#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:21:04 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305413 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/42/7064254.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_7064254
loop_
_publ_author_name
'Singh, Gurjaspreet'
Jyoti,
'Singh, Amanpreet'
'Sharma, Devina'
'Gill, Baljinder Singh'
'Singh, Jandeep'
'George, Nancy'
'Baliyan, Deepanjali'
'Kaur, Amarjit'
_publ_section_title
;
 Fluorescence quenching of V(iii) ions by a 4-benzylaniline-derived Schiff
 base-functionalized organosilane: unveiling antiproliferative potential
 through in vitro analysis and molecular docking
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4596
_journal_page_last               4607
_journal_paper_doi               10.1039/D5NJ04884B
_journal_volume                  50
_journal_year                    2026
_chemical_formula_moiety         'C23 H19 N O'
_chemical_formula_sum            'C23 H19 N O'
_chemical_formula_weight         325.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-02-07 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                97.307(3)
_cell_angle_beta                 93.530(3)
_cell_angle_gamma                104.433(4)
_cell_formula_units_Z            6
_cell_length_a                   9.7129(4)
_cell_length_b                   13.6339(6)
_cell_length_c                   21.3130(8)
_cell_measurement_reflns_used    8633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.2400
_cell_measurement_theta_min      3.2970
_cell_volume                     2698.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -39.00   0.50   15.56    --   -9.32 138.00  -1.00   50
  2  ω    -59.00 -34.00   0.50   15.56    --   -9.32 132.00-177.00   50
  3  ω     11.00  36.00   0.50   15.56    --    9.60-132.00 112.00   50
  4  ω     14.00  40.00   0.50   15.56    --    9.60-138.00 -63.00   52
  5  ω    -34.00  11.00   0.50   15.56    --   -9.32 -77.00  60.00   90
  6  ω     -9.00  61.00   0.50   15.56    --   -9.32  19.00 -90.00  140
  7  ω    -55.00 -22.00   0.50   15.56    --   -9.32 125.00 120.00   66
  8  ω    -46.00 -21.00   0.50   15.56    --   -9.32 125.00  90.00   50
  9  ω    -21.00  16.00   0.50   15.56    --   -9.32 -77.00 -60.00   74
 10  ω      6.00  42.00   0.50   15.56    --   -9.32  19.00   0.00   72
 11  ω    -21.00  17.00   0.50   15.56    --    9.60 -38.00  60.00   76
 12  ω    -53.00   5.00   0.50   15.56    --    9.60 -19.00  90.00  116
 13  ω    -54.00 -24.00   0.50   15.56    --    9.60 -38.00  60.00   60
 14  ω    -10.00  28.00   0.50   15.56    --    9.60 -57.00  30.00   76
 15  ω    -49.00 -17.00   0.50   15.56    --    9.60 -57.00  30.00   64
 16  ω    -33.00  -8.00   0.50   15.56    --    9.60 120.00 117.16   50
 17  ω    -29.00  34.00   0.50   15.56    --    9.60 -77.00 -60.00  126
 18  ω    -30.00  -4.00   0.50   15.56    --    9.60 122.00-166.64   52
 19  ω    -43.00   4.00   0.50   15.56    --    9.60 -38.00 150.00   94
 20  ω    -14.00  20.00   0.50   15.56    --    9.60 -99.00-120.00   68
 21  ω     14.00  73.00   0.50   15.56    --    9.60  57.00  30.00  118
 22  ω    -39.00 -14.00   0.50   15.56    --    9.60 -77.00-150.00   50
 23  ω    -13.00  27.00   0.50   15.56    --    9.60  77.00 -60.00   80
 24  ω     -8.00  17.00   0.50   15.56    --    9.60 -99.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0248035000
_diffrn_orient_matrix_UB_12      0.0157997000
_diffrn_orient_matrix_UB_13      -0.0286539000
_diffrn_orient_matrix_UB_21      0.0557509000
_diffrn_orient_matrix_UB_22      0.0394163000
_diffrn_orient_matrix_UB_23      0.0177477000
_diffrn_orient_matrix_UB_31      0.0449102000
_diffrn_orient_matrix_UB_32      -0.0338632000
_diffrn_orient_matrix_UB_33      -0.0006840000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44060
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.162
_diffrn_reflns_theta_min         3.275
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    1.201
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         11245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.2036
_refine_ls_R_factor_gt           0.0593
_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/[σ²(Fo²)+(0.0686P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4044
_reflns_number_total             11245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj04884b2.cif
_cod_data_source_block           vik-jnsb20_auto
_cod_depositor_comments          'Adding full bibliography for 7064254.cif.'
