#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:40:31 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/83/7158302.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_7158302
loop_
_publ_author_name
'Rithchumpon, Puracheth'
'Intakaew, Neeranuth'
'Khamto, Nopawit'
'Yimklan, Saranpong'
'Nimmanpipug, Piyarat'
'Thavornyutikarn, Praput'
'Meepowpan, Puttinan'
_publ_section_title
;
Synthesis and application of methyl itaconate-anthracene adducts in
configuration assignment of chiral secondary alcohols by 1H
NMR.
;
_journal_issue 41
_journal_name_full 'Organic & biomolecular chemistry'
_journal_page_first 8955
_journal_page_last 8967
_journal_paper_doi 10.1039/d1ob01387d
_journal_volume 19
_journal_year 2021
_chemical_absolute_configuration rm
_chemical_formula_moiety 'C24 H26 O4'
_chemical_formula_sum 'C24 H25 O4'
_chemical_formula_weight 377.44
_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 geom
_atom_sites_solution_primary dual
_audit_creation_date 2021-07-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-06 deposited with the CCDC. 2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 10.1003(3)
_cell_length_b 10.1984(3)
_cell_length_c 20.2551(5)
_cell_measurement_reflns_used 13440
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 25.9750
_cell_measurement_theta_min 2.2210
_cell_volume 2086.42(10)
_computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_type HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -77.00 -2.00 0.50 11.70 -- -9.67 -27.00 -24.00 150
2 \w -12.00 48.00 0.50 11.70 -- 10.38-107.00 140.00 120
3 \w -13.00 48.00 0.50 11.70 -- 10.38-106.00-126.00 122
4 \w -58.00 -3.00 0.50 11.70 -- -9.67 125.00 -30.00 110
5 \w 3.00 59.00 0.50 11.70 -- 10.38-125.00 -60.00 112
6 \w -54.00 23.00 0.50 11.70 -- 10.38 -37.00 -60.00 154
7 \w -54.00 23.00 0.50 11.70 -- 10.38 -37.00 -90.00 154
8 \w 3.00 74.00 0.50 11.70 -- 10.38 27.00 138.00 142
9 \w -2.00 75.00 0.50 11.70 -- 10.38 37.00 -30.00 154
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0132594000
_diffrn_orient_matrix_UB_12 0.0665211000
_diffrn_orient_matrix_UB_13 -0.0077934000
_diffrn_orient_matrix_UB_21 -0.0205915000
_diffrn_orient_matrix_UB_22 0.0111916000
_diffrn_orient_matrix_UB_23 0.0330011000
_diffrn_orient_matrix_UB_31 0.0658187000
_diffrn_orient_matrix_UB_32 0.0168939000
_diffrn_orient_matrix_UB_33 0.0087615000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0482
_diffrn_reflns_av_unetI/netI 0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 23892
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.408
_diffrn_reflns_theta_min 2.011
_diffrn_source 'micro-focus sealed X-ray tube'
_diffrn_source_type 'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 0.081
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.67626
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour 'clear light colourless'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_modifier light
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.202
_exptl_crystal_description block
_exptl_crystal_F_000 804
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.3
_refine_diff_density_max 0.460
_refine_diff_density_min -0.244
_refine_diff_density_rms 0.054
_refine_ls_abs_structure_details
;
Flack x determined using 1089 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.7(4)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.067
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 256
_refine_ls_number_reflns 4502
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.067
_refine_ls_R_factor_all 0.0834
_refine_ls_R_factor_gt 0.0625
_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^)+(0.1234P)^2^+0.0401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1803
_refine_ls_wR_factor_ref 0.1969
_reflns_Friedel_coverage 0.737
_reflns_Friedel_fraction_full 1.000
_reflns_Friedel_fraction_max 0.932
_reflns_number_gt 3251
_reflns_number_total 4502
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1ob01387d2.cif
_cod_data_source_block pm10as040419
_cod_depositor_comments
'Adding full bibliography for 7158301--7158304.cif.'
