#------------------------------------------------------------------------------
#$Date: 2024-07-25 04:55:56 +0300 (Thu, 25 Jul 2024) $
#$Revision: 293536 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023210.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023210
loop_
_publ_author_name
'Peng, Ziyu'
'Ye, Long'
_publ_section_title
;
Comparison of the crystal structures of the JAK1/2 inhibitor ruxolitinib
and its hydrate and phosphate
;
_journal_coeditor_code OJ3020
_journal_issue 8
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi 10.1107/S2053229624006740
_journal_volume 80
_journal_year 2024
_chemical_absolute_configuration ad
_chemical_formula_iupac 'C17 H18 N6, 2H2 O'
_chemical_formula_moiety 'C17 H18 N6, 2(H2 O)'
_chemical_formula_sum 'C17 H22 N6 O2'
_chemical_formula_weight 342.40
_chemical_name_systematic
'(3R)-3-Cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile dihydrate'
_space_group_crystal_system orthorhombic
_space_group_IT_number 19
_space_group_name_Hall 'P 2ac 2ab'
_space_group_name_H-M_alt 'P 21 21 21'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 9.9563(7)
_cell_length_b 15.1596(10)
_cell_length_c 23.6491(16)
_cell_measurement_reflns_used 9790
_cell_measurement_temperature 296
_cell_measurement_theta_max 68.39
_cell_measurement_theta_min 2.91
_cell_volume 3569.4(4)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
SMART (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009) and
DIAMOND (Pennington, 1999)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009) and
Mercury (Macrae et al., 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Bruker D8 VENTURE'
_diffrn_measurement_method '\w and \f scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0544
_diffrn_reflns_av_unetI/netI 0.0466
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_number 30745
_diffrn_reflns_theta_full 67.679
_diffrn_reflns_theta_max 68.605
_diffrn_reflns_theta_min 3.463
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.715
_exptl_absorpt_correction_T_max 0.7531
_exptl_absorpt_correction_T_min 0.5122
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.274
_exptl_crystal_description block
_exptl_crystal_F_000 1456
_exptl_crystal_size_max 0.47
_exptl_crystal_size_mid 0.28
_exptl_crystal_size_min 0.23
_refine_diff_density_max 0.353
_refine_diff_density_min -0.275
_refine_ls_abs_structure_details
;
Flack x determined using 2677 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.12(8)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 475
_refine_ls_number_reflns 6516
_refine_ls_number_restraints 8
_refine_ls_restrained_S_all 1.047
_refine_ls_R_factor_all 0.0487
_refine_ls_R_factor_gt 0.0477
_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^)+(0.0873P)^2^+0.4645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1311
_refine_ls_wR_factor_ref 0.1323
_reflns_number_gt 6310
_reflns_number_total 6516
_reflns_threshold_expression 'I > 2\s(I)'
_iucr_refine_instructions_details
;
TITL cu_220818_rxtp_rt_0m_a.res in P2(1)2(1)2(1)
rxtp-2h.res
created by SHELXL-2019/2 at 13:07:18 on 23-May-2024
REM Old TITL cu_220818_RXTP_RT_0m in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1): R1 0.146, Rweak 0.034, Alpha 0.005
REM 1.740 for 26 systematic absences, Orientation as input
REM Flack x = 0.162 ( 0.084 ) from 2707 Parsons' quotients
REM Formula found by SHELXT: C35 N14 O
CELL 1.54178 9.9563 15.1596 23.6491 90 90 90
ZERR 8 0.0007 0.001 0.0016 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H N O
UNIT 136 176 48 16
EQIV $1 1-X,0.5+Y,0.5-Z
EQIV $2 -0.5+X,1.5-Y,1-Z
EQIV $3 0.5-X,1-Y,-0.5+Z
DFIX 0.87 0.01 O2 H2d
DFIX 0.87 0.01 O2 H2c
DFIX 0.87 0.01 O4 H4b
DFIX 0.87 0.01 O3 H3a
DFIX 0.87 0.01 O1 H1c
DFIX 0.87 0.01 O3 H3b
DFIX 0.87 0.01 O1 H1d
DFIX 0.87 0.01 O4 H4a
L.S. 20 0 0
PLAN 4
SIZE 0.23 0.28 0.47
TEMP 19.85
HTAB O1 O2
HTAB O1 N3B
HTAB O2 O4_$1
HTAB O2 N3a
HTAB O4 O3
HTAB N1a O1_$2
CONF
HTAB O3 N4a
HTAB O3 N2B_$3
HTAB O4 N4B
BOND $h
htab
list 4
MORE -1
fmap 2 53
acta
OMIT 4 1 0
REM
REM
REM
WGHT 0.087300 0.464500
FVAR 0.32008
O1 4 0.569880 0.593804 0.453789 11.00000 0.05328 0.06698 =
0.05781 -0.01813 -0.00068 0.00177
N1A 3 0.060479 0.785644 0.458205 11.00000 0.06921 0.05094 =
0.04251 -0.01018 0.00251 0.00567
AFIX 43
H1A 2 0.064589 0.819748 0.487214 11.00000 -1.20000
AFIX 0
C1A 1 -0.052014 0.742941 0.438691 11.00000 0.05705 0.05499 =
0.05435 -0.00206 0.00881 0.00496
AFIX 43
H1AA 2 -0.136325 0.746578 0.455458 11.00000 -1.20000
AFIX 0
N2A 3 0.290569 0.791396 0.429111 11.00000 0.05983 0.05199 =
0.04719 -0.00794 -0.01095 -0.00522
C2A 1 -0.024404 0.695142 0.392149 11.00000 0.05022 0.04614 =
0.04710 -0.00223 0.00171 -0.00164
AFIX 43
H2A 2 -0.084519 0.661376 0.371234 11.00000 -1.20000
AFIX 0
N3A 3 0.340761 0.698241 0.349670 11.00000 0.04743 0.05500 =
0.04502 -0.00134 0.00027 -0.00604
C3A 1 0.115470 0.706616 0.381306 11.00000 0.04707 0.03472 =
0.03445 0.00152 -0.00326 0.00086
N4A 3 0.193687 0.519186 0.223844 11.00000 0.05263 0.05192 =
0.04834 -0.01462 -0.00255 0.00898
C4A 1 0.163345 0.764443 0.423666 11.00000 0.06154 0.03734 =
0.03541 -0.00058 -0.00332 0.00236
N5A 3 0.065116 0.547098 0.229664 11.00000 0.04946 0.04459 =
0.04103 -0.00952 -0.00331 0.00166
C5A 1 0.372152 0.754937 0.391351 11.00000 0.04985 0.05985 =
0.05198 -0.00565 -0.00848 -0.00850
AFIX 43
H5A 2 0.462250 0.770561 0.394068 11.00000 -1.20000
AFIX 0
N6A 3 -0.099676 0.351558 0.286285 11.00000 0.07728 0.08514 =
0.08592 0.02580 -0.01242 -0.01323
C6A 1 0.211308 0.674950 0.343045 11.00000 0.04564 0.03693 =
0.03310 0.00260 -0.00167 -0.00040
C7A 1 0.176007 0.616848 0.295731 11.00000 0.04707 0.03861 =
0.03554 -0.00072 -0.00156 0.00083
C8A 1 0.051727 0.605023 0.271948 11.00000 0.04798 0.04318 =
0.04094 -0.00645 -0.00070 0.00168
AFIX 43
H8A 2 -0.027542 0.632336 0.283183 11.00000 -1.20000
AFIX 0
C9A 1 0.261212 0.561794 0.264019 11.00000 0.04437 0.05179 =
0.04416 -0.00655 -0.00212 0.00337
AFIX 43
H9A 2 0.352979 0.555915 0.270316 11.00000 -1.20000
AFIX 0
C10A 1 -0.039096 0.519156 0.189490 11.00000 0.04923 0.04821 =
0.04399 -0.01060 -0.00520 -0.00177
AFIX 13
H10A 2 -0.125555 0.541096 0.203436 11.00000 -1.20000
AFIX 0
C11A 1 -0.046999 0.418022 0.187358 11.00000 0.06766 0.04898 =
0.05645 -0.00925 -0.00685 -0.00761
AFIX 23
H11A 2 -0.116891 0.400647 0.161043 11.00000 -1.20000
H11B 2 0.037593 0.394802 0.173484 11.00000 -1.20000
AFIX 0
C12A 1 -0.075593 0.379811 0.242912 11.00000 0.05705 0.05495 =
0.06856 0.00136 -0.01276 -0.00714
C13A 1 -0.015197 0.559428 0.131537 11.00000 0.06050 0.05403 =
0.04620 -0.00706 -0.00608 -0.00389
AFIX 13
