#------------------------------------------------------------------------------
#$Date: 2024-03-29 04:00:08 +0200 (Fri, 29 Mar 2024) $
#$Revision: 290708 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248362.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_7248362
loop_
_publ_author_name
'Zheng, He'
'Li, Yan-Xue'
'Xiong, Wen-Chao'
'Wang, Xing-Cong'
'Gong, Shan-Shan'
'Pu, Shouzhi'
'Shi, Rongwei'
'Sun, Qi'
_publ_section_title
;
Mechanistic insights into diversified photoluminescence behaviours of
BF2 complexes of N-benzoyl 2-aminobenzothiazoles.
;
_journal_name_full 'Physical chemistry chemical physics : PCCP'
_journal_paper_doi 10.1039/d4cp00101j
_journal_year 2024
_chemical_formula_moiety '3(C16 H14 B F2 N3 O S), C17 H14 F2 N3 O S'
_chemical_formula_sum 'C65 H56 B3 F8 N12 O4 S4'
_chemical_formula_weight 1381.88
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_date 2023-07-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-09-17 deposited with the CCDC. 2024-02-15 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 89.989(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 7.9897(8)
_cell_length_b 11.3528(11)
_cell_length_c 34.408(3)
_cell_measurement_reflns_used 3231
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 23.101
_cell_measurement_theta_min 2.971
_cell_volume 3121.0(5)
_computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction 'SAINT v8.34A (Bruker, 2013)'
_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_temperature 296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type 'CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0282
_diffrn_reflns_av_unetI/netI 0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 38
_diffrn_reflns_limit_l_min -44
_diffrn_reflns_number 19004
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.534
_diffrn_reflns_theta_min 1.776
_exptl_absorpt_coefficient_mu 0.238
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.6855
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0416 after correction.
The Ratio of minimum to maximum transmission is 0.9194.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.470
_exptl_crystal_description BLOCK
_exptl_crystal_F_000 1426
_refine_diff_density_max 0.825
_refine_diff_density_min -0.363
_refine_diff_density_rms 0.058
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.018
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 873
_refine_ls_number_reflns 13604
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.018
_refine_ls_R_factor_all 0.1473
_refine_ls_R_factor_gt 0.0731
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+2.4965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1594
_refine_ls_wR_factor_ref 0.1977
_reflns_Friedel_coverage 0.000
_reflns_number_gt 7092
_reflns_number_total 13604
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d4cp00101j2.cif
_cod_data_source_block 221012sunq1_0m
_cod_database_code 7248362
_shelx_shelxl_version_number 2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
C01A(H01A), C01D(H01D), C01G(H01G), C01K(H01K), C01L(H01L), C01M(H01M),
C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y),
C01Z(H01Z), C020(H020), C021(H021), C022(H022), C023(H023), C024(H024),
C025(H025), C026(H026), C027(H027), C028(H028), C029(H029), C02A(H02A),
C02B(H02U), C02C(H02H)
2.b Idealised Me refined as rotating group:
C02D(H02I,H02J,H02K), C02E(H02B,H02C,H02D), C02F(H02L,H02M,H02N), C02G(H02V,
H02W,H02X), C02H(H02Y,H,HA), C02J(H02E,H02F,H02G), C02M(H02O,H02P,H02Q),
C02N(H02R,H02S,H02T)
;
_shelx_res_file
;
TITL 221012sunq1_0m_a.res in P-1
221012sunq1_0m.res
created by SHELXL-2016/6 at 19:45:08 on 27-Jul-2023
REM Old TITL
REM SHELXT solution in P-1
REM R1 0.245, Rweak 0.028, Alpha 0.042, Orientation as input
REM Formula found by SHELXT: C69 B3 N20 Cl4
CELL 0.71073 7.9897 11.3528 34.408 90 89.989 90
ZERR 2 0.0008 0.0011 0.0032 0 0.002 0
LATT 1
SFAC C H B F N O S
UNIT 130 112 6 16 24 8 8
L.S. 99
PLAN 99
TEMP 23
BOND $H
list 4
fmap 2
acta
REM
REM
REM
WGHT 0.071600 2.496500
FVAR 0.28996
S2 7 1.328702 1.277785 0.811953 11.00000 0.06710 0.05248 =
0.05121 0.01056 -0.00294 -0.02104
S1 7 0.328372 0.777811 0.688034 11.00000 0.06663 0.05344 =
0.05064 -0.00979 0.00224 -0.02148
S4 7 0.828368 0.722122 0.688016 11.00000 0.06866 0.05084 =
0.05039 0.01109 0.00167 0.02300
S3 7 0.828520 0.222242 0.811992 11.00000 0.06787 0.05163 =
0.05015 -0.00954 -0.00266 0.02262
O5 6 0.660505 0.990217 0.605569 11.00000 0.07177 0.04906 =
0.03288 0.00030 -0.00304 0.02005
O2 6 0.160198 0.510227 0.605500 11.00000 0.07041 0.04533 =
0.03396 0.00057 -0.00177 -0.01814
O1 6 0.660568 0.489623 0.894541 11.00000 0.06949 0.04962 =
0.03082 0.00117 -0.00013 0.01879
O4 6 1.160553 1.010122 0.894426 11.00000 0.07209 0.04599 =
0.03649 -0.00040 0.00164 -0.02057
F8 4 0.476026 0.554825 0.847072 11.00000 0.07812 0.10921 =
0.06392 -0.02275 -0.02289 0.05614
F3 4 0.740838 1.119790 0.654015 11.00000 0.14700 0.04575 =
0.05091 0.00014 0.00438 -0.01738
F4 4 0.477481 1.055182 0.652918 11.00000 0.08332 0.10398 =
0.06397 0.02144 0.02179 0.05366
F6 4 0.977207 0.944807 0.847011 11.00000 0.08443 0.10668 =
0.06574 0.02288 -0.02291 -0.05653
F5 4 1.241977 0.880243 0.845896 11.00000 0.14726 0.04581 =
0.05451 0.00115 -0.00517 0.02163
F7 4 0.742193 0.620361 0.845799 11.00000 0.14918 0.04398 =
0.05464 0.00154 -0.00778 -0.02303
F2 4 0.241480 0.379946 0.654064 11.00000 0.14741 0.04240 =
0.05413 0.00004 0.00616 0.01703
F1 4 -0.022342 0.444735 0.653047 11.00000 0.08554 0.10396 =
0.06436 -0.02130 0.02164 -0.05430
N00H 5 0.691409 0.419587 0.828231 11.00000 0.03509 0.03786 =
0.03696 -0.00278 -0.00035 0.00275
N00I 5 0.191838 0.579870 0.671668 11.00000 0.03551 0.03811 =
0.03973 0.00086 0.00037 -0.00184
N00J 5 1.192400 1.080124 0.828223 11.00000 0.03805 0.03835 =
0.03931 0.00189 -0.00104 -0.00070
N00K 5 0.691687 0.920045 0.671800 11.00000 0.03372 0.03856 =
0.03870 0.00292 0.00184 0.00187
N00L 5 1.301272 1.185601 0.882822 11.00000 0.04825 0.04598 =
0.04590 0.01001 -0.00634 -0.01104
N00M 5 0.300794 0.685788 0.617188 11.00000 0.05135 0.04852 =
0.04353 -0.00904 0.00508 -0.01371
N00N 5 0.800829 0.814828 0.617382 11.00000 0.05042 0.04882 =
0.04425 0.00838 0.00623 0.01185
N00O 5 0.800858 0.314294 0.882765 11.00000 0.05226 0.05043 =
0.04296 -0.01175 -0.00562 0.01159
N8 5 0.904735 0.379400 1.065233 11.00000 0.06007 0.06639 =
0.03862 0.00887 -0.00624 -0.00700
N9 5 0.404661 0.620747 0.434563 11.00000 0.06079 0.06816 =
0.03826 0.00988 0.00421 0.00701
N6 5 0.904989 0.879526 0.434825 11.00000 0.05784 0.06951 =
0.03843 -0.00793 0.00388 -0.00377
C00S 1 0.177279 0.591157 0.711869 11.00000 0.03202 0.04193 =
0.03275 -0.00402 -0.00606 0.00409
N7 5 1.404850 1.120315 1.065311 11.00000 0.05772 0.06887 =
0.03822 -0.00584 -0.00422 0.00828
C00U 1 1.177882 1.091451 0.788117 11.00000 0.03477 0.03939 =
0.03471 0.00620 0.00279 0.00799
C00V 1 0.677425 0.408960 0.788063 11.00000 0.03580 0.03953 =
0.03465 -0.00563 0.00577 -0.00489
C00W 1 0.779119 0.390203 0.947331 11.00000 0.04126 0.03552 =
0.03767 0.00567 -0.00123 0.00238
C00X 1 0.677955 0.908697 0.711794 11.00000 0.03393 0.04601 =
0.03297 0.00442 -0.00568 -0.00664
C00Y 1 0.745205 0.897093 0.593831 11.00000 0.03808 0.03898 =
0.03924 -0.00072 -0.00176 0.00240
