#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:49:41 +0300 (Fri, 06 May 2016) $
#$Revision: 182736 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/87/7038779.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_7038779
loop_
_publ_author_name
'Vijaykumar, Gonela'
'Mandal, Swadhin K.'
_publ_section_title
;
 An abnormal N-heterocyclic carbene based nickel complex for catalytic
 reduction of nitroarenes.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7421
_journal_page_last               7426
_journal_paper_doi               10.1039/c6dt00470a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C39 H44 Cl N2 Ni0.5'
_chemical_formula_sum            'C39 H44 Cl N2 Ni0.5'
_chemical_formula_weight         605.57
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-02-01 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                66.945(4)
_cell_angle_beta                 85.853(4)
_cell_angle_gamma                71.589(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4154(6)
_cell_length_b                   12.6234(5)
_cell_length_c                   15.3280(8)
_cell_measurement_reflns_used    7420
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.8310
_cell_measurement_theta_min      2.1870
_cell_volume                     1925.00(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega   -7.00   81.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000  -30.0000 88

  2 omega   65.00  104.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   57.0000 -150.0000 39

  3 omega   37.00  121.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  178.0000  120.0000 84

  4 omega   67.00   93.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   38.0000  120.0000 26

  5 omega  -44.00   62.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -77.0000   90.0000 106

  6 omega  -49.00   69.00   1.0000   16.6000
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -77.0000 -180.0000 118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0477007000
_diffrn_orient_matrix_UB_12      0.0047442000
_diffrn_orient_matrix_UB_13      -0.0322631000
_diffrn_orient_matrix_UB_21      -0.0368279000
_diffrn_orient_matrix_UB_22      -0.0030529000
_diffrn_orient_matrix_UB_23      -0.0337477000
_diffrn_orient_matrix_UB_31      -0.0259198000
_diffrn_orient_matrix_UB_32      0.0640559000
_diffrn_orient_matrix_UB_33      -0.0189274000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13758
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0610P)²+0.5281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                7097
_reflns_number_total             8387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00470a2.cif
_cod_data_source_block           gbnicl2b
_cod_depositor_comments          'Adding full bibliography for 7038779.cif.'
_cod_original_cell_volume        1925.00(15)
_cod_original_formula_sum        'C39 H44 Cl N2 Ni0.50'
_cod_database_code               7038779
_chemical_oxdiff_formula         'C H N Cl Ni'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C37(H37), C34(H34), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C6(H6), C17(H17), C23(H23), C26(H26), C25(H25), C24(H24), C32(H32),
 C31(H31), C30(H30), C20(H20), C8(H8), C7(H7), C18(H18), C21(H21), C19(H19)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C39(H39A,H39B,H39C), C15(H15A,H15B,H15C), C35(H35A,H35B,
 H35C), C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C38(H38A,H38B,H38C), C36(H36A,
 H36B,H36C)
;
_olex2_date_sample_data_collection 2014-10-25
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.5000 0.5000 0.5000 0.01216(9) Uani 1 d 2 S T P
Cl1 Cl 0.66332(4) 0.54845(4) 0.43575(3) 0.02137(11) Uani 1 d 1 . . .
N1 N 0.31799(12) 0.73474(12) 0.37129(9) 0.0132(3) Uani 1 d 1 . . .
N2 N 0.25462(13) 0.69194(12) 0.26315(9) 0.0139(3) Uani 1 d 1 . . .
C1 C 0.39464(15) 0.61616(15) 0.38758(11) 0.0143(3) Uani 1 d 1 . . .
C2 C 0.35615(15) 0.59281(15) 0.31588(12) 0.0150(3) Uani 1 d 1 . . .
C3 C 0.23220(15) 0.77790(15) 0.29852(11) 0.0145(3) Uani 1 d 1 . . .
C22 C 0.40763(16) 0.48567(16) 0.29127(13) 0.0187(4) Uani 1 d 1 . . .
