#------------------------------------------------------------------------------
#$Date: 2024-08-05 20:56:12 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293737 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571799.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_1571799
loop_
_publ_author_name
'Liu, Yang'
'Xu, Ling'
'Jin, Xiaorong'
'Yin, Bangshao'
'Rao, Yutao'
'Zhou, Mingbo'
'Song, Jianxin'
'Osuka, Atsuhiro'
_publ_section_title
;
The unprecedented strong paratropic ring current of a bis-PdII
complex of 5,10,23-trimesityl [28]heptaphyrin(1.1.0.0.1.0.0).
;
_journal_issue 29
_journal_name_full 'Chemical science'
_journal_page_first 11402
_journal_page_last 11407
_journal_paper_doi 10.1039/d4sc01909a
_journal_volume 15
_journal_year 2024
_chemical_absolute_configuration ad
_chemical_formula_moiety '2(C58 H50 B F2 N7)'
_chemical_formula_sum 'C116 H100 B2 F4 N14'
_chemical_formula_weight 1787.71
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_date 2022-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-02-01 deposited with the CCDC. 2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 105.272(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 11.9268(3)
_cell_length_b 27.7816(9)
_cell_length_c 16.3663(5)
_cell_measurement_reflns_used 3951
_cell_measurement_temperature 100.0(9)
_cell_measurement_theta_max 70.8390
_cell_measurement_theta_min 2.7930
_cell_volume 5231.4(3)
_computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.0(9)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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 -37.00 32.00 1.00 5.00 -- -34.73 57.00 0.00 69
2 \w 63.00 102.00 1.00 5.00 -- 34.73 38.00 120.00 39
3 \w -31.00 39.00 1.00 5.00 -- 34.73 -57.00-150.00 70
4 \w 13.00 66.00 1.00 5.00 -- 34.73 -99.00 90.00 53
5 \w 36.00 63.00 1.00 5.00 -- 34.73-125.00 0.00 27
6 \w 24.00 57.00 1.00 5.00 -- 34.73-125.00-150.00 33
7 \w 76.00 104.00 1.00 5.00 -- 34.73 38.00 -90.00 28
8 \w 69.00 103.00 1.00 20.00 -- 105.25 -94.00-180.00 34
9 \w 36.00 88.00 1.00 20.00 -- 105.25 -94.00 150.00 52
10 \w 148.00 176.00 1.00 20.00 -- 105.25 15.00-150.00 28
11 \w 42.00 119.00 1.00 20.00 -- 105.25 -45.00 150.00 77
12 \w 88.00 174.00 1.00 20.00 -- 105.25 45.00 -90.00 86
13 \w 115.00 165.00 1.00 20.00 -- 105.25 61.00 0.00 50
14 \w 46.00 119.00 1.00 20.00 -- 105.25 -45.00 -90.00 73
15 \w 60.00 107.00 1.00 20.00 -- 105.25 -45.00 0.00 47
16 \w 74.00 124.00 1.00 20.00 -- 105.25 15.00-150.00 50
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0560109000
_diffrn_orient_matrix_UB_12 -0.0421405000
_diffrn_orient_matrix_UB_13 0.0362441000
_diffrn_orient_matrix_UB_21 -0.0489451000
_diffrn_orient_matrix_UB_22 -0.0200988000
_diffrn_orient_matrix_UB_23 -0.0901023000
_diffrn_orient_matrix_UB_31 0.1113259000
_diffrn_orient_matrix_UB_32 -0.0298994000
_diffrn_orient_matrix_UB_33 0.0094220000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0479
_diffrn_reflns_av_unetI/netI 0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 32
_diffrn_reflns_limit_k_min -33
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 19567
_diffrn_reflns_point_group_measured_fraction_full 0.729
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full 66.601
_diffrn_reflns_theta_max 66.601
_diffrn_reflns_theta_min 2.799
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 0.573
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.83273
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour violet
_exptl_crystal_colour_primary violet
_exptl_crystal_density_diffrn 1.135
_exptl_crystal_description plate
_exptl_crystal_F_000 1880
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.05
_refine_diff_density_max 0.531
_refine_diff_density_min -0.275
_refine_diff_density_rms 0.057
_refine_ls_abs_structure_details
;
Flack x determined using 2240 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.9(2)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.023
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1243
_refine_ls_number_reflns 13478
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.023
_refine_ls_R_factor_all 0.0894
_refine_ls_R_factor_gt 0.0656
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0770P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1563
_refine_ls_wR_factor_ref 0.1724
_reflns_Friedel_coverage 0.426
_reflns_Friedel_fraction_full 0.446
_reflns_Friedel_fraction_max 0.446
_reflns_number_gt 10045
_reflns_number_total 13478
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d4sc01909a2.cif
_cod_data_source_block exp_2740_sq
_cod_depositor_comments
'Adding full bibliography for 1571798--1571800.cif.'
_cod_database_code 1571799
_shelx_shelxl_version_number 2016/6
_chemical_oxdiff_formula 'C50 H100 N7 B1 F2'
_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.
;
_shelx_estimated_absorpt_t_max 0.972
_shelx_estimated_absorpt_t_min 0.945
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.49
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All N(H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
N2(H2), N4(H4), N6(H6), C3(H3), C4(H4A), C7(H7), C8(H8), C11(H11), C12(H12),
C16(H16), C17(H17), C21(H21), C22(H22), C25(H25), C26(H26), C29(H29), C30(H30),
C34(H34), C36(H36), C42(H42), C44(H44), C51(H51), C53(H53), N1AA(H1AA),
N3AA(H3AA), N5AA(H5AA), C61(H61), C62(H62), C65(H65), C66(H66), C69(H69),
C70(H70), C74(H74), C75(H75), C79(H79), C80(H80), C83(H83), C84(H84), C87(H87),
C88(H88), C92(H92), C94(H94), C101(H101), C103(H103), C109(H109), C112(H112)
2.b Idealised Me refined as rotating group:
C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,
H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C), C56(H56A,
H56B,H56C), C57(H57A,H57B,H57C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C),
C97(H97A,H97B,H97C), C104(H10A,H10B,H10C), C105(H10D,H10E,H10F), C106(H10G,
H10H,H10I), C111(H11A,H11B,H11C), C114(H11D,H11E,H11F), C115(H11G,H11H,H11I)
;
_shelx_res_file
;
TITL exp_2740_a.res in P2(1)
exp_2740_sq.res
created by SHELXL-2016/6 at 11:52:14 on 16-Dec-2022
REM Old TITL exp_2740_a.res in P2(1)
REM SHELXT solution in P2(1)
REM R1 0.150, Rweak 0.033, Alpha 0.004, Orientation as input
REM Flack x = 0.413 ( 0.022 ) from Parsons' quotients
REM Formula found by SHELXT: C121 B4 N17 F6 Cl3
CELL 1.54184 11.9268 27.7816 16.3663 90 105.272 90
ZERR 2 0.0003 0.0009 0.0005 0 0.003 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H B F N
UNIT 232 200 4 8 28
L.S. 5 0 164
PLAN 20
SIZE 0.1 0.1 0.05
TEMP-173
BOND $H
ABIN
fmap 2 53
acta
SHEL 999 0.84
REM
REM
REM
WGHT 0.077000
FVAR 0.32241
F1 4 0.256043 0.468935 0.448751 11.00000 0.01996 0.04473 =
0.02702 -0.00297 0.00354 0.00214
F2 4 0.383434 0.406854 0.474029 11.00000 0.03648 0.02698 =
0.03041 0.00152 0.01277 -0.00749
N1 5 0.443676 0.481201 0.548703 11.00000 0.02199 0.02424 =
0.02650 0.00674 0.00566 0.00033
N2 5 0.250533 0.421667 0.605328 11.00000 0.02830 0.03169 =
0.02503 -0.00094 0.00816 -0.00632
AFIX 43
H2 2 0.216182 0.428958 0.552315 11.00000 -1.20000
AFIX 0
N3 5 0.008509 0.371137 0.568422 11.00000 0.02021 0.03154 =
0.02764 -0.00428 0.00416 -0.00557
N4 5 -0.197263 0.362519 0.392357 11.00000 0.02110 0.03615 =
0.02135 0.00124 0.00663 0.00029
AFIX 43
H4 2 -0.122259 0.360480 0.396812 11.00000 -1.20000
AFIX 0
N5 5 -0.055967 0.378286 0.262035 11.00000 0.01926 0.03210 =
0.01875 0.00394 0.00689 -0.00382
N6 5 0.199319 0.415768 0.290331 11.00000 0.01270 0.02580 =
0.02778 -0.00054 0.00772 0.00486
AFIX 43
H6 2 0.177198 0.426533 0.334203 11.00000 -1.20000
AFIX 0
N7 5 0.423878 0.474349 0.394433 11.00000 0.02421 0.02826 =
0.02373 -0.00263 0.00754 0.00115
C1 1 0.577742 0.523515 0.483728 11.00000 0.01992 0.03074 =
0.03123 0.00399 0.00508 0.00466
C2 1 0.521380 0.504109 0.405147 11.00000 0.02329 0.02109 =
0.03707 -0.00563 0.00778 -0.00237
C3 1 0.548980 0.508450 0.328416 11.00000 0.01483 0.02570 =
0.03188 0.00388 0.00468 -0.00669
AFIX 43
H3 2 0.610776 0.527032 0.318205 11.00000 -1.20000
AFIX 0
C4 1 0.469954 0.480693 0.268598 11.00000 0.02129 0.03147 =
0.02201 0.00208 0.00321 -0.00070
AFIX 43
H4A 2 0.468005 0.476579 0.210616 11.00000 -1.20000
AFIX 0
C5 1 0.393783 0.460046 0.311586 11.00000 0.01221 0.02642 =
0.02360 0.00093 0.00092 0.00041
C6 1 0.302924 0.426429 0.271536 11.00000 0.01461 0.02946 =
0.02699 -0.00081 0.00513 0.00279
C7 1 0.307875 0.401061 0.199927 11.00000 0.01728 0.03551 =
0.02893 -0.00502 0.01120 0.00396
AFIX 43
H7 2 0.370214 0.401156 0.173831 11.00000 -1.20000
AFIX 0
C8 1 0.204034 0.375227 0.173038 11.00000 0.02551 0.03058 =
0.02702 -0.01161 0.00864 0.00022
AFIX 43
H8 2 0.183548 0.354461 0.125296 11.00000 -1.20000
AFIX 0
C9 1 0.136073 0.385078 0.227906 11.00000 0.02011 0.03472 =
0.02268 -0.00765 0.00748 -0.00059
C10 1 0.015833 0.372317 0.211829 11.00000 0.02259 0.02588 =
0.02721 0.00681 0.00670 0.00623
C11 1 -0.048667 0.356936 0.127521 11.00000 0.02193 0.02614 =
0.02242 0.00309 0.00478 0.00003
AFIX 43
H11 2 -0.016552 0.349066 0.081906 11.00000 -1.20000
AFIX 0
C12 1 -0.163796 0.355868 0.125889 11.00000 0.01348 0.03800 =
0.02638 -0.00087 0.00424 -0.00516
AFIX 43
H12 2 -0.227652 0.348063 0.079301 11.00000 -1.20000
AFIX 0
C13 1 -0.167113 0.369220 0.210597 11.00000 0.02490 0.02599 =
0.02822 0.00117 0.00732 0.00202
C14 1 -0.268933 0.370608 0.234442 11.00000 0.02070 0.02969 =
0.02507 0.00273 0.00734 -0.00305
C15 1 -0.283967 0.372042 0.317179 11.00000 0.03254 0.02430 =
0.02589 0.00627 0.00290 0.00693
C16 1 -0.389306 0.374779 0.339956 11.00000 0.01579 0.02722 =
0.02904 -0.00251 0.00256 -0.00079
AFIX 43
H16 2 -0.463071 0.381902 0.302690 11.00000 -1.20000
AFIX 0
C17 1 -0.367902 0.365401 0.425484 11.00000 0.02614 0.02582 =
0.02727 -0.00165 0.00838 -0.00558
AFIX 43
H17 2 -0.424464 0.364832 0.456903 11.00000 -1.20000
AFIX 0
C18 1 -0.249097 0.356888 0.458075 11.00000 0.02492 0.02387 =
0.02354 -0.00479 0.00698 -0.00741
C19 1 -0.192870 0.340280 0.542388 11.00000 0.03414 0.01429 =
0.02894 -0.00365 0.00857 -0.00525
C20 1 -0.081143 0.342581 0.586512 11.00000 0.03137 0.01603 =
0.02601 0.00969 0.00881 0.00403
C21 1 -0.035550 0.317829 0.666175 11.00000 0.04116 0.04086 =
0.02671 0.00501 0.01302 -0.00799
AFIX 43
H21 2 -0.077360 0.296701 0.693066 11.00000 -1.20000
AFIX 0
C22 1 0.076244 0.330188 0.694918 11.00000 0.02010 0.05441 =
0.03144 0.01155 0.00213 0.00314
AFIX 43
H22 2 0.129814 0.319051 0.745122 11.00000 -1.20000
AFIX 0
C23 1 0.098979 0.363921 0.634087 11.00000 0.02664 0.03166 =
0.03435 -0.00526 0.00643 0.00203
C24 1 0.209976 0.389224 0.654169 11.00000 0.03326 0.04095 =
0.02847 0.00291 0.00898 -0.00660
C25 1 0.289054 0.388294 0.733075 11.00000 0.04296 0.09326 =
0.03145 0.01021 0.00575 -0.03228
AFIX 43
H25 2 0.282817 0.369093 0.779710 11.00000 -1.20000
AFIX 0
C26 1 0.378443 0.419819 0.732925 11.00000 0.05211 0.09338 =
0.02483 -0.00299 0.00691 -0.02628
AFIX 43
H26 2 0.444465 0.425963 0.778860 11.00000 -1.20000
AFIX 0
C27 1 0.353964 0.440992 0.652894 11.00000 0.02459 0.04709 =
0.02113 -0.00184 -0.00062 -0.00554
C28 1 0.430167 0.474691 0.627783 11.00000 0.01961 0.04670 =
0.02103 -0.00584 -0.00115 -0.00203
C29 1 0.515035 0.503171 0.684810 11.00000 0.02911 0.05016 =
0.02873 -0.01129 0.00913 -0.00996
