#------------------------------------------------------------------------------
#$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 t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -36.00 5.00 0.50 1.74 -- -35.00 -82.00 120.00 82
2 \w -103.00 -77.00 0.50 1.74 -- -35.00 -77.00 150.00 52
3 \w -31.00 2.00 0.50 1.74 -- -35.00 -82.00-120.00 66
4 \w -69.00 44.00 0.50 1.74 -- -35.00 57.00 60.00 226
5 \w 84.00 133.00 0.50 1.74 -- 43.40 82.00 0.00 98
6 \w 11.00 37.00 0.50 1.74 -- 43.40 77.00 150.00 52
7 \w 22.00 48.00 0.50 1.74 -- 43.40 77.00 -30.00 52
8 \w 89.00 117.00 0.50 6.95 -- 104.50 82.00-120.00 56
9 \w 88.00 146.00 0.50 6.95 -- 104.50 82.00-150.00 116
10 \w 117.00 145.00 0.50 6.95 -- 104.50 -45.00 60.00 56
11 \w 18.00 100.00 0.50 6.95 -- 104.50 -45.00 60.00 164
12 \w 67.00 161.00 0.50 6.95 -- 104.50 45.00 -30.00 188
13 \w 163.00 192.00 0.50 6.95 -- 104.50 82.00 -90.00 58
14 \w 79.00 142.00 0.50 6.95 -- 104.50 61.00-180.00 126
15 \w 163.00 189.00 0.50 6.95 -- 104.50 61.00-180.00 52
16 \w 129.00 192.00 0.50 6.95 -- 104.50 82.00-120.00 126
17 \w 164.00 189.00 0.50 6.95 -- 104.50 82.00-150.00 50
18 \w 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 '\w 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/[\s^2^(Fo^2^)+(0.0346P)^2^+38.3699P]
where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_shelx_res_file
;
TITL zwq_a.res in P2(1)/n
CELL 1.54184 16.9909 33.0617 22.675 90 104.519 90
ZERR 4 0.0002 0.0004 0.0002 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H N O K Nb Zn As
UNIT 404 700 40 72 12 4 16 32
EADP C94 C94'
EADP N10 N10'
DFIX 2.38 0.01 H5b H8d
L.S. 5
PLAN 43
CONF
BOND $H
LIST 4
MORE -1
ABIN
fmap 2
acta
OMIT -3 134
REM
REM
REM
WGHT 0.034600 38.369900
FVAR 0.14091 0.72008
NB1 6 0.058773 0.839429 0.290690 11.00000 0.01793 0.02039 =
0.01491 -0.00036 0.00337 0.00195
AS1 8 -0.000220 0.817107 0.387263 11.00000 0.02206 0.02197 =
0.01657 -0.00103 0.00455 0.00033
AS2 8 -0.085730 0.862096 0.312484 11.00000 0.02021 0.02310 =
0.02080 -0.00010 0.00578 0.00311
AS3 8 -0.092570 0.814748 0.230003 11.00000 0.02048 0.02385 =
0.01840 -0.00018 0.00162 0.00154
AS4 8 -0.023299 0.859562 0.175326 11.00000 0.02487 0.02524 =
0.01578 0.00093 0.00364 0.00281
AS5 8 0.127885 0.768251 0.269065 11.00000 0.02469 0.02328 =
0.01979 -0.00029 0.00651 0.00485
AS6 8 0.209719 0.811426 0.347169 11.00000 0.01962 0.02872 =
0.02076 0.00026 0.00362 0.00443
AS7 8 0.203825 0.867134 0.276559 11.00000 0.02124 0.02929 =
0.02246 -0.00054 0.00718 -0.00007
AS8 8 0.129698 0.910358 0.330457 11.00000 0.02196 0.02187 =
0.02073 -0.00071 0.00408 -0.00030
ZN1 7 0.131392 0.854757 0.413412 11.00000 0.02240 0.02484 =
0.01782 -0.00168 0.00165 -0.00003
ZN2 7 -0.001924 0.762381 0.304629 11.00000 0.02274 0.02168 =
0.01801 -0.00044 0.00331 0.00125
ZN3 7 0.111765 0.824393 0.185704 11.00000 0.02731 0.02801 =
0.01913 -0.00055 0.00917 0.00254
ZN4 7 -0.007522 0.915392 0.257523 11.00000 0.02377 0.02272 =
0.02067 0.00163 0.00465 0.00381
K1 5 0.242320 0.597477 0.087311 11.00000 0.02556 0.03018 =
0.03150 -0.00032 0.00799 0.00285
K2 5 0.532260 0.734045 0.232523 11.00000 0.02146 0.03061 =
0.02299 0.00056 0.00620 0.00216
K3 5 0.765743 0.889139 0.004998 11.00000 0.03976 0.03079 =
0.02919 0.00357 -0.00159 -0.01096
O1 4 0.076110 0.590831 0.073816 11.00000 0.03045 0.06331 =
0.06372 -0.01396 0.01681 0.00100
O2 4 0.138132 0.596464 -0.031756 11.00000 0.02807 0.06057 =
0.04216 -0.01371 0.00083 -0.00432
O3 4 0.312817 0.555890 0.199785 11.00000 0.04034 0.02454 =
0.03485 0.00336 0.01719 0.00689
O4 4 0.358244 0.537455 0.091171 11.00000 0.03054 0.03107 =
0.03083 0.00301 0.01180 0.00500
O5 4 0.246424 0.671801 0.144384 11.00000 0.04099 0.03065 =
0.03516 -0.00455 0.01919 -0.00027
O6 4 0.332387 0.663536 0.052945 11.00000 0.03417 0.02824 =
0.02492 0.00303 0.00832 0.00580
O7 4 0.437087 0.690284 0.298266 11.00000 0.03887 0.04645 =
0.02815 0.00880 0.01477 0.00672
O8 4 0.524785 0.647602 0.228063 11.00000 0.03427 0.03006 =
0.02927 0.00321 0.01246 -0.00358
O9 4 0.634212 0.776673 0.330638 11.00000 0.02333 0.04744 =
0.03131 -0.00692 0.00691 -0.00156
O10 4 0.694791 0.744751 0.234787 11.00000 0.02051 0.03598 =
0.02559 0.00092 0.00526 0.00315
O11 4 0.427579 0.800809 0.193726 11.00000 0.02863 0.03775 =
0.02990 -0.00057 0.00746 0.00678
O12 4 0.472045 0.750548 0.107344 11.00000 0.03218 0.02695 =
0.02653 0.00549 0.00927 0.00548
O13 4 0.640099 0.844143 -0.077979 11.00000 0.03564 0.03299 =
0.01946 0.00046 0.00240 -0.00518
O14 4 0.653671 0.929509 -0.096090 11.00000 0.05151 0.03642 =
0.04678 0.01007 -0.01764 -0.01507
O15 4 0.742806 0.852508 0.106030 11.00000 0.03069 0.02662 =
0.02624 -0.00167 0.00751 -0.00246
O16 4 0.722640 0.936579 0.099733 11.00000 0.04698 0.02437 =
0.04657 -0.00409 -0.01323 -0.00156
O17 4 0.899872 0.847047 -0.019209 11.00000 0.02968 0.05512 =
0.02664 0.00232 0.00572 -0.01564
O18 4 0.903510 0.932600 -0.005869 11.00000 0.07193 0.05508 =
0.02934 0.01060 -0.00018 -0.03631
N1 3 0.170411 0.607367 0.197202 11.00000 0.04293 0.03957 =
0.04881 0.00564 0.02549 0.01037
N2 3 0.311559 0.588665 -0.020937 11.00000 0.03123 0.03430 =
0.02360 -0.00230 0.00477 -0.00075
N3 3 0.460097 0.778182 0.323145 11.00000 0.02906 0.05267 =
0.02996 -0.00559 0.00904 0.00799
N4 3 0.600486 0.688543 0.142952 11.00000 0.02554 0.02345 =
0.02558 0.00318 0.00979 0.00114
N5 3 0.766967 0.798908 0.009725 11.00000 0.02308 0.03013 =
0.02050 -0.00187 0.00492 -0.00486
N6 3 0.756815 0.982023 -0.004195 11.00000 0.08647 0.03367 =
0.05667 0.01466 -0.03216 -0.01937
N7 3 0.148974 0.409284 0.084555 11.00000 0.04314 0.04681 =
0.03926 0.00008 -0.00106 -0.00133
AFIX 93
H7C 2 0.144240 0.406697 0.046083 11.00000 -1.20000
H7D 2 0.156218 0.388273 0.107648 11.00000 -1.20000
AFIX 0
N8 3 0.195757 0.482946 0.030429 11.00000 0.04799 0.06125 =
0.06331 0.00189 0.01843 -0.00108
AFIX 93
H8C 2 0.236585 0.466796 0.040719 11.00000 -1.20000
H8D 2 0.193335 0.500218 0.001670 11.00000 -1.20000
AFIX 0
N9 3 0.548605 0.871766 0.024435 11.00000 0.09047 0.14954 =
0.07303 -0.01860 0.01427 0.03122
AFIX 93
H9C 2 0.589422 0.874707 0.055414 11.00000 -1.20000
H9D 2 0.553614 0.857698 -0.006319 11.00000 -1.20000
AFIX 0
PART 1
N10 3 0.520896 0.949702 0.084099 21.00000 0.07656 0.13985 =
0.20748 -0.10364 -0.01814 0.03288
AFIX 93
H10C 2 0.548256 0.955475 0.058035 21.00000 -1.20000
H10D 2 0.523473 0.965246 0.114936 21.00000 -1.20000
AFIX 0
PART 2
N10' 3 0.491344 0.961444 0.016595 -21.00000 0.07656 0.13985 =
0.20748 -0.10364 -0.01814 0.03288
AFIX 93
H10E 2 0.538990 0.963853 0.040763 -21.00000 -1.20000
H10F 2 0.466615 0.982388 -0.001621 -21.00000 -1.20000
AFIX 0
PART 0
C1 1 0.091929 0.586681 0.181514 11.00000 0.05665 0.06124 =
0.07702 0.00191 0.04345 0.00160
AFIX 23
H1A 2 0.064215 0.592106 0.213230 11.00000 -1.20000
H1B 2 0.101664 0.557777 0.181340 11.00000 -1.20000
AFIX 0
C2 1 0.036958 0.598127 0.121896 11.00000 0.03793 0.06998 =
0.08706 -0.01489 0.03185 -0.00065
AFIX 23
H2A 2 -0.012768 0.582434 0.114859 11.00000 -1.20000
H2B 2 0.022819 0.626527 0.122431 11.00000 -1.20000
AFIX 0
C3 1 0.030274 0.606034 0.016926 11.00000 0.03138 0.08995 =
0.06489 -0.01725 0.00270 0.00734
AFIX 23
H3A 2 0.038579 0.634977 0.014903 11.00000 -1.20000
H3B 2 -0.027164 0.601187 0.012773 11.00000 -1.20000
AFIX 0
C4 1 0.056793 0.585362 -0.033624 11.00000 0.03252 0.09926 =
0.05890 -0.02198 0.00520 -0.01191
AFIX 23
H4A 2 0.053243 0.556274 -0.029345 11.00000 -1.20000
H4B 2 0.021282 0.593104 -0.072528 11.00000 -1.20000
AFIX 0
C5 1 0.168079 0.574196 -0.074976 11.00000 0.04048 0.06472 =
0.03853 -0.01688 0.00265 -0.00879
AFIX 23
H5A 2 0.130037 0.576261 -0.114671 11.00000 -1.20000
H5B 2 0.172830 0.545887 -0.063389 11.00000 -1.20000
AFIX 0
C6 1 0.248040 0.589607 -0.078579 11.00000 0.04387 0.05106 =
0.02739 -0.00457 0.00353 -0.00448
AFIX 23
H6A 2 0.266488 0.573785 -0.108562 11.00000 -1.20000
H6B 2 0.241525 0.617305 -0.093092 11.00000 -1.20000
AFIX 0
C7 1 0.223966 0.588788 0.251124 11.00000 0.06717 0.04404 =
0.04620 0.01176 0.03719 0.02191
AFIX 23
H7A 2 0.193193 0.584362 0.281260 11.00000 -1.20000
H7B 2 0.267447 0.607593 0.268422 11.00000 -1.20000
AFIX 0
C8 1 0.261059 0.549135 0.239085 11.00000 0.06187 0.03779 =
0.05160 0.01343 0.03385 0.01202
AFIX 23
H8A 2 0.291967 0.537558 0.277177 11.00000 -1.20000
H8B 2 0.218444 0.530230 0.220373 11.00000 -1.20000
AFIX 0
C9 1 0.351697 0.518660 0.191055 11.00000 0.03726 0.02326 =
0.03306 0.00158 0.01013 0.00638
AFIX 23
H9A 2 0.310941 0.498581 0.173457 11.00000 -1.20000
H9B 2 0.383194 0.508553 0.229999 11.00000 -1.20000
AFIX 0
C10 1 0.406170 0.525617 0.149658 11.00000 0.02903 0.02553 =
0.03525 -0.00030 0.00597 0.00434
AFIX 23
H10A 2 0.445288 0.546642 0.166229 11.00000 -1.20000
H10B 2 0.435772 0.501026 0.146092 11.00000 -1.20000
AFIX 0
C11 1 0.406837 0.541051 0.048518 11.00000 0.03263 0.02968 =
0.04188 0.00243 0.01947 0.00600
AFIX 23
H11A 2 0.437207 0.516272 0.047949 11.00000 -1.20000
H11B 2 0.445313 0.563057 0.060382 11.00000 -1.20000
AFIX 0
C12 1 0.352178 0.549164 -0.014345 11.00000 0.04044 0.03208 =
0.03356 -0.00746 0.01749 -0.00023
AFIX 23
H12A 2 0.384494 0.547297 -0.043954 11.00000 -1.20000
H12B 2 0.311034 0.528181 -0.023852 11.00000 -1.20000
AFIX 0
C13 1 0.160584 0.650835 0.206237 11.00000 0.04553 0.04476 =
0.04198 0.01086 0.02433 0.02001
AFIX 23
H13A 2 0.148790 0.654897 0.245515 11.00000 -1.20000
H13B 2 0.114139 0.660470 0.175206 11.00000 -1.20000
AFIX 0
C14 1 0.233626 0.675861 0.203733 11.00000 0.04286 0.03663 =
0.03306 -0.00067 0.01201 0.01391
AFIX 23
H14A 2 0.224299 0.704007 0.211982 11.00000 -1.20000
H14B 2 0.281059 0.666492 0.234079 11.00000 -1.20000
AFIX 0
C15 1 0.297073 0.702829 0.130702 11.00000 0.03843 0.02778 =
0.03894 -0.00460 0.01447 -0.00011
AFIX 23
H15A 2 0.352340 0.699357 0.155124 11.00000 -1.20000
H15B 2 0.277697 0.729099 0.139919 11.00000 -1.20000
AFIX 0
C16 1 0.295024 0.700327 0.064609 11.00000 0.02933 0.02584 =
0.03593 0.00298 0.00604 0.00172
AFIX 23
H16A 2 0.239162 0.701191 0.040463 11.00000 -1.20000
H16B 2 0.323743 0.723208 0.053183 11.00000 -1.20000
AFIX 0
C17 1 0.337815 0.662239 -0.008791 11.00000 0.03546 0.03472 =
0.02363 0.00587 0.00420 0.00227
AFIX 23
H17A 2 0.374059 0.683343 -0.015834 11.00000 -1.20000
H17B 2 0.284585 0.666758 -0.035985 11.00000 -1.20000
AFIX 0
C18 1 0.369673 0.621457 -0.021321 11.00000 0.03255 0.03397 =
0.02516 0.00291 0.00960 -0.00178
AFIX 23
H18A 2 0.382286 0.622118 -0.060729 11.00000 -1.20000
H18B 2 0.419698 0.615911 0.009238 11.00000 -1.20000
AFIX 0
C19 1 0.525165 0.788974 0.376876 11.00000 0.03397 0.07971 =
0.02923 -0.01951 0.00537 0.00888
AFIX 23
H19A 2 0.540775 0.764986 0.401681 11.00000 -1.20000
H19B 2 0.504132 0.808500 0.400971 11.00000 -1.20000
AFIX 0
C20 1 0.599895 0.806495 0.361760 11.00000 0.02992 0.06512 =
0.04305 -0.02529 -0.00249 0.00710
AFIX 23
H20A 2 0.585271 0.830246 0.336249 11.00000 -1.20000
H20B 2 0.639136 0.814476 0.398870 11.00000 -1.20000
AFIX 0
C21 1 0.708639 0.789905 0.318954 11.00000 0.02668 0.05004 =
0.03154 -0.00802 0.00417 -0.00744
AFIX 23
H21A 2 0.745362 0.799117 0.356512 11.00000 -1.20000
H21B 2 0.698374 0.812336 0.290476 11.00000 -1.20000
AFIX 0
C22 1 0.746516 0.755693 0.292893 11.00000 0.02364 0.05003 =
0.02689 0.00269 0.00512 -0.00178
AFIX 23
H22A 2 0.799490 0.763746 0.288164 11.00000 -1.20000
H22B 2 0.753759 0.732667 0.320238 11.00000 -1.20000
AFIX 0
C23 1 0.732787 0.714626 0.206792 11.00000 0.02419 0.03454 =
0.03820 0.00443 0.01161 0.00573
AFIX 23
H23A 2 0.739870 0.690116 0.231067 11.00000 -1.20000
H23B 2 0.786020 0.723934 0.204354 11.00000 -1.20000
AFIX 0
C24 1 0.680923 0.705863 0.143649 11.00000 0.02784 0.03670 =
0.03155 0.00108 0.01408 0.00107
AFIX 23
H24A 2 0.673048 0.730777 0.120312 11.00000 -1.20000
H24B 2 0.709799 0.687141 0.123657 11.00000 -1.20000
AFIX 0
C25 1 0.400575 0.751468 0.340991 11.00000 0.03574 0.06576 =
0.03692 -0.00313 0.01964 0.00618
AFIX 23
H25A 2 0.350743 0.751463 0.308753 11.00000 -1.20000
H25B 2 0.388035 0.762354 0.377305 11.00000 -1.20000
AFIX 0
C26 1 0.429501 0.708500 0.353368 11.00000 0.04456 0.06532 =
0.03375 0.00619 0.02323 0.00681
AFIX 23
H26A 2 0.481653 0.708177 0.383130 11.00000 -1.20000
H26B 2 0.390998 0.693357 0.369851 11.00000 -1.20000
AFIX 0
C27 1 0.456543 0.648438 0.307291 11.00000 0.03999 0.04887 =
0.04261 0.02033 0.02023 0.00485
AFIX 23
H27A 2 0.415550 0.634979 0.323267 11.00000 -1.20000
H27B 2 0.508564 0.645441 0.336734 11.00000 -1.20000
AFIX 0
C28 1 0.460303 0.629491 0.248737 11.00000 0.03623 0.03483 =
0.04295 0.01214 0.01495 -0.00182
AFIX 23
H28A 2 0.469767 0.600653 0.254368 11.00000 -1.20000
H28B 2 0.409107 0.633419 0.218675 11.00000 -1.20000
AFIX 0
C29 1 0.537142 0.627175 0.175824 11.00000 0.04478 0.02452 =
0.03126 0.00179 0.01099 -0.00148
AFIX 23
H29A 2 0.489470 0.630115 0.142054 11.00000 -1.20000
H29B 2 0.546009 0.598573 0.184518 11.00000 -1.20000
AFIX 0
C30 1 0.610459 0.645296 0.159257 11.00000 0.03728 0.02443 =
0.03465 0.00130 0.01151 0.00662
AFIX 23
H30A 2 0.657515 0.642151 0.193471 11.00000 -1.20000
H30B 2 0.620903 0.630415 0.125138 11.00000 -1.20000
AFIX 0
C31 1 0.418370 0.815186 0.295287 11.00000 0.03031 0.05013 =
0.03839 -0.01449 0.00924 0.00466
AFIX 23
H31A 2 0.458389 0.836399 0.297265 11.00000 -1.20000
H31B 2 0.381066 0.823999 0.318818 11.00000 -1.20000
AFIX 0
C32 1 0.371697 0.809545 0.229762 11.00000 0.02200 0.04369 =
0.03819 -0.00420 0.00559 0.00955
AFIX 23
H32A 2 0.333298 0.787467 0.226777 11.00000 -1.20000
H32B 2 0.341499 0.833953 0.214946 11.00000 -1.20000
AFIX 0
C33 1 0.389608 0.804339 0.130667 11.00000 0.03420 0.02811 =
0.03366 0.00457 0.00725 0.00601
AFIX 23
H33A 2 0.372345 0.832049 0.121037 11.00000 -1.20000
H33B 2 0.341980 0.787071 0.120145 11.00000 -1.20000
AFIX 0
C34 1 0.449053 0.792040 0.094818 11.00000 0.04062 0.02842 =
0.03431 0.00883 0.01131 0.00764
AFIX 23
H34A 2 0.424485 0.795435 0.051630 11.00000 -1.20000
H34B 2 0.496897 0.809140 0.105786 11.00000 -1.20000
AFIX 0
C35 1 0.517226 0.735889 0.066044 11.00000 0.03250 0.03412 =
0.02322 0.00358 0.00888 0.00087
AFIX 23
H35A 2 0.564450 0.752898 0.068471 11.00000 -1.20000
