#------------------------------------------------------------------------------
#$Date: 2022-07-06 10:58:16 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276600 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566976.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566976
loop_
_publ_author_name
'Zhang, Wei-Qiang'
'Morgan, Harry W. T.'
'McGrady, John E.'
'Sun, Zhong-Ming'
_publ_section_title
;
 Synthesis and characterisation of the ternary intermetalloid clusters
 {M@[As₈(ZnMes)₄]}³⁻ (M = Nb, Ta) from
 binary [M@As₈]³⁻ precursors.
;
_journal_issue                   22
_journal_name_full               'Chemical science'
_journal_page_first              6744
_journal_page_last               6748
_journal_paper_doi               10.1039/d2sc01748b
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety
'C36 H44 As8 Nb Zn4, 3(C18 H36 K N2 O6), C2 H8 N2, C2 H7 N2, C7 H8'
_chemical_formula_sum            'C101 H175 As8 K3 N10 Nb O18 Zn4'
_chemical_formula_weight         2888.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-05-13
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-01 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.5190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9909(2)
_cell_length_b                   33.0617(4)
_cell_length_c                   22.6750(2)
_cell_measurement_reflns_used    30150
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.4250
_cell_measurement_theta_min      3.7280
_cell_volume                     12330.9(2)
_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)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00   5.00   0.50    1.74    --  -35.00 -82.00 120.00   82
  2  ω   -103.00 -77.00   0.50    1.74    --  -35.00 -77.00 150.00   52
  3  ω    -31.00   2.00   0.50    1.74    --  -35.00 -82.00-120.00   66
  4  ω    -69.00  44.00   0.50    1.74    --  -35.00  57.00  60.00  226
  5  ω     84.00 133.00   0.50    1.74    --   43.40  82.00   0.00   98
  6  ω     11.00  37.00   0.50    1.74    --   43.40  77.00 150.00   52
  7  ω     22.00  48.00   0.50    1.74    --   43.40  77.00 -30.00   52
  8  ω     89.00 117.00   0.50    6.95    --  104.50  82.00-120.00   56
  9  ω     88.00 146.00   0.50    6.95    --  104.50  82.00-150.00  116
 10  ω    117.00 145.00   0.50    6.95    --  104.50 -45.00  60.00   56
 11  ω     18.00 100.00   0.50    6.95    --  104.50 -45.00  60.00  164
 12  ω     67.00 161.00   0.50    6.95    --  104.50  45.00 -30.00  188
 13  ω    163.00 192.00   0.50    6.95    --  104.50  82.00 -90.00   58
 14  ω     79.00 142.00   0.50    6.95    --  104.50  61.00-180.00  126
 15  ω    163.00 189.00   0.50    6.95    --  104.50  61.00-180.00   52
 16  ω    129.00 192.00   0.50    6.95    --  104.50  82.00-120.00  126
 17  ω    164.00 189.00   0.50    6.95    --  104.50  82.00-150.00   50
 18  ω     74.00 185.00   0.50    6.95    --  104.50  45.00 -60.00  222
;
_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      0.0717125000
_diffrn_orient_matrix_UB_12      0.0296105000
_diffrn_orient_matrix_UB_13      0.0066064000
_diffrn_orient_matrix_UB_21      0.0286333000
_diffrn_orient_matrix_UB_22      -0.0230917000
_diffrn_orient_matrix_UB_23      -0.0498459000
_diffrn_orient_matrix_UB_31      -0.0530875000
_diffrn_orient_matrix_UB_32      0.0275494000
_diffrn_orient_matrix_UB_33      -0.0489526000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            62745
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_min         3.740
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    5.397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46202
_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            green
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       block
_exptl_crystal_F_000             5908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1326
_refine_ls_number_reflns         21908
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0346P)²+38.3699P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20269
_reflns_number_total             21908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01748b2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 1566976--1566977.cif.'
_cod_database_code               1566976
_shelxl_version_number           2013-2
_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.
;
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Restrained distances
 H5B-H8D
 2.38 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C94) = Uanis(C94')
Uanis(N10) = Uanis(N10')
3. Others
 Sof(N10')=Sof(H10E)=Sof(H10F)=Sof(H93A)=Sof(C94')=Sof(H94C)=Sof(H94D)=1-FVAR(1)
 Sof(N10)=Sof(H10C)=Sof(H10D)=Sof(H93)=Sof(C94)=Sof(H94A)=Sof(H94B)=FVAR(1)
4.a 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), C39(H39A,H39B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,
 H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B),
 C54(H54A,H54B), C91(H91A,H91B), C92(H92A,H92B), C94(H94A,H94B), C94'(H94C,H94D)
4.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C61(H61), C67(H67), C70(H70), C76(H76), C79(H79), C85(H85),
 C88(H88), C93(H93), C93(H93A), C95(H95), C96(H96), C97(H97), C98(H98),
 C101(H101)
4.c X=CH2 refined with riding coordinates:
 N7(H7C,H7D), N8(H8C,H8D), N9(H9C,H9D), N10(H10C,H10D), N10'(H10E,H10F)
4.d Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C66(H66A,H66B,
 H66C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C75(H75A,H75B,H75C), C78(H78A,
 H78B,H78C), C81(H81A,H81B,H81C), C84(H84A,H84B,H84C), C87(H87A,H87B,H87C),
 C90(H90A,H90B,H90C), C100(H10G,H10H,H10I)
;
_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 1.698
_oxdiff_exptl_absorpt_empirical_full_min 0.302
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Nb1 Nb 0.05877(2) 0.83943(2) 0.29069(2) 0.01787(7) Uani 1 1 d . . . . .
As1 As -0.00022(2) 0.81711(2) 0.38726(2) 0.02025(9) Uani 1 1 d . . . . .
As2 As -0.08573(2) 0.86210(2) 0.31248(2) 0.02126(9) Uani 1 1 d . . . . .
As3 As -0.09257(2) 0.81475(2) 0.23000(2) 0.02149(9) Uani 1 1 d . . . . .
As4 As -0.02330(2) 0.85956(2) 0.17533(2) 0.02222(9) Uani 1 1 d . . . . .
As5 As 0.12789(2) 0.76825(2) 0.26906(2) 0.02242(9) Uani 1 1 d . . . . .
As6 As 0.20972(2) 0.81143(2) 0.34717(2) 0.02329(9) Uani 1 1 d . . . . .
As7 As 0.20382(2) 0.86713(2) 0.27656(2) 0.02402(9) Uani 1 1 d . . . . .
As8 As 0.12970(2) 0.91036(2) 0.33046(2) 0.02175(9) Uani 1 1 d . . . . .
Zn1 Zn 0.13139(3) 0.85476(2) 0.41341(2) 0.02229(11) Uani 1 1 d . . . . .
Zn2 Zn -0.00192(3) 0.76238(2) 0.30463(2) 0.02113(11) Uani 1 1 d . . . . .
Zn3 Zn 0.11177(3) 0.82439(2) 0.18570(2) 0.02422(11) Uani 1 1 d . . . . .
Zn4 Zn -0.00752(3) 0.91539(2) 0.25752(2) 0.02255(11) Uani 1 1 d . . . . .
K1 K 0.24232(5) 0.59748(3) 0.08731(4) 0.02893(18) Uani 1 1 d . . . . .
K2 K 0.53226(5) 0.73405(3) 0.23252(4) 0.02491(17) Uani 1 1 d . . . . .
K3 K 0.76574(6) 0.88914(3) 0.00500(4) 0.0351(2) Uani 1 1 d . . . . .
O1 O 0.0761(2) 0.59083(12) 0.07382(17) 0.0516(9) Uani 1 1 d . . . . .
O2 O 0.13813(19) 0.59646(11) -0.03176(15) 0.0450(8) Uani 1 1 d . . . . .
O3 O 0.31282(18) 0.55589(8) 0.19978(13) 0.0319(6) Uani 1 1 d . . . . .
O4 O 0.35824(17) 0.53745(8) 0.09117(12) 0.0301(6) Uani 1 1 d . . . . .
O5 O 0.24642(19) 0.67180(9) 0.14438(13) 0.0339(6) Uani 1 1 d . . . . .
O6 O 0.33239(17) 0.66354(8) 0.05294(12) 0.0289(6) Uani 1 1 d . . . . .
O7 O 0.43709(19) 0.69028(10) 0.29827(13) 0.0367(7) Uani 1 1 d . . . . .
O8 O 0.52479(17) 0.64760(8) 0.22806(12) 0.0304(6) Uani 1 1 d . . . . .
O9 O 0.63421(17) 0.77667(10) 0.33064(13) 0.0340(7) Uani 1 1 d . . . . .
O10 O 0.69479(16) 0.74475(9) 0.23479(12) 0.0275(6) Uani 1 1 d . . . . .
O11 O 0.42758(17) 0.80081(9) 0.19373(13) 0.0321(6) Uani 1 1 d . . . . .
O12 O 0.47205(17) 0.75055(8) 0.10734(12) 0.0282(6) Uani 1 1 d . . . . .
O13 O 0.64010(17) 0.84414(9) -0.07798(12) 0.0302(6) Uani 1 1 d . . . . .
O14 O 0.6537(2) 0.92951(10) -0.09609(15) 0.0502(9) Uani 1 1 d . . . . .
O15 O 0.74281(17) 0.85251(8) 0.10603(12) 0.0278(6) Uani 1 1 d . . . . .
O16 O 0.7226(2) 0.93658(9) 0.09973(15) 0.0438(8) Uani 1 1 d . . . . .
O17 O 0.89987(18) 0.84705(10) -0.01921(13) 0.0374(7) Uani 1 1 d . . . . .
O18 O 0.9035(2) 0.93260(11) -0.00587(14) 0.0544(10) Uani 1 1 d . . . . .
N1 N 0.1704(2) 0.60737(12) 0.19720(19) 0.0413(9) Uani 1 1 d . . . . .
N2 N 0.3116(2) 0.58867(11) -0.02094(15) 0.0301(7) Uani 1 1 d . . . . .
N3 N 0.4601(2) 0.77818(12) 0.32315(16) 0.0369(8) Uani 1 1 d . . . . .
N4 N 0.60049(19) 0.68854(10) 0.14295(14) 0.0243(7) Uani 1 1 d . . . . .
N5 N 0.76697(19) 0.79891(10) 0.00972(14) 0.0247(7) Uani 1 1 d . . . . .
N6 N 0.7568(3) 0.98202(13) -0.0042(2) 0.0679(16) Uani 1 1 d . . . . .
N7 N 0.1490(2) 0.40928(13) 0.08455(19) 0.0451(10) Uani 1 1 d . . . . .
H7C H 0.1442 0.4067 0.0461 0.054 Uiso 1 1 calc R U . . .
H7D H 0.1562 0.3883 0.1076 0.054 Uiso 1 1 calc R U . . .
N8 N 0.1958(3) 0.48295(14) 0.0304(2) 0.0567(12) Uani 1 1 d . . . . .
H8C H 0.2366 0.4668 0.0407 0.068 Uiso 1 1 calc R U . . .
H8D H 0.1933 0.5002 0.0017 0.068 Uiso 1 1 calc DR U . . .
N9 N 0.5486(4) 0.8718(2) 0.0244(3) 0.105(2) Uani 1 1 d . . . . .
H9C H 0.5894 0.8747 0.0554 0.127 Uiso 1 1 calc R U . . .
H9D H 0.5536 0.8577 -0.0063 0.127 Uiso 1 1 calc R U . . .