AFIX 43
H29 2 0.524055 0.505880 0.744057 11.00000 -1.20000
AFIX 0
C30 1 0.580666 0.525723 0.640652 11.00000 0.02631 0.03164 =
0.03284 -0.00263 0.00368 -0.00647
AFIX 43
H30 2 0.644732 0.546470 0.662980 11.00000 -1.20000
AFIX 0
C31 1 0.535406 0.512434 0.554345 11.00000 0.02604 0.02893 =
0.02660 -0.00114 0.00185 -0.00449
C32 1 0.682515 0.554630 0.492319 11.00000 0.02314 0.03443 =
0.02355 0.00395 0.00388 0.00212
C33 1 0.673611 0.604562 0.499212 11.00000 0.02246 0.03118 =
0.02566 -0.00083 0.00730 -0.00248
C34 1 0.771681 0.633067 0.502652 11.00000 0.02075 0.02565 =
0.02608 0.00314 0.00508 0.00255
AFIX 43
H34 2 0.766837 0.667002 0.507999 11.00000 -1.20000
AFIX 0
C35 1 0.877129 0.612036 0.498285 11.00000 0.03297 0.04177 =
0.02135 0.00073 0.00831 -0.01325
C36 1 0.882700 0.563418 0.490675 11.00000 0.02509 0.03429 =
0.02793 0.00460 0.00492 -0.00314
AFIX 43
H36 2 0.953718 0.549437 0.486601 11.00000 -1.20000
AFIX 0
C37 1 0.802353 0.480351 0.482350 11.00000 0.03157 0.02322 =
0.04318 0.00093 0.01124 -0.00231
AFIX 137
H37A 2 0.771302 0.470224 0.423347 11.00000 -1.50000
H37B 2 0.759321 0.464239 0.517934 11.00000 -1.50000
H37C 2 0.884744 0.471644 0.501650 11.00000 -1.50000
AFIX 0
C38 1 0.560159 0.628823 0.498926 11.00000 0.02549 0.01726 =
0.03269 0.00146 0.00713 0.00893
AFIX 137
H38A 2 0.572530 0.663607 0.506153 11.00000 -1.50000
H38B 2 0.531443 0.616129 0.545507 11.00000 -1.50000
H38C 2 0.502903 0.622473 0.444934 11.00000 -1.50000
AFIX 0
C39 1 0.977266 0.644373 0.495941 11.00000 0.02597 0.03356 =
0.03158 0.00164 0.00911 -0.00514
AFIX 137
H39A 2 1.050600 0.627627 0.520955 11.00000 -1.50000
H39B 2 0.973414 0.673742 0.528259 11.00000 -1.50000
H39C 2 0.973074 0.652834 0.437080 11.00000 -1.50000
AFIX 0
C40 1 -0.378695 0.370196 0.165673 11.00000 0.02545 0.04293 =
0.02985 0.00060 0.01636 0.00189
C41 1 -0.451412 0.329720 0.147439 11.00000 0.02004 0.04650 =
0.03684 -0.02133 0.01383 -0.01291
C42 1 -0.554379 0.331337 0.081163 11.00000 0.01840 0.08233 =
0.03228 -0.02077 0.01003 -0.01504
AFIX 43
H42 2 -0.603475 0.303861 0.070067 11.00000 -1.20000
AFIX 0
C43 1 -0.586124 0.373047 0.030810 11.00000 0.02479 0.09914 =
0.01587 0.00159 0.00316 -0.00754
C44 1 -0.514043 0.412589 0.049084 11.00000 0.02556 0.10480 =
0.02010 -0.00429 0.00702 0.01117
AFIX 43
H44 2 -0.534656 0.440915 0.016020 11.00000 -1.20000
AFIX 0
C45 1 -0.410988 0.412377 0.115069 11.00000 0.02209 0.05891 =
0.02719 -0.00086 0.00753 0.00540
C46 1 -0.336540 0.455890 0.129138 11.00000 0.03922 0.05255 =
0.03444 0.01622 0.00869 0.00308
AFIX 137
H46A 2 -0.311506 0.463053 0.189872 11.00000 -1.50000
H46B 2 -0.380686 0.483218 0.098975 11.00000 -1.50000
H46C 2 -0.268183 0.450181 0.107875 11.00000 -1.50000
AFIX 0
C47 1 -0.697220 0.374334 -0.037490 11.00000 0.02243 0.20571 =
0.02688 -0.00481 -0.00053 -0.01182
AFIX 137
H47A 2 -0.759498 0.386711 -0.014412 11.00000 -1.50000
H47B 2 -0.716937 0.341748 -0.059539 11.00000 -1.50000
H47C 2 -0.688196 0.395389 -0.083380 11.00000 -1.50000
AFIX 0
C48 1 -0.421921 0.284607 0.198037 11.00000 0.03856 0.04505 =
0.06701 -0.01778 0.02212 -0.01430
AFIX 137
H48A 2 -0.339371 0.277197 0.206171 11.00000 -1.50000
H48B 2 -0.469127 0.258012 0.167853 11.00000 -1.50000
H48C 2 -0.437897 0.288984 0.253315 11.00000 -1.50000
AFIX 0
C49 1 -0.278920 0.314937 0.581581 11.00000 0.02837 0.04011 =
0.02361 0.00451 -0.00007 -0.00397
C50 1 -0.334353 0.339566 0.632698 11.00000 0.03177 0.05178 =
0.02700 -0.00358 0.00582 -0.01962
C51 1 -0.416442 0.314436 0.663006 11.00000 0.05105 0.06221 =
0.02223 0.00193 0.01219 -0.02595
AFIX 43
H51 2 -0.457155 0.331353 0.696731 11.00000 -1.20000
AFIX 0
C52 1 -0.441625 0.266472 0.646690 11.00000 0.06250 0.06917 =
0.03200 -0.00169 0.01468 -0.03982
C53 1 -0.383314 0.242641 0.594192 11.00000 0.06459 0.05358 =
0.04942 -0.00568 0.01690 -0.02892
AFIX 43
H53 2 -0.400711 0.209748 0.580745 11.00000 -1.20000
AFIX 0
C54 1 -0.301415 0.265356 0.561345 11.00000 0.04520 0.03331 =
0.03575 0.00833 0.00276 -0.02214
C55 1 -0.244060 0.238505 0.505142 11.00000 0.05722 0.03009 =
0.05380 -0.00525 0.01472 0.00309
AFIX 137
H55A 2 -0.247850 0.257499 0.454027 11.00000 -1.50000
H55B 2 -0.283871 0.207702 0.489243 11.00000 -1.50000
H55C 2 -0.162579 0.232582 0.535039 11.00000 -1.50000
AFIX 0
C56 1 -0.312743 0.391781 0.653169 11.00000 0.04047 0.05173 =
0.04190 -0.00294 0.02008 -0.00483
AFIX 137
H56A 2 -0.271363 0.395328 0.713103 11.00000 -1.50000
H56B 2 -0.387140 0.408871 0.641805 11.00000 -1.50000
H56C 2 -0.265567 0.405354 0.618011 11.00000 -1.50000
AFIX 0
C57 1 -0.529983 0.239407 0.681681 11.00000 0.07731 0.10463 =
0.07805 -0.00366 0.03604 -0.05716
AFIX 137
H57A 2 -0.491410 0.226317 0.737629 11.00000 -1.50000
H57B 2 -0.563449 0.213005 0.643265 11.00000 -1.50000
H57C 2 -0.591918 0.261492 0.686655 11.00000 -1.50000
AFIX 0
C58 1 0.789706 0.533539 0.488617 11.00000 0.02134 0.02389 =
0.03362 0.00296 0.00509 -0.00352
B1 3 0.373804 0.455606 0.466183 11.00000 0.02445 0.02601 =
0.02445 -0.00672 0.00614 -0.00290
F3 4 0.189945 0.570513 0.925102 11.00000 0.03036 0.03666 =
0.02802 0.00140 0.00651 -0.00295
F4 4 0.313871 0.507858 0.944260 11.00000 0.02220 0.04764 =
0.02649 0.00169 0.00484 -0.00134
N0AA 5 0.127912 0.497045 0.845485 11.00000 0.01967 0.04805 =
0.02351 -0.00634 0.00436 -0.00956
N1AA 5 0.319881 0.559523 0.788797 11.00000 0.01745 0.04803 =
0.02411 0.00008 0.00561 -0.00372
AFIX 43
H1AA 2 0.356018 0.551225 0.840980 11.00000 -1.20000
AFIX 0
N2AA 5 0.561147 0.609341 0.825946 11.00000 0.01786 0.04110 =
0.02617 0.00382 0.00724 -0.00046
N3AA 5 0.767659 0.616079 1.002158 11.00000 0.01806 0.04752 =
0.02776 0.00817 0.00321 -0.00681
AFIX 43
H3AA 2 0.693570 0.620918 0.998462 11.00000 -1.20000
AFIX 0
N4AA 5 0.622026 0.598007 1.132585 11.00000 0.02534 0.03451 =
0.02528 0.00137 0.00587 0.00182
N5AA 5 0.371002 0.560595 1.107046 11.00000 0.02315 0.03093 =
0.01345 0.00039 -0.00102 -0.00370
AFIX 43
H5AA 2 0.393989 0.550670 1.063021 11.00000 -1.20000
AFIX 0
N6AA 5 0.146879 0.501800 1.000101 11.00000 0.01508 0.02601 =
0.02824 0.00317 0.00092 -0.00913
C59 1 -0.005430 0.452940 0.908207 11.00000 0.02905 0.03067 =
0.03119 0.00264 0.00180 -0.00718
C60 1 0.033551 0.466390 0.837581 11.00000 0.02056 0.03908 =
0.03406 0.00217 0.00362 -0.00890
C61 1 -0.010746 0.455160 0.750946 11.00000 0.03160 0.04949 =
0.03600 -0.01423 0.00925 -0.01568
AFIX 43
H61 2 -0.073862 0.434104 0.727740 11.00000 -1.20000
AFIX 0
C62 1 0.052787 0.479800 0.706029 11.00000 0.03045 0.04336 =
0.03443 -0.00766 0.00762 -0.00952
AFIX 43
H62 2 0.040987 0.479709 0.646314 11.00000 -1.20000
AFIX 0
C63 1 0.139992 0.505579 0.766354 11.00000 0.03193 0.03181 =
0.03146 -0.00843 0.00473 -0.00867
C64 1 0.214814 0.540332 0.741111 11.00000 0.01477 0.05666 =
0.02990 -0.00615 0.00692 -0.01406
C65 1 0.189297 0.563053 0.663452 11.00000 0.02081 0.06363 =
0.02432 0.00493 -0.00350 -0.01566
AFIX 43
H65 2 0.122781 0.557105 0.617809 11.00000 -1.20000
AFIX 0
C66 1 0.275915 0.595783 0.662779 11.00000 0.03288 0.05759 =
0.02656 0.00433 0.00652 -0.01064
AFIX 43
H66 2 0.279276 0.616300 0.617048 11.00000 -1.20000
AFIX 0
C67 1 0.357714 0.593397 0.741207 11.00000 0.02501 0.05166 =
0.02257 0.00596 0.00425 -0.01030
C68 1 0.467498 0.617688 0.759992 11.00000 0.02480 0.04792 =
0.02008 0.00170 0.01237 -0.00547
C69 1 0.494245 0.653680 0.701406 11.00000 0.03726 0.03695 =
0.02256 0.00848 0.00539 -0.00654
AFIX 43
H69 2 0.441485 0.666982 0.652758 11.00000 -1.20000
AFIX 0
C70 1 0.606047 0.663724 0.730024 11.00000 0.03453 0.03611 =
0.03174 0.00822 0.01310 0.00032
AFIX 43
H70 2 0.649596 0.684710 0.704282 11.00000 -1.20000
AFIX 0
C71 1 0.649967 0.637007 0.807510 11.00000 0.02601 0.04196 =
0.02744 -0.00055 0.00991 -0.01172
C72 1 0.765067 0.638867 0.852558 11.00000 0.02077 0.03239 =
0.02737 0.00254 0.00697 -0.00487
C73 1 0.817867 0.619144 0.936260 11.00000 0.02419 0.02917 =
0.02673 -0.00011 0.00880 -0.00250
C74 1 0.934737 0.606773 0.967294 11.00000 0.02379 0.03158 =
0.02575 -0.00214 0.00924 -0.00142
AFIX 43
H74 2 0.990415 0.605065 0.935217 11.00000 -1.20000
AFIX 0
C75 1 0.955154 0.597493 1.052431 11.00000 0.02649 0.02619 =
0.02956 0.00132 0.00439 0.00220
AFIX 43
H75 2 1.027418 0.588119 1.089441 11.00000 -1.20000
AFIX 0
C76 1 0.850843 0.604256 1.075216 11.00000 0.01331 0.03352 =
0.02766 -0.00325 0.00535 -0.00556
C77 1 0.836604 0.605212 1.158697 11.00000 0.02774 0.02990 =
0.02764 0.00174 0.00216 -0.00383
C78 1 0.734871 0.608104 1.182033 11.00000 0.02356 0.04115 =
0.01875 0.00119 0.00096 -0.00670
C79 1 0.727175 0.622086 1.267024 11.00000 0.04522 0.03920 =
0.01255 -0.00419 -0.00312 -0.01136
AFIX 43
H79 2 0.790704 0.630697 1.313293 11.00000 -1.20000
AFIX 0
C80 1 0.617029 0.620636 1.268082 11.00000 0.02901 0.03149 =
0.02612 -0.00046 0.00917 -0.00837
AFIX 43
H80 2 0.585959 0.628287 1.314306 11.00000 -1.20000
AFIX 0
C81 1 0.552825 0.604911 1.183917 11.00000 0.02569 0.02284 =
0.02602 0.00099 0.00582 0.00058
C82 1 0.433102 0.591116 1.169865 11.00000 0.02793 0.01571 =
0.02638 0.00475 0.00659 -0.00095
C83 1 0.364847 0.598616 1.224981 11.00000 0.02590 0.04045 =
0.02508 0.00288 0.00958 -0.00035
AFIX 43
H83 2 0.384716 0.618584 1.273799 11.00000 -1.20000
AFIX 0
C84 1 0.264327 0.572845 1.198351 11.00000 0.02208 0.04084 =
0.02476 0.00098 0.00873 0.00190
AFIX 43
H84 2 0.203033 0.571866 1.225441 11.00000 -1.20000
AFIX 0
C85 1 0.266931 0.548137 1.124423 11.00000 0.01978 0.02665 =
0.02215 0.00760 0.00550 -0.00414
C86 1 0.177823 0.515215 1.081636 11.00000 0.02334 0.02998 =
0.02216 0.00077 0.00370 0.00167
C87 1 0.101664 0.493595 1.124951 11.00000 0.02717 0.03524 =
0.02429 0.00491 0.00240 -0.00883
AFIX 43
H87 2 0.105104 0.497059 1.183308 11.00000 -1.20000
AFIX 0
C88 1 0.021895 0.466661 1.066284 11.00000 0.03220 0.03075 =
0.02599 0.01195 0.00416 -0.00392
AFIX 43
H88 2 -0.040209 0.448369 1.076703 11.00000 -1.20000
AFIX 0
C89 1 0.050157 0.471402 0.986449 11.00000 0.02488 0.04315 =
0.03014 0.01642 0.00645 -0.00305
C90 1 0.948277 0.602885 1.230474 11.00000 0.02037 0.04430 =
0.02757 -0.00259 0.00422 -0.00600
C91 1 1.017728 0.643932 1.250272 11.00000 0.02979 0.05110 =
0.02943 0.00778 0.00869 0.00571
C92 1 1.119920 0.640134 1.318178 11.00000 0.02258 0.04947 =
0.02993 -0.00900 0.01067 -0.01010
AFIX 43
H92 2 1.168783 0.667475 1.333500 11.00000 -1.20000
AFIX 0
C93 1 1.150017 0.597715 1.362465 11.00000 0.01940 0.05418 =
0.02304 -0.00946 0.01093 0.00218
C94 1 1.078153 0.558507 1.340776 11.00000 0.02246 0.04958 =
0.02289 0.01051 0.00718 0.00043
AFIX 43
H94 2 1.099014 0.529238 1.370969 11.00000 -1.20000
AFIX 0
C95 1 0.898919 0.516098 1.255018 11.00000 0.02503 0.04689 =
0.05147 0.01242 0.00873 -0.00260
AFIX 137
H95A 2 0.942834 0.488123 1.282876 11.00000 -1.50000
H95B 2 0.875522 0.510911 1.193628 11.00000 -1.50000
H95C 2 0.829555 0.520435 1.275666 11.00000 -1.50000
AFIX 0
C96 1 0.987987 0.691585 1.206521 11.00000 0.04773 0.03932 =
0.04680 -0.01107 -0.00701 -0.00658
AFIX 137
H96A 2 0.935575 0.709371 1.232742 11.00000 -1.50000
H96B 2 0.949699 0.686227 1.146462 11.00000 -1.50000
H96C 2 1.059289 0.710239 1.211822 11.00000 -1.50000
AFIX 0
C97 1 1.261413 0.593539 1.429985 11.00000 0.02976 0.05245 =
0.04016 -0.00873 0.00323 0.00242
AFIX 137
