#------------------------------------------------------------------------------
#$Date: 2020-11-21 07:37:00 +0200 (Sat, 21 Nov 2020) $
#$Revision: 259214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/95/1559541.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_1559541
loop_
_publ_author_name
'Harish Chinthal, Chayanna'
'Kavitha, Channappa N.'
'Yathirajan, Hemmige S.'
'Foro, Sabine'
'Glidewell, Christopher'
_publ_section_title
;
1-(3,5-Dinitrobenzoyl)-4-(2-methoxyphenyl)piperazine
;
_journal_coeditor_code TK4065
_journal_issue 11
_journal_name_full IUCrData
_journal_page_first x201523
_journal_paper_doi 10.1107/S2414314620015230
_journal_volume 5
_journal_year 2020
_chemical_formula_moiety 'C18 H18 N4 O6'
_chemical_formula_sum 'C18 H18 N4 O6'
_chemical_formula_weight 386.36
_chemical_name_systematic
;
1-(3,5-dinitrobenzoyl)-4-(2-methoxyphenyl)piperazine
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary difmap
_audit_creation_method SHELXL-2014
_cell_angle_alpha 90
_cell_angle_beta 94.190(6)
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 25.348(2)
_cell_length_b 7.3059(5)
_cell_length_c 19.3470(10)
_cell_measurement_reflns_used 3854
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 27.057
_cell_measurement_theta_min 2.561
_cell_volume 3573.3(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
with Sapphire CCD detector
;
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0162
_diffrn_reflns_av_unetI/netI 0.0287
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -33
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 7735
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.857
_diffrn_reflns_theta_min 2.561
_diffrn_source 'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_% 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 0.110
_exptl_absorpt_correction_T_max 0.976
_exptl_absorpt_correction_T_min 0.918
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.436
_exptl_crystal_description block
_exptl_crystal_F_000 1616
_exptl_crystal_size_max 0.460
_exptl_crystal_size_mid 0.320
_exptl_crystal_size_min 0.220
_refine_diff_density_max 0.218
_refine_diff_density_min -0.187
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.024
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 253
_refine_ls_number_reflns 3854
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.024
_refine_ls_R_factor_all 0.0804
_refine_ls_R_factor_gt 0.0469
_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^)+(0.0413P)^2^+2.4765P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0987
_refine_ls_wR_factor_ref 0.1127
_reflns_number_gt 2600
_reflns_number_total 3854
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tk4065sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 1559541
_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 0.951
_shelx_estimated_absorpt_t_max 0.976
_shelx_hkl_file
;
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0 0 -4 26311.8 85.9408 6
0 0 -5 20.0753 12.5317 6
0 0 -6 36.8312 14.6112 6
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0 0 -8 229.575 19.5960 6
0 0 -9-9.43550 17.5097 6
0 0 -10 16444.7 111.408 6
0 0 -11 144.917 24.4300 6
0 0 -12 2459.71 51.1662 6
0 0 -13 45.2984 23.7678 6
0 0 -14 2630.34 59.2765 6
0 0 -15 88.7887 31.9670 6
0 0 -16 5389.42 90.9578 6
0 0 -17 34.6169 37.2825 6
0 0 -18 391.230 42.9684 6
0 0 -19 0.64131 31.1852 6
0 0 -20 62.5814 35.8507 6
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0 0 -22 289.535 43.7093 6
0 0 -23-42.5516 43.7210 6
0 0 -24 678.410 56.1281 6
0 1 1 4.30542 8.65415 1
0 1 -1 35.8778 8.26601 3
0 1 1 9.43199 10.1882 4
0 -1 -1 5.17518 9.36223 1
0 1 1 21.7001 10.6512 3
0 1 2 1.59757 10.1844 1
0 -1 2-0.40219 8.42975 0
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0 1 3 24.3582 9.10551 5
0 1 -3 26.2615 11.1934 0
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0 1 -3 24.7735 9.39224 6