N10 N 0.5209(6) 0.9497(4) 0.0841(7) 0.151(6) Uani 0.720(8) 1 d . . P A 1
H10C H 0.5483 0.9555 0.0580 0.181 Uiso 0.720(8) 1 calc R U P A 1
H10D H 0.5235 0.9652 0.1149 0.181 Uiso 0.720(8) 1 calc R U P A 1
N10' N 0.4913(17) 0.9614(10) 0.0166(18) 0.151(6) Uani 0.280(8) 1 d . . P A 2
H10E H 0.5390 0.9639 0.0408 0.181 Uiso 0.280(8) 1 calc R U P A 2
H10F H 0.4666 0.9824 -0.0016 0.181 Uiso 0.280(8) 1 calc R U P A 2
C1 C 0.0919(4) 0.58668(19) 0.1815(3) 0.0602(15) Uani 1 1 d . . . . .
H1A H 0.0642 0.5921 0.2132 0.072 Uiso 1 1 calc R U . . .
H1B H 0.1017 0.5578 0.1813 0.072 Uiso 1 1 calc R U . . .
C2 C 0.0370(3) 0.5981(2) 0.1219(3) 0.0621(16) Uani 1 1 d . . . . .
H2A H -0.0128 0.5824 0.1149 0.075 Uiso 1 1 calc R U . . .
H2B H 0.0228 0.6265 0.1224 0.075 Uiso 1 1 calc R U . . .
C3 C 0.0303(3) 0.6060(2) 0.0169(3) 0.0637(17) Uani 1 1 d . . . . .
H3A H 0.0386 0.6350 0.0149 0.076 Uiso 1 1 calc R U . . .
H3B H -0.0272 0.6012 0.0128 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0568(3) 0.5854(2) -0.0336(3) 0.0647(17) Uani 1 1 d . . . . .
H4A H 0.0532 0.5563 -0.0293 0.078 Uiso 1 1 calc R U . . .
H4B H 0.0213 0.5931 -0.0725 0.078 Uiso 1 1 calc R U . . .
C5 C 0.1681(3) 0.57420(17) -0.0750(2) 0.0492(13) Uani 1 1 d . . . . .
H5A H 0.1300 0.5763 -0.1147 0.059 Uiso 1 1 calc R U . . .
H5B H 0.1728 0.5459 -0.0634 0.059 Uiso 1 1 calc DR U . . .
C6 C 0.2480(3) 0.58961(16) -0.0786(2) 0.0417(11) Uani 1 1 d . . . . .
H6A H 0.2665 0.5738 -0.1086 0.050 Uiso 1 1 calc R U . . .
H6B H 0.2415 0.6173 -0.0931 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2240(3) 0.58879(15) 0.2511(2) 0.0484(13) Uani 1 1 d . . . . .
H7A H 0.1932 0.5844 0.2813 0.058 Uiso 1 1 calc R U . . .
H7B H 0.2674 0.6076 0.2684 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2611(3) 0.54913(15) 0.2391(2) 0.0469(12) Uani 1 1 d . . . . .
H8A H 0.2920 0.5376 0.2772 0.056 Uiso 1 1 calc R U . . .
H8B H 0.2184 0.5302 0.2204 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3517(3) 0.51866(12) 0.19105(19) 0.0310(9) Uani 1 1 d . . . . .
H9A H 0.3109 0.4986 0.1735 0.037 Uiso 1 1 calc R U . . .
H9B H 0.3832 0.5086 0.2300 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4062(3) 0.52562(12) 0.14966(19) 0.0303(9) Uani 1 1 d . . . . .
H10A H 0.4453 0.5466 0.1662 0.036 Uiso 1 1 calc R U . . .
H10B H 0.4358 0.5010 0.1461 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4068(3) 0.54105(13) 0.0485(2) 0.0329(9) Uani 1 1 d . . . . .
H11A H 0.4372 0.5163 0.0479 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4453 0.5631 0.0604 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3522(3) 0.54916(13) -0.01434(19) 0.0339(9) Uani 1 1 d . . . . .
H12A H 0.3845 0.5473 -0.0440 0.041 Uiso 1 1 calc R U . . .
H12B H 0.3110 0.5282 -0.0239 0.041 Uiso 1 1 calc R U . . .
C13 C 0.1606(3) 0.65083(15) 0.2062(2) 0.0417(11) Uani 1 1 d . . . . .
H13A H 0.1488 0.6549 0.2455 0.050 Uiso 1 1 calc R U . . .
H13B H 0.1141 0.6605 0.1752 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2336(3) 0.67586(14) 0.2037(2) 0.0371(10) Uani 1 1 d . . . . .
H14A H 0.2243 0.7040 0.2120 0.044 Uiso 1 1 calc R U . . .
H14B H 0.2811 0.6665 0.2341 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2971(3) 0.70283(13) 0.1307(2) 0.0342(9) Uani 1 1 d . . . . .
H15A H 0.3523 0.6994 0.1551 0.041 Uiso 1 1 calc R U . . .
H15B H 0.2777 0.7291 0.1399 0.041 Uiso 1 1 calc R U . . .
C16 C 0.2950(3) 0.70033(12) 0.06461(19) 0.0307(9) Uani 1 1 d . . . . .
H16A H 0.2392 0.7012 0.0405 0.037 Uiso 1 1 calc R U . . .
H16B H 0.3237 0.7232 0.0532 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3378(3) 0.66224(13) -0.00879(18) 0.0318(9) Uani 1 1 d . . . . .
H17A H 0.3741 0.6833 -0.0158 0.038 Uiso 1 1 calc R U . . .
H17B H 0.2846 0.6668 -0.0360 0.038 Uiso 1 1 calc R U . . .
C18 C 0.3697(3) 0.62146(13) -0.02132(18) 0.0301(9) Uani 1 1 d . . . . .
H18A H 0.3823 0.6221 -0.0607 0.036 Uiso 1 1 calc R U . . .
H18B H 0.4197 0.6159 0.0092 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5252(3) 0.78897(19) 0.3769(2) 0.0481(13) Uani 1 1 d . . . . .
H19A H 0.5408 0.7650 0.4017 0.058 Uiso 1 1 calc R U . . .
H19B H 0.5041 0.8085 0.4010 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5999(3) 0.80650(17) 0.3618(2) 0.0481(13) Uani 1 1 d . . . . .
H20A H 0.5853 0.8302 0.3362 0.058 Uiso 1 1 calc R U . . .
H20B H 0.6391 0.8145 0.3989 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7086(3) 0.78991(15) 0.3190(2) 0.0366(10) Uani 1 1 d . . . . .
H21A H 0.7454 0.7991 0.3565 0.044 Uiso 1 1 calc R U . . .
H21B H 0.6984 0.8123 0.2905 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7465(2) 0.75569(14) 0.29289(18) 0.0337(9) Uani 1 1 d . . . . .
H22A H 0.7995 0.7637 0.2882 0.040 Uiso 1 1 calc R U . . .
H22B H 0.7538 0.7327 0.3202 0.040 Uiso 1 1 calc R U . . .
C23 C 0.7328(2) 0.71463(13) 0.20679(19) 0.0316(9) Uani 1 1 d . . . . .
H23A H 0.7399 0.6901 0.2311 0.038 Uiso 1 1 calc R U . . .
H23B H 0.7860 0.7239 0.2044 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6809(2) 0.70586(13) 0.14365(19) 0.0309(9) Uani 1 1 d . . . . .
H24A H 0.6730 0.7308 0.1203 0.037 Uiso 1 1 calc R U . . .
H24B H 0.7098 0.6871 0.1237 0.037 Uiso 1 1 calc R U . . .
C25 C 0.4006(3) 0.75147(17) 0.3410(2) 0.0443(12) Uani 1 1 d . . . . .
H25A H 0.3507 0.7515 0.3088 0.053 Uiso 1 1 calc R U . . .
H25B H 0.3880 0.7624 0.3773 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4295(3) 0.70850(17) 0.3534(2) 0.0455(12) Uani 1 1 d . . . . .
H26A H 0.4817 0.7082 0.3831 0.055 Uiso 1 1 calc R U . . .
H26B H 0.3910 0.6934 0.3699 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4565(3) 0.64844(15) 0.3073(2) 0.0421(11) Uani 1 1 d . . . . .
H27A H 0.4155 0.6350 0.3233 0.050 Uiso 1 1 calc R U . . .
H27B H 0.5086 0.6454 0.3367 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4603(3) 0.62949(14) 0.2487(2) 0.0371(10) Uani 1 1 d . . . . .
H28A H 0.4698 0.6007 0.2544 0.045 Uiso 1 1 calc R U . . .
H28B H 0.4091 0.6334 0.2187 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5371(3) 0.62718(13) 0.17582(19) 0.0333(9) Uani 1 1 d . . . . .
H29A H 0.4895 0.6301 0.1421 0.040 Uiso 1 1 calc R U . . .
H29B H 0.5460 0.5986 0.1845 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6105(3) 0.64530(12) 0.1593(2) 0.0317(9) Uani 1 1 d . . . . .
H30A H 0.6575 0.6422 0.1935 0.038 Uiso 1 1 calc R U . . .
H30B H 0.6209 0.6304 0.1251 0.038 Uiso 1 1 calc R U . . .
C31 C 0.4184(3) 0.81519(15) 0.2953(2) 0.0395(11) Uani 1 1 d . . . . .
H31A H 0.4584 0.8364 0.2973 0.047 Uiso 1 1 calc R U . . .
H31B H 0.3811 0.8240 0.3188 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3717(3) 0.80954(14) 0.2298(2) 0.0350(10) Uani 1 1 d . . . . .
H32A H 0.3333 0.7875 0.2268 0.042 Uiso 1 1 calc R U . . .
H32B H 0.3415 0.8340 0.2149 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3896(3) 0.80434(13) 0.13067(19) 0.0322(9) Uani 1 1 d . . . . .
H33A H 0.3723 0.8320 0.1210 0.039 Uiso 1 1 calc R U . . .
H33B H 0.3420 0.7871 0.1201 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4491(3) 0.79204(13) 0.0948(2) 0.0341(9) Uani 1 1 d . . . . .
H34A H 0.4245 0.7954 0.0516 0.041 Uiso 1 1 calc R U . . .
H34B H 0.4969 0.8091 0.1058 0.041 Uiso 1 1 calc R U . . .
C35 C 0.5172(3) 0.73589(13) 0.06604(18) 0.0296(9) Uani 1 1 d . . . . .
H35A H 0.5644 0.7529 0.0685 0.036 Uiso 1 1 calc R U . . .
H35B H 0.4836 0.7370 0.0246 0.036 Uiso 1 1 calc R U . . .
C36 C 0.5440(3) 0.69292(12) 0.08211(17) 0.0281(8) Uani 1 1 d . . . . .
H36A H 0.4963 0.6764 0.0804 0.034 Uiso 1 1 calc R U . . .
H36B H 0.5702 0.6827 0.0517 0.034 Uiso 1 1 calc R U . . .
C37 C 0.6900(2) 0.78234(13) -0.02741(17) 0.0285(8) Uani 1 1 d . . . . .
H37A H 0.6486 0.7848 -0.0049 0.034 Uiso 1 1 calc R U . . .
H37B H 0.6972 0.7538 -0.0345 0.034 Uiso 1 1 calc R U . . .
C38 C 0.6611(3) 0.80353(13) -0.08794(18) 0.0317(9) Uani 1 1 d . . . . .
H38A H 0.7038 0.8032 -0.1095 0.038 Uiso 1 1 calc R U . . .
H38B H 0.6141 0.7896 -0.1127 0.038 Uiso 1 1 calc R U . . .
C39 C 0.6112(3) 0.86435(14) -0.13501(18) 0.0372(10) Uani 1 1 d . . . . .
H39A H 0.5660 0.8494 -0.1603 0.045 Uiso 1 1 calc R U . . .
H39B H 0.6541 0.8657 -0.1562 0.045 Uiso 1 1 calc R U . . .
C40 C 0.5843(3) 0.90591(15) -0.1246(2) 0.0436(12) Uani 1 1 d . . . . .
