#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157820.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_7157820
loop_
_publ_author_name
'Prusty, Namrata'
'Kinthada, Lakshmana K.'
'Meena, Rohit'
'Chebolu, Rajesh'
'Ravikumar, Ponneri Chandrababu'
_publ_section_title
;
 Bismuth(iii)-catalyzed regioselective alkylation of tetrahydroquinolines
 and indolines towards the synthesis of bioactive core-biaryl oxindoles
 and CYP19 inhibitors.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              891
_journal_page_last               905
_journal_paper_doi               10.1039/d0ob02385j
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C27 H27 N3 O2'
_chemical_formula_sum            'C27 H27 N3 O2'
_chemical_formula_weight         425.51
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-27
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2020-11-02 deposited with the CCDC.	2020-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.916(2)
_cell_angle_beta                 102.954(2)
_cell_angle_gamma                111.833(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8262(2)
_cell_length_b                   10.2492(2)
_cell_length_c                   14.6317(3)
_cell_measurement_reflns_used    16270
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.2780
_cell_measurement_theta_min      4.7290
_cell_volume                     1304.44(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  14.00   0.50    0.25    --  -38.50 104.00  41.00  182
  2  ω      7.00  87.00   0.50    0.25    --   48.56-104.00 -59.00  160
  3  ω    104.00 175.00   0.50    0.99    --  106.21 104.00  41.00  142
  4  ω     38.00 108.00   0.50    0.99    --  106.21-104.00 -59.00  140
  5  ω    -42.00  28.00   0.50    0.25    --  -38.50  37.00 150.00  140
  6  ω    -50.00  24.00   0.50    0.25    --  -38.50  57.00-120.00  148
  7  ω   -101.00 -22.00   0.50    0.25    --  -38.50 -66.00 -92.81  158
  8  ω    -42.00  28.00   0.50    0.25    --  -38.50  37.00-180.00  140
  9  ω    -62.00  26.00   0.50    0.25    --  -38.50  77.00  30.00  176
 10  ω    -18.00  52.00   0.50    0.25    --   48.56 -37.00 120.00  140
 11  ω     38.00 110.00   0.50    0.99    --  106.21 -30.00 150.00  144
 12  ω    103.00 171.00   0.50    0.99    --  106.21  77.00 120.00  136
 13  ω     42.00 111.00   0.50    0.99    --  106.21 -45.00 120.00  138
 14  ω     37.00 109.00   0.50    0.99    --  106.21-111.00-150.00  144
 15  ω     44.00 119.00   0.50    0.99    --  106.21 -61.00 -30.00  150
 16  ω     38.00 106.00   0.50    0.99    --  106.21 -94.00-180.00  136
 17  ω     38.00 106.00   0.50    0.99    --  106.21 -94.00 -30.00  136
 18  ω    104.00 176.00   0.50    0.99    --  106.21 111.00  60.00  144
 19  ω     37.00 109.00   0.50    0.99    --  106.21-111.00 150.00  144
 20  ω     42.00 111.00   0.50    0.99    --  106.21 -45.00  30.00  138
 21  ω     38.00 114.00   0.50    0.99    --  106.21 -15.00 -90.00  152
 22  ω     37.00 109.00   0.50    0.99    --  106.21-111.00 -90.00  144
 23  ω     37.00 109.00   0.50    0.99    --  106.21-111.00  90.00  144
 24  ω    103.00 174.00   0.50    0.99    --  106.21  30.00-150.00  142
 25  ω     93.00 169.00   0.50    0.99    --  106.21  61.00 -60.00  152
 26  ω    104.00 176.00   0.50    0.99    --  106.21 111.00 150.00  144
 27  ω     37.00 109.00   0.50    0.99    --  106.21-111.00  30.00  144
 28  ω     38.00 110.00   0.50    0.99    --  106.21 -30.00   0.00  144
 29  ω    103.00 171.00   0.50    0.99    --  106.21  77.00  30.00  136
 30  ω    103.00 171.00   0.50    0.99    --  106.21  77.00-180.00  136
 31  ω     38.00 106.00   0.50    0.99    --  106.21 -94.00 120.00  136
 32  ω    103.00 174.00   0.50    0.99    --  106.21  30.00 -30.00  142