_cod_database_code 7158302
_shelx_shelxl_version_number 2018/3
_chemical_oxdiff_formula 'C H O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 26.32
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
C00E(H00E), C00F(H00F), C00P(H00R)
2.b Secondary CH2 refined with riding coordinates:
C007(H00A,H00B), C00H(H00C,H00H), C00Q(H00S,H00T)
2.c Aromatic/amide H refined with riding coordinates:
C00D(H00D), C00G(H00G), C00I(H00I), C00K(H00M), C00L(H00N), C00M(H00O),
C00N(H00P), C00O(H00Q)
2.d Idealised Me refined as rotating group:
C00J(H00J,H00K,H00L), C00R(H00U,H00V,H00W), C1(H1A,H1B,H1C)
;
_smtbx_masks_void_probe_radius 1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL pm10as040419_a.res in P2(1)2(1)2(1)
pm10as040419.res
created by SHELXL-2018/3 at 16:22:40 on 03-Jul-2021
REM Old TITL pm10as040419_a.res in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1): R1 0.205, Rweak 0.032, Alpha 0.002
REM 0.480 for 24 systematic absences, Orientation as input
REM Flack x = -9.990 ( 9.990 ) from 1145 Parsons' quotients
REM Formula found by SHELXT: C22 O5
CELL 0.71073 10.1003 10.1984 20.2551 90 90 90
ZERR 4 0.0003 0.0003 0.0005 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 O
UNIT 96 100 16
L.S. 99
PLAN 40
CONF
BOND
list 4
fmap 2
acta
MORE -1
BOND $H
ABIN
REM
REM
REM
WGHT 0.123400 0.040100
FVAR 0.39988
O001 3 0.891527 0.445488 0.538563 11.00000 0.04325 0.08075 =
0.07259 0.00540 -0.00693 -0.00276
O002 3 0.596860 0.508431 0.336161 11.00000 0.06842 0.08257 =
0.06664 0.01407 0.00435 0.00300
O003 3 0.620812 0.305113 0.374074 11.00000 0.09789 0.06912 =
0.07964 -0.00170 0.01651 0.01672
O004 3 0.852301 0.507155 0.436009 11.00000 0.04882 0.13195 =
0.08619 0.03563 -0.00159 -0.01361
C005 1 0.813660 0.463837 0.486825 11.00000 0.04343 0.05263 =
0.06974 0.00665 -0.00054 0.00339
C006 1 0.601144 0.418875 0.383990 11.00000 0.04204 0.06242 =
0.06795 0.00891 0.00077 0.00336
C007 1 0.675280 0.418997 0.501303 11.00000 0.04211 0.06440 =
0.06637 0.01214 -0.00311 -0.00359
AFIX 23
H00A 2 0.651924 0.445987 0.545722 11.00000 -1.20000
H00B 2 0.673000 0.323947 0.499992 11.00000 -1.20000
AFIX 0
C008 1 0.570503 0.472787 0.452904 11.00000 0.03620 0.05149 =
0.06719 0.00820 0.00032 -0.00094
C009 1 0.330982 0.465225 0.425509 11.00000 0.03630 0.07728 =
0.05703 -0.00326 0.00518 -0.00274
C00A 1 0.387673 0.597219 0.543330 11.00000 0.04041 0.06404 =
0.06623 -0.00453 -0.00376 -0.00249
C00B 1 0.398460 0.459862 0.540602 11.00000 0.03723 0.06804 =
0.06249 0.00117 -0.00189 -0.00604
C00C 1 0.321021 0.601455 0.428855 11.00000 0.04612 0.07636 =
0.05819 0.00491 0.00538 0.01118
C00D 1 0.356576 0.656817 0.602528 11.00000 0.06348 0.07939 =
0.07316 -0.01548 -0.00312 0.00146
AFIX 43
H00D 2 0.351316 0.747714 0.605114 11.00000 -1.20000
AFIX 0
C00E 1 0.432295 0.410558 0.472362 11.00000 0.04197 0.05250 =
0.06190 -0.00016 0.00043 -0.00586
AFIX 13
H00E 2 0.434919 0.314551 0.470791 11.00000 -1.20000
AFIX 0
C00F 1 0.413881 0.662303 0.478033 11.00000 0.05252 0.05294 =
0.07377 0.00265 -0.00023 0.00600
AFIX 13
H00F 2 0.402653 0.757620 0.480545 11.00000 -1.20000
AFIX 0
C00G 1 0.376155 0.384387 0.595865 11.00000 0.05223 0.07149 =
0.06733 0.00971 -0.00570 -0.01379
AFIX 43
H00G 2 0.384007 0.293603 0.594006 11.00000 -1.20000
AFIX 0
C00H 1 0.557163 0.623830 0.457975 11.00000 0.04847 0.05308 =
0.07867 0.00515 0.00239 -0.00554
AFIX 23
H00C 2 0.578724 0.663325 0.415757 11.00000 -1.20000
H00H 2 0.619087 0.656916 0.490569 11.00000 -1.20000
AFIX 0
C00I 1 0.251204 0.394003 0.382790 11.00000 0.05226 0.09995 =
0.05669 -0.01109 0.00482 -0.01154
AFIX 43
H00I 2 0.259846 0.303475 0.379333 11.00000 -1.20000
AFIX 0
C00J 1 1.030859 0.474323 0.530181 11.00000 0.04013 0.08832 =
0.10185 0.00177 -0.00687 -0.00380
AFIX 137
H00J 2 1.062131 0.434650 0.490129 11.00000 -1.50000
H00K 2 1.079618 0.439898 0.566987 11.00000 -1.50000
H00L 2 1.043223 0.567543 0.527868 11.00000 -1.50000