C00Z 1 0.745329 0.397525 0.906173 11.00000 0.03967 0.03881 =
0.04046 0.00621 -0.00124 0.00055
C010 1 1.245021 1.102087 0.906084 11.00000 0.03844 0.04008 =
0.04210 -0.00139 -0.00240 0.00086
C011 1 0.779486 0.890748 0.552559 11.00000 0.03896 0.03945 =
0.03781 -0.00422 -0.00099 0.00031
C012 1 0.245786 0.602192 0.593910 11.00000 0.03943 0.04119 =
0.03791 0.00263 -0.00219 -0.00008
C013 1 1.248469 1.193972 0.773560 11.00000 0.03767 0.03670 =
0.04998 0.00181 0.00189 0.00085
C014 1 0.748691 0.805707 0.726368 11.00000 0.03855 0.03833 =
0.04830 0.00426 -0.00358 0.00006
C015 1 0.267473 0.669782 0.655518 11.00000 0.03821 0.04256 =
0.04446 -0.00480 -0.00008 -0.00177
C016 1 0.748643 0.305860 0.773534 11.00000 0.03827 0.04476 =
0.04686 0.00029 0.00299 -0.00065
C017 1 0.863111 0.382002 1.026994 11.00000 0.04307 0.05171 =
0.03681 0.00939 -0.00099 -0.00905
C018 1 0.279144 0.609800 0.552562 11.00000 0.04013 0.04024 =
0.03707 0.00369 -0.00336 0.00052
C019 1 1.279998 1.110118 0.947482 11.00000 0.04062 0.03815 =
0.03388 -0.00071 0.00164 -0.00082
C01A 1 0.218622 0.526520 0.526628 11.00000 0.05111 0.04697 =
0.03842 0.00598 -0.00068 -0.00827
AFIX 43
H01A 2 0.149550 0.466739 0.535810 11.00000 -1.20000
AFIX 0
C01B 1 1.267363 1.169778 0.844459 11.00000 0.03960 0.04217 =
0.04454 0.00657 0.00065 -0.00028
C01C 1 0.767506 0.330381 0.844661 11.00000 0.04167 0.04369 =
0.04025 -0.00726 -0.00126 -0.00030
C01D 1 0.599257 0.987883 0.737483 11.00000 0.04823 0.03927 =
0.04940 0.00232 -0.00324 0.00218
AFIX 43
H01D 2 0.548898 1.056675 0.728618 11.00000 -1.20000
AFIX 0
C01E 1 0.766914 0.830526 0.655405 11.00000 0.03648 0.04682 =
0.04092 0.01134 -0.00153 0.00167
C01F 1 1.362446 1.118060 1.027060 11.00000 0.04442 0.05142 =
0.03591 -0.01157 -0.00027 0.00984
C01G 1 0.718638 0.473364 0.973372 11.00000 0.04840 0.04224 =
0.04013 0.00499 -0.00091 0.01020
AFIX 43
H01G 2 0.649820 0.533259 0.964175 11.00000 -1.20000
AFIX 0
C01H 1 0.862782 0.881876 0.472947 11.00000 0.04258 0.05567 =
0.03851 -0.01312 0.00355 -0.01035
C01I 1 0.248577 0.694288 0.726264 11.00000 0.03815 0.04289 =
0.04411 -0.00187 -0.00454 -0.00023
C01J 1 0.362788 0.617973 0.473014 11.00000 0.04135 0.05394 =
0.04007 0.01137 0.00013 0.01468
C01K 1 1.218344 1.026764 0.973193 11.00000 0.04715 0.04996 =
0.04109 -0.00396 -0.00052 -0.00845
AFIX 43
H01K 2 1.148611 0.967469 0.963945 11.00000 -1.20000
AFIX 0
C01L 1 1.099350 1.011687 0.762573 11.00000 0.04777 0.03718 =
0.05323 0.00462 0.00401 -0.00145
AFIX 43
H01L 2 1.048934 0.943026 0.771534 11.00000 -1.20000
AFIX 0
C01M 1 0.881512 0.801133 0.537473 11.00000 0.04816 0.03925 =
0.04456 -0.00176 -0.00269 0.00387
AFIX 43
H01M 2 0.921975 0.743277 0.554140 11.00000 -1.20000
AFIX 0
C01N 1 0.422613 0.703513 0.499303 11.00000 0.04808 0.04022 =
0.05148 0.01169 0.00066 -0.00356
AFIX 43
H01N 2 0.491067 0.763851 0.490270 11.00000 -1.20000
AFIX 0
C01O 1 0.599802 0.487998 0.762581 11.00000 0.04641 0.04185 =
0.05256 -0.00109 0.00546 0.00298
AFIX 43
H01O 2 0.549750 0.556750 0.771577 11.00000 -1.20000
AFIX 0
C01P 1 0.881331 0.301423 0.962339 11.00000 0.05090 0.04287 =
0.04504 0.00102 -0.00052 0.00093
AFIX 43
H01P 2 0.922737 0.243879 0.945675 11.00000 -1.20000
AFIX 0
C01Q 1 0.381897 0.699161 0.537536 11.00000 0.05078 0.04409 =
0.04143 0.00174 0.00087 -0.00227
AFIX 43
H01Q 2 0.423044 0.756773 0.554205 11.00000 -1.20000
AFIX 0
C01R 1 1.257869 1.029745 1.011994 11.00000 0.05561 0.04947 =
0.03930 0.00410 0.00807 -0.00401
AFIX 43
H01R 2 1.214805 0.972490 1.028539 11.00000 -1.20000
AFIX 0
C01S 1 0.757421 0.970431 0.487921 11.00000 0.05435 0.05146 =
0.03581 0.00360 -0.00697 0.00344
AFIX 43
H01S 2 0.713754 1.027343 0.471336 11.00000 -1.20000
AFIX 0
C01T 1 1.381514 1.198943 0.962557 11.00000 0.05062 0.03731 =
0.04699 -0.00048 -0.00079 -0.00286
AFIX 43
H01T 2 1.422106 1.256847 0.945922 11.00000 -1.20000
AFIX 0
C01U 1 0.257685 0.529824 0.487893 11.00000 0.05480 0.04900 =
0.03903 -0.00106 -0.00714 -0.00520
AFIX 43
H01U 2 0.214068 0.473011 0.471264 11.00000 -1.20000
AFIX 0
C01V 1 1.422959 1.203434 1.000878 11.00000 0.04978 0.04192 =
0.05004 -0.00683 -0.00408 -0.00155
AFIX 43
H01V 2 1.491960 1.263494 1.009882 11.00000 -1.20000
AFIX 0
C01W 1 0.922012 0.296912 1.000799 11.00000 0.04847 0.04376 =
0.04996 0.01158 -0.00355 0.00415
AFIX 43
H01W 2 0.990034 0.236324 1.009820 11.00000 -1.20000
AFIX 0
C01X 1 0.922831 0.796511 0.499216 11.00000 0.05026 0.04620 =
0.04848 -0.01048 0.00437 0.00367
AFIX 43
H01X 2 0.991601 0.736273 0.490239 11.00000 -1.20000
AFIX 0
C01Y 1 0.747850 0.781289 0.765574 11.00000 0.05344 0.05403 =
0.04638 0.01478 -0.00980 -0.00214
AFIX 43
H01Y 2 0.796754 0.712601 0.774951 11.00000 -1.20000
AFIX 0
C01Z 1 0.099040 0.512325 0.737301 11.00000 0.04934 0.04005 =
0.05033 -0.00402 -0.00230 0.00199
AFIX 43
H01Z 2 0.048302 0.443820 0.728312 11.00000 -1.20000
AFIX 0
C020 1 0.600534 0.459606 0.723298 11.00000 0.05610 0.05944 =
0.03812 0.00858 -0.00320 -0.00294
AFIX 43
H020 2 0.549969 0.510304 0.705612 11.00000 -1.20000
AFIX 0
C021 1 0.718867 0.973439 0.526552 11.00000 0.04906 0.04855 =
0.03975 -0.00554 -0.00222 0.00911
AFIX 43
H021 2 0.649504 1.033074 0.535719 11.00000 -1.20000
AFIX 0
C022 1 1.248060 1.218481 0.734348 11.00000 0.05503 0.05816 =
0.04377 0.01592 0.01002 0.00580
AFIX 43
H022 2 1.297796 1.286863 0.724959 11.00000 -1.20000
AFIX 0
C023 1 0.247816 0.718609 0.765597 11.00000 0.05320 0.05235 =
0.04684 -0.01019 -0.01129 0.00375
AFIX 43
H023 2 0.297692 0.786857 0.775048 11.00000 -1.20000
AFIX 0
C024 1 0.748208 0.281181 0.734253 11.00000 0.05199 0.06001 =
0.04540 -0.01638 0.00934 -0.00242
AFIX 43
H024 2 0.797825 0.212866 0.724778 11.00000 -1.20000
AFIX 0
C025 1 0.600358 0.958611 0.776452 11.00000 0.05868 0.05822 =
0.03926 -0.00662 0.00322 -0.00460
AFIX 43
H025 2 0.548339 1.008901 0.794042 11.00000 -1.20000
AFIX 0
C026 1 0.756808 0.470151 1.012023 11.00000 0.05335 0.05246 =
0.04167 -0.00167 0.00673 0.00577
AFIX 43
H026 2 0.712276 0.526643 1.028644 11.00000 -1.20000
AFIX 0
C027 1 1.100951 1.040548 0.723522 11.00000 0.05809 0.05556 =
0.04162 -0.00655 -0.00478 0.00361
AFIX 43
H027 2 1.050498 0.989649 0.705882 11.00000 -1.20000
AFIX 0
C028 1 0.675208 0.858263 0.790177 11.00000 0.05964 0.06111 =
0.03933 0.00606 -0.00528 -0.00758
AFIX 43
H028 2 0.675883 0.843124 0.816739 11.00000 -1.20000
AFIX 0
C029 1 0.100426 0.540785 0.776520 11.00000 0.05959 0.05551 =
0.04113 0.01036 0.00339 0.00329
AFIX 43
H029 2 0.050219 0.489839 0.794187 11.00000 -1.20000
AFIX 0
C02A 1 1.174683 1.142052 0.709872 11.00000 0.05903 0.06398 =
0.04126 0.00323 0.00275 0.00596
AFIX 43
H02A 2 1.173697 1.157940 0.683358 11.00000 -1.20000
AFIX 0
C02B 1 0.674738 0.357821 0.710105 11.00000 0.05737 0.06559 =
0.04121 -0.00592 0.00268 -0.00246
AFIX 43
H02U 2 0.673832 0.341766 0.683602 11.00000 -1.20000
AFIX 0
C02C 1 0.174191 0.642458 0.789928 11.00000 0.05783 0.06327 =
0.04042 -0.00536 -0.00470 0.00848
AFIX 43
H02H 2 0.172912 0.658645 0.816422 11.00000 -1.20000
AFIX 0
C02D 1 0.343036 0.531808 0.408001 11.00000 0.08159 0.10686 =
0.03422 0.00059 -0.00272 0.00531
AFIX 137
H02I 2 0.375401 0.455219 0.417131 11.00000 -1.50000
H02J 2 0.389655 0.544924 0.382651 11.00000 -1.50000
H02K 2 0.223203 0.536323 0.406614 11.00000 -1.50000
AFIX 0