H97A 2 1.321679 0.580354 1.405643 11.00000 -1.50000
H97B 2 1.250469 0.572084 1.474788 11.00000 -1.50000
H97C 2 1.285254 0.625436 1.453872 11.00000 -1.50000
AFIX 0
C98 1 0.973891 0.560339 1.274792 11.00000 0.02253 0.04534 =
0.03413 0.00586 0.01057 -0.00864
C99 1 0.848615 0.663280 0.813711 11.00000 0.02227 0.03375 =
0.02188 0.00228 0.00563 -0.00456
C100 1 0.876821 0.711528 0.832394 11.00000 0.04776 0.03157 =
0.04017 0.00247 0.02177 0.00472
C101 1 0.951617 0.734814 0.793741 11.00000 0.04398 0.02646 =
0.05675 0.00293 0.02259 -0.00672
AFIX 43
H101 2 0.965162 0.768259 0.803789 11.00000 -1.20000
AFIX 0
C102 1 1.006747 0.711768 0.741801 11.00000 0.02668 0.03485 =
0.04046 0.00915 0.00340 -0.00423
C103 1 0.982479 0.663085 0.725881 11.00000 0.03082 0.04994 =
0.02924 -0.00008 0.01020 -0.00849
AFIX 43
H103 2 1.021397 0.646169 0.690969 11.00000 -1.20000
AFIX 0
C104 1 0.880555 0.586427 0.739837 11.00000 0.04666 0.03687 =
0.03355 -0.01152 0.01626 -0.01141
AFIX 137
H10A 2 0.941954 0.567127 0.777099 11.00000 -1.50000
H10B 2 0.879476 0.580315 0.680661 11.00000 -1.50000
H10C 2 0.805212 0.577611 0.748957 11.00000 -1.50000
AFIX 0
C105 1 0.820800 0.738295 0.892171 11.00000 0.11490 0.04547 =
0.08904 -0.01214 0.07564 -0.01615
AFIX 137
H10D 2 0.736239 0.738486 0.868765 11.00000 -1.50000
H10E 2 0.849621 0.771482 0.898953 11.00000 -1.50000
H10F 2 0.840348 0.722212 0.947413 11.00000 -1.50000
AFIX 0
C106 1 1.093589 0.736633 0.704290 11.00000 0.04673 0.05410 =
0.04030 -0.00298 0.01636 -0.01896
AFIX 137
H10G 2 1.060253 0.766793 0.677514 11.00000 -1.50000
H10H 2 1.112897 0.715698 0.661753 11.00000 -1.50000
H10I 2 1.164207 0.743611 0.749160 11.00000 -1.50000
AFIX 0
C107 1 -0.111928 0.423337 0.899725 11.00000 0.02419 0.03952 =
0.02189 -0.00681 0.00045 -0.01011
C108 1 -0.217543 0.445430 0.902170 11.00000 0.03167 0.03962 =
0.02413 -0.00695 0.00522 -0.01162
C109 1 -0.314421 0.415454 0.898485 11.00000 0.02130 0.04553 =
0.03217 0.00214 -0.00008 -0.00035
AFIX 43
H109 2 -0.386350 0.429864 0.899309 11.00000 -1.20000
AFIX 0
C110 1 -0.308234 0.365973 0.893729 11.00000 0.02822 0.03609 =
0.02252 0.00001 0.00798 0.00098
C111 1 -0.412487 0.334648 0.892392 11.00000 0.03472 0.04072 =
0.03788 -0.00415 0.01401 -0.00778
AFIX 137
H11A 2 -0.399236 0.302188 0.873422 11.00000 -1.50000
H11B 2 -0.481826 0.348474 0.853420 11.00000 -1.50000
H11C 2 -0.423921 0.332992 0.949468 11.00000 -1.50000
AFIX 0
C112 1 -0.202653 0.345211 0.889416 11.00000 0.02908 0.03413 =
0.02273 -0.00112 0.00785 -0.01277
AFIX 43
H112 2 -0.197623 0.311295 0.883870 11.00000 -1.20000
AFIX 0
C113 1 -0.106303 0.373246 0.893098 11.00000 0.03124 0.02996 =
0.02590 0.00057 -0.00008 0.00088
C114 1 0.007181 0.348989 0.896815 11.00000 0.03497 0.06085 =
0.03608 -0.00732 0.00890 -0.01064
AFIX 137
H11D 2 0.045872 0.365592 0.858949 11.00000 -1.50000
H11E 2 -0.006999 0.315365 0.878978 11.00000 -1.50000
H11F 2 0.056872 0.350150 0.954946 11.00000 -1.50000
AFIX 0
C115 1 -0.230537 0.498701 0.906792 11.00000 0.02681 0.04714 =
0.05306 0.00005 0.00720 -0.00018
AFIX 137
H11G 2 -0.181554 0.510533 0.960875 11.00000 -1.50000
H11H 2 -0.311959 0.506624 0.902484 11.00000 -1.50000
H11I 2 -0.206633 0.513935 0.860055 11.00000 -1.50000
AFIX 0
C116 1 0.903367 0.638401 0.759265 11.00000 0.02135 0.03579 =
0.02919 0.00034 -0.00097 -0.00740
B2 3 0.198681 0.520287 0.928808 11.00000 0.01916 0.03273 =
0.02742 0.00525 0.00348 -0.00642
HKLF 4
REM exp_2740_a.res in P2(1)
REM R1 = 0.0656 for 10045 Fo > 4sig(Fo) and 0.0894 for all 13478 data
REM 1243 parameters refined using 1 restraints
END
WGHT 0.0770 0.0000
REM Highest difference peak 0.531, deepest hole -0.275, 1-sigma level 0.057
Q1 1 0.6023 0.7643 0.5779 11.00000 0.05 0.53
Q2 1 -0.2412 0.2404 0.0601 11.00000 0.05 0.42
Q3 1 0.8398 0.7686 0.4967 11.00000 0.05 0.34
Q4 1 0.3024 0.2597 0.8212 11.00000 0.05 0.32
Q5 1 0.0464 0.4218 0.4242 11.00000 0.05 0.30
Q6 1 0.5182 0.6774 0.9592 11.00000 0.05 0.29
Q7 1 1.0332 0.7185 1.1852 11.00000 0.05 0.25
Q8 1 -0.7629 0.2587 -0.0912 11.00000 0.05 0.24
Q9 1 0.2822 0.2960 0.3826 11.00000 0.05 0.23
Q10 1 1.2917 0.5376 1.3584 11.00000 0.05 0.23
Q11 1 0.6153 0.5801 1.0821 11.00000 0.05 0.23
Q12 1 0.7626 0.4968 0.6332 11.00000 0.05 0.22
Q13 1 0.9688 0.5557 1.0795 11.00000 0.05 0.22
Q14 1 0.8268 0.4216 0.5178 11.00000 0.05 0.22
Q15 1 0.3140 0.2845 0.4383 11.00000 0.05 0.21
Q16 1 0.2593 0.6630 1.0380 11.00000 0.05 0.21
Q17 1 0.0857 0.5581 0.9740 11.00000 0.05 0.21
Q18 1 0.4147 0.5210 0.5376 11.00000 0.05 0.21
Q19 1 0.2588 0.6812 0.9988 11.00000 0.05 0.21
Q20 1 0.9755 0.5986 0.6764 11.00000 0.05 0.21
;
_shelx_res_checksum 96597
_shelx_hkl_file
;
0 0 1 56.07 3.22
0 0 1 56.52 3.18
0 0 2 47.51 5.02
0 0 2 46.81 4.42
0 0 3 1115.11 26.33
0 0 3 1151.34 29.43
0 0 -3 1154.72 29.09
0 0 4 263.59 16.11
0 0 4 290.70 14.98
0 0 -5 2457.51 57.57
0 0 5 2510.81 57.72
0 0 5 2476.32 52.46
0 0 -6 24.48 8.35
0 0 6 15.24 7.40
0 0 7 278.92 22.25
0 0 -7 275.06 22.55
0 0 8 116.26 15.78
0 0 9 27.93 9.59
0 0 10 -0.95 6.29
0 0 11 -2.98 8.67
0 0 12 237.71 29.38
0 0 -12 247.77 16.33
0 0 -13 429.14 22.01
0 0 -14 2.64 5.84
0 0 -15 -4.79 4.51
0 0 -16 2.34 4.99
0 0 -17 10.96 4.87
0 0 -18 53.77 7.48
0 0 -19 1.45 2.91
0 1 1 150.69 5.04
0 -1 1 162.74 6.19
0 1 2 122.58 6.43
0 -1 2 128.52 7.81
0 1 -2 124.43 7.49
0 -1 2 130.22 7.34
0 -1 3 632.29 21.33
0 1 -3 633.42 20.77
0 1 3 610.82 17.91
0 -1 3 622.90 19.45
0 1 -4 2349.77 49.69
0 -1 4 2378.45 47.10
0 -1 4 2393.33 50.98
0 1 4 2412.93 50.84
0 -1 -5 997.97 35.32
0 1 5 1049.93 35.77
0 -1 5 1023.08 32.41
0 -1 5 1051.96 35.78
0 1 -5 1059.86 35.75
0 -1 -6 647.96 31.32
0 -1 6 654.19 30.90
0 1 6 645.64 30.73
0 1 -6 647.46 30.85
0 -1 6 616.55 27.87
0 -1 7 249.41 21.32
0 1 7 232.78 20.48
0 -1 7 248.29 19.27
0 -1 -7 235.36 20.75
0 -1 8 290.82 24.64
0 1 8 250.53 22.51
0 1 9 7.39 7.28
0 -1 9 1.36 5.62
0 -1 10 30.81 11.86
0 1 10 34.04 10.97
0 -1 11 157.80 22.81
0 1 11 152.74 23.04
0 1 12 302.91 33.32
0 1 12 263.21 15.64
0 -1 -12 253.67 16.26
0 1 -12 283.75 17.20
0 -1 -13 26.77 6.70
0 1 -13 20.29 6.39
0 -1 -14 150.40 13.92
0 1 -14 166.68 14.49
0 1 -15 3.46 4.87
0 -1 -15 3.75 5.28
0 1 -16 25.45 7.25
0 -1 -16 17.61 5.79
0 -1 -17 19.28 5.46
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10 -3 -6 371.01 20.47
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10 -3 -4 23.26 7.00
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10 -3 -3 26.21 7.00
10 3 -2 -0.89 4.27
10 -3 -2 3.19 5.44
10 3 -2 2.56 4.47
10 3 -1 261.38 16.30
10 3 -1 248.56 15.93
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10 3 0 67.94 9.14
10 -3 0 81.26 10.33
10 3 0 74.91 9.35
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10 3 1 27.79 6.77
10 3 1 35.82 7.17
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10 3 2 25.95 6.19
10 3 2 28.05 6.03
10 -3 3 15.41 6.45
10 3 3 12.91 5.62
10 3 3 8.98 4.36
10 -3 4 40.89 7.07
10 3 4 39.25 7.05
10 -3 4 35.73 5.99
10 3 4 41.12 7.41
10 -3 5 19.91 6.09
10 -3 5 29.29 5.41
10 3 5 36.59 6.86
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10 3 7 18.34 5.40
-10 -3 -8 4.68 3.54
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10 -4 -13 8.52 5.86
10 4 -12 5.13 4.65
10 -4 -12 14.77 6.02
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10 -4 -11 39.84 8.51
10 4 -10 11.52 4.69
10 -4 -10 10.69 6.36
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10 -4 -9 164.88 14.16
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10 -4 -8 4.72 5.27
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10 -4 -7 42.52 7.50
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10 -4 -6 -2.19 5.21
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10 -4 -4 15.50 6.45
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10 4 -2 181.01 13.48
10 -4 -2 165.03 13.48
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10 4 0 10.66 4.44
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10 4 1 322.96 18.77
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10 -5 -9 9.32 5.04
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-10 -15 6 -4.54 4.77
10 -15 -5 22.40 5.27
10 15 -5 29.84 6.27
-10 -15 5 18.29 5.30
10 15 -4 126.64 12.22
-10 -15 4 122.49 11.19
10 -15 -4 152.84 11.67
10 -15 -3 17.79 4.48
10 15 -3 17.17 6.09
-10 -15 3 13.16 5.04
10 15 -3 14.02 5.64
10 15 -2 5.83 4.31
10 -15 -2 12.08 4.12
10 15 -2 11.62 4.76
10 15 -1 65.17 9.43
10 -15 -1 81.52 8.64
10 15 -1 68.96 9.18
10 15 0 36.66 7.77
10 -15 0 38.73 6.65
10 15 0 32.06 6.50
10 15 1 49.32 8.25
10 -15 1 49.19 7.39
10 15 1 59.67 8.02
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10 15 2 8.50 4.38
10 15 3 0.16 4.78
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10 15 6 6.74 3.25
-10 -15 -7 -2.02 2.60
10 15 7 3.14 2.14
-10 -16 14 9.78 3.09
-10 -16 13 17.93 4.29
-10 -16 12 14.87 4.06
-10 -16 11 0.98 3.69
-10 -16 10 10.80 4.63
-10 -16 9 19.43 5.11
-10 -16 8 70.68 8.89
-10 -16 7 3.40 4.44
10 16 -6 -0.28 3.47
-10 -16 6 7.17 5.23
10 16 -5 64.35 8.55
-10 -16 5 72.53 8.84
10 16 -4 97.17 10.90
-10 -16 4 98.36 9.88
10 16 -3 17.50 6.05
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10 16 -2 -1.42 4.29
10 16 -2 2.46 4.05
10 16 -1 9.14 5.55
10 -16 -1 1.76 3.56
10 16 -1 -0.78 4.05
10 16 0 35.02 7.24
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10 16 2 16.87 4.62
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-10 -16 -7 -0.39 2.34
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10 17 1 9.29 5.09
10 17 1 9.12 4.17
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10 17 2 9.78 4.28
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10 18 -2 12.08 4.67
10 18 -1 32.16 6.67
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10 18 0 13.19 5.32
10 18 0 11.47 4.24
10 18 1 64.65 8.59
10 18 1 74.10 7.83
10 18 2 15.73 5.48
10 18 2 19.34 4.19
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11 -1 -5 32.45 7.15
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11 -1 -2 143.38 13.08
11 -1 -1 4.56 5.16
11 -1 -1 6.51 5.06
11 1 -1 14.10 5.15
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11 -1 1 186.16 12.28
11 1 1 202.00 13.54
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11 1 2 4.89 4.94
11 -1 2 5.62 4.01
11 1 2 14.01 5.26
11 -1 3 12.22 5.40
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11 -1 3 11.32 3.66
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11 -1 4 66.89 8.25
11 -1 4 90.67 8.30
11 1 4 94.75 8.97
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11 -5 -6 233.13 16.64
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11 -5 -4 338.68 19.75
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11 -8 -12 2.28 4.03
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11 -8 3 5.19 4.84
11 8 3 -0.52 4.08
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0 0 0 0.00 0.00
TITL exp_2740 in P2(1)/m
REM P2(1)/m (#11 in standard setting)
CELL 1.54184 11.926828 27.781641 16.366307 90.0000 105.2719 90.0000
ZERR 5.00 0.000326 0.000913 0.000509 0.0000 0.0031 0.0000
LATT 1
SYMM -x, y+1/2,-z
SFAC C H B N F
UNIT 250.00 500.00 5.00 35.00 10.00
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
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-4 6 19 -0.05 -1.39
-3 6 19 -0.85 -0.87