H13A 2 0.070491 0.537477 0.116779 11.00000 -1.20000
AFIX 0
C14A 1 -0.125870 0.539460 0.088319 11.00000 0.08540 0.06860 =
0.05389 -0.00765 -0.01993 -0.01271
AFIX 23
H14A 2 -0.111195 0.482530 0.070644 11.00000 -1.20000
H14B 2 -0.213471 0.539392 0.106269 11.00000 -1.20000
AFIX 0
C15A 1 -0.115956 0.612400 0.045525 11.00000 0.14352 0.09285 =
0.07229 0.01461 -0.04304 -0.02114
AFIX 23
H15A 2 -0.205068 0.631264 0.034182 11.00000 -1.20000
H15B 2 -0.068457 0.591890 0.012215 11.00000 -1.20000
AFIX 0
C16A 1 -0.041347 0.687933 0.072129 11.00000 0.13759 0.07131 =
0.07712 0.01060 -0.02424 -0.01415
AFIX 23
H16A 2 -0.095902 0.740942 0.071661 11.00000 -1.20000
H16B 2 0.041366 0.699510 0.051766 11.00000 -1.20000
AFIX 0
C17A 1 -0.011588 0.660582 0.131928 11.00000 0.12303 0.05806 =
0.06199 -0.00152 -0.02115 -0.01728
AFIX 23
H17A 2 -0.078669 0.683958 0.157623 11.00000 -1.20000
H17B 2 0.076136 0.681708 0.143546 11.00000 -1.20000
AFIX 0
N1B 3 -0.086142 0.551357 0.500229 11.00000 0.05590 0.05743 =
0.06459 0.00212 0.02177 0.00955
AFIX 43
H1B 2 -0.131590 0.578815 0.525657 11.00000 -1.20000
AFIX 0
C1B 1 -0.138469 0.504117 0.456678 11.00000 0.04385 0.06461 =
0.08378 0.00882 0.01065 0.00610
AFIX 43
H1BA 2 -0.229859 0.497642 0.449686 11.00000 -1.20000
AFIX 0
N2B 3 0.135113 0.585939 0.532532 11.00000 0.06377 0.05054 =
0.05125 -0.00586 0.01270 0.00410
C2B 1 -0.038854 0.467238 0.424384 11.00000 0.04774 0.05370 =
0.06536 -0.00038 0.00461 0.00166
AFIX 43
H2B 2 -0.049210 0.431371 0.392779 11.00000 -1.20000
AFIX 0
N3B 3 0.309410 0.525755 0.474373 11.00000 0.05035 0.05025 =
0.04868 -0.00825 0.00718 -0.00151
C3B 1 0.083825 0.495482 0.449482 11.00000 0.04785 0.04080 =
0.04777 0.00325 0.00696 0.00635
N4B 3 0.311490 0.340402 0.319992 11.00000 0.05149 0.05311 =
0.04910 -0.00972 -0.00248 0.00266
C4B 1 0.049352 0.547998 0.496923 11.00000 0.05800 0.04377 =
0.04978 0.00588 0.01663 0.00734
N5B 3 0.431175 0.368730 0.340410 11.00000 0.04581 0.04364 =
0.04195 -0.00634 0.00326 0.00080
C5B 1 0.261868 0.571350 0.518434 11.00000 0.06047 0.05274 =
0.05211 -0.00893 0.00744 -0.00333
AFIX 43
H5B 2 0.326080 0.595976 0.542234 11.00000 -1.20000
AFIX 0
N6B 3 0.605285 0.469508 0.206063 11.00000 0.12720 0.10747 =
0.10776 0.03979 0.01040 0.00449
C6B 1 0.221160 0.485753 0.439278 11.00000 0.04680 0.03861 =
0.04186 0.00106 0.00667 0.00209
C7B 1 0.280290 0.433296 0.393931 11.00000 0.04574 0.03847 =
0.04123 0.00107 0.00372 0.00150
C8B 1 0.416123 0.423469 0.384330 11.00000 0.04661 0.04338 =
0.04601 -0.00952 0.00326 0.00105
AFIX 43
H8B 2 0.484907 0.450116 0.404730 11.00000 -1.20000
AFIX 0
C9B 1 0.220611 0.380164 0.352240 11.00000 0.04740 0.05405 =
0.04767 -0.00550 0.00040 0.00287
AFIX 43
H9B 2 0.128350 0.373612 0.347755 11.00000 -1.20000
AFIX 0
C10B 1 0.560162 0.331058 0.321433 11.00000 0.05041 0.05081 =
0.04847 -0.00880 0.00314 0.00755
AFIX 13
H10B 2 0.630327 0.373599 0.331480 11.00000 -1.20000
AFIX 0
C11B 1 0.562211 0.321862 0.257172 11.00000 0.05407 0.06655 =
0.04813 -0.01199 0.00987 -0.00029
AFIX 23
H11C 2 0.633146 0.281272 0.246518 11.00000 -1.20000
H11D 2 0.477552 0.296852 0.244722 11.00000 -1.20000
AFIX 0
C12B 1 0.583487 0.405479 0.228546 11.00000 0.06182 0.08389 =
0.06134 0.00749 0.00546 0.00607
C13B 1 0.596045 0.244441 0.350226 11.00000 0.07791 0.05489 =
0.06257 -0.00783 0.00038 0.02166
AFIX 13
H13B 2 0.679680 0.224025 0.332728 11.00000 -1.20000
AFIX 0
C14B 1 0.623807 0.251909 0.413249 11.00000 0.12722 0.07754 =
0.07316 -0.00304 -0.01991 0.02352
AFIX 23
H14C 2 0.560909 0.291909 0.431241 11.00000 -1.20000
H14D 2 0.714568 0.272495 0.420190 11.00000 -1.20000
AFIX 0
C15B 1 0.604950 0.157848 0.434679 11.00000 0.21104 0.08892 =
0.08069 0.02207 -0.01856 0.01999
AFIX 23
H15C 2 0.691129 0.132678 0.444960 11.00000 -1.20000
H15D 2 0.547828 0.157792 0.467906 11.00000 -1.20000
AFIX 0
C16B 1 0.544075 0.106498 0.390391 11.00000 0.15794 0.07964 =
0.14307 0.03260 -0.02580 -0.00476
AFIX 23
H16C 2 0.467916 0.073730 0.404988 11.00000 -1.20000
H16D 2 0.608450 0.064970 0.374925 11.00000 -1.20000
AFIX 0
H1C 2 0.584571 0.601104 0.417919 11.00000 -1.50000
H1D 2 0.487043 0.577164 0.452844 11.00000 -1.50000
H2C 2 0.522614 0.642091 0.335948 11.00000 -1.50000
H2D 2 0.648966 0.622893 0.310825 11.00000 -1.50000
H3A 2 0.278157 0.424052 0.167245 11.00000 -1.50000
H3B 2 0.315018 0.382144 0.118229 11.00000 -1.50000
H4A 2 0.245300 0.242162 0.257593 11.00000 -1.50000
H4B 2 0.241877 0.261706 0.193270 11.00000 -1.50000
C17B 1 0.498608 0.170848 0.345015 11.00000 0.09229 0.06423 =
0.09047 0.00176 -0.01138 0.00421
AFIX 23
H17C 2 0.502917 0.144157 0.307782 11.00000 -1.20000
H17D 2 0.407616 0.190965 0.351983 11.00000 -1.20000
AFIX 0
O2 4 0.591574 0.606017 0.336505 11.00000 0.07542 0.09258 =
0.07475 0.00567 0.01284 0.00527
O3 4 0.293496 0.372105 0.153287 11.00000 0.09982 0.06195 =
0.06477 -0.00534 0.00963 0.00079
O4 4 0.232396 0.226625 0.222502 11.00000 0.06821 0.07794 =
0.06640 -0.01119 -0.00352 -0.01234
HKLF 4
REM cu_220818_rxtp_rt_0m_a.res in P2(1)2(1)2(1)
REM wR2 = 0.1323, GooF = S = 1.047, Restrained GooF = 1.047 for all data
REM R1 = 0.0477 for 6310 Fo > 4sig(Fo) and 0.0487 for all 6516 data
REM 475 parameters refined using 8 restraints
END
WGHT 0.0873 0.4645
REM Instructions for potential hydrogen bonds
HTAB N1A O1_$2
EQIV $4 -x, y+1/2, -z+1/2
HTAB C8A O4_$4
HTAB C11A O3
HTAB N1B N2A_$2
EQIV $5 x-1, y, z
HTAB C1B O1_$5
HTAB C8B O1
EQIV $6 -x+1, y-1/2, -z+1/2
HTAB C11B N3A_$6
HTAB O1 O2
HTAB O1 N3B
HTAB O2 N3A
HTAB O2 O4_$1
HTAB O3 N4A
HTAB O3 N2B_$3
HTAB O4 N4B
HTAB O4 O3
REM Highest difference peak 0.353, deepest hole -0.275, 1-sigma level 0.055
Q1 1 0.4633 0.2129 0.4054 11.00000 0.05 0.35
Q2 1 0.4841 0.2333 0.4128 11.00000 0.05 0.34
Q3 1 0.1940 0.6390 0.3183 11.00000 0.05 0.24
Q4 1 0.6765 0.1834 0.3615 11.00000 0.05 0.24
REM The information below was added by Olex2.
REM
REM R1 = 0.0477 for 6310 Fo > 4sig(Fo) and 0.0487 for all 30804 data
REM 475 parameters refined using n/a restraints
REM Highest difference peak 0.35, deepest hole -0.28
REM Mean Shift 0, Max Shift 0.000.
REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0487
REM R1_gt = 0.0477
REM wR_ref = 0.1323
REM GOOF = 1.047
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 30804
REM Reflections_gt = 6310
REM Parameters = 475
REM Hole = -0.28
REM Peak = 0.35
REM Flack = 0.12(8)
;
_cod_data_source_file oj3020sup1.cif
_cod_data_source_block rux-2h
_cod_database_code 2023210
_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_min 0.730
_shelx_estimated_absorpt_t_max 0.853
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.5699(2) 0.59380(16) 0.45379(10) 0.0594(5) Uani d 1 . .