AFIX 0
C00K 1 0.341487 0.446846 0.654810 11.00000 0.07091 0.11406 =
0.05614 0.00728 0.00141 -0.01053
AFIX 43
H00M 2 0.323847 0.396854 0.692189 11.00000 -1.20000
AFIX 0
C00L 1 0.333153 0.580803 0.658231 11.00000 0.08192 0.10625 =
0.06333 -0.01668 -0.00117 -0.00078
AFIX 43
H00N 2 0.311716 0.621009 0.698031 11.00000 -1.20000
AFIX 0
C00M 1 0.229830 0.666300 0.388968 11.00000 0.07106 0.10662 =
0.06436 0.00703 0.00260 0.02866
AFIX 43
H00O 2 0.223750 0.757248 0.390396 11.00000 -1.20000
AFIX 0
C00N 1 0.157668 0.461519 0.345131 11.00000 0.05360 0.18173 =
0.05496 -0.01588 -0.00842 -0.00348
AFIX 43
H00P 2 0.100312 0.414870 0.317957 11.00000 -1.20000
AFIX 0
C00O 1 0.149069 0.596324 0.347630 11.00000 0.07428 0.14736 =
0.06310 0.00798 -0.00413 0.03243
AFIX 43
H00Q 2 0.088146 0.639957 0.321124 11.00000 -1.20000
AFIX 0
C00P 1 0.612594 0.461664 0.267559 11.00000 0.11725 0.12918 =
0.07221 0.02457 0.01279 -0.00576
AFIX 13
H00R 2 0.632648 0.367771 0.265112 11.00000 -1.20000
AFIX 0
C00Q 1 0.711974 0.540995 0.236799 11.00000 0.15180 0.38700 =
0.16160 -0.05275 0.09255 -0.08342
AFIX 23
H00S 2 0.717805 0.507763 0.192023 11.00000 -1.20000
H00T 2 0.671866 0.627111 0.233147 11.00000 -1.20000
AFIX 0
C00R 1 0.820247 0.561473 0.251809 11.00000 0.15717 0.37303 =
0.16097 -0.02583 -0.00723 -0.07798
AFIX 137
H00U 2 0.875347 0.560767 0.213192 11.00000 -1.50000
H00V 2 0.849702 0.494955 0.281957 11.00000 -1.50000
H00W 2 0.825755 0.645730 0.272762 11.00000 -1.50000
AFIX 0
C1 1 0.490695 0.495622 0.233877 11.00000 0.15172 0.79076 =
0.07594 0.02505 -0.02151 0.04437
AFIX 137
H1A 2 0.416644 0.462674 0.258526 11.00000 -1.50000
H1B 2 0.490689 0.457437 0.190556 11.00000 -1.50000
H1C 2 0.484024 0.589244 0.230241 11.00000 -1.50000
AFIX 0
HKLF 4
REM pm10as040419_a.res in P2(1)2(1)2(1)
REM wR2 = 0.1969, GooF = S = 1.067, Restrained GooF = 1.067 for all data
REM R1 = 0.0625 for 3251 Fo > 4sig(Fo) and 0.0834 for all 4502 data
REM 256 parameters refined using 0 restraints
END
WGHT 0.1227 0.0935
REM Highest difference peak 0.460, deepest hole -0.244, 1-sigma level 0.054
Q1 1 0.8035 0.5256 0.1899 11.00000 0.05 0.46
Q2 1 0.4746 0.4272 0.2382 11.00000 0.05 0.22
Q3 1 0.6945 0.5524 0.2218 11.00000 0.05 0.19
Q4 1 0.1915 0.2010 0.3246 11.00000 0.05 0.16
Q5 1 0.9617 0.6529 0.1779 11.00000 0.05 0.16
Q6 1 0.8386 0.4327 0.2543 11.00000 0.05 0.16
Q7 1 0.3206 0.2452 0.4100 11.00000 0.05 0.15
Q8 1 0.4576 0.4426 0.6772 11.00000 0.05 0.14
Q9 1 0.8873 0.5248 0.1485 11.00000 0.05 0.13
Q10 1 0.7270 0.5987 0.1364 11.00000 0.05 0.13
Q11 1 0.7782 0.5738 0.5738 11.00000 0.05 0.13
Q12 1 0.9194 0.4254 0.2250 11.00000 0.05 0.13
Q13 1 0.0598 0.7950 0.3094 11.00000 0.05 0.13
Q14 1 0.9578 0.3790 0.1924 11.00000 0.05 0.13
Q15 1 0.3469 0.8628 0.4230 11.00000 0.05 0.13
Q16 1 0.0923 0.8175 0.2973 11.00000 0.05 0.12
Q17 1 0.4383 0.3519 0.6745 11.00000 0.05 0.12
Q18 1 1.0430 0.5506 0.5749 11.00000 0.05 0.12
Q19 1 0.0885 0.2079 0.3928 11.00000 0.05 0.12
Q20 1 0.3559 0.3259 0.6985 11.00000 0.05 0.12
Q21 1 0.5267 0.6079 0.2401 11.00000 0.05 0.11
Q22 1 0.5539 0.6591 0.5494 11.00000 0.05 0.11
Q23 1 0.4965 0.5182 0.1777 11.00000 0.05 0.11
Q24 1 -0.0189 0.7239 0.2861 11.00000 0.05 0.11
Q25 1 0.3558 0.4998 0.6596 11.00000 0.05 0.11
Q26 1 0.1345 0.7225 0.2999 11.00000 0.05 0.11
Q27 1 0.1388 0.3034 0.2988 11.00000 0.05 0.11
Q28 1 0.5379 0.2271 0.6186 11.00000 0.05 0.11
Q29 1 0.1195 0.2932 0.4263 11.00000 0.05 0.11
Q30 1 0.7211 0.6633 0.3388 11.00000 0.05 0.11
Q31 1 0.7911 0.4585 0.5857 11.00000 0.05 0.11
Q32 1 0.4913 0.6175 0.1766 11.00000 0.05 0.11
Q33 1 0.6887 0.5630 0.5713 11.00000 0.05 0.11
Q34 1 0.2527 0.6586 0.6906 11.00000 0.05 0.11
Q35 1 0.5835 0.4945 0.5870 11.00000 0.05 0.11
Q36 1 0.4804 0.7773 0.6166 11.00000 0.05 0.11
Q37 1 0.3185 0.8040 0.4509 11.00000 0.05 0.10
Q38 1 0.2551 0.8223 0.3883 11.00000 0.05 0.10
Q39 1 0.1781 0.6242 0.2688 11.00000 0.05 0.10
