#------------------------------------------------------------------------------
#$Date: 2025-02-01 09:07:15 +0200 (Sat, 01 Feb 2025) $
#$Revision: 297561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242036.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_7242036
loop_
_publ_author_name
'Bhuin, Shouvik'
'Halder, Sayantan'
'Saha, Subit Kumar'
'Chakravarty, Manab'
_publ_section_title
;
 Binding interactions and FRET between bovine serum albumin and various
 phenothiazine-/anthracene-based dyes: a structure--property relationship
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1679
_journal_page_last               1693
_journal_paper_doi               10.1039/D0RA09580J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C23 H15 N3'
_chemical_formula_sum            'C23 H15 N3'
_chemical_formula_weight         333.39
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-31 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.6645(4)
_cell_length_b                   11.3340(2)
_cell_length_c                   18.9113(2)
_cell_measurement_reflns_used    13307
_cell_measurement_temperature    298
_cell_measurement_theta_max      79.2600
_cell_measurement_theta_min      4.6520
_cell_volume                     6785.52(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  60.00   0.50    7.63    --    0.00  57.00 120.00  166
  2  ω    -88.00  19.00   0.50    7.63    --    0.00 -37.00-120.00  214
  3  ω     -6.00  19.00   0.50    7.63    --    0.00 -77.00 120.00   50
  4  ω     18.00  89.00   0.50   30.54    --  107.20 -61.00 150.00  142
  5  ω    121.00 166.00   0.50   30.54    --  107.20  30.00 -60.00   90
  6  ω     59.00 107.00   0.50   30.54    --  107.20 -82.00   0.00   96
  7  ω     80.00 137.00   0.50   30.54    --  107.20 -77.00 -60.00  114
  8  ω     83.00 162.00   0.50   30.54    --  107.20  61.00  30.00  158
  9  ω     19.00  79.00   0.50   30.54    --  107.20 -82.00 150.00  120
 10  ω     89.00 115.00   0.50   30.54    --  107.20 -82.00 150.00   52
 11  ω     99.00 139.00   0.50   30.54    --  107.20 -82.00 120.00   80
 12  ω     84.00 192.00   0.50   30.54    --  107.20  61.00-120.00  216
 13  ω     18.00 133.00   0.50   30.54    --  107.20 -82.00  90.00  230
 14  ω     80.00 110.00   0.50   30.54    --  107.20 -82.00  30.00   60
 15  ω    101.00 177.00   0.50   30.54    --  107.20  45.00 -90.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0245354000
_diffrn_orient_matrix_UB_12      0.1173316000
_diffrn_orient_matrix_UB_13      -0.0025377000
_diffrn_orient_matrix_UB_21      -0.0419991000
_diffrn_orient_matrix_UB_22      -0.0686076000
_diffrn_orient_matrix_UB_23      -0.0022382000
_diffrn_orient_matrix_UB_31      -0.0009079000
_diffrn_orient_matrix_UB_32      0.0018161000
_diffrn_orient_matrix_UB_33      0.0814289000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.646
_diffrn_reflns_theta_min         4.143
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             2639
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0713P)²+4.6266P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6054
_reflns_number_total             7169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra09580j2.cif
_cod_data_source_block           exp_517_sb-an-cnc
_cod_depositor_comments
;

2025-01-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C11 H10 N O'
_cod_original_formula_weight         172.20
_cod_original_formula_moiety         '0.55(C23 H15 N3)'
_cod_original_formula_units_Z            29
_cod_database_code               7242036
_shelx_shelxl_version_number     2016/4
_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_max   0.940
_shelx_estimated_absorpt_t_min   0.884
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Rotating group:
 N001(H00A,H00B), N002(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00P(H00P), C00S(H00S), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C013(H013), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01B(H01J), C01C(H01C), C01E(H01K),
 C01F(H01F), C01G(H01G)
2.c Idealised Me refined as rotating group:
 C01A(H01E,H01H,H01I), C01D(H01A,H01B,H01D)
;
_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 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.732
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_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
N001 N 0.55964(4) 0.34363(11) 0.52407(7) 0.0234(3) Uani 1 1 d . . . . .
