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

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

data_complex_1
_database_code_depnum_ccdc_archive 'CCDC 2055162'
loop_
_audit_author_name
_audit_author_address
'Lei Qiao'
;Nankai University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2021-01-06
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'Bi6 C9 Mo3 O9, 2(C18 H36 K N2 O6), C18 H35.045 K N2 O6, C17 H33.46 K N2 O5'
_chemical_formula_sum            'C81 H144.01 Bi6 K4 Mo3 N8 O33'
_chemical_formula_weight         3456.14
_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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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'
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.0576(2)
_cell_length_b                   16.1907(3)
_cell_length_c                   30.1290(3)
_cell_angle_alpha                76.0792(11)
_cell_angle_beta                 77.6588(10)
_cell_angle_gamma                62.9932(15)
_cell_volume                     6305.52(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34028
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6290
_cell_measurement_theta_min      3.9480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    20.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21389
_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_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61639
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         3.976
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.996
_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  -3.50   0.50    0.50    --    0.00 -77.00  90.00   87
  2  ω    -89.00 -25.00   0.50    0.50    --    0.00 -38.00 -60.00  128
  3  ω     -6.00  39.50   0.50    0.50    --    0.00  82.00  60.00   91
  4  ω    -32.00  33.50   0.50    0.50    --    0.00 -82.00 -60.00  131
  5  ω    -34.00   3.50   0.50    0.50    --    0.00  82.00 120.00   75
  6  ω     -3.00  24.50   0.50    0.50    --    0.00 -82.00   0.00   55
  7  ω    -39.00  -7.50   0.50    0.50    --    0.00 -82.00  60.00   63
  8  ω    -31.00  32.50   0.50    0.50    --    0.00 -82.00-180.00  127
  9  ω    -16.00  22.00   0.50    0.50    --    0.00 -38.00 -60.00   76
 10  ω     13.00 124.50   0.50    2.00    --  101.30 -57.00 120.00  223
 11  ω     89.00 115.00   0.50    2.00    --  101.30 -57.00 -90.00   52
 12  ω     12.00  71.50   0.50    2.00    --  101.30 -57.00 -90.00  119
 13  ω     14.00 125.00   0.50    2.00    --  101.30 -38.00 -90.00  222
 14  ω     60.00 103.50   0.50    2.00    --  101.30 -82.00 -90.00   87
 15  ω     82.00 109.50   0.50    2.00    --  101.30 -82.00  60.00   55
 16  ω     23.00  76.50   0.50    2.00    --  101.30 -82.00  60.00  107
 17  ω     27.00 133.00   0.50    2.00    --  101.30 -82.00 120.00  212
 18  ω     21.00 108.50   0.50    2.00    --  101.30 -38.00 120.00  175
 19  ω     96.00 136.00   0.50    2.00    --  101.30 -82.00-180.00   80
 20  ω     34.00 128.00   0.50    2.00    --  101.30 -82.00 -30.00  188
 21  ω     78.00 157.50   0.50    2.00    --  101.30  38.00  90.00  159
 22  ω     47.00 109.00   0.50    2.00    --  101.30 -82.00  30.00  124
 23  ω     69.00 177.00   0.50    2.00    --  101.30  19.00  60.00  216
 24  ω     16.00  41.50   0.50    2.00    --  101.30 -82.00 -90.00   51
 25  ω     82.00 107.50   0.50    2.00    --  101.30 -82.00-150.00   51
 26  ω    117.00 142.50   0.50    2.00    --  101.30  77.00 -60.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0051566000
_diffrn_orient_matrix_UB_12      -0.0952040000
_diffrn_orient_matrix_UB_13      0.0188637000
_diffrn_orient_matrix_UB_21      -0.0819230000
_diffrn_orient_matrix_UB_22      0.0275129000
_diffrn_orient_matrix_UB_23      -0.0308108000
_diffrn_orient_matrix_UB_31      0.0815116000
_diffrn_orient_matrix_UB_32      -0.0436306000
_diffrn_orient_matrix_UB_33      -0.0388726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19401
_reflns_number_total             22367
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-beta (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         7.002
_refine_diff_density_min         -5.144
_refine_diff_density_rms         0.435
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         22367
_refine_ls_number_restraints     7370
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0927
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1612P)²+209.6449P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2488
_refine_ls_wR_factor_ref         0.2556
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 N7-C37 = N7-C48 = N7-C49 = N8-C43 = N8-C54
 1.49 with sigma of 0.01
 N7'-C37' = N7'-C48' = N7'-C49 = N8'-C43' = N8'-C54'
 1.49 with sigma of 0.01
 C37-C38 = C39-C40 = C41-C42 = C53-C54 = C51-C52
 1.54 with sigma of 0.01
 C37'-C38' = C39-C40' = C41'-C42 = C53'-C54' = C51'-C52
 1.54 with sigma of 0.01
 C49-C50
 1.54 with sigma of 0.01
 O13-C50 = O13-C51 = O14-C52 = O14-C53
 1.43 with sigma of 0.01
 O13-C51' = O14'-C52 = O14'-C53'
 1.43 with sigma of 0.01
 O18-C44 = O18-C45 = O17-C46 = O17-C47
 1.43 with sigma of 0.01
 O18'-C44' = O17'-C46' = O17'-C47
 1.43 with sigma of 0.01
 O15-C40 = O15-C41
 1.43 with sigma of 0.01
 O15'-C40' = O15'-C41'
 1.43 with sigma of 0.01
 N7-C49
 1.49 with sigma of 0.01
 N8-C43
 1.49 with sigma of 0.01
 C44-C43
 1.54 with sigma of 0.01
 O18'-C45
 1.43 with sigma of 0.01
 C55'-N5' = C66'-N5' = C65'-N5' = C60'-N6
 1.49 with sigma of 0.01
 C55-N5 = C66-N5 = C67-N5 = C60-N6 = C61-N6 = C72-N6
 1.49 with sigma of 0.01
 C69-C70 = C67-C68 = C69'-C70' = C67'-C68'
 1.54 with sigma of 0.01
 C55'-C56' = C59-C60' = C63-C64' = C65'-C66' = C71'-C72
 1.54 with sigma of 0.01
 C55-C56 = C59-C60 = C61-C62 = C63-C64 = C65-C66 = C71-C72
 1.54 with sigma of 0.01
3. 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
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(K3) = Uanis(K3')
Uanis(K4) = Uanis(K4')
Uanis(O14) = Uanis(O14')
Uanis(O15) = Uanis(O15')
Uanis(O17) = Uanis(O17')
Uanis(O18) = Uanis(O18')
Uanis(O20) = Uanis(O20')
Uanis(O21) = Uanis(O21')
Uanis(O22) = Uanis(O22')
Uanis(O28) = Uanis(O28')
Uanis(O30) = Uanis(O30')
Uanis(N5) = Uanis(N5')
Uanis(N7) = Uanis(N7')
Uanis(N8) = Uanis(N8')
Uanis(C37) = Uanis(C37')
Uanis(C38) = Uanis(C38')
Uanis(C40) = Uanis(C40')
Uanis(C41) = Uanis(C41')
Uanis(C43) = Uanis(C43')
Uanis(C44) = Uanis(C44')
Uanis(C46) = Uanis(C46')
Uanis(C48) = Uanis(C48')
Uanis(C51) = Uanis(C51')
Uanis(C53) = Uanis(C53')
Uanis(C54) = Uanis(C54')
Uanis(C55) = Uanis(C55')
Uanis(C56) = Uanis(C56')
Uanis(C60) = Uanis(C60')
Uanis(C64) = Uanis(C64')
Uanis(C65) = Uanis(C65')
Uanis(C66) = Uanis(C66')
Uanis(C67) = Uanis(C67')
Uanis(C68) = Uanis(C68')
Uanis(C69) = Uanis(C69')
Uanis(C70) = Uanis(C70')
Uanis(C71) = Uanis(C71')
4. Others
 Sof(K3')=Sof(O14')=Sof(O15')=Sof(O17')=Sof(O18')=Sof(N7')=Sof(N8')=Sof(C37')=
 Sof(H37c)=Sof(H37d)=Sof(C38')=Sof(H38c)=Sof(H38d)=Sof(H39c)=Sof(H39d)=
 Sof(C40')=Sof(H40c)=Sof(H40d)=Sof(C41')=Sof(H41c)=Sof(H41d)=Sof(H42c)=
 Sof(H42d)=Sof(C43')=Sof(H43a)=Sof(H43b)=Sof(C44')=Sof(H44c)=Sof(H44d)=
 Sof(H45c)=Sof(H45d)=Sof(C46')=Sof(H46c)=Sof(H46d)=Sof(H47c)=Sof(H47d)=
 Sof(C48')=Sof(H48c)=Sof(H48d)=Sof(H49c)=Sof(H49d)=Sof(C51')=Sof(H51c)=
 Sof(H51d)=Sof(H52c)=Sof(H52d)=Sof(C53')=Sof(H53c)=Sof(H53d)=Sof(C54')=
 Sof(H54c)=Sof(H54d)=1-FVAR(1)
 Sof(K3)=Sof(O14)=Sof(O15)=Sof(O17)=Sof(O18)=Sof(N7)=Sof(N8)=Sof(C37)=
 Sof(H37a)=Sof(H37b)=Sof(C38)=Sof(H38a)=Sof(H38b)=Sof(H39a)=Sof(H39b)=Sof(C40)=
 Sof(H40a)=Sof(H40b)=Sof(C41)=Sof(H41a)=Sof(H41b)=Sof(H42a)=Sof(H42b)=Sof(C43)=
 Sof(C44)=Sof(H44a)=Sof(H44b)=Sof(H45a)=Sof(H45b)=Sof(C46)=Sof(H46a)=Sof(H46b)=
 Sof(H47a)=Sof(H47b)=Sof(C48)=Sof(H48a)=Sof(H48b)=Sof(H49a)=Sof(H49b)=Sof(C51)=
 Sof(H51a)=Sof(H51b)=Sof(H52a)=Sof(H52b)=Sof(C53)=Sof(H53a)=Sof(H53b)=Sof(C54)=
 Sof(H54a)=Sof(H54b)=FVAR(1)
 Sof(K4')=Sof(O20')=Sof(O21')=Sof(O22')=Sof(N5')=Sof(C55')=Sof(H55c)=Sof(H55d)=
 Sof(C56')=Sof(H56c)=Sof(H56d)=Sof(H59c)=Sof(H59d)=Sof(C60')=Sof(H60c)=
 Sof(H60d)=Sof(H62c)=Sof(H62d)=Sof(H63c)=Sof(H63d)=Sof(C64')=Sof(H64c)=
 Sof(H64d)=Sof(C65')=Sof(H65')=Sof(C66')=Sof(H66c)=Sof(H66d)=Sof(C67')=
 Sof(H67c)=Sof(H67d)=Sof(C68')=Sof(H68c)=Sof(H68d)=Sof(C69')=Sof(H69c)=
 Sof(H69d)=Sof(C70')=Sof(H70c)=Sof(H70d)=Sof(C71')=Sof(H71c)=Sof(H71d)=
 Sof(H72c)=Sof(H72d)=1-FVAR(2)
 Sof(K4)=Sof(O20)=Sof(O21)=Sof(O22)=Sof(N5)=Sof(C55)=Sof(H55a)=Sof(H55b)=
 Sof(C56)=Sof(H56a)=Sof(H56b)=Sof(H59a)=Sof(H59b)=Sof(C60)=Sof(H60a)=Sof(H60b)=
 Sof(H62a)=Sof(H62b)=Sof(H63a)=Sof(H63b)=Sof(C64)=Sof(H64a)=Sof(H64b)=Sof(C65)=
 Sof(H65a)=Sof(H65b)=Sof(C66)=Sof(H66a)=Sof(H66b)=Sof(C67)=Sof(H67a)=Sof(H67b)=
 Sof(C68)=Sof(H68a)=Sof(H68b)=Sof(C69)=Sof(H69a)=Sof(H69b)=Sof(C70)=Sof(H70a)=
 Sof(H70b)=Sof(C71)=Sof(H71a)=Sof(H71b)=Sof(H72a)=Sof(H72b)=FVAR(2)
 Sof(O28')=Sof(O30')=1-FVAR(3)
 Sof(O28)=Sof(O30)=FVAR(3)
 Fixed Sof: O23(0.5) O24(0.5) C57(0.5) H57a(0.5) H57b(0.5) C58(0.5) H58a(0.5)
 H58b(0.5)
5.a Ternary CH refined with riding coordinates:
 C65'(H65')
5.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C7(H7a,H7b), C8(H8a,H8b), C9(H9a,H9b), C10(H10a,H10b), C11(H11a,H11b),
 C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b), C16(H16a,H16b),
  C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C21(H21a,
 H21b), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b), C25(H25a,H25b),
 C26(H26a,H26b), C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b), C30(H30a,H30b),
  C31(H31a,H31b), C32(H32a,H32b), C33(H33a,H33b), C34(H34a,H34b), C35(H35a,
 H35b), C36(H36a,H36b), C37(H37a,H37b), C38(H38a,H38b), C37'(H37c,H37d),
 C38'(H38c,H38d), C39(H39a,H39b), C39(H39c,H39d), C40(H40a,H40b), C41(H41a,
 H41b), C40'(H40c,H40d), C41'(H41c,H41d), C42(H42c,H42d), C42(H42a,H42b),
 C44(H44a,H44b), C43'(H43a,H43b), C44'(H44c,H44d), C45(H45a,H45b), C45(H45c,
 H45d), C46(H46a,H46b), C46'(H46c,H46d), C47(H47c,H47d), C47(H47a,H47b),
 C48(H48a,H48b), C48'(H48c,H48d), C49(H49a,H49b), C49(H49c,H49d), C50(H50a,
 H50b), C51(H51a,H51b), C51'(H51c,H51d), C52(H52a,H52b), C52(H52c,H52d),
 C53(H53a,H53b), C54(H54a,H54b), C53'(H53c,H53d), C54'(H54c,H54d), C55(H55a,
 H55b), C56(H56a,H56b), C55'(H55c,H55d), C56'(H56c,H56d), C57(H57a,H57b),
 C58(H58a,H58b), C59(H59a,H59b), C59(H59c,H59d), C60(H60a,H60b), C60'(H60c,
 H60d), C61(H61a,H61b), C62(H62c,H62d), C62(H62a,H62b), C63(H63a,H63b),
 C63(H63c,H63d), C64(H64a,H64b), C65(H65a,H65b), C66(H66a,H66b), C67(H67a,H67b),
  C68(H68a,H68b), C69(H69a,H69b), C70(H70a,H70b), C71(H71a,H71b), C64'(H64c,
 H64d), C66'(H66c,H66d), C67'(H67c,H67d), C68'(H68c,H68d), C69'(H69c,H69d),
 C70'(H70c,H70d), C71'(H71c,H71d), C72(H72a,H72b), C72(H72c,H72d)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Bi1 Bi 0.34002(4) 0.13795(4) 0.29795(2) 0.02012(15) Uani 1 1 d . U . . .
Bi2 Bi 0.40965(5) 0.26457(4) 0.21998(2) 0.02526(16) Uani 1 1 d . U . . .
Bi3 Bi 0.25095(4) 0.19632(4) 0.20502(2) 0.02118(16) Uani 1 1 d . U . . .
Bi4 Bi 0.13654(5) 0.34322(4) 0.33348(2) 0.02364(16) Uani 1 1 d . U . . .
Bi5 Bi 0.21897(5) 0.45671(4) 0.25120(2) 0.02390(16) Uani 1 1 d . U . . .
Bi6 Bi 0.07011(4) 0.38114(4) 0.23564(2) 0.02522(16) Uani 1 1 d . U . . .
Mo1 Mo 0.35396(9) 0.30529(8) 0.31629(4) 0.0225(3) Uani 1 1 d . U . . .
Mo2 Mo 0.23931(10) 0.38817(9) 0.16364(4) 0.0255(3) Uani 1 1 d . U . . .
Mo3 Mo 0.12020(8) 0.19498(8) 0.29683(3) 0.0185(2) Uani 1 1 d . U . . .
K1 K 0.8595(2) 0.8309(2) 0.38892(11) 0.0273(6) Uani 1 1 d . U . . .
K2 K 0.6390(2) 0.2522(2) 0.52132(9) 0.0194(6) Uani 1 1 d . U . . .
K3 K 0.5703(7) 0.6924(7) 0.1965(4) 0.0495(12) Uani 0.477(7) 1 d . U P A 1
K4 K 0.8542(8) 0.2447(8) 0.0794(3) 0.0410(10) Uani 0.460(7) 1 d . U P B 1
K3' K 0.5471(7) 0.7034(6) 0.1707(3) 0.0495(12) Uani 0.523(7) 1 d . U P A 2
K4' K 0.8088(7) 0.2916(7) 0.0825(2) 0.0410(10) Uani 0.540(7) 1 d . U P B 2
O1 O 1.0315(10) 0.7482(9) 0.3270(5) 0.045(3) Uani 1 1 d . U . . .
O2 O 0.9679(10) 0.6301(9) 0.3994(5) 0.044(3) Uani 1 1 d . U . . .
O3 O 0.9079(8) 0.9752(7) 0.3997(3) 0.025(2) Uani 1 1 d . U . . .
O4 O 0.8945(8) 0.8364(8) 0.4770(4) 0.027(2) Uani 1 1 d . U . . .
O5 O 0.6577(9) 0.8477(9) 0.4131(4) 0.035(2) Uani 1 1 d . U . . .
O6 O 0.7151(9) 0.9422(9) 0.3277(4) 0.033(2) Uani 1 1 d . U . . .
O7 O 0.7732(8) 0.2894(8) 0.4447(4) 0.030(2) Uani 1 1 d . U . . .
O8 O 0.8100(9) 0.2661(9) 0.5359(4) 0.034(2) Uani 1 1 d . U . . .
O9 O 0.6400(8) 0.1043(7) 0.5915(3) 0.0230(19) Uani 1 1 d . U . . .
O10 O 0.6371(8) 0.0908(7) 0.4999(3) 0.0250(19) Uani 1 1 d . U . . .
O11 O 0.4565(8) 0.3803(7) 0.4899(3) 0.0247(19) Uani 1 1 d . U . . .
O12 O 0.4926(8) 0.4008(7) 0.5724(3) 0.026(2) Uani 1 1 d . U . . .
O13 O 0.6775(13) 0.5298(14) 0.2608(7) 0.081(3) Uani 1 1 d D U . . .
O14 O 0.517(2) 0.552(2) 0.2348(9) 0.065(3) Uani 0.477(7) 1 d D U P A 1
O15 O 0.352(2) 0.911(3) 0.2177(11) 0.064(3) Uani 0.477(7) 1 d D U P A 1
O14' O 0.4855(18) 0.553(2) 0.2436(10) 0.065(3) Uani 0.523(7) 1 d D U P A 2
O15' O 0.404(2) 0.848(2) 0.2222(10) 0.064(3) Uani 0.523(7) 1 d D U P A 2
O16 O 0.6045(15) 0.8368(14) 0.2220(7) 0.077(3) Uani 1 1 d . U . . .
O17 O 0.717(2) 0.656(3) 0.1300(12) 0.072(3) Uani 0.477(7) 1 d D U P A 1
O18 O 0.520(2) 0.714(2) 0.1073(8) 0.063(3) Uani 0.477(7) 1 d D U P A 1
O17' O 0.730(2) 0.657(3) 0.1099(12) 0.072(3) Uani 0.523(7) 1 d D U P A 2
O18' O 0.4700(17) 0.7625(19) 0.0828(11) 0.063(3) Uani 0.523(7) 1 d D U P A 2
O19 O 0.9382(14) 0.0817(14) 0.0955(6) 0.072(3) Uani 1 1 d . U . . .
O20 O 0.825(3) 0.189(3) 0.0146(13) 0.062(3) Uani 0.460(7) 1 d . U P B 1
O21 O 0.647(3) 0.318(3) 0.1089(11) 0.051(2) Uani 0.460(7) 1 d . U P B 1
O22 O 0.780(3) 0.281(2) 0.1698(11) 0.049(2) Uani 0.460(7) 1 d . U P B 1
O20' O 0.856(3) 0.139(3) 0.0186(11) 0.062(3) Uani 0.540(7) 1 d . U P B 2
O21' O 0.601(2) 0.362(2) 0.1081(9) 0.051(2) Uani 0.540(7) 1 d . U P B 2
O22' O 0.728(2) 0.313(2) 0.1755(9) 0.049(2) Uani 0.540(7) 1 d . U P B 2
O23 O 0.947(2) 0.368(2) 0.0808(10) 0.053(3) Uani 0.5 1 d . U P . .
O24 O 0.788(2) 0.465(2) 0.0260(10) 0.059(4) Uani 0.5 1 d . U P B .
O25 O 0.3791(10) 0.1801(9) 0.4132(4) 0.038(3) Uani 1 1 d . U . . .
O26 O 0.5825(9) 0.2557(9) 0.3020(4) 0.034(2) Uani 1 1 d . U . . .
O27 O 0.3170(9) 0.4818(8) 0.3555(4) 0.036(3) Uani 1 1 d . U . . .
O28 O 0.340(3) 0.527(2) 0.1277(10) 0.047(4) Uani 0.52(3) 1 d . U P C 1
O28' O 0.291(3) 0.559(3) 0.1255(11) 0.047(4) Uani 0.48(3) 1 d . U P C 2
O29 O 0.3521(15) 0.2968(12) 0.0768(5) 0.076(5) Uani 1 1 d . U . . .
O30 O 0.063(2) 0.534(2) 0.1084(10) 0.039(5) Uani 0.52(3) 1 d . U P C 1
O30' O 0.052(2) 0.501(3) 0.1103(11) 0.039(5) Uani 0.48(3) 1 d . U P C 2
O31 O 0.1579(10) -0.0004(8) 0.2807(4) 0.039(3) Uani 1 1 d . U . . .
O32 O -0.1084(8) 0.2633(8) 0.2979(4) 0.032(2) Uani 1 1 d . U . . .
O33 O 0.0874(9) 0.1181(8) 0.4013(3) 0.029(2) Uani 1 1 d . U . . .
N1 N 0.9083(11) 0.9525(10) 0.3064(5) 0.033(2) Uani 1 1 d . U . . .
N2 N 0.8154(11) 0.7033(11) 0.4739(5) 0.036(3) Uani 1 1 d . U . . .
N3 N 0.6095(10) 0.2518(9) 0.4269(4) 0.028(2) Uani 1 1 d . U . . .
N4 N 0.6696(10) 0.2574(9) 0.6170(4) 0.028(2) Uani 1 1 d . U . . .
N5 N 1.001(3) 0.154(2) 0.1482(11) 0.053(2) Uani 0.460(7) 1 d D U P B 1
N5' N 0.947(2) 0.201(2) 0.1529(10) 0.053(2) Uani 0.540(7) 1 d D U P B 2
N6 N 0.6853(14) 0.3582(13) 0.0105(6) 0.069(3) Uani 1 1 d D U . . .
N7 N 0.789(4) 0.658(2) 0.2080(9) 0.075(3) Uani 0.477(7) 1 d D U P A 1
N8 N 0.341(3) 0.729(2) 0.1872(13) 0.063(3) Uani 0.477(7) 1 d D U P A 1
N7' N 0.753(3) 0.675(2) 0.2172(11) 0.075(3) Uani 0.523(7) 1 d D U P A 2
N8' N 0.373(3) 0.721(3) 0.1797(11) 0.063(3) Uani 0.523(7) 1 d D U P A 2
C1 C 0.9091(14) 1.0343(13) 0.3188(6) 0.038(3) Uani 1 1 d . U . . .
H1A H 0.8404 1.0802 0.3246 0.045 Uiso 1 1 calc R U . . .
H1B H 0.9422 1.0629 0.2929 0.045 Uiso 1 1 calc R U . . .
C2 C 0.9615(13) 1.0111(12) 0.3606(6) 0.033(3) Uani 1 1 d . U . . .
H2A H 1.0302 0.9644 0.3556 0.040 Uiso 1 1 calc R U . . .
H2B H 0.9630 1.0670 0.3661 0.040 Uiso 1 1 calc R U . . .
C3 C 0.9531(12) 0.9544(11) 0.4405(5) 0.027(3) Uani 1 1 d . U . . .
H3A H 0.9579 1.0095 0.4451 0.032 Uiso 1 1 calc R U . . .
H3B H 1.0203 0.9042 0.4378 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8907(12) 0.9256(11) 0.4799(5) 0.026(3) Uani 1 1 d . U . . .
H4A H 0.9145 0.9206 0.5083 0.031 Uiso 1 1 calc R U . . .
H4B H 0.8218 0.9729 0.4803 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8371(13) 0.8064(12) 0.5155(6) 0.033(3) Uani 1 1 d . U . . .