-2 6 19 0.24 1.00
-1 6 19 -0.45 -0.55
0 6 19 -1.31 -0.34
-7 5 19 -1.37 1.14
-6 5 19 1.45 -0.23
-5 5 19 1.47 -1.07
-4 5 19 -2.40 1.36
-3 5 19 2.59 2.85
-2 5 19 0.28 -3.15
-1 5 19 -0.43 -1.42
0 5 19 -0.03 0.52
-8 4 19 0.21 -0.30
-7 4 19 0.25 -0.76
-6 4 19 -1.33 -1.63
-5 4 19 2.55 0.98
-4 4 19 0.13 0.87
-3 4 19 0.76 0.37
-2 4 19 0.61 -2.60
-1 4 19 -1.55 -0.10
0 4 19 0.29 -0.76
-8 3 19 2.21 0.51
-7 3 19 2.88 -1.25
-6 3 19 -0.58 0.67
-5 3 19 -1.38 -0.38
-4 3 19 3.66 0.47
-3 3 19 0.31 -4.10
-2 3 19 0.04 2.78
-1 3 19 0.53 1.06
0 3 19 0.47 1.03
-8 2 19 -1.55 0.62
-7 2 19 2.05 1.05
-6 2 19 0.46 0.22
-5 2 19 -1.30 0.23
-4 2 19 -0.18 -2.19
-3 2 19 -0.20 -0.38
-2 2 19 -3.08 0.34
-1 2 19 1.81 -0.30
0 2 19 -0.38 -0.91
-8 1 19 -0.68 -0.13
-7 1 19 -3.33 1.82
-6 1 19 2.86 0.48
-5 1 19 2.59 1.12
-4 1 19 -1.04 0.67
-3 1 19 -1.54 2.57
-2 1 19 1.76 -0.12
-1 1 19 -0.55 -0.25
0 1 19 0.32 -0.35
-8 0 19 0.47 -0.13
-7 0 19 -1.23 0.15
-6 0 19 -1.85 0.29
-5 0 19 3.26 0.08
-4 0 19 -0.89 0.06
-3 0 19 1.84 -0.10
-2 0 19 4.30 0.06
-1 0 19 0.30 -0.12
0 0 19 0.63 -0.08
-4 3 20 -0.63 0.71
-3 3 20 -0.56 -2.73
-5 2 20 1.21 -1.11
-4 2 20 0.30 0.00
-3 2 20 -0.98 0.76
-5 1 20 -1.68 -0.38
-4 1 20 0.63 -1.40
-3 1 20 -2.06 0.79
-5 0 20 0.32 0.00
-4 0 20 -1.34 -0.14
-3 0 20 1.88 -0.26
14 0 0 -5.43 0.11
14 1 0 -1.21 0.10
14 5 0 -0.71 0.49
14 6 0 2.15 -0.36
13 14 0 -2.02 -1.83
12 18 0 0.28 0.02
11 22 0 -1.32 -0.03
7 30 0 0.14 1.25
6 31 0 -1.18 2.30
4 32 0 2.65 -2.19
5 32 0 -1.64 0.13
3 33 0 1.15 3.38
4 33 0 0.49 -0.51
0 34 0 0.54 1.73
1 34 0 -0.86 1.57
2 34 0 -1.57 -2.07
14 0 1 0.74 -0.28
14 1 1 -0.84 -0.49
14 2 1 -0.70 -0.55
14 3 1 1.03 -0.62
-14 8 1 0.44 1.16
13 13 1 0.43 0.55
-13 15 1 -1.21 2.08
12 17 1 0.52 -0.90
-12 19 1 -0.06 -1.27
11 21 1 -0.25 1.52
-11 22 1 0.76 0.62
10 24 1 1.72 2.12
-10 25 1 -0.03 0.70
9 26 1 5.26 0.30
-9 27 1 1.99 -1.94
8 28 1 0.46 -3.04
-7 30 1 -1.46 -2.15
-6 31 1 1.10 0.14
6 31 1 0.96 -0.05
-5 32 1 -0.75 -1.91
-4 32 1 -1.41 -4.65
4 32 1 -0.77 -2.20
5 32 1 -0.40 0.94
-4 33 1 -1.72 -0.35
-3 33 1 1.36 -1.56
3 33 1 0.04 1.08
-2 34 1 -1.42 -1.96
-1 34 1 -0.01 0.06
1 34 1 0.99 -0.65
2 34 1 0.78 0.43
-14 9 2 0.61 -0.71
13 11 2 -0.40 0.94
12 16 2 -0.41 -1.36
-12 19 2 -0.30 0.18
11 19 2 -0.22 -0.05
11 20 2 -1.44 2.59
10 23 2 5.20 -1.22
-10 25 2 -1.51 -2.81
-9 27 2 -2.41 -0.18
-7 30 2 2.96 0.50
-6 31 2 1.14 -3.17
5 31 2 2.16 1.23
-5 32 2 -1.00 -0.06
4 32 2 0.27 0.42
-4 33 2 1.05 -0.98
-3 33 2 -2.07 -1.81
3 33 2 -1.07 -0.75
-2 34 2 -0.13 -2.19
0 34 2 -0.04 1.46
1 34 2 -0.72 1.55
13 0 3 1.54 -0.19
13 1 3 0.24 1.31
13 2 3 -1.92 1.31
13 3 3 -0.04 -1.37
13 8 3 -0.21 -2.18
-14 9 3 0.59 -0.32
13 9 3 0.47 0.70
-14 10 3 -1.34 -1.34
12 15 3 -1.20 0.41
-13 16 3 -1.05 -0.48
11 18 3 -0.17 0.79
-12 19 3 -0.31 -3.81
11 19 3 0.29 -0.88
-12 20 3 0.84 -1.64
-11 22 3 0.59 0.24
10 22 3 0.31 -1.34
-11 23 3 1.68 0.61
-10 25 3 -1.13 -0.48
9 25 3 -1.19 0.52
8 27 3 1.08 0.58
-8 29 3 0.92 -0.66
6 30 3 -2.22 1.01
5 31 3 -0.04 -2.75
-5 32 3 0.36 -0.91
3 32 3 0.47 0.00
4 32 3 1.19 -0.37
-4 33 3 -1.65 -0.71
2 33 3 1.38 -2.74
3 33 3 0.61 -1.57
-1 34 3 0.71 0.36
0 34 3 -2.07 -0.54
13 0 4 4.56 -0.07
13 1 4 -1.24 0.14
13 2 4 -4.48 0.27
13 3 4 0.48 -0.37
13 4 4 2.56 -1.13
13 5 4 -0.46 0.48
13 6 4 -1.12 0.93
-14 10 4 0.75 0.51
-14 11 4 -0.37 -0.57
-13 16 4 0.48 -0.47
11 17 4 -0.49 0.90
11 18 4 0.72 -2.40
-12 20 4 -1.70 0.63
10 20 4 0.57 -1.55
10 21 4 -0.49 -0.32
-11 22 4 -0.25 0.74
-11 23 4 -0.52 1.90
9 24 4 3.13 -0.31
-10 25 4 -1.61 -2.64
8 26 4 0.56 -0.45
-9 27 4 -3.70 0.26
7 28 4 -0.49 -0.66
-7 30 4 1.35 0.79
-6 31 4 -2.66 0.30
4 31 4 0.97 -0.95
-5 32 4 1.98 0.57
3 32 4 -1.07 2.90
-3 33 4 0.89 0.33
2 33 4 0.85 -0.07
-14 9 5 1.15 -0.91
-14 10 5 -0.85 0.90
-14 11 5 0.25 0.17
12 11 5 -2.35 -0.25
-13 16 5 0.35 0.00
11 16 5 -3.18 -1.55
10 19 5 -2.50 1.73
-12 20 5 0.89 -3.88
10 20 5 0.57 0.77
-11 22 5 -0.87 -0.89
9 22 5 -0.98 0.05
-11 23 5 3.03 -1.22
9 23 5 -1.66 -1.58
-10 25 5 -0.23 -0.88
8 25 5 -0.86 0.60
-9 27 5 -1.21 -0.41
7 27 5 2.74 1.80
-5 28 5 -2.41 4.42
-7 30 5 -3.23 0.47
5 30 5 0.72 2.37
-6 31 5 0.71 1.70
4 31 5 1.27 -0.36
3 32 5 -0.68 0.59
-3 33 5 -0.03 2.18
-2 33 5 1.83 0.59
1 33 5 -0.30 0.26
12 0 6 0.81 0.08
12 1 6 -2.16 0.02
12 8 6 -0.96 -1.14
-14 9 6 0.64 -0.81
-14 10 6 0.00 -0.04
-14 11 6 -0.35 1.03
-13 16 6 1.46 0.08
10 18 6 -1.24 2.45
9 19 6 -0.40 -2.99
9 21 6 2.26 0.63
-11 22 6 0.18 0.21
9 22 6 -0.43 -0.79
-10 24 6 5.70 -2.59
8 24 6 1.47 0.21
-10 25 6 0.48 0.15
7 26 6 -0.66 -0.92
6 28 6 -1.25 0.32
5 29 6 -1.22 -1.44
4 30 6 -1.51 -2.65
3 31 6 -0.40 -1.06
-4 32 6 0.36 3.02
2 32 6 0.39 -1.09
12 0 7 -1.42 0.23
12 1 7 -0.34 0.23
12 2 7 1.69 1.07
12 3 7 -0.08 0.10
-14 8 7 -1.54 -0.63
-14 9 7 1.17 -2.25
-14 10 7 0.86 0.80
11 12 7 0.34 0.06
-13 16 7 0.93 -0.65
-1 17 7 11.57 -17.77
10 17 7 0.70 1.85
-12 19 7 1.44 0.01
9 20 7 -1.15 -3.04
-11 22 7 -0.58 1.42
8 22 7 0.86 -1.23
-10 23 7 -0.61 -0.24
8 23 7 -2.07 1.49
-10 24 7 -0.54 -3.67
7 25 7 -1.00 1.08
-9 26 7 0.33 -2.83
6 27 7 -0.61 -0.51
-8 28 7 1.04 1.38
-7 29 7 3.25 0.66
3 30 7 0.01 2.17
-5 31 7 1.40 1.86
2 31 7 3.30 0.27
-3 32 7 -2.72 -2.69
-2 32 7 -0.69 -0.13
0 32 7 -1.56 1.15
-14 7 8 -1.67 -1.84
-14 8 8 2.15 -0.48
-14 9 8 0.13 1.02
11 9 8 0.95 1.37
-13 15 8 -0.39 0.79
10 15 8 -0.43 0.61
9 18 8 0.09 0.02
-12 19 8 1.53 -1.16
8 20 8 0.51 -0.81
-11 21 8 1.78 -0.03
8 21 8 0.28 -0.43
-10 23 8 -3.07 1.38
7 23 8 -0.20 0.84
-10 24 8 3.33 -2.41
7 24 8 3.11 0.69
-9 25 8 -2.01 -1.00
-9 26 8 0.86 -3.77
-8 27 8 -0.72 0.03
5 27 8 0.55 2.26
4 28 8 -1.12 1.37
-4 31 8 -0.14 -1.60
1 31 8 0.02 -0.91
11 0 9 1.85 0.09
11 1 9 -0.63 -0.91
11 2 9 -2.76 0.56
11 3 9 0.22 0.50
-14 8 9 0.59 0.43
10 12 9 -0.71 -0.64
-13 14 9 0.05 1.38
-12 18 9 -1.08 -1.99
8 19 9 -0.83 -0.77
8 20 9 -0.21 1.08
-11 21 9 -0.39 1.58
7 21 9 0.81 0.19
7 22 9 -2.13 -0.13
-10 23 9 2.70 0.80
6 23 9 0.28 0.44
6 24 9 -2.30 1.67
-9 25 9 1.48 0.46
5 25 9 -1.75 1.32
-8 26 9 0.16 -1.70
5 26 9 0.28 -0.23
4 27 9 -1.76 1.07
-7 28 9 -0.29 0.40
-6 29 9 0.56 1.05
-4 30 9 1.50 -0.34
1 30 9 -1.54 -3.14
-14 6 10 -0.47 -0.02
-14 7 10 -1.28 -0.97
10 8 10 -1.87 -0.11
-13 13 10 0.31 -1.45
-2 14 10 -0.09 10.18
9 14 10 0.72 -1.28
-12 15 10 -1.09 0.06
-2 15 10 -3.02 -1.07
-12 17 10 -0.46 0.11
8 18 10 -0.29 0.08
-11 20 10 -1.28 2.13
7 20 10 -0.45 1.07
6 21 10 -1.18 0.16
6 22 10 0.67 1.21
6 23 10 -0.20 -0.53
5 24 10 -0.15 2.32
-8 26 10 1.23 -0.80
4 26 10 1.88 -0.65
-7 27 10 -0.11 0.11
3 27 10 -1.41 0.86
-6 28 10 -0.76 -1.43
-5 29 10 1.29 -0.55
1 29 10 0.03 2.37
-2 30 10 0.71 1.49
-14 0 11 0.41 -0.23
-5 0 11 2.97 0.68
-14 1 11 1.91 0.44
-14 2 11 -0.48 -0.07
-14 3 11 -0.30 -0.43
-14 4 11 0.76 -0.84
9 10 11 0.47 -1.65
-13 11 11 0.17 1.58
-13 12 11 0.13 -2.62
-12 14 11 0.14 0.17
-12 15 11 -0.19 -1.18
8 15 11 -2.49 0.02
-12 16 11 -1.24 -0.50
7 18 11 -1.38 2.26
-11 19 11 0.36 0.58
6 20 11 0.72 0.47
6 21 11 0.71 1.57
5 22 11 0.62 0.96
5 23 11 0.65 0.57
-8 25 11 2.26 -0.82
-7 26 11 -0.96 -2.32
3 26 11 0.80 0.72
-6 27 11 -1.39 -0.11
2 27 11 -0.22 -0.21
-5 28 11 -0.08 -0.74
1 28 11 0.14 1.92
9 0 12 -2.44 0.03
9 1 12 1.17 -0.54
9 2 12 1.98 -0.17
9 3 12 -0.23 0.31
9 4 12 -1.58 0.76
9 5 12 0.23 -0.56
-13 10 12 -1.12 -3.72
8 12 12 -1.27 -1.08
-12 13 12 0.99 -3.60
-12 14 12 -1.32 1.25
-12 15 12 -1.43 3.86
7 16 12 2.36 0.80
-11 17 12 -1.55 1.03
-11 18 12 0.28 0.72
6 18 12 -0.03 -0.63
6 19 12 0.12 -1.84
5 21 12 0.50 -0.10
4 23 12 -0.68 -0.44
-8 24 12 0.00 0.06
-7 25 12 -1.49 0.26
-6 26 12 0.31 2.01
-5 27 12 -0.64 2.89
-1 27 12 0.38 0.74
0 27 12 -0.69 0.44
8 0 13 1.09 -0.07
8 1 13 1.16 0.59
8 2 13 -0.41 -0.36
8 3 13 -0.99 -0.75
8 4 13 0.69 -0.24
8 5 13 0.82 1.14
8 6 13 -0.84 -0.08
-13 7 13 -0.68 -0.19
8 7 13 -0.75 -0.28
-12 12 13 1.53 0.38
-12 13 13 1.84 1.61
7 13 13 -0.38 0.33
-11 15 13 1.55 1.24
-11 16 13 -1.13 2.34
6 16 13 -0.67 0.50
-10 19 13 0.08 -0.53
5 19 13 0.45 0.72
-9 21 13 0.28 2.84
4 21 13 0.64 -0.94
-7 24 13 1.65 -0.09
2 24 13 0.47 -0.53
-6 25 13 1.16 -0.30
1 25 13 -1.56 3.33
-4 26 13 0.39 -2.40
-2 26 13 -2.19 1.34
-1 26 13 -0.26 0.16
-13 0 14 0.50 -0.04
7 0 14 -1.31 -0.15
-13 1 14 0.76 -0.16
7 1 14 -0.80 -0.16
-13 2 14 -0.28 -0.02
7 2 14 0.35 -0.29
7 3 14 0.75 -0.66
7 7 14 0.87 -0.85
7 8 14 -1.23 0.09
-12 10 14 -0.01 -2.22
-11 13 14 -0.05 -2.28
6 13 14 -1.31 -1.94
-11 14 14 0.88 0.03
5 16 14 0.12 2.14
-10 17 14 -0.75 -0.19
4 19 14 -0.37 0.56
-8 21 14 -1.51 -0.91
-7 22 14 0.60 -2.73
2 22 14 -0.98 1.52
1 23 14 0.28 0.80
-5 24 14 -0.98 0.64
-1 24 14 0.55 -0.82
0 24 14 -0.11 1.85
6 0 15 -0.67 0.14
6 1 15 0.38 0.72
-12 7 15 -0.43 -0.82
6 8 15 0.31 0.53
6 9 15 0.13 0.03
-11 11 15 0.36 -1.23
-11 12 15 0.85 0.80
5 13 15 -0.57 1.76
-10 15 15 0.14 0.52
4 16 15 -0.03 0.56
3 18 15 -0.06 0.51
2 20 15 0.36 1.55
-7 21 15 0.93 0.70
1 21 15 0.07 3.04
-6 22 15 -0.36 1.60
-2 22 15 1.20 -0.10
-1 22 15 0.63 -0.60
0 22 15 -0.73 1.13
-4 23 15 0.50 0.69
-3 23 15 0.29 1.22
-2 23 15 1.07 -1.31
5 0 16 -1.39 -0.23
5 1 16 0.75 0.30
5 7 16 -0.54 -0.86
-11 8 16 0.26 0.17
5 8 16 -0.24 1.11
-11 9 16 -0.03 -1.33
-10 12 16 0.90 0.70
4 12 16 0.53 -0.27
-10 13 16 0.44 -0.57
-9 15 16 0.63 1.06
3 15 16 -0.12 0.02
-8 17 16 1.08 2.28
2 17 16 -1.36 -0.28
-7 19 16 0.93 -2.11
-1 19 16 0.47 0.98
0 19 16 -0.17 -0.31
-6 20 16 0.06 -0.69
-2 20 16 -0.12 1.31
-1 20 16 0.37 0.65
-4 21 16 1.38 -1.09
-3 21 16 0.00 -0.08
-2 21 16 -1.46 -0.05
-11 0 17 -1.62 0.00
4 0 17 -0.70 0.12
-11 1 17 2.34 0.04
4 1 17 -0.17 0.56
-11 2 17 0.96 0.26
4 2 17 0.02 -0.19
4 3 17 0.60 0.03
4 4 17 0.58 1.25
4 5 17 -1.02 0.71
4 6 17 0.92 -0.50
4 7 17 0.67 0.13
-10 8 17 -0.91 0.97
-10 9 17 -1.26 0.47
3 11 17 2.32 0.74
-9 12 17 -1.73 -1.42
-8 15 17 0.28 -1.18
1 15 17 -1.02 0.53
-7 16 17 0.26 -1.89
-2 16 17 -2.34 -0.25
-1 16 17 0.86 0.20
0 16 17 -0.09 0.41
-2 17 17 0.50 -1.44
-1 17 17 0.41 1.60
0 17 17 -0.28 -0.93
-5 18 17 -0.93 -0.97
-4 18 17 0.05 1.02
-3 18 17 1.61 -0.88
-2 18 17 1.32 -0.12
-1 18 17 0.06 0.03
-10 0 18 0.34 -0.04
3 0 18 0.43 -0.14
-10 1 18 -1.36 -0.83
3 1 18 0.04 0.19
-10 2 18 -0.13 -0.96
3 2 18 -0.08 -0.89
3 3 18 0.75 -0.56
-9 7 18 0.74 1.54
-9 8 18 2.14 -0.14
2 8 18 -0.01 -0.76
2 9 18 -0.59 -0.07
-8 11 18 1.39 -0.47
1 11 18 -0.46 1.10
0 12 18 -0.81 0.26
-7 13 18 0.98 0.48
-3 13 18 0.23 -0.72
-2 13 18 2.23 0.11
-1 13 18 -1.84 0.04
0 13 18 0.15 -0.98
-6 14 18 -2.05 -1.75
-5 14 18 1.63 -0.32
-4 14 18 -2.36 0.16
-3 14 18 0.86 0.92
-2 14 18 1.23 0.80
-1 14 18 -0.22 -1.03
-5 15 18 0.36 1.02
-4 15 18 -0.19 -0.94
-3 15 18 -0.67 1.51
-2 15 18 -1.34 -0.93
1 0 19 0.81 0.04
1 1 19 -0.88 -0.18
1 2 19 0.08 0.19
1 3 19 -0.26 -0.25
1 4 19 -0.14 -1.20
-8 5 19 -0.08 0.21
-8 6 19 0.74 -1.07
-7 8 19 -0.81 -1.78
0 8 19 0.31 1.01
-7 9 19 0.48 -0.46
-1 9 19 -0.03 0.05
-6 10 19 0.40 0.10
-5 10 19 -1.25 -0.23
-4 10 19 -0.19 0.93
-3 10 19 1.42 -1.36
-2 10 19 -0.02 1.83
-1 10 19 0.46 1.24
-5 11 19 0.05 1.85
-4 11 19 -0.56 -1.34
-3 11 19 -1.43 -0.51
-2 11 19 -1.08 0.37
-4 12 19 0.03 0.00
-3 12 19 -0.69 0.94
-6 0 20 1.88 -0.10
-2 0 20 -0.18 -0.07
-6 1 20 0.65 -0.85
-2 1 20 1.20 -1.09
-6 2 20 -2.42 -0.32
-2 2 20 -0.29 1.28
-6 3 20 -0.42 0.08
-5 3 20 -0.28 0.20
-2 3 20 -1.64 0.71
-5 4 20 -0.94 2.14
-4 4 20 0.05 -1.05
-3 4 20 0.69 -0.68
-2 4 20 -0.69 -1.43
-5 5 20 -0.46 -0.70
-4 5 20 -0.33 0.46
-3 5 20 0.27 1.88