H40A H 0.5566 0.9181 -0.1631 0.052 Uiso 1 1 calc R U . . .
H40B H 0.5467 0.9049 -0.0987 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6303(4) 0.96981(16) -0.0851(3) 0.072(2) Uani 1 1 d . . . . .
H41A H 0.6003 0.9697 -0.0539 0.086 Uiso 1 1 calc R U . . .
H41B H 0.5958 0.9812 -0.1221 0.086 Uiso 1 1 calc R U . . .
C42 C 0.7065(5) 0.99450(17) -0.0645(3) 0.084(3) Uani 1 1 d . . . . .
H42A H 0.7385 0.9920 -0.0943 0.100 Uiso 1 1 calc R U . . .
H42B H 0.6919 1.0228 -0.0628 0.100 Uiso 1 1 calc R U . . .
C43 C 0.7782(2) 0.78807(12) 0.07390(17) 0.0243(8) Uani 1 1 d . . . . .
H43A H 0.8343 0.7932 0.0952 0.029 Uiso 1 1 calc R U . . .
H43B H 0.7684 0.7593 0.0766 0.029 Uiso 1 1 calc R U . . .
C44 C 0.7236(2) 0.81070(11) 0.10583(18) 0.0257(8) Uani 1 1 d . . . . .
H44A H 0.6671 0.8064 0.0847 0.031 Uiso 1 1 calc R U . . .
H44B H 0.7320 0.8010 0.1473 0.031 Uiso 1 1 calc R U . . .
C45 C 0.7169(3) 0.87432(13) 0.15161(19) 0.0320(9) Uani 1 1 d . . . . .
H45A H 0.7343 0.8605 0.1905 0.038 Uiso 1 1 calc R U . . .
H45B H 0.6580 0.8762 0.1411 0.038 Uiso 1 1 calc R U . . .
C46 C 0.7535(3) 0.91571(14) 0.1560(2) 0.0389(10) Uani 1 1 d . . . . .
H46A H 0.7400 0.9306 0.1890 0.047 Uiso 1 1 calc R U . . .
H46B H 0.8122 0.9137 0.1644 0.047 Uiso 1 1 calc R U . . .
C47 C 0.7530(4) 0.97695(15) 0.1050(3) 0.0620(17) Uani 1 1 d . . . . .
H47A H 0.8119 0.9767 0.1167 0.074 Uiso 1 1 calc R U . . .
H47B H 0.7339 0.9913 0.1360 0.074 Uiso 1 1 calc R U . . .
C48 C 0.7231(5) 0.99790(16) 0.0441(3) 0.076(2) Uani 1 1 d . . . . .
H48A H 0.6644 0.9956 0.0315 0.091 Uiso 1 1 calc R U . . .
H48B H 0.7364 1.0264 0.0493 0.091 Uiso 1 1 calc R U . . .
C49 C 0.8353(2) 0.78332(14) -0.01245(18) 0.0307(9) Uani 1 1 d . . . . .
H49A H 0.8195 0.7828 -0.0566 0.037 Uiso 1 1 calc R U . . .
H49B H 0.8464 0.7557 0.0016 0.037 Uiso 1 1 calc R U . . .
C50 C 0.9118(3) 0.80775(14) 0.00804(18) 0.0339(10) Uani 1 1 d . . . . .
H50A H 0.9260 0.8103 0.0521 0.041 Uiso 1 1 calc R U . . .
H50B H 0.9561 0.7942 -0.0037 0.041 Uiso 1 1 calc R U . . .
C51 C 0.9735(3) 0.86976(18) -0.0022(2) 0.0487(14) Uani 1 1 d . . . . .
H51A H 1.0163 0.8559 -0.0155 0.058 Uiso 1 1 calc R U . . .
H51B H 0.9903 0.8726 0.0418 0.058 Uiso 1 1 calc R U . . .
C52 C 0.9592(4) 0.9103(2) -0.0311(2) 0.0612(18) Uani 1 1 d . . . . .
H52A H 1.0102 0.9248 -0.0244 0.073 Uiso 1 1 calc R U . . .
H52B H 0.9372 0.9073 -0.0747 0.073 Uiso 1 1 calc R U . . .
C53 C 0.8880(4) 0.9722(2) -0.0311(3) 0.076(2) Uani 1 1 d . . . . .
H53A H 0.8580 0.9703 -0.0735 0.092 Uiso 1 1 calc R U . . .
H53B H 0.9392 0.9857 -0.0296 0.092 Uiso 1 1 calc R U . . .
C54 C 0.8401(4) 0.99640(18) 0.0036(3) 0.076(2) Uani 1 1 d . . . . .
H54A H 0.8678 0.9956 0.0465 0.091 Uiso 1 1 calc R U . . .
H54B H 0.8386 1.0244 -0.0097 0.091 Uiso 1 1 calc R U . . .
C55 C 0.1865(2) 0.87994(11) 0.49344(16) 0.0228(8) Uani 1 1 d . . . . .
C56 C 0.2628(2) 0.86952(12) 0.52999(17) 0.0251(8) Uani 1 1 d . . . . .
C57 C 0.3066(3) 0.83219(13) 0.51666(19) 0.0327(9) Uani 1 1 d . . . . .
H57A H 0.3318 0.8378 0.4841 0.049 Uiso 1 1 calc R U . . .
H57B H 0.2683 0.8105 0.5050 0.049 Uiso 1 1 calc R U . . .
H57C H 0.3474 0.8246 0.5525 0.049 Uiso 1 1 calc R U . . .
C58 C 0.3011(3) 0.89379(13) 0.57943(17) 0.0285(9) Uani 1 1 d . . . . .
H58 H 0.3521 0.8862 0.6029 0.034 Uiso 1 1 calc R U . . .
C59 C 0.2657(3) 0.92860(13) 0.59449(17) 0.0300(9) Uani 1 1 d . . . . .
C60 C 0.3108(3) 0.95654(15) 0.6446(2) 0.0437(11) Uani 1 1 d . . . . .
H60A H 0.3199 0.9821 0.6274 0.066 Uiso 1 1 calc R U . . .
H60B H 0.3621 0.9446 0.6646 0.066 Uiso 1 1 calc R U . . .
H60C H 0.2790 0.9606 0.6737 0.066 Uiso 1 1 calc R U . . .
C61 C 0.1879(2) 0.93838(12) 0.56016(17) 0.0271(8) Uani 1 1 d . . . . .
H61 H 0.1617 0.9610 0.5706 0.033 Uiso 1 1 calc R U . . .
C62 C 0.1490(2) 0.91487(12) 0.51054(17) 0.0244(8) Uani 1 1 d . . . . .
C63 C 0.0672(2) 0.92786(13) 0.47285(19) 0.0307(9) Uani 1 1 d . . . . .
H63A H 0.0721 0.9370 0.4338 0.046 Uiso 1 1 calc R U . . .
H63B H 0.0468 0.9495 0.4932 0.046 Uiso 1 1 calc R U . . .
H63C H 0.0302 0.9054 0.4675 0.046 Uiso 1 1 calc R U . . .
C64 C -0.0519(2) 0.70728(12) 0.30489(16) 0.0230(8) Uani 1 1 d . . . . .
C65 C -0.0651(2) 0.68319(12) 0.25167(17) 0.0242(8) Uani 1 1 d . . . . .
C66 C -0.0477(2) 0.70009(13) 0.19469(17) 0.0289(9) Uani 1 1 d . . . . .
H66A H -0.0791 0.7242 0.1828 0.043 Uiso 1 1 calc R U . . .
H66B H -0.0618 0.6804 0.1626 0.043 Uiso 1 1 calc R U . . .
H66C H 0.0091 0.7064 0.2023 0.043 Uiso 1 1 calc R U . . .
C67 C -0.0947(2) 0.64378(13) 0.25119(18) 0.0304(9) Uani 1 1 d . . . . .
H67 H -0.1021 0.6285 0.2158 0.037 Uiso 1 1 calc R U . . .
C68 C -0.1135(3) 0.62650(13) 0.3021(2) 0.0339(9) Uani 1 1 d . . . . .
C69 C -0.1426(4) 0.58326(15) 0.3021(3) 0.0517(13) Uani 1 1 d . . . . .
H69A H -0.1956 0.5808 0.2748 0.077 Uiso 1 1 calc R U . . .
H69B H -0.1452 0.5759 0.3425 0.077 Uiso 1 1 calc R U . . .
H69C H -0.1054 0.5656 0.2890 0.077 Uiso 1 1 calc R U . . .
C70 C -0.1026(2) 0.65049(13) 0.35400(19) 0.0303(9) Uani 1 1 d . . . . .
H70 H -0.1158 0.6400 0.3883 0.036 Uiso 1 1 calc R U . . .
C71 C -0.0723(2) 0.68991(12) 0.35592(17) 0.0259(8) Uani 1 1 d . . . . .
C72 C -0.0615(3) 0.71280(13) 0.41482(18) 0.0310(9) Uani 1 1 d . . . . .
H72A H -0.0825 0.6970 0.4430 0.046 Uiso 1 1 calc R U . . .
H72B H -0.0902 0.7380 0.4072 0.046 Uiso 1 1 calc R U . . .
H72C H -0.0047 0.7180 0.4319 0.046 Uiso 1 1 calc R U . . .
C73 C 0.1449(2) 0.81882(12) 0.10710(17) 0.0262(8) Uani 1 1 d . . . . .
C74 C 0.1801(2) 0.85100(12) 0.08197(18) 0.0282(8) Uani 1 1 d . . . . .
C75 C 0.1943(3) 0.89168(14) 0.1136(2) 0.0399(11) Uani 1 1 d . . . . .
H75A H 0.1431 0.9029 0.1162 0.060 Uiso 1 1 calc R U . . .
H75B H 0.2199 0.9096 0.0909 0.060 Uiso 1 1 calc R U . . .
H75C H 0.2288 0.8883 0.1539 0.060 Uiso 1 1 calc R U . . .
C76 C 0.2007(3) 0.84698(13) 0.02616(18) 0.0309(9) Uani 1 1 d . . . . .
H76 H 0.2242 0.8687 0.0110 0.037 Uiso 1 1 calc R U . . .
C77 C 0.1867(3) 0.81110(14) -0.00711(18) 0.0324(9) Uani 1 1 d . . . . .
C78 C 0.2097(3) 0.80682(17) -0.0670(2) 0.0448(12) Uani 1 1 d . . . . .
H78A H 0.1624 0.7996 -0.0984 0.067 Uiso 1 1 calc R U . . .
H78B H 0.2501 0.7861 -0.0635 0.067 Uiso 1 1 calc R U . . .
H78C H 0.2310 0.8320 -0.0772 0.067 Uiso 1 1 calc R U . . .
C79 C 0.1503(3) 0.77975(13) 0.01672(18) 0.0303(9) Uani 1 1 d . . . . .
H79 H 0.1393 0.7557 -0.0051 0.036 Uiso 1 1 calc R U . . .
C80 C 0.1294(2) 0.78292(12) 0.07265(17) 0.0264(8) Uani 1 1 d . . . . .
C81 C 0.0878(3) 0.74779(13) 0.09407(18) 0.0328(9) Uani 1 1 d . . . . .
H81A H 0.1161 0.7409 0.1350 0.049 Uiso 1 1 calc R U . . .
H81B H 0.0879 0.7250 0.0679 0.049 Uiso 1 1 calc R U . . .
H81C H 0.0327 0.7550 0.0930 0.049 Uiso 1 1 calc R U . . .
C82 C -0.0490(2) 0.97082(12) 0.23056(17) 0.0247(8) Uani 1 1 d . . . . .
C83 C -0.1022(2) 0.99315(12) 0.25684(17) 0.0244(8) Uani 1 1 d . . . . .
