#------------------------------------------------------------------------------
#$Date: 2024-10-29 04:44:29 +0200 (Tue, 29 Oct 2024) $
#$Revision: 295658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/26/2312666.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_2312666
loop_
_publ_author_name
'Zhang, Qing'
'Wang, Zi Quan'
'Xing, Dian Xiang'
'Wang, Shou Juan'
'Tan, Xue Jie'
_publ_section_title
;
Synthesis, crystal structures and antiproliferative activities of a new
indole-containing dipyridylmethanone hydrazone Schiff base and its
cadmium(II) complex.
;
_journal_coeditor_code OJ3023
_journal_issue 11
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S2053229624010167
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C20 H15 N5'
_chemical_formula_moiety 'C20 H15 N5'
_chemical_formula_sum 'C20 H15 N5'
_chemical_formula_weight 325.37
_chemical_melting_point 454(2)
_chemical_name_systematic
(E)-2-({[Bis(pyridin-2-yl)methylidene]hydrazin-1-ylidene}methyl)-1H-indole
_space_group_crystal_system orthorhombic
_space_group_IT_number 29
_space_group_name_Hall 'P 2c -2b'
_space_group_name_H-M_alt 'P b c 21'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 4.8448(2)
_cell_length_b 25.9645(12)
_cell_length_c 26.5071(11)
_cell_measurement_reflns_used 380
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 26.00
_cell_measurement_theta_min 2.45
_cell_volume 3334.4(2)
_computing_cell_refinement
;
SMART (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009),
DIAMOND (Brandenburg & Putz, 1999) and
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker SMART CCD area detector'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0703
_diffrn_reflns_av_unetI/netI 0.0587
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 32
_diffrn_reflns_limit_k_min -32
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_limit_l_min -33
_diffrn_reflns_number 37250
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.373
_diffrn_reflns_theta_min 3.231
_diffrn_source 'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu 0.081
_exptl_absorpt_correction_T_max 0.986
_exptl_absorpt_correction_T_min 0.975
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.296
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 1360
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.26
_exptl_crystal_size_min 0.18
_refine_diff_density_max 0.224
_refine_diff_density_min -0.188
_refine_ls_abs_structure_details
;
Flack x determined using 1587 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack -0.6(10)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.988
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 459
_refine_ls_number_reflns 6783
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 0.988
_refine_ls_R_factor_all 0.0929
_refine_ls_R_factor_gt 0.0558
_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^)+(0.0686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1261
_refine_ls_wR_factor_ref 0.1479
_reflns_number_gt 4373
_reflns_number_total 6783
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file oj3023sup1.cif
_cod_data_source_block 2-DPHI
_cod_original_sg_symbol_Hall 'p 2c -2b'
_cod_original_sg_symbol_H-M 'Pbc 21'
_cod_database_code 2312666
_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_hkl_file
;
0 0 5 584.788 374.365 3
0 0 -5 503.186 378.363 7
0 0 -5 914.026 264.332 1
0 0 6 412518. 1771.50 6
0 0 -6 410282. 3396.83 7
0 0 -6 410788. 2798.50 1
0 0 6 404700. 3361.77 3
0 0 -7 1033.70 438.716 7
0 0 7 1245.07 149.922 6
0 0 -7 1515.58 310.418 1
0 0 -7 693.370 136.622 6
0 0 7 1606.78 373.658 3
0 0 -8 11471.8 669.171 7
0 0 8 11449.6 547.885 1
0 0 8 11272.7 340.713 6
0 0 8 11735.2 666.347 3
0 0 -8 12116.6 552.762 1
0 0 -8 10982.0 332.139 6
0 0 9 467.358 222.826 3
0 0 -9 228.869 182.274 7
0 0 -9 58.2535 122.015 1
0 0 9 64.2068 85.2037 1
0 0 -10 30201.5 1196.50 7
0 0 10 29826.3 1196.50 3
0 0 10 30052.6 985.683 1
0 0 11 514.961 172.609 1
0 0 11 809.467 303.086 3
0 0 -11 493.700 259.217 7
0 0 12 4363.44 516.373 7
0 0 12 4489.41 507.490 3
0 0 12 4411.88 406.172 1
0 0 -12 4219.57 510.082 7
0 0 13 48.6313 102.185 1
0 0 -13 230.284 219.889 7
0 0 13 196.697 156.100 7
0 0 13 77.8856 204.677 3
0 0 -14 44667.8 1768.41 7
0 0 14 43082.7 1720.04 3
0 0 14 43176.2 1388.44 1
0 0 14 44216.7 1766.51 7
0 0 15 798.534 295.411 3
0 0 15 867.243 241.144 1
0 0 -15 1281.70 379.196 7
0 0 16 315.710 126.960 1
0 0 -16 305.812 155.929 7
0 0 16 92.3457 217.800 3
0 0 17-176.852 265.145 3
0 0 -17 9.59116 118.741 7
0 0 17-94.9083 115.209 1
0 0 18 206.896 161.081 3
0 0 18 334.192 128.009 1
0 0 -18 243.544 170.368 7
0 0 -19 9.44755 138.234 7
0 0 19-294.447 271.655 3
0 0 -20 8.40692 131.282 7
0 0 20-363.650 308.752 3
0 0 -21 864.268 385.512 7
0 0 21 510.718 255.589 3
0 0 22 42162.9 2208.28 3
0 0 -22 42685.7 2285.58 7
0 0 23 2225.67 668.361 3
0 0 -23 1906.33 619.394 7
0 0 -24 27965.2 1945.79 7
0 0 24 28531.6 1960.93 3
0 0 25 1814.42 605.466 3
0 0 -25 1299.77 495.172 7
0 0 26 6246.36 948.833 3
0 0 -26 6194.31 991.801 7
0 0 -27 275.797 264.864 7
0 0 27 537.033 333.685 3
0 0 27 157.225 128.353 8
0 0 28 25.9539 112.669 8
0 0 -28-77.8122 202.388 7
0 0 28 260.000 293.941 3
0 0 29 94.5588 143.692 8
0 0 29 205.633 316.548 3
0 0 -29 171.552 246.719 7
0 0 30 8459.59 1261.81 3
0 0 -30 7977.39 1214.51 7
0 0 31 521.068 382.389 3
0 0 -31 639.736 487.293 7
0 0 -32 4146.61 974.652 7
0 0 32 4908.91 986.588 3
0 0 33 267.244 239.997 3
0 0 -33 240.907 227.095 7
0 0 -34 137.976 246.167 7
0 0 34 178.073 252.335 3
0 -1 -4 1252.08 128.563 6
0 -1 -4 942.072 149.481 1
0 -1 -5 66.2881 40.5885 6
0 -1 -5-7.64636 56.9743 7
0 -1 -5 43.6930 48.5665 1
0 -1 -6 457.923 195.919 7