 33  ω     37.00 112.00   0.50    0.25    --   48.56  57.00 120.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0078032000
_diffrn_orient_matrix_UB_12      -0.0473713000
_diffrn_orient_matrix_UB_13      -0.1051324000
_diffrn_orient_matrix_UB_21      0.1608017000
_diffrn_orient_matrix_UB_22      0.1184522000
_diffrn_orient_matrix_UB_23      0.0161062000
_diffrn_orient_matrix_UB_31      0.0715244000
_diffrn_orient_matrix_UB_32      -0.1053938000
_diffrn_orient_matrix_UB_33      0.0296298000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         4.750
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic whiteish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       cube
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0360
_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)+(0.0400P)²+0.6457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4531
_reflns_number_total             4776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02385j5.cif
_cod_data_source_block           ila-299
_cod_depositor_comments
;
Adding full bibliography for 7157820--7157821.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C54 H54 N6 O4'
_cod_original_formula_weight         851.03
_cod_original_formula_moiety         '2(C27 H27 N3 O2)'
_cod_original_formula_units_Z            1
_cod_database_code               7157820
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C62 H70 N6 O8 '
_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
;
0101433b83f6d2f68d090b5652bdfc0b6b00049baee
;
_diffrn_oxdiff_digest_hkl
;
0178e22c03d23a1d0739b4ee4530f18fc8a421
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00U(H00D,H00F), C00V(H00G,H00H), C00X(H00S,H00T), C00Y(H00U,
 H00V), C011(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), N005(H005), C00C(H00C), C00E(H00E), C00J(H00J), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R)
2.d Idealised Me refined as rotating group:
 C00W(H00I,H00K,H00Q)
;
_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.764
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
O001 O 0.46720(10) 0.56204(9) 0.38243(6) 0.01641(18) Uani 1 1 d . . . . .
O002 O 0.54338(10) -0.07167(9) 0.19003(6) 0.02031(19) Uani 1 1 d . . . . .
N004 N 0.50779(12) 0.36584(11) 0.42222(7) 0.0166(2) Uani 1 1 d . . . . .
H004 H 0.517372 0.384620 0.482554 0.020 Uiso 1 1 calc R . . . .
N005 N 0.98105(12) 0.70548(12) 0.13330(8) 0.0212(2) Uani 1 1 d . . . . .
H005 H 0.972984 0.692241 0.072981 0.025 Uiso 1 1 calc R . . . .
N006 N -0.13924(12) 0.28306(12) 0.04573(8) 0.0217(2) Uani 1 1 d . . . . .
H006 H -0.156270 0.358360 0.058637 0.026 Uiso 1 1 d R . . . .
C008 C 0.49341(13) 0.24464(12) 0.27775(8) 0.0141(2) Uani 1 1 d . . . . .
C009 C 0.59940(13) 0.47577(12) 0.22404(8) 0.0139(2) Uani 1 1 d . . . . .
C00A C 0.48079(13) 0.44908(12) 0.36112(8) 0.0138(2) Uani 1 1 d . . . . .
C00B C 0.51842(13) 0.24456(13) 0.37541(8) 0.0153(2) Uani 1 1 d . . . . .
C00C C 0.19020(14) 0.21318(13) 0.17106(8) 0.0155(2) Uani 1 1 d . . . . .
H00C H 0.211540 0.136340 0.187932 0.019 Uiso 1 1 calc R . . . .
C00D C 0.85497(14) 0.63341(12) 0.16338(9) 0.0163(2) Uani 1 1 d . . . . .
C00E C 0.50172(13) 0.13800(12) 0.21705(8) 0.0145(2) Uani 1 1 d . . . . .
H00E H 0.485016 0.137468 0.151861 0.017 Uiso 1 1 calc R . . . .
C00F C 0.53579(13) 0.03010(13) 0.25509(9) 0.0161(2) Uani 1 1 d . . . . .
C00G C 0.30872(13) 0.34882(13) 0.19557(8) 0.0143(2) Uani 1 1 d . . . . .
C00H C 0.46838(13) 0.37860(12) 0.25846(8) 0.0137(2) Uani 1 1 d . . . . .
C00I C 0.00808(14) 0.30327(13) 0.09717(8) 0.0168(2) Uani 1 1 d . . . . .
C00J C 0.55982(14) 0.03036(13) 0.35239(9) 0.0178(2) Uani 1 1 d . . . . .
H00J H 0.581853 -0.042120 0.376701 0.021 Uiso 1 1 calc R . . . .