C02E 1 1.343410 1.032431 1.091838 11.00000 0.08269 0.11317 =
0.03561 -0.00227 0.00085 0.00782
AFIX 137
H02B 2 1.223260 1.032818 1.091636 11.00000 -1.50000
H02C 2 1.382750 1.049556 1.117586 11.00000 -1.50000
H02D 2 1.383219 0.956268 1.083995 11.00000 -1.50000
AFIX 0
C02F 1 0.513947 0.711948 0.419525 11.00000 0.08281 0.08178 =
0.05258 0.01680 0.02305 0.00683
AFIX 137
H02L 2 0.465409 0.787800 0.424532 11.00000 -1.50000
H02M 2 0.527768 0.701572 0.392022 11.00000 -1.50000
H02N 2 0.621026 0.706859 0.432066 11.00000 -1.50000
AFIX 0
C02G 1 1.013979 0.287715 1.080518 11.00000 0.08631 0.08595 =
0.05208 0.02235 -0.02408 -0.01207
AFIX 137
H02V 2 0.961834 0.212244 1.077093 11.00000 -1.50000
H02W 2 1.033374 0.301328 1.107683 11.00000 -1.50000
H02X 2 1.118723 0.289152 1.066851 11.00000 -1.50000
AFIX 0
C02H 1 0.842467 0.467061 1.092134 11.00000 0.07861 0.11089 =
0.04204 -0.00151 -0.00152 -0.00701
AFIX 137
H02Y 2 0.865362 0.544327 1.082121 11.00000 -1.50000
H 2 0.896851 0.457611 1.116815 11.00000 -1.50000
HA 2 0.723885 0.457391 1.095312 11.00000 -1.50000
AFIX 0
B3 3 0.138473 0.474055 0.646357 11.00000 0.05607 0.04625 =
0.04134 -0.00075 0.00051 -0.01056
C02J 1 1.514266 1.211641 1.080701 11.00000 0.08083 0.08618 =
0.05615 -0.02273 -0.02871 0.00912
AFIX 137
H02E 2 1.620929 1.207718 1.067916 11.00000 -1.50000
H02F 2 1.529193 1.199919 1.108113 11.00000 -1.50000
H02G 2 1.464821 1.287503 1.076221 11.00000 -1.50000
AFIX 0
B02K 3 0.638038 1.025752 0.646265 11.00000 0.06048 0.04466 =
0.03834 0.00798 0.00055 0.00964
B02L 3 1.137607 0.974685 0.853348 11.00000 0.06038 0.04423 =
0.03891 0.00481 -0.00241 -0.00746
C02M 1 1.014348 0.788045 0.419524 11.00000 0.08341 0.08221 =
0.05547 -0.01984 0.02647 -0.01050
AFIX 137
H02O 2 1.120819 0.791807 0.432390 11.00000 -1.50000
H02P 2 1.029746 0.799739 0.392123 11.00000 -1.50000
H02Q 2 0.964598 0.712260 0.423968 11.00000 -1.50000
AFIX 0
C02N 1 0.843557 0.966893 0.407806 11.00000 0.07769 0.11029 =
0.04397 -0.00269 -0.00330 -0.00731
AFIX 137
H02R 2 0.724894 0.957677 0.404655 11.00000 -1.50000
H02S 2 0.897861 0.956806 0.383139 11.00000 -1.50000
H02T 2 0.867115 1.044225 0.417679 11.00000 -1.50000
AFIX 0
C02O 1 0.637255 0.526042 0.853438 11.00000 0.08300 0.06883 =
0.05374 -0.01007 0.00016 0.01280
HKLF 4
REM 221012sunq1_0m_a.res in P-1
REM R1 = 0.0731 for 7092 Fo > 4sig(Fo) and 0.1473 for all 13604 data
REM 873 parameters refined using 0 restraints
END
WGHT 0.0716 2.4961
REM Highest difference peak 0.825, deepest hole -0.363, 1-sigma level 0.058
Q1 1 1.0786 0.9388 0.8277 11.00000 0.05 0.83
Q2 1 0.5711 1.0535 0.6735 11.00000 0.05 0.79
Q3 1 0.0772 0.4407 0.6745 11.00000 0.05 0.77
Q4 1 0.5725 0.5583 0.8257 11.00000 0.05 0.75
Q5 1 1.2533 1.3553 0.8452 11.00000 0.05 0.36
Q6 1 0.4821 0.7427 0.6590 11.00000 0.05 0.34
Q7 1 0.6898 0.1471 0.8448 11.00000 0.05 0.32
Q8 1 0.7002 0.6504 0.6557 11.00000 0.05 0.31
Q9 1 0.8017 0.7776 0.6686 11.00000 0.05 0.31
Q10 1 0.4580 0.9828 0.6465 11.00000 0.05 0.30
Q11 1 1.4787 1.2539 0.8445 11.00000 0.05 0.28
Q12 1 0.1713 0.8353 0.6484 11.00000 0.05 0.27
Q13 1 0.3164 0.7587 0.6077 11.00000 0.05 0.27
Q14 1 0.9577 0.7521 0.6605 11.00000 0.05 0.27
Q15 1 0.9605 0.2439 0.8353 11.00000 0.05 0.26
Q16 1 -0.0279 0.5030 0.6412 11.00000 0.05 0.26
Q17 1 0.9754 1.0126 0.8562 11.00000 0.05 0.25
Q18 1 1.2979 1.2571 0.8464 11.00000 0.05 0.25
Q19 1 1.3203 1.2338 0.8986 11.00000 0.05 0.25
Q20 1 0.8173 0.7624 0.6004 11.00000 0.05 0.25
Q21 1 0.6189 0.9735 0.7107 11.00000 0.05 0.24
Q22 1 0.8611 0.3658 1.0427 11.00000 0.05 0.24
Q23 1 0.4800 0.5767 0.8529 11.00000 0.05 0.23
Q24 1 0.4667 0.4806 0.8578 11.00000 0.05 0.23
Q25 1 0.6455 0.9464 0.6463 11.00000 0.05 0.22
Q26 1 0.2759 0.4608 0.4155 11.00000 0.05 0.22
Q27 1 0.9206 0.8999 0.4560 11.00000 0.05 0.22
Q28 1 1.4186 1.1695 0.9844 11.00000 0.05 0.22
Q29 1 1.1538 1.0452 0.8540 11.00000 0.05 0.21
Q30 1 0.2370 0.8571 0.6522 11.00000 0.05 0.21
Q31 1 1.2797 1.2222 0.8703 11.00000 0.05 0.21
Q32 1 0.9795 0.9169 0.8524 11.00000 0.05 0.21
Q33 1 0.7994 0.6603 0.6615 11.00000 0.05 0.21
Q34 1 0.2177 0.5390 0.5074 11.00000 0.05 0.21
Q35 1 0.7798 0.3382 0.9544 11.00000 0.05 0.21
Q36 1 0.4140 0.6119 0.4569 11.00000 0.05 0.21
Q37 1 0.2994 0.8440 0.6678 11.00000 0.05 0.21
Q38 1 0.6845 0.8444 0.7256 11.00000 0.05 0.21
Q39 1 0.2546 0.8410 0.6619 11.00000 0.05 0.21
Q40 1 1.2416 1.1179 0.9284 11.00000 0.05 0.21
Q41 1 0.8224 0.4399 1.0217 11.00000 0.05 0.21
Q42 1 0.2801 0.5987 0.4765 11.00000 0.05 0.20
Q43 1 1.2319 1.1225 0.7812 11.00000 0.05 0.20
Q44 1 0.8187 0.3386 1.0586 11.00000 0.05 0.20
Q45 1 0.8197 0.9236 0.3809 11.00000 0.05 0.20
Q46 1 1.2367 1.0184 0.9946 11.00000 0.05 0.20
Q47 1 0.6763 0.4828 1.0234 11.00000 0.05 0.20
Q48 1 1.2578 0.9801 1.0866 11.00000 0.05 0.20
Q49 1 0.8343 0.2530 0.8976 11.00000 0.05 0.19
Q50 1 1.1641 0.7687 0.3671 11.00000 0.05 0.19
Q51 1 0.3513 0.6775 0.4742 11.00000 0.05 0.19
Q52 1 1.2554 1.2416 0.7849 11.00000 0.05 0.19
Q53 1 0.7949 0.2857 0.7880 11.00000 0.05 0.19
Q54 1 -0.0606 0.4359 0.6546 11.00000 0.05 0.19
Q55 1 0.9053 0.1649 0.8315 11.00000 0.05 0.19
Q56 1 1.1041 0.1960 1.1292 11.00000 0.05 0.19
Q57 1 0.7307 0.3418 0.7789 11.00000 0.05 0.19
Q58 1 1.1224 1.0390 0.8381 11.00000 0.05 0.19
Q59 1 0.3094 0.6246 0.6059 11.00000 0.05 0.19
Q60 1 0.5595 0.6600 0.3995 11.00000 0.05 0.19
Q61 1 0.7750 1.0171 0.4151 11.00000 0.05 0.19
Q62 1 0.2788 0.6690 0.5451 11.00000 0.05 0.19
Q63 1 0.7163 0.9503 0.5063 11.00000 0.05 0.19
Q64 1 1.0737 0.7595 0.4942 11.00000 0.05 0.19
Q65 1 0.2729 0.7043 0.7449 11.00000 0.05 0.19
Q66 1 0.9621 0.2538 1.1054 11.00000 0.05 0.19
Q67 1 0.9665 0.8549 0.4301 11.00000 0.05 0.18
Q68 1 0.2780 0.4767 0.5051 11.00000 0.05 0.18
Q69 1 1.1893 1.0166 1.0283 11.00000 0.05 0.18
Q70 1 1.0898 1.0164 0.7091 11.00000 0.05 0.18
Q71 1 1.2970 1.1763 0.7547 11.00000 0.05 0.18
Q72 1 1.4466 1.2402 1.0835 11.00000 0.05 0.18
Q73 1 1.4971 1.1398 1.0937 11.00000 0.05 0.18
Q74 1 0.5660 0.5198 0.9638 11.00000 0.05 0.18
Q75 1 0.1666 0.5604 0.6503 11.00000 0.05 0.18
Q76 1 0.6051 0.5176 0.9148 11.00000 0.05 0.18
Q77 1 0.3765 0.6601 0.4431 11.00000 0.05 0.18
Q78 1 1.4070 1.1155 1.0408 11.00000 0.05 0.18
Q79 1 0.2779 0.6531 0.7262 11.00000 0.05 0.18
Q80 1 0.6156 0.4527 0.7469 11.00000 0.05 0.17
Q81 1 0.8558 0.4190 1.0759 11.00000 0.05 0.17
Q82 1 0.7859 0.2881 0.8654 11.00000 0.05 0.17
Q83 1 1.2239 1.1661 0.8918 11.00000 0.05 0.17
Q84 1 1.1568 1.0390 0.7800 11.00000 0.05 0.17
Q85 1 0.4867 0.7741 0.4025 11.00000 0.05 0.17
Q86 1 0.8170 0.8417 0.5492 11.00000 0.05 0.17
Q87 1 0.3433 0.7098 0.5934 11.00000 0.05 0.17
Q88 1 1.3422 1.0564 1.0154 11.00000 0.05 0.17
Q89 1 0.1016 0.4912 0.7605 11.00000 0.05 0.17
Q90 1 0.2476 0.7474 0.7166 11.00000 0.05 0.17
Q91 1 1.3580 1.1555 1.0483 11.00000 0.05 0.17
Q92 1 0.9262 0.4010 1.0276 11.00000 0.05 0.17
Q93 1 0.7404 0.2911 0.7580 11.00000 0.05 0.17
Q94 1 0.8584 0.7640 0.5176 11.00000 0.05 0.17
Q95 1 0.2948 0.6063 0.5706 11.00000 0.05 0.17
Q96 1 1.2885 0.9200 1.0758 11.00000 0.05 0.17
Q97 1 0.6931 0.3581 0.8352 11.00000 0.05 0.17
Q98 1 0.6765 0.4223 0.8584 11.00000 0.05 0.17
Q99 1 0.7962 0.8121 0.7455 11.00000 0.05 0.17
;
_shelx_res_checksum 47805
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
S2 S 1.32870(16) 1.27778(11) 0.81195(3) 0.0569(3) Uani 1 1 d . . . . .