H35B 2 0.483569 0.736964 0.024629 11.00000 -1.20000
AFIX 0
C36 1 0.543996 0.692924 0.082108 11.00000 0.03285 0.03168 =
0.02074 0.00001 0.00833 0.00073
AFIX 23
H36A 2 0.496294 0.676415 0.080443 11.00000 -1.20000
H36B 2 0.570208 0.682670 0.051749 11.00000 -1.20000
AFIX 0
C37 1 0.690024 0.782345 -0.027408 11.00000 0.02613 0.03276 =
0.02637 -0.00677 0.00633 -0.00646
AFIX 23
H37A 2 0.648618 0.784758 -0.004929 11.00000 -1.20000
H37B 2 0.697224 0.753811 -0.034524 11.00000 -1.20000
AFIX 0
C38 1 0.661107 0.803534 -0.087938 11.00000 0.03184 0.03831 =
0.02369 -0.00920 0.00451 -0.00477
AFIX 23
H38A 2 0.703756 0.803226 -0.109466 11.00000 -1.20000
H38B 2 0.614148 0.789565 -0.112722 11.00000 -1.20000
AFIX 0
C39 1 0.611152 0.864354 -0.135012 11.00000 0.04078 0.04550 =
0.01983 0.00563 -0.00273 -0.01465
AFIX 23
H39A 2 0.566019 0.849378 -0.160264 11.00000 -1.20000
H39B 2 0.654127 0.865650 -0.156173 11.00000 -1.20000
AFIX 0
C40 1 0.584307 0.905910 -0.124565 11.00000 0.03987 0.04337 =
0.03756 0.00900 -0.00910 -0.01257
AFIX 23
H40A 2 0.556593 0.918101 -0.163086 11.00000 -1.20000
H40B 2 0.546702 0.904906 -0.098709 11.00000 -1.20000
AFIX 0
C41 1 0.630306 0.969806 -0.085098 11.00000 0.08199 0.03607 =
0.06895 0.01255 -0.03427 -0.00434
AFIX 23
H41A 2 0.600294 0.969737 -0.053911 11.00000 -1.20000
H41B 2 0.595818 0.981179 -0.122059 11.00000 -1.20000
AFIX 0
C42 1 0.706539 0.994503 -0.064519 11.00000 0.11097 0.03330 =
0.07124 0.02067 -0.04267 -0.02020
AFIX 23
H42A 2 0.738465 0.991968 -0.094298 11.00000 -1.20000
H42B 2 0.691887 1.022754 -0.062776 11.00000 -1.20000
AFIX 0
C43 1 0.778181 0.788072 0.073901 11.00000 0.02609 0.02532 =
0.02279 0.00068 0.00828 -0.00210
AFIX 23
H43A 2 0.834319 0.793166 0.095241 11.00000 -1.20000
H43B 2 0.768350 0.759308 0.076554 11.00000 -1.20000
AFIX 0
C44 1 0.723616 0.810698 0.105826 11.00000 0.02720 0.02448 =
0.02634 -0.00133 0.00844 -0.00078
AFIX 23
H44A 2 0.667091 0.806404 0.084740 11.00000 -1.20000
H44B 2 0.731959 0.800962 0.147292 11.00000 -1.20000
AFIX 0
C45 1 0.716861 0.874325 0.151611 11.00000 0.02618 0.03577 =
0.03314 -0.00690 0.00599 0.00427
AFIX 23
H45A 2 0.734292 0.860530 0.190460 11.00000 -1.20000
H45B 2 0.658017 0.876228 0.141063 11.00000 -1.20000
AFIX 0
C46 1 0.753480 0.915715 0.155970 11.00000 0.03579 0.03518 =
0.03857 -0.00779 -0.00406 0.00567
AFIX 23
H46A 2 0.739956 0.930579 0.188982 11.00000 -1.20000
H46B 2 0.812203 0.913667 0.164440 11.00000 -1.20000
AFIX 0
C47 1 0.752952 0.976954 0.104992 11.00000 0.07864 0.02961 =
0.05971 -0.00458 -0.01611 -0.01129
AFIX 23
H47A 2 0.811915 0.976685 0.116731 11.00000 -1.20000
H47B 2 0.733926 0.991349 0.136045 11.00000 -1.20000
AFIX 0
C48 1 0.723127 0.997900 0.044129 11.00000 0.09559 0.02559 =
0.07862 0.00302 -0.02936 -0.00386
AFIX 23
H48A 2 0.664373 0.995636 0.031466 11.00000 -1.20000
H48B 2 0.736411 1.026424 0.049349 11.00000 -1.20000
AFIX 0
C49 1 0.835279 0.783319 -0.012447 11.00000 0.02970 0.03984 =
0.02384 -0.00444 0.00899 -0.00087
AFIX 23
H49A 2 0.819524 0.782789 -0.056623 11.00000 -1.20000
H49B 2 0.846383 0.755706 0.001647 11.00000 -1.20000
AFIX 0
C50 1 0.911776 0.807751 0.008041 11.00000 0.02803 0.05385 =
0.02119 0.00255 0.00857 -0.00101
AFIX 23
H50A 2 0.925974 0.810289 0.052063 11.00000 -1.20000
H50B 2 0.956121 0.794159 -0.003691 11.00000 -1.20000
AFIX 0
C51 1 0.973486 0.869755 -0.002188 11.00000 0.03615 0.08267 =
0.02764 -0.00462 0.00858 -0.03040
AFIX 23
H51A 2 1.016261 0.855879 -0.015549 11.00000 -1.20000
H51B 2 0.990347 0.872559 0.041768 11.00000 -1.20000
AFIX 0
C52 1 0.959165 0.910256 -0.031115 11.00000 0.06817 0.08802 =
0.02729 0.00045 0.01176 -0.04895
AFIX 23
H52A 2 1.010231 0.924799 -0.024386 11.00000 -1.20000
H52B 2 0.937173 0.907256 -0.074698 11.00000 -1.20000
AFIX 0
C53 1 0.888015 0.972201 -0.031135 11.00000 0.09862 0.07016 =
0.04111 0.02323 -0.01860 -0.05924
AFIX 23
H53A 2 0.857966 0.970253 -0.073478 11.00000 -1.20000
H53B 2 0.939160 0.985720 -0.029590 11.00000 -1.20000
AFIX 0
C54 1 0.840108 0.996403 0.003553 11.00000 0.10330 0.04253 =
0.05347 0.01747 -0.03391 -0.04021
AFIX 23
H54A 2 0.867770 0.995624 0.046512 11.00000 -1.20000
H54B 2 0.838590 1.024361 -0.009652 11.00000 -1.20000
AFIX 0
C55 1 0.186475 0.879939 0.493439 11.00000 0.02451 0.02388 =
0.01959 0.00120 0.00459 -0.00221
C56 1 0.262781 0.869517 0.529988 11.00000 0.02932 0.02470 =
0.02118 0.00288 0.00587 -0.00007
C57 1 0.306576 0.832190 0.516665 11.00000 0.03488 0.03183 =
0.02677 -0.00001 -0.00074 0.00537
AFIX 137
H57A 2 0.331784 0.837795 0.484100 11.00000 -1.50000
H57B 2 0.268344 0.810470 0.504966 11.00000 -1.50000
H57C 2 0.347439 0.824576 0.552459 11.00000 -1.50000
AFIX 0
C58 1 0.301092 0.893792 0.579433 11.00000 0.02909 0.03406 =
0.01802 0.00120 -0.00228 -0.00118
AFIX 43
H58 2 0.352065 0.886227 0.602911 11.00000 -1.20000
AFIX 0
C59 1 0.265677 0.928603 0.594489 11.00000 0.03807 0.03069 =
0.01890 -0.00048 0.00264 -0.00541
C60 1 0.310826 0.956537 0.644641 11.00000 0.05678 0.03806 =
0.02869 -0.00842 -0.00353 -0.00469
AFIX 137
H60A 2 0.319899 0.982101 0.627377 11.00000 -1.50000
H60B 2 0.362128 0.944645 0.664616 11.00000 -1.50000
H60C 2 0.279047 0.960559 0.673695 11.00000 -1.50000
AFIX 0
C61 1 0.187949 0.938384 0.560155 11.00000 0.03443 0.02583 =
0.02293 -0.00143 0.01049 -0.00068
AFIX 43
H61 2 0.161708 0.960975 0.570551 11.00000 -1.20000
AFIX 0
C62 1 0.148963 0.914866 0.510536 11.00000 0.02671 0.02712 =
0.02076 0.00274 0.00866 -0.00111
C63 1 0.067172 0.927856 0.472854 11.00000 0.02973 0.03062 =
0.03305 -0.00484 0.01015 0.00316
AFIX 137
H63A 2 0.072106 0.937019 0.433767 11.00000 -1.50000
H63B 2 0.046829 0.949462 0.493163 11.00000 -1.50000
H63C 2 0.030238 0.905400 0.467519 11.00000 -1.50000
AFIX 0
C64 1 -0.051855 0.707282 0.304891 11.00000 0.01710 0.02712 =
0.02236 -0.00235 0.00048 0.00453
C65 1 -0.065108 0.683190 0.251674 11.00000 0.01715 0.03060 =
0.02245 -0.00280 0.00025 0.00422
C66 1 -0.047654 0.700088 0.194692 11.00000 0.02826 0.03483 =
0.02168 -0.00732 0.00285 0.00233
AFIX 137
H66A 2 -0.079133 0.724195 0.182820 11.00000 -1.50000
H66B 2 -0.061829 0.680429 0.162617 11.00000 -1.50000
H66C 2 0.009143 0.706427 0.202265 11.00000 -1.50000
AFIX 0
C67 1 -0.094657 0.643776 0.251188 11.00000 0.02885 0.03235 =
0.02767 -0.01149 0.00246 -0.00165
AFIX 43
H67 2 -0.102051 0.628524 0.215757 11.00000 -1.20000
AFIX 0
C68 1 -0.113476 0.626496 0.302119 11.00000 0.03321 0.03105 =
0.03744 -0.00766 0.00901 -0.00870
C69 1 -0.142574 0.583259 0.302125 11.00000 0.06380 0.03942 =
0.05762 -0.01159 0.02618 -0.01954
AFIX 137
H69A 2 -0.195582 0.580814 0.274810 11.00000 -1.50000
H69B 2 -0.145237 0.575897 0.342533 11.00000 -1.50000
H69C 2 -0.105372 0.565626 0.289034 11.00000 -1.50000
AFIX 0
C70 1 -0.102597 0.650486 0.354005 11.00000 0.02812 0.03312 =
0.03040 -0.00230 0.00850 -0.00372
AFIX 43
H70 2 -0.115836 0.639993 0.388340 11.00000 -1.20000
AFIX 0
C71 1 -0.072327 0.689907 0.355919 11.00000 0.02483 0.02689 =
0.02390 -0.00109 0.00237 -0.00142
C72 1 -0.061474 0.712804 0.414823 11.00000 0.03976 0.03053 =
0.02418 -0.00130 0.01087 -0.00569
AFIX 137
H72A 2 -0.082543 0.697034 0.442961 11.00000 -1.50000
H72B 2 -0.090249 0.738020 0.407203 11.00000 -1.50000
H72C 2 -0.004710 0.717954 0.431858 11.00000 -1.50000
AFIX 0
C73 1 0.144870 0.818822 0.107102 11.00000 0.02489 0.03108 =
0.02260 0.00212 0.00604 0.00683
C74 1 0.180115 0.851004 0.081975 11.00000 0.03196 0.02897 =
0.02483 0.00238 0.00914 0.00498
C75 1 0.194268 0.891683 0.113640 11.00000 0.05915 0.03218 =
0.03248 -0.00015 0.01912 -0.00537
AFIX 137
H75A 2 0.143125 0.902906 0.116212 11.00000 -1.50000
H75B 2 0.219897 0.909636 0.090857 11.00000 -1.50000
H75C 2 0.228751 0.888283 0.153914 11.00000 -1.50000
AFIX 0
C76 1 0.200681 0.846979 0.026162 11.00000 0.02989 0.03946 =
0.02548 0.00641 0.01078 0.00029
AFIX 43
H76 2 0.224208 0.868736 0.010972 11.00000 -1.20000
AFIX 0
C77 1 0.186673 0.811098 -0.007110 11.00000 0.03021 0.04516 =
0.02209 0.00200 0.00689 0.01171
C78 1 0.209654 0.806823 -0.067021 11.00000 0.05231 0.05786 =
0.02935 -0.00050 0.01976 0.00972
AFIX 137
H78A 2 0.162395 0.799635 -0.098424 11.00000 -1.50000
H78B 2 0.250126 0.786091 -0.063509 11.00000 -1.50000
H78C 2 0.231040 0.832028 -0.077187 11.00000 -1.50000
AFIX 0
C79 1 0.150287 0.779750 0.016716 11.00000 0.03218 0.03500 =
0.02272 -0.00147 0.00512 0.01108
AFIX 43
H79 2 0.139283 0.755716 -0.005111 11.00000 -1.20000
AFIX 0
C80 1 0.129390 0.782924 0.072647 11.00000 0.02758 0.03294 =
0.01895 -0.00040 0.00621 0.00646
C81 1 0.087779 0.747794 0.094070 11.00000 0.04081 0.03272 =
0.02457 -0.00182 0.00763 0.00021
AFIX 137
H81A 2 0.116129 0.740908 0.135015 11.00000 -1.50000
H81B 2 0.087896 0.724983 0.067895 11.00000 -1.50000
H81C 2 0.032723 0.755041 0.092989 11.00000 -1.50000
AFIX 0
C82 1 -0.049012 0.970822 0.230559 11.00000 0.02556 0.02351 =
0.02294 0.00008 0.00200 -0.00057
C83 1 -0.102223 0.993150 0.256841 11.00000 0.02293 0.02457 =
0.02437 -0.00063 0.00327 0.00298
C84 1 -0.128061 0.976830 0.311278 11.00000 0.03347 0.03132 =
0.03317 -0.00040 0.01329 0.00799
AFIX 137
H84A 2 -0.164056 0.954297 0.298923 11.00000 -1.50000
H84B 2 -0.155594 0.997652 0.327825 11.00000 -1.50000
H84C 2 -0.080962 0.968161 0.341700 11.00000 -1.50000
AFIX 0
C85 1 -0.131680 1.030928 0.233289 11.00000 0.02514 0.02545 =
0.03552 -0.00381 0.00341 0.00222
AFIX 43
H85 2 -0.167373 1.044902 0.251010 11.00000 -1.20000
AFIX 0
C86 1 -0.108741 1.048156 0.183773 11.00000 0.02862 0.02259 =
0.03215 0.00494 -0.00457 -0.00245
C87 1 -0.145526 1.087540 0.156052 11.00000 0.04107 0.02714 =
0.04963 0.00829 -0.00311 0.00175
AFIX 137
H87A 2 -0.202773 1.083955 0.138920 11.00000 -1.50000
H87B 2 -0.120076 1.095656 0.124617 11.00000 -1.50000
H87C 2 -0.137093 1.108025 0.187012 11.00000 -1.50000
AFIX 0
C88 1 -0.052625 1.027251 0.160151 11.00000 0.03371 0.02853 =
0.02590 0.00330 -0.00027 -0.00819
AFIX 43
H88 2 -0.033944 1.038860 0.128846 11.00000 -1.20000
AFIX 0
C89 1 -0.023534 0.989195 0.182264 11.00000 0.02725 0.02585 =
0.02536 0.00166 0.00358 -0.00373
C90 1 0.035555 0.967273 0.153241 11.00000 0.04469 0.03257 =
0.03049 0.00395 0.01812 -0.00163
AFIX 137
H90A 2 0.006859 0.947224 0.125387 11.00000 -1.50000
H90B 2 0.076740 0.954380 0.184356 11.00000 -1.50000
H90C 2 0.060491 0.986332 0.131599 11.00000 -1.50000
AFIX 0
C91 1 0.144726 0.449221 0.110579 11.00000 0.03724 0.05510 =
0.05496 -0.01560 0.01194 -0.00721
AFIX 23
H91A 2 0.194807 0.454736 0.141096 11.00000 -1.20000
H91B 2 0.100247 0.450050 0.130286 11.00000 -1.20000
AFIX 0
C92 1 0.131786 0.481075 0.061190 11.00000 0.04327 0.04484 =
0.07833 -0.01227 0.01525 -0.00035
AFIX 23
H92A 2 0.080954 0.475573 0.031491 11.00000 -1.20000
H92B 2 0.126853 0.507276 0.079178 11.00000 -1.20000
AFIX 0
C93 1 0.470891 0.890633 0.024054 11.00000 0.07927 0.10156 =
0.12628 -0.02784 0.02277 0.01863
PART 1
AFIX 43
H93 2 0.425577 0.888053 -0.008699 21.00000 -1.20000
AFIX 43
PART 2
H93A 2 0.429325 0.875916 0.033925 -21.00000 -1.20000
AFIX 0
PART 1
C94 1 0.468959 0.912721 0.075819 21.00000 0.09354 0.11795 =
0.08872 -0.02354 0.02797 0.01946
AFIX 23
H94A 2 0.486881 0.895514 0.111304 21.00000 -1.20000
H94B 2 0.413273 0.920648 0.073401 21.00000 -1.20000
AFIX 0
PART 2
C94' 1 0.461087 0.930613 0.008736 -21.00000 0.09354 0.11795 =
0.08872 -0.02354 0.02797 0.01946
AFIX 23
H94C 2 0.447897 0.928982 -0.035369 -21.00000 -1.20000
H94D 2 0.409554 0.936280 0.018142 -21.00000 -1.20000
AFIX 0
PART 0
C95 1 0.544692 0.891553 0.235071 11.00000 0.11159 0.07268 =
0.12731 -0.01530 0.05265 -0.02544
AFIX 43
H95 2 0.550815 0.863909 0.230063 11.00000 -1.20000
AFIX 0
C96 1 0.611687 0.915943 0.252641 11.00000 0.10592 0.08954 =
0.08744 -0.02223 0.04601 -0.01769
AFIX 43
H96 2 0.663812 0.905127 0.260497 11.00000 -1.20000
AFIX 0
C97 1 0.599656 0.958407 0.258626 11.00000 0.12824 0.08810 =
0.09799 -0.04106 0.05044 -0.03987
AFIX 43
H97 2 0.644113 0.975752 0.268586 11.00000 -1.20000
AFIX 0
C98 1 0.522667 0.973402 0.249669 11.00000 0.09566 0.06292 =
0.09142 -0.01969 0.01258 -0.01249
AFIX 43
H98 2 0.515699 1.000996 0.254512 11.00000 -1.20000
AFIX 0
C99 1 0.455498 0.949132 0.233805 11.00000 0.11695 0.07492 =
0.08015 0.01089 0.05315 0.02409
C100 1 0.372430 0.964440 0.223861 11.00000 0.12945 0.13507 =
0.10007 0.00067 0.04825 -0.00609
AFIX 137
H10G 2 0.338993 0.952763 0.187343 11.00000 -1.50000
H10H 2 0.372596 0.993342 0.219826 11.00000 -1.50000
H10I 2 0.351182 0.957262 0.257887 11.00000 -1.50000
AFIX 0
C101 1 0.465101 0.908954 0.224467 11.00000 0.10773 0.08412 =
0.13073 -0.01106 0.05848 -0.02679
AFIX 43
H101 2 0.419545 0.892627 0.211067 11.00000 -1.20000
AFIX 0
HKLF 4
REM zwq_a.res in P2(1)/n
REM R1 = 0.0406 for 20269 Fo > 4sig(Fo) and 0.0452 for all 21908 data
REM 1326 parameters refined using 1 restraints
END
WGHT 0.0346 38.4392
REM Highest difference peak 0.988, deepest hole -0.930, 1-sigma level 0.091
Q1 1 0.5476 0.9569 0.1740 11.00000 0.05 0.99
Q2 1 0.1892 0.4906 0.0204 11.00000 0.05 0.88
Q3 1 0.1705 0.5630 -0.0626 11.00000 0.05 0.87
Q4 1 0.4122 0.9250 0.1590 11.00000 0.05 0.78
Q5 1 0.0026 0.8405 0.2288 11.00000 0.05 0.69
Q6 1 0.4805 0.9332 0.1381 11.00000 0.05 0.68
Q7 1 0.1136 0.8373 0.3572 11.00000 0.05 0.63
Q8 1 0.1235 0.8880 0.2778 11.00000 0.05 0.62
Q9 1 0.0163 0.8216 0.1864 11.00000 0.05 0.61
Q10 1 0.0007 0.8626 0.3220 11.00000 0.05 0.60
Q11 1 0.0581 0.9109 0.2965 11.00000 0.05 0.59
Q12 1 0.0257 0.7961 0.2935 11.00000 0.05 0.58
Q13 1 -0.0811 0.8312 0.2710 11.00000 0.05 0.56
Q14 1 0.1387 0.8286 0.3196 11.00000 0.05 0.54
Q15 1 0.1692 0.8600 0.2208 11.00000 0.05 0.54
Q16 1 -0.1876 0.8289 0.2277 11.00000 0.05 0.53
Q17 1 -0.1336 0.8503 0.2427 11.00000 0.05 0.53
Q18 1 -0.0174 0.8162 0.2494 11.00000 0.05 0.53
Q19 1 0.5597 0.9903 0.0983 11.00000 0.05 0.51
Q20 1 0.0935 0.8014 0.2834 11.00000 0.05 0.51
Q21 1 0.4757 0.9300 0.0244 11.00000 0.05 0.51
Q22 1 -0.1117 0.8458 0.3305 11.00000 0.05 0.50
Q23 1 0.5101 0.9416 0.0886 11.00000 0.05 0.50
Q24 1 -0.0288 0.8372 0.2786 11.00000 0.05 0.50
Q25 1 -0.0529 0.8819 0.2694 11.00000 0.05 0.50
Q26 1 0.0860 0.8202 0.4030 11.00000 0.05 0.49
Q27 1 0.0980 0.7486 0.2778 11.00000 0.05 0.48
Q28 1 0.1307 0.5671 -0.0086 11.00000 0.05 0.48