N N1A 0.0605(3) 0.78564(16) 0.45821(10) 0.0542(6) Uani d 1 . .
H H1A 0.064589 0.819748 0.487214 0.065 Uiso calc 1 . .
C C1A -0.0520(3) 0.7429(2) 0.43869(13) 0.0555(7) Uani d 1 . .
H H1AA -0.136325 0.746578 0.455458 0.067 Uiso calc 1 . .
N N2A 0.2906(3) 0.79140(16) 0.42911(10) 0.0530(6) Uani d 1 . .
C C2A -0.0244(3) 0.69514(18) 0.39215(12) 0.0478(6) Uani d 1 . .
H H2A -0.084519 0.661376 0.371234 0.057 Uiso calc 1 . .
N N3A 0.3408(2) 0.69824(16) 0.34967(10) 0.0491(5) Uani d 1 . .
C C3A 0.1155(3) 0.70662(15) 0.38131(10) 0.0387(5) Uani d 1 . .
N N4A 0.1937(2) 0.51919(16) 0.22384(10) 0.0510(5) Uani d 1 . .
C C4A 0.1633(3) 0.76444(16) 0.42367(11) 0.0448(6) Uani d 1 . .
N N5A 0.0651(2) 0.54710(14) 0.22966(9) 0.0450(5) Uani d 1 . .
C C5A 0.3722(3) 0.7549(2) 0.39135(13) 0.0539(7) Uani d 1 . .
H H5A 0.462250 0.770561 0.394068 0.065 Uiso calc 1 . .
N N6A -0.0997(4) 0.3516(2) 0.28628(16) 0.0828(10) Uani d 1 . .
C C6A 0.2113(3) 0.67495(15) 0.34305(10) 0.0386(5) Uani d 1 . .
C C7A 0.1760(3) 0.61685(16) 0.29573(11) 0.0404(5) Uani d 1 . .
C C8A 0.0517(3) 0.60502(16) 0.27195(11) 0.0440(5) Uani d 1 . .
H H8A -0.027542 0.632336 0.283183 0.053 Uiso calc 1 . .
C C9A 0.2612(3) 0.56179(18) 0.26402(11) 0.0468(6) Uani d 1 . .
H H9A 0.352979 0.555915 0.270316 0.056 Uiso calc 1 . .
C C10A -0.0391(3) 0.51916(18) 0.18949(11) 0.0471(6) Uani d 1 . .
H H10A -0.125555 0.541096 0.203436 0.057 Uiso calc 1 . .
C C11A -0.0470(4) 0.4180(2) 0.18736(13) 0.0577(7) Uani d 1 . .
H H11A -0.116891 0.400647 0.161043 0.069 Uiso calc 1 . .
H H11B 0.037593 0.394802 0.173484 0.069 Uiso calc 1 . .
C C12A -0.0756(3) 0.3798(2) 0.24291(15) 0.0602(7) Uani d 1 . .
C C13A -0.0152(3) 0.55943(19) 0.13154(12) 0.0536(7) Uani d 1 . .
H H13A 0.070491 0.537477 0.116779 0.064 Uiso calc 1 . .
C C14A -0.1259(4) 0.5395(2) 0.08832(14) 0.0693(9) Uani d 1 . .
H H14A -0.111195 0.482530 0.070644 0.083 Uiso calc 1 . .
H H14B -0.213471 0.539392 0.106269 0.083 Uiso calc 1 . .
C C15A -0.1160(7) 0.6124(3) 0.0455(2) 0.1029(17) Uani d 1 . .
H H15A -0.205068 0.631264 0.034182 0.123 Uiso calc 1 . .
H H15B -0.068457 0.591890 0.012215 0.123 Uiso calc 1 . .
C C16A -0.0413(7) 0.6879(3) 0.0721(2) 0.0953(15) Uani d 1 . .
H H16A -0.095902 0.740942 0.071661 0.114 Uiso calc 1 . .
H H16B 0.041366 0.699510 0.051766 0.114 Uiso calc 1 . .
C C17A -0.0116(5) 0.6606(2) 0.13193(16) 0.0810(12) Uani d 1 . .
H H17A -0.078669 0.683958 0.157623 0.097 Uiso calc 1 . .
H H17B 0.076136 0.681708 0.143546 0.097 Uiso calc 1 . .
N N1B -0.0861(3) 0.55136(18) 0.50023(12) 0.0593(6) Uani d 1 . .
H H1B -0.131590 0.578815 0.525657 0.071 Uiso calc 1 . .
C C1B -0.1385(3) 0.5041(2) 0.45668(17) 0.0641(8) Uani d 1 . .
H H1BA -0.229859 0.497642 0.449686 0.077 Uiso calc 1 . .
N N2B 0.1351(3) 0.58594(16) 0.53253(11) 0.0552(6) Uani d 1 . .
C C2B -0.0389(3) 0.4672(2) 0.42438(14) 0.0556(7) Uani d 1 . .
H H2B -0.049210 0.431371 0.392779 0.067 Uiso calc 1 . .
N N3B 0.3094(2) 0.52576(16) 0.47437(10) 0.0498(5) Uani d 1 . .
C C3B 0.0838(3) 0.49548(17) 0.44948(12) 0.0455(6) Uani d 1 . .
N N4B 0.3115(3) 0.34040(16) 0.31999(11) 0.0512(5) Uani d 1 . .
C C4B 0.0494(3) 0.54800(18) 0.49692(12) 0.0505(6) Uani d 1 . .
N N5B 0.4312(2) 0.36873(14) 0.34041(9) 0.0438(5) Uani d 1 . .
C C5B 0.2619(3) 0.5713(2) 0.51843(14) 0.0551(7) Uani d 1 . .
H H5B 0.326080 0.595976 0.542234 0.066 Uiso calc 1 . .
N N6B 0.6053(6) 0.4695(3) 0.2061(2) 0.1141(15) Uani d 1 . .
C C6B 0.2212(3) 0.48575(16) 0.43928(11) 0.0424(5) Uani d 1 . .
C C7B 0.2803(3) 0.43330(16) 0.39393(11) 0.0418(5) Uani d 1 . .
C C8B 0.4161(3) 0.42347(17) 0.38433(12) 0.0453(6) Uani d 1 . .
H H8B 0.484907 0.450116 0.404730 0.054 Uiso calc 1 . .
C C9B 0.2206(3) 0.38016(19) 0.35224(12) 0.0497(6) Uani d 1 . .
H H9B 0.128350 0.373612 0.347755 0.060 Uiso calc 1 . .
C C10B 0.5602(3) 0.33106(19) 0.32143(12) 0.0499(6) Uani d 1 . .
H H10B 0.630327 0.373599 0.331480 0.060 Uiso calc 1 . .
C C11B 0.5622(3) 0.3219(2) 0.25717(12) 0.0562(7) Uani d 1 . .
H H11C 0.633146 0.281272 0.246518 0.067 Uiso calc 1 . .
H H11D 0.477552 0.296852 0.244722 0.067 Uiso calc 1 . .
C C12B 0.5835(4) 0.4055(3) 0.22855(16) 0.0690(9) Uani d 1 . .
C C13B 0.5960(4) 0.2444(2) 0.35023(15) 0.0651(9) Uani d 1 . .
H H13B 0.679680 0.224025 0.332728 0.078 Uiso calc 1 . .
C C14B 0.6238(6) 0.2519(3) 0.41325(19) 0.0926(14) Uani d 1 . .
H H14C 0.560909 0.291909 0.431241 0.111 Uiso calc 1 . .
H H14D 0.714568 0.272495 0.420190 0.111 Uiso calc 1 . .
C C15B 0.6050(10) 0.1578(4) 0.4347(2) 0.127(3) Uani d 1 . .
H H15C 0.691129 0.132678 0.444960 0.152 Uiso calc 1 . .
H H15D 0.547828 0.157792 0.467906 0.152 Uiso calc 1 . .
C C16B 0.5441(9) 0.1065(4) 0.3904(3) 0.127(2) Uani d 1 . .
H H16C 0.467916 0.073730 0.404988 0.152 Uiso calc 1 . .
H H16D 0.608450 0.064970 0.374925 0.152 Uiso calc 1 . .
H H1C 0.585(10) 0.601(6) 0.4179(11) 0.190 Uiso d 1 . .
H H1D 0.487(3) 0.577(6) 0.453(4) 0.190 Uiso d 1 . .
H H2C 0.523(6) 0.642(5) 0.336(4) 0.190 Uiso d 1 . .
H H2D 0.649(8) 0.623(7) 0.311(3) 0.190 Uiso d 1 . .
H H3A 0.278(10) 0.424(3) 0.167(4) 0.190 Uiso d 1 . .
H H3B 0.315(10) 0.382(6) 0.1182(14) 0.190 Uiso d 1 . .
H H4A 0.245(11) 0.242(6) 0.2576(14) 0.190 Uiso d 1 . .
H H4B 0.242(11) 0.262(5) 0.193(2) 0.190 Uiso d 1 . .
C C17B 0.4986(5) 0.1708(3) 0.3450(2) 0.0823(11) Uani d 1 . .
H H17C 0.502917 0.144157 0.307782 0.099 Uiso calc 1 . .
H H17D 0.407616 0.190965 0.351983 0.099 Uiso calc 1 . .
O O2 0.5916(3) 0.6060(2) 0.33650(13) 0.0809(7) Uani d 1 . .
O O3 0.2935(3) 0.37210(17) 0.15329(12) 0.0755(7) Uani d 1 . .