C00K C 0.86570(14) 0.64611(12) 0.26173(9) 0.0160(2) Uani 1 1 d . . . . .
C00L C 0.27489(14) 0.46294(13) 0.16865(8) 0.0166(2) Uani 1 1 d . . . . .
H00L H 0.352307 0.554934 0.183557 0.020 Uiso 1 1 calc R . . . .
C00M C 0.58959(14) 0.46447(13) 0.12662(8) 0.0162(2) Uani 1 1 d . . . . .
H00M H 0.498170 0.404128 0.081244 0.019 Uiso 1 1 calc R . . . .
C00N C 0.71503(14) 0.54246(13) 0.09689(8) 0.0172(2) Uani 1 1 d . . . . .
H00N H 0.706104 0.534248 0.031704 0.021 Uiso 1 1 calc R . . . .
C00O C 0.55109(14) 0.13886(13) 0.41404(9) 0.0179(2) Uani 1 1 d . . . . .
H00O H 0.566889 0.139657 0.479224 0.021 Uiso 1 1 calc R . . . .
C00P C 0.12750(15) 0.44015(13) 0.12010(8) 0.0181(2) Uani 1 1 d . . . . .
H00P H 0.107288 0.517119 0.102355 0.022 Uiso 1 1 calc R . . . .
C00Q C 0.04034(14) 0.18702(13) 0.12219(8) 0.0162(2) Uani 1 1 d . . . . .
C00R C 0.73822(14) 0.56742(12) 0.28952(8) 0.0150(2) Uani 1 1 d . . . . .
H00R H 0.745957 0.576363 0.354586 0.018 Uiso 1 1 calc R . . . .
C00T C 1.01600(14) 0.74242(14) 0.33479(9) 0.0214(3) Uani 1 1 d . . . . .
H00A H 1.025994 0.703482 0.392400 0.026 Uiso 1 1 calc R . . . .
H00B H 1.017717 0.837158 0.351766 0.026 Uiso 1 1 calc R . . . .
C00U C 1.14969(15) 0.75440(15) 0.29462(10) 0.0235(3) Uani 1 1 d . . . . .
H00D H 1.244613 0.823183 0.339662 0.028 Uiso 1 1 calc R . . . .
H00F H 1.156052 0.661996 0.285147 0.028 Uiso 1 1 calc R . . . .
C00V C -0.08575(14) 0.03803(14) 0.10081(9) 0.0216(3) Uani 1 1 d . . . . .
H00G H -0.111107 0.016418 0.159433 0.026 Uiso 1 1 calc R . . . .
H00H H -0.049764 -0.031588 0.077613 0.026 Uiso 1 1 calc R . . . .
C00W C 0.61490(16) -0.16062(14) 0.22858(10) 0.0226(3) Uani 1 1 d . . . . .
H00I H 0.620889 -0.222506 0.177129 0.034 Uiso 1 1 calc GR . . . .
H00K H 0.555745 -0.217764 0.265316 0.034 Uiso 1 1 calc GR . . . .
H00Q H 0.716049 -0.101271 0.269149 0.034 Uiso 1 1 calc GR . . . .
C00X C -0.22896(15) 0.02448(15) 0.02609(9) 0.0234(3) Uani 1 1 d . . . . .
H00S H -0.212720 0.018360 -0.036921 0.028 Uiso 1 1 calc R . . . .
H00T H -0.314382 -0.062850 0.025344 0.028 Uiso 1 1 calc R . . . .
C00Y C 1.12661(15) 0.80271(14) 0.19982(10) 0.0245(3) Uani 1 1 d . . . . .
H00U H 1.129669 0.898879 0.210490 0.029 Uiso 1 1 calc R . . . .
H00V H 1.208757 0.805439 0.172577 0.029 Uiso 1 1 calc R . . . .
C011 C -0.26617(15) 0.15270(15) 0.04861(10) 0.0257(3) Uani 1 1 d . . . . .
H01A H -0.359261 0.141539 0.002034 0.031 Uiso 1 1 calc R . . . .
H01B H -0.282133 0.159497 0.111681 0.031 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
C00F O002 C00W 116.48(9) . . ?
C00A N004 C00B 111.86(10) . . ?
C00D N005 C00Y 122.32(11) . . ?
C00I N006 C011 117.19(10) . . ?
C00B C008 C00H 109.18(10) . . ?