0 -1 -6 330.071 83.0938 6
0 1 6 1310.36 289.495 3
0 -1 6-540.023 158.257 3
0 -1 -6 511.127 152.344 1
0 -1 -7-92.5287 52.3086 6
0 -1 -7-16.4376 56.7918 1
0 1 -7-1.27968 72.8769 7
0 -1 -7-20.8942 91.2450 7
0 1 8 347.321 177.701 3
0 -1 8-379.283 172.062 3
0 -1 8-44.8817 58.1942 1
0 -1 -8 8.80622 29.8229 6
0 1 -8 87.2577 76.6727 7
0 1 8-56.4341 69.4765 1
0 -1 -8-92.3191 82.2623 1
0 -1 8-42.9724 31.2299 6
0 -1 -8-150.441 108.763 7
0 1 9 4.66231 49.9551 1
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0 -1 9-0.99645 20.2104 6
0 -1 -9 6.63597 26.7088 6
0 -1 -9-95.8031 112.397 7
0 -1 -9-81.7588 80.0645 1
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0 1 -9-9.39792 97.4491 7
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0 1 10 155.030 151.620 3
0 1 10 10.0895 50.8759 1
0 -1 -10-14.2873 33.7136 6
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0 -1 10-75.2900 162.414 3
0 1 -10-127.765 139.904 7
0 -1 -10 17.1027 49.7733 1
0 -1 10 168.788 70.3899 6
0 -1 -10-74.6860 102.582 7
0 1 11 209.675 173.644 3
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0 -1 -11 34.4493 40.2369 6
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0 1 11-60.3772 80.0533 1
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0 -1 12-152.919 202.514 3
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0 -1 -12 36.1288 42.5731 6
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0 1 12 25.2190 64.7608 1
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0 -1 13-395.531 232.854 3
0 -1 -13-11.6069 40.4134 6
0 1 13 13.6293 88.5581 1
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0 1 13-56.6032 98.8871 7
0 -1 -13 54.9206 97.9520 7
0 1 13-73.0000 101.228 3
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0 -1 14-251.361 282.073 3
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0 1 22-364.246 299.896 3
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0 1 25 34.0424 286.877 3
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0 1 29 470.901 364.738 3
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0 -2 4 57823.3 1071.99 3
0 -2 -5 402329. 3224.04 7
0 -2 5 388197. 2693.61 8
0 -2 5 385335. 3044.66 3
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0 -2 -5 385343. 2695.31 1
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-6 4 -9-80.6282 89.2944 6
-6 -4 9 49.4638 193.879 8
-6 4 9 59.3043 158.956 8
-6 4 -10 400.922 311.048 6
-6 -4 10 1023.47 505.148 5
-6 -4 10 507.463 381.626 8
-6 4 10 462.972 430.920 8
-6 4 -11 66.4673 178.729 6
-6 4 11 36.9665 120.354 8
-6 5 0 52.1320 168.555 6
-6 5 0 24.0120 141.120 5
-6 5 -1-299.482 239.926 6
-6 5 1 60.0505 196.298 6
-6 5 -1-339.127 261.567 5
-6 5 1-0.16552 100.033 5
-6 -5 1-466.745 320.185 5
-6 5 -2 8.36874 131.259 6
-6 5 2 2.63966 102.398 6
-6 5 -2 59.2545 198.219 5
-6 5 2 265.270 249.490 5
-6 -5 2-188.156 226.398 5
-6 -5 2 53.0168 171.585 8
-6 5 -3 290.668 186.080 6
-6 5 3 285.422 295.640 6
-6 5 -3-295.673 250.804 5
-6 5 3 230.501 258.168 5
-6 -5 3-67.0048 168.135 5
-6 -5 3-72.2001 226.238 8
-6 5 -4-131.483 167.181 6
-6 5 4 176.241 268.744 6
-6 5 -4-325.513 264.066 5
-6 5 4 275.318 277.553 5
-6 -5 4 231.970 296.250 5
-6 -5 4 86.9253 196.071 8
-6 5 4 59.9128 155.228 8
-6 5 -5-242.107 231.060 6
-6 5 -5-128.239 185.111 5
-6 5 5 327.759 315.251 5
-6 -5 5 510.532 390.521 5
6 5 -5-61.4246 208.134 2
-6 -5 5 189.803 291.328 8
-6 5 5 191.046 243.708 8
-6 5 -6 260.454 290.837 6
-6 5 -6-19.0540 120.684 5
-6 5 6 798.951 419.014 5
-6 -5 6 678.559 461.617 5
-6 -5 6 455.049 352.184 8
-6 5 6 547.475 371.024 8
-6 5 -7 49.4489 132.944 6
-6 5 7 406.403 253.012 5
-6 -5 7 220.576 249.856 8
-6 5 7 9.88272 158.472 8
-6 5 -8 8.84028 142.231 6
-6 -5 8 388.421 442.194 8
-6 5 8-17.1777 118.143 8
-6 5 -9 152.870 224.321 6
-6 -5 9 658.612 432.348 5
-6 -5 9-138.629 303.435 8
-6 5 9-106.869 221.084 8
-6 5 -10 13.6830 116.910 6
-6 -5 10-177.408 367.433 8
-6 5 10 95.1822 179.607 8
-6 5 -11 144.118 238.404 6
-6 5 11 57.3076 134.938 8
-6 6 0-114.080 161.809 6
-6 6 0 37.3625 99.2124 5
-6 -6 0-278.566 263.468 5
-6 6 -1 248.844 212.307 6
-6 6 1 275.085 312.738 6
-6 6 -1-418.488 288.092 5
-6 6 1-267.079 233.849 5
-6 -6 -1-584.477 361.940 5
-6 -6 1-155.798 213.407 5
-6 -6 1 70.1132 149.902 8
-6 6 -2-72.0705 136.311 6
-6 6 2 152.609 173.150 6
-6 6 -2-339.530 264.319 5
-6 6 2 111.372 145.553 5
-6 -6 -2-130.278 228.867 5
-6 -6 2 87.6098 236.039 5
-6 -6 2-127.950 140.289 8
-6 6 -3 134.144 145.470 6
-6 6 3 204.936 267.092 6
-6 6 -3 89.6907 109.288 5
-6 6 3-1.60517 96.3741 5
-6 -6 3 447.072 404.688 5
-6 -6 3 503.357 377.414 8
-6 6 -4 126.329 140.122 6
-6 6 -4-475.326 313.719 5
-6 6 4 347.998 309.086 5
-6 -6 4 330.101 329.186 5
6 6 -4 402.171 336.825 2
-6 -6 4 255.289 222.445 8
-6 6 -5 98.2690 137.957 6
-6 6 -5-495.554 322.576 5
-6 6 5 270.690 259.447 5
6 6 -5-39.8342 123.999 2
-6 -6 5-204.181 188.510 8
-6 6 5-6.19209 190.395 8
-6 6 -6-17.0697 97.4294 6
6 6 -6 117.524 174.980 2
-6 -6 6 85.0545 129.867 8
-6 6 6-39.9514 140.675 8
-6 6 -7-166.227 181.369 6
-6 6 7 229.533 247.929 5
-6 -6 7 664.068 459.265 5
6 6 -7 127.264 264.539 2
-6 -6 7 119.658 260.897 8
-6 6 7-224.533 318.969 8
-6 6 -8 40.0870 101.905 6
-6 6 8 57.6067 242.303 5
-6 -6 8 529.145 406.830 5
-6 -6 8-306.481 279.976 8
-6 6 8-158.074 277.535 8
-6 6 -9 21.2474 111.282 6
-6 -6 9-1.65223 129.954 8
-6 6 9-63.8612 228.733 8
-6 6 -10 177.853 211.819 6
-6 6 10 1.59681 203.394 8
-6 6 -11-55.8986 165.478 6
-6 6 11-148.447 166.798 8
-6 7 0 79.2504 146.213 6
-6 7 0-110.647 190.748 5
-6 -7 0 67.1347 200.459 5
-6 7 -1 61.0092 110.214 6
-6 7 1 354.656 271.754 6
-6 7 -1-256.575 234.759 5
-6 7 1-440.703 292.421 5
-6 -7 -1-60.4704 170.346 5
-6 -7 1 80.8266 207.653 5