C84 C -0.1281(3) 0.97683(13) 0.31128(19) 0.0318(9) Uani 1 1 d . . . . .
H84A H -0.1641 0.9543 0.2989 0.048 Uiso 1 1 calc R U . . .
H84B H -0.1556 0.9977 0.3278 0.048 Uiso 1 1 calc R U . . .
H84C H -0.0810 0.9682 0.3417 0.048 Uiso 1 1 calc R U . . .
C85 C -0.1317(2) 1.03093(12) 0.23329(19) 0.0295(9) Uani 1 1 d . . . . .
H85 H -0.1674 1.0449 0.2510 0.035 Uiso 1 1 calc R U . . .
C86 C -0.1087(2) 1.04816(12) 0.18377(19) 0.0300(9) Uani 1 1 d . . . . .
C87 C -0.1455(3) 1.08754(13) 0.1561(2) 0.0419(11) Uani 1 1 d . . . . .
H87A H -0.2028 1.0840 0.1389 0.063 Uiso 1 1 calc R U . . .
H87B H -0.1201 1.0957 0.1246 0.063 Uiso 1 1 calc R U . . .
H87C H -0.1371 1.1080 0.1870 0.063 Uiso 1 1 calc R U . . .
C88 C -0.0526(3) 1.02725(12) 0.16015(18) 0.0308(9) Uani 1 1 d . . . . .
H88 H -0.0339 1.0389 0.1288 0.037 Uiso 1 1 calc R U . . .
C89 C -0.0235(2) 0.98919(12) 0.18226(17) 0.0267(8) Uani 1 1 d . . . . .
C90 C 0.0356(3) 0.96727(13) 0.15324(19) 0.0344(9) Uani 1 1 d . . . . .
H90A H 0.0069 0.9472 0.1254 0.052 Uiso 1 1 calc R U . . .
H90B H 0.0767 0.9544 0.1844 0.052 Uiso 1 1 calc R U . . .
H90C H 0.0605 0.9863 0.1316 0.052 Uiso 1 1 calc R U . . .
C91 C 0.1447(3) 0.44922(16) 0.1106(2) 0.0490(12) Uani 1 1 d . . . . .
H91A H 0.1948 0.4547 0.1411 0.059 Uiso 1 1 calc R U . . .
H91B H 0.1002 0.4500 0.1303 0.059 Uiso 1 1 calc R U . . .
C92 C 0.1318(3) 0.48107(17) 0.0612(3) 0.0555(14) Uani 1 1 d . . . . .
H92A H 0.0810 0.4756 0.0315 0.067 Uiso 1 1 calc R U . . .
H92B H 0.1269 0.5073 0.0792 0.067 Uiso 1 1 calc R U . . .
C93 C 0.4709(5) 0.8906(3) 0.0241(5) 0.103(3) Uani 1 1 d . . . . .
H93 H 0.4256 0.8881 -0.0087 0.123 Uiso 0.720(8) 1 calc R U P A 1
H93A H 0.4293 0.8759 0.0339 0.123 Uiso 0.280(8) 1 calc R U P A 2
C94 C 0.4690(8) 0.9127(4) 0.0758(6) 0.099(4) Uani 0.720(8) 1 d . . P A 1
H94A H 0.4869 0.8955 0.1113 0.119 Uiso 0.720(8) 1 calc R U P A 1
H94B H 0.4133 0.9206 0.0734 0.119 Uiso 0.720(8) 1 calc R U P A 1
C94' C 0.461(2) 0.9306(11) 0.0087(15) 0.099(4) Uani 0.280(8) 1 d . . P A 2
H94C H 0.4479 0.9290 -0.0354 0.119 Uiso 0.280(8) 1 calc R U P A 2
H94D H 0.4096 0.9363 0.0181 0.119 Uiso 0.280(8) 1 calc R U P A 2
C95 C 0.5447(6) 0.8916(3) 0.2351(4) 0.100(3) Uani 1 1 d . . . . .
H95 H 0.5508 0.8639 0.2301 0.120 Uiso 1 1 calc R U . . .
C96 C 0.6117(6) 0.9159(3) 0.2526(4) 0.090(2) Uani 1 1 d . . . . .
H96 H 0.6638 0.9051 0.2605 0.109 Uiso 1 1 calc R U . . .
C97 C 0.5997(7) 0.9584(3) 0.2586(4) 0.101(3) Uani 1 1 d . . . . .
H97 H 0.6441 0.9758 0.2686 0.121 Uiso 1 1 calc R U . . .
C98 C 0.5227(6) 0.9734(2) 0.2497(4) 0.085(2) Uani 1 1 d . . . . .
H98 H 0.5157 1.0010 0.2545 0.102 Uiso 1 1 calc R U . . .
C99 C 0.4555(6) 0.9491(2) 0.2338(4) 0.086(2) Uani 1 1 d . . . . .
C100 C 0.3724(6) 0.9644(3) 0.2239(4) 0.118(3) Uani 1 1 d . . . . .
H10G H 0.3390 0.9528 0.1873 0.177 Uiso 1 1 calc R U . . .
H10H H 0.3726 0.9933 0.2198 0.177 Uiso 1 1 calc R U . . .
H10I H 0.3512 0.9573 0.2579 0.177 Uiso 1 1 calc R U . . .
C101 C 0.4651(6) 0.9090(3) 0.2245(5) 0.102(3) Uani 1 1 d . . . . .
H101 H 0.4195 0.8926 0.2111 0.123 Uiso 1 1 calc R U . . .
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'
Nb Nb -0.1121 2.4826 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
As1 Nb1 As5 99.915(15) . . ?
As1 Nb1 Zn1 53.766(14) . . ?
As1 Nb1 Zn2 56.130(14) . . ?
As1 Nb1 Zn3 153.863(18) . . ?
As1 Nb1 Zn4 104.844(16) . . ?
As2 Nb1 As1 53.169(13) . . ?
As2 Nb1 As5 135.794(17) . . ?
As2 Nb1 Zn1 87.853(15) . . ?
As2 Nb1 Zn2 81.695(15) . . ?
As2 Nb1 Zn3 134.461(17) . . ?
As2 Nb1 Zn4 58.563(14) . . ?
As3 Nb1 As1 80.442(14) . . ?
As3 Nb1 As2 52.727(13) . . ?
As3 Nb1 As4 52.789(13) . . ?
As3 Nb1 As5 92.592(15) . . ?
As3 Nb1 As6 142.633(17) . . ?
As3 Nb1 As7 144.130(16) . . ?
As3 Nb1 Zn1 133.155(17) . . ?
As3 Nb1 Zn2 56.980(14) . . ?
As3 Nb1 Zn3 88.928(16) . . ?
As3 Nb1 Zn4 82.328(15) . . ?
As4 Nb1 As1 129.417(16) . . ?
As4 Nb1 As2 80.754(14) . . ?
As4 Nb1 As5 100.262(15) . . ?
As4 Nb1 As6 136.890(16) . . ?
As4 Nb1 As7 93.752(15) . . ?
As4 Nb1 Zn1 154.889(18) . . ?
As4 Nb1 Zn2 102.530(16) . . ?
As4 Nb1 Zn3 54.621(14) . . ?
As4 Nb1 Zn4 56.164(14) . . ?
As5 Nb1 Zn1 103.473(16) . . ?
As5 Nb1 Zn2 54.696(14) . . ?
As5 Nb1 Zn3 56.501(14) . . ?
As5 Nb1 Zn4 153.454(17) . . ?
As6 Nb1 As1 91.304(14) . . ?
As6 Nb1 As2 142.356(16) . . ?
As6 Nb1 As5 52.759(13) . . ?
As6 Nb1 Zn1 57.647(14) . . ?
As6 Nb1 Zn2 88.149(16) . . ?
As6 Nb1 Zn3 82.737(15) . . ?
As6 Nb1 Zn4 134.769(18) . . ?
As7 Nb1 As1 135.316(16) . . ?
As7 Nb1 As2 144.223(17) . . ?
As7 Nb1 As5 79.977(15) . . ?
As7 Nb1 As6 52.886(13) . . ?
As7 Nb1 Zn1 82.495(15) . . ?
As7 Nb1 Zn2 133.659(17) . . ?
As7 Nb1 Zn3 57.638(15) . . ?
As7 Nb1 Zn4 88.943(16) . . ?
As8 Nb1 As1 101.000(15) . . ?
As8 Nb1 As2 92.737(15) . . ?
As8 Nb1 As3 135.990(16) . . ?
As8 Nb1 As4 100.824(15) . . ?
As8 Nb1 As5 129.492(16) . . ?
As8 Nb1 As6 81.300(15) . . ?
As8 Nb1 As7 53.328(13) . . ?
As8 Nb1 Zn1 57.205(14) . . ?
As8 Nb1 Zn2 154.744(17) . . ?
As8 Nb1 Zn3 103.185(17) . . ?
As8 Nb1 Zn4 54.488(14) . . ?
Zn1 Nb1 Zn2 97.818(16) . . ?
Zn3 Nb1 Zn1 136.489(18) . . ?
Zn3 Nb1 Zn2 98.110(17) . . ?
Zn4 Nb1 Zn1 98.833(17) . . ?
Zn4 Nb1 Zn2 135.917(18) . . ?
Zn4 Nb1 Zn3 97.219(17) . . ?
As2 As1 Nb1 63.405(14) . . ?
As2 As1 Zn1 101.70(2) . . ?
As2 As1 Zn2 91.505(18) . . ?
Zn1 As1 Nb1 64.437(15) . . ?
Zn1 As1 Zn2 111.44(2) . . ?
Zn2 As1 Nb1 63.241(15) . . ?
As1 As2 Nb1 63.426(14) . . ?
As1 As2 Zn4 116.30(2) . . ?
As3 As2 Nb1 63.462(14) . . ?
As3 As2 As1 92.728(18) . . ?
As3 As2 Zn4 89.958(19) . . ?
Zn4 As2 Nb1 61.645(15) . . ?
As2 As3 Nb1 63.810(14) . . ?
As2 As3 Zn2 91.241(18) . . ?
As4 As3 Nb1 63.621(15) . . ?
As4 As3 As2 93.708(19) . . ?
As4 As3 Zn2 116.81(2) . . ?
Zn2 As3 Nb1 62.961(15) . . ?
As3 As4 Nb1 63.591(14) . . ?
As3 As4 Zn3 102.55(2) . . ?
As3 As4 Zn4 92.499(19) . . ?
Zn3 As4 Nb1 64.142(15) . . ?
Zn3 As4 Zn4 109.44(2) . . ?
Zn4 As4 Nb1 63.038(15) . . ?
As6 As5 Nb1 63.551(15) . . ?
As6 As5 Zn2 101.41(2) . . ?
As6 As5 Zn3 92.70(2) . . ?
Zn2 As5 Nb1 63.994(15) . . ?
Zn2 As5 Zn3 110.00(2) . . ?
Zn3 As5 Nb1 62.986(15) . . ?
As5 As6 Nb1 63.690(15) . . ?
As5 As6 As7 92.504(19) . . ?
As5 As6 Zn1 116.94(2) . . ?
As7 As6 Nb1 63.493(15) . . ?
As7 As6 Zn1 91.150(19) . . ?
Zn1 As6 Nb1 62.452(15) . . ?
As6 As7 Nb1 63.621(15) . . ?
As6 As7 As8 93.179(19) . . ?
As6 As7 Zn3 91.54(2) . . ?
As8 As7 Nb1 62.587(15) . . ?
As8 As7 Zn3 115.10(2) . . ?
Zn3 As7 Nb1 62.508(15) . . ?
As7 As8 Nb1 64.085(15) . . ?
As7 As8 Zn1 91.985(19) . . ?
As7 As8 Zn4 102.79(2) . . ?