C16 C 0.12478(16) 0.89068(15) 0.27137(11) 0.0163(3) Uani 1 d 1 . . .
C28 C 0.17594(15) 0.69512(15) 0.19119(12) 0.0164(3) Uani 1 d 1 . . .
C33 C 0.09532(16) 0.62545(17) 0.22093(13) 0.0210(4) Uani 1 d 1 . . .
C9 C 0.24758(16) 0.83088(15) 0.48585(12) 0.0165(3) Uani 1 d 1 . . .
C27 C 0.44144(18) 0.36944(16) 0.36303(14) 0.0235(4) Uani 1 d 1 . . .
H27 H 0.4307 0.3597 0.4261 0.028 Uiso 1 calc 1 R . .
C4 C 0.33045(15) 0.81238(14) 0.41738(12) 0.0146(3) Uani 1 d 1 . . .
C5 C 0.41401(16) 0.87849(15) 0.38173(12) 0.0176(3) Uani 1 d 1 . . .
C6 C 0.40653(17) 0.97043(16) 0.41244(14) 0.0221(4) Uani 1 d 1 . . .
H6 H 0.4604 1.0160 0.3898 0.027 Uiso 1 calc 1 R . .
C17 C 0.00727(17) 0.88639(16) 0.25701(12) 0.0203(4) Uani 1 d 1 . . .
H17 H -0.0019 0.8139 0.2612 0.024 Uiso 1 calc 1 R . .
C29 C 0.18077(16) 0.77043(17) 0.09607(12) 0.0206(4) Uani 1 d 1 . . .
C13 C 0.50580(17) 0.85815(16) 0.30799(13) 0.0213(4) Uani 1 d 1 . . .
H13 H 0.5125 0.7798 0.3061 0.026 Uiso 1 calc 1 R . .
C23 C 0.4263(2) 0.49698(18) 0.19789(14) 0.0315(5) Uani 1 d 1 . . .
H23 H 0.4054 0.5737 0.1493 0.038 Uiso 1 calc 1 R . .
C26 C 0.4909(2) 0.26865(17) 0.34060(16) 0.0320(5) Uani 1 d 1 . . .
H26 H 0.5128 0.1917 0.3890 0.038 Uiso 1 calc 1 R . .
C14 C 0.4598(2) 0.95731(18) 0.20853(14) 0.0297(4) Uani 1 d 1 . . .
H14A H 0.3833 0.9534 0.1898 0.045 Uiso 1 calc 1 GR . .
H14B H 0.5204 0.9449 0.1638 0.045 Uiso 1 calc 1 GR . .
H14C H 0.4469 1.0355 0.2100 0.045 Uiso 1 calc 1 GR . .
C39 C 0.2045(2) 0.9781(2) 0.02403(15) 0.0394(5) Uani 1 d 1 . . .
H39A H 0.1490 1.0007 -0.0289 0.059 Uiso 1 calc 1 GR . .
H39B H 0.2640 1.0212 0.0040 0.059 Uiso 1 calc 1 GR . .
H39C H 0.1585 0.9982 0.0734 0.059 Uiso 1 calc 1 GR . .
C37 C 0.27154(19) 0.84188(18) 0.06153(13) 0.0275(4) Uani 1 d 1 . . .
H37 H 0.3276 0.8207 0.1155 0.033 Uiso 1 calc 1 R . .
C25 C 0.5080(2) 0.28041(19) 0.24803(17) 0.0401(6) Uani 1 d 1 . . .
H25 H 0.5408 0.2121 0.2337 0.048 Uiso 1 calc 1 R . .
C34 C 0.09169(19) 0.54003(18) 0.32289(14) 0.0285(4) Uani 1 d 1 . . .
H34 H 0.1505 0.5467 0.3625 0.034 Uiso 1 calc 1 R . .
C24 C 0.4758(2) 0.3955(2) 0.17608(17) 0.0448(6) Uani 1 d 1 . . .
H24 H 0.4874 0.4045 0.1132 0.054 Uiso 1 calc 1 R . .