-4 6 20 -0.14 0.80
0 0 0 0.00 0.00
# SQUEEZE RESULTS (Version = 81119)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.564 0.240 0.755 554 145 ' '
2 0.564 0.740 0.245 554 145 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details
)
TITL exp_2740 P 1 21 1 R = 0.24
CELL 11.9268 27.7816 16.3663 90.00 105.27 90.00
SPGR P21
# Solvent Accessible Volume = 1110
# Electrons Found in S.A.V. = 291
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.395 0.264 0.418 ! 19.00 eA-3
C102 0.839 0.775 0.491 ! 18.18 eA-3
C103 0.265 0.710 0.138 ! 16.07 eA-3
C104 0.761 0.240 0.062 ! 13.33 eA-3
C105 0.531 0.677 0.974 ! 10.68 eA-3
C106 0.951 0.920 0.575 ! 8.74 eA-3
C107 0.308 0.259 0.834 ! 7.54 eA-3
C108 0.513 0.562 0.968 ! 5.55 eA-3
C109 0.753 0.759 0.099 ! 5.38 eA-3
C110 0.731 0.807 0.608 ! 4.65 eA-3
C111 0.237 0.316 0.463 ! 4.42 eA-3
C112 0.074 0.727 0.018 ! 3.82 eA-3
C113 0.374 0.224 0.914 ! 3.37 eA-3
C114 0.549 0.716 0.056 ! 3.28 eA-3
C115 0.192 0.680 0.067 ! 3.17 eA-3
C116 0.808 0.179 0.942 ! 3.16 eA-3
C117 0.170 0.695 0.969 ! 2.54 eA-3
C118 0.367 0.662 0.949 ! 2.46 eA-3
C119 0.715 0.180 0.120 ! 2.07 eA-3
Q120 0.421 0.703 0.892 ! 1.80 eA-3
C121 0.358 0.301 0.330 ! 1.63 eA-3
C122 0.674 0.736 0.553 ! 1.44 eA-3
C123 0.315 0.320 0.336 ! 1.41 eA-3
Q124 0.658 0.179 0.861 ! 1.27 eA-3
Q125 0.608 0.720 0.599 ! 1.25 eA-3
C126 0.545 0.193 0.017 ! 1.22 eA-3
Q127 0.310 0.676 0.186 ! 1.21 eA-3
C128 0.818 0.736 0.331 ! 1.16 eA-3
Q129 0.620 0.500 0.966 ! 1.15 eA-3
Q130 0.406 0.334 0.361 ! 1.10 eA-3
Q131 0.295 0.624 0.968 ! 1.07 eA-3
Q132 0.423 0.234 0.460 ! 1.05 eA-3
C133 0.285 0.220 0.818 ! 1.04 eA-3
C134 0.298 0.272 0.433 ! 1.04 eA-3
Q135 0.820 0.198 0.851 ! 1.03 eA-3
Q136 0.456 0.076 0.078 ! 1.02 eA-3
Q137 0.719 0.163 0.874 ! 1.02 eA-3
C138 0.722 0.763 0.519 ! 1.01 eA-3
Q139 0.824 0.727 0.523 ! 0.99 eA-3
Q140 0.970 0.929 0.635 ! 0.97 eA-3
Q141 0.752 0.278 0.069 ! 0.95 eA-3
C142 0.300 0.668 0.007 ! 0.95 eA-3
Q143 0.955 0.214 0.895 ! 0.93 eA-3
Q144 0.157 0.416 0.465 ! 0.92 eA-3
Q145 0.795 0.845 0.495 ! 0.89 eA-3
Q146 0.343 0.335 0.402 ! 0.89 eA-3
C147 0.658 0.774 0.106 ! 0.88 eA-3
Q148 0.175 0.250 0.107 ! 0.87 eA-3
Q149 0.481 0.031 0.124 ! 0.86 eA-3
Q150 0.032 0.199 0.791 ! 0.86 eA-3
Q151 0.016 0.504 0.519 ! 0.85 eA-3
Q152 0.703 0.134 0.970 ! 0.85 eA-3
Q153 0.905 0.736 0.512 ! 0.84 eA-3
Q154 0.784 0.225 0.763 ! 0.84 eA-3
C155 0.815 0.206 0.090 ! 0.83 eA-3
Q156 0.687 0.766 0.758 ! 0.83 eA-3
Q157 0.405 0.293 0.854 ! 0.83 eA-3
Q158 0.153 0.318 0.561 ! 0.82 eA-3
C159 0.702 0.218 0.973 ! 0.82 eA-3
Q160 0.078 0.758 0.076 ! 0.82 eA-3
Q161 0.823 0.229 0.846 ! 0.81 eA-3
Q162 0.982 0.861 0.544 ! 0.80 eA-3
Q163 0.091 0.394 0.362 ! 0.80 eA-3
C164 0.062 0.299 0.438 ! 0.80 eA-3
Q165 0.465 0.687 0.082 ! 0.78 eA-3
C166 0.827 0.226 0.903 ! 0.78 eA-3
Q167 0.330 0.805 0.921 ! 0.77 eA-3
Q168 0.733 0.847 0.605 ! 0.77 eA-3
C169 0.236 0.740 0.031 ! 0.77 eA-3
Q170 0.111 0.726 0.119 ! 0.77 eA-3
Q171 0.764 0.708 0.065 ! 0.76 eA-3
Q172 0.636 0.766 0.987 ! 0.76 eA-3
Q173 0.985 0.493 0.394 ! 0.75 eA-3
Q174 0.015 0.213 0.640 ! 0.75 eA-3
Q175 0.325 0.286 0.938 ! 0.75 eA-3
Q176 0.119 0.226 0.772 ! 0.75 eA-3
Q177 0.950 0.274 0.968 ! 0.74 eA-3
Q178 0.215 0.317 0.298 ! 0.73 eA-3
C179 0.675 0.753 0.035 ! 0.73 eA-3
Q180 0.105 0.372 0.451 ! 0.73 eA-3
Q181 0.265 0.286 0.661 ! 0.73 eA-3
Q182 0.365 0.407 0.166 ! 0.72 eA-3
Q183 0.286 0.189 0.962 ! 0.72 eA-3
Q184 0.393 0.804 0.118 ! 0.72 eA-3
Q185 0.077 0.274 0.325 ! 0.70 eA-3
Q186 0.890 0.147 0.024 ! 0.70 eA-3
Q187 0.725 0.246 0.126 ! 0.70 eA-3
Q188 0.688 0.880 0.050 ! 0.70 eA-3
Q189 0.448 0.969 0.059 ! 0.69 eA-3
C190 0.785 0.805 0.473 ! 0.69 eA-3
Q191 0.748 0.720 0.984 ! 0.69 eA-3
Q192 0.764 0.727 0.186 ! 0.69 eA-3
Q193 0.446 0.761 0.358 ! 0.69 eA-3
Q194 0.907 0.836 0.512 ! 0.69 eA-3
Q195 0.674 0.734 0.953 ! 0.69 eA-3
Q196 0.912 0.005 0.455 ! 0.68 eA-3
Q197 0.776 0.772 0.354 ! 0.68 eA-3
Q198 0.264 0.275 0.591 ! 0.68 eA-3
Q199 0.262 0.747 0.565 ! 0.68 eA-3
)
;
_shelx_fab_checksum 73459
_platon_squeeze_void_probe_radius 1.20
_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 1.484
_oxdiff_exptl_absorpt_empirical_full_min 0.822
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
F1 F 0.2560(3) 0.46893(17) 0.4488(2) 0.0311(9) Uani 1 1 d . . . . .
F2 F 0.3834(3) 0.40685(15) 0.4740(2) 0.0305(9) Uani 1 1 d . . . . .
N1 N 0.4437(4) 0.4812(2) 0.5487(3) 0.0244(12) Uani 1 1 d . . . . .
N2 N 0.2505(5) 0.4217(2) 0.6053(4) 0.0281(13) Uani 1 1 d . . . . .
H2 H 0.216182 0.428958 0.552315 0.034 Uiso 1 1 calc R . . . .
N3 N 0.0085(4) 0.3711(2) 0.5684(4) 0.0269(12) Uani 1 1 d . . . . .
N4 N -0.1973(5) 0.3625(2) 0.3924(3) 0.0260(13) Uani 1 1 d . . . . .
H4 H -0.122259 0.360480 0.396812 0.031 Uiso 1 1 calc R . . . .
N5 N -0.0560(4) 0.3783(2) 0.2620(3) 0.0230(12) Uani 1 1 d . . . . .
N6 N 0.1993(4) 0.4158(2) 0.2903(3) 0.0216(12) Uani 1 1 d . . . . .
H6 H 0.177198 0.426533 0.334203 0.026 Uiso 1 1 calc R . . . .
N7 N 0.4239(4) 0.4743(2) 0.3944(3) 0.0252(12) Uani 1 1 d . . . . .
C1 C 0.5777(5) 0.5235(3) 0.4837(5) 0.0276(15) Uani 1 1 d . . . . .
C2 C 0.5214(6) 0.5041(3) 0.4051(5) 0.0272(15) Uani 1 1 d . . . . .
C3 C 0.5490(5) 0.5085(3) 0.3284(4) 0.0244(14) Uani 1 1 d . . . . .
H3 H 0.610776 0.527032 0.318205 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4700(5) 0.4807(3) 0.2686(4) 0.0254(14) Uani 1 1 d . . . . .
H4A H 0.468005 0.476579 0.210616 0.030 Uiso 1 1 calc R . . . .
C5 C 0.3938(5) 0.4600(3) 0.3116(4) 0.0215(13) Uani 1 1 d . . . . .
C6 C 0.3029(5) 0.4264(3) 0.2715(4) 0.0238(14) Uani 1 1 d . . . . .
C7 C 0.3079(5) 0.4011(3) 0.1999(4) 0.0263(15) Uani 1 1 d . . . . .
H7 H 0.370214 0.401156 0.173831 0.032 Uiso 1 1 calc R . . . .
C8 C 0.2040(6) 0.3752(3) 0.1730(4) 0.0274(16) Uani 1 1 d . . . . .
H8 H 0.183548 0.354461 0.125296 0.033 Uiso 1 1 calc R . . . .
C9 C 0.1361(5) 0.3851(3) 0.2279(4) 0.0255(15) Uani 1 1 d . . . . .
C10 C 0.0158(5) 0.3723(3) 0.2118(4) 0.0252(14) Uani 1 1 d . . . . .
C11 C -0.0487(5) 0.3569(3) 0.1275(4) 0.0237(14) Uani 1 1 d . . . . .
H11 H -0.016552 0.349066 0.081906 0.028 Uiso 1 1 calc R . . . .
C12 C -0.1638(5) 0.3559(3) 0.1259(4) 0.0261(16) Uani 1 1 d . . . . .
H12 H -0.227652 0.348063 0.079301 0.031 Uiso 1 1 calc R . . . .
C13 C -0.1671(6) 0.3692(3) 0.2106(4) 0.0263(14) Uani 1 1 d . . . . .
C14 C -0.2689(5) 0.3706(3) 0.2344(4) 0.0249(14) Uani 1 1 d . . . . .
C15 C -0.2840(6) 0.3720(3) 0.3172(4) 0.0285(15) Uani 1 1 d . . . . .
C16 C -0.3893(5) 0.3748(3) 0.3400(4) 0.0246(14) Uani 1 1 d . . . . .
H16 H -0.463071 0.381902 0.302690 0.030 Uiso 1 1 calc R . . . .
C17 C -0.3679(6) 0.3654(3) 0.4255(4) 0.0262(15) Uani 1 1 d . . . . .
H17 H -0.424464 0.364832 0.456903 0.031 Uiso 1 1 calc R . . . .
C18 C -0.2491(6) 0.3569(3) 0.4581(4) 0.0240(14) Uani 1 1 d . . . . .
C19 C -0.1929(6) 0.3403(2) 0.5424(4) 0.0257(14) Uani 1 1 d . . . . .
C20 C -0.0811(6) 0.3426(2) 0.5865(4) 0.0242(14) Uani 1 1 d . . . . .
C21 C -0.0356(7) 0.3178(3) 0.6662(5) 0.0355(17) Uani 1 1 d . . . . .
H21 H -0.077360 0.296701 0.693066 0.043 Uiso 1 1 calc R . . . .
C22 C 0.0762(6) 0.3302(3) 0.6949(5) 0.0362(18) Uani 1 1 d . . . . .
H22 H 0.129814 0.319051 0.745122 0.043 Uiso 1 1 calc R . . . .
C23 C 0.0990(6) 0.3639(3) 0.6341(5) 0.0312(16) Uani 1 1 d . . . . .
C24 C 0.2100(6) 0.3892(3) 0.6542(5) 0.0341(17) Uani 1 1 d . . . . .
C25 C 0.2891(7) 0.3883(4) 0.7331(5) 0.057(3) Uani 1 1 d . . . . .
H25 H 0.282817 0.369093 0.779710 0.068 Uiso 1 1 calc R . . . .
C26 C 0.3784(8) 0.4198(4) 0.7329(5) 0.057(3) Uani 1 1 d . . . . .
H26 H 0.444465 0.425963 0.778860 0.069 Uiso 1 1 calc R . . . .
C27 C 0.3540(6) 0.4410(3) 0.6529(4) 0.0322(17) Uani 1 1 d . . . . .
C28 C 0.4302(5) 0.4747(3) 0.6278(4) 0.0303(16) Uani 1 1 d . . . . .
C29 C 0.5150(6) 0.5032(3) 0.6848(5) 0.0357(18) Uani 1 1 d . . . . .
H29 H 0.524055 0.505880 0.744057 0.043 Uiso 1 1 calc R . . . .
C30 C 0.5807(6) 0.5257(3) 0.6407(5) 0.0310(16) Uani 1 1 d . . . . .
H30 H 0.644732 0.546470 0.662980 0.037 Uiso 1 1 calc R . . . .
C31 C 0.5354(6) 0.5124(3) 0.5543(4) 0.0281(15) Uani 1 1 d . . . . .
C32 C 0.6825(6) 0.5546(3) 0.4923(4) 0.0275(15) Uani 1 1 d . . . . .
C33 C 0.6736(6) 0.6046(3) 0.4992(4) 0.0263(15) Uani 1 1 d . . . . .
C34 C 0.7717(5) 0.6331(3) 0.5027(4) 0.0244(14) Uani 1 1 d . . . . .
H34 H 0.766837 0.667002 0.507999 0.029 Uiso 1 1 calc R . . . .
C35 C 0.8771(6) 0.6120(3) 0.4983(4) 0.0318(17) Uani 1 1 d . . . . .
C36 C 0.8827(6) 0.5634(3) 0.4907(4) 0.0295(16) Uani 1 1 d . . . . .
H36 H 0.953718 0.549437 0.486601 0.035 Uiso 1 1 calc R . . . .
C37 C 0.8024(6) 0.4804(3) 0.4823(5) 0.0324(16) Uani 1 1 d . . . . .
H37A H 0.771302 0.470224 0.423347 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.759321 0.464239 0.517934 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.884744 0.471644 0.501650 0.049 Uiso 1 1 calc GR . . . .
C38 C 0.5602(6) 0.6288(3) 0.4989(4) 0.0252(15) Uani 1 1 d . . . . .
H38A H 0.572530 0.663607 0.506153 0.038 Uiso 1 1 calc GR . . . .
H38B H 0.531443 0.616129 0.545507 0.038 Uiso 1 1 calc GR . . . .
H38C H 0.502903 0.622473 0.444934 0.038 Uiso 1 1 calc GR . . . .
C39 C 0.9773(6) 0.6444(3) 0.4959(5) 0.0301(16) Uani 1 1 d . . . . .
H39A H 1.050600 0.627627 0.520955 0.045 Uiso 1 1 calc GR . . . .
H39B H 0.973414 0.673742 0.528259 0.045 Uiso 1 1 calc GR . . . .
H39C H 0.973074 0.652834 0.437080 0.045 Uiso 1 1 calc GR . . . .
C40 C -0.3787(6) 0.3702(3) 0.1657(5) 0.0310(16) Uani 1 1 d . . . . .
C41 C -0.4514(6) 0.3297(3) 0.1474(5) 0.0333(18) Uani 1 1 d . . . . .
C42 C -0.5544(6) 0.3313(4) 0.0812(5) 0.044(2) Uani 1 1 d . . . . .
H42 H -0.603475 0.303861 0.070067 0.052 Uiso 1 1 calc R . . . .
C43 C -0.5861(6) 0.3730(4) 0.0308(4) 0.047(2) Uani 1 1 d . . . . .
C44 C -0.5140(6) 0.4126(4) 0.0491(5) 0.050(3) Uani 1 1 d . . . . .
H44 H -0.534656 0.440915 0.016020 0.060 Uiso 1 1 calc R . . . .
C45 C -0.4110(6) 0.4124(4) 0.1151(5) 0.0359(19) Uani 1 1 d . . . . .
C46 C -0.3365(7) 0.4559(3) 0.1291(5) 0.042(2) Uani 1 1 d . . . . .
H46A H -0.311506 0.463053 0.189872 0.063 Uiso 1 1 calc GR . . . .
H46B H -0.380686 0.483218 0.098975 0.063 Uiso 1 1 calc GR . . . .
H46C H -0.268183 0.450181 0.107875 0.063 Uiso 1 1 calc GR . . . .
C47 C -0.6972(7) 0.3743(6) -0.0375(5) 0.086(5) Uani 1 1 d . . . . .
H47A H -0.759498 0.386711 -0.014412 0.129 Uiso 1 1 calc GR . . . .
H47B H -0.716937 0.341748 -0.059539 0.129 Uiso 1 1 calc GR . . . .
H47C H -0.688196 0.395389 -0.083380 0.129 Uiso 1 1 calc GR . . . .
C48 C -0.4219(7) 0.2846(3) 0.1980(6) 0.049(2) Uani 1 1 d . . . . .
H48A H -0.339371 0.277197 0.206171 0.073 Uiso 1 1 calc GR . . . .
H48B H -0.469127 0.258012 0.167853 0.073 Uiso 1 1 calc GR . . . .
H48C H -0.437897 0.288984 0.253315 0.073 Uiso 1 1 calc GR . . . .
C49 C -0.2789(6) 0.3149(3) 0.5816(4) 0.0320(17) Uani 1 1 d . . . . .
C50 C -0.3344(7) 0.3396(3) 0.6327(5) 0.0372(19) Uani 1 1 d . . . . .
C51 C -0.4164(7) 0.3144(4) 0.6630(5) 0.045(2) Uani 1 1 d . . . . .
H51 H -0.457155 0.331353 0.696731 0.054 Uiso 1 1 calc R . . . .
C52 C -0.4416(8) 0.2665(4) 0.6467(5) 0.054(3) Uani 1 1 d . . . . .
C53 C -0.3833(8) 0.2426(4) 0.5942(6) 0.056(3) Uani 1 1 d . . . . .
H53 H -0.400711 0.209748 0.580745 0.067 Uiso 1 1 calc R . . . .