O O4 0.2324(3) 0.22662(18) 0.22250(11) 0.0708(6) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 0.0533(11) 0.0670(12) 0.0578(12) 0.0018(10) -0.0007(10) -0.0181(10)
N1A 0.0692(15) 0.0509(12) 0.0425(12) 0.0057(11) 0.0025(11) -0.0102(10)
C1A 0.0571(17) 0.0550(15) 0.0544(16) 0.0050(13) 0.0088(13) -0.0021(12)
N2A 0.0598(14) 0.0520(12) 0.0472(12) -0.0052(11) -0.0109(11) -0.0079(10)
C2A 0.0502(14) 0.0461(13) 0.0471(14) -0.0016(11) 0.0017(11) -0.0022(11)
N3A 0.0474(12) 0.0550(12) 0.0450(12) -0.0060(10) 0.0003(10) -0.0013(10)
C3A 0.0471(13) 0.0347(10) 0.0344(11) 0.0009(9) -0.0033(9) 0.0015(9)
N4A 0.0526(13) 0.0519(12) 0.0483(12) 0.0090(10) -0.0025(10) -0.0146(10)
C4A 0.0615(16) 0.0373(11) 0.0354(12) 0.0024(11) -0.0033(11) -0.0006(10)
N5A 0.0495(12) 0.0446(10) 0.0410(11) 0.0017(9) -0.0033(10) -0.0095(8)
C5A 0.0499(15) 0.0598(16) 0.0520(16) -0.0085(13) -0.0085(13) -0.0057(13)
N6A 0.077(2) 0.085(2) 0.086(2) -0.0132(17) -0.0124(17) 0.0258(18)
C6A 0.0456(13) 0.0369(10) 0.0331(11) -0.0004(9) -0.0017(10) 0.0026(9)
C7A 0.0471(13) 0.0386(11) 0.0355(11) 0.0008(10) -0.0016(10) -0.0007(9)
C8A 0.0480(13) 0.0432(12) 0.0409(13) 0.0017(10) -0.0007(11) -0.0064(10)
C9A 0.0444(13) 0.0518(13) 0.0442(13) 0.0034(11) -0.0021(11) -0.0065(11)
C10A 0.0492(14) 0.0482(13) 0.0440(14) -0.0018(11) -0.0052(11) -0.0106(11)
C11A 0.0677(19) 0.0490(14) 0.0564(17) -0.0076(13) -0.0068(14) -0.0092(12)
C12A 0.0570(17) 0.0549(15) 0.069(2) -0.0071(14) -0.0128(15) 0.0014(14)
C13A 0.0605(17) 0.0540(15) 0.0462(14) -0.0039(13) -0.0061(13) -0.0071(12)
C14A 0.085(2) 0.0686(19) 0.0539(18) -0.0127(17) -0.0199(16) -0.0077(15)
C15A 0.144(5) 0.093(3) 0.072(3) -0.021(3) -0.043(3) 0.015(2)
C16A 0.138(4) 0.071(2) 0.077(3) -0.014(3) -0.024(3) 0.0106(19)
C17A 0.123(4) 0.0581(18) 0.062(2) -0.017(2) -0.021(2) -0.0015(15)
N1B 0.0559(14) 0.0574(13) 0.0646(15) 0.0095(12) 0.0218(12) 0.0021(12)
C1B 0.0439(15) 0.0646(18) 0.084(2) 0.0061(13) 0.0107(15) 0.0088(17)
N2B 0.0638(15) 0.0505(12) 0.0513(13) 0.0041(11) 0.0127(12) -0.0059(11)
C2B 0.0477(14) 0.0537(14) 0.0654(18) 0.0017(12) 0.0046(13) -0.0004(13)
N3B 0.0503(13) 0.0503(12) 0.0487(12) -0.0015(10) 0.0072(10) -0.0082(10)
C3B 0.0479(14) 0.0408(11) 0.0478(14) 0.0064(10) 0.0070(11) 0.0033(10)
N4B 0.0515(13) 0.0531(12) 0.0491(12) 0.0027(10) -0.0025(10) -0.0097(11)
C4B 0.0580(16) 0.0438(13) 0.0498(15) 0.0073(12) 0.0166(13) 0.0059(11)
N5B 0.0458(11) 0.0436(10) 0.0419(11) 0.0008(9) 0.0033(9) -0.0063(8)
C5B 0.0605(17) 0.0527(15) 0.0521(15) -0.0033(13) 0.0074(13) -0.0089(12)
N6B 0.127(4) 0.107(3) 0.108(3) 0.004(3) 0.010(3) 0.040(3)
C6B 0.0468(13) 0.0386(11) 0.0419(12) 0.0021(10) 0.0067(10) 0.0011(10)
C7B 0.0457(13) 0.0385(11) 0.0412(12) 0.0015(10) 0.0037(10) 0.0011(10)
C8B 0.0466(13) 0.0434(12) 0.0460(13) 0.0010(10) 0.0033(11) -0.0095(10)
C9B 0.0474(14) 0.0541(14) 0.0477(14) 0.0029(11) 0.0004(11) -0.0055(12)
C10B 0.0504(15) 0.0508(14) 0.0485(14) 0.0076(12) 0.0031(12) -0.0088(11)
C11B 0.0541(16) 0.0665(17) 0.0481(15) -0.0003(13) 0.0099(13) -0.0120(13)
C12B 0.0618(19) 0.084(2) 0.0613(19) 0.0061(17) 0.0055(16) 0.0075(18)
C13B 0.078(2) 0.0549(16) 0.0626(18) 0.0217(16) 0.0004(16) -0.0078(14)
C14B 0.127(4) 0.078(2) 0.073(3) 0.024(3) -0.020(3) -0.003(2)
C15B 0.211(8) 0.089(3) 0.081(3) 0.020(4) -0.019(4) 0.022(3)
C16B 0.158(6) 0.080(3) 0.143(5) -0.005(4) -0.026(5) 0.033(3)
C17B 0.092(3) 0.0642(19) 0.090(3) 0.004(2) -0.011(2) 0.0018(19)
O2 0.0754(17) 0.0926(18) 0.0748(17) 0.0053(15) 0.0128(13) 0.0057(14)
O3 0.100(2) 0.0619(13) 0.0648(14) 0.0008(13) 0.0096(14) -0.0053(11)
O4 0.0682(15) 0.0779(15) 0.0664(14) -0.0123(12) -0.0035(12) -0.0112(12)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
-1 0 0
2 0 0
-3 0 0
-4 0 0
-4 0 0
-5 0 0
-5 0 0
-6 0 0
-7 0 0
-8 0 0
-9 0 0
-10 0 0
-11 0 0
-12 0 0
0 1 0
1 -1 0
-1 1 0
-2 1 0
3 -1 0
3 -1 0
3 1 0
-3 -1 0
-4 1 0
-4 1 0
-4 -1 0
-5 1 0
-5 -1 0
-5 -1 0
-5 1 0
6 1 0
6 -1 0
-7 -1 0
-7 1 0
-8 1 0
-8 -1 0
-9 1 0
-9 -1 0
-10 1 0
-10 -1 0
-11 1 0
-11 -1 0
-12 -1 0
0 2 0
0 -2 0
-1 2 0
1 2 0
1 -2 0
-2 2 0
-2 -2 0
-3 -2 0
-4 2 0
-4 -2 0
-4 -2 0
-5 -2 0
-5 2 0
-5 -2 0
-5 2 0
-6 2 0
-6 -2 0
-7 -2 0
-7 2 0
-7 2 0
-7 -2 0
-8 2 0
-8 2 0
-8 -2 0
-9 2 0
-10 -2 0
-10 2 0
-11 2 0
-11 -2 0
0 3 0
0 -3 0
1 3 0
-1 -3 0
1 -3 0
2 3 0
-2 3 0
-3 3 0
-3 -3 0
-3 3 0
-4 3 0
-4 -3 0
-4 -3 0
-5 3 0
-5 3 0
-5 -3 0
-6 3 0
-6 -3 0
-6 3 0
-7 -3 0
-7 -3 0
-8 -3 0
-8 -3 0
8 3 0
-8 3 0
-8 3 0
-9 3 0
-9 -3 0
9 3 0
-10 3 0
-10 -3 0
-11 -3 0
-11 3 0
0 4 0
0 -4 0
0 4 0
-1 4 0
-1 4 0
-1 -4 0
1 -4 0
1 4 0
-2 -4 0
-2 4 0
2 -4 0
-2 4 0
-3 4 0
-3 -4 0
-4 4 0
-4 4 0
-4 -4 0
-5 4 0
-5 -4 0
-5 4 0
-6 -4 0
-6 -4 0
-6 4 0
-6 4 0
-6 4 0
-6 -4 0
-7 -4 0
-7 4 0
-7 4 0
-7 -4 0
8 4 0
-8 4 0
-8 -4 0
9 4 0
-9 4 0
10 4 0
-10 4 0
-11 -4 0
-11 4 0
0 5 0
-1 5 0
1 5 0
-1 5 0
-1 -5 0
1 -5 0
1 5 0
2 5 0
-2 -5 0
2 -5 0
-3 5 0
-3 5 0
-3 -5 0
-4 5 0
-4 -5 0
-4 5 0
-5 -5 0
-5 -5 0
-5 5 0
-5 5 0
-6 -5 0
-6 5 0
-6 5 0
-6 5 0
-6 -5 0
-6 -5 0
-7 5 0
7 5 0
-7 -5 0
-7 -5 0
7 5 0
8 5 0
-8 5 0
8 5 0
-8 -5 0
-8 5 0
9 5 0
-9 5 0
-9 5 0
-9 -5 0
-10 -5 0
-10 5 0
10 5 0
-11 5 0
-11 -5 0
0 6 0
0 -6 0
1 -6 0
-1 -6 0
1 6 0
2 6 0
-2 6 0
-3 -6 0
-3 6 0
-3 6 0
-4 6 0
-4 -6 0
-5 6 0
-5 6 0
-5 -6 0
-5 -6 0
-5 6 0
-6 -6 0
-6 -6 0
-6 6 0
-6 -6 0
-6 6 0
-6 6 0
7 6 0
-7 -6 0
-7 6 0
-7 6 0
7 6 0
-7 -6 0
-7 6 0
-7 6 0
-8 6 0
-8 -6 0
-8 -6 0
-9 6 0
9 6 0
-9 -6 0
-9 6 0
-10 -6 0
-10 6 0
10 6 0
-10 6 0
-11 -6 0
-11 6 0
0 -7 0
0 7 0
1 7 0
-1 7 0
1 -7 0
-1 -7 0
2 7 0
-2 7 0
-2 -7 0
2 -7 0
-3 7 0
-3 -7 0
-3 7 0