-6 -7 1 112.520 157.640 8
-6 7 -2 103.970 142.034 6
-6 7 2 185.405 214.438 6
-6 7 -2-475.220 308.150 5
-6 7 2 11.8354 134.807 5
-6 -7 -2-325.293 308.074 5
-6 -7 2 15.6463 212.713 5
-6 -7 2-121.902 217.053 8
-6 7 -3-152.733 174.820 6
-6 7 -3-431.955 298.450 5
-6 7 3 65.5123 168.148 5
-6 -7 3 425.590 328.871 5
6 7 -3 10.8766 140.138 2
-6 -7 3 175.039 224.495 8
-6 7 -4-504.124 294.938 6
-6 7 -4-851.997 412.121 5
-6 7 4 58.8947 171.629 5
-6 -7 4 205.403 302.896 5
6 7 -4-168.331 274.457 2
-6 -7 4-61.5870 111.897 8
-6 7 -5-266.732 222.153 6
-6 7 -5-556.703 340.587 5
-6 7 5 29.1374 116.558 5
6 7 -5 253.051 235.277 2
-6 -7 5 48.3513 228.462 8
-6 7 5 81.4897 109.935 8
-6 7 -6 130.680 181.242 6
-6 7 6 251.883 290.309 5
6 7 -6-394.618 295.763 2
-6 -7 6-330.091 357.542 8
-6 7 6-67.6338 143.082 8
-6 7 -7-174.810 185.400 6
-6 7 7 617.501 417.433 5
6 7 -7-31.1693 202.829 2
-6 -7 7 9.28252 238.886 8
-6 7 7 58.1350 221.882 8
-6 7 -8-164.637 178.220 6
6 7 -8-500.990 325.730 2
-6 -7 8-106.575 266.929 8
-6 7 8-68.4221 208.708 8
-6 7 -9-144.868 169.787 6
-6 -7 9 28.9966 151.223 8
-6 7 9-35.6762 317.358 8
-6 7 -10-76.3535 135.384 6
-6 7 10-441.631 324.202 8
-6 8 0 7.92698 154.555 6
-6 8 0-349.710 265.845 5
-6 -8 0 65.4980 157.956 5
-6 8 -1 150.038 149.168 6
-6 8 1 504.102 382.384 6
-6 8 -1-557.546 332.031 5
-6 8 1-270.001 236.694 5
-6 -8 1 557.488 404.815 5
-6 -8 1 47.9791 189.930 8
-6 8 -2-87.1423 143.439 6
-6 8 -2-356.184 271.601 5
-6 8 2-140.366 184.259 5
-6 -8 2 588.882 460.955 5
-6 -8 2-172.865 267.742 8
-6 8 -3-242.941 212.164 6
-6 8 -3-629.646 356.377 5
-6 8 3-27.3414 122.681 5
6 8 -3 164.991 297.911 2
-6 -8 3-64.6959 231.656 8
-6 8 -4-345.600 248.281 6
-6 8 -4-464.985 312.250 5
-6 8 4 102.319 232.610 5
-6 -8 4 711.726 482.966 5
6 8 -4 408.200 397.407 2
-6 -8 4-34.9717 119.060 8
-6 8 -5-120.521 236.531 6
-6 8 5 21.8344 173.118 5
6 8 -5-100.039 223.348 2
-6 -8 5 30.3182 185.899 8
-6 8 5 137.838 115.330 8
-6 8 -6 338.844 281.398 6
-6 8 6 41.7561 183.105 5
6 8 -6-430.831 309.594 2
-6 -8 6 19.1527 240.624 8
-6 8 6-297.098 260.702 8
-6 8 -7 281.290 281.574 6
-6 8 7 112.773 213.933 5
6 8 -7-42.0233 109.248 2
-6 -8 7-43.8002 149.737 8
-6 8 7-19.7299 165.115 8
-6 8 -8 280.552 249.108 6
6 8 -8-84.0842 201.559 2
-6 -8 8-124.085 235.832 8
-6 8 8-56.0207 189.523 8
-6 8 -9 277.256 285.885 6
-6 8 9-481.130 333.236 8
-6 8 -10 80.5805 174.003 6
6 8 -10-415.283 306.387 2
-6 8 10-26.1131 133.506 8
-6 9 0-446.883 288.455 6
-6 9 0-350.651 266.856 5
-6 9 -1-668.857 343.820 6
-6 9 -1-264.709 238.675 5
-6 9 1-198.062 210.553 5
-6 -9 1-379.877 284.484 8
-6 9 -2-203.722 201.238 6
-6 9 -2-219.813 221.852 5
-6 9 2-195.332 208.687 5
6 9 -2-25.7798 136.597 2
-6 -9 2-76.5791 202.568 8
-6 9 -3-180.542 189.659 6
-6 9 -3-356.134 274.167 5
-6 9 3-578.733 328.874 5
6 9 -3-9.40345 182.585 2
-6 -9 3-124.712 171.295 8
-6 9 -4-203.005 196.153 6
-6 9 -4-849.858 413.483 5
-6 9 4-431.991 285.484 5
6 9 -4 51.3399 229.757 2
-6 -9 4-237.266 157.649 8
-6 9 -5 5.58340 156.728 6
-6 9 5-306.390 244.166 5
6 9 -5 12.0969 241.599 2
-6 -9 5 209.837 238.525 8
-6 9 -6 60.4638 220.317 6
-6 9 6 56.1240 170.215 5
6 9 -6 153.198 265.382 2
-6 -9 6-272.032 264.294 8
-6 9 6-300.508 261.391 8
-6 9 -7 664.498 354.711 6
6 9 -7-51.6041 180.977 2
-6 -9 7 234.092 236.319 8
-6 9 7 25.7021 216.773 8
-6 9 -8 270.474 239.117 6
6 9 -8-102.700 241.924 2
-6 -9 8-76.6680 194.862 8
-6 9 8-374.957 294.918 8
-6 9 -9 60.7526 126.683 6
6 9 -9-132.412 238.294 2
-6 9 9-53.4239 150.394 8
-6 9 -10-125.347 160.472 6
6 9 -10 242.211 232.279 2
-6 9 10 64.8131 156.631 8
6 9 -11 198.490 282.019 2
-6 10 0-168.501 299.243 5
-6 10 -1-29.2332 117.397 5
-6 10 1 76.2229 130.874 5
-6 -10 1-142.373 162.643 8
-6 10 -2-385.956 265.046 6
-6 10 -2-109.076 168.285 5
-6 10 2-197.074 284.581 5
6 10 -2 100.242 276.377 2
-6 -10 2 117.084 246.762 8
-6 10 -3-294.136 234.165 6
-6 10 -3-788.907 396.599 5
-6 10 3-434.556 291.043 5
6 10 -3 30.6601 176.667 2
-6 -10 3-80.4181 200.945 8
-6 10 -4-236.968 210.737 6
-6 10 4-26.3540 117.834 5
6 10 -4 117.688 265.437 2
-6 -10 4-4.44079 139.799 8
-6 10 -5-199.415 194.654 6
-6 10 5 88.2314 183.558 5
6 10 -5 82.7638 282.787 2
-6 -10 5 343.281 337.252 8
-6 10 -6 113.235 180.907 6
-6 10 6 1.41377 132.559 5
6 10 -6 100.896 313.473 2
-6 -10 6-184.532 228.171 8
-6 10 6 333.940 293.490 8
-6 10 -7 280.846 275.314 6
6 10 -7-218.151 242.907 2
-6 -10 7 74.0544 267.235 8
-6 10 7-59.6173 200.505 8
-6 10 -8 221.130 273.230 6
6 10 -8-359.638 297.346 2
-6 10 8 30.7264 115.937 8
-6 10 -9 84.7256 216.867 6
6 10 -9 60.8957 187.227 2
-6 10 9-331.534 282.550 8
6 10 -10-50.4512 147.121 2
6 10 -11-2.60105 142.459 2
-6 11 0 153.362 130.651 5
-6 11 -1-352.544 273.776 5
-6 11 1-482.480 311.439 5
6 11 -1 244.017 317.388 2
-6 -11 1 14.1221 117.415 8
-6 11 -2-14.9285 107.448 5
-6 11 2-283.186 244.165 5
6 11 -2-151.382 241.113 2
-6 -11 2 328.258 308.651 8
-6 11 -3-261.849 221.926 6
-6 11 3-588.009 336.256 5
6 11 -3 63.8061 177.562 2
-6 -11 3-446.581 319.823 8
-6 11 -4-31.9212 109.006 6
6 11 -4 166.231 120.004 2
-6 -11 4 119.625 145.389 8
-6 11 -5 8.69716 109.116 6
-6 11 5-107.160 195.637 5
6 11 -5-353.892 299.363 2
-6 -11 5 115.388 138.866 8
-6 11 -6 50.4274 118.063 6
6 11 -6 223.188 237.979 2
-6 -11 6-154.743 284.277 8
-6 11 -7 111.590 172.979 6
6 11 -7-161.556 284.313 2
-6 11 -8 136.824 205.387 6
6 11 -8-522.885 353.101 2
-6 11 -9 42.6595 209.014 6
6 11 -9 91.8183 163.353 2
6 11 -10-78.1925 224.453 2
-6 12 0-320.008 261.568 5
-6 12 -1-454.792 308.272 5
-6 12 1-384.332 280.666 5
6 12 -1-209.609 252.727 2
-6 -12 1-387.890 294.679 8
-6 12 2-343.790 267.305 5
6 12 -2-366.444 307.993 2
-6 -12 2 123.984 213.287 8
-6 12 3-23.2386 155.634 5