C54 C -0.3014(7) 0.2654(3) 0.5613(5) 0.0396(19) Uani 1 1 d . . . . .
C55 C -0.2441(8) 0.2385(3) 0.5051(6) 0.047(2) Uani 1 1 d . . . . .
H55A H -0.247850 0.257499 0.454027 0.071 Uiso 1 1 calc GR . . . .
H55B H -0.283871 0.207702 0.489243 0.071 Uiso 1 1 calc GR . . . .
H55C H -0.162579 0.232582 0.535039 0.071 Uiso 1 1 calc GR . . . .
C56 C -0.3127(7) 0.3918(3) 0.6532(5) 0.043(2) Uani 1 1 d . . . . .
H56A H -0.271363 0.395328 0.713103 0.064 Uiso 1 1 calc GR . . . .
H56B H -0.387140 0.408871 0.641805 0.064 Uiso 1 1 calc GR . . . .
H56C H -0.265567 0.405354 0.618011 0.064 Uiso 1 1 calc GR . . . .
C57 C -0.5300(10) 0.2394(5) 0.6817(7) 0.084(4) Uani 1 1 d . . . . .
H57A H -0.491410 0.226317 0.737629 0.126 Uiso 1 1 calc GR . . . .
H57B H -0.563449 0.213005 0.643265 0.126 Uiso 1 1 calc GR . . . .
H57C H -0.591918 0.261492 0.686655 0.126 Uiso 1 1 calc GR . . . .
C58 C 0.7897(6) 0.5335(3) 0.4886(5) 0.0267(15) Uani 1 1 d . . . . .
B1 B 0.3738(6) 0.4556(3) 0.4662(5) 0.0250(16) Uani 1 1 d . . . . .
F3 F 0.1899(3) 0.57051(16) 0.9251(3) 0.0319(9) Uani 1 1 d . . . . .
F4 F 0.3139(3) 0.50786(17) 0.9443(2) 0.0324(9) Uani 1 1 d . . . . .
N0AA N 0.1279(5) 0.4970(3) 0.8455(4) 0.0307(14) Uani 1 1 d . . . . .
N1AA N 0.3199(5) 0.5595(3) 0.7888(4) 0.0298(14) Uani 1 1 d . . . . .
H1AA H 0.356018 0.551225 0.840980 0.036 Uiso 1 1 calc R . . . .
N2AA N 0.5611(4) 0.6093(2) 0.8259(3) 0.0281(13) Uani 1 1 d . . . . .
N3AA N 0.7677(5) 0.6161(3) 1.0022(4) 0.0316(15) Uani 1 1 d . . . . .
H3AA H 0.693570 0.620918 0.998462 0.038 Uiso 1 1 calc R . . . .
N4AA N 0.6220(5) 0.5980(2) 1.1326(4) 0.0285(13) Uani 1 1 d . . . . .
N5AA N 0.3710(4) 0.5606(2) 1.1070(3) 0.0236(12) Uani 1 1 d . . . . .
H5AA H 0.393989 0.550670 1.063021 0.028 Uiso 1 1 calc R . . . .
N6AA N 0.1469(4) 0.5018(2) 1.0001(3) 0.0240(12) Uani 1 1 d . . . . .
C59 C -0.0054(6) 0.4529(3) 0.9082(5) 0.0315(16) Uani 1 1 d . . . . .
C60 C 0.0336(6) 0.4664(3) 0.8376(5) 0.0319(16) Uani 1 1 d . . . . .
C61 C -0.0107(7) 0.4552(3) 0.7509(5) 0.0390(19) Uani 1 1 d . . . . .
H61 H -0.073862 0.434104 0.727740 0.047 Uiso 1 1 calc R . . . .
C62 C 0.0528(6) 0.4798(3) 0.7060(5) 0.0363(18) Uani 1 1 d . . . . .
H62 H 0.040987 0.479709 0.646314 0.044 Uiso 1 1 calc R . . . .
C63 C 0.1400(6) 0.5056(3) 0.7664(5) 0.0324(16) Uani 1 1 d . . . . .
C64 C 0.2148(5) 0.5403(3) 0.7411(5) 0.0336(18) Uani 1 1 d . . . . .
C65 C 0.1893(6) 0.5631(3) 0.6635(4) 0.038(2) Uani 1 1 d . . . . .
H65 H 0.122781 0.557105 0.617809 0.046 Uiso 1 1 calc R . . . .
C66 C 0.2759(6) 0.5958(3) 0.6628(5) 0.0393(19) Uani 1 1 d . . . . .
H66 H 0.279276 0.616300 0.617048 0.047 Uiso 1 1 calc R . . . .
C67 C 0.3577(6) 0.5934(3) 0.7412(4) 0.0335(18) Uani 1 1 d . . . . .
C68 C 0.4675(6) 0.6177(3) 0.7600(4) 0.0297(16) Uani 1 1 d . . . . .
C69 C 0.4942(6) 0.6537(3) 0.7014(4) 0.0327(17) Uani 1 1 d . . . . .
H69 H 0.441485 0.666982 0.652758 0.039 Uiso 1 1 calc R . . . .
C70 C 0.6060(6) 0.6637(3) 0.7300(5) 0.0333(17) Uani 1 1 d . . . . .
H70 H 0.649596 0.684710 0.704282 0.040 Uiso 1 1 calc R . . . .
C71 C 0.6500(6) 0.6370(3) 0.8075(4) 0.0313(17) Uani 1 1 d . . . . .
C72 C 0.7651(5) 0.6389(3) 0.8526(4) 0.0267(15) Uani 1 1 d . . . . .
C73 C 0.8179(6) 0.6191(3) 0.9363(4) 0.0263(15) Uani 1 1 d . . . . .
C74 C 0.9347(6) 0.6068(3) 0.9673(4) 0.0265(15) Uani 1 1 d . . . . .
H74 H 0.990415 0.605065 0.935217 0.032 Uiso 1 1 calc R . . . .
C75 C 0.9552(6) 0.5975(3) 1.0524(4) 0.0280(15) Uani 1 1 d . . . . .
H75 H 1.027418 0.588119 1.089441 0.034 Uiso 1 1 calc R . . . .
C76 C 0.8508(5) 0.6043(3) 1.0752(4) 0.0248(14) Uani 1 1 d . . . . .
C77 C 0.8366(6) 0.6052(3) 1.1587(4) 0.0294(16) Uani 1 1 d . . . . .
C78 C 0.7349(6) 0.6081(3) 1.1820(4) 0.0287(16) Uani 1 1 d . . . . .
C79 C 0.7272(7) 0.6221(3) 1.2670(4) 0.0343(18) Uani 1 1 d . . . . .
H79 H 0.790704 0.630697 1.313293 0.041 Uiso 1 1 calc R . . . .
C80 C 0.6170(6) 0.6206(3) 1.2681(4) 0.0285(15) Uani 1 1 d . . . . .
H80 H 0.585959 0.628287 1.314306 0.034 Uiso 1 1 calc R . . . .
C81 C 0.5528(6) 0.6049(3) 1.1839(4) 0.0250(14) Uani 1 1 d . . . . .
C82 C 0.4331(6) 0.5911(2) 1.1699(4) 0.0234(14) Uani 1 1 d . . . . .
C83 C 0.3648(6) 0.5986(3) 1.2250(4) 0.0299(16) Uani 1 1 d . . . . .
H83 H 0.384716 0.618584 1.273799 0.036 Uiso 1 1 calc R . . . .
C84 C 0.2643(5) 0.5728(3) 1.1984(4) 0.0287(16) Uani 1 1 d . . . . .
H84 H 0.203033 0.571866 1.225441 0.034 Uiso 1 1 calc R . . . .
C85 C 0.2669(5) 0.5481(3) 1.1244(4) 0.0229(14) Uani 1 1 d . . . . .
C86 C 0.1778(5) 0.5152(3) 1.0816(4) 0.0256(15) Uani 1 1 d . . . . .
C87 C 0.1017(6) 0.4936(3) 1.1250(4) 0.0297(16) Uani 1 1 d . . . . .
H87 H 0.105104 0.497059 1.183308 0.036 Uiso 1 1 calc R . . . .
C88 C 0.0219(6) 0.4667(3) 1.0663(4) 0.0303(16) Uani 1 1 d . . . . .
H88 H -0.040209 0.448369 1.076703 0.036 Uiso 1 1 calc R . . . .
C89 C 0.0502(6) 0.4714(3) 0.9864(5) 0.0329(17) Uani 1 1 d . . . . .
C90 C 0.9483(5) 0.6029(3) 1.2305(4) 0.0311(16) Uani 1 1 d . . . . .
C91 C 1.0177(6) 0.6439(3) 1.2503(5) 0.0366(18) Uani 1 1 d . . . . .
C92 C 1.1199(6) 0.6401(3) 1.3182(5) 0.0333(17) Uani 1 1 d . . . . .
H92 H 1.168783 0.667475 1.333500 0.040 Uiso 1 1 calc R . . . .
C93 C 1.1500(5) 0.5977(3) 1.3625(4) 0.0312(17) Uani 1 1 d . . . . .
C94 C 1.0782(6) 0.5585(3) 1.3408(4) 0.0314(17) Uani 1 1 d . . . . .
H94 H 1.099014 0.529238 1.370969 0.038 Uiso 1 1 calc R . . . .
C95 C 0.8989(6) 0.5161(3) 1.2550(5) 0.041(2) Uani 1 1 d . . . . .
H95A H 0.942834 0.488123 1.282876 0.062 Uiso 1 1 calc GR . . . .
H95B H 0.875522 0.510911 1.193628 0.062 Uiso 1 1 calc GR . . . .
H95C H 0.829555 0.520435 1.275666 0.062 Uiso 1 1 calc GR . . . .
C96 C 0.9880(8) 0.6916(3) 1.2065(5) 0.048(2) Uani 1 1 d . . . . .
H96A H 0.935575 0.709371 1.232742 0.072 Uiso 1 1 calc GR . . . .
H96B H 0.949699 0.686227 1.146462 0.072 Uiso 1 1 calc GR . . . .
H96C H 1.059289 0.710239 1.211822 0.072 Uiso 1 1 calc GR . . . .
C97 C 1.2614(6) 0.5935(4) 1.4300(5) 0.042(2) Uani 1 1 d . . . . .
H97A H 1.321679 0.580354 1.405643 0.063 Uiso 1 1 calc GR . . . .
H97B H 1.250469 0.572084 1.474788 0.063 Uiso 1 1 calc GR . . . .
H97C H 1.285254 0.625436 1.453872 0.063 Uiso 1 1 calc GR . . . .
C98 C 0.9739(6) 0.5603(3) 1.2748(5) 0.0334(17) Uani 1 1 d . . . . .
C99 C 0.8486(5) 0.6633(3) 0.8137(4) 0.0260(15) Uani 1 1 d . . . . .
C100 C 0.8768(7) 0.7115(3) 0.8324(5) 0.0379(18) Uani 1 1 d . . . . .
C101 C 0.9516(7) 0.7348(3) 0.7937(5) 0.0406(19) Uani 1 1 d . . . . .
H101 H 0.965162 0.768259 0.803789 0.049 Uiso 1 1 calc R . . . .
C102 C 1.0067(6) 0.7118(3) 0.7418(5) 0.0350(17) Uani 1 1 d . . . . .
C103 C 0.9825(6) 0.6631(3) 0.7259(5) 0.0362(18) Uani 1 1 d . . . . .
H103 H 1.021397 0.646169 0.690969 0.043 Uiso 1 1 calc R . . . .
C104 C 0.8806(7) 0.5864(3) 0.7398(5) 0.0379(18) Uani 1 1 d . . . . .
H10A H 0.941954 0.567127 0.777099 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.879476 0.580315 0.680661 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.805212 0.577611 0.748957 0.057 Uiso 1 1 calc GR . . . .
C105 C 0.8208(11) 0.7383(4) 0.8922(7) 0.074(4) Uani 1 1 d . . . . .
H10D H 0.736239 0.738486 0.868765 0.111 Uiso 1 1 calc GR . . . .
H10E H 0.849621 0.771482 0.898953 0.111 Uiso 1 1 calc GR . . . .
H10F H 0.840348 0.722212 0.947413 0.111 Uiso 1 1 calc GR . . . .
C106 C 1.0936(7) 0.7366(4) 0.7043(5) 0.046(2) Uani 1 1 d . . . . .
H10G H 1.060253 0.766793 0.677514 0.069 Uiso 1 1 calc GR . . . .
H10H H 1.112897 0.715698 0.661753 0.069 Uiso 1 1 calc GR . . . .
H10I H 1.164207 0.743611 0.749160 0.069 Uiso 1 1 calc GR . . . .
C107 C -0.1119(6) 0.4233(3) 0.8997(4) 0.0296(16) Uani 1 1 d . . . . .
C108 C -0.2175(6) 0.4454(3) 0.9022(4) 0.0322(17) Uani 1 1 d . . . . .
C109 C -0.3144(6) 0.4155(3) 0.8985(5) 0.0343(18) Uani 1 1 d . . . . .
H109 H -0.386350 0.429864 0.899309 0.041 Uiso 1 1 calc R . . . .
C110 C -0.3082(6) 0.3660(3) 0.8937(4) 0.0287(15) Uani 1 1 d . . . . .
C111 C -0.4125(6) 0.3346(3) 0.8924(5) 0.0369(18) Uani 1 1 d . . . . .
H11A H -0.399236 0.302188 0.873422 0.055 Uiso 1 1 calc GR . . . .
H11B H -0.481826 0.348474 0.853420 0.055 Uiso 1 1 calc GR . . . .
H11C H -0.423921 0.332992 0.949468 0.055 Uiso 1 1 calc GR . . . .
C112 C -0.2027(6) 0.3452(3) 0.8894(4) 0.0285(16) Uani 1 1 d . . . . .
H112 H -0.197623 0.311295 0.883870 0.034 Uiso 1 1 calc R . . . .
C113 C -0.1063(6) 0.3732(3) 0.8931(4) 0.0305(16) Uani 1 1 d . . . . .
C114 C 0.0072(7) 0.3490(4) 0.8968(5) 0.044(2) Uani 1 1 d . . . . .
H11D H 0.045872 0.365592 0.858949 0.066 Uiso 1 1 calc GR . . . .
H11E H -0.006999 0.315365 0.878978 0.066 Uiso 1 1 calc GR . . . .
H11F H 0.056872 0.350150 0.954946 0.066 Uiso 1 1 calc GR . . . .
C115 C -0.2305(6) 0.4987(3) 0.9068(6) 0.043(2) Uani 1 1 d . . . . .
H11G H -0.181554 0.510533 0.960875 0.064 Uiso 1 1 calc GR . . . .
H11H H -0.311959 0.506624 0.902484 0.064 Uiso 1 1 calc GR . . . .
H11I H -0.206633 0.513935 0.860055 0.064 Uiso 1 1 calc GR . . . .
C116 C 0.9034(6) 0.6384(3) 0.7593(5) 0.0302(16) Uani 1 1 d . . . . .
B2 B 0.1987(6) 0.5203(3) 0.9288(5) 0.0269(17) Uani 1 1 d . . . . .