_cod_database_code               7064254
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C H N 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.
;
_diffrn_oxdiff_digest_frames
;
01964cb2d6958993a7674e63acf776b77a000258c9c
;
_diffrn_oxdiff_digest_hkl
;
015195904d6761ea54ed78de732ac2c773a521
;
_reflns_odcompleteness_completeness 99.12
_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
2.a Secondary CH2 refined with riding coordinates:
 C49(H49A,H49B), C26(H26A,H26B), C17(H17A,H17B), C3(H3A,H3B), C63(H63A,H63B),
 C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C10(H10), C16(H16), C55(H55), C58(H58), C51(H51), C54(H54),
 C28(H28), C39(H39), C62(H62), C29(H29), C52(H52), C32(H32), C59(H59), C12(H12),
  C33(H33), C31(H31), C8(H8), C13(H13), C36(H36), C9(H9), C35(H35), C15(H15),
 C6(H6), C19(H19), C38(H38), C61(H61), C5(H5), C65(H65), C41(H41), C21(H21),
 C20(H20), C23(H23), C43(H43), C70(H70), C68(H68), C69(H69), C67(H67), C22(H22),
  C46(H46), C44(H44), C45(H45)
2.c :
 C47(H47), C24(H24), C1(H1)
;
_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 1.635
_oxdiff_exptl_absorpt_empirical_full_min 0.743
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.8069(2) 0.53774(14) 0.37278(9) 0.0693(5) Uani 1 1 d . . . . .
O3 O 1.0506(2) 0.92670(14) 0.30126(10) 0.0717(6) Uani 1 1 d . . . . .
O1 O 0.4058(2) 0.16969(15) 0.18585(11) 0.0807(6) Uani 1 1 d . . . . .
N1 N 1.1031(2) 0.83306(16) 0.58471(12) 0.0626(6) Uani 1 1 d . . . . .
N3 N 0.4115(2) 0.14692(17) 0.48403(13) 0.0658(7) Uani 1 1 d . . . . .
N2 N 0.7373(3) 0.5381(2) 0.66962(14) 0.0755(7) Uani 1 1 d . . . . .
C57 C 1.1325(3) 0.8031(2) 0.64393(15) 0.0584(7) Uani 1 1 d . . . . .
C27 C 0.7845(3) 0.5265(2) 0.43480(15) 0.0575(7) Uani 1 1 d . . . . .
C50 C 1.0901(3) 0.8983(2) 0.35745(15) 0.0578(7) Uani 1 1 d . . . . .
C56 C 1.1771(3) 0.8180(2) 0.53895(16) 0.0655(8) Uani 1 1 d . . . . .
H56 H 1.252782 0.788897 0.545630 0.079 Uiso 1 1 calc R . . . .
C7 C 0.3473(3) 0.1709(2) 0.37709(15) 0.0596(8) Uani 1 1 d . . . . .
C53 C 1.1471(3) 0.8447(2) 0.47646(14) 0.0554(7) Uani 1 1 d . . . . .
C30 C 0.7127(3) 0.4957(2) 0.55589(16) 0.0661(8) Uani 1 1 d . . . . .
C4 C 0.3798(3) 0.1715(2) 0.24835(16) 0.0636(8) Uani 1 1 d . . . . .
C10 C 0.3280(3) 0.1717(2) 0.44420(16) 0.0649(8) Uani 1 1 d . . . . .
