?
C07E C07F 1.3900 . ?
C07F C07G 1.3900 . ?
F11' C07H 1.406(10) . ?
F11' C07M 2.602(15) . ?
F12' C07M 1.389(10) . ?
C07H C07I 1.3900 . ?
C07H C07M 1.3900 . ?
C07I C07J 1.3900 . ?
C07J C07K 1.3900 . ?
C07K C07L 1.3900 . ?
C07L C07M 1.3900 . ?
F13 C08B 1.568(14) . ?
F14 C08G 1.455(13) . ?
C08B C08C 1.3900 . ?
C08B C08G 1.3900 . ?
C08C C08D 1.3900 . ?
C08D C08E 1.3900 . ?
C08E C08F 1.3900 . ?
C08F C08G 1.3900 . ?
F15 C09B 1.380(13) . ?
F16 C09G 1.482(14) . ?
C09B C09C 1.3900 . ?
C09B C09G 1.3900 . ?
C09C C09D 1.3900 . ?
C09D C09E 1.3900 . ?
C09E C09F 1.3900 . ?
C09F C09G 1.3900 . ?

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
S6 Ge1 S2 88.30(4) . . ?
S6 Ge1 S9 87.37(4) . . ?
S2 Ge1 S9 87.20(4) . . ?
S6 Ge1 S5 88.51(4) . . ?
S2 Ge1 S5 94.63(4) . . ?
S9 Ge1 S5 175.44(4) . . ?
S6 Ge1 S3 176.49(4) . . ?
S2 Ge1 S3 89.07(4) . . ?
S9 Ge1 S3 94.83(4) . . ?
S5 Ge1 S3 89.39(4) . . ?
S6 Ge1 S8 95.57(4) . . ?
S2 Ge1 S8 173.99(4) . . ?
S9 Ge1 S8 88.39(4) . . ?
S5 Ge1 S8 90.06(4) . . ?
S3 Ge1 S8 87.23(4) . . ?
S6A Ge1A S3A 175.26(4) . . ?
S6A Ge1A S8A 96.94(4) . . ?
S3A Ge1A S8A 87.54(4) . . ?
S6A Ge1A S9A 86.91(4) . . ?
S3A Ge1A S9A 94.90(4) . . ?
S8A Ge1A S9A 87.21(4) . . ?
S6A Ge1A S2A 87.67(4) . . ?
S3A Ge1A S2A 88.03(3) . . ?
S8A Ge1A S2A 172.82(4) . . ?
S9A Ge1A S2A 87.55(4) . . ?
S6A Ge1A S5A 88.86(4) . . ?
S3A Ge1A S5A 89.62(4) . . ?
S8A Ge1A S5A 89.49(4) . . ?
S9A Ge1A S5A 174.28(4) . . ?
S2A Ge1A S5A 96.12(4) . . ?
C2 S2 Ge1 94.07(13) . . ?
C3 S3 Ge1 93.74(13) . . ?
C29 S5 Ge1 93.70(13) . . ?
C30 S6 Ge1 94.44(13) . . ?
C56 S8 Ge1 92.46(13) . . ?
C57 S9 Ge1 93.45(14) . . ?
C30A S6A Ge1A 94.95(13) . . ?
C29A S5A Ge1A 93.74(13) . . ?
C57A S9A Ge1A 92.91(13) . . ?
C56A S8A Ge1A 92.44(13) . . ?
C3A S3A Ge1A 93.87(13) . . ?
C2A S2A Ge1A 94.55(13) . . ?
C1 N1 C2 110.7(3) . . ?
C1 N1 C16 125.8(3) . . ?
C2 N1 C16 123.4(3) . . ?
C1 N2 C3 110.2(3) . . ?
C1 N2 C4 123.7(3) . . ?
C3 N2 C4 126.0(3) . . ?
C28 N3 C29 110.1(3) . . ?
C28 N3 C43 123.4(3) . . ?
C29 N3 C43 126.3(3) . . ?
C28 N4 C30 110.4(3) . . ?
C28 N4 C31 124.3(3) . . ?
C30 N4 C31 125.0(3) . . ?
C55 N5 C56 110.4(3) . . ?
C55 N5 C70 124.3(3) . . ?
C56 N5 C70 125.2(3) . . ?
C55 N6 C57 110.2(3) . . ?
C55 N6 C58 126.5(3) . . ?
C57 N6 C58 122.8(3) . . ?
C28A N4A C30A 110.6(3) . . ?
C28A N4A C16A 127.4(3) . . ?
C30A N4A C16A 121.9(3) . . ?
C28A N3A C29A 110.5(3) . . ?
C28A N3A C4A 124.0(3) . . ?
C29A N3A C4A 125.5(3) . . ?
C55A N6A C57A 110.0(3) . . ?
C55A N6A C43A 124.5(3) . . ?
C57A N6A C43A 123.3(3) . . ?
C55A N5A C31A 125.3(3) . . ?
C55A N5A C56A 109.6(3) . . ?
C31A N5A C56A 124.6(3) . . ?
C1A N2A C3A 110.1(3) . . ?
C1A N2A C70A 124.6(3) . . ?
C3A N2A C70A 125.2(3) . . ?
C1A N1A C2A 110.5(3) . . ?
C1A N1A C58A 125.1(3) . . ?
C2A N1A C58A 124.3(3) . . ?
N2 C1 N1 105.3(3) . . ?
N2 C1 S1 128.4(3) . . ?
N1 C1 S1 126.4(3) . . ?
C3 C2 N1 106.5(3) . . ?
C3 C2 S2 127.2(3) . . ?
N1 C2 S2 125.3(3) . . ?
C2 C3 N2 107.3(3) . . ?
C2 C3 S3 125.7(3) . . ?
N2 C3 S3 126.7(3) . . ?
C5 C4 C9 123.5(4) . . ?
C5 C4 N2 118.5(4) . . ?
C9 C4 N2 118.0(4) . . ?
C4 C5 C6 116.6(4) . . ?
C4 C5 C13 123.9(4) . . ?
C6 C5 C13 119.4(4) . . ?
C7 C6 C5 121.5(4) . . ?
C6 C7 C8 120.7(4) . . ?
C7 C8 C9 120.8(4) . . ?
C4 C9 C8 116.9(4) . . ?
C4 C9 C10 122.4(4) . . ?
C8 C9 C10 120.7(4) . . ?
C9 C10 C12 113.8(4) . . ?
C9 C10 C11 111.1(4) . . ?
C12 C10 C11 109.4(4) . . ?
C5 C13 C14 110.6(4) . . ?
C5 C13 C15 111.9(4) . . ?
C14 C13 C15 110.6(4) . . ?
C17 C16 C21 123.9(4) . . ?
C17 C16 N1 118.3(4) . . ?
C21 C16 N1 117.8(4) . . ?
C16 C17 C18 116.7(4) . . ?
C16 C17 C25 122.0(4) . . ?
C18 C17 C25 121.3(4) . . ?
C19 C18 C17 121.2(4) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C21 121.5(4) . . ?
C16 C21 C20 116.3(4) . . ?
C16 C21 C22 122.4(4) . . ?
C20 C21 C22 121.3(4) . . ?
C21 C22 C23 113.0(4) . . ?
C21 C22 C24 110.8(4) . . ?
C23 C22 C24 110.8(4) . . ?
C26 C25 C17 112.6(4) . . ?
C26 C25 C27 112.4(4) . . ?
C17 C25 C27 109.9(4) . . ?
N4 C28 N3 105.6(3) . . ?
N4 C28 S4 126.6(3) . . ?
N3 C28 S4 127.8(3) . . ?
C30 C29 N3 107.0(3) . . ?
C30 C29 S5 126.0(3) . . ?
N3 C29 S5 126.4(3) . . ?
C29 C30 N4 106.9(3) . . ?
C29 C30 S6 126.1(3) . . ?
N4 C30 S6 125.8(3) . . ?
C36 C31 C32 122.8(4) . . ?
C36 C31 N4 119.0(4) . . ?
C32 C31 N4 118.2(4) . . ?
C33 C32 C31 117.1(4) . . ?
C33 C32 C40 122.2(4) . . ?
C31 C32 C40 120.7(4) . . ?
C34 C33 C32 121.0(4) . . ?
C33 C34 C35 121.0(4) . . ?
C34 C35 C36 120.7(4) . . ?
C31 C36 C35 117.3(4) . . ?
C31 C36 C37 121.6(4) . . ?
C35 C36 C37 121.0(4) . . ?
C36 C37 C39 112.7(4) . . ?
C36 C37 C38 109.2(4) . . ?
C39 C37 C38 111.7(4) . . ?
C32 C40 C41 113.1(4) . . ?
C32 C40 C42 111.3(4) . . ?
C41 C40 C42 110.2(4) . . ?
C44 C43 C48 123.2(4) . . ?
C44 C43 N3 118.5(4) . . ?
C48 C43 N3 118.3(4) . . ?
C43 C44 C45 117.2(4) . . ?
C43 C44 C52 121.8(4) . . ?
C45 C44 C52 121.0(4) . . ?
C46 C45 C44 121.1(4) . . ?
C45 C46 C47 120.1(4) . . ?
C46 C47 C48 121.8(4) . . ?
C43 C48 C47 116.5(4) . . ?
C43 C48 C49 122.9(4) . . ?
C47 C48 C49 120.5(4) . . ?
C48 C49 C50 112.4(4) . . ?
C48 C49 C51 110.9(4) . . ?
C50 C49 C51 111.2(4) . . ?
C44 C52 C53 111.9(4) . . ?
C44 C52 C54 111.4(4) . . ?
C53 C52 C54 110.2(4) . . ?
N5 C55 N6 105.6(3) . . ?
N5 C55 S7 128.5(3) . . ?