Zn1 As8 Nb1 63.431(15) . . ?
Zn4 As8 Nb1 64.609(16) . . ?
Zn4 As8 Zn1 111.16(2) . . ?
As1 Zn1 Nb1 61.798(15) . . ?
As1 Zn1 As6 98.19(2) . . ?
As1 Zn1 As8 109.31(2) . . ?
As6 Zn1 Nb1 59.902(14) . . ?
As8 Zn1 Nb1 59.364(14) . . ?
As8 Zn1 As6 83.669(19) . . ?
C55 Zn1 Nb1 165.37(11) . . ?
C55 Zn1 As1 127.56(11) . . ?
C55 Zn1 As6 123.30(11) . . ?
C55 Zn1 As8 106.07(11) . . ?
As1 Zn2 Nb1 60.630(14) . . ?
As1 Zn2 As3 84.522(18) . . ?
As3 Zn2 Nb1 60.059(15) . . ?
As5 Zn2 Nb1 61.310(15) . . ?
As5 Zn2 As1 108.79(2) . . ?
As5 Zn2 As3 99.23(2) . . ?
C64 Zn2 Nb1 173.71(11) . . ?
C64 Zn2 As1 123.85(11) . . ?
C64 Zn2 As3 114.75(10) . . ?
C64 Zn2 As5 118.11(11) . . ?
As4 Zn3 Nb1 61.236(15) . . ?
As4 Zn3 As5 108.77(2) . . ?
As4 Zn3 As7 99.87(2) . . ?
As5 Zn3 Nb1 60.513(14) . . ?
As5 Zn3 As7 83.252(19) . . ?
As7 Zn3 Nb1 59.853(14) . . ?
C73 Zn3 Nb1 174.35(11) . . ?
C73 Zn3 As4 114.15(11) . . ?
C73 Zn3 As5 125.10(11) . . ?
C73 Zn3 As7 119.69(12) . . ?
As2 Zn4 Nb1 59.793(14) . . ?
As4 Zn4 Nb1 60.797(15) . . ?
As4 Zn4 As2 83.835(19) . . ?
As8 Zn4 Nb1 60.903(15) . . ?
As8 Zn4 As2 97.86(2) . . ?
As8 Zn4 As4 109.84(2) . . ?
C82 Zn4 Nb1 175.91(12) . . ?
C82 Zn4 As2 124.27(12) . . ?
C82 Zn4 As4 117.87(11) . . ?
C82 Zn4 As8 117.43(11) . . ?
O1 K1 O2 61.18(11) . . ?
O1 K1 O3 104.23(11) . . ?
O1 K1 O4 129.84(10) . . ?
O1 K1 O6 128.69(10) . . ?
O1 K1 N1 59.59(11) . . ?
O1 K1 N2 120.08(11) . . ?
O2 K1 O3 149.29(10) . . ?
O2 K1 O6 89.92(9) . . ?
O2 K1 N1 119.76(11) . . ?
O2 K1 N2 59.81(10) . . ?
O3 K1 O6 118.01(9) . . ?
O3 K1 N1 59.44(9) . . ?
O3 K1 N2 121.23(9) . . ?
O4 K1 O2 106.85(9) . . ?
O4 K1 O3 59.85(8) . . ?
O4 K1 O6 97.43(8) . . ?
O4 K1 N1 118.39(10) . . ?
O4 K1 N2 62.30(9) . . ?
O5 K1 O1 91.58(10) . . ?
O5 K1 O2 113.09(10) . . ?
O5 K1 O3 93.07(9) . . ?
O5 K1 O4 133.11(9) . . ?
O5 K1 O6 60.10(8) . . ?
O5 K1 N1 59.50(10) . . ?
O5 K1 N2 120.06(9) . . ?
O6 K1 N1 119.15(10) . . ?
O6 K1 N2 60.49(9) . . ?
N2 K1 N1 179.31(11) . . ?
O7 K2 O8 59.07(9) . . ?
O7 K2 N3 60.62(10) . . ?
O7 K2 N4 117.88(9) . . ?
O8 K2 N3 118.99(10) . . ?
O8 K2 N4 59.60(8) . . ?
O9 K2 O7 99.05(9) . . ?
O9 K2 O8 122.57(9) . . ?
O9 K2 O11 93.96(9) . . ?
O9 K2 N3 59.81(9) . . ?
O9 K2 N4 121.36(9) . . ?
O10 K2 O7 138.39(9) . . ?
O10 K2 O8 99.40(9) . . ?
O10 K2 O9 60.73(8) . . ?
O10 K2 O11 116.83(9) . . ?
O10 K2 O12 95.88(8) . . ?
O10 K2 N3 119.89(10) . . ?
O10 K2 N4 61.44(9) . . ?
O11 K2 O7 99.41(9) . . ?
O11 K2 O8 138.45(9) . . ?
O11 K2 N3 60.29(9) . . ?
O11 K2 N4 120.13(9) . . ?
O12 K2 O7 120.94(9) . . ?
O12 K2 O8 98.98(8) . . ?
O12 K2 O9 133.75(9) . . ?
O12 K2 O11 59.69(8) . . ?
O12 K2 N3 119.01(9) . . ?
O12 K2 N4 61.14(8) . . ?
N4 K2 N3 178.44(10) . . ?
O13 K3 O14 59.40(9) . . ?
O13 K3 O16 118.69(9) . . ?
O13 K3 N5 60.31(8) . . ?
O13 K3 N6 117.07(10) . . ?
O14 K3 N5 118.93(9) . . ?
O14 K3 N6 58.53(10) . . ?
O15 K3 O13 94.67(8) . . ?
O15 K3 O14 131.88(11) . . ?
O15 K3 O16 59.85(9) . . ?
O15 K3 O17 103.73(9) . . ?
O15 K3 O18 127.12(9) . . ?
O15 K3 N5 61.53(8) . . ?
O15 K3 N6 119.26(13) . . ?
O16 K3 O14 95.65(10) . . ?
O16 K3 N5 121.00(9) . . ?
O16 K3 N6 59.54(14) . . ?
O17 K3 O13 96.89(9) . . ?
O17 K3 O14 118.09(11) . . ?
O17 K3 O16 140.61(9) . . ?
O17 K3 N5 61.20(9) . . ?
O17 K3 N6 120.27(14) . . ?
O18 K3 O13 134.76(9) . . ?
O18 K3 O14 95.24(10) . . ?
O18 K3 O16 99.16(11) . . ?
O18 K3 O17 60.45(11) . . ?
O18 K3 N5 121.05(12) . . ?
O18 K3 N6 60.79(15) . . ?
N5 K3 N6 177.36(11) . . ?
C2 O1 K1 123.9(3) . . ?
C3 O1 K1 112.5(3) . . ?
C3 O1 C2 112.2(4) . . ?
C4 O2 K1 113.7(3) . . ?
C5 O2 K1 114.7(3) . . ?
C5 O2 C4 111.1(4) . . ?
C8 O3 K1 116.5(3) . . ?
C8 O3 C9 109.4(3) . . ?
C9 O3 K1 113.0(2) . . ?
C10 O4 K1 117.4(2) . . ?
C11 O4 K1 116.4(2) . . ?
C11 O4 C10 111.2(3) . . ?
C14 O5 K1 122.3(2) . . ?
C15 O5 K1 118.9(2) . . ?
C15 O5 C14 112.5(3) . . ?
C16 O6 K1 107.7(2) . . ?
C17 O6 K1 114.3(2) . . ?
C17 O6 C16 110.4(3) . . ?
C26 O7 K2 115.6(3) . . ?
C26 O7 C27 110.7(3) . . ?
C27 O7 K2 115.2(2) . . ?
C28 O8 K2 116.0(2) . . ?
C29 O8 K2 119.2(2) . . ?
C29 O8 C28 111.1(3) . . ?
C20 O9 K2 119.3(2) . . ?
C20 O9 C21 111.9(4) . . ?
C21 O9 K2 113.8(2) . . ?
C22 O10 K2 115.3(2) . . ?
C23 O10 K2 117.7(2) . . ?
C23 O10 C22 110.2(3) . . ?
C32 O11 K2 115.8(2) . . ?
C33 O11 K2 117.9(2) . . ?
C33 O11 C32 111.1(3) . . ?
C34 O12 K2 113.4(2) . . ?
C34 O12 C35 110.9(3) . . ?
C35 O12 K2 118.2(2) . . ?
C38 O13 K3 114.6(2) . . ?
C38 O13 C39 109.9(3) . . ?
C39 O13 K3 112.3(2) . . ?
C40 O14 K3 114.1(3) . . ?
C40 O14 C41 110.8(4) . . ?
C41 O14 K3 116.4(3) . . ?
C44 O15 K3 121.0(2) . . ?
C45 O15 K3 121.8(2) . . ?
C45 O15 C44 112.6(3) . . ?
C46 O16 K3 107.2(2) . . ?
C47 O16 K3 114.6(4) . . ?
C47 O16 C46 109.5(3) . . ?
C50 O17 K3 113.3(2) . . ?
C51 O17 K3 112.4(3) . . ?
C51 O17 C50 110.0(4) . . ?
C52 O18 K3 114.9(3) . . ?
C53 O18 K3 115.5(4) . . ?
C53 O18 C52 112.8(5) . . ?
C1 N1 K1 106.2(3) . . ?
C1 N1 C7 110.2(4) . . ?
C1 N1 C13 111.3(4) . . ?
C7 N1 K1 110.1(3) . . ?
C7 N1 C13 111.3(4) . . ?
C13 N1 K1 107.5(3) . . ?
C6 N2 K1 112.0(3) . . ?
C12 N2 K1 106.0(2) . . ?
C12 N2 C6 109.3(3) . . ?
C12 N2 C18 111.0(3) . . ?
C18 N2 K1 109.7(2) . . ?
C18 N2 C6 108.9(3) . . ?
C19 N3 K2 109.4(2) . . ?
C19 N3 C25 110.1(4) . . ?
C19 N3 C31 109.6(4) . . ?
C25 N3 K2 108.7(3) . . ?
C25 N3 C31 109.0(4) . . ?
C31 N3 K2 110.1(2) . . ?
C24 N4 K2 108.3(2) . . ?
C30 N4 K2 110.9(2) . . ?
C30 N4 C24 109.0(3) . . ?
C30 N4 C36 109.6(3) . . ?
C36 N4 K2 108.3(2) . . ?
C36 N4 C24 110.8(3) . . ?
C37 N5 K3 110.7(2) . . ?
C43 N5 K3 106.2(2) . . ?
C43 N5 C37 110.7(3) . . ?
C43 N5 C49 109.7(3) . . ?
C49 N5 K3 109.7(2) . . ?
C49 N5 C37 109.8(3) . . ?
C42 N6 K3 110.4(3) . . ?
C48 N6 K3 109.3(3) . . ?
C48 N6 C42 110.5(6) . . ?
C48 N6 C54 110.1(5) . . ?
C54 N6 K3 106.7(4) . . ?
C54 N6 C42 109.8(5) . . ?
H7C N7 H7D 120.0 . . ?
C91 N7 H7C 120.0 . . ?
C91 N7 H7D 120.0 . . ?
H8C N8 H8D 120.0 . . ?
C92 N8 H8C 120.0 . . ?
C92 N8 H8D 120.0 . . ?
H9C N9 H9D 120.0 . . ?
C93 N9 H9C 120.0 . . ?
C93 N9 H9D 120.0 . . ?
H10C N10 H10D 120.0 . . ?
C94 N10 H10C 120.0 . . ?
C94 N10 H10D 120.0 . . ?
H10E N10' H10F 120.0 . . ?
C94' N10' H10E 120.0 . . ?
C94' N10' H10F 120.0 . . ?
N1 C1 H1A 108.4 . . ?