S1 S 0.32837(16) 0.77781(11) 0.68803(3) 0.0569(3) Uani 1 1 d . . . . .
S4 S 0.82837(16) 0.72212(10) 0.68802(3) 0.0566(3) Uani 1 1 d . . . . .
S3 S 0.82852(16) 0.22224(10) 0.81199(3) 0.0565(3) Uani 1 1 d . . . . .
O5 O 0.6605(4) 0.9902(2) 0.60557(8) 0.0512(8) Uani 1 1 d . . . . .
O2 O 0.1602(4) 0.5102(2) 0.60550(8) 0.0499(7) Uani 1 1 d . . . . .
O1 O 0.6606(4) 0.4896(2) 0.89454(7) 0.0500(7) Uani 1 1 d . . . . .
O4 O 1.1606(4) 1.0101(2) 0.89443(8) 0.0515(8) Uani 1 1 d . . . . .
F8 F 0.4760(4) 0.5548(3) 0.84707(8) 0.0837(10) Uani 1 1 d . . . . .
F3 F 0.7408(4) 1.1198(2) 0.65401(8) 0.0812(9) Uani 1 1 d . . . . .
F4 F 0.4775(4) 1.0552(3) 0.65292(8) 0.0838(10) Uani 1 1 d . . . . .
F6 F 0.9772(4) 0.9448(3) 0.84701(8) 0.0856(10) Uani 1 1 d . . . . .
F5 F 1.2420(4) 0.8802(2) 0.84590(8) 0.0825(10) Uani 1 1 d . . . . .
F7 F 0.7422(4) 0.6204(2) 0.84580(8) 0.0826(10) Uani 1 1 d . . . . .
F2 F 0.2415(4) 0.3799(2) 0.65406(8) 0.0813(10) Uani 1 1 d . . . . .
F1 F -0.0223(4) 0.4447(3) 0.65305(8) 0.0846(10) Uani 1 1 d . . . . .
N00H N 0.6914(4) 0.4196(3) 0.82823(9) 0.0366(7) Uani 1 1 d . . . . .
N00I N 0.1918(4) 0.5799(3) 0.67167(9) 0.0378(7) Uani 1 1 d . . . . .
N00J N 1.1924(4) 1.0801(3) 0.82822(9) 0.0386(8) Uani 1 1 d . . . . .
N00K N 0.6917(4) 0.9200(3) 0.67180(9) 0.0370(7) Uani 1 1 d . . . . .
N00L N 1.3013(4) 1.1856(3) 0.88282(10) 0.0467(8) Uani 1 1 d . . . . .
N00M N 0.3008(4) 0.6858(3) 0.61719(10) 0.0478(9) Uani 1 1 d . . . . .
N00N N 0.8008(4) 0.8148(3) 0.61738(10) 0.0478(9) Uani 1 1 d . . . . .
N00O N 0.8009(4) 0.3143(3) 0.88276(10) 0.0486(9) Uani 1 1 d . . . . .
N8 N 0.9047(5) 0.3794(3) 1.06523(10) 0.0550(10) Uani 1 1 d . . . . .
N9 N 0.4047(5) 0.6207(3) 0.43456(10) 0.0557(10) Uani 1 1 d . . . . .
N6 N 0.9050(5) 0.8795(3) 0.43483(10) 0.0553(10) Uani 1 1 d . . . . .
C00S C 0.1773(5) 0.5912(3) 0.71187(10) 0.0356(9) Uani 1 1 d . . . . .
N7 N 1.4049(5) 1.1203(3) 1.06531(10) 0.0549(10) Uani 1 1 d . . . . .
C00U C 1.1779(5) 1.0915(3) 0.78812(11) 0.0363(9) Uani 1 1 d . . . . .
C00V C 0.6774(5) 0.4090(3) 0.78806(11) 0.0367(9) Uani 1 1 d . . . . .
C00W C 0.7791(5) 0.3902(3) 0.94733(11) 0.0381(9) Uani 1 1 d . . . . .
C00X C 0.6780(5) 0.9087(3) 0.71179(11) 0.0376(9) Uani 1 1 d . . . . .
C00Y C 0.7452(5) 0.8971(3) 0.59383(11) 0.0388(9) Uani 1 1 d . . . . .
C00Z C 0.7453(5) 0.3975(3) 0.90617(11) 0.0396(9) Uani 1 1 d . . . . .
C010 C 1.2450(5) 1.1021(3) 0.90608(11) 0.0402(9) Uani 1 1 d . . . . .
C011 C 0.7795(5) 0.8907(3) 0.55256(11) 0.0387(9) Uani 1 1 d . . . . .
C012 C 0.2458(5) 0.6022(3) 0.59391(11) 0.0395(9) Uani 1 1 d . . . . .
C013 C 1.2485(5) 1.1940(3) 0.77356(12) 0.0415(9) Uani 1 1 d . . . . .
C014 C 0.7487(5) 0.8057(3) 0.72637(12) 0.0417(9) Uani 1 1 d . . . . .
C015 C 0.2675(5) 0.6698(4) 0.65552(12) 0.0417(9) Uani 1 1 d . . . . .
C016 C 0.7486(5) 0.3059(4) 0.77353(12) 0.0433(10) Uani 1 1 d . . . . .
C017 C 0.8631(5) 0.3820(4) 1.02699(11) 0.0439(10) Uani 1 1 d . . . . .
C018 C 0.2791(5) 0.6098(3) 0.55256(11) 0.0391(9) Uani 1 1 d . . . . .
C019 C 1.2800(5) 1.1101(3) 0.94748(11) 0.0375(9) Uani 1 1 d . . . . .
C01A C 0.2186(5) 0.5265(4) 0.52663(11) 0.0455(10) Uani 1 1 d . . . . .
H01A H 0.149550 0.466739 0.535810 0.055 Uiso 1 1 calc R . . . .
C01B C 1.2674(5) 1.1698(4) 0.84446(12) 0.0421(10) Uani 1 1 d . . . . .
C01C C 0.7675(5) 0.3304(4) 0.84466(11) 0.0419(10) Uani 1 1 d . . . . .
C01D C 0.5993(5) 0.9879(4) 0.73748(12) 0.0456(10) Uani 1 1 d . . . . .
H01D H 0.548898 1.056675 0.728618 0.055 Uiso 1 1 calc R . . . .
C01E C 0.7669(5) 0.8305(4) 0.65541(12) 0.0414(9) Uani 1 1 d . . . . .
C01F C 1.3624(5) 1.1181(4) 1.02706(11) 0.0439(10) Uani 1 1 d . . . . .
C01G C 0.7186(5) 0.4734(4) 0.97337(11) 0.0436(10) Uani 1 1 d . . . . .
H01G H 0.649820 0.533259 0.964175 0.052 Uiso 1 1 calc R . . . .
C01H C 0.8628(5) 0.8819(4) 0.47295(12) 0.0456(10) Uani 1 1 d . . . . .
C01I C 0.2486(5) 0.6943(4) 0.72626(12) 0.0417(9) Uani 1 1 d . . . . .
C01J C 0.3628(5) 0.6180(4) 0.47301(12) 0.0451(10) Uani 1 1 d . . . . .
C01K C 1.2183(5) 1.0268(4) 0.97319(12) 0.0461(10) Uani 1 1 d . . . . .
H01K H 1.148611 0.967469 0.963945 0.055 Uiso 1 1 calc R . . . .
C01L C 1.0993(5) 1.0117(4) 0.76257(12) 0.0461(10) Uani 1 1 d . . . . .
H01L H 1.048934 0.943026 0.771534 0.055 Uiso 1 1 calc R . . . .
C01M C 0.8815(5) 0.8011(4) 0.53747(12) 0.0440(10) Uani 1 1 d . . . . .
H01M H 0.921975 0.743277 0.554140 0.053 Uiso 1 1 calc R . . . .
C01N C 0.4226(5) 0.7035(4) 0.49930(12) 0.0466(10) Uani 1 1 d . . . . .
H01N H 0.491067 0.763851 0.490270 0.056 Uiso 1 1 calc R . . . .
C01O C 0.5998(5) 0.4880(4) 0.76258(12) 0.0469(10) Uani 1 1 d . . . . .