C00E C008 C00B 120.21(11) . . ?
C00E C008 C00H 130.51(10) . . ?
C00M C009 C00H 121.29(10) . . ?
C00R C009 C00H 120.53(10) . . ?
C00R C009 C00M 117.84(11) . . ?
O001 C00A N004 125.88(11) . . ?
O001 C00A C00H 125.26(10) . . ?
N004 C00A C00H 108.86(9) . . ?
C008 C00B N004 109.38(10) . . ?
C00O C00B N004 128.84(11) . . ?
C00O C00B C008 121.77(11) . . ?
C00G C00C C00Q 122.84(11) . . ?
N005 C00D C00K 120.58(11) . . ?
N005 C00D C00N 120.79(11) . . ?
C00N C00D C00K 118.61(11) . . ?
C008 C00E C00F 118.85(11) . . ?
O002 C00F C00E 115.32(10) . . ?
O002 C00F C00J 124.09(11) . . ?
C00J C00F C00E 120.59(11) . . ?
C00C C00G C00H 122.14(10) . . ?
C00C C00G C00L 117.81(11) . . ?
C00L C00G C00H 119.77(10) . . ?
C008 C00H C009 109.54(9) . . ?
C008 C00H C00A 100.70(9) . . ?
C008 C00H C00G 114.60(10) . . ?
C009 C00H C00A 109.81(9) . . ?
C00G C00H C009 114.37(9) . . ?
C00G C00H C00A 106.83(9) . . ?
N006 C00I C00Q 121.13(11) . . ?
C00P C00I N006 119.77(11) . . ?
C00P C00I C00Q 119.02(11) . . ?
C00F C00J C00O 120.48(11) . . ?
C00D C00K C00T 119.53(11) . . ?
C00R C00K C00D 119.03(11) . . ?
C00R C00K C00T 121.43(11) . . ?
C00P C00L C00G 120.59(11) . . ?
C00N C00M C009 120.61(11) . . ?
C00M C00N C00D 121.19(11) . . ?
C00B C00O C00J 118.09(11) . . ?
C00L C00P C00I 121.18(11) . . ?
C00C C00Q C00I 118.54(11) . . ?
C00C C00Q C00V 120.64(11) . . ?
C00I C00Q C00V 120.77(11) . . ?
C00K C00R C009 122.73(11) . . ?
C00K C00T C00U 110.53(10) . . ?
C00Y C00U C00T 109.49(11) . . ?
C00Q C00V C00X 111.77(11) . . ?
C011 C00X C00V 110.47(11) . . ?
N005 C00Y C00U 110.56(10) . . ?
N006 C011 C00X 109.06(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00A 1.2307(14) . ?
O002 C00F 1.3728(14) . ?
O002 C00W 1.4312(15) . ?
N004 C00A 1.3478(15) . ?
N004 C00B 1.4064(15) . ?
N005 C00D 1.3801(16) . ?
N005 C00Y 1.4498(17) . ?
N006 C00I 1.4004(16) . ?
N006 C011 1.4623(18) . ?
C008 C00B 1.3947(16) . ?
C008 C00E 1.3743(16) . ?
C008 C00H 1.5249(15) . ?
C009 C00H 1.5308(16) . ?
C009 C00M 1.3967(16) . ?
C009 C00R 1.3916(17) . ?
C00A C00H 1.5562(15) . ?
C00B C00O 1.3783(17) . ?
C00C C00G 1.3868(17) . ?
C00C C00Q 1.3951(17) . ?
C00D C00K 1.4080(17) . ?
C00D C00N 1.4021(18) . ?
C00E C00F 1.4013(17) . ?
C00F C00J 1.3895(17) . ?
C00G C00H 1.5296(16) . ?
C00G C00L 1.3997(16) . ?
C00I C00P 1.3999(18) . ?
C00I C00Q 1.4047(17) . ?
C00J C00O 1.3987(17) . ?
C00K C00R 1.3890(17) . ?
C00K C00T 1.5128(17) . ?
C00L C00P 1.3818(18) . ?
C00M C00N 1.3881(17) . ?
C00Q C00V 1.5117(17) . ?
C00T C00U 1.5256(18) . ?
C00U C00Y 1.5182(18) . ?
C00V C00X 1.5259(17) . ?
C00X C011 1.5136(19) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.056 0.500 310.4 98.6 ?