Q40 1 0.3609 0.5466 0.5445 11.00000 0.05 0.10
;
_shelx_res_checksum 75590
_shelx_fab_file
;
-12 -3 -8 -0.0625 -0.0091
-12 -3 -7 0.0631 -0.0228
-12 -3 -6 0.0606 0.0036
-12 -3 -5 -0.0900 0.0314
-12 -3 -4 -0.0564 0.0008
-12 -3 -3 0.1155 -0.0274
-12 -3 -2 0.0524 -0.0018
-12 -3 -1 -0.1310 0.0108
-12 -2 -9 0.0390 -0.1107
-12 -2 -8 0.0157 -0.0623
-12 -2 -7 -0.0414 0.1090
-12 -2 -6 -0.0455 0.0630
-12 -2 -5 0.0401 -0.0932
-12 -2 -4 0.0823 -0.0522
-12 -2 -3 -0.0367 0.0632
-12 -2 -2 -0.1131 0.0298
-12 -2 -1 0.0340 -0.0224
-12 -1 -7 -0.0321 0.0273
-12 -1 -6 -0.0133 -0.0046
-12 -1 -5 0.0455 -0.0396
-12 -1 -4 -0.0146 0.0019
-12 -1 -3 -0.0578 0.0351
-12 -1 -2 0.0363 -0.0003
-12 -1 -1 0.0652 -0.0139
-11 -6 -5 -0.0244 -0.0060
-11 -6 -4 -0.0370 -0.0837
-11 -6 -3 0.0188 0.0034
-11 -6 -2 0.0227 0.0924
-11 -5 -9 -0.0239 -0.0728
-11 -5 -8 -0.0174 0.0453
-11 -5 -7 0.0220 0.1022
-11 -5 -6 0.0129 -0.0560
-11 -5 -5 -0.0201 -0.1356
-11 -5 -4 -0.0070 0.0700
-11 -5 -3 0.0149 0.1655
-11 -5 -2 0.0026 -0.0817
-11 -5 -1 -0.0056 -0.1833
-11 -4 -10 0.0147 -0.0119
-11 -4 -9 0.0553 0.0223
-11 -4 -8 -0.0008 0.0178
-11 -4 -7 -0.0607 -0.0299
-11 -4 -6 -0.0106 -0.0272
-11 -4 -5 0.0566 0.0435
-11 -4 -4 0.0148 0.0392
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11 1 0 -0.0001 -0.0726
11 1 1 -0.0027 0.0369
11 1 2 -0.0385 0.0693
11 1 3 0.0064 -0.0375
11 1 4 0.0632 -0.0602
11 1 5 -0.0079 0.0388
11 1 6 -0.0680 0.0483
11 1 7 0.0072 -0.0410
11 1 8 0.0573 -0.0365
11 1 9 -0.0057 0.0435
11 1 10 -0.0420 0.0272
11 1 11 0.0047 -0.0447
11 1 12 0.0318 -0.0212
11 1 13 -0.0047 0.0422
11 2 0 0.0001 0.0105
11 2 1 -0.0143 0.0963
11 2 2 -0.0224 -0.0075
11 2 3 0.0398 -0.0748
11 2 4 0.0444 0.0004
11 2 5 -0.0568 0.0416
11 2 6 -0.0651 0.0074
11 2 7 0.0633 -0.0103
11 2 8 0.0819 -0.0127
11 2 9 -0.0607 -0.0092
11 2 10 -0.0916 0.0143
11 2 11 0.0524 0.0153
11 2 12 0.0914 -0.0136
11 2 13 -0.0423 -0.0132
11 3 0 0.0002 0.1375
11 3 1 0.0059 -0.1376
11 3 2 0.0215 -0.1308
11 3 3 -0.0154 0.1274
11 3 4 -0.0344 0.1132
11 3 5 0.0199 -0.1100
11 3 6 0.0355 -0.0905
11 3 7 -0.0198 0.0902
11 3 8 -0.0285 0.0694
11 3 9 0.0183 -0.0719
11 3 10 0.0211 -0.0543
11 4 0 -0.0000 -0.0538
11 4 1 0.0149 -0.0693
11 4 2 -0.0103 0.0497
11 4 3 -0.0407 0.0590
11 4 4 0.0148 -0.0392
11 4 5 0.0566 -0.0435
11 4 6 -0.0106 0.0272
11 4 7 -0.0607 0.0299
11 4 8 -0.0008 -0.0178
11 4 9 0.0553 -0.0223
11 5 0 -0.0000 -0.0864
11 5 1 -0.0056 0.1833
11 5 2 0.0026 0.0817
11 5 3 0.0149 -0.1655
11 5 4 -0.0070 -0.0700
11 5 5 -0.0201 0.1356
11 5 6 0.0129 0.0560
11 5 7 0.0220 -0.1022
11 5 8 -0.0174 -0.0453
11 5 9 -0.0239 0.0728
11 6 0 -0.0001 0.0958
11 6 1 -0.0072 0.0025
11 6 2 0.0227 -0.0924
11 6 3 0.0188 -0.0034
11 6 4 -0.0370 0.0837
11 6 6 0.0386 -0.0733
11 6 7 0.0232 -0.0108
12 0 0 -0.1045 -0.0000
12 0 1 -0.0000 -0.0328
12 0 2 0.0913 0.0000
12 0 3 0.0001 0.0923
12 0 4 -0.0579 -0.0000
12 0 5 -0.0001 -0.1354
12 0 6 0.0187 0.0000
12 0 7 0.0001 0.1571
12 1 0 -0.0445 0.0003
12 1 1 0.0652 0.0139
12 1 2 0.0363 0.0003
12 1 3 -0.0578 -0.0351
12 1 4 -0.0146 -0.0019
12 1 5 0.0455 0.0396
12 1 6 -0.0133 0.0046
12 1 7 -0.0321 -0.0273
12 2 0 0.1252 0.0001
12 2 1 0.0340 0.0224
12 2 2 -0.1131 -0.0298
12 2 3 -0.0367 -0.0632
12 2 4 0.0823 0.0522
12 2 5 0.0401 0.0932
12 2 6 -0.0455 -0.0630
12 2 7 -0.0414 -0.1090
12 2 8 0.0157 0.0623
12 3 0 -0.0507 -0.0000
12 3 1 -0.1310 -0.0108
12 3 2 0.0524 0.0018
12 3 3 0.1155 0.0274
12 3 4 -0.0564 -0.0008
12 3 5 -0.0900 -0.0314
12 3 6 0.0606 -0.0036
12 3 7 0.0631 0.0228
12 4 1 0.0051 -0.0029
12 4 2 0.1242 0.0323
12 4 3 0.0012 0.0087
12 4 4 -0.1023 -0.0553
12 4 5 -0.0105 -0.0147
0 0 0 0.0 0.0
;
_shelx_fab_checksum 4104
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.719
_oxdiff_exptl_absorpt_empirical_full_min 0.730
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_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
O001 O 0.8915(2) 0.4455(3) 0.53856(12) 0.0655(7) Uani 1 1 d . . . . .