H10 H 0.249616 0.191683 0.458987 0.078 Uiso 1 1 calc R . . . .
C16 C 0.4057(3) 0.0798(2) 0.58294(16) 0.0662(8) Uani 1 1 d . . . . .
H16 H 0.433444 0.024170 0.562771 0.079 Uiso 1 1 calc R . . . .
C18 C 0.4529(3) 0.1757(3) 0.79223(14) 0.0646(8) Uani 1 1 d . . . . .
C55 C 1.0085(3) 0.9167(2) 0.40634(15) 0.0643(8) Uani 1 1 d . . . . .
H55 H 0.934492 0.947434 0.399766 0.077 Uiso 1 1 calc R . . . .
C58 C 1.1146(3) 0.8638(2) 0.69836(15) 0.0635(8) Uani 1 1 d . . . . .
H58 H 1.087807 0.923996 0.695037 0.076 Uiso 1 1 calc R . . . .
C51 C 1.2007(3) 0.8544(2) 0.36747(15) 0.0689(8) Uani 1 1 d . . . . .
H51 H 1.256372 0.842280 0.334822 0.083 Uiso 1 1 calc R . . . .
C14 C 0.3487(3) 0.1688(2) 0.67899(15) 0.0637(8) Uani 1 1 d . . . . .
C54 C 1.0369(3) 0.8895(2) 0.46443(14) 0.0611(8) Uani 1 1 d . . . . .
H54 H 0.980470 0.901420 0.496785 0.073 Uiso 1 1 calc R . . . .
C28 C 0.8709(3) 0.5853(2) 0.48740(16) 0.0670(8) Uani 1 1 d . . . . .
H28 H 0.953214 0.634714 0.482361 0.080 Uiso 1 1 calc R . . . .
C60 C 1.1729(3) 0.7460(2) 0.76509(15) 0.0673(8) Uani 1 1 d . . . . .
C39 C 0.5371(3) 0.5181(2) 0.73669(14) 0.0720(9) Uani 1 1 d . . . . .
H39 H 0.473275 0.516849 0.702039 0.086 Uiso 1 1 calc R . . . .
C64 C 1.1762(4) 0.7819(3) 0.88513(15) 0.0678(8) Uani 1 1 d . . . . .
C62 C 1.1667(3) 0.7121(2) 0.65099(15) 0.0718(9) Uani 1 1 d . . . . .
H62 H 1.176659 0.668685 0.615168 0.086 Uiso 1 1 calc R . . . .
C11 C 0.3850(3) 0.1552(2) 0.54885(15) 0.0586(7) Uani 1 1 d . . . . .
C29 C 0.8330(3) 0.5693(2) 0.54706(15) 0.0689(8) Uani 1 1 d . . . . .
H29 H 0.890117 0.609229 0.582407 0.083 Uiso 1 1 calc R . . . .
C48 C 1.0556(4) 0.9377(2) 0.19377(17) 0.0727(9) Uani 1 1 d . . . . .
C52 C 1.2285(3) 0.8284(2) 0.42662(16) 0.0687(8) Uani 1 1 d . . . . .
H52 H 1.303918 0.799126 0.433341 0.082 Uiso 1 1 calc R . . . .
C32 C 0.6653(3) 0.4523(2) 0.44236(15) 0.0699(8) Uani 1 1 d . . . . .
H32 H 0.608141 0.412486 0.407012 0.084 Uiso 1 1 calc R . . . .
C59 C 1.1361(3) 0.8362(2) 0.75738(15) 0.0679(8) Uani 1 1 d . . . . .
H59 H 1.125723 0.879358 0.793246 0.081 Uiso 1 1 calc R . . . .
C12 C 0.3500(3) 0.2384(2) 0.58087(16) 0.0666(8) Uani 1 1 d . . . . .
H12 H 0.337560 0.290909 0.559000 0.080 Uiso 1 1 calc R . . . .
C34 C 0.6802(4) 0.5270(2) 0.72868(15) 0.0661(8) Uani 1 1 d . . . . .