6 12 -3 16.0076 128.610 2
-6 -12 3 69.0738 249.280 8
-6 12 4-325.498 257.058 5
6 12 -4 37.5905 133.429 2
-6 -12 4-86.3810 173.443 8
-6 12 -5 0.30783 86.8282 6
-6 12 5-388.553 273.273 5
6 12 -5 169.094 237.508 2
-6 -12 5 81.2732 236.386 8
-6 12 -6-154.074 177.301 6
6 12 -6 46.0105 143.425 2
-6 12 -7 94.6334 173.837 6
-6 12 -8 76.4432 147.095 6
-6 13 0-92.3183 163.423 5
-6 13 1-143.067 191.202 5
-6 -13 1-198.784 225.710 8
-6 13 2-120.701 177.687 5
-6 -13 2 97.3478 215.412 8
-6 13 3 35.8464 135.394 5
-6 -13 3 238.871 250.339 8
-6 13 4-55.4765 192.746 5
-6 -13 4 33.6882 222.243 8
-6 13 -7-212.766 201.091 6
-6 14 1-316.860 260.681 5
-6 -14 1 119.644 151.766 8
-6 14 2-194.280 211.351 5
-6 -14 2 195.273 239.754 8
-6 14 3-499.786 315.236 5
-6 15 2-78.3060 155.786 5
0 0 0 0.00 0.00 0
TITL 180706_LZL_1806E in Pbcm
REM Pbcm (#57 in standard setting)
CELL 0.71073 4.844834 25.964481 26.507116 90.0000 90.0000 90.0000
ZERR 93.00 0.000203 0.001231 0.001059 0.0000 0.0000 0.0000
LATT 1
SYMM -x,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM x,-y+1/2,-z
SFAC C H N
UNIT 93.00 93.00 93.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 4908
_shelx_res_file
;
shelx.res created by SHELXL-2014/7
TITL CF solution in Pbc21
CELL 0.71073 4.8448 25.9645 26.5071 90 90 90
ZERR 8 0.0002 0.0012 0.0011 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM -X,0.5+Y,+Z
SYMM +X,0.5-Y,0.5+Z
SFAC C H N
UNIT 160 120 40
L.S. 40
PLAN 1
CONF
BOND
fmap 2
acta
MORE -1
BOND $H
MERG 2
SHEL 999 0.8
REM
REM
REM
WGHT 0.068600
FVAR 2.69962
C1 1 0.510297 0.360817 0.524045 11.00000 0.05253 0.04842 =
0.03421 -0.00032 0.00742 0.00241
C1A 1 0.995496 0.579954 0.651810 11.00000 0.04633 0.04633 =
0.03592 0.00240 -0.00131 0.00069
C2 1 0.489747 0.402822 0.554705 11.00000 0.05355 0.05900 =
0.03586 -0.01093 0.00332 0.00299
AFIX 43
H2 2 0.592406 0.408667 0.583793 11.00000 -1.20000
AFIX 0
C2A 1 1.019445 0.619585 0.618376 11.00000 0.05970 0.05200 =
0.03646 0.00521 -0.00388 -0.00447
AFIX 43
H2A 2 0.920516 0.623455 0.588549 11.00000 -1.20000
AFIX 0
C3 1 0.285006 0.436075 0.534639 11.00000 0.04886 0.04377 =
0.03949 -0.00675 0.01180 -0.00302
C3A 1 1.223295 0.653982 0.637374 11.00000 0.05581 0.03809 =
0.04418 0.00078 0.00767 0.00252
C4 1 0.176282 0.483986 0.548114 11.00000 0.05833 0.04989 =
0.06012 -0.01518 0.00956 -0.00065
AFIX 43
H4 2 0.237441 0.500703 0.577060 11.00000 -1.20000
AFIX 0
C4A 1 1.329208 0.701487 0.621404 11.00000 0.07628 0.05001 =
0.05974 0.01443 0.00822 -0.00429
AFIX 43
H4A 2 1.267214 0.716571 0.591667 11.00000 -1.20000
AFIX 0
C5 1 -0.022099 0.506085 0.518064 11.00000 0.06125 0.05066 =
0.06878 -0.00145 0.01470 0.01106
AFIX 43
H5 2 -0.090455 0.538489 0.526276 11.00000 -1.20000
AFIX 0
C5A 1 1.525065 0.725267 0.650254 11.00000 0.08424 0.04760 =
0.08066 -0.00118 0.01548 -0.01665
AFIX 43
H5A 2 1.593204 0.757279 0.640631 11.00000 -1.20000
AFIX 0
C6 1 -0.122221 0.480912 0.475691 11.00000 0.05812 0.05321 =
0.05168 0.01094 0.00626 0.01132
AFIX 43
H6 2 -0.259855 0.496471 0.456564 11.00000 -1.20000
AFIX 0
C6A 1 1.624710 0.701527 0.694609 11.00000 0.07549 0.06739 =
0.06428 -0.00991 0.00326 -0.01858
AFIX 43
H6A 2 1.763348 0.717656 0.713028 11.00000 -1.20000
AFIX 0
C7 1 -0.022789 0.433395 0.461217 11.00000 0.05523 0.06042 =
0.03907 -0.00017 0.00688 -0.00268
AFIX 43
H7 2 -0.090525 0.416544 0.432840 11.00000 -1.20000
AFIX 0
C7A 1 1.523414 0.655846 0.711004 11.00000 0.05899 0.05692 =
0.04463 -0.00703 -0.00039 -0.00318
AFIX 43
H7A 2 1.588411 0.640876 0.740582 11.00000 -1.20000
AFIX 0
C8 1 0.182586 0.411895 0.490865 11.00000 0.04643 0.04053 =
0.03740 -0.00266 0.01261 -0.00331
C8A 1 1.321118 0.632131 0.682611 11.00000 0.04334 0.04151 =
0.03783 -0.00529 0.00509 0.00138
C9 1 0.700458 0.318349 0.525089 11.00000 0.05898 0.04943 =
0.03821 0.00609 0.00653 0.00625
C9A 1 0.807028 0.537211 0.651105 11.00000 0.05717 0.04887 =
0.03346 -0.00173 0.00530 -0.00911
AFIX 43
H9A 2 0.695823 0.531790 0.623005 11.00000 -1.20000
AFIX 0
C10 1 1.007312 0.232548 0.452784 11.00000 0.05581 0.03400 =
0.03806 -0.00234 0.00851 0.00047
C10A 1 0.488089 0.452585 0.724244 11.00000 0.05565 0.03509 =
0.04255 -0.00140 0.00920 -0.00370
C11 1 0.958056 0.259499 0.403850 11.00000 0.05150 0.03445 =
0.03807 -0.00514 0.00388 0.01339
C11A 1 0.533097 0.480618 0.772603 11.00000 0.05321 0.03876 =
0.03815 0.00705 0.00819 -0.00693
C12 1 0.775331 0.242005 0.368474 11.00000 0.06138 0.05624 =
0.06534 -0.01491 0.00449 -0.01235
AFIX 43
H12 2 0.675086 0.211986 0.374007 11.00000 -1.20000
AFIX 0
C12A 1 0.716668 0.463572 0.808708 11.00000 0.06314 0.05990 =
0.06164 0.00744 -0.00192 0.00508
AFIX 43
H12A 2 0.819276 0.433752 0.803606 11.00000 -1.20000
AFIX 0
C13 1 0.742086 0.269696 0.324333 11.00000 0.06855 0.08603 =
0.04446 -0.01312 -0.01240 0.01540
AFIX 43
H13 2 0.612181 0.259530 0.300499 11.00000 -1.20000
AFIX 0
C13A 1 0.744972 0.491947 0.852904 11.00000 0.07160 0.08731 =
0.04686 0.00959 -0.01539 -0.01204
AFIX 43
H13A 2 0.868980 0.481766 0.877759 11.00000 -1.20000
AFIX 0
C14 1 0.903727 0.312523 0.316092 11.00000 0.08461 0.07586 =
0.04218 0.00386 -0.00132 0.02932
AFIX 43
H14 2 0.892383 0.331005 0.286110 11.00000 -1.20000
AFIX 0
C14A 1 0.588708 0.534609 0.859020 11.00000 0.08999 0.06309 =
0.05032 -0.00698 -0.00273 -0.01888
AFIX 43
H14A 2 0.599857 0.553814 0.888565 11.00000 -1.20000
AFIX 0
C15 1 1.080506 0.326779 0.353416 11.00000 0.09371 0.04512 =
0.05865 0.01274 -0.00421 -0.00161
AFIX 43
H15 2 1.187397 0.356034 0.348117 11.00000 -1.20000
AFIX 0
C15A 1 0.414877 0.549010 0.821279 11.00000 0.09312 0.05753 =
0.04981 -0.00936 -0.00145 0.00533
AFIX 43
H15A 2 0.308225 0.578410 0.825928 11.00000 -1.20000
AFIX 0