O002 O 0.5969(3) 0.5084(3) 0.33616(13) 0.0725(8) Uani 1 1 d . . . . .
O003 O 0.6208(3) 0.3051(3) 0.37407(14) 0.0822(9) Uani 1 1 d . . . . .
O004 O 0.8523(3) 0.5072(3) 0.43601(15) 0.0890(10) Uani 1 1 d . . . . .
C005 C 0.8137(3) 0.4638(3) 0.48683(17) 0.0553(8) Uani 1 1 d . . . . .
C006 C 0.6011(3) 0.4189(4) 0.38399(17) 0.0575(8) Uani 1 1 d . . . . .
C007 C 0.6753(3) 0.4190(4) 0.50130(17) 0.0576(8) Uani 1 1 d . . . . .
H00A H 0.651924 0.445987 0.545722 0.069 Uiso 1 1 calc R U . . .
H00B H 0.673000 0.323947 0.499992 0.069 Uiso 1 1 calc R U . . .
C008 C 0.5705(3) 0.4728(3) 0.45290(16) 0.0516(8) Uani 1 1 d . . . . .
C009 C 0.3310(3) 0.4652(4) 0.42551(16) 0.0569(8) Uani 1 1 d . . . . .
C00A C 0.3877(3) 0.5972(3) 0.54333(17) 0.0569(8) Uani 1 1 d . . . . .
C00B C 0.3985(3) 0.4599(3) 0.54060(16) 0.0559(8) Uani 1 1 d . . . . .
C00C C 0.3210(3) 0.6015(4) 0.42885(17) 0.0602(9) Uani 1 1 d . . . . .
C00D C 0.3566(4) 0.6568(5) 0.60253(19) 0.0720(10) Uani 1 1 d . . . . .
H00D H 0.351316 0.747714 0.605114 0.086 Uiso 1 1 calc R U . . .
C00E C 0.4323(3) 0.4106(3) 0.47236(16) 0.0521(8) Uani 1 1 d . . . . .
H00E H 0.434919 0.314551 0.470791 0.063 Uiso 1 1 calc R U . . .
C00F C 0.4139(4) 0.6623(4) 0.47803(17) 0.0597(9) Uani 1 1 d . . . . .
H00F H 0.402653 0.757620 0.480545 0.072 Uiso 1 1 calc R U . . .
C00G C 0.3762(4) 0.3844(4) 0.59587(17) 0.0637(9) Uani 1 1 d . . . . .
H00G H 0.384007 0.293603 0.594006 0.076 Uiso 1 1 calc R U . . .
C00H C 0.5572(3) 0.6238(3) 0.4580(2) 0.0601(9) Uani 1 1 d . . . . .
H00C H 0.578724 0.663325 0.415757 0.072 Uiso 1 1 calc R U . . .
H00H H 0.619087 0.656916 0.490569 0.072 Uiso 1 1 calc R U . . .
C00I C 0.2512(4) 0.3940(5) 0.38279(18) 0.0696(11) Uani 1 1 d . . . . .
H00I H 0.259846 0.303475 0.379333 0.084 Uiso 1 1 calc R U . . .
C00J C 1.0309(4) 0.4743(4) 0.5302(2) 0.0768(11) Uani 1 1 d . . . . .
H00J H 1.062131 0.434650 0.490129 0.115 Uiso 1 1 calc R U . . .
H00K H 1.079618 0.439898 0.566987 0.115 Uiso 1 1 calc R U . . .
H00L H 1.043223 0.567543 0.527868 0.115 Uiso 1 1 calc R U . . .
C00K C 0.3415(5) 0.4468(5) 0.65481(19) 0.0804(12) Uani 1 1 d . . . . .
H00M H 0.323847 0.396854 0.692189 0.096 Uiso 1 1 calc R U . . .
C00L C 0.3332(5) 0.5808(5) 0.6582(2) 0.0838(12) Uani 1 1 d . . . . .
H00N H 0.311716 0.621009 0.698031 0.101 Uiso 1 1 calc R U . . .
C00M C 0.2298(5) 0.6663(5) 0.3890(2) 0.0807(12) Uani 1 1 d . . . . .
H00O H 0.223750 0.757248 0.390396 0.097 Uiso 1 1 calc R U . . .
C00N C 0.1577(5) 0.4615(7) 0.3451(2) 0.0968(17) Uani 1 1 d . . . . .
H00P H 0.100312 0.414870 0.317957 0.116 Uiso 1 1 calc R U . . .