H5A H 0.7666 0.8490 0.5152 0.040 Uiso 1 1 calc R U . . .
H5B H 0.8579 0.8068 0.5438 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8528(14) 0.7082(13) 0.5136(6) 0.039(3) Uani 1 1 d . U . . .
H6A H 0.9240 0.6670 0.5126 0.047 Uiso 1 1 calc R U . . .
H6B H 0.8190 0.6854 0.5415 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8607(14) 0.6058(14) 0.4651(7) 0.044(3) Uani 1 1 d . U . . .
H7A H 0.8587 0.5642 0.4941 0.052 Uiso 1 1 calc R U . . .
H7B H 0.8211 0.6005 0.4454 0.052 Uiso 1 1 calc R U . . .
C8 C 0.9642(15) 0.5758(15) 0.4435(7) 0.048(3) Uani 1 1 d . U . . .
H8A H 1.0040 0.5829 0.4625 0.057 Uiso 1 1 calc R U . . .
H8B H 0.9923 0.5099 0.4407 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0641(15) 0.5970(14) 0.3739(7) 0.044(3) Uani 1 1 d . U . . .
H9A H 1.0877 0.5308 0.3728 0.053 Uiso 1 1 calc R U . . .
H9B H 1.1108 0.6036 0.3889 0.053 Uiso 1 1 calc R U . . .
C10 C 1.0608(17) 0.6479(15) 0.3286(7) 0.050(3) Uani 1 1 d . U . . .
H10A H 1.0135 0.6414 0.3139 0.059 Uiso 1 1 calc R U . . .
H10B H 1.1265 0.6210 0.3112 0.059 Uiso 1 1 calc R U . . .
C11 C 1.0271(17) 0.7984(15) 0.2834(7) 0.051(3) Uani 1 1 d . U . . .
H11A H 0.9741 0.7979 0.2701 0.061 Uiso 1 1 calc R U . . .
H11B H 1.0900 0.7683 0.2646 0.061 Uiso 1 1 calc R U . . .
C12 C 1.0077(15) 0.8972(15) 0.2825(7) 0.046(3) Uani 1 1 d . U . . .
H12A H 1.0595 0.8973 0.2969 0.055 Uiso 1 1 calc R U . . .
H12B H 1.0125 0.9275 0.2507 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8304(14) 0.9865(15) 0.2735(7) 0.044(3) Uani 1 1 d . U . . .
H13A H 0.8370 1.0373 0.2503 0.053 Uiso 1 1 calc R U . . .
H13B H 0.8436 0.9356 0.2578 0.053 Uiso 1 1 calc R U . . .
C14 C 0.7245(14) 1.0204(13) 0.2974(6) 0.039(3) Uani 1 1 d . U . . .
H14A H 0.7111 1.0692 0.3146 0.047 Uiso 1 1 calc R U . . .
H14B H 0.6770 1.0459 0.2751 0.047 Uiso 1 1 calc R U . . .
C15 C 0.6129(13) 0.9617(13) 0.3451(6) 0.038(3) Uani 1 1 d . U . . .
H15A H 0.5728 0.9838 0.3199 0.045 Uiso 1 1 calc R U . . .
H15B H 0.5860 1.0102 0.3643 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6094(14) 0.8746(13) 0.3724(6) 0.037(3) Uani 1 1 d . U . . .
H16A H 0.5400 0.8839 0.3811 0.045 Uiso 1 1 calc R U . . .
H16B H 0.6426 0.8247 0.3540 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6557(13) 0.7632(13) 0.4403(6) 0.037(3) Uani 1 1 d . U . . .
H17A H 0.6904 0.7128 0.4222 0.044 Uiso 1 1 calc R U . . .
H17B H 0.5866 0.7716 0.4485 0.044 Uiso 1 1 calc R U . . .
C18 C 0.7041(14) 0.7359(14) 0.4834(7) 0.043(3) Uani 1 1 d . U . . .
H18A H 0.6756 0.7894 0.4993 0.052 Uiso 1 1 calc R U . . .
H18B H 0.6893 0.6860 0.5036 0.052 Uiso 1 1 calc R U . . .
C19 C 0.6339(13) 0.1559(11) 0.4201(5) 0.028(3) Uani 1 1 d . U . . .
H19A H 0.7063 0.1214 0.4151 0.034 Uiso 1 1 calc R U . . .
H19B H 0.6074 0.1604 0.3926 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5931(13) 0.1017(11) 0.4598(5) 0.027(3) Uani 1 1 d . U . . .
H20A H 0.5206 0.1351 0.4653 0.033 Uiso 1 1 calc R U . . .
H20B H 0.6093 0.0405 0.4529 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6070(12) 0.0356(11) 0.5387(5) 0.027(3) Uani 1 1 d . U . . .
H21A H 0.6198 -0.0238 0.5307 0.033 Uiso 1 1 calc R U . . .
H21B H 0.5355 0.0681 0.5479 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6635(12) 0.0179(11) 0.5776(5) 0.025(3) Uani 1 1 d . U . . .
H22A H 0.6460 -0.0234 0.6034 0.030 Uiso 1 1 calc R U . . .
H22B H 0.7351 -0.0130 0.5681 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6962(12) 0.0887(11) 0.6273(5) 0.027(3) Uani 1 1 d . U . . .
H23A H 0.7662 0.0719 0.6151 0.032 Uiso 1 1 calc R U . . .
H23B H 0.6924 0.0372 0.6508 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6546(13) 0.1767(11) 0.6480(5) 0.030(3) Uani 1 1 d . U . . .
H24A H 0.5832 0.1957 0.6573 0.036 Uiso 1 1 calc R U . . .
H24B H 0.6859 0.1623 0.6756 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5969(13) 0.3452(12) 0.6328(6) 0.035(3) Uani 1 1 d . U . . .
H25A H 0.6210 0.3933 0.6197 0.043 Uiso 1 1 calc R U . . .
H25B H 0.5935 0.3364 0.6660 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4928(13) 0.3800(12) 0.6205(5) 0.032(3) Uani 1 1 d . U . . .
H26A H 0.4679 0.3324 0.6333 0.039 Uiso 1 1 calc R U . . .
H26B H 0.4484 0.4361 0.6339 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3931(12) 0.4416(11) 0.5603(5) 0.029(3) Uani 1 1 d . U . . .
H27A H 0.3529 0.4982 0.5738 0.034 Uiso 1 1 calc R U . . .
H27B H 0.3629 0.3979 0.5727 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3941(12) 0.4652(11) 0.5093(5) 0.028(3) Uani 1 1 d . U . . .
H28A H 0.3263 0.4910 0.5014 0.033 Uiso 1 1 calc R U . . .
H28B H 0.4205 0.5118 0.4969 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4575(13) 0.4009(11) 0.4401(5) 0.028(3) Uani 1 1 d . U . . .
H29A H 0.4958 0.4373 0.4265 0.034 Uiso 1 1 calc R U . . .
H29B H 0.3894 0.4378 0.4324 0.034 Uiso 1 1 calc R U . . .
C30 C 0.5032(12) 0.3114(11) 0.4210(5) 0.028(2) Uani 1 1 d . U . . .
H30A H 0.4650 0.2753 0.4356 0.034 Uiso 1 1 calc R U . . .
H30B H 0.4967 0.3267 0.3884 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6736(13) 0.2888(12) 0.3930(5) 0.032(3) Uani 1 1 d . U . . .
H31A H 0.6424 0.3568 0.3897 0.039 Uiso 1 1 calc R U . . .
H31B H 0.6779 0.2726 0.3634 0.039 Uiso 1 1 calc R U . . .
C32 C 0.7777(13) 0.2524(13) 0.4053(6) 0.035(3) Uani 1 1 d . U . . .
H32A H 0.8072 0.1843 0.4120 0.042 Uiso 1 1 calc R U . . .
H32B H 0.8194 0.2714 0.3796 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8715(13) 0.2550(13) 0.4565(6) 0.034(3) Uani 1 1 d . U . . .
H33A H 0.9147 0.2708 0.4304 0.040 Uiso 1 1 calc R U . . .
H33B H 0.8997 0.1871 0.4653 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8643(12) 0.2999(13) 0.4963(6) 0.032(3) Uani 1 1 d . U . . .
H34A H 0.9310 0.2840 0.5029 0.039 Uiso 1 1 calc R U . . .
H34B H 0.8296 0.3677 0.4886 0.039 Uiso 1 1 calc R U . . .
C35 C 0.8089(13) 0.2978(12) 0.5756(5) 0.030(3) Uani 1 1 d . U . . .
H35A H 0.7652 0.3645 0.5736 0.037 Uiso 1 1 calc R U . . .
H35B H 0.8761 0.2885 0.5783 0.037 Uiso 1 1 calc R U . . .
C36 C 0.7712(13) 0.2429(12) 0.6179(6) 0.032(3) Uani 1 1 d . U . . .
H36A H 0.8151 0.1764 0.6194 0.039 Uiso 1 1 calc R U . . .
H36B H 0.7743 0.2620 0.6455 0.039 Uiso 1 1 calc R U . . .
C37 C 0.778(4) 0.743(3) 0.224(2) 0.072(3) Uani 0.477(7) 1 d D U P A 1
H37A H 0.7892 0.7857 0.1970 0.087 Uiso 0.477(7) 1 calc R U P A 1
H37B H 0.8309 0.7237 0.2428 0.087 Uiso 0.477(7) 1 calc R U P A 1
C38 C 0.677(4) 0.797(4) 0.251(2) 0.073(3) Uani 0.477(7) 1 d D U P A 1
H38A H 0.6608 0.7551 0.2769 0.088 Uiso 0.477(7) 1 calc R U P A 1
H38B H 0.6804 0.8461 0.2633 0.088 Uiso 0.477(7) 1 calc R U P A 1
C37' C 0.774(4) 0.760(3) 0.2001(17) 0.072(3) Uani 0.523(7) 1 d D U P A 2
H37C H 0.7545 0.7914 0.1697 0.087 Uiso 0.523(7) 1 calc R U P A 2
H37D H 0.8432 0.7472 0.2012 0.087 Uiso 0.523(7) 1 calc R U P A 2
C38' C 0.700(4) 0.811(4) 0.2391(18) 0.073(3) Uani 0.523(7) 1 d D U P A 2
H38C H 0.7068 0.7694 0.2686 0.088 Uiso 0.523(7) 1 calc R U P A 2
H38D H 0.7083 0.8658 0.2415 0.088 Uiso 0.523(7) 1 calc R U P A 2
C39 C 0.5259(18) 0.884(2) 0.2428(9) 0.070(4) Uani 1 1 d D U . . .
H39A H 0.5367 0.9302 0.2535 0.084 Uiso 0.477(7) 1 calc R U P A 1
H39B H 0.5125 0.8430 0.2699 0.084 Uiso 0.477(7) 1 calc R U P A 1
H39C H 0.5172 0.9467 0.2439 0.084 Uiso 0.523(7) 1 calc R U P A 2
H39D H 0.5087 0.8526 0.2728 0.084 Uiso 0.523(7) 1 calc R U P A 2
C40 C 0.430(2) 0.937(3) 0.2191(16) 0.062(3) Uani 0.477(7) 1 d D U P A 1
H40A H 0.3958 0.9959 0.2306 0.074 Uiso 0.477(7) 1 calc R U P A 1
H40B H 0.4538 0.9520 0.1870 0.074 Uiso 0.477(7) 1 calc R U P A 1
C41 C 0.303(4) 0.891(3) 0.1890(14) 0.061(3) Uani 0.477(7) 1 d D U P A 1
H41A H 0.3424 0.8854 0.1590 0.073 Uiso 0.477(7) 1 calc R U P A 1
H41B H 0.2384 0.9437 0.1849 0.073 Uiso 0.477(7) 1 calc R U P A 1
C40' C 0.482(3) 0.877(3) 0.2029(10) 0.062(3) Uani 0.523(7) 1 d D U P A 2
H40C H 0.4549 0.9379 0.1832 0.074 Uiso 0.523(7) 1 calc R U P A 2
H40D H 0.5333 0.8322 0.1845 0.074 Uiso 0.523(7) 1 calc R U P A 2
C41' C 0.311(3) 0.885(2) 0.2035(17) 0.061(3) Uani 0.523(7) 1 d D U P A 2
H41C H 0.3176 0.9141 0.1716 0.073 Uiso 0.523(7) 1 calc R U P A 2
H41D H 0.2581 0.9313 0.2209 0.073 Uiso 0.523(7) 1 calc R U P A 2
C42 C 0.2860(19) 0.8006(15) 0.2070(9) 0.062(3) Uani 1 1 d D U . . .
H42C H 0.2234 0.8225 0.1945 0.074 Uiso 0.523(7) 1 calc R U P A 2
H42D H 0.2769 0.7738 0.2392 0.074 Uiso 0.523(7) 1 calc R U P A 2
H42A H 0.2950 0.7820 0.2394 0.074 Uiso 0.477(7) 1 calc R U P A 1
H42B H 0.2166 0.8164 0.2049 0.074 Uiso 0.477(7) 1 calc R U P A 1
C43 C 0.338(3) 0.824(2) 0.1656(15) 0.060(3) Uani 0.477(7) 1 d D U P A 1
C44 C 0.434(3) 0.755(3) 0.1396(16) 0.064(3) Uani 0.477(7) 1 d D U P A 1
H44A H 0.4693 0.7254 0.1664 0.077 Uiso 0.477(7) 1 calc R U P A 1
H44B H 0.4043 0.7134 0.1384 0.077 Uiso 0.477(7) 1 calc R U P A 1
C43' C 0.345(3) 0.755(3) 0.1319(12) 0.060(3) Uani 0.523(7) 1 d D U P A 2
H43A H 0.2855 0.7482 0.1297 0.072 Uiso 0.523(7) 1 calc R U P A 2
H43B H 0.3334 0.8203 0.1220 0.072 Uiso 0.523(7) 1 calc R U P A 2
C44' C 0.431(4) 0.695(3) 0.1049(16) 0.064(3) Uani 0.523(7) 1 d D U P A 2
H44C H 0.4779 0.6426 0.1240 0.077 Uiso 0.523(7) 1 calc R U P A 2
H44D H 0.4126 0.6723 0.0831 0.077 Uiso 0.523(7) 1 calc R U P A 2
C45 C 0.5693(18) 0.710(2) 0.0610(8) 0.084(4) Uani 1 1 d D U . . .
H45A H 0.5387 0.7667 0.0392 0.101 Uiso 0.477(7) 1 calc R U P A 1
H45B H 0.5808 0.6545 0.0495 0.101 Uiso 0.477(7) 1 calc R U P A 1
H45C H 0.5812 0.7537 0.0349 0.101 Uiso 0.523(7) 1 calc R U P A 2
H45D H 0.5630 0.6636 0.0482 0.101 Uiso 0.523(7) 1 calc R U P A 2
C46 C 0.689(4) 0.701(4) 0.0848(13) 0.066(3) Uani 0.477(7) 1 d D U P A 1
H46A H 0.7468 0.6702 0.0634 0.079 Uiso 0.477(7) 1 calc R U P A 1
H46B H 0.6811 0.7645 0.0816 0.079 Uiso 0.477(7) 1 calc R U P A 1
C46' C 0.663(3) 0.660(4) 0.0811(15) 0.066(3) Uani 0.523(7) 1 d D U P A 2
H46C H 0.6577 0.6015 0.0952 0.079 Uiso 0.523(7) 1 calc R U P A 2
H46D H 0.7095 0.6448 0.0534 0.079 Uiso 0.523(7) 1 calc R U P A 2
C47 C 0.8081(17) 0.666(2) 0.1259(10) 0.079(4) Uani 1 1 d D U . . .
H47C H 0.7933 0.7316 0.1236 0.095 Uiso 0.523(7) 1 calc R U P A 2
H47D H 0.8719 0.6359 0.1076 0.095 Uiso 0.523(7) 1 calc R U P A 2
H47A H 0.8552 0.6371 0.1007 0.095 Uiso 0.477(7) 1 calc R U P A 1
H47B H 0.7947 0.7318 0.1208 0.095 Uiso 0.477(7) 1 calc R U P A 1
C48 C 0.842(4) 0.625(4) 0.1637(15) 0.071(3) Uani 0.477(7) 1 d D U P A 1
H48A H 0.9083 0.6226 0.1605 0.085 Uiso 0.477(7) 1 calc R U P A 1
H48B H 0.8510 0.5602 0.1673 0.085 Uiso 0.477(7) 1 calc R U P A 1
C48' C 0.813(4) 0.611(3) 0.1832(17) 0.071(3) Uani 0.523(7) 1 d D U P A 2
H48C H 0.7893 0.5626 0.1877 0.085 Uiso 0.523(7) 1 calc R U P A 2
H48D H 0.8826 0.5800 0.1892 0.085 Uiso 0.523(7) 1 calc R U P A 2
C49 C 0.798(2) 0.5911(16) 0.2524(9) 0.082(4) Uani 1 1 d D U . . .
H49A H 0.7500 0.6253 0.2759 0.098 Uiso 0.477(7) 1 calc R U P A 1
H49B H 0.8646 0.5713 0.2607 0.098 Uiso 0.477(7) 1 calc R U P A 1
H49C H 0.7726 0.6104 0.2824 0.098 Uiso 0.523(7) 1 calc R U P A 2
H49D H 0.8700 0.5732 0.2481 0.098 Uiso 0.523(7) 1 calc R U P A 2
C50 C 0.7836(14) 0.5019(17) 0.2544(11) 0.082(4) Uani 1 1 d D U . . .
H50A H 0.8137 0.4765 0.2260 0.099 Uiso 1 1 calc R U . . .
H50B H 0.8146 0.4542 0.2798 0.099 Uiso 1 1 calc R U . . .
C51 C 0.6678(17) 0.4454(19) 0.2626(19) 0.065(3) Uani 0.477(7) 1 d D U P A 1
H51A H 0.7028 0.3957 0.2865 0.078 Uiso 0.477(7) 1 calc R U P A 1
H51B H 0.6899 0.4234 0.2332 0.078 Uiso 0.477(7) 1 calc R U P A 1
C51' C 0.623(3) 0.509(4) 0.2339(8) 0.065(3) Uani 0.523(7) 1 d D U P A 2
H51C H 0.6666 0.4566 0.2180 0.078 Uiso 0.523(7) 1 calc R U P A 2
H51D H 0.5872 0.5637 0.2121 0.078 Uiso 0.523(7) 1 calc R U P A 2
C52 C 0.5531(15) 0.4851(17) 0.2747(7) 0.068(4) Uani 1 1 d D U . . .
H52A H 0.5299 0.4362 0.2800 0.081 Uiso 0.477(7) 1 calc R U P A 1
H52B H 0.5314 0.5150 0.3018 0.081 Uiso 0.477(7) 1 calc R U P A 1
H52C H 0.5577 0.4220 0.2793 0.081 Uiso 0.523(7) 1 calc R U P A 2
H52D H 0.5496 0.5046 0.3033 0.081 Uiso 0.523(7) 1 calc R U P A 2
C53 C 0.422(3) 0.549(2) 0.2408(17) 0.057(3) Uani 0.477(7) 1 d D U P A 1
H53A H 0.3968 0.5314 0.2723 0.068 Uiso 0.477(7) 1 calc R U P A 1
H53B H 0.4147 0.5164 0.2195 0.068 Uiso 0.477(7) 1 calc R U P A 1
C54 C 0.394(3) 0.654(2) 0.2245(14) 0.057(3) Uani 0.477(7) 1 d D U P A 1
H54A H 0.3569 0.6804 0.2521 0.068 Uiso 0.477(7) 1 calc R U P A 1
H54B H 0.4575 0.6573 0.2208 0.068 Uiso 0.477(7) 1 calc R U P A 1
C53' C 0.3788(19) 0.598(3) 0.2466(12) 0.057(3) Uani 0.523(7) 1 d D U P A 2
H53C H 0.3539 0.6448 0.2667 0.068 Uiso 0.523(7) 1 calc R U P A 2
H53D H 0.3530 0.5517 0.2609 0.068 Uiso 0.523(7) 1 calc R U P A 2
C54' C 0.337(3) 0.646(3) 0.2003(12) 0.057(3) Uani 0.523(7) 1 d D U P A 2
H54C H 0.3604 0.6008 0.1799 0.068 Uiso 0.523(7) 1 calc R U P A 2
H54D H 0.2645 0.6742 0.2049 0.068 Uiso 0.523(7) 1 calc R U P A 2
C55 C 1.095(3) 0.165(3) 0.1273(16) 0.054(3) Uani 0.460(7) 1 d D U P B 1
H55A H 1.1291 0.1273 0.1032 0.064 Uiso 0.460(7) 1 calc R U P B 1
H55B H 1.1393 0.1451 0.1505 0.064 Uiso 0.460(7) 1 calc R U P B 1
C56 C 1.066(4) 0.270(3) 0.1071(16) 0.053(3) Uani 0.460(7) 1 d D U P B 1
H56A H 1.1208 0.2691 0.0833 0.063 Uiso 0.460(7) 1 calc R U P B 1
H56B H 1.0726 0.2955 0.1315 0.063 Uiso 0.460(7) 1 calc R U P B 1
C55' C 1.034(2) 0.225(2) 0.1366(14) 0.054(3) Uani 0.540(7) 1 d D U P B 2
H55C H 1.0750 0.1918 0.1113 0.064 Uiso 0.540(7) 1 calc R U P B 2
H55D H 1.0754 0.2039 0.1614 0.064 Uiso 0.540(7) 1 calc R U P B 2
C56' C 1.002(3) 0.331(2) 0.1204(13) 0.053(3) Uani 0.540(7) 1 d D U P B 2
H56C H 0.9597 0.3641 0.1455 0.063 Uiso 0.540(7) 1 calc R U P B 2
H56D H 1.0608 0.3436 0.1128 0.063 Uiso 0.540(7) 1 calc R U P B 2
C57 C 0.910(4) 0.465(4) 0.0666(16) 0.061(4) Uani 0.5 1 d . U P B .
H57A H 0.9626 0.4859 0.0633 0.073 Uiso 0.5 1 calc R U P . .
H57B H 0.8548 0.4980 0.0882 0.073 Uiso 0.5 1 calc R U P . .
C58 C 0.877(4) 0.478(4) 0.0210(16) 0.059(5) Uani 0.5 1 d . U P B .
H58A H 0.8645 0.5409 0.0048 0.071 Uiso 0.5 1 calc R U P . .
H58B H 0.9297 0.4337 0.0026 0.071 Uiso 0.5 1 calc R U P . .
C59 C 0.7816(17) 0.456(2) -0.0220(9) 0.073(4) Uani 1 1 d D U . . .
H59A H 0.8387 0.4013 -0.0318 0.088 Uiso 0.460(7) 1 calc R U P B 1
H59B H 0.7806 0.5115 -0.0437 0.088 Uiso 0.460(7) 1 calc R U P B 1
H59C H 0.8316 0.3980 -0.0320 0.088 Uiso 0.540(7) 1 calc R U P B 2
H59D H 0.7791 0.5102 -0.0451 0.088 Uiso 0.540(7) 1 calc R U P B 2
C60 C 0.683(2) 0.447(2) -0.0192(16) 0.065(3) Uani 0.460(7) 1 d D U P B 1
H60A H 0.6278 0.4998 -0.0071 0.078 Uiso 0.460(7) 1 calc R U P B 1
H60B H 0.6722 0.4480 -0.0500 0.078 Uiso 0.460(7) 1 calc R U P B 1
C60' C 0.6781(19) 0.4557(16) -0.0034(16) 0.065(3) Uani 0.540(7) 1 d D U P B 2
H60C H 0.6496 0.4881 0.0230 0.078 Uiso 0.540(7) 1 calc R U P B 2
H60D H 0.6333 0.4896 -0.0269 0.078 Uiso 0.540(7) 1 calc R U P B 2
C61 C 0.730(2) 0.2981(14) -0.0261(7) 0.068(4) Uani 1 1 d D U . . .
H61A H 0.7900 0.3044 -0.0420 0.082 Uiso 1 1 calc R U . . .
H61B H 0.6824 0.3206 -0.0484 0.082 Uiso 1 1 calc R U . . .
C62 C 0.756(2) 0.1936(15) -0.0075(9) 0.070(4) Uani 1 1 d D U . . .
H62C H 0.7654 0.1624 -0.0330 0.085 Uiso 0.540(7) 1 calc R U P B 2
H62D H 0.6996 0.1886 0.0137 0.085 Uiso 0.540(7) 1 calc R U P B 2
H62A H 0.7015 0.1826 0.0126 0.085 Uiso 0.460(7) 1 calc R U P B 1
H62B H 0.7830 0.1545 -0.0313 0.085 Uiso 0.460(7) 1 calc R U P B 1
C63 C 0.8624(18) 0.075(2) 0.0363(9) 0.071(4) Uani 1 1 d D U . . .