Q29 1 0.2331 0.8393 0.2523 11.00000 0.05 0.48
Q30 1 -0.0436 0.8300 0.3304 11.00000 0.05 0.48
Q31 1 0.1578 0.8136 0.2884 11.00000 0.05 0.48
Q32 1 0.0966 0.8899 0.3687 11.00000 0.05 0.47
Q33 1 0.1889 0.8241 0.2093 11.00000 0.05 0.47
Q34 1 0.0591 0.8539 0.1977 11.00000 0.05 0.47
Q35 1 0.0257 0.8779 0.2812 11.00000 0.05 0.46
Q36 1 0.1448 0.7894 0.3206 11.00000 0.05 0.46
Q37 1 0.1811 0.7908 0.3520 11.00000 0.05 0.46
Q38 1 0.2898 0.8111 0.3721 11.00000 0.05 0.46
Q39 1 -0.0443 0.7377 0.3118 11.00000 0.05 0.45
Q40 1 0.0122 0.8901 0.2153 11.00000 0.05 0.45
Q41 1 0.0738 0.7697 0.3278 11.00000 0.05 0.44
Q42 1 0.1985 0.4594 -0.0037 11.00000 0.05 0.44
Q43 1 -0.0685 0.8370 0.3705 11.00000 0.05 0.44
;
_shelx_res_checksum 3787
_shelx_hkl_file
;
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0 0 -3 1.72 0.63
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0 0 4 3194.52 130.61
0 0 -5 0.07 0.92
0 0 5 -0.05 0.97
0 0 -6 58.33 3.17
0 0 6 62.99 3.51
0 0 7 1.39 1.10
0 0 -7 0.05 1.08
0 0 -8 4.25 1.25
0 0 8 4.64 1.42
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0 0 -10 2899.15 119.44
0 0 -11 -0.86 1.55
0 0 -12 2954.76 122.03
0 0 -13 0.66 1.46
0 0 -14 38.81 3.33
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0 -1 5 25.31 1.91
0 -1 -5 25.72 1.75
0 1 -5 26.15 1.73
0 1 5 24.13 1.94
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0 -1 6 230.92 10.22
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0 -1 -6 226.84 9.94
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0 -1 -7 1753.24 71.82
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0 -1 -8 8.81 1.46
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0 -1 -9 30.72 2.38
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0 1 -10 71.04 4.25
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0 -1 -11 94.25 5.24
0 -1 -12 41.97 3.27
0 1 -12 55.34 3.59
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0 1 -16 323.69 14.17
0 -1 -16 323.70 14.23
0 -1 -16 286.28 13.95
0 -1 -17 241.66 11.24
0 1 -17 233.31 11.24
0 -1 -17 225.34 10.94
0 1 -17 235.98 11.09
0 -1 -17 235.04 11.16
0 -1 17 274.74 14.65
0 1 17 255.55 14.14
0 -1 -18 470.44 20.56
0 1 -18 460.73 20.55
0 -1 -18 461.46 20.50
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0 -1 -20 129.15 7.20
0 -1 -20 119.96 6.99
0 1 -20 128.50 6.98
0 1 -21 36.15 3.77
0 -1 -21 40.19 3.92
0 1 -21 30.53 3.44
0 -1 -21 35.34 3.57
0 1 -22 14.50 2.81
0 -1 -22 11.33 2.93
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0 -1 -23 2.22 2.70
0 1 -23 2.10 2.56
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0 -1 -25 20.69 2.58
0 -1 -25 24.04 3.03
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0 1 -26 45.96 2.85
0 -1 -26 53.84 3.11
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0 -3 -1 431.82 18.65
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0 -4 -2 2.30 1.14
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0 -4 3 7.50 1.10
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0 -4 -3 7.83 1.25
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0 -4 4 17.07 1.49
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0 -4 -4 19.29 1.02
0 -4 5 883.58 36.78
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0 -4 6 806.60 34.44
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0 -4 7 16.56 1.74
0 4 -8 142.80 6.66
0 -4 8 130.09 6.17
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10 -2 -4 522.92 23.26
10 2 -4 561.82 23.39
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-10 -2 3 1050.57 45.35
10 -2 -3 1016.70 44.24
10 2 -3 1091.43 44.38
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-10 -2 2 117.26 7.00
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10 -2 4 95.84 6.93
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10 -2 5 73.88 6.14
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-10 -2 -7 377.85 17.31
10 -2 7 367.19 19.48
10 2 7 386.14 19.50
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-10 -2 -9 269.04 12.14
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-10 -2 -10 62.31 4.98
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10 -3 -27 6.95 1.68
10 -3 -26 46.48 3.21
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10 -3 -25 278.64 13.02
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10 3 -25 305.81 13.07
10 -3 -24 321.67 15.11
10 -3 -24 336.32 14.49
10 3 -24 339.53 14.79
10 3 -23 627.12 25.24
10 -3 -23 552.22 24.99
10 -3 -23 551.72 24.47
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10 -3 -23 578.61 24.45
10 3 -22 4.41 2.80
10 -3 -22 7.16 2.79
10 -3 -22 4.32 2.41
10 3 -22 4.21 2.76
10 3 -21 51.47 4.26
10 -3 -21 48.29 4.25
10 -3 -21 53.73 3.82
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10 3 -20 90.92 5.77
10 -3 -20 92.89 5.32
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10 -3 -19 260.86 11.92
10 -3 -19 268.96 11.87
10 -3 -18 124.96 6.48
10 3 -18 117.00 6.95
10 -3 -17 12.10 2.34
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10 -3 -15 19.89 3.68
10 -3 -15 17.45 2.41
10 3 -15 15.14 3.48
10 3 -15 12.57 2.86
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10 -3 -14 59.14 5.31
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10 -3 -14 60.08 3.86
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10 -3 -13 174.64 10.31
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10 3 -13 193.77 9.06
10 3 -13 176.41 8.80
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10 3 -11 76.14 4.53
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10 -3 -9 85.50 5.77
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10 -4 -21 7.92 2.70
10 -4 -21 7.80 2.38
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10 -4 -16 29.09 3.38
10 -4 -16 34.64 3.02
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10 -4 -14 23.50 3.88
10 -4 -14 28.09 2.78
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10 -5 -22 24.52 3.21
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10 -5 -19 199.32 9.41
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10 -5 -19 170.42 9.56
10 -5 -19 201.55 9.17
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10 -5 -18 233.38 10.70
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10 -5 -17 258.19 12.83
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10 5 -15 1.65 2.49
10 5 -15 0.88 2.52
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10 -5 -14 7.57 2.98
10 -5 -14 10.00 2.16
10 5 -14 4.18 2.83
10 5 -14 10.00 2.59
10 -5 -14 8.43 2.52
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10 5 -13 281.21 14.25
10 5 -13 287.86 12.80
10 -5 -13 272.72 12.78
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10 5 -12 3.06 2.45
10 5 -12 7.39 2.33
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10 5 -11 206.36 9.30
10 -5 -11 204.08 9.40
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10 -5 -10 170.42 9.14
10 5 -10 184.68 9.28
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10 5 -9 580.18 25.44
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10 -5 -8 35.46 3.40
10 5 -8 33.97 3.34
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10 5 -7 1381.36 57.55
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10 -5 -6 780.92 34.12
10 5 -6 799.45 34.18
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-10 -5 5 1344.34 57.89
10 -5 -5 1320.27 57.11
10 5 -5 1420.36 57.24
-10 -5 4 35.86 3.73
10 -5 -4 33.87 2.97
10 5 -4 44.18 3.26
-10 5 3 4.07 2.28
-10 -5 3 4.47 2.32
10 -5 -3 6.74 1.68
-10 5 2 314.43 15.25
-10 -5 2 314.44 15.17
-10 5 1 333.61 16.21
-10 -5 1 340.13 16.13
-10 -5 0 6.38 2.39
10 5 1 400.49 18.82
-10 -5 -1 412.30 18.99
10 5 2 62.30 4.82
-10 -5 -2 73.02 5.13
-10 -5 -3 68.75 4.35
10 5 3 66.95 5.17
-10 -5 -3 74.20 5.25
-10 -5 -3 71.06 4.06
-10 5 -3 83.58 4.42
-10 -5 -4 453.60 20.79
-10 -5 -4 463.74 21.92
10 5 4 445.93 22.21
-10 -5 -4 482.83 20.70
-10 5 -4 486.38 20.62
-10 -5 -4 499.66 20.64
-10 5 -4 518.79 20.94
-10 -5 -5 513.30 23.67
-10 5 -5 526.86 23.34
10 5 5 552.47 25.41
-10 -5 -5 565.73 23.61
-10 -5 -5 569.85 24.02
-10 5 -5 569.44 23.49
-10 -5 -5 576.80 23.52
-10 5 -5 595.23 23.84
-10 5 -6 59.71 3.65
-10 -5 -6 63.38 4.22
10 5 6 57.09 5.24
-10 -5 -6 62.96 3.82
-10 -5 -6 71.19 4.49
-10 -5 -6 64.39 3.66
-10 -5 -7 175.65 9.10
-10 5 -7 177.02 8.67
10 5 7 184.35 10.76
-10 -5 -7 200.52 8.97
-10 -5 -7 199.07 9.49
-10 -5 -7 202.57 8.79
-10 5 -8 226.39 10.54
-10 -5 -8 234.25 11.08
10 5 8 233.45 12.85
-10 -5 -8 238.45 10.80
-10 -5 -8 250.10 11.51
-10 -5 -9 9.98 2.90
-10 -5 -9 11.14 3.03
-10 -5 -9 11.36 2.18
-10 5 -9 8.66 2.77
-10 -5 -10 9.62 3.12
-10 -5 -10 4.53 2.07
-10 -5 -10 7.56 3.14
-10 5 -10 5.61 2.67
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-10 -5 -11 97.26 5.42
-10 -5 -11 104.72 6.62
-10 5 -11 106.02 6.12
-10 -5 -12 11.97 3.28
-10 -5 -12 17.06 3.70
-10 -5 -12 14.91 2.29
-10 5 -12 17.89 3.50
-10 5 -12 16.89 3.12
-10 -5 -13 26.99 3.64
-10 -5 -13 25.75 3.97
-10 -5 -13 25.29 2.62
-10 5 -13 28.42 3.75
-10 5 -13 31.79 3.45
-10 -5 -14 18.92 3.37
-10 5 -14 26.94 3.61
-10 -5 -14 17.69 3.69
-10 5 -14 17.38 2.97
-10 -5 -15 19.99 3.09
-10 -5 -15 19.60 3.66
-10 -5 -15 12.98 3.13
-10 5 -15 16.48 2.93
-10 -5 -16 169.92 8.26
-10 -5 -16 157.15 8.78
-10 5 -16 173.34 8.37
-10 -5 -16 161.28 8.41
-10 -5 -17 81.19 4.71
-10 -5 -17 75.12 5.21
-10 5 -17 81.21 4.68
-10 -5 -17 73.08 4.93
-10 -5 -18 219.16 9.73
-10 -5 -18 207.06 10.14
-10 5 -18 210.59 9.69
-10 -5 -18 209.55 9.93
-10 -5 -19 61.29 3.63
-10 -5 -19 61.57 3.93
-10 -5 -20 6.10 1.82
10 -6 -27 4.87 1.39
10 -6 -26 135.01 6.40
10 6 -26 130.26 6.30
10 6 -26 144.64 6.55
10 -6 -25 30.69 2.69
10 6 -25 33.86 2.76
10 -6 -25 24.80 2.22
10 6 -25 33.33 3.04
10 -6 -24 164.62 8.20
10 -6 -24 173.51 7.89
10 -6 -24 147.72 7.74
10 6 -24 179.31 8.21
10 6 -23 342.34 14.95
10 -6 -23 327.03 14.83
10 -6 -23 310.42 14.58
10 6 -23 338.29 14.80
10 6 -22 131.99 6.86
10 -6 -22 112.27 6.59
10 6 -22 122.27 6.76
10 -6 -22 123.70 6.09
10 6 -21 23.08 3.12
10 -6 -21 16.52 2.97
10 6 -21 18.12 3.26
10 -6 -21 17.83 2.46
10 6 -20 38.08 3.68
10 -6 -20 35.65 3.63
10 -6 -20 39.11 3.41
10 -6 -20 37.20 3.15
10 6 -19 3.10 2.57
10 -6 -19 2.93 2.29
10 -6 -19 0.94 2.60
10 -6 -19 1.46 2.26
10 -6 -18 215.12 10.22
10 6 -18 217.31 10.45
10 -6 -18 195.57 10.29
10 -6 -18 216.75 9.84
10 6 -17 44.08 3.87
10 -6 -17 44.74 3.57
10 -6 -17 35.11 3.67
-10 -6 16 325.71 16.74
10 -6 -16 374.55 15.58
10 6 -16 344.20 15.69
10 -6 -16 325.15 15.63
10 6 -15 9.93 3.38
-10 -6 15 4.70 2.65
10 -6 -15 4.43 3.30
10 -6 -15 7.35 2.21
10 6 -15 9.25 2.66
10 -6 -15 6.45 2.52
10 6 -15 6.93 2.67
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-10 -6 14 112.50 7.33
10 -6 -14 115.62 7.94
10 6 -14 113.21 7.70
10 -6 -14 114.73 6.30
10 -6 -14 112.34 6.09
10 6 -14 114.47 6.29
10 6 -14 116.41 6.40
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-10 -6 13 121.07 8.15
10 -6 -13 132.32 8.56
10 6 -13 139.36 8.63
10 -6 -13 134.85 7.13
10 6 -13 137.61 7.07
10 6 -13 140.52 7.27
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-10 -6 12 94.34 6.46
10 -6 -12 94.72 6.71
10 6 -12 87.20 6.46
10 6 -12 97.38 5.40
10 -6 -12 90.24 5.39
10 6 -12 94.34 5.64
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-10 -6 11 863.95 37.21
10 -6 -11 898.56 37.37
10 6 -11 930.81 37.33
10 6 -11 928.49 35.70
10 -6 -11 910.02 35.82
10 6 -11 895.55 35.88
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-10 -6 10 -1.47 2.47
10 -6 -10 1.56 2.27
10 6 -10 -1.53 2.39
-10 -6 10 0.82 1.50
10 6 -10 1.50 2.07
10 6 -10 2.71 2.66
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-10 -6 9 95.53 6.53
10 -6 -9 101.78 6.36
10 6 -9 107.46 6.47
-10 -6 9 87.43 4.90
10 6 -9 116.34 6.08
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-10 -6 8 145.57 8.54
10 -6 -8 152.00 8.25
10 6 -8 146.11 8.18
10 6 -7 6.49 2.28
-10 6 7 1.66 2.06
10 -6 -7 3.11 1.91
-10 6 6 727.57 31.23
-10 -6 6 675.01 31.13
10 -6 -6 696.30 30.54
10 6 -6 714.64 30.60
-10 6 5 179.70 9.46
-10 -6 5 169.24 9.36
10 -6 -5 159.93 8.64
10 6 -5 181.40 8.83
-10 -6 4 834.65 36.25
10 -6 -4 770.71 35.26
10 6 -4 893.99 35.57
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-10 -6 3 323.21 15.38
10 -6 -3 318.90 14.37
-10 6 2 198.16 10.72
-10 -6 2 209.58 10.75
-10 -6 1 136.33 7.88
10 6 0 360.58 17.16
-10 -6 0 385.78 17.61
10 6 1 751.44 33.22
-10 -6 -1 773.83 33.53
10 6 2 60.97 4.61
-10 -6 -2 62.59 4.89
-10 -6 -2 65.90 4.14
-10 -6 -3 49.74 3.65
-10 -6 -3 48.68 4.30
10 6 3 51.31 4.30
-10 -6 -3 52.23 3.30
-10 -6 -3 50.79 3.22
-10 6 -3 53.22 3.62
-10 -6 -4 6.91 2.37
10 6 4 3.00 2.19
-10 -6 -4 6.33 1.82
-10 6 -4 7.97 2.27
-10 -6 -4 6.98 1.62
-10 -6 -5 17.99 2.76
10 6 5 11.92 2.71
-10 -6 -5 15.81 2.11
-10 -6 -5 20.64 2.76
-10 6 -5 13.20 2.49
-10 -6 -5 12.98 1.94
-10 -6 -6 12.86 2.66
10 6 6 10.76 2.76
-10 -6 -6 11.54 2.12
-10 -6 -6 12.86 2.55
-10 -6 -6 11.55 1.89
-10 -6 -7 147.56 7.79
10 6 7 153.01 9.22
-10 -6 -7 162.07 7.63
-10 -6 -7 149.16 8.03
-10 -6 -7 160.56 7.40
-10 -6 -8 100.17 6.07
10 6 8 101.98 7.41
-10 -6 -8 109.47 5.79
-10 -6 -8 113.13 6.36
-10 -6 -8 112.25 5.51
-10 6 -8 106.81 6.09
-10 -6 -9 56.24 4.43
-10 -6 -9 57.81 3.80
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-10 6 -9 56.90 4.37
-10 -6 -10 280.10 13.41
-10 -6 -10 287.60 13.05
-10 6 -10 285.71 13.72
-10 -6 -10 288.05 13.83
-10 6 -10 306.70 13.52
-10 -6 -11 673.77 29.81
-10 -6 -11 674.16 29.47
-10 6 -11 691.56 30.13
-10 -6 -11 701.70 30.32
-10 6 -11 738.15 29.95
-10 -6 -12 103.63 6.48
-10 -6 -12 108.81 5.86
-10 6 -12 117.46 6.82
-10 -6 -12 108.33 6.84
-10 6 -12 118.88 6.51
-10 -6 -13 11.92 3.17
-10 -6 -13 9.66 2.09
-10 6 -13 11.40 3.20
-10 -6 -13 14.89 3.60
-10 6 -13 11.23 2.80
-10 -6 -14 65.61 4.62
-10 -6 -14 63.31 5.08
-10 6 -14 71.77 4.51
-10 -6 -15 5.33 2.79
-10 -6 -15 4.76 3.04
-10 6 -15 5.18 2.46
-10 -6 -16 5.80 2.61
-10 -6 -16 6.33 3.00
-10 -6 -16 1.62 2.77
-10 6 -16 3.50 2.36
-10 -6 -17 44.60 3.56
-10 -6 -17 47.71 4.08
-10 -6 -17 45.28 3.85
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-10 -6 -18 100.61 5.28
-10 -6 -18 92.61 5.60
-10 -6 -18 103.36 5.57
-10 -6 -19 161.70 7.48