H01O H 0.549750 0.556750 0.771577 0.056 Uiso 1 1 calc R . . . .
C01P C 0.8813(5) 0.3014(4) 0.96234(12) 0.0463(10) Uani 1 1 d . . . . .
H01P H 0.922737 0.243879 0.945675 0.056 Uiso 1 1 calc R . . . .
C01Q C 0.3819(5) 0.6992(4) 0.53754(12) 0.0454(10) Uani 1 1 d . . . . .
H01Q H 0.423044 0.756773 0.554205 0.055 Uiso 1 1 calc R . . . .
C01R C 1.2579(5) 1.0297(4) 1.01199(12) 0.0481(10) Uani 1 1 d . . . . .
H01R H 1.214805 0.972490 1.028539 0.058 Uiso 1 1 calc R . . . .
C01S C 0.7574(5) 0.9704(4) 0.48792(11) 0.0472(10) Uani 1 1 d . . . . .
H01S H 0.713754 1.027343 0.471336 0.057 Uiso 1 1 calc R . . . .
C01T C 1.3815(5) 1.1989(4) 0.96256(12) 0.0450(10) Uani 1 1 d . . . . .
H01T H 1.422106 1.256847 0.945922 0.054 Uiso 1 1 calc R . . . .
C01U C 0.2577(5) 0.5298(4) 0.48789(12) 0.0476(10) Uani 1 1 d . . . . .
H01U H 0.214068 0.473011 0.471264 0.057 Uiso 1 1 calc R . . . .
C01V C 1.4230(5) 1.2034(4) 1.00088(12) 0.0472(10) Uani 1 1 d . . . . .
H01V H 1.491960 1.263494 1.009882 0.057 Uiso 1 1 calc R . . . .
C01W C 0.9220(5) 0.2969(4) 1.00080(12) 0.0474(10) Uani 1 1 d . . . . .
H01W H 0.990034 0.236324 1.009820 0.057 Uiso 1 1 calc R . . . .
C01X C 0.9228(5) 0.7965(4) 0.49922(12) 0.0483(11) Uani 1 1 d . . . . .
H01X H 0.991601 0.736273 0.490239 0.058 Uiso 1 1 calc R . . . .
C01Y C 0.7478(5) 0.7813(4) 0.76557(12) 0.0513(11) Uani 1 1 d . . . . .
H01Y H 0.796754 0.712601 0.774951 0.062 Uiso 1 1 calc R . . . .
C01Z C 0.0990(5) 0.5123(4) 0.73730(12) 0.0466(10) Uani 1 1 d . . . . .
H01Z H 0.048302 0.443820 0.728312 0.056 Uiso 1 1 calc R . . . .
C020 C 0.6005(6) 0.4596(4) 0.72330(12) 0.0512(11) Uani 1 1 d . . . . .
H020 H 0.549969 0.510304 0.705612 0.061 Uiso 1 1 calc R . . . .
C021 C 0.7189(5) 0.9734(4) 0.52655(11) 0.0458(10) Uani 1 1 d . . . . .
H021 H 0.649504 1.033074 0.535719 0.055 Uiso 1 1 calc R . . . .
C022 C 1.2481(6) 1.2185(4) 0.73435(12) 0.0523(11) Uani 1 1 d . . . . .
H022 H 1.297796 1.286863 0.724959 0.063 Uiso 1 1 calc R . . . .
C023 C 0.2478(5) 0.7186(4) 0.76560(12) 0.0508(11) Uani 1 1 d . . . . .
H023 H 0.297692 0.786857 0.775048 0.061 Uiso 1 1 calc R . . . .
C024 C 0.7482(5) 0.2812(4) 0.73425(13) 0.0525(11) Uani 1 1 d . . . . .
H024 H 0.797825 0.212866 0.724778 0.063 Uiso 1 1 calc R . . . .
C025 C 0.6004(6) 0.9586(4) 0.77645(12) 0.0521(11) Uani 1 1 d . . . . .
H025 H 0.548339 1.008901 0.794042 0.062 Uiso 1 1 calc R . . . .
C026 C 0.7568(5) 0.4702(4) 1.01202(12) 0.0492(11) Uani 1 1 d . . . . .
H026 H 0.712276 0.526643 1.028644 0.059 Uiso 1 1 calc R . . . .
C027 C 1.1010(6) 1.0405(4) 0.72352(12) 0.0518(11) Uani 1 1 d . . . . .
H027 H 1.050498 0.989649 0.705882 0.062 Uiso 1 1 calc R . . . .
C028 C 0.6752(6) 0.8583(4) 0.79018(13) 0.0534(11) Uani 1 1 d . . . . .
H028 H 0.675883 0.843124 0.816739 0.064 Uiso 1 1 calc R . . . .
C029 C 0.1004(6) 0.5408(4) 0.77652(12) 0.0521(11) Uani 1 1 d . . . . .
H029 H 0.050219 0.489839 0.794187 0.062 Uiso 1 1 calc R . . . .
C02A C 1.1747(6) 1.1421(4) 0.70987(13) 0.0548(12) Uani 1 1 d . . . . .
H02A H 1.173697 1.157940 0.683358 0.066 Uiso 1 1 calc R . . . .
C02B C 0.6747(6) 0.3578(4) 0.71011(13) 0.0547(12) Uani 1 1 d . . . . .
H02U H 0.673832 0.341766 0.683602 0.066 Uiso 1 1 calc R . . . .
C02C C 0.1742(6) 0.6425(4) 0.78993(13) 0.0538(12) Uani 1 1 d . . . . .
H02H H 0.172912 0.658645 0.816422 0.065 Uiso 1 1 calc R . . . .
C02D C 0.3430(7) 0.5318(5) 0.40800(13) 0.0742(16) Uani 1 1 d . . . . .
H02I H 0.375401 0.455219 0.417131 0.111 Uiso 1 1 calc GR . . . .
H02J H 0.389655 0.544924 0.382651 0.111 Uiso 1 1 calc GR . . . .
H02K H 0.223203 0.536323 0.406614 0.111 Uiso 1 1 calc GR . . . .
C02E C 1.3434(7) 1.0324(5) 1.09184(14) 0.0772(16) Uani 1 1 d . . . . .
H02B H 1.223260 1.032818 1.091636 0.116 Uiso 1 1 calc GR . . . .
H02C H 1.382750 1.049556 1.117586 0.116 Uiso 1 1 calc GR . . . .
H02D H 1.383219 0.956268 1.083995 0.116 Uiso 1 1 calc GR . . . .
C02F C 0.5139(7) 0.7119(5) 0.41953(14) 0.0724(15) Uani 1 1 d . . . . .
H02L H 0.465409 0.787800 0.424532 0.109 Uiso 1 1 calc GR . . . .
H02M H 0.527768 0.701572 0.392022 0.109 Uiso 1 1 calc GR . . . .
H02N H 0.621026 0.706859 0.432066 0.109 Uiso 1 1 calc GR . . . .
C02G C 1.0140(7) 0.2877(5) 1.08052(14) 0.0748(16) Uani 1 1 d . . . . .
H02V H 0.961834 0.212244 1.077093 0.112 Uiso 1 1 calc GR . . . .
H02W H 1.033374 0.301328 1.107683 0.112 Uiso 1 1 calc GR . . . .
H02X H 1.118723 0.289152 1.066851 0.112 Uiso 1 1 calc GR . . . .
C02H C 0.8425(7) 0.4671(5) 1.09213(14) 0.0772(16) Uani 1 1 d . . . . .
H02Y H 0.865362 0.544327 1.082121 0.116 Uiso 1 1 calc GR . . . .
H H 0.896851 0.457611 1.116815 0.116 Uiso 1 1 calc GR . . . .
HA H 0.723885 0.457391 1.095312 0.116 Uiso 1 1 calc GR . . . .
B3 B 0.1385(7) 0.4741(5) 0.64636(14) 0.0479(12) Uani 1 1 d . . . . .
C02J C 1.5143(7) 1.2116(5) 1.08070(14) 0.0744(16) Uani 1 1 d . . . . .
H02E H 1.620929 1.207718 1.067916 0.112 Uiso 1 1 calc GR . . . .
H02F H 1.529193 1.199919 1.108113 0.112 Uiso 1 1 calc GR . . . .
H02G H 1.464821 1.287503 1.076221 0.112 Uiso 1 1 calc GR . . . .
B02K B 0.6380(7) 1.0258(5) 0.64626(14) 0.0478(12) Uani 1 1 d . . . . .
B02L B 1.1376(7) 0.9747(4) 0.85335(14) 0.0478(12) Uani 1 1 d . . . . .
C02M C 1.0143(7) 0.7880(5) 0.41952(15) 0.0737(15) Uani 1 1 d . . . . .
H02O H 1.120819 0.791807 0.432390 0.111 Uiso 1 1 calc GR . . . .
H02P H 1.029746 0.799739 0.392123 0.111 Uiso 1 1 calc GR . . . .
H02Q H 0.964598 0.712260 0.423968 0.111 Uiso 1 1 calc GR . . . .
C02N C 0.8436(7) 0.9669(5) 0.40781(14) 0.0773(16) Uani 1 1 d . . . . .
H02R H 0.724894 0.957677 0.404655 0.116 Uiso 1 1 calc GR . . . .
H02S H 0.897861 0.956806 0.383139 0.116 Uiso 1 1 calc GR . . . .
H02T H 0.867115 1.044225 0.417679 0.116 Uiso 1 1 calc GR . . . .