N6 C55 S7 125.9(3) . . ?
C57 C56 N5 106.9(3) . . ?
C57 C56 S8 125.7(3) . . ?
N5 C56 S8 126.9(3) . . ?
C56 C57 N6 106.9(3) . . ?
C56 C57 S9 126.5(3) . . ?
N6 C57 S9 125.7(3) . . ?
C63 C58 C59 123.7(4) . . ?
C63 C58 N6 118.0(4) . . ?
C59 C58 N6 118.2(4) . . ?
C60 C59 C58 116.6(4) . . ?
C60 C59 C67 121.2(4) . . ?
C58 C59 C67 122.1(4) . . ?
C61 C60 C59 121.3(5) . . ?
C60 C61 C62 120.5(5) . . ?
C61 C62 C63 121.3(5) . . ?
C58 C63 C62 116.6(5) . . ?
C58 C63 C64 121.4(4) . . ?
C62 C63 C64 122.1(4) . . ?
C63 C64 C66 113.6(5) . . ?
C63 C64 C65 111.4(4) . . ?
C66 C64 C65 110.2(4) . . ?
C59 C67 C69 108.8(4) . . ?
C59 C67 C68 114.2(4) . . ?
C69 C67 C68 111.4(5) . . ?
C75 C70 C71 122.5(4) . . ?
C75 C70 N5 118.8(4) . . ?
C71 C70 N5 118.6(3) . . ?
C70 C71 C72 117.3(4) . . ?
C70 C71 C79 122.9(3) . . ?
C72 C71 C79 119.8(4) . . ?
C73 C72 C71 121.2(4) . . ?
C72 C73 C74 120.1(4) . . ?
C73 C74 C75 121.1(4) . . ?
C70 C75 C74 117.8(4) . . ?
C70 C75 C76 121.1(4) . . ?
C74 C75 C76 121.0(4) . . ?
C78 C76 C75 111.7(5) . . ?
C78 C76 C77 111.3(5) . . ?
C75 C76 C77 111.1(4) . . ?
C71 C79 C81 110.4(3) . . ?
C71 C79 C80 111.7(4) . . ?
C81 C79 C80 111.6(4) . . ?
N4A C28A N3A 105.0(3) . . ?
N4A C28A S4A 126.8(3) . . ?
N3A C28A S4A 128.2(3) . . ?
C29A C30A N4A 107.4(3) . . ?
C29A C30A S6A 126.9(3) . . ?
N4A C30A S6A 125.0(3) . . ?
C30A C29A N3A 106.5(3) . . ?
C30A C29A S5A 125.3(3) . . ?
N3A C29A S5A 127.7(3) . . ?
C5A C4A C9A 123.2(4) . . ?
C5A C4A N3A 118.3(4) . . ?
C9A C4A N3A 118.6(4) . . ?
C4A C5A C6A 116.8(4) . . ?
C4A C5A C13A 122.0(4) . . ?
C6A C5A C13A 121.2(4) . . ?
C7A C6A C5A 120.8(5) . . ?
C6A C7A C8A 121.1(4) . . ?
C9A C8A C7A 120.7(5) . . ?
C4A C9A C8A 117.3(4) . . ?
C4A C9A C10A 122.0(4) . . ?
C8A C9A C10A 120.8(4) . . ?
C9A C10A C11A 111.9(4) . . ?
C9A C10A C12A 111.8(5) . . ?
C11A C10A C12A 110.8(5) . . ?
C15A C13A C5A 112.7(4) . . ?
C15A C13A C14A 110.6(4) . . ?
C5A C13A C14A 112.9(4) . . ?
C21A C16A C17A 123.0(4) . . ?
C21A C16A N4A 118.2(4) . . ?
C17A C16A N4A 118.3(4) . . ?
C16A C17A C18A 117.0(4) . . ?
C16A C17A C25A 122.5(4) . . ?
C18A C17A C25A 120.5(4) . . ?
C19A C18A C17A 121.3(4) . . ?
C20A C19A C18A 120.4(4) . . ?
C19A C20A C21A 120.8(4) . . ?
C16A C21A C20A 117.4(4) . . ?
C16A C21A C22A 121.6(4) . . ?
C20A C21A C22A 120.9(4) . . ?
C21A C22A C23A 112.6(4) . . ?
C21A C22A C24A 110.5(4) . . ?
C23A C22A C24A 110.5(5) . . ?
C17A C25A C27A 110.2(4) . . ?
C17A C25A C26A 112.2(4) . . ?
C27A C25A C26A 111.5(4) . . ?
N6A C55A N5A 106.0(3) . . ?
N6A C55A S7A 127.0(3) . . ?
N5A C55A S7A 127.0(3) . . ?
C56A C57A N6A 107.1(3) . . ?
C56A C57A S9A 126.1(3) . . ?
N6A C57A S9A 125.5(3) . . ?
C57A C56A N5A 107.2(3) . . ?
C57A C56A S8A 125.2(3) . . ?
N5A C56A S8A 126.9(3) . . ?
C36A C31A C32A 122.4(4) . . ?
C36A C31A N5A 118.0(4) . . ?
C32A C31A N5A 119.6(4) . . ?
C31A C32A C33A 117.6(4) . . ?
C31A C32A C40A 122.5(4) . . ?
C33A C32A C40A 120.0(4) . . ?
C34A C33A C32A 120.9(4) . . ?
C33A C34A C35A 120.6(4) . . ?
C34A C35A C36A 120.9(4) . . ?
C31A C36A C35A 117.6(4) . . ?
C31A C36A C37A 122.8(4) . . ?
C35A C36A C37A 119.6(4) . . ?
C36A C37A C39A 110.5(4) . . ?
C36A C37A C38A 112.6(4) . . ?
C39A C37A C38A 111.5(4) . . ?
C32A C40A C41A 112.1(4) . . ?
C32A C40A C42A 110.9(4) . . ?
C41A C40A C42A 110.3(4) . . ?
C48A C43A C44A 123.6(4) . . ?
C48A C43A N6A 116.7(4) . . ?
C44A C43A N6A 119.7(4) . . ?
C43A C44A C45A 116.3(4) . . ?
C43A C44A C52A 122.7(4) . . ?
C45A C44A C52A 120.9(4) . . ?
C46A C45A C44A 121.5(5) . . ?
C47A C46A C45A 120.5(5) . . ?
C46A C47A C48A 121.3(5) . . ?
C43A C48A C47A 116.8(4) . . ?
C43A C48A C49A 123.0(4) . . ?
C47A C48A C49A 120.2(4) . . ?
C48A C49A C50A 111.2(4) . . ?
C48A C49A C51A 112.3(4) . . ?
C50A C49A C51A 111.4(4) . . ?
C44A C52A C53A 111.4(4) . . ?
C44A C52A C54A 110.9(4) . . ?
C53A C52A C54A 110.4(4) . . ?
N2A C1A N1A 105.4(3) . . ?
N2A C1A S1A 127.7(3) . . ?
N1A C1A S1A 126.8(3) . . ?
C2A C3A N2A 107.3(3) . . ?
C2A C3A S3A 126.3(3) . . ?
N2A C3A S3A 126.0(3) . . ?
C3A C2A N1A 106.6(3) . . ?
C3A C2A S2A 125.6(3) . . ?
N1A C2A S2A 126.7(3) . . ?
C63A C58A C59A 123.2(4) . . ?
C63A C58A N1A 118.2(4) . . ?
C59A C58A N1A 118.6(4) . . ?
C58A C59A C60A 117.1(4) . . ?
C58A C59A C67A 122.5(4) . . ?
C60A C59A C67A 120.4(4) . . ?
C61A C60A C59A 121.7(4) . . ?
C60A C61A C62A 119.7(4) . . ?
C63A C62A C61A 121.2(4) . . ?
C58A C63A C62A 117.1(4) . . ?
C58A C63A C64A 121.9(4) . . ?
C62A C63A C64A 120.9(4) . . ?
C63A C64A C65A 112.4(4) . . ?
C63A C64A C66A 110.6(4) . . ?
C65A C64A C66A 111.1(4) . . ?
C59A C67A C68A 111.7(4) . . ?
C59A C67A C69A 111.1(4) . . ?
C68A C67A C69A 111.4(4) . . ?
C75A C70A C71A 123.2(4) . . ?
C75A C70A N2A 118.5(4) . . ?
C71A C70A N2A 118.2(4) . . ?
C70A C71A C72A 117.0(4) . . ?
C70A C71A C79A 122.3(4) . . ?
C72A C71A C79A 120.7(4) . . ?
C73A C72A C71A 120.8(5) . . ?
C72A C73A C74A 120.8(4) . . ?
C73A C74A C75A 121.4(5) . . ?
C70A C75A C74A 116.8(5) . . ?
C70A C75A C76A 122.3(4) . . ?
C74A C75A C76A 120.9(5) . . ?
C75A C76A C77A 112.6(4) . . ?
C75A C76A C78A 111.7(5) . . ?
C77A C76A C78A 110.4(5) . . ?
C71A C79A C81A 112.4(4) . . ?
C71A C79A C80A 113.0(4) . . ?
C81A C79A C80A 110.0(4) . . ?
C82 N7 C83 108.7(3) . . ?
C82 N7 C90 125.0(4) . . ?
C83 N7 C90 126.0(4) . . ?
C82 N8 C84 108.7(3) . . ?
C82 N8 C85 126.3(3) . . ?
C84 N8 C85 124.9(3) . . ?
H82 C82 N8 125(2) . . ?
H82 C82 N7 126(2) . . ?
N8 C82 N7 108.8(4) . . ?
C84 C83 N7 106.8(4) . . ?
C84 C83 C89 130.5(4) . . ?
N7 C83 C89 122.7(4) . . ?
C83 C84 N8 107.0(4) . . ?