-10 -6 -19 161.19 7.72
-10 -6 -20 368.42 15.78
10 -7 -26 3.08 1.66
10 7 -26 1.14 2.02
10 -7 -25 4.84 1.97
10 7 -25 3.99 1.91
10 -7 -25 2.37 1.56
10 7 -25 5.23 2.39
10 -7 -24 195.96 8.99
10 -7 -24 187.65 9.02
10 7 -24 200.47 9.32
10 -7 -23 36.26 3.38
10 7 -23 35.10 3.63
10 7 -22 36.32 3.51
10 -7 -22 37.47 3.45
10 7 -22 37.28 3.86
10 7 -21 28.54 3.32
10 -7 -21 25.05 3.21
10 -7 -21 27.78 2.68
10 7 -21 35.83 3.67
10 7 -20 755.49 31.91
10 -7 -20 688.80 31.80
10 -7 -20 772.52 31.88
10 -7 -20 754.11 31.32
10 7 -19 133.56 7.10
10 -7 -19 123.30 7.00
10 -7 -19 129.03 6.95
10 -7 -18 337.14 15.32
10 7 -18 350.71 15.46
10 -7 -18 323.22 15.39
10 -7 -17 3.57 2.32
10 -7 -17 2.13 2.59
10 7 -17 3.43 2.50
-10 -7 16 14.93 3.27
10 -7 -16 16.96 2.90
10 7 -16 19.01 2.89
10 -7 -16 17.32 2.52
-10 -7 15 258.16 14.17
10 -7 -15 300.14 13.04
10 7 -15 281.67 13.05
10 -7 -15 276.93 13.07
10 7 -15 282.31 13.15
10 7 -14 1.58 2.59
-10 -7 14 1.60 2.55
10 -7 -14 4.25 3.11
10 7 -14 2.61 2.22
10 -7 -14 6.11 2.36
10 7 -14 3.24 2.69
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-10 -7 13 101.09 6.85
10 -7 -13 106.13 7.27
10 7 -13 95.96 6.92
10 7 -13 103.90 5.66
10 -7 -13 101.45 5.81
10 7 -13 103.96 6.00
10 7 -12 6.18 2.85
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10 -7 -12 7.48 2.93
10 7 -12 7.41 2.29
10 -7 -12 8.55 2.41
10 7 -12 8.58 2.85
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10 -7 -11 89.33 6.08
10 7 -11 88.86 5.95
10 7 -11 86.67 4.73
10 -7 -11 84.37 4.87
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10 7 -11 77.18 5.18
10 7 -10 8.55 2.65
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10 -7 -10 11.11 2.62
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10 7 -10 15.21 2.36
10 7 -10 12.50 3.08
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10 -7 -9 94.67 6.18
10 7 -9 102.29 6.29
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10 7 -9 107.43 5.96
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-10 -7 8 428.17 20.75
10 -7 -8 456.41 20.49
10 7 -8 457.67 20.44
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10 -7 -7 114.21 6.84
10 7 -7 123.45 6.98
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10 -7 -6 875.25 38.60
10 7 -6 941.40 38.71
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10 -7 -5 144.25 7.67
10 7 -5 152.59 7.84
10 7 -4 364.80 15.46
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10 -7 -4 311.14 15.08
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10 -7 -3 18.09 2.25
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10 7 -1 62.15 4.24
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10 7 0 89.32 5.45
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10 7 1 342.51 15.93
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10 7 2 29.90 3.19
-10 -7 -2 30.02 3.47
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-10 7 -2 39.12 2.93
-10 -7 -3 165.14 8.92
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10 7 4 595.03 28.53
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-10 -7 -5 249.95 11.75
10 7 5 247.45 12.99
-10 -7 -5 256.92 11.57
-10 -7 -5 263.71 11.95
-10 -7 -5 257.74 11.46
-10 -7 -6 1390.81 60.90
10 7 6 1392.13 62.51
-10 -7 -6 1494.90 60.87
-10 -7 -6 1505.93 61.21
-10 -7 -6 1495.29 60.71
-10 -7 -7 149.05 7.86
10 7 7 150.92 9.19
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-10 -7 -7 157.06 7.47
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10 7 8 179.23 10.83
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-10 -7 -8 199.87 8.92
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-10 -7 -12 -0.25 2.97
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-10 -7 -13 11.16 2.25
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-10 -7 -14 -0.12 3.04
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-10 -7 -15 49.90 4.41
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-10 -7 -16 227.95 10.43
-10 -7 -16 212.42 10.80
-10 7 -16 225.13 10.40
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-10 -7 -17 532.73 24.43
-10 -7 -17 568.67 24.36
-10 -7 -18 3.28 2.10
-10 -7 -18 3.90 2.40
-10 -7 -18 -0.07 2.38
-10 -7 -19 375.25 16.15
-10 -7 -19 379.56 16.40
-10 -7 -20 2.28 1.61
10 -8 -26 7.78 1.67
10 8 -26 9.70 2.10
10 -8 -25 184.86 8.23
10 8 -25 183.59 8.12
10 8 -25 203.01 8.58
10 -8 -24 4.99 2.03
10 8 -24 4.36 2.01
10 -8 -24 5.60 1.93
10 8 -24 0.63 2.64
10 -8 -23 74.58 4.78
10 8 -23 84.80 5.15
10 8 -22 23.70 2.98
10 -8 -22 19.51 2.90
10 8 -22 22.46 3.44
10 8 -21 39.98 3.56
10 -8 -21 36.14 3.43
10 8 -21 37.50 3.90
10 8 -20 183.62 8.96
10 -8 -20 171.55 8.92
10 -8 -20 182.20 8.95
10 8 -19 96.61 5.71
10 -8 -19 92.28 5.68
10 -8 -19 95.75 5.60
10 -8 -18 483.56 20.73
10 8 -18 464.99 20.67
10 -8 -18 459.54 20.72
10 8 -17 69.48 4.75
10 -8 -17 67.92 4.75
10 -8 -17 75.06 4.65
-10 -8 16 41.05 4.56
10 -8 -16 49.64 3.70
10 8 -16 45.46 3.75
10 -8 -16 42.96 3.79
-10 -8 15 5.16 2.85
10 -8 -15 8.25 2.31
10 -8 -15 8.06 2.56
10 8 -15 4.35 2.39
10 8 -15 5.43 2.96
10 8 -14 33.94 4.26
-10 -8 14 34.33 4.21
10 -8 -14 26.96 4.30
10 8 -14 29.82 3.05
10 -8 -14 30.08 3.09
10 8 -14 30.45 3.56
10 8 -13 1.29 2.73
-10 -8 13 3.09 2.50
10 -8 -13 2.05 2.87
10 8 -13 0.40 2.05
10 -8 -13 0.17 2.22
10 8 -13 6.59 2.98
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10 -8 -12 656.86 29.31
10 8 -12 685.41 29.30
10 8 -12 641.37 27.29
10 -8 -12 631.01 27.42
10 8 -12 623.06 27.61
10 8 -11 16.26 3.07
-10 8 11 11.38 2.84
-10 -8 11 6.58 2.80
10 -8 -11 17.13 3.40
10 8 -11 14.52 2.35
10 -8 -11 19.02 2.68
-10 -8 11 10.76 1.79
10 8 -11 12.47 3.13
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-10 -8 10 278.80 14.01
10 -8 -10 290.25 13.93
10 8 -10 316.22 14.09
10 8 -10 280.84 12.31
10 8 -10 304.77 13.01
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-10 -8 9 133.63 7.93
10 -8 -9 135.45 7.70
10 8 -9 128.38 7.57
-10 -8 9 112.22 5.98
10 8 -9 139.28 7.18
10 8 -8 14.35 2.73
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10 -8 -8 16.42 2.84
-10 -8 8 12.37 2.10
10 8 -8 20.97 3.55
-10 8 7 235.78 11.85
10 -8 -7 213.60 11.27
10 8 -7 231.43 11.35
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-10 -8 6 350.64 16.85
10 -8 -6 336.01 16.10
10 8 -6 353.62 16.18
10 8 -5 434.25 18.61
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-10 -8 5 416.32 19.29
10 -8 -5 375.09 18.33
10 8 -4 428.89 18.25
-10 -8 4 404.26 18.93
10 -8 -4 374.12 17.95
-10 -8 3 180.90 9.76
10 -8 -3 174.81 8.74
-10 -8 2 443.08 20.57
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10 8 0 121.64 7.05
-10 -8 0 146.74 7.95
-10 -8 -1 66.65 4.19
-10 -8 -1 56.08 4.85
10 8 1 58.63 4.38
-10 -8 -1 68.83 3.80
-10 -8 -1 60.86 3.70
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-10 -8 -2 47.96 3.59
-10 -8 -2 53.25 4.42
10 8 2 45.18 3.83
-10 -8 -2 48.78 3.23
-10 -8 -2 49.14 3.12
-10 8 -2 53.23 3.57
-10 -8 -3 14.34 2.75
10 8 3 11.05 2.32
-10 -8 -3 13.89 1.95
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10 8 4 9.31 2.38
-10 -8 -4 8.72 2.03
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10 8 5 14.27 2.85
-10 -8 -5 18.65 2.39
-10 -8 -5 16.84 2.55
-10 -8 -5 15.20 2.17
10 8 6 244.46 13.00
-10 -8 -6 264.80 11.64
-10 -8 -6 259.59 11.90
-10 -8 -6 266.24 11.48
10 -8 7 28.47 4.30
10 8 7 30.80 4.02
-10 -8 -7 44.22 3.28
-10 -8 -7 43.65 3.71
-10 -8 -7 42.69 2.99
-10 8 -7 45.60 3.81
-10 -8 -8 1366.60 59.90
10 8 8 1313.31 61.63
-10 -8 -8 1456.10 59.88
-10 -8 -8 1405.44 60.17
-10 -8 -8 1456.94 59.64
-10 8 -8 1561.23 60.13
-10 -8 -9 156.71 8.21
-10 -8 -9 157.95 7.91
-10 -8 -9 167.63 8.45
-10 -8 -9 157.45 7.59
-10 8 -9 162.44 8.28
-10 -8 -10 48.80 4.34
-10 -8 -10 54.49 3.78
-10 -8 -10 56.52 4.50
-10 8 -10 50.93 4.18
-10 -8 -11 307.51 14.68
-10 -8 -11 311.86 14.40
-10 -8 -11 322.57 15.06
-10 8 -11 347.90 14.87
-10 -8 -12 35.52 3.87
-10 -8 -12 31.66 2.94
-10 -8 -12 36.72 3.99
-10 8 -12 34.82 3.60
-10 -8 -13 107.60 6.33
-10 -8 -13 107.44 5.84
-10 -8 -13 108.03 6.69
-10 8 -13 116.31 6.37
-10 -8 -14 32.93 3.51
-10 -8 -14 32.35 3.82
-10 -8 -14 24.78 2.61
-10 8 -14 33.90 3.34
-10 -8 -15 173.46 8.46
-10 -8 -15 165.49 8.81
-10 8 -15 170.59 8.40
-10 -8 -16 99.67 5.45
-10 -8 -16 94.04 5.79
-10 8 -16 94.68 5.36
-10 -8 -17 6.17 2.37
-10 -8 -17 5.03 2.53
-10 -8 -17 6.77 2.70
-10 -8 -18 2.39 2.10
-10 -8 -18 2.73 2.21
-10 -8 -18 1.96 2.32
-10 -8 -19 226.04 9.89
-10 -8 -19 218.57 10.12
-10 -8 -20 56.68 3.27
10 -9 -26 0.72 1.40
10 9 -25 27.06 2.16
10 -9 -25 26.50 2.32
10 -9 -25 27.60 2.32
10 -9 -24 1.98 1.89
10 9 -24 3.57 1.85
10 -9 -24 0.42 1.77
10 -9 -23 164.17 8.34
10 -9 -23 179.51 8.18
10 9 -22 64.80 4.20
10 -9 -22 62.15 4.23
10 9 -21 33.16 3.20
10 -9 -21 27.69 3.18
10 9 -20 263.65 11.72
10 -9 -20 236.77 11.64
10 -9 -20 246.24 11.70
10 9 -19 26.05 3.01
10 -9 -19 22.56 3.10
10 -9 -19 17.70 2.88
10 -9 -18 18.16 2.83
10 9 -18 16.29 2.86
10 -9 -18 14.31 3.04
10 -9 -17 6.87 2.43
10 9 -17 7.75 2.59
10 -9 -17 6.15 2.74
-10 -9 16 1.68 2.69
10 -9 -16 4.30 2.52
10 -9 -16 7.45 2.28
10 9 -16 6.36 2.53
-10 -9 15 152.29 9.40
10 -9 -15 162.57 8.08
10 9 -15 155.07 7.95
10 -9 -15 158.65 8.02
10 9 -14 12.75 3.49
-10 -9 14 10.30 3.10
10 -9 -14 11.01 3.60
10 9 -14 11.20 2.43
10 -9 -14 14.03 2.63
-10 -9 13 256.75 13.84
10 -9 -13 296.16 14.44
10 9 -13 261.98 13.99
10 -9 -13 266.75 12.34
10 9 -13 264.12 12.18
10 9 -12 2.71 2.79
-10 -9 12 5.47 2.82
10 -9 -12 5.04 2.74
10 9 -12 6.85 2.15
10 -9 -12 8.07 2.37
10 9 -11 6.08 2.86
-10 -9 11 3.32 2.62
10 -9 -11 6.16 2.79
10 9 -11 8.88 2.14
10 -9 -11 10.99 2.46
-10 -9 11 6.85 1.75
10 9 -10 4.23 2.53
-10 -9 10 4.08 2.63
10 -9 -10 2.29 2.52
-10 -9 10 4.45 1.64
10 9 -10 2.99 1.99
-10 -9 9 94.15 6.36
10 -9 -9 85.80 5.82
10 9 -9 84.30 5.82
-10 -9 9 76.96 4.32
10 9 -8 51.97 4.27
-10 -9 8 46.96 3.06
10 -9 -7 292.58 14.85
10 9 -7 331.23 15.02
10 9 -6 10.37 2.50
-10 -9 6 14.46 3.07
10 9 -5 1108.50 46.21
-10 -9 5 1046.32 46.86
10 9 -4 97.81 5.72
-10 -9 4 79.67 6.05
-10 -9 3 157.04 8.92
-10 -9 2 45.22 4.25
-10 -9 1 2.76 2.43
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-10 -9 0 114.72 6.08
-10 -9 0 118.60 5.76
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-10 -9 -1 239.69 12.14
-10 -9 -1 229.28 10.67
-10 -9 -1 237.21 10.67
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-10 -9 -2 36.60 3.85
10 9 2 28.80 3.17
-10 -9 -2 36.27 2.80
-10 9 -2 44.00 3.14
-10 -9 -2 37.35 2.78
10 9 3 149.91 8.55
-10 -9 -3 160.59 7.92
-10 9 -3 173.77 7.97
-10 -9 -3 157.45 7.65
10 9 4 824.75 38.09
-10 -9 -4 884.80 37.07
-10 -9 -4 898.52 36.88
10 9 5 1176.32 53.52
-10 -9 -5 1258.54 52.23
-10 -9 -5 1276.53 52.09
10 9 6 3009.51 134.12
-10 -9 -6 3328.07 132.73
-10 -9 -6 3298.80 132.87
-10 -9 -6 3254.65 132.51
-10 9 -6 3632.21 132.96
10 -9 7 47.38 5.06
10 9 7 53.33 5.08
-10 -9 -7 63.13 4.20
-10 -9 -7 66.33 4.42
-10 -9 -7 58.39 3.81
-10 9 -7 68.29 4.48
-10 -9 -8 314.64 14.04
-10 -9 -8 316.49 14.36
-10 -9 -8 301.35 13.71
-10 9 -8 333.50 14.28
-10 -9 -9 222.93 10.82
-10 -9 -9 237.23 11.25
-10 -9 -9 222.71 10.46
-10 9 -9 244.11 11.09
-10 -9 -10 9.85 3.12
-10 -9 -10 8.24 2.85
-10 -9 -10 12.51 2.48
-10 9 -10 8.49 2.87
-10 -9 -11 23.15 3.48
-10 -9 -11 20.36 2.73
-10 -9 -11 22.97 3.39
-10 9 -11 22.92 3.20
-10 -9 -12 34.95 3.71
-10 -9 -12 35.27 3.86
-10 -9 -12 32.41 3.12
-10 9 -12 33.34 3.50
-10 -9 -13 41.35 3.83
-10 -9 -13 37.56 3.20
-10 -9 -13 40.94 3.99
-10 9 -13 42.95 3.73
-10 -9 -14 133.43 6.85
-10 -9 -14 118.90 6.41
-10 -9 -14 131.61 7.19
-10 9 -14 130.81 6.83
-10 -9 -15 129.38 6.44
-10 -9 -15 121.07 6.71
-10 -9 -15 105.65 5.86
-10 9 -15 128.30 6.38
-10 -9 -16 35.41 3.18
-10 -9 -16 33.31 3.42
-10 -9 -17 104.88 5.33
-10 -9 -17 92.55 5.46
-10 -9 -18 370.36 15.83
-10 -9 -18 361.58 16.12
-10 -9 -19 12.27 1.90
-10 -9 -19 8.99 2.15
10 -10 -26 10.90 1.52
10 -10 -25 21.81 2.14
10 -10 -25 20.63 2.05
10 -10 -24 54.08 3.35
10 10 -24 51.13 3.14
10 -10 -24 51.31 3.47
10 -10 -23 4.10 2.17
10 -10 -23 6.63 2.12
10 -10 -22 143.37 7.27
10 10 -21 27.95 2.96
10 -10 -21 29.07 3.07
10 10 -20 282.66 13.16
10 -10 -20 283.13 13.27
10 -10 -20 307.45 13.44
10 -10 -19 227.70 10.93
10 10 -19 227.60 10.75
10 -10 -19 231.44 10.94
10 -10 -18 449.75 19.68
10 10 -18 444.57 19.50
10 -10 -18 438.73 19.65
10 10 -17 317.22 14.20
10 -10 -17 322.66 14.38
10 -10 -17 324.88 14.39
10 -10 -17 298.80 13.78
-10 -10 16 160.40 10.00
10 -10 -16 178.53 8.62
10 10 -16 173.92 8.50
10 -10 -16 169.38 8.64
-10 -10 15 1.11 2.82
10 -10 -15 1.47 2.19
10 -10 -15 2.92 2.39
10 10 -15 1.23 2.23
-10 -10 14 160.05 9.83
10 10 -14 166.11 8.20
10 -10 -14 171.75 8.38
-10 -10 13 100.58 7.36
10 -10 -13 105.59 7.65
10 10 -13 114.95 7.66
10 -10 -13 117.95 6.06
10 10 -13 101.80 5.78
10 10 -12 17.54 3.42
-10 -10 12 23.60 3.82
10 -10 -12 22.30 3.66
10 10 -12 23.26 2.62
10 -10 -12 28.37 2.82
-10 -10 11 183.31 10.05
10 -10 -11 192.15 10.09
10 10 -11 170.56 9.75
10 10 -11 176.31 8.01
10 -10 -11 181.32 8.31
-10 -10 10 349.65 17.37
10 -10 -10 395.60 17.45
10 10 -10 385.37 17.30
10 10 -10 359.56 15.32
-10 -10 10 322.56 15.03
10 10 -9 6.73 2.59
-10 -10 9 5.28 2.72
10 -10 -9 5.02 2.53
-10 -10 9 7.95 1.80
10 10 -8 5.79 2.44
-10 -10 8 6.05 1.87
10 10 -7 43.03 3.98
-10 -10 7 44.13 4.46
-10 -10 7 37.96 2.97
10 10 -6 322.61 15.09
-10 -10 6 306.27 15.74
10 10 -5 690.25 29.97
-10 -10 5 673.22 30.72
10 10 -4 18.00 2.87
-10 -10 4 23.82 3.40
-10 -10 3 694.02 31.07
-10 -10 2 41.88 4.28
-10 -10 2 43.39 2.90
-10 -10 1 9.82 2.36
-10 -10 1 9.98 2.75
-10 -10 0 6.47 2.30
-10 -10 0 7.21 2.60
-10 -10 0 6.27 1.68
-10 -10 -1 277.86 12.51
-10 -10 -1 264.36 13.74
-10 -10 -1 272.09 12.33
-10 -10 -1 285.95 12.34
-10 -10 -2 126.48 6.40
-10 -10 -2 111.14 7.30
-10 -10 -2 121.28 6.16
-10 -10 -2 123.55 6.15
-10 -10 -3 2.52 2.26
-10 -10 -3 1.51 1.75
-10 -10 -4 181.52 8.80
-10 -10 -4 181.37 8.56
-10 -10 -5 336.08 15.39
-10 -10 -5 346.15 15.37
-10 -10 -5 338.37 15.15
-10 10 -5 363.36 15.50
-10 -10 -6 304.13 13.92
-10 -10 -6 319.04 13.95
-10 -10 -6 315.28 13.71
-10 10 -6 342.66 14.07
-10 -10 -7 1587.49 64.41
-10 -10 -7 1569.15 64.48
-10 -10 -7 1566.44 64.15
-10 10 -7 1728.51 64.54
-10 -10 -8 1001.16 42.19
-10 -10 -8 976.12 42.30
-10 -10 -8 990.61 41.90