0 1 3 11.1532 12.8553 4
0 -1 3 13.0973 9.88851 0
0 -1 -4 4.34265 13.8881 1
0 1 -4 5.83886 12.1300 0
0 1 4-4.56537 10.7572 4
0 1 4 1.39795 11.0867 5
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0 1 5-2.30958 11.6051 5
0 1 5-4.13313 12.2875 4
0 -1 -5 0.84042 11.0877 6
0 1 -5 2.89490 12.5202 6
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0 1 7-2.23453 12.3590 4
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0 1 8-8.31827 12.3691 4
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0 1 -10 4.39333 18.7889 6
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0 -1 -13 0.85175 23.3473 6
0 1 -13 2.43282 23.8773 6
0 -1 -14-5.67397 28.4318 6
0 1 -14 5.46073 26.2923 6
0 -1 -15 6.06632 28.0024 6
0 1 -15-10.8886 26.5670 6
0 -1 -16 7.00846 36.9378 6
0 1 -16 34.7118 33.3008 6
0 -1 -17-25.7114 33.2915 6
0 1 -17 0.62944 35.4488 6
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0 -1 -18 17.5405 36.7057 6
0 1 -19-14.3425 35.7985 6
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0 1 -21-33.7972 38.9121 6
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0 -1 -23-18.3081 36.3253 6
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0 -1 -24-17.1356 46.9686 6
0 1 -24 72.3353 50.3837 6
0 2 0 192253. 1129.72 2
0 2 0 192842. 1107.62 3
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0 2 -1 20323.8 90.5716 2
0 2 -1 19919.2 90.3367 3
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0 2 1 19604.2 79.7546 1
0 2 -2 4897.77 45.1248 2
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0 2 2 4840.31 43.3028 1
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0 -2 3 196.869 14.6636 0
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0 2 3 213.665 16.5495 1
0 2 4 289.963 18.9515 4
0 -2 -4 305.226 19.0342 1
0 2 4 325.570 12.7436 5
0 -2 4 338.100 16.9018 0
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0 2 -6 19589.3 97.5293 0
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0 2 -8 387.147 21.9892 0
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0 3 5 7.92333 18.5722 1
0 -3 -5 7.16269 15.7708 1
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0 7 -4 7.30235 33.1610 3
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0 8 -2-36.5697 46.9860 3
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0 8 -4 148.883 48.8473 3
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-28 -2 5 108.663 37.0187 5
-28 2 5-13.9042 38.5602 5
-28 2 4 560.892 54.4808 5
-28 2 3 46.5186 42.8457 5
-28 2 2 28.3592 34.3402 5
-28 2 1-21.5678 41.9902 5
-28 2 0 214.241 42.4654 5
-28 2 -1 35.7522 44.9047 5
-28 2 -2 3.15484 38.7225 5
-28 2 -3-8.51582 35.4900 5
-28 2 -4 31.3848 40.3024 5
-28 2 -5 28.7013 45.2313 5
-28 2 -6 213.207 50.5613 5
-28 2 -7 36.0806 41.4571 5
-28 2 -8 286.914 44.7789 5
-28 3 9 54.2502 37.3438 5
-28 3 8 128.682 47.0148 5
-28 3 7-7.96530 44.2213 5
-28 3 6-6.37014 31.1942 5
-28 3 5-30.4794 42.0939 5
-28 3 4-37.0314 41.4077 5
-28 3 3-11.6830 41.0269 5
-28 3 2 74.1548 47.8236 5
-28 3 1 62.7992 40.4222 5
-28 3 0-12.7555 45.3356 5
-28 3 -1-113.046 44.0899 5
-28 3 -2 51.9530 37.4393 5
-28 3 -3 33.3195 44.0568 5
-28 3 -4-55.4059 45.4570 5
-28 3 -5-30.3752 47.8646 5
-28 3 -6 76.3817 51.7540 5
-28 4 6 10.7520 40.8454 5
-28 4 5-59.8161 54.8404 5
-28 4 4 56.1156 46.4759 5
-28 4 4-80.1754 36.1637 2
-28 4 3 46.3409 46.6370 5
-28 4 3 59.8982 36.1137 2
-28 4 2 46.3095 35.7794 5
-28 4 2 34.0341 37.3948 2
-28 4 1 47.6719 46.2771 5
-28 4 -1 158.548 41.5088 5
-28 4 -2 258.628 53.5704 5
-28 5 5 29.0029 41.1499 2
-28 5 4 46.9144 34.1620 2
-29 0 11-16.5820 39.1030 5
-29 0 10-96.1763 38.4227 5
-29 0 9-24.6029 40.8278 5
-29 0 8 84.1470 36.6614 5
-29 0 7-84.7947 31.0441 5
-29 0 6-43.0669 35.2945 5
-29 0 5 47.8829 33.5937 5
-29 0 4 35.1990 26.7198 5
-29 0 3 49.3736 34.3013 5
-29 0 2-3.64970 31.4138 5
-29 0 0-5.19572 33.1902 5
