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

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

data_Bi10GaNb2Mes2
_database_code_depnum_ccdc_archive 'CCDC 2162329'
loop_
_audit_author_name
_audit_author_address
'Lei Qiao'
;Nankai University
China
;
_audit_update_record             
;
2023-03-01 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_audit_creation_date             2023-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C18 H24 Bi10 Ga Nb2, 3(C18 H36 K N2 O6), 0.5(C7 H8), 0.5[C7H8]'
_chemical_formula_sum            'C79 H140 Bi10 Ga K3 N6 Nb2 O18'
_chemical_formula_weight         3924.60
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.0111 8.9310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.0159(3)
_cell_length_b                   15.5134(4)
_cell_length_c                   27.2898(8)
_cell_angle_alpha                89.942(2)
_cell_angle_beta                 86.298(2)
_cell_angle_gamma                76.288(2)
_cell_volume                     5341.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10715
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.4990
_cell_measurement_theta_min      3.7280
_shelx_estimated_absorpt_T_max   0.334
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_coefficient_mu    35.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58304
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.987
_diffrn_reflns_theta_min         3.503
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -10.00   0.50    0.50    --    0.00 -77.00-120.00   74
  2  ω     -4.00  48.00   0.50    0.50    --    0.00  77.00 -90.00  104
  3  ω    -20.00  33.00   0.50    0.50    --    0.00 -82.00  90.00  106
  4  ω     -7.00  26.00   0.50    0.50    --    0.00 -77.00-120.00   66
  5  ω    -36.00  32.00   0.50    0.50    --    0.00 -82.00 -30.00  136
  6  ω    -39.00 -12.00   0.50    0.50    --    0.00 -82.00 150.00   54
  7  ω    -20.00  31.00   0.50    0.50    --    0.00 -19.00 -30.00  102
  8  ω    -88.00 -36.00   0.50    0.50    --    0.00 -19.00 -30.00  104
  9  ω     12.00  44.00   0.50    0.50    --  101.30 -82.00 -90.00   64
 10  ω     76.00 191.00   0.50    0.50    --  101.30  19.00   0.00  230
 11  ω    119.00 182.00   0.50    0.50    --  101.30  38.00 -60.00  126
 12  ω     94.00 121.00   0.50    0.50    --  101.30  82.00-150.00   54
 13  ω     41.00 137.00   0.50    0.50    --  101.30 -82.00 120.00  192
 14  ω     66.00 174.00   0.50    0.50    --  101.30  19.00  60.00  216
 15  ω     83.00 109.00   0.50    0.50    --  101.30 -82.00  60.00   52
 16  ω     13.00  38.00   0.50    0.50    --  101.30 -82.00-150.00   50
 17  ω     26.00  79.00   0.50    0.50    --  101.30 -82.00  60.00  106
 18  ω     56.00 118.00   0.50    0.50    --  101.30 -82.00   0.00  124
 19  ω     49.00 132.00   0.50    0.50    --  101.30 -82.00 -90.00  166
 20  ω     81.00 138.00   0.50    0.50    --  101.30 -82.00-150.00  114
 21  ω    101.00 176.00   0.50    0.50    --  101.30  19.00  90.00  150
 22  ω    155.00 191.00   0.50    0.50    --  101.30  82.00-150.00   72
 23  ω     13.00 124.00   0.50    0.50    --  101.30 -57.00 120.00  222
 24  ω     83.00 109.00   0.50    0.50    --  101.30 -82.00 -60.00   52
 25  ω     12.00  99.00   0.50    0.50    --  101.30 -57.00 -90.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                23405
_reflns_number_total             27556
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.937
_refine_diff_density_rms         0.265
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.478(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2194
_refine_ls_number_reflns         27556
_refine_ls_number_restraints     6510
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1236
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.522(5)
 0.478(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C13-C14
 1.53 with sigma of 0.01
 C11-C12 = C57_$1-C58_$1
 1.53 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 3.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 3.8A
Uanis(C135) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C129) \\sim Ueq, Uanis(C130) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.02
5. Others
 Sof(Bi3B)=1-FVAR(1)
 Sof(Bi3A)=FVAR(1)
 Sof(Bi8B)=1-FVAR(2)
 Sof(Bi8A)=FVAR(2)
 Sof(Bi2B)=1-FVAR(3)
 Sof(Bi2A)=FVAR(3)
 Sof(Bi6B)=1-FVAR(4)
 Sof(Bi6A)=FVAR(4)
 Sof(Bi5B)=1-FVAR(5)
 Sof(Bi5A)=FVAR(5)
 Sof(Bi0B)=1-FVAR(6)
 Sof(Bi0A)=FVAR(6)
 Sof(Bi7B)=1-FVAR(7)
 Sof(Bi7A)=FVAR(7)
 Sof(Bi9B)=1-FVAR(8)
 Sof(Bi9A)=FVAR(8)
 Sof(Bi1B)=1-FVAR(9)
 Sof(Bi1A)=FVAR(9)
 Sof(Bi4B)=1-FVAR(10)
 Sof(Bi4A)=FVAR(10)
6.a Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B), C69(H69A,H69B), C71(H71A,H71B), C4(H4A,H4B), C108(H10A,H10B),
 C107(H10C,H10D), C105(H10E,H10F), C16(H16A,H16B), C38(H38A,H38B), C89(H89A,
 H89B), C32(H32A,H32B), C25(H25A,H25B), C37(H37A,H37B), C91(H91A,H91B),
 C70(H70A,H70B), C64(H64A,H64B), C36(H36A,H36B), C60(H60A,H60B), C44(H44A,H44B),
  C54(H54A,H54B), C72(H72A,H72B), C63(H63A,H63B), C21(H21A,H21B), C5(H5A,H5B),
 C46(H46A,H46B), C26(H26A,H26B), C40(H40A,H40B), C35(H35A,H35B), C2(H2A,H2B),
 C15(H15A,H15B), C51(H51A,H51B), C68(H68A,H68B), C39(H39A,H39B), C47(H47A,H47B),
  C66(H66A,H66B), C61(H61A,H61B), C97(H97A,H97B), C57(H57A,H57B), C17(H17A,
 H17B), C43(H43A,H43B), C20(H20A,H20B), C30(H30A,H30B), C95(H95A,H95B),
 C98(H98A,H98B), C102(H10G,H10H), C33(H33A,H33B), C106(H10I,H10J), C100(H10K,
 H10L), C99(H99A,H99B), C103(H10M,H10N), C53(H53A,H53B), C45(H45A,H45B),
 C58(H58A,H58B), C23(H23A,H23B), C104(H10O,H10P), C81(H81A,H81B), C28(H28A,
 H28B), C34(H34A,H34B), C62(H62A,H62B), C86(H86A,H86B), C29(H29A,H29B),
 C93(H93A,H93B), C24(H24A,H24B), C101(H10Q,H10R), C84(H84A,H84B), C83(H83A,
 H83B), C55(H55A,H55B), C50(H50A,H50B), C22(H22A,H22B), C19(H19A,H19B),
 C87(H87A,H87B), C18(H18A,H18B), C31(H31A,H31B), C85(H85A,H85B), C56(H56A,H56B),
  C94(H94A,H94B), C42(H42A,H42B), C96(H96A,H96B), C8(H8A,H8B), C9(H9A,H9B),
 C52(H52A,H52B), C1(H1A,H1B), C48(H48A,H48B), C6(H6A,H6B), C12(H12J,H12K),
 C3(H3A,H3B), C88(H88A,H88B), C13(H13A,H13B), C27(H27A,H27B), C67(H67A,H67B),
 C7(H7A,H7B), C59(H59A,H59B), C11(H11J,H11K), C79(H79A,H79B), C77(H77A,H77B),
 C10(H10S,H10T), C41(H41A,H41B), C80(H80A,H80B), C82(H82A,H82B), C65(H65A,H65B),
  C90(H90A,H90B), C78(H78A,H78B), C74(H74A,H74B), C14(H14A,H14B), C49(H49A,
 H49B), C73(H73A,H73B), C75(H75A,H75B), C76(H76A,H76B)
6.b Aromatic/amide H refined with riding coordinates:
 C130(H130), C114(H114), C120(H120), C141(H141), C132(H132), C112(H112),
 C110(H110), C137(H137), C128(H128), C118(H118), C139(H139), C122(H122),
 C5AA(H5AA), C1AA(H1AA), C4AA(H4AA), C3AA(H3AA), C2AA(H2AA)
6.c Idealised Me refined as rotating group:
 C135(H13C,H13D,H13E), C116(H11A,H11B,H11C), C124(H12A,H12B,H12C), C115(H11D,
 H11E,H11F), C126(H12D,H12E,H12F), C134(H13F,H13G,H13H), C117(H11G,H11H,H11I),
 C133(H13I,H13J,H13K), C142(H14C,H14D,H14E), C143(H14F,H14G,H14H), C125(H12G,
 H12H,H12I), C144(H14I,H14J,H14K), C6AA(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi9 Bi -0.50886(3) 0.44666(3) 1.79358(2) 0.02360(11) Uani 1 1 d . U . . .
Bi3 Bi -0.22314(3) 0.25504(3) 1.74212(2) 0.02330(11) Uani 1 1 d . U . . .
Bi2 Bi -0.07510(3) 0.38121(3) 1.73927(2) 0.02319(11) Uani 1 1 d . U . . .
Bi4 Bi -0.32073(4) 0.35591(3) 1.61040(2) 0.02494(11) Uani 1 1 d . U . . .
Bi10 Bi -0.32622(3) 0.53226(3) 1.81338(2) 0.02239(11) Uani 1 1 d . U . . .
Bi8 Bi -0.56072(3) 0.51079(3) 1.69388(2) 0.02467(11) Uani 1 1 d . U . . .
Bi1 Bi -0.19099(4) 0.35336(3) 1.83614(2) 0.02604(12) Uani 1 1 d . U . . .
Bi7 Bi -0.41165(3) 0.63445(3) 1.67964(2) 0.02463(11) Uani 1 1 d . U . . .
Bi5 Bi -0.15910(4) 0.46931(3) 1.62315(2) 0.02598(11) Uani 1 1 d . U . . .
Bi6 Bi -0.36587(4) 0.55121(3) 1.57760(2) 0.02912(12) Uani 1 1 d . U . . .
Bi7A Bi -1.01122(4) 1.02121(4) 2.19196(2) 0.03220(15) Uani 0.9288(12) 1 d . U P
A 1
Bi1A Bi -0.55161(4) 0.83052(4) 2.22832(2) 0.02948(14) Uani 0.9202(11) 1 d . U P
A 1
Bi9A Bi -0.67605(4) 0.94790(4) 2.10871(2) 0.03043(15) Uani 0.9037(11) 1 d . U P
A 1
Bi4A Bi -0.88627(4) 0.90130(4) 2.31235(2) 0.03476(16) Uani 0.9289(11) 1 d . U P
A 1
Bi2B Bi -0.71358(9) 0.71255(8) 2.21004(5) 0.0264(3) Uani 0.4001(14) 1 d . U P A
2
Bi5B Bi -0.74143(9) 1.01824(8) 2.30761(4) 0.0344(3) Uani 0.4938(15) 1 d . U P A
2
Bi0B Bi -0.80585(8) 0.80022(7) 2.12012(4) 0.0302(3) Uani 0.5008(15) 1 d . U P A
2
Bi6B Bi -0.85558(8) 1.12806(7) 2.19166(4) 0.0310(3) Uani 0.5132(14) 1 d . U P A
2
Bi3A Bi -0.67007(8) 0.79350(7) 2.32672(4) 0.0303(3) Uani 0.4989(11) 1 d . U P A
1
Nb2 Nb -0.43361(7) 0.32664(6) 1.70540(4) 0.0195(2) Uani 1 1 d . U . . .
Nb1 Nb -0.20353(7) 0.56388(6) 1.72080(4) 0.0210(2) Uani 1 1 d . U . . .
Bi8A Bi -0.89494(8) 1.05750(7) 2.09532(4) 0.0308(3) Uani 0.4928(11) 1 d . U P A
1
Nb4 Nb -0.92799(8) 0.83216(7) 2.21624(4) 0.0263(3) Uani 1 1 d . U . . .
Nb3 Nb -0.63482(8) 1.01878(7) 2.20542(4) 0.0253(2) Uani 1 1 d . U . . .
Ga1 Ga -0.31428(11) 0.44319(10) 1.71169(6) 0.0191(3) Uani 1 1 d . U . . .
Ga2 Ga -0.78204(12) 0.92561(11) 2.21075(6) 0.0225(3) Uani 1 1 d . U . . .
K4 K -0.7855(2) -0.07040(18) 1.83676(10) 0.0292(6) Uani 1 1 d . U . . .
K2 K 0.1675(2) -0.04328(19) 1.58326(10) 0.0300(6) Uani 1 1 d . U . . .
K6 K -0.7032(2) 0.37688(19) 1.95580(10) 0.0316(7) Uani 1 1 d . U . . .
K5 K -0.2813(2) 0.4693(2) 2.07419(11) 0.0376(7) Uani 1 1 d . U . . .
K3 K -0.2792(2) 0.38200(19) 2.33212(11) 0.0323(7) Uani 1 1 d . U . . .
K1 K -0.8145(2) 1.4447(2) 2.44856(11) 0.0399(7) Uani 1 1 d . U . . .
O35 O -0.8443(7) 0.4553(6) 1.8852(3) 0.0326(19) Uani 1 1 d . U . . .
O24 O -0.8589(7) 0.1000(6) 1.7994(4) 0.0354(19) Uani 1 1 d . U . . .
O2 O -0.6381(9) 1.3898(7) 2.5072(4) 0.050(2) Uani 1 1 d . U . . .
O34 O -0.4829(8) 0.2804(6) 1.9613(4) 0.038(2) Uani 1 1 d . U . . .
O11 O 0.1997(7) 0.1092(6) 1.6276(4) 0.036(2) Uani 1 1 d . U . . .
C130 C -0.5435(8) 0.2638(7) 1.6586(4) 0.0207(17) Uani 1 1 d . U . . .
H130 H -0.5632 0.2854 1.6280 0.025 Uiso 1 1 calc R U . . .
O6 O -0.6916(8) 1.3803(7) 2.3590(4) 0.043(2) Uani 1 1 d . U . . .
O16 O -0.4193(8) 0.4442(7) 2.2596(4) 0.040(2) Uani 1 1 d . U . . .
C129 C -0.4472(9) 0.1940(8) 1.6630(5) 0.0221(17) Uani 1 1 d . U . . .
C131 C -0.6055(9) 0.2977(7) 1.7012(4) 0.022(2) Uani 1 1 d . U . . .
O13 O -0.3853(8) 0.4882(6) 2.4136(4) 0.039(2) Uani 1 1 d . U . . .
C114 C -0.4468(10) 1.0030(9) 2.1993(5) 0.034(2) Uani 1 1 d . U . . .
H114 H -0.3930 0.9514 2.1972 0.040 Uiso 1 1 calc R U . . .
C127 C -0.4670(10) 0.2094(8) 1.7523(5) 0.028(2) Uani 1 1 d . U . . .
O23 O -0.6517(7) 0.0064(6) 1.7716(4) 0.036(2) Uani 1 1 d . U . . .
O1 O -0.7992(8) 1.5513(7) 2.5302(4) 0.042(2) Uani 1 1 d . U . . .
O22 O -0.7337(8) -0.2430(6) 1.8013(4) 0.040(2) Uani 1 1 d . U . . .
O32 O -0.8082(8) 0.4871(7) 2.0367(4) 0.041(2) Uani 1 1 d . U . . .
O15 O -0.3210(8) 0.2636(6) 2.2606(4) 0.039(2) Uani 1 1 d . U . . .
O7 O -0.0220(8) -0.0553(6) 1.6429(3) 0.034(2) Uani 1 1 d . U . . .
O5 O -0.7705(9) 1.5642(8) 2.3784(4) 0.054(2) Uani 1 1 d . U . . .
C120 C -0.9910(9) 0.7236(8) 2.2593(5) 0.031(2) Uani 1 1 d . U . . .
H120 H -0.9545 0.6945 2.2850 0.037 Uiso 1 1 calc R U . . .
O18 O -0.0612(8) 0.3061(7) 2.3338(4) 0.040(2) Uani 1 1 d . U . . .
C141 C -0.0541(9) 0.5940(8) 1.7558(5) 0.027(2) Uani 1 1 d . U . . .
H141 H -0.0046 0.5568 1.7743 0.032 Uiso 1 1 calc R U . . .
C135 C -0.7117(9) 0.3572(9) 1.6967(5) 0.031(3) Uani 1 1 d . U . . .
H13C H -0.7221 0.4057 1.7198 0.047 Uiso 1 1 calc R U . . .
H13D H -0.7651 0.3247 1.7035 0.047 Uiso 1 1 calc R U . . .
H13E H -0.7167 0.3798 1.6640 0.047 Uiso 1 1 calc R U . . .
C92 C -0.7340(13) 0.2218(10) 2.0539(6) 0.044(3) Uani 1 1 d . U . . .
H92A H -0.7705 0.1994 2.0814 0.052 Uiso 1 1 calc R U . . .
H92B H -0.6652 0.2261 2.0638 0.052 Uiso 1 1 calc R U . . .
O9 O 0.2195(8) -0.1307(7) 1.4914(3) 0.041(2) Uani 1 1 d . U . . .
O8 O 0.1643(7) -0.1954(6) 1.6390(4) 0.0351(19) Uani 1 1 d . U . . .
C132 C -0.5691(9) 0.2736(8) 1.7472(5) 0.027(2) Uani 1 1 d . U . . .
H132 H -0.6098 0.2985 1.7752 0.033 Uiso 1 1 calc R U . . .
O26 O -0.2080(10) 0.5704(8) 1.9973(4) 0.060(2) Uani 1 1 d . U . . .
C136 C -0.1348(10) 0.6467(8) 1.7787(5) 0.028(2) Uani 1 1 d . U . . .
O30 O -0.2373(9) 0.5789(8) 2.1508(4) 0.052(2) Uani 1 1 d . U . . .
C121 C -0.9623(11) 0.6897(10) 2.2112(6) 0.038(2) Uani 1 1 d . U . . .
C112 C -0.5630(9) 1.1228(8) 2.1604(5) 0.030(2) Uani 1 1 d . U . . .
H112 H -0.5943 1.1469 2.1322 0.036 Uiso 1 1 calc R U . . .
C110 C -0.5650(10) 1.1220(9) 2.2513(5) 0.033(2) Uani 1 1 d . U . . .
H110 H -0.5913 1.1496 2.2813 0.040 Uiso 1 1 calc R U . . .
O33 O -0.5421(7) 0.4629(6) 1.9397(3) 0.0305(18) Uani 1 1 d . U . . .
C137 C -0.2086(10) 0.7076(8) 1.7530(5) 0.033(2) Uani 1 1 d . U . . .
H137 H -0.2674 0.7432 1.7701 0.040 Uiso 1 1 calc R U . . .
O4 O -1.0414(8) 1.4859(7) 2.4541(4) 0.046(2) Uani 1 1 d . U . . .
C123 C -1.0840(9) 0.8232(9) 2.1796(5) 0.032(2) Uani 1 1 d . U . . .
O36 O -0.7633(7) 0.2670(6) 1.8852(3) 0.0310(19) Uani 1 1 d . U . . .
C140 C -0.0370(10) 0.5899(9) 1.7028(5) 0.033(2) Uani 1 1 d . U . . .
C69 C -0.6883(11) 0.0988(9) 1.7653(6) 0.036(2) Uani 1 1 d . U . . .
H69A H -0.6514 0.1168 1.7364 0.043 Uiso 1 1 calc R U . . .
H69B H -0.6727 0.1302 1.7935 0.043 Uiso 1 1 calc R U . . .
O19 O -0.6584(8) -0.1123(7) 1.9189(4) 0.044(2) Uani 1 1 d . U . . .
N3 N -0.0138(9) 0.1199(8) 1.5975(4) 0.035(2) Uani 1 1 d . U . . .
C109 C -0.4921(10) 1.0362(9) 2.2479(5) 0.034(2) Uani 1 1 d . U . . .
O21 O -0.9465(7) -0.1448(6) 1.7985(3) 0.035(2) Uani 1 1 d . U . . .
C71 C -0.9703(11) 0.1288(10) 1.7960(6) 0.038(2) Uani 1 1 d . U . . .
H71A H -0.9922 0.0963 1.7698 0.046 Uiso 1 1 calc R U . . .
H71B H -0.9891 0.1915 1.7884 0.046 Uiso 1 1 calc R U . . .
C128 C -0.4166(9) 0.1699(8) 1.7092(4) 0.024(2) Uani 1 1 d . U . . .
H128 H -0.3573 0.1233 1.7116 0.029 Uiso 1 1 calc R U . . .
C118 C -1.1153(10) 0.8481(9) 2.2294(5) 0.035(2) Uani 1 1 d . U . . .
H118 H -1.1674 0.8999 2.2361 0.042 Uiso 1 1 calc R U . . .
O12 O 0.3786(8) -0.0348(7) 1.6043(4) 0.038(2) Uani 1 1 d . U . . .
C4 C -0.6479(12) 1.4483(11) 2.5482(6) 0.045(3) Uani 1 1 d . U . . .
H4A H -0.6072 1.4917 2.5397 0.054 Uiso 1 1 calc R U . . .
H4B H -0.6150 1.4142 2.5752 0.054 Uiso 1 1 calc R U . . .
O25 O -0.1627(10) 0.3792(8) 1.9919(4) 0.057(2) Uani 1 1 d . U . . .
C108 C -0.8476(11) 0.6011(10) 1.9170(5) 0.036(2) Uani 1 1 d . U . . .
H10A H -0.8533 0.6623 1.9077 0.043 Uiso 1 1 calc R U . . .
H10B H -0.9105 0.5985 1.9375 0.043 Uiso 1 1 calc R U . . .
C139 C -0.1165(10) 0.6597(8) 1.6781(5) 0.032(2) Uani 1 1 d . U . . .
H139 H -0.1095 0.6632 1.6441 0.038 Uiso 1 1 calc R U . . .
C122 C -1.0106(10) 0.7384(9) 2.1729(5) 0.035(2) Uani 1 1 d . U . . .
H122 H -0.9946 0.7150 2.1413 0.042 Uiso 1 1 calc R U . . .
C107 C -0.8411(12) 0.5427(9) 1.8701(5) 0.036(2) Uani 1 1 d . U . . .
H10C H -0.9002 0.5670 1.8503 0.043 Uiso 1 1 calc R U . . .
H10D H -0.7758 0.5414 1.8505 0.043 Uiso 1 1 calc R U . . .
C105 C -0.8507(11) 0.3128(10) 1.8592(5) 0.037(2) Uani 1 1 d . U . . .
H10E H -0.9150 0.3186 1.8803 0.044 Uiso 1 1 calc R U . . .
H10F H -0.8566 0.2769 1.8309 0.044 Uiso 1 1 calc R U . . .
N12 N -0.7525(9) 0.5699(8) 1.9450(4) 0.036(2) Uani 1 1 d . U . . .
C16 C -0.6542(13) 1.4485(10) 2.3329(6) 0.048(3) Uani 1 1 d . U . . .
H16A H -0.5956 1.4619 2.3492 0.058 Uiso 1 1 calc R U . . .
H16B H -0.6289 1.4280 2.2998 0.058 Uiso 1 1 calc R U . . .
C116 C -0.4459(11) 0.9976(11) 2.2937(5) 0.043(3) Uani 1 1 d . U . . .
H11A H -0.5006 1.0058 2.3198 0.064 Uiso 1 1 calc R U . . .
H11B H -0.3920 1.0266 2.3023 0.064 Uiso 1 1 calc R U . . .
H11C H -0.4153 0.9353 2.2885 0.064 Uiso 1 1 calc R U . . .
C111 C -0.5936(11) 1.1609(9) 2.2062(5) 0.034(2) Uani 1 1 d . U . . .