N1 C1 H1B 108.4 . . ?
N1 C1 C2 115.4(5) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
O1 C2 C1 110.1(4) . . ?
O1 C2 H2A 109.6 . . ?
O1 C2 H2B 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
O1 C3 H3A 109.8 . . ?
O1 C3 H3B 109.8 . . ?
O1 C3 C4 109.4(5) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
O2 C4 C3 109.7(5) . . ?
O2 C4 H4A 109.7 . . ?
O2 C4 H4B 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 C6 110.8(4) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N2 C6 C5 115.1(4) . . ?
N2 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 H7A 108.6 . . ?
N1 C7 H7B 108.6 . . ?
N1 C7 C8 114.4(4) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
O3 C8 C7 109.3(4) . . ?
O3 C8 H8A 109.8 . . ?
O3 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
O3 C9 H9A 109.8 . . ?
O3 C9 H9B 109.8 . . ?
O3 C9 C10 109.5(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O4 C10 C9 109.1(3) . . ?
O4 C10 H10A 109.9 . . ?
O4 C10 H10B 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O4 C11 H11A 109.8 . . ?
O4 C11 H11B 109.8 . . ?
O4 C11 C12 109.3(3) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N2 C12 C11 114.5(3) . . ?
N2 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
N1 C13 C14 114.2(4) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
O5 C14 C13 107.9(4) . . ?
O5 C14 H14A 110.1 . . ?
O5 C14 H14B 110.1 . . ?
C13 C14 H14A 110.1 . . ?
C13 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
O5 C15 H15A 110.0 . . ?
O5 C15 H15B 110.0 . . ?
O5 C15 C16 108.4(3) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
O6 C16 C15 109.5(3) . . ?
O6 C16 H16A 109.8 . . ?
O6 C16 H16B 109.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
O6 C17 H17A 109.9 . . ?
O6 C17 H17B 109.9 . . ?
O6 C17 C18 109.1(3) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
N2 C18 C17 112.7(3) . . ?
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 113.9(4) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
O9 C20 C19 108.6(4) . . ?
O9 C20 H20A 110.0 . . ?
O9 C20 H20B 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.3 . . ?
O9 C21 H21A 109.8 . . ?
O9 C21 H21B 109.8 . . ?
O9 C21 C22 109.4(4) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O10 C22 C21 109.2(3) . . ?
O10 C22 H22A 109.8 . . ?
O10 C22 H22B 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
O10 C23 H23A 109.7 . . ?
O10 C23 H23B 109.7 . . ?
O10 C23 C24 109.6(3) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.7 . . ?
C24 C23 H23B 109.7 . . ?
N4 C24 C23 113.8(3) . . ?
N4 C24 H24A 108.8 . . ?
N4 C24 H24B 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
N3 C25 H25A 108.8 . . ?
N3 C25 H25B 108.8 . . ?
N3 C25 C26 113.7(4) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
O7 C26 C25 109.5(4) . . ?
O7 C26 H26A 109.8 . . ?
O7 C26 H26B 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
O7 C27 H27A 109.7 . . ?
O7 C27 H27B 109.7 . . ?
O7 C27 C28 110.0(4) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
O8 C28 C27 109.0(4) . . ?
O8 C28 H28A 109.9 . . ?
O8 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O8 C29 H29A 109.9 . . ?
O8 C29 H29B 109.9 . . ?
O8 C29 C30 108.7(3) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
N4 C30 C29 113.3(3) . . ?
N4 C30 H30A 108.9 . . ?
N4 C30 H30B 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
N3 C31 H31A 108.9 . . ?
N3 C31 H31B 108.9 . . ?
N3 C31 C32 113.4(4) . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
O11 C32 C31 109.1(3) . . ?
O11 C32 H32A 109.9 . . ?
O11 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
O11 C33 H33A 109.9 . . ?
O11 C33 H33B 109.9 . . ?
O11 C33 C34 109.0(3) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O12 C34 C33 109.8(3) . . ?
O12 C34 H34A 109.7 . . ?
O12 C34 H34B 109.7 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
O12 C35 H35A 109.7 . . ?
O12 C35 H35B 109.7 . . ?
O12 C35 C36 109.8(3) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
N4 C36 C35 113.8(3) . . ?
N4 C36 H36A 108.8 . . ?
N4 C36 H36B 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N5 C37 H37A 109.0 . . ?
N5 C37 H37B 109.0 . . ?
N5 C37 C38 112.8(3) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
O13 C38 C37 109.4(3) . . ?
O13 C38 H38A 109.8 . . ?
O13 C38 H38B 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
O13 C39 H39A 109.7 . . ?
O13 C39 H39B 109.7 . . ?
O13 C39 C40 109.8(4) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
O14 C40 C39 109.0(4) . . ?
O14 C40 H40A 109.9 . . ?
O14 C40 H40B 109.9 . . ?
C39 C40 H40A 109.9 . . ?
C39 C40 H40B 109.9 . . ?
H40A C40 H40B 108.3 . . ?
O14 C41 H41A 110.2 . . ?
O14 C41 H41B 110.2 . . ?
O14 C41 C42 107.8(6) . . ?
H41A C41 H41B 108.5 . . ?
C42 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
N6 C42 C41 112.9(5) . . ?
N6 C42 H42A 109.0 . . ?
N6 C42 H42B 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N5 C43 H43A 108.7 . . ?
N5 C43 H43B 108.7 . . ?
N5 C43 C44 114.4(3) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
O15 C44 C43 108.4(3) . . ?
O15 C44 H44A 110.0 . . ?
O15 C44 H44B 110.0 . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O15 C45 H45A 110.0 . . ?
O15 C45 H45B 110.0 . . ?
O15 C45 C46 108.3(4) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
O16 C46 C45 109.2(3) . . ?
O16 C46 H46A 109.8 . . ?
O16 C46 H46B 109.8 . . ?
C45 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
O16 C47 H47A 109.9 . . ?
O16 C47 H47B 109.9 . . ?
O16 C47 C48 108.7(4) . . ?
H47A C47 H47B 108.3 . . ?
C48 C47 H47A 109.9 . . ?
C48 C47 H47B 109.9 . . ?
N6 C48 C47 114.6(5) . . ?
N6 C48 H48A 108.6 . . ?
N6 C48 H48B 108.6 . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
N5 C49 H49A 108.8 . . ?
N5 C49 H49B 108.8 . . ?
N5 C49 C50 113.7(3) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
O17 C50 C49 109.7(3) . . ?
O17 C50 H50A 109.7 . . ?
O17 C50 H50B 109.7 . . ?
C49 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
O17 C51 H51A 110.0 . . ?
O17 C51 H51B 110.0 . . ?
O17 C51 C52 108.7(4) . . ?
H51A C51 H51B 108.3 . . ?
C52 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
O18 C52 C51 110.0(4) . . ?
O18 C52 H52A 109.7 . . ?
O18 C52 H52B 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
O18 C53 H53A 109.6 . . ?
O18 C53 H53B 109.6 . . ?
O18 C53 C54 110.4(5) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
N6 C54 C53 113.6(5) . . ?
N6 C54 H54A 108.8 . . ?
N6 C54 H54B 108.8 . . ?
C53 C54 H54A 108.8 . . ?
C53 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C56 C55 Zn1 126.1(3) . . ?
C56 C55 C62 116.9(3) . . ?
C62 C55 Zn1 116.5(3) . . ?
C55 C56 C57 120.9(3) . . ?
C55 C56 C58 120.7(4) . . ?
C58 C56 C57 118.4(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58 118.9 . . ?
C59 C58 C56 122.1(4) . . ?
C59 C58 H58 118.9 . . ?
C58 C59 C60 121.6(4) . . ?
C58 C59 C61 117.8(4) . . ?
C61 C59 C60 120.6(4) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61 119.5 . . ?
C62 C61 C59 121.0(4) . . ?
C62 C61 H61 119.5 . . ?
C55 C62 C63 119.5(3) . . ?
C61 C62 C55 121.4(4) . . ?
C61 C62 C63 119.1(4) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 Zn2 119.0(3) . . ?
C71 C64 Zn2 124.2(3) . . ?
C71 C64 C65 116.8(4) . . ?
C64 C65 C66 120.0(4) . . ?
C67 C65 C64 120.8(4) . . ?
C67 C65 C66 119.2(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67 118.9 . . ?
C65 C67 C68 122.2(4) . . ?
C68 C67 H67 118.9 . . ?
C67 C68 C69 122.0(4) . . ?
C70 C68 C67 117.2(4) . . ?
C70 C68 C69 120.8(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70 119.1 . . ?
C68 C70 C71 121.8(4) . . ?
C71 C70 H70 119.1 . . ?
C64 C71 C72 121.5(3) . . ?
C70 C71 C64 121.2(4) . . ?
C70 C71 C72 117.3(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 Zn3 122.1(3) . . ?
C80 C73 Zn3 121.0(3) . . ?
C80 C73 C74 116.8(3) . . ?
C73 C74 C75 120.8(4) . . ?
C76 C74 C73 121.4(4) . . ?
C76 C74 C75 117.8(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76 119.3 . . ?
C77 C76 C74 121.5(4) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 C78 121.2(4) . . ?
C79 C77 C76 117.3(4) . . ?
C79 C77 C78 121.5(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79 118.8 . . ?
C77 C79 C80 122.4(4) . . ?
C80 C79 H79 118.8 . . ?
C73 C80 C81 120.6(3) . . ?
C79 C80 C73 120.6(4) . . ?
C79 C80 C81 118.7(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 Zn4 124.3(3) . . ?
C83 C82 C89 117.2(4) . . ?
C89 C82 Zn4 118.5(3) . . ?
C82 C83 C84 120.5(3) . . ?
C85 C83 C82 120.8(4) . . ?
C85 C83 C84 118.8(4) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85 119.2 . . ?
C86 C85 C83 121.6(4) . . ?
C86 C85 H85 119.2 . . ?
C85 C86 C87 121.0(4) . . ?
C88 C86 C85 117.6(4) . . ?
C88 C86 C87 121.4(4) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88 119.2 . . ?
C86 C88 C89 121.6(4) . . ?
C89 C88 H88 119.2 . . ?
C82 C89 C90 119.8(4) . . ?
C88 C89 C82 121.1(4) . . ?
C88 C89 C90 119.2(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N7 C91 H91A 109.6 . . ?
N7 C91 H91B 109.6 . . ?
N7 C91 C92 110.1(4) . . ?
H91A C91 H91B 108.1 . . ?
C92 C91 H91A 109.6 . . ?
C92 C91 H91B 109.6 . . ?
N8 C92 C91 113.8(5) . . ?
N8 C92 H92A 108.8 . . ?
N8 C92 H92B 108.8 . . ?
C91 C92 H92A 108.8 . . ?
C91 C92 H92B 108.8 . . ?
H92A C92 H92B 107.7 . . ?
N9 C93 H93 122.2 . . ?
N9 C93 H93A 121.1 . . ?
C94 C93 N9 115.6(9) . . ?
C94 C93 H93 122.2 . . ?
C94' C93 N9 117.9(16) . . ?
C94' C93 H93A 121.1 . . ?
N10 C94 H94A 108.9 . . ?
N10 C94 H94B 108.9 . . ?
C93 C94 N10 113.5(11) . . ?
C93 C94 H94A 108.9 . . ?
C93 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
N10' C94' C93 144(4) . . ?
N10' C94' H94C 101.0 . . ?
N10' C94' H94D 101.0 . . ?
C93 C94' H94C 101.0 . . ?
C93 C94' H94D 101.0 . . ?
H94C C94' H94D 104.4 . . ?
C96 C95 H95 120.2 . . ?
C96 C95 C101 119.5(8) . . ?
C101 C95 H95 120.2 . . ?