C83 C84 C88 130.2(4) . . ?
N8 C84 C88 122.8(4) . . ?
N8 C85 C87 109.7(3) . . ?
N8 C85 C86 110.9(3) . . ?
C87 C85 C86 112.6(4) . . ?
N7 C90 C91 109.8(4) . . ?
N7 C90 C92 110.4(4) . . ?
C91 C90 C92 112.9(5) . . ?
C93 N9 C94 108.8(4) . . ?
C93 N9 C01 125.1(4) . . ?
C94 N9 C01 125.8(4) . . ?
C93 N10 C95 109.2(4) . . ?
C93 N10 C96 124.7(4) . . ?
C95 N10 C96 125.9(4) . . ?
H93 C93 N10 127(3) . . ?
H93 C93 N9 125(3) . . ?
N10 C93 N9 108.3(4) . . ?
C95 C94 N9 107.2(4) . . ?
C95 C94 C00 130.2(4) . . ?
N9 C94 C00 122.6(4) . . ?
C94 C95 N10 106.6(4) . . ?
C94 C95 C99 130.3(4) . . ?
N10 C95 C99 123.2(4) . . ?
N10 C96 C97 110.8(4) . . ?
N10 C96 C98 110.1(4) . . ?
C97 C96 C98 112.5(4) . . ?
N9 C01 C03 109.2(5) . . ?
N9 C01 C02 110.3(4) . . ?
C03 C01 C02 113.7(5) . . ?
C04 N11 C05 108.7(4) . . ?
C04 N11 C012 124.6(5) . . ?
C05 N11 C012 126.6(5) . . ?
C04 N12 C06 108.4(4) . . ?
C04 N12 C07 124.4(4) . . ?
C06 N12 C07 126.4(4) . . ?
H04 C04 N11 126(3) . . ?
H04 C04 N12 125(3) . . ?
N11 C04 N12 109.2(4) . . ?
N11 C05 C06 106.3(4) . . ?
N11 C05 C011 123.1(5) . . ?
C06 C05 C011 130.6(5) . . ?
N12 C06 C05 107.4(4) . . ?
N12 C06 C010 122.3(4) . . ?
C05 C06 C010 130.3(5) . . ?
N12 C07 C08 110.8(4) . . ?
N12 C07 C09 108.9(4) . . ?
C08 C07 C09 112.9(5) . . ?
C013 C012 N11 110.0(6) . . ?
C013 C012 C014 108.8(6) . . ?
N11 C012 C014 109.5(6) . . ?
C82A N7A C83A 108.8(4) . . ?
C82A N7A C90A 125.4(4) . . ?
C83A N7A C90A 125.9(4) . . ?
C82A N8A C84A 108.4(4) . . ?
C82A N8A C85A 125.7(4) . . ?
C84A N8A C85A 125.8(4) . . ?
H82A C82A N8A 125(2) . . ?
H82A C82A N7A 125(2) . . ?
N8A C82A N7A 109.0(4) . . ?
C84A C83A N7A 106.8(4) . . ?
C84A C83A C89A 130.2(4) . . ?
N7A C83A C89A 123.0(4) . . ?
C83A C84A N8A 107.0(4) . . ?
C83A C84A C88A 130.4(4) . . ?
N8A C84A C88A 122.6(4) . . ?
N8A C85A C87A 111.3(4) . . ?
N8A C85A C86A 109.2(4) . . ?
C87A C85A C86A 112.6(4) . . ?
N7A C90A C92A 111.2(4) . . ?
N7A C90A C91A 109.2(4) . . ?
C92A C90A C91A 113.3(5) . . ?
C93A N9A C94A 108.5(4) . . ?
C93A N9A C01A 125.5(4) . . ?
C94A N9A C01A 126.0(4) . . ?
C93A N10A C95A 108.8(4) . . ?
C93A N10A C96A 126.0(4) . . ?
C95A N10A C96A 125.2(4) . . ?
H93A C93A N9A 123(3) . . ?
H93A C93A N10A 129(3) . . ?
N9A C93A N10A 108.5(4) . . ?
C95A C94A N9A 106.4(4) . . ?
C95A C94A C0A 129.8(4) . . ?
N9A C94A C0A 123.7(4) . . ?
C94A C95A N10A 107.7(4) . . ?
C94A C95A C99A 130.4(5) . . ?
N10A C95A C99A 122.0(4) . . ?
C98A C96A N10A 109.2(5) . . ?
C98A C96A C97A 114.0(5) . . ?
N10A C96A C97A 111.1(5) . . ?
N9A C01A C03A 110.0(4) . . ?
N9A C01A C02A 110.3(4) . . ?
C03A C01A C02A 111.9(4) . . ?
C04A N11A C05A 108.7(4) . . ?
C04A N11A C01D 124.8(4) . . ?
C05A N11A C01D 126.5(4) . . ?
C04A N12A C06A 108.6(4) . . ?
C04A N12A C07A 124.9(4) . . ?
C06A N12A C07A 126.1(4) . . ?
H04A C04A N12A 126(3) . . ?
H04A C04A N11A 125(3) . . ?
N12A C04A N11A 108.6(4) . . ?
C06A C05A N11A 107.0(4) . . ?
C06A C05A C01C 130.1(4) . . ?
N11A C05A C01C 122.8(4) . . ?
C05A C06A N12A 107.1(4) . . ?
C05A C06A C01B 130.0(5) . . ?
N12A C06A C01B 122.9(5) . . ?
N12A C07A C08A 111.6(4) . . ?
N12A C07A C09A 109.3(4) . . ?
C08A C07A C09A 112.2(5) . . ?
C01F C01D N11A 110.0(4) . . ?
C01F C01D C01E 111.9(4) . . ?
N11A C01D C01E 110.2(4) . . ?
C02C C02B C02G 120.3(5) . . ?
C02C C02B F1 121.2(6) . . ?
C02G C02B F1 118.5(6) . . ?
C02B C02C C02D 117.5(5) . . ?
C02E C02D C02C 120.7(6) . . ?
C02D C02E C02F 119.8(6) . . ?
C02G C02F C02E 119.8(6) . . ?
F2 C02G C02F 120.4(5) . . ?
F2 C02G C02B 117.6(5) . . ?
C02F C02G C02B 121.9(6) . . ?
C03G C03B F3 118.4(5) . . ?
C03G C03B C03C 120.8(5) . . ?
F3 C03B C03C 120.7(5) . . ?
C03D C03C C03B 118.7(5) . . ?
C03E C03D C03C 121.1(5) . . ?
C03D C03E C03F 120.3(5) . . ?
C03G C03F C03E 118.4(6) . . ?
C03B C03G F4 119.1(6) . . ?
C03B C03G C03F 120.6(5) . . ?
F4 C03G C03F 120.2(6) . . ?
C04C C04B C04G 120.0 . . ?
C04C C04B F5 132.3(14) . . ?
C04G C04B F5 107.6(14) . . ?
C04D C04C C04B 120.0 . . ?
C04C C04D C04E 120.0 . . ?
C04D C04E C04F 120.0 . . ?
C04E C04F C04G 120.0 . . ?
F6 C04G C04F 124.9(15) . . ?
F6 C04G C04B 114.9(15) . . ?
C04F C04G C04B 120.0 . . ?
C05C C05B F7 124.2(13) . . ?
C05C C05B C05G 120.3(10) . . ?
F7 C05B C05G 115.5(13) . . ?
C05B C05C C05D 119.1(10) . . ?
C05C C05D C05E 119.5(10) . . ?
C05F C05E C05D 120.2(10) . . ?
C05G C05F C05E 120.3(10) . . ?
C05F C05G F8 117.3(11) . . ?
C05F C05G C05B 120.7(10) . . ?
F8 C05G C05B 121.9(12) . . ?
C05I C05H C05M 119.1(19) . . ?
C05I C05H F7' 128(3) . . ?
C05M C05H F7' 112(3) . . ?
C05H C05I C05J 120(2) . . ?
C05I C05J C05K 120(2) . . ?
C05L C05K C05J 118(2) . . ?
C05M C05L C05K 122(2) . . ?
C05L C05M C05H 120(2) . . ?
C05L C05M F8' 115(3) . . ?
C05H C05M F8' 125(3) . . ?
C06C C06B C06G 121.4(12) . . ?
C06C C06B F9 118.0(13) . . ?
C06G C06B F9 120.4(14) . . ?
C06B C06C C06D 117.7(11) . . ?
C06E C06D C06C 117.9(12) . . ?
C06F C06E C06D 126.3(14) . . ?
C06E C06F C06G 114.5(14) . . ?
F10 C06G C06B 118.0(15) . . ?
F10 C06G C06F 122.3(15) . . ?
C06B C06G C06F 117.9(13) . . ?
C06M C06H F9' 117.5(17) . . ?
C06M C06H C06I 122.0(15) . . ?
F9' C06H C06I 120.4(18) . . ?
C06J C06I C06H 114.3(16) . . ?
C06K C06J C06I 121.3(18) . . ?
C06L C06K C06J 122.6(18) . . ?
C06M C06L C06K 110.2(19) . . ?
C06L C06M C06H 119.5(16) . . ?
C06L C06M F10' 117.6(17) . . ?
C06H C06M F10' 117.5(18) . . ?
C07C C07B C07G 120.0 . . ?
C07C C07B F11 90.1(13) . . ?
C07G C07B F11 148.3(13) . . ?
C07D C07C C07B 120.0 . . ?
C07E C07D C07C 120.0 . . ?
C07D C07E C07F 120.0 . . ?
C07E C07F C07G 120.0 . . ?
C07F C07G C07B 120.0 . . ?
C07F C07G F12 158.7(8) . . ?
C07B C07G F12 80.9(8) . . ?
C07H F11' C07M 21.3(5) . . ?