C38 C -0.4425(13) 0.5793(10) 2.4029(6) 0.044(3) Uani 1 1 d . U . . .
H38A H -0.4571 0.6146 2.4329 0.053 Uiso 1 1 calc R U . . .
H38B H -0.5096 0.5784 2.3896 0.053 Uiso 1 1 calc R U . . .
C89 C -0.2489(13) 0.6686(11) 2.1395(6) 0.051(3) Uani 1 1 d . U . . .
H89A H -0.1934 0.6750 2.1152 0.061 Uiso 1 1 calc R U . . .
H89B H -0.2424 0.7019 2.1687 0.061 Uiso 1 1 calc R U . . .
C124 C -1.1411(11) 0.8711(10) 2.1377(6) 0.044(4) Uani 1 1 d . U . . .
H12A H -1.1881 0.9254 2.1496 0.066 Uiso 1 1 calc R U . . .
H12B H -1.1812 0.8343 2.1232 0.066 Uiso 1 1 calc R U . . .
H12C H -1.0905 0.8842 2.1134 0.066 Uiso 1 1 calc R U . . .
C138 C -0.1954(11) 0.7160(9) 1.7017(6) 0.037(2) Uani 1 1 d . U . . .
O14 O -0.3538(8) 0.3042(6) 2.4188(4) 0.039(2) Uani 1 1 d . U . . .
O27 O -0.5019(9) 0.5418(8) 2.0729(4) 0.054(2) Uani 1 1 d . U . . .
C32 C 0.1315(11) 0.1902(9) 1.6163(6) 0.039(2) Uani 1 1 d . U . . .
H32A H 0.1409 0.2014 1.5815 0.047 Uiso 1 1 calc R U . . .
H32B H 0.1493 0.2379 1.6344 0.047 Uiso 1 1 calc R U . . .
C25 C 0.3485(12) -0.2477(10) 1.5241(5) 0.040(2) Uani 1 1 d . U . . .
H25A H 0.2937 -0.2806 1.5271 0.048 Uiso 1 1 calc R U . . .
H25B H 0.4155 -0.2895 1.5155 0.048 Uiso 1 1 calc R U . . .
N10 N -0.3684(12) 0.6668(10) 2.0686(5) 0.060(2) Uani 1 1 d . U . . .
C37 C -0.3772(12) 0.6202(10) 2.3665(5) 0.042(2) Uani 1 1 d . U . . .
H37A H -0.4145 0.6814 2.3621 0.051 Uiso 1 1 calc R U . . .
H37B H -0.3111 0.6210 2.3808 0.051 Uiso 1 1 calc R U . . .
C119 C -1.0703(10) 0.7974(9) 2.2695(5) 0.035(2) Uani 1 1 d . U . . .
C91 C -0.7199(13) 0.1596(10) 2.0117(5) 0.043(2) Uani 1 1 d . U . . .
H91A H -0.7890 0.1588 2.0007 0.052 Uiso 1 1 calc R U . . .
H91B H -0.6877 0.1003 2.0226 0.052 Uiso 1 1 calc R U . . .
C115 C -0.4266(11) 1.0088(10) 2.1079(5) 0.041(3) Uani 1 1 d . U . . .
H11D H -0.3943 0.9465 2.1089 0.061 Uiso 1 1 calc R U . . .
H11E H -0.3735 1.0404 2.0983 0.061 Uiso 1 1 calc R U . . .
H11F H -0.4800 1.0190 2.0844 0.061 Uiso 1 1 calc R U . . .
C126 C -0.8912(15) 0.5981(10) 2.1995(7) 0.056(4) Uani 1 1 d . U . . .
H12D H -0.8404 0.6022 2.1731 0.084 Uiso 1 1 calc R U . . .
H12E H -0.9337 0.5588 2.1901 0.084 Uiso 1 1 calc R U . . .
H12F H -0.8548 0.5755 2.2281 0.084 Uiso 1 1 calc R U . . .
C70 C -0.8007(11) 0.1220(9) 1.7596(5) 0.036(2) Uani 1 1 d . U . . .
H70A H -0.8231 0.1854 1.7544 0.044 Uiso 1 1 calc R U . . .
H70B H -0.8153 0.0920 1.7306 0.044 Uiso 1 1 calc R U . . .
C64 C -0.8055(10) -0.2664(8) 1.7693(5) 0.035(2) Uani 1 1 d . U . . .
H64A H -0.7879 -0.3300 1.7632 0.041 Uiso 1 1 calc R U . . .
H64B H -0.8027 -0.2367 1.7381 0.041 Uiso 1 1 calc R U . . .
O3 O -0.9195(9) 1.3050(7) 2.4659(4) 0.050(2) Uani 1 1 d . U . . .
O17 O -0.1281(7) 0.4818(7) 2.3016(4) 0.0407(19) Uani 1 1 d . U . . .
C113 C -0.4778(10) 1.0418(9) 2.1591(5) 0.034(2) Uani 1 1 d . U . . .
N6 N -0.2095(10) 0.1891(8) 2.3465(5) 0.043(2) Uani 1 1 d . U . . .
O10 O 0.0655(8) 0.0348(7) 1.5013(4) 0.042(2) Uani 1 1 d . U . . .
O28 O -0.4256(8) 0.3622(7) 2.0954(4) 0.048(2) Uani 1 1 d . U . . .
C36 C 0.4538(13) -0.1799(11) 1.5759(6) 0.050(3) Uani 1 1 d . U . . .
H36A H 0.4735 -0.1536 1.5455 0.059 Uiso 1 1 calc R U . . .
H36B H 0.5089 -0.2325 1.5814 0.059 Uiso 1 1 calc R U . . .
C134 C -0.3973(11) 0.1444(8) 1.6177(5) 0.036(3) Uani 1 1 d . U . . .
H13F H -0.3828 0.1853 1.5934 0.055 Uiso 1 1 calc R U . . .
H13G H -0.4445 0.1117 1.6054 0.055 Uiso 1 1 calc R U . . .
H13H H -0.3322 0.1039 1.6251 0.055 Uiso 1 1 calc R U . . .
N8 N -1.0196(9) 0.0219(8) 1.8549(5) 0.038(2) Uani 1 1 d . U . . .
C117 C -0.6690(14) 1.2614(10) 2.2086(7) 0.054(4) Uani 1 1 d . U . . .
H11G H -0.7130 1.2700 2.1812 0.081 Uiso 1 1 calc R U . . .
H11H H -0.6254 1.3035 2.2071 0.081 Uiso 1 1 calc R U . . .
H11I H -0.7128 1.2699 2.2387 0.081 Uiso 1 1 calc R U . . .
C60 C -1.0490(12) 0.0149(11) 1.9057(6) 0.045(2) Uani 1 1 d . U . . .
H60A H -1.0680 -0.0414 1.9106 0.054 Uiso 1 1 calc R U . . .
H60B H -1.1119 0.0615 1.9142 0.054 Uiso 1 1 calc R U . . .
C44 C -0.3125(12) 0.1731(9) 2.2739(6) 0.043(2) Uani 1 1 d . U . . .
H44A H -0.3106 0.1375 2.2445 0.051 Uiso 1 1 calc R U . . .
H44B H -0.3744 0.1688 2.2947 0.051 Uiso 1 1 calc R U . . .
N7 N -0.5577(9) -0.1560(7) 1.8232(5) 0.035(2) Uani 1 1 d . U . . .
C54 C -0.0972(12) 0.1641(10) 2.3601(6) 0.045(2) Uani 1 1 d . U . . .
H54A H -0.0707 0.1003 2.3570 0.054 Uiso 1 1 calc R U . . .
H54B H -0.0939 0.1808 2.3941 0.054 Uiso 1 1 calc R U . . .
C72 C -1.0242(12) 0.1131(9) 1.8431(6) 0.039(2) Uani 1 1 d . U . . .
H72A H -0.9936 0.1391 1.8692 0.047 Uiso 1 1 calc R U . . .
H72B H -1.0982 0.1444 1.8430 0.047 Uiso 1 1 calc R U . . .
C63 C -0.9147(11) -0.2368(9) 1.7952(6) 0.037(2) Uani 1 1 d . U . . .
H63A H -0.9652 -0.2592 1.7773 0.045 Uiso 1 1 calc R U . . .
H63B H -0.9138 -0.2613 1.8279 0.045 Uiso 1 1 calc R U . . .
C21 C -0.0022(11) -0.1235(9) 1.6784(5) 0.035(2) Uani 1 1 d . U . . .
H21A H -0.0688 -0.1321 1.6932 0.042 Uiso 1 1 calc R U . . .
H21B H 0.0374 -0.1067 1.7043 0.042 Uiso 1 1 calc R U . . .
C5 C -0.6170(13) 1.2981(10) 2.5188(6) 0.049(3) Uani 1 1 d . U . . .
H5A H -0.6781 1.2852 2.5369 0.058 Uiso 1 1 calc R U . . .
H5B H -0.5571 1.2831 2.5392 0.058 Uiso 1 1 calc R U . . .
C46 C -0.4165(12) 0.3864(9) 2.2194(5) 0.040(2) Uani 1 1 d . U . . .
H46A H -0.4780 0.4084 2.2007 0.049 Uiso 1 1 calc R U . . .
H46B H -0.3536 0.3853 2.1980 0.049 Uiso 1 1 calc R U . . .
C26 C 0.3239(13) -0.1791(11) 1.4830(6) 0.046(3) Uani 1 1 d . U . . .
H26A H 0.3718 -0.1397 1.4831 0.055 Uiso 1 1 calc R U . . .
H26B H 0.3332 -0.2090 1.4513 0.055 Uiso 1 1 calc R U . . .
C40 C -0.3700(12) 0.3614(10) 2.4593(5) 0.041(3) Uani 1 1 d . U . . .
H40A H -0.3025 0.3699 2.4689 0.049 Uiso 1 1 calc R U . . .
H40B H -0.4030 0.3359 2.4868 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4465(12) -0.1159(10) 1.6169(6) 0.043(3) Uani 1 1 d . U . . .
H35A H 0.4185 -0.1383 1.6468 0.051 Uiso 1 1 calc R U . . .
H35B H 0.5162 -0.1072 1.6224 0.051 Uiso 1 1 calc R U . . .
C2 C -0.9079(13) 1.5872(11) 2.5430(6) 0.048(2) Uani 1 1 d . U . . .
H2A H -0.9178 1.6087 2.5768 0.058 Uiso 1 1 calc R U . . .
H2B H -0.9477 1.5422 2.5397 0.058 Uiso 1 1 calc R U . . .
C15 C -0.7370(13) 1.5254(11) 2.3315(6) 0.051(3) Uani 1 1 d . U . . .
H15A H -0.7968 1.5103 2.3170 0.062 Uiso 1 1 calc R U . . .
H15B H -0.7135 1.5684 2.3105 0.062 Uiso 1 1 calc R U . . .
C51 C -0.0245(11) 0.4461(10) 2.3173(6) 0.041(3) Uani 1 1 d . U . . .
H51A H -0.0230 0.4570 2.3522 0.049 Uiso 1 1 calc R U . . .
H51B H 0.0261 0.4740 2.2999 0.049 Uiso 1 1 calc R U . . .
C68 C -0.5414(12) -0.0192(9) 1.7808(6) 0.043(2) Uani 1 1 d . U . . .
H68A H -0.5294 0.0034 1.8125 0.051 Uiso 1 1 calc R U . . .
H68B H -0.4993 0.0038 1.7556 0.051 Uiso 1 1 calc R U . . .
C39 C -0.4407(12) 0.4498(10) 2.4464(5) 0.040(2) Uani 1 1 d . U . . .
H39A H -0.5042 0.4410 2.4326 0.048 Uiso 1 1 calc R U . . .
H39B H -0.4614 0.4871 2.4756 0.048 Uiso 1 1 calc R U . . .
C133 C -0.4382(13) 0.1769(10) 1.8020(6) 0.046(4) Uani 1 1 d . U . . .
H13I H -0.3646 0.1744 1.8055 0.069 Uiso 1 1 calc R U . . .
H13J H -0.4506 0.1187 1.8062 0.069 Uiso 1 1 calc R U . . .
H13K H -0.4806 0.2166 1.8265 0.069 Uiso 1 1 calc R U . . .
C47 C -0.4359(13) 0.5329(10) 2.2455(5) 0.043(2) Uani 1 1 d . U . . .
H47A H -0.4989 0.5492 2.2272 0.052 Uiso 1 1 calc R U . . .
H47B H -0.3759 0.5411 2.2246 0.052 Uiso 1 1 calc R U . . .
C66 C -0.5494(12) -0.2524(9) 1.8121(6) 0.043(2) Uani 1 1 d . U . . .
H66A H -0.5592 -0.2826 1.8426 0.051 Uiso 1 1 calc R U . . .
H66B H -0.4788 -0.2789 1.7978 0.051 Uiso 1 1 calc R U . . .
C142 C -0.1443(12) 0.6510(10) 1.8340(5) 0.044(4) Uani 1 1 d . U . . .
H14C H -0.2165 0.6545 1.8455 0.066 Uiso 1 1 calc R U . . .
H14D H -0.1232 0.7026 1.8451 0.066 Uiso 1 1 calc R U . . .
H14E H -0.0992 0.5988 1.8467 0.066 Uiso 1 1 calc R U . . .
N1 N -0.9391(11) 1.6342(9) 2.4577(5) 0.050(2) Uani 1 1 d . U . . .
N5 N -0.3516(10) 0.5777(8) 2.3178(4) 0.039(2) Uani 1 1 d . U . . .
N2 N -0.6888(10) 1.2565(9) 2.4419(5) 0.046(2) Uani 1 1 d . U . . .
C61 C -1.0831(12) -0.0159(10) 1.8227(6) 0.042(2) Uani 1 1 d . U . . .
H61A H -1.0754 0.0070 1.7900 0.051 Uiso 1 1 calc R U . . .
H61B H -1.1571 0.0039 1.8342 0.051 Uiso 1 1 calc R U . . .
C97 C -0.6602(11) 0.5948(9) 1.9198(5) 0.035(2) Uani 1 1 d . U . . .
H97A H -0.6719 0.6589 1.9214 0.042 Uiso 1 1 calc R U . . .
H97B H -0.6567 0.5777 1.8855 0.042 Uiso 1 1 calc R U . . .
C57 C -0.7058(7) -0.1319(7) 1.9610(6) 0.048(3) Uani 1 1 d . U . . .
H57A H -0.6597 -0.1329 1.9876 0.058 Uiso 1 1 calc R U . . .
H57B H -0.7205 -0.1901 1.9582 0.058 Uiso 1 1 calc R U . . .
C17 C -0.6110(13) 1.3032(10) 2.3629(6) 0.048(3) Uani 1 1 d . U . . .
H17A H -0.5535 1.3168 2.3800 0.058 Uiso 1 1 calc R U . . .
H17B H -0.5832 1.2804 2.3304 0.058 Uiso 1 1 calc R U . . .
C43 C -0.2177(12) 0.1387(10) 2.2997(5) 0.040(2) Uani 1 1 d . U . . .
H43A H -0.1564 0.1392 2.2776 0.048 Uiso 1 1 calc R U . . .
H43B H -0.2150 0.0774 2.3079 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0851(12) 0.0244(10) 1.6626(6) 0.040(2) Uani 1 1 d . U . . .
H20A H -0.0487 0.0462 1.6881 0.048 Uiso 1 1 calc R U . . .
H20B H -0.1510 0.0142 1.6774 0.048 Uiso 1 1 calc R U . . .
C30 C -0.0409(12) 0.1558(10) 1.5512(5) 0.040(2) Uani 1 1 d . U . . .
H30A H 0.0094 0.1900 1.5401 0.047 Uiso 1 1 calc R U . . .
H30B H -0.1104 0.1962 1.5548 0.047 Uiso 1 1 calc R U . . .
C143 C 0.0614(11) 0.5344(10) 1.6765(6) 0.045(4) Uani 1 1 d . U . . .
H14F H 0.0949 0.4882 1.6977 0.068 Uiso 1 1 calc R U . . .
H14G H 0.1094 0.5711 1.6676 0.068 Uiso 1 1 calc R U . . .
H14H H 0.0429 0.5085 1.6474 0.068 Uiso 1 1 calc R U . . .
C95 C -0.8512(12) 0.5753(10) 2.0275(6) 0.040(2) Uani 1 1 d . U . . .
H95A H -0.8668 0.6087 2.0582 0.048 Uiso 1 1 calc R U . . .
H95B H -0.9169 0.5812 2.0115 0.048 Uiso 1 1 calc R U . . .
O20 O -0.8775(9) -0.0530(8) 1.9349(4) 0.058(2) Uani 1 1 d . U . . .
C98 C -0.5543(11) 0.5546(9) 1.9398(5) 0.038(2) Uani 1 1 d . U . . .
H98A H -0.4977 0.5702 1.9194 0.045 Uiso 1 1 calc R U . . .
H98B H -0.5522 0.5764 1.9730 0.045 Uiso 1 1 calc R U . . .
C102 C -0.5396(11) 0.1489(10) 1.9808(5) 0.039(2) Uani 1 1 d . U . . .
H10G H -0.5196 0.0850 1.9764 0.047 Uiso 1 1 calc R U . . .
H10H H -0.5332 0.1620 2.0151 0.047 Uiso 1 1 calc R U . . .
C33 C 0.3093(12) 0.1139(10) 1.6248(6) 0.042(3) Uani 1 1 d . U . . .
H33A H 0.3177 0.1624 1.6454 0.051 Uiso 1 1 calc R U . . .
H33B H 0.3318 0.1248 1.5912 0.051 Uiso 1 1 calc R U . . .
O29 O -0.1270(10) 0.4035(8) 2.1390(4) 0.057(2) Uani 1 1 d . U . . .
C106 C -0.8444(11) 0.4008(9) 1.8423(5) 0.032(2) Uani 1 1 d . U . . .
H10I H -0.7800 0.3968 1.8216 0.039 Uiso 1 1 calc R U . . .
H10J H -0.9046 0.4264 1.8235 0.039 Uiso 1 1 calc R U . . .
C100 C -0.4146(12) 0.3254(10) 1.9296(5) 0.041(3) Uani 1 1 d . U . . .
H10K H -0.3409 0.2944 1.9314 0.050 Uiso 1 1 calc R U . . .
H10L H -0.4326 0.3231 1.8958 0.050 Uiso 1 1 calc R U . . .
C99 C -0.4285(11) 0.4165(9) 1.9449(5) 0.035(2) Uani 1 1 d . U . . .
H99A H -0.3823 0.4446 1.9245 0.042 Uiso 1 1 calc R U . . .
H99B H -0.4110 0.4195 1.9787 0.042 Uiso 1 1 calc R U . . .
O31 O -0.7941(8) 0.3084(7) 2.0413(4) 0.042(2) Uani 1 1 d . U . . .
C103 C -0.6728(11) 0.1415(9) 1.9230(5) 0.036(2) Uani 1 1 d . U . . .
H10M H -0.6150 0.1434 1.8990 0.043 Uiso 1 1 calc R U . . .
H10N H -0.6714 0.0796 1.9289 0.043 Uiso 1 1 calc R U . . .
C53 C -0.0269(12) 0.2105(10) 2.3269(6) 0.043(2) Uani 1 1 d . U . . .
H53A H 0.0464 0.1904 2.3349 0.052 Uiso 1 1 calc R U . . .
H53B H -0.0315 0.1952 2.2928 0.052 Uiso 1 1 calc R U . . .
N11 N -0.6529(10) 0.1819(8) 1.9692(4) 0.042(2) Uani 1 1 d . U . . .
C45 C -0.4155(12) 0.2999(10) 2.2349(5) 0.040(3) Uani 1 1 d . U . . .
H45A H -0.4172 0.2625 2.2066 0.048 Uiso 1 1 calc R U . . .
H45B H -0.4779 0.3008 2.2564 0.048 Uiso 1 1 calc R U . . .
C58 C -0.8086(7) -0.0624(7) 1.9716(6) 0.045(3) Uani 1 1 d . U . . .
H58A H -0.8437 -0.0778 2.0016 0.055 Uiso 1 1 calc R U . . .
H58B H -0.7918 -0.0056 1.9772 0.055 Uiso 1 1 calc R U . . .
C23 C 0.2299(11) -0.2792(10) 1.6207(6) 0.039(2) Uani 1 1 d . U . . .
H23A H 0.2038 -0.2955 1.5904 0.047 Uiso 1 1 calc R U . . .
H23B H 0.2268 -0.3252 1.6444 0.047 Uiso 1 1 calc R U . . .
C104 C -0.7696(12) 0.1815(10) 1.9023(5) 0.038(2) Uani 1 1 d . U . . .
H10O H -0.8282 0.1870 1.9269 0.046 Uiso 1 1 calc R U . . .
H10P H -0.7814 0.1453 1.8753 0.046 Uiso 1 1 calc R U . . .
C81 C -0.5663(14) 0.4825(12) 2.0996(6) 0.055(3) Uani 1 1 d . U . . .
H81A H -0.5596 0.4858 2.1347 0.066 Uiso 1 1 calc R U . . .
H81B H -0.6407 0.5035 2.0935 0.066 Uiso 1 1 calc R U . . .
C28 C 0.0763(12) -0.0278(10) 1.4606(5) 0.041(3) Uani 1 1 d . U . . .
H28A H 0.0338 -0.0702 1.4682 0.049 Uiso 1 1 calc R U . . .
H28B H 0.0512 0.0036 1.4313 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3757(12) 0.0278(9) 1.6418(5) 0.039(2) Uani 1 1 d . U . . .
H34A H 0.4467 0.0335 1.6472 0.046 Uiso 1 1 calc R U . . .
H34B H 0.3445 0.0099 1.6722 0.046 Uiso 1 1 calc R U . . .
C62 C -1.0545(12) -0.1152(10) 1.8198(6) 0.042(2) Uani 1 1 d . U . . .
H62A H -1.0601 -0.1394 1.8524 0.050 Uiso 1 1 calc R U . . .
H62B H -1.1028 -0.1358 1.7997 0.050 Uiso 1 1 calc R U . . .
C86 C -0.1166(15) 0.3176(12) 2.1507(6) 0.056(3) Uani 1 1 d . U . . .
H86A H -0.1790 0.3111 2.1705 0.067 Uiso 1 1 calc R U . . .
H86B H -0.0555 0.2982 2.1701 0.067 Uiso 1 1 calc R U . . .
C29 C -0.0424(12) 0.0834(11) 1.5103(6) 0.044(3) Uani 1 1 d . U . . .
H29A H -0.0866 0.0442 1.5218 0.052 Uiso 1 1 calc R U . . .
H29B H -0.0698 0.1116 1.4806 0.052 Uiso 1 1 calc R U . . .
C93 C -0.8236(12) 0.3621(9) 2.0842(5) 0.038(3) Uani 1 1 d . U . . .
H93A H -0.7611 0.3658 2.1008 0.046 Uiso 1 1 calc R U . . .
H93B H -0.8692 0.3368 2.1065 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3424(11) -0.2718(10) 1.6115(5) 0.040(2) Uani 1 1 d . U . . .
H24A H 0.3868 -0.3297 1.6021 0.048 Uiso 1 1 calc R U . . .
H24B H 0.3670 -0.2533 1.6417 0.048 Uiso 1 1 calc R U . . .
C101 C -0.4627(12) 0.1895(10) 1.9492(6) 0.041(2) Uani 1 1 d . U . . .
H10Q H -0.3902 0.1604 1.9554 0.049 Uiso 1 1 calc R U . . .
H10R H -0.4726 0.1819 1.9147 0.049 Uiso 1 1 calc R U . . .
C84 C -0.2731(14) 0.2333(12) 2.0979(7) 0.057(3) Uani 1 1 d . U . . .
H84A H -0.2720 0.2389 2.1332 0.068 Uiso 1 1 calc R U . . .
H84B H -0.2513 0.1704 2.0898 0.068 Uiso 1 1 calc R U . . .