C33 C 0.6689(3) 0.4839(2) 0.61972(17) 0.0750(9) Uani 1 1 d . . . . .
H33 H 0.586449 0.433754 0.623562 0.090 Uiso 1 1 calc R . . . .
C31 C 0.6305(3) 0.4371(2) 0.50256(17) 0.0777(9) Uani 1 1 d . . . . .
H31 H 0.549865 0.386096 0.507485 0.093 Uiso 1 1 calc R . . . .
C8 C 0.4577(3) 0.1392(2) 0.34987(16) 0.0741(9) Uani 1 1 d . . . . .
H8 H 0.522192 0.117148 0.375097 0.089 Uiso 1 1 calc R . . . .
C13 C 0.3330(3) 0.2452(2) 0.64478(17) 0.0689(8) Uani 1 1 d . . . . .
H13 H 0.310317 0.302659 0.665344 0.083 Uiso 1 1 calc R . . . .
C49 C 1.1252(3) 0.9081(2) 0.24775(14) 0.0743(9) Uani 1 1 d . . . . .
H49A H 1.123185 0.836098 0.239361 0.089 Uiso 1 1 calc R . . . .
H49B H 1.224047 0.947737 0.255638 0.089 Uiso 1 1 calc R . . . .
C36 C 0.7228(4) 0.5236(2) 0.83950(16) 0.0747(9) Uani 1 1 d . . . . .
H36 H 0.786838 0.525283 0.874172 0.090 Uiso 1 1 calc R . . . .
C9 C 0.4737(3) 0.1396(2) 0.28678(17) 0.0774(9) Uani 1 1 d . . . . .
H9 H 0.548778 0.118034 0.269602 0.093 Uiso 1 1 calc R . . . .
C25 C 0.9328(3) 0.6076(2) 0.29316(19) 0.0771(9) Uani 1 1 d . . . . .
C26 C 0.9370(3) 0.6052(2) 0.36061(15) 0.0759(9) Uani 1 1 d . . . . .
H26A H 1.017745 0.581113 0.374897 0.091 Uiso 1 1 calc R . . . .
H26B H 0.946939 0.673399 0.383218 0.091 Uiso 1 1 calc R . . . .
C35 C 0.7724(3) 0.5316(2) 0.78120(17) 0.0745(9) Uani 1 1 d . . . . .
H35 H 0.869304 0.540268 0.777044 0.089 Uiso 1 1 calc R . . . .
C42 C 0.3757(4) 0.4669(4) 0.91919(13) 0.0784(9) Uani 1 1 d . . . . .
C15 C 0.3857(3) 0.0860(2) 0.64644(16) 0.0702(8) Uani 1 1 d . . . . .
H15 H 0.397407 0.033213 0.668173 0.084 Uiso 1 1 calc R . . . .
C6 C 0.2548(3) 0.2023(2) 0.33723(18) 0.0801(9) Uani 1 1 d . . . . .
H6 H 0.179662 0.224083 0.354207 0.096 Uiso 1 1 calc R . . . .
C19 C 0.5761(4) 0.2533(2) 0.79648(15) 0.0795(9) Uani 1 1 d . . . . .
H19 H 0.581376 0.303748 0.770510 0.095 Uiso 1 1 calc R . . . .
C38 C 0.4893(3) 0.5111(2) 0.79615(16) 0.0790(9) Uani 1 1 d . . . . .
H38 H 0.393126 0.504882 0.800899 0.095 Uiso 1 1 calc R . . . .
C61 C 1.1863(3) 0.6851(2) 0.71037(16) 0.0767(9) Uani 1 1 d . . . . .
H61 H 1.209256 0.623520 0.713592 0.092 Uiso 1 1 calc R . . . .
C37 C 0.5807(4) 0.5130(2) 0.84840(15) 0.0741(9) Uani 1 1 d . . . . .
C5 C 0.2690(3) 0.2029(2) 0.27373(17) 0.0767(9) Uani 1 1 d . . . . .
H5 H 0.204368 0.224315 0.248205 0.092 Uiso 1 1 calc R . . . .