-4 -7 0
-4 -7 0
-4 7 0
-4 7 0
-4 7 0
-5 7 0
-5 -7 0
-5 -7 0
-5 7 0
-5 7 0
-6 -7 0
6 7 0
-6 -7 0
-6 -7 0
-6 7 0
6 7 0
-7 7 0
7 7 0
7 -7 0
-7 7 0
-7 -7 0
-7 -7 0
-7 7 0
-7 7 0
7 7 0
8 7 0
-8 -7 0
-8 -7 0
-8 7 0
8 -7 0
8 7 0
-8 7 0
-9 -7 0
-9 -7 0
-9 7 0
-9 7 0
-10 -7 0
10 7 0
-10 7 0
-10 7 0
-11 7 0
-11 -7 0
0 8 0
0 8 0
0 -8 0
1 8 0
1 -8 0
-1 -8 0
-1 8 0
1 8 0
-1 8 0
-2 8 0
2 8 0
-2 -8 0
2 -8 0
2 8 0
-2 8 0
-3 8 0
-3 -8 0
-3 8 0
-3 -8 0
-3 8 0
-4 8 0
-4 8 0
-4 -8 0
-4 8 0
-5 -8 0
-6 -8 0
-6 8 0
6 8 0
6 8 0
-6 8 0
-6 -8 0
-6 8 0
-6 -8 0
-7 -8 0
-7 8 0
-7 8 0
-7 8 0
7 8 0
-7 -8 0
7 8 0
-7 8 0
-8 8 0
-8 -8 0
-8 8 0
8 -8 0
8 8 0
8 8 0
-8 -8 0
-9 8 0
-9 8 0
9 8 0
-9 -8 0
-10 8 0
-10 -8 0
-10 8 0
10 8 0
0 9 0
0 -9 0
-1 -9 0
-1 9 0
1 9 0
1 -9 0
-1 9 0
-1 -9 0
1 9 0
-2 -9 0
-2 9 0
-2 -9 0
-2 9 0
2 9 0
2 -9 0
-2 9 0
-3 -9 0
-3 9 0
-3 -9 0
-3 9 0
-3 9 0
-4 -9 0
-4 9 0
-4 9 0
-4 9 0
-4 -9 0
-5 9 0
-5 -9 0
-5 9 0
5 9 0
-5 -9 0
-6 -9 0
-6 -9 0
-6 9 0
6 9 0
-6 -9 0
6 9 0
-6 9 0
-6 9 0
6 -9 0
-7 9 0
-7 9 0
7 9 0
7 9 0
-7 -9 0
-7 -9 0
7 -9 0
-8 9 0
8 9 0
-8 -9 0
-8 9 0
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-5 8 22
5 -8 22
-5 -8 22
5 8 22
5 8 22
0 9 22
0 -9 22
0 9 -22
-1 9 22
1 -9 22
1 9 -22
1 -9 -22
1 9 22
-1 9 -22
-1 -9 22
2 -9 22
-2 9 22
2 9 -22
2 9 22
-2 -9 22
2 9 22
3 9 -22
-3 9 22
-3 9 22
3 -9 22
3 9 22
-3 -9 22
-4 9 22
4 9 -22
4 -9 22
-4 9 22
4 9 22
-4 -9 22
4 9 22
4 9 22
0 10 22
0 10 -22
0 10 22
0 -10 22
-1 10 22
1 -10 22
-1 10 22
1 10 22
1 10 22
-1 -10 22
-1 10 -22
2 -10 22
-2 10 22
-2 10 22
2 10 -22
-2 -10 22
2 10 22
-3 10 22
3 -10 22
3 10 -22
-3 10 22
3 10 22
-3 -10 22
0 11 -22
0 -11 -22
0 11 22
0 -11 22
0 11 22
1 11 -22
-1 -11 -22
-1 11 22
-1 11 22
1 11 22
-1 -11 22
-2 11 22
2 -11 22
2 11 -22
-2 11 22
2 11 22
-2 -11 22
0 0 23
0 0 23
1 0 23
1 0 23
-1 0 23
-1 0 23
2 0 23
-2 0 23
2 0 23
3 0 23
3 0 23
-3 0 23
4 0 23
4 0 23
4 0 23
-4 0 23
5 0 23
5 0 23
6 0 23
6 0 23
7 0 23
7 0 23
0 -1 23
0 1 23
0 1 23
1 -1 23
-1 1 23
-1 1 23
1 -1 23
-1 -1 23
1 1 23
1 1 23
2 -1 23
2 -1 23
-2 1 23
-2 -1 23
2 1 23
2 1 23
-3 1 23
3 -1 23
3 -1 23
3 1 23
-3 -1 23
3 1 23
4 -1 23
4 -1 23
-4 1 23
4 -1 23
4 1 23
4 1 23
-4 -1 23
5 -1 23
5 -1 23
5 1 23
5 1 23
6 -1 23
6 1 23
7 -1 23
7 1 23
0 2 23
0 -2 23
0 2 23
1 -2 23
-1 2 23
-1 2 23
-1 -2 23
1 2 23
1 2 23
-2 2 23
2 -2 23
2 -2 23
2 2 23
2 2 23
-2 -2 23
-3 2 23
3 -2 23
-3 -2 23
3 2 23
4 -2 23
4 -2 23
-4 2 23
4 -2 23
4 2 23
-4 -2 23
4 2 23
5 -2 23
5 -2 23
5 2 23
-5 -2 23
5 2 23
6 -2 23
6 -2 23
6 2 23
6 2 23
0 -3 23
0 3 23
-1 3 23
1 -3 23
1 3 23
-1 -3 23
1 3 23
2 -3 23
2 -3 23
-2 3 23
-2 -3 23
2 3 23
3 -3 23
3 -3 23
-3 3 23
-3 -3 23
3 3 23
4 -3 23
-4 3 23
4 -3 23
-4 -3 23
4 3 23
5 -3 23
5 -3 23
-5 -3 23
5 3 23
5 3 23
6 -3 23
6 -3 23
6 3 23
6 3 23
0 -4 23
0 4 23
0 4 23
-1 4 23
1 -4 23
-1 -4 23
1 4 23
1 4 23
-2 4 23
2 -4 23
2 4 23
-2 -4 23
2 4 23
3 -4 23
-3 4 23
3 -4 23
-3 -4 23
3 4 23
4 -4 23
-4 4 23
4 -4 23
4 4 23
-4 -4 23
4 4 23
-5 4 23
5 -4 23
5 -4 23
5 4 23
-5 -4 23
5 4 23
6 -4 23
6 -4 23
6 4 23
6 4 23
0 5 23
0 -5 23
1 -5 23
-1 5 23
-1 -5 23
1 5 23
1 5 23
2 -5 23
-2 5 23
-2 -5 23
2 5 23
3 -5 23
3 -5 23
-3 5 23
3 5 23
3 5 23
-3 -5 23
4 -5 23
4 -5 23
4 5 23
4 5 23
-4 -5 23
5 -5 23
5 -5 23
-5 5 23
-5 -5 23
5 5 23
5 5 23
6 -5 23
6 -5 23
6 5 23
6 5 23
0 -6 23
1 -6 23
1 6 -23
-1 -6 23
2 6 -23
2 -6 23
2 6 23
2 6 23
-2 -6 23
3 -6 23
-3 6 23
3 -6 23
-3 -6 23
3 6 23
3 6 23
-4 6 23
4 -6 23
4 6 23
4 6 23
-4 -6 23
4 6 23
5 -6 23
5 -6 23
5 6 23
5 6 23
-5 -6 23
0 7 -23
0 -7 23
1 7 -23
-1 7 23
1 -7 23
-1 -7 23
1 7 23
2 7 -23
-2 7 23
2 -7 23
2 7 23
-2 -7 23
-3 7 23
3 -7 23
3 -7 23
3 7 -23
3 7 23
-3 -7 23
4 -7 23
-4 7 23
4 7 23
-4 -7 23
4 7 23
4 7 23
-5 7 23
5 -7 23
5 -7 23
-5 -7 23
5 7 23
5 7 23
0 8 -23
0 8 23
0 -8 23
1 -8 23
-1 8 23
1 8 -23
-1 -8 23
1 8 23
2 -8 23
-2 8 23
2 8 -23
-2 -8 23
2 8 23
-3 8 23
3 -8 23
3 8 23
-3 -8 23
4 -8 23
-4 8 23
-4 8 23
-4 -8 23
4 8 23
4 8 23
0 9 23
0 -9 23
0 9 -23
1 -9 23
-1 9 23
1 9 -23
-1 -9 23
1 9 23
1 9 23
2 -9 23
-2 9 23
2 -9 23
2 9 -23
-2 -9 23
2 9 23
3 -9 23
3 9 -23
-3 9 23
-3 9 23
3 9 23
-3 -9 23
0 -10 23
0 10 23
0 10 23
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1 10 -23
-1 10 23
1 -10 23
-1 -10 23
1 10 23
-2 10 23
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2 -10 23
-2 10 23
2 10 23
-2 -10 23
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-1 0 24
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-4 -1 24
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-5 1 24
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5 1 24
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5 1 24
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6 -1 24
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6 1 24
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-1 -2 24
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-3 -2 24
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3 2 24
-4 2 24
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1 -3 24
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-3 3 24
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3 3 24
-3 -3 24
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-4 -3 24
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-5 -3 24
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5 3 24
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6 -3 24
6 3 24
6 3 24
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0 -4 24
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-1 4 24