C95 C96 H96 120.7 . . ?
C95 C96 C97 118.5(9) . . ?
C97 C96 H96 120.7 . . ?
C96 C97 H97 120.1 . . ?
C98 C97 C96 119.8(8) . . ?
C98 C97 H97 120.1 . . ?
C97 C98 H98 119.0 . . ?
C97 C98 C99 122.1(8) . . ?
C99 C98 H98 119.0 . . ?
C98 C99 C100 123.2(8) . . ?
C101 C99 C98 119.3(8) . . ?
C101 C99 C100 117.5(10) . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C95 C101 H101 119.7 . . ?
C99 C101 C95 120.7(9) . . ?
C99 C101 H101 119.7 . . ?
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
Nb1 As1 2.7286(5) . ?
Nb1 As2 2.7281(5) . ?
Nb1 As3 2.7199(5) . ?
Nb1 As4 2.7206(5) . ?
Nb1 As5 2.7287(5) . ?
Nb1 As6 2.7255(5) . ?
Nb1 As7 2.7224(5) . ?
Nb1 As8 2.6869(5) . ?
Nb1 Zn1 2.7930(5) . ?
Nb1 Zn2 2.7957(6) . ?
Nb1 Zn3 2.7928(5) . ?
Nb1 Zn4 2.7780(6) . ?
As1 As2 2.4419(5) . ?
As1 Zn1 2.4974(6) . ?
As1 Zn2 2.5997(6) . ?
As2 As3 2.4193(5) . ?
As2 Zn4 2.6933(6) . ?
As3 As4 2.4185(6) . ?
As3 Zn2 2.6318(6) . ?
As4 Zn3 2.5304(6) . ?
As4 Zn4 2.5889(6) . ?
As5 As6 2.4234(6) . ?
As5 Zn2 2.5386(6) . ?
As5 Zn3 2.6141(6) . ?
As6 As7 2.4260(6) . ?
As6 Zn1 2.6612(6) . ?
As7 As8 2.4277(6) . ?
As7 Zn3 2.6593(6) . ?
As8 Zn1 2.6251(6) . ?
As8 Zn4 2.5030(6) . ?
Zn1 C55 2.003(4) . ?
Zn2 C64 2.010(4) . ?
Zn3 C73 2.007(4) . ?
Zn4 C82 2.003(4) . ?
K1 O1 2.772(3) . ?
K1 O2 2.833(3) . ?
K1 O3 2.881(3) . ?
K1 O4 2.782(3) . ?
K1 O5 2.770(3) . ?
K1 O6 2.884(3) . ?
K1 N1 3.055(4) . ?
K1 N2 2.990(3) . ?
K2 O7 2.853(3) . ?
K2 O8 2.861(3) . ?
K2 O9 2.829(3) . ?
K2 O10 2.772(3) . ?
K2 O11 2.833(3) . ?
K2 O12 2.819(3) . ?
K2 N3 3.020(4) . ?
K2 N4 2.985(3) . ?
K3 O13 2.880(3) . ?
K3 O14 2.911(3) . ?
K3 O15 2.705(3) . ?
K3 O16 2.898(4) . ?
K3 O17 2.839(3) . ?
K3 O18 2.810(4) . ?
K3 N5 2.985(3) . ?
K3 N6 3.079(5) . ?
O1 C2 1.433(7) . ?
O1 C3 1.421(7) . ?
O2 C4 1.420(6) . ?
O2 C5 1.418(6) . ?
O3 C8 1.418(5) . ?
O3 C9 1.434(5) . ?
O4 C10 1.426(5) . ?
O4 C11 1.425(5) . ?
O5 C14 1.422(5) . ?
O5 C15 1.422(5) . ?
O6 C16 1.427(5) . ?
O6 C17 1.426(5) . ?
O7 C26 1.422(5) . ?
O7 C27 1.425(6) . ?
O8 C28 1.427(5) . ?
O8 C29 1.424(5) . ?
O9 C20 1.420(5) . ?
O9 C21 1.424(5) . ?
O10 C22 1.435(5) . ?
O10 C23 1.420(5) . ?
O11 C32 1.429(5) . ?
O11 C33 1.418(5) . ?
O12 C34 1.435(5) . ?
O12 C35 1.436(5) . ?
O13 C38 1.422(5) . ?
O13 C39 1.429(5) . ?
O14 C40 1.426(5) . ?
O14 C41 1.430(7) . ?
O15 C44 1.420(5) . ?
O15 C45 1.418(5) . ?
O16 C46 1.429(5) . ?
O16 C47 1.425(6) . ?
O17 C50 1.431(6) . ?
O17 C51 1.427(5) . ?
O18 C52 1.428(8) . ?
O18 C53 1.427(7) . ?
N1 C1 1.461(7) . ?
N1 C7 1.464(6) . ?
N1 C13 1.467(6) . ?
N2 C6 1.472(5) . ?
N2 C12 1.467(5) . ?
N2 C18 1.468(5) . ?
N3 C19 1.469(6) . ?
N3 C25 1.474(6) . ?
N3 C31 1.474(6) . ?
N4 C24 1.478(5) . ?
N4 C30 1.476(5) . ?
N4 C36 1.477(5) . ?
N5 C37 1.472(5) . ?
N5 C43 1.464(5) . ?
N5 C49 1.469(5) . ?
N6 C42 1.478(7) . ?
N6 C48 1.455(10) . ?
N6 C54 1.461(9) . ?
N7 H7C 0.8600 . ?
N7 H7D 0.8600 . ?
N7 C91 1.455(6) . ?
N8 H8C 0.8600 . ?
N8 H8D 0.8600 . ?
N8 C92 1.432(7) . ?
N9 H9C 0.8600 . ?
N9 H9D 0.8600 . ?
N9 C93 1.458(10) . ?
N10 H10C 0.8600 . ?
N10 H10D 0.8600 . ?
N10 C94 1.492(17) . ?
N10' H10E 0.8600 . ?
N10' H10F 0.8600 . ?
N10' C94' 1.14(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.487(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.498(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.472(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.509(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.492(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.517(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.493(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.506(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.494(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.509(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.506(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.484(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.512(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.510(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.503(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.508(6) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.509(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.485(7) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.503(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.510(5) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.496(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.513(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.502(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.484(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.497(11) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.396(5) . ?
C55 C62 1.419(5) . ?
C56 C57 1.510(6) . ?
C56 C58 1.400(5) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58 0.9300 . ?
C58 C59 1.381(6) . ?
C59 C60 1.516(6) . ?
C59 C61 1.393(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C61 C62 1.391(5) . ?
C62 C63 1.500(6) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.416(5) . ?
C64 C71 1.411(5) . ?
C65 C66 1.504(5) . ?
C65 C67 1.396(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67 0.9300 . ?
C67 C68 1.396(6) . ?
C68 C69 1.513(6) . ?
C68 C70 1.392(6) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70 0.9300 . ?
C70 C71 1.398(6) . ?
C71 C72 1.506(5) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 C74 1.409(6) . ?
C73 C80 1.409(6) . ?
C74 C75 1.515(6) . ?
C74 C76 1.401(6) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76 0.9300 . ?
C76 C77 1.394(6) . ?
C77 C78 1.511(6) . ?
C77 C79 1.384(6) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79 0.9300 . ?
C79 C80 1.404(5) . ?
C80 C81 1.502(6) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 C83 1.410(5) . ?
C82 C89 1.412(5) . ?
C83 C84 1.510(5) . ?
C83 C85 1.401(5) . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85 0.9300 . ?
C85 C86 1.399(6) . ?
C86 C87 1.511(6) . ?
C86 C88 1.389(6) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88 0.9300 . ?
C88 C89 1.398(6) . ?
C89 C90 1.516(6) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 C92 1.513(8) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 H93 0.9300 . ?
C93 H93A 0.9300 . ?
C93 C94 1.390(13) . ?
C93 C94' 1.37(4) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94' H94C 0.9700 . ?
C94' H94D 0.9700 . ?
C95 H95 0.9300 . ?
C95 C96 1.370(11) . ?
C95 C101 1.433(13) . ?
C96 H96 0.9300 . ?
C96 C97 1.430(12) . ?
C97 H97 0.9300 . ?
C97 C98 1.366(12) . ?
C98 H98 0.9300 . ?
C98 C99 1.367(11) . ?
C99 C100 1.463(12) . ?
C99 C101 1.361(11) . ?
C100 H10G 0.9600 . ?
C100 H10H 0.9600 . ?
C100 H10I 0.9600 . ?
C101 H101 0.9300 . ?
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
Zn1 C55 C56 C57 -10.4(5) . . . . ?
Zn1 C55 C56 C58 168.7(3) . . . . ?
Zn1 C55 C62 C61 -170.0(3) . . . . ?
Zn1 C55 C62 C63 7.3(5) . . . . ?
Zn2 C64 C65 C66 -4.5(5) . . . . ?
Zn2 C64 C65 C67 175.8(3) . . . . ?
Zn2 C64 C71 C70 -176.3(3) . . . . ?
Zn2 C64 C71 C72 2.9(5) . . . . ?
Zn3 C73 C74 C75 -0.3(6) . . . . ?
Zn3 C73 C74 C76 -178.1(3) . . . . ?
Zn3 C73 C80 C79 177.9(3) . . . . ?
Zn3 C73 C80 C81 -0.2(5) . . . . ?
Zn4 C82 C83 C84 3.7(5) . . . . ?
Zn4 C82 C83 C85 -176.8(3) . . . . ?
Zn4 C82 C89 C88 177.8(3) . . . . ?
Zn4 C82 C89 C90 -1.5(5) . . . . ?
K1 O1 C2 C1 -31.9(7) . . . . ?
K1 O1 C3 C4 55.0(6) . . . . ?
K1 O2 C4 C3 42.7(6) . . . . ?
K1 O2 C5 C6 -56.9(5) . . . . ?
K1 O3 C8 C7 -53.6(5) . . . . ?
K1 O3 C9 C10 48.4(4) . . . . ?
K1 O4 C10 C9 47.5(4) . . . . ?
K1 O4 C11 C12 -48.1(4) . . . . ?
K1 O5 C14 C13 -46.0(4) . . . . ?
K1 O5 C15 C16 37.1(4) . . . . ?
K1 O6 C16 C15 59.9(3) . . . . ?
K1 O6 C17 C18 -52.8(4) . . . . ?
K1 N1 C1 C2 -51.0(5) . . . . ?
K1 N1 C7 C8 -40.1(5) . . . . ?
K1 N1 C13 C14 -46.6(4) . . . . ?
K1 N2 C6 C5 -29.6(5) . . . . ?
K1 N2 C12 C11 -47.3(4) . . . . ?
K1 N2 C18 C17 -45.8(4) . . . . ?
K2 O7 C26 C25 52.4(4) . . . . ?
K2 O7 C27 C28 -49.1(4) . . . . ?
K2 O8 C28 C27 -46.5(4) . . . . ?
K2 O8 C29 C30 45.8(4) . . . . ?
K2 O9 C20 C19 48.0(5) . . . . ?
K2 O9 C21 C22 -47.6(4) . . . . ?
K2 O10 C22 C21 -48.8(4) . . . . ?
K2 O10 C23 C24 49.6(4) . . . . ?
K2 O11 C32 C31 55.2(4) . . . . ?
K2 O11 C33 C34 -38.9(4) . . . . ?
K2 O12 C34 C33 -54.4(4) . . . . ?
K2 O12 C35 C36 43.9(4) . . . . ?
K2 N3 C19 C20 44.8(5) . . . . ?
K2 N3 C25 C26 43.7(4) . . . . ?
K2 N3 C31 C32 39.8(4) . . . . ?
K2 N4 C24 C23 43.1(4) . . . . ?
K2 N4 C30 C29 46.0(4) . . . . ?