-29 0 -1 2.22786 35.3339 5
-29 0 -2 83.7298 34.3627 5
-29 0 -3-35.9715 38.0922 5
-29 0 -4-33.7144 35.7354 5
-29 0 -5 79.4445 33.7926 5
-29 0 -6 67.7559 36.0571 5
-29 0 -8 178.969 45.0838 5
-29 0 -9-81.3680 48.9032 5
-29 0 -10 57.6376 37.7474 5
-29 -1 12-7.00196 41.3764 5
-29 -1 11 96.0551 37.7765 5
-29 -1 10-70.0776 37.9379 5
-29 1 10 35.2159 39.5496 5
-29 1 9 85.7085 38.2615 5
-29 -1 8 88.5053 40.2135 5
-29 1 8-18.1259 42.0127 5
-29 -1 7 54.5520 31.1233 5
-29 1 7 102.106 37.2728 5
-29 -1 6 102.864 33.0994 5
-29 1 6 113.111 40.6793 5
-29 -1 5 113.561 36.2602 5
-29 1 5 87.2674 42.5481 5
-29 -1 4 441.287 41.5516 5
-29 1 4 269.564 39.5925 5
-29 -1 3 66.0663 34.2328 5
-29 1 3 77.4378 40.9255 5
-29 -1 2 249.900 37.1746 5
-29 1 2 216.327 39.5736 5
-29 -1 1 29.1586 28.3566 5
-29 1 1 101.208 42.8047 5
-29 -1 0-59.5896 34.2940 5
-29 1 0 59.7273 38.0964 5
-29 -1 -1-114.945 29.0463 5
-29 1 -1-59.2611 38.9457 5
-29 -1 -2 240.619 40.2956 5
-29 1 -2 152.370 40.0439 5
-29 -1 -3 13.1852 29.8883 5
-29 1 -3 31.5969 39.8499 5
-29 -1 -4 148.161 36.6330 5
-29 1 -4 123.968 42.2032 5
-29 -1 -5-41.8820 38.7031 5
-29 1 -5-10.2738 43.4056 5
-29 -1 -6 136.927 38.6331 5
-29 1 -6-35.3982 42.2825 5
-29 1 -7 111.652 43.4292 5
-29 1 -8-99.1857 38.5608 5
-29 -2 12-31.2147 40.7967 5
-29 -2 11-61.6594 36.0016 5
-29 -2 10-101.973 38.7250 5
-29 -2 9-7.94898 32.2407 5
-29 2 9 8.01325 48.4511 5
-29 -2 8 80.5123 39.4427 5
-29 2 8-13.3606 33.9473 5
-29 -2 7 2.09930 33.5483 5
-29 2 7-74.4115 42.5798 5
-29 2 6-22.3787 32.1920 5
-29 2 5 55.2534 42.3716 5
-29 2 4 104.480 35.7069 5
-29 2 3 57.3681 35.0872 5
-29 2 2-26.5724 35.5777 5
-29 2 1-106.342 36.8491 5
-29 2 0 12.4436 36.2011 5
-29 2 -1 138.785 45.9435 5
-29 2 -2-13.5296 42.4084 5
-29 2 -3-96.5219 36.1421 5
-29 2 -4 35.7387 34.6979 5
-29 2 -5 153.423 40.3314 5
-29 2 -6 8.55318 38.2765 5
-29 3 7 209.329 41.2029 5
-29 3 6-84.0890 42.2732 5
-29 3 5 181.411 43.1955 5
-29 3 4 9.84908 49.1650 5
-29 3 3 41.4364 39.7349 5
-29 3 2 36.5979 45.6364 5
-29 3 1 52.8026 35.1425 5
-29 3 0-92.4650 45.4772 5
-29 3 -1 116.143 46.5830 5
-29 3 -2 65.6324 40.2274 5
-29 3 -3 351.252 48.3481 5
-29 4 3-31.3972 38.0829 2
-29 4 2 27.8380 36.1456 2
-29 4 1-81.1122 34.6908 2
-30 0 10 144.048 39.5213 5
-30 0 9 2.68936 40.9678 5
-30 0 8 122.078 39.4587 5
-30 0 7-5.04138 34.3571 5
-30 0 6 72.6786 35.9511 5
-30 0 5 118.030 32.5603 5
-30 0 4 55.7819 37.6412 5
-30 0 3-104.805 30.4938 5
-30 0 2-66.2544 36.5701 5
-30 0 1 55.2962 30.3815 5
-30 0 0 103.232 39.4730 5
-30 0 -1 90.3392 36.4714 5
-30 0 -2-74.0575 33.0946 5
-30 0 -3-69.0894 40.5425 5
-30 0 -4 645.081 57.4690 5
-30 0 -5 51.9941 44.5149 5
-30 0 -6 281.903 49.9774 5
-30 0 -7 69.1312 48.2069 5
-30 0 -8-22.9080 44.8660 5
-30 -1 10-106.947 40.6543 5
-30 -1 9-83.3613 38.6860 5
-30 1 9 58.0793 45.6396 5
-30 -1 8 2.56196 39.6572 5
-30 1 8-20.8816 38.4136 5
-30 -1 7 52.4349 34.9422 5
-30 1 7 10.5160 36.6233 5
-30 -1 6-67.2792 39.8019 5
-30 1 6 80.6015 41.8567 5
-30 -1 5 86.3097 31.2234 5
-30 1 5-129.960 33.2360 5
-30 -1 4 120.369 39.3498 5
-30 1 4-67.6759 36.9123 5
-30 -1 3-55.1780 31.1089 5
-30 1 3 9.23817 34.5830 5
-30 -1 2-123.201 36.1862 5
-30 1 2 55.9640 42.8142 5
-30 -1 1-80.3390 31.8421 5
-30 1 1 24.2254 38.3670 5
-30 -1 0-34.0724 36.9468 5
-30 1 0-88.3852 36.1320 5
-30 -1 -1 122.104 31.6633 5
-30 1 -1-0.15389 43.2483 5
-30 -1 -2-66.1640 39.2231 5
-30 1 -2 127.930 41.0296 5
-30 -1 -3-80.6721 34.1217 5
-30 1 -3-38.6473 32.3547 5
-30 -1 -4-10.1837 34.1138 5
-30 1 -4-6.34657 35.5683 5
-30 1 -5 51.6085 40.1102 5
-30 1 -6 114.006 39.8543 5
-30 -2 11-43.9220 40.4585 5
-30 -2 10-80.8133 41.7356 5
-30 -2 9 33.1677 32.9185 5
-30 2 7 3.63634 34.5088 5
-30 2 6 75.9193 45.8006 5
-30 2 5 193.150 39.3494 5
-30 2 4 23.1931 42.9485 5
-30 2 3 94.9584 35.3761 5
-30 2 2 430.038 55.2103 5
-30 2 1 106.122 42.3355 5
-30 2 0 31.8076 39.5932 5
-30 2 -1 17.6789 47.7208 5