H00A H 0.550990 0.368377 0.483290 0.028 Uiso 1 1 d GR . . . .
H00B H 0.539920 0.352516 0.554200 0.028 Uiso 1 1 d GR . . . .
N002 N 0.57030(4) 0.65178(11) 0.25996(6) 0.0230(3) Uani 1 1 d . . . . .
H00C H 0.569185 0.683346 0.218588 0.028 Uiso 1 1 d GR . . . .
H00D H 0.546920 0.664528 0.281023 0.028 Uiso 1 1 d GR . . . .
N003 N 0.63973(4) 0.35424(11) 0.40456(7) 0.0264(3) Uani 1 1 d . . . . .
N004 N 0.49619(4) 0.52175(11) 0.37833(7) 0.0259(3) Uani 1 1 d . . . . .
N005 N 0.64714(4) 0.64493(12) 0.13503(7) 0.0289(3) Uani 1 1 d . . . . .
N006 N 0.48966(4) 0.20329(12) 0.64220(7) 0.0305(3) Uani 1 1 d . . . . .
C007 C 0.68353(4) 0.26958(11) 0.17900(7) 0.0182(3) Uani 1 1 d . . . . .
C008 C 0.57635(4) 0.53397(12) 0.25322(7) 0.0183(3) Uani 1 1 d . . . . .
C009 C 0.63849(4) -0.01071(11) 0.35223(7) 0.0184(3) Uani 1 1 d . . . . .
C00A C 0.66716(4) 0.26352(12) 0.03116(7) 0.0197(3) Uani 1 1 d . . . . .
C00B C 0.55262(4) 0.45097(12) 0.29138(7) 0.0186(3) Uani 1 1 d . . . . .
C00C C 0.60250(4) 0.18971(12) 0.47469(7) 0.0184(3) Uani 1 1 d . . . . .
C00D C 0.60700(4) 0.48827(12) 0.20682(7) 0.0185(3) Uani 1 1 d . . . . .
C00E C 0.64762(4) 0.03388(12) 0.42039(7) 0.0183(3) Uani 1 1 d . . . . .
C00F C 0.67268(4) -0.04536(12) 0.30779(7) 0.0199(3) Uani 1 1 d . . . . .
C00G C 0.68956(4) 0.04333(12) 0.44601(7) 0.0194(3) Uani 1 1 d . . . . .
C00H C 0.63693(4) 0.31582(12) 0.07760(7) 0.0187(3) Uani 1 1 d . . . . .
C00I C 0.62438(4) 0.27833(12) 0.43535(7) 0.0196(3) Uani 1 1 d . . . . .
C00J C 0.64584(4) 0.31825(11) 0.15094(7) 0.0178(3) Uani 1 1 d . . . . .
C00K C 0.58945(4) 0.28831(12) 0.23880(7) 0.0198(3) Uani 1 1 d . . . . .
H00K H 0.593928 0.207575 0.234348 0.024 Uiso 1 1 calc R . . . .
C00L C 0.54775(4) 0.13889(12) 0.55620(7) 0.0191(3) Uani 1 1 d . . . . .
C00M C 0.72318(4) 0.00247(12) 0.40214(7) 0.0199(3) Uani 1 1 d . . . . .
C00N C 0.61369(4) 0.36661(12) 0.19993(7) 0.0180(3) Uani 1 1 d . . . . .
C00O C 0.56978(4) 0.22771(12) 0.51945(7) 0.0183(3) Uani 1 1 d . . . . .
C00P C 0.71401(4) -0.04051(12) 0.33453(7) 0.0212(3) Uani 1 1 d . . . . .
H00P H 0.735965 -0.066565 0.306588 0.025 Uiso 1 1 calc R . . . .
C00Q C 0.63032(4) 0.57216(12) 0.16600(7) 0.0209(3) Uani 1 1 d . . . . .
C00R C 0.52127(4) 0.49129(12) 0.33917(7) 0.0204(3) Uani 1 1 d . . . . .