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-1 -4 24
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-2 4 24
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-3 4 24
3 -4 24
3 -4 24
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3 4 24
-3 -4 24
4 -4 24
-4 -4 24
4 4 24
5 -4 24
-5 4 24
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1 -5 24
-1 5 24
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-3 -6 24
-4 6 24
4 -6 24
4 6 24
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4 6 24
5 -6 24
-5 6 24
5 6 24
5 6 24
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0 -7 24
1 -7 24
-1 7 24
1 7 24
-1 -7 24
2 -7 24
-2 7 24
2 -7 24
-2 -7 24
2 7 24
-3 7 24
3 -7 24
-3 -7 24
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3 7 24
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-4 7 24
4 7 24
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-2 -8 24
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3 -8 24
-3 -8 24
3 8 24
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0 9 24
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-1 9 24
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-2 9 24
-2 9 24
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-2 -9 24
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0 0 25
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-2 1 25
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-2 -1 25
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-2 -1 25
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-3 1 25
3 -1 25
3 -1 25
-3 -1 25
3 1 25
3 1 25
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-4 1 25
-4 -1 25
4 1 25
-5 1 25
5 -1 25
5 1 25
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0 2 25
0 -2 25
0 -2 25
1 -2 25
1 -2 25
-1 2 25
1 2 25
1 2 25
-1 -2 25
-1 -2 25
2 -2 25
2 -2 25
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-2 -2 25
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3 -2 25
3 -2 25
3 2 25
-3 -2 25
-3 -2 25
4 -2 25
-4 2 25
-4 -2 25
5 -2 25
5 2 25
5 2 25
0 -3 25
0 -3 25
0 3 25
1 -3 25
1 -3 25
-1 3 25
1 3 25
1 3 25
-1 -3 25
2 -3 25
-2 3 25
2 -3 25
-2 -3 25
2 3 25
-3 3 25
3 -3 25
3 -3 25
3 3 25
3 3 25
-3 -3 25
4 3 25
-4 -3 25
5 3 25
5 3 25
0 -4 25
0 4 25
1 -4 25
1 -4 25
-1 4 25
-1 -4 25
-2 4 25
2 -4 25
2 -4 25
2 4 25
-2 -4 25
3 -4 25
3 -4 25
-3 -4 25
3 4 25
3 4 25
4 -4 25
-4 4 25
-4 -4 25
4 4 25
5 -4 25
5 4 25
0 -5 25
1 -5 25
1 -5 25
-1 -5 25
1 5 25
2 -5 25
2 -5 25
2 5 25
2 5 25
-2 -5 25
-3 5 25
3 5 25
-4 5 25
4 -5 25
4 5 25
-4 -5 25
0 -6 25
0 6 25
1 -6 25
-1 6 25
1 -6 25
-1 -6 25
1 6 25
2 -6 25
-2 6 25
2 -6 25
-2 -6 25
2 6 25
3 -6 25
-3 6 25
-3 -6 25
3 6 25
-4 6 25
4 -6 25
4 6 25
0 -7 25
0 7 25
1 -7 25
-1 7 25
1 -7 25
-1 -7 25
1 7 25
2 -7 25
-2 7 25
2 -7 25
-2 -7 25
2 7 25
-3 7 25
-3 -7 25
3 7 25
0 8 25
0 -8 25
-1 8 25
1 -8 25
1 -8 25
1 8 25
1 8 25
-1 -8 25
-2 8 25
2 -8 25
-2 -8 25
2 8 25
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0 0 26
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0 -1 26
0 -1 26
0 1 26
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-1 1 26
1 -1 26
1 -1 26
1 1 26
-1 -1 26
1 1 26
-2 1 26
2 -1 26
2 -1 26
-2 -1 26
2 1 26
-2 -1 26
2 1 26
3 -1 26
3 -1 26
3 1 26
-4 1 26
4 -1 26
4 1 26
-4 -1 26
0 -2 26
0 2 26
0 2 26
0 -2 26
-1 2 26
1 -2 26
1 -2 26
1 2 26
-1 -2 26
-1 -2 26
1 2 26
-2 2 26
2 -2 26
2 -2 26
2 2 26
2 2 26
-2 -2 26
-2 -2 26
3 -2 26
-3 -2 26
3 2 26
3 2 26
4 -2 26
-4 2 26
-4 -2 26
4 2 26
0 -3 26
0 3 26
0 -3 26
1 -3 26
1 -3 26
-1 3 26
1 3 26
1 3 26
-1 -3 26
-2 3 26
2 -3 26
2 -3 26
-2 -3 26
-2 -3 26
2 3 26
3 -3 26
-3 3 26
3 3 26
-3 -3 26
-3 -3 26
4 -3 26
4 3 26
0 -4 26
0 -4 26
1 -4 26
-1 4 26
1 -4 26
-1 -4 26
-1 -4 26
2 -4 26
2 -4 26
-2 -4 26
2 4 26
2 4 26
-2 -4 26
3 -4 26
-3 -4 26
3 4 26
-3 -4 26
-4 4 26
4 -4 26
-4 -4 26
0 5 26
0 -5 26
0 -5 26
-1 5 26
1 -5 26
1 -5 26
-1 -5 26
1 5 26
2 -5 26
2 -5 26
-2 5 26
2 5 26
-2 -5 26
2 5 26
-3 5 26
3 -5 26
-3 -5 26
3 5 26
0 -6 26
0 -6 26
0 6 26
-1 6 26
1 -6 26
1 -6 26
-1 -6 26
1 6 26
2 -6 26
-2 6 26
-2 -6 26
0 -7 26
0 -7 26
0 7 26
-1 7 26
1 -7 26
1 -7 26
1 7 26
-1 -7 26
0 0 27
0 0 27
1 0 27
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1 0 27
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2 0 27
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-3 0 27
3 0 27
0 1 27
0 1 27
0 -1 27
0 -1 27
1 -1 27
-1 1 27
1 -1 27
1 1 27
-1 -1 27
-1 -1 27
1 1 27
2 -1 27
2 -1 27
-2 1 27
2 1 27
-2 -1 27
-3 1 27
3 -1 27
-3 -1 27
3 1 27
0 2 27
0 -2 27
0 -2 27
0 2 27
1 -2 27
1 -2 27
-1 2 27
1 2 27
-1 -2 27
-1 -2 27
1 2 27
-2 2 27
2 -2 27
2 -2 27
-2 -2 27
-2 -2 27
2 2 27
3 -2 27
-3 2 27
3 2 27
-3 -2 27
0 -3 27
0 -3 27
1 -3 27
-1 3 27
1 -3 27
-1 -3 27
-1 -3 27
1 3 27
2 -3 27
2 -3 27
-2 -3 27
2 3 27
-2 -3 27
3 -3 27
-3 -3 27
3 3 27
0 -4 27
0 4 27
0 -4 27
1 -4 27
1 -4 27
-1 -4 27
1 4 27
-1 -4 27
2 -4 27
-2 4 27
2 -4 27
-2 -4 27
-2 -4 27
0 -5 27
0 -5 27
0 5 27
1 -5 27
-1 5 27
1 -5 27
-1 -5 27
-1 -5 27
1 5 27
0 0 28
0 0 28
-1 0 28
1 0 28
1 0 28
2 0 28
-2 0 28
0 1 28
0 -1 28
0 -1 28
-1 1 28
1 -1 28
1 -1 28
1 1 28
-1 -1 28
-1 -1 28
1 1 28
-2 1 28
2 -1 28
2 1 28
-2 -1 28
0 -2 28
0 -2 28
1 -2 28
-1 2 28
1 -2 28
-1 -2 28
-1 -2 28
0 -3 28
0 -3 28
1 -3 28
-1 -3 28
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1C O1 H1D . . 100(8) ?
C1A N1A H1A . . 126.2 ?
C4A N1A H1A . . 126.2 ?
C4A N1A C1A . . 107.7(2) ?
N1A C1A H1AA . . 124.4 ?
C2A C1A N1A . . 111.2(3) ?
C2A C1A H1AA . . 124.4 ?
C5A N2A C4A . . 112.8(2) ?