C16 1 1.191890 0.187135 0.453797 11.00000 0.05578 0.03293 =
0.04988 0.00423 0.01131 0.00236
C16A 1 0.302583 0.407395 0.723293 11.00000 0.05541 0.03561 =
0.05024 -0.00530 0.01515 0.00067
C17 1 1.322435 0.171985 0.497833 11.00000 0.06622 0.04225 =
0.05851 0.00645 -0.00002 0.00259
AFIX 43
H17 2 1.296795 0.189994 0.527796 11.00000 -1.20000
AFIX 0
C17A 1 0.173433 0.391034 0.680190 11.00000 0.07793 0.05301 =
0.05250 0.00044 0.00378 -0.01175
C18 1 1.492957 0.129013 0.495815 11.00000 0.07653 0.04878 =
0.07827 0.01007 -0.00059 0.00857
AFIX 43
H18 2 1.584754 0.117663 0.524553 11.00000 -1.20000
AFIX 0
C18A 1 0.002742 0.348405 0.681659 11.00000 0.07888 0.06465 =
0.07289 -0.01091 0.00315 -0.02204
AFIX 43
H18A 2 -0.088133 0.337072 0.652818 11.00000 -1.20000
AFIX 0
C19 1 1.523953 0.103562 0.450798 11.00000 0.07399 0.04078 =
0.09005 0.00812 0.01300 0.01630
AFIX 43
H19 2 1.638147 0.074862 0.448564 11.00000 -1.20000
AFIX 0
C19A 1 -0.028913 0.323346 0.726660 11.00000 0.07946 0.04560 =
0.09166 -0.00254 0.00593 -0.01978
AFIX 43
H19A 2 -0.140441 0.294307 0.729176 11.00000 -1.20000
AFIX 0
C20 1 1.385666 0.120829 0.409525 11.00000 0.08996 0.05326 =
0.07114 -0.00672 0.01110 0.01702
AFIX 43
H20 2 1.404869 0.102546 0.379559 11.00000 -1.20000
AFIX 0
C20A 1 0.108297 0.342199 0.767996 11.00000 0.10525 0.04642 =
0.06824 0.00599 0.02149 -0.02085
AFIX 43
H20A 2 0.087011 0.324869 0.798454 11.00000 -1.20000
AFIX 0
N1 3 0.323962 0.366176 0.484929 11.00000 0.05425 0.04266 =
0.03755 -0.01002 0.00347 0.00034
AFIX 43
H1 2 0.299998 0.344509 0.460784 11.00000 -1.20000
AFIX 0
N1A 3 1.179916 0.586785 0.690294 11.00000 0.05175 0.05030 =
0.03427 0.00414 0.00186 -0.00288
AFIX 43
H1A 2 1.203822 0.566103 0.715256 11.00000 -1.20000
AFIX 0
N2 3 0.707269 0.287686 0.488463 11.00000 0.06433 0.04713 =
0.03916 -0.00548 0.00961 0.00682
N2A 3 0.790920 0.506758 0.688517 11.00000 0.05583 0.05327 =
0.04141 0.00055 0.00778 -0.01352
N3 3 0.899895 0.246914 0.494652 11.00000 0.06545 0.03910 =
0.04740 0.00291 0.00681 0.01132
N3A 3 0.603360 0.466542 0.682470 11.00000 0.06368 0.05072 =
0.04642 -0.00250 0.01274 -0.01629
N4 3 1.111988 0.301821 0.397196 11.00000 0.06464 0.03776 =
0.04798 0.00518 -0.00391 -0.00393
N4A 3 0.389142 0.523577 0.778421 11.00000 0.07517 0.04237 =
0.04273 -0.00059 -0.00679 0.00276
N5 3 1.222238 0.162884 0.409402 11.00000 0.08150 0.04395 =
0.05717 -0.00349 0.01147 0.01810
N5A 3 0.270499 0.383815 0.767384 11.00000 0.08567 0.04519 =
0.05722 0.00501 0.01207 -0.01325
H9 2 0.820025 0.317706 0.550801 11.00000 0.04041
H17A 2 0.193610 0.408054 0.653171 11.00000 0.05880
HKLF 4
REM CF solution in Pbc21
REM R1 = 0.0558 for 4373 Fo > 4sig(Fo) and 0.0929 for all 6783 data
REM 459 parameters refined using 1 restraints
END
WGHT 0.0686 0.0000
REM Highest difference peak 0.224, deepest hole -0.188, 1-sigma level 0.040
Q1 1 0.6132 0.5807 0.7792 11.00000 0.05 0.22
;
_shelx_res_checksum 49493
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, z'
'x, -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
C C1 0.5103(10) 0.36082(19) 0.52405(18) 0.0451(11) Uani d 1 . .
C C1A 0.9955(9) 0.57995(19) 0.65181(17) 0.0429(11) Uani d 1 . .
C C2 0.4897(10) 0.4028(2) 0.55471(18) 0.0495(12) Uani d 1 . .
H H2 0.5924 0.4087 0.5838 0.059 Uiso calc 1 . .
C C2A 1.0194(10) 0.6196(2) 0.61838(18) 0.0494(12) Uani d 1 . .
H H2A 0.9205 0.6235 0.5885 0.059 Uiso calc 1 . .
C C3 0.2850(9) 0.43608(18) 0.53464(17) 0.0440(11) Uani d 1 . .
C C3A 1.2233(10) 0.65398(18) 0.63737(18) 0.0460(12) Uani d 1 . .
C C4 0.1763(11) 0.4840(2) 0.5481(2) 0.0561(14) Uani d 1 . .
H H4 0.2374 0.5007 0.5771 0.067 Uiso calc 1 . .
C C4A 1.3292(11) 0.7015(2) 0.6214(2) 0.0620(15) Uani d 1 . .
H H4A 1.2672 0.7166 0.5917 0.074 Uiso calc 1 . .
C C5 -0.0221(11) 0.5061(2) 0.5181(2) 0.0602(14) Uani d 1 . .
H H5 -0.0905 0.5385 0.5263 0.072 Uiso calc 1 . .
C C5A 1.5251(12) 0.7253(2) 0.6503(2) 0.0708(17) Uani d 1 . .
H H5A 1.5932 0.7573 0.6406 0.085 Uiso calc 1 . .
C C6 -0.1222(11) 0.4809(2) 0.4757(2) 0.0543(14) Uani d 1 . .
H H6 -0.2599 0.4965 0.4566 0.065 Uiso calc 1 . .
C C6A 1.6247(13) 0.7015(3) 0.6946(2) 0.0691(18) Uani d 1 . .
H H6A 1.7633 0.7177 0.7130 0.083 Uiso calc 1 . .
C C7 -0.0228(10) 0.4334(2) 0.46122(18) 0.0516(13) Uani d 1 . .
H H7 -0.0905 0.4165 0.4328 0.062 Uiso calc 1 . .
C C7A 1.5234(11) 0.6558(2) 0.71100(19) 0.0535(13) Uani d 1 . .
H H7A 1.5884 0.6409 0.7406 0.064 Uiso calc 1 . .
C C8 0.1826(9) 0.41189(19) 0.49086(18) 0.0415(12) Uani d 1 . .
C C8A 1.3211(9) 0.63213(18) 0.68261(17) 0.0409(11) Uani d 1 . .
C C9 0.7005(11) 0.3183(2) 0.5251(2) 0.0489(12) Uani d 1 . .
C C9A 0.8070(10) 0.53721(19) 0.65111(18) 0.0465(12) Uani d 1 . .
H H9A 0.6958 0.5318 0.6230 0.056 Uiso calc 1 . .
C C10 1.0073(9) 0.23255(17) 0.45278(17) 0.0426(11) Uani d 1 . .
C C10A 0.4881(9) 0.45259(18) 0.72424(17) 0.0444(11) Uani d 1 . .
C C11 0.9581(9) 0.25950(18) 0.40385(18) 0.0413(11) Uani d 1 . .
C C11A 0.5331(9) 0.48062(19) 0.77260(17) 0.0434(12) Uani d 1 . .
C C12 0.7753(10) 0.2420(2) 0.3685(2) 0.0610(15) Uani d 1 . .
H H12 0.6751 0.2120 0.3740 0.073 Uiso calc 1 . .
C C12A 0.7167(10) 0.4636(2) 0.8087(2) 0.0616(14) Uani d 1 . .
H H12A 0.8193 0.4338 0.8036 0.074 Uiso calc 1 . .
C C13 0.7421(12) 0.2697(3) 0.3243(2) 0.0663(17) Uani d 1 . .
H H13 0.6122 0.2595 0.3005 0.080 Uiso calc 1 . .
C C13A 0.7450(12) 0.4919(3) 0.8529(2) 0.0686(17) Uani d 1 . .
H H13A 0.8690 0.4818 0.8778 0.082 Uiso calc 1 . .
C C14 0.9037(13) 0.3125(3) 0.3161(2) 0.0675(17) Uani d 1 . .
H H14 0.8924 0.3310 0.2861 0.081 Uiso calc 1 . .
C C14A 0.5887(14) 0.5346(3) 0.8590(2) 0.0678(16) Uani d 1 . .
H H14A 0.5999 0.5538 0.8886 0.081 Uiso calc 1 . .
C C15 1.0805(13) 0.3268(2) 0.3534(2) 0.0658(15) Uani d 1 . .