C00S C 0.59635(4) -0.02354(12) 0.32465(7) 0.0214(3) Uani 1 1 d . . . . .
H00S H 0.573671 -0.006567 0.353428 0.026 Uiso 1 1 calc R . . . .
C00T C 0.71264(4) 0.21342(12) 0.13214(7) 0.0198(3) Uani 1 1 d . . . . .
C00U C 0.55864(4) 0.32904(12) 0.28420(7) 0.0191(3) Uani 1 1 d . . . . .
C00V C 0.61242(4) 0.07028(12) 0.46693(7) 0.0188(3) Uani 1 1 d . . . . .
C00W C 0.69472(4) 0.27466(12) 0.25279(7) 0.0212(3) Uani 1 1 d . . . . .
H00W H 0.676725 0.311954 0.283972 0.025 Uiso 1 1 calc R . . . .
C00X C 0.70376(4) 0.21231(12) 0.05962(7) 0.0209(3) Uani 1 1 d . . . . .
H00X H 0.722738 0.176517 0.029469 0.025 Uiso 1 1 calc R . . . .
C00Y C 0.58941(4) -0.01433(12) 0.50352(7) 0.0215(3) Uani 1 1 d . . . . .
H00Y H 0.595764 -0.093861 0.497955 0.026 Uiso 1 1 calc R . . . .
C00Z C 0.59859(4) 0.36140(12) 0.04684(8) 0.0219(3) Uani 1 1 d . . . . .
H00Z H 0.578182 0.393044 0.075980 0.026 Uiso 1 1 calc R . . . .
C010 C 0.70041(5) 0.08994(13) 0.51431(8) 0.0241(3) Uani 1 1 d . . . . .
H010 H 0.679216 0.117202 0.543447 0.029 Uiso 1 1 calc R . . . .
C011 C 0.65850(5) 0.26468(13) -0.04333(7) 0.0239(3) Uani 1 1 d . . . . .
H011 H 0.678099 0.232624 -0.073830 0.029 Uiso 1 1 calc R . . . .
C012 C 0.51520(4) 0.17393(12) 0.60356(7) 0.0222(3) Uani 1 1 d . . . . .
C013 C 0.75032(4) 0.16126(13) 0.16160(8) 0.0240(3) Uani 1 1 d . . . . .
H013 H 0.768832 0.122487 0.131953 0.029 Uiso 1 1 calc R . . . .
C014 C 0.55720(4) 0.01864(13) 0.54806(7) 0.0206(3) Uani 1 1 d . . . . .
C015 C 0.76570(4) 0.00871(13) 0.42904(8) 0.0253(3) Uani 1 1 d . . . . .
H015 H 0.787627 -0.018354 0.401379 0.030 Uiso 1 1 calc R . . . .
C016 C 0.66334(5) -0.08304(13) 0.23707(8) 0.0254(3) Uani 1 1 d . . . . .
H016 H 0.685332 -0.104017 0.207749 0.031 Uiso 1 1 calc R . . . .
C017 C 0.73126(5) 0.22573(13) 0.27781(8) 0.0243(3) Uani 1 1 d . . . . .
H017 H 0.737983 0.230414 0.325837 0.029 Uiso 1 1 calc R . . . .
C018 C 0.59154(5) 0.35913(13) -0.02449(8) 0.0265(3) Uani 1 1 d . . . . .
H018 H 0.566388 0.388970 -0.043396 0.032 Uiso 1 1 calc R . . . .
C019 C 0.58885(5) -0.06023(13) 0.25690(8) 0.0253(3) Uani 1 1 d . . . . .
H019 H 0.561182 -0.066693 0.239852 0.030 Uiso 1 1 calc R . . . .
C01A C 0.53216(4) 0.24510(13) 0.32576(8) 0.0233(3) Uani 1 1 d . . . . .
H01E H 0.539801 0.250805 0.375028 0.035 Uiso 1 1 calc GR . . . .
H01H H 0.536893 0.165974 0.309634 0.035 Uiso 1 1 calc GR . . . .