K2 N4 C36 C35 47.9(4) . . . . ?
K3 O13 C38 C37 53.4(4) . . . . ?
K3 O13 C39 C40 -54.7(4) . . . . ?
K3 O14 C40 C39 -46.1(5) . . . . ?
K3 O14 C41 C42 56.2(6) . . . . ?
K3 O15 C44 C43 44.2(4) . . . . ?
K3 O15 C45 C46 -34.6(4) . . . . ?
K3 O16 C46 C45 -59.1(4) . . . . ?
K3 O16 C47 C48 56.7(6) . . . . ?
K3 O17 C50 C49 56.0(4) . . . . ?
K3 O17 C51 C52 -52.8(4) . . . . ?
K3 O18 C52 C51 -45.7(4) . . . . ?
K3 O18 C53 C54 53.9(5) . . . . ?
K3 N5 C37 C38 42.9(4) . . . . ?
K3 N5 C43 C44 47.4(3) . . . . ?
K3 N5 C49 C50 39.6(4) . . . . ?
K3 N6 C42 C41 42.9(8) . . . . ?
K3 N6 C48 C47 40.2(6) . . . . ?
K3 N6 C54 C53 43.6(5) . . . . ?
O1 C3 C4 O2 -66.4(7) . . . . ?
O2 C5 C6 N2 58.4(6) . . . . ?
O3 C9 C10 O4 -63.9(4) . . . . ?
O4 C11 C12 N2 67.3(5) . . . . ?
O5 C15 C16 O6 -66.4(4) . . . . ?
O6 C17 C18 N2 68.6(4) . . . . ?
O7 C27 C28 O8 63.5(5) . . . . ?
O8 C29 C30 N4 -61.9(4) . . . . ?
O9 C21 C22 O10 64.5(4) . . . . ?
O10 C23 C24 N4 -63.7(4) . . . . ?
O11 C33 C34 O12 61.8(5) . . . . ?
O12 C35 C36 N4 -63.5(4) . . . . ?
O13 C39 C40 O14 68.8(5) . . . . ?
O14 C41 C42 N6 -67.3(8) . . . . ?
O15 C45 C46 O16 63.8(4) . . . . ?
O16 C47 C48 N6 -67.3(7) . . . . ?
O17 C51 C52 O18 66.7(5) . . . . ?
O18 C53 C54 N6 -68.5(6) . . . . ?
N1 C1 C2 O1 57.7(7) . . . . ?
N1 C7 C8 O3 64.2(6) . . . . ?
N1 C13 C14 O5 62.6(5) . . . . ?
N3 C19 C20 O9 -63.0(6) . . . . ?
N3 C25 C26 O7 -66.7(5) . . . . ?
N3 C31 C32 O11 -64.8(5) . . . . ?
N5 C37 C38 O13 -66.4(4) . . . . ?
N5 C43 C44 O15 -63.0(4) . . . . ?
N5 C49 C50 O17 -66.4(4) . . . . ?
N7 C91 C92 N8 -60.9(6) . . . . ?
N9 C93 C94 N10 66.6(14) . . . . ?
N9 C93 C94' N10' -45(6) . . . . ?
C1 N1 C7 C8 76.7(5) . . . . ?
C1 N1 C13 C14 -162.5(4) . . . . ?
C2 O1 C3 C4 -159.9(5) . . . . ?
C3 O1 C2 C1 -172.5(5) . . . . ?
C4 O2 C5 C6 172.4(5) . . . . ?
C5 O2 C4 C3 173.9(5) . . . . ?
C6 N2 C12 C11 -168.2(4) . . . . ?
C6 N2 C18 C17 77.1(4) . . . . ?
C7 N1 C1 C2 -170.3(4) . . . . ?
C7 N1 C13 C14 74.1(5) . . . . ?
C8 O3 C9 C10 179.9(4) . . . . ?
C9 O3 C8 C7 176.7(4) . . . . ?
C10 O4 C11 C12 173.9(3) . . . . ?
C11 O4 C10 C9 -174.9(3) . . . . ?
C12 N2 C6 C5 87.5(5) . . . . ?
C12 N2 C18 C17 -162.5(3) . . . . ?
C13 N1 C1 C2 65.7(6) . . . . ?
C13 N1 C7 C8 -159.3(4) . . . . ?
C14 O5 C15 C16 -170.2(3) . . . . ?
C15 O5 C14 C13 162.2(3) . . . . ?
C16 O6 C17 C18 -174.4(3) . . . . ?
C17 O6 C16 C15 -174.7(3) . . . . ?
C18 N2 C6 C5 -151.1(4) . . . . ?
C18 N2 C12 C11 71.7(4) . . . . ?
C19 N3 C25 C26 -76.1(5) . . . . ?
C19 N3 C31 C32 160.1(4) . . . . ?
C20 O9 C21 C22 173.4(4) . . . . ?
C21 O9 C20 C19 -175.5(4) . . . . ?
C22 O10 C23 C24 -175.4(3) . . . . ?
C23 O10 C22 C21 175.0(3) . . . . ?
C24 N4 C30 C29 165.1(3) . . . . ?
C24 N4 C36 C35 -70.6(4) . . . . ?
C25 N3 C19 C20 164.2(4) . . . . ?
C25 N3 C31 C32 -79.4(5) . . . . ?
C26 O7 C27 C28 177.3(4) . . . . ?
C27 O7 C26 C25 -174.2(4) . . . . ?
C28 O8 C29 C30 -175.2(3) . . . . ?
C29 O8 C28 C27 173.1(4) . . . . ?
C30 N4 C24 C23 -77.6(4) . . . . ?
C30 N4 C36 C35 169.1(3) . . . . ?
C31 N3 C19 C20 -75.9(5) . . . . ?
C31 N3 C25 C26 163.7(4) . . . . ?
C32 O11 C33 C34 -176.0(4) . . . . ?
C33 O11 C32 C31 -166.7(4) . . . . ?
C34 O12 C35 C36 177.3(3) . . . . ?
C35 O12 C34 C33 169.8(3) . . . . ?
C36 N4 C24 C23 161.7(3) . . . . ?
C36 N4 C30 C29 -73.5(4) . . . . ?
C37 N5 C43 C44 -72.8(4) . . . . ?
C37 N5 C49 C50 161.5(3) . . . . ?
C38 O13 C39 C40 176.4(4) . . . . ?
C39 O13 C38 C37 -178.9(3) . . . . ?
C40 O14 C41 C42 -171.1(5) . . . . ?
C41 O14 C40 C39 -179.9(4) . . . . ?
C42 N6 C48 C47 161.9(5) . . . . ?
C42 N6 C54 C53 -76.0(6) . . . . ?
C43 N5 C37 C38 160.4(3) . . . . ?
C43 N5 C49 C50 -76.7(4) . . . . ?
C44 O15 C45 C46 169.3(3) . . . . ?
C45 O15 C44 C43 -159.5(3) . . . . ?
C46 O16 C47 C48 177.2(5) . . . . ?
C47 O16 C46 C45 176.1(4) . . . . ?
C48 N6 C42 C41 -78.1(7) . . . . ?
C48 N6 C54 C53 162.1(5) . . . . ?
C49 N5 C37 C38 -78.4(4) . . . . ?
C49 N5 C43 C44 165.9(3) . . . . ?
C50 O17 C51 C52 180.0(4) . . . . ?
C51 O17 C50 C49 -177.3(3) . . . . ?
C52 O18 C53 C54 -171.1(4) . . . . ?
C53 O18 C52 C51 179.1(4) . . . . ?
C54 N6 C42 C41 160.2(7) . . . . ?
C54 N6 C48 C47 -76.7(6) . . . . ?
C55 C56 C58 C59 0.3(6) . . . . ?
C56 C55 C62 C61 2.3(5) . . . . ?
C56 C55 C62 C63 179.5(3) . . . . ?
C56 C58 C59 C60 -174.6(4) . . . . ?
C56 C58 C59 C61 2.6(6) . . . . ?
C57 C56 C58 C59 179.4(4) . . . . ?
C58 C59 C61 C62 -3.0(6) . . . . ?
C59 C61 C62 C55 0.6(6) . . . . ?
C59 C61 C62 C63 -176.7(4) . . . . ?
C60 C59 C61 C62 174.2(4) . . . . ?
C62 C55 C56 C57 178.2(4) . . . . ?
C62 C55 C56 C58 -2.7(5) . . . . ?
C64 C65 C67 C68 0.9(6) . . . . ?
C65 C64 C71 C70 1.3(6) . . . . ?
C65 C64 C71 C72 -179.5(4) . . . . ?
C65 C67 C68 C69 -177.7(4) . . . . ?
C65 C67 C68 C70 0.8(6) . . . . ?
C66 C65 C67 C68 -178.8(4) . . . . ?
C67 C68 C70 C71 -1.5(6) . . . . ?
C68 C70 C71 C64 0.4(6) . . . . ?
C68 C70 C71 C72 -178.8(4) . . . . ?
C69 C68 C70 C71 177.1(4) . . . . ?
C71 C64 C65 C66 177.8(3) . . . . ?
C71 C64 C65 C67 -1.9(5) . . . . ?
C73 C74 C76 C77 0.5(6) . . . . ?
C74 C73 C80 C79 1.4(6) . . . . ?
C74 C73 C80 C81 -176.6(4) . . . . ?
C74 C76 C77 C78 -179.5(4) . . . . ?
C74 C76 C77 C79 1.1(6) . . . . ?
C75 C74 C76 C77 -177.5(4) . . . . ?
C76 C77 C79 C80 -1.4(6) . . . . ?
C77 C79 C80 C73 0.1(6) . . . . ?
C77 C79 C80 C81 178.2(4) . . . . ?
C78 C77 C79 C80 179.2(4) . . . . ?
C80 C73 C74 C75 176.2(4) . . . . ?
C80 C73 C74 C76 -1.7(6) . . . . ?
C82 C83 C85 C86 -1.0(6) . . . . ?
C83 C82 C89 C88 -2.4(6) . . . . ?
C83 C82 C89 C90 178.3(4) . . . . ?
C83 C85 C86 C87 175.7(4) . . . . ?
C83 C85 C86 C88 -2.7(6) . . . . ?
C84 C83 C85 C86 178.6(4) . . . . ?
C85 C86 C88 C89 3.9(6) . . . . ?
C86 C88 C89 C82 -1.3(6) . . . . ?
C86 C88 C89 C90 178.0(4) . . . . ?
C87 C86 C88 C89 -174.5(4) . . . . ?
C89 C82 C83 C84 -176.1(4) . . . . ?
C89 C82 C83 C85 3.5(6) . . . . ?
C94 C93 C94' N10' 65(6) . . . . ?
C94' C93 C94 N10 -46.1(18) . . . . ?
C95 C96 C97 C98 3.1(13) . . . . ?
C96 C95 C101 C99 -2.4(14) . . . . ?
C96 C97 C98 C99 -1.3(14) . . . . ?
C97 C98 C99 C100 -179.9(8) . . . . ?
C97 C98 C99 C101 -2.4(13) . . . . ?
C98 C99 C101 C95 4.2(14) . . . . ?
C100 C99 C101 C95 -178.1(8) . . . . ?
C101 C95 C96 C97 -1.3(13) . . . . ?
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 0.041 0.295 0.006 13.9 0.1 ?
2 -0.031 0.505 0.104 24.7 0.9 ?
3 0.031 0.495 0.896 24.7 0.6 ?
4 -0.041 0.705 -0.006 13.9 0.1 ?
5 0.469 -0.005 0.604 24.7 0.9 ?
6 0.459 0.795 0.494 13.9 0.1 ?
7 0.531 0.005 0.396 24.7 0.6 ?
8 0.541 0.205 0.506 13.9 0.1 ?