H63A H 0.8154 0.0636 0.0618 0.085 Uiso 0.460(7) 1 calc R U P B 1
H63B H 0.8735 0.0378 0.0130 0.085 Uiso 0.460(7) 1 calc R U P B 1
H63C H 0.8579 0.0418 0.0145 0.085 Uiso 0.540(7) 1 calc R U P B 2
H63D H 0.8033 0.0857 0.0588 0.085 Uiso 0.540(7) 1 calc R U P B 2
C64 C 0.961(3) 0.056(4) 0.0523(18) 0.063(3) Uani 0.460(7) 1 d D U P B 1
H64A H 1.0069 -0.0102 0.0539 0.076 Uiso 0.460(7) 1 calc R U P B 1
H64B H 0.9933 0.0923 0.0308 0.076 Uiso 0.460(7) 1 calc R U P B 1
C65 C 1.020(4) 0.045(4) 0.1117(13) 0.059(3) Uani 0.460(7) 1 d D U P B 1
H65A H 1.0633 0.0696 0.0906 0.071 Uiso 0.460(7) 1 calc R U P B 1
H65B H 1.0480 -0.0217 0.1100 0.071 Uiso 0.460(7) 1 calc R U P B 1
C66 C 1.030(4) 0.051(3) 0.1604(13) 0.055(3) Uani 0.460(7) 1 d D U P B 1
H66A H 0.9824 0.0352 0.1840 0.066 Uiso 0.460(7) 1 calc R U P B 1
H66B H 1.0976 0.0148 0.1684 0.066 Uiso 0.460(7) 1 calc R U P B 1
C67 C 0.948(3) 0.196(4) 0.1905(13) 0.052(3) Uani 0.460(7) 1 d D U P B 1
H67A H 0.9580 0.2526 0.1878 0.063 Uiso 0.460(7) 1 calc R U P B 1
H67B H 0.9812 0.1525 0.2165 0.063 Uiso 0.460(7) 1 calc R U P B 1
C68 C 0.835(3) 0.222(4) 0.2017(16) 0.050(3) Uani 0.460(7) 1 d D U P B 1
H68A H 0.8257 0.1651 0.2078 0.060 Uiso 0.460(7) 1 calc R U P B 1
H68B H 0.8110 0.2495 0.2297 0.060 Uiso 0.460(7) 1 calc R U P B 1
C69 C 0.681(4) 0.288(3) 0.1844(15) 0.051(3) Uani 0.460(7) 1 d D U P B 1
H69A H 0.6560 0.3087 0.2141 0.061 Uiso 0.460(7) 1 calc R U P B 1
H69B H 0.6807 0.2265 0.1877 0.061 Uiso 0.460(7) 1 calc R U P B 1
C70 C 0.612(3) 0.358(3) 0.1483(14) 0.050(3) Uani 0.460(7) 1 d D U P B 1
H70A H 0.5426 0.3678 0.1585 0.060 Uiso 0.460(7) 1 calc R U P B 1
H70B H 0.6152 0.4181 0.1428 0.060 Uiso 0.460(7) 1 calc R U P B 1
C71 C 0.575(4) 0.385(4) 0.0791(11) 0.055(3) Uani 0.460(7) 1 d D U P B 1
H71A H 0.5793 0.4447 0.0741 0.066 Uiso 0.460(7) 1 calc R U P B 1
H71B H 0.5082 0.3946 0.0945 0.066 Uiso 0.460(7) 1 calc R U P B 1
C64' C 0.953(3) 0.006(3) 0.0620(14) 0.063(3) Uani 0.540(7) 1 d D U P B 2
H64C H 1.0163 -0.0122 0.0419 0.076 Uiso 0.540(7) 1 calc R U P B 2
H64D H 0.9454 -0.0499 0.0795 0.076 Uiso 0.540(7) 1 calc R U P B 2
C65' C 0.967(3) 0.150(3) 0.1141(9) 0.059(3) Uani 0.540(7) 1 d D U P B 2
H65' H 1.0289 0.1526 0.0962 0.071 Uiso 0.540(7) 1 calc R U P B 2
C66' C 0.988(3) 0.096(2) 0.1631(11) 0.055(3) Uani 0.540(7) 1 d D U P B 2
H66C H 0.9424 0.0688 0.1801 0.066 Uiso 0.540(7) 1 calc R U P B 2
H66D H 1.0569 0.0610 0.1692 0.066 Uiso 0.540(7) 1 calc R U P B 2
C67' C 0.890(3) 0.239(3) 0.1965(14) 0.052(3) Uani 0.540(7) 1 d D U P B 2
H67C H 0.8865 0.3018 0.1936 0.063 Uiso 0.540(7) 1 calc R U P B 2
H67D H 0.9289 0.2001 0.2218 0.063 Uiso 0.540(7) 1 calc R U P B 2
C68' C 0.784(3) 0.245(3) 0.2092(14) 0.050(3) Uani 0.540(7) 1 d D U P B 2
H68C H 0.7840 0.1848 0.2095 0.060 Uiso 0.540(7) 1 calc R U P B 2
H68D H 0.7556 0.2630 0.2393 0.060 Uiso 0.540(7) 1 calc R U P B 2
C69' C 0.633(3) 0.326(3) 0.1870(12) 0.051(3) Uani 0.540(7) 1 d D U P B 2
H69C H 0.6068 0.3499 0.2160 0.061 Uiso 0.540(7) 1 calc R U P B 2
H69D H 0.6283 0.2666 0.1911 0.061 Uiso 0.540(7) 1 calc R U P B 2
C70' C 0.569(3) 0.396(3) 0.1492(12) 0.050(3) Uani 0.540(7) 1 d D U P B 2
H70C H 0.4989 0.4082 0.1586 0.060 Uiso 0.540(7) 1 calc R U P B 2
H70D H 0.5738 0.4556 0.1449 0.060 Uiso 0.540(7) 1 calc R U P B 2
C71' C 0.536(3) 0.412(3) 0.0730(11) 0.055(3) Uani 0.540(7) 1 d D U P B 2
H71C H 0.5295 0.4760 0.0642 0.066 Uiso 0.540(7) 1 calc R U P B 2
H71D H 0.4703 0.4132 0.0837 0.066 Uiso 0.540(7) 1 calc R U P B 2
C72 C 0.5868(15) 0.3580(19) 0.0320(7) 0.064(3) Uani 1 1 d D U . . .
H72A H 0.5882 0.2963 0.0354 0.077 Uiso 0.460(7) 1 calc R U P B 1
H72B H 0.5332 0.4037 0.0141 0.077 Uiso 0.460(7) 1 calc R U P B 1
H72C H 0.5962 0.2933 0.0424 0.077 Uiso 0.540(7) 1 calc R U P B 2
H72D H 0.5415 0.3852 0.0086 0.077 Uiso 0.540(7) 1 calc R U P B 2
C73 C 0.3679(12) 0.2273(11) 0.3755(5) 0.025(3) Uani 1 1 d . U . . .
C74 C 0.4963(12) 0.2749(11) 0.3062(5) 0.026(3) Uani 1 1 d . U . . .
C75 C 0.3322(12) 0.4139(12) 0.3411(5) 0.028(3) Uani 1 1 d . U . . .
C76 C -0.0220(11) 0.2389(10) 0.2965(5) 0.021(3) Uani 1 1 d . U . . .
C77 C 0.1461(12) 0.0709(11) 0.2857(5) 0.027(3) Uani 1 1 d . U . . .
C78 C 0.1005(10) 0.1512(10) 0.3614(5) 0.019(2) Uani 1 1 d . U . . .
C79 C 0.1263(15) 0.4670(14) 0.1309(6) 0.043(4) Uani 1 1 d . U . . .
C80 C 0.3119(15) 0.3288(14) 0.1098(6) 0.041(3) Uani 1 1 d . U . . .
C81 C 0.2873(15) 0.4832(14) 0.1416(6) 0.040(3) Uani 1 1 d . 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
Bi1 Bi2 3.0665(7) . ?
Bi1 Bi3 3.1166(7) . ?
Bi1 Bi4 3.5553(8) . ?
Bi1 Mo1 2.9962(13) . ?
Bi1 Mo3 3.0111(12) . ?
Bi2 Bi3 3.1989(8) . ?
Bi2 Bi5 3.3087(8) . ?
Bi2 Mo1 2.9895(12) . ?
Bi2 Mo2 3.0049(14) . ?
Bi3 Bi6 3.1741(8) . ?
Bi3 Mo2 2.9947(13) . ?
Bi3 Mo3 3.0349(11) . ?
Bi4 Bi5 3.1027(7) . ?
Bi4 Bi6 3.1462(7) . ?
Bi4 Mo1 2.9942(14) . ?
Bi4 Mo3 2.9947(12) . ?
Bi5 Bi6 3.1554(8) . ?
Bi5 Mo1 2.9755(13) . ?
Bi5 Mo2 3.0064(12) . ?
Bi6 Mo2 2.9988(13) . ?
Bi6 Mo3 2.9846(12) . ?
Mo1 C73 1.912(16) . ?
Mo1 C74 1.940(16) . ?
Mo1 C75 1.939(16) . ?
Mo2 C79 1.906(19) . ?
Mo2 C80 1.945(17) . ?
Mo2 C81 1.909(19) . ?
Mo3 C76 1.927(15) . ?
Mo3 C77 1.964(16) . ?
Mo3 C78 1.913(14) . ?
K1 O1 2.822(13) . ?
K1 O2 2.870(14) . ?
K1 O3 2.847(11) . ?
K1 O4 2.842(11) . ?
K1 O5 2.870(12) . ?
K1 O6 2.817(12) . ?
K1 N1 2.962(14) . ?
K1 N2 3.039(14) . ?
K2 O7 2.867(11) . ?
K2 O8 2.816(12) . ?
K2 O9 2.784(10) . ?
K2 O10 2.852(11) . ?
K2 O11 2.781(11) . ?
K2 O12 2.920(11) . ?
K2 N3 2.973(13) . ?
K2 N4 3.042(13) . ?
K3 O13 2.88(2) . ?
K3 O14 2.67(3) . ?
K3 O15 3.66(4) . ?
K3 O16 2.91(2) . ?
K3 O17 2.60(3) . ?
K3 O18 2.84(3) . ?
K3 N7 3.16(5) . ?
K3 N8 3.29(4) . ?
K4 O19 2.33(2) . ?
K4 O20 2.53(4) . ?
K4 O21 2.80(4) . ?
K4 O22 2.81(3) . ?
K4 O23 2.92(3) . ?
K4 O24 3.31(3) . ?
K4 N5 2.98(4) . ?
K4 N6 3.21(2) . ?
K3' O14' 3.19(3) . ?
K3' O15' 2.88(3) . ?
K3' O16 3.42(2) . ?
K3' O17' 2.85(3) . ?
K3' O18' 2.89(3) . ?
K3' N7' 3.47(4) . ?
K3' N8' 2.46(4) . ?
K3' C42 3.54(3) . ?
K4' O19 3.03(2) . ?
K4' O20' 3.23(4) . ?
K4' O21' 2.80(3) . ?
K4' O22' 2.84(3) . ?
K4' O23 2.85(3) . ?
K4' O24 2.83(3) . ?
K4' N5' 2.93(3) . ?
K4' N6 2.85(2) . ?
K4' C65' 2.61(4) . ?
O1 C10 1.47(2) . ?
O1 C11 1.37(3) . ?
O2 C8 1.41(2) . ?
O2 C9 1.41(2) . ?
O3 C2 1.437(19) . ?
O3 C3 1.429(18) . ?
O4 C4 1.443(18) . ?
O4 C5 1.418(19) . ?
O5 C16 1.44(2) . ?
O5 C17 1.43(2) . ?
O6 C14 1.42(2) . ?
O6 C15 1.43(2) . ?
O7 C32 1.43(2) . ?
O7 C33 1.42(2) . ?
O8 C34 1.44(2) . ?
O8 C35 1.407(18) . ?
O9 C22 1.424(18) . ?
O9 C23 1.417(18) . ?
O10 C20 1.435(18) . ?
O10 C21 1.418(18) . ?
O11 C28 1.445(19) . ?
O11 C29 1.457(17) . ?
O12 C26 1.410(18) . ?
O12 C27 1.43(2) . ?
O13 C50 1.432(10) . ?
O13 C51 1.426(10) . ?
O13 C51' 1.442(10) . ?
O14 C52 1.425(10) . ?
O14 C53 1.429(10) . ?
O15 C40 1.418(10) . ?
O15 C41 1.429(10) . ?
O14' C52 1.422(10) . ?
O14' C53' 1.423(10) . ?
O15' C40' 1.420(10) . ?
O15' C41' 1.430(10) . ?
O16 C38 1.37(7) . ?
O16 C38' 1.48(6) . ?
O16 C39 1.21(3) . ?
O17 C46 1.435(10) . ?
O17 C47 1.427(10) . ?
O18 C44 1.438(10) . ?
O18 C45 1.435(10) . ?
O17' C46' 1.440(10) . ?
O17' C47 1.441(10) . ?
O18' C44' 1.426(10) . ?
O18' C45 1.444(10) . ?
O19 C64 1.39(5) . ?
O19 C65 1.24(5) . ?
O19 C64' 1.68(5) . ?
O19 C65' 1.60(4) . ?
O20 C62 1.31(5) . ?
O20 C63 1.67(5) . ?
O21 C70 1.38(6) . ?
O21 C71 1.44(6) . ?
O22 C68 1.30(6) . ?
O22 C69 1.43(6) . ?
O20' C62 1.62(4) . ?
O20' C63 1.02(4) . ?
O21' C70' 1.39(5) . ?
O21' C71' 1.43(5) . ?
O22' C68' 1.39(5) . ?
O22' C69' 1.33(5) . ?
O23 C56 1.94(5) . ?
O23 C56' 1.44(5) . ?
O23 C57 1.39(6) . ?
O24 C58 1.42(6) . ?
O24 C59 1.51(4) . ?
O25 C73 1.206(19) . ?
O26 C74 1.17(2) . ?
O27 C75 1.187(19) . ?
O28 C81 1.23(3) . ?
O28' C81 1.23(4) . ?
O29 C80 1.15(2) . ?
O30 C79 1.24(4) . ?
O30' C79 1.24(4) . ?
O31 C77 1.128(19) . ?
O32 C76 1.170(18) . ?
O33 C78 1.207(18) . ?
N1 C1 1.47(2) . ?
N1 C12 1.48(2) . ?
N1 C13 1.52(2) . ?
N2 C6 1.46(2) . ?
N2 C7 1.47(2) . ?
N2 C18 1.49(2) . ?
N3 C19 1.48(2) . ?
N3 C30 1.47(2) . ?
N3 C31 1.46(2) . ?
N4 C24 1.49(2) . ?
N4 C25 1.46(2) . ?
N4 C36 1.44(2) . ?
N5 C55 1.489(10) . ?
N5 C66 1.489(10) . ?
N5 C67 1.488(10) . ?
N5' C55' 1.489(10) . ?
N5' C66' 1.490(10) . ?
N5' C67' 1.51(5) . ?
N6 C60 1.487(10) . ?
N6 C60' 1.493(10) . ?
N6 C61 1.491(10) . ?
N6 C72 1.486(10) . ?
N7 C37 1.493(10) . ?
N7 C48 1.487(10) . ?
N7 C49 1.491(7) . ?
N8 C42 1.27(5) . ?
N8 C43 1.491(7) . ?
N8 C54 1.489(10) . ?
N7' C37' 1.492(10) . ?
N7' C48' 1.491(10) . ?
N7' C49 1.489(10) . ?
N8' C42 1.61(4) . ?
N8' C43' 1.490(10) . ?
N8' C54' 1.486(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.51(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.47(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.51(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.46(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.41(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.48(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.51(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.47(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.50(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.50(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.49(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.50(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.50(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.49(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.49(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.50(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.50(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.53(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.541(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C37' C38' 1.542(10) . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C39 H39D 0.9700 . ?
C39 C40 1.530(10) . ?
C39 C40' 1.541(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.547(10) . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C41' H41C 0.9700 . ?
C41' H41D 0.9700 . ?
C41' C42 1.546(10) . ?
C42 H42C 0.9700 . ?
C42 H42D 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.549(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C43' H43A 0.9700 . ?
C43' H43B 0.9700 . ?
C43' C44' 1.44(6) . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C45 C46 2.01(6) . ?
C45 C46' 1.45(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46' H46C 0.9700 . ?
C46' H46D 0.9700 . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.25(6) . ?
C47 C48' 1.74(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48' H48C 0.9700 . ?
C48' H48D 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 H49C 0.9700 . ?
C49 H49D 0.9700 . ?
C49 C50 1.542(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.538(10) . ?
C51' H51C 0.9700 . ?
C51' H51D 0.9700 . ?
C51' C52 1.544(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.534(10) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C53' H53C 0.9700 . ?
C53' H53D 0.9700 . ?
C53' C54' 1.534(10) . ?
C54' H54C 0.9700 . ?
C54' H54D 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.539(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C55' H55C 0.9700 . ?
C55' H55D 0.9700 . ?
C55' C56' 1.539(10) . ?
C56' H56C 0.9700 . ?
C56' H56D 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.50(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C59 H59D 0.9700 . ?
C59 C60 1.538(10) . ?
C59 C60' 1.541(10) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60' H60C 0.9700 . ?
C60' H60D 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.537(10) . ?
C62 H62C 0.9700 . ?
C62 H62D 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 H63C 0.9700 . ?
C63 H63D 0.9700 . ?
C63 C64 1.537(10) . ?
C63 C64' 1.539(10) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.536(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.538(10) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.540(10) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.535(10) . ?
C64' H64C 0.9700 . ?
C64' H64D 0.9700 . ?
C65' H65' 0.9800 . ?
C65' C66' 1.535(10) . ?
C66' H66C 0.9700 . ?
C66' H66D 0.9700 . ?
C67' H67C 0.9700 . ?
C67' H67D 0.9700 . ?
C67' C68' 1.535(10) . ?
C68' H68C 0.9700 . ?
C68' H68D 0.9700 . ?
C69' H69C 0.9700 . ?
C69' H69D 0.9700 . ?
C69' C70' 1.539(10) . ?
C70' H70C 0.9700 . ?
C70' H70D 0.9700 . ?
C71' H71C 0.9700 . ?
C71' H71D 0.9700 . ?
C71' C72 1.543(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C72 H72D 0.9700 . ?

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
Bi2 Bi1 Bi3 62.305(17) . . ?
Bi2 Bi1 Bi4 88.717(19) . . ?
Bi3 Bi1 Bi4 87.697(18) . . ?
Mo1 Bi1 Bi2 59.08(2) . . ?
Mo1 Bi1 Bi3 107.53(3) . . ?
Mo1 Bi1 Bi4 53.57(3) . . ?
Mo1 Bi1 Mo3 106.01(4) . . ?
Mo3 Bi1 Bi2 109.12(3) . . ?
Mo3 Bi1 Bi3 59.35(2) . . ?
Mo3 Bi1 Bi4 53.49(2) . . ?
Bi1 Bi2 Bi3 59.616(16) . . ?
Bi1 Bi2 Bi5 91.828(19) . . ?
Bi3 Bi2 Bi5 88.52(2) . . ?
Mo1 Bi2 Bi1 59.29(3) . . ?
Mo1 Bi2 Bi3 105.60(3) . . ?
Mo1 Bi2 Bi5 56.11(3) . . ?
Mo1 Bi2 Mo2 110.49(4) . . ?
Mo2 Bi2 Bi1 108.38(3) . . ?
Mo2 Bi2 Bi3 57.63(3) . . ?
Mo2 Bi2 Bi5 56.63(3) . . ?
Bi1 Bi3 Bi2 58.079(16) . . ?
Bi1 Bi3 Bi6 92.691(19) . . ?
Bi6 Bi3 Bi2 90.71(2) . . ?
Mo2 Bi3 Bi1 107.33(3) . . ?
Mo2 Bi3 Bi2 57.93(3) . . ?
Mo2 Bi3 Bi6 58.08(3) . . ?
Mo2 Bi3 Mo3 112.32(4) . . ?
Mo3 Bi3 Bi1 58.60(2) . . ?
Mo3 Bi3 Bi2 105.15(3) . . ?
Mo3 Bi3 Bi6 57.41(3) . . ?
Bi5 Bi4 Bi1 86.701(19) . . ?
Bi5 Bi4 Bi6 60.651(17) . . ?
Bi6 Bi4 Bi1 85.327(18) . . ?
Mo1 Bi4 Bi1 53.62(3) . . ?
Mo1 Bi4 Bi5 58.39(3) . . ?
Mo1 Bi4 Bi6 105.56(3) . . ?
Mo1 Bi4 Mo3 106.47(4) . . ?
Mo3 Bi4 Bi1 53.91(2) . . ?
Mo3 Bi4 Bi5 107.25(3) . . ?
Mo3 Bi4 Bi6 58.10(2) . . ?
Bi4 Bi5 Bi2 92.740(19) . . ?
Bi4 Bi5 Bi6 60.356(17) . . ?
Bi6 Bi5 Bi2 89.053(19) . . ?
Mo1 Bi5 Bi2 56.51(3) . . ?
Mo1 Bi5 Bi4 58.98(3) . . ?
Mo1 Bi5 Bi6 105.79(3) . . ?
Mo1 Bi5 Mo2 110.83(4) . . ?
Mo2 Bi5 Bi2 56.58(3) . . ?
Mo2 Bi5 Bi4 109.70(3) . . ?
Mo2 Bi5 Bi6 58.18(3) . . ?
Bi4 Bi6 Bi3 94.28(2) . . ?
Bi4 Bi6 Bi5 58.993(17) . . ?
Bi5 Bi6 Bi3 91.72(2) . . ?
Mo2 Bi6 Bi3 57.96(3) . . ?
Mo2 Bi6 Bi4 108.74(3) . . ?
Mo2 Bi6 Bi5 58.42(3) . . ?
Mo3 Bi6 Bi3 58.95(3) . . ?
Mo3 Bi6 Bi4 58.41(2) . . ?
Mo3 Bi6 Bi5 106.16(3) . . ?
Mo3 Bi6 Mo2 113.65(4) . . ?
Bi2 Mo1 Bi1 61.63(3) . . ?
Bi2 Mo1 Bi4 101.77(4) . . ?
Bi4 Mo1 Bi1 72.81(3) . . ?
Bi5 Mo1 Bi1 100.23(4) . . ?
Bi5 Mo1 Bi2 67.38(3) . . ?
Bi5 Mo1 Bi4 62.63(3) . . ?
C73 Mo1 Bi1 78.4(4) . . ?
C73 Mo1 Bi2 133.3(4) . . ?
C73 Mo1 Bi4 87.2(5) . . ?
C73 Mo1 Bi5 148.3(5) . . ?
C73 Mo1 C74 91.0(6) . . ?
C73 Mo1 C75 92.6(6) . . ?
C74 Mo1 Bi1 105.1(5) . . ?
C74 Mo1 Bi2 78.2(4) . . ?
C74 Mo1 Bi4 177.5(5) . . ?
C74 Mo1 Bi5 119.5(5) . . ?
C75 Mo1 Bi1 164.1(5) . . ?
C75 Mo1 Bi2 131.5(5) . . ?
C75 Mo1 Bi4 93.9(5) . . ?
C75 Mo1 Bi5 80.6(5) . . ?
C75 Mo1 C74 87.9(7) . . ?
Bi2 Mo2 Bi5 66.79(3) . . ?
Bi3 Mo2 Bi2 64.44(3) . . ?
Bi3 Mo2 Bi5 98.39(3) . . ?
Bi3 Mo2 Bi6 63.95(3) . . ?
Bi6 Mo2 Bi2 98.09(3) . . ?
Bi6 Mo2 Bi5 63.40(3) . . ?
C79 Mo2 Bi2 176.9(5) . . ?
C79 Mo2 Bi3 114.4(7) . . ?
C79 Mo2 Bi5 110.9(6) . . ?
C79 Mo2 Bi6 78.9(5) . . ?
C79 Mo2 C80 90.4(8) . . ?
C79 Mo2 C81 87.8(9) . . ?
C80 Mo2 Bi2 92.4(6) . . ?
C80 Mo2 Bi3 83.2(6) . . ?
C80 Mo2 Bi5 155.3(6) . . ?
C80 Mo2 Bi6 136.1(6) . . ?
C81 Mo2 Bi2 93.7(6) . . ?
C81 Mo2 Bi3 156.7(6) . . ?
C81 Mo2 Bi5 78.6(5) . . ?
C81 Mo2 Bi6 131.0(5) . . ?
C81 Mo2 C80 90.2(8) . . ?
Bi1 Mo3 Bi3 62.06(3) . . ?