C17 C 0.3244(3) 0.1733(2) 0.74840(14) 0.0798(9) Uani 1 1 d . . . . .
H17A H 0.292070 0.233958 0.761435 0.096 Uiso 1 1 calc R . . . .
H17B H 0.248319 0.114234 0.753354 0.096 Uiso 1 1 calc R . . . .
C47 C 0.9990(4) 0.9620(3) 0.15076(17) 0.0882(11) Uani 1 1 d . . . . .
H47 H 0.953809 0.981441 0.116448 0.106 Uiso 1 1 calc R . . . .
C65 C 1.2841(4) 0.8644(3) 0.91104(18) 0.0829(10) Uani 1 1 d . . . . .
H65 H 1.370695 0.875209 0.893236 0.100 Uiso 1 1 calc R . . . .
C41 C 0.2947(6) 0.5341(3) 0.93416(15) 0.0973(11) Uani 1 1 d . . . . .
H41 H 0.336890 0.604134 0.939401 0.117 Uiso 1 1 calc R . . . .
C21 C 0.6878(4) 0.1836(3) 0.87611(17) 0.0929(11) Uani 1 1 d . . . . .
H21 H 0.765806 0.186736 0.904598 0.112 Uiso 1 1 calc R . . . .
C2 C 0.3585(4) 0.1974(3) 0.0823(2) 0.0880(11) Uani 1 1 d . . . . .
C20 C 0.6918(4) 0.2577(3) 0.83850(19) 0.0900(10) Uani 1 1 d . . . . .
H20 H 0.773346 0.311705 0.841212 0.108 Uiso 1 1 calc R . . . .
C23 C 0.4511(4) 0.1008(3) 0.83016(18) 0.0960(11) Uani 1 1 d . . . . .
H23 H 0.369903 0.046661 0.827990 0.115 Uiso 1 1 calc R . . . .
C3 C 0.3110(3) 0.2018(2) 0.14530(16) 0.0815(9) Uani 1 1 d . . . . .
H3A H 0.308762 0.271259 0.161171 0.098 Uiso 1 1 calc R . . . .
H3B H 0.215282 0.157621 0.143907 0.098 Uiso 1 1 calc R . . . .
C43 C 0.3117(6) 0.3652(4) 0.91105(16) 0.1053(13) Uani 1 1 d . . . . .
H43 H 0.365123 0.318755 0.900055 0.126 Uiso 1 1 calc R . . . .
C63 C 1.1979(4) 0.7128(2) 0.82899(15) 0.0954(11) Uani 1 1 d . . . . .
H63A H 1.134450 0.645434 0.828976 0.114 Uiso 1 1 calc R . . . .
H63B H 1.295072 0.706243 0.833812 0.114 Uiso 1 1 calc R . . . .
C70 C 1.0483(4) 0.7674(3) 0.9123(2) 0.0971(11) Uani 1 1 d . . . . .
H70 H 0.971883 0.711970 0.895850 0.117 Uiso 1 1 calc R . . . .
C24 C 0.9250(4) 0.6093(3) 0.2391(2) 0.0992(12) Uani 1 1 d . . . . .
H24 H 0.918732 0.610651 0.195534 0.119 Uiso 1 1 calc R . . . .
C68 C 1.1476(7) 0.9177(4) 0.98698(18) 0.1062(13) Uani 1 1 d . . . . .
H68 H 1.139054 0.965279 1.020892 0.127 Uiso 1 1 calc R . . . .
C69 C 1.0337(5) 0.8376(5) 0.9657(2) 0.1116(14) Uani 1 1 d . . . . .
H69 H 0.949214 0.828537 0.985166 0.134 Uiso 1 1 calc R . . . .
C67 C 1.2712(5) 0.9313(3) 0.9614(2) 0.1050(12) Uani 1 1 d . . . . .
H67 H 1.348026 0.986297 0.978077 0.126 Uiso 1 1 calc R . . . .
C22 C 0.5689(5) 0.1054(3) 0.87144(18) 0.1084(12) Uani 1 1 d . . . . .