-30 2 -2 31.4249 46.8213 5
-30 2 -3 62.8394 40.6662 5
-30 2 -4-1.03644 40.7191 5
-30 4 2 206.018 42.5514 2
-30 4 1 1.32132 42.1131 2
-31 0 8 85.9370 39.3110 5
-31 0 7-71.1074 40.0641 5
-31 0 6 70.5066 35.6740 5
-31 0 5 59.5620 41.6853 5
-31 0 4 17.7942 37.4715 5
-31 0 3-78.1655 37.8076 5
-31 0 2 30.3505 40.7384 5
-31 0 1 105.700 33.3819 5
-31 0 0 4.64243 42.8986 5
-31 0 -1-133.663 41.6518 5
-31 0 -2-4.64194 33.5564 5
-31 0 -3 33.0410 39.0026 5
-31 0 -4-69.7776 43.4198 5
-31 0 -5 41.8912 45.1644 5
-31 0 -6-7.78411 44.6706 5
-31 -1 9-126.149 42.5848 5
-31 -1 8 58.1056 35.4663 5
-31 -1 7 14.3566 43.1582 5
-31 -1 6 59.5817 33.0383 5
-31 1 6-69.3590 38.6120 5
-31 -1 5 291.493 43.3095 5
-31 1 5 155.767 46.5511 5
-31 -1 4-33.1884 32.5429 5
-31 1 4 34.8821 49.1209 5
-31 -1 3 50.2887 41.3005 5
-31 1 3 284.780 43.0454 5
-31 -1 2 62.7466 33.0524 5
-31 1 2 79.4907 44.2439 5
-31 -1 1 72.0559 39.6798 5
-31 1 1-87.5949 37.6846 5
-31 -1 0 60.2558 38.2907 5
-31 1 0-6.01043 38.1928 5
-31 -1 -1 214.072 37.1258 5
-31 1 -1 399.498 51.8192 5
-31 -1 -2-45.4258 42.3921 5
-31 1 -2 84.8560 45.1917 5
-31 -1 -3 340.462 45.3011 5
-31 1 -3 111.686 49.6792 5
-32 0 5-11.7380 39.5343 5
-32 0 4 523.747 47.2521 5
-32 0 3 178.873 44.4966 5
-32 0 2 16.3051 37.6179 5
-32 0 1-99.5479 38.7583 5
-32 0 0 166.722 45.0676 5
-32 0 -1-10.9564 44.6350 5
-32 0 -2 209.749 40.6193 5
-32 -1 6 120.707 44.5227 5
-32 -1 5 29.1960 33.3835 5
-32 -1 3 22.9382 39.7368 5
-32 -1 2 125.353 38.0329 5
-32 -1 1-19.8679 43.7578 5
-32 -1 0-96.4027 39.0913 5
-32 -1 -1-72.1240 36.0127 5
-33 -1 2 228.121 48.0511 5
-33 -1 1 41.3317 45.9055 5
;
_shelx_hkl_checksum 57301
_shelx_res_file
;
TITL Hha1cg
CELL 0.71073 25.348 7.3059 19.347 90.00000 94.190 90.00000
ZERR 8 0.002 0.0005 0.001 0.00000 0.006 0.00000
LATT 7
SYMM -X, Y, -Z+ 0.50000
SFAC C H N O
UNIT 144 144 32 48
PLAN 30
FMAP 2
OMIT -2 180.0
SIZE 0.46 0.32 0.22
TEMP 23.0
L.S. 20
ACTA
BOND $H
CONF
HTAB
MPLA C13 N13 O131 O132
MPLA C11 C12 C13 C14 C15 C16
MPLA C15 N15 O151 O152
MPLA 6 C41 C42 C43 C44 C45 C46 O42 C47
WGHT 0.041300 2.476500
FVAR 1.26741
N1 3 0.592398 0.595318 0.347876 11.00000 0.04897 0.05247 =
0.03615 -0.00396 0.00284 -0.01729
C2 1 0.576928 0.479243 0.288015 11.00000 0.05176 0.05074 =
0.04420 -0.00925 0.00527 -0.01530
AFIX 23
H2A 2 0.543060 0.422594 0.294655 11.00000 -1.20000
H2B 2 0.602844 0.382553 0.284682 11.00000 -1.20000
AFIX 0
C3 1 0.572828 0.587567 0.221555 11.00000 0.04369 0.05346 =
0.03897 -0.00855 0.00390 -0.00980
AFIX 23
H3A 2 0.564704 0.506579 0.182493 11.00000 -1.20000
H3B 2 0.544722 0.677396 0.222635 11.00000 -1.20000
AFIX 0
N4 3 0.623027 0.678737 0.214280 11.00000 0.04487 0.05563 =
0.03616 -0.00499 0.00613 -0.01242
C5 1 0.632309 0.812131 0.270280 11.00000 0.05605 0.05490 =
0.03976 -0.00463 0.00630 -0.01820
AFIX 23
H5A 2 0.603044 0.897843 0.269429 11.00000 -1.20000
H5B 2 0.664339 0.880564 0.263634 11.00000 -1.20000
AFIX 0
C6 1 0.637672 0.715880 0.339251 11.00000 0.05104 0.05909 =
0.03977 -0.00262 0.00312 -0.01849
AFIX 23
H6A 2 0.669975 0.644233 0.342595 11.00000 -1.20000
H6B 2 0.640103 0.806002 0.376164 11.00000 -1.20000
AFIX 0
C17 1 0.565719 0.580291 0.405091 11.00000 0.04067 0.04397 =
0.03737 0.00531 -0.00117 -0.00397
O17 4 0.524431 0.494305 0.406189 11.00000 0.04846 0.07396 =
0.04646 -0.00246 0.00266 -0.02194
C11 1 0.588066 0.664131 0.471916 11.00000 0.04223 0.04058 =
0.03423 0.00626 0.00093 -0.00855
C12 1 0.552442 0.741452 0.514489 11.00000 0.03953 0.04313 =
0.03801 0.00812 -0.00039 -0.00573
AFIX 43
H12 2 0.517134 0.756053 0.498792 11.00000 -1.20000
AFIX 0
C13 1 0.569887 0.796212 0.580083 11.00000 0.04580 0.03905 =
0.03670 0.00688 0.00344 -0.00527
C14 1 0.621513 0.774949 0.606315 11.00000 0.05217 0.04572 =
0.03429 0.00667 -0.00395 -0.01146
AFIX 43
H14 2 0.632482 0.810507 0.651239 11.00000 -1.20000
AFIX 0
C15 1 0.656080 0.698571 0.562863 11.00000 0.04027 0.04473 =