Bi4 Mo3 Bi1 72.60(3) . . ?
Bi4 Mo3 Bi3 100.41(3) . . ?
Bi6 Mo3 Bi1 98.78(3) . . ?
Bi6 Mo3 Bi3 63.64(3) . . ?
Bi6 Mo3 Bi4 63.50(3) . . ?
C76 Mo3 Bi1 176.6(4) . . ?
C76 Mo3 Bi3 118.3(4) . . ?
C76 Mo3 Bi4 104.1(4) . . ?
C76 Mo3 Bi6 78.7(4) . . ?
C76 Mo3 C77 91.2(6) . . ?
C77 Mo3 Bi1 92.2(5) . . ?
C77 Mo3 Bi3 82.1(4) . . ?
C77 Mo3 Bi4 160.6(5) . . ?
C77 Mo3 Bi6 132.5(4) . . ?
C78 Mo3 Bi1 92.6(4) . . ?
C78 Mo3 Bi3 152.4(4) . . ?
C78 Mo3 Bi4 80.6(4) . . ?
C78 Mo3 Bi6 136.4(4) . . ?
C78 Mo3 C76 87.7(6) . . ?
C78 Mo3 C77 88.5(6) . . ?
O1 K1 O2 60.0(4) . . ?
O1 K1 O3 95.7(3) . . ?
O1 K1 O4 116.3(4) . . ?
O1 K1 O5 139.6(4) . . ?
O1 K1 N1 61.3(4) . . ?
O1 K1 N2 117.6(4) . . ?
O2 K1 N1 120.7(4) . . ?
O2 K1 N2 58.3(4) . . ?
O3 K1 O2 132.9(4) . . ?
O3 K1 O5 120.5(3) . . ?
O3 K1 N1 60.3(3) . . ?
O3 K1 N2 119.3(4) . . ?
O4 K1 O2 92.8(4) . . ?
O4 K1 O3 60.5(3) . . ?
O4 K1 O5 98.1(3) . . ?
O4 K1 N1 119.9(4) . . ?
O4 K1 N2 59.5(4) . . ?
O5 K1 O2 100.0(4) . . ?
O5 K1 N1 119.8(4) . . ?
O5 K1 N2 61.7(4) . . ?
O6 K1 O1 101.1(4) . . ?
O6 K1 O2 125.2(4) . . ?
O6 K1 O3 97.3(3) . . ?
O6 K1 O4 137.1(3) . . ?
O6 K1 O5 59.9(3) . . ?
O6 K1 N1 60.5(4) . . ?
O6 K1 N2 121.0(4) . . ?
N1 K1 N2 178.5(4) . . ?
O7 K2 O12 121.0(3) . . ?
O7 K2 N3 61.1(3) . . ?
O7 K2 N4 117.9(4) . . ?
O8 K2 O7 59.5(3) . . ?
O8 K2 O10 125.6(3) . . ?
O8 K2 O12 96.2(3) . . ?
O8 K2 N3 120.1(4) . . ?
O8 K2 N4 59.0(4) . . ?
O9 K2 O7 138.1(3) . . ?
O9 K2 O8 99.9(3) . . ?
O9 K2 O10 60.3(3) . . ?
O9 K2 O12 95.5(3) . . ?
O9 K2 N3 119.7(3) . . ?
O9 K2 N4 61.8(3) . . ?
O10 K2 O7 100.2(3) . . ?
O10 K2 O12 133.0(3) . . ?
O10 K2 N3 59.8(3) . . ?
O10 K2 N4 121.7(3) . . ?
O11 K2 O7 99.5(3) . . ?
O11 K2 O8 134.5(3) . . ?
O11 K2 O9 118.1(3) . . ?
O11 K2 O10 96.1(3) . . ?
O11 K2 O12 58.2(3) . . ?
O11 K2 N3 62.4(3) . . ?
O11 K2 N4 117.1(3) . . ?
O12 K2 N3 120.0(3) . . ?
O12 K2 N4 59.3(3) . . ?
N3 K2 N4 178.5(4) . . ?
O13 K3 O15 129.9(7) . . ?
O13 K3 O16 101.4(6) . . ?
O13 K3 N7 63.2(6) . . ?
O13 K3 N8 116.3(7) . . ?
O14 K3 O13 54.2(7) . . ?
O14 K3 O15 107.2(9) . . ?
O14 K3 O16 140.6(10) . . ?
O14 K3 O18 96.1(10) . . ?
O14 K3 N7 116.3(8) . . ?
O14 K3 N8 63.4(8) . . ?
O16 K3 O15 62.1(6) . . ?
O16 K3 N7 59.3(8) . . ?
O16 K3 N8 119.9(9) . . ?
O17 K3 O13 94.6(9) . . ?
O17 K3 O14 115.4(12) . . ?
O17 K3 O15 131.5(11) . . ?
O17 K3 O16 95.1(9) . . ?
O17 K3 O18 63.2(9) . . ?
O17 K3 N7 57.2(9) . . ?
O17 K3 N8 124.2(10) . . ?
O18 K3 O13 132.8(9) . . ?
O18 K3 O15 91.0(9) . . ?
O18 K3 O16 120.6(9) . . ?
O18 K3 N7 119.7(8) . . ?
O18 K3 N8 61.7(9) . . ?
N7 K3 O15 121.3(8) . . ?
N7 K3 N8 178.6(10) . . ?
N8 K3 O15 57.8(8) . . ?
O19 K4 O20 75.8(11) . . ?
O19 K4 O21 114.6(9) . . ?
O19 K4 O22 98.8(9) . . ?
O19 K4 O23 122.4(9) . . ?
O19 K4 O24 161.3(8) . . ?
O19 K4 N5 59.8(8) . . ?
O19 K4 N6 124.7(7) . . ?
O20 K4 O21 89.3(11) . . ?
O20 K4 O22 142.9(12) . . ?
O20 K4 O23 132.7(11) . . ?
O20 K4 O24 94.8(11) . . ?
O20 K4 N5 133.4(12) . . ?
O20 K4 N6 51.7(10) . . ?
O21 K4 O22 59.2(10) . . ?
O21 K4 O23 114.2(10) . . ?
O21 K4 O24 80.8(9) . . ?
O21 K4 N5 120.2(9) . . ?
O21 K4 N6 56.4(7) . . ?
O22 K4 O23 81.6(9) . . ?
O22 K4 O24 98.3(9) . . ?
O22 K4 N5 63.2(9) . . ?
O22 K4 N6 112.3(8) . . ?
O23 K4 O24 53.4(8) . . ?
O23 K4 N5 70.3(9) . . ?
O23 K4 N6 107.0(8) . . ?
N5 K4 O24 123.1(9) . . ?
N5 K4 N6 174.8(8) . . ?
N6 K4 O24 53.7(7) . . ?
O14' K3' O16 112.6(8) . . ?
O14' K3' N7' 99.4(7) . . ?
O14' K3' C42 69.1(6) . . ?
O15' K3' O14' 89.2(9) . . ?
O15' K3' O16 55.0(6) . . ?
O15' K3' O18' 102.7(8) . . ?
O15' K3' N7' 94.8(9) . . ?
O15' K3' C42 42.2(7) . . ?
O16 K3' N7' 43.7(6) . . ?
O16 K3' C42 97.1(5) . . ?
O17' K3' O14' 124.5(10) . . ?
O17' K3' O15' 141.6(9) . . ?
O17' K3' O16 91.9(7) . . ?
O17' K3' O18' 79.6(8) . . ?
O17' K3' N7' 64.7(8) . . ?
O17' K3' C42 158.9(9) . . ?
O18' K3' O14' 116.7(8) . . ?
O18' K3' O16 125.1(7) . . ?
O18' K3' N7' 139.6(8) . . ?
O18' K3' C42 79.6(6) . . ?
N7' K3' C42 133.1(8) . . ?
N8' K3' O14' 60.9(9) . . ?
N8' K3' O15' 65.6(11) . . ?
N8' K3' O16 120.5(10) . . ?
N8' K3' O17' 143.6(10) . . ?
N8' K3' O18' 68.5(9) . . ?
N8' K3' N7' 150.9(10) . . ?
N8' K3' C42 23.5(10) . . ?
O19 K4' O20' 49.6(8) . . ?
O21' K4' O19 120.4(8) . . ?
O21' K4' O20' 104.1(9) . . ?
O21' K4' O22' 59.8(8) . . ?
O21' K4' O23 131.1(9) . . ?
O21' K4' O24 91.1(9) . . ?
O21' K4' N5' 120.4(8) . . ?
O21' K4' N6 62.9(7) . . ?
O22' K4' O19 99.7(7) . . ?
O22' K4' O20' 135.3(9) . . ?
O22' K4' O23 93.7(9) . . ?
O22' K4' N5' 61.9(8) . . ?
O22' K4' N6 122.4(8) . . ?
O23 K4' O19 103.1(8) . . ?
O23 K4' O20' 121.6(9) . . ?
O23 K4' N5' 63.2(8) . . ?
O24 K4' O19 143.9(8) . . ?
O24 K4' O20' 109.4(9) . . ?
O24 K4' O22' 112.1(9) . . ?
O24 K4' O23 59.6(9) . . ?
O24 K4' N5' 122.0(9) . . ?
O24 K4' N6 62.7(8) . . ?
N5' K4' O19 59.2(6) . . ?
N5' K4' O20' 107.9(9) . . ?
N6 K4' O19 113.9(6) . . ?
N6 K4' O20' 65.2(7) . . ?
N6 K4' O23 120.0(8) . . ?
N6 K4' N5' 173.1(7) . . ?
C65' K4' O19 31.9(9) . . ?
C65' K4' O20' 77.9(9) . . ?
C65' K4' O21' 136.1(11) . . ?
C65' K4' O22' 87.5(9) . . ?
C65' K4' O23 74.6(11) . . ?
C65' K4' O24 130.4(12) . . ?
C65' K4' N5' 30.5(4) . . ?
C65' K4' N6 142.7(8) . . ?
C10 O1 K1 112.9(11) . . ?
C11 O1 K1 113.6(12) . . ?
C11 O1 C10 113.5(15) . . ?
C8 O2 K1 119.2(11) . . ?
C8 O2 C9 113.2(15) . . ?
C9 O2 K1 115.1(11) . . ?
C2 O3 K1 117.2(9) . . ?
C3 O3 K1 113.5(8) . . ?
C3 O3 C2 110.8(12) . . ?
C4 O4 K1 112.6(8) . . ?
C5 O4 K1 116.3(9) . . ?
C5 O4 C4 111.2(12) . . ?
C16 O5 K1 110.2(9) . . ?
C17 O5 K1 111.2(9) . . ?
C17 O5 C16 111.8(13) . . ?
C14 O6 K1 118.9(10) . . ?
C14 O6 C15 111.9(13) . . ?
C15 O6 K1 117.0(10) . . ?
C32 O7 K2 113.0(9) . . ?
C33 O7 K2 111.8(9) . . ?
C33 O7 C32 109.4(12) . . ?
C34 O8 K2 117.1(9) . . ?
C35 O8 K2 119.9(9) . . ?
C35 O8 C34 111.8(13) . . ?
C22 O9 K2 116.4(8) . . ?
C23 O9 K2 114.1(8) . . ?
C23 O9 C22 110.5(11) . . ?
C20 O10 K2 118.5(8) . . ?
C21 O10 K2 113.3(8) . . ?
C21 O10 C20 112.4(11) . . ?
C28 O11 K2 121.6(8) . . ?
C28 O11 C29 109.7(11) . . ?
C29 O11 K2 115.2(8) . . ?
C26 O12 K2 115.8(9) . . ?
C26 O12 C27 111.2(11) . . ?
C27 O12 K2 114.9(8) . . ?
C50 O13 K3 113.7(16) . . ?
C50 O13 C51' 126(2) . . ?
C51 O13 K3 118(2) . . ?
C51 O13 C50 104.3(17) . . ?
C52 O14 K3 126(2) . . ?
C52 O14 C53 96(3) . . ?
C53 O14 K3 130(2) . . ?
C40 O15 K3 80(2) . . ?
C40 O15 C41 146(4) . . ?
C41 O15 K3 87(3) . . ?
C52 O14' K3' 120.4(19) . . ?
C52 O14' C53' 133(3) . . ?
C53' O14' K3' 102(2) . . ?
C40' O15' K3' 75(2) . . ?
C40' O15' C41' 124(3) . . ?
C41' O15' K3' 106(3) . . ?
C38 O16 K3 111(3) . . ?
C38' O16 K3' 127(2) . . ?
C39 O16 K3 105.6(17) . . ?
C39 O16 K3' 105.0(17) . . ?
C39 O16 C38 108(3) . . ?
C39 O16 C38' 120(2) . . ?
C46 O17 K3 115(3) . . ?
C47 O17 K3 128(2) . . ?
C47 O17 C46 99(3) . . ?
C44 O18 K3 67(3) . . ?
C45 O18 K3 138(2) . . ?
C45 O18 C44 151(4) . . ?
C46' O17' K3' 79(2) . . ?
C46' O17' C47 163(4) . . ?
C47 O17' K3' 115(2) . . ?
C44' O18' K3' 79(3) . . ?
C44' O18' C45 106(3) . . ?
C45 O18' K3' 89.9(17) . . ?
C64 O19 K4 103(3) . . ?
C65 O19 K4 120(3) . . ?
C65 O19 C64 105(3) . . ?
C64' O19 K4' 127.4(13) . . ?
C65' O19 K4' 59.6(15) . . ?
C65' O19 C64' 156(2) . . ?
C62 O20 K4 145(3) . . ?
C62 O20 C63 95(3) . . ?
C63 O20 K4 99.7(19) . . ?
C70 O21 K4 119(3) . . ?
C70 O21 C71 100(3) . . ?
C71 O21 K4 122(3) . . ?
C68 O22 K4 116(3) . . ?
C68 O22 C69 107(3) . . ?
C69 O22 K4 114(2) . . ?
C62 O20' K4' 98.9(18) . . ?
C63 O20' K4' 115(3) . . ?
C63 O20' C62 112(3) . . ?
C70' O21' K4' 114(2) . . ?
C70' O21' C71' 116(3) . . ?
C71' O21' K4' 119(2) . . ?
C68' O22' K4' 117(2) . . ?
C69' O22' K4' 116(2) . . ?
C69' O22' C68' 108(3) . . ?
C56 O23 K4 96.1(17) . . ?
C56' O23 K4' 114(2) . . ?
C57 O23 K4 128(3) . . ?
C57 O23 K4' 115(3) . . ?
C57 O23 C56 136(3) . . ?
C57 O23 C56' 115(3) . . ?
C58 O24 K4 104(3) . . ?
C58 O24 K4' 111(3) . . ?
C58 O24 C59 104(3) . . ?
C59 O24 K4 101.4(19) . . ?
C59 O24 K4' 107(2) . . ?
C1 N1 K1 111.3(10) . . ?
C1 N1 C12 109.7(14) . . ?
C1 N1 C13 108.9(15) . . ?
C12 N1 K1 109.3(11) . . ?
C12 N1 C13 108.2(14) . . ?
C13 N1 K1 109.4(10) . . ?
C6 N2 K1 110.7(10) . . ?
C6 N2 C7 110.5(15) . . ?
C6 N2 C18 109.3(14) . . ?
C7 N2 K1 110.1(11) . . ?
C7 N2 C18 108.3(14) . . ?
C18 N2 K1 107.9(10) . . ?
C19 N3 K2 111.3(8) . . ?
C30 N3 K2 108.0(8) . . ?
C30 N3 C19 108.4(13) . . ?
C31 N3 K2 109.5(9) . . ?
C31 N3 C19 109.3(12) . . ?
C31 N3 C30 110.3(13) . . ?
C24 N4 K2 106.1(9) . . ?
C25 N4 K2 111.2(9) . . ?
C25 N4 C24 109.7(13) . . ?
C36 N4 K2 110.7(9) . . ?
C36 N4 C24 107.7(13) . . ?
C36 N4 C25 111.2(13) . . ?
C55 N5 K4 109(2) . . ?
C55 N5 C66 107(3) . . ?
C66 N5 K4 111(2) . . ?
C67 N5 K4 106(2) . . ?
C67 N5 C55 116(3) . . ?
C67 N5 C66 108(3) . . ?
C55' N5' K4' 108(2) . . ?
C55' N5' C66' 107(3) . . ?
C55' N5' C67' 111(3) . . ?
C66' N5' K4' 114.8(19) . . ?
C66' N5' C67' 109(3) . . ?
C67' N5' K4' 107(2) . . ?
C60 N6 K4 118.4(15) . . ?
C60 N6 C61 97(3) . . ?
C60' N6 K4' 100(2) . . ?
C61 N6 K4 99.4(14) . . ?
C61 N6 K4' 112.2(14) . . ?
C61 N6 C60' 116(2) . . ?
C72 N6 K4 112.0(13) . . ?
C72 N6 K4' 106.9(13) . . ?
C72 N6 C60 117(2) . . ?
C72 N6 C60' 111.5(18) . . ?
C72 N6 C61 109.9(17) . . ?
C37 N7 K3 107(3) . . ?
C48 N7 K3 99(3) . . ?
C48 N7 C37 127(4) . . ?
C48 N7 C49 121(4) . . ?
C49 N7 K3 97(2) . . ?
C49 N7 C37 101(3) . . ?
C42 N8 K3 103(3) . . ?
C42 N8 C43 60(2) . . ?
C42 N8 C54 105(3) . . ?
C43 N8 K3 80(2) . . ?
C54 N8 K3 62(2) . . ?
C54 N8 C43 135(4) . . ?
C37' N7' K3' 110(3) . . ?
C48' N7' K3' 85(3) . . ?
C48' N7' C37' 105(3) . . ?
C49 N7' K3' 119(2) . . ?
C49 N7' C37' 131(4) . . ?
C49 N7' C48' 85(3) . . ?
C42 N8' K3' 119(2) . . ?
C43' N8' K3' 104(2) . . ?
C43' N8' C42 102(3) . . ?
C54' N8' K3' 127(3) . . ?
C54' N8' C42 96(3) . . ?
C54' N8' C43' 107(3) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C2 113.7(15) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
O3 C2 C1 108.6(14) . . ?
O3 C2 H2A 110.0 . . ?
O3 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.3 . . ?
O3 C3 H3A 110.0 . . ?
O3 C3 H3B 110.0 . . ?
O3 C3 C4 108.5(12) . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
O4 C4 C3 110.7(12) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O4 C5 H5A 109.8 . . ?
O4 C5 H5B 109.8 . . ?
O4 C5 C6 109.2(14) . . ?
H5A C5 H5B 108.3 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N2 C6 C5 113.1(15) . . ?
N2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 N2 112.8(16) . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
O2 C8 C7 110.0(17) . . ?
O2 C8 H8A 109.7 . . ?
O2 C8 H8B 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 C10 110.6(18) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
O1 C10 H10A 109.0 . . ?
O1 C10 H10B 109.0 . . ?
C9 C10 O1 113.0(16) . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
O1 C11 H11A 109.1 . . ?
O1 C11 H11B 109.1 . . ?
O1 C11 C12 112.3(17) . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
N1 C12 C11 113.6(16) . . ?
N1 C12 H12A 108.9 . . ?
N1 C12 H12B 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N1 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 N1 112.7(15) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
O6 C14 C13 107.5(15) . . ?
O6 C14 H14A 110.2 . . ?
O6 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O6 C15 H15A 110.1 . . ?
O6 C15 H15B 110.1 . . ?
O6 C15 C16 108.2(14) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
O5 C16 C15 110.5(14) . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O5 C17 H17A 109.2 . . ?
O5 C17 H17B 109.2 . . ?
O5 C17 C18 112.1(14) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
N2 C18 C17 112.5(15) . . ?
N2 C18 H18A 109.1 . . ?
N2 C18 H18B 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
N3 C19 H19A 108.8 . . ?
N3 C19 H19B 108.8 . . ?
N3 C19 C20 113.8(12) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
O10 C20 C19 108.4(13) . . ?
O10 C20 H20A 110.0 . . ?
O10 C20 H20B 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O10 C21 H21A 109.7 . . ?
O10 C21 H21B 109.7 . . ?
O10 C21 C22 109.9(13) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
O9 C22 C21 110.1(12) . . ?
O9 C22 H22A 109.7 . . ?
O9 C22 H22B 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.2 . . ?
O9 C23 H23A 109.8 . . ?
O9 C23 H23B 109.8 . . ?
O9 C23 C24 109.3(13) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
N4 C24 C23 114.9(12) . . ?
N4 C24 H24A 108.5 . . ?
N4 C24 H24B 108.5 . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
N4 C25 H25A 108.6 . . ?
N4 C25 H25B 108.6 . . ?
N4 C25 C26 114.7(14) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
O12 C26 C25 110.7(13) . . ?
O12 C26 H26A 109.5 . . ?
O12 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O12 C27 H27A 109.5 . . ?
O12 C27 H27B 109.5 . . ?
O12 C27 C28 110.5(12) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
O11 C28 C27 108.5(12) . . ?
O11 C28 H28A 110.0 . . ?
O11 C28 H28B 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O11 C29 H29A 109.7 . . ?
O11 C29 H29B 109.7 . . ?
O11 C29 C30 109.9(12) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
N3 C30 C29 115.5(13) . . ?
N3 C30 H30A 108.4 . . ?
N3 C30 H30B 108.4 . . ?
C29 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
N3 C31 H31A 108.8 . . ?
N3 C31 H31B 108.8 . . ?
N3 C31 C32 113.7(14) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
O7 C32 C31 109.1(13) . . ?
O7 C32 H32A 109.9 . . ?
O7 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O7 C33 H33A 110.2 . . ?
O7 C33 H33B 110.2 . . ?
O7 C33 C34 107.7(13) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
O8 C34 C33 108.7(14) . . ?
O8 C34 H34A 110.0 . . ?
O8 C34 H34B 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.3 . . ?
O8 C35 H35A 109.9 . . ?
O8 C35 H35B 109.9 . . ?
O8 C35 C36 109.1(13) . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
N4 C36 C35 112.6(13) . . ?
N4 C36 H36A 109.1 . . ?
N4 C36 H36B 109.1 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
N7 C37 H37A 108.2 . . ?
N7 C37 H37B 108.2 . . ?
N7 C37 C38 116(4) . . ?
H37A C37 H37B 107.3 . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
O16 C38 C37 108(5) . . ?
O16 C38 H38A 110.1 . . ?
O16 C38 H38B 110.1 . . ?
C37 C38 H38A 110.1 . . ?
C37 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
N7' C37' H37C 113.3 . . ?
N7' C37' H37D 113.3 . . ?
N7' C37' C38' 92(3) . . ?
H37C C37' H37D 110.6 . . ?
C38' C37' H37C 113.3 . . ?
C38' C37' H37D 113.3 . . ?
O16 C38' C37' 99(4) . . ?
O16 C38' H38C 111.9 . . ?
O16 C38' H38D 111.9 . . ?
C37' C38' H38C 111.9 . . ?
C37' C38' H38D 111.9 . . ?
H38C C38' H38D 109.6 . . ?
O16 C39 H39A 107.2 . . ?
O16 C39 H39B 107.2 . . ?
O16 C39 H39C 114.9 . . ?
O16 C39 H39D 114.9 . . ?
O16 C39 C40 120(3) . . ?
O16 C39 C40' 83(2) . . ?
H39A C39 H39B 106.9 . . ?
H39C C39 H39D 111.9 . . ?
C40 C39 H39A 107.2 . . ?
C40 C39 H39B 107.2 . . ?
C40' C39 H39C 114.9 . . ?
C40' C39 H39D 114.9 . . ?
O15 C40 C39 132(3) . . ?
O15 C40 H40A 104.4 . . ?
O15 C40 H40B 104.4 . . ?
C39 C40 H40A 104.4 . . ?
C39 C40 H40B 104.4 . . ?
H40A C40 H40B 105.6 . . ?
O15 C41 H41A 108.3 . . ?
O15 C41 H41B 108.3 . . ?
O15 C41 C42 116(3) . . ?
H41A C41 H41B 107.4 . . ?
C42 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
O15' C40' C39 108(2) . . ?
O15' C40' H40C 110.1 . . ?
O15' C40' H40D 110.1 . . ?
C39 C40' H40C 110.1 . . ?
C39 C40' H40D 110.1 . . ?
H40C C40' H40D 108.4 . . ?
O15' C41' H41C 110.4 . . ?
O15' C41' H41D 110.4 . . ?
O15' C41' C42 107(2) . . ?
H41C C41' H41D 108.6 . . ?
C42 C41' H41C 110.4 . . ?
C42 C41' H41D 110.4 . . ?
K3' C42 H42C 139.1 . . ?
K3' C42 H42D 106.9 . . ?
N8 C42 C41 118(3) . . ?