H22 H 0.566267 0.053840 0.896382 0.130 Uiso 1 1 calc R . . . .
C46 C 0.1535(7) 0.5000(5) 0.94148(18) 0.1204(15) Uani 1 1 d . . . . .
H46 H 0.099703 0.546588 0.951142 0.144 Uiso 1 1 calc R . . . .
C1 C 0.3958(4) 0.1974(3) 0.0319(2) 0.1122(13) Uani 1 1 d . . . . .
H1 H 0.425861 0.197291 -0.008710 0.135 Uiso 1 1 calc R . . . .
C40 C 0.5341(4) 0.5047(3) 0.91443(16) 0.1148(13) Uani 1 1 d . . . . .
H40A H 0.581377 0.459067 0.933210 0.138 Uiso 1 1 calc R . . . .
H40B H 0.567957 0.571701 0.939963 0.138 Uiso 1 1 calc R . . . .
C44 C 0.1683(9) 0.3290(4) 0.9188(2) 0.139(2) Uani 1 1 d . . . . .
H44 H 0.125101 0.259072 0.913284 0.167 Uiso 1 1 calc R . . . .
C45 C 0.0915(6) 0.3987(6) 0.9348(2) 0.141(2) Uani 1 1 d . . . . .
H45 H -0.004448 0.375882 0.941031 0.169 Uiso 1 1 calc R . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C27 O2 C26 118.2(2) . . ?
C50 O3 C49 119.0(2) . . ?
C4 O1 C3 117.3(2) . . ?
C56 N1 C57 120.5(2) . . ?
C10 N3 C11 119.0(2) . . ?
C33 N2 C34 119.2(3) . . ?
C58 C57 N1 118.1(3) . . ?
C58 C57 C62 117.6(3) . . ?
C62 C57 N1 124.0(3) . . ?
O2 C27 C28 124.7(3) . . ?
C32 C27 O2 114.9(3) . . ?
C32 C27 C28 120.4(3) . . ?
O3 C50 C55 114.8(3) . . ?
O3 C50 C51 125.1(3) . . ?
C51 C50 C55 120.1(3) . . ?
N1 C56 H56 118.9 . . ?
N1 C56 C53 122.2(3) . . ?
C53 C56 H56 118.9 . . ?
C8 C7 C10 122.5(3) . . ?
C6 C7 C10 120.8(3) . . ?
C6 C7 C8 116.7(3) . . ?
C54 C53 C56 121.1(3) . . ?
C54 C53 C52 116.9(3) . . ?
C52 C53 C56 122.0(3) . . ?
C29 C30 C33 121.0(3) . . ?
C29 C30 C31 117.9(3) . . ?
C31 C30 C33 121.0(3) . . ?
O1 C4 C9 116.1(3) . . ?
O1 C4 C5 124.4(3) . . ?
C5 C4 C9 119.6(3) . . ?
N3 C10 C7 124.2(3) . . ?
N3 C10 H10 117.9 . . ?
C7 C10 H10 117.9 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C11 120.6(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 C23 117.6(3) . . ?
C23 C18 C17 121.2(3) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C57 C58 H58 119.6 . . ?
C59 C58 C57 120.7(3) . . ?
C59 C58 H58 119.6 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.2(3) . . ?
C52 C51 H51 120.4 . . ?
C13 C14 C15 116.9(3) . . ?
C13 C14 C17 122.0(3) . . ?
C15 C14 C17 121.1(3) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 121.9(3) . . ?
C55 C54 H54 119.0 . . ?
C27 C28 H28 120.5 . . ?
C29 C28 C27 118.9(3) . . ?
C29 C28 H28 120.5 . . ?
C59 C60 C63 123.9(3) . . ?
C61 C60 C59 116.4(3) . . ?
C61 C60 C63 119.7(3) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C34 120.0(3) . . ?
C65 C64 C63 119.8(3) . . ?
C65 C64 C70 117.5(3) . . ?
C70 C64 C63 122.7(4) . . ?