C83 C -0.3843(14) 0.2646(11) 2.0854(7) 0.055(3) Uani 1 1 d . U . . .
H83A H -0.4279 0.2323 2.1044 0.066 Uiso 1 1 calc R U . . .
H83B H -0.3894 0.2523 2.0509 0.066 Uiso 1 1 calc R U . . .
N4 N 0.3543(10) -0.2052(8) 1.5710(5) 0.041(2) Uani 1 1 d . U . . .
C55 C -0.5038(13) -0.1466(11) 1.8661(6) 0.047(2) Uani 1 1 d . U . . .
H55A H -0.4947 -0.0864 1.8676 0.057 Uiso 1 1 calc R U . . .
H55B H -0.4337 -0.1862 1.8628 0.057 Uiso 1 1 calc R U . . .
C50 C -0.1656(12) 0.5805(10) 2.3093(6) 0.043(2) Uani 1 1 d . U . . .
H50A H -0.1675 0.5953 2.3439 0.052 Uiso 1 1 calc R U . . .
H50B H -0.1173 0.6103 2.2916 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0590(11) -0.2066(9) 1.6544(5) 0.036(2) Uani 1 1 d . U . . .
H22A H 0.0644 -0.2555 1.6771 0.043 Uiso 1 1 calc R U . . .
H22B H 0.0237 -0.2199 1.6261 0.043 Uiso 1 1 calc R U . . .
C19 C -0.1094(11) 0.0950(10) 1.6214(5) 0.038(2) Uani 1 1 d . U . . .
H19A H -0.1459 0.0722 1.5963 0.046 Uiso 1 1 calc R U . . .
H19B H -0.1572 0.1482 1.6354 0.046 Uiso 1 1 calc R U . . .
N9 N -0.1925(12) 0.2746(10) 2.0758(5) 0.059(2) Uani 1 1 d . U . . .
C87 C -0.1229(13) 0.4567(11) 2.1783(6) 0.049(3) Uani 1 1 d . U . . .
H87A H -0.0552 0.4351 2.1925 0.059 Uiso 1 1 calc R U . . .
H87B H -0.1779 0.4507 2.2029 0.059 Uiso 1 1 calc R U . . .
C18 C -0.6549(12) 1.2337(10) 2.3911(5) 0.045(2) Uani 1 1 d . U . . .
H18A H -0.7147 1.2234 2.3745 0.054 Uiso 1 1 calc R U . . .
H18B H -0.6009 1.1784 2.3899 0.054 Uiso 1 1 calc R U . . .
C31 C 0.0188(12) 0.1888(10) 1.6291(5) 0.041(3) Uani 1 1 d . U . . .
H31A H -0.0265 0.2470 1.6238 0.050 Uiso 1 1 calc R U . . .
H31B H 0.0100 0.1748 1.6635 0.050 Uiso 1 1 calc R U . . .
C85 C -0.1026(14) 0.2589(13) 2.1036(6) 0.058(2) Uani 1 1 d . U . . .
H85A H -0.0431 0.2692 2.0831 0.069 Uiso 1 1 calc R U . . .
H85B H -0.0854 0.1970 2.1129 0.069 Uiso 1 1 calc R U . . .
C56 C -0.5553(12) -0.1648(10) 1.9116(6) 0.043(2) Uani 1 1 d . U . . .
H56A H -0.5576 -0.2268 1.9119 0.051 Uiso 1 1 calc R U . . .
H56B H -0.5142 -0.1544 1.9384 0.051 Uiso 1 1 calc R U . . .
C94 C -0.8821(11) 0.4540(9) 2.0686(5) 0.038(2) Uani 1 1 d . U . . .
H94A H -0.9439 0.4504 2.0514 0.046 Uiso 1 1 calc R U . . .
H94B H -0.9049 0.4927 2.0971 0.046 Uiso 1 1 calc R U . . .
C42 C -0.2735(11) 0.1550(9) 2.3837(5) 0.039(2) Uani 1 1 d . U . . .
H42A H -0.2371 0.0954 2.3923 0.047 Uiso 1 1 calc R U . . .
H42B H -0.3405 0.1523 2.3708 0.047 Uiso 1 1 calc R U . . .
C96 C -0.7735(11) 0.6117(9) 1.9949(5) 0.035(2) Uani 1 1 d . U . . .
H96A H -0.8011 0.6751 1.9916 0.042 Uiso 1 1 calc R U . . .
H96B H -0.7071 0.6028 2.0106 0.042 Uiso 1 1 calc R U . . .
C8 C -0.8669(12) 1.2249(10) 2.4434(6) 0.048(2) Uani 1 1 d . U . . .
H8A H -0.8650 1.2311 2.4080 0.057 Uiso 1 1 calc R U . . .
H8B H -0.9044 1.1794 2.4521 0.057 Uiso 1 1 calc R U . . .
C9 C -1.0294(12) 1.3311(10) 2.4577(6) 0.048(3) Uani 1 1 d . U . . .
H9A H -1.0646 1.2882 2.4728 0.058 Uiso 1 1 calc R U . . .
H9B H -1.0378 1.3301 2.4227 0.058 Uiso 1 1 calc R U . . .
C52 C 0.0042(12) 0.3471(10) 2.3065(6) 0.044(3) Uani 1 1 d . U . . .
H52A H -0.0016 0.3366 2.2719 0.052 Uiso 1 1 calc R U . . .
H52B H 0.0771 0.3224 2.3140 0.052 Uiso 1 1 calc R U . . .
C1 C -0.9446(13) 1.6607(11) 2.5095(6) 0.049(2) Uani 1 1 d . U . . .
H1A H -1.0174 1.6898 2.5196 0.059 Uiso 1 1 calc R U . . .
H1B H -0.9022 1.7038 2.5128 0.059 Uiso 1 1 calc R U . . .
C48 C -0.4486(13) 0.5896(10) 2.2896(6) 0.046(2) Uani 1 1 d . U . . .
H48A H -0.5056 0.5774 2.3112 0.055 Uiso 1 1 calc R U . . .
H48B H -0.4697 0.6511 2.2800 0.055 Uiso 1 1 calc R U . . .
C6 C -0.5925(14) 1.2435(12) 2.4715(6) 0.053(3) Uani 1 1 d . U . . .
H6A H -0.5357 1.2609 2.4522 0.064 Uiso 1 1 calc R U . . .
H6B H -0.5685 1.1813 2.4793 0.064 Uiso 1 1 calc R U . . .
C12 C -1.0462(8) 1.6394(5) 2.4408(5) 0.051(2) Uani 1 1 d D U . . .
H12J H -1.0408 1.6294 2.4055 0.062 Uiso 1 1 calc R U . . .
H12K H -1.0901 1.6985 2.4475 0.062 Uiso 1 1 calc R U . . .
C3 C -0.7540(14) 1.4963(12) 2.5658(6) 0.054(3) Uani 1 1 d . U . . .
H3A H -0.7969 1.4545 2.5744 0.065 Uiso 1 1 calc R U . . .
H3B H -0.7501 1.5306 2.5950 0.065 Uiso 1 1 calc R U . . .
C88 C -0.1351(13) 0.5480(11) 2.1681(6) 0.051(2) Uani 1 1 d . U . . .
H88A H -0.1284 0.5804 2.1976 0.061 Uiso 1 1 calc R U . . .
H88B H -0.0813 0.5560 2.1434 0.061 Uiso 1 1 calc R U . . .
C13 C -0.8810(13) 1.6894(8) 2.4264(3) 0.053(3) Uani 1 1 d D U . . .
H13A H -0.8145 1.6908 2.4402 0.063 Uiso 1 1 calc R U . . .
H13B H -0.9234 1.7498 2.4249 0.063 Uiso 1 1 calc R U . . .
C27 C 0.1867(13) -0.0739(11) 1.4519(6) 0.046(3) Uani 1 1 d . U . . .
H27A H 0.1959 -0.1085 1.4216 0.056 Uiso 1 1 calc R U . . .
H27B H 0.2301 -0.0311 1.4484 0.056 Uiso 1 1 calc R U . . .
C67 C -0.5116(12) -0.1201(10) 1.7799(6) 0.045(2) Uani 1 1 d . U . . .
H67A H -0.5364 -0.1417 1.7506 0.054 Uiso 1 1 calc R U . . .
H67B H -0.4350 -0.1409 1.7785 0.054 Uiso 1 1 calc R U . . .
C7 C -0.7602(13) 1.1992(11) 2.4591(6) 0.052(2) Uani 1 1 d . U . . .
H7A H -0.7288 1.1390 2.4477 0.063 Uiso 1 1 calc R U . . .
H7B H -0.7637 1.1989 2.4947 0.063 Uiso 1 1 calc R U . . .
C59 C -0.9663(13) 0.0211(11) 1.9406(6) 0.050(3) Uani 1 1 d . U . . .
H59A H -0.9430 0.0754 1.9347 0.059 Uiso 1 1 calc R U . . .
H59B H -0.9971 0.0236 1.9741 0.059 Uiso 1 1 calc R U . . .
C11 C -1.0996(8) 1.5718(5) 2.4656(5) 0.051(3) Uani 1 1 d D U . . .
H11J H -1.1052 1.5812 2.5009 0.061 Uiso 1 1 calc R U . . .
H11K H -1.1707 1.5797 2.4546 0.061 Uiso 1 1 calc R U . . .
C79 C -0.4847(14) 0.6820(12) 2.0622(6) 0.060(3) Uani 1 1 d . U . . .
H79A H -0.5167 0.7435 2.0711 0.071 Uiso 1 1 calc R U . . .
H79B H -0.4929 0.6756 2.0274 0.071 Uiso 1 1 calc R U . . .
C77 C -0.2815(16) 0.6474(12) 1.9864(7) 0.062(3) Uani 1 1 d . U . . .
H77A H -0.3418 0.6319 1.9727 0.074 Uiso 1 1 calc R U . . .
H77B H -0.2497 0.6802 1.9619 0.074 Uiso 1 1 calc R U . . .
C10 C -1.0801(13) 1.4177(11) 2.4771(6) 0.050(3) Uani 1 1 d . U . . .
H10S H -1.1556 1.4286 2.4733 0.060 Uiso 1 1 calc R U . . .
H10T H -1.0700 1.4193 2.5120 0.060 Uiso 1 1 calc R U . . .
C41 C -0.2952(13) 0.2188(10) 2.4322(6) 0.047(3) Uani 1 1 d . U . . .
H41A H -0.3351 0.1945 2.4577 0.056 Uiso 1 1 calc R U . . .
H41B H -0.2285 0.2232 2.4447 0.056 Uiso 1 1 calc R U . . .
C80 C -0.5488(15) 0.6273(12) 2.0886(7) 0.060(3) Uani 1 1 d . U . . .
H80A H -0.5464 0.6332 2.1239 0.072 Uiso 1 1 calc R U . . .
H80B H -0.6221 0.6443 2.0802 0.072 Uiso 1 1 calc R U . . .
C82 C -0.5282(13) 0.3895(11) 2.0823(6) 0.055(3) Uani 1 1 d . U . . .
H82A H -0.5716 0.3528 2.0977 0.066 Uiso 1 1 calc R U . . .
H82B H -0.5310 0.3857 2.0470 0.066 Uiso 1 1 calc R U . . .
C65 C -0.6296(12) -0.2664(9) 1.7775(6) 0.041(2) Uani 1 1 d . U . . .
H65A H -0.6266 -0.2302 1.7487 0.049 Uiso 1 1 calc R U . . .
H65B H -0.6131 -0.3281 1.7669 0.049 Uiso 1 1 calc R U . . .
C90 C -0.3587(14) 0.7054(12) 2.1191(6) 0.058(2) Uani 1 1 d . U . . .
H90A H -0.4130 0.6922 2.1420 0.070 Uiso 1 1 calc R U . . .
H90B H -0.3714 0.7695 2.1169 0.070 Uiso 1 1 calc R U . . .
C78 C -0.3188(16) 0.7048(12) 2.0312(6) 0.062(3) Uani 1 1 d . U . . .
H78A H -0.2583 0.7217 2.0438 0.074 Uiso 1 1 calc R U . . .
H78B H -0.3676 0.7587 2.0215 0.074 Uiso 1 1 calc R U . . .
C74 C -0.1096(15) 0.2918(12) 1.9925(7) 0.063(3) Uani 1 1 d . U . . .
H74A H -0.0419 0.2865 2.0065 0.076 Uiso 1 1 calc R U . . .
H74B H -0.0963 0.2682 1.9591 0.076 Uiso 1 1 calc R U . . .
C14 C -0.8606(14) 1.6469(9) 2.3753(3) 0.057(3) Uani 1 1 d D U . . .
H14A H -0.8407 1.6878 2.3517 0.068 Uiso 1 1 calc R U . . .
H14B H -0.9238 1.6310 2.3652 0.068 Uiso 1 1 calc R U . . .
C125 C -1.1213(13) 0.8219(12) 2.3211(6) 0.053(4) Uani 1 1 d . U . . .
H12G H -1.0671 0.8144 2.3440 0.080 Uiso 1 1 calc R U . . .
H12H H -1.1681 0.7841 2.3298 0.080 Uiso 1 1 calc R U . . .
H12I H -1.1608 0.8826 2.3219 0.080 Uiso 1 1 calc R U . . .
C49 C -0.2654(12) 0.6081(11) 2.2925(6) 0.045(2) Uani 1 1 d . U . . .
H49A H -0.2614 0.5898 2.2583 0.054 Uiso 1 1 calc R U . . .
H49B H -0.2842 0.6725 2.2934 0.054 Uiso 1 1 calc R U . . .
C73 C -0.1723(16) 0.2409(13) 2.0214(7) 0.065(3) Uani 1 1 d . U . . .
H73A H -0.1352 0.1787 2.0205 0.078 Uiso 1 1 calc R U . . .
H73B H -0.2397 0.2460 2.0070 0.078 Uiso 1 1 calc R U . . .
C144 C -0.2699(10) 0.7897(9) 1.6750(6) 0.043(3) Uani 1 1 d . U . . .
H14I H -0.2820 0.7680 1.6435 0.065 Uiso 1 1 calc R U . . .
H14J H -0.2382 0.8394 1.6707 0.065 Uiso 1 1 calc R U . . .
H14K H -0.3361 0.8080 1.6941 0.065 Uiso 1 1 calc R U . . .
C75 C -0.1046(14) 0.4388(12) 1.9640(6) 0.059(3) Uani 1 1 d . U . . .
H75A H -0.0509 0.4515 1.9841 0.071 Uiso 1 1 calc R U . . .
H75B H -0.0688 0.4079 1.9345 0.071 Uiso 1 1 calc R U . . .
C76 C -0.1709(16) 0.5181(12) 1.9510(7) 0.063(3) Uani 1 1 d . U . . .
H76A H -0.2308 0.5070 1.9348 0.076 Uiso 1 1 calc R U . . .
H76B H -0.1329 0.5504 1.9288 0.076 Uiso 1 1 calc R U . . .
Bi3B Bi -0.64264(8) 0.83183(7) 2.33104(4) 0.0290(3) Uani 0.5011(11) 1 d . U P A
2
Bi8B Bi -0.91575(8) 1.01768(7) 2.08975(4) 0.0322(3) Uani 0.5072(11) 1 d . U P A
2
Bi2A Bi -0.70803(7) 0.72247(6) 2.22763(4) 0.0334(2) Uani 0.5999(14) 1 d . U P A
1
Bi6A Bi -0.84665(9) 1.13819(7) 2.20820(5) 0.0328(3) Uani 0.4868(14) 1 d . U P A
1
Bi5A Bi -0.75843(9) 1.04954(8) 2.30073(4) 0.0347(3) Uani 0.5062(15) 1 d . U P A
1
Bi0A Bi -0.81990(8) 0.82983(7) 2.11494(4) 0.0304(3) Uani 0.4992(15) 1 d . U P A
1
Bi7B Bi -1.0283(5) 1.0164(5) 2.2151(3) 0.0313(15) Uani 0.0712(12) 1 d . U P A 2
Bi9B Bi -0.6182(4) 0.9187(4) 2.11368(19) 0.0280(12) Uani 0.0963(11) 1 d . U P A
2
Bi1B Bi -0.5288(5) 0.8272(4) 2.2003(3) 0.0300(14) Uani 0.0798(11) 1 d . U P A 2
Bi4B Bi -0.9423(5) 0.9260(5) 2.3095(3) 0.0303(14) Uani 0.0711(11) 1 d . U P A 2
C0AA C -1.1232(14) -0.1460(13) 1.9862(7) 0.059(3) Uani 1 1 d . U . . .
C5AA C -1.1501(15) -0.1870(13) 1.9426(7) 0.062(3) Uani 1 1 d . U . . .
H5AA H -1.1106 -0.2413 1.9299 0.074 Uiso 1 1 calc R U . . .
C1AA C -1.1887(14) -0.0755(12) 2.0071(7) 0.058(3) Uani 1 1 d . U . . .
H1AA H -1.1717 -0.0549 2.0368 0.069 Uiso 1 1 calc R U . . .
C4AA C -1.2423(14) -0.1373(13) 1.9207(7) 0.061(3) Uani 1 1 d . U . . .
H4AA H -1.2567 -0.1536 1.8895 0.074 Uiso 1 1 calc R U . . .
C3AA C -1.3092(15) -0.0670(13) 1.9443(7) 0.066(3) Uani 1 1 d . U . . .
H3AA H -1.3745 -0.0426 1.9319 0.079 Uiso 1 1 calc R U . . .
C2AA C -1.2812(15) -0.0304(14) 1.9872(7) 0.069(3) Uani 1 1 d . U . . .
H2AA H -1.3229 0.0216 2.0015 0.082 Uiso 1 1 calc R U . . .
C6AA C -1.0254(17) -0.1914(14) 2.0071(7) 0.079(5) Uani 1 1 d . U . . .
H6AA H -1.0389 -0.2371 2.0285 0.119 Uiso 1 1 calc R U . . .
H6AB H -0.9986 -0.1496 2.0254 0.119 Uiso 1 1 calc R U . . .
H6AC H -0.9740 -0.2173 1.9812 0.119 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
Bi9 Bi10 3.0612(7) . ?
Bi9 Bi8 2.9599(7) . ?
Bi9 Nb2 3.0093(11) . ?
Bi9 Ga1 3.2582(16) . ?
Bi3 Bi2 3.0526(7) . ?
Bi3 Bi1 3.0877(7) . ?
Bi3 Nb2 2.9415(10) . ?
Bi3 Ga1 3.0163(16) . ?
Bi2 Bi1 3.0401(7) . ?
Bi2 Bi5 3.5828(7) . ?
Bi2 Nb1 2.9898(10) . ?
Bi2 Ga1 3.1725(15) . ?
Bi4 Bi5 3.0809(7) . ?
Bi4 Bi6 3.0894(7) . ?
Bi4 Nb2 2.9849(11) . ?
Bi4 Ga1 3.0940(17) . ?
Bi10 Bi1 3.0013(6) . ?
Bi10 Nb1 3.0037(11) . ?
Bi10 Ga1 3.0799(17) . ?
Bi8 Bi7 3.0433(7) . ?
Bi8 Nb2 2.9702(10) . ?
Bi8 Ga1 3.1985(15) . ?
Bi7 Bi6 3.0340(7) . ?
Bi7 Nb1 2.9636(11) . ?
Bi7 Ga1 3.0870(16) . ?
Bi5 Bi6 3.0348(7) . ?
Bi5 Nb1 2.9993(11) . ?
Bi5 Ga1 3.1366(16) . ?
Bi7A Bi8A 3.0738(12) . ?
Bi7A Nb4 2.9658(12) . ?
Bi7A Ga2 3.0756(16) . ?
Bi7A Bi6A 3.1694(14) . ?
Bi1A Bi3A 3.1307(12) . ?
Bi1A Nb3 2.9456(12) . ?
Bi1A Ga2 3.0802(16) . ?
Bi1A Bi2A 2.9288(11) . ?
Bi9A Bi8A 2.9964(12) . ?
Bi9A Nb3 2.9886(12) . ?
Bi9A Ga2 3.0832(17) . ?
Bi9A Bi0A 2.9110(14) . ?
Bi4A Bi3A 2.9630(12) . ?
Bi4A Nb4 2.9648(13) . ?
Bi4A Ga2 3.0699(18) . ?
Bi4A Bi5A 3.1468(14) . ?
Bi2B Bi0B 2.9853(17) . ?
Bi2B Nb4 2.9571(15) . ?
Bi2B Ga2 3.213(2) . ?
Bi2B Bi1B 3.310(7) . ?
Bi5B Nb3 3.0345(15) . ?
Bi5B Ga2 3.143(2) . ?
Bi5B Bi3B 2.9605(16) . ?
Bi5B Bi4B 3.262(8) . ?
Bi0B Nb4 2.9570(15) . ?
Bi0B Ga2 3.224(2) . ?
Bi0B Bi8B 3.4602(15) . ?
Bi0B Bi9B 3.383(6) . ?
Bi6B Nb3 3.0166(14) . ?
Bi6B Ga2 3.1124(19) . ?
Bi6B Bi8B 3.4938(16) . ?
Bi6B Bi7B 3.182(8) . ?
Bi3A Bi2A 3.0344(15) . ?
Nb2 Ga1 2.6603(19) . ?
Nb2 C130 2.350(12) . ?
Nb2 C129 2.410(12) . ?
Nb2 C131 2.394(12) . ?
Nb2 C127 2.332(13) . ?
Nb2 C132 2.348(13) . ?
Nb2 C128 2.392(12) . ?
Nb1 Ga1 2.640(2) . ?
Nb1 C141 2.364(12) . ?
Nb1 C136 2.384(13) . ?
Nb1 C137 2.382(14) . ?
Nb1 C140 2.320(14) . ?
Nb1 C139 2.339(14) . ?
Nb1 C138 2.441(15) . ?
Bi8A Bi6A 3.4760(17) . ?
Bi8A Bi0A 3.4847(16) . ?
Nb4 Ga2 2.646(2) . ?
Nb4 C120 2.327(13) . ?
Nb4 C121 2.361(16) . ?
Nb4 C123 2.354(13) . ?
Nb4 C118 2.394(13) . ?
Nb4 C122 2.361(14) . ?
Nb4 C119 2.441(14) . ?
Nb4 Bi7B 2.848(8) . ?
Nb4 Bi4B 2.906(8) . ?
Nb3 Ga2 2.657(2) . ?
Nb3 C114 2.396(13) . ?
Nb3 C112 2.356(13) . ?
Nb3 C110 2.407(15) . ?
Nb3 C109 2.320(14) . ?
Nb3 C111 2.390(15) . ?
Nb3 C113 2.431(14) . ?
Nb3 Bi6A 2.9311(14) . ?
Nb3 Bi5A 2.9461(15) . ?
Nb3 Bi9B 2.916(6) . ?
Nb3 Bi1B 2.964(7) . ?
Ga2 Bi2A 3.1123(18) . ?
Ga2 Bi5A 3.195(2) . ?
Ga2 Bi0A 3.132(2) . ?
Ga2 Bi7B 3.175(7) . ?
K4 O24 2.804(10) . ?
K4 O23 2.862(10) . ?
K4 O22 2.761(10) . ?
K4 O19 2.856(11) . ?
K4 O21 2.872(11) . ?
K4 N8 3.053(12) . ?
K4 N7 2.946(11) . ?
K4 O20 2.850(12) . ?
K2 O11 2.788(10) . ?
K2 O7 2.910(10) . ?
K2 O9 2.817(10) . ?
K2 O8 2.814(10) . ?
K2 N3 3.029(11) . ?
K2 O12 2.876(11) . ?
K2 O10 2.801(10) . ?
K2 N4 3.056(12) . ?
K6 O35 2.820(9) . ?
K6 O34 2.917(10) . ?
K6 O32 2.860(10) . ?
K6 O33 2.753(10) . ?
K6 O36 2.838(10) . ?
K6 N12 2.929(12) . ?