H01I H 0.502860 0.264837 0.319181 0.035 Uiso 1 1 calc GR . . . .
C01B C 0.75943(5) 0.16738(13) 0.23156(8) 0.0263(3) Uani 1 1 d . . . . .
H01J H 0.784127 0.133446 0.249599 0.032 Uiso 1 1 calc R . . . .
C01C C 0.62287(5) -0.08875(13) 0.21194(8) 0.0274(3) Uani 1 1 d . . . . .
H01C H 0.617400 -0.111306 0.165364 0.033 Uiso 1 1 calc R . . . .
C01D C 0.53303(5) -0.07344(13) 0.58771(8) 0.0259(3) Uani 1 1 d . . . . .
H01A H 0.539409 -0.066625 0.637388 0.039 Uiso 1 1 calc GR . . . .
H01B H 0.540961 -0.150465 0.571562 0.039 Uiso 1 1 calc GR . . . .
H01D H 0.503292 -0.062016 0.579485 0.039 Uiso 1 1 calc GR . . . .
C01E C 0.62228(5) 0.31158(13) -0.07030(8) 0.0276(3) Uani 1 1 d . . . . .
H01K H 0.617475 0.312703 -0.118976 0.033 Uiso 1 1 calc R . . . .
C01F C 0.77453(5) 0.05329(14) 0.49397(9) 0.0299(3) Uani 1 1 d . . . . .
H01F H 0.802364 0.056840 0.510518 0.036 Uiso 1 1 calc R . . . .
C01G C 0.74138(5) 0.09480(14) 0.53706(8) 0.0292(3) Uani 1 1 d . . . . .
H01G H 0.747832 0.125765 0.581530 0.035 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
H00A N001 H00B 109.5 . . ?
C00O N001 H00A 109.3 . . ?
C00O N001 H00B 109.4 . . ?
H00C N002 H00D 109.4 . . ?
C008 N002 H00C 109.1 . . ?
C008 N002 H00D 109.5 . . ?
C00J C007 C00T 119.30(12) . . ?
C00J C007 C00W 122.76(12) . . ?
C00W C007 C00T 117.93(12) . . ?
N002 C008 C00B 122.05(12) . . ?
N002 C008 C00D 121.16(12) . . ?
C00B C008 C00D 116.79(12) . . ?
C00E C009 C00F 119.33(12) . . ?
C00E C009 C00S 122.83(12) . . ?
C00S C009 C00F 117.84(12) . . ?
C00X C00A C00H 119.58(12) . . ?
C00X C00A C011 121.68(13) . . ?
C011 C00A C00H 118.73(13) . . ?
C008 C00B C00R 119.58(12) . . ?
C00U C00B C008 122.18(12) . . ?
C00U C00B C00R 118.25(12) . . ?
C00O C00C C00I 117.57(12) . . ?
C00V C00C C00I 120.72(12) . . ?
C00V C00C C00O 121.68(12) . . ?
C008 C00D C00Q 117.11(12) . . ?
C00N C00D C008 121.54(12) . . ?
C00N C00D C00Q 121.34(12) . . ?
C009 C00E C00V 119.82(12) . . ?
C00G C00E C009 121.07(12) . . ?
C00G C00E C00V 119.11(12) . . ?
C00P C00F C009 119.30(12) . . ?
C00P C00F C016 121.71(13) . . ?
C016 C00F C009 119.00(13) . . ?
C00E C00G C00M 118.73(12) . . ?
C00E C00G C010 123.08(12) . . ?
C010 C00G C00M 118.18(12) . . ?
C00J C00H C00A 119.09(12) . . ?
C00J C00H C00Z 122.91(12) . . ?
C00Z C00H C00A 118.00(12) . . ?
N003 C00I C00C 175.53(15) . . ?
C007 C00J C00H 120.90(12) . . ?
C007 C00J C00N 119.53(12) . . ?
C00H C00J C00N 119.47(12) . . ?
C00N C00K H00K 119.5 . . ?
C00U C00K H00K 119.5 . . ?
C00U C00K C00N 121.01(13) . . ?
C00O C00L C012 118.50(12) . . ?