C02O C 0.6373(7) 0.5260(5) 0.85344(15) 0.0685(14) 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
S2 0.0671(8) 0.0525(7) 0.0512(7) 0.0106(5) -0.0029(6) -0.0210(6)
S1 0.0666(8) 0.0534(7) 0.0506(7) -0.0098(5) 0.0022(6) -0.0215(6)
S4 0.0687(8) 0.0508(7) 0.0504(7) 0.0111(5) 0.0017(6) 0.0230(6)
S3 0.0679(8) 0.0516(7) 0.0501(7) -0.0095(5) -0.0027(6) 0.0226(6)
O5 0.072(2) 0.0491(18) 0.0329(15) 0.0003(12) -0.0030(13) 0.0201(15)
O2 0.070(2) 0.0453(18) 0.0340(15) 0.0006(12) -0.0018(13) -0.0181(14)
O1 0.069(2) 0.0496(18) 0.0308(15) 0.0012(12) -0.0001(13) 0.0188(15)
O4 0.072(2) 0.0460(18) 0.0365(16) -0.0004(13) 0.0016(14) -0.0206(15)
F8 0.078(2) 0.109(3) 0.0639(19) -0.0227(16) -0.0229(15) 0.0561(19)
F3 0.147(3) 0.0457(17) 0.0509(17) 0.0001(13) 0.0044(17) -0.0174(17)
F4 0.083(2) 0.104(2) 0.0640(19) 0.0214(16) 0.0218(15) 0.0537(18)
F6 0.084(2) 0.107(3) 0.0657(19) 0.0229(16) -0.0229(16) -0.0565(18)
F5 0.147(3) 0.0458(17) 0.0545(18) 0.0012(13) -0.0052(17) 0.0216(17)
F7 0.149(3) 0.0440(17) 0.0546(18) 0.0015(13) -0.0078(17) -0.0230(17)
F2 0.147(3) 0.0424(16) 0.0541(17) 0.0000(13) 0.0062(17) 0.0170(17)
F1 0.086(2) 0.104(2) 0.0644(19) -0.0213(16) 0.0216(16) -0.0543(18)
N00H 0.0351(18) 0.0379(19) 0.0370(18) -0.0028(14) -0.0004(14) 0.0028(14)
N00I 0.0355(18) 0.0381(19) 0.0397(19) 0.0009(14) 0.0004(14) -0.0018(14)
N00J 0.0381(19) 0.0384(19) 0.0393(19) 0.0019(14) -0.0010(14) -0.0007(14)
N00K 0.0337(18) 0.0386(19) 0.0387(19) 0.0029(14) 0.0018(14) 0.0019(14)
N00L 0.048(2) 0.046(2) 0.046(2) 0.0100(16) -0.0063(16) -0.0110(16)
N00M 0.051(2) 0.049(2) 0.044(2) -0.0090(16) 0.0051(16) -0.0137(16)
N00N 0.050(2) 0.049(2) 0.044(2) 0.0084(16) 0.0062(16) 0.0118(17)
N00O 0.052(2) 0.050(2) 0.043(2) -0.0117(16) -0.0056(16) 0.0116(17)
N8 0.060(2) 0.066(3) 0.039(2) 0.0089(18) -0.0062(17) -0.0070(19)
N9 0.061(2) 0.068(3) 0.038(2) 0.0099(18) 0.0042(17) 0.007(2)
N6 0.058(2) 0.070(3) 0.038(2) -0.0079(18) 0.0039(17) -0.0038(19)
C00S 0.032(2) 0.042(2) 0.033(2) -0.0040(17) -0.0061(16) 0.0041(17)
N7 0.058(2) 0.069(3) 0.038(2) -0.0058(18) -0.0042(17) 0.0083(19)
C00U 0.035(2) 0.039(2) 0.035(2) 0.0062(17) 0.0028(16) 0.0080(17)
C00V 0.036(2) 0.040(2) 0.035(2) -0.0056(17) 0.0058(16) -0.0049(17)
C00W 0.041(2) 0.036(2) 0.038(2) 0.0057(17) -0.0012(17) 0.0024(17)
C00X 0.034(2) 0.046(2) 0.033(2) 0.0044(17) -0.0057(16) -0.0066(17)
C00Y 0.038(2) 0.039(2) 0.039(2) -0.0007(18) -0.0018(17) 0.0024(17)
C00Z 0.040(2) 0.039(2) 0.040(2) 0.0062(18) -0.0012(18) 0.0005(18)
C010 0.038(2) 0.040(2) 0.042(2) -0.0014(18) -0.0024(18) 0.0009(18)
C011 0.039(2) 0.039(2) 0.038(2) -0.0042(17) -0.0010(17) 0.0003(17)
C012 0.039(2) 0.041(2) 0.038(2) 0.0026(18) -0.0022(17) -0.0001(18)
C013 0.038(2) 0.037(2) 0.050(2) 0.0018(18) 0.0019(18) 0.0009(17)
C014 0.039(2) 0.038(2) 0.048(2) 0.0043(18) -0.0036(18) 0.0001(17)
C015 0.038(2) 0.043(2) 0.044(2) -0.0048(18) -0.0001(18) -0.0018(18)
C016 0.038(2) 0.045(2) 0.047(2) 0.0003(19) 0.0030(18) -0.0006(18)
C017 0.043(2) 0.052(3) 0.037(2) 0.0094(19) -0.0010(18) -0.0091(19)
C018 0.040(2) 0.040(2) 0.037(2) 0.0037(17) -0.0034(17) 0.0005(17)
C019 0.041(2) 0.038(2) 0.034(2) -0.0007(17) 0.0016(17) -0.0008(17)
C01A 0.051(3) 0.047(3) 0.038(2) 0.0060(18) -0.0007(19) -0.0083(19)
C01B 0.040(2) 0.042(2) 0.045(2) 0.0066(18) 0.0007(18) -0.0003(18)
C01C 0.042(2) 0.044(2) 0.040(2) -0.0073(18) -0.0013(18) -0.0003(18)
C01D 0.048(3) 0.039(2) 0.049(3) 0.0023(19) -0.0032(19) 0.0022(19)
C01E 0.036(2) 0.047(3) 0.041(2) 0.0113(18) -0.0015(17) 0.0017(18)
C01F 0.044(2) 0.051(3) 0.036(2) -0.0116(19) -0.0003(18) 0.010(2)
C01G 0.048(3) 0.042(2) 0.040(2) 0.0050(18) -0.0009(18) 0.0102(19)
C01H 0.043(2) 0.056(3) 0.039(2) -0.013(2) 0.0035(18) -0.010(2)
C01I 0.038(2) 0.043(2) 0.044(2) -0.0019(18) -0.0045(18) -0.0002(18)
C01J 0.041(2) 0.054(3) 0.040(2) 0.0114(19) 0.0001(18) 0.015(2)
C01K 0.047(3) 0.050(3) 0.041(2) -0.0040(19) -0.0005(19) -0.0084(19)
C01L 0.048(3) 0.037(2) 0.053(3) 0.0046(19) 0.004(2) -0.0014(18)
C01M 0.048(3) 0.039(2) 0.045(2) -0.0018(18) -0.0027(19) 0.0039(18)
C01N 0.048(3) 0.040(2) 0.051(3) 0.0117(19) 0.001(2) -0.0036(19)
C01O 0.046(3) 0.042(2) 0.053(3) -0.001(2) 0.005(2) 0.0030(19)
C01P 0.051(3) 0.043(2) 0.045(2) 0.0010(19) -0.0005(19) 0.0009(19)
C01Q 0.051(3) 0.044(3) 0.041(2) 0.0017(18) 0.0009(19) -0.0023(19)
C01R 0.056(3) 0.049(3) 0.039(2) 0.0041(19) 0.008(2) -0.004(2)
C01S 0.054(3) 0.051(3) 0.036(2) 0.0036(19) -0.0070(19) 0.003(2)
C01T 0.051(3) 0.037(2) 0.047(2) -0.0005(18) -0.0008(19) -0.0029(19)
C01U 0.055(3) 0.049(3) 0.039(2) -0.0011(19) -0.007(2) -0.005(2)
C01V 0.050(3) 0.042(3) 0.050(3) -0.007(2) -0.004(2) -0.0015(19)
C01W 0.048(3) 0.044(3) 0.050(3) 0.012(2) -0.004(2) 0.0041(19)
C01X 0.050(3) 0.046(3) 0.048(3) -0.010(2) 0.004(2) 0.004(2)
C01Y 0.053(3) 0.054(3) 0.046(3) 0.015(2) -0.010(2) -0.002(2)
C01Z 0.049(3) 0.040(2) 0.050(3) -0.0040(19) -0.002(2) 0.0020(19)
C020 0.056(3) 0.059(3) 0.038(2) 0.009(2) -0.003(2) -0.003(2)
C021 0.049(3) 0.049(3) 0.040(2) -0.0055(19) -0.0022(19) 0.009(2)
C022 0.055(3) 0.058(3) 0.044(3) 0.016(2) 0.010(2) 0.006(2)
C023 0.053(3) 0.052(3) 0.047(3) -0.010(2) -0.011(2) 0.004(2)
C024 0.052(3) 0.060(3) 0.045(3) -0.016(2) 0.009(2) -0.002(2)
C025 0.059(3) 0.058(3) 0.039(2) -0.007(2) 0.003(2) -0.005(2)
C026 0.053(3) 0.052(3) 0.042(2) -0.002(2) 0.007(2) 0.006(2)
C027 0.058(3) 0.056(3) 0.042(2) -0.007(2) -0.005(2) 0.004(2)
C028 0.060(3) 0.061(3) 0.039(2) 0.006(2) -0.005(2) -0.008(2)
C029 0.060(3) 0.056(3) 0.041(2) 0.010(2) 0.003(2) 0.003(2)
C02A 0.059(3) 0.064(3) 0.041(3) 0.003(2) 0.003(2) 0.006(2)
C02B 0.057(3) 0.066(3) 0.041(3) -0.006(2) 0.003(2) -0.002(2)
C02C 0.058(3) 0.063(3) 0.040(3) -0.005(2) -0.005(2) 0.008(2)
C02D 0.082(4) 0.107(5) 0.034(3) 0.001(3) -0.003(2) 0.005(3)
C02E 0.083(4) 0.113(5) 0.036(3) -0.002(3) 0.001(2) 0.008(3)
C02F 0.083(4) 0.082(4) 0.053(3) 0.017(3) 0.023(3) 0.007(3)
C02G 0.086(4) 0.086(4) 0.052(3) 0.022(3) -0.024(3) -0.012(3)
C02H 0.079(4) 0.111(5) 0.042(3) -0.002(3) -0.002(3) -0.007(3)
B3 0.056(3) 0.046(3) 0.041(3) -0.001(2) 0.001(2) -0.011(2)
C02J 0.081(4) 0.086(4) 0.056(3) -0.023(3) -0.029(3) 0.009(3)
B02K 0.060(3) 0.045(3) 0.038(3) 0.008(2) 0.001(2) 0.010(2)
B02L 0.060(3) 0.044(3) 0.039(3) 0.005(2) -0.002(2) -0.007(2)
C02M 0.083(4) 0.082(4) 0.055(3) -0.020(3) 0.026(3) -0.011(3)
C02N 0.078(4) 0.110(5) 0.044(3) -0.003(3) -0.003(3) -0.007(3)
C02O 0.083(4) 0.069(4) 0.054(3) -0.010(3) 0.000(3) 0.013(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C01B S2 C013 89.9(2) . . ?