0.04141 0.00969 -0.00310 -0.00806
C16 1 0.640528 0.642577 0.496611 11.00000 0.04075 0.04526 =
0.03884 0.00529 0.00231 -0.00502
AFIX 43
H16 2 0.664876 0.590852 0.468661 11.00000 -1.20000
AFIX 0
C41 1 0.634142 0.735955 0.146931 11.00000 0.04527 0.04311 =
0.03727 -0.00421 0.00655 -0.00006
C42 1 0.686995 0.777841 0.134377 11.00000 0.04408 0.06232 =
0.04355 -0.00151 0.00445 -0.00264
C43 1 0.699448 0.829781 0.069175 11.00000 0.04938 0.06548 =
0.05349 0.00015 0.01651 -0.00434
AFIX 43
H43 2 0.734169 0.859848 0.061390 11.00000 -1.20000
AFIX 0
C44 1 0.660723 0.837547 0.015231 11.00000 0.07123 0.05381 =
0.03976 0.00165 0.01294 0.00259
AFIX 43
H44 2 0.669374 0.874078 -0.028579 11.00000 -1.20000
AFIX 0
C45 1 0.609848 0.791808 0.026025 11.00000 0.06195 0.05001 =
0.03920 -0.00384 -0.00115 0.00623
AFIX 43
H45 2 0.584014 0.793950 -0.010661 11.00000 -1.20000
AFIX 0
C46 1 0.596640 0.742114 0.091688 11.00000 0.04425 0.04536 =
0.04355 -0.00774 0.00237 0.00058
AFIX 43
H46 2 0.561751 0.712302 0.098626 11.00000 -1.20000
AFIX 0
O42 4 0.723070 0.756960 0.189682 11.00000 0.04422 0.13647 =
0.05283 0.00935 0.00016 -0.01267
C47 1 0.776279 0.769835 0.180638 11.00000 0.04853 0.17187 =
0.08975 0.01443 -0.00409 -0.01174
AFIX 33
H47A 2 0.796091 0.751952 0.224324 11.00000 -1.50000
H47B 2 0.785940 0.677769 0.148485 11.00000 -1.50000
H47C 2 0.783932 0.888767 0.162794 11.00000 -1.50000
AFIX 0
N13 3 0.531951 0.879287 0.624475 11.00000 0.05784 0.04994 =
0.04548 0.00005 0.00613 -0.00492
O131 4 0.491477 0.945600 0.596661 11.00000 0.06300 0.07501 =
0.06649 -0.00547 0.00394 0.01488
O132 4 0.543017 0.879775 0.686629 11.00000 0.08589 0.09874 =
0.03912 -0.00868 0.00836 0.00543
N15 3 0.711894 0.675523 0.588392 11.00000 0.04711 0.06572 =
0.05131 0.01015 -0.01024 -0.00662
O151 4 0.725245 0.732126 0.645995 11.00000 0.06240 0.14372 =
0.06292 -0.01373 -0.02542 0.00051
O152 4 0.742137 0.602971 0.550723 11.00000 0.04754 0.09792 =
0.07443 0.00132 0.00140 0.00773
HKLF 4
REM Hha1cg
REM R1 = 0.0469 for 2600 Fo > 4sig(Fo) and 0.0804 for all 3854 data
REM 253 parameters refined using 0 restraints
END
WGHT 0.0413 2.4765
REM Instructions for potential hydrogen bonds
HTAB C5 O42
EQIV $1 -x+3/2, -y+3/2, -z+1
HTAB C47 O151_$1
REM Highest difference peak 0.218, deepest hole -0.187, 1-sigma level 0.037
Q1 1 0.7302 0.8820 0.1803 11.00000 0.05 0.22
Q2 1 0.7574 0.6601 0.2011 11.00000 0.05 0.17
Q3 1 0.6075 0.4877 0.3806 11.00000 0.05 0.17
Q4 1 0.6417 0.7777 0.5756 11.00000 0.05 0.14
Q5 1 0.6057 0.6907 0.0513 11.00000 0.05 0.13
Q6 1 0.6019 0.8380 0.5805 11.00000 0.05 0.13
Q7 1 0.6393 0.7287 0.5826 11.00000 0.05 0.13
Q8 1 0.5756 0.5702 0.3160 11.00000 0.05 0.12
Q9 1 0.7618 0.9586 0.2024 11.00000 0.05 0.12
Q10 1 0.6586 0.7382 0.3954 11.00000 0.05 0.12
Q11 1 0.6067 0.6079 0.4878 11.00000 0.05 0.12
Q12 1 0.7884 0.8846 0.2320 11.00000 0.05 0.11
Q13 1 0.5885 0.5484 0.2576 11.00000 0.05 0.11
Q14 1 0.6005 0.6637 0.3414 11.00000 0.05 0.11
Q15 1 0.7099 0.7635 0.2261 11.00000 0.05 0.11
Q16 1 0.6521 0.7237 0.5264 11.00000 0.05 0.11
Q17 1 0.5688 0.8306 0.5485 11.00000 0.05 0.11
Q18 1 0.7265 0.5684 0.1885 11.00000 0.05 0.11
Q19 1 0.5515 0.3685 0.2927 11.00000 0.05 0.11
Q20 1 0.5798 0.6013 0.3676 11.00000 0.05 0.11
Q21 1 0.6915 0.6525 0.6582 11.00000 0.05 0.11
Q22 1 0.5628 0.3897 0.4190 11.00000 0.05 0.11
Q23 1 0.5721 0.7674 0.4859 11.00000 0.05 0.11
Q24 1 0.6497 0.5802 0.2176 11.00000 0.05 0.11
Q25 1 0.7919 0.6452 0.2278 11.00000 0.05 0.11
Q26 1 0.6244 0.6369 0.1093 11.00000 0.05 0.10
Q27 1 0.4645 1.0198 0.6177 11.00000 0.05 0.10
Q28 1 0.6188 0.8503 0.3718 11.00000 0.05 0.10
Q29 1 0.7951 0.5873 0.5536 11.00000 0.05 0.10
Q30 1 0.5774 0.3475 0.3208 11.00000 0.05 0.10
;
_shelx_res_checksum 62510
_shelxl_version_number 2.014
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
N N1 0.59240(6) 0.5953(2) 0.34788(7) 0.0459(4) Uani d 1 . .