C014 C00L C00O 121.87(12) . . ?
C014 C00L C012 119.62(12) . . ?
C00P C00M C00G 119.92(12) . . ?
C00P C00M C015 121.34(13) . . ?
C015 C00M C00G 118.73(13) . . ?
C00D C00N C00J 121.64(12) . . ?
C00K C00N C00D 119.45(12) . . ?
C00K C00N C00J 118.90(12) . . ?
N001 C00O C00C 120.64(12) . . ?
N001 C00O C00L 122.53(12) . . ?
C00L C00O C00C 116.79(12) . . ?
C00F C00P H00P 119.2 . . ?
C00M C00P C00F 121.51(12) . . ?
C00M C00P H00P 119.2 . . ?
N005 C00Q C00D 175.38(15) . . ?
N004 C00R C00B 178.68(16) . . ?
C009 C00S H00S 119.4 . . ?
C019 C00S C009 121.11(13) . . ?
C019 C00S H00S 119.4 . . ?
C00X C00T C007 119.39(12) . . ?
C00X C00T C013 121.84(13) . . ?
C013 C00T C007 118.76(13) . . ?
C00B C00U C01A 119.71(12) . . ?
C00K C00U C00B 119.02(12) . . ?
C00K C00U C01A 121.27(13) . . ?
C00C C00V C00E 120.11(12) . . ?
C00Y C00V C00C 119.48(12) . . ?
C00Y C00V C00E 120.40(12) . . ?
C007 C00W H00W 119.5 . . ?
C017 C00W C007 120.91(13) . . ?
C017 C00W H00W 119.5 . . ?
C00A C00X C00T 121.66(12) . . ?
C00A C00X H00X 119.2 . . ?
C00T C00X H00X 119.2 . . ?
C00V C00Y H00Y 119.5 . . ?
C014 C00Y C00V 120.90(13) . . ?
C014 C00Y H00Y 119.5 . . ?
C00H C00Z H00Z 119.5 . . ?
C018 C00Z C00H 121.03(13) . . ?
C018 C00Z H00Z 119.5 . . ?
C00G C010 H010 119.7 . . ?
C01G C010 C00G 120.70(13) . . ?
C01G C010 H010 119.7 . . ?
C00A C011 H011 119.4 . . ?
C01E C011 C00A 121.23(13) . . ?
C01E C011 H011 119.4 . . ?
N006 C012 C00L 178.72(16) . . ?
C00T C013 H013 119.4 . . ?
C01B C013 C00T 121.25(13) . . ?
C01B C013 H013 119.4 . . ?
C00L C014 C01D 120.47(12) . . ?
C00Y C014 C00L 119.27(13) . . ?
C00Y C014 C01D 120.27(13) . . ?
C00M C015 H015 119.4 . . ?
C01F C015 C00M 121.11(13) . . ?
C01F C015 H015 119.4 . . ?
C00F C016 H016 119.4 . . ?
C01C C016 C00F 121.11(13) . . ?
C01C C016 H016 119.4 . . ?
C00W C017 H017 119.5 . . ?
C00W C017 C01B 120.99(13) . . ?
C01B C017 H017 119.5 . . ?
C00Z C018 H018 119.7 . . ?
C00Z C018 C01E 120.66(14) . . ?
C01E C018 H018 119.7 . . ?
C00S C019 H019 119.6 . . ?
C00S C019 C01C 120.76(14) . . ?
C01C C019 H019 119.6 . . ?
C00U C01A H01E 109.5 . . ?
C00U C01A H01H 109.5 . . ?
C00U C01A H01I 109.5 . . ?
H01E C01A H01H 109.5 . . ?
H01E C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C013 C01B C017 120.11(13) . . ?
C013 C01B H01J 119.9 . . ?
C017 C01B H01J 119.9 . . ?
C016 C01C C019 120.02(13) . . ?
C016 C01C H01C 120.0 . . ?
C019 C01C H01C 120.0 . . ?
C014 C01D H01A 109.5 . . ?
C014 C01D H01B 109.5 . . ?