K6 O31 2.865(11) . ?
K6 N11 2.967(13) . ?
K5 O26 2.867(13) . ?
K5 O30 2.866(12) . ?
K5 O25 2.814(11) . ?
K5 O27 2.827(12) . ?
K5 N10 3.011(15) . ?
K5 O28 2.820(12) . ?
K5 O29 2.772(12) . ?
K5 N9 2.969(15) . ?
K3 O16 2.793(10) . ?
K3 O13 2.846(10) . ?
K3 O15 2.845(10) . ?
K3 O18 2.807(10) . ?
K3 O14 2.872(10) . ?
K3 O17 2.862(11) . ?
K3 N6 2.947(13) . ?
K3 N5 2.991(12) . ?
K1 O2 2.847(12) . ?
K1 O6 2.876(10) . ?
K1 O1 2.822(11) . ?
K1 O5 2.791(12) . ?
K1 O4 2.864(11) . ?
K1 O3 2.846(12) . ?
K1 N1 3.005(14) . ?
K1 N2 2.989(13) . ?
O35 C107 1.427(17) . ?
O35 C106 1.445(16) . ?
O24 C71 1.421(16) . ?
O24 C70 1.374(18) . ?
O2 C4 1.421(18) . ?
O2 C5 1.422(19) . ?
O34 C100 1.489(19) . ?
O34 C101 1.408(18) . ?
O11 C32 1.403(16) . ?
O11 C33 1.443(18) . ?
C130 H130 0.9300 . ?
C130 C129 1.460(15) . ?
C130 C131 1.400(16) . ?
O6 C16 1.435(19) . ?
O6 C17 1.401(18) . ?
O16 C46 1.411(17) . ?
O16 C47 1.399(18) . ?
C129 C128 1.372(17) . ?
C129 C134 1.484(17) . ?
C131 C135 1.482(16) . ?
C131 C132 1.389(18) . ?
O13 C38 1.472(18) . ?
O13 C39 1.341(18) . ?
C114 H114 0.9300 . ?
C114 C109 1.457(19) . ?
C114 C113 1.292(19) . ?
C127 C132 1.475(16) . ?
C127 C128 1.379(17) . ?
C127 C133 1.49(2) . ?
O23 C69 1.413(15) . ?
O23 C68 1.435(18) . ?
O1 C2 1.414(18) . ?
O1 C3 1.362(19) . ?
O22 C64 1.426(18) . ?
O22 C65 1.430(17) . ?
O32 C95 1.380(17) . ?
O32 C94 1.439(18) . ?
O15 C44 1.430(17) . ?
O15 C45 1.451(17) . ?
O7 C21 1.424(16) . ?
O7 C20 1.397(16) . ?
O5 C15 1.413(19) . ?
O5 C14 1.525(18) . ?
C120 H120 0.9300 . ?
C120 C121 1.41(2) . ?
C120 C119 1.363(17) . ?
O18 C53 1.451(18) . ?
O18 C52 1.363(19) . ?
C141 H141 0.9300 . ?
C141 C136 1.293(16) . ?
C141 C140 1.450(19) . ?
C135 H13C 0.9600 . ?
C135 H13D 0.9600 . ?
C135 H13E 0.9600 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 C91 1.48(2) . ?
C92 O31 1.438(17) . ?
O9 C26 1.393(17) . ?
O9 C27 1.413(18) . ?
O8 C23 1.446(16) . ?
O8 C22 1.457(17) . ?
C132 H132 0.9300 . ?
O26 C77 1.39(2) . ?
O26 C76 1.49(2) . ?
C136 C137 1.401(18) . ?
C136 C142 1.506(19) . ?
O30 C89 1.40(2) . ?
O30 C88 1.41(2) . ?
C121 C122 1.38(2) . ?
C121 C126 1.52(2) . ?
C112 H112 0.9300 . ?
C112 C111 1.377(19) . ?
C112 C113 1.465(17) . ?
C110 H110 0.9300 . ?
C110 C109 1.439(18) . ?
C110 C111 1.40(2) . ?
O33 C98 1.394(17) . ?
O33 C99 1.498(16) . ?
C137 H137 0.9300 . ?
C137 C138 1.41(2) . ?
O4 C11 1.393(13) . ?
O4 C10 1.40(2) . ?
C123 C118 1.422(19) . ?
C123 C122 1.434(17) . ?
C123 C124 1.50(2) . ?
O36 C105 1.423(16) . ?
O36 C104 1.424(17) . ?
C140 C139 1.501(18) . ?
C140 C143 1.502(19) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.440(19) . ?
O19 C57 1.336(17) . ?
O19 C56 1.397(17) . ?
N3 C30 1.413(18) . ?
N3 C19 1.498(19) . ?
N3 C31 1.528(19) . ?
C109 C116 1.49(2) . ?
O21 C63 1.389(16) . ?
O21 C62 1.454(17) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.47(2) . ?
C128 H128 0.9300 . ?
C118 H118 0.9300 . ?
C118 C119 1.421(19) . ?
O12 C35 1.412(17) . ?
O12 C34 1.404(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.46(2) . ?
O25 C74 1.37(2) . ?
O25 C75 1.50(2) . ?
C108 H10A 0.9700 . ?
C108 H10B 0.9700 . ?
C108 C107 1.555(19) . ?
C108 N12 1.479(18) . ?
C139 H139 0.9300 . ?
C139 C138 1.311(18) . ?
C122 H122 0.9300 . ?
C107 H10C 0.9700 . ?
C107 H10D 0.9700 . ?
C105 H10E 0.9700 . ?
C105 H10F 0.9700 . ?
C105 C106 1.46(2) . ?
N12 C97 1.475(18) . ?
N12 C96 1.489(17) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.41(2) . ?
C116 H11A 0.9600 . ?
C116 H11B 0.9600 . ?
C116 H11C 0.9600 . ?
C111 C117 1.632(19) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.50(2) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 C90 1.55(2) . ?
C124 H12A 0.9600 . ?
C124 H12B 0.9600 . ?
C124 H12C 0.9600 . ?
C138 C144 1.531(19) . ?
O14 C40 1.392(17) . ?
O14 C41 1.423(17) . ?
O27 C81 1.54(2) . ?
O27 C80 1.38(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.49(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.54(2) . ?
C25 N4 1.455(19) . ?
N10 C79 1.50(2) . ?
N10 C90 1.53(2) . ?
N10 C78 1.38(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 N5 1.467(18) . ?
C119 C125 1.53(2) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 N11 1.50(2) . ?
C115 H11D 0.9600 . ?
C115 H11E 0.9600 . ?
C115 H11F 0.9600 . ?
C115 C113 1.544(19) . ?
C126 H12D 0.9600 . ?
C126 H12E 0.9600 . ?
C126 H12F 0.9600 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.514(19) . ?
O3 C8 1.390(18) . ?
O3 C9 1.424(19) . ?
O17 C51 1.424(17) . ?
O17 C50 1.503(18) . ?
N6 C54 1.49(2) . ?
N6 C43 1.520(19) . ?
N6 C42 1.450(19) . ?
O10 C28 1.454(17) . ?
O10 C29 1.434(17) . ?
O28 C83 1.50(2) . ?
O28 C82 1.37(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.48(2) . ?
C36 N4 1.45(2) . ?
C134 H13F 0.9600 . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
N8 C60 1.424(19) . ?
N8 C72 1.438(18) . ?
N8 C61 1.46(2) . ?
C117 H11G 0.9600 . ?
C117 H11H 0.9600 . ?
C117 H11I 0.9600 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C59 1.50(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.45(2) . ?
N7 C66 1.504(17) . ?
N7 C55 1.43(2) . ?
N7 C67 1.46(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C53 1.54(2) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.475(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.52(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.40(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C39 1.51(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.47(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.52(2) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C67 1.52(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C133 H13I 0.9600 . ?
C133 H13J 0.9600 . ?
C133 H13K 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.47(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C65 1.50(2) . ?
C142 H14C 0.9600 . ?
C142 H14D 0.9600 . ?
C142 H14E 0.9600 . ?
N1 C1 1.47(2) . ?
N1 C12 1.481(18) . ?
N1 C13 1.50(2) . ?
N5 C48 1.49(2) . ?
N5 C49 1.45(2) . ?
N2 C18 1.446(19) . ?
N2 C6 1.51(2) . ?
N2 C7 1.49(2) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.50(2) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.508(19) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.518(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.52(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.56(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.59(2) . ?
C143 H14F 0.9600 . ?
C143 H14G 0.9600 . ?
C143 H14H 0.9600 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.51(2) . ?
O20 C58 1.371(18) . ?
O20 C59 1.425(19) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C102 H10G 0.9700 . ?
C102 H10H 0.9700 . ?
C102 N11 1.496(19) . ?
C102 C101 1.53(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.50(2) . ?
O29 C86 1.35(2) . ?
O29 C87 1.367(19) . ?
C106 H10I 0.9700 . ?
C106 H10J 0.9700 . ?
C100 H10K 0.9700 . ?
C100 H10L 0.9700 . ?
C100 C99 1.44(2) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
O31 C93 1.415(17) . ?
C103 H10M 0.9700 . ?
C103 H10N 0.9700 . ?
C103 N11 1.472(19) . ?
C103 C104 1.42(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.50(2) . ?
C104 H10O 0.9700 . ?
C104 H10P 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 C82 1.48(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.45(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C85 1.55(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C93 C94 1.522(19) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 N4 1.54(2) . ?
C101 H10Q 0.9700 . ?
C101 H10R 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C83 1.48(2) . ?
C84 N9 1.45(2) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.43(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.38(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
N9 C85 1.41(2) . ?
N9 C73 1.56(2) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.42(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.62(2) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.45(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.43(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C12 H12J 0.9700 . ?
C12 H12K 0.9700 . ?
C12 C11 1.524(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.524(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C11 H11J 0.9700 . ?
C11 H11K 0.9700 . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.48(3) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.50(2) . ?
C10 H10S 0.9700 . ?
C10 H10T 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C73 1.46(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C125 H12G 0.9600 . ?
C125 H12H 0.9600 . ?
C125 H12I 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C144 H14I 0.9600 . ?
C144 H14J 0.9600 . ?
C144 H14K 0.9600 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.39(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
Bi8B Bi7B 3.636(8) . ?
Bi6A Bi5A 3.0340(17) . ?
Bi7B Bi4B 3.077(11) . ?
Bi9B Bi1B 2.920(9) . ?
C0AA C5AA 1.45(3) . ?
C0AA C1AA 1.32(2) . ?
C0AA C6AA 1.45(3) . ?
C5AA H5AA 0.9300 . ?
C5AA C4AA 1.43(3) . ?
C1AA H1AA 0.9300 . ?
C1AA C2AA 1.39(3) . ?
C4AA H4AA 0.9300 . ?
C4AA C3AA 1.36(2) . ?
C3AA H3AA 0.9300 . ?
C3AA C2AA 1.41(3) . ?
C2AA H2AA 0.9300 . ?
C6AA H6AA 0.9600 . ?
C6AA H6AB 0.9600 . ?
C6AA H6AC 0.9600 . ?

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
Bi10 Bi9 Ga1 58.24(3) . . ?
Bi8 Bi9 Bi10 101.781(19) . . ?
Bi8 Bi9 Nb2 59.67(2) . . ?
Bi8 Bi9 Ga1 61.69(3) . . ?
Nb2 Bi9 Bi10 105.91(2) . . ?
Nb2 Bi9 Ga1 50.04(4) . . ?
Bi2 Bi3 Bi1 59.349(16) . . ?
Nb2 Bi3 Bi2 115.76(3) . . ?
Nb2 Bi3 Bi1 111.87(2) . . ?
Nb2 Bi3 Ga1 53.02(4) . . ?
Ga1 Bi3 Bi2 63.03(3) . . ?
Ga1 Bi3 Bi1 80.90(3) . . ?
Bi3 Bi2 Bi5 92.813(17) . . ?
Bi3 Bi2 Ga1 57.92(3) . . ?
Bi1 Bi2 Bi3 60.900(16) . . ?
Bi1 Bi2 Bi5 134.017(18) . . ?
Bi1 Bi2 Ga1 79.18(3) . . ?
Nb1 Bi2 Bi3 108.05(3) . . ?
Nb1 Bi2 Bi1 96.99(2) . . ?
Nb1 Bi2 Bi5 53.38(2) . . ?
Nb1 Bi2 Ga1 50.64(4) . . ?
Ga1 Bi2 Bi5 54.93(3) . . ?
Bi5 Bi4 Bi6 58.923(16) . . ?
Bi5 Bi4 Ga1 61.06(3) . . ?
Bi6 Bi4 Ga1 81.89(3) . . ?
Nb2 Bi4 Bi5 112.39(3) . . ?
Nb2 Bi4 Bi6 114.54(2) . . ?
Nb2 Bi4 Ga1 51.87(4) . . ?
Bi9 Bi10 Ga1 64.09(3) . . ?
Bi1 Bi10 Bi9 89.878(18) . . ?
Bi1 Bi10 Nb1 97.53(2) . . ?
Bi1 Bi10 Ga1 81.26(3) . . ?
Nb1 Bi10 Bi9 112.55(3) . . ?
Nb1 Bi10 Ga1 51.43(4) . . ?
Bi9 Bi8 Bi7 99.44(2) . . ?
Bi9 Bi8 Nb2 60.99(2) . . ?
Bi9 Bi8 Ga1 63.75(3) . . ?
Bi7 Bi8 Ga1 59.22(3) . . ?
Nb2 Bi8 Bi7 109.08(3) . . ?
Nb2 Bi8 Ga1 50.93(4) . . ?
Bi2 Bi1 Bi3 59.752(16) . . ?
Bi10 Bi1 Bi3 97.691(18) . . ?
Bi10 Bi1 Bi2 82.251(17) . . ?
Bi8 Bi7 Ga1 62.89(3) . . ?
Bi6 Bi7 Bi8 84.217(19) . . ?
Bi6 Bi7 Ga1 82.90(3) . . ?
Nb1 Bi7 Bi8 112.99(3) . . ?
Nb1 Bi7 Bi6 99.77(2) . . ?
Nb1 Bi7 Ga1 51.70(4) . . ?
Bi4 Bi5 Bi2 96.414(18) . . ?
Bi4 Bi5 Ga1 59.68(3) . . ?
Bi6 Bi5 Bi2 137.757(19) . . ?
Bi6 Bi5 Bi4 60.678(16) . . ?
Bi6 Bi5 Ga1 82.07(3) . . ?
Nb1 Bi5 Bi2 53.14(2) . . ?
Nb1 Bi5 Bi4 109.84(3) . . ?
Nb1 Bi5 Bi6 98.96(2) . . ?
Nb1 Bi5 Ga1 50.92(4) . . ?
Ga1 Bi5 Bi2 55.87(3) . . ?
Bi7 Bi6 Bi4 96.731(19) . . ?
Bi7 Bi6 Bi5 79.650(18) . . ?
Bi5 Bi6 Bi4 60.399(16) . . ?
Bi8A Bi7A Ga2 79.40(4) . . ?
Bi8A Bi7A Bi6A 67.64(3) . . ?
Nb4 Bi7A Bi8A 107.74(3) . . ?
Nb4 Bi7A Ga2 51.91(4) . . ?
Nb4 Bi7A Bi6A 112.58(3) . . ?
Ga2 Bi7A Bi6A 61.76(4) . . ?
Nb3 Bi1A Bi3A 107.17(3) . . ?
Nb3 Bi1A Ga2 52.26(4) . . ?
Ga2 Bi1A Bi3A 78.69(4) . . ?
Bi2A Bi1A Bi3A 59.99(3) . . ?
Bi2A Bi1A Nb3 114.47(3) . . ?
Bi2A Bi1A Ga2 62.33(4) . . ?
Bi8A Bi9A Ga2 80.48(4) . . ?
Nb3 Bi9A Bi8A 100.58(3) . . ?
Nb3 Bi9A Ga2 51.87(4) . . ?
Bi0A Bi9A Bi8A 72.28(3) . . ?
Bi0A Bi9A Nb3 114.51(4) . . ?
Bi0A Bi9A Ga2 62.92(4) . . ?
Bi3A Bi4A Nb4 101.49(3) . . ?
Bi3A Bi4A Ga2 81.47(4) . . ?
Bi3A Bi4A Bi5A 80.29(3) . . ?
Nb4 Bi4A Ga2 51.98(4) . . ?
Nb4 Bi4A Bi5A 112.26(4) . . ?
Ga2 Bi4A Bi5A 61.84(4) . . ?
Bi0B Bi2B Ga2 62.55(4) . . ?
Bi0B Bi2B Bi1B 89.51(13) . . ?
Nb4 Bi2B Bi0B 59.68(4) . . ?
Nb4 Bi2B Ga2 50.58(4) . . ?
Nb4 Bi2B Bi1B 110.95(12) . . ?
Ga2 Bi2B Bi1B 60.38(11) . . ?
Nb3 Bi5B Ga2 50.90(4) . . ?
Nb3 Bi5B Bi4B 112.43(14) . . ?
Ga2 Bi5B Bi4B 61.94(14) . . ?
Bi3B Bi5B Nb3 97.28(4) . . ?
Bi3B Bi5B Ga2 80.88(5) . . ?
Bi3B Bi5B Bi4B 77.69(13) . . ?
Bi2B Bi0B Ga2 62.18(4) . . ?
Bi2B Bi0B Bi8B 134.18(5) . . ?
Bi2B Bi0B Bi9B 89.34(10) . . ?
Nb4 Bi0B Bi2B 59.69(4) . . ?
Nb4 Bi0B Ga2 50.47(4) . . ?
Nb4 Bi0B Bi8B 88.97(4) . . ?
Nb4 Bi0B Bi9B 109.88(10) . . ?
Ga2 Bi0B Bi8B 72.15(4) . . ?
Ga2 Bi0B Bi9B 59.41(10) . . ?
Bi9B Bi0B Bi8B 69.68(9) . . ?
Nb3 Bi6B Ga2 51.35(4) . . ?
Nb3 Bi6B Bi8B 99.69(4) . . ?
Nb3 Bi6B Bi7B 111.36(13) . . ?
Ga2 Bi6B Bi8B 72.98(4) . . ?
Ga2 Bi6B Bi7B 60.58(13) . . ?
Bi7B Bi6B Bi8B 65.80(15) . . ?
Bi4A Bi3A Bi1A 100.26(3) . . ?
Bi4A Bi3A Bi2A 79.44(3) . . ?
Bi2A Bi3A Bi1A 56.70(3) . . ?
Bi3 Nb2 Bi9 93.31(3) . . ?
Bi3 Nb2 Bi4 86.93(3) . . ?
Bi3 Nb2 Bi8 132.38(4) . . ?
Bi4 Nb2 Bi9 131.07(4) . . ?
Bi8 Nb2 Bi9 59.34(2) . . ?
Bi8 Nb2 Bi4 85.22(3) . . ?
Ga1 Nb2 Bi9 69.84(4) . . ?
Ga1 Nb2 Bi3 64.93(4) . . ?
Ga1 Nb2 Bi4 66.18(4) . . ?
Ga1 Nb2 Bi8 68.98(4) . . ?
C130 Nb2 Bi9 124.8(3) . . ?
C130 Nb2 Bi3 132.7(3) . . ?
C130 Nb2 Bi4 86.8(3) . . ?
C130 Nb2 Bi8 93.6(3) . . ?
C130 Nb2 Ga1 148.3(3) . . ?
C130 Nb2 C129 35.7(4) . . ?
C130 Nb2 C131 34.3(4) . . ?
C130 Nb2 C128 61.6(4) . . ?
C129 Nb2 Bi9 145.9(3) . . ?
C129 Nb2 Bi3 97.0(3) . . ?
C129 Nb2 Bi4 82.0(3) . . ?
C129 Nb2 Bi8 128.0(3) . . ?
C129 Nb2 Ga1 143.4(3) . . ?
C131 Nb2 Bi9 91.2(3) . . ?
C131 Nb2 Bi3 142.8(3) . . ?
C131 Nb2 Bi4 116.9(3) . . ?
C131 Nb2 Bi8 80.5(3) . . ?
C131 Nb2 Ga1 149.2(3) . . ?
C131 Nb2 C129 61.7(4) . . ?
C127 Nb2 Bi9 88.4(3) . . ?
C127 Nb2 Bi3 79.6(3) . . ?
C127 Nb2 Bi4 139.2(3) . . ?
C127 Nb2 Bi8 131.5(3) . . ?
C127 Nb2 Ga1 136.2(3) . . ?
C127 Nb2 C130 75.2(4) . . ?
C127 Nb2 C129 61.9(4) . . ?
C127 Nb2 C131 63.7(4) . . ?
C127 Nb2 C132 36.7(4) . . ?
C127 Nb2 C128 33.9(4) . . ?
C132 Nb2 Bi9 73.5(3) . . ?
C132 Nb2 Bi3 113.6(3) . . ?
C132 Nb2 Bi4 148.7(3) . . ?
C132 Nb2 Bi8 96.1(3) . . ?
C132 Nb2 Ga1 143.1(3) . . ?
C132 Nb2 C130 62.0(4) . . ?
C132 Nb2 C129 72.6(4) . . ?
C132 Nb2 C131 34.0(4) . . ?
C132 Nb2 C128 61.2(4) . . ?
C128 Nb2 Bi9 122.0(3) . . ?
C128 Nb2 Bi3 75.1(3) . . ?
C128 Nb2 Bi4 105.4(3) . . ?
C128 Nb2 Bi8 151.7(3) . . ?
C128 Nb2 Ga1 139.3(3) . . ?
C128 Nb2 C129 33.2(4) . . ?
C128 Nb2 C131 71.3(4) . . ?
Bi2 Nb1 Bi10 83.06(3) . . ?
Bi2 Nb1 Bi5 73.49(3) . . ?
Bi7 Nb1 Bi2 133.95(4) . . ?
Bi7 Nb1 Bi10 86.60(3) . . ?
Bi7 Nb1 Bi5 81.36(3) . . ?
Bi5 Nb1 Bi10 132.47(4) . . ?
Ga1 Nb1 Bi2 68.27(4) . . ?
Ga1 Nb1 Bi10 65.78(4) . . ?
Ga1 Nb1 Bi7 66.56(4) . . ?
Ga1 Nb1 Bi5 67.23(4) . . ?
C141 Nb1 Bi2 78.1(3) . . ?
C141 Nb1 Bi10 98.9(3) . . ?
C141 Nb1 Bi7 147.9(3) . . ?
C141 Nb1 Bi5 115.2(3) . . ?
C141 Nb1 Ga1 144.2(3) . . ?
C141 Nb1 C136 31.6(4) . . ?
C141 Nb1 C137 59.2(4) . . ?
C141 Nb1 C138 71.3(5) . . ?
C136 Nb1 Bi2 100.1(3) . . ?
C136 Nb1 Bi10 79.3(3) . . ?
C136 Nb1 Bi7 121.8(3) . . ?
C136 Nb1 Bi5 144.4(3) . . ?
C136 Nb1 Ga1 144.0(3) . . ?
C136 Nb1 C138 61.0(5) . . ?
C137 Nb1 Bi2 134.2(3) . . ?
C137 Nb1 Bi10 87.6(3) . . ?
C137 Nb1 Bi7 89.7(3) . . ?
C137 Nb1 Bi5 137.7(4) . . ?
C137 Nb1 Ga1 144.4(3) . . ?
C137 Nb1 C136 34.2(4) . . ?
C137 Nb1 C138 33.9(5) . . ?
C140 Nb1 Bi2 82.1(3) . . ?
C140 Nb1 Bi10 134.7(4) . . ?
C140 Nb1 Bi7 132.5(3) . . ?
C140 Nb1 Bi5 82.7(4) . . ?
C140 Nb1 Ga1 142.3(3) . . ?
C140 Nb1 C141 36.1(5) . . ?
C140 Nb1 C136 61.7(5) . . ?
C140 Nb1 C137 73.3(5) . . ?