N8 C42 H42A 107.9 . . ?
N8 C42 H42B 107.9 . . ?
N8' C42 K3' 37.6(14) . . ?
N8' C42 H42C 109.2 . . ?
N8' C42 H42D 109.2 . . ?
C41 C42 H42A 107.9 . . ?
C41 C42 H42B 107.9 . . ?
C41' C42 K3' 78.2(19) . . ?
C41' C42 N8' 112(3) . . ?
C41' C42 H42C 109.2 . . ?
C41' C42 H42D 109.2 . . ?
H42C C42 H42D 107.9 . . ?
H42A C42 H42B 107.2 . . ?
N8 C43 C44 77(3) . . ?
O18 C44 C43 165(5) . . ?
O18 C44 H44A 94.7 . . ?
O18 C44 H44B 94.7 . . ?
C43 C44 H44A 94.7 . . ?
C43 C44 H44B 94.7 . . ?
H44A C44 H44B 103.2 . . ?
N8' C43' H43A 111.1 . . ?
N8' C43' H43B 111.1 . . ?
H43A C43' H43B 109.0 . . ?
C44' C43' N8' 103(4) . . ?
C44' C43' H43A 111.1 . . ?
C44' C43' H43B 111.1 . . ?
O18' C44' C43' 98(3) . . ?
O18' C44' H44C 112.2 . . ?
O18' C44' H44D 112.2 . . ?
C43' C44' H44C 112.2 . . ?
C43' C44' H44D 112.2 . . ?
H44C C44' H44D 109.8 . . ?
O18 C45 H45A 114.2 . . ?
O18 C45 H45B 114.2 . . ?
O18 C45 C46 87(2) . . ?
O18' C45 H45C 105.2 . . ?
O18' C45 H45D 105.2 . . ?
O18' C45 C46' 129(3) . . ?
H45A C45 H45B 111.3 . . ?
H45C C45 H45D 105.9 . . ?
C46 C45 H45A 114.2 . . ?
C46 C45 H45B 114.2 . . ?
C46' C45 H45C 105.2 . . ?
C46' C45 H45D 105.2 . . ?
O17 C46 C45 125(3) . . ?
O17 C46 H46A 106.1 . . ?
O17 C46 H46B 106.1 . . ?
C45 C46 H46A 106.1 . . ?
C45 C46 H46B 106.1 . . ?
H46A C46 H46B 106.3 . . ?
O17' C46' C45 149(4) . . ?
O17' C46' H46C 99.5 . . ?
O17' C46' H46D 99.5 . . ?
C45 C46' H46C 99.5 . . ?
C45 C46' H46D 99.5 . . ?
H46C C46' H46D 104.0 . . ?
O17 C47 H47A 110.8 . . ?
O17 C47 H47B 110.8 . . ?
O17' C47 H47C 110.4 . . ?
O17' C47 H47D 110.4 . . ?
O17' C47 C48' 107(3) . . ?
H47C C47 H47D 108.6 . . ?
H47A C47 H47B 108.9 . . ?
C48 C47 O17 105(4) . . ?
C48 C47 H47A 110.8 . . ?
C48 C47 H47B 110.8 . . ?
C48' C47 H47C 110.4 . . ?
C48' C47 H47D 110.4 . . ?
N7 C48 H48A 106.7 . . ?
N7 C48 H48B 106.7 . . ?
C47 C48 N7 122(4) . . ?
C47 C48 H48A 106.7 . . ?
C47 C48 H48B 106.7 . . ?
H48A C48 H48B 106.6 . . ?
N7' C48' C47 114(3) . . ?
N7' C48' H48C 108.7 . . ?
N7' C48' H48D 108.7 . . ?
C47 C48' H48C 108.7 . . ?
C47 C48' H48D 108.7 . . ?
H48C C48' H48D 107.6 . . ?
N7 C49 H49A 107.8 . . ?
N7 C49 H49B 107.8 . . ?
N7 C49 C50 118(3) . . ?
N7' C49 H49C 107.3 . . ?
N7' C49 H49D 107.3 . . ?
N7' C49 C50 120(3) . . ?
H49A C49 H49B 107.1 . . ?
H49C C49 H49D 106.9 . . ?
C50 C49 H49A 107.8 . . ?
C50 C49 H49B 107.8 . . ?
C50 C49 H49C 107.3 . . ?
C50 C49 H49D 107.3 . . ?
O13 C50 C49 106(2) . . ?
O13 C50 H50A 110.4 . . ?
O13 C50 H50B 110.4 . . ?
C49 C50 H50A 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
O13 C51 H51A 112.3 . . ?
O13 C51 H51B 112.3 . . ?
O13 C51 C52 97.4(18) . . ?
H51A C51 H51B 109.9 . . ?
C52 C51 H51A 112.3 . . ?
C52 C51 H51B 112.3 . . ?
O13 C51' H51C 112.5 . . ?
O13 C51' H51D 112.5 . . ?
O13 C51' C52 96.4(18) . . ?
H51C C51' H51D 110.0 . . ?
C52 C51' H51C 112.5 . . ?
C52 C51' H51D 112.5 . . ?
O14 C52 C51 103(3) . . ?
O14 C52 H52A 111.2 . . ?
O14 C52 H52B 111.2 . . ?
O14' C52 C51' 77(2) . . ?
O14' C52 H52C 115.7 . . ?
O14' C52 H52D 115.7 . . ?
C51 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C51' C52 H52C 115.7 . . ?
C51' C52 H52D 115.7 . . ?
H52A C52 H52B 109.1 . . ?
H52C C52 H52D 112.7 . . ?
O14 C53 H53A 115.5 . . ?
O14 C53 H53B 115.5 . . ?
O14 C53 C54 78(2) . . ?
H53A C53 H53B 112.5 . . ?
C54 C53 H53A 115.5 . . ?
C54 C53 H53B 115.5 . . ?
N8 C54 C53 138(4) . . ?
N8 C54 H54A 102.5 . . ?
N8 C54 H54B 102.5 . . ?
C53 C54 H54A 102.5 . . ?
C53 C54 H54B 102.5 . . ?
H54A C54 H54B 104.9 . . ?
O14' C53' H53C 108.6 . . ?
O14' C53' H53D 108.6 . . ?
O14' C53' C54' 115(3) . . ?
H53C C53' H53D 107.6 . . ?
C54' C53' H53C 108.6 . . ?
C54' C53' H53D 108.6 . . ?
N8' C54' C53' 108(3) . . ?
N8' C54' H54C 110.0 . . ?
N8' C54' H54D 110.0 . . ?
C53' C54' H54C 110.0 . . ?
C53' C54' H54D 110.0 . . ?
H54C C54' H54D 108.4 . . ?
N5 C55 H55A 110.0 . . ?
N5 C55 H55B 110.0 . . ?
N5 C55 C56 108(3) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
O23 C56 H56A 104.2 . . ?
O23 C56 H56B 104.2 . . ?
C55 C56 O23 132(3) . . ?
C55 C56 H56A 104.2 . . ?
C55 C56 H56B 104.2 . . ?
H56A C56 H56B 105.5 . . ?
N5' C55' H55C 109.1 . . ?
N5' C55' H55D 109.1 . . ?
N5' C55' C56' 112(3) . . ?
H55C C55' H55D 107.9 . . ?
C56' C55' H55C 109.1 . . ?
C56' C55' H55D 109.1 . . ?
O23 C56' C55' 113(3) . . ?
O23 C56' H56C 108.9 . . ?
O23 C56' H56D 108.9 . . ?
C55' C56' H56C 108.9 . . ?
C55' C56' H56D 108.9 . . ?
H56C C56' H56D 107.7 . . ?
O23 C57 H57A 111.2 . . ?
O23 C57 H57B 111.2 . . ?
O23 C57 C58 103(4) . . ?
H57A C57 H57B 109.1 . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
O24 C58 C57 112(4) . . ?
O24 C58 H58A 109.2 . . ?
O24 C58 H58B 109.2 . . ?
C57 C58 H58A 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
O24 C59 H59A 110.5 . . ?
O24 C59 H59B 110.5 . . ?
O24 C59 H59C 114.1 . . ?
O24 C59 H59D 114.1 . . ?
O24 C59 C60 106(3) . . ?
O24 C59 C60' 87(3) . . ?
H59A C59 H59B 108.7 . . ?
H59C C59 H59D 111.3 . . ?
C60 C59 H59A 110.5 . . ?
C60 C59 H59B 110.5 . . ?
C60' C59 H59C 114.1 . . ?
C60' C59 H59D 114.1 . . ?
N6 C60 C59 112(2) . . ?
N6 C60 H60A 109.1 . . ?
N6 C60 H60B 109.1 . . ?
C59 C60 H60A 109.1 . . ?
C59 C60 H60B 109.1 . . ?
H60A C60 H60B 107.9 . . ?
N6 C60' C59 112(2) . . ?
N6 C60' H60C 109.3 . . ?
N6 C60' H60D 109.3 . . ?
C59 C60' H60C 109.3 . . ?
C59 C60' H60D 109.3 . . ?
H60C C60' H60D 107.9 . . ?
N6 C61 H61A 108.9 . . ?
N6 C61 H61B 108.9 . . ?
N6 C61 C62 113.3(19) . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 H61A 108.9 . . ?
C62 C61 H61B 108.9 . . ?
O20 C62 C61 90(3) . . ?
O20 C62 H62A 113.6 . . ?
O20 C62 H62B 113.6 . . ?
O20' C62 H62C 108.7 . . ?
O20' C62 H62D 108.7 . . ?
C61 C62 O20' 114(2) . . ?
C61 C62 H62C 108.7 . . ?
C61 C62 H62D 108.7 . . ?
C61 C62 H62A 113.6 . . ?
C61 C62 H62B 113.6 . . ?
H62C C62 H62D 107.6 . . ?
H62A C62 H62B 110.9 . . ?
O20 C63 H63A 112.0 . . ?
O20 C63 H63B 112.0 . . ?
O20' C63 H63C 106.5 . . ?
O20' C63 H63D 106.5 . . ?
O20' C63 C64' 123(4) . . ?
H63A C63 H63B 109.6 . . ?
H63C C63 H63D 106.5 . . ?
C64 C63 O20 99(3) . . ?
C64 C63 H63A 112.0 . . ?
C64 C63 H63B 112.0 . . ?
C64' C63 H63C 106.5 . . ?
C64' C63 H63D 106.6 . . ?
O19 C64 C63 108(3) . . ?
O19 C64 H64A 110.2 . . ?
O19 C64 H64B 110.2 . . ?
C63 C64 H64A 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O19 C65 H65A 106.4 . . ?
O19 C65 H65B 106.4 . . ?
O19 C65 C66 124(4) . . ?
H65A C65 H65B 106.5 . . ?
C66 C65 H65A 106.4 . . ?
C66 C65 H65B 106.4 . . ?
N5 C66 C65 92(3) . . ?
N5 C66 H66A 113.2 . . ?
N5 C66 H66B 113.2 . . ?
C65 C66 H66A 113.2 . . ?
C65 C66 H66B 113.2 . . ?
H66A C66 H66B 110.6 . . ?
N5 C67 H67A 108.0 . . ?
N5 C67 H67B 108.0 . . ?
N5 C67 C68 117(3) . . ?
H67A C67 H67B 107.2 . . ?
C68 C67 H67A 108.0 . . ?
C68 C67 H67B 108.0 . . ?
O22 C68 C67 116(4) . . ?
O22 C68 H68A 108.4 . . ?
O22 C68 H68B 108.4 . . ?
C67 C68 H68A 108.4 . . ?
C67 C68 H68B 108.4 . . ?
H68A C68 H68B 107.4 . . ?
O22 C69 H69A 109.9 . . ?
O22 C69 H69B 109.9 . . ?
O22 C69 C70 109(4) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 109.9 . . ?
C70 C69 H69B 109.9 . . ?
O21 C70 C69 105(4) . . ?
O21 C70 H70A 110.7 . . ?
O21 C70 H70B 110.7 . . ?
C69 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
H70A C70 H70B 108.8 . . ?
O21 C71 H71A 108.6 . . ?
O21 C71 H71B 108.6 . . ?
O21 C71 C72 115(3) . . ?
H71A C71 H71B 107.6 . . ?
C72 C71 H71A 108.6 . . ?
C72 C71 H71B 108.6 . . ?
O19 C64' H64C 112.9 . . ?
O19 C64' H64D 112.9 . . ?
C63 C64' O19 94(2) . . ?
C63 C64' H64C 112.9 . . ?
C63 C64' H64D 112.9 . . ?
H64C C64' H64D 110.3 . . ?
K4' C65' H65' 110.5 . . ?
O19 C65' K4' 88.5(18) . . ?
O19 C65' H65' 110.5 . . ?
C66' C65' K4' 132(2) . . ?
C66' C65' O19 100(3) . . ?
C66' C65' H65' 110.5 . . ?
N5' C66' C65' 59.1(5) . . ?
N5' C66' H66C 117.9 . . ?
N5' C66' H66D 117.9 . . ?
C65' C66' H66C 117.9 . . ?
C65' C66' H66D 117.9 . . ?
H66C C66' H66D 115.0 . . ?
N5' C67' H67C 108.3 . . ?
N5' C67' H67D 108.3 . . ?
N5' C67' C68' 116(3) . . ?
H67C C67' H67D 107.4 . . ?
C68' C67' H67C 108.3 . . ?
C68' C67' H67D 108.3 . . ?
O22' C68' C67' 106(3) . . ?
O22' C68' H68C 110.5 . . ?
O22' C68' H68D 110.5 . . ?
C67' C68' H68C 110.5 . . ?
C67' C68' H68D 110.5 . . ?
H68C C68' H68D 108.7 . . ?
O22' C69' H69C 109.6 . . ?
O22' C69' H69D 109.6 . . ?
O22' C69' C70' 110(3) . . ?
H69C C69' H69D 108.1 . . ?
C70' C69' H69C 109.6 . . ?
C70' C69' H69D 109.6 . . ?
O21' C70' C69' 111(3) . . ?
O21' C70' H70C 109.5 . . ?
O21' C70' H70D 109.5 . . ?
C69' C70' H70C 109.5 . . ?
C69' C70' H70D 109.5 . . ?
H70C C70' H70D 108.1 . . ?
O21' C71' H71C 110.6 . . ?
O21' C71' H71D 110.6 . . ?
O21' C71' C72 105(3) . . ?
H71C C71' H71D 108.8 . . ?
C72 C71' H71C 110.6 . . ?
C72 C71' H71D 110.6 . . ?
N6 C72 C71 102(2) . . ?
N6 C72 C71' 115(2) . . ?
N6 C72 H72A 111.3 . . ?
N6 C72 H72B 111.3 . . ?
N6 C72 H72C 108.5 . . ?
N6 C72 H72D 108.5 . . ?
C71 C72 H72A 111.3 . . ?
C71 C72 H72B 111.3 . . ?
C71' C72 H72C 108.5 . . ?
C71' C72 H72D 108.5 . . ?
H72A C72 H72B 109.2 . . ?
H72C C72 H72D 107.5 . . ?
O25 C73 Mo1 177.0(12) . . ?
O26 C74 Mo1 177.3(13) . . ?
O27 C75 Mo1 178.2(15) . . ?
O32 C76 Mo3 177.5(13) . . ?
O31 C77 Mo3 177.1(14) . . ?
O33 C78 Mo3 175.1(11) . . ?
O30 C79 Mo2 164(2) . . ?
O30' C79 Mo2 167(2) . . ?
O29 C80 Mo2 177.1(19) . . ?
O28 C81 Mo2 165(2) . . ?
O28' C81 Mo2 162(3) . . ?

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
K1 O1 C10 C9 -48(2) . . . . ?
K1 O1 C11 C12 55(2) . . . . ?
K1 O2 C8 C7 48(2) . . . . ?
K1 O2 C9 C10 -44.2(18) . . . . ?
K1 O3 C2 C1 49.1(16) . . . . ?
K1 O3 C3 C4 -50.3(14) . . . . ?
K1 O4 C4 C3 -49.2(14) . . . . ?
K1 O4 C5 C6 55.6(16) . . . . ?
K1 O5 C16 C15 -55.6(16) . . . . ?
K1 O5 C17 C18 57.5(16) . . . . ?
K1 O6 C14 C13 50.4(17) . . . . ?
K1 O6 C15 C16 -43.1(16) . . . . ?
K1 N1 C1 C2 43.5(16) . . . . ?
K1 N1 C12 C11 37(2) . . . . ?
K1 N1 C13 C14 45.4(18) . . . . ?
K1 N2 C6 C5 39.3(16) . . . . ?
K1 N2 C7 C8 46.6(19) . . . . ?
K1 N2 C18 C17 40.7(17) . . . . ?
K2 O7 C32 C31 54.6(15) . . . . ?
K2 O7 C33 C34 -57.4(14) . . . . ?
K2 O8 C34 C33 -42.1(16) . . . . ?
K2 O8 C35 C36 49.7(16) . . . . ?
K2 O9 C22 C21 -45.4(14) . . . . ?
K2 O9 C23 C24 58.4(14) . . . . ?
K2 O10 C20 C19 48.0(14) . . . . ?
K2 O10 C21 C22 -48.5(14) . . . . ?
K2 O11 C28 C27 -42.3(15) . . . . ?
K2 O11 C29 C30 50.3(14) . . . . ?
K2 O12 C26 C25 51.6(16) . . . . ?
K2 O12 C27 C28 -47.3(14) . . . . ?
K2 N3 C19 C20 43.9(15) . . . . ?
K2 N3 C30 C29 41.7(15) . . . . ?
K2 N3 C31 C32 42.9(16) . . . . ?
K2 N4 C24 C23 38.5(15) . . . . ?
K2 N4 C25 C26 39.4(16) . . . . ?
K2 N4 C36 C35 42.9(15) . . . . ?
K3 O13 C50 C49 50(2) . . . . ?
K3 O13 C51 C52 -59(3) . . . . ?
K3 O13 C51' C52 -117(3) . . . . ?
K3 O14 C52 O14' 131(10) . . . . ?
K3 O14 C52 C51 -54(3) . . . . ?
K3 O14 C52 C51' -49(2) . . . . ?
K3 O14 C53 C54 -10(4) . . . . ?
K3 O15 C40 C39 -45(5) . . . . ?
K3 O15 C41 C42 63(4) . . . . ?
K3 O16 C38 C37 69(4) . . . . ?
K3 O16 C38' C37' 52(4) . . . . ?
K3 O16 C39 C40 -61(3) . . . . ?
K3 O16 C39 C40' -45(2) . . . . ?
K3 O17 C46 C45 -44(5) . . . . ?
K3 O17 C47 O17' -159(8) . . . . ?
K3 O17 C47 C48 51(4) . . . . ?
K3 O17 C47 C48' 46(3) . . . . ?
K3 O18 C44 C43 115(20) . . . . ?
K3 O18 C45 O18' -147(5) . . . . ?
K3 O18 C45 C46 -8(4) . . . . ?
K3 O18 C45 C46' 17(4) . . . . ?
K3 N7 C37 C38 28(6) . . . . ?
K3 N7 C48 C47 47(6) . . . . ?
K3 N7 C49 N7' -45(7) . . . . ?
K3 N7 C49 C50 56(3) . . . . ?
K3 N8 C42 K3' 13.0(6) . . . . ?
K3 N8 C42 N8' 28(9) . . . . ?
K3 N8 C42 C41 56(3) . . . . ?
K3 N8 C42 C41' 38(3) . . . . ?
K3 N8 C43 C44 52(3) . . . . ?
K3 N8 C54 C53 -124(6) . . . . ?
K4 O19 C64 C63 -70(4) . . . . ?
K4 O19 C65 C66 68(5) . . . . ?
K4 O19 C64' C63 -23(4) . . . . ?
K4 O19 C65' K4' 7.5(4) . . . . ?
K4 O19 C65' C66' 140(3) . . . . ?
K4 O20 C62 O20' -133(8) . . . . ?
K4 O20 C62 C61 67(5) . . . . ?
K4 O20 C63 O20' -101(12) . . . . ?
K4 O20 C63 C64 -47(3) . . . . ?
K4 O20 C63 C64' -42(4) . . . . ?
K4 O21 C70 C69 -48(5) . . . . ?
K4 O21 C71 C72 51(5) . . . . ?
K4 O22 C68 C67 45(5) . . . . ?
K4 O22 C69 C70 -52(4) . . . . ?
K4 O23 C56' C55' 25(4) . . . . ?
K4 O23 C57 C58 -46(4) . . . . ?
K4 O24 C58 C57 -60(4) . . . . ?
K4 O24 C59 C60 76(2) . . . . ?
K4 O24 C59 C60' 79.1(16) . . . . ?
K4 N5 C55 C56 51(4) . . . . ?
K4 N5 C66 C65 33(3) . . . . ?
K4 N5 C67 C68 35(5) . . . . ?
K4 N6 C60 C59 16(5) . . . . ?
K4 N6 C60' C59 52(3) . . . . ?
K4 N6 C61 C62 53(2) . . . . ?
K4 N6 C72 C71 48(3) . . . . ?
K4 N6 C72 C71' 66(3) . . . . ?
K3' O14' C52 O14 -25(7) . . . . ?
K3' O14' C52 C51 -31(4) . . . . ?
K3' O14' C52 C51' -25(2) . . . . ?
K3' O14' C53' C54' 42(4) . . . . ?
K3' O15' C40' C39 -120(3) . . . . ?
K3' O15' C41' C42 56(3) . . . . ?
K3' O16 C38 C37 62(5) . . . . ?
K3' O16 C38' C37' 40(4) . . . . ?
K3' O16 C39 C40 -48(3) . . . . ?
K3' O16 C39 C40' -32(2) . . . . ?
K3' O17' C46' C45 53(8) . . . . ?
K3' O17' C47 O17 21(5) . . . . ?
K3' O17' C47 C48 56(4) . . . . ?
K3' O17' C47 C48' 47(3) . . . . ?
K3' O18' C44' C43' 82(3) . . . . ?
K3' O18' C45 O18 14(2) . . . . ?
K3' O18' C45 C46 -34(3) . . . . ?
K3' O18' C45 C46' -5(4) . . . . ?
K3' N7' C37' C38' 87(4) . . . . ?
K3' N7' C48' C47 66(3) . . . . ?
K3' N7' C49 N7 114(8) . . . . ?
K3' N7' C49 C50 23(4) . . . . ?
K3' N8' C42 N8 -161(11) . . . . ?
K3' N8' C42 C41 45(3) . . . . ?
K3' N8' C42 C41' 28(3) . . . . ?
K3' N8' C43' C44' 45(3) . . . . ?
K3' N8' C54' C53' 49(4) . . . . ?
K4' O19 C64 C63 -64(4) . . . . ?
K4' O19 C65 C66 61(6) . . . . ?
K4' O19 C64' C63 -14(4) . . . . ?
K4' O19 C65' C66' 132(3) . . . . ?
K4' O20' C62 O20 25(5) . . . . ?
K4' O20' C62 C61 46(2) . . . . ?
K4' O20' C63 O20 57(11) . . . . ?
K4' O20' C63 C64 -69(3) . . . . ?
K4' O20' C63 C64' -72(4) . . . . ?
K4' O21' C70' C69' -48(4) . . . . ?
K4' O21' C71' C72 40(4) . . . . ?
K4' O22' C68' C67' 52(4) . . . . ?
K4' O22' C69' C70' -43(4) . . . . ?
K4' O23 C56' C55' 40(4) . . . . ?
K4' O23 C57 C58 -54(4) . . . . ?
K4' O24 C58 C57 -52(4) . . . . ?
K4' O24 C59 C60 65(2) . . . . ?
K4' O24 C59 C60' 68.9(18) . . . . ?
K4' N5' C55' C56' 50(3) . . . . ?
K4' N5' C66' C65' 35(3) . . . . ?
K4' N5' C67' C68' 45(4) . . . . ?
K4' N6 C60 C59 29(4) . . . . ?
K4' N6 C60' C59 63(3) . . . . ?
K4' N6 C61 C62 54(2) . . . . ?
K4' N6 C72 C71 35(3) . . . . ?
K4' N6 C72 C71' 54(3) . . . . ?
K4' C65' C66' N5' -51(3) . . . . ?
O1 C11 C12 N1 -65(2) . . . . ?
O2 C9 C10 O1 63(2) . . . . ?
O3 C3 C4 O4 67.9(16) . . . . ?
O4 C5 C6 N2 -64.4(18) . . . . ?
O5 C17 C18 N2 -70(2) . . . . ?
O6 C15 C16 O5 67.0(18) . . . . ?
O7 C33 C34 O8 66.6(17) . . . . ?
O8 C35 C36 N4 -62.2(17) . . . . ?
O9 C23 C24 N4 -67.8(18) . . . . ?