-10 10 -8 1038.75 42.30
-10 -10 -9 1140.49 47.54
-10 -10 -9 1102.96 47.68
-10 10 -9 1190.09 47.65
-10 -10 -9 1102.97 47.18
-10 -10 -10 8.39 2.43
-10 -10 -10 8.33 2.71
-10 10 -10 6.60 2.68
-10 -10 -11 116.18 6.41
-10 -10 -11 124.98 6.93
-10 10 -11 120.56 6.68
-10 -10 -12 211.95 10.33
-10 -10 -12 213.75 10.74
-10 10 -12 233.08 10.61
-10 -10 -13 184.61 8.99
-10 -10 -13 180.49 9.23
-10 -10 -13 171.89 8.72
-10 10 -13 192.40 8.99
-10 -10 -14 0.86 2.50
-10 -10 -14 2.85 1.96
-10 -10 -14 1.79 2.53
-10 10 -14 2.12 2.32
-10 -10 -15 169.65 7.89
-10 -10 -15 145.34 7.46
-10 -10 -15 167.53 8.15
-10 -10 -16 2.61 2.29
-10 -10 -16 0.16 2.20
-10 -10 -17 112.19 5.58
-10 -10 -17 102.81 5.64
-10 -10 -18 4.19 1.97
-10 -10 -18 5.41 2.25
-10 -10 -19 92.90 4.64
-10 -10 -19 93.76 4.93
10 -11 -25 18.24 1.96
10 -11 -25 15.79 1.91
10 11 -25 20.75 2.54
10 -11 -24 64.73 3.78
10 -11 -24 66.17 3.97
10 11 -24 69.63 4.35
10 -11 -23 83.87 4.83
10 -11 -23 85.32 4.70
10 11 -23 94.00 5.33
10 -11 -22 360.80 16.53
10 -11 -22 376.75 16.37
10 11 -22 396.69 16.86
10 11 -21 38.61 3.18
10 -11 -21 32.66 3.24
10 11 -21 41.43 3.99
10 11 -20 121.70 6.32
10 -11 -20 116.04 6.42
10 -11 -20 119.66 6.50
10 11 -19 31.26 3.00
10 -11 -19 22.40 3.05
10 -11 -19 26.55 3.00
10 11 -18 80.04 4.94
10 -11 -18 80.41 5.05
10 -11 -18 87.67 5.26
10 11 -17 51.85 3.68
10 -11 -17 51.91 3.91
10 -11 -17 54.56 3.90
10 -11 -17 41.47 3.16
-10 -11 16 5.65 3.13
10 -11 -16 8.64 2.44
10 -11 -16 8.70 2.64
10 11 -16 10.31 2.45
-10 -11 15 14.24 3.38
10 -11 -15 13.37 2.39
10 -11 -15 13.51 2.70
10 11 -15 11.51 2.36
10 11 -15 16.44 3.46
-10 -11 14 38.77 4.73
10 11 -14 38.65 3.31
10 -11 -14 52.04 3.70
10 11 -14 44.32 4.22
10 11 -13 43.02 4.99
-10 -11 13 46.18 4.92
10 -11 -13 43.24 5.06
10 -11 -13 47.82 3.60
10 11 -13 42.05 3.30
10 11 -13 50.87 4.34
10 11 -12 22.47 3.99
-10 -11 12 29.93 4.05
10 -11 -12 32.25 4.17
10 11 -12 26.90 2.68
10 -11 -12 31.70 2.99
10 11 -12 32.16 3.75
10 11 -11 7.09 3.04
-10 -11 11 12.00 3.13
10 -11 -11 2.63 2.63
10 -11 -11 8.24 2.29
-10 -11 11 3.08 1.54
10 11 -11 7.33 3.17
10 11 -10 3.53 2.72
10 -11 -10 4.14 2.71
10 -11 -10 7.24 2.20
-10 -11 10 5.20 1.69
10 11 -10 5.20 3.22
10 11 -9 0.92 2.45
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10 11 -9 4.84 3.12
-10 -11 9 2.40 1.40
10 11 -8 310.08 15.23
-10 -11 8 293.21 13.62
10 11 -8 343.85 14.76
-10 -11 8 318.79 13.62
10 11 -7 6.42 2.47
-10 -11 7 8.23 2.02
10 11 -7 9.86 3.29
-10 -11 7 4.41 1.47
10 11 -6 169.18 9.18
-10 -11 6 171.86 9.98
-10 -11 6 170.43 8.06
10 11 -6 176.32 8.95
-10 -11 6 166.46 7.86
10 11 -5 28.73 3.38
-10 -11 5 20.21 3.59
10 11 -5 29.88 3.67
-10 -11 5 26.80 2.28
10 11 -4 142.43 7.59
-10 -11 4 137.90 8.26
-10 -11 4 136.90 6.29
-10 -11 3 65.60 5.34
10 11 -3 55.92 3.62
-10 -11 3 67.43 3.71
-10 -11 2 6.85 3.02
-10 -11 2 7.97 2.11
-10 -11 1 20.46 3.21
-10 -11 1 24.18 3.84
-10 -11 1 20.24 2.84
-10 -11 1 19.05 2.76
-10 -11 0 2.51 2.65
-10 -11 0 4.55 3.02
-10 -11 -1 48.02 3.55
-10 -11 -1 49.73 4.52
-10 -11 -1 46.75 3.23
-10 -11 -1 48.64 3.27
-10 -11 -2 555.59 23.69
-10 -11 -2 525.46 24.93
-10 -11 -2 547.76 23.61
-10 -11 -2 562.42 23.57
-10 -11 -3 86.38 4.91
-10 -11 -3 83.13 4.68
-10 -11 -3 74.78 4.52
-10 -11 -4 44.38 3.60
-10 -11 -4 42.63 3.13
-10 -11 -5 2255.87 94.50
-10 -11 -5 2198.67 94.53
-10 -11 -5 2305.73 94.42
-10 11 -5 2396.64 94.65
-10 -11 -6 112.42 5.26
-10 -11 -6 119.92 5.28
-10 -11 -6 112.20 4.84
-10 11 -6 126.70 5.32
-10 -11 -7 2478.96 104.05
-10 -11 -7 2544.96 104.16
-10 -11 -7 2441.47 103.86
-10 11 -7 2633.85 104.14
-10 -11 -8 18.48 3.27
-10 -11 -8 21.69 3.07
-10 -11 -8 20.17 3.02
-10 -11 -8 21.56 2.58
-10 11 -8 25.07 3.23
-10 -11 -9 6.43 2.60
-10 -11 -9 4.98 2.62
-10 -11 -9 5.02 1.91
-10 11 -9 3.88 2.63
-10 -11 -10 35.06 3.58
-10 -11 -10 36.09 3.47
-10 -11 -10 32.92 2.80
-10 11 -10 29.49 3.35
-10 -11 -11 85.24 5.13
-10 -11 -11 86.43 5.44
-10 11 -11 89.92 5.39
-10 -11 -12 140.53 7.23
-10 -11 -12 133.38 7.44
-10 11 -12 143.90 7.34
-10 -11 -13 40.15 3.31
-10 -11 -13 37.64 3.55
-10 -11 -14 6.38 2.08
-10 -11 -14 7.77 2.53
-10 -11 -15 111.64 5.72
-10 -11 -15 103.13 5.47
-10 -11 -15 102.83 5.81
-10 -11 -16 155.38 7.39
-10 -11 -16 145.04 7.45
-10 -11 -16 157.98 7.91
-10 -11 -17 77.40 4.19
-10 -11 -17 66.96 4.13
-10 -11 -18 40.16 2.84
-10 -11 -19 358.68 14.20
-10 -11 -19 299.01 14.33
10 -12 -25 5.35 1.48
10 -12 -25 4.53 1.48
10 12 -25 4.95 2.13
10 -12 -24 28.97 2.44
10 -12 -24 30.47 2.62
10 12 -24 33.78 3.11
10 -12 -23 13.33 2.18
10 12 -23 17.50 2.96
10 -12 -22 6.74 2.24
10 -12 -22 5.63 2.09
10 12 -22 2.18 2.89
10 -12 -21 37.89 3.29
10 12 -21 39.99 3.99
10 12 -20 21.59 2.60
10 -12 -20 15.55 2.55
10 -12 -20 17.67 2.69
10 -12 -19 616.48 26.52
10 12 -19 614.69 26.21
10 -12 -19 610.14 26.39
10 12 -18 43.01 3.32
10 -12 -18 43.52 3.46
10 -12 -18 39.52 3.65
10 -12 -18 39.36 2.88
10 12 -17 789.24 33.26
10 -12 -17 804.31 33.52
10 -12 -17 809.23 33.57
10 -12 -17 756.36 33.06
10 -12 -16 406.60 17.07
10 12 -16 365.24 16.67
10 -12 -16 373.72 16.95
-10 -12 15 349.31 18.44
10 -12 -15 376.39 16.70
10 12 -15 367.38 16.40
10 -12 -15 367.21 16.64
10 12 -15 400.12 17.10
-10 -12 14 1009.30 45.90
10 12 -14 980.64 43.56
10 -12 -14 1102.10 43.97
10 -12 -14 1037.13 43.83
10 12 -14 1094.76 44.23
10 12 -13 2.86 2.92
-10 -12 13 0.96 3.20
10 -12 -13 3.76 3.09
10 -12 -13 4.64 2.25
10 12 -13 2.50 2.91
10 12 -12 307.49 15.69
10 -12 -12 312.94 15.97
10 -12 -12 298.53 13.78
10 12 -12 311.30 14.33
10 12 -11 0.22 2.67
10 -12 -11 1.60 3.07
10 -12 -11 -0.31 2.01
-10 -12 11 -1.50 1.59
10 12 -11 -0.21 3.20
10 12 -10 6.47 2.95
10 -12 -10 3.88 2.75
10 -12 -10 5.00 2.19
-10 -12 10 5.66 1.66
10 12 -10 6.60 3.22
10 12 -9 50.30 4.68
-10 -12 9 49.83 3.18
10 12 -9 49.90 4.53
-10 -12 9 53.67 3.11
10 12 -8 9.04 2.81
-10 -12 8 13.62 2.00
10 12 -8 14.70 3.52
-10 -12 8 8.76 1.71
10 12 -7 219.82 11.49
-10 -12 7 213.61 10.04
10 12 -7 241.65 11.10
-10 -12 7 222.79 10.00
10 12 -6 55.16 4.56
-10 -12 6 55.84 3.58
10 12 -6 53.70 4.46
-10 -12 6 56.10 3.34
10 12 -5 309.21 14.34
10 12 -5 273.60 13.45
-10 -12 5 296.53 12.88
10 12 -4 16.67 3.06
-10 -12 4 19.11 3.51
10 12 -4 12.12 2.74
-10 -12 4 21.59 2.12
-10 -12 3 978.99 37.88
-10 -12 3 1015.72 35.51
-10 -12 2 72.54 5.84
-10 -12 2 77.48 4.30
10 12 -2 77.02 3.88
-10 -12 2 79.10 4.28
-10 -12 1 395.95 14.79
-10 -12 1 369.12 16.53
-10 -12 1 364.94 14.56
-10 -12 1 360.79 14.54
-10 -12 0 31.63 4.45
-10 -12 0 29.52 4.94
-10 -12 0 36.03 4.23
-10 -12 -1 514.72 21.78
-10 -12 -1 485.88 23.20
-10 -12 -1 490.44 21.68
-10 -12 -1 516.85 21.67
-10 -12 -2 26.03 2.86
-10 -12 -2 25.23 3.41
-10 -12 -2 19.82 2.44
-10 -12 -2 23.48 2.51
-10 -12 -3 143.79 7.11
-10 -12 -3 132.42 7.02
-10 -12 -3 143.39 6.97
-10 -12 -4 200.17 9.60
-10 -12 -4 205.86 9.55
-10 -12 -5 95.46 5.54
-10 -12 -5 98.19 5.37
-10 -12 -6 263.39 6.01
-10 -12 -6 255.70 6.23
-10 -12 -6 261.40 5.70
-10 -12 -7 1492.19 62.64
-10 -12 -7 1503.77 62.79
-10 12 -7 1527.12 62.71
-10 -12 -7 1493.20 62.52
-10 -12 -8 384.64 17.38
-10 -12 -8 381.94 17.48
-10 -12 -8 395.41 17.14
-10 12 -8 396.99 17.41
-10 -12 -9 175.92 8.89
-10 -12 -9 186.30 8.92
-10 -12 -9 168.14 8.78
-10 -12 -9 174.41 8.46
-10 12 -9 179.79 8.85
-10 -12 -10 85.99 5.11
-10 -12 -10 73.72 4.91
-10 -12 -10 70.93 4.85
-10 -12 -10 73.25 4.40
-10 -12 -11 2.15 2.68
-10 -12 -11 0.55 2.39
-10 -12 -11 0.10 2.42
-10 -12 -12 107.89 5.94
-10 -12 -12 101.44 5.95
-10 -12 -13 54.92 4.01
-10 -12 -13 53.44 3.89
-10 -12 -14 100.70 5.46
-10 -12 -14 99.40 5.63
-10 -12 -15 24.43 2.42
-10 -12 -15 20.27 2.62
-10 -12 -16 77.25 4.32
-10 -12 -16 85.38 4.67
-10 -12 -17 50.73 3.28
-10 -12 -18 88.66 4.53
-10 -12 -19 210.82 9.21
10 -13 -25 -0.19 1.31
10 -13 -25 -0.09 1.38
10 13 -25 1.20 1.89
10 -13 -24 62.24 3.62
10 -13 -24 68.55 3.89
10 13 -24 69.96 4.16
10 -13 -23 100.00 5.19
10 13 -23 107.75 5.77
10 -13 -22 54.44 3.61
10 -13 -22 52.95 3.48
10 13 -22 55.92 4.23
10 -13 -21 399.55 18.27
10 -13 -21 422.22 18.14
10 13 -21 446.41 18.67
10 -13 -20 34.79 3.09
10 -13 -20 28.92 3.06
10 -13 -19 605.64 25.74
10 13 -19 586.66 25.35
10 -13 -19 595.92 25.59
10 -13 -18 17.06 2.66
10 13 -18 17.88 2.44
10 -13 -18 20.28 2.78
10 -13 -18 13.99 2.04
10 -13 -17 117.68 6.48
10 -13 -17 128.38 6.59
10 -13 -17 113.62 6.00
10 -13 -16 7.59 2.34
10 -13 -16 7.22 2.43
10 -13 -16 7.03 1.98
-10 -13 15 19.83 4.10
10 -13 -15 22.47 2.94
10 -13 -15 18.96 2.94
10 13 -15 27.51 3.86
-10 -13 14 157.14 10.20
10 -13 -14 166.80 8.46
10 -13 -14 171.81 8.43
10 13 -14 181.79 9.02
-10 -13 13 253.14 14.11
10 -13 -13 260.11 12.01
10 13 -13 265.21 12.51
10 13 -12 385.32 18.88
10 -13 -12 386.88 19.12
10 -13 -12 375.16 16.77
10 13 -12 380.34 17.27
10 13 -11 39.89 4.63
10 -13 -11 38.71 4.40
10 -13 -11 37.22 3.00
10 13 -11 33.30 3.83
10 13 -10 430.56 19.24
10 -13 -10 408.18 17.24
-10 -13 10 361.88 16.73
10 13 -10 420.30 17.88
10 13 -9 4.88 2.78
-10 -13 9 5.43 1.67
10 13 -9 7.50 3.29
10 13 -8 29.01 3.71
-10 -13 8 32.65 2.56
10 13 -8 31.21 3.88
-10 -13 8 29.31 2.44
10 13 -7 56.81 4.90
-10 -13 7 60.69 3.67
10 13 -7 68.43 4.87
-10 -13 7 56.53 3.50
10 13 -6 179.35 9.73
-10 -13 6 176.19 8.33
10 13 -6 182.89 9.17
-10 -13 6 176.03 8.30
10 13 -5 8.44 2.79
10 13 -5 5.70 2.99
-10 -13 5 8.81 1.73
-10 -13 4 545.49 24.74
-10 -13 4 534.31 22.27
10 13 -4 480.02 22.59
-10 -13 4 535.52 22.31
-10 -13 3 9.36 3.22
-10 -13 3 14.32 1.88
-10 -13 3 10.63 1.98
10 13 -3 8.04 2.29
-10 -13 2 7.37 2.89
-10 -13 2 6.31 1.73
-10 -13 2 7.96 1.81
-10 -13 1 43.39 5.12
-10 -13 1 39.45 3.84
-10 -13 1 43.33 3.94
-10 -13 0 23.61 3.98
-10 -13 0 17.15 4.47
-10 -13 0 26.91 3.87
-10 -13 -1 472.78 19.81
-10 -13 -1 436.10 21.30
-10 -13 -1 439.63 19.71
-10 -13 -1 466.23 19.73
-10 -13 -2 6.71 2.34
-10 -13 -2 7.49 2.05
-10 -13 -2 7.23 2.08
-10 -13 -3 226.63 10.37
-10 -13 -3 205.58 10.26
-10 -13 -3 233.93 10.33
-10 -13 -4 483.50 20.33
-10 -13 -4 451.61 20.35
-10 -13 -4 463.86 20.28
-10 -13 -5 46.83 3.72
-10 -13 -5 41.46 3.50
-10 -13 -6 1669.56 68.74
-10 -13 -6 1625.87 68.90
-10 -13 -6 1663.16 68.72
-10 -13 -7 206.77 9.75
-10 -13 -7 198.45 9.91
-10 -13 -7 195.85 9.56
-10 -13 -8 51.96 4.13
-10 -13 -8 45.81 4.04
-10 -13 -8 48.06 3.56
-10 -13 -9 16.30 3.12
-10 -13 -9 17.16 3.04
-10 -13 -9 18.78 2.49
-10 -13 -10 92.97 5.60
-10 -13 -10 96.18 5.70
-10 -13 -10 90.06 5.11
-10 -13 -11 51.98 3.97
-10 -13 -11 45.81 3.78
-10 -13 -11 43.50 3.65
-10 -13 -12 41.20 3.57
-10 -13 -12 34.80 3.32
-10 -13 -12 37.51 3.31
-10 -13 -13 5.54 2.48
-10 -13 -13 6.77 2.29
-10 -13 -13 5.54 2.22
-10 -13 -14 19.34 2.46
-10 -13 -14 20.59 2.51
-10 -13 -15 3.15 1.80
-10 -13 -15 2.27 1.83
-10 -13 -16 2.32 1.50
-10 -13 -16 4.13 1.75
-10 -13 -16 5.43 2.59
-10 -13 -17 99.47 5.43
-10 -13 -19 136.14 6.16
10 -14 -25 1.44 1.32
10 14 -25 1.17 1.63
10 -14 -24 25.23 2.08
10 -14 -24 24.34 2.30
10 14 -24 27.26 2.68
10 -14 -23 3.73 1.79
10 14 -23 3.33 2.45
10 -14 -22 66.89 4.15
10 -14 -22 76.13 4.14
10 14 -22 78.09 4.83
10 -14 -21 19.45 2.49
10 -14 -21 20.31 2.40
10 14 -21 21.42 3.25
10 -14 -20 125.33 6.32
10 -14 -20 117.23 6.40
10 -14 -19 481.48 20.14
10 -14 -19 468.87 19.94
10 -14 -19 437.58 19.51
10 -14 -18 281.24 12.65
10 -14 -18 279.18 12.55
10 -14 -18 265.02 12.14
10 -14 -17 1094.06 45.61
10 -14 -17 1116.31 45.74
10 -14 -17 1058.33 45.32
10 -14 -16 24.74 2.92
10 -14 -16 20.94 2.93
10 -14 -16 22.61 2.45
10 -14 -15 1578.86 64.69
10 -14 -15 1526.27 64.58
-10 -14 14 9.87 3.46
10 -14 -14 13.56 2.62
10 -14 -14 17.09 2.73
10 14 -14 15.91 3.54
10 -14 -13 491.30 21.75
10 14 -13 517.09 22.26
10 -14 -12 71.21 4.46
10 14 -12 70.38 5.35
10 14 -11 184.03 9.99
10 -14 -11 187.94 7.91
10 14 -11 199.68 8.75
10 14 -10 160.62 9.27
10 -14 -10 142.38 7.32
-10 -14 10 145.60 6.91
10 14 -10 152.75 8.12
10 14 -9 6.66 3.06
-10 -14 9 5.55 1.75
10 -14 -9 2.06 2.14
10 14 -9 7.00 3.09
10 14 -8 6.30 2.91
-10 -14 8 8.13 1.88
10 14 -8 7.51 3.16
-10 -14 8 6.53 1.69
10 14 -7 6.93 2.73
-10 -14 7 7.49 1.94
10 14 -7 7.05 3.08
-10 -14 7 5.67 1.69
10 14 -6 106.83 6.92
-10 -14 6 106.26 5.48
10 14 -6 109.28 6.43
-10 -14 6 104.88 5.46
10 14 -5 -0.18 2.58
10 14 -5 -2.27 3.21
-10 -14 5 1.98 1.64
-10 -14 4 762.91 30.77
10 14 -4 666.69 31.07
-10 -14 4 743.03 30.79
-10 -14 3 48.10 4.90
-10 -14 3 50.00 3.16
-10 -14 3 44.29 3.11
-10 -14 2 421.83 17.96
-10 -14 2 416.32 15.50
-10 -14 2 410.75 15.45
-10 -14 1 145.71 9.02
-10 -14 1 155.69 7.33
10 14 -1 147.81 6.70
-10 -14 1 147.65 7.27
-10 -14 0 177.07 10.06
-10 -14 0 158.64 11.29
-10 -14 0 161.09 9.93
-10 -14 -1 730.53 26.20
-10 -14 -1 689.86 28.10
-10 -14 -1 678.48 26.15
-10 -14 -2 313.49 13.65
-10 -14 -2 287.57 13.55
-10 -14 -2 308.57 13.63
-10 -14 -3 29.30 3.02
-10 -14 -3 24.82 2.80
-10 -14 -3 31.25 2.91
-10 -14 -4 22.80 2.90
-10 -14 -4 22.53 2.84
-10 -14 -4 19.47 2.68
-10 -14 -5 65.11 4.26
-10 -14 -5 56.96 4.08
-10 -14 -6 55.75 4.14
-10 -14 -6 54.11 3.98
-10 -14 -7 -0.49 2.56
-10 -14 -7 -0.98 2.81
-10 -14 -7 -1.24 2.36
-10 -14 -8 18.77 3.13
-10 -14 -8 14.45 3.08
-10 -14 -8 19.30 2.59
-10 -14 -9 1.26 2.72
-10 -14 -9 -1.50 2.82
-10 -14 -9 -0.48 2.06
-10 -14 -10 472.47 19.76
-10 -14 -10 451.23 19.91
-10 -14 -10 428.08 19.46
-10 -14 -11 3.41 2.62
-10 -14 -11 2.08 2.45
-10 -14 -12 171.88 8.31
-10 -14 -12 163.29 8.34
-10 -14 -13 2.51 2.38
-10 -14 -13 5.03 2.18
-10 -14 -13 1.12 1.93
-10 -14 -14 22.43 2.63
-10 -14 -14 23.96 2.60
-10 -14 -14 15.73 2.27
-10 -14 -15 8.43 2.17
-10 -14 -15 4.76 1.83
-10 -14 -15 8.38 1.82
-10 -14 -16 -2.11 1.96
-10 -14 -16 0.50 1.44
-10 -14 -16 -1.99 2.41
-10 -14 -17 29.31 2.89
-10 -14 -18 67.57 3.90
10 -15 -25 32.84 2.22
10 15 -25 41.47 2.41
10 -15 -24 112.42 5.52
10 -15 -24 121.59 5.88
10 -15 -23 37.91 2.72
10 15 -23 53.60 3.53
10 -15 -22 131.51 6.58
10 15 -22 155.00 7.20
10 -15 -21 125.14 6.55
10 -15 -21 131.09 6.47
10 -15 -20 323.21 14.64
10 -15 -20 346.54 14.55
10 -15 -20 325.71 14.86
10 -15 -19 252.55 11.81
10 -15 -19 269.40 12.07
10 -15 -19 260.90 11.52
10 -15 -18 339.92 14.91
10 -15 -18 325.15 14.69
10 -15 -18 325.88 14.42
10 -15 -17 71.89 4.58
10 -15 -17 73.89 4.67
10 -15 -17 72.11 4.27
10 -15 -16 52.17 3.86
10 -15 -16 56.80 3.72
10 -15 -15 119.13 6.37
-10 -15 14 11.04 3.86