C C2 0.57693(8) 0.4792(3) 0.28802(9) 0.0488(5) Uani d 1 . .
H H2A 0.5431 0.4226 0.2947 0.059 Uiso calc 1 . .
H H2B 0.6028 0.3826 0.2847 0.059 Uiso calc 1 . .
C C3 0.57283(7) 0.5876(3) 0.22156(9) 0.0453(5) Uani d 1 . .
H H3A 0.5647 0.5066 0.1825 0.054 Uiso calc 1 . .
H H3B 0.5447 0.6774 0.2226 0.054 Uiso calc 1 . .
N N4 0.62303(6) 0.6787(2) 0.21428(7) 0.0454(4) Uani d 1 . .
C C5 0.63231(8) 0.8121(3) 0.27028(9) 0.0501(5) Uani d 1 . .
H H5A 0.6030 0.8978 0.2694 0.060 Uiso calc 1 . .
H H5B 0.6643 0.8806 0.2636 0.060 Uiso calc 1 . .
C C6 0.63767(8) 0.7159(3) 0.33925(9) 0.0500(5) Uani d 1 . .
H H6A 0.6700 0.6442 0.3426 0.060 Uiso calc 1 . .
H H6B 0.6401 0.8060 0.3762 0.060 Uiso calc 1 . .
C C17 0.56572(7) 0.5803(3) 0.40509(9) 0.0409(4) Uani d 1 . .
O O17 0.52443(5) 0.4943(2) 0.40619(6) 0.0563(4) Uani d 1 . .
C C11 0.58807(7) 0.6641(2) 0.47192(9) 0.0391(4) Uani d 1 . .
C C12 0.55244(7) 0.7415(2) 0.51449(9) 0.0404(4) Uani d 1 . .
H H12 0.5171 0.7561 0.4988 0.048 Uiso calc 1 . .
C C13 0.56989(7) 0.7962(2) 0.58008(9) 0.0405(4) Uani d 1 . .
C C14 0.62151(7) 0.7749(3) 0.60631(9) 0.0444(5) Uani d 1 . .
H H14 0.6325 0.8105 0.6512 0.053 Uiso calc 1 . .
C C15 0.65608(7) 0.6986(3) 0.56286(9) 0.0424(4) Uani d 1 . .
C C16 0.64053(7) 0.6426(3) 0.49661(9) 0.0416(4) Uani d 1 . .
H H16 0.6649 0.5909 0.4687 0.050 Uiso calc 1 . .
C C41 0.63414(7) 0.7360(2) 0.14693(9) 0.0417(4) Uani d 1 . .
C C42 0.68700(8) 0.7778(3) 0.13438(10) 0.0499(5) Uani d 1 . .
C C43 0.69945(8) 0.8298(3) 0.06918(10) 0.0555(5) Uani d 1 . .
H H43 0.7342 0.8598 0.0614 0.067 Uiso calc 1 . .
C C44 0.66072(9) 0.8375(3) 0.01523(10) 0.0545(5) Uani d 1 . .
H H44 0.6694 0.8741 -0.0286 0.065 Uiso calc 1 . .
C C45 0.60985(8) 0.7918(3) 0.02602(10) 0.0506(5) Uani d 1 . .
H H45 0.5840 0.7940 -0.0107 0.061 Uiso calc 1 . .
C C46 0.59664(7) 0.7421(3) 0.09169(9) 0.0444(5) Uani d 1 . .
H H46 0.5618 0.7123 0.0986 0.053 Uiso calc 1 . .
O O42 0.72307(6) 0.7570(3) 0.18968(8) 0.0780(5) Uani d 1 . .
C C47 0.77628(10) 0.7698(5) 0.18064(16) 0.1038(11) Uani d 1 . .
H H47A 0.7961 0.7520 0.2243 0.156 Uiso calc 1 . .
H H47B 0.7859 0.6778 0.1485 0.156 Uiso calc 1 . .
H H47C 0.7839 0.8888 0.1628 0.156 Uiso calc 1 . .
N N13 0.53195(7) 0.8793(2) 0.62448(9) 0.0510(4) Uani d 1 . .
O O131 0.49148(6) 0.9456(2) 0.59666(8) 0.0682(4) Uani d 1 . .
O O132 0.54302(7) 0.8798(2) 0.68663(7) 0.0744(5) Uani d 1 . .
N N15 0.71189(7) 0.6755(3) 0.58839(9) 0.0554(5) Uani d 1 . .
O O151 0.72524(7) 0.7321(3) 0.64600(9) 0.0911(6) Uani d 1 . .