F11' C07H C07I 102.9(10) . . ?
F11' C07H C07M 137.1(10) . . ?
C07I C07H C07M 120.0 . . ?
C07H C07I C07J 120.0 . . ?
C07K C07J C07I 120.0 . . ?
C07J C07K C07L 120.0 . . ?
C07M C07L C07K 120.0 . . ?
F11' C07M C07L 141.6(5) . . ?
F11' C07M C07H 21.6(5) . . ?
C07L C07M C07H 120.0 . . ?
F11' C07M F12' 83.0(9) . . ?
C07L C07M F12' 135.4(10) . . ?
C07H C07M F12' 104.6(10) . . ?
F13 C08B C08C 102.0(19) . . ?
F13 C08B C08G 133.1(19) . . ?
C08C C08B C08G 120.0 . . ?
C08D C08C C08B 120.0 . . ?
C08E C08D C08C 120.0 . . ?
C08F C08E C08D 120.0 . . ?
C08E C08F C08G 120.0 . . ?
F14 C08G C08F 142.1(19) . . ?
F14 C08G C08B 96.7(19) . . ?
C08F C08G C08B 120.0 . . ?
F15 C09B C09C 97.1(19) . . ?
F15 C09B C09G 139.6(18) . . ?
C09C C09B C09G 120.0 . . ?
C09B C09C C09D 120.0 . . ?
C09E C09D C09C 120.0 . . ?
C09D C09E C09F 120.0 . . ?
C09G C09F C09E 120.0 . . ?
F16 C09G C09F 155.2(16) . . ?
F16 C09G C09B 83.5(16) . . ?
C09F C09G C09B 120.0 . . ?

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
C3 N2 C1 N1 -1.1(4) . . . . ?
C4 N2 C1 N1 175.6(3) . . . . ?
C3 N2 C1 S1 178.0(3) . . . . ?
C4 N2 C1 S1 -5.3(6) . . . . ?
C2 N1 C1 N2 1.2(4) . . . . ?
C16 N1 C1 N2 178.3(4) . . . . ?
C2 N1 C1 S1 -178.0(3) . . . . ?
C16 N1 C1 S1 -0.8(6) . . . . ?
C1 N1 C2 C3 -0.8(5) . . . . ?
C16 N1 C2 C3 -178.0(4) . . . . ?
C1 N1 C2 S2 -169.8(3) . . . . ?
C16 N1 C2 S2 13.0(5) . . . . ?
Ge1 S2 C2 C3 -19.3(4) . . . . ?
Ge1 S2 C2 N1 147.4(3) . . . . ?
N1 C2 C3 N2 0.1(4) . . . . ?
S2 C2 C3 N2 168.8(3) . . . . ?
N1 C2 C3 S3 -173.5(3) . . . . ?
S2 C2 C3 S3 -4.8(6) . . . . ?
C1 N2 C3 C2 0.6(4) . . . . ?
C4 N2 C3 C2 -176.0(4) . . . . ?
C1 N2 C3 S3 174.1(3) . . . . ?
C4 N2 C3 S3 -2.5(6) . . . . ?
Ge1 S3 C3 C2 25.2(4) . . . . ?
Ge1 S3 C3 N2 -147.1(3) . . . . ?
C1 N2 C4 C5 -76.8(5) . . . . ?
C3 N2 C4 C5 99.4(5) . . . . ?
C1 N2 C4 C9 104.8(5) . . . . ?
C3 N2 C4 C9 -79.0(5) . . . . ?
C9 C4 C5 C6 -3.2(6) . . . . ?
N2 C4 C5 C6 178.5(3) . . . . ?
C9 C4 C5 C13 175.5(4) . . . . ?
N2 C4 C5 C13 -2.7(6) . . . . ?
C4 C5 C6 C7 1.9(6) . . . . ?
C13 C5 C6 C7 -176.9(4) . . . . ?
C5 C6 C7 C8 0.2(7) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C5 C4 C9 C8 2.4(6) . . . . ?
N2 C4 C9 C8 -179.3(3) . . . . ?
C5 C4 C9 C10 -178.9(4) . . . . ?
N2 C4 C9 C10 -0.7(6) . . . . ?
C7 C8 C9 C4 -0.2(6) . . . . ?
C7 C8 C9 C10 -178.9(4) . . . . ?
C4 C9 C10 C12 154.2(4) . . . . ?
C8 C9 C10 C12 -27.2(6) . . . . ?
C4 C9 C10 C11 -81.8(5) . . . . ?
C8 C9 C10 C11 96.8(5) . . . . ?
C4 C5 C13 C14 -116.9(4) . . . . ?
C6 C5 C13 C14 61.8(5) . . . . ?
C4 C5 C13 C15 119.3(5) . . . . ?
C6 C5 C13 C15 -62.0(5) . . . . ?
C1 N1 C16 C17 97.2(5) . . . . ?
C2 N1 C16 C17 -86.0(5) . . . . ?
C1 N1 C16 C21 -84.7(5) . . . . ?
C2 N1 C16 C21 92.0(5) . . . . ?
C21 C16 C17 C18 2.3(6) . . . . ?
N1 C16 C17 C18 -179.8(4) . . . . ?
C21 C16 C17 C25 -178.8(4) . . . . ?
N1 C16 C17 C25 -0.9(6) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C25 C17 C18 C19 -179.8(4) . . . . ?
C17 C18 C19 C20 -0.1(7) . . . . ?
C18 C19 C20 C21 -0.3(7) . . . . ?
C17 C16 C21 C20 -2.6(6) . . . . ?
N1 C16 C21 C20 179.5(4) . . . . ?
C17 C16 C21 C22 175.1(4) . . . . ?
N1 C16 C21 C22 -2.8(6) . . . . ?
C19 C20 C21 C16 1.5(6) . . . . ?
C19 C20 C21 C22 -176.2(4) . . . . ?
C16 C21 C22 C23 139.1(4) . . . . ?
C20 C21 C22 C23 -43.4(6) . . . . ?
C16 C21 C22 C24 -96.0(5) . . . . ?
C20 C21 C22 C24 81.6(5) . . . . ?
C16 C17 C25 C26 133.9(5) . . . . ?
C18 C17 C25 C26 -47.2(6) . . . . ?
C16 C17 C25 C27 -99.9(5) . . . . ?
C18 C17 C25 C27 79.0(6) . . . . ?
C30 N4 C28 N3 1.1(4) . . . . ?
C31 N4 C28 N3 175.2(3) . . . . ?
C30 N4 C28 S4 -178.8(3) . . . . ?
C31 N4 C28 S4 -4.7(6) . . . . ?
C29 N3 C28 N4 -1.0(4) . . . . ?
C43 N3 C28 N4 -177.1(3) . . . . ?
C29 N3 C28 S4 178.8(3) . . . . ?
C43 N3 C28 S4 2.7(6) . . . . ?
C28 N3 C29 C30 0.6(4) . . . . ?
C43 N3 C29 C30 176.5(4) . . . . ?
C28 N3 C29 S5 171.9(3) . . . . ?
C43 N3 C29 S5 -12.2(6) . . . . ?
Ge1 S5 C29 C30 25.3(4) . . . . ?
Ge1 S5 C29 N3 -144.4(3) . . . . ?
N3 C29 C30 N4 0.0(4) . . . . ?
S5 C29 C30 N4 -171.3(3) . . . . ?
N3 C29 C30 S6 168.3(3) . . . . ?
S5 C29 C30 S6 -3.0(6) . . . . ?
C28 N4 C30 C29 -0.7(4) . . . . ?
C31 N4 C30 C29 -174.7(4) . . . . ?
C28 N4 C30 S6 -169.0(3) . . . . ?
C31 N4 C30 S6 17.0(5) . . . . ?
Ge1 S6 C30 C29 -21.6(4) . . . . ?
Ge1 S6 C30 N4 144.6(3) . . . . ?
C28 N4 C31 C36 97.6(5) . . . . ?
C30 N4 C31 C36 -89.2(5) . . . . ?
C28 N4 C31 C32 -83.1(5) . . . . ?
C30 N4 C31 C32 90.1(5) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
N4 C31 C32 C33 -178.6(3) . . . . ?
C36 C31 C32 C40 -179.6(4) . . . . ?
N4 C31 C32 C40 1.1(6) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C40 C32 C33 C34 -179.5(4) . . . . ?
C32 C33 C34 C35 -1.3(7) . . . . ?
C33 C34 C35 C36 1.6(7) . . . . ?
C32 C31 C36 C35 -0.4(6) . . . . ?
N4 C31 C36 C35 178.8(4) . . . . ?
C32 C31 C36 C37 177.2(4) . . . . ?
N4 C31 C36 C37 -3.5(6) . . . . ?
C34 C35 C36 C31 -0.7(6) . . . . ?
C34 C35 C36 C37 -178.4(4) . . . . ?
C31 C36 C37 C39 121.9(4) . . . . ?
C35 C36 C37 C39 -60.5(5) . . . . ?
C31 C36 C37 C38 -113.3(5) . . . . ?
C35 C36 C37 C38 64.3(5) . . . . ?
C33 C32 C40 C41 -34.7(6) . . . . ?
C31 C32 C40 C41 145.6(4) . . . . ?
C33 C32 C40 C42 90.0(5) . . . . ?
C31 C32 C40 C42 -89.7(5) . . . . ?
C28 N3 C43 C44 90.7(5) . . . . ?
C29 N3 C43 C44 -84.6(5) . . . . ?
C28 N3 C43 C48 -88.5(5) . . . . ?
C29 N3 C43 C48 96.2(5) . . . . ?
C48 C43 C44 C45 3.8(6) . . . . ?
N3 C43 C44 C45 -175.4(3) . . . . ?