10 -15 -14 10.48 2.52
10 15 -14 16.48 3.42
10 -15 -13 246.61 11.69
10 15 -13 268.46 12.28
10 -15 -12 40.94 3.32
10 15 -12 33.18 4.10
10 15 -11 269.11 14.83
10 -15 -11 286.06 12.88
10 15 -11 293.75 13.49
10 15 -10 287.29 14.78
10 -15 -10 283.92 12.77
-10 -15 10 278.72 12.38
10 15 -10 287.77 13.38
10 15 -9 291.26 14.50
10 -15 -9 274.71 12.55
-10 -15 9 276.11 12.23
10 15 -9 284.83 13.22
10 15 -8 7.76 2.91
-10 -15 8 9.83 1.85
10 15 -8 9.77 3.19
-10 -15 8 6.22 1.81
10 15 -7 22.64 3.69
-10 -15 7 25.00 2.43
10 15 -7 26.10 3.60
-10 -15 7 22.20 2.33
10 15 -6 80.97 6.09
-10 -15 6 78.81 4.45
10 15 -6 87.86 5.57
-10 -15 6 80.08 4.51
10 15 -5 13.73 3.20
-10 -15 5 12.39 2.12
10 15 -5 7.18 3.27
-10 -15 4 10.78 1.97
-10 -15 4 10.32 2.06
10 15 -4 8.26 2.97
-10 -15 3 657.27 26.06
-10 -15 3 620.16 26.00
-10 -15 2 -0.93 2.79
-10 -15 2 2.02 1.83
-10 -15 2 2.54 1.85
10 15 -2 -0.64 2.12
-10 -15 1 47.73 5.09
-10 -15 1 44.19 3.51
-10 -15 1 47.84 3.42
-10 -15 0 15.99 3.26
-10 -15 0 11.78 3.85
-10 -15 0 10.11 2.99
-10 -15 -1 158.02 10.56
-10 -15 -1 142.68 11.65
-10 -15 -1 141.57 10.48
-10 -15 -2 1208.52 39.23
-10 -15 -2 1124.23 39.24
-10 -15 -2 1187.15 39.28
-10 -15 -3 192.18 9.03
-10 -15 -3 180.98 9.03
-10 -15 -3 191.30 9.08
-10 -15 -4 11.42 2.48
-10 -15 -4 5.08 2.42
-10 -15 -4 9.24 2.33
-10 -15 -5 355.81 15.95
-10 -15 -5 357.12 16.20
-10 -15 -5 363.77 16.04
-10 -15 -6 167.53 8.27
-10 -15 -6 165.70 8.30
-10 -15 -7 447.88 19.17
-10 -15 -7 416.92 19.40
-10 -15 -7 440.96 19.19
-10 -15 -8 59.01 4.24
-10 -15 -8 50.95 4.29
-10 -15 -8 52.53 3.84
-10 -15 -9 0.49 2.77
-10 -15 -9 1.51 2.74
-10 -15 -9 0.33 2.07
-10 -15 -10 4.55 2.66
-10 -15 -10 4.66 2.76
-10 -15 -10 6.46 2.15
-10 -15 -11 26.55 3.15
-10 -15 -11 19.29 3.00
-10 -15 -11 21.94 2.51
-10 -15 -12 199.48 9.24
-10 -15 -12 184.86 9.34
-10 -15 -13 20.66 2.73
-10 -15 -13 20.42 2.70
-10 -15 -14 21.23 2.57
-10 -15 -14 19.21 2.49
-10 -15 -15 10.41 2.12
-10 -15 -15 13.84 2.03
-10 -15 -16 30.07 2.42
-10 -15 -16 23.19 2.18
-10 -15 -16 26.19 2.82
-10 -15 -17 2.96 1.63
-10 -15 -17 4.66 2.02
-10 -15 -18 91.26 4.33
-10 -15 -18 84.89 4.54
10 -16 -24 2.39 1.38
10 16 -24 2.44 1.71
10 -16 -23 124.83 6.00
10 -16 -23 131.76 6.38
10 16 -23 145.28 6.51
10 -16 -22 3.78 1.66
10 16 -22 3.12 2.40
10 -16 -21 26.58 2.46
10 -16 -21 28.27 2.41
10 16 -21 26.72 3.18
10 -16 -20 20.13 2.49
10 -16 -20 17.25 2.33
10 -16 -20 16.72 2.20
10 -16 -19 7.78 2.19
10 -16 -19 5.13 2.14
10 -16 -19 12.43 2.11
10 -16 -19 8.37 1.70
10 -16 -18 707.09 29.52
10 -16 -18 686.61 29.33
10 -16 -17 5.64 2.23
10 -16 -17 11.40 2.04
10 -16 -16 382.57 17.05
10 -16 -16 393.14 16.99
10 -16 -15 50.55 3.87
10 -16 -15 60.81 3.89
10 -16 -14 654.72 28.90
10 16 -14 714.65 29.38
10 -16 -13 293.72 13.59
10 16 -13 317.47 14.18
10 -16 -12 7.58 2.23
10 16 -12 7.34 3.13
10 -16 -11 961.51 41.46
10 16 -11 1033.21 42.05
10 16 -10 29.28 4.50
10 -16 -10 32.76 2.92
-10 -16 10 33.57 2.51
10 16 -10 31.40 3.78
10 16 -9 161.27 9.74
10 -16 -9 162.27 7.84
-10 -16 9 157.92 7.52
10 16 -9 172.69 8.61
10 16 -8 7.28 3.11
-10 -16 8 6.15 1.81
10 16 -8 8.55 3.14
-10 -16 8 4.80 1.71
10 16 -7 6.84 3.08
-10 -16 7 3.15 1.77
10 16 -7 4.44 3.09
-10 -16 7 3.58 1.80
10 16 -6 4.96 3.02
-10 -16 6 7.17 1.91
10 16 -6 11.01 3.23
-10 -16 6 6.79 1.97
-10 -16 5 440.25 18.72
10 16 -5 432.98 19.39
-10 -16 5 430.43 18.81
-10 -16 4 6.71 1.78
-10 -16 4 6.32 2.03
10 16 -4 0.83 3.36
-10 -16 3 1712.51 68.52
10 16 -3 1526.08 68.66
-10 -16 3 1705.07 68.55
-10 -16 2 443.40 20.28
-10 -16 2 432.36 17.66
-10 -16 2 434.81 17.70
-10 -16 1 188.49 10.14
-10 -16 1 190.21 7.84
-10 -16 1 191.46 7.89
-10 -16 0 3129.96 85.60
-10 -16 0 3204.53 82.32
-10 -16 0 3176.76 82.31
-10 -16 -1 2.56 3.17
-10 -16 -1 4.84 3.01
-10 -16 -2 680.57 28.14
-10 -16 -2 637.97 28.21
10 16 2 661.64 27.34
-10 -16 -2 655.95 28.22
-10 -16 -3 29.52 3.04
-10 -16 -3 23.77 2.95
-10 -16 -3 28.82 3.07
-10 -16 -4 76.00 4.66
-10 -16 -4 68.04 4.72
-10 -16 -4 79.53 4.67
-10 -16 -5 5.95 2.40
-10 -16 -5 7.14 2.55
-10 -16 -5 5.76 2.28
-10 -16 -6 3.43 2.40
-10 -16 -6 2.83 2.34
-10 -16 -7 46.32 3.72
-10 -16 -7 43.43 3.57
-10 -16 -8 11.70 2.86
-10 -16 -8 12.93 3.06
-10 -16 -8 15.64 2.56
-10 -16 -9 442.45 18.37
-10 -16 -9 406.01 18.58
-10 -16 -9 399.25 18.27
-10 -16 -10 379.81 15.84
-10 -16 -10 346.99 16.00
-10 -16 -10 334.67 15.60
-10 -16 -11 600.55 24.61
-10 -16 -11 572.33 24.83
-10 -16 -11 547.60 24.39
-10 -16 -12 65.62 4.24
-10 -16 -12 64.08 4.45
-10 -16 -13 129.85 6.49
-10 -16 -13 124.90 6.65
-10 -16 -14 2.04 2.03
-10 -16 -14 4.24 2.07
-10 -16 -15 18.51 2.30
-10 -16 -15 22.00 2.30
-10 -16 -16 4.88 1.76
-10 -16 -16 5.75 1.49
-10 -16 -16 5.30 2.04
-10 -16 -17 -0.49 1.56
-10 -16 -17 1.29 1.79
-10 -16 -18 0.89 1.28
-10 -16 -18 -0.56 1.48
10 -17 -24 33.08 2.33
10 17 -24 37.56 2.41
10 -17 -23 15.31 1.91
10 17 -23 15.72 2.17
10 -17 -22 26.13 2.11
10 17 -22 33.32 2.83
10 -17 -21 48.17 3.05
10 17 -21 56.57 3.76
10 -17 -20 409.27 18.18
10 17 -20 458.99 18.71
10 -17 -19 68.10 3.83
10 -17 -19 64.78 3.69
10 -17 -18 101.65 5.51
10 -17 -18 110.32 5.37
10 -17 -18 104.51 5.38
10 -17 -17 54.77 3.71
10 -17 -17 57.06 3.59
10 -17 -16 5.69 2.14
10 -17 -16 4.15 1.90
10 -17 -15 129.83 6.96
10 -17 -15 152.09 7.12
10 -17 -14 43.48 3.46
10 -17 -14 39.31 3.26
10 17 -14 49.96 4.17
10 -17 -13 39.79 3.18
10 17 -13 39.08 3.97
10 -17 -12 41.03 3.24
10 17 -12 43.50 4.05
10 17 -11 246.01 11.80
10 17 -10 171.31 8.84
-10 -17 9 31.43 2.48
10 17 -9 35.07 3.71
-10 -17 8 38.68 2.78
-10 -17 8 43.18 3.03
10 17 -8 37.44 4.02
10 17 -7 171.09 10.49
-10 -17 7 184.21 8.49
10 17 -7 184.81 9.38
-10 -17 7 191.23 8.76
10 17 -6 226.50 12.53
-10 -17 6 240.33 10.63
10 17 -6 243.66 11.46
-10 -17 6 230.66 10.80
-10 -17 5 462.78 19.50
10 17 -5 458.71 20.17
-10 -17 5 441.26 19.62
-10 -17 4 376.71 16.47
10 17 -4 373.75 17.07
-10 -17 4 380.54 16.58
-10 -17 3 567.73 23.50
10 17 -3 522.43 23.79
-10 -17 3 546.65 23.50
-10 -17 2 76.82 6.63
-10 -17 2 76.11 4.45
10 17 -2 61.96 4.72
-10 -17 2 77.30 4.53
-10 -17 1 6.22 3.10
-10 -17 1 -0.15 1.96
-10 -17 1 3.55 2.07
10 17 -1 -1.73 2.36
-10 -17 0 18.41 3.95
-10 -17 0 24.11 2.87
-10 -17 0 23.85 2.85
-10 -17 -1 258.19 11.77
10 17 1 274.09 11.10
-10 -17 -2 898.56 30.63
-10 -17 -2 814.71 30.68
-10 -17 -2 848.43 30.76
-10 -17 -3 92.56 8.54
-10 -17 -3 95.30 8.60
-10 -17 -3 92.57 8.62
-10 -17 -4 399.42 17.21
-10 -17 -4 366.02 17.37
-10 -17 -4 403.15 17.36
-10 -17 -5 20.15 2.83
-10 -17 -5 20.67 3.08
-10 -17 -5 15.87 2.67
-10 -17 -6 60.93 4.16
-10 -17 -6 57.90 4.23
-10 -17 -7 20.95 2.93
-10 -17 -7 20.52 2.86
-10 -17 -8 18.06 2.89
-10 -17 -8 19.20 3.17
-10 -17 -8 19.01 2.75
-10 -17 -9 73.29 4.62
-10 -17 -9 63.89 4.82
-10 -17 -9 67.01 4.47
-10 -17 -10 4.40 2.66
-10 -17 -10 5.76 2.78
-10 -17 -10 5.16 2.20
-10 -17 -11 40.25 3.47
-10 -17 -11 42.16 3.57
-10 -17 -11 36.21 3.00
-10 -17 -12 118.11 5.93
-10 -17 -12 102.24 6.01
-10 -17 -13 109.51 5.67
-10 -17 -13 108.64 5.88
-10 -17 -14 222.63 10.05
-10 -17 -14 221.12 10.20
-10 -17 -15 25.68 2.38
-10 -17 -15 25.39 2.39
-10 -17 -16 46.30 2.86
-10 -17 -16 39.88 2.67
-10 -17 -16 50.95 3.20
-10 -17 -17 114.69 10.04
-10 -17 -17 111.87 10.14
10 -18 -24 90.47 4.35
10 -18 -23 21.74 2.07
10 18 -23 27.25 2.18
10 18 -22 66.33 3.89
10 18 -21 51.95 3.61
10 -18 -20 7.41 1.39
10 18 -20 9.03 2.57
10 -18 -19 89.66 4.60
10 -18 -18 52.95 3.30
10 -18 -17 54.26 3.70
10 -18 -17 56.43 3.57
10 -18 -16 5.36 2.09
10 -18 -16 8.49 1.99
10 -18 -15 5.58 2.06
10 -18 -15 2.96 2.02
10 -18 -14 82.90 4.94
10 -18 -13 29.26 2.92
10 18 -13 31.02 3.61
10 18 -12 218.15 10.59
10 18 -11 37.78 3.92
10 18 -10 204.36 10.10
10 18 -9 108.87 6.34
10 18 -8 72.49 6.43
10 18 -8 86.70 5.46
-10 -18 8 82.94 4.60
10 18 -7 19.93 3.97
10 18 -7 21.76 3.39
-10 -18 7 21.89 2.46
10 18 -6 94.00 6.64
-10 -18 6 96.14 4.90
10 18 -6 90.49 5.74
-10 -18 6 88.49 5.10
-10 -18 5 30.71 2.76
10 18 -5 35.07 3.76
-10 -18 5 36.40 2.91
10 18 -4 1061.28 45.28
-10 -18 4 1080.78 44.92
-10 -18 3 209.49 9.41
10 18 -3 184.21 9.87
-10 -18 3 201.23 9.44
-10 -18 2 2782.55 113.67
-10 -18 2 2758.59 110.90
10 18 -2 2514.18 111.01
-10 -18 2 2757.72 110.96
-10 -18 1 718.36 30.96
-10 -18 1 711.98 28.44
-10 -18 1 696.25 28.41
-10 -18 0 985.30 35.88
-10 -18 0 1034.03 35.96
-10 -18 -1 2117.64 54.73
10 18 1 1073.50 53.25
-10 -18 -2 13.71 3.64
-10 -18 -2 15.72 3.62
-10 -18 -3 63.35 6.44
-10 -18 -3 53.66 6.46
-10 -18 -3 67.78 6.59
-10 -18 -4 12.00 4.00
-10 -18 -4 18.39 4.01
-10 -18 -5 85.55 5.03
-10 -18 -5 79.60 5.30
-10 -18 -5 89.30 5.20
-10 -18 -6 52.20 3.85
-10 -18 -6 51.01 4.13
-10 -18 -6 46.84 3.82
-10 -18 -7 27.32 3.08
-10 -18 -7 27.14 3.03
-10 -18 -8 267.44 11.68
-10 -18 -8 235.73 11.65
-10 -18 -9 112.51 6.16
-10 -18 -9 116.72 6.56
-10 -18 -9 113.20 6.14
-10 -18 -10 507.24 20.63
-10 -18 -10 470.72 20.83
-10 -18 -10 446.38 20.51
-10 -18 -11 614.66 24.66
-10 -18 -11 570.80 24.85
-10 -18 -11 544.78 24.49
-10 -18 -12 26.82 2.84
-10 -18 -12 25.03 2.89
-10 -18 -13 60.11 3.73
-10 -18 -13 55.23 3.86
-10 -18 -14 54.51 3.48
-10 -18 -14 55.16 3.57
-10 -18 -15 8.50 1.84
-10 -18 -15 7.26 1.80
-10 -18 -16 0.75 2.16
-10 -18 -16 1.39 2.43
-10 -18 -17 32.23 2.10
-10 -18 -17 29.49 2.24
10 19 -23 158.74 7.06
10 19 -22 3.47 1.77
10 19 -21 54.16 3.50
10 -19 -20 5.30 1.31
10 19 -20 7.50 2.28
10 -19 -19 156.19 7.70
10 -19 -19 161.93 7.35
10 -19 -18 13.77 2.18
10 -19 -18 13.51 1.88
10 -19 -17 26.64 2.68
10 -19 -17 26.59 2.47
10 -19 -16 30.91 2.85
10 -19 -16 29.37 2.68
10 -19 -15 65.26 4.11
10 -19 -15 62.30 4.02
10 -19 -14 20.85 2.52
10 -19 -14 19.62 2.54
10 -19 -13 68.61 4.33
10 19 -13 63.72 4.60
10 19 -12 34.13 3.63
10 19 -11 161.56 8.29
10 19 -10 6.62 2.91
10 19 -9 274.65 12.85
-10 -19 8 104.80 5.51
10 19 -8 100.44 6.07
10 19 -7 130.77 7.16
-10 -19 7 127.22 6.52
-10 -19 6 148.21 7.31
10 19 -6 147.95 7.90
10 19 -5 42.70 4.12
-10 -19 5 45.98 3.44
-10 -19 4 388.90 16.37
10 19 -4 382.04 17.04
-10 -19 4 358.86 16.54
-10 -19 3 331.88 14.83
10 19 -3 338.56 15.44
-10 -19 3 336.78 14.96
-10 -19 2 198.64 11.97
-10 -19 2 215.72 9.70
10 19 -2 183.37 10.02
-10 -19 2 212.62 9.72
-10 -19 1 20.21 4.16
-10 -19 1 28.15 2.86
10 19 -1 19.72 3.35
-10 -19 1 31.12 3.03
-10 -19 0 48.55 3.59
-10 -19 0 50.79 3.72
-10 -19 -1 929.45 30.12
10 19 1 595.85 29.19
-10 -19 -2 10.29 3.05
-10 -19 -2 15.65 2.96
-10 -19 -3 1019.93 33.18
-10 -19 -3 918.81 33.32
-10 -19 -3 958.37 33.42
-10 -19 -4 30.77 4.80
-10 -19 -4 25.81 4.93
-10 -19 -4 35.90 4.96
-10 -19 -5 43.06 5.90
-10 -19 -5 40.57 6.10
-10 -19 -5 43.50 6.02
-10 -19 -6 1.19 3.32
-10 -19 -6 1.65 3.44
-10 -19 -7 1.41 2.39
-10 -19 -7 2.13 2.31
-10 -19 -8 4.72 2.47
-10 -19 -8 5.68 2.36
-10 -19 -9 25.62 2.95
-10 -19 -9 27.37 3.31
-10 -19 -9 27.53 2.88
-10 -19 -10 35.24 3.24
-10 -19 -10 35.00 3.46
-10 -19 -10 30.73 2.95
-10 -19 -11 6.33 2.35
-10 -19 -11 7.97 2.48
-10 -19 -11 5.50 1.96
-10 -19 -12 5.40 2.19
-10 -19 -12 4.11 2.25
-10 -19 -13 134.18 6.38
-10 -19 -13 124.06 6.51
-10 -19 -14 27.08 5.69
-10 -19 -14 26.08 5.72
-10 -19 -15 129.13 10.86
-10 -19 -15 120.80 10.88
-10 -19 -16 33.85 3.58
-10 -19 -16 26.03 3.48
-10 -19 -16 35.48 3.67
10 20 -22 8.71 1.62
10 20 -21 11.38 1.98
10 -20 -20 15.32 1.62
10 20 -20 20.82 2.37
10 -20 -19 5.93 1.89
10 -20 -19 7.89 1.53
10 20 -19 6.35 2.26
10 -20 -18 39.69 3.07
10 -20 -18 42.49 2.82
10 -20 -17 3.58 1.83
10 -20 -17 5.65 1.82
10 -20 -16 3.93 1.90
10 -20 -16 4.88 1.96
10 -20 -15 53.44 3.73
10 -20 -15 57.95 3.76
10 -20 -14 3.10 2.01
10 -20 -14 2.84 2.02
10 -20 -13 13.01 2.34
10 -20 -13 9.00 2.40
10 20 -13 11.48 2.87
10 -20 -12 54.62 3.74
10 20 -12 55.18 4.21
10 20 -11 477.80 20.93
10 20 -10 9.09 2.92
10 20 -9 138.00 7.35
10 20 -8 21.75 3.24
-10 -20 8 15.90 2.30
10 20 -7 199.93 9.99
-10 -20 7 209.37 9.62
10 20 -6 53.61 4.33
-10 -20 6 55.02 3.75
10 20 -5 602.71 25.51
-10 -20 5 575.03 25.15
-10 -20 4 4.42 2.13
10 20 -4 5.43 3.00
-10 -20 3 2848.77 116.39
10 20 -3 2914.75 116.82
-10 -20 3 2734.57 116.45
-10 -20 2 68.70 6.42
-10 -20 2 65.28 4.14
10 20 -2 62.52 4.96
-10 -20 2 67.44 4.29
-10 -20 1 2660.60 120.59
-10 -20 1 2956.00 118.40
10 20 -1 2817.10 118.55
-10 -20 1 2917.79 118.48
-10 -20 0 157.84 7.43
-10 -20 0 150.26 7.47
-10 -20 -1 839.39 30.38
-10 -20 -1 770.69 30.30
-10 -20 -2 272.29 10.69
10 20 2 194.27 9.78
-10 -20 -3 65.21 4.79
-10 -20 -3 52.38 4.87
-10 -20 -3 62.78 4.92
-10 -20 -4 15.27 3.27
-10 -20 -4 10.84 3.37
-10 -20 -4 12.71 3.42
-10 -20 -5 39.20 5.38
-10 -20 -5 41.08 5.54
-10 -20 -5 47.80 5.61
-10 -20 -6 73.69 7.55
-10 -20 -6 67.18 7.71
-10 -20 -6 69.19 7.60
-10 -20 -7 31.91 5.34
-10 -20 -7 37.15 5.54
-10 -20 -8 40.90 7.14
-10 -20 -8 37.97 7.12
-10 -20 -9 60.03 8.56
-10 -20 -9 52.02 8.52
-10 -20 -10 645.11 25.56
-10 -20 -10 578.68 25.70
-10 -20 -10 569.90 25.51
-10 -20 -11 40.46 5.61
-10 -20 -11 35.32 5.46
-10 -20 -12 71.87 9.39
-10 -20 -12 66.91 9.43
-10 -20 -13 76.43 8.98
-10 -20 -13 67.82 9.00
-10 -20 -14 5.82 3.58
-10 -20 -14 5.17 3.58
-10 -20 -15 148.34 7.86
-10 -20 -15 127.79 7.86
-10 -20 -15 135.02 7.91
-10 -20 -16 5.27 1.35
-10 -20 -16 4.30 1.37
10 -21 -22 8.98 1.56
10 21 -21 4.18 1.60
10 -21 -20 20.74 1.71
10 21 -20 21.02 2.24
10 -21 -19 108.22 5.36
10 21 -19 118.35 5.69
10 -21 -18 12.82 2.02
10 -21 -18 10.47 1.75
10 -21 -17 11.00 2.05
10 -21 -17 14.49 2.01
10 -21 -16 5.73 1.92
10 -21 -16 4.32 1.81
10 -21 -15 0.78 1.84
10 -21 -15 3.43 1.97
10 -21 -14 2.37 1.89
10 -21 -14 2.40 2.05
10 -21 -13 356.66 15.87
10 -21 -13 359.69 15.88
10 -21 -12 11.52 2.12
10 21 -12 10.44 2.73
10 21 -11 30.05 3.30
10 21 -10 343.02 15.41
10 21 -9 4.01 2.76
10 21 -8 365.28 16.61
-10 -21 8 377.04 16.32
10 21 -7 13.87 2.96
-10 -21 7 12.61 2.23
10 21 -6 125.62 6.98
-10 -21 6 132.33 6.66
10 21 -5 102.65 6.09
-10 -21 5 105.31 5.71
10 21 -4 43.73 4.02
-10 -21 4 45.03 3.41
-10 -21 3 576.37 24.80
10 21 -3 618.42 25.33
-10 -21 3 558.71 24.91
-10 -21 2 61.09 5.63
-10 -21 2 56.33 3.75
10 21 -2 50.46 4.53
-10 -21 2 59.02 3.91
-10 -21 1 85.11 4.93
10 21 -1 82.01 5.55
-10 -21 1 89.56 5.16
-10 -21 0 673.36 27.95
10 21 0 630.18 28.01
-10 -21 0 656.21 28.01
-10 -21 -1 186.98 8.53
10 21 1 156.65 8.41
-10 -21 -1 175.40 8.55
-10 -21 -2 821.94 29.19