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
F1 0.0200(18) 0.045(3) 0.027(2) -0.0030(19) 0.0035(15) 0.0021(18)
F2 0.036(2) 0.027(2) 0.030(2) 0.0015(18) 0.0128(17) -0.0075(18)
N1 0.022(3) 0.024(3) 0.026(3) 0.007(3) 0.006(2) 0.000(2)
N2 0.028(3) 0.032(3) 0.025(3) -0.001(3) 0.008(2) -0.006(3)
N3 0.020(3) 0.032(3) 0.028(3) -0.004(3) 0.004(2) -0.006(2)
N4 0.021(3) 0.036(4) 0.021(3) 0.001(3) 0.007(2) 0.000(2)
N5 0.019(2) 0.032(3) 0.019(3) 0.004(2) 0.007(2) -0.004(2)
N6 0.013(2) 0.026(3) 0.028(3) -0.001(2) 0.008(2) 0.005(2)
N7 0.024(3) 0.028(3) 0.024(3) -0.003(3) 0.008(2) 0.001(2)
C1 0.020(3) 0.031(4) 0.031(4) 0.004(3) 0.005(3) 0.005(3)
C2 0.023(3) 0.021(4) 0.037(4) -0.006(3) 0.008(3) -0.002(3)
C3 0.015(3) 0.026(4) 0.032(3) 0.004(3) 0.005(2) -0.007(3)
C4 0.021(3) 0.031(4) 0.022(3) 0.002(3) 0.003(3) -0.001(3)
C5 0.012(3) 0.026(4) 0.024(3) 0.001(3) 0.001(2) 0.000(3)
C6 0.015(3) 0.029(4) 0.027(3) -0.001(3) 0.005(3) 0.003(3)
C7 0.017(3) 0.036(4) 0.029(3) -0.005(3) 0.011(3) 0.004(3)
C8 0.026(3) 0.031(4) 0.027(3) -0.012(3) 0.009(3) 0.000(3)
C9 0.020(3) 0.035(4) 0.023(3) -0.008(3) 0.007(3) -0.001(3)
C10 0.023(3) 0.026(4) 0.027(3) 0.007(3) 0.007(3) 0.006(3)
C11 0.022(3) 0.026(4) 0.022(3) 0.003(3) 0.005(3) 0.000(3)
C12 0.013(3) 0.038(4) 0.026(3) -0.001(3) 0.004(3) -0.005(3)
C13 0.025(3) 0.026(4) 0.028(3) 0.001(3) 0.007(3) 0.002(3)
C14 0.021(3) 0.030(4) 0.025(3) 0.003(3) 0.007(3) -0.003(3)
C15 0.033(4) 0.024(4) 0.026(4) 0.006(3) 0.003(3) 0.007(3)
C16 0.016(3) 0.027(4) 0.029(3) -0.003(3) 0.003(2) -0.001(3)
C17 0.026(3) 0.026(4) 0.027(3) -0.002(3) 0.008(3) -0.006(3)
C18 0.025(3) 0.024(4) 0.024(3) -0.005(3) 0.007(3) -0.007(3)
C19 0.034(4) 0.014(3) 0.029(3) -0.004(3) 0.009(3) -0.005(3)
C20 0.031(3) 0.016(3) 0.026(3) 0.010(3) 0.009(3) 0.004(3)
C21 0.041(4) 0.041(5) 0.027(4) 0.005(3) 0.013(3) -0.008(4)
C22 0.020(3) 0.054(5) 0.031(4) 0.012(4) 0.002(3) 0.003(3)
C23 0.027(3) 0.032(4) 0.034(4) -0.005(3) 0.006(3) 0.002(3)
C24 0.033(4) 0.041(5) 0.028(4) 0.003(3) 0.009(3) -0.007(3)
C25 0.043(4) 0.093(8) 0.031(4) 0.010(5) 0.006(4) -0.032(5)
C26 0.052(5) 0.093(9) 0.025(4) -0.003(5) 0.007(4) -0.026(5)
C27 0.025(3) 0.047(5) 0.021(3) -0.002(3) -0.001(3) -0.006(3)
C28 0.020(3) 0.047(5) 0.021(3) -0.006(3) -0.001(3) -0.002(3)
C29 0.029(3) 0.050(5) 0.029(4) -0.011(4) 0.009(3) -0.010(4)
C30 0.026(3) 0.032(4) 0.033(4) -0.003(3) 0.004(3) -0.006(3)
C31 0.026(3) 0.029(4) 0.027(3) -0.001(3) 0.002(3) -0.004(3)
C32 0.023(3) 0.034(4) 0.024(3) 0.004(3) 0.004(3) 0.002(3)
C33 0.022(3) 0.031(4) 0.026(3) -0.001(3) 0.007(3) -0.002(3)
C34 0.021(3) 0.026(4) 0.026(3) 0.003(3) 0.005(3) 0.003(3)
C35 0.033(4) 0.042(5) 0.021(3) 0.001(3) 0.008(3) -0.013(3)
C36 0.025(3) 0.034(4) 0.028(4) 0.005(3) 0.005(3) -0.003(3)
C37 0.032(3) 0.023(4) 0.043(4) 0.001(3) 0.011(3) -0.002(3)
C38 0.025(3) 0.017(3) 0.033(4) 0.001(3) 0.007(3) 0.009(3)
C39 0.026(3) 0.034(4) 0.032(4) 0.002(3) 0.009(3) -0.005(3)
C40 0.025(3) 0.043(5) 0.030(4) 0.001(3) 0.016(3) 0.002(3)
C41 0.020(3) 0.047(5) 0.037(4) -0.021(4) 0.014(3) -0.013(3)
C42 0.018(3) 0.082(7) 0.032(4) -0.021(5) 0.010(3) -0.015(4)
C43 0.025(3) 0.099(8) 0.016(3) 0.002(4) 0.003(3) -0.008(4)
C44 0.026(4) 0.105(9) 0.020(4) -0.004(4) 0.007(3) 0.011(5)
C45 0.022(3) 0.059(6) 0.027(4) -0.001(4) 0.008(3) 0.005(4)
C46 0.039(4) 0.053(6) 0.034(4) 0.016(4) 0.009(3) 0.003(4)
C47 0.022(4) 0.206(16) 0.027(4) -0.005(7) -0.001(3) -0.012(6)
C48 0.039(4) 0.045(5) 0.067(6) -0.018(5) 0.022(4) -0.014(4)
C49 0.028(3) 0.040(5) 0.024(3) 0.005(3) 0.000(3) -0.004(3)
C50 0.032(4) 0.052(5) 0.027(4) -0.004(4) 0.006(3) -0.020(4)
C51 0.051(5) 0.062(6) 0.022(4) 0.002(4) 0.012(3) -0.026(4)
C52 0.063(6) 0.069(7) 0.032(4) -0.002(5) 0.015(4) -0.040(5)
C53 0.065(6) 0.054(6) 0.049(5) -0.006(5) 0.017(4) -0.029(5)
C54 0.045(4) 0.033(4) 0.036(4) 0.008(4) 0.003(3) -0.022(4)
C55 0.057(5) 0.030(4) 0.054(5) -0.005(4) 0.015(4) 0.003(4)
C56 0.040(4) 0.052(6) 0.042(5) -0.003(4) 0.020(4) -0.005(4)
C57 0.077(7) 0.105(10) 0.078(8) -0.004(7) 0.036(6) -0.057(8)
C58 0.021(3) 0.024(4) 0.034(4) 0.003(3) 0.005(3) -0.004(3)
B1 0.024(4) 0.026(4) 0.024(4) -0.007(3) 0.006(3) -0.003(3)
F3 0.030(2) 0.037(3) 0.028(2) 0.0014(19) 0.0065(16) -0.0029(18)
F4 0.0222(18) 0.048(3) 0.0265(19) 0.002(2) 0.0048(15) -0.0013(19)
N0AA 0.020(3) 0.048(4) 0.024(3) -0.006(3) 0.004(2) -0.010(3)
N1AA 0.017(2) 0.048(4) 0.024(3) 0.000(3) 0.006(2) -0.004(3)
N2AA 0.018(2) 0.041(4) 0.026(3) 0.004(3) 0.007(2) 0.000(3)
N3AA 0.018(3) 0.048(4) 0.028(3) 0.008(3) 0.003(2) -0.007(3)
N4AA 0.025(3) 0.035(4) 0.025(3) 0.001(3) 0.006(2) 0.002(3)
N5AA 0.023(3) 0.031(3) 0.013(2) 0.000(2) -0.001(2) -0.004(2)
N6AA 0.015(2) 0.026(3) 0.028(3) 0.003(3) 0.001(2) -0.009(2)
C59 0.029(3) 0.031(4) 0.031(4) 0.003(3) 0.002(3) -0.007(3)
C60 0.021(3) 0.039(4) 0.034(4) 0.002(3) 0.004(3) -0.009(3)
C61 0.032(4) 0.049(5) 0.036(4) -0.014(4) 0.009(3) -0.016(4)
C62 0.030(4) 0.043(5) 0.034(4) -0.008(4) 0.008(3) -0.010(3)
C63 0.032(4) 0.032(4) 0.031(4) -0.008(3) 0.005(3) -0.009(3)
C64 0.015(3) 0.057(5) 0.030(4) -0.006(4) 0.007(3) -0.014(3)
C65 0.021(3) 0.064(6) 0.024(4) 0.005(4) -0.003(3) -0.016(4)
C66 0.033(4) 0.058(6) 0.027(4) 0.004(4) 0.007(3) -0.011(4)
C67 0.025(3) 0.052(5) 0.023(3) 0.006(3) 0.004(3) -0.010(3)
C68 0.025(3) 0.048(5) 0.020(3) 0.002(3) 0.012(3) -0.005(3)
C69 0.037(4) 0.037(4) 0.023(3) 0.008(3) 0.005(3) -0.007(3)
C70 0.035(4) 0.036(4) 0.032(4) 0.008(3) 0.013(3) 0.000(3)
C71 0.026(3) 0.042(5) 0.027(4) -0.001(3) 0.010(3) -0.012(3)
C72 0.021(3) 0.032(4) 0.027(3) 0.003(3) 0.007(3) -0.005(3)
C73 0.024(3) 0.029(4) 0.027(3) 0.000(3) 0.009(3) -0.002(3)
C74 0.024(3) 0.032(4) 0.026(3) -0.002(3) 0.009(3) -0.001(3)
C75 0.026(3) 0.026(4) 0.030(4) 0.001(3) 0.004(3) 0.002(3)
C76 0.013(3) 0.034(4) 0.028(3) -0.003(3) 0.005(2) -0.006(3)
C77 0.028(3) 0.030(4) 0.028(4) 0.002(3) 0.002(3) -0.004(3)
C78 0.024(3) 0.041(4) 0.019(3) 0.001(3) 0.001(3) -0.007(3)
C79 0.045(4) 0.039(5) 0.013(3) -0.004(3) -0.003(3) -0.011(4)
C80 0.029(3) 0.031(4) 0.026(4) 0.000(3) 0.009(3) -0.008(3)
C81 0.026(3) 0.023(4) 0.026(3) 0.001(3) 0.006(3) 0.001(3)
C82 0.028(3) 0.016(3) 0.026(3) 0.005(3) 0.007(3) -0.001(3)
C83 0.026(3) 0.040(5) 0.025(3) 0.003(3) 0.010(3) 0.000(3)
C84 0.022(3) 0.041(4) 0.025(3) 0.001(3) 0.009(3) 0.002(3)
C85 0.020(3) 0.027(4) 0.022(3) 0.008(3) 0.005(3) -0.004(3)
C86 0.023(3) 0.030(4) 0.022(3) 0.001(3) 0.004(3) 0.002(3)
C87 0.027(3) 0.035(4) 0.024(4) 0.005(3) 0.002(3) -0.009(3)
C88 0.032(4) 0.031(4) 0.026(3) 0.012(3) 0.004(3) -0.004(3)
C89 0.025(3) 0.043(5) 0.030(4) 0.016(4) 0.006(3) -0.003(3)
C90 0.020(3) 0.044(5) 0.028(3) -0.003(3) 0.004(3) -0.006(3)
C91 0.030(4) 0.051(5) 0.029(4) 0.008(4) 0.009(3) 0.006(4)
C92 0.023(3) 0.049(5) 0.030(4) -0.009(4) 0.011(3) -0.010(3)
C93 0.019(3) 0.054(5) 0.023(3) -0.009(3) 0.011(3) 0.002(3)
C94 0.022(3) 0.050(5) 0.023(3) 0.011(3) 0.007(3) 0.000(3)
C95 0.025(3) 0.047(5) 0.051(5) 0.012(4) 0.009(3) -0.003(3)
C96 0.048(5) 0.039(5) 0.047(5) -0.011(4) -0.007(4) -0.007(4)
C97 0.030(4) 0.052(5) 0.040(4) -0.009(4) 0.003(3) 0.002(4)
C98 0.023(3) 0.045(5) 0.034(4) 0.006(4) 0.011(3) -0.009(3)
C99 0.022(3) 0.034(4) 0.022(3) 0.002(3) 0.006(3) -0.005(3)
C100 0.048(4) 0.032(4) 0.040(4) 0.002(4) 0.022(4) 0.005(4)
C101 0.044(4) 0.026(4) 0.057(5) 0.003(4) 0.023(4) -0.007(4)
C102 0.027(3) 0.035(4) 0.040(4) 0.009(4) 0.003(3) -0.004(3)
C103 0.031(4) 0.050(5) 0.029(4) 0.000(4) 0.010(3) -0.008(3)
C104 0.047(4) 0.037(5) 0.034(4) -0.012(4) 0.016(3) -0.011(4)
C105 0.115(9) 0.045(6) 0.089(8) -0.012(6) 0.076(8) -0.016(6)
C106 0.047(4) 0.054(6) 0.040(4) -0.003(4) 0.016(4) -0.019(4)
C107 0.024(3) 0.040(4) 0.022(3) -0.007(3) 0.000(3) -0.010(3)
C108 0.032(4) 0.040(4) 0.024(4) -0.007(3) 0.005(3) -0.012(3)
C109 0.021(3) 0.046(5) 0.032(4) 0.002(4) 0.000(3) 0.000(3)
C110 0.028(3) 0.036(4) 0.023(3) 0.000(3) 0.008(3) 0.001(3)
C111 0.035(4) 0.041(5) 0.038(4) -0.004(4) 0.014(3) -0.008(3)
C112 0.029(3) 0.034(4) 0.023(3) -0.001(3) 0.008(3) -0.013(3)
C113 0.031(3) 0.030(4) 0.026(4) 0.001(3) 0.000(3) 0.001(3)
C114 0.035(4) 0.061(6) 0.036(4) -0.007(4) 0.009(3) -0.011(4)
C115 0.027(4) 0.047(5) 0.053(5) 0.000(4) 0.007(3) 0.000(4)
C116 0.021(3) 0.036(4) 0.029(4) 0.000(3) -0.001(3) -0.007(3)
B2 0.019(3) 0.033(5) 0.027(4) 0.005(4) 0.003(3) -0.006(3)
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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
C28 N1 C31 108.1(6) . . ?
C28 N1 B1 126.5(6) . . ?
C31 N1 B1 125.3(6) . . ?
C24 N2 H2 125.5 . . ?
C24 N2 C27 109.0(6) . . ?
C27 N2 H2 125.5 . . ?
C23 N3 C20 104.1(6) . . ?
C15 N4 H4 125.5 . . ?
C18 N4 H4 125.5 . . ?
C18 N4 C15 109.0(6) . . ?
C10 N5 C13 105.4(5) . . ?
C6 N6 H6 125.9 . . ?
C6 N6 C9 108.2(5) . . ?
C9 N6 H6 125.9 . . ?
C2 N7 B1 125.4(6) . . ?
C5 N7 C2 106.8(5) . . ?
C5 N7 B1 127.2(6) . . ?
C2 C1 C31 118.8(6) . . ?
C2 C1 C32 119.9(6) . . ?
C31 C1 C32 121.3(6) . . ?
C1 C2 N7 121.8(6) . . ?
C3 C2 N7 109.0(6) . . ?
C3 C2 C1 129.1(6) . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.0(6) . . ?
C4 C3 H3 126.0 . . ?
C3 C4 H4A 126.9 . . ?
C3 C4 C5 106.2(6) . . ?
C5 C4 H4A 126.9 . . ?
N7 C5 C4 110.0(6) . . ?
N7 C5 C6 127.3(6) . . ?
C4 C5 C6 122.7(6) . . ?
N6 C6 C5 130.0(6) . . ?
N6 C6 C7 108.7(6) . . ?
C7 C6 C5 121.2(6) . . ?
C6 C7 H7 126.4 . . ?
C6 C7 C8 107.2(6) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 125.8 . . ?
C9 C8 C7 108.4(6) . . ?
C9 C8 H8 125.8 . . ?
N6 C9 C10 127.6(6) . . ?
C8 C9 N6 107.5(6) . . ?
C8 C9 C10 124.1(6) . . ?
N5 C10 C9 128.7(6) . . ?
N5 C10 C11 110.7(6) . . ?
C9 C10 C11 120.0(6) . . ?
C10 C11 H11 126.2 . . ?
C12 C11 C10 107.6(6) . . ?
C12 C11 H11 126.2 . . ?
C11 C12 H12 127.6 . . ?
C11 C12 C13 104.9(6) . . ?
C13 C12 H12 127.6 . . ?
N5 C13 C12 111.3(6) . . ?
C14 C13 N5 126.6(6) . . ?
C14 C13 C12 122.0(6) . . ?
C13 C14 C15 128.3(6) . . ?
C13 C14 C40 117.0(6) . . ?
C15 C14 C40 114.7(6) . . ?
N4 C15 C14 125.7(6) . . ?
C16 C15 N4 106.3(6) . . ?
C16 C15 C14 127.2(6) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 C15 108.7(6) . . ?
C17 C16 H16 125.7 . . ?
C16 C17 H17 125.7 . . ?
C16 C17 C18 108.5(6) . . ?
C18 C17 H17 125.7 . . ?
N4 C18 C17 107.5(6) . . ?
N4 C18 C19 126.1(6) . . ?
C17 C18 C19 126.1(6) . . ?
C18 C19 C49 110.9(6) . . ?
C20 C19 C18 130.3(7) . . ?
C20 C19 C49 118.8(6) . . ?
N3 C20 C21 109.1(6) . . ?
C19 C20 N3 127.5(6) . . ?
C19 C20 C21 123.2(7) . . ?
C20 C21 H21 126.3 . . ?
C22 C21 C20 107.4(7) . . ?
C22 C21 H21 126.3 . . ?
C21 C22 H22 127.0 . . ?
C21 C22 C23 106.0(6) . . ?
C23 C22 H22 127.0 . . ?
N3 C23 C22 113.4(6) . . ?
N3 C23 C24 127.5(7) . . ?
C22 C23 C24 118.8(6) . . ?
N2 C24 C23 128.5(7) . . ?
N2 C24 C25 107.3(7) . . ?
C25 C24 C23 123.8(7) . . ?
C24 C25 H25 125.6 . . ?
C26 C25 C24 108.9(8) . . ?
C26 C25 H25 125.6 . . ?
C25 C26 H26 126.3 . . ?
C25 C26 C27 107.4(7) . . ?
C27 C26 H26 126.3 . . ?
N2 C27 C26 107.5(7) . . ?
N2 C27 C28 129.0(6) . . ?
C26 C27 C28 123.4(7) . . ?
N1 C28 C27 127.0(6) . . ?
N1 C28 C29 108.0(7) . . ?
C29 C28 C27 124.7(7) . . ?
C28 C29 H29 125.7 . . ?
C30 C29 C28 108.6(7) . . ?
C30 C29 H29 125.7 . . ?
C29 C30 H30 126.6 . . ?
C29 C30 C31 106.8(6) . . ?
C31 C30 H30 126.6 . . ?
N1 C31 C1 122.0(6) . . ?
N1 C31 C30 108.5(6) . . ?
C1 C31 C30 129.2(6) . . ?
C33 C32 C1 120.1(6) . . ?