C48 C43 C44 C52 -176.8(4) . . . . ?
N3 C43 C44 C52 4.0(6) . . . . ?
C43 C44 C45 C46 -1.5(6) . . . . ?
C52 C44 C45 C46 179.1(4) . . . . ?
C44 C45 C46 C47 -1.5(7) . . . . ?
C45 C46 C47 C48 2.6(7) . . . . ?
C44 C43 C48 C47 -2.8(6) . . . . ?
N3 C43 C48 C47 176.4(3) . . . . ?
C44 C43 C48 C49 178.4(4) . . . . ?
N3 C43 C48 C49 -2.5(6) . . . . ?
C46 C47 C48 C43 -0.5(6) . . . . ?
C46 C47 C48 C49 178.4(4) . . . . ?
C43 C48 C49 C50 -124.8(4) . . . . ?
C47 C48 C49 C50 56.4(5) . . . . ?
C43 C48 C49 C51 110.0(5) . . . . ?
C47 C48 C49 C51 -68.8(5) . . . . ?
C43 C44 C52 C53 -101.8(5) . . . . ?
C45 C44 C52 C53 77.6(5) . . . . ?
C43 C44 C52 C54 134.4(4) . . . . ?
C45 C44 C52 C54 -46.2(6) . . . . ?
C56 N5 C55 N6 -1.2(4) . . . . ?
C70 N5 C55 N6 -177.7(3) . . . . ?
C56 N5 C55 S7 176.8(3) . . . . ?
C70 N5 C55 S7 0.3(6) . . . . ?
C57 N6 C55 N5 0.5(4) . . . . ?
C58 N6 C55 N5 172.1(3) . . . . ?
C57 N6 C55 S7 -177.6(3) . . . . ?
C58 N6 C55 S7 -5.9(6) . . . . ?
C55 N5 C56 C57 1.4(4) . . . . ?
C70 N5 C56 C57 177.9(3) . . . . ?
C55 N5 C56 S8 173.6(3) . . . . ?
C70 N5 C56 S8 -10.0(5) . . . . ?
Ge1 S8 C56 C57 28.0(4) . . . . ?
Ge1 S8 C56 N5 -142.7(3) . . . . ?
N5 C56 C57 N6 -1.1(4) . . . . ?
S8 C56 C57 N6 -173.3(3) . . . . ?
N5 C56 C57 S9 168.3(3) . . . . ?
S8 C56 C57 S9 -3.9(6) . . . . ?
C55 N6 C57 C56 0.4(4) . . . . ?
C58 N6 C57 C56 -171.6(3) . . . . ?
C55 N6 C57 S9 -169.1(3) . . . . ?
C58 N6 C57 S9 18.9(5) . . . . ?
Ge1 S9 C57 C56 -23.2(4) . . . . ?
Ge1 S9 C57 N6 144.3(3) . . . . ?
C55 N6 C58 C63 -79.5(5) . . . . ?
C57 N6 C58 C63 91.1(5) . . . . ?
C55 N6 C58 C59 104.8(5) . . . . ?
C57 N6 C58 C59 -84.6(5) . . . . ?
C63 C58 C59 C60 -2.0(6) . . . . ?
N6 C58 C59 C60 173.5(4) . . . . ?
C63 C58 C59 C67 173.8(4) . . . . ?
N6 C58 C59 C67 -10.8(6) . . . . ?
C58 C59 C60 C61 0.6(7) . . . . ?
C67 C59 C60 C61 -175.2(5) . . . . ?
C59 C60 C61 C62 1.4(8) . . . . ?
C60 C61 C62 C63 -2.2(8) . . . . ?
C59 C58 C63 C62 1.2(7) . . . . ?
N6 C58 C63 C62 -174.2(4) . . . . ?
C59 C58 C63 C64 -179.7(4) . . . . ?
N6 C58 C63 C64 4.9(6) . . . . ?
C61 C62 C63 C58 0.9(7) . . . . ?
C61 C62 C63 C64 -178.2(5) . . . . ?
C58 C63 C64 C66 150.6(5) . . . . ?
C62 C63 C64 C66 -30.4(7) . . . . ?
C58 C63 C64 C65 -84.4(5) . . . . ?
C62 C63 C64 C65 94.7(6) . . . . ?
C60 C59 C67 C69 75.8(6) . . . . ?
C58 C59 C67 C69 -99.8(6) . . . . ?
C60 C59 C67 C68 -49.3(6) . . . . ?
C58 C59 C67 C68 135.2(5) . . . . ?
C55 N5 C70 C75 96.5(5) . . . . ?
C56 N5 C70 C75 -79.5(5) . . . . ?
C55 N5 C70 C71 -85.3(5) . . . . ?
C56 N5 C70 C71 98.7(5) . . . . ?
C75 C70 C71 C72 -2.7(6) . . . . ?
N5 C70 C71 C72 179.2(4) . . . . ?
C75 C70 C71 C79 178.2(4) . . . . ?
N5 C70 C71 C79 0.1(6) . . . . ?
C70 C71 C72 C73 0.8(6) . . . . ?
C79 C71 C72 C73 179.9(4) . . . . ?
C71 C72 C73 C74 0.6(7) . . . . ?
C72 C73 C74 C75 -0.3(7) . . . . ?
C71 C70 C75 C74 3.1(6) . . . . ?
N5 C70 C75 C74 -178.8(4) . . . . ?
C71 C70 C75 C76 -179.3(4) . . . . ?
N5 C70 C75 C76 -1.1(6) . . . . ?
C73 C74 C75 C70 -1.5(7) . . . . ?
C73 C74 C75 C76 -179.2(4) . . . . ?
C70 C75 C76 C78 135.4(5) . . . . ?
C74 C75 C76 C78 -46.9(6) . . . . ?
C70 C75 C76 C77 -99.6(5) . . . . ?
C74 C75 C76 C77 78.0(6) . . . . ?
C70 C71 C79 C81 112.5(4) . . . . ?
C72 C71 C79 C81 -66.5(5) . . . . ?
C70 C71 C79 C80 -122.7(4) . . . . ?
C72 C71 C79 C80 58.2(5) . . . . ?
C30A N4A C28A N3A -1.9(4) . . . . ?
C16A N4A C28A N3A -177.9(4) . . . . ?
C30A N4A C28A S4A 176.4(3) . . . . ?
C16A N4A C28A S4A 0.4(6) . . . . ?
C29A N3A C28A N4A 2.3(4) . . . . ?
C4A N3A C28A N4A -177.5(3) . . . . ?
C29A N3A C28A S4A -176.0(3) . . . . ?
C4A N3A C28A S4A 4.2(6) . . . . ?
C28A N4A C30A C29A 0.8(4) . . . . ?
C16A N4A C30A C29A 177.0(3) . . . . ?
C28A N4A C30A S6A 171.4(3) . . . . ?
C16A N4A C30A S6A -12.4(5) . . . . ?
Ge1A S6A C30A C29A 20.8(4) . . . . ?
Ge1A S6A C30A N4A -148.0(3) . . . . ?
N4A C30A C29A N3A 0.6(4) . . . . ?
S6A C30A C29A N3A -169.7(3) . . . . ?
N4A C30A C29A S5A 173.3(3) . . . . ?
S6A C30A C29A S5A 2.9(6) . . . . ?
C28A N3A C29A C30A -1.9(4) . . . . ?
C4A N3A C29A C30A 177.9(4) . . . . ?
C28A N3A C29A S5A -174.3(3) . . . . ?
C4A N3A C29A S5A 5.5(6) . . . . ?
Ge1A S5A C29A C30A -24.0(4) . . . . ?
Ge1A S5A C29A N3A 147.1(3) . . . . ?
C28A N3A C4A C5A 87.6(5) . . . . ?
C29A N3A C4A C5A -92.1(5) . . . . ?
C28A N3A C4A C9A -92.2(5) . . . . ?
C29A N3A C4A C9A 88.1(5) . . . . ?
C9A C4A C5A C6A 4.0(6) . . . . ?
N3A C4A C5A C6A -175.8(4) . . . . ?
C9A C4A C5A C13A -173.9(4) . . . . ?
N3A C4A C5A C13A 6.3(6) . . . . ?
C4A C5A C6A C7A -0.5(7) . . . . ?
C13A C5A C6A C7A 177.5(5) . . . . ?
C5A C6A C7A C8A -3.0(8) . . . . ?
C6A C7A C8A C9A 3.0(8) . . . . ?
C5A C4A C9A C8A -4.0(7) . . . . ?
N3A C4A C9A C8A 175.8(4) . . . . ?
C5A C4A C9A C10A 174.7(4) . . . . ?
N3A C4A C9A C10A -5.5(6) . . . . ?
C7A C8A C9A C4A 0.4(7) . . . . ?
C7A C8A C9A C10A -178.3(5) . . . . ?
C4A C9A C10A C11A 104.9(5) . . . . ?
C8A C9A C10A C11A -76.5(6) . . . . ?
C4A C9A C10A C12A -130.1(5) . . . . ?
C8A C9A C10A C12A 48.6(6) . . . . ?
C4A C5A C13A C15A -101.0(6) . . . . ?
C6A C5A C13A C15A 81.1(6) . . . . ?
C4A C5A C13A C14A 132.7(4) . . . . ?
C6A C5A C13A C14A -45.2(6) . . . . ?
C28A N4A C16A C21A 87.1(5) . . . . ?
C30A N4A C16A C21A -88.5(5) . . . . ?
C28A N4A C16A C17A -100.6(5) . . . . ?
C30A N4A C16A C17A 83.8(5) . . . . ?
C21A C16A C17A C18A -2.1(6) . . . . ?
N4A C16A C17A C18A -174.0(4) . . . . ?
C21A C16A C17A C25A 178.1(4) . . . . ?