10 21 2 595.15 28.50
-10 -21 -3 345.39 12.81
-10 -21 -3 337.52 12.82
-10 -21 -4 81.66 5.23
-10 -21 -4 78.29 5.51
-10 -21 -4 75.04 5.43
-10 -21 -5 386.06 16.01
-10 -21 -5 358.39 16.29
10 21 5 357.63 15.31
-10 -21 -5 350.98 16.20
-10 -21 -6 18.65 3.78
-10 -21 -6 20.75 4.01
-10 -21 -6 16.31 3.81
-10 -21 -7 5.58 3.20
-10 -21 -7 6.30 3.29
-10 -21 -8 163.26 13.01
-10 -21 -8 148.88 13.05
-10 -21 -9 27.64 5.79
-10 -21 -9 30.66 5.79
-10 -21 -10 133.78 10.35
-10 -21 -10 116.12 10.44
-10 -21 -10 115.43 10.29
-10 -21 -11 3.32 2.96
-10 -21 -11 3.58 2.75
-10 -21 -12 2.97 3.54
-10 -21 -12 1.83 3.56
-10 -21 -13 237.00 12.58
-10 -21 -13 210.23 12.64
-10 -21 -14 39.18 4.04
-10 -21 -14 38.46 4.09
-10 -21 -15 347.50 15.51
-10 -21 -15 336.68 15.47
10 -22 -22 37.64 2.35
10 22 -21 45.94 2.62
10 -22 -20 2.77 1.07
10 22 -20 2.54 1.59
10 -22 -19 232.65 10.39
10 22 -19 244.59 10.53
10 -22 -18 34.72 2.79
10 -22 -18 40.58 2.64
10 -22 -17 0.96 1.20
10 -22 -17 -1.23 1.75
10 -22 -17 1.27 1.61
10 -22 -16 69.54 4.28
10 -22 -16 77.66 4.27
10 -22 -15 41.12 3.18
10 -22 -15 44.28 3.22
10 -22 -14 14.14 2.20
10 -22 -14 12.61 2.29
10 -22 -13 65.34 4.20
10 -22 -13 74.83 4.41
10 -22 -12 243.14 11.14
10 -22 -12 240.63 11.10
10 22 -12 240.94 11.18
10 22 -11 156.67 7.82
10 22 -10 606.98 26.04
10 22 -9 18.38 2.90
10 22 -8 34.35 3.52
-10 -22 8 37.92 2.93
10 22 -7 13.55 2.86
-10 -22 7 13.67 2.28
10 22 -6 277.28 13.22
-10 -22 6 298.07 13.04
10 22 -5 9.28 2.90
-10 -22 5 12.27 2.36
10 22 -4 1066.39 43.96
-10 -22 4 1022.42 43.75
10 22 -3 61.06 4.57
-10 -22 3 58.21 4.04
-10 -22 2 1700.11 79.75
-10 -22 2 1864.09 77.46
10 22 -2 1950.91 77.84
-10 -22 2 1878.87 77.62
-10 -22 1 346.39 15.05
10 22 -1 333.97 15.44
-10 -22 1 334.43 15.19
-10 -22 0 1155.68 48.29
10 22 0 1126.81 48.43
-10 -22 0 1177.58 48.41
-10 -22 -1 88.90 5.02
-10 -22 -1 97.86 5.39
-10 -22 -2 91.98 5.17
10 22 2 81.41 5.08
-10 -22 -3 46.12 3.47
-10 -22 -3 49.09 3.68
-10 -22 -4 173.97 7.49
-10 -22 -4 162.02 7.31
-10 -22 -5 117.21 5.68
-10 -22 -5 109.92 6.03
10 22 5 98.09 5.06
-10 -22 -5 105.98 5.87
-10 -22 -6 85.92 5.59
-10 -22 -6 84.58 5.87
-10 -22 -6 90.56 5.83
-10 -22 -7 117.10 7.33
-10 -22 -7 116.42 7.62
-10 -22 -7 113.77 7.49
-10 -22 -8 31.44 4.14
-10 -22 -8 29.26 4.32
-10 -22 -8 26.52 4.10
-10 -22 -9 30.16 4.65
-10 -22 -9 29.15 4.66
-10 -22 -10 1.09 2.47
-10 -22 -10 0.87 2.65
-10 -22 -11 0.37 2.45
-10 -22 -11 3.18 2.51
-10 -22 -11 4.24 2.30
-10 -22 -12 70.53 5.30
-10 -22 -12 65.11 5.38
-10 -22 -13 197.80 6.95
-10 -22 -13 172.61 7.04
-10 -22 -14 19.78 2.02
10 22 14 16.34 1.47
-10 -22 -15 81.05 3.97
-10 -22 -15 78.88 3.87
10 -23 -21 1.16 1.25
10 -23 -20 108.37 5.18
10 23 -20 122.90 5.30
10 -23 -19 58.58 3.28
10 23 -19 66.43 3.46
10 -23 -18 158.67 7.37
10 -23 -18 159.72 7.18
10 23 -18 150.55 7.18
10 -23 -17 2.07 1.25
10 -23 -17 3.11 1.72
10 -23 -17 1.42 1.62
10 -23 -16 1.22 1.72
10 -23 -16 3.40 1.77
10 -23 -15 15.53 2.17
10 -23 -15 20.12 2.33
10 -23 -14 15.73 2.18
10 -23 -14 15.54 2.26
10 -23 -13 22.72 2.40
10 -23 -13 16.21 2.43
10 -23 -12 100.52 5.56
10 -23 -12 110.76 5.72
10 -23 -11 286.05 12.67
10 23 -11 273.59 12.61
10 23 -10 124.67 6.51
10 23 -9 516.12 22.28
10 23 -8 7.00 2.52
-10 -23 8 6.31 1.94
10 23 -7 587.40 25.74
-10 -23 7 611.13 25.62
10 23 -6 174.28 8.86
-10 -23 6 190.27 8.76
-10 -23 5 25.03 2.76
10 23 -5 23.82 3.15
-10 -23 4 5.15 2.21
10 23 -4 8.87 2.82
10 23 -3 96.99 5.56
-10 -23 3 86.99 5.12
-10 -23 2 14.05 2.23
10 23 -2 15.24 3.07
-10 -23 2 17.38 2.66
-10 -23 1 139.26 7.06
10 23 -1 144.86 7.54
-10 -23 1 143.23 7.26
-10 -23 0 1043.98 43.61
10 23 0 1031.36 43.80
-10 -23 0 1044.47 43.74
-10 -23 -1 20.54 2.58
-10 -23 -1 19.74 2.66
10 23 1 16.52 3.11
-10 -23 -2 785.99 31.74
10 23 2 709.78 31.55
-10 -23 -3 15.18 2.56
10 23 3 13.16 2.61
-10 -23 -4 175.27 7.83
-10 -23 -4 171.42 7.75
-10 -23 -5 35.05 3.18
-10 -23 -5 30.58 3.00
-10 -23 -6 98.93 5.05
-10 -23 -6 99.55 4.89
-10 -23 -7 38.01 3.01
-10 -23 -7 40.44 3.46
10 23 7 42.03 2.56
-10 -23 -7 38.58 3.22
-10 -23 -8 90.99 4.60
-10 -23 -8 83.26 4.83
10 23 8 78.37 3.94
-10 -23 -8 75.08 4.61
-10 -23 -9 100.80 4.96
10 23 9 93.12 4.38
-10 -23 -9 83.73 4.96
-10 -23 -10 3.33 1.96
-10 -23 -10 3.68 1.88
-10 -23 -11 90.28 4.19
-10 -23 -11 77.63 4.29
-10 -23 -11 81.53 4.09
-10 -23 -12 39.75 2.49
-10 -23 -12 35.00 2.58
-10 -23 -13 21.55 2.08
-10 -23 -14 196.61 8.18
-10 -23 -14 172.68 7.97
10 -24 -21 80.58 3.92
10 -24 -20 37.68 2.06
10 -24 -19 71.45 3.61
10 -24 -18 51.49 2.91
10 24 -18 47.34 2.89
10 -24 -17 85.63 4.33
10 -24 -17 100.08 4.81
10 -24 -17 95.75 4.69
10 24 -17 86.61 4.56
10 -24 -16 100.63 5.11
10 -24 -16 95.43 4.76
10 -24 -16 98.33 5.04
10 -24 -15 2.83 1.70
10 -24 -15 3.55 1.82
10 -24 -14 50.41 3.36
10 -24 -14 51.06 3.44
10 -24 -13 207.69 9.45
10 -24 -13 198.06 9.46
10 -24 -12 64.75 3.94
10 -24 -11 372.99 16.12
10 24 -11 359.90 16.02
10 -24 -10 64.39 3.86
10 -24 -10 58.94 4.04
10 24 -10 53.94 3.84
10 24 -9 88.71 5.06
10 24 -8 4.35 2.35
10 24 -7 69.37 4.45
-10 -24 7 71.16 4.21
10 24 -6 28.50 3.21
-10 -24 6 37.03 2.95
10 24 -5 310.44 14.72
-10 -24 5 351.76 14.78
-10 -24 4 7.25 2.20
10 24 -4 3.02 2.59
10 24 -3 782.26 33.47
-10 -24 3 796.39 33.45
-10 -24 2 122.04 6.21
10 24 -2 127.23 6.72
-10 -24 2 124.99 6.58
-10 -24 1 522.17 23.01
10 24 -1 552.46 23.33
-10 -24 1 543.67 23.24
-10 -24 0 193.41 9.04
10 24 0 183.66 9.27
-10 -24 0 193.13 9.20
-10 -24 -1 94.05 5.09
10 24 1 82.26 5.27
-10 -24 -1 91.35 5.24
-10 -24 -2 31.44 2.91
10 24 2 29.77 3.27
-10 -24 -3 59.79 3.93
10 24 3 51.43 3.91
-10 -24 -4 239.79 10.31
-10 -24 -4 238.13 10.30
-10 -24 -5 8.13 2.30
-10 -24 -5 8.73 2.19
10 24 5 6.88 2.12
-10 -24 -6 310.07 12.55
-10 -24 -6 302.80 12.45
-10 -24 -7 0.83 2.02
-10 -24 -7 0.85 1.86
10 24 7 -0.34 1.73
-10 -24 -8 3.87 1.89
10 24 8 1.81 1.63
-10 -24 -9 54.33 3.35
-10 -24 -9 58.79 3.24
10 24 10 -3.79 1.48
-10 -24 -10 1.54 1.58
-10 -24 -11 8.70 1.89
-10 -24 -11 8.78 1.66
-10 -24 -12 82.88 4.33
-10 -24 -13 14.35 1.74
-10 -24 -13 12.85 1.45
-10 -24 -14 27.61 2.00
10 -25 -20 67.04 3.39
10 -25 -19 280.75 11.97
10 -25 -18 52.02 2.95
10 -25 -17 41.75 2.76
10 -25 -17 40.01 2.65
10 -25 -17 39.32 2.33
10 -25 -16 4.12 1.66
10 -25 -16 2.58 1.32
10 -25 -16 6.55 1.73
10 -25 -15 -0.97 1.62
10 -25 -15 -0.76 1.72
10 -25 -14 8.26 1.83
10 -25 -14 5.67 1.90
10 -25 -13 8.45 1.89
10 -25 -13 10.88 2.08
10 -25 -12 163.45 7.79
10 -25 -11 123.23 6.22
10 -25 -10 340.88 14.31
10 -25 -10 336.53 14.41
10 25 -10 297.11 14.10
10 -25 -9 158.15 7.33
10 25 -9 133.97 6.99
10 -25 -8 723.09 28.84
10 25 -8 640.25 28.54
10 25 -7 2.33 2.17
-10 -25 7 5.59 1.91
10 25 -6 838.07 36.63
-10 -25 6 911.34 36.73
10 25 -5 73.92 4.65
-10 -25 5 81.16 4.60
-10 -25 4 12.82 2.30
10 25 -4 8.56 2.45
-10 -25 3 1.38 1.95
10 25 -3 -0.65 2.39
-10 -25 2 6.42 2.24
10 25 -2 3.35 2.40
-10 -25 1 55.80 3.52
10 25 -1 54.34 4.00
-10 -25 1 58.31 3.85
-10 -25 0 42.30 3.13
10 25 0 39.95 3.47
-10 -25 0 40.92 3.34
-10 -25 -1 116.98 6.23
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11 -15 -9 12.10 2.40
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11 15 1 382.17 16.40
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14 -13 -20 63.70 3.70
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14 -13 -14 77.90 4.70
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14 -13 -10 46.73 3.76
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21 -3 -6 122.34 5.60
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21 -4 -7 10.76 1.54
21 -4 -6 13.60 1.54
0 0 0 0.00 0.00
TITL ZWQ in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 16.990920 33.061699 22.675034 90.0000 104.5194 90.0000
ZERR 53.00 0.000187 0.000386 0.000220 0.0000 0.0010 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 583.00 530.00 53.00 53.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
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10 2 18 1.0432 -0.0982
10 2 19 0.8780 0.1340
10 3 10 -0.5380 -0.0206
10 3 11 -4.2043 0.0694
10 3 12 0.1566 0.0730
10 3 13 -2.3215 0.0369
10 3 14 1.6772 -0.0726
10 3 15 -1.1499 -0.2030
10 3 16 1.1121 -0.0207
10 3 17 -1.1108 -0.0628
10 3 18 0.2395 -0.0252
10 3 19 -0.2386 0.0071
10 4 10 1.3672 0.0819
10 4 11 0.3178 -0.1007
10 4 12 0.6206 -0.0982
10 4 13 -1.8890 -0.0678
10 4 14 -0.7750 0.1060
10 4 15 -2.7999 -0.0354
10 4 16 -0.7394 0.1073
10 4 17 -1.3475 -0.1480
10 4 18 -0.6021 -0.0669
10 4 19 -1.0860 -0.0159
10 5 10 -1.2956 0.0025
10 5 11 0.9524 0.1150
10 5 12 -0.7923 0.0958
10 5 13 1.8549 0.0829
10 5 14 1.2941 0.0154
10 5 15 2.0594 -0.0392
10 5 16 0.5807 0.1317
10 5 17 1.6102 0.1169
10 5 18 -0.3111 0.1680
10 5 19 1.1405 0.0791
10 6 10 -0.2440 -0.0196
10 6 11 2.7562 -0.0278
10 6 12 -0.4120 -0.1400
10 6 13 1.2712 0.0443
10 6 14 -0.8467 0.0073
10 6 15 0.6226 0.0623
10 6 16 -1.0557 -0.0444
10 6 17 2.1490 -0.0678
10 6 18 -1.2524 -0.1196
10 6 19 1.3181 0.0224
10 7 10 -2.1217 -0.0256
10 7 11 -1.7581 0.0745
10 7 12 -2.1205 -0.0239
10 7 13 -1.4767 -0.0104
10 7 14 -0.0213 -0.1574
10 7 15 -0.7521 -0.0645
10 7 16 -1.0787 -0.0905
10 7 17 0.6473 0.0599
10 7 18 -2.0584 -0.0815
10 8 10 2.3059 -0.0181
10 8 11 1.7834 -0.0366
10 8 12 2.3050 -0.0332
10 8 13 -1.0000 0.0517
10 8 14 1.9682 0.0500
10 8 15 -2.2129 0.0882
10 8 16 0.2690 -0.0541
10 8 17 -0.2109 -0.0049
10 8 18 -1.5129 -0.0740
10 9 10 -1.5030 0.0242
10 9 11 -1.1788 0.0682
10 9 12 -0.0581 0.0595
10 9 13 -1.5916 0.0238
10 9 14 3.2279 -0.0138
10 9 15 -0.9880 0.0904
10 9 16 2.4475 0.0965
10 9 17 1.2555 0.1817
10 9 18 0.9823 0.1399
10 10 10 -0.3063 -0.0243
10 10 11 1.9932 -0.0441
10 10 12 0.1864 -0.0046
10 10 13 -0.6254 0.0194
10 10 14 1.0629 -0.0288
10 10 15 -1.8504 0.0058
10 10 16 -0.3886 -0.1437
10 10 17 0.0478 -0.1462
10 10 18 -2.0057 -0.0557
10 11 10 -2.0709 0.0007
10 11 11 0.9028 -0.0465
10 11 12 -2.1149 -0.0364
10 11 13 -0.3940 -0.0810
10 11 14 0.0349 -0.1645
10 11 15 -0.4367 0.0253
10 11 16 -1.0499 -0.0861
10 11 17 1.9378 0.0135
10 11 18 -2.1336 -0.0168
10 12 10 -0.6147 -0.0019
10 12 11 2.5227 -0.0271
10 12 12 -0.2307 0.0722
10 12 13 0.6143 0.1236
10 12 14 0.9122 -0.0157
10 12 15 -0.2249 0.2132
10 12 16 -0.9842 -0.0913
10 12 17 1.5759 0.1147
10 12 18 -3.0472 0.0780
10 13 10 -1.7391 0.0756
10 13 11 -0.0502 0.0138
10 13 12 -0.6995 0.0491
10 13 13 -1.2477 0.0706
10 13 14 2.0307 -0.1117
10 13 15 -0.9517 0.2467
10 13 16 1.4807 -0.0683
10 13 17 2.2276 0.1667
10 14 10 0.8235 -0.0206
10 14 11 1.2607 -0.1065
10 14 12 1.2089 0.0022
10 14 13 -1.4282 -0.0065
10 14 14 2.5042 -0.2105
10 14 15 -2.9094 0.0570
10 14 16 0.3540 -0.2742
10 14 17 -1.6008 -0.1030
10 15 10 -1.3594 0.0355
10 15 11 -0.3965 -0.1396
10 15 12 -0.7302 0.0299
10 15 13 -1.8931 -0.0284
10 15 14 1.3042 -0.1391
10 15 15 -2.0387 0.1542
10 15 16 0.8689 -0.0888
10 15 17 0.8981 -0.0040
10 16 10 -0.4894 0.1114
10 16 11 1.6348 -0.0592
10 16 12 -0.3540 0.1645
10 16 13 0.6204 0.1064
10 16 14 1.1879 -0.0447
10 16 15 0.1185 0.2758
10 16 16 -0.2682 -0.0132
10 17 10 -1.0884 0.1091
10 17 11 1.5764 -0.0831
10 17 12 -0.9872 0.0904
10 17 13 0.5715 0.0692
10 17 14 0.1923 -0.1785
10 17 15 0.1829 0.2110
10 17 16 -0.1490 -0.2262
10 18 10 -0.5071 -0.0024
10 18 11 0.7640 -0.2063
10 18 12 -0.8662 -0.0412
10 18 13 -0.5988 -0.0536
10 18 14 0.2972 -0.3063
10 18 15 -1.5309 0.1568
10 18 16 -0.8473 -0.2436
10 19 10 -0.8302 0.1094
10 19 11 -0.2562 -0.1148
10 19 12 -0.0201 0.1507
10 19 13 -0.9047 0.1060
10 19 14 1.3361 -0.1022
10 19 15 -1.1550 0.2471
10 20 10 1.1412 0.1793
10 20 11 0.6500 -0.1114
10 20 12 0.7033 0.1342
10 20 13 0.0487 0.0306
10 20 14 1.5299 -0.0920
10 20 15 -0.4437 0.2722
10 21 10 -0.3930 0.0610
10 21 11 0.0327 -0.1357
10 21 12 -0.5118 0.1240
10 21 13 -0.0880 0.0441
10 21 14 -0.3827 -0.1721
10 22 10 -0.2235 0.0166
10 22 11 0.0488 -0.2279
10 22 12 -1.1242 -0.0639
10 22 13 0.0498 -0.0969
10 22 14 -0.6291 -0.2266
10 23 10 -0.0425 0.1568
10 23 11 0.7162 -0.0189
10 23 12 0.2665 0.2419
10 23 13 0.9320 0.1560
10 24 10 0.5356 0.1284
10 24 11 0.0674 -0.1730
10 24 12 -0.2003 0.0408
10 25 10 -0.3533 0.0212
10 25 11 -0.6404 -0.0945
10 25 12 -0.1945 0.1301
10 26 10 0.8657 0.0027
10 26 11 -0.1640 -0.1418
10 27 10 0.4254 0.0770
11 0 11 -0.3933 -0.0797
11 0 13 -3.2935 -0.2109
11 0 15 -5.1810 0.1032
11 0 17 -2.7720 0.0784
11 1 11 -1.2357 0.0233
11 1 12 -1.3936 0.3740
11 1 13 -1.3236 0.0086
11 1 14 2.2203 0.1998
11 1 15 -1.2682 -0.0577
11 1 16 2.2007 0.0293
11 1 17 -1.5346 0.0867
11 1 18 0.3643 0.2019
11 2 11 6.7822 -0.1696
11 2 12 1.3560 -0.0328
11 2 13 3.9921 -0.2192
11 2 14 0.4494 0.1000
11 2 15 1.1112 0.0694
11 2 16 0.8555 0.0519
11 2 17 1.4683 -0.0137
11 2 18 1.3228 -0.0005
11 3 11 -1.0794 0.0493
11 3 12 -6.1214 0.0907
11 3 13 0.8188 0.0108
11 3 14 -2.5099 -0.1620
11 3 15 1.8099 -0.0791
11 3 16 -1.2670 -0.2588
11 3 17 0.4428 0.0158
11 3 18 -1.3397 -0.0497
11 4 11 2.7243 -0.0417
11 4 12 0.1812 -0.1127
11 4 13 0.5685 -0.0002
11 4 14 -2.7222 -0.0027
11 4 15 -1.5593 0.2268
11 4 16 -2.2352 -0.0613
11 4 17 -1.0580 0.0858
11 4 18 -0.7507 -0.0986
11 5 11 -2.4031 0.0776
11 5 12 0.8044 0.2190
11 5 13 0.1631 0.0582
11 5 14 2.9049 0.0378
11 5 15 1.6803 0.0339
11 5 16 3.1585 0.0362
11 5 17 -0.1086 0.1788
11 5 18 2.0777 0.1757
11 6 11 0.8582 -0.1877
11 6 12 2.8506 -0.0322
11 6 13 -0.1563 -0.1582
11 6 14 0.1020 0.0673
11 6 15 -1.5566 -0.0484
11 6 16 1.0025 -0.0267
11 6 17 -1.7483 -0.1964
11 7 11 -3.3838 -0.0059
11 7 12 -3.5496 0.0769
11 7 13 -0.8896 -0.0983
11 7 14 -2.1740 -0.0688
11 7 15 0.4945 -0.1621
11 7 16 -0.4749 0.0036
11 7 17 -1.9060 -0.0470
11 8 11 4.0534 -0.0214
11 8 12 1.2959 -0.0006
11 8 13 3.7877 0.0714
11 8 14 -2.6998 0.1434
11 8 15 2.1372 0.0997
11 8 16 -1.7658 0.0900
11 8 17 -0.1971 -0.0459
11 9 11 -2.4825 0.0896
11 9 12 -2.1994 0.0492
11 9 13 1.6812 0.0162
11 9 14 -1.8768 -0.0054
11 9 15 4.0517 -0.0184
11 9 16 0.0995 0.1118
11 9 17 1.5362 0.1235
11 10 11 -0.0799 -0.0692
11 10 12 2.0353 -0.0859
11 10 13 0.6838 -0.0427
11 10 14 -2.0736 0.0155
11 10 15 0.2061 -0.1318
11 10 16 -1.2878 -0.0908
11 10 17 -2.0814 -0.2158
11 11 11 -4.0021 0.0415
11 11 12 0.1143 -0.0494
11 11 13 -1.2793 -0.0804
11 11 14 -0.9054 0.0016
11 11 15 0.2903 -0.1505
11 11 16 0.7692 0.1388