C32 C 0.01422(19) 0.6371(2) 0.15140(16) 0.0318(5) Uani 1 d 1 . . .
H32 H -0.0408 0.5924 0.1685 0.038 Uiso 1 calc 1 R . .
C31 C 0.0140(2) 0.7134(2) 0.05796(16) 0.0406(6) Uani 1 d 1 . . .
H31 H -0.0422 0.7211 0.0131 0.049 Uiso 1 calc 1 R . .
C15 C 0.63461(18) 0.85448(19) 0.33409(16) 0.0309(5) Uani 1 d 1 . . .
H15A H 0.6323 0.9337 0.3281 0.046 Uiso 1 calc 1 GR . .
H15B H 0.6929 0.8293 0.2921 0.046 Uiso 1 calc 1 GR . .
H15C H 0.6593 0.7981 0.3984 0.046 Uiso 1 calc 1 GR . .
C30 C 0.09646(19) 0.7783(2) 0.03051(14) 0.0326(5) Uani 1 d 1 . . .
H30 H 0.0960 0.8284 -0.0330 0.039 Uiso 1 calc 1 R . .
C35 C 0.1312(2) 0.4086(2) 0.3301(2) 0.0462(6) Uani 1 d 1 . . .
H35A H 0.0698 0.3983 0.2973 0.069 Uiso 1 calc 1 GR . .
H35B H 0.1395 0.3544 0.3957 0.069 Uiso 1 calc 1 GR . .
H35C H 0.2090 0.3908 0.3019 0.069 Uiso 1 calc 1 GR . .
C20 C 0.03085(18) 1.10355(16) 0.24377(13) 0.0236(4) Uani 1 d 1 . . .
H20 H 0.0391 1.1766 0.2389 0.028 Uiso 1 calc 1 R . .
C8 C 0.24457(17) 0.92398(16) 0.51450(13) 0.0211(4) Uani 1 d 1 . . .
H8 H 0.1907 0.9382 0.5601 0.025 Uiso 1 calc 1 R . .
C7 C 0.32063(18) 0.99558(16) 0.47595(14) 0.0236(4) Uani 1 d 1 . . .
H7 H 0.3140 1.0604 0.4927 0.028 Uiso 1 calc 1 R . .
C18 C -0.09616(17) 0.98845(17) 0.23653(13) 0.0241(4) Uani 1 d 1 . . .
H18 H -0.1736 0.9838 0.2270 0.029 Uiso 1 calc 1 R . .
C12 C 0.19556(19) 0.68349(17) 0.63547(13) 0.0257(4) Uani 1 d 1 . . .
H12A H 0.2807 0.6341 0.6451 0.038 Uiso 1 calc 1 GR . .
H12B H 0.1440 0.6327 0.6618 0.038 Uiso 1 calc 1 GR . .
H12C H 0.1829 0.7390 0.6663 0.038 Uiso 1 calc 1 GR . .
C11 C 0.02601(17) 0.83366(18) 0.51126(14) 0.0252(4) Uani 1 d 1 . . .
H11A H 0.0099 0.8843 0.5467 0.038 Uiso 1 calc 1 GR . .
H11B H -0.0259 0.7826 0.5313 0.038 Uiso 1 calc 1 GR . .
H11C H 0.0088 0.8835 0.4448 0.038 Uiso 1 calc 1 GR . .
C21 C 0.13540(17) 1.00129(15) 0.26470(12) 0.0196(4) Uani 1 d 1 . . .
H21 H 0.2125 1.0066 0.2743 0.024 Uiso 1 calc 1 R . .
C19 C -0.08476(18) 1.09703(17) 0.23028(13) 0.0242(4) Uani 1 d 1 . . .
H19 H -0.1543 1.1651 0.2171 0.029 Uiso 1 calc 1 R . .
C10 C 0.16218(17) 0.75471(16) 0.52894(13) 0.0197(4) Uani 1 d 1 . . .
H10 H 0.1745 0.6967 0.4988 0.024 Uiso 1 calc 1 R . .