N4A C16A C17A C25A 6.1(6) . . . . ?
C16A C17A C18A C19A 0.9(6) . . . . ?
C25A C17A C18A C19A -179.3(4) . . . . ?
C17A C18A C19A C20A 0.0(7) . . . . ?
C18A C19A C20A C21A 0.3(7) . . . . ?
C17A C16A C21A C20A 2.4(6) . . . . ?
N4A C16A C21A C20A 174.3(4) . . . . ?
C17A C16A C21A C22A -174.6(4) . . . . ?
N4A C16A C21A C22A -2.7(6) . . . . ?
C19A C20A C21A C16A -1.4(7) . . . . ?
C19A C20A C21A C22A 175.6(4) . . . . ?
C16A C21A C22A C23A -130.7(5) . . . . ?
C20A C21A C22A C23A 52.4(6) . . . . ?
C16A C21A C22A C24A 105.2(5) . . . . ?
C20A C21A C22A C24A -71.7(6) . . . . ?
C16A C17A C25A C27A 106.8(5) . . . . ?
C18A C17A C25A C27A -73.0(5) . . . . ?
C16A C17A C25A C26A -128.3(4) . . . . ?
C18A C17A C25A C26A 51.9(6) . . . . ?
C57A N6A C55A N5A -2.9(4) . . . . ?
C43A N6A C55A N5A -166.6(4) . . . . ?
C57A N6A C55A S7A 175.0(3) . . . . ?
C43A N6A C55A S7A 11.4(6) . . . . ?
C31A N5A C55A N6A 175.6(3) . . . . ?
C56A N5A C55A N6A 3.2(4) . . . . ?
C31A N5A C55A S7A -2.4(6) . . . . ?
C56A N5A C55A S7A -174.8(3) . . . . ?
C55A N6A C57A C56A 1.5(4) . . . . ?
C43A N6A C57A C56A 165.4(4) . . . . ?
C55A N6A C57A S9A 169.0(3) . . . . ?
C43A N6A C57A S9A -27.1(5) . . . . ?
Ge1A S9A C57A C56A 25.3(4) . . . . ?
Ge1A S9A C57A N6A -139.8(3) . . . . ?
N6A C57A C56A N5A 0.4(4) . . . . ?
S9A C57A C56A N5A -166.9(3) . . . . ?
N6A C57A C56A S8A 171.3(3) . . . . ?
S9A C57A C56A S8A 4.0(6) . . . . ?
C55A N5A C56A C57A -2.3(4) . . . . ?
C31A N5A C56A C57A -174.7(3) . . . . ?
C55A N5A C56A S8A -173.0(3) . . . . ?
C31A N5A C56A S8A 14.6(5) . . . . ?
Ge1A S8A C56A C57A -30.4(4) . . . . ?
Ge1A S8A C56A N5A 138.7(3) . . . . ?
C55A N5A C31A C36A -90.5(5) . . . . ?
C56A N5A C31A C36A 80.8(5) . . . . ?
C55A N5A C31A C32A 91.2(5) . . . . ?
C56A N5A C31A C32A -97.5(5) . . . . ?
C36A C31A C32A C33A -1.4(6) . . . . ?
N5A C31A C32A C33A 176.8(4) . . . . ?
C36A C31A C32A C40A 178.4(4) . . . . ?
N5A C31A C32A C40A -3.4(6) . . . . ?
C31A C32A C33A C34A -0.3(7) . . . . ?
C40A C32A C33A C34A 180.0(4) . . . . ?
C32A C33A C34A C35A 1.2(7) . . . . ?
C33A C34A C35A C36A -0.6(8) . . . . ?
C32A C31A C36A C35A 2.0(6) . . . . ?
N5A C31A C36A C35A -176.2(4) . . . . ?
C32A C31A C36A C37A -176.4(4) . . . . ?
N5A C31A C36A C37A 5.3(6) . . . . ?
C34A C35A C36A C31A -1.0(7) . . . . ?
C34A C35A C36A C37A 177.5(5) . . . . ?
C31A C36A C37A C39A 110.5(5) . . . . ?
C35A C36A C37A C39A -67.9(6) . . . . ?
C31A C36A C37A C38A -124.0(5) . . . . ?
C35A C36A C37A C38A 57.6(6) . . . . ?
C31A C32A C40A C41A 126.6(4) . . . . ?
C33A C32A C40A C41A -53.6(5) . . . . ?
C31A C32A C40A C42A -109.5(5) . . . . ?
C33A C32A C40A C42A 70.2(5) . . . . ?
C55A N6A C43A C48A 86.8(5) . . . . ?
C57A N6A C43A C48A -74.8(5) . . . . ?
C55A N6A C43A C44A -95.5(5) . . . . ?
C57A N6A C43A C44A 102.9(5) . . . . ?
C48A C43A C44A C45A -1.3(6) . . . . ?
N6A C43A C44A C45A -178.8(4) . . . . ?
C48A C43A C44A C52A 178.9(4) . . . . ?
N6A C43A C44A C52A 1.4(6) . . . . ?
C43A C44A C45A C46A 1.3(7) . . . . ?
C52A C44A C45A C46A -178.9(5) . . . . ?
C44A C45A C46A C47A -0.1(8) . . . . ?
C45A C46A C47A C48A -1.3(8) . . . . ?
C44A C43A C48A C47A 0.0(6) . . . . ?
N6A C43A C48A C47A 177.6(4) . . . . ?
C44A C43A C48A C49A 179.1(4) . . . . ?
N6A C43A C48A C49A -3.4(6) . . . . ?
C46A C47A C48A C43A 1.3(7) . . . . ?
C46A C47A C48A C49A -177.8(4) . . . . ?
C43A C48A C49A C50A -114.4(5) . . . . ?
C47A C48A C49A C50A 64.6(6) . . . . ?
C43A C48A C49A C51A 119.9(5) . . . . ?
C47A C48A C49A C51A -61.1(6) . . . . ?
C43A C44A C52A C53A -105.1(5) . . . . ?
C45A C44A C52A C53A 75.1(6) . . . . ?
C43A C44A C52A C54A 131.5(5) . . . . ?
C45A C44A C52A C54A -48.3(6) . . . . ?
C3A N2A C1A N1A 4.4(4) . . . . ?
C70A N2A C1A N1A -176.4(4) . . . . ?
C3A N2A C1A S1A -172.8(3) . . . . ?
C70A N2A C1A S1A 6.5(6) . . . . ?
C2A N1A C1A N2A -3.7(4) . . . . ?
C58A N1A C1A N2A -179.0(3) . . . . ?
C2A N1A C1A S1A 173.5(3) . . . . ?
C58A N1A C1A S1A -1.8(6) . . . . ?
C1A N2A C3A C2A -3.5(4) . . . . ?
C70A N2A C3A C2A 177.2(4) . . . . ?
C1A N2A C3A S3A -177.1(3) . . . . ?
C70A N2A C3A S3A 3.7(6) . . . . ?
Ge1A S3A C3A C2A -28.1(4) . . . . ?
Ge1A S3A C3A N2A 144.3(3) . . . . ?
N2A C3A C2A N1A 1.2(4) . . . . ?
S3A C3A C2A N1A 174.7(3) . . . . ?
N2A C3A C2A S2A -167.0(3) . . . . ?
S3A C3A C2A S2A 6.5(6) . . . . ?
C1A N1A C2A C3A 1.6(4) . . . . ?
C58A N1A C2A C3A 177.0(3) . . . . ?
C1A N1A C2A S2A 169.6(3) . . . . ?
C58A N1A C2A S2A -15.0(5) . . . . ?
Ge1A S2A C2A C3A 19.5(4) . . . . ?
Ge1A S2A C2A N1A -146.3(3) . . . . ?
C1A N1A C58A C63A 86.7(5) . . . . ?
C2A N1A C58A C63A -88.0(5) . . . . ?
C1A N1A C58A C59A -94.9(5) . . . . ?
C2A N1A C58A C59A 90.3(5) . . . . ?
C63A C58A C59A C60A -0.1(6) . . . . ?
N1A C58A C59A C60A -178.3(4) . . . . ?
C63A C58A C59A C67A -179.9(4) . . . . ?
N1A C58A C59A C67A 1.9(6) . . . . ?
C58A C59A C60A C61A -0.3(7) . . . . ?
C67A C59A C60A C61A 179.5(4) . . . . ?
C59A C60A C61A C62A 0.6(7) . . . . ?
C60A C61A C62A C63A -0.4(7) . . . . ?
C59A C58A C63A C62A 0.2(6) . . . . ?
N1A C58A C63A C62A 178.4(3) . . . . ?
C59A C58A C63A C64A -179.1(4) . . . . ?
N1A C58A C63A C64A -0.8(6) . . . . ?
C61A C62A C63A C58A 0.0(6) . . . . ?
C61A C62A C63A C64A 179.3(4) . . . . ?
C58A C63A C64A C65A -128.9(5) . . . . ?
C62A C63A C64A C65A 51.9(6) . . . . ?
C58A C63A C64A C66A 106.3(5) . . . . ?
C62A C63A C64A C66A -72.9(5) . . . . ?
C58A C59A C67A C68A -112.4(4) . . . . ?
C60A C59A C67A C68A 67.8(5) . . . . ?
C58A C59A C67A C69A 122.5(5) . . . . ?
C60A C59A C67A C69A -57.3(6) . . . . ?
C1A N2A C70A C75A -92.1(5) . . . . ?
C3A N2A C70A C75A 87.0(5) . . . . ?
C1A N2A C70A C71A 90.2(5) . . . . ?
C3A N2A C70A C71A -90.6(5) . . . . ?
C75A C70A C71A C72A 3.2(6) . . . . ?
N2A C70A C71A C72A -179.3(4) . . . . ?