11 11 17 -2.1794 -0.0016
11 12 11 -0.0309 0.0787
11 12 12 2.6086 0.0325
11 12 13 1.3707 0.0904
11 12 14 -0.7191 0.2501
11 12 15 1.2686 -0.0617
11 12 16 0.3410 0.2319
11 13 11 -2.4215 0.1118
11 13 12 -1.3350 -0.0441
11 13 13 1.0821 -0.0538
11 13 14 -2.6511 0.1004
11 13 15 3.0733 -0.1989
11 13 16 -0.4169 0.2165
11 14 11 1.0274 0.0248
11 14 12 0.6122 -0.1605
11 14 13 2.4601 -0.0670
11 14 14 -3.3163 0.0363
11 14 15 2.4371 -0.2898
11 14 16 -2.9288 0.0018
11 15 11 -2.5799 0.1559
11 15 12 -0.8016 -0.1286
11 15 13 0.1470 0.0267
11 15 14 -2.4760 0.1184
11 15 15 1.7869 -0.1236
11 16 11 -0.9307 0.2321
11 16 12 2.3098 -0.0519
11 16 13 0.5312 0.1062
11 16 14 0.1173 0.2315
11 16 15 1.1892 -0.1227
11 17 11 -2.1552 0.1485
11 17 12 1.1652 -0.1379
11 17 13 -0.4766 -0.0553
11 17 14 -0.6393 0.1314
11 17 15 0.5150 -0.3377
11 18 11 -0.7501 0.0761
11 18 12 0.3452 -0.2359
11 18 13 0.2677 -0.1230
11 18 14 -1.8510 0.0908
11 19 11 -0.8872 0.2842
11 19 12 -0.5111 -0.0720
11 19 13 0.9757 0.1418
11 19 14 -1.6924 0.2484
11 20 11 0.7112 0.2653
11 20 12 0.7911 -0.1853
11 20 13 1.1085 0.0438
11 21 11 -1.1676 0.1508
11 21 12 0.2350 -0.1839
11 21 13 -0.7509 0.0084
11 22 11 -0.7779 0.1087
11 22 12 0.4140 -0.2485
11 23 11 -0.0155 0.3196
11 23 12 0.8272 0.0102
11 24 11 0.2587 0.1487
12 0 12 -0.2823 -0.2750
12 0 14 -5.2707 -0.1079
12 0 16 -5.5466 0.1381
12 1 12 -0.6971 0.0337
12 1 13 -0.6464 0.4400
12 1 14 -0.4480 -0.0514
12 1 15 3.3947 0.1391
12 1 16 -0.7384 -0.0044
12 1 17 1.6390 0.1351
12 2 12 8.6485 -0.3054
12 2 13 0.4664 -0.0257
12 2 14 3.2708 -0.1010
12 2 15 -0.1030 0.0456
12 2 16 1.1374 0.0624
12 2 17 0.8473 -0.0611
12 3 12 -1.1245 0.0747
12 3 13 -6.4546 -0.0273
12 3 14 1.3229 -0.0321
12 3 15 -1.9127 -0.3187
12 3 16 1.0885 -0.0134
12 3 17 -1.7466 -0.2155
12 4 12 3.5708 -0.0715
12 4 13 -0.4414 -0.0231
12 4 14 -0.5844 0.1789
12 4 15 -2.5324 0.0527
12 4 16 -1.9926 0.2667
12 5 12 -2.2569 0.0687
12 5 13 1.5540 0.2019
12 5 14 1.3605 -0.0174
12 5 15 4.2451 -0.0009
12 5 16 1.1096 0.0490
12 6 12 1.7879 -0.3074
12 6 13 1.2284 -0.0143
12 6 14 -0.8554 -0.1458
12 6 15 -0.6851 0.0225
12 6 16 -2.2218 -0.1614
12 7 12 -2.8981 0.0022
12 7 13 -4.6071 0.0302
12 7 14 0.8780 -0.1192
12 7 15 -1.9751 -0.0613
12 7 16 0.0379 -0.0701
12 8 12 5.8750 0.0398
12 8 13 -0.4724 0.0898
12 8 14 4.2906 0.1884
12 8 15 -3.1879 0.1756
12 8 16 1.7408 0.1002
12 9 12 -2.0573 0.0611
12 9 13 -2.8055 -0.0334
12 9 14 3.3799 -0.0722
12 9 15 -1.2233 -0.0454
12 9 16 3.1106 -0.0146
12 10 12 0.3683 -0.1008
12 10 13 0.4618 -0.0611
12 10 14 0.4584 -0.0792
12 10 15 -2.5431 -0.0067
12 10 16 -1.2518 -0.2136
12 11 12 -4.0121 0.0621
12 11 13 -0.7980 0.0001
12 11 14 0.2804 -0.0993
12 11 15 -0.5337 0.1264
12 12 12 1.4111 0.1279
12 12 13 0.9271 0.1317
12 12 14 2.7005 0.0569
12 12 15 -1.3355 0.2880
12 13 12 -1.6075 0.0568
12 13 13 -3.0797 -0.0884
12 13 14 3.0569 -0.1938
12 13 15 -3.1149 0.0885
12 14 12 1.7026 0.0535
12 14 13 -1.2278 -0.1023
12 14 14 3.2513 -0.1188
12 15 12 -2.5496 0.2242
12 15 13 -1.4783 -0.0257
12 15 14 1.3738 -0.0118
12 16 12 -0.6411 0.2376
12 16 13 1.6045 0.0232
12 16 14 1.4318 -0.0286
12 17 12 -2.0775 0.1010
12 17 13 -0.2114 -0.1086
12 18 12 -0.2170 0.1153
12 18 13 -0.9419 -0.1159
12 19 12 -0.3525 0.3724
12 20 12 0.4291 0.2337
13 0 15 -6.7059 0.0184
13 1 13 0.4576 -0.0029
13 1 14 1.4648 0.3449
13 1 15 0.4792 -0.0604
13 2 13 7.9357 -0.2818
13 2 14 -0.6441 -0.0671
13 2 15 1.8075 0.0056
13 3 13 -0.6787 0.0701
13 3 14 -4.7827 -0.1944
13 4 13 2.7129 0.0308
13 4 14 -0.8097 0.0940
13 5 13 -0.9420 -0.0305
13 5 14 3.1760 0.0847
13 5 15 1.6898 -0.0823
13 6 13 1.4600 -0.3045
13 6 14 -0.8378 -0.0124
13 6 15 -1.9184 -0.1393
13 7 13 -0.7897 0.0159
13 7 14 -4.1787 -0.0190
13 7 15 1.7041 -0.0397
13 8 13 6.5083 0.1455
13 8 14 -2.1007 0.1481
13 8 15 3.7136 0.2316
13 9 13 -0.3774 -0.0549
13 9 14 -2.4205 -0.1438
13 10 13 0.4917 -0.0819
13 10 14 -1.2890 -0.0025
13 11 13 -2.0425 0.0502
13 11 14 -1.1225 0.0758
13 12 13 2.9393 0.1214
13 12 14 -1.0739 0.1838
13 13 13 0.4978 -0.0709
13 14 13 2.5072 0.0726
13 15 13 -1.1559 0.1857
14 0 14 -4.1541 -0.1762
14 1 14 1.6236 -0.0378
14 2 14 4.9105 -0.1445
14 3 14 -0.3154 0.0901
14 4 14 0.4894 0.1709
0 0 0 0.0 0.0
;
_shelx_fab_checksum 56334
_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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Nb1 0.01793(14) 0.02039(15) 0.01491(14) -0.00036(10) 0.00337(11) 0.00195(11)
As1 0.0221(2) 0.0220(2) 0.01657(18) -0.00103(15) 0.00455(15) 0.00033(15)
As2 0.0202(2) 0.0231(2) 0.02080(19) -0.00010(15) 0.00578(16) 0.00311(16)
As3 0.0205(2) 0.0239(2) 0.01840(19) -0.00018(15) 0.00162(15) 0.00154(16)
As4 0.0249(2) 0.0252(2) 0.01578(18) 0.00093(15) 0.00364(16) 0.00281(16)
As5 0.0247(2) 0.0233(2) 0.01979(19) -0.00029(15) 0.00651(16) 0.00485(16)
As6 0.0196(2) 0.0287(2) 0.02076(19) 0.00026(16) 0.00362(16) 0.00443(16)
As7 0.0212(2) 0.0293(2) 0.0225(2) -0.00054(16) 0.00718(16) -0.00007(17)
As8 0.0220(2) 0.0219(2) 0.02073(19) -0.00071(15) 0.00408(16) -0.00030(16)
Zn1 0.0224(2) 0.0248(3) 0.0178(2) -0.00168(19) 0.00165(19) 0.0000(2)
Zn2 0.0227(2) 0.0217(2) 0.0180(2) -0.00044(18) 0.00331(19) 0.00125(19)
Zn3 0.0273(3) 0.0280(3) 0.0191(2) -0.0005(2) 0.0092(2) 0.0025(2)
Zn4 0.0238(3) 0.0227(2) 0.0207(2) 0.00163(19) 0.0047(2) 0.0038(2)
K1 0.0256(4) 0.0302(4) 0.0315(4) -0.0003(3) 0.0080(3) 0.0028(3)
K2 0.0215(4) 0.0306(4) 0.0230(4) 0.0006(3) 0.0062(3) 0.0022(3)
K3 0.0398(5) 0.0308(5) 0.0292(4) 0.0036(4) -0.0016(4) -0.0110(4)
O1 0.0304(17) 0.063(2) 0.064(2) -0.0140(18) 0.0168(16) 0.0010(16)
O2 0.0281(16) 0.061(2) 0.0422(18) -0.0137(16) 0.0008(14) -0.0043(15)
O3 0.0403(17) 0.0245(14) 0.0348(15) 0.0034(12) 0.0172(13) 0.0069(12)
O4 0.0305(15) 0.0311(15) 0.0308(14) 0.0030(12) 0.0118(12) 0.0050(12)
O5 0.0410(17) 0.0307(15) 0.0352(15) -0.0045(12) 0.0192(13) -0.0003(13)
O6 0.0342(15) 0.0282(14) 0.0249(14) 0.0030(11) 0.0083(12) 0.0058(12)
O7 0.0389(17) 0.0464(18) 0.0281(15) 0.0088(13) 0.0148(13) 0.0067(14)
O8 0.0343(16) 0.0301(15) 0.0293(14) 0.0032(12) 0.0125(12) -0.0036(12)
O9 0.0233(14) 0.0474(18) 0.0313(15) -0.0069(13) 0.0069(12) -0.0016(13)
O10 0.0205(13) 0.0360(15) 0.0256(13) 0.0009(11) 0.0053(11) 0.0031(11)
O11 0.0286(15) 0.0377(16) 0.0299(14) -0.0006(12) 0.0075(12) 0.0068(12)
O12 0.0322(15) 0.0270(14) 0.0265(14) 0.0055(11) 0.0093(11) 0.0055(12)
O13 0.0356(16) 0.0330(15) 0.0195(13) 0.0005(11) 0.0024(11) -0.0052(12)
O14 0.052(2) 0.0364(18) 0.0468(19) 0.0101(15) -0.0176(16) -0.0151(16)
O15 0.0307(15) 0.0266(14) 0.0262(14) -0.0017(11) 0.0075(11) -0.0025(11)
O16 0.0470(19) 0.0244(15) 0.0466(18) -0.0041(13) -0.0132(15) -0.0016(14)
O17 0.0297(16) 0.0551(19) 0.0266(15) 0.0023(13) 0.0057(12) -0.0156(14)
O18 0.072(3) 0.055(2) 0.0293(16) 0.0106(15) -0.0002(17) -0.0363(19)
N1 0.043(2) 0.040(2) 0.049(2) 0.0056(18) 0.0255(19) 0.0104(18)
N2 0.0312(18) 0.0343(19) 0.0236(16) -0.0023(14) 0.0048(14) -0.0008(15)
N3 0.0291(19) 0.053(2) 0.0300(18) -0.0056(17) 0.0090(15) 0.0080(17)
N4 0.0255(17) 0.0235(16) 0.0256(16) 0.0032(13) 0.0098(13) 0.0011(13)
N5 0.0231(16) 0.0301(17) 0.0205(15) -0.0019(13) 0.0049(13) -0.0049(13)
N6 0.086(4) 0.034(2) 0.057(3) 0.015(2) -0.032(3) -0.019(2)
N7 0.043(2) 0.047(2) 0.039(2) 0.0001(18) -0.0011(18) -0.0013(19)
N8 0.048(3) 0.061(3) 0.063(3) 0.002(2) 0.018(2) -0.001(2)
N9 0.090(5) 0.150(7) 0.073(4) -0.019(4) 0.014(4) 0.031(5)
N10 0.077(7) 0.140(10) 0.207(14) -0.104(10) -0.018(7) 0.033(6)
N10' 0.077(7) 0.140(10) 0.207(14) -0.104(10) -0.018(7) 0.033(6)
C1 0.057(3) 0.061(4) 0.077(4) 0.002(3) 0.043(3) 0.002(3)
C2 0.038(3) 0.070(4) 0.087(4) -0.015(3) 0.032(3) -0.001(3)
C3 0.031(3) 0.090(5) 0.065(4) -0.017(3) 0.003(3) 0.007(3)
C4 0.033(3) 0.099(5) 0.059(3) -0.022(3) 0.005(2) -0.012(3)
C5 0.040(3) 0.065(3) 0.039(3) -0.017(2) 0.003(2) -0.009(2)
C6 0.044(3) 0.051(3) 0.027(2) -0.005(2) 0.0035(19) -0.004(2)
C7 0.067(3) 0.044(3) 0.046(3) 0.012(2) 0.037(3) 0.022(2)
C8 0.062(3) 0.038(3) 0.052(3) 0.013(2) 0.034(3) 0.012(2)
C9 0.037(2) 0.023(2) 0.033(2) 0.0016(16) 0.0101(18) 0.0064(17)
C10 0.029(2) 0.026(2) 0.035(2) -0.0003(17) 0.0060(17) 0.0043(17)
C11 0.033(2) 0.030(2) 0.042(2) 0.0024(18) 0.0195(19) 0.0060(18)
C12 0.040(2) 0.032(2) 0.034(2) -0.0075(18) 0.0175(19) -0.0002(19)
C13 0.046(3) 0.045(3) 0.042(3) 0.011(2) 0.024(2) 0.020(2)
C14 0.043(3) 0.037(2) 0.033(2) -0.0007(18) 0.0120(19) 0.014(2)
C15 0.038(2) 0.028(2) 0.039(2) -0.0046(18) 0.0145(19) -0.0001(18)
C16 0.029(2) 0.026(2) 0.036(2) 0.0030(17) 0.0060(17) 0.0017(17)
C17 0.035(2) 0.035(2) 0.024(2) 0.0059(17) 0.0042(17) 0.0023(18)
C18 0.033(2) 0.034(2) 0.0252(19) 0.0029(17) 0.0096(17) -0.0018(18)
C19 0.034(2) 0.080(4) 0.029(2) -0.020(2) 0.0054(19) 0.009(2)
C20 0.030(2) 0.065(3) 0.043(3) -0.025(2) -0.002(2) 0.007(2)
C21 0.027(2) 0.050(3) 0.032(2) -0.008(2) 0.0042(18) -0.0074(19)
C22 0.024(2) 0.050(3) 0.027(2) 0.0027(19) 0.0051(17) -0.0018(19)
C23 0.024(2) 0.035(2) 0.038(2) 0.0044(18) 0.0116(17) 0.0057(17)
C24 0.028(2) 0.037(2) 0.032(2) 0.0011(17) 0.0141(17) 0.0011(17)
C25 0.036(2) 0.066(3) 0.037(2) -0.003(2) 0.020(2) 0.006(2)
C26 0.045(3) 0.065(3) 0.034(2) 0.006(2) 0.023(2) 0.007(2)
C27 0.040(3) 0.049(3) 0.043(3) 0.020(2) 0.020(2) 0.005(2)
C28 0.036(2) 0.035(2) 0.043(2) 0.0121(19) 0.015(2) -0.0018(19)
C29 0.045(3) 0.025(2) 0.031(2) 0.0018(17) 0.0110(19) -0.0015(18)
C30 0.037(2) 0.024(2) 0.035(2) 0.0013(17) 0.0115(18) 0.0066(17)
C31 0.030(2) 0.050(3) 0.038(2) -0.014(2) 0.0092(19) 0.005(2)
C32 0.022(2) 0.044(2) 0.038(2) -0.0042(19) 0.0056(18) 0.0096(18)
C33 0.034(2) 0.028(2) 0.034(2) 0.0046(17) 0.0072(18) 0.0060(17)
C34 0.041(2) 0.028(2) 0.034(2) 0.0088(17) 0.0113(19) 0.0076(18)
C35 0.033(2) 0.034(2) 0.0232(19) 0.0036(16) 0.0089(17) 0.0009(17)
C36 0.033(2) 0.032(2) 0.0207(18) 0.0000(16) 0.0083(16) 0.0007(17)
C37 0.026(2) 0.033(2) 0.026(2) -0.0068(16) 0.0063(16) -0.0065(17)
C38 0.032(2) 0.038(2) 0.0237(19) -0.0092(17) 0.0045(17) -0.0048(18)
C39 0.041(3) 0.046(3) 0.0198(19) 0.0056(18) -0.0027(18) -0.015(2)
C40 0.040(3) 0.043(3) 0.038(2) 0.009(2) -0.009(2) -0.013(2)
C41 0.082(4) 0.036(3) 0.069(4) 0.013(3) -0.034(3) -0.004(3)
C42 0.111(6) 0.033(3) 0.071(4) 0.021(3) -0.043(4) -0.020(3)
C43 0.026(2) 0.0253(19) 0.0228(18) 0.0007(15) 0.0083(15) -0.0021(15)
C44 0.027(2) 0.0245(19) 0.0263(19) -0.0013(15) 0.0084(16) -0.0008(16)
C45 0.026(2) 0.036(2) 0.033(2) -0.0069(18) 0.0060(17) 0.0043(17)
C46 0.036(2) 0.035(2) 0.039(2) -0.0078(19) -0.0041(19) 0.0057(19)
C47 0.079(4) 0.030(3) 0.060(3) -0.005(2) -0.016(3) -0.011(3)
C48 0.096(5) 0.026(3) 0.079(4) 0.003(3) -0.029(4) -0.004(3)
C49 0.030(2) 0.040(2) 0.0238(19) -0.0044(17) 0.0090(17) -0.0009(18)
C50 0.028(2) 0.054(3) 0.0212(19) 0.0025(18) 0.0086(16) -0.0010(19)
C51 0.036(3) 0.083(4) 0.028(2) -0.005(2) 0.009(2) -0.030(3)
C52 0.068(4) 0.088(4) 0.027(2) 0.000(3) 0.012(2) -0.049(3)
C53 0.099(5) 0.070(4) 0.041(3) 0.023(3) -0.019(3) -0.059(4)
C54 0.103(5) 0.043(3) 0.053(3) 0.017(3) -0.034(4) -0.040(3)
C55 0.0245(19) 0.0239(18) 0.0196(17) 0.0012(14) 0.0046(15) -0.0022(15)
C56 0.029(2) 0.0247(19) 0.0212(18) 0.0029(15) 0.0059(16) -0.0001(16)
C57 0.035(2) 0.032(2) 0.027(2) 0.0000(17) -0.0007(17) 0.0054(18)
C58 0.029(2) 0.034(2) 0.0180(18) 0.0012(16) -0.0023(15) -0.0012(17)
C59 0.038(2) 0.031(2) 0.0189(18) -0.0005(16) 0.0026(17) -0.0054(18)
C60 0.057(3) 0.038(3) 0.029(2) -0.0084(19) -0.004(2) -0.005(2)
C61 0.034(2) 0.0258(19) 0.0229(19) -0.0014(15) 0.0105(16) -0.0007(17)
C62 0.027(2) 0.0271(19) 0.0208(18) 0.0027(15) 0.0087(15) -0.0011(16)
C63 0.030(2) 0.031(2) 0.033(2) -0.0048(17) 0.0101(17) 0.0032(17)
C64 0.0171(17) 0.0271(19) 0.0224(18) -0.0024(15) 0.0005(14) 0.0045(15)
C65 0.0172(18) 0.031(2) 0.0224(18) -0.0028(15) 0.0002(14) 0.0042(15)
C66 0.028(2) 0.035(2) 0.0217(18) -0.0073(16) 0.0028(16) 0.0023(17)
C67 0.029(2) 0.032(2) 0.028(2) -0.0115(17) 0.0025(17) -0.0017(17)
C68 0.033(2) 0.031(2) 0.037(2) -0.0077(18) 0.0090(19) -0.0087(18)
C69 0.064(3) 0.039(3) 0.058(3) -0.012(2) 0.026(3) -0.020(2)
C70 0.028(2) 0.033(2) 0.030(2) -0.0023(17) 0.0085(17) -0.0037(17)
C71 0.025(2) 0.027(2) 0.0239(19) -0.0011(15) 0.0024(15) -0.0014(16)
C72 0.040(2) 0.031(2) 0.0242(19) -0.0013(16) 0.0109(17) -0.0057(18)
C73 0.025(2) 0.031(2) 0.0226(18) 0.0021(16) 0.0060(15) 0.0068(16)
C74 0.032(2) 0.029(2) 0.0248(19) 0.0024(16) 0.0091(16) 0.0050(17)
C75 0.059(3) 0.032(2) 0.032(2) -0.0001(18) 0.019(2) -0.005(2)
C76 0.030(2) 0.039(2) 0.025(2) 0.0064(17) 0.0108(17) 0.0003(18)
C77 0.030(2) 0.045(2) 0.0221(19) 0.0020(17) 0.0069(17) 0.0117(19)
C78 0.052(3) 0.058(3) 0.029(2) -0.001(2) 0.020(2) 0.010(2)
C79 0.032(2) 0.035(2) 0.0227(19) -0.0015(16) 0.0051(16) 0.0111(18)
C80 0.028(2) 0.033(2) 0.0190(18) -0.0004(15) 0.0062(15) 0.0065(17)
C81 0.041(2) 0.033(2) 0.025(2) -0.0018(17) 0.0076(18) 0.0002(19)
C82 0.0256(19) 0.0235(19) 0.0229(18) 0.0001(15) 0.0020(15) -0.0006(15)
C83 0.0229(19) 0.0246(19) 0.0244(19) -0.0006(15) 0.0033(15) 0.0030(15)
C84 0.033(2) 0.031(2) 0.033(2) -0.0004(17) 0.0133(18) 0.0080(18)
C85 0.025(2) 0.025(2) 0.036(2) -0.0038(17) 0.0034(17) 0.0022(16)
C86 0.029(2) 0.0226(19) 0.032(2) 0.0049(16) -0.0046(17) -0.0025(16)
C87 0.041(3) 0.027(2) 0.050(3) 0.008(2) -0.003(2) 0.0017(19)
C88 0.034(2) 0.029(2) 0.026(2) 0.0033(16) -0.0003(17) -0.0082(17)
C89 0.027(2) 0.0259(19) 0.0254(19) 0.0017(15) 0.0036(16) -0.0037(16)
C90 0.045(3) 0.033(2) 0.030(2) 0.0039(17) 0.0181(19) -0.0016(19)
C91 0.037(3) 0.055(3) 0.055(3) -0.016(2) 0.012(2) -0.007(2)
C92 0.043(3) 0.045(3) 0.078(4) -0.012(3) 0.015(3) 0.000(2)
C93 0.079(5) 0.102(7) 0.126(7) -0.028(6) 0.023(5) 0.019(5)
C94 0.094(8) 0.118(10) 0.089(7) -0.024(7) 0.028(6) 0.019(7)
C94' 0.094(8) 0.118(10) 0.089(7) -0.024(7) 0.028(6) 0.019(7)
C95 0.112(7) 0.073(5) 0.127(7) -0.015(5) 0.053(6) -0.025(5)
C96 0.106(6) 0.090(6) 0.087(5) -0.022(4) 0.046(5) -0.018(5)
C97 0.128(8) 0.088(6) 0.098(6) -0.041(5) 0.050(6) -0.040(6)
C98 0.096(6) 0.063(4) 0.091(5) -0.020(4) 0.013(5) -0.012(4)
C99 0.117(7) 0.075(5) 0.080(5) 0.011(4) 0.053(5) 0.024(5)
C100 0.129(9) 0.135(9) 0.100(7) 0.001(6) 0.048(6) -0.006(7)
C101 0.108(7) 0.084(6) 0.131(8) -0.011(5) 0.058(6) -0.027(5)
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 ?