C140 Nb1 C139 37.6(4) . . ?
C140 Nb1 C138 62.8(5) . . ?
C139 Nb1 Bi2 116.9(3) . . ?
C139 Nb1 Bi10 146.6(3) . . ?
C139 Nb1 Bi7 95.6(3) . . ?
C139 Nb1 Bi5 80.6(4) . . ?
C139 Nb1 Ga1 144.8(4) . . ?
C139 Nb1 C141 62.9(5) . . ?
C139 Nb1 C136 71.3(5) . . ?
C139 Nb1 C137 59.1(5) . . ?
C139 Nb1 C138 31.8(4) . . ?
C138 Nb1 Bi2 144.7(3) . . ?
C138 Nb1 Bi10 118.3(3) . . ?
C138 Nb1 Bi7 78.2(4) . . ?
C138 Nb1 Bi5 104.0(4) . . ?
C138 Nb1 Ga1 144.5(4) . . ?
Bi7A Bi8A Bi6A 57.49(3) . . ?
Bi7A Bi8A Bi0A 72.82(3) . . ?
Bi9A Bi8A Bi7A 100.74(3) . . ?
Bi9A Bi8A Bi6A 79.17(3) . . ?
Bi9A Bi8A Bi0A 52.72(3) . . ?
Bi6A Bi8A Bi0A 100.41(4) . . ?
Bi0B Nb4 Bi2B 60.63(4) . . ?
Ga2 Nb4 Bi4A 66.06(5) . . ?
Ga2 Nb4 Bi2B 69.72(5) . . ?
Ga2 Nb4 Bi0B 70.00(5) . . ?
Ga2 Nb4 Bi7B 70.51(16) . . ?
Ga2 Nb4 Bi4B 72.70(15) . . ?
C120 Nb4 Bi4A 87.5(4) . . ?
C120 Nb4 Bi2B 89.2(3) . . ?
C120 Nb4 Bi0B 123.8(3) . . ?
C120 Nb4 Ga2 145.3(3) . . ?
C120 Nb4 C121 34.9(5) . . ?
C120 Nb4 C123 74.5(5) . . ?
C120 Nb4 C118 60.7(4) . . ?
C120 Nb4 C122 61.3(5) . . ?
C120 Nb4 C119 33.1(4) . . ?
C120 Nb4 Bi7B 126.1(3) . . ?
C120 Nb4 Bi4B 87.2(4) . . ?
C121 Nb4 Bi4A 119.6(4) . . ?
C121 Nb4 Bi2B 76.8(3) . . ?
C121 Nb4 Bi0B 89.8(4) . . ?
C121 Nb4 Ga2 146.2(3) . . ?
C121 Nb4 C118 71.9(5) . . ?
C121 Nb4 C119 60.7(5) . . ?
C121 Nb4 Bi7B 142.5(4) . . ?
C121 Nb4 Bi4B 121.8(4) . . ?
C123 Nb4 Bi4A 133.4(3) . . ?
C123 Nb4 Bi2B 131.3(3) . . ?
C123 Nb4 Bi0B 90.9(3) . . ?
C123 Nb4 Ga2 140.0(3) . . ?
C123 Nb4 C121 63.5(5) . . ?
C123 Nb4 C118 34.8(5) . . ?
C123 Nb4 C122 35.4(4) . . ?
C123 Nb4 C119 62.7(5) . . ?
C123 Nb4 Bi7B 81.1(4) . . ?
C123 Nb4 Bi4B 119.7(3) . . ?
C118 Nb4 Bi4A 98.9(3) . . ?
C118 Nb4 Bi2B 147.9(3) . . ?
C118 Nb4 Bi0B 125.5(3) . . ?
C118 Nb4 Ga2 141.9(3) . . ?
C118 Nb4 C119 34.2(5) . . ?
C118 Nb4 Bi7B 71.8(4) . . ?
C118 Nb4 Bi4B 86.1(4) . . ?
C122 Nb4 Bi4A 147.9(4) . . ?
C122 Nb4 Bi2B 96.5(3) . . ?
C122 Nb4 Bi0B 75.5(3) . . ?
C122 Nb4 Ga2 145.3(4) . . ?
C122 Nb4 C121 34.1(5) . . ?
C122 Nb4 C118 60.6(5) . . ?
C122 Nb4 C119 71.0(5) . . ?
C122 Nb4 Bi7B 115.5(4) . . ?
C122 Nb4 Bi4B 141.9(4) . . ?
C119 Nb4 Bi4A 78.6(4) . . ?
C119 Nb4 Bi2B 120.6(3) . . ?
C119 Nb4 Bi0B 146.4(4) . . ?
C119 Nb4 Ga2 143.6(4) . . ?
C119 Nb4 Bi7B 93.0(4) . . ?
C119 Nb4 Bi4B 70.9(4) . . ?
Bi7B Nb4 Bi2B 140.19(16) . . ?
Bi7B Nb4 Bi0B 103.54(16) . . ?
Bi7B Nb4 Bi4B 64.6(2) . . ?
Bi4B Nb4 Bi2B 104.50(14) . . ?
Bi4B Nb4 Bi0B 142.66(15) . . ?
Bi1A Nb3 Bi5A 91.09(4) . . ?
Ga2 Nb3 Bi1A 66.48(4) . . ?
Ga2 Nb3 Bi6A 69.83(5) . . ?
Ga2 Nb3 Bi5A 69.31(5) . . ?
Ga2 Nb3 Bi9B 71.85(12) . . ?
Ga2 Nb3 Bi1B 71.19(13) . . ?
C114 Nb3 Bi1A 77.0(3) . . ?
C114 Nb3 Ga2 142.4(3) . . ?
C114 Nb3 C110 62.2(5) . . ?
C114 Nb3 C113 31.0(5) . . ?
C114 Nb3 Bi6A 147.7(3) . . ?
C114 Nb3 Bi5A 121.5(3) . . ?
C114 Nb3 Bi9B 89.9(4) . . ?
C114 Nb3 Bi1B 71.2(4) . . ?
C112 Nb3 Bi1A 133.1(3) . . ?
C112 Nb3 Ga2 146.1(3) . . ?
C112 Nb3 C114 60.6(4) . . ?
C112 Nb3 C110 62.7(5) . . ?
C112 Nb3 C111 33.7(5) . . ?
C112 Nb3 C113 35.6(4) . . ?
C112 Nb3 Bi6A 90.9(3) . . ?
C112 Nb3 Bi5A 126.7(3) . . ?
C112 Nb3 Bi9B 87.2(4) . . ?
C112 Nb3 Bi1B 120.9(3) . . ?
C110 Nb3 Bi1A 115.1(3) . . ?
C110 Nb3 Ga2 142.3(3) . . ?
C110 Nb3 C113 72.2(5) . . ?
C110 Nb3 Bi6A 92.5(3) . . ?
C110 Nb3 Bi5A 73.0(3) . . ?
C110 Nb3 Bi9B 145.9(4) . . ?
C110 Nb3 Bi1B 121.2(3) . . ?
C109 Nb3 Bi1A 82.6(3) . . ?
C109 Nb3 Ga2 139.2(4) . . ?
C109 Nb3 C114 35.9(5) . . ?
C109 Nb3 C112 74.7(5) . . ?
C109 Nb3 C110 35.4(4) . . ?
C109 Nb3 C111 61.2(5) . . ?
C109 Nb3 C113 61.2(5) . . ?
C109 Nb3 Bi6A 127.0(3) . . ?
C109 Nb3 Bi5A 86.2(3) . . ?
C109 Nb3 Bi9B 124.9(3) . . ?
C109 Nb3 Bi1B 86.2(4) . . ?
C111 Nb3 Bi1A 143.0(3) . . ?
C111 Nb3 Ga2 148.2(3) . . ?
C111 Nb3 C114 69.4(5) . . ?
C111 Nb3 C110 34.0(5) . . ?
C111 Nb3 C113 59.8(5) . . ?
C111 Nb3 Bi6A 78.5(3) . . ?
C111 Nb3 Bi5A 93.6(3) . . ?
C111 Nb3 Bi9B 120.5(4) . . ?
C111 Nb3 Bi1B 140.6(3) . . ?
C113 Nb3 Bi1A 97.6(3) . . ?
C113 Nb3 Ga2 145.1(4) . . ?
C113 Nb3 Bi6A 125.8(3) . . ?
C113 Nb3 Bi5A 144.5(4) . . ?
C113 Nb3 Bi9B 73.9(4) . . ?
C113 Nb3 Bi1B 86.2(3) . . ?
Bi6A Nb3 Bi1A 134.67(5) . . ?
Bi6A Nb3 Bi5A 62.16(4) . . ?
Bi9B Nb3 Bi1B 59.53(17) . . ?
Bi3 Ga1 Bi9 87.14(4) . . ?
Bi3 Ga1 Bi2 59.04(3) . . ?
Bi3 Ga1 Bi4 83.69(4) . . ?
Bi3 Ga1 Bi10 97.54(5) . . ?
Bi3 Ga1 Bi8 120.96(5) . . ?
Bi3 Ga1 Bi7 178.75(6) . . ?
Bi3 Ga1 Bi5 103.11(4) . . ?
Bi2 Ga1 Bi9 120.93(5) . . ?
Bi2 Ga1 Bi8 174.91(6) . . ?
Bi4 Ga1 Bi9 118.36(5) . . ?
Bi4 Ga1 Bi2 105.23(4) . . ?
Bi4 Ga1 Bi8 79.67(4) . . ?
Bi4 Ga1 Bi5 59.27(3) . . ?
Bi10 Ga1 Bi9 57.68(3) . . ?
Bi10 Ga1 Bi2 78.90(4) . . ?
Bi10 Ga1 Bi4 175.67(6) . . ?
Bi10 Ga1 Bi8 96.17(4) . . ?
Bi10 Ga1 Bi7 83.15(4) . . ?
Bi10 Ga1 Bi5 124.20(5) . . ?
Bi8 Ga1 Bi9 54.56(3) . . ?
Bi7 Ga1 Bi9 92.37(4) . . ?
Bi7 Ga1 Bi2 122.16(5) . . ?
Bi7 Ga1 Bi4 95.54(4) . . ?
Bi7 Ga1 Bi8 57.88(3) . . ?
Bi7 Ga1 Bi5 77.29(4) . . ?
Bi5 Ga1 Bi9 168.76(5) . . ?
Bi5 Ga1 Bi2 69.20(3) . . ?
Bi5 Ga1 Bi8 115.07(5) . . ?
Nb2 Ga1 Bi9 60.12(4) . . ?
Nb2 Ga1 Bi3 62.05(4) . . ?
Nb2 Ga1 Bi2 120.77(6) . . ?
Nb2 Ga1 Bi4 61.95(4) . . ?
Nb2 Ga1 Bi10 114.96(6) . . ?
Nb2 Ga1 Bi8 60.09(4) . . ?
Nb2 Ga1 Bi7 116.72(5) . . ?
Nb2 Ga1 Bi5 120.59(6) . . ?
Nb1 Ga1 Bi9 117.17(6) . . ?
Nb1 Ga1 Bi3 119.50(6) . . ?
Nb1 Ga1 Bi2 61.10(4) . . ?
Nb1 Ga1 Bi4 120.18(6) . . ?
Nb1 Ga1 Bi10 62.80(4) . . ?
Nb1 Ga1 Bi8 117.84(5) . . ?
Nb1 Ga1 Bi7 61.74(4) . . ?
Nb1 Ga1 Bi5 61.85(4) . . ?
Nb1 Ga1 Nb2 177.13(7) . . ?
Bi7A Ga2 Bi1A 179.30(7) . . ?
Bi7A Ga2 Bi9A 98.78(5) . . ?
Bi7A Ga2 Bi2A 123.87(6) . . ?
Bi7A Ga2 Bi5A 96.17(5) . . ?
Bi7A Ga2 Bi0A 78.01(4) . . ?
Bi1A Ga2 Bi9A 80.52(4) . . ?
Bi1A Ga2 Bi2A 56.45(3) . . ?
Bi1A Ga2 Bi5A 84.14(5) . . ?
Bi1A Ga2 Bi0A 101.61(5) . . ?
Bi9A Ga2 Bi2A 102.75(5) . . ?
Bi9A Ga2 Bi5A 120.08(6) . . ?
Bi9A Ga2 Bi0A 55.85(4) . . ?
Bi4A Ga2 Bi7A 81.65(4) . . ?
Bi4A Ga2 Bi1A 99.05(5) . . ?
Bi4A Ga2 Bi9A 179.38(6) . . ?
Bi4A Ga2 Bi2A 76.63(4) . . ?
Bi4A Ga2 Bi5A 60.27(4) . . ?
Bi4A Ga2 Bi0A 123.89(6) . . ?
Bi5B Ga2 Bi7B 94.66(15) . . ?
Bi6B Ga2 Bi5B 75.05(5) . . ?
Bi6B Ga2 Bi7B 60.79(15) . . ?
Nb4 Ga2 Bi7A 61.91(4) . . ?
Nb4 Ga2 Bi1A 118.46(6) . . ?
Nb4 Ga2 Bi9A 117.84(6) . . ?
Nb4 Ga2 Bi4A 61.97(4) . . ?
Nb4 Ga2 Bi5B 117.52(6) . . ?
Nb4 Ga2 Bi6B 117.81(6) . . ?
Nb4 Ga2 Nb3 179.72(9) . . ?
Nb4 Ga2 Bi2A 62.15(4) . . ?
Nb4 Ga2 Bi5A 120.39(6) . . ?
Nb4 Ga2 Bi0A 62.26(5) . . ?
Nb4 Ga2 Bi7B 57.72(16) . . ?
Nb3 Ga2 Bi7A 118.37(6) . . ?
Nb3 Ga2 Bi1A 61.26(4) . . ?
Nb3 Ga2 Bi9A 62.23(4) . . ?
Nb3 Ga2 Bi4A 117.96(6) . . ?
Nb3 Ga2 Bi5B 62.43(5) . . ?
Nb3 Ga2 Bi6B 62.47(5) . . ?
Nb3 Ga2 Bi2A 117.58(6) . . ?
Nb3 Ga2 Bi5A 59.62(5) . . ?
Nb3 Ga2 Bi0A 117.78(6) . . ?
Nb3 Ga2 Bi7B 122.54(16) . . ?
Bi2A Ga2 Bi5A 115.41(6) . . ?
Bi2A Ga2 Bi0A 72.92(5) . . ?
Bi0A Ga2 Bi5A 171.66(6) . . ?
O24 K4 O23 59.2(3) . . ?
O24 K4 O19 125.4(3) . . ?
O24 K4 O21 96.0(3) . . ?
O24 K4 N8 61.2(3) . . ?
O24 K4 N7 118.8(3) . . ?
O24 K4 O20 102.7(3) . . ?
O23 K4 O21 120.0(3) . . ?
O23 K4 N8 119.8(3) . . ?
O23 K4 N7 60.6(3) . . ?
O22 K4 O24 137.3(3) . . ?
O22 K4 O23 100.1(3) . . ?
O22 K4 O19 93.5(3) . . ?
O22 K4 O21 60.3(3) . . ?
O22 K4 N8 118.3(3) . . ?
O22 K4 N7 63.6(3) . . ?
O22 K4 O20 113.5(3) . . ?
O19 K4 O23 101.4(3) . . ?
O19 K4 O21 133.1(3) . . ?
O19 K4 N8 118.9(3) . . ?
O19 K4 N7 58.9(3) . . ?
O21 K4 N8 59.3(3) . . ?
O21 K4 N7 122.9(3) . . ?
N7 K4 N8 177.5(4) . . ?
O20 K4 O23 140.7(4) . . ?
O20 K4 O19 58.5(3) . . ?
O20 K4 O21 94.8(3) . . ?
O20 K4 N8 61.1(3) . . ?
O20 K4 N7 116.9(4) . . ?
O11 K2 O7 97.4(3) . . ?
O11 K2 O9 136.9(3) . . ?
O11 K2 O8 120.5(3) . . ?
O11 K2 N3 60.0(3) . . ?
O11 K2 O12 60.5(3) . . ?
O11 K2 O10 98.8(3) . . ?
O11 K2 N4 118.3(3) . . ?
O7 K2 N3 60.8(3) . . ?
O7 K2 N4 119.7(3) . . ?
O9 K2 O7 121.4(3) . . ?
O9 K2 N3 121.4(3) . . ?
O9 K2 O12 97.4(3) . . ?
O9 K2 N4 60.0(3) . . ?
O8 K2 O7 59.5(3) . . ?
O8 K2 O9 96.8(3) . . ?
O8 K2 N3 119.7(3) . . ?
O8 K2 O12 95.8(3) . . ?
O8 K2 N4 60.6(3) . . ?
N3 K2 N4 178.2(4) . . ?
O12 K2 O7 134.5(3) . . ?
O12 K2 N3 120.1(3) . . ?
O12 K2 N4 58.2(3) . . ?
O10 K2 O7 97.2(3) . . ?
O10 K2 O9 61.2(3) . . ?
O10 K2 O8 135.2(3) . . ?
O10 K2 N3 60.7(3) . . ?
O10 K2 O12 123.7(3) . . ?
O10 K2 N4 120.6(3) . . ?
O35 K6 O34 139.7(3) . . ?
O35 K6 O32 96.4(3) . . ?
O35 K6 O36 60.7(3) . . ?
O35 K6 N12 61.0(3) . . ?
O35 K6 O31 116.6(3) . . ?
O35 K6 N11 120.1(3) . . ?
O34 K6 N12 119.1(3) . . ?
O34 K6 N11 60.6(3) . . ?
O32 K6 O34 119.5(3) . . ?
O32 K6 N12 61.0(3) . . ?
O32 K6 O31 57.1(3) . . ?
O32 K6 N11 117.8(3) . . ?
O33 K6 O35 101.7(3) . . ?
O33 K6 O34 59.7(3) . . ?
O33 K6 O32 95.8(3) . . ?
O33 K6 O36 124.3(3) . . ?
O33 K6 N12 59.9(3) . . ?
O33 K6 O31 134.0(3) . . ?
O33 K6 N11 120.0(3) . . ?
O36 K6 O34 98.5(3) . . ?
O36 K6 O32 135.7(3) . . ?
O36 K6 N12 120.7(3) . . ?
O36 K6 O31 97.4(3) . . ?
O36 K6 N11 60.5(3) . . ?
N12 K6 N11 178.7(3) . . ?
O31 K6 O34 99.2(3) . . ?
O31 K6 N12 117.4(3) . . ?
O31 K6 N11 61.6(3) . . ?
O26 K5 N10 59.0(4) . . ?
O26 K5 N9 119.0(4) . . ?
O30 K5 O26 93.7(4) . . ?
O30 K5 N10 62.0(4) . . ?
O30 K5 N9 119.3(4) . . ?
O25 K5 O26 61.0(4) . . ?
O25 K5 O30 134.3(4) . . ?
O25 K5 O27 121.5(4) . . ?
O25 K5 N10 118.6(4) . . ?
O25 K5 O28 101.1(4) . . ?
O25 K5 N9 59.3(4) . . ?
O27 K5 O26 99.4(4) . . ?
O27 K5 O30 98.5(3) . . ?
O27 K5 N10 59.3(4) . . ?
O27 K5 N9 121.4(4) . . ?
O28 K5 O26 142.2(4) . . ?
O28 K5 O30 118.9(3) . . ?
O28 K5 O27 59.6(3) . . ?
O28 K5 N10 118.0(4) . . ?
O28 K5 N9 63.0(4) . . ?
O29 K5 O26 112.5(4) . . ?
O29 K5 O30 58.8(3) . . ?
O29 K5 O25 94.4(3) . . ?
O29 K5 O27 140.9(3) . . ?
O29 K5 N10 119.3(4) . . ?
O29 K5 O28 101.3(4) . . ?
O29 K5 N9 61.7(4) . . ?
N9 K5 N10 177.9(4) . . ?
O16 K3 O13 100.2(3) . . ?
O16 K3 O15 59.4(3) . . ?
O16 K3 O18 135.7(3) . . ?
O16 K3 O14 119.3(3) . . ?
O16 K3 O17 95.9(3) . . ?
O16 K3 N6 118.8(4) . . ?
O16 K3 N5 61.0(3) . . ?
O13 K3 O14 58.4(3) . . ?
O13 K3 O17 99.9(3) . . ?
O13 K3 N6 117.6(3) . . ?
O13 K3 N5 62.1(3) . . ?
O15 K3 O13 139.3(3) . . ?
O15 K3 O14 98.8(3) . . ?
O15 K3 O17 116.0(3) . . ?
O15 K3 N6 60.7(3) . . ?
O15 K3 N5 119.2(3) . . ?
O18 K3 O13 118.9(3) . . ?
O18 K3 O15 96.5(3) . . ?
O18 K3 O14 99.5(3) . . ?
O18 K3 O17 59.6(3) . . ?
O18 K3 N6 61.7(3) . . ?
O18 K3 N5 118.7(3) . . ?
O14 K3 N6 60.3(3) . . ?
O14 K3 N5 119.4(3) . . ?
O17 K3 O14 140.1(3) . . ?
O17 K3 N6 120.1(3) . . ?
O17 K3 N5 60.3(3) . . ?
N6 K3 N5 179.6(4) . . ?
O2 K1 O6 93.2(3) . . ?
O2 K1 O4 142.0(3) . . ?
O2 K1 N1 118.1(4) . . ?
O2 K1 N2 60.7(3) . . ?
O6 K1 N1 120.3(3) . . ?
O6 K1 N2 60.6(3) . . ?
O1 K1 O2 61.5(3) . . ?
O1 K1 O6 137.7(3) . . ?
O1 K1 O4 95.3(3) . . ?
O1 K1 O3 116.9(3) . . ?
O1 K1 N1 58.9(3) . . ?
O1 K1 N2 119.7(3) . . ?
O5 K1 O2 109.5(4) . . ?
O5 K1 O6 59.9(3) . . ?
O5 K1 O1 95.2(3) . . ?
O5 K1 O4 101.8(3) . . ?
O5 K1 O3 143.8(4) . . ?
O5 K1 N1 62.0(4) . . ?
O5 K1 N2 118.7(4) . . ?
O4 K1 O6 121.6(3) . . ?
O4 K1 N1 59.7(4) . . ?
O4 K1 N2 120.8(4) . . ?
O3 K1 O2 100.8(3) . . ?
O3 K1 O6 99.9(3) . . ?
O3 K1 O4 61.2(3) . . ?
O3 K1 N1 119.7(4) . . ?
O3 K1 N2 60.6(3) . . ?
N2 K1 N1 178.7(4) . . ?
C107 O35 K6 117.1(8) . . ?
C107 O35 C106 109.1(10) . . ?
C106 O35 K6 115.2(7) . . ?
C71 O24 K4 116.1(8) . . ?
C70 O24 K4 116.1(7) . . ?
C70 O24 C71 113.6(11) . . ?
C4 O2 K1 110.2(8) . . ?
C4 O2 C5 115.0(12) . . ?
C5 O2 K1 113.2(10) . . ?
C100 O34 K6 108.5(7) . . ?
C101 O34 K6 114.5(8) . . ?
C101 O34 C100 111.0(10) . . ?
C32 O11 K2 117.0(9) . . ?
C32 O11 C33 112.2(11) . . ?
C33 O11 K2 113.4(8) . . ?
Nb2 C130 H130 121.8 . . ?
C129 C130 Nb2 74.4(7) . . ?
C129 C130 H130 120.5 . . ?
C131 C130 Nb2 74.6(7) . . ?
C131 C130 H130 120.5 . . ?
C131 C130 C129 119.1(11) . . ?
C16 O6 K1 112.7(8) . . ?
C17 O6 K1 115.8(8) . . ?
C17 O6 C16 111.8(12) . . ?
C46 O16 K3 116.5(8) . . ?
C47 O16 K3 119.2(9) . . ?
C47 O16 C46 112.4(11) . . ?
C130 C129 Nb2 69.9(6) . . ?