O O152 0.74214(6) 0.6030(3) 0.55072(8) 0.0734(5) 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
N1 0.0490(9) 0.0525(10) 0.0361(8) -0.0173(8) 0.0028(7) -0.0040(7)
C2 0.0518(11) 0.0507(12) 0.0442(11) -0.0153(9) 0.0053(9) -0.0092(9)
C3 0.0437(10) 0.0535(12) 0.0390(10) -0.0098(9) 0.0039(8) -0.0086(9)
N4 0.0449(9) 0.0556(10) 0.0362(8) -0.0124(8) 0.0061(7) -0.0050(7)
C5 0.0561(12) 0.0549(12) 0.0398(10) -0.0182(10) 0.0063(9) -0.0046(9)
C6 0.0510(12) 0.0591(13) 0.0398(10) -0.0185(10) 0.0031(9) -0.0026(9)
C17 0.0407(10) 0.0440(11) 0.0374(10) -0.0040(9) -0.0012(8) 0.0053(8)
O17 0.0485(8) 0.0740(10) 0.0465(8) -0.0219(7) 0.0027(6) -0.0025(7)
C11 0.0422(10) 0.0406(10) 0.0342(9) -0.0085(8) 0.0009(8) 0.0063(8)
C12 0.0395(10) 0.0431(11) 0.0380(10) -0.0057(8) -0.0004(8) 0.0081(8)
C13 0.0458(10) 0.0391(10) 0.0367(9) -0.0053(8) 0.0034(8) 0.0069(8)
C14 0.0522(12) 0.0457(11) 0.0343(9) -0.0115(9) -0.0039(8) 0.0067(8)
C15 0.0403(10) 0.0447(11) 0.0414(10) -0.0081(8) -0.0031(8) 0.0097(8)
C16 0.0407(10) 0.0453(11) 0.0388(10) -0.0050(8) 0.0023(8) 0.0053(8)
C41 0.0453(11) 0.0431(11) 0.0373(10) -0.0001(8) 0.0065(8) -0.0042(8)
C42 0.0441(11) 0.0623(13) 0.0435(11) -0.0026(10) 0.0044(9) -0.0015(10)
C43 0.0494(12) 0.0655(14) 0.0535(12) -0.0043(10) 0.0165(10) 0.0001(11)
C44 0.0712(15) 0.0538(13) 0.0398(11) 0.0026(11) 0.0129(10) 0.0016(9)
C45 0.0619(13) 0.0500(12) 0.0392(10) 0.0062(10) -0.0012(9) -0.0038(9)
C46 0.0442(11) 0.0454(11) 0.0435(11) 0.0006(9) 0.0024(8) -0.0077(9)
O42 0.0442(9) 0.1365(16) 0.0528(9) -0.0127(9) 0.0002(7) 0.0093(9)
C47 0.0485(15) 0.172(3) 0.090(2) -0.0117(18) -0.0041(13) 0.014(2)
N13 0.0578(11) 0.0499(10) 0.0455(10) -0.0049(8) 0.0061(8) 0.0001(8)
O131 0.0630(10) 0.0750(11) 0.0665(10) 0.0149(9) 0.0039(8) -0.0055(8)
O132 0.0859(11) 0.0987(13) 0.0391(8) 0.0054(10) 0.0084(7) -0.0087(8)
N15 0.0471(10) 0.0657(12) 0.0513(11) -0.0066(9) -0.0102(9) 0.0101(9)
O151 0.0624(11) 0.1437(18) 0.0629(11) 0.0005(11) -0.0254(8) -0.0137(11)
O152 0.0475(9) 0.0979(13) 0.0744(11) 0.0077(9) 0.0014(8) 0.0013(10)
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'
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'
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
C17 N1 C2 . . 118.83(15) ?
C17 N1 C6 . . 126.05(15) ?
C2 N1 C6 . . 115.10(14) ?
N1 C2 C3 . . 111.60(16) ?
N1 C2 H2A . . 109.3 ?
C3 C2 H2A . . 109.3 ?
N1 C2 H2B . . 109.3 ?
C3 C2 H2B . . 109.3 ?
H2A C2 H2B . . 108.0 ?
N4 C3 C2 . . 108.50(15) ?
N4 C3 H3A . . 110.0 ?
C2 C3 H3A . . 110.0 ?
N4 C3 H3B . . 110.0 ?
C2 C3 H3B . . 110.0 ?
H3A C3 H3B . . 108.4 ?
C41 N4 C3 . . 117.34(14) ?
C41 N4 C5 . . 116.91(15) ?
C3 N4 C5 . . 109.17(14) ?
N4 C5 C6 . . 110.14(16) ?
N4 C5 H5A . . 109.6 ?
C6 C5 H5A . . 109.6 ?
N4 C5 H5B . . 109.6 ?
C6 C5 H5B . . 109.6 ?
H5A C5 H5B . . 108.1 ?
N1 C6 C5 . . 111.15(15) ?
N1 C6 H6A . . 109.4 ?
C5 C6 H6A . . 109.4 ?
N1 C6 H6B . . 109.4 ?
C5 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
O17 C17 N1 . . 122.66(17) ?
O17 C17 C11 . . 117.63(16) ?
N1 C17 C11 . . 119.65(16) ?
C12 C11 C16 . . 119.39(16) ?
C12 C11 C17 . . 117.14(16) ?
C16 C11 C17 . . 122.74(17) ?
C13 C12 C11 . . 119.23(17) ?
C13 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
C12 C13 C14 . . 122.75(18) ?
C12 C13 N13 . . 118.77(17) ?
C14 C13 N13 . . 118.48(16) ?
C15 C14 C13 . . 116.80(17) ?
C15 C14 H14 . . 121.6 ?
C13 C14 H14 . . 121.6 ?
C16 C15 C14 . . 122.55(17) ?
C16 C15 N15 . . 118.76(18) ?
C14 C15 N15 . . 118.70(17) ?
C15 C16 C11 . . 119.27(17) ?
C15 C16 H16 . . 120.4 ?
C11 C16 H16 . . 120.4 ?
C46 C41 C42 . . 117.95(17) ?
C46 C41 N4 . . 123.42(16) ?
C42 C41 N4 . . 118.50(16) ?
O42 C42 C43 . . 124.36(18) ?
O42 C42 C41 . . 115.51(16) ?
C43 C42 C41 . . 120.09(18) ?
C42 C43 C44 . . 120.42(19) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C45 C44 C43 . . 120.17(18) ?