C57 C62 H62 119.6 . . ?
C61 C62 C57 120.9(3) . . ?
C61 C62 H62 119.6 . . ?
C16 C11 N3 118.4(3) . . ?
C12 C11 N3 123.4(3) . . ?
C12 C11 C16 118.1(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 C30 121.7(3) . . ?
C28 C29 H29 119.1 . . ?
C47 C48 C49 179.3(3) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 C53 122.1(3) . . ?
C51 C52 H52 119.0 . . ?
C27 C32 H32 120.2 . . ?
C27 C32 C31 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C58 C59 C60 122.1(3) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C39 C34 N2 123.0(3) . . ?
C35 C34 N2 118.4(3) . . ?
C35 C34 C39 118.5(3) . . ?
N2 C33 C30 123.4(3) . . ?
N2 C33 H33 118.3 . . ?
C30 C33 H33 118.3 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(3) . . ?
C32 C31 H31 119.3 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
O3 C49 C48 107.9(2) . . ?
O3 C49 H49A 110.1 . . ?
O3 C49 H49B 110.1 . . ?
C48 C49 H49A 110.1 . . ?
C48 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.0(3) . . ?
C37 C36 H36 119.0 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C24 C25 C26 177.9(4) . . ?
O2 C26 C25 107.9(3) . . ?
O2 C26 H26A 110.1 . . ?
O2 C26 H26B 110.1 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C41 C42 C40 121.0(4) . . ?
C43 C42 C41 118.5(4) . . ?
C43 C42 C40 120.4(4) . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C7 C6 H6 118.6 . . ?
C5 C6 C7 122.8(3) . . ?
C5 C6 H6 118.6 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(3) . . ?
C20 C19 H19 119.4 . . ?
C39 C38 H38 119.2 . . ?
C37 C38 C39 121.5(3) . . ?
C37 C38 H38 119.2 . . ?
C60 C61 C62 122.2(3) . . ?
C60 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C36 C37 C40 118.8(3) . . ?
C38 C37 C36 117.4(3) . . ?
C38 C37 C40 123.7(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C18 C17 C14 115.0(2) . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C14 C17 H17A 108.5 . . ?
C14 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C48 C47 H47 180.0 . . ?
C64 C65 H65 118.5 . . ?
C67 C65 C64 123.0(4) . . ?
C67 C65 H65 118.5 . . ?
C42 C41 H41 119.5 . . ?
C46 C41 C42 121.0(4) . . ?
C46 C41 H41 119.5 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C22 C21 C20 119.1(3) . . ?
C1 C2 C3 177.6(4) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C18 C23 H23 119.7 . . ?
C18 C23 C22 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
O1 C3 C2 109.0(3) . . ?
O1 C3 H3A 109.9 . . ?
O1 C3 H3B 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
C60 C63 H63A 108.4 . . ?
C60 C63 H63B 108.4 . . ?
C64 C63 C60 115.7(3) . . ?
C64 C63 H63A 108.4 . . ?
C64 C63 H63B 108.4 . . ?
H63A C63 H63B 107.4 . . ?
C64 C70 H70 120.1 . . ?
C64 C70 C69 119.9(4) . . ?
C69 C70 H70 120.1 . . ?
C25 C24 H24 180.0 . . ?
C69 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C67 C68 C69 122.8(4) . . ?
C70 C69 H69 121.3 . . ?
C68 C69 C70 117.5(4) . . ?
C68 C69 H69 121.3 . . ?
C65 C67 H67 120.4 . . ?
C68 C67 C65 119.3(4) . . ?
C68 C67 H67 120.4 . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
C2 C1 H1 180.0 . . ?
C42 C40 C37 116.7(3) . . ?
C42 C40 H40A 108.1 . . ?
C42 C40 H40B 108.1 . . ?
C37 C40 H40A 108.1 . . ?
C37 C40 H40B 108.1 . . ?
H40A C40 H40B 107.3 . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.4(5) . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 120.7(6) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
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
O2 C27 1.374(3) . ?