C015 S1 C01I 90.0(2) . . ?
C01E S4 C014 90.01(19) . . ?
C01C S3 C016 90.2(2) . . ?
C00Y O5 B02K 125.1(3) . . ?
C012 O2 B3 125.0(3) . . ?
C00Z O1 C02O 125.4(3) . . ?
C010 O4 B02L 125.0(3) . . ?
C00V N00H C02O 126.9(3) . . ?
C01C N00H C00V 113.5(3) . . ?
C01C N00H C02O 119.4(3) . . ?
C00S N00I B3 127.5(3) . . ?
C015 N00I C00S 112.8(3) . . ?
C015 N00I B3 119.6(3) . . ?
C00U N00J B02L 127.2(3) . . ?
C01B N00J C00U 113.0(3) . . ?
C01B N00J B02L 119.7(3) . . ?
C00X N00K B02K 127.8(3) . . ?
C01E N00K C00X 113.1(3) . . ?
C01E N00K B02K 119.0(3) . . ?
C010 N00L C01B 115.2(4) . . ?
C012 N00M C015 115.4(3) . . ?
C00Y N00N C01E 115.9(3) . . ?
C00Z N00O C01C 115.5(3) . . ?
C017 N8 C02G 120.8(4) . . ?
C017 N8 C02H 121.4(4) . . ?
C02H N8 C02G 117.8(4) . . ?
C01J N9 C02D 120.8(4) . . ?
C01J N9 C02F 120.7(4) . . ?
C02D N9 C02F 118.5(4) . . ?
C01H N6 C02M 120.9(4) . . ?
C01H N6 C02N 121.7(4) . . ?
C02N N6 C02M 117.4(4) . . ?
N00I C00S C01Z 126.8(4) . . ?
C01I C00S N00I 113.3(3) . . ?
C01I C00S C01Z 119.9(4) . . ?
C01F N7 C02E 121.1(4) . . ?
C01F N7 C02J 121.0(4) . . ?
C02E N7 C02J 117.9(4) . . ?
N00J C00U C01L 126.6(4) . . ?
C013 C00U N00J 113.7(4) . . ?
C013 C00U C01L 119.7(4) . . ?
N00H C00V C016 113.3(3) . . ?
N00H C00V C01O 127.0(3) . . ?
C016 C00V C01O 119.6(4) . . ?
C01G C00W C00Z 121.9(3) . . ?
C01G C00W C01P 117.1(4) . . ?
C01P C00W C00Z 120.9(3) . . ?
N00K C00X C014 113.8(3) . . ?
N00K C00X C01D 126.8(4) . . ?
C014 C00X C01D 119.4(4) . . ?
O5 C00Y C011 115.9(3) . . ?
N00N C00Y O5 123.7(4) . . ?
N00N C00Y C011 120.4(3) . . ?
O1 C00Z N00O 124.1(4) . . ?
O1 C00Z C00W 116.3(3) . . ?
N00O C00Z C00W 119.7(3) . . ?
O4 C010 N00L 124.3(4) . . ?
O4 C010 C019 116.8(3) . . ?
N00L C010 C019 118.9(4) . . ?
C01M C011 C00Y 120.6(4) . . ?
C021 C011 C00Y 122.3(3) . . ?
C021 C011 C01M 117.1(4) . . ?
O2 C012 N00M 124.3(4) . . ?
O2 C012 C018 116.2(3) . . ?
N00M C012 C018 119.5(4) . . ?
C00U C013 S2 109.4(3) . . ?
C022 C013 S2 129.1(3) . . ?
C022 C013 C00U 121.5(4) . . ?
C00X C014 S4 109.4(3) . . ?
C01Y C014 S4 129.3(3) . . ?
C01Y C014 C00X 121.3(4) . . ?
N00I C015 S1 114.1(3) . . ?
N00I C015 N00M 127.4(4) . . ?
N00M C015 S1 118.6(3) . . ?
C00V C016 S3 109.5(3) . . ?
C024 C016 S3 129.2(3) . . ?
C024 C016 C00V 121.4(4) . . ?
N8 C017 C01W 121.7(4) . . ?
N8 C017 C026 121.1(4) . . ?
C01W C017 C026 117.1(4) . . ?
C01A C018 C012 121.8(4) . . ?
C01A C018 C01Q 117.4(4) . . ?
C01Q C018 C012 120.8(4) . . ?
C01K C019 C010 120.9(4) . . ?
C01K C019 C01T 117.6(4) . . ?
C01T C019 C010 121.4(4) . . ?
C018 C01A H01A 119.1 . . ?
C01U C01A C018 121.9(4) . . ?
C01U C01A H01A 119.1 . . ?
N00J C01B S2 113.9(3) . . ?
N00J C01B N00L 127.6(4) . . ?
N00L C01B S2 118.5(3) . . ?
N00H C01C S3 113.5(3) . . ?
N00H C01C N00O 128.0(3) . . ?
N00O C01C S3 118.6(3) . . ?
C00X C01D H01D 121.5 . . ?
C025 C01D C00X 116.9(4) . . ?
C025 C01D H01D 121.5 . . ?
N00K C01E S4 113.7(3) . . ?
N00K C01E N00N 127.8(4) . . ?
N00N C01E S4 118.5(3) . . ?
N7 C01F C01R 121.3(4) . . ?
N7 C01F C01V 121.4(4) . . ?
C01R C01F C01V 117.3(4) . . ?
C00W C01G H01G 118.9 . . ?
C026 C01G C00W 122.2(4) . . ?
C026 C01G H01G 118.9 . . ?
N6 C01H C01S 121.1(4) . . ?
N6 C01H C01X 121.5(4) . . ?
C01S C01H C01X 117.4(4) . . ?
C00S C01I S1 109.8(3) . . ?
C023 C01I S1 129.2(3) . . ?
C023 C01I C00S 121.0(4) . . ?
N9 C01J C01N 121.5(4) . . ?
N9 C01J C01U 121.1(4) . . ?
C01U C01J C01N 117.4(4) . . ?
C019 C01K H01K 119.3 . . ?
C01R C01K C019 121.5(4) . . ?
C01R C01K H01K 119.3 . . ?
C00U C01L H01L 121.6 . . ?
C027 C01L C00U 116.7(4) . . ?
C027 C01L H01L 121.6 . . ?
C011 C01M H01M 119.1 . . ?
C01X C01M C011 121.8(4) . . ?
C01X C01M H01M 119.1 . . ?
C01J C01N H01N 119.5 . . ?
C01Q C01N C01J 121.0(4) . . ?
C01Q C01N H01N 119.5 . . ?
C00V C01O H01O 121.3 . . ?
C020 C01O C00V 117.3(4) . . ?
C020 C01O H01O 121.3 . . ?
C00W C01P H01P 119.1 . . ?
C01W C01P C00W 121.7(4) . . ?
C01W C01P H01P 119.1 . . ?
C018 C01Q H01Q 119.2 . . ?
C01N C01Q C018 121.6(4) . . ?
C01N C01Q H01Q 119.2 . . ?
C01F C01R H01R 119.5 . . ?
C01K C01R C01F 120.9(4) . . ?
C01K C01R H01R 119.5 . . ?
C01H C01S H01S 119.7 . . ?
C021 C01S C01H 120.6(4) . . ?
C021 C01S H01S 119.7 . . ?
C019 C01T H01T 119.0 . . ?
C01V C01T C019 122.0(4) . . ?
C01V C01T H01T 119.0 . . ?
C01A C01U C01J 120.7(4) . . ?
C01A C01U H01U 119.6 . . ?
C01J C01U H01U 119.6 . . ?
C01F C01V H01V 119.7 . . ?
C01T C01V C01F 120.7(4) . . ?
C01T C01V H01V 119.7 . . ?
C017 C01W H01W 119.4 . . ?
C01P C01W C017 121.2(4) . . ?
C01P C01W H01W 119.4 . . ?
C01H C01X H01X 119.6 . . ?
C01M C01X C01H 120.8(4) . . ?
C01M C01X H01X 119.6 . . ?
C014 C01Y H01Y 120.4 . . ?
C028 C01Y C014 119.1(4) . . ?
C028 C01Y H01Y 120.4 . . ?
C00S C01Z H01Z 121.4 . . ?
C029 C01Z C00S 117.1(4) . . ?
C029 C01Z H01Z 121.4 . . ?
C01O C020 H020 119.4 . . ?
C02B C020 C01O 121.2(4) . . ?
C02B C020 H020 119.4 . . ?
C011 C021 H021 118.9 . . ?
C01S C021 C011 122.2(4) . . ?
C01S C021 H021 118.9 . . ?
C013 C022 H022 120.5 . . ?
C02A C022 C013 119.0(4) . . ?
C02A C022 H022 120.5 . . ?
C01I C023 H023 120.5 . . ?
C02C C023 C01I 119.0(4) . . ?
C02C C023 H023 120.5 . . ?
C016 C024 H024 120.8 . . ?
C02B C024 C016 118.5(4) . . ?
C02B C024 H024 120.8 . . ?
C01D C025 H025 118.8 . . ?
C028 C025 C01D 122.5(4) . . ?
C028 C025 H025 118.8 . . ?
C017 C026 H026 119.7 . . ?
C01G C026 C017 120.6(4) . . ?
C01G C026 H026 119.7 . . ?
C01L C027 H027 118.9 . . ?
C02A C027 C01L 122.2(4) . . ?
C02A C027 H027 118.9 . . ?
C01Y C028 C025 120.7(4) . . ?
C01Y C028 H028 119.7 . . ?
C025 C028 H028 119.7 . . ?
C01Z C029 H029 119.2 . . ?