O10 C21 C22 O9 63.1(16) . . . . ?
O11 C29 C30 N3 -64.1(17) . . . . ?
O12 C27 C28 O11 57.7(17) . . . . ?
O13 C51 C52 O14 65(4) . . . . ?
O13 C51 C52 O14' 67(4) . . . . ?
O13 C51 C52 C51' 60(2) . . . . ?
O13 C51' C52 O14 128(4) . . . . ?
O13 C51' C52 O14' 128(3) . . . . ?
O13 C51' C52 C51 -59(2) . . . . ?
O14 C53 C54 N8 125(6) . . . . ?
O15 C41 C42 K3' -74(4) . . . . ?
O15 C41 C42 N8 -106(5) . . . . ?
O15 C41 C42 N8' -100(4) . . . . ?
O15 C41 C42 C41' 11(8) . . . . ?
O14' C53' C54' N8' -61(5) . . . . ?
O15' C41' C42 K3' -42(3) . . . . ?
O15' C41' C42 N8 -61(5) . . . . ?
O15' C41' C42 N8' -59(4) . . . . ?
O15' C41' C42 C41 -133(14) . . . . ?
O16 C39 C40 O15 94(6) . . . . ?
O16 C39 C40' O15' 130(4) . . . . ?
O17 C47 C48 N7 -65(6) . . . . ?
O17 C47 C48' N7' -84(4) . . . . ?
O18 C45 C46' O17' -58(9) . . . . ?
O17' C47 C48 N7 -79(7) . . . . ?
O17' C47 C48' N7' -94(4) . . . . ?
O18' C45 C46' O17' -44(11) . . . . ?
O19 C65 C66 N5 -67(6) . . . . ?
O19 C65' C66' N5' -149(3) . . . . ?
O20 C63 C64 O19 84(4) . . . . ?
O20 C63 C64' O19 44(4) . . . . ?
O21 C71 C72 N6 -65(4) . . . . ?
O21 C71 C72 C71' 165(12) . . . . ?
O22 C69 C70 O21 65(5) . . . . ?
O20' C63 C64 O19 95(4) . . . . ?
O20' C63 C64' O19 57(4) . . . . ?
O21' C71' C72 N6 -65(4) . . . . ?
O21' C71' C72 C71 -8(7) . . . . ?
O22' C69' C70' O21' 62(5) . . . . ?
O23 C57 C58 O24 72(5) . . . . ?
O24 C59 C60 N6 -65(4) . . . . ?
O24 C59 C60' N6 -95(3) . . . . ?
N1 C1 C2 O3 -62.7(18) . . . . ?
N1 C13 C14 O6 -64(2) . . . . ?
N2 C7 C8 O2 -64(2) . . . . ?
N3 C19 C20 O10 -61.7(17) . . . . ?
N3 C31 C32 O7 -68.3(18) . . . . ?
N4 C25 C26 O12 -62.8(19) . . . . ?
N5 C55 C56 O23 -31(6) . . . . ?
N5 C67 C68 O22 -58(6) . . . . ?
N5' C55' C56' O23 -64(4) . . . . ?
N5' C67' C68' O22' -67(4) . . . . ?
N6 C61 C62 O20 -66(3) . . . . ?
N6 C61 C62 O20' -75(3) . . . . ?
N7 C37 C38 O16 -67(6) . . . . ?
N7 C49 C50 O13 -81(4) . . . . ?
N8 C43 C44 O18 167(19) . . . . ?
N7' C37' C38' O16 -75(4) . . . . ?
N7' C49 C50 O13 -57(4) . . . . ?
N8' C43' C44' O18' -107(4) . . . . ?
C1 N1 C12 C11 159.3(17) . . . . ?
C1 N1 C13 C14 -76.5(19) . . . . ?
C2 O3 C3 C4 175.3(13) . . . . ?
C3 O3 C2 C1 -178.4(13) . . . . ?
C4 O4 C5 C6 -173.7(13) . . . . ?
C5 O4 C4 C3 178.1(13) . . . . ?
C6 N2 C7 C8 -76(2) . . . . ?
C6 N2 C18 C17 161.2(15) . . . . ?
C7 N2 C6 C5 161.4(14) . . . . ?
C7 N2 C18 C17 -78.4(19) . . . . ?
C8 O2 C9 C10 173.9(17) . . . . ?
C9 O2 C8 C7 -172.1(16) . . . . ?
C10 O1 C11 C12 -174.0(17) . . . . ?
C11 O1 C10 C9 -179.3(18) . . . . ?
C12 N1 C1 C2 -77.6(18) . . . . ?
C12 N1 C13 C14 164.3(16) . . . . ?
C13 N1 C1 C2 164.2(14) . . . . ?
C13 N1 C12 C11 -82(2) . . . . ?
C14 O6 C15 C16 174.6(14) . . . . ?
C15 O6 C14 C13 -168.1(14) . . . . ?
C16 O5 C17 C18 -178.7(15) . . . . ?
C17 O5 C16 C15 -179.9(14) . . . . ?
C18 N2 C6 C5 -79.5(18) . . . . ?
C18 N2 C7 C8 164.4(16) . . . . ?
C19 N3 C30 C29 162.4(13) . . . . ?
C19 N3 C31 C32 -79.2(17) . . . . ?
C20 O10 C21 C22 173.8(12) . . . . ?
C21 O10 C20 C19 -176.7(13) . . . . ?
C22 O9 C23 C24 -168.1(12) . . . . ?
C23 O9 C22 C21 -177.8(12) . . . . ?
C24 N4 C25 C26 -77.7(17) . . . . ?
C24 N4 C36 C35 158.6(13) . . . . ?
C25 N4 C24 C23 158.8(14) . . . . ?
C25 N4 C36 C35 -81.2(16) . . . . ?
C26 O12 C27 C28 178.7(13) . . . . ?
C27 O12 C26 C25 -174.9(13) . . . . ?
C28 O11 C29 C30 -168.1(13) . . . . ?
C29 O11 C28 C27 179.0(12) . . . . ?
C30 N3 C19 C20 -74.7(16) . . . . ?
C30 N3 C31 C32 161.7(13) . . . . ?
C31 N3 C19 C20 165.0(13) . . . . ?
C31 N3 C30 C29 -78.0(16) . . . . ?
C32 O7 C33 C34 176.7(14) . . . . ?
C33 O7 C32 C31 179.9(14) . . . . ?
C34 O8 C35 C36 -167.6(13) . . . . ?
C35 O8 C34 C33 174.0(13) . . . . ?
C36 N4 C24 C23 -80.1(16) . . . . ?
C36 N4 C25 C26 163.3(14) . . . . ?
C37 N7 C48 C47 -72(8) . . . . ?
C37 N7 C49 N7' 64(7) . . . . ?
C37 N7 C49 C50 164(3) . . . . ?
C38 O16 C38' C37' 123(12) . . . . ?
C38 O16 C39 C40 -180(4) . . . . ?
C38 O16 C39 C40' -163(4) . . . . ?
C37' N7' C48' C47 -44(5) . . . . ?
C37' N7' C49 N7 -73(8) . . . . ?
C37' N7' C49 C50 -163(3) . . . . ?
C38' O16 C38 C37 -50(8) . . . . ?
C38' O16 C39 C40 161(4) . . . . ?
C38' O16 C39 C40' 177(3) . . . . ?
C39 O16 C38 C37 -176(4) . . . . ?
C39 O16 C38' C37' -176(3) . . . . ?
C40 O15 C41 C42 132(5) . . . . ?
C40 C39 C40' O15' -72(4) . . . . ?
C41 O15 C40 C39 -115(7) . . . . ?
C40' O15' C41' C42 139(4) . . . . ?
C40' C39 C40 O15 68(5) . . . . ?
C41' O15' C40' C39 140(4) . . . . ?
C42 N8 C43 C44 164(4) . . . . ?
C42 N8 C54 C53 138(5) . . . . ?
C42 N8' C43' C44' 170(3) . . . . ?
C42 N8' C54' C53' -84(3) . . . . ?
C43 N8 C42 K3' -57(3) . . . . ?
C43 N8 C42 N8' -41(10) . . . . ?
C43 N8 C42 C41 -13(3) . . . . ?
C43 N8 C42 C41' -31(4) . . . . ?
C43 N8 C54 C53 -160(5) . . . . ?
C44 O18 C45 O18' -4(7) . . . . ?
C44 O18 C45 C46 135(8) . . . . ?
C44 O18 C45 C46' 161(8) . . . . ?
C43' N8' C42 K3' -113(3) . . . . ?
C43' N8' C42 N8 86(11) . . . . ?
C43' N8' C42 C41 -68(3) . . . . ?
C43' N8' C42 C41' -85(3) . . . . ?
C43' N8' C54' C53' 171(3) . . . . ?
C44' O18' C45 O18 -64(4) . . . . ?
C44' O18' C45 C46 -113(4) . . . . ?
C44' O18' C45 C46' -84(5) . . . . ?
C45 O18 C44 C43 -39(24) . . . . ?
C45 O18' C44' C43' 168(3) . . . . ?
C46 O17 C47 O17' -27(6) . . . . ?
C46 O17 C47 C48 -177(4) . . . . ?
C46 O17 C47 C48' 178(4) . . . . ?
C46 C45 C46' O17' 33(7) . . . . ?
C46' O17' C47 O17 163(18) . . . . ?
C46' O17' C47 C48 -162(12) . . . . ?
C46' O17' C47 C48' -171(13) . . . . ?
C47 O17 C46 C45 177(4) . . . . ?
C47 O17' C46' C45 -92(15) . . . . ?
C48 N7 C37 C38 143(6) . . . . ?
C48 N7 C49 N7' -149(11) . . . . ?
C48 N7 C49 C50 -49(6) . . . . ?
C48 C47 C48' N7' 109(9) . . . . ?
C48' N7' C37' C38' 177(4) . . . . ?
C48' N7' C49 N7 33(7) . . . . ?
C48' N7' C49 C50 -58(4) . . . . ?
C48' C47 C48 N7 -52(7) . . . . ?
C49 N7 C37 C38 -73(6) . . . . ?
C49 N7 C48 C47 150(5) . . . . ?
C49 N7' C37' C38' -87(5) . . . . ?
C49 N7' C48' C47 -175(4) . . . . ?
C50 O13 C51 C52 174(3) . . . . ?
C50 O13 C51' C52 138(3) . . . . ?
C51 O13 C50 C49 -180(3) . . . . ?
C51 O13 C51' C52 60(2) . . . . ?
C51' O13 C50 C49 130(3) . . . . ?
C51' O13 C51 C52 -61(2) . . . . ?
C52 O14 C53 C54 140(3) . . . . ?
C52 O14' C53' C54' -164(4) . . . . ?
C53 O14 C52 O14' -20(7) . . . . ?
C53 O14 C52 C51 154(3) . . . . ?
C53 O14 C52 C51' 159(4) . . . . ?
C54 N8 C42 K3' 77(3) . . . . ?
C54 N8 C42 N8' 93(11) . . . . ?
C54 N8 C42 C41 121(3) . . . . ?
C54 N8 C42 C41' 103(4) . . . . ?
C54 N8 C43 C44 84(6) . . . . ?
C53' O14' C52 O14 -175(12) . . . . ?
C53' O14' C52 C51 179(4) . . . . ?
C53' O14' C52 C51' -176(5) . . . . ?
C54' N8' C42 K3' 138(3) . . . . ?
C54' N8' C42 N8 -23(9) . . . . ?
C54' N8' C42 C41 -177(2) . . . . ?
C54' N8' C42 C41' 166(3) . . . . ?
C54' N8' C43' C44' -91(4) . . . . ?
C55 N5 C66 C65 -86(4) . . . . ?
C55 N5 C67 C68 155(4) . . . . ?
C56 O23 C56' C55' -49(3) . . . . ?
C56 O23 C57 C58 134(4) . . . . ?
C55' N5' C66' C65' -85(3) . . . . ?
C55' N5' C67' C68' 163(3) . . . . ?
C56' O23 C57 C58 169(3) . . . . ?
C57 O23 C56' C55' 176(3) . . . . ?
C58 O24 C59 C60 -177(3) . . . . ?
C58 O24 C59 C60' -174(3) . . . . ?
C59 O24 C58 C57 -166(4) . . . . ?
C60 N6 C60' C59 -75(3) . . . . ?
C60 N6 C61 C62 173(2) . . . . ?
C60 N6 C72 C71 -93(4) . . . . ?
C60 N6 C72 C71' -75(4) . . . . ?
C60 C59 C60' N6 74(3) . . . . ?
C60' N6 C60 C59 76(3) . . . . ?
C60' N6 C61 C62 168(2) . . . . ?
C60' N6 C72 C71 -73(4) . . . . ?
C60' N6 C72 C71' -54(4) . . . . ?
C60' C59 C60 N6 -76(3) . . . . ?
C61 N6 C60 C59 -89(4) . . . . ?
C61 N6 C60' C59 -58(4) . . . . ?
C61 N6 C72 C71 157(3) . . . . ?
C61 N6 C72 C71' 176(3) . . . . ?
C62 O20 C63 O20' 111(12) . . . . ?
C62 O20 C63 C64 166(3) . . . . ?
C62 O20 C63 C64' 170(3) . . . . ?
C62 O20' C63 O20 -55(11) . . . . ?
C62 O20' C63 C64 179(3) . . . . ?
C62 O20' C63 C64' 176(3) . . . . ?
C63 O20 C62 O20' -18(4) . . . . ?
C63 O20 C62 C61 -179(2) . . . . ?
C63 O20' C62 O20 146(7) . . . . ?
C63 O20' C62 C61 168(3) . . . . ?
C64 O19 C65 C66 -177(5) . . . . ?
C64 O19 C64' C63 -67(2) . . . . ?
C64 O19 C65' K4' 86(3) . . . . ?
C64 O19 C65' C66' -142(3) . . . . ?
C64 C63 C64' O19 52(5) . . . . ?
C65 O19 C64 C63 164(4) . . . . ?
C65 O19 C64' C63 -165(3) . . . . ?
C65 O19 C65' K4' 174(3) . . . . ?
C65 O19 C65' C66' -54(3) . . . . ?
C66 N5 C55 C56 171(3) . . . . ?
C66 N5 C67 C68 -85(5) . . . . ?
C67 N5 C55 C56 -69(5) . . . . ?
C67 N5 C66 C65 149(3) . . . . ?
C68 O22 C69 C70 179(4) . . . . ?
C69 O22 C68 C67 174(4) . . . . ?
C70 O21 C71 C72 -175(4) . . . . ?
C71 O21 C70 C69 176(4) . . . . ?
C64' O19 C64 C63 75(3) . . . . ?
C64' O19 C65 C66 -146(5) . . . . ?
C64' O19 C65' K4' 114(5) . . . . ?
C64' O19 C65' C66' -114(5) . . . . ?
C64' C63 C64 O19 -90(6) . . . . ?
C65' O19 C64 C63 -128(3) . . . . ?
C65' O19 C65 C66 55(4) . . . . ?
C65' O19 C64' C63 -113(5) . . . . ?
C66' N5' C55' C56' 174(3) . . . . ?
C66' N5' C67' C68' -80(4) . . . . ?
C67' N5' C55' C56' -67(4) . . . . ?
C67' N5' C66' C65' 155(3) . . . . ?
C68' O22' C69' C70' -177(3) . . . . ?
C69' O22' C68' C67' -175(3) . . . . ?
C70' O21' C71' C72 -178(3) . . . . ?
C71' O21' C70' C69' 168(4) . . . . ?
C72 N6 C60 C59 155(3) . . . . ?
C72 N6 C60' C59 175(3) . . . . ?
C72 N6 C61 C62 -65(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 878.1 156.9 ?
2 -0.163 0.509 0.367 78.2 25.6 ?
3 0.163 0.491 0.633 78.2 19.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.994
_oxdiff_exptl_absorpt_empirical_full_min 0.421
# start Validation Reply Form
_vrf_PLAT342_complex_1           
;
PROBLEM: Low Bond Precision on  C-C Bonds ......... 0.0242 Ang.
RESPONSE: The average s.u. of the C-C bonds should strongly be affected
 by the disorder of the cryptand molecules.
;
####################################################################### 
# 
# 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_ql
_database_code_depnum_ccdc_archive 'CCDC 2055164'
loop_
_audit_author_name
_audit_author_address
'Lei Qiao'
;Nankai University
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2021-01-06
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(Bi3 C6 Mo2 O6), 6(C18 H36 K N2 O6)'
_chemical_formula_sum            'C120 H216 Bi6 K6 Mo4 N12 O48'
_chemical_formula_weight         4467.28
_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'
N N 0.0311 0.0180 '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'
K K 0.3868 1.0657 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.46390(10)
_cell_length_b                   14.44110(10)
_cell_length_c                   27.5222(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.1840(10)
_cell_angle_gamma                90
_cell_volume                     7849.45(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23906
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0460
_cell_measurement_theta_min      4.3470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.535
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28815
_exptl_absorpt_correction_type   ?
_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_crystal_colour            'metallic grayish black'
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            33908
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.412
_diffrn_reflns_theta_min         4.371
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  39.00   0.50    0.50    --    0.00  82.00  30.00  138
  2  ω    -39.00  33.00   0.50    0.50    --    0.00 -82.00  90.00  144
  3  ω     95.00 177.00   0.50    0.98    --  101.60  82.00 150.00  164
  4  ω     15.00 124.00   0.50    0.98    --  101.60 -57.00-150.00  218
  5  ω     73.00 191.00   0.50    0.98    --  101.60  19.00  90.00  236
  6  ω     12.00 132.00   0.50    0.98    --  101.60 -77.00-150.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0009158000
_diffrn_orient_matrix_UB_12      -0.0218922000
_diffrn_orient_matrix_UB_13      -0.0549826000
_diffrn_orient_matrix_UB_21      -0.0763025000
_diffrn_orient_matrix_UB_22      -0.0213629000
_diffrn_orient_matrix_UB_23      -0.0118567000
_diffrn_orient_matrix_UB_31      -0.0161485000
_diffrn_orient_matrix_UB_32      0.1021751000
_diffrn_orient_matrix_UB_33      -0.0142220000
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14133
_reflns_number_total             15571
_reflns_odcompleteness_completeness 98.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-beta (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_refine_diff_density_max         1.290
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         15571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0453P)²+9.8002P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0860
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C32(H32a,H32b), C47(H47a,H47b), C29(H29a,H29b), C46(H46a,
 H46b), C19(H19a,H19b), C53(H53a,H53b), C20(H20a,H20b), C16(H16a,H16b),
 C36(H36a,H36b), C45(H45a,H45b), C11(H11a,H11b), C52(H52a,H52b), C21(H21a,H21b),
  C13(H13a,H13b), C50(H50a,H50b), C39(H39a,H39b), C35(H35a,H35b), C8(H8a,H8b),
 C49(H49a,H49b), C31(H31a,H31b), C15(H15a,H15b), C33(H33a,H33b), C5(H5a,H5b),
 C17(H17a,H17b), C51(H51a,H51b), C54(H54a,H54b), C38(H38a,H38b), C34(H34a,H34b),
  C48(H48a,H48b), C6(H6a,H6b), C10(H10a,H10b), C18(H18a,H18b), C22(H22a,H22b),
 C26(H26a,H26b), C25(H25a,H25b), C12(H12a,H12b), C4(H4a,H4b), C9(H9a,H9b),
 C37(H37a,H37b), C7(H7a,H7b), C28(H28a,H28b), C3(H3a,H3b), C14(H14a,H14b),
 C40(H40a,H40b), C24(H24a,H24b), C44(H44a,H44b), C27(H27a,H27b), C23(H23a,H23b),
  C2(H2a,H2b), C1(H1a,H1b), C42(H42a,H42b), C43(H43a,H43b), C41(H41a,H41b)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Bi3 Bi 0.27765(2) 0.49891(2) 0.40710(2) 0.01563(5) Uani 1 1 d . . . . .
Bi1 Bi 0.22359(2) 0.35453(2) 0.25818(2) 0.01795(5) Uani 1 1 d . . . . .
Bi2 Bi 0.20174(2) 0.53745(2) 0.30025(2) 0.01772(5) Uani 1 1 d . . . . .
Mo04 Mo 0.33704(2) 0.42889(3) 0.33304(2) 0.01392(8) Uani 1 1 d . . . . .
Mo05 Mo 0.19828(2) 0.34935(3) 0.35586(2) 0.01463(8) Uani 1 1 d . . . . .
K3 K 0.27181(5) 0.55125(7) 0.67711(4) 0.01598(18) Uani 1 1 d . . . . .
K1 K 0.52335(4) 0.84149(7) 0.40762(4) 0.01529(18) Uani 1 1 d . . . . .
K2 K 0.04377(4) 0.84351(7) 0.41586(4) 0.01753(19) Uani 1 1 d . . . . .
O16 O 0.29258(17) 0.5349(2) 0.58219(13) 0.0200(7) Uani 1 1 d . . . . .
O18 O 0.27979(17) 0.4971(3) 0.77583(14) 0.0256(8) Uani 1 1 d . . . . .
O13 O 0.27794(17) 0.7358(2) 0.68664(13) 0.0230(7) Uani 1 1 d . . . . .
O11 O 0.12031(15) 1.0084(2) 0.42536(13) 0.0196(7) Uani 1 1 d . . . . .
O21 O 0.47135(16) 0.5072(2) 0.40198(13) 0.0199(7) Uani 1 1 d . . . . .
O6 O 0.49710(16) 0.7296(2) 0.48301(13) 0.0194(7) Uani 1 1 d . . . . .
O12 O 0.18091(16) 0.8312(2) 0.46188(13) 0.0209(7) Uani 1 1 d . . . . .
O3 O 0.43425(16) 0.7682(2) 0.31504(12) 0.0190(7) Uani 1 1 d . . . . .
O7 O -0.07619(16) 0.9190(2) 0.42657(13) 0.0216(7) Uani 1 1 d . . . . .
O17 O 0.39226(17) 0.4987(2) 0.73553(13) 0.0204(7) Uani 1 1 d . . . . .
O4 O 0.57127(16) 0.7744(2) 0.33167(13) 0.0210(7) Uani 1 1 d . . . . .
O24 O 0.27043(18) 0.1643(2) 0.39418(14) 0.0236(7) Uani 1 1 d . . . . .
O8 O -0.00831(16) 0.7855(3) 0.49799(13) 0.0228(7) Uani 1 1 d . . . . .
O22 O 0.1392(2) 0.3556(3) 0.44968(16) 0.0335(9) Uani 1 1 d . . . . .
O15 O 0.22997(18) 0.3928(3) 0.62375(13) 0.0229(7) Uani 1 1 d . . . . .
O10 O 0.05716(18) 0.8548(3) 0.31824(14) 0.0267(8) Uani 1 1 d . . . . .
O2 O 0.43651(18) 0.9886(2) 0.41292(14) 0.0233(7) Uani 1 1 d . . . . .
O5 O 0.63060(16) 0.7410(2) 0.47082(12) 0.0205(7) Uani 1 1 d . . . . .
O9 O 0.03185(17) 0.6769(3) 0.36361(13) 0.0245(8) Uani 1 1 d . . . . .
O1 O 0.57517(18) 1.0243(2) 0.42896(13) 0.0234(7) Uani 1 1 d . . . . .
O20 O 0.38347(18) 0.5118(3) 0.24318(13) 0.0241(8) Uani 1 1 d . . . . .
N3 N -0.01269(19) 1.0069(3) 0.35365(16) 0.0196(8) Uani 1 1 d . . . . .
O19 O 0.4228(2) 0.2484(3) 0.34316(18) 0.0360(10) Uani 1 1 d . . . . .
C57 C 0.4187(2) 0.4807(3) 0.37707(18) 0.0162(9) Uani 1 1 d . . . . .
O23 O 0.06939(19) 0.2377(3) 0.30065(15) 0.0332(9) Uani 1 1 d . . . . .
C30 C -0.0081(3) 0.9939(4) 0.3019(2) 0.0248(11) Uani 1 1 d . . . . .
H30A H 0.0323 1.0247 0.2978 0.030 Uiso 1 1 calc R U . . .
H30B H -0.0470 1.0228 0.2790 0.030 Uiso 1 1 calc R U . . .
N5 N 0.3887(2) 0.6390(3) 0.65886(16) 0.0209(9) Uani 1 1 d . . . . .
N4 N 0.0982(2) 0.6718(3) 0.47329(16) 0.0228(9) Uani 1 1 d . . . . .
C58 C 0.1620(2) 0.3567(3) 0.41400(19) 0.0192(10) Uani 1 1 d . . . . .
C60 C 0.2430(2) 0.2353(3) 0.37970(18) 0.0190(9) Uani 1 1 d . . . . .