C1A C2A H2A . . 126.9 ?
C1A C2A C3A . . 106.3(3) ?
C3A C2A H2A . . 126.9 ?
C5A N3A C6A . . 118.4(3) ?
C4A C3A C2A . . 106.1(2) ?
C6A C3A C2A . . 137.7(2) ?
C6A C3A C4A . . 116.2(2) ?
C9A N4A N5A . . 104.7(2) ?
N1A C4A C3A . . 108.7(2) ?
N2A C4A N1A . . 126.0(2) ?
N2A C4A C3A . . 125.2(3) ?
N4A N5A C10A . . 120.8(2) ?
C8A N5A N4A . . 112.0(2) ?
C8A N5A C10A . . 127.0(2) ?
N2A C5A N3A . . 128.1(3) ?
N2A C5A H5A . . 116.0 ?
N3A C5A H5A . . 116.0 ?
N3A C6A C3A . . 119.2(2) ?
N3A C6A C7A . . 118.4(2) ?
C3A C6A C7A . . 122.4(2) ?
C8A C7A C6A . . 127.4(2) ?
C8A C7A C9A . . 104.4(2) ?
C9A C7A C6A . . 128.2(2) ?
N5A C8A C7A . . 107.6(2) ?
N5A C8A H8A . . 126.2 ?
C7A C8A H8A . . 126.2 ?
N4A C9A C7A . . 111.3(2) ?
N4A C9A H9A . . 124.3 ?
C7A C9A H9A . . 124.3 ?
N5A C10A H10A . . 107.7 ?
N5A C10A C11A . . 110.2(2) ?
N5A C10A C13A . . 110.9(2) ?
C11A C10A H10A . . 107.7 ?
C13A C10A H10A . . 107.7 ?
C13A C10A C11A . . 112.3(2) ?
C10A C11A H11A . . 109.2 ?
C10A C11A H11B . . 109.2 ?
H11A C11A H11B . . 107.9 ?
C12A C11A C10A . . 112.1(3) ?
C12A C11A H11A . . 109.2 ?
C12A C11A H11B . . 109.2 ?
N6A C12A C11A . . 178.5(4) ?
C10A C13A H13A . . 108.7 ?
C10A C13A C14A . . 114.2(3) ?
C10A C13A C17A . . 113.6(3) ?
C14A C13A H13A . . 108.7 ?
C14A C13A C17A . . 102.6(3) ?
C17A C13A H13A . . 108.7 ?
C13A C14A H14A . . 110.8 ?
C13A C14A H14B . . 110.8 ?
H14A C14A H14B . . 108.8 ?
C15A C14A C13A . . 104.9(3) ?
C15A C14A H14A . . 110.8 ?
C15A C14A H14B . . 110.8 ?
C14A C15A H15A . . 110.1 ?
C14A C15A H15B . . 110.1 ?
C14A C15A C16A . . 108.1(3) ?
H15A C15A H15B . . 108.4 ?
C16A C15A H15A . . 110.1 ?
C16A C15A H15B . . 110.1 ?
C15A C16A H16A . . 110.5 ?
C15A C16A H16B . . 110.5 ?
C15A C16A C17A . . 106.3(4) ?
H16A C16A H16B . . 108.7 ?
C17A C16A H16A . . 110.5 ?
C17A C16A H16B . . 110.5 ?
C13A C17A H17A . . 110.7 ?
C13A C17A H17B . . 110.7 ?
C16A C17A C13A . . 105.4(3) ?
C16A C17A H17A . . 110.7 ?
C16A C17A H17B . . 110.7 ?
H17A C17A H17B . . 108.8 ?
C1B N1B H1B . . 125.7 ?
C4B N1B H1B . . 125.7 ?
C4B N1B C1B . . 108.6(3) ?
N1B C1B H1BA . . 124.5 ?
N1B C1B C2B . . 111.1(3) ?
C2B C1B H1BA . . 124.5 ?
C5B N2B C4B . . 112.4(2) ?
C1B C2B H2B . . 127.3 ?
C1B C2B C3B . . 105.4(3) ?
C3B C2B H2B . . 127.3 ?
C5B N3B C6B . . 118.7(3) ?
C4B C3B C2B . . 106.9(3) ?
C6B C3B C2B . . 137.4(3) ?
C6B C3B C4B . . 115.7(3) ?
C9B N4B N5B . . 104.5(2) ?
N1B C4B C3B . . 108.0(3) ?
N2B C4B N1B . . 126.0(3) ?
N2B C4B C3B . . 126.0(3) ?
N4B N5B C10B . . 122.3(2) ?
C8B N5B N4B . . 112.0(2) ?
C8B N5B C10B . . 125.0(2) ?
N2B C5B N3B . . 128.3(3) ?
N2B C5B H5B . . 115.8 ?
N3B C5B H5B . . 115.8 ?
N3B C6B C3B . . 118.9(2) ?
N3B C6B C7B . . 115.7(2) ?
C3B C6B C7B . . 125.4(2) ?
C8B C7B C6B . . 125.1(2) ?
C8B C7B C9B . . 103.7(2) ?
C9B C7B C6B . . 131.1(3) ?
N5B C8B C7B . . 107.7(2) ?
N5B C8B H8B . . 126.1 ?
C7B C8B H8B . . 126.1 ?
N4B C9B C7B . . 112.0(3) ?
N4B C9B H9B . . 124.0 ?
C7B C9B H9B . . 124.0 ?
N5B C10B H10B . . 107.0 ?
N5B C10B C11B . . 110.5(2) ?
N5B C10B C13B . . 113.7(3) ?
C11B C10B H10B . . 107.0 ?
C13B C10B H10B . . 107.0 ?
C13B C10B C11B . . 111.3(2) ?
C10B C11B H11C . . 109.0 ?
C10B C11B H11D . . 109.0 ?
H11C C11B H11D . . 107.8 ?
C12B C11B C10B . . 112.7(3) ?
C12B C11B H11C . . 109.0 ?
C12B C11B H11D . . 109.0 ?
N6B C12B C11B . . 177.2(5) ?
C10B C13B H13B . . 106.4 ?
C14B C13B C10B . . 114.7(3) ?
C14B C13B H13B . . 106.4 ?
C17B C13B C10B . . 117.3(3) ?
C17B C13B H13B . . 106.4 ?
C17B C13B C14B . . 104.9(4) ?
C13B C14B H14C . . 111.1 ?
C13B C14B H14D . . 111.1 ?
C13B C14B C15B . . 103.5(4) ?
H14C C14B H14D . . 109.0 ?
C15B C14B H14C . . 111.1 ?
C15B C14B H14D . . 111.1 ?
C14B C15B H15C . . 110.0 ?
C14B C15B H15D . . 110.0 ?
H15C C15B H15D . . 108.4 ?
C16B C15B C14B . . 108.4(4) ?
C16B C15B H15C . . 110.0 ?
C16B C15B H15D . . 110.0 ?
C15B C16B H16C . . 110.3 ?
C15B C16B H16D . . 110.3 ?
C15B C16B C17B . . 107.0(4) ?
H16C C16B H16D . . 108.6 ?
C17B C16B H16C . . 110.3 ?
C17B C16B H16D . . 110.3 ?
C13B C17B C16B . . 103.3(4) ?
C13B C17B H17C . . 111.1 ?
C13B C17B H17D . . 111.1 ?
C16B C17B H17C . . 111.1 ?
C16B C17B H17D . . 111.1 ?
H17C C17B H17D . . 109.1 ?
H2C O2 H2D . . 109(8) ?
H3A O3 H3B . . 104(8) ?
H4A O4 H4B . . 125(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 H1C . 0.868(14) ?
O1 H1D . 0.863(14) ?
N1A H1A . 0.8600 ?
N1A C1A . 1.373(4) ?
N1A C4A . 1.349(4) ?
C1A H1AA . 0.9300 ?
C1A C2A . 1.346(4) ?
N2A C4A . 1.337(4) ?
N2A C5A . 1.328(4) ?
C2A H2A . 0.9300 ?
C2A C3A . 1.427(4) ?
N3A C5A . 1.345(4) ?
N3A C6A . 1.346(4) ?
C3A C4A . 1.414(4) ?
C3A C6A . 1.400(4) ?
N4A N5A . 1.355(3) ?
N4A C9A . 1.331(4) ?
N5A C8A . 1.337(3) ?
N5A C10A . 1.469(3) ?
C5A H5A . 0.9300 ?
N6A C12A . 1.137(5) ?
C6A C7A . 1.467(3) ?
C7A C8A . 1.371(4) ?
C7A C9A . 1.407(4) ?
C8A H8A . 0.9300 ?
C9A H9A . 0.9300 ?
C10A H10A . 0.9800 ?
C10A C11A . 1.536(4) ?
C10A C13A . 1.519(4) ?
C11A H11A . 0.9700 ?
C11A H11B . 0.9700 ?
C11A C12A . 1.464(5) ?
C13A H13A . 0.9800 ?
C13A C14A . 1.533(4) ?
C13A C17A . 1.534(4) ?
C14A H14A . 0.9700 ?
C14A H14B . 0.9700 ?
C14A C15A . 1.502(6) ?
C15A H15A . 0.9700 ?
C15A H15B . 0.9700 ?
C15A C16A . 1.503(7) ?
C16A H16A . 0.9700 ?
C16A H16B . 0.9700 ?
C16A C17A . 1.503(6) ?
C17A H17A . 0.9700 ?