O2 C26 1.426(3) . ?
O3 C50 1.366(3) . ?
O3 C49 1.418(3) . ?
O1 C4 1.369(3) . ?
O1 C3 1.409(3) . ?
N1 C57 1.410(3) . ?
N1 C56 1.272(3) . ?
N3 C10 1.271(3) . ?
N3 C11 1.416(3) . ?
N2 C34 1.417(3) . ?
N2 C33 1.260(3) . ?
C57 C58 1.384(3) . ?
C57 C62 1.385(4) . ?
C27 C28 1.387(4) . ?
C27 C32 1.368(4) . ?
C50 C55 1.382(3) . ?
C50 C51 1.373(4) . ?
C56 H56 0.9300 . ?
C56 C53 1.456(4) . ?
C7 C10 1.453(4) . ?
C7 C8 1.384(4) . ?
C7 C6 1.380(4) . ?
C53 C54 1.384(3) . ?
C53 C52 1.390(4) . ?
C30 C29 1.378(4) . ?
C30 C33 1.467(4) . ?
C30 C31 1.381(4) . ?
C4 C9 1.374(4) . ?
C4 C5 1.370(4) . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C16 C11 1.379(4) . ?
C16 C15 1.374(4) . ?
C18 C19 1.375(4) . ?
C18 C17 1.504(4) . ?
C18 C23 1.378(4) . ?
C55 H55 0.9300 . ?
C55 C54 1.368(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.376(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.381(3) . ?
C14 C13 1.378(4) . ?
C14 C15 1.385(4) . ?
C14 C17 1.508(4) . ?
C54 H54 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.374(4) . ?
C60 C59 1.389(4) . ?
C60 C61 1.376(4) . ?
C60 C63 1.514(4) . ?
C39 H39 0.9300 . ?
C39 C34 1.388(4) . ?
C39 C38 1.383(4) . ?
C64 C65 1.361(4) . ?
C64 C63 1.486(4) . ?
C64 C70 1.383(4) . ?
C62 H62 0.9300 . ?
C62 C61 1.377(4) . ?
C11 C12 1.376(4) . ?
C29 H29 0.9300 . ?
C48 C49 1.450(4) . ?
C48 C47 1.166(4) . ?
C52 H52 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.375(4) . ?
C59 H59 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.376(4) . ?
C34 C35 1.375(4) . ?
C33 H33 0.9300 . ?
C31 H31 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.363(4) . ?
C13 H13 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C36 H36 0.9300 . ?
C36 C35 1.367(4) . ?
C36 C37 1.379(4) . ?
C9 H9 0.9300 . ?
C25 C26 1.440(4) . ?
C25 C24 1.153(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C35 H35 0.9300 . ?
C42 C41 1.370(4) . ?
C42 C43 1.355(5) . ?
C42 C40 1.510(4) . ?
C15 H15 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.370(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(4) . ?
C38 H38 0.9300 . ?
C38 C37 1.374(4) . ?
C61 H61 0.9300 . ?
C37 C40 1.514(4) . ?
C5 H5 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C47 H47 0.9300 . ?
C65 H65 0.9300 . ?
C65 C67 1.351(4) . ?
C41 H41 0.9300 . ?
C41 C46 1.359(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.362(4) . ?
C21 C22 1.351(5) . ?
C2 C3 1.446(5) . ?
C2 C1 1.155(4) . ?
C20 H20 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.384(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C43 H43 0.9300 . ?
C43 C44 1.385(6) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C70 H70 0.9300 . ?
C70 C69 1.429(5) . ?
C24 H24 0.9300 . ?
C68 H68 0.9300 . ?
C68 C69 1.354(5) . ?
C68 C67 1.329(5) . ?
C69 H69 0.9300 . ?
C67 H67 0.9300 . ?
C22 H22 0.9300 . ?
C46 H46 0.9300 . ?
C46 C45 1.346(6) . ?
C1 H1 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C44 H44 0.9300 . ?
C44 C45 1.371(6) . ?
C45 H45 0.9300 . ?