C130 C129 C134 117.8(11) . . ?
C128 C129 Nb2 72.7(7) . . ?
C128 C129 C130 118.1(10) . . ?
C128 C129 C134 123.4(10) . . ?
C134 C129 Nb2 136.2(9) . . ?
C130 C131 Nb2 71.1(7) . . ?
C130 C131 C135 119.3(11) . . ?
C135 C131 Nb2 132.1(9) . . ?
C132 C131 Nb2 71.1(7) . . ?
C132 C131 C130 120.3(10) . . ?
C132 C131 C135 120.4(11) . . ?
C38 O13 K3 116.6(8) . . ?
C39 O13 K3 117.1(8) . . ?
C39 O13 C38 111.8(11) . . ?
Nb3 C114 H114 128.9 . . ?
C109 C114 Nb3 69.2(7) . . ?
C109 C114 H114 118.4 . . ?
C113 C114 Nb3 76.0(9) . . ?
C113 C114 H114 118.4 . . ?
C113 C114 C109 123.2(12) . . ?
C132 C127 Nb2 72.2(7) . . ?
C132 C127 C133 119.0(11) . . ?
C128 C127 Nb2 75.4(8) . . ?
C128 C127 C132 115.5(11) . . ?
C128 C127 C133 124.0(11) . . ?
C133 C127 Nb2 133.1(10) . . ?
C69 O23 K4 114.5(7) . . ?
C69 O23 C68 112.9(11) . . ?
C68 O23 K4 114.3(8) . . ?
C2 O1 K1 100.0(9) . . ?
C3 O1 K1 107.6(9) . . ?
C3 O1 C2 110.7(12) . . ?
C64 O22 K4 116.3(7) . . ?
C64 O22 C65 108.4(10) . . ?
C65 O22 K4 112.1(8) . . ?
C95 O32 K6 117.5(8) . . ?
C95 O32 C94 108.9(10) . . ?
C94 O32 K6 117.8(8) . . ?
C44 O15 K3 118.2(8) . . ?
C44 O15 C45 112.3(11) . . ?
C45 O15 K3 113.5(8) . . ?
C21 O7 K2 113.0(7) . . ?
C20 O7 K2 116.5(9) . . ?
C20 O7 C21 112.4(10) . . ?
C15 O5 K1 113.8(10) . . ?
C15 O5 C14 111.4(10) . . ?
C14 O5 K1 113.0(8) . . ?
Nb4 C120 H120 120.3 . . ?
C121 C120 Nb4 73.9(8) . . ?
C121 C120 H120 118.7 . . ?
C119 C120 Nb4 78.0(8) . . ?
C119 C120 H120 118.7 . . ?
C119 C120 C121 122.5(13) . . ?
C53 O18 K3 117.0(8) . . ?
C52 O18 K3 116.2(8) . . ?
C52 O18 C53 110.3(11) . . ?
Nb1 C141 H141 128.6 . . ?
C136 C141 Nb1 75.1(8) . . ?
C136 C141 H141 118.4 . . ?
C136 C141 C140 123.1(12) . . ?
C140 C141 Nb1 70.3(7) . . ?
C140 C141 H141 118.4 . . ?
C131 C135 H13C 109.5 . . ?
C131 C135 H13D 109.5 . . ?
C131 C135 H13E 109.5 . . ?
H13C C135 H13D 109.5 . . ?
H13C C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
H92A C92 H92B 108.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
O31 C92 H92A 109.5 . . ?
O31 C92 H92B 109.5 . . ?
O31 C92 C91 110.9(12) . . ?
C26 O9 K2 116.1(9) . . ?
C26 O9 C27 111.6(11) . . ?
C27 O9 K2 112.4(8) . . ?
C23 O8 K2 117.6(8) . . ?
C23 O8 C22 109.4(10) . . ?
C22 O8 K2 115.0(7) . . ?
Nb2 C132 H132 126.7 . . ?
C131 C132 Nb2 74.8(7) . . ?
C131 C132 C127 121.1(11) . . ?
C131 C132 H132 119.4 . . ?
C127 C132 Nb2 71.0(7) . . ?
C127 C132 H132 119.4 . . ?
C77 O26 K5 113.8(10) . . ?
C77 O26 C76 108.8(13) . . ?
C76 O26 K5 113.4(10) . . ?
C141 C136 Nb1 73.3(8) . . ?
C141 C136 C137 120.9(13) . . ?
C141 C136 C142 120.2(12) . . ?
C137 C136 Nb1 72.8(8) . . ?
C137 C136 C142 118.5(11) . . ?
C142 C136 Nb1 132.2(10) . . ?
C89 O30 K5 115.6(9) . . ?
C89 O30 C88 107.3(13) . . ?
C88 O30 K5 113.3(9) . . ?
C120 C121 Nb4 71.2(8) . . ?
C120 C121 C126 123.6(13) . . ?
C122 C121 Nb4 72.9(9) . . ?
C122 C121 C120 117.9(12) . . ?
C122 C121 C126 118.1(14) . . ?
C126 C121 Nb4 132.7(11) . . ?
Nb3 C112 H112 119.5 . . ?
C111 C112 Nb3 74.5(8) . . ?
C111 C112 H112 122.3 . . ?
C111 C112 C113 115.4(12) . . ?
C113 C112 Nb3 75.0(8) . . ?
C113 C112 H112 122.3 . . ?
Nb3 C110 H110 128.2 . . ?
C109 C110 Nb3 69.0(8) . . ?
C109 C110 H110 122.4 . . ?
C111 C110 Nb3 72.3(8) . . ?
C111 C110 H110 122.4 . . ?
C111 C110 C109 115.3(12) . . ?
C98 O33 K6 125.5(8) . . ?
C98 O33 C99 110.5(10) . . ?
C99 O33 K6 121.7(7) . . ?
Nb1 C137 H137 123.9 . . ?
C136 C137 Nb1 73.0(8) . . ?
C136 C137 H137 119.3 . . ?
C136 C137 C138 121.4(12) . . ?
C138 C137 Nb1 75.3(8) . . ?
C138 C137 H137 119.3 . . ?
C11 O4 K1 120.5(8) . . ?
C11 O4 C10 115.5(10) . . ?
C10 O4 K1 111.1(9) . . ?
C118 C123 Nb4 74.1(8) . . ?
C118 C123 C122 114.4(12) . . ?
C118 C123 C124 122.3(11) . . ?
C122 C123 Nb4 72.6(8) . . ?
C122 C123 C124 122.0(13) . . ?
C124 C123 Nb4 133.1(10) . . ?
C105 O36 K6 112.6(8) . . ?
C105 O36 C104 115.2(11) . . ?
C104 O36 K6 114.8(8) . . ?
C141 C140 Nb1 73.6(7) . . ?
C141 C140 C139 112.5(11) . . ?
C141 C140 C143 122.9(12) . . ?
C139 C140 Nb1 71.9(7) . . ?
C139 C140 C143 123.5(13) . . ?
C143 C140 Nb1 131.8(10) . . ?
O23 C69 H69A 109.5 . . ?
O23 C69 H69B 109.5 . . ?
O23 C69 C70 110.8(12) . . ?
H69A C69 H69B 108.1 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C57 O19 K4 117.4(8) . . ?
C57 O19 C56 111.4(10) . . ?
C56 O19 K4 119.1(9) . . ?
C30 N3 K2 109.2(8) . . ?
C30 N3 C19 107.7(12) . . ?
C30 N3 C31 109.8(12) . . ?
C19 N3 K2 110.0(8) . . ?
C19 N3 C31 110.0(10) . . ?
C31 N3 K2 110.0(8) . . ?
C114 C109 Nb3 74.8(8) . . ?
C114 C109 C116 122.2(11) . . ?
C110 C109 Nb3 75.6(8) . . ?
C110 C109 C114 118.0(12) . . ?
C110 C109 C116 117.8(13) . . ?
C116 C109 Nb3 133.4(10) . . ?
C63 O21 K4 111.4(8) . . ?
C63 O21 C62 111.7(11) . . ?
C62 O21 K4 118.3(8) . . ?
O24 C71 H71A 109.9 . . ?
O24 C71 H71B 109.9 . . ?
O24 C71 C72 109.0(12) . . ?
H71A C71 H71B 108.3 . . ?
C72 C71 H71A 109.9 . . ?
C72 C71 H71B 109.9 . . ?
Nb2 C128 H128 130.9 . . ?
C129 C128 Nb2 74.1(7) . . ?
C129 C128 C127 125.1(11) . . ?
C129 C128 H128 117.5 . . ?
C127 C128 Nb2 70.7(7) . . ?
C127 C128 H128 117.5 . . ?
Nb4 C118 H118 128.0 . . ?
C123 C118 Nb4 71.0(7) . . ?
C123 C118 H118 118.5 . . ?
C119 C118 Nb4 74.7(8) . . ?
C119 C118 C123 122.9(12) . . ?
C119 C118 H118 118.5 . . ?
C35 O12 K2 115.7(9) . . ?
C34 O12 K2 110.7(8) . . ?
C34 O12 C35 108.6(11) . . ?
O2 C4 H4A 107.8 . . ?
O2 C4 H4B 107.8 . . ?
O2 C4 C3 118.0(14) . . ?
H4A C4 H4B 107.2 . . ?
C3 C4 H4A 107.8 . . ?
C3 C4 H4B 107.8 . . ?
C74 O25 K5 123.1(10) . . ?
C74 O25 C75 114.9(13) . . ?
C75 O25 K5 110.6(9) . . ?
H10A C108 H10B 108.1 . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
N12 C108 H10A 109.5 . . ?
N12 C108 H10B 109.5 . . ?
N12 C108 C107 110.6(11) . . ?
Nb1 C139 H139 124.6 . . ?
C140 C139 Nb1 70.5(8) . . ?
C140 C139 H139 118.0 . . ?
C138 C139 Nb1 78.4(9) . . ?
C138 C139 C140 124.0(14) . . ?
C138 C139 H139 118.0 . . ?
Nb4 C122 H122 129.4 . . ?
C121 C122 Nb4 73.0(9) . . ?
C121 C122 C123 123.4(13) . . ?
C121 C122 H122 118.3 . . ?
C123 C122 Nb4 72.0(8) . . ?
C123 C122 H122 118.3 . . ?
O35 C107 C108 108.0(11) . . ?
O35 C107 H10C 110.1 . . ?
O35 C107 H10D 110.1 . . ?
C108 C107 H10C 110.1 . . ?
C108 C107 H10D 110.1 . . ?
H10C C107 H10D 108.4 . . ?
O36 C105 H10E 108.5 . . ?
O36 C105 H10F 108.5 . . ?
O36 C105 C106 115.0(12) . . ?
H10E C105 H10F 107.5 . . ?
C106 C105 H10E 108.5 . . ?
C106 C105 H10F 108.5 . . ?
C108 N12 K6 111.2(9) . . ?
C108 N12 C96 108.6(10) . . ?
C97 N12 K6 108.7(7) . . ?
C97 N12 C108 110.3(11) . . ?
C97 N12 C96 109.6(11) . . ?
C96 N12 K6 108.4(8) . . ?
O6 C16 H16A 109.7 . . ?
O6 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C15 C16 O6 109.6(13) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C109 C116 H11A 109.5 . . ?
C109 C116 H11B 109.5 . . ?
C109 C116 H11C 109.5 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C112 C111 Nb3 71.8(8) . . ?
C112 C111 C110 126.1(12) . . ?
C112 C111 C117 117.2(12) . . ?
C110 C111 Nb3 73.7(8) . . ?
C110 C111 C117 116.6(12) . . ?
C117 C111 Nb3 131.8(10) . . ?
O13 C38 H38A 109.7 . . ?
O13 C38 H38B 109.7 . . ?
O13 C38 C37 110.0(12) . . ?
H38A C38 H38B 108.2 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
O30 C89 H89A 109.8 . . ?
O30 C89 H89B 109.8 . . ?
O30 C89 C90 109.5(15) . . ?
H89A C89 H89B 108.2 . . ?
C90 C89 H89A 109.8 . . ?
C90 C89 H89B 109.8 . . ?
C123 C124 H12A 109.5 . . ?
C123 C124 H12B 109.5 . . ?
C123 C124 H12C 109.5 . . ?
H12A C124 H12B 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
C137 C138 Nb1 70.7(8) . . ?
C137 C138 C144 120.6(12) . . ?
C139 C138 Nb1 69.8(8) . . ?
C139 C138 C137 117.7(13) . . ?
C139 C138 C144 121.7(14) . . ?
C144 C138 Nb1 131.7(10) . . ?
C40 O14 K3 112.1(8) . . ?
C40 O14 C41 109.4(11) . . ?
C41 O14 K3 117.7(8) . . ?
C81 O27 K5 111.8(8) . . ?
C80 O27 K5 122.4(11) . . ?
C80 O27 C81 105.8(13) . . ?
O11 C32 H32A 109.5 . . ?
O11 C32 H32B 109.5 . . ?
O11 C32 C31 110.9(12) . . ?
H32A C32 H32B 108.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
N4 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
N4 C25 C26 111.4(13) . . ?
C79 N10 K5 107.1(11) . . ?
C79 N10 C90 106.1(13) . . ?
C90 N10 K5 106.7(10) . . ?
C78 N10 K5 112.8(11) . . ?
C78 N10 C79 111.0(15) . . ?
C78 N10 C90 112.8(16) . . ?
C38 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?
N5 C37 C38 117.2(13) . . ?
N5 C37 H37A 108.0 . . ?
N5 C37 H37B 108.0 . . ?
C120 C119 Nb4 68.9(8) . . ?
C120 C119 C118 118.0(13) . . ?
C120 C119 C125 123.1(13) . . ?
C118 C119 Nb4 71.1(8) . . ?
C118 C119 C125 118.5(12) . . ?
C125 C119 Nb4 137.8(11) . . ?
C92 C91 H91A 108.8 . . ?
C92 C91 H91B 108.8 . . ?
C92 C91 N11 114.0(14) . . ?
H91A C91 H91B 107.7 . . ?
N11 C91 H91A 108.8 . . ?
N11 C91 H91B 108.8 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C113 C115 H11D 109.5 . . ?
C113 C115 H11E 109.5 . . ?
C113 C115 H11F 109.5 . . ?
C121 C126 H12D 109.5 . . ?
C121 C126 H12E 109.5 . . ?
C121 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
O24 C70 C69 113.1(12) . . ?
O24 C70 H70A 109.0 . . ?
O24 C70 H70B 109.0 . . ?
C69 C70 H70A 109.0 . . ?
C69 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
O22 C64 H64A 110.5 . . ?
O22 C64 H64B 110.5 . . ?
O22 C64 C63 106.2(11) . . ?
H64A C64 H64B 108.7 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
C8 O3 K1 113.8(9) . . ?
C8 O3 C9 114.2(13) . . ?
C9 O3 K1 112.5(9) . . ?
C51 O17 K3 114.0(8) . . ?
C51 O17 C50 113.7(11) . . ?
C50 O17 K3 115.0(8) . . ?
C114 C113 Nb3 73.0(9) . . ?
C114 C113 C112 120.6(13) . . ?
C114 C113 C115 123.2(12) . . ?
C112 C113 Nb3 69.4(7) . . ?
C112 C113 C115 116.2(12) . . ?
C115 C113 Nb3 132.1(10) . . ?
C54 N6 K3 111.0(9) . . ?
C54 N6 C43 108.3(11) . . ?
C43 N6 K3 110.6(8) . . ?
C42 N6 K3 114.0(8) . . ?
C42 N6 C54 107.9(12) . . ?
C42 N6 C43 104.8(12) . . ?
C28 O10 K2 112.3(8) . . ?
C29 O10 K2 116.1(8) . . ?
C29 O10 C28 111.2(11) . . ?
C83 O28 K5 116.1(9) . . ?
C82 O28 K5 119.9(10) . . ?
C82 O28 C83 110.4(13) . . ?
H36A C36 H36B 107.9 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
N4 C36 H36A 109.2 . . ?
N4 C36 H36B 109.2 . . ?
N4 C36 C35 112.0(13) . . ?
C129 C134 H13F 109.5 . . ?
C129 C134 H13G 109.5 . . ?
C129 C134 H13H 109.5 . . ?
H13F C134 H13G 109.5 . . ?
H13F C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C60 N8 K4 108.3(9) . . ?
C60 N8 C72 109.9(12) . . ?
C60 N8 C61 113.1(13) . . ?
C72 N8 K4 104.1(8) . . ?
C72 N8 C61 110.9(12) . . ?
C61 N8 K4 110.1(8) . . ?
C111 C117 H11G 109.5 . . ?
C111 C117 H11H 109.5 . . ?
C111 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
N8 C60 H60A 108.3 . . ?
N8 C60 H60B 108.3 . . ?
N8 C60 C59 115.9(14) . . ?
H60A C60 H60B 107.4 . . ?
C59 C60 H60A 108.3 . . ?
C59 C60 H60B 108.3 . . ?
O15 C44 H44A 109.4 . . ?
O15 C44 H44B 109.4 . . ?
O15 C44 C43 111.1(13) . . ?
H44A C44 H44B 108.0 . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
C66 N7 K4 106.7(8) . . ?
C55 N7 K4 111.5(8) . . ?
C55 N7 C66 110.4(12) . . ?
C55 N7 C67 111.9(12) . . ?
C67 N7 K4 109.6(8) . . ?
C67 N7 C66 106.5(11) . . ?
N6 C54 H54A 109.5 . . ?
N6 C54 H54B 109.5 . . ?
N6 C54 C53 110.9(12) . . ?
H54A C54 H54B 108.1 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C71 C72 H72A 108.2 . . ?
C71 C72 H72B 108.2 . . ?
N8 C72 C71 116.2(12) . . ?
N8 C72 H72A 108.2 . . ?
N8 C72 H72B 108.2 . . ?
H72A C72 H72B 107.4 . . ?
O21 C63 C64 111.0(12) . . ?
O21 C63 H63A 109.4 . . ?
O21 C63 H63B 109.4 . . ?
C64 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
O7 C21 H21A 109.8 . . ?
O7 C21 H21B 109.8 . . ?
O7 C21 C22 109.3(11) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O2 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
O2 C5 C6 109.0(13) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
O16 C46 H46A 109.3 . . ?
O16 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C45 C46 O16 111.5(12) . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
O9 C26 C25 108.2(12) . . ?
O9 C26 H26A 110.0 . . ?
O9 C26 H26B 110.1 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O14 C40 H40A 109.8 . . ?
O14 C40 H40B 109.8 . . ?
O14 C40 C39 109.4(12) . . ?
H40A C40 H40B 108.2 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
O12 C35 C36 108.2(13) . . ?
O12 C35 H35A 110.1 . . ?
O12 C35 H35B 110.1 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
O1 C2 C1 107.3(13) . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
O5 C15 H15A 109.0 . . ?
O5 C15 H15B 109.0 . . ?
C16 C15 O5 112.9(14) . . ?
C16 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O17 C51 H51A 110.1 . . ?
O17 C51 H51B 110.1 . . ?
O17 C51 C52 108.2(13) . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
O23 C68 H68A 110.5 . . ?
O23 C68 H68B 110.5 . . ?
O23 C68 C67 106.2(12) . . ?
H68A C68 H68B 108.7 . . ?
C67 C68 H68A 110.5 . . ?
C67 C68 H68B 110.5 . . ?
O13 C39 C40 107.5(12) . . ?
O13 C39 H39A 110.2 . . ?
O13 C39 H39B 110.2 . . ?
C40 C39 H39A 110.2 . . ?
C40 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C127 C133 H13I 109.5 . . ?
C127 C133 H13J 109.5 . . ?
C127 C133 H13K 109.5 . . ?
H13I C133 H13J 109.5 . . ?
H13I C133 H13K 109.5 . . ?
H13J C133 H13K 109.5 . . ?
O16 C47 H47A 109.9 . . ?
O16 C47 H47B 109.9 . . ?
O16 C47 C48 109.1(12) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
N7 C66 H66A 109.0 . . ?
N7 C66 H66B 109.0 . . ?
N7 C66 C65 112.8(12) . . ?
H66A C66 H66B 107.8 . . ?
C65 C66 H66A 109.0 . . ?
C65 C66 H66B 109.0 . . ?
C136 C142 H14C 109.5 . . ?
C136 C142 H14D 109.5 . . ?
C136 C142 H14E 109.5 . . ?
H14C C142 H14D 109.5 . . ?
H14C C142 H14E 109.5 . . ?
H14D C142 H14E 109.5 . . ?
C1 N1 K1 107.5(9) . . ?
C1 N1 C12 111.1(12) . . ?
C1 N1 C13 110.6(13) . . ?
C12 N1 K1 108.4(8) . . ?
C12 N1 C13 111.3(11) . . ?
C13 N1 K1 107.8(8) . . ?
C37 N5 K3 107.8(8) . . ?
C37 N5 C48 110.9(11) . . ?
C48 N5 K3 105.2(9) . . ?
C49 N5 K3 108.2(8) . . ?
C49 N5 C37 110.1(12) . . ?
C49 N5 C48 114.2(12) . . ?
C18 N2 K1 109.2(9) . . ?
C18 N2 C6 109.1(12) . . ?
C18 N2 C7 108.1(13) . . ?
C6 N2 K1 110.9(9) . . ?
C7 N2 K1 107.6(9) . . ?
C7 N2 C6 111.9(13) . . ?
N8 C61 H61A 108.7 . . ?
N8 C61 H61B 108.7 . . ?
N8 C61 C62 114.4(12) . . ?
H61A C61 H61B 107.6 . . ?
C62 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
N12 C97 H97A 108.3 . . ?
N12 C97 H97B 108.3 . . ?
N12 C97 C98 115.9(12) . . ?
H97A C97 H97B 107.4 . . ?
C98 C97 H97A 108.3 . . ?
C98 C97 H97B 108.3 . . ?
O19 C57 H57A 109.9 . . ?
O19 C57 H57B 109.9 . . ?
O19 C57 C58 108.9(11) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
O6 C17 H17A 109.8 . . ?
O6 C17 H17B 109.8 . . ?
O6 C17 C18 109.5(13) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N6 C43 H43A 108.5 . . ?
N6 C43 H43B 108.5 . . ?
C44 C43 N6 115.1(12) . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
O7 C20 H20A 109.6 . . ?
O7 C20 H20B 109.6 . . ?
O7 C20 C19 110.1(11) . . ?
H20A C20 H20B 108.2 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
N3 C30 H30A 108.8 . . ?
N3 C30 H30B 108.8 . . ?
N3 C30 C29 113.9(12) . . ?
H30A C30 H30B 107.7 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C140 C143 H14F 109.5 . . ?
C140 C143 H14G 109.5 . . ?
C140 C143 H14H 109.5 . . ?
H14F C143 H14G 109.5 . . ?
H14F C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
O32 C95 H95A 109.7 . . ?
O32 C95 H95B 109.7 . . ?
O32 C95 C96 109.6(11) . . ?
H95A C95 H95B 108.2 . . ?
C96 C95 H95A 109.7 . . ?
C96 C95 H95B 109.7 . . ?
C58 O20 K4 116.4(8) . . ?
C58 O20 C59 115.1(12) . . ?
C59 O20 K4 111.7(9) . . ?
O33 C98 C97 107.1(12) . . ?
O33 C98 H98A 110.3 . . ?
O33 C98 H98B 110.3 . . ?
C97 C98 H98A 110.3 . . ?
C97 C98 H98B 110.3 . . ?
H98A C98 H98B 108.5 . . ?
H10G C102 H10H 107.7 . . ?
N11 C102 H10G 108.8 . . ?
N11 C102 H10H 108.8 . . ?
N11 C102 C101 113.7(12) . . ?
C101 C102 H10G 108.8 . . ?
C101 C102 H10H 108.8 . . ?
O11 C33 H33A 109.9 . . ?
O11 C33 H33B 109.9 . . ?
O11 C33 C34 108.9(13) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C86 O29 K5 115.1(11) . . ?