C33 C32 C58 120.0(7) . . ?
C58 C32 C1 119.7(7) . . ?
C32 C33 C34 118.9(6) . . ?
C32 C33 C38 122.0(6) . . ?
C34 C33 C38 119.0(7) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(7) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C39 118.7(7) . . ?
C36 C35 C34 118.9(7) . . ?
C36 C35 C39 122.2(7) . . ?
C35 C36 H36 118.6 . . ?
C35 C36 C58 122.8(7) . . ?
C58 C36 H36 118.6 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C58 C37 H37A 109.5 . . ?
C58 C37 H37B 109.5 . . ?
C58 C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C14 122.6(7) . . ?
C41 C40 C45 118.5(7) . . ?
C45 C40 C14 118.9(7) . . ?
C40 C41 C42 120.2(8) . . ?
C40 C41 C48 120.9(7) . . ?
C42 C41 C48 119.0(8) . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.3(8) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 C47 120.3(10) . . ?
C44 C43 C42 118.1(7) . . ?
C44 C43 C47 121.6(11) . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.2(10) . . ?
C45 C44 H44 118.9 . . ?
C40 C45 C46 121.4(7) . . ?
C44 C45 C40 119.8(9) . . ?
C44 C45 C46 118.9(9) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C19 120.8(7) . . ?
C50 C49 C54 122.0(7) . . ?
C54 C49 C19 117.2(7) . . ?
C49 C50 C51 117.5(8) . . ?
C49 C50 C56 122.4(7) . . ?
C51 C50 C56 120.1(8) . . ?
C50 C51 H51 118.2 . . ?
C52 C51 C50 123.6(9) . . ?
C52 C51 H51 118.2 . . ?
C51 C52 C53 117.2(8) . . ?
C51 C52 C57 122.8(10) . . ?
C53 C52 C57 120.0(10) . . ?
C52 C53 H53 118.8 . . ?
C54 C53 C52 122.4(9) . . ?
C54 C53 H53 118.8 . . ?
C49 C54 C55 122.7(7) . . ?
C53 C54 C49 117.3(9) . . ?
C53 C54 C55 119.9(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C32 C58 C37 121.3(7) . . ?
C36 C58 C32 118.5(7) . . ?
C36 C58 C37 120.2(7) . . ?
F1 B1 N1 109.4(6) . . ?
F1 B1 N7 108.8(6) . . ?
F2 B1 F1 109.6(6) . . ?
F2 B1 N1 111.0(6) . . ?
F2 B1 N7 111.6(6) . . ?
N7 B1 N1 106.3(6) . . ?
C60 N0AA B2 125.4(6) . . ?
C63 N0AA C60 107.7(6) . . ?
C63 N0AA B2 126.7(6) . . ?
C64 N1AA H1AA 125.5 . . ?
C67 N1AA H1AA 125.5 . . ?
C67 N1AA C64 109.0(6) . . ?
C68 N2AA C71 104.2(6) . . ?
C73 N3AA H3AA 125.2 . . ?
C73 N3AA C76 109.6(5) . . ?
C76 N3AA H3AA 125.2 . . ?
C81 N4AA C78 105.4(6) . . ?
C82 N5AA H5AA 125.3 . . ?
C82 N5AA C85 109.4(6) . . ?
C85 N5AA H5AA 125.3 . . ?
C86 N6AA C89 109.0(6) . . ?
C86 N6AA B2 126.8(6) . . ?
C89 N6AA B2 123.8(6) . . ?
C60 C59 C107 122.0(6) . . ?
C89 C59 C60 118.9(7) . . ?
C89 C59 C107 118.9(7) . . ?
N0AA C60 C59 121.4(6) . . ?
N0AA C60 C61 108.0(6) . . ?
C59 C60 C61 130.5(7) . . ?
C60 C61 H61 125.8 . . ?
C62 C61 C60 108.4(7) . . ?
C62 C61 H61 125.8 . . ?
C61 C62 H62 126.7 . . ?
C61 C62 C63 106.6(7) . . ?
C63 C62 H62 126.7 . . ?
N0AA C63 C62 109.3(7) . . ?
N0AA C63 C64 128.0(7) . . ?
C62 C63 C64 122.0(7) . . ?
N1AA C64 C63 128.7(7) . . ?
C65 C64 N1AA 106.7(6) . . ?
C65 C64 C63 124.4(6) . . ?
C64 C65 H65 125.5 . . ?
C66 C65 C64 109.0(6) . . ?
C66 C65 H65 125.5 . . ?
C65 C66 H66 126.1 . . ?
C65 C66 C67 107.8(7) . . ?
C67 C66 H66 126.1 . . ?
N1AA C67 C66 107.5(6) . . ?
N1AA C67 C68 128.3(6) . . ?
C66 C67 C68 123.6(7) . . ?
N2AA C68 C67 127.3(7) . . ?
N2AA C68 C69 111.1(6) . . ?
C67 C68 C69 121.4(6) . . ?
C68 C69 H69 126.8 . . ?
C70 C69 C68 106.4(6) . . ?
C70 C69 H69 126.8 . . ?
C69 C70 H70 126.2 . . ?
C69 C70 C71 107.6(7) . . ?
C71 C70 H70 126.2 . . ?
N2AA C71 C70 110.5(6) . . ?
C72 C71 N2AA 127.4(7) . . ?
C72 C71 C70 122.1(7) . . ?
C71 C72 C73 127.8(6) . . ?
C71 C72 C99 118.4(6) . . ?
C73 C72 C99 113.8(6) . . ?
N3AA C73 C72 126.5(6) . . ?
N3AA C73 C74 107.5(6) . . ?
C74 C73 C72 125.3(6) . . ?
C73 C74 H74 126.0 . . ?
C75 C74 C73 108.0(6) . . ?
C75 C74 H74 126.0 . . ?
C74 C75 H75 125.9 . . ?
C74 C75 C76 108.2(6) . . ?
C76 C75 H75 125.9 . . ?
N3AA C76 C75 106.7(6) . . ?
N3AA C76 C77 126.1(6) . . ?
C75 C76 C77 126.7(6) . . ?
C76 C77 C90 116.0(6) . . ?
C78 C77 C76 127.6(6) . . ?
C78 C77 C90 116.5(6) . . ?
N4AA C78 C79 108.0(6) . . ?
C77 C78 N4AA 127.9(6) . . ?
C77 C78 C79 124.1(6) . . ?
C78 C79 H79 125.8 . . ?
C80 C79 C78 108.4(6) . . ?
C80 C79 H79 125.8 . . ?
C79 C80 H80 127.0 . . ?
C79 C80 C81 105.9(6) . . ?
C81 C80 H80 127.0 . . ?
N4AA C81 C80 112.3(6) . . ?
N4AA C81 C82 127.8(6) . . ?
C82 C81 C80 119.0(6) . . ?
N5AA C82 C81 126.6(6) . . ?
C83 C82 N5AA 106.6(6) . . ?
C83 C82 C81 125.9(6) . . ?
C82 C83 H83 125.3 . . ?
C84 C83 C82 109.4(7) . . ?
C84 C83 H83 125.3 . . ?
C83 C84 H84 125.8 . . ?
C83 C84 C85 108.4(6) . . ?
C85 C84 H84 125.8 . . ?
N5AA C85 C84 106.2(6) . . ?
N5AA C85 C86 130.2(6) . . ?
C84 C85 C86 123.5(6) . . ?
N6AA C86 C85 129.5(6) . . ?
N6AA C86 C87 109.5(6) . . ?
C87 C86 C85 120.9(6) . . ?
C86 C87 H87 126.4 . . ?
C88 C87 C86 107.2(6) . . ?
C88 C87 H87 126.4 . . ?
C87 C88 H88 126.3 . . ?
C87 C88 C89 107.4(7) . . ?
C89 C88 H88 126.3 . . ?
N6AA C89 C88 106.9(6) . . ?
C59 C89 N6AA 123.2(6) . . ?
C59 C89 C88 129.8(7) . . ?
C91 C90 C77 119.2(7) . . ?
C98 C90 C77 117.9(7) . . ?
C98 C90 C91 122.9(6) . . ?
C90 C91 C92 117.1(8) . . ?
C90 C91 C96 123.9(7) . . ?
C92 C91 C96 119.0(8) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 C91 121.7(7) . . ?
C93 C92 H92 119.2 . . ?
C92 C93 C97 120.9(8) . . ?
C94 C93 C92 118.9(6) . . ?
C94 C93 C97 120.2(8) . . ?
C93 C94 H94 119.0 . . ?
C93 C94 C98 122.1(8) . . ?
C98 C94 H94 119.0 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C98 C95 H95A 109.5 . . ?
C98 C95 H95B 109.5 . . ?
C98 C95 H95C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C93 C97 H97A 109.5 . . ?
C93 C97 H97B 109.5 . . ?
C93 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C90 C98 C94 117.4(7) . . ?
C90 C98 C95 123.4(7) . . ?
C94 C98 C95 119.2(7) . . ?
C100 C99 C72 119.8(7) . . ?
C100 C99 C116 118.8(7) . . ?
C116 C99 C72 121.4(7) . . ?
C99 C100 C105 119.4(7) . . ?
C101 C100 C99 119.8(7) . . ?
C101 C100 C105 120.8(8) . . ?
C100 C101 H101 118.6 . . ?
C102 C101 C100 122.7(8) . . ?
C102 C101 H101 118.6 . . ?
C101 C102 C103 117.5(7) . . ?
C101 C102 C106 122.4(8) . . ?
C103 C102 C106 120.1(8) . . ?
C102 C103 H103 118.8 . . ?
C116 C103 C102 122.3(8) . . ?
C116 C103 H103 118.8 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C116 C104 H10A 109.5 . . ?
C116 C104 H10B 109.5 . . ?
C116 C104 H10C 109.5 . . ?
C100 C105 H10D 109.5 . . ?
C100 C105 H10E 109.5 . . ?
C100 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 H10G 109.5 . . ?
C102 C106 H10H 109.5 . . ?
C102 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C108 C107 C59 120.2(7) . . ?
C113 C107 C59 120.0(7) . . ?
C113 C107 C108 119.8(7) . . ?
C107 C108 C109 117.9(8) . . ?
C107 C108 C115 122.6(7) . . ?
C109 C108 C115 119.5(7) . . ?
C108 C109 H109 118.8 . . ?
C110 C109 C108 122.3(7) . . ?
C110 C109 H109 118.8 . . ?
C109 C110 C111 121.2(7) . . ?
C109 C110 C112 118.3(7) . . ?
C112 C110 C111 120.5(7) . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C112 H112 119.5 . . ?
C113 C112 C110 121.0(7) . . ?
C113 C112 H112 119.5 . . ?
C107 C113 C114 120.4(7) . . ?
C112 C113 C107 120.7(7) . . ?
C112 C113 C114 118.8(7) . . ?
C113 C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11D C114 H11E 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C108 C115 H11G 109.5 . . ?
C108 C115 H11H 109.5 . . ?
C108 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C99 C116 C104 121.3(7) . . ?
C103 C116 C99 118.7(7) . . ?
C103 C116 C104 120.0(7) . . ?
F3 B2 N0AA 111.2(6) . . ?
F3 B2 N6AA 108.9(6) . . ?
F4 B2 F3 108.5(6) . . ?
F4 B2 N0AA 110.2(6) . . ?
F4 B2 N6AA 110.9(6) . . ?
N0AA B2 N6AA 107.1(5) . . ?
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
F1 B1 1.407(8) . ?
F2 B1 1.362(10) . ?
N1 C28 1.358(9) . ?
N1 C31 1.380(9) . ?
N1 B1 1.559(9) . ?
N2 H2 0.8800 . ?
N2 C24 1.374(10) . ?
N2 C27 1.382(9) . ?
N3 C20 1.424(9) . ?
N3 C23 1.322(9) . ?
N4 H4 0.8800 . ?
N4 C15 1.408(9) . ?
N4 C18 1.383(8) . ?
N5 C10 1.344(8) . ?
N5 C13 1.393(8) . ?
N6 H6 0.8800 . ?
N6 C6 1.382(8) . ?
N6 C9 1.391(9) . ?
N7 C2 1.400(9) . ?
N7 C5 1.367(9) . ?
N7 B1 1.542(9) . ?
C1 C2 1.393(10) . ?
C1 C31 1.412(10) . ?
C1 C32 1.495(10) . ?
C2 C3 1.385(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(9) . ?
C4 H4A 0.9500 . ?
C4 C5 1.409(9) . ?
C5 C6 1.450(9) . ?
C6 C7 1.382(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(9) . ?
C9 C10 1.433(9) . ?
C10 C11 1.456(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.367(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.446(10) . ?
C13 C14 1.370(9) . ?
C14 C15 1.413(10) . ?
C14 C40 1.485(9) . ?
C15 C16 1.404(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(10) . ?
C18 C19 1.442(10) . ?
C19 C20 1.340(10) . ?
C19 C49 1.519(10) . ?
C20 C21 1.447(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.337(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.444(11) . ?
C23 C24 1.458(10) . ?
C24 C25 1.384(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(12) . ?
C27 C28 1.438(11) . ?
C28 C29 1.423(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.351(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.422(10) . ?
C32 C33 1.398(11) . ?
C32 C58 1.422(10) . ?
C33 C34 1.401(9) . ?
C33 C38 1.511(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(10) . ?
C35 C36 1.360(12) . ?
C35 C39 1.503(10) . ?
C36 H36 0.9500 . ?
C36 C58 1.379(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C58 1.492(10) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.403(11) . ?
C40 C45 1.428(12) . ?
C41 C42 1.409(10) . ?
C41 C48 1.492(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.415(14) . ?
C43 C44 1.378(15) . ?
C43 C47 1.492(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(10) . ?
C45 C46 1.482(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.377(12) . ?
C49 C54 1.426(12) . ?
C50 C51 1.396(11) . ?
C50 C56 1.496(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.377(14) . ?
C52 C53 1.405(14) . ?
C52 C57 1.524(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(11) . ?
C54 C55 1.484(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
F3 B2 1.399(10) . ?
F4 B2 1.374(8) . ?
N0AA C60 1.390(9) . ?
N0AA C63 1.361(10) . ?
N0AA B2 1.544(9) . ?
N1AA H1AA 0.8800 . ?
N1AA C64 1.396(9) . ?
N1AA C67 1.371(9) . ?
N2AA C68 1.353(9) . ?
N2AA C71 1.404(9) . ?
N3AA H3AA 0.8800 . ?
N3AA C73 1.367(9) . ?
N3AA C76 1.377(9) . ?
N4AA C78 1.404(8) . ?
N4AA C81 1.338(9) . ?
N5AA H5AA 0.8800 . ?
N5AA C82 1.387(9) . ?
N5AA C85 1.388(8) . ?
N6AA C86 1.340(9) . ?
N6AA C89 1.399(9) . ?
N6AA B2 1.545(9) . ?
C59 C60 1.405(11) . ?
C59 C89 1.377(11) . ?
C59 C107 1.489(10) . ?
C60 C61 1.411(11) . ?
C61 H61 0.9500 . ?
C61 C62 1.370(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.424(10) . ?
C63 C64 1.447(10) . ?
C64 C65 1.379(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.378(11) . ?
C66 H66 0.9500 . ?
C66 C67 1.394(10) . ?
C67 C68 1.433(10) . ?
C68 C69 1.477(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.321(10) . ?
C70 H70 0.9500 . ?
C70 C71 1.443(11) . ?
C71 C72 1.378(10) . ?
C72 C73 1.456(10) . ?
C72 C99 1.480(9) . ?
C73 C74 1.395(9) . ?
C74 H74 0.9500 . ?
C74 C75 1.374(10) . ?
C75 H75 0.9500 . ?
C75 C76 1.402(9) . ?
C76 C77 1.421(10) . ?
C77 C78 1.367(10) . ?
C77 C90 1.528(9) . ?
C78 C79 1.470(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.319(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.456(9) . ?
C81 C82 1.437(9) . ?
C82 C83 1.381(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.366(10) . ?
C84 H84 0.9500 . ?
C84 C85 1.399(10) . ?
C85 C86 1.437(10) . ?
C86 C87 1.424(9) . ?
C87 H87 0.9500 . ?
C87 C88 1.380(10) . ?
C88 H88 0.9500 . ?
C88 C89 1.439(10) . ?
C90 C91 1.396(12) . ?
C90 C98 1.378(12) . ?
C91 C92 1.421(10) . ?
C91 C96 1.502(12) . ?
C92 H92 0.9500 . ?
C92 C93 1.381(12) . ?
C93 C94 1.374(11) . ?
C93 C97 1.492(10) . ?
C94 H94 0.9500 . ?
C94 C98 1.417(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C98 1.504(11) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C99 C100 1.396(11) . ?
C99 C116 1.416(10) . ?
C100 C101 1.383(11) . ?
C100 C105 1.517(12) . ?
C101 H101 0.9500 . ?
C101 C102 1.364(12) . ?
C102 C103 1.393(12) . ?
C102 C106 1.504(10) . ?
C103 H103 0.9500 . ?
C103 C116 1.389(10) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C104 C116 1.488(11) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C107 C108 1.411(11) . ?
C107 C113 1.399(11) . ?
C108 C109 1.413(11) . ?
C108 C115 1.492(12) . ?
C109 H109 0.9500 . ?
C109 C110 1.380(12) . ?
C110 C111 1.513(10) . ?
C110 C112 1.404(10) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H112 0.9500 . ?
C112 C113 1.376(10) . ?
C113 C114 1.499(11) . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.564 0.240 0.755 554 145 ' '
2 0.564 0.740 0.245 554 145 ' '