C17A H17B . 0.9700 ?
N1B H1B . 0.8600 ?
N1B C1B . 1.358(5) ?
N1B C4B . 1.352(4) ?
C1B H1BA . 0.9300 ?
C1B C2B . 1.371(5) ?
N2B C4B . 1.330(4) ?
N2B C5B . 1.324(4) ?
C2B H2B . 0.9300 ?
C2B C3B . 1.424(4) ?
N3B C5B . 1.337(4) ?
N3B C6B . 1.352(4) ?
C3B C4B . 1.418(4) ?
C3B C6B . 1.396(4) ?
N4B N5B . 1.356(3) ?
N4B C9B . 1.328(4) ?
N5B C8B . 1.338(3) ?
N5B C10B . 1.475(4) ?
C5B H5B . 0.9300 ?
N6B C12B . 1.128(6) ?
C6B C7B . 1.459(3) ?
C7B C8B . 1.379(4) ?
C7B C9B . 1.405(4) ?
C8B H8B . 0.9300 ?
C9B H9B . 0.9300 ?
C10B H10B . 0.9800 ?
C10B C11B . 1.526(4) ?
C10B C13B . 1.522(4) ?
C11B H11C . 0.9700 ?
C11B H11D . 0.9700 ?
C11B C12B . 1.453(5) ?
C13B H13B . 0.9800 ?
C13B C14B . 1.520(6) ?
C13B C17B . 1.484(6) ?
C14B H14C . 0.9700 ?
C14B H14D . 0.9700 ?
C14B C15B . 1.525(7) ?
C15B H15C . 0.9700 ?
C15B H15D . 0.9700 ?
C15B C16B . 1.439(9) ?
C16B H16C . 0.9700 ?
C16B H16D . 0.9700 ?
C16B C17B . 1.519(7) ?
C17B H17C . 0.9700 ?
C17B H17D . 0.9700 ?
O2 H2C . 0.878(14) ?
O2 H2D . 0.872(14) ?
O3 H3A . 0.867(14) ?
O3 H3B . 0.870(14) ?
O4 H4A . 0.872(14) ?
O4 H4B . 0.877(14) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1A H1A O1 4_466 0.86 1.91 2.771(3) 173.7 yes
O1 H1C O2 . 0.868(14) 1.93(2) 2.788(4) 171(10) yes
O1 H1D N3B . 0.863(14) 2.00(3) 2.833(3) 162(9) yes
O2 H2C N3A . 0.878(14) 2.03(3) 2.879(4) 163(9) yes
O2 H2D O4 3_655 0.872(14) 2.12(6) 2.892(4) 147(9) yes
O3 H3A N4A . 0.867(14) 2.14(4) 2.957(3) 157(9) yes
O3 H3B N2B 2_564 0.870(14) 2.142(16) 3.011(4) 177(9) yes
O4 H4A N4B . 0.872(14) 2.20(5) 2.985(3) 150(9) yes
O4 H4B O3 . 0.877(14) 1.99(4) 2.813(4) 156(8) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1A C1A C2A C3A . . . . 0.9(3) ?
C1A N1A C4A N2A . . . . -178.6(3) ?
C1A N1A C4A C3A . . . . -0.2(3) ?
C1A C2A C3A C4A . . . . -1.0(3) ?
C1A C2A C3A C6A . . . . 176.5(3) ?
C2A C3A C4A N1A . . . . 0.8(3) ?
C2A C3A C4A N2A . . . . 179.1(3) ?
C2A C3A C6A N3A . . . . -175.1(3) ?
C2A C3A C6A C7A . . . . 4.8(4) ?
N3A C6A C7A C8A . . . . -160.3(3) ?
N3A C6A C7A C9A . . . . 18.8(4) ?
C3A C6A C7A C8A . . . . 19.8(4) ?
C3A C6A C7A C9A . . . . -161.1(3) ?
N4A N5A C8A C7A . . . . 0.0(3) ?
N4A N5A C10A C11A . . . . 56.7(3) ?
N4A N5A C10A C13A . . . . -68.3(3) ?
C4A N1A C1A C2A . . . . -0.4(3) ?
C4A N2A C5A N3A . . . . 1.6(5) ?
C4A C3A C6A N3A . . . . 2.2(3) ?
C4A C3A C6A C7A . . . . -177.9(2) ?
N5A N4A C9A C7A . . . . 0.2(3) ?
N5A C10A C11A C12A . . . . 58.2(4) ?
N5A C10A C13A C14A . . . . -175.4(3) ?
N5A C10A C13A C17A . . . . -58.2(4) ?
C5A N2A C4A N1A . . . . 175.3(3) ?
C5A N2A C4A C3A . . . . -2.7(4) ?
C5A N3A C6A C3A . . . . -3.3(4) ?
C5A N3A C6A C7A . . . . 176.8(2) ?
C6A N3A C5A N2A . . . . 1.5(5) ?
C6A C3A C4A N1A . . . . -177.4(2) ?
C6A C3A C4A N2A . . . . 1.0(4) ?
C6A C7A C8A N5A . . . . 179.3(2) ?
C6A C7A C9A N4A . . . . -179.4(2) ?
C8A N5A C10A C11A . . . . -128.5(3) ?
C8A N5A C10A C13A . . . . 106.5(3) ?
C8A C7A C9A N4A . . . . -0.2(3) ?
C9A N4A N5A C8A . . . . -0.1(3) ?
C9A N4A N5A C10A . . . . 175.4(2) ?
C9A C7A C8A N5A . . . . 0.1(3) ?
C10A N5A C8A C7A . . . . -175.2(3) ?
C10A C13A C14A C15A . . . . 156.5(4) ?
C10A C13A C17A C16A . . . . -158.6(4) ?
C11A C10A C13A C14A . . . . 60.8(4) ?
C11A C10A C13A C17A . . . . 178.0(3) ?
C13A C10A C11A C12A . . . . -177.6(3) ?
C13A C14A C15A C16A . . . . -19.7(6) ?
C14A C13A C17A C16A . . . . -34.8(5) ?
C14A C15A C16A C17A . . . . -2.1(7) ?
C15A C16A C17A C13A . . . . 23.2(6) ?
C17A C13A C14A C15A . . . . 33.2(5) ?
N1B C1B C2B C3B . . . . -1.2(4) ?
C1B N1B C4B N2B . . . . -179.5(3) ?
C1B N1B C4B C3B . . . . -0.6(3) ?
C1B C2B C3B C4B . . . . 0.7(3) ?
C1B C2B C3B C6B . . . . -178.4(3) ?
C2B C3B C4B N1B . . . . -0.1(3) ?
C2B C3B C4B N2B . . . . 178.8(3) ?
C2B C3B C6B N3B . . . . 179.2(3) ?
C2B C3B C6B C7B . . . . -2.4(5) ?
N3B C6B C7B C8B . . . . -1.1(4) ?
N3B C6B C7B C9B . . . . 176.4(3) ?
C3B C6B C7B C8B . . . . -179.5(3) ?
C3B C6B C7B C9B . . . . -2.0(4) ?
N4B N5B C8B C7B . . . . -0.5(3) ?
N4B N5B C10B C11B . . . . 45.1(4) ?
N4B N5B C10B C13B . . . . -80.9(3) ?
C4B N1B C1B C2B . . . . 1.2(4) ?
C4B N2B C5B N3B . . . . 0.6(5) ?
C4B C3B C6B N3B . . . . 0.1(4) ?
C4B C3B C6B C7B . . . . 178.5(2) ?
N5B N4B C9B C7B . . . . -0.7(3) ?
N5B C10B C11B C12B . . . . 76.3(3) ?
N5B C10B C13B C14B . . . . -66.1(5) ?
N5B C10B C13B C17B . . . . 57.5(4) ?
C5B N2B C4B N1B . . . . -179.9(3) ?
C5B N2B C4B C3B . . . . 1.5(4) ?
C5B N3B C6B C3B . . . . 1.7(4) ?
C5B N3B C6B C7B . . . . -176.8(3) ?
C6B N3B C5B N2B . . . . -2.3(5) ?
C6B C3B C4B N1B . . . . 179.3(2) ?
C6B C3B C4B N2B . . . . -1.9(4) ?
C6B C7B C8B N5B . . . . 178.1(2) ?
C6B C7B C9B N4B . . . . -177.5(3) ?
C8B N5B C10B C11B . . . . -145.3(3) ?
C8B N5B C10B C13B . . . . 88.7(3) ?
C8B C7B C9B N4B . . . . 0.5(3) ?
C9B N4B N5B C8B . . . . 0.7(3) ?
C9B N4B N5B C10B . . . . 171.6(3) ?
C9B C7B C8B N5B . . . . 0.0(3) ?
C10B N5B C8B C7B . . . . -171.0(2) ?
C10B C13B C14B C15B . . . . 159.8(5) ?
C10B C13B C17B C16B . . . . -164.8(4) ?
C11B C10B C13B C14B . . . . 168.3(4) ?
C11B C10B C13B C17B . . . . -68.1(4) ?
C13B C10B C11B C12B . . . . -156.3(3) ?
C13B C14B C15B C16B . . . . -11.3(8) ?
C14B C13B C17B C16B . . . . -36.4(5) ?
C14B C15B C16B C17B . . . . -11.0(9) ?
C15B C16B C17B C13B . . . . 29.5(8) ?
C17B C13B C14B C15B . . . . 29.7(6) ?
_cod_database_fobs_code 2023210