C86 O29 C87 113.3(13) . . ?
C87 O29 K5 116.5(9) . . ?
O35 C106 C105 107.7(11) . . ?
O35 C106 H10I 110.2 . . ?
O35 C106 H10J 110.2 . . ?
C105 C106 H10I 110.2 . . ?
C105 C106 H10J 110.2 . . ?
H10I C106 H10J 108.5 . . ?
O34 C100 H10K 109.5 . . ?
O34 C100 H10L 109.5 . . ?
H10K C100 H10L 108.0 . . ?
C99 C100 O34 110.9(11) . . ?
C99 C100 H10K 109.5 . . ?
C99 C100 H10L 109.5 . . ?
O33 C99 H99A 110.1 . . ?
O33 C99 H99B 110.1 . . ?
C100 C99 O33 107.8(12) . . ?
C100 C99 H99A 110.1 . . ?
C100 C99 H99B 110.1 . . ?
H99A C99 H99B 108.5 . . ?
C92 O31 K6 112.4(8) . . ?
C93 O31 K6 119.8(9) . . ?
C93 O31 C92 109.9(11) . . ?
H10M C103 H10N 107.4 . . ?
N11 C103 H10M 108.3 . . ?
N11 C103 H10N 108.3 . . ?
C104 C103 H10M 108.3 . . ?
C104 C103 H10N 108.3 . . ?
C104 C103 N11 115.8(12) . . ?
O18 C53 C54 110.1(11) . . ?
O18 C53 H53A 109.6 . . ?
O18 C53 H53B 109.6 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
C91 N11 K6 109.7(8) . . ?
C102 N11 K6 110.3(9) . . ?
C102 N11 C91 107.2(11) . . ?
C103 N11 K6 107.3(8) . . ?
C103 N11 C91 111.8(13) . . ?
C103 N11 C102 110.6(11) . . ?
O15 C45 H45A 109.6 . . ?
O15 C45 H45B 109.6 . . ?
C46 C45 O15 110.4(13) . . ?
C46 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C57 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
O20 C58 C57 114.4(12) . . ?
O20 C58 H58A 108.7 . . ?
O20 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
O8 C23 H23A 109.7 . . ?
O8 C23 H23B 109.7 . . ?
O8 C23 C24 109.9(12) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
O36 C104 H10O 110.1 . . ?
O36 C104 H10P 110.1 . . ?
C103 C104 O36 108.2(13) . . ?
C103 C104 H10O 110.1 . . ?
C103 C104 H10P 110.1 . . ?
H10O C104 H10P 108.4 . . ?
O27 C81 H81A 109.6 . . ?
O27 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C82 C81 O27 110.5(13) . . ?
C82 C81 H81A 109.6 . . ?
C82 C81 H81B 109.6 . . ?
O10 C28 H28A 109.8 . . ?
O10 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C27 C28 O10 109.4(13) . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
O12 C34 C33 106.2(12) . . ?
O12 C34 H34A 110.5 . . ?
O12 C34 H34B 110.5 . . ?
C33 C34 H34A 110.5 . . ?
C33 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
O21 C62 C61 108.9(12) . . ?
O21 C62 H62A 109.9 . . ?
O21 C62 H62B 109.9 . . ?
C61 C62 H62A 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
O29 C86 H86A 109.5 . . ?
O29 C86 H86B 109.5 . . ?
O29 C86 C85 110.5(14) . . ?
H86A C86 H86B 108.1 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
O10 C29 C30 105.9(12) . . ?
O10 C29 H29A 110.6 . . ?
O10 C29 H29B 110.6 . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
O31 C93 H93A 110.1 . . ?
O31 C93 H93B 110.1 . . ?
O31 C93 C94 107.8(12) . . ?
H93A C93 H93B 108.5 . . ?
C94 C93 H93A 110.1 . . ?
C94 C93 H93B 110.1 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
C23 C24 N4 112.3(12) . . ?
H24A C24 H24B 107.9 . . ?
N4 C24 H24A 109.1 . . ?
N4 C24 H24B 109.1 . . ?
O34 C101 C102 108.2(11) . . ?
O34 C101 H10Q 110.1 . . ?
O34 C101 H10R 110.1 . . ?
C102 C101 H10Q 110.1 . . ?
C102 C101 H10R 110.1 . . ?
H10Q C101 H10R 108.4 . . ?
H84A C84 H84B 106.9 . . ?
C83 C84 H84A 107.3 . . ?
C83 C84 H84B 107.3 . . ?
N9 C84 H84A 107.3 . . ?
N9 C84 H84B 107.3 . . ?
N9 C84 C83 119.9(15) . . ?
O28 C83 H83A 109.2 . . ?
O28 C83 H83B 109.3 . . ?
C84 C83 O28 111.8(15) . . ?
C84 C83 H83A 109.2 . . ?
C84 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C25 N4 K2 108.0(8) . . ?
C25 N4 C24 107.4(12) . . ?
C36 N4 K2 110.6(9) . . ?
C36 N4 C25 113.5(12) . . ?
C36 N4 C24 108.2(12) . . ?
C24 N4 K2 108.9(8) . . ?
N7 C55 H55A 108.4 . . ?
N7 C55 H55B 108.4 . . ?
N7 C55 C56 115.4(14) . . ?
H55A C55 H55B 107.5 . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
O17 C50 H50A 109.9 . . ?
O17 C50 H50B 109.9 . . ?
H50A C50 H50B 108.3 . . ?
C49 C50 O17 108.9(13) . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
O8 C22 C21 108.4(12) . . ?
O8 C22 H22A 110.0 . . ?
O8 C22 H22B 110.0 . . ?
C21 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
N3 C19 C20 114.7(12) . . ?
N3 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C84 N9 K5 108.4(10) . . ?
C84 N9 C73 106.2(15) . . ?
C85 N9 K5 107.8(11) . . ?
C85 N9 C84 111.2(15) . . ?
C85 N9 C73 115.7(14) . . ?
C73 N9 K5 107.3(10) . . ?
O29 C87 H87A 108.4 . . ?
O29 C87 H87B 108.4 . . ?
O29 C87 C88 115.6(14) . . ?
H87A C87 H87B 107.4 . . ?
C88 C87 H87A 108.4 . . ?
C88 C87 H87B 108.4 . . ?
N2 C18 C17 114.9(13) . . ?
N2 C18 H18A 108.6 . . ?
N2 C18 H18B 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.5 . . ?
N3 C31 H31A 109.6 . . ?
N3 C31 H31B 109.6 . . ?
C32 C31 N3 110.3(11) . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C86 C85 H85A 108.7 . . ?
C86 C85 H85B 108.7 . . ?
N9 C85 C86 114.1(14) . . ?
N9 C85 H85A 108.7 . . ?
N9 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
O19 C56 C55 112.5(13) . . ?
O19 C56 H56A 109.1 . . ?
O19 C56 H56B 109.1 . . ?
C55 C56 H56A 109.1 . . ?
C55 C56 H56B 109.1 . . ?
H56A C56 H56B 107.8 . . ?
O32 C94 C93 106.4(11) . . ?
O32 C94 H94A 110.5 . . ?
O32 C94 H94B 110.5 . . ?
C93 C94 H94A 110.5 . . ?
C93 C94 H94B 110.5 . . ?
H94A C94 H94B 108.6 . . ?
N6 C42 H42A 109.7 . . ?
N6 C42 H42B 109.7 . . ?
N6 C42 C41 110.0(12) . . ?
H42A C42 H42B 108.2 . . ?
C41 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
N12 C96 C95 113.5(12) . . ?
N12 C96 H96A 108.9 . . ?
N12 C96 H96B 108.9 . . ?
C95 C96 H96A 108.9 . . ?
C95 C96 H96B 108.9 . . ?
H96A C96 H96B 107.7 . . ?
O3 C8 H8A 109.8 . . ?
O3 C8 H8B 109.8 . . ?
O3 C8 C7 109.5(14) . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
O3 C9 H9A 108.9 . . ?
O3 C9 H9B 108.9 . . ?
O3 C9 C10 113.5(14) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
O18 C52 C51 110.6(12) . . ?
O18 C52 H52A 109.5 . . ?
O18 C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N1 C1 C2 114.5(14) . . ?
N1 C1 H1A 108.6 . . ?
N1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C47 C48 N5 114.6(12) . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
N5 C48 H48A 108.6 . . ?
N5 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
N2 C6 C5 111.3(13) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C12 H12J 109.1 . . ?
N1 C12 H12K 109.1 . . ?
N1 C12 C11 112.6(10) . . ?
H12J C12 H12K 107.8 . . ?
C11 C12 H12J 109.1 . . ?
C11 C12 H12K 109.1 . . ?
O1 C3 C4 109.5(14) . . ?
O1 C3 H3A 109.8 . . ?
O1 C3 H3B 109.8 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O30 C88 C87 107.0(15) . . ?
O30 C88 H88A 110.3 . . ?
O30 C88 H88B 110.3 . . ?
C87 C88 H88A 110.3 . . ?
C87 C88 H88B 110.3 . . ?
H88A C88 H88B 108.6 . . ?
N1 C13 H13A 110.3 . . ?
N1 C13 H13B 110.3 . . ?
N1 C13 C14 107.3(12) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
O9 C27 C28 110.2(13) . . ?
O9 C27 H27A 109.6 . . ?
O9 C27 H27B 109.6 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
N7 C67 C68 111.3(12) . . ?
N7 C67 H67A 109.4 . . ?
N7 C67 H67B 109.4 . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
N2 C7 H7A 108.4 . . ?
N2 C7 H7B 108.4 . . ?
C8 C7 N2 115.5(14) . . ?
C8 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C60 C59 H59A 109.4 . . ?
C60 C59 H59B 109.4 . . ?
O20 C59 C60 111.3(14) . . ?
O20 C59 H59A 109.4 . . ?
O20 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
O4 C11 C12 110.3(9) . . ?
O4 C11 H11J 109.6 . . ?
O4 C11 H11K 109.6 . . ?
C12 C11 H11J 109.6 . . ?
C12 C11 H11K 109.6 . . ?
H11J C11 H11K 108.1 . . ?
N10 C79 H79A 107.1 . . ?
N10 C79 H79B 107.1 . . ?
H79A C79 H79B 106.8 . . ?
C80 C79 N10 120.7(15) . . ?
C80 C79 H79A 107.1 . . ?
C80 C79 H79B 107.1 . . ?
O26 C77 H77A 109.3 . . ?
O26 C77 H77B 109.3 . . ?
O26 C77 C78 111.6(15) . . ?
H77A C77 H77B 108.0 . . ?
C78 C77 H77A 109.3 . . ?
C78 C77 H77B 109.3 . . ?
O4 C10 C9 113.3(13) . . ?
O4 C10 H10S 108.9 . . ?
O4 C10 H10T 108.9 . . ?
C9 C10 H10S 108.9 . . ?
C9 C10 H10T 108.9 . . ?
H10S C10 H10T 107.7 . . ?
O14 C41 C42 108.1(12) . . ?
O14 C41 H41A 110.1 . . ?
O14 C41 H41B 110.1 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
O27 C80 C79 104.1(14) . . ?
O27 C80 H80A 110.9 . . ?
O27 C80 H80B 110.9 . . ?
C79 C80 H80A 110.9 . . ?
C79 C80 H80B 110.9 . . ?
H80A C80 H80B 109.0 . . ?
O28 C82 C81 106.3(15) . . ?
O28 C82 H82A 110.5 . . ?
O28 C82 H82B 110.5 . . ?
C81 C82 H82A 110.5 . . ?
C81 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
O22 C65 C66 110.2(12) . . ?
O22 C65 H65A 109.6 . . ?
O22 C65 H65B 109.6 . . ?
C66 C65 H65A 109.6 . . ?
C66 C65 H65B 109.6 . . ?
H65A C65 H65B 108.1 . . ?
C89 C90 H90A 109.0 . . ?
C89 C90 H90B 109.0 . . ?
N10 C90 C89 112.9(13) . . ?
N10 C90 H90A 109.0 . . ?
N10 C90 H90B 109.0 . . ?
H90A C90 H90B 107.8 . . ?
N10 C78 C77 115.3(17) . . ?
N10 C78 H78A 108.4 . . ?
N10 C78 H78B 108.4 . . ?
C77 C78 H78A 108.4 . . ?
C77 C78 H78B 108.4 . . ?
H78A C78 H78B 107.5 . . ?
O25 C74 H74A 109.6 . . ?
O25 C74 H74B 109.6 . . ?
O25 C74 C73 110.1(15) . . ?
H74A C74 H74B 108.2 . . ?
C73 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
O5 C14 H14A 110.3 . . ?
O5 C14 H14B 110.3 . . ?
C13 C14 O5 106.9(10) . . ?
C13 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C119 C125 H12G 109.5 . . ?
C119 C125 H12H 109.5 . . ?
C119 C125 H12I 109.5 . . ?
H12G C125 H12H 109.5 . . ?
H12G C125 H12I 109.5 . . ?
H12H C125 H12I 109.5 . . ?
N5 C49 H49A 107.8 . . ?
N5 C49 H49B 107.8 . . ?
C50 C49 N5 118.2(14) . . ?
C50 C49 H49A 107.8 . . ?
C50 C49 H49B 107.8 . . ?
H49A C49 H49B 107.1 . . ?
N9 C73 H73A 109.4 . . ?
N9 C73 H73B 109.4 . . ?
C74 C73 N9 111.4(16) . . ?
C74 C73 H73A 109.4 . . ?
C74 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
C138 C144 H14I 109.5 . . ?
C138 C144 H14J 109.5 . . ?
C138 C144 H14K 109.5 . . ?
H14I C144 H14J 109.5 . . ?
H14I C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
O25 C75 H75A 109.0 . . ?
O25 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 O25 112.9(15) . . ?
C76 C75 H75A 109.0 . . ?
C76 C75 H75B 109.0 . . ?
O26 C76 H76A 110.3 . . ?
O26 C76 H76B 110.3 . . ?
C75 C76 O26 106.9(15) . . ?
C75 C76 H76A 110.3 . . ?
C75 C76 H76B 110.3 . . ?
H76A C76 H76B 108.6 . . ?
Bi0B Bi8B Bi6B 100.04(4) . . ?
Bi0B Bi8B Bi7B 79.94(12) . . ?
Bi6B Bi8B Bi7B 52.96(13) . . ?
Bi1A Bi2A Bi3A 63.31(3) . . ?
Bi1A Bi2A Nb4 112.38(4) . . ?
Bi1A Bi2A Ga2 61.22(4) . . ?
Bi3A Bi2A Ga2 79.67(4) . . ?
Nb4 Bi2A Bi3A 99.07(4) . . ?
Nb4 Bi2A Ga2 51.27(4) . . ?
Bi7A Bi6A Bi8A 54.87(3) . . ?
Bi7A Bi6A Ga2 57.68(4) . . ?
Nb3 Bi6A Bi7A 107.69(4) . . ?
Nb3 Bi6A Bi8A 91.47(4) . . ?
Nb3 Bi6A Ga2 51.06(4) . . ?
Nb3 Bi6A Bi5A 59.16(4) . . ?
Ga2 Bi6A Bi8A 71.88(4) . . ?
Bi5A Bi6A Bi7A 97.56(4) . . ?
Bi5A Bi6A Bi8A 133.39(5) . . ?
Bi5A Bi6A Ga2 61.52(4) . . ?
Bi4A Bi5A Ga2 57.90(4) . . ?
Nb3 Bi5A Bi4A 107.41(4) . . ?
Nb3 Bi5A Ga2 51.07(4) . . ?
Nb3 Bi5A Bi6A 58.68(4) . . ?
Bi6A Bi5A Bi4A 100.35(4) . . ?
Bi6A Bi5A Ga2 61.90(4) . . ?
Bi9A Bi0A Bi8A 54.99(3) . . ?
Bi9A Bi0A Nb4 111.93(4) . . ?
Bi9A Bi0A Ga2 61.23(4) . . ?
Nb4 Bi0A Bi8A 97.00(4) . . ?
Nb4 Bi0A Ga2 50.94(4) . . ?
Ga2 Bi0A Bi8A 72.61(4) . . ?
Bi6B Bi7B Bi8B 61.23(14) . . ?
Nb4 Bi7B Bi6B 109.8(2) . . ?
Nb4 Bi7B Ga2 51.77(12) . . ?
Nb4 Bi7B Bi8B 87.29(19) . . ?
Nb4 Bi7B Bi4B 58.6(2) . . ?
Ga2 Bi7B Bi6B 58.63(13) . . ?
Ga2 Bi7B Bi8B 70.32(15) . . ?
Bi4B Bi7B Bi6B 98.9(3) . . ?
Bi4B Bi7B Ga2 63.64(19) . . ?
Bi4B Bi7B Bi8B 133.3(2) . . ?
Nb3 Bi9B Bi0B 108.27(16) . . ?
Nb3 Bi9B Ga2 50.39(9) . . ?
Nb3 Bi9B Bi1B 61.05(17) . . ?
Ga2 Bi9B Bi0B 57.88(10) . . ?
Bi1B Bi9B Bi0B 89.2(2) . . ?
Bi1B Bi9B Ga2 63.64(16) . . ?
Nb3 Bi1B Bi2B 108.35(18) . . ?
Nb3 Bi1B Ga2 50.03(10) . . ?
Ga2 Bi1B Bi2B 58.33(11) . . ?
Bi9B Bi1B Bi2B 91.9(2) . . ?
Bi9B Bi1B Nb3 59.42(16) . . ?
Bi9B Bi1B Ga2 63.48(16) . . ?
Bi5B Bi4B Ga2 57.26(12) . . ?
Nb4 Bi4B Bi5B 106.8(2) . . ?
Nb4 Bi4B Ga2 50.01(12) . . ?
Nb4 Bi4B Bi7B 56.8(2) . . ?
Bi7B Bi4B Bi5B 94.2(2) . . ?
Bi7B Bi4B Ga2 59.63(19) . . ?
C5AA C0AA C6AA 116.0(16) . . ?
C1AA C0AA C5AA 121.0(17) . . ?
C1AA C0AA C6AA 122.9(19) . . ?
C0AA C5AA H5AA 122.7 . . ?
C4AA C5AA C0AA 114.7(16) . . ?
C4AA C5AA H5AA 122.7 . . ?
C0AA C1AA H1AA 118.2 . . ?
C0AA C1AA C2AA 123.7(19) . . ?
C2AA C1AA H1AA 118.2 . . ?
C5AA C4AA H4AA 119.3 . . ?
C3AA C4AA C5AA 121.5(19) . . ?
C3AA C4AA H4AA 119.3 . . ?
C4AA C3AA H3AA 119.5 . . ?
C4AA C3AA C2AA 121.0(18) . . ?
C2AA C3AA H3AA 119.5 . . ?
C1AA C2AA C3AA 116.9(17) . . ?
C1AA C2AA H2AA 121.5 . . ?
C3AA C2AA H2AA 121.5 . . ?
C0AA C6AA H6AA 109.5 . . ?
C0AA C6AA H6AB 109.5 . . ?
C0AA C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nb2 C130 C129 C128 56.3(10) . . . . ?
Nb2 C130 C129 C134 -132.6(11) . . . . ?
Nb2 C130 C131 C135 128.3(11) . . . . ?
Nb2 C130 C131 C132 -53.5(11) . . . . ?
Nb2 C129 C128 C127 51.7(12) . . . . ?
Nb2 C131 C132 C127 -56.1(11) . . . . ?
Nb2 C127 C132 C131 57.9(11) . . . . ?
Nb2 C127 C128 C129 -53.1(12) . . . . ?
Nb1 C141 C136 C137 -57.4(12) . . . . ?
Nb1 C141 C136 C142 129.6(13) . . . . ?
Nb1 C141 C140 C139 61.8(10) . . . . ?
Nb1 C141 C140 C143 -129.5(14) . . . . ?
Nb1 C136 C137 C138 -60.2(13) . . . . ?
Nb1 C137 C138 C139 -53.3(13) . . . . ?
Nb1 C137 C138 C144 127.8(14) . . . . ?
Nb1 C140 C139 C138 60.4(14) . . . . ?
Nb1 C139 C138 C137 53.8(13) . . . . ?
Nb1 C139 C138 C144 -127.3(14) . . . . ?
Nb4 C120 C121 C122 -58.0(12) . . . . ?
Nb4 C120 C121 C126 129.4(15) . . . . ?
Nb4 C120 C119 C118 53.3(12) . . . . ?
Nb4 C120 C119 C125 -134.1(15) . . . . ?
Nb4 C121 C122 C123 -53.9(13) . . . . ?
Nb4 C123 C118 C119 -56.3(13) . . . . ?
Nb4 C123 C122 C121 54.3(13) . . . . ?
Nb4 C118 C119 C120 -52.2(12) . . . . ?
Nb4 C118 C119 C125 134.9(14) . . . . ?
Nb3 C114 C109 C110 -64.2(11) . . . . ?
Nb3 C114 C109 C116 132.2(14) . . . . ?
Nb3 C114 C113 C112 52.5(13) . . . . ?
Nb3 C114 C113 C115 -129.6(14) . . . . ?
Nb3 C112 C111 C110 52.6(14) . . . . ?
Nb3 C112 C111 C117 -128.3(13) . . . . ?
Nb3 C112 C113 C114 -54.1(13) . . . . ?
Nb3 C112 C113 C115 127.9(12) . . . . ?
Nb3 C110 C109 C114 63.8(11) . . . . ?
Nb3 C110 C109 C116 -131.9(13) . . . . ?
Nb3 C110 C111 C112 -51.8(14) . . . . ?
Nb3 C110 C111 C117 129.1(13) . . . . ?
K4 O24 C71 C72 49.3(14) . . . . ?
K4 O24 C70 C69 -46.1(14) . . . . ?
K4 O23 C69 C70 -43.0(14) . . . . ?
K4 O23 C68 C67 54.3(13) . . . . ?
K4 O22 C64 C63 -50.4(12) . . . . ?
K4 O22 C65 C66 56.7(12) . . . . ?
K4 O19 C57 C58 -47.9(12) . . . . ?
K4 O19 C56 C55 36.8(17) . . . . ?
K4 O21 C63 C64 -49.8(13) . . . . ?
K4 O21 C62 C61 48.2(14) . . . . ?
K4 N8 C60 C59 36.4(15) . . . . ?
K4 N8 C72 C71 48.9(14) . . . . ?
K4 N8 C61 C62 45.0(14) . . . . ?
K4 N7 C66 C65 41.5(14) . . . . ?
K4 N7 C55 C56 45.8(15) . . . . ?
K4 N7 C67 C68 49.7(14) . . . . ?
K4 O20 C58 C57 -36.8(14) . . . . ?
K4 O20 C59 C60 57.0(16) . . . . ?
K2 O11 C32 C31 57.8(13) . . . . ?
K2 O11 C33 C34 -49.8(13) . . . . ?
K2 O7 C21 C22 -49.1(13) . . . . ?
K2 O7 C20 C19 50.5(14) . . . . ?
K2 O9 C26 C25 56.8(15) . . . . ?
K2 O9 C27 C28 -50.4(15) . . . . ?
K2 O8 C23 C24 54.3(14) . . . . ?
K2 O8 C22 C21 -51.7(13) . . . . ?
K2 N3 C30 C29 41.9(14) . . . . ?
K2 N3 C19 C20 39.5(13) . . . . ?
K2 N3 C31 C32 38.4(13) . . . . ?
K2 O12 C35 C36 58.0(14) . . . . ?
K2 O12 C34 C33 -56.2(12) . . . . ?
K2 O10 C28 C27 -49.4(14) . . . . ?
K2 O10 C29 C30 56.1(13) . . . . ?
K6 O35 C107 C108 -50.1(12) . . . . ?
K6 O35 C106 C105 47.5(12) . . . . ?
K6 O34 C100 C99 58.4(13) . . . . ?
K6 O34 C101 C102 -53.3(13) . . . . ?
K6 O32 C95 C96 -43.9(15) . . . . ?