C32 C 0.0997(2) 1.0796(4) 0.38807(19) 0.0209(10) Uani 1 1 d . . . . .
H32A H 0.1128 1.0629 0.3578 0.025 Uiso 1 1 calc R U . . .
H32B H 0.1217 1.1375 0.4007 0.025 Uiso 1 1 calc R U . . .
N1 N 0.66504(19) 0.8772(3) 0.40320(15) 0.0196(8) Uani 1 1 d . . . . .
C47 C 0.3576(3) 0.5586(4) 0.5758(2) 0.0276(12) Uani 1 1 d . . . . .
H47A H 0.3544 0.5681 0.5404 0.033 Uiso 1 1 calc R U . . .
H47B H 0.3892 0.5084 0.5879 0.033 Uiso 1 1 calc R U . . .
O14 O 0.14674(19) 0.6565(3) 0.65462(17) 0.0336(9) Uani 1 1 d . . . . .
N2 N 0.38046(18) 0.8017(3) 0.40435(15) 0.0183(8) Uani 1 1 d . . . . .
C29 C -0.0056(3) 0.8923(4) 0.2881(2) 0.0265(11) Uani 1 1 d . . . . .
H29A H -0.0436 0.8593 0.2947 0.032 Uiso 1 1 calc R U . . .
H29B H -0.0078 0.8861 0.2526 0.032 Uiso 1 1 calc R U . . .
N6 N 0.1512(2) 0.4644(3) 0.69596(16) 0.0220(9) Uani 1 1 d . . . . .
C46 C 0.2665(2) 0.4526(4) 0.55491(18) 0.0211(10) Uani 1 1 d . . . . .
H46A H 0.3013 0.4053 0.5608 0.025 Uiso 1 1 calc R U . . .
H46B H 0.2527 0.4658 0.5191 0.025 Uiso 1 1 calc R U . . .
C19 C -0.0846(2) 1.0121(4) 0.3533(2) 0.0242(11) Uani 1 1 d . . . . .
H19A H -0.1086 0.9622 0.3325 0.029 Uiso 1 1 calc R U . . .
H19B H -0.1030 1.0700 0.3377 0.029 Uiso 1 1 calc R U . . .
C55 C 0.3890(2) 0.3158(4) 0.3384(2) 0.0227(10) Uani 1 1 d . . . . .
C59 C 0.1174(2) 0.2807(4) 0.3193(2) 0.0242(11) Uani 1 1 d . . . . .
C53 C 0.2161(3) 0.4743(4) 0.7858(2) 0.0285(12) Uani 1 1 d . . . . .
H53A H 0.1933 0.5313 0.7903 0.034 Uiso 1 1 calc R U . . .
H53B H 0.2249 0.4400 0.8172 0.034 Uiso 1 1 calc R U . . .
C56 C 0.3660(2) 0.4759(3) 0.27616(18) 0.0170(9) Uani 1 1 d . . . . .
C20 C -0.0982(2) 1.0061(4) 0.4044(2) 0.0242(11) Uani 1 1 d . . . . .
H20A H -0.0744 1.0555 0.4257 0.029 Uiso 1 1 calc R U . . .
H20B H -0.1463 1.0135 0.4010 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5485(3) 0.6622(4) 0.5034(2) 0.0229(10) Uani 1 1 d . . . . .
H16A H 0.5474 0.6134 0.4790 0.027 Uiso 1 1 calc R U . . .
H16B H 0.5404 0.6347 0.5334 0.027 Uiso 1 1 calc R U . . .
C36 C 0.1725(2) 0.6735(4) 0.4869(2) 0.0268(11) Uani 1 1 d . . . . .
H36A H 0.1879 0.6532 0.4582 0.032 Uiso 1 1 calc R U . . .
H36B H 0.1895 0.6301 0.5141 0.032 Uiso 1 1 calc R U . . .
C45 C 0.2071(2) 0.4186(4) 0.5719(2) 0.0228(10) Uani 1 1 d . . . . .
H45A H 0.1732 0.4670 0.5678 0.027 Uiso 1 1 calc R U . . .
H45B H 0.1868 0.3657 0.5518 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6353(2) 0.7892(4) 0.3221(2) 0.0252(11) Uani 1 1 d . . . . .
H11A H 0.6301 0.7967 0.2863 0.030 Uiso 1 1 calc R U . . .
H11B H 0.6647 0.7366 0.3338 0.030 Uiso 1 1 calc R U . . .
C52 C 0.3271(3) 0.4227(4) 0.7844(2) 0.0278(11) Uani 1 1 d . . . . .
H52A H 0.3134 0.3764 0.7582 0.033 Uiso 1 1 calc R U . . .
H52B H 0.3294 0.3937 0.8166 0.033 Uiso 1 1 calc R U . . .
C21 C -0.0871(2) 0.9108(4) 0.47510(18) 0.0221(10) Uani 1 1 d . . . . .
H21A H -0.1326 0.9308 0.4742 0.026 Uiso 1 1 calc R U . . .
H21B H -0.0554 0.9501 0.4986 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7106(2) 0.8066(4) 0.43193(19) 0.0246(11) Uani 1 1 d . . . . .
H13A H 0.7568 0.8287 0.4384 0.030 Uiso 1 1 calc R U . . .
H13B H 0.7068 0.7510 0.4117 0.030 Uiso 1 1 calc R U . . .
C50 C 0.4518(2) 0.5518(4) 0.7361(2) 0.0247(11) Uani 1 1 d . . . . .
H50A H 0.4919 0.5143 0.7492 0.030 Uiso 1 1 calc R U . . .
H50B H 0.4543 0.6053 0.7578 0.030 Uiso 1 1 calc R U . . .
C39 C 0.2172(3) 0.7878(4) 0.6802(2) 0.0296(12) Uani 1 1 d . . . . .
H39A H 0.2019 0.8096 0.6458 0.036 Uiso 1 1 calc R U . . .
H39B H 0.2253 0.8411 0.7024 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2013(2) 0.7680(4) 0.5029(2) 0.0251(11) Uani 1 1 d . . . . .
H35A H 0.1854 0.7896 0.5311 0.030 Uiso 1 1 calc R U . . .
H35B H 0.2504 0.7645 0.5135 0.030 Uiso 1 1 calc R U . . .
C8 C 0.3646(2) 0.7563(4) 0.31410(19) 0.0221(10) Uani 1 1 d . . . . .
H8A H 0.3458 0.7070 0.2907 0.027 Uiso 1 1 calc R U . . .
H8B H 0.3403 0.8127 0.3015 0.027 Uiso 1 1 calc R U . . .
C49 C 0.4487(2) 0.5827(4) 0.6832(2) 0.0248(11) Uani 1 1 d . . . . .
H49A H 0.4891 0.6184 0.6839 0.030 Uiso 1 1 calc R U . . .
H49B H 0.4493 0.5282 0.6627 0.030 Uiso 1 1 calc R U . . .
C31 C 0.0238(2) 1.0908(4) 0.37615(19) 0.0210(10) Uani 1 1 d . . . . .
H31A H 0.0112 1.1056 0.4069 0.025 Uiso 1 1 calc R U . . .
H31B H 0.0102 1.1422 0.3530 0.025 Uiso 1 1 calc R U . . .
C15 C 0.6159(2) 0.7083(4) 0.51599(18) 0.0225(10) Uani 1 1 d . . . . .
H15A H 0.6160 0.7599 0.5386 0.027 Uiso 1 1 calc R U . . .
H15B H 0.6505 0.6647 0.5329 0.027 Uiso 1 1 calc R U . . .
C33 C 0.1896(2) 0.9850(4) 0.4311(2) 0.0263(11) Uani 1 1 d . . . . .
H33A H 0.2171 1.0406 0.4375 0.032 Uiso 1 1 calc R U . . .
H33B H 0.1949 0.9566 0.4005 0.032 Uiso 1 1 calc R U . . .
C5 C 0.3743(2) 0.9701(4) 0.4254(2) 0.0250(11) Uani 1 1 d . . . . .
H5A H 0.3447 1.0236 0.4177 0.030 Uiso 1 1 calc R U . . .
H5B H 0.3829 0.9569 0.4611 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4317(2) 0.6901(4) 0.47391(18) 0.0200(10) Uani 1 1 d . . . . .
H17A H 0.4253 0.6648 0.5050 0.024 Uiso 1 1 calc R U . . .
H17B H 0.4273 0.6400 0.4498 0.024 Uiso 1 1 calc R U . . .
C51 C 0.3951(3) 0.4618(4) 0.7841(2) 0.0267(11) Uani 1 1 d . . . . .
H51A H 0.4075 0.5103 0.8092 0.032 Uiso 1 1 calc R U . . .
H51B H 0.4291 0.4136 0.7924 0.032 Uiso 1 1 calc R U . . .
C54 C 0.1701(3) 0.4187(4) 0.7455(2) 0.0282(12) Uani 1 1 d . . . . .
H54A H 0.1920 0.3603 0.7423 0.034 Uiso 1 1 calc R U . . .
H54B H 0.1292 0.4051 0.7556 0.034 Uiso 1 1 calc R U . . .
C38 C 0.3282(3) 0.7857(4) 0.66978(19) 0.0224(10) Uani 1 1 d . . . . .
H38A H 0.3357 0.8457 0.6862 0.027 Uiso 1 1 calc R U . . .
H38B H 0.3128 0.7957 0.6337 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2125(2) 0.9188(4) 0.4745(2) 0.0233(10) Uani 1 1 d . . . . .
H34A H 0.2612 0.9116 0.4825 0.028 Uiso 1 1 calc R U . . .
H34B H 0.2009 0.9434 0.5039 0.028 Uiso 1 1 calc R U . . .
C48 C 0.3824(3) 0.6454(4) 0.6047(2) 0.0293(12) Uani 1 1 d . . . . .
H48A H 0.4263 0.6612 0.5998 0.035 Uiso 1 1 calc R U . . .
H48B H 0.3515 0.6955 0.5909 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3410(2) 0.8871(4) 0.3948(2) 0.0242(11) Uani 1 1 d . . . . .
H6A H 0.2976 0.8762 0.4018 0.029 Uiso 1 1 calc R U . . .
H6B H 0.3323 0.9022 0.3593 0.029 Uiso 1 1 calc R U . . .
C10 C 0.5345(3) 0.7024(4) 0.3023(2) 0.0243(11) Uani 1 1 d . . . . .
H10A H 0.5620 0.6469 0.3061 0.029 Uiso 1 1 calc R U . . .
H10B H 0.5221 0.7200 0.2671 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3781(2) 0.7633(4) 0.45348(18) 0.0201(10) Uani 1 1 d . . . . .
H18A H 0.3337 0.7362 0.4502 0.024 Uiso 1 1 calc R U . . .
H18B H 0.3836 0.8134 0.4777 0.024 Uiso 1 1 calc R U . . .
C22 C -0.0775(2) 0.8122(4) 0.49235(19) 0.0209(10) Uani 1 1 d . . . . .
H22A H -0.0888 0.8056 0.5243 0.025 Uiso 1 1 calc R U . . .
H22B H -0.1073 0.7723 0.4679 0.025 Uiso 1 1 calc R U . . .
C26 C 0.0779(3) 0.6065(4) 0.3866(2) 0.0328(13) Uani 1 1 d . . . . .
H26A H 0.1236 0.6242 0.3867 0.039 Uiso 1 1 calc R U . . .
H26B H 0.0669 0.5493 0.3678 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0735(3) 0.5920(4) 0.4397(2) 0.0311(12) Uani 1 1 d . . . . .
H25A H 0.0268 0.5798 0.4393 0.037 Uiso 1 1 calc R U . . .
H25B H 0.0999 0.5377 0.4534 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6657(3) 0.8760(4) 0.3500(2) 0.0273(11) Uani 1 1 d . . . . .
H12A H 0.7121 0.8820 0.3480 0.033 Uiso 1 1 calc R U . . .
H12B H 0.6407 0.9293 0.3334 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4656(3) 1.0741(4) 0.4344(2) 0.0272(11) Uani 1 1 d . . . . .
H4A H 0.4798 1.0690 0.4708 0.033 Uiso 1 1 calc R U . . .
H4B H 0.4323 1.1234 0.4256 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4719(2) 0.6843(3) 0.3197(2) 0.0222(10) Uani 1 1 d . . . . .
H9A H 0.4449 0.6362 0.2992 0.027 Uiso 1 1 calc R U . . .
H9B H 0.4843 0.6638 0.3545 0.027 Uiso 1 1 calc R U . . .
C37 C 0.3935(3) 0.7315(4) 0.68207(19) 0.0229(10) Uani 1 1 d . . . . .
H37A H 0.4274 0.7670 0.6712 0.027 Uiso 1 1 calc R U . . .
H37B H 0.4091 0.7245 0.7183 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3526(2) 0.7335(4) 0.36461(18) 0.0219(10) Uani 1 1 d . . . . .
H7A H 0.3042 0.7285 0.3606 0.026 Uiso 1 1 calc R U . . .
H7B H 0.3725 0.6736 0.3754 0.026 Uiso 1 1 calc R U . . .
C28 C 0.0736(3) 0.7657(4) 0.3019(2) 0.0349(13) Uani 1 1 d . . . . .
H28A H 0.1200 0.7509 0.3194 0.042 Uiso 1 1 calc R U . . .
H28B H 0.0706 0.7685 0.2662 0.042 Uiso 1 1 calc R U . . .
C3 C 0.5248(3) 1.0959(4) 0.4147(2) 0.0266(11) Uani 1 1 d . . . . .
H3A H 0.5104 1.1009 0.3784 0.032 Uiso 1 1 calc R U . . .
H3B H 0.5440 1.1548 0.4282 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6962(2) 0.7823(4) 0.48170(19) 0.0240(11) Uani 1 1 d . . . . .
H14A H 0.7300 0.7394 0.5003 0.029 Uiso 1 1 calc R U . . .
H14B H 0.6974 0.8376 0.5019 0.029 Uiso 1 1 calc R U . . .
C40 C 0.1647(3) 0.7271(4) 0.6923(2) 0.0318(13) Uani 1 1 d . . . . .
H40A H 0.1822 0.6992 0.7252 0.038 Uiso 1 1 calc R U . . .
H40B H 0.1251 0.7635 0.6929 0.038 Uiso 1 1 calc R U . . .
C24 C 0.0745(3) 0.6653(4) 0.5194(2) 0.0307(12) Uani 1 1 d . . . . .
H24A H 0.1022 0.7055 0.5449 0.037 Uiso 1 1 calc R U . . .
H24B H 0.0810 0.6023 0.5320 0.037 Uiso 1 1 calc R U . . .
C44 C 0.1830(3) 0.3404(4) 0.6429(2) 0.0333(13) Uani 1 1 d . . . . .
H44A H 0.2078 0.3080 0.6730 0.040 Uiso 1 1 calc R U . . .
H44B H 0.1624 0.2939 0.6182 0.040 Uiso 1 1 calc R U . . .
C27 C 0.0280(3) 0.6889(4) 0.3111(2) 0.0301(12) Uani 1 1 d . . . . .
H27A H -0.0184 0.7029 0.2932 0.036 Uiso 1 1 calc R U . . .
H27B H 0.0406 0.6314 0.2978 0.036 Uiso 1 1 calc R U . . .
C23 C 0.0013(3) 0.6913(4) 0.5121(2) 0.0329(13) Uani 1 1 d . . . . .
H23A H -0.0271 0.6527 0.4861 0.040 Uiso 1 1 calc R U . . .
H23B H -0.0117 0.6811 0.5431 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6309(3) 1.0431(4) 0.4088(2) 0.0268(11) Uani 1 1 d . . . . .
H2A H 0.6500 1.1030 0.4204 0.032 Uiso 1 1 calc R U . . .
H2B H 0.6156 1.0448 0.3723 0.032 Uiso 1 1 calc R U . . .
C1 C 0.6842(2) 0.9689(4) 0.4251(2) 0.0263(11) Uani 1 1 d . . . . .
H1A H 0.7249 0.9887 0.4161 0.032 Uiso 1 1 calc R U . . .
H1B H 0.6953 0.9636 0.4614 0.032 Uiso 1 1 calc R U . . .
C42 C 0.0973(3) 0.5326(5) 0.6948(2) 0.0346(13) Uani 1 1 d . . . . .
H42A H 0.1072 0.5636 0.7271 0.042 Uiso 1 1 calc R U . . .
H42B H 0.0550 0.4994 0.6907 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1282(3) 0.3955(5) 0.6554(2) 0.0364(14) Uani 1 1 d . . . . .
H43A H 0.1032 0.4275 0.6253 0.044 Uiso 1 1 calc R U . . .
H43B H 0.0971 0.3532 0.6653 0.044 Uiso 1 1 calc R U . . .
C41 C 0.0873(3) 0.6044(5) 0.6546(3) 0.0417(15) Uani 1 1 d . . . . .
H41A H 0.0713 0.5744 0.6221 0.050 Uiso 1 1 calc R U . . .
H41B H 0.0523 0.6469 0.6584 0.050 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
Bi3 Bi2 2.9964(2) . ?
Bi3 Mo04 2.8201(4) . ?
Bi3 Mo05 2.8447(4) . ?
Bi1 Bi2 2.9646(3) . ?
Bi1 Mo04 2.8777(4) . ?
Bi1 Mo05 2.8689(4) . ?
Bi2 Mo04 3.1031(4) . ?
Bi2 Mo05 3.1278(4) . ?
Mo04 C57 1.939(5) . ?
Mo04 C55 1.933(5) . ?
Mo04 C56 1.936(5) . ?
Mo05 C58 1.936(5) . ?
Mo05 C60 1.915(5) . ?
Mo05 C59 1.966(5) . ?
K3 O16 2.765(3) . ?
K3 O18 2.790(4) . ?
K3 O13 2.677(4) . ?
K3 O17 2.676(3) . ?
K3 O15 2.732(4) . ?
K3 N5 2.865(4) . ?
K3 O14 2.901(4) . ?
K3 N6 2.933(4) . ?
K1 O6 2.791(3) . ?
K1 O3 2.916(3) . ?
K1 O4 2.710(3) . ?
K1 O2 2.798(4) . ?
K1 O5 2.820(3) . ?
K1 O1 2.848(4) . ?
K1 N1 2.979(4) . ?
K1 N2 2.958(4) . ?
K2 O11 2.824(4) . ?
K2 O12 2.766(3) . ?
K2 O7 2.772(3) . ?
K2 O8 2.865(3) . ?
K2 O10 2.776(4) . ?
K2 O9 2.781(4) . ?
K2 N3 2.966(4) . ?
K2 N4 2.995(4) . ?
O16 C47 1.429(6) . ?
O16 C46 1.432(6) . ?
O18 C53 1.438(6) . ?
O18 C52 1.424(6) . ?
O13 C39 1.422(6) . ?
O13 C38 1.431(6) . ?
O11 C32 1.436(6) . ?
O11 C33 1.425(5) . ?
O21 C57 1.179(6) . ?
O6 C16 1.435(6) . ?
O6 C17 1.415(5) . ?
O12 C35 1.426(6) . ?
O12 C34 1.420(6) . ?
O3 C8 1.429(6) . ?
O3 C9 1.423(6) . ?
O7 C20 1.419(6) . ?
O7 C21 1.415(6) . ?
O17 C50 1.436(6) . ?
O17 C51 1.426(6) . ?
O4 C11 1.419(6) . ?
O4 C10 1.407(6) . ?
O24 C60 1.186(6) . ?
O8 C22 1.436(5) . ?
O8 C23 1.414(7) . ?
O22 C58 1.192(6) . ?
O15 C45 1.430(6) . ?
O15 C44 1.429(6) . ?
O10 C29 1.440(6) . ?
O10 C28 1.431(7) . ?
O2 C5 1.428(6) . ?
O2 C4 1.430(6) . ?
O5 C15 1.433(6) . ?
O5 C14 1.427(6) . ?
O9 C26 1.418(7) . ?
O9 C27 1.436(6) . ?
O1 C3 1.441(6) . ?
O1 C2 1.419(6) . ?
O20 C56 1.179(6) . ?
N3 C30 1.464(7) . ?
N3 C19 1.471(6) . ?
N3 C31 1.472(6) . ?
O19 C55 1.181(6) . ?
O23 C59 1.162(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.521(8) . ?
N5 C49 1.480(7) . ?
N5 C48 1.465(7) . ?
N5 C37 1.473(6) . ?
N4 C36 1.468(6) . ?
N4 C25 1.480(7) . ?
N4 C24 1.476(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C31 1.509(6) . ?
N1 C13 1.465(6) . ?
N1 C12 1.467(7) . ?
N1 C1 1.466(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.501(7) . ?
O14 C40 1.432(8) . ?
O14 C41 1.429(7) . ?
N2 C6 1.460(6) . ?
N2 C18 1.474(6) . ?
N2 C7 1.471(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
N6 C54 1.472(7) . ?
N6 C42 1.473(7) . ?
N6 C43 1.477(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C45 1.495(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.505(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.488(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.488(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C35 1.505(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.516(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.502(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.497(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(7) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.509(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.490(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.510(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.504(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.522(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.508(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.502(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.501(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.483(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C27 1.512(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.506(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.488(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.512(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.492(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?

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
Mo04 Bi3 Bi2 64.400(8) . . ?
Mo04 Bi3 Mo05 70.584(11) . . ?
Mo05 Bi3 Bi2 64.693(9) . . ?
Mo04 Bi1 Bi2 64.144(9) . . ?
Mo05 Bi1 Bi2 64.823(9) . . ?
Mo05 Bi1 Mo04 69.434(10) . . ?
Bi3 Bi2 Mo04 55.044(8) . . ?
Bi3 Bi2 Mo05 55.305(8) . . ?
Bi1 Bi2 Bi3 97.202(7) . . ?
Bi1 Bi2 Mo04 56.568(8) . . ?
Bi1 Bi2 Mo05 56.108(8) . . ?
Mo04 Bi2 Mo05 63.370(10) . . ?
Bi3 Mo04 Bi1 103.396(11) . . ?
Bi3 Mo04 Bi2 60.555(8) . . ?
Bi1 Mo04 Bi2 59.288(8) . . ?
C57 Mo04 Bi3 82.75(13) . . ?
C57 Mo04 Bi1 173.20(14) . . ?
C57 Mo04 Bi2 122.94(14) . . ?
C55 Mo04 Bi3 125.47(16) . . ?
C55 Mo04 Bi1 93.68(15) . . ?
C55 Mo04 Bi2 151.67(14) . . ?
C55 Mo04 C57 84.9(2) . . ?
C55 Mo04 C56 94.5(2) . . ?
C56 Mo04 Bi3 137.73(14) . . ?
C56 Mo04 Bi1 84.99(13) . . ?
C56 Mo04 Bi2 91.54(13) . . ?
C56 Mo04 C57 88.48(19) . . ?
Bi3 Mo05 Bi1 103.001(12) . . ?
Bi3 Mo05 Bi2 60.002(8) . . ?
Bi1 Mo05 Bi2 59.069(8) . . ?
C58 Mo05 Bi3 80.89(14) . . ?
C58 Mo05 Bi1 167.38(15) . . ?
C58 Mo05 Bi2 114.83(14) . . ?
C58 Mo05 C59 89.8(2) . . ?
C60 Mo05 Bi3 108.90(14) . . ?
C60 Mo05 Bi1 98.99(14) . . ?
C60 Mo05 Bi2 147.65(14) . . ?
C60 Mo05 C58 90.9(2) . . ?
C60 Mo05 C59 90.3(2) . . ?
C59 Mo05 Bi3 158.69(15) . . ?
C59 Mo05 Bi1 82.43(16) . . ?
C59 Mo05 Bi2 108.14(14) . . ?
O16 K3 O18 155.75(11) . . ?
O16 K3 N5 61.97(11) . . ?
O16 K3 O14 100.87(12) . . ?
O16 K3 N6 118.38(11) . . ?
O18 K3 N5 117.13(12) . . ?
O18 K3 O14 100.25(12) . . ?
O18 K3 N6 62.96(11) . . ?
O13 K3 O16 99.37(11) . . ?
O13 K3 O18 101.20(11) . . ?
O13 K3 O15 152.39(12) . . ?
O13 K3 N5 63.70(11) . . ?
O13 K3 O14 61.01(11) . . ?
O13 K3 N6 115.36(12) . . ?
O17 K3 O16 101.42(11) . . ?
O17 K3 O18 61.69(10) . . ?
O17 K3 O13 102.20(11) . . ?
O17 K3 O15 101.24(11) . . ?
O17 K3 N5 63.33(12) . . ?
O17 K3 O14 154.06(12) . . ?
O17 K3 N6 117.23(12) . . ?
O15 K3 O16 61.62(10) . . ?
O15 K3 O18 102.64(11) . . ?
O15 K3 N5 115.76(11) . . ?
O15 K3 O14 100.92(12) . . ?