C75A C70A C71A C79A -176.8(4) . . . . ?
N2A C70A C71A C79A 0.7(6) . . . . ?
C70A C71A C72A C73A -0.3(6) . . . . ?
C79A C71A C72A C73A 179.7(4) . . . . ?
C71A C72A C73A C74A -2.5(7) . . . . ?
C72A C73A C74A C75A 2.5(7) . . . . ?
C71A C70A C75A C74A -3.2(6) . . . . ?
N2A C70A C75A C74A 179.3(4) . . . . ?
C71A C70A C75A C76A 176.0(4) . . . . ?
N2A C70A C75A C76A -1.5(6) . . . . ?
C73A C74A C75A C70A 0.2(7) . . . . ?
C73A C74A C75A C76A -178.9(4) . . . . ?
C70A C75A C76A C77A 111.8(5) . . . . ?
C74A C75A C76A C77A -69.1(6) . . . . ?
C70A C75A C76A C78A -123.4(5) . . . . ?
C74A C75A C76A C78A 55.7(6) . . . . ?
C70A C71A C79A C81A -92.6(5) . . . . ?
C72A C71A C79A C81A 87.4(5) . . . . ?
C70A C71A C79A C80A 142.1(4) . . . . ?
C72A C71A C79A C80A -37.9(6) . . . . ?
C84 N8 C82 H82 -176(3) . . . . ?
C85 N8 C82 H82 7(3) . . . . ?
C84 N8 C82 N7 0.4(5) . . . . ?
C85 N8 C82 N7 -176.7(4) . . . . ?
C83 N7 C82 H82 176(3) . . . . ?
C90 N7 C82 H82 1(3) . . . . ?
C83 N7 C82 N8 -0.2(5) . . . . ?
C90 N7 C82 N8 -175.0(4) . . . . ?
C82 N7 C83 C84 0.0(5) . . . . ?
C90 N7 C83 C84 174.7(4) . . . . ?
C82 N7 C83 C89 179.7(4) . . . . ?
C90 N7 C83 C89 -5.6(7) . . . . ?
N7 C83 C84 N8 0.2(5) . . . . ?
C89 C83 C84 N8 -179.5(5) . . . . ?
N7 C83 C84 C88 -177.5(4) . . . . ?
C89 C83 C84 C88 2.8(8) . . . . ?
C82 N8 C84 C83 -0.3(5) . . . . ?
C85 N8 C84 C83 176.8(4) . . . . ?
C82 N8 C84 C88 177.6(4) . . . . ?
C85 N8 C84 C88 -5.3(6) . . . . ?
C82 N8 C85 C87 95.6(5) . . . . ?
C84 N8 C85 C87 -81.0(5) . . . . ?
C82 N8 C85 C86 -29.4(6) . . . . ?
C84 N8 C85 C86 154.0(4) . . . . ?
C82 N7 C90 C91 73.8(6) . . . . ?
C83 N7 C90 C91 -100.0(5) . . . . ?
C82 N7 C90 C92 -51.3(6) . . . . ?
C83 N7 C90 C92 134.9(5) . . . . ?
C95 N10 C93 H93 -177(4) . . . . ?
C96 N10 C93 H93 8(4) . . . . ?
C95 N10 C93 N9 -0.6(6) . . . . ?
C96 N10 C93 N9 -175.7(4) . . . . ?
C94 N9 C93 H93 177(4) . . . . ?
C01 N9 C93 H93 3(4) . . . . ?
C94 N9 C93 N10 0.8(6) . . . . ?
C01 N9 C93 N10 -173.5(5) . . . . ?
C93 N9 C94 C95 -0.7(5) . . . . ?
C01 N9 C94 C95 173.6(4) . . . . ?
C93 N9 C94 C00 178.9(4) . . . . ?
C01 N9 C94 C00 -6.8(7) . . . . ?
N9 C94 C95 N10 0.3(5) . . . . ?
C00 C94 C95 N10 -179.2(4) . . . . ?
N9 C94 C95 C99 -179.1(4) . . . . ?
C00 C94 C95 C99 1.3(8) . . . . ?
C93 N10 C95 C94 0.1(5) . . . . ?
C96 N10 C95 C94 175.2(4) . . . . ?
C93 N10 C95 C99 179.6(4) . . . . ?
C96 N10 C95 C99 -5.4(6) . . . . ?
C93 N10 C96 C97 -47.7(6) . . . . ?
C95 N10 C96 C97 138.0(4) . . . . ?
C93 N10 C96 C98 77.4(6) . . . . ?
C95 N10 C96 C98 -96.9(5) . . . . ?
C93 N9 C01 C03 75.7(7) . . . . ?
C94 N9 C01 C03 -97.7(6) . . . . ?
C93 N9 C01 C02 -50.0(7) . . . . ?
C94 N9 C01 C02 136.7(5) . . . . ?
C05 N11 C04 H04 -171(4) . . . . ?
C012 N11 C04 H04 5(4) . . . . ?
C05 N11 C04 N12 1.5(6) . . . . ?
C012 N11 C04 N12 177.5(6) . . . . ?
C06 N12 C04 H04 171(4) . . . . ?
C07 N12 C04 H04 1(4) . . . . ?
C06 N12 C04 N11 -1.2(6) . . . . ?
C07 N12 C04 N11 -172.0(4) . . . . ?
C04 N11 C05 C06 -1.3(6) . . . . ?
C012 N11 C05 C06 -177.2(6) . . . . ?
C04 N11 C05 C011 177.9(6) . . . . ?
C012 N11 C05 C011 2.0(10) . . . . ?
C04 N12 C06 C05 0.4(6) . . . . ?
C07 N12 C06 C05 170.9(5) . . . . ?
C04 N12 C06 C010 179.5(5) . . . . ?
C07 N12 C06 C010 -9.9(8) . . . . ?
N11 C05 C06 N12 0.6(6) . . . . ?
C011 C05 C06 N12 -178.5(7) . . . . ?
N11 C05 C06 C010 -178.5(6) . . . . ?
C011 C05 C06 C010 2.5(12) . . . . ?
C04 N12 C07 C08 -46.3(6) . . . . ?
C06 N12 C07 C08 144.5(5) . . . . ?
C04 N12 C07 C09 78.5(6) . . . . ?
C06 N12 C07 C09 -90.7(6) . . . . ?
C04 N11 C012 C013 -75.0(8) . . . . ?
C05 N11 C012 C013 100.3(7) . . . . ?
C04 N11 C012 C014 44.5(9) . . . . ?
C05 N11 C012 C014 -140.2(7) . . . . ?
C84A N8A C82A H82A 170(3) . . . . ?
C85A N8A C82A H82A -7(3) . . . . ?
C84A N8A C82A N7A -0.2(5) . . . . ?
C85A N8A C82A N7A -177.6(4) . . . . ?
C83A N7A C82A H82A -171(3) . . . . ?
C90A N7A C82A H82A 8(3) . . . . ?
C83A N7A C82A N8A 0.1(5) . . . . ?
C90A N7A C82A N8A 178.9(4) . . . . ?
C82A N7A C83A C84A 0.0(5) . . . . ?
C90A N7A C83A C84A -178.7(4) . . . . ?
C82A N7A C83A C89A 179.3(4) . . . . ?
C90A N7A C83A C89A 0.5(6) . . . . ?
N7A C83A C84A N8A -0.1(5) . . . . ?
C89A C83A C84A N8A -179.3(4) . . . . ?
N7A C83A C84A C88A -179.2(5) . . . . ?
C89A C83A C84A C88A 1.5(8) . . . . ?
C82A N8A C84A C83A 0.2(5) . . . . ?
C85A N8A C84A C83A 177.6(4) . . . . ?
C82A N8A C84A C88A 179.4(4) . . . . ?
C85A N8A C84A C88A -3.2(7) . . . . ?
C82A N8A C85A C87A -34.7(6) . . . . ?
C84A N8A C85A C87A 148.4(4) . . . . ?
C82A N8A C85A C86A 90.2(5) . . . . ?
C84A N8A C85A C86A -86.7(5) . . . . ?
C82A N7A C90A C92A 30.2(6) . . . . ?
C83A N7A C90A C92A -151.3(4) . . . . ?
C82A N7A C90A C91A -95.5(5) . . . . ?
C83A N7A C90A C91A 83.0(6) . . . . ?
C94A N9A C93A H93A -177(4) . . . . ?
C01A N9A C93A H93A 2(4) . . . . ?
C94A N9A C93A N10A 0.2(6) . . . . ?
C01A N9A C93A N10A 179.6(4) . . . . ?
C95A N10A C93A H93A 178(4) . . . . ?
C96A N10A C93A H93A -3(4) . . . . ?
C95A N10A C93A N9A 0.3(6) . . . . ?
C96A N10A C93A N9A 179.3(5) . . . . ?
C93A N9A C94A C95A -0.7(6) . . . . ?
C01A N9A C94A C95A 180.0(4) . . . . ?
C93A N9A C94A C0A 177.4(5) . . . . ?
C01A N9A C94A C0A -2.0(7) . . . . ?
N9A C94A C95A N10A 0.9(6) . . . . ?
C0A C94A C95A N10A -177.0(5) . . . . ?
N9A C94A C95A C99A -179.8(5) . . . . ?
C0A C94A C95A C99A 2.3(10) . . . . ?
C93A N10A C95A C94A -0.8(6) . . . . ?
C96A N10A C95A C94A -179.7(5) . . . . ?
C93A N10A C95A C99A 179.9(5) . . . . ?
C96A N10A C95A C99A 0.9(8) . . . . ?
C93A N10A C96A C98A -75.8(7) . . . . ?
C95A N10A C96A C98A 103.0(6) . . . . ?
C93A N10A C96A C97A 50.8(8) . . . . ?