C00O C 0.1491(5) 0.5963(6) 0.3476(2) 0.0949(15) Uani 1 1 d . . . . .
H00Q H 0.088146 0.639957 0.321124 0.114 Uiso 1 1 calc R U . . .
C00P C 0.6126(6) 0.4617(6) 0.2676(2) 0.1062(17) Uani 1 1 d . . . . .
H00R H 0.632648 0.367771 0.265112 0.127 Uiso 1 1 calc R U . . .
C00Q C 0.7120(11) 0.5410(16) 0.2368(5) 0.233(6) Uani 1 1 d . . . . .
H00S H 0.717805 0.507763 0.192023 0.280 Uiso 1 1 calc R U . . .
H00T H 0.671866 0.627111 0.233147 0.280 Uiso 1 1 calc R U . . .
C00R C 0.8202(13) 0.5615(16) 0.2518(5) 0.230(6) Uani 1 1 d . . . . .
H00U H 0.875347 0.560767 0.213192 0.346 Uiso 1 1 calc R U . . .
H00V H 0.849702 0.494955 0.281957 0.346 Uiso 1 1 calc R U . . .
H00W H 0.825755 0.645730 0.272762 0.346 Uiso 1 1 calc R U . . .
C1 C 0.4907(11) 0.4956(19) 0.2339(4) 0.339(13) Uani 1 1 d . . . . .
H1A H 0.416644 0.462674 0.258526 0.509 Uiso 1 1 calc R U . . .
H1B H 0.490689 0.457437 0.190556 0.509 Uiso 1 1 calc R U . . .
H1C H 0.484024 0.589244 0.230241 0.509 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O001 0.0432(12) 0.0808(16) 0.0726(14) 0.0054(13) -0.0069(11) -0.0028(12)
O002 0.0684(17) 0.0826(17) 0.0666(14) 0.0141(13) 0.0044(13) 0.0030(14)
O003 0.098(2) 0.0691(17) 0.0796(17) -0.0017(13) 0.0165(16) 0.0167(16)
O004 0.0488(15) 0.132(3) 0.0862(19) 0.0356(18) -0.0016(14) -0.0136(16)
C005 0.0434(17) 0.0526(18) 0.070(2) 0.0066(17) -0.0005(15) 0.0034(15)
C006 0.0420(17) 0.062(2) 0.068(2) 0.0089(17) 0.0008(16) 0.0034(16)
C007 0.0421(17) 0.064(2) 0.0664(19) 0.0121(16) -0.0031(14) -0.0036(15)
C008 0.0362(15) 0.0515(17) 0.0672(19) 0.0082(15) 0.0003(13) -0.0009(13)
C009 0.0363(15) 0.077(2) 0.0570(17) -0.0033(18) 0.0052(13) -0.0027(16)
C00A 0.0404(17) 0.064(2) 0.0662(19) -0.0045(16) -0.0038(15) -0.0025(15)
C00B 0.0372(15) 0.068(2) 0.0625(18) 0.0012(17) -0.0019(14) -0.0060(15)
C00C 0.0461(19) 0.076(3) 0.0582(18) 0.0049(17) 0.0054(16) 0.0112(17)
C00D 0.063(2) 0.079(3) 0.073(2) -0.015(2) -0.003(2) 0.001(2)
C00E 0.0420(17) 0.0525(17) 0.0619(19) -0.0002(14) 0.0004(14) -0.0059(13)
C00F 0.053(2) 0.0529(18) 0.074(2) 0.0027(16) -0.0002(17) 0.0060(16)
C00G 0.052(2) 0.071(2) 0.067(2) 0.0097(17) -0.0057(17) -0.0138(17)
C00H 0.0485(19) 0.0531(19) 0.079(2) 0.0051(17) 0.0024(17) -0.0055(15)
C00I 0.052(2) 0.100(3) 0.0567(19) -0.0111(19) 0.0048(17) -0.012(2)
C00J 0.0401(19) 0.088(3) 0.102(3) 0.002(2) -0.0069(18) -0.0038(19)
C00K 0.071(2) 0.114(4) 0.056(2) 0.007(2) 0.0014(18) -0.011(3)
C00L 0.082(3) 0.106(3) 0.063(2) -0.017(2) -0.001(2) -0.001(3)
C00M 0.071(3) 0.107(3) 0.064(2) 0.007(2) 0.003(2) 0.029(2)
C00N 0.054(2) 0.182(6) 0.055(2) -0.016(3) -0.0084(17) -0.003(3)
C00O 0.074(3) 0.147(5) 0.063(2) 0.008(3) -0.004(2) 0.032(3)
C00P 0.117(4) 0.129(4) 0.072(3) 0.025(3) 0.013(3) -0.006(4)
C00Q 0.152(9) 0.387(17) 0.162(8) -0.053(10) 0.093(8) -0.083(11)
C00R 0.157(9) 0.373(15) 0.161(8) -0.026(10) -0.007(8) -0.078(11)
C1 0.152(8) 0.79(4) 0.076(5) 0.025(11) -0.022(5) 0.044(17)
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'
O O 0.0106 0.0060 '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
C005 O001 C00J 117.1(3) . . ?
C006 O002 C00P 117.3(3) . . ?
O001 C005 C007 110.8(3) . . ?
O004 C005 O001 123.0(3) . . ?
O004 C005 C007 126.2(3) . . ?
O002 C006 C008 114.2(3) . . ?
O003 C006 O002 123.3(4) . . ?
O003 C006 C008 122.4(3) . . ?
C005 C007 H00A 108.8 . . ?
C005 C007 H00B 108.8 . . ?
C005 C007 C008 114.0(3) . . ?