C02C C029 C01Z 121.7(4) . . ?
C02C C029 H029 119.2 . . ?
C022 C02A C027 120.9(4) . . ?
C022 C02A H02A 119.6 . . ?
C027 C02A H02A 119.6 . . ?
C020 C02B H02U 119.0 . . ?
C024 C02B C020 122.0(4) . . ?
C024 C02B H02U 119.0 . . ?
C023 C02C C029 121.3(4) . . ?
C023 C02C H02H 119.3 . . ?
C029 C02C H02H 119.3 . . ?
N9 C02D H02I 109.5 . . ?
N9 C02D H02J 109.5 . . ?
N9 C02D H02K 109.5 . . ?
H02I C02D H02J 109.5 . . ?
H02I C02D H02K 109.5 . . ?
H02J C02D H02K 109.5 . . ?
N7 C02E H02B 109.5 . . ?
N7 C02E H02C 109.5 . . ?
N7 C02E H02D 109.5 . . ?
H02B C02E H02C 109.5 . . ?
H02B C02E H02D 109.5 . . ?
H02C C02E H02D 109.5 . . ?
N9 C02F H02L 109.5 . . ?
N9 C02F H02M 109.5 . . ?
N9 C02F H02N 109.5 . . ?
H02L C02F H02M 109.5 . . ?
H02L C02F H02N 109.5 . . ?
H02M C02F H02N 109.5 . . ?
N8 C02G H02V 109.5 . . ?
N8 C02G H02W 109.5 . . ?
N8 C02G H02X 109.5 . . ?
H02V C02G H02W 109.5 . . ?
H02V C02G H02X 109.5 . . ?
H02W C02G H02X 109.5 . . ?
N8 C02H H02Y 109.5 . . ?
N8 C02H H 109.5 . . ?
N8 C02H HA 109.5 . . ?
H02Y C02H H 109.5 . . ?
H02Y C02H HA 109.5 . . ?
H C02H HA 109.5 . . ?
O2 B3 N00I 106.8(3) . . ?
F2 B3 O2 109.3(4) . . ?
F2 B3 N00I 109.3(4) . . ?
F1 B3 O2 110.1(4) . . ?
F1 B3 F2 110.2(4) . . ?
F1 B3 N00I 111.1(4) . . ?
N7 C02J H02E 109.5 . . ?
N7 C02J H02F 109.5 . . ?
N7 C02J H02G 109.5 . . ?
H02E C02J H02F 109.5 . . ?
H02E C02J H02G 109.5 . . ?
H02F C02J H02G 109.5 . . ?
O5 B02K N00K 107.1(3) . . ?
F3 B02K O5 109.0(4) . . ?
F3 B02K N00K 109.1(4) . . ?
F4 B02K O5 110.3(4) . . ?
F4 B02K F3 110.1(4) . . ?
F4 B02K N00K 111.1(4) . . ?
O4 B02L N00J 106.8(4) . . ?
F6 B02L O4 110.0(4) . . ?
F6 B02L F5 110.5(4) . . ?
F6 B02L N00J 112.1(4) . . ?
F5 B02L O4 108.2(4) . . ?
F5 B02L N00J 109.1(4) . . ?
N6 C02M H02O 109.5 . . ?
N6 C02M H02P 109.5 . . ?
N6 C02M H02Q 109.5 . . ?
H02O C02M H02P 109.5 . . ?
H02O C02M H02Q 109.5 . . ?
H02P C02M H02Q 109.5 . . ?
N6 C02N H02R 109.5 . . ?
N6 C02N H02S 109.5 . . ?
N6 C02N H02T 109.5 . . ?
H02R C02N H02S 109.5 . . ?
H02R C02N H02T 109.5 . . ?
H02S C02N H02T 109.5 . . ?
O1 C02O N00H 106.3(4) . . ?
F8 C02O O1 110.0(4) . . ?
F8 C02O F7 111.1(4) . . ?
F8 C02O N00H 111.4(4) . . ?
F7 C02O O1 108.7(4) . . ?
F7 C02O N00H 109.1(4) . . ?
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
S2 C013 1.750(4) . ?
S2 C01B 1.730(4) . ?
S1 C015 1.730(4) . ?
S1 C01I 1.742(4) . ?
S4 C014 1.746(4) . ?
S4 C01E 1.736(4) . ?
S3 C016 1.749(4) . ?
S3 C01C 1.734(4) . ?
O5 C00Y 1.319(4) . ?
O5 B02K 1.468(5) . ?
O2 C012 1.310(5) . ?
O2 B3 1.475(5) . ?
O1 C00Z 1.308(4) . ?
O1 C02O 1.485(6) . ?
O4 C010 1.306(5) . ?
O4 B02L 1.481(6) . ?
F8 C02O 1.347(6) . ?
F3 B02K 1.373(6) . ?
F4 B02K 1.345(6) . ?
F6 B02L 1.344(6) . ?
F5 B02L 1.382(6) . ?
F7 C02O 1.385(6) . ?
F2 B3 1.374(6) . ?
F1 B3 1.347(6) . ?
N00H C00V 1.392(5) . ?
N00H C01C 1.310(5) . ?
N00H C02O 1.549(6) . ?
N00I C00S 1.394(5) . ?
N00I C015 1.310(5) . ?
N00I B3 1.544(6) . ?
N00J C00U 1.391(5) . ?
N00J C01B 1.306(5) . ?
N00J B02L 1.540(6) . ?
N00K C00X 1.386(5) . ?
N00K C01E 1.309(5) . ?
N00K B02K 1.548(6) . ?
N00L C010 1.320(5) . ?
N00L C01B 1.359(5) . ?
N00M C012 1.317(5) . ?
N00M C015 1.358(5) . ?
N00N C00Y 1.314(5) . ?
N00N C01E 1.348(5) . ?
N00O C00Z 1.318(5) . ?
N00O C01C 1.350(5) . ?
N8 C017 1.357(5) . ?
N8 C02G 1.457(6) . ?
N8 C02H 1.447(6) . ?
N9 C01J 1.365(5) . ?
N9 C02D 1.448(6) . ?
N9 C02F 1.450(6) . ?
N6 C01H 1.355(5) . ?
N6 C02M 1.456(6) . ?
N6 C02N 1.445(6) . ?
C00S C01I 1.393(5) . ?
C00S C01Z 1.399(6) . ?
N7 C01F 1.359(5) . ?
N7 C02E 1.439(6) . ?
N7 C02J 1.456(6) . ?
C00U C013 1.387(5) . ?
C00U C01L 1.409(6) . ?
C00V C016 1.394(5) . ?
C00V C01O 1.400(6) . ?
C00W C00Z 1.444(5) . ?
C00W C01G 1.388(5) . ?
C00W C01P 1.396(5) . ?
C00X C014 1.392(5) . ?
C00X C01D 1.409(5) . ?
C00Y C011 1.448(5) . ?
C010 C019 1.454(5) . ?
C011 C01M 1.403(5) . ?
C011 C021 1.384(5) . ?
C012 C018 1.450(5) . ?
C013 C022 1.378(6) . ?
C014 C01Y 1.377(6) . ?
C016 C024 1.380(6) . ?
C017 C01W 1.402(6) . ?
C017 C026 1.410(6) . ?
C018 C01A 1.387(6) . ?
C018 C01Q 1.404(6) . ?
C019 C01K 1.386(5) . ?
C019 C01T 1.394(5) . ?
C01A H01A 0.9300 . ?
C01A C01U 1.369(5) . ?
C01D H01D 0.9300 . ?
C01D C025 1.381(6) . ?
C01F C01R 1.404(6) . ?
C01F C01V 1.409(6) . ?
C01G H01G 0.9300 . ?
C01G C026 1.365(5) . ?
C01H C01S 1.409(6) . ?
C01H C01X 1.409(6) . ?
C01I C023 1.381(6) . ?
C01J C01N 1.411(6) . ?
C01J C01U 1.403(6) . ?
C01K H01K 0.9300 . ?
C01K C01R 1.372(6) . ?
C01L H01L 0.9300 . ?
C01L C027 1.383(6) . ?
C01M H01M 0.9300 . ?
C01M C01X 1.358(5) . ?
C01N H01N 0.9300 . ?
C01N C01Q 1.356(5) . ?
C01O H01O 0.9300 . ?
C01O C020 1.390(6) . ?
C01P H01P 0.9300 . ?
C01P C01W 1.364(6) . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C021 1.365(5) . ?
C01T H01T 0.9300 . ?
C01T C01V 1.360(5) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Y C028 1.348(6) . ?
C01Z H01Z 0.9300 . ?
C01Z C029 1.388(6) . ?
C020 H020 0.9300 . ?
C020 C02B 1.376(6) . ?
C021 H021 0.9300 . ?
C022 H022 0.9300 . ?
C022 C02A 1.344(6) . ?
C023 H023 0.9300 . ?
C023 C02C 1.339(6) . ?
C024 H024 0.9300 . ?
C024 C02B 1.339(6) . ?
C025 H025 0.9300 . ?
C025 C028 1.371(6) . ?
C026 H026 0.9300 . ?
C027 H027 0.9300 . ?
C027 C02A 1.377(6) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C029 C02C 1.376(6) . ?
C02A H02A 0.9300 . ?
C02B H02U 0.9300 . ?
C02C H02H 0.9300 . ?
C02D H02I 0.9600 . ?
C02D H02J 0.9600 . ?
C02D H02K 0.9600 . ?
C02E H02B 0.9600 . ?
C02E H02C 0.9600 . ?
C02E H02D 0.9600 . ?
C02F H02L 0.9600 . ?
C02F H02M 0.9600 . ?
C02F H02N 0.9600 . ?
C02G H02V 0.9600 . ?
C02G H02W 0.9600 . ?
C02G H02X 0.9600 . ?
C02H H02Y 0.9600 . ?
C02H H 0.9600 . ?
C02H HA 0.9600 . ?
C02J H02E 0.9600 . ?
C02J H02F 0.9600 . ?
C02J H02G 0.9600 . ?
C02M H02O 0.9600 . ?
C02M H02P 0.9600 . ?
C02M H02Q 0.9600 . ?
C02N H02R 0.9600 . ?
C02N H02S 0.9600 . ?
C02N H02T 0.9600 . ?