H H15 1.1874 0.3560 0.3481 0.079 Uiso calc 1 . .
C C15A 0.4149(13) 0.5490(2) 0.8213(2) 0.0668(15) Uani d 1 . .
H H15A 0.3082 0.5784 0.8259 0.080 Uiso calc 1 . .
C C16 1.1919(10) 0.18714(17) 0.4538(2) 0.0462(11) Uani d 1 . .
C C16A 0.3026(10) 0.40739(18) 0.72329(19) 0.0471(12) Uani d 1 . .
C C17 1.3224(11) 0.1720(2) 0.4978(2) 0.0557(14) Uani d 1 . .
H H17 1.2968 0.1900 0.5278 0.067 Uiso calc 1 . .
C C17A 0.1734(13) 0.3910(2) 0.6802(2) 0.0611(15) Uani d 1 . .
C C18 1.4930(12) 0.1290(2) 0.4958(3) 0.0679(16) Uani d 1 . .
H H18 1.5848 0.1177 0.5246 0.081 Uiso calc 1 . .
C C18A 0.0027(12) 0.3484(2) 0.6817(3) 0.0721(17) Uani d 1 . .
H H18A -0.0881 0.3371 0.6528 0.087 Uiso calc 1 . .
C C19 1.5240(12) 0.1036(2) 0.4508(3) 0.0683(16) Uani d 1 . .
H H19 1.6381 0.0749 0.4486 0.082 Uiso calc 1 . .
C C19A -0.0289(12) 0.3233(2) 0.7267(3) 0.0722(17) Uani d 1 . .
H H19A -0.1404 0.2943 0.7292 0.087 Uiso calc 1 . .
C C20 1.3857(13) 0.1208(2) 0.4095(3) 0.0715(17) Uani d 1 . .
H H20 1.4049 0.1025 0.3796 0.086 Uiso calc 1 . .
C C20A 0.1083(13) 0.3422(2) 0.7680(3) 0.0733(17) Uani d 1 . .
H H20A 0.0870 0.3249 0.7985 0.088 Uiso calc 1 . .
N N1 0.3240(7) 0.36618(15) 0.48493(15) 0.0448(9) Uani d 1 . .
H H1 0.3000 0.3445 0.4608 0.054 Uiso calc 1 . .
N N1A 1.1799(8) 0.58679(16) 0.69029(15) 0.0454(10) Uani d 1 . .
H H1A 1.2038 0.5661 0.7153 0.055 Uiso calc 1 . .
N N2 0.7073(8) 0.28769(17) 0.48846(16) 0.0502(11) Uani d 1 . .
N N2A 0.7909(8) 0.50676(16) 0.68852(15) 0.0502(10) Uani d 1 . .
N N3 0.8999(9) 0.24691(16) 0.49465(15) 0.0507(10) Uani d 1 . .
N N3A 0.6034(9) 0.46654(16) 0.68247(16) 0.0536(11) Uani d 1 . .
N N4 1.1120(9) 0.30182(15) 0.39720(15) 0.0501(10) Uani d 1 . .
N N4A 0.3891(10) 0.52358(17) 0.77842(16) 0.0534(11) Uani d 1 . .
N N5 1.2222(9) 0.16288(16) 0.40940(18) 0.0609(12) Uani d 1 . .
N N5A 0.2705(9) 0.38381(17) 0.76738(18) 0.0627(12) Uani d 1 . .
H H9 0.820(8) 0.3177(17) 0.5508(17) 0.040(12) Uiso d 1 . .
H H17A 0.194(10) 0.408(2) 0.653(2) 0.059(16) Uiso 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
C1 0.053(3) 0.048(3) 0.034(2) 0.002(2) 0.007(2) 0.000(2)
C1A 0.046(3) 0.046(3) 0.036(2) 0.001(2) -0.001(2) 0.002(2)
C2 0.054(3) 0.059(3) 0.036(2) 0.003(3) 0.003(2) -0.011(2)
C2A 0.060(3) 0.052(3) 0.036(3) -0.004(3) -0.004(2) 0.005(2)
C3 0.049(3) 0.044(3) 0.039(3) -0.003(2) 0.012(2) -0.007(2)
C3A 0.056(3) 0.038(3) 0.044(3) 0.003(2) 0.008(2) 0.001(2)
C4 0.058(3) 0.050(3) 0.060(3) -0.001(3) 0.010(3) -0.015(3)
C4A 0.076(4) 0.050(3) 0.060(3) -0.004(3) 0.008(3) 0.014(3)
C5 0.061(3) 0.051(3) 0.069(3) 0.011(3) 0.015(3) -0.001(3)
C5A 0.084(4) 0.048(3) 0.081(4) -0.017(3) 0.015(4) -0.001(3)
C6 0.058(3) 0.053(3) 0.052(3) 0.011(3) 0.006(3) 0.011(3)
C6A 0.075(4) 0.067(4) 0.064(4) -0.019(3) 0.003(3) -0.010(3)
C7 0.055(3) 0.060(3) 0.039(3) -0.003(3) 0.007(2) 0.000(3)
C7A 0.059(3) 0.057(3) 0.045(3) -0.003(3) 0.000(2) -0.007(3)
C8 0.046(3) 0.041(3) 0.037(3) -0.003(2) 0.013(2) -0.003(2)
C8A 0.043(3) 0.042(3) 0.038(2) 0.001(2) 0.005(2) -0.005(2)
C9 0.059(3) 0.049(3) 0.038(3) 0.006(3) 0.007(3) 0.006(3)
C9A 0.057(3) 0.049(3) 0.033(3) -0.009(2) 0.005(2) -0.002(2)
C10 0.056(3) 0.034(3) 0.038(2) 0.000(2) 0.009(2) -0.002(2)
C10A 0.056(3) 0.035(3) 0.043(3) -0.004(2) 0.009(2) -0.001(2)
C11 0.052(3) 0.034(3) 0.038(3) 0.013(2) 0.004(2) -0.005(2)
C11A 0.053(3) 0.039(3) 0.038(3) -0.007(2) 0.008(2) 0.007(2)
C12 0.061(3) 0.056(4) 0.065(4) -0.012(3) 0.004(3) -0.015(3)
C12A 0.063(3) 0.060(4) 0.062(4) 0.005(3) -0.002(3) 0.007(3)
C13 0.069(4) 0.086(5) 0.044(3) 0.015(3) -0.012(3) -0.013(3)
C13A 0.072(4) 0.087(5) 0.047(3) -0.012(4) -0.015(3) 0.010(3)
C14 0.085(4) 0.076(4) 0.042(3) 0.029(4) -0.001(3) 0.004(3)
C14A 0.090(4) 0.063(4) 0.050(3) -0.019(4) -0.003(3) -0.007(3)
C15 0.094(4) 0.045(3) 0.059(4) -0.002(3) -0.004(3) 0.013(3)
C15A 0.093(4) 0.058(4) 0.050(3) 0.005(3) -0.001(3) -0.009(3)
C16 0.056(3) 0.033(3) 0.050(3) 0.002(2) 0.011(3) 0.004(2)
C16A 0.055(3) 0.036(3) 0.050(3) 0.001(2) 0.015(2) -0.005(2)
C17 0.066(3) 0.042(3) 0.059(3) 0.003(3) 0.000(3) 0.006(3)
C17A 0.078(4) 0.053(4) 0.052(4) -0.012(3) 0.004(3) 0.000(3)
C18 0.077(4) 0.049(4) 0.078(4) 0.009(3) -0.001(3) 0.010(3)
C18A 0.079(4) 0.065(4) 0.073(4) -0.022(3) 0.003(3) -0.011(4)
C19 0.074(4) 0.041(3) 0.090(4) 0.016(3) 0.013(4) 0.008(3)
C19A 0.079(4) 0.046(3) 0.092(5) -0.020(3) 0.006(4) -0.003(4)
C20 0.090(4) 0.053(4) 0.071(4) 0.017(3) 0.011(4) -0.007(3)
C20A 0.105(5) 0.046(3) 0.068(4) -0.021(3) 0.021(4) 0.006(3)
N1 0.054(2) 0.043(2) 0.038(2) 0.0003(19) 0.003(2) -0.0100(18)
N1A 0.052(2) 0.050(2) 0.034(2) -0.003(2) 0.0019(19) 0.0041(19)
N2 0.064(3) 0.047(3) 0.039(2) 0.007(2) 0.010(2) -0.005(2)
N2A 0.056(2) 0.053(3) 0.041(2) -0.014(2) 0.0078(19) 0.001(2)
N3 0.065(3) 0.039(2) 0.047(2) 0.011(2) 0.007(2) 0.003(2)
N3A 0.064(3) 0.051(3) 0.046(2) -0.016(2) 0.013(2) -0.002(2)
N4 0.065(3) 0.038(2) 0.048(2) -0.004(2) -0.004(2) 0.005(2)
N4A 0.075(3) 0.042(3) 0.043(3) 0.003(2) -0.007(2) -0.001(2)
N5 0.082(3) 0.044(3) 0.057(3) 0.018(2) 0.011(2) -0.003(2)
N5A 0.086(3) 0.045(3) 0.057(3) -0.013(2) 0.012(3) 0.005(2)
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'
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
C2 C1 N1 . . 108.6(4) ?