H00A C007 H00B 107.7 . . ?
C008 C007 H00A 108.8 . . ?
C008 C007 H00B 108.8 . . ?
C006 C008 C007 108.2(3) . . ?
C006 C008 C00E 105.1(3) . . ?
C006 C008 C00H 115.8(3) . . ?
C007 C008 C00E 107.7(3) . . ?
C007 C008 C00H 111.8(3) . . ?
C00H C008 C00E 107.8(3) . . ?
C00C C009 C00E 112.8(3) . . ?
C00I C009 C00C 120.7(3) . . ?
C00I C009 C00E 126.5(4) . . ?
C00B C00A C00F 113.1(3) . . ?
C00D C00A C00B 119.4(3) . . ?
C00D C00A C00F 127.6(3) . . ?
C00A C00B C00E 112.7(3) . . ?
C00G C00B C00A 120.8(3) . . ?
C00G C00B C00E 126.5(3) . . ?
C009 C00C C00F 113.5(3) . . ?
C00M C00C C009 119.5(4) . . ?
C00M C00C C00F 127.0(4) . . ?
C00A C00D H00D 120.1 . . ?
C00A C00D C00L 119.9(4) . . ?
C00L C00D H00D 120.1 . . ?
C008 C00E H00E 111.6 . . ?
C009 C00E C008 107.1(3) . . ?
C009 C00E C00B 107.5(3) . . ?
C009 C00E H00E 111.6 . . ?
C00B C00E C008 107.1(3) . . ?
C00B C00E H00E 111.6 . . ?
C00A C00F H00F 111.8 . . ?
C00A C00F C00H 106.4(3) . . ?
C00C C00F C00A 106.9(3) . . ?
C00C C00F H00F 111.8 . . ?
C00C C00F C00H 107.7(3) . . ?
C00H C00F H00F 111.8 . . ?
C00B C00G H00G 120.6 . . ?
C00B C00G C00K 118.7(4) . . ?
C00K C00G H00G 120.6 . . ?
C008 C00H C00F 110.4(3) . . ?
C008 C00H H00C 109.6 . . ?
C008 C00H H00H 109.6 . . ?
C00F C00H H00C 109.6 . . ?
C00F C00H H00H 109.6 . . ?
H00C C00H H00H 108.1 . . ?
C009 C00I H00I 120.8 . . ?
C009 C00I C00N 118.4(5) . . ?
C00N C00I H00I 120.8 . . ?
O001 C00J H00J 109.5 . . ?
O001 C00J H00K 109.5 . . ?
O001 C00J H00L 109.5 . . ?
H00J C00J H00K 109.5 . . ?
H00J C00J H00L 109.5 . . ?
H00K C00J H00L 109.5 . . ?
C00G C00K H00M 119.6 . . ?
C00L C00K C00G 120.9(4) . . ?
C00L C00K H00M 119.6 . . ?
C00D C00L H00N 119.8 . . ?
C00K C00L C00D 120.3(4) . . ?
C00K C00L H00N 119.8 . . ?
C00C C00M H00O 120.0 . . ?
C00O C00M C00C 120.1(5) . . ?
C00O C00M H00O 120.0 . . ?
C00I C00N H00P 119.5 . . ?
C00O C00N C00I 121.0(5) . . ?
C00O C00N H00P 119.5 . . ?
C00M C00O C00N 120.3(4) . . ?
C00M C00O H00Q 119.8 . . ?
C00N C00O H00Q 119.8 . . ?
O002 C00P H00R 112.7 . . ?
C00Q C00P O002 107.6(6) . . ?
C00Q C00P H00R 112.7 . . ?
C00Q C00P C1 104.8(8) . . ?
C1 C00P O002 105.9(6) . . ?
C1 C00P H00R 112.7 . . ?
C00P C00Q H00S 104.6 . . ?
C00P C00Q H00T 104.6 . . ?
H00S C00Q H00T 105.7 . . ?
C00R C00Q C00P 130.7(16) . . ?
C00R C00Q H00S 104.6 . . ?
C00R C00Q H00T 104.6 . . ?
C00Q C00R H00U 109.5 . . ?
C00Q C00R H00V 109.5 . . ?
C00Q C00R H00W 109.5 . . ?
H00U C00R H00V 109.5 . . ?
H00U C00R H00W 109.5 . . ?
H00V C00R H00W 109.5 . . ?
C00P C1 H1A 109.5 . . ?
C00P C1 H1B 109.5 . . ?
C00P C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C005 1.324(4) . ?
O001 C00J 1.448(4) . ?
O002 C006 1.332(4) . ?
O002 C00P 1.478(6) . ?
O003 C006 1.194(4) . ?
O004 C005 1.186(4) . ?
C005 C007 1.500(5) . ?
C006 C008 1.532(5) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C008 1.543(4) . ?
C008 C00E 1.583(4) . ?
C008 C00H 1.550(5) . ?
C009 C00C 1.395(5) . ?
C009 C00E 1.503(5) . ?
C009 C00I 1.388(5) . ?
C00A C00B 1.406(5) . ?
C00A C00D 1.381(5) . ?
C00A C00F 1.503(5) . ?
C00B C00E 1.510(5) . ?
C00B C00G 1.377(5) . ?
C00C C00F 1.502(5) . ?
C00C C00M 1.392(5) . ?
C00D H00D 0.9300 . ?
C00D C00L 1.389(6) . ?
C00E H00E 0.9800 . ?
C00F H00F 0.9800 . ?
C00F C00H 1.554(5) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.398(6) . ?
C00H H00C 0.9700 . ?