O15 K3 N6 65.00(11) . . ?
N5 K3 O14 117.46(12) . . ?
N5 K3 N6 179.06(13) . . ?
O14 K3 N6 61.69(12) . . ?
O6 K1 O3 103.96(10) . . ?
O6 K1 O2 98.77(11) . . ?
O6 K1 O5 60.89(10) . . ?
O6 K1 O1 121.15(11) . . ?
O6 K1 N1 120.63(11) . . ?
O6 K1 N2 61.90(10) . . ?
O3 K1 N1 114.82(11) . . ?
O3 K1 N2 61.06(10) . . ?
O4 K1 O6 123.04(11) . . ?
O4 K1 O3 57.72(10) . . ?
O4 K1 O2 132.44(11) . . ?
O4 K1 O5 84.91(10) . . ?
O4 K1 O1 107.46(11) . . ?
O4 K1 N1 58.51(11) . . ?
O4 K1 N2 117.50(11) . . ?
O2 K1 O3 93.49(10) . . ?
O2 K1 O5 139.57(11) . . ?
O2 K1 O1 59.52(10) . . ?
O2 K1 N1 120.61(12) . . ?
O2 K1 N2 60.83(11) . . ?
O5 K1 O3 124.02(10) . . ?
O5 K1 O1 99.35(11) . . ?
O5 K1 N1 60.36(11) . . ?
O5 K1 N2 121.49(11) . . ?
O1 K1 O3 129.09(10) . . ?
O1 K1 N1 62.24(11) . . ?
O1 K1 N2 119.86(12) . . ?
N2 K1 N1 175.88(12) . . ?
O11 K2 O8 119.04(11) . . ?
O11 K2 N3 60.37(10) . . ?
O11 K2 N4 121.93(11) . . ?
O12 K2 O11 62.61(10) . . ?
O12 K2 O7 142.87(11) . . ?
O12 K2 O8 99.35(10) . . ?
O12 K2 O10 95.82(11) . . ?
O12 K2 O9 97.03(11) . . ?
O12 K2 N3 120.70(11) . . ?
O12 K2 N4 60.85(11) . . ?
O7 K2 O11 98.26(10) . . ?
O7 K2 O8 60.55(10) . . ?
O7 K2 O10 113.24(11) . . ?
O7 K2 O9 115.81(11) . . ?
O7 K2 N3 61.73(11) . . ?
O7 K2 N4 119.14(11) . . ?
O8 K2 N3 121.26(11) . . ?
O8 K2 N4 60.34(11) . . ?
O10 K2 O11 81.21(11) . . ?
O10 K2 O8 158.77(11) . . ?
O10 K2 O9 64.39(11) . . ?
O10 K2 N3 61.11(12) . . ?
O10 K2 N4 116.24(12) . . ?
O9 K2 O11 138.48(11) . . ?
O9 K2 O8 98.90(11) . . ?
O9 K2 N3 114.93(12) . . ?
O9 K2 N4 61.73(11) . . ?
N3 K2 N4 176.67(12) . . ?
C47 O16 K3 118.4(3) . . ?
C47 O16 C46 111.4(4) . . ?
C46 O16 K3 116.0(3) . . ?
C53 O18 K3 115.2(3) . . ?
C52 O18 K3 103.7(3) . . ?
C52 O18 C53 114.0(4) . . ?
C39 O13 K3 119.7(3) . . ?
C39 O13 C38 111.9(4) . . ?
C38 O13 K3 119.3(3) . . ?
C32 O11 K2 119.0(3) . . ?
C33 O11 K2 108.8(3) . . ?
C33 O11 C32 110.3(4) . . ?
C16 O6 K1 114.8(3) . . ?
C17 O6 K1 117.3(3) . . ?
C17 O6 C16 111.0(4) . . ?
C35 O12 K2 117.1(3) . . ?
C34 O12 K2 113.4(3) . . ?
C34 O12 C35 110.9(4) . . ?
C8 O3 K1 116.9(3) . . ?
C9 O3 K1 91.7(3) . . ?
C9 O3 C8 114.4(4) . . ?
C20 O7 K2 119.5(3) . . ?
C21 O7 K2 115.4(3) . . ?
C21 O7 C20 111.8(4) . . ?
C50 O17 K3 120.0(3) . . ?
C51 O17 K3 118.3(3) . . ?
C51 O17 C50 111.3(4) . . ?
C11 O4 K1 128.9(3) . . ?
C10 O4 K1 117.3(3) . . ?
C10 O4 C11 112.7(4) . . ?
C22 O8 K2 113.3(3) . . ?
C23 O8 K2 116.4(3) . . ?
C23 O8 C22 110.5(4) . . ?
C45 O15 K3 107.0(3) . . ?
C44 O15 K3 113.1(3) . . ?
C44 O15 C45 115.5(4) . . ?
C29 O10 K2 106.3(3) . . ?
C28 O10 K2 109.9(3) . . ?
C28 O10 C29 113.8(4) . . ?
C5 O2 K1 119.3(3) . . ?
C5 O2 C4 111.3(4) . . ?
C4 O2 K1 118.4(3) . . ?
C15 O5 K1 113.5(3) . . ?
C14 O5 K1 116.8(3) . . ?
C14 O5 C15 110.8(4) . . ?
C26 O9 K2 115.6(3) . . ?
C26 O9 C27 113.1(4) . . ?
C27 O9 K2 112.9(3) . . ?
C3 O1 K1 114.1(3) . . ?
C2 O1 K1 113.0(3) . . ?
C2 O1 C3 110.4(4) . . ?
C30 N3 K2 110.2(3) . . ?
C30 N3 C19 108.6(4) . . ?
C30 N3 C31 111.1(4) . . ?
C19 N3 K2 106.4(3) . . ?
C19 N3 C31 110.9(4) . . ?
C31 N3 K2 109.5(3) . . ?
O21 C57 Mo04 174.4(4) . . ?
N3 C30 H30A 109.1 . . ?
N3 C30 H30B 109.1 . . ?
N3 C30 C29 112.5(4) . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C49 N5 K3 108.0(3) . . ?
C48 N5 K3 110.6(3) . . ?
C48 N5 C49 109.6(4) . . ?
C48 N5 C37 111.2(4) . . ?
C37 N5 K3 106.8(3) . . ?
C37 N5 C49 110.4(4) . . ?
C36 N4 K2 109.7(3) . . ?
C36 N4 C25 109.5(4) . . ?
C36 N4 C24 109.5(4) . . ?
C25 N4 K2 107.2(3) . . ?
C24 N4 K2 110.2(3) . . ?
C24 N4 C25 110.7(5) . . ?
O22 C58 Mo05 176.1(4) . . ?
O24 C60 Mo05 179.6(5) . . ?
O11 C32 H32A 109.9 . . ?
O11 C32 H32B 109.9 . . ?
O11 C32 C31 109.0(4) . . ?
H32A C32 H32B 108.3 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
C13 N1 K1 110.2(3) . . ?
C13 N1 C12 111.1(4) . . ?
C13 N1 C1 110.1(4) . . ?
C12 N1 K1 107.6(3) . . ?
C1 N1 K1 107.4(3) . . ?
C1 N1 C12 110.4(4) . . ?
O16 C47 H47A 109.8 . . ?
O16 C47 H47B 109.8 . . ?
O16 C47 C48 109.3(4) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
C40 O14 K3 100.0(3) . . ?
C41 O14 K3 115.3(3) . . ?
C41 O14 C40 115.6(5) . . ?
C6 N2 K1 109.7(3) . . ?
C6 N2 C18 109.5(4) . . ?
C6 N2 C7 110.0(4) . . ?
C18 N2 K1 108.4(3) . . ?
C7 N2 K1 109.9(3) . . ?
C7 N2 C18 109.3(4) . . ?
O10 C29 C30 107.6(4) . . ?
O10 C29 H29A 110.2 . . ?
O10 C29 H29B 110.2 . . ?
C30 C29 H29A 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C54 N6 K3 109.1(3) . . ?
C54 N6 C42 109.5(4) . . ?
C54 N6 C43 110.6(5) . . ?
C42 N6 K3 111.8(3) . . ?
C42 N6 C43 110.1(5) . . ?
C43 N6 K3 105.8(3) . . ?
O16 C46 H46A 109.8 . . ?
O16 C46 H46B 109.8 . . ?
O16 C46 C45 109.3(4) . . ?
H46A C46 H46B 108.3 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
N3 C19 H19A 108.6 . . ?
N3 C19 H19B 108.6 . . ?
N3 C19 C20 114.9(4) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
O19 C55 Mo04 177.3(5) . . ?
O23 C59 Mo05 175.6(5) . . ?
O18 C53 H53A 108.7 . . ?
O18 C53 H53B 108.7 . . ?
O18 C53 C54 114.1(4) . . ?
H53A C53 H53B 107.6 . . ?
C54 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
O20 C56 Mo04 174.4(4) . . ?
O7 C20 C19 109.7(4) . . ?
O7 C20 H20A 109.7 . . ?
O7 C20 H20B 109.7 . . ?
C19 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O6 C16 H16A 109.8 . . ?
O6 C16 H16B 109.8 . . ?
O6 C16 C15 109.2(4) . . ?
H16A C16 H16B 108.3 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
N4 C36 H36A 109.0 . . ?
N4 C36 H36B 109.0 . . ?
N4 C36 C35 113.1(4) . . ?
H36A C36 H36B 107.8 . . ?
C35 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
O15 C45 C46 108.5(4) . . ?
O15 C45 H45A 110.0 . . ?
O15 C45 H45B 110.0 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.4 . . ?
O4 C11 H11A 110.1 . . ?
O4 C11 H11B 110.1 . . ?
O4 C11 C12 107.9(4) . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
O18 C52 H52A 110.1 . . ?
O18 C52 H52B 110.1 . . ?
O18 C52 C51 107.8(4) . . ?
H52A C52 H52B 108.5 . . ?
C51 C52 H52A 110.1 . . ?
C51 C52 H52B 110.1 . . ?
O7 C21 H21A 109.7 . . ?
O7 C21 H21B 109.7 . . ?
O7 C21 C22 109.9(4) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
N1 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
N1 C13 C14 113.7(4) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
O17 C50 H50A 109.9 . . ?
O17 C50 H50B 109.9 . . ?
O17 C50 C49 109.0(4) . . ?
H50A C50 H50B 108.3 . . ?
C49 C50 H50A 109.9 . . ?
C49 C50 H50B 109.9 . . ?
O13 C39 H39A 110.0 . . ?
O13 C39 H39B 110.0 . . ?
O13 C39 C40 108.7(4) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
O12 C35 C36 109.7(4) . . ?
O12 C35 H35A 109.7 . . ?
O12 C35 H35B 109.7 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
O3 C8 H8A 108.7 . . ?
O3 C8 H8B 108.7 . . ?
O3 C8 C7 114.3(4) . . ?
H8A C8 H8B 107.6 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
N5 C49 C50 114.8(4) . . ?
N5 C49 H49A 108.6 . . ?
N5 C49 H49B 108.6 . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.5 . . ?
N3 C31 C32 112.5(4) . . ?
N3 C31 H31A 109.1 . . ?
N3 C31 H31B 109.1 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
O5 C15 C16 109.7(4) . . ?
O5 C15 H15A 109.7 . . ?
O5 C15 H15B 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O11 C33 H33A 109.8 . . ?
O11 C33 H33B 109.8 . . ?
O11 C33 C34 109.4(4) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
O2 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
O2 C5 C6 108.2(4) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
O6 C17 H17A 109.6 . . ?
O6 C17 H17B 109.6 . . ?
O6 C17 C18 110.1(4) . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
O17 C51 C52 109.6(4) . . ?
O17 C51 H51A 109.8 . . ?
O17 C51 H51B 109.8 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
N6 C54 C53 114.2(5) . . ?
N6 C54 H54A 108.7 . . ?
N6 C54 H54B 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
O13 C38 H38A 109.8 . . ?
O13 C38 H38B 109.8 . . ?
O13 C38 C37 109.6(4) . . ?
H38A C38 H38B 108.2 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
O12 C34 C33 110.2(4) . . ?
O12 C34 H34A 109.6 . . ?
O12 C34 H34B 109.6 . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
N5 C48 C47 114.5(5) . . ?
N5 C48 H48A 108.6 . . ?
N5 C48 H48B 108.6 . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
N2 C6 C5 114.8(4) . . ?
N2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
O4 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
O4 C10 C9 108.6(4) . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
N2 C18 C17 114.0(4) . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.6 . . ?
O8 C22 C21 109.4(4) . . ?
O8 C22 H22A 109.8 . . ?
O8 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
O9 C26 H26A 109.8 . . ?
O9 C26 H26B 109.8 . . ?
O9 C26 C25 109.5(4) . . ?
H26A C26 H26B 108.2 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
N4 C25 C26 113.7(5) . . ?
N4 C25 H25A 108.8 . . ?
N4 C25 H25B 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N1 C12 C11 113.9(4) . . ?
N1 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
C11 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
O2 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 . . ?
O2 C4 C3 108.8(4) . . ?
H4A C4 H4B 108.3 . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
O3 C9 C10 108.0(4) . . ?
O3 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
N5 C37 C38 114.8(4) . . ?
N5 C37 H37A 108.6 . . ?
N5 C37 H37B 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
N2 C7 C8 114.5(4) . . ?
N2 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O10 C28 H28A 108.8 . . ?
O10 C28 H28B 108.8 . . ?
O10 C28 C27 113.6(4) . . ?
H28A C28 H28B 107.7 . . ?
C27 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
O1 C3 C4 110.1(4) . . ?
O1 C3 H3A 109.6 . . ?
O1 C3 H3B 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
O5 C14 C13 107.6(4) . . ?
O5 C14 H14A 110.2 . . ?
O5 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
O14 C40 C39 108.7(4) . . ?
O14 C40 H40A 110.0 . . ?
O14 C40 H40B 110.0 . . ?
C39 C40 H40A 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.3 . . ?
N4 C24 H24A 108.7 . . ?
N4 C24 H24B 108.7 . . ?
N4 C24 C23 114.1(5) . . ?
H24A C24 H24B 107.6 . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
O15 C44 H44A 108.5 . . ?
O15 C44 H44B 108.5 . . ?
O15 C44 C43 115.0(5) . . ?
H44A C44 H44B 107.5 . . ?
C43 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
O9 C27 C28 112.5(5) . . ?
O9 C27 H27A 109.1 . . ?
O9 C27 H27B 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
O8 C23 C24 109.8(5) . . ?
O8 C23 H23A 109.7 . . ?
O8 C23 H23B 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
O1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
O1 C2 C1 109.9(4) . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
N1 C1 C2 115.0(4) . . ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
N6 C42 H42A 108.3 . . ?
N6 C42 H42B 108.3 . . ?
N6 C42 C41 115.9(5) . . ?
H42A C42 H42B 107.4 . . ?
C41 C42 H42A 108.3 . . ?
C41 C42 H42B 108.3 . . ?
N6 C43 C44 115.1(5) . . ?
N6 C43 H43A 108.5 . . ?
N6 C43 H43B 108.5 . . ?
C44 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
O14 C41 C42 114.5(5) . . ?
O14 C41 H41A 108.6 . . ?
O14 C41 H41B 108.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
H41A C41 H41B 107.6 . . ?

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
K3 O16 C47 C48 -42.2(6) . . . . ?
K3 O16 C46 C45 27.7(5) . . . . ?
K3 O18 C53 C54 42.1(6) . . . . ?
K3 O18 C52 C51 66.8(4) . . . . ?
K3 O13 C39 C40 25.9(6) . . . . ?
K3 O13 C38 C37 -38.5(5) . . . . ?
K3 O17 C50 C49 -40.1(5) . . . . ?
K3 O17 C51 C52 24.2(5) . . . . ?
K3 O15 C45 C46 66.2(4) . . . . ?
K3 O15 C44 C43 45.0(6) . . . . ?
K3 N5 C49 C50 -45.6(5) . . . . ?
K3 N5 C48 C47 -44.8(6) . . . . ?
K3 N5 C37 C38 -47.9(5) . . . . ?
K3 O14 C40 C39 68.1(4) . . . . ?
K3 O14 C41 C42 38.8(7) . . . . ?
K3 N6 C54 C53 43.0(5) . . . . ?
K3 N6 C42 C41 40.7(6) . . . . ?
K3 N6 C43 C44 42.0(6) . . . . ?
K1 O6 C16 C15 48.3(5) . . . . ?
K1 O6 C17 C18 -46.6(5) . . . . ?
K1 O3 C8 C7 -31.1(5) . . . . ?
K1 O3 C9 C10 -78.8(4) . . . . ?
K1 O4 C11 C12 -20.1(6) . . . . ?
K1 O4 C10 C9 3.7(5) . . . . ?
K1 O2 C5 C6 -45.4(5) . . . . ?
K1 O2 C4 C3 43.6(5) . . . . ?
K1 O5 C15 C16 48.5(5) . . . . ?
K1 O5 C14 C13 -53.2(5) . . . . ?
K1 O1 C3 C4 49.5(5) . . . . ?
K1 O1 C2 C1 -52.5(5) . . . . ?
K1 N1 C13 C14 -42.1(5) . . . . ?
K1 N1 C12 C11 -53.5(5) . . . . ?
K1 N1 C1 C2 -43.4(5) . . . . ?
K1 N2 C6 C5 -44.7(5) . . . . ?
K1 N2 C18 C17 -44.7(5) . . . . ?
K1 N2 C7 C8 -49.8(5) . . . . ?
K2 O11 C32 C31 43.3(5) . . . . ?
K2 O11 C33 C34 -54.4(5) . . . . ?
K2 O12 C35 C36 53.1(5) . . . . ?
K2 O12 C34 C33 -45.1(5) . . . . ?
K2 O7 C20 C19 39.8(5) . . . . ?
K2 O7 C21 C22 -51.2(4) . . . . ?
K2 O8 C22 C21 -44.7(4) . . . . ?
K2 O8 C23 C24 50.7(6) . . . . ?
K2 O10 C29 C30 71.6(4) . . . . ?
K2 O10 C28 C27 49.1(5) . . . . ?
K2 O9 C26 C25 53.4(5) . . . . ?
K2 O9 C27 C28 37.9(5) . . . . ?
K2 N3 C30 C29 24.5(5) . . . . ?
K2 N3 C19 C20 49.6(5) . . . . ?
K2 N3 C31 C32 49.8(5) . . . . ?
K2 N4 C36 C35 39.9(5) . . . . ?
K2 N4 C25 C26 43.0(5) . . . . ?
K2 N4 C24 C23 41.8(6) . . . . ?
O16 C47 C48 N5 59.0(7) . . . . ?
O16 C46 C45 O15 -64.0(5) . . . . ?
O18 C53 C54 N6 -60.0(6) . . . . ?
O18 C52 C51 O17 -63.7(6) . . . . ?
O13 C39 C40 O14 -67.9(6) . . . . ?
O13 C38 C37 N5 59.9(6) . . . . ?
O11 C32 C31 N3 -63.4(5) . . . . ?
O11 C33 C34 O12 69.7(5) . . . . ?
O6 C16 C15 O5 -65.1(5) . . . . ?
O6 C17 C18 N2 63.3(5) . . . . ?
O3 C8 C7 N2 56.8(6) . . . . ?
O7 C21 C22 O8 64.4(5) . . . . ?
O17 C50 C49 N5 58.4(6) . . . . ?
O4 C11 C12 N1 50.2(6) . . . . ?
O4 C10 C9 O3 57.9(5) . . . . ?
O15 C44 C43 N6 -63.1(7) . . . . ?
O10 C28 C27 O9 -61.5(7) . . . . ?
O2 C5 C6 N2 61.2(6) . . . . ?
O2 C4 C3 O1 -61.2(5) . . . . ?
O9 C26 C25 N4 -67.1(6) . . . . ?
O1 C2 C1 N1 68.4(6) . . . . ?
N3 C30 C29 O10 -66.3(5) . . . . ?
N3 C19 C20 O7 -62.5(6) . . . . ?
C30 N3 C19 C20 168.2(4) . . . . ?
C30 N3 C31 C32 -72.1(5) . . . . ?
N4 C36 C35 O12 -63.1(6) . . . . ?
N4 C24 C23 O8 -63.6(7) . . . . ?
C32 O11 C33 C34 173.4(4) . . . . ?
N1 C13 C14 O5 64.6(6) . . . . ?
C47 O16 C46 C45 167.1(4) . . . . ?
C29 O10 C28 C27 -70.0(6) . . . . ?
N6 C42 C41 O14 -55.7(8) . . . . ?
C46 O16 C47 C48 179.6(5) . . . . ?
C19 N3 C30 C29 -91.7(5) . . . . ?
C19 N3 C31 C32 167.0(4) . . . . ?
C53 O18 C52 C51 -167.2(4) . . . . ?
C20 O7 C21 C22 167.7(4) . . . . ?
C16 O6 C17 C18 178.7(4) . . . . ?
C36 N4 C25 C26 -75.9(6) . . . . ?
C36 N4 C24 C23 162.6(5) . . . . ?
C45 O15 C44 C43 -78.7(6) . . . . ?
C11 O4 C10 C9 173.0(4) . . . . ?
C52 O18 C53 C54 -77.6(6) . . . . ?
C21 O7 C20 C19 179.1(4) . . . . ?
C13 N1 C12 C11 67.3(5) . . . . ?
C13 N1 C1 C2 -163.5(4) . . . . ?
C50 O17 C51 C52 169.2(4) . . . . ?
C39 O13 C38 C37 174.5(4) . . . . ?
C35 O12 C34 C33 -179.2(4) . . . . ?
C8 O3 C9 C10 160.5(4) . . . . ?
C49 N5 C48 C47 74.2(6) . . . . ?
C49 N5 C37 C38 -165.1(4) . . . . ?
C31 N3 C30 C29 146.1(4) . . . . ?
C31 N3 C19 C20 -69.4(6) . . . . ?
C15 O5 C14 C13 174.7(4) . . . . ?
C33 O11 C32 C31 170.0(4) . . . . ?
C5 O2 C4 C3 -172.5(4) . . . . ?
C17 O6 C16 C15 -175.7(4) . . . . ?
C51 O17 C50 C49 175.6(4) . . . . ?
C54 N6 C42 C41 161.6(5) . . . . ?
C54 N6 C43 C44 -76.0(6) . . . . ?
C38 O13 C39 C40 172.8(4) . . . . ?
C34 O12 C35 C36 -174.7(4) . . . . ?
C48 N5 C49 C50 -166.2(4) . . . . ?
C48 N5 C37 C38 72.9(5) . . . . ?
C6 N2 C18 C17 -164.3(4) . . . . ?
C6 N2 C7 C8 71.2(5) . . . . ?
C10 O4 C11 C12 172.2(4) . . . . ?
C18 N2 C6 C5 74.1(5) . . . . ?
C18 N2 C7 C8 -168.6(4) . . . . ?
C22 O8 C23 C24 -178.3(5) . . . . ?
C26 O9 C27 C28 -95.7(6) . . . . ?
C25 N4 C36 C35 157.3(5) . . . . ?
C25 N4 C24 C23 -76.6(6) . . . . ?
C12 N1 C13 C14 -161.2(4) . . . . ?
C12 N1 C1 C2 73.5(6) . . . . ?
C4 O2 C5 C6 171.1(4) . . . . ?
C9 O3 C8 C7 74.4(5) . . . . ?
C37 N5 C49 C50 70.9(5) . . . . ?
C37 N5 C48 C47 -163.3(5) . . . . ?
C7 N2 C6 C5 -165.7(4) . . . . ?
C7 N2 C18 C17 75.0(5) . . . . ?
C28 O10 C29 C30 -167.2(4) . . . . ?
C3 O1 C2 C1 178.5(4) . . . . ?
C14 O5 C15 C16 -177.8(4) . . . . ?
C40 O14 C41 C42 -77.3(7) . . . . ?
C24 N4 C36 C35 -81.2(6) . . . . ?
C24 N4 C25 C26 163.3(4) . . . . ?
C44 O15 C45 C46 -166.9(4) . . . . ?
C27 O9 C26 C25 -174.3(4) . . . . ?
C23 O8 C22 C21 -177.4(4) . . . . ?
C2 O1 C3 C4 178.0(4) . . . . ?
C1 N1 C13 C14 76.2(5) . . . . ?
C1 N1 C12 C11 -170.3(4) . . . . ?
C42 N6 C54 C53 -79.5(6) . . . . ?
C42 N6 C43 C44 162.9(5) . . . . ?
C43 N6 C54 C53 158.9(4) . . . . ?
C43 N6 C42 C41 -76.5(6) . . . . ?
C41 O14 C40 C39 -167.5(5) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.478
_oxdiff_exptl_absorpt_empirical_full_min 0.472