C2 C1 C9 . . 130.5(5) ?
N1 C1 C9 . . 120.7(4) ?
C2A C1A N1A . . 109.4(4) ?
C2A C1A C9A . . 128.9(4) ?
N1A C1A C9A . . 121.7(4) ?
C1 C2 C3 . . 108.3(4) ?
C1 C2 H2 . . 125.8 ?
C3 C2 H2 . . 125.8 ?
C1A C2A C3A . . 107.6(4) ?
C1A C2A H2A . . 126.2 ?
C3A C2A H2A . . 126.2 ?
C4 C3 C8 . . 118.3(5) ?
C4 C3 C2 . . 135.2(5) ?
C8 C3 C2 . . 106.5(4) ?
C4A C3A C8A . . 119.2(5) ?
C4A C3A C2A . . 134.4(5) ?
C8A C3A C2A . . 106.4(4) ?
C5 C4 C3 . . 119.2(5) ?
C5 C4 H4 . . 120.4 ?
C3 C4 H4 . . 120.4 ?
C5A C4A C3A . . 118.9(5) ?
C5A C4A H4A . . 120.6 ?
C3A C4A H4A . . 120.6 ?
C4 C5 C6 . . 121.2(5) ?
C4 C5 H5 . . 119.4 ?
C6 C5 H5 . . 119.4 ?
C4A C5A C6A . . 120.4(5) ?
C4A C5A H5A . . 119.8 ?
C6A C5A H5A . . 119.8 ?
C7 C6 C5 . . 121.6(5) ?
C7 C6 H6 . . 119.2 ?
C5 C6 H6 . . 119.2 ?
C7A C6A C5A . . 121.7(6) ?
C7A C6A H6A . . 119.2 ?
C5A C6A H6A . . 119.2 ?
C6 C7 C8 . . 117.0(5) ?
C6 C7 H7 . . 121.5 ?
C8 C7 H7 . . 121.5 ?
C6A C7A C8A . . 118.2(5) ?
C6A C7A H7A . . 120.9 ?
C8A C7A H7A . . 120.9 ?
N1 C8 C7 . . 129.7(5) ?
N1 C8 C3 . . 107.6(4) ?
C7 C8 C3 . . 122.7(5) ?
N1A C8A C7A . . 130.8(5) ?
N1A C8A C3A . . 107.6(4) ?
C7A C8A C3A . . 121.5(5) ?
N2 C9 C1 . . 119.2(5) ?
N2 C9 H9 . . 124(3) ?
C1 C9 H9 . . 116(3) ?
N2A C9A C1A . . 120.6(4) ?
N2A C9A H9A . . 119.7 ?
C1A C9A H9A . . 119.7 ?
N3 C10 C16 . . 117.5(4) ?
N3 C10 C11 . . 123.4(4) ?
C16 C10 C11 . . 119.1(4) ?
N3A C10A C16A . . 118.1(4) ?
N3A C10A C11A . . 122.5(4) ?
C16A C10A C11A . . 119.4(4) ?
N4 C11 C12 . . 122.9(5) ?
N4 C11 C10 . . 114.2(4) ?
C12 C11 C10 . . 122.9(5) ?
N4A C11A C12A . . 121.9(5) ?
N4A C11A C10A . . 115.7(4) ?
C12A C11A C10A . . 122.3(5) ?
C11 C12 C13 . . 118.9(5) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C11A C12A C13A . . 118.6(5) ?
C11A C12A H12A . . 120.7 ?
C13A C12A H12A . . 120.7 ?
C14 C13 C12 . . 119.2(5) ?
C14 C13 H13 . . 120.4 ?
C12 C13 H13 . . 120.4 ?
C14A C13A C12A . . 118.7(5) ?
C14A C13A H13A . . 120.7 ?
C12A C13A H13A . . 120.7 ?
C15 C14 C13 . . 117.5(5) ?
C15 C14 H14 . . 121.2 ?
C13 C14 H14 . . 121.2 ?
C13A C14A C15A . . 118.9(6) ?
C13A C14A H14A . . 120.5 ?
C15A C14A H14A . . 120.5 ?
N4 C15 C14 . . 124.8(6) ?
N4 C15 H15 . . 117.6 ?
C14 C15 H15 . . 117.6 ?
N4A C15A C14A . . 123.6(6) ?
N4A C15A H15A . . 118.2 ?
C14A C15A H15A . . 118.2 ?
N5 C16 C17 . . 123.8(4) ?
N5 C16 C10 . . 115.1(4) ?
C17 C16 C10 . . 121.2(5) ?
N5A C16A C17A . . 122.5(5) ?
N5A C16A C10A . . 115.0(5) ?
C17A C16A C10A . . 122.5(5) ?
C16 C17 C18 . . 117.9(5) ?
C16 C17 H17 . . 121.1 ?
C18 C17 H17 . . 121.1 ?
C16A C17A C18A . . 119.9(6) ?
C16A C17A H17A . . 119(4) ?
C18A C17A H17A . . 121(4) ?
C19 C18 C17 . . 119.0(6) ?
C19 C18 H18 . . 120.5 ?
C17 C18 H18 . . 120.5 ?
C19A C18A C17A . . 118.2(6) ?
C19A C18A H18A . . 120.9 ?
C17A C18A H18A . . 120.9 ?
C20 C19 C18 . . 119.2(5) ?
C20 C19 H19 . . 120.4 ?
C18 C19 H19 . . 120.4 ?
C18A C19A C20A . . 118.2(5) ?
C18A C19A H19A . . 120.9 ?
C20A C19A H19A . . 120.9 ?
N5 C20 C19 . . 123.9(6) ?
N5 C20 H20 . . 118.0 ?
C19 C20 H20 . . 118.0 ?
N5A C20A C19A . . 124.3(6) ?
N5A C20A H20A . . 117.8 ?
C19A C20A H20A . . 117.8 ?
C8 N1 C1 . . 109.0(4) ?
C8 N1 H1 . . 125.5 ?
C1 N1 H1 . . 125.5 ?
C1A N1A C8A . . 109.0(4) ?
C1A N1A H1A . . 125.5 ?
C8A N1A H1A . . 125.5 ?
C9 N2 N3 . . 113.6(4) ?
C9A N2A N3A . . 114.6(4) ?
C10 N3 N2 . . 112.6(4) ?
C10A N3A N2A . . 113.2(4) ?
C15 N4 C11 . . 116.6(5) ?
C15A N4A C11A . . 118.1(5) ?
C16 N5 C20 . . 116.2(5) ?
C16A N5A C20A . . 116.9(5) ?
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
C1 C2 . 1.364(6) ?
C1 N1 . 1.382(6) ?
C1 C9 . 1.437(7) ?
C1A C2A . 1.363(7) ?
C1A N1A . 1.368(6) ?
C1A C9A . 1.437(7) ?
C2 C3 . 1.419(7) ?
C2 H2 . 0.9300 ?
C2A C3A . 1.424(7) ?
C2A H2A . 0.9300 ?
C3 C4 . 1.397(7) ?
C3 C8 . 1.410(7) ?
C3A C4A . 1.401(7) ?
C3A C8A . 1.409(6) ?
C4 C5 . 1.374(8) ?
C4 H4 . 0.9300 ?
C4A C5A . 1.366(8) ?
C4A H4A . 0.9300 ?
C5 C6 . 1.387(8) ?
C5 H5 . 0.9300 ?
C5A C6A . 1.413(8) ?
C5A H5A . 0.9300 ?
C6 C7 . 1.379(7) ?
C6 H6 . 0.9300 ?
C6A C7A . 1.355(8) ?
C6A H6A . 0.9300 ?
C7 C8 . 1.385(7) ?
C7 H7 . 0.9300 ?
C7A C8A . 1.381(7) ?
C7A H7A . 0.9300 ?
C8 N1 . 1.380(6) ?
C8A N1A . 1.377(6) ?