C00H H00H 0.9700 . ?
C00I H00I 0.9300 . ?
C00I C00N 1.396(7) . ?
C00J H00J 0.9600 . ?
C00J H00K 0.9600 . ?
C00J H00L 0.9600 . ?
C00K H00M 0.9300 . ?
C00K C00L 1.370(7) . ?
C00L H00N 0.9300 . ?
C00M H00O 0.9300 . ?
C00M C00O 1.370(7) . ?
C00N H00P 0.9300 . ?
C00N C00O 1.378(7) . ?
C00O H00Q 0.9300 . ?
C00P H00R 0.9800 . ?
C00P C00Q 1.432(12) . ?
C00P C1 1.450(11) . ?
C00Q H00S 0.9700 . ?
C00Q H00T 0.9700 . ?
C00Q C00R 1.154(13) . ?
C00R H00U 0.9600 . ?
C00R H00V 0.9600 . ?
C00R H00W 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C005 C007 C008 162.9(3) . . . . ?
O002 C006 C008 C007 -133.8(3) . . . . ?
O002 C006 C008 C00E 111.3(3) . . . . ?
O002 C006 C008 C00H -7.5(4) . . . . ?
O002 C00P C00Q C00R 56.3(19) . . . . ?
O003 C006 C008 C007 49.6(4) . . . . ?
O003 C006 C008 C00E -65.3(4) . . . . ?
O003 C006 C008 C00H 175.9(3) . . . . ?
O004 C005 C007 C008 -18.9(6) . . . . ?
C005 C007 C008 C006 63.7(4) . . . . ?
C005 C007 C008 C00E 176.9(3) . . . . ?
C005 C007 C008 C00H -64.9(4) . . . . ?
C006 O002 C00P C00Q -129.8(8) . . . . ?
C006 O002 C00P C1 118.5(9) . . . . ?
C006 C008 C00E C009 -65.6(3) . . . . ?
C006 C008 C00E C00B 179.4(3) . . . . ?
C006 C008 C00H C00F 115.7(3) . . . . ?
C007 C008 C00E C009 179.2(3) . . . . ?
C007 C008 C00E C00B 64.1(3) . . . . ?
C007 C008 C00H C00F -119.8(3) . . . . ?
C009 C00C C00F C00A -55.2(4) . . . . ?
C009 C00C C00F C00H 58.8(4) . . . . ?
C009 C00C C00M C00O 1.1(6) . . . . ?
C009 C00I C00N C00O 3.3(6) . . . . ?
C00A C00B C00E C008 60.5(3) . . . . ?
C00A C00B C00E C009 -54.3(4) . . . . ?
C00A C00B C00G C00K 0.5(6) . . . . ?
C00A C00D C00L C00K 0.4(7) . . . . ?
C00A C00F C00H C008 58.9(4) . . . . ?
C00B C00A C00D C00L -1.6(6) . . . . ?
C00B C00A C00F C00C 55.1(4) . . . . ?
C00B C00A C00F C00H -59.7(4) . . . . ?
C00B C00G C00K C00L -1.7(7) . . . . ?
C00C C009 C00E C008 -60.2(3) . . . . ?
C00C C009 C00E C00B 54.6(4) . . . . ?
C00C C009 C00I C00N -2.3(5) . . . . ?
C00C C00F C00H C008 -55.4(4) . . . . ?
C00C C00M C00O C00N -0.1(7) . . . . ?
C00D C00A C00B C00E 179.7(3) . . . . ?
C00D C00A C00B C00G 1.1(5) . . . . ?
C00D C00A C00F C00C -125.3(4) . . . . ?
C00D C00A C00F C00H 119.8(4) . . . . ?
C00E C008 C00H C00F -1.7(4) . . . . ?
C00E C009 C00C C00F 0.3(4) . . . . ?
C00E C009 C00C C00M -179.1(3) . . . . ?
C00E C009 C00I C00N 176.8(3) . . . . ?
C00E C00B C00G C00K -177.9(3) . . . . ?
C00F C00A C00B C00E -0.7(4) . . . . ?
C00F C00A C00B C00G -179.3(3) . . . . ?
C00F C00A C00D C00L 178.9(4) . . . . ?
C00F C00C C00M C00O -178.2(4) . . . . ?
C00G C00B C00E C008 -121.0(4) . . . . ?
C00G C00B C00E C009 124.2(4) . . . . ?
C00G C00K C00L C00D 1.3(7) . . . . ?
C00H C008 C00E C009 58.5(4) . . . . ?
C00H C008 C00E C00B -56.6(3) . . . . ?
C00I C009 C00C C00F 179.5(3) . . . . ?
C00I C009 C00C C00M 0.1(5) . . . . ?
C00I C009 C00E C008 120.6(4) . . . . ?
C00I C009 C00E C00B -124.6(3) . . . . ?
C00I C00N C00O C00M -2.1(7) . . . . ?
C00J O001 C005 O004 -3.2(5) . . . . ?
C00J O001 C005 C007 175.1(3) . . . . ?
C00M C00C C00F C00A 124.1(4) . . . . ?
C00M C00C C00F C00H -121.9(4) . . . . ?
C00P O002 C006 O003 2.3(6) . . . . ?
C00P O002 C006 C008 -174.3(4) . . . . ?
C1 C00P C00Q C00R 168.7(18) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.056 0.278 0.269 7.1 0.6 ?
2 0.056 0.778 0.231 7.1 0.6 ?
3 0.444 0.222 0.731 7.1 0.6 ?
4 0.556 0.722 0.769 7.1 0.6 ?