K6 O32 C94 C93 52.0(13) . . . . ?
K6 O33 C98 C97 -33.7(14) . . . . ?
K6 O33 C99 C100 33.8(13) . . . . ?
K6 O36 C105 C106 45.0(13) . . . . ?
K6 O36 C104 C103 -52.4(12) . . . . ?
K6 N12 C97 C98 -48.4(13) . . . . ?
K6 N12 C96 C95 -49.3(12) . . . . ?
K6 O31 C93 C94 44.9(14) . . . . ?
K5 O26 C77 C78 54.8(19) . . . . ?
K5 O26 C76 C75 -47.5(18) . . . . ?
K5 O30 C89 C90 51.3(14) . . . . ?
K5 O30 C88 C87 -49.8(15) . . . . ?
K5 O25 C74 C73 39(2) . . . . ?
K5 O25 C75 C76 -54.3(17) . . . . ?
K5 O27 C81 C82 -49.2(15) . . . . ?
K5 O27 C80 C79 50.4(16) . . . . ?
K5 N10 C79 C80 38.7(18) . . . . ?
K5 N10 C90 C89 46.4(16) . . . . ?
K5 N10 C78 C77 32(2) . . . . ?
K5 O28 C83 C84 37.9(16) . . . . ?
K5 O28 C82 C81 -48.5(16) . . . . ?
K5 O29 C86 C85 52.1(16) . . . . ?
K5 O29 C87 C88 -42.0(18) . . . . ?
K5 N9 C85 C86 41.4(18) . . . . ?
K5 N9 C73 C74 52.1(16) . . . . ?
K3 O16 C46 C45 46.1(15) . . . . ?
K3 O16 C47 C48 -44.2(15) . . . . ?
K3 O13 C38 C37 -42.3(15) . . . . ?
K3 O13 C39 C40 48.4(13) . . . . ?
K3 O15 C44 C43 -44.5(14) . . . . ?
K3 O15 C45 C46 47.0(13) . . . . ?
K3 O18 C53 C54 -47.5(14) . . . . ?
K3 O18 C52 C51 49.3(14) . . . . ?
K3 O14 C40 C39 52.6(13) . . . . ?
K3 O14 C41 C42 -48.2(14) . . . . ?
K3 O17 C51 C52 46.6(13) . . . . ?
K3 O17 C50 C49 -46.6(14) . . . . ?
K3 N6 C54 C53 -45.5(13) . . . . ?
K3 N6 C43 C44 -41.6(15) . . . . ?
K3 N6 C42 C41 -45.4(13) . . . . ?
K3 N5 C48 C47 -50.4(14) . . . . ?
K3 N5 C49 C50 -47.2(16) . . . . ?
K1 O2 C4 C3 26.1(17) . . . . ?
K1 O2 C5 C6 60.5(14) . . . . ?
K1 O6 C16 C15 -45.4(15) . . . . ?
K1 O6 C17 C18 48.6(14) . . . . ?
K1 O1 C2 C1 -80.1(13) . . . . ?
K1 O1 C3 C4 61.7(16) . . . . ?
K1 O5 C15 C16 -50.6(17) . . . . ?
K1 O5 C14 C13 57.2(14) . . . . ?
K1 O4 C11 C12 38.8(13) . . . . ?
K1 O4 C10 C9 -48.7(16) . . . . ?
K1 O3 C8 C7 56.3(15) . . . . ?
K1 O3 C9 C10 -42.6(15) . . . . ?
K1 N1 C1 C2 -10.7(17) . . . . ?
K1 N1 C12 C11 51.4(10) . . . . ?
K1 N1 C13 C14 52.3(12) . . . . ?
K1 N2 C18 C17 44.8(14) . . . . ?
K1 N2 C6 C5 37.6(16) . . . . ?
K1 N2 C7 C8 40.3(15) . . . . ?
O24 C71 C72 N8 -70.5(17) . . . . ?
O2 C4 C3 O1 -63(2) . . . . ?
O2 C5 C6 N2 -66.8(18) . . . . ?
O34 C100 C99 O33 -61.3(14) . . . . ?
O11 C32 C31 N3 -64.4(15) . . . . ?
O11 C33 C34 O12 72.8(14) . . . . ?
C130 C129 C128 Nb2 -54.9(10) . . . . ?
C130 C129 C128 C127 -3.2(19) . . . . ?
C130 C131 C132 Nb2 53.5(11) . . . . ?
C130 C131 C132 C127 -2.7(19) . . . . ?
O6 C16 C15 O5 65.5(19) . . . . ?
O6 C17 C18 N2 -65.4(17) . . . . ?
O16 C46 C45 O15 -62.1(15) . . . . ?
O16 C47 C48 N5 66.2(17) . . . . ?
C129 C130 C131 Nb2 61.8(10) . . . . ?
C129 C130 C131 C135 -169.9(11) . . . . ?
C129 C130 C131 C132 8.3(17) . . . . ?
C131 C130 C129 Nb2 -61.9(10) . . . . ?
C131 C130 C129 C128 -5.6(17) . . . . ?
C131 C130 C129 C134 165.5(11) . . . . ?
O13 C38 C37 N5 62.1(17) . . . . ?
O23 C69 C70 O24 60.2(16) . . . . ?
O23 C68 C67 N7 -71.7(16) . . . . ?
O1 C2 C1 N1 63.5(19) . . . . ?
O22 C64 C63 O21 67.8(14) . . . . ?
O32 C95 C96 N12 64.8(15) . . . . ?
O15 C44 C43 N6 58.4(17) . . . . ?
O7 C21 C22 O8 67.7(15) . . . . ?
O7 C20 C19 N3 -62.3(16) . . . . ?
C120 C121 C122 Nb4 57.1(12) . . . . ?
C120 C121 C122 C123 3(2) . . . . ?
C141 C136 C137 Nb1 57.7(12) . . . . ?
C141 C136 C137 C138 -3(2) . . . . ?
C141 C140 C139 Nb1 -62.8(10) . . . . ?
C141 C140 C139 C138 -2(2) . . . . ?
C135 C131 C132 Nb2 -128.3(11) . . . . ?
C135 C131 C132 C127 175.5(12) . . . . ?
C92 C91 N11 K6 -39.7(14) . . . . ?
C92 C91 N11 C102 80.1(15) . . . . ?
C92 C91 N11 C103 -158.5(12) . . . . ?
C92 O31 C93 C94 177.2(12) . . . . ?
O8 C23 C24 N4 -64.0(15) . . . . ?
C132 C127 C128 Nb2 61.7(10) . . . . ?
C132 C127 C128 C129 9(2) . . . . ?
O26 C77 C78 N10 -61(2) . . . . ?
C136 C141 C140 Nb1 -55.9(13) . . . . ?
C136 C141 C140 C139 5.9(19) . . . . ?
C136 C141 C140 C143 174.5(14) . . . . ?
C136 C137 C138 Nb1 59.1(12) . . . . ?
C136 C137 C138 C139 6(2) . . . . ?
C136 C137 C138 C144 -173.2(13) . . . . ?
O30 C89 C90 N10 -68.8(18) . . . . ?
C121 C120 C119 Nb4 -61.8(12) . . . . ?
C121 C120 C119 C118 -9(2) . . . . ?
C121 C120 C119 C125 164.0(15) . . . . ?
C123 C118 C119 Nb4 54.7(12) . . . . ?
C123 C118 C119 C120 2(2) . . . . ?
C123 C118 C119 C125 -170.5(14) . . . . ?
O36 C105 C106 O35 -62.9(14) . . . . ?
C140 C141 C136 Nb1 53.8(12) . . . . ?
C140 C141 C136 C137 -4(2) . . . . ?
C140 C141 C136 C142 -176.5(13) . . . . ?
C140 C139 C138 Nb1 -56.8(13) . . . . ?
C140 C139 C138 C137 -3(2) . . . . ?
C140 C139 C138 C144 175.9(13) . . . . ?
C69 O23 C68 C67 -172.6(12) . . . . ?
O19 C57 C58 O20 56.8(15) . . . . ?
N3 C30 C29 O10 -67.2(16) . . . . ?
C109 C114 C113 Nb3 -53.1(13) . . . . ?
C109 C114 C113 C112 -1(2) . . . . ?
C109 C114 C113 C115 177.3(14) . . . . ?
C109 C110 C111 Nb3 55.5(11) . . . . ?
C109 C110 C111 C112 4(2) . . . . ?
C109 C110 C111 C117 -175.4(13) . . . . ?
C71 O24 C70 C69 175.4(12) . . . . ?
C128 C127 C132 Nb2 -63.5(10) . . . . ?
C128 C127 C132 C131 -5.6(18) . . . . ?
C118 C123 C122 Nb4 -62.8(11) . . . . ?
C118 C123 C122 C121 -9(2) . . . . ?
C4 O2 C5 C6 -171.7(13) . . . . ?
O25 C74 C73 N9 -61(2) . . . . ?
O25 C75 C76 O26 69.1(19) . . . . ?
C108 N12 C97 C98 -170.5(12) . . . . ?
C108 N12 C96 C95 71.7(15) . . . . ?
C122 C123 C118 Nb4 61.9(10) . . . . ?
C122 C123 C118 C119 6(2) . . . . ?
C107 O35 C106 C105 -178.4(11) . . . . ?
C107 C108 N12 K6 -46.8(13) . . . . ?
C107 C108 N12 C97 73.9(15) . . . . ?
C107 C108 N12 C96 -166.0(12) . . . . ?
C105 O36 C104 C103 174.3(11) . . . . ?
N12 C108 C107 O35 65.3(15) . . . . ?
N12 C97 C98 O33 54.9(15) . . . . ?
C16 O6 C17 C18 179.7(12) . . . . ?
C111 C112 C113 Nb3 64.3(11) . . . . ?
C111 C112 C113 C114 10(2) . . . . ?
C111 C112 C113 C115 -167.8(13) . . . . ?
C111 C110 C109 Nb3 -57.3(12) . . . . ?
C111 C110 C109 C114 6.5(19) . . . . ?
C111 C110 C109 C116 170.8(13) . . . . ?
C38 O13 C39 C40 -173.4(12) . . . . ?
C38 C37 N5 K3 -46.0(14) . . . . ?
C38 C37 N5 C48 68.8(16) . . . . ?
C38 C37 N5 C49 -163.8(13) . . . . ?
C89 O30 C88 C87 -178.5(13) . . . . ?
C124 C123 C118 Nb4 -131.3(13) . . . . ?
C124 C123 C118 C119 172.4(14) . . . . ?
C124 C123 C122 Nb4 130.4(13) . . . . ?
C124 C123 C122 C121 -175.3(14) . . . . ?
O14 C40 C39 O13 -68.5(15) . . . . ?
O27 C81 C82 O28 63.7(17) . . . . ?
C32 O11 C33 C34 174.8(12) . . . . ?
N10 C79 C80 O27 -59(2) . . . . ?
C37 N5 C48 C47 -166.7(13) . . . . ?
C37 N5 C49 C50 70.4(17) . . . . ?
C119 C120 C121 Nb4 63.9(13) . . . . ?
C119 C120 C121 C122 6(2) . . . . ?
C119 C120 C121 C126 -166.7(15) . . . . ?
C91 C92 O31 K6 -54.8(15) . . . . ?
C91 C92 O31 C93 169.1(13) . . . . ?
C126 C121 C122 Nb4 -129.9(14) . . . . ?
C126 C121 C122 C123 176.3(14) . . . . ?
C70 O24 C71 C72 -172.1(12) . . . . ?
C64 O22 C65 C66 -173.6(11) . . . . ?
O3 C8 C7 N2 -67.8(17) . . . . ?
O3 C9 C10 O4 64.4(18) . . . . ?
O17 C51 C52 O18 -64.5(16) . . . . ?
O17 C50 C49 N5 65.6(17) . . . . ?
C113 C114 C109 Nb3 56.1(14) . . . . ?
C113 C114 C109 C110 -8(2) . . . . ?
C113 C114 C109 C116 -171.8(15) . . . . ?
C113 C112 C111 Nb3 -64.6(11) . . . . ?
C113 C112 C111 C110 -12(2) . . . . ?
C113 C112 C111 C117 167.1(13) . . . . ?
N6 C54 C53 O18 63.1(16) . . . . ?
N6 C42 C41 O14 62.5(15) . . . . ?
O10 C28 C27 O9 68.4(17) . . . . ?
C134 C129 C128 Nb2 134.5(12) . . . . ?
C134 C129 C128 C127 -173.9(13) . . . . ?
N8 C60 C59 O20 -66.6(19) . . . . ?
N8 C61 C62 O21 -63.4(16) . . . . ?
C60 N8 C72 C71 164.6(13) . . . . ?
C60 N8 C61 C62 -76.3(16) . . . . ?
C44 O15 C45 C46 -175.6(12) . . . . ?
N7 C66 C65 O22 -69.4(16) . . . . ?
N7 C55 C56 O19 -56.6(18) . . . . ?
C54 N6 C43 C44 -163.4(13) . . . . ?
C54 N6 C42 C41 78.3(14) . . . . ?
C72 N8 C60 C59 -76.7(16) . . . . ?
C72 N8 C61 C62 159.7(13) . . . . ?
C63 O21 C62 C61 179.4(12) . . . . ?
C21 O7 C20 C19 -176.8(12) . . . . ?
C5 O2 C4 C3 -103.3(17) . . . . ?
C46 O16 C47 C48 174.3(13) . . . . ?
C26 O9 C27 C28 177.2(14) . . . . ?
C26 C25 N4 K2 44.6(14) . . . . ?
C26 C25 N4 C36 -78.5(15) . . . . ?
C26 C25 N4 C24 161.9(12) . . . . ?
C40 O14 C41 C42 -177.7(12) . . . . ?
C35 O12 C34 C33 175.9(12) . . . . ?
C35 C36 N4 K2 42.5(15) . . . . ?
C35 C36 N4 C25 164.1(13) . . . . ?
C35 C36 N4 C24 -76.7(15) . . . . ?
C2 O1 C3 C4 170.0(14) . . . . ?
C15 O5 C14 C13 -173.2(14) . . . . ?
C51 O17 C50 C49 179.3(13) . . . . ?
C68 O23 C69 C70 -176.0(12) . . . . ?
C39 O13 C38 C37 179.3(12) . . . . ?
C133 C127 C132 Nb2 130.0(13) . . . . ?
C133 C127 C132 C131 -172.0(13) . . . . ?
C133 C127 C128 Nb2 -132.6(14) . . . . ?
C133 C127 C128 C129 174.3(14) . . . . ?
C47 O16 C46 C45 -171.3(13) . . . . ?
C66 N7 C55 C56 -72.6(16) . . . . ?
C66 N7 C67 C68 164.7(13) . . . . ?
C142 C136 C137 Nb1 -129.3(13) . . . . ?
C142 C136 C137 C138 170.5(14) . . . . ?
N1 C12 C11 O4 -62.2(14) . . . . ?
N1 C13 C14 O5 -75.3(16) . . . . ?
C61 N8 C60 C59 158.8(13) . . . . ?
C61 N8 C72 C71 -69.5(16) . . . . ?
C97 N12 C96 C95 -167.8(11) . . . . ?
C57 O19 C56 C55 178.4(13) . . . . ?
C17 O6 C16 C15 -178.0(13) . . . . ?
C43 N6 C54 C53 76.1(15) . . . . ?
C43 N6 C42 C41 -166.4(11) . . . . ?
C20 O7 C21 C22 176.5(12) . . . . ?
C30 N3 C19 C20 158.5(12) . . . . ?
C30 N3 C31 C32 -81.9(14) . . . . ?
C143 C140 C139 Nb1 128.6(14) . . . . ?
C143 C140 C139 C138 -171.0(15) . . . . ?
C95 O32 C94 C93 -170.9(12) . . . . ?
C98 O33 C99 C100 -162.7(11) . . . . ?
C33 O11 C32 C31 -168.6(12) . . . . ?
O29 C86 C85 N9 -66(2) . . . . ?
O29 C87 C88 O30 62.2(18) . . . . ?
C106 O35 C107 C108 176.8(10) . . . . ?
C100 O34 C101 C102 -176.6(11) . . . . ?
C99 O33 C98 C97 163.6(10) . . . . ?
O31 C92 C91 N11 66.1(17) . . . . ?
O31 C93 C94 O32 -61.1(15) . . . . ?
C53 O18 C52 C51 -174.5(12) . . . . ?
N11 C102 C101 O34 67.0(16) . . . . ?
N11 C103 C104 O36 69.0(16) . . . . ?
C45 O15 C44 C43 -179.8(11) . . . . ?
C58 O20 C59 C60 -167.3(13) . . . . ?
C23 O8 C22 C21 173.2(12) . . . . ?
C23 C24 N4 K2 40.7(14) . . . . ?
C23 C24 N4 C25 -76.0(14) . . . . ?
C23 C24 N4 C36 161.0(12) . . . . ?
C104 O36 C105 C106 179.2(11) . . . . ?
C104 C103 N11 K6 -46.2(14) . . . . ?
C104 C103 N11 C91 74.1(16) . . . . ?
C104 C103 N11 C102 -166.5(13) . . . . ?
C81 O27 C80 C79 180.0(13) . . . . ?
C28 O10 C29 C30 -173.9(12) . . . . ?
C34 O12 C35 C36 -176.9(13) . . . . ?
C62 O21 C63 C64 175.5(12) . . . . ?
C86 O29 C87 C88 -179.0(15) . . . . ?
C29 O10 C28 C27 178.6(13) . . . . ?
C101 O34 C100 C99 -174.9(12) . . . . ?
C101 C102 N11 K6 -43.4(14) . . . . ?
C101 C102 N11 C91 -162.8(12) . . . . ?
C101 C102 N11 C103 75.0(16) . . . . ?
C84 N9 C85 C86 -77(2) . . . . ?
C84 N9 C73 C74 167.9(15) . . . . ?
C83 O28 C82 C81 172.5(13) . . . . ?
C83 C84 N9 K5 41.3(18) . . . . ?
C83 C84 N9 C85 159.6(16) . . . . ?
C83 C84 N9 C73 -73.7(19) . . . . ?
N4 C25 C26 O9 -70.2(17) . . . . ?
N4 C36 C35 O12 -68.3(17) . . . . ?
C55 N7 C66 C65 162.8(13) . . . . ?
C55 N7 C67 C68 -74.6(15) . . . . ?
C50 O17 C51 C52 -178.8(11) . . . . ?
C22 O8 C23 C24 -172.0(12) . . . . ?
C19 N3 C30 C29 -77.6(14) . . . . ?
C19 N3 C31 C32 159.7(12) . . . . ?
N9 C84 C83 O28 -56(2) . . . . ?
C87 O29 C86 C85 -170.3(14) . . . . ?
C18 N2 C6 C5 157.9(14) . . . . ?
C18 N2 C7 C8 -77.5(16) . . . . ?
C31 N3 C30 C29 162.6(12) . . . . ?
C31 N3 C19 C20 -81.8(14) . . . . ?
C85 N9 C73 C74 -68(2) . . . . ?
C56 O19 C57 C58 169.7(12) . . . . ?
C94 O32 C95 C96 178.8(12) . . . . ?
C42 N6 C54 C53 -171.0(12) . . . . ?
C42 N6 C43 C44 81.7(15) . . . . ?
C96 N12 C97 C98 69.9(15) . . . . ?
C8 O3 C9 C10 -174.2(13) . . . . ?
C9 O3 C8 C7 -172.6(13) . . . . ?
C52 O18 C53 C54 176.7(12) . . . . ?
C1 N1 C12 C11 -66.5(14) . . . . ?
C1 N1 C13 C14 169.5(12) . . . . ?
C48 N5 C49 C50 -164.0(14) . . . . ?
C6 N2 C18 C17 -76.6(16) . . . . ?
C6 N2 C7 C8 162.4(13) . . . . ?
C12 N1 C1 C2 107.7(15) . . . . ?
C12 N1 C13 C14 -66.4(14) . . . . ?
C3 O1 C2 C1 166.7(14) . . . . ?
C88 O30 C89 C90 178.7(13) . . . . ?
C13 N1 C1 C2 -128.1(15) . . . . ?
C13 N1 C12 C11 169.7(9) . . . . ?
C27 O9 C26 C25 -172.6(13) . . . . ?
C67 N7 C66 C65 -75.5(15) . . . . ?
C67 N7 C55 C56 168.9(12) . . . . ?
C7 N2 C18 C17 161.6(13) . . . . ?
C7 N2 C6 C5 -82.6(17) . . . . ?
C59 O20 C58 C57 -170.4(13) . . . . ?
C11 O4 C10 C9 169.5(13) . . . . ?
C79 N10 C90 C89 160.4(15) . . . . ?
C79 N10 C78 C77 -87.8(19) . . . . ?
C77 O26 C76 C75 -175.2(17) . . . . ?
C10 O4 C11 C12 176.7(12) . . . . ?
C41 O14 C40 C39 -174.9(12) . . . . ?
C80 O27 C81 C82 175.4(15) . . . . ?
C82 O28 C83 C84 178.6(14) . . . . ?
C65 O22 C64 C63 -177.7(11) . . . . ?
C90 N10 C79 C80 -74.9(19) . . . . ?
C90 N10 C78 C77 153.3(16) . . . . ?
C78 N10 C79 C80 162.3(16) . . . . ?
C78 N10 C90 C89 -77.9(19) . . . . ?
C74 O25 C75 C76 160.8(16) . . . . ?
C14 O5 C15 C16 -179.7(14) . . . . ?
C49 N5 C48 C47 68.2(17) . . . . ?
C73 N9 C85 C86 161.4(16) . . . . ?
C75 O25 C74 C73 178.7(15) . . . . ?
C76 O26 C77 C78 -177.7(17) . . . . ?
C0AA C5AA C4AA C3AA -12(3) . . . . ?
C0AA C1AA C2AA C3AA 5(3) . . . . ?
C5AA C0AA C1AA C2AA -6(3) . . . . ?
C5AA C4AA C3AA C2AA 11(3) . . . . ?
C1AA C0AA C5AA C4AA 9(3) . . . . ?
C4AA C3AA C2AA C1AA -7(3) . . . . ?
C6AA C0AA C5AA C4AA -175.3(19) . . . . ?
C6AA C0AA C1AA C2AA 179(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 57 electrons were 
found in a volume of 365Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 50 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.321 0.916 0.531 365.2 57.4 '1 toluene'
2 0.232 0.440 0.214 35.7 0.0 ?
3 0.500 0.937 0.007 7.2 0.6 ?
4 0.736 0.075 0.163 8.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.522(5)
2 0.478(5)
# start Validation Reply Form
_vrf_PLAT307_Bi10GaNb2Mes2       
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual) Bi1 Check
RESPONSE: The bond lengths in these types of compounds are normal and well
within the expected range.
;
_vrf_PLAT308_Bi10GaNb2Mes2       
;
PROBLEM: Single Bonded Metal Atom in Structure (Unusual) Bi0B Check
RESPONSE: The bond lengths in these types of compounds are normal and well
within the expected range.
;
_vrf_PLAT342_Bi10GaNb2Mes2       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02068 Ang.
RESPONSE: The is due to the disorded of the toluene or 2.2.2-crypt molecule. 
;
_vrf_PLAT936_Bi10GaNb2Mes2       
;
PROBLEM: The Embedded .res File Includes a DAMP Command .     2000.0 Report
RESPONSE: This may be due to the presence of heavy atoms with
 small signs of disorder which have been dealt with the DAMP function by
 using OLEX2. A thorough examination of this compound has been made and no
 anomalities are present.
;
_vrf_PLAT410_Bi10GaNb2Mes2       
;
PROBLEM:  Short Intra H...H Contact H12J ..H14B . 1.83 Ang. 
 x,y,z = 1_555 Check
RESPONSE:  Short intra H12J...H14B contact happens on the 2.2.2-crypt 
molecule, but they don't have a vital effect on the structure of this 
anions.

;