C9 N2 . 1.256(6) ?
C9 H9 . 0.89(4) ?
C9A N2A . 1.271(6) ?
C9A H9A . 0.9300 ?
C10 N3 . 1.281(6) ?
C10 C16 . 1.480(6) ?
C10 C11 . 1.493(6) ?
C10A N3A . 1.292(6) ?
C10A C16A . 1.478(6) ?
C10A C11A . 1.490(7) ?
C11 N4 . 1.340(6) ?
C11 C12 . 1.367(7) ?
C11A N4A . 1.325(6) ?
C11A C12A . 1.379(7) ?
C12 C13 . 1.383(8) ?
C12 H12 . 0.9300 ?
C12A C13A . 1.391(8) ?
C12A H12A . 0.9300 ?
C13 C14 . 1.377(8) ?
C13 H13 . 0.9300 ?
C13A C14A . 1.351(8) ?
C13A H13A . 0.9300 ?
C14 C15 . 1.360(8) ?
C14 H14 . 0.9300 ?
C14A C15A . 1.360(8) ?
C14A H14A . 0.9300 ?
C15 N4 . 1.338(7) ?
C15 H15 . 0.9300 ?
C15A N4A . 1.320(7) ?
C15A H15A . 0.9300 ?
C16 N5 . 1.343(7) ?
C16 C17 . 1.385(7) ?
C16A N5A . 1.329(6) ?
C16A C17A . 1.370(7) ?
C17 C18 . 1.389(7) ?
C17 H17 . 0.9300 ?
C17A C18A . 1.382(8) ?
C17A H17A . 0.85(5) ?
C18 C19 . 1.372(8) ?
C18 H18 . 0.9300 ?
C18A C19A . 1.367(9) ?
C18A H18A . 0.9300 ?
C19 C20 . 1.359(9) ?
C19 H19 . 0.9300 ?
C19A C20A . 1.372(9) ?
C19A H19A . 0.9300 ?
C20 N5 . 1.349(7) ?
C20 H20 . 0.9300 ?
C20A N5A . 1.336(7) ?
C20A H20A . 0.9300 ?
N1 H1 . 0.8600 ?
N1A H1A . 0.8600 ?
N2 N3 . 1.421(6) ?
N2A N3A . 1.393(5) ?
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
N1 C1 C2 C3 . . . . -0.1(6) ?
C9 C1 C2 C3 . . . . 174.1(5) ?
N1A C1A C2A C3A . . . . -1.8(6) ?
C9A C1A C2A C3A . . . . 176.0(5) ?
C1 C2 C3 C4 . . . . -178.8(5) ?
C1 C2 C3 C8 . . . . 0.5(6) ?
C1A C2A C3A C4A . . . . -177.1(5) ?
C1A C2A C3A C8A . . . . 1.3(6) ?
C8 C3 C4 C5 . . . . -1.0(7) ?
C2 C3 C4 C5 . . . . 178.2(6) ?
C8A C3A C4A C5A . . . . 0.1(8) ?
C2A C3A C4A C5A . . . . 178.3(6) ?
C3 C4 C5 C6 . . . . 2.2(8) ?
C3A C4A C5A C6A . . . . 1.9(8) ?
C4 C5 C6 C7 . . . . -1.6(8) ?
C4A C5A C6A C7A . . . . -2.6(9) ?
C5 C6 C7 C8 . . . . -0.2(7) ?
C5A C6A C7A C8A . . . . 1.1(8) ?
C6 C7 C8 N1 . . . . -178.1(5) ?
C6 C7 C8 C3 . . . . 1.4(7) ?
C4 C3 C8 N1 . . . . 178.8(4) ?
C2 C3 C8 N1 . . . . -0.6(5) ?
C4 C3 C8 C7 . . . . -0.8(7) ?
C2 C3 C8 C7 . . . . 179.8(4) ?
C6A C7A C8A N1A . . . . -178.9(5) ?
C6A C7A C8A C3A . . . . 0.9(7) ?
C4A C3A C8A N1A . . . . 178.3(4) ?
C2A C3A C8A N1A . . . . -0.3(5) ?
C4A C3A C8A C7A . . . . -1.5(7) ?
C2A C3A C8A C7A . . . . 179.8(4) ?
C2 C1 C9 N2 . . . . -169.4(5) ?
N1 C1 C9 N2 . . . . 4.3(7) ?
C2A C1A C9A N2A . . . . -171.7(5) ?
N1A C1A C9A N2A . . . . 5.9(7) ?
N3 C10 C11 N4 . . . . 80.6(6) ?
C16 C10 C11 N4 . . . . -98.7(5) ?
N3 C10 C11 C12 . . . . -100.5(6) ?
C16 C10 C11 C12 . . . . 80.2(6) ?
N3A C10A C11A N4A . . . . 79.2(6) ?
C16A C10A C11A N4A . . . . -100.0(5) ?
N3A C10A C11A C12A . . . . -99.6(6) ?
C16A C10A C11A C12A . . . . 81.1(6) ?
N4 C11 C12 C13 . . . . -1.6(7) ?
C10 C11 C12 C13 . . . . 179.6(5) ?
N4A C11A C12A C13A . . . . 1.6(8) ?
C10A C11A C12A C13A . . . . -179.7(5) ?
C11 C12 C13 C14 . . . . 3.3(8) ?
C11A C12A C13A C14A . . . . 1.0(8) ?
C12 C13 C14 C15 . . . . -3.0(8) ?
C12A C13A C14A C15A . . . . -1.7(9) ?
C13 C14 C15 N4 . . . . 1.1(9) ?
C13A C14A C15A N4A . . . . -0.1(10) ?
N3 C10 C16 N5 . . . . 157.9(5) ?
C11 C10 C16 N5 . . . . -22.8(6) ?
N3 C10 C16 C17 . . . . -22.6(7) ?
C11 C10 C16 C17 . . . . 156.7(5) ?
N3A C10A C16A N5A . . . . 156.8(5) ?
C11A C10A C16A N5A . . . . -23.9(6) ?
N3A C10A C16A C17A . . . . -23.2(7) ?
C11A C10A C16A C17A . . . . 156.1(5) ?
N5 C16 C17 C18 . . . . -0.4(8) ?
C10 C16 C17 C18 . . . . -179.9(4) ?
N5A C16A C17A C18A . . . . -0.1(9) ?
C10A C16A C17A C18A . . . . 179.8(5) ?
C16 C17 C18 C19 . . . . -0.2(8) ?
C16A C17A C18A C19A . . . . -0.8(9) ?
C17 C18 C19 C20 . . . . -0.5(9) ?
C17A C18A C19A C20A . . . . 0.6(9) ?
C18 C19 C20 N5 . . . . 1.8(10) ?
C18A C19A C20A N5A . . . . 0.4(10) ?
C7 C8 N1 C1 . . . . -179.9(5) ?
C3 C8 N1 C1 . . . . 0.6(5) ?
C2 C1 N1 C8 . . . . -0.3(5) ?
C9 C1 N1 C8 . . . . -175.2(4) ?
C2A C1A N1A C8A . . . . 1.6(5) ?
C9A C1A N1A C8A . . . . -176.4(4) ?
C7A C8A N1A C1A . . . . 179.1(5) ?
C3A C8A N1A C1A . . . . -0.7(5) ?
C1 C9 N2 N3 . . . . -178.8(4) ?
C1A C9A N2A N3A . . . . -179.0(4) ?
C16 C10 N3 N2 . . . . -174.5(4) ?
C11 C10 N3 N2 . . . . 6.2(7) ?
C9 N2 N3 C10 . . . . -147.2(5) ?
C16A C10A N3A N2A . . . . -175.0(4) ?
C11A C10A N3A N2A . . . . 5.7(7) ?
C9A N2A N3A C10A . . . . -147.6(5) ?
C14 C15 N4 C11 . . . . 0.6(8) ?
C12 C11 N4 C15 . . . . -0.4(7) ?
C10 C11 N4 C15 . . . . 178.5(4) ?
C14A C15A N4A C11A . . . . 2.6(9) ?
C12A C11A N4A C15A . . . . -3.3(8) ?
C10A C11A N4A C15A . . . . 177.9(5) ?
C17 C16 N5 C20 . . . . 1.6(8) ?
C10 C16 N5 C20 . . . . -178.9(4) ?
C19 C20 N5 C16 . . . . -2.3(9) ?
C17A C16A N5A C20A . . . . 1.2(8) ?
C10A C16A N5A C20A . . . . -178.8(4) ?
C19A C20A N5A C16A . . . . -1.3(9) ?
_cod_database_fobs_code 2312666