C95A N10A C96A C97A -130.5(6) . . . . ?
C93A N9A C01A C03A -73.4(6) . . . . ?
C94A N9A C01A C03A 105.8(5) . . . . ?
C93A N9A C01A C02A 50.5(6) . . . . ?
C94A N9A C01A C02A -130.3(5) . . . . ?
C06A N12A C04A H04A -180(4) . . . . ?
C07A N12A C04A H04A 7(4) . . . . ?
C06A N12A C04A N11A -0.8(5) . . . . ?
C07A N12A C04A N11A -174.4(4) . . . . ?
C05A N11A C04A H04A 179(4) . . . . ?
C01D N11A C04A H04A 0(4) . . . . ?
C05A N11A C04A N12A 0.3(5) . . . . ?
C01D N11A C04A N12A -179.1(4) . . . . ?
C04A N11A C05A C06A 0.4(5) . . . . ?
C01D N11A C05A C06A 179.7(4) . . . . ?
C04A N11A C05A C01C 176.6(4) . . . . ?
C01D N11A C05A C01C -4.0(7) . . . . ?
N11A C05A C06A N12A -0.9(5) . . . . ?
C01C C05A C06A N12A -176.7(5) . . . . ?
N11A C05A C06A C01B 178.6(5) . . . . ?
C01C C05A C06A C01B 2.8(9) . . . . ?
C04A N12A C06A C05A 1.0(5) . . . . ?
C07A N12A C06A C05A 174.6(4) . . . . ?
C04A N12A C06A C01B -178.5(5) . . . . ?
C07A N12A C06A C01B -5.0(7) . . . . ?
C04A N12A C07A C08A -35.6(6) . . . . ?
C06A N12A C07A C08A 151.9(5) . . . . ?
C04A N12A C07A C09A 89.0(6) . . . . ?
C06A N12A C07A C09A -83.5(6) . . . . ?
C04A N11A C01D C01F -58.5(6) . . . . ?
C05A N11A C01D C01F 122.3(5) . . . . ?
C04A N11A C01D C01E 65.5(6) . . . . ?
C05A N11A C01D C01E -113.7(5) . . . . ?
C02G C02B C02C C02D 0.0(9) . . . . ?
F1 C02B C02C C02D 178.1(5) . . . . ?
C02B C02C C02D C02E -1.5(9) . . . . ?
C02C C02D C02E C02F 1.6(9) . . . . ?
C02D C02E C02F C02G -0.1(9) . . . . ?
C02E C02F C02G F2 -177.4(5) . . . . ?
C02E C02F C02G C02B -1.5(9) . . . . ?
C02C C02B C02G F2 177.5(5) . . . . ?
F1 C02B C02G F2 -0.7(8) . . . . ?
C02C C02B C02G C02F 1.6(9) . . . . ?
F1 C02B C02G C02F -176.6(5) . . . . ?
C03G C03B C03C C03D -1.2(8) . . . . ?
F3 C03B C03C C03D -178.4(4) . . . . ?
C03B C03C C03D C03E 0.2(8) . . . . ?
C03C C03D C03E C03F 0.7(9) . . . . ?
C03D C03E C03F C03G -0.8(9) . . . . ?
F3 C03B C03G F4 -2.2(7) . . . . ?
C03C C03B C03G F4 -179.5(5) . . . . ?
F3 C03B C03G C03F 178.4(5) . . . . ?
C03C C03B C03G C03F 1.1(8) . . . . ?
C03E C03F C03G C03B -0.1(8) . . . . ?
C03E C03F C03G F4 -179.5(5) . . . . ?
C04G C04B C04C C04D 0.0 . . . . ?
F5 C04B C04C C04D 174.6(15) . . . . ?
C04B C04C C04D C04E 0.0 . . . . ?
C04C C04D C04E C04F 0.0 . . . . ?
C04D C04E C04F C04G 0.0 . . . . ?
C04E C04F C04G F6 -174.8(14) . . . . ?
C04E C04F C04G C04B 0.0 . . . . ?
C04C C04B C04G F6 175.3(12) . . . . ?
F5 C04B C04G F6 -0.5(14) . . . . ?
C04C C04B C04G C04F 0.0 . . . . ?
F5 C04B C04G C04F -175.8(12) . . . . ?
F7 C05B C05C C05D 179.6(14) . . . . ?
C05G C05B C05C C05D -1(3) . . . . ?
C05B C05C C05D C05E 1(2) . . . . ?
C05C C05D C05E C05F -1(2) . . . . ?
C05D C05E C05F C05G 1.1(18) . . . . ?
C05E C05F C05G F8 -177.3(11) . . . . ?
C05E C05F C05G C05B -1(2) . . . . ?
C05C C05B C05G C05F 1(2) . . . . ?
F7 C05B C05G C05F -179.7(12) . . . . ?
C05C C05B C05G F8 177.0(15) . . . . ?
F7 C05B C05G F8 -3(2) . . . . ?
C05M C05H C05I C05J 7(9) . . . . ?
F7' C05H C05I C05J 177(5) . . . . ?
C05H C05I C05J C05K -4(9) . . . . ?
C05I C05J C05K C05L -4(9) . . . . ?
C05J C05K C05L C05M 11(9) . . . . ?
C05K C05L C05M C05H -9(9) . . . . ?
C05K C05L C05M F8' 169(5) . . . . ?
C05I C05H C05M C05L 0(8) . . . . ?
F7' C05H C05M C05L -172(5) . . . . ?
C05I C05H C05M F8' -178(5) . . . . ?
F7' C05H C05M F8' 10(7) . . . . ?
C06G C06B C06C C06D -3(3) . . . . ?
F9 C06B C06C C06D -177.2(18) . . . . ?
C06B C06C C06D C06E -5(3) . . . . ?
C06C C06D C06E C06F -3(3) . . . . ?
C06D C06E C06F C06G 18(3) . . . . ?
C06C C06B C06G F10 -176.9(18) . . . . ?
F9 C06B C06G F10 -3(3) . . . . ?
C06C C06B C06G C06F 18(3) . . . . ?
F9 C06B C06G C06F -168.0(17) . . . . ?
C06E C06F C06G F10 170.8(19) . . . . ?
C06E C06F C06G C06B -25(3) . . . . ?
C06M C06H C06I C06J 4(4) . . . . ?
F9' C06H C06I C06J -178(2) . . . . ?
C06H C06I C06J C06K 2(5) . . . . ?
C06I C06J C06K C06L 14(6) . . . . ?
C06J C06K C06L C06M -32(5) . . . . ?
C06K C06L C06M C06H 37(4) . . . . ?
C06K C06L C06M F10' -170(2) . . . . ?
F9' C06H C06M C06L 158(2) . . . . ?
C06I C06H C06M C06L -24(4) . . . . ?
F9' C06H C06M F10' 4(3) . . . . ?
C06I C06H C06M F10' -178(2) . . . . ?
C07G C07B C07C C07D 0.0 . . . . ?
F11 C07B C07C C07D -170(2) . . . . ?
C07B C07C C07D C07E 0.0 . . . . ?
C07C C07D C07E C07F 0.0 . . . . ?
C07D C07E C07F C07G 0.0 . . . . ?
C07E C07F C07G C07B 0.0 . . . . ?
C07E C07F C07G F12 168(4) . . . . ?
C07C C07B C07G C07F 0.0 . . . . ?
F11 C07B C07G C07F 160(4) . . . . ?
C07C C07B C07G F12 -175.6(15) . . . . ?
F11 C07B C07G F12 -15(3) . . . . ?
C07M F11' C07H C07I 178.5(14) . . . . ?
F11' C07H C07I C07J -178.8(11) . . . . ?
C07M C07H C07I C07J 0.0 . . . . ?
C07H C07I C07J C07K 0.0 . . . . ?
C07I C07J C07K C07L 0.0 . . . . ?
C07J C07K C07L C07M 0.0 . . . . ?
C07K C07L C07M F11' 1.0(9) . . . . ?
C07K C07L C07M C07H 0.0 . . . . ?
C07K C07L C07M F12' -179.0(14) . . . . ?
C07I C07H C07M F11' -178.3(15) . . . . ?
F11' C07H C07M C07L 178.3(15) . . . . ?
C07I C07H C07M C07L 0.0 . . . . ?
F11' C07H C07M F12' -2.4(18) . . . . ?
C07I C07H C07M F12' 179.3(10) . . . . ?
F13 C08B C08C C08D -158.3(13) . . . . ?
C08G C08B C08C C08D 0.0 . . . . ?
C08B C08C C08D C08E 0.0 . . . . ?
C08C C08D C08E C08F 0.0 . . . . ?
C08D C08E C08F C08G 0.0 . . . . ?
C08E C08F C08G F14 164.4(17) . . . . ?
C08E C08F C08G C08B 0.0 . . . . ?
F13 C08B C08G F14 -20.1(15) . . . . ?
C08C C08B C08G F14 -170.4(10) . . . . ?
F13 C08B C08G C08F 150.4(18) . . . . ?
C08C C08B C08G C08F 0.0 . . . . ?
F15 C09B C09C C09D 163.4(13) . . . . ?
C09G C09B C09C C09D 0.0 . . . . ?
C09B C09C C09D C09E 0.0 . . . . ?
C09C C09D C09E C09F 0.0 . . . . ?
C09D C09E C09F C09G 0.0 . . . . ?
C09E C09F C09G F16 -159(3) . . . . ?
C09E C09F C09G C09B 0.0 . . . . ?
F15 C09B C09G F16 17.3(17) . . . . ?
C09C C09B C09G F16 171.3(11) . . . . ?
F15 C09B C09G C09F -154(2) . . . . ?
C09C C09B C09G C09F 0.0 . . . . ?

_refine_diff_density_max         0.818
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.081