C014 C01D H01D 109.5 . . ?
H01A C01D H01B 109.5 . . ?
H01A C01D H01D 109.5 . . ?
H01B C01D H01D 109.5 . . ?
C011 C01E C018 120.28(13) . . ?
C011 C01E H01K 119.9 . . ?
C018 C01E H01K 119.9 . . ?
C015 C01F H01F 119.9 . . ?
C015 C01F C01G 120.20(14) . . ?
C01G C01F H01F 119.9 . . ?
C010 C01G C01F 121.07(14) . . ?
C010 C01G H01G 119.5 . . ?
C01F C01G H01G 119.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 H00A 0.8600 . ?
N001 H00B 0.8600 . ?
N001 C00O 1.3558(18) . ?
N002 H00C 0.8604 . ?
N002 H00D 0.8601 . ?
N002 C008 1.3553(18) . ?
N003 C00I 1.1521(19) . ?
N004 C00R 1.1502(18) . ?
N005 C00Q 1.1489(19) . ?
N006 C012 1.1504(19) . ?
C007 C00J 1.4085(19) . ?
C007 C00T 1.4401(18) . ?
C007 C00W 1.4338(19) . ?
C008 C00B 1.4117(18) . ?
C008 C00D 1.4197(17) . ?
C009 C00E 1.4089(19) . ?
C009 C00F 1.4388(18) . ?
C009 C00S 1.4302(19) . ?
C00A C00H 1.4403(18) . ?
C00A C00X 1.394(2) . ?
C00A C011 1.4295(19) . ?
C00B C00R 1.4312(18) . ?
C00B C00U 1.4020(19) . ?
C00C C00I 1.4365(18) . ?
C00C C00O 1.4184(17) . ?
C00C C00V 1.3980(19) . ?
C00D C00N 1.4016(19) . ?
C00D C00Q 1.4384(18) . ?
C00E C00G 1.4080(19) . ?
C00E C00V 1.4926(17) . ?
C00F C00P 1.394(2) . ?
C00F C016 1.429(2) . ?
C00G C00M 1.4398(18) . ?
C00G C010 1.431(2) . ?
C00H C00J 1.4099(19) . ?
C00H C00Z 1.4317(19) . ?
C00J C00N 1.4946(17) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.3931(18) . ?
C00K C00U 1.3919(18) . ?
C00L C00O 1.4153(18) . ?
C00L C012 1.4355(18) . ?
C00L C014 1.4046(19) . ?
C00M C00P 1.393(2) . ?
C00M C015 1.4311(19) . ?
C00P H00P 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C019 1.363(2) . ?
C00T C00X 1.3944(19) . ?
C00T C013 1.4337(19) . ?
C00U C01A 1.5009(18) . ?
C00V C00Y 1.3965(19) . ?
C00W H00W 0.9300 . ?
C00W C017 1.359(2) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.3875(18) . ?
C00Z H00Z 0.9300 . ?
C00Z C018 1.363(2) . ?
C010 H010 0.9300 . ?
C010 C01G 1.359(2) . ?
C011 H011 0.9300 . ?
C011 C01E 1.354(2) . ?
C013 H013 0.9300 . ?
C013 C01B 1.350(2) . ?
C014 C01D 1.5036(19) . ?
C015 H015 0.9300 . ?
C015 C01F 1.352(2) . ?
C016 H016 0.9300 . ?
C016 C01C 1.359(2) . ?
C017 H017 0.9300 . ?
C017 C01B 1.425(2) . ?
C018 H018 0.9300 . ?
C018 C01E 1.422(2) . ?
C019 H019 0.9300 . ?
C019 C01C 1.423(2) . ?
C01A H01E 0.9600 . ?
C01A H01H 0.9600 . ?
C01A H01I 0.9600 . ?
C01B H01J 0.9300 . ?
C01C H01C 0.9300 . ?
C01D H01A 0.9600 . ?
C01D H01B 0.9600 . ?
C01D H01D 0.9600 . ?
C01E H01K 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01G 1.422(2) . ?
C01G H01G 0.9300 . ?