C45 C44 H44 . . 119.9 ?
C43 C44 H44 . . 119.9 ?
C44 C45 C46 . . 119.96(19) ?
C44 C45 H45 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
C41 C46 C45 . . 121.36(18) ?
C41 C46 H46 . . 119.3 ?
C45 C46 H46 . . 119.3 ?
C42 O42 C47 . . 119.98(18) ?
O42 C47 H47A . . 109.5 ?
O42 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
O42 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
O132 N13 O131 . . 124.05(18) ?
O132 N13 C13 . . 117.84(17) ?
O131 N13 C13 . . 118.10(16) ?
O151 N15 O152 . . 123.56(18) ?
O151 N15 C15 . . 117.73(19) ?
O152 N15 C15 . . 118.71(17) ?
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
N1 C17 . 1.343(2) ?
N1 C2 . 1.466(2) ?
N1 C6 . 1.466(2) ?
C2 C3 . 1.507(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 N4 . 1.452(2) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
N4 C41 . 1.416(2) ?
N4 C5 . 1.463(2) ?
C5 C6 . 1.506(3) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C17 O17 . 1.222(2) ?
C17 C11 . 1.504(2) ?
C11 C12 . 1.386(2) ?
C11 C16 . 1.389(2) ?
C12 C13 . 1.373(2) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.377(3) ?
C13 N13 . 1.467(2) ?
C14 C15 . 1.376(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.375(2) ?
C15 N15 . 1.474(2) ?
C16 H16 . 0.9300 ?
C41 C46 . 1.378(2) ?
C41 C42 . 1.412(3) ?
C42 O42 . 1.364(2) ?
C42 C43 . 1.376(3) ?
C43 C44 . 1.381(3) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.363(3) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.386(3) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
O42 C47 . 1.376(3) ?
C47 H47A . 0.9600 ?
C47 H47B . 0.9600 ?
C47 H47C . 0.9600 ?
N13 O132 . 1.215(2) ?
N13 O131 . 1.223(2) ?
N15 O151 . 1.213(2) ?
N15 O152 . 1.217(2) ?
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
C17 N1 C2 C3 . . . . 133.54(18) ?
C6 N1 C2 C3 . . . . -48.0(2) ?
N1 C2 C3 N4 . . . . 56.1(2) ?
C2 C3 N4 C41 . . . . 159.37(16) ?
C2 C3 N4 C5 . . . . -64.7(2) ?
C41 N4 C5 C6 . . . . -159.92(16) ?
C3 N4 C5 C6 . . . . 63.9(2) ?
C17 N1 C6 C5 . . . . -135.51(19) ?
C2 N1 C6 C5 . . . . 46.2(2) ?
N4 C5 C6 N1 . . . . -53.2(2) ?
C2 N1 C17 O17 . . . . -11.0(3) ?
C6 N1 C17 O17 . . . . 170.74(19) ?
C2 N1 C17 C11 . . . . 166.07(17) ?
C6 N1 C17 C11 . . . . -12.2(3) ?
O17 C17 C11 C12 . . . . -39.5(2) ?
N1 C17 C11 C12 . . . . 143.26(18) ?
O17 C17 C11 C16 . . . . 130.56(19) ?
N1 C17 C11 C16 . . . . -46.7(3) ?
C16 C11 C12 C13 . . . . 0.4(3) ?
C17 C11 C12 C13 . . . . 170.85(16) ?
C11 C12 C13 C14 . . . . -1.1(3) ?
C11 C12 C13 N13 . . . . 179.48(15) ?
C12 C13 C14 C15 . . . . 1.4(3) ?
N13 C13 C14 C15 . . . . -179.23(16) ?
C13 C14 C15 C16 . . . . -1.0(3) ?
C13 C14 C15 N15 . . . . 179.17(16) ?
C14 C15 C16 C11 . . . . 0.3(3) ?
N15 C15 C16 C11 . . . . -179.80(16) ?
C12 C11 C16 C15 . . . . 0.0(3) ?
C17 C11 C16 C15 . . . . -169.91(17) ?
C3 N4 C41 C46 . . . . 13.0(3) ?
C5 N4 C41 C46 . . . . -119.6(2) ?
C3 N4 C41 C42 . . . . -162.80(17) ?
C5 N4 C41 C42 . . . . 64.6(2) ?
C46 C41 C42 O42 . . . . -175.49(18) ?
N4 C41 C42 O42 . . . . 0.5(3) ?
C46 C41 C42 C43 . . . . 2.5(3) ?
N4 C41 C42 C43 . . . . 178.50(18) ?
O42 C42 C43 C44 . . . . 176.3(2) ?
C41 C42 C43 C44 . . . . -1.4(3) ?
C42 C43 C44 C45 . . . . -0.7(3) ?
C43 C44 C45 C46 . . . . 1.7(3) ?
C42 C41 C46 C45 . . . . -1.5(3) ?
N4 C41 C46 C45 . . . . -177.28(17) ?
C44 C45 C46 C41 . . . . -0.6(3) ?
C43 C42 O42 C47 . . . . -6.7(4) ?
C41 C42 O42 C47 . . . . 171.1(2) ?
C12 C13 N13 O132 . . . . 159.68(18) ?
C14 C13 N13 O132 . . . . -19.7(3) ?
C12 C13 N13 O131 . . . . -21.2(3) ?
C14 C13 N13 O131 . . . . 159.43(18) ?
C16 C15 N15 O151 . . . . 177.25(19) ?
C14 C15 N15 O151 . . . . -2.9(3) ?
C16 C15 N15 O152 . . . . -2.0(3) ?
C14 C15 N15 O152 . . . . 177.83(18) ?
_cod_database_fobs_code 1559541