C38 C 0.3498(2) 0.8098(2) -0.01614(15) 0.0379(5) Uani 1 d 1 . . .
H38A H 0.3921 0.7242 0.0078 0.057 Uiso 1 calc 1 GR . .
H38B H 0.4092 0.8530 -0.0341 0.057 Uiso 1 calc 1 GR . .
H38C H 0.2968 0.8324 -0.0706 0.057 Uiso 1 calc 1 GR . .
C36 C -0.0373(2) 0.5718(2) 0.36110(17) 0.0406(5) Uani 1 d 1 . . .
H36A H -0.0565 0.6492 0.3655 0.061 Uiso 1 calc 1 GR . .
H36B H -0.0383 0.5110 0.4229 0.061 Uiso 1 calc 1 GR . .
H36C H -0.0976 0.5751 0.3188 0.061 Uiso 1 calc 1 GR . .
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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
Cl1 Ni1 Cl1 179.999(2) . 2_666
C1 Ni1 Cl1 91.92(5) . .
C1 Ni1 Cl1 88.08(5) . 2_666
C1 Ni1 Cl1 91.92(5) 2_666 2_666
C1 Ni1 Cl1 88.08(5) 2_666 .
C1 Ni1 C1 179.999(2) . 2_666
C1 N1 C4 126.97(13) . .
C3 N1 C1 112.08(13) . .
C3 N1 C4 120.70(13) . .
C2 N2 C28 126.01(13) . .
C3 N2 C2 108.78(13) . .
C3 N2 C28 124.71(14) . .
N1 C1 Ni1 127.96(12) . .
C2 C1 Ni1 127.22(12) . .
C2 C1 N1 103.34(14) . .
N2 C2 C22 121.89(14) . .
C1 C2 N2 109.11(14) . .
C1 C2 C22 128.99(15) . .
N1 C3 C16 126.70(15) . .
N2 C3 N1 106.53(14) . .
N2 C3 C16 126.34(15) . .
C27 C22 C2 119.92(16) . .
C23 C22 C2 121.69(16) . .
C23 C22 C27 118.37(17) . .
C17 C16 C3 119.53(15) . .
C17 C16 C21 118.01(16) . .
C21 C16 C3 122.36(16) . .
C33 C28 N2 118.04(15) . .
C33 C28 C29 123.04(16) . .
C29 C28 N2 118.89(15) . .
C28 C33 C34 123.91(16) . .
C32 C33 C28 116.91(17) . .
C32 C33 C34 119.18(17) . .
C4 C9 C10 122.77(15) . .
C8 C9 C4 117.55(16) . .
C8 C9 C10 119.68(16) . .
C26 C27 C22 120.26(19) . .
C9 C4 N1 118.81(15) . .
C9 C4 C5 122.50(15) . .
C5 C4 N1 118.09(15) . .
C4 C5 C13 123.00(15) . .
C6 C5 C4 117.36(16) . .
C6 C5 C13 119.55(16) . .
C7 C6 C5 121.41(17) . .
C18 C17 C16 121.13(17) . .
C28 C29 C37 123.96(16) . .
C30 C29 C28 116.89(17) . .
C30 C29 C37 119.14(17) . .
C5 C13 C14 110.80(15) . .
C5 C13 C15 111.47(16) . .
C15 C13 C14 109.92(16) . .
C24 C23 C22 120.96(19) . .
C25 C26 C27 121.07(19) . .
C29 C37 C39 111.11(17) . .
C29 C37 C38 111.40(17) . .
C39 C37 C38 109.72(16) . .
C26 C25 C24 119.25(19) . .
C33 C34 C35 110.06(18) . .
C33 C34 C36 111.91(17) . .
C36 C34 C35 109.62(18) . .
C23 C24 C25 120.1(2) . .
C31 C32 C33 121.30(19) . .
C30 C31 C32 120.44(19) . .
C31 C30 C29 121.36(19) . .
C19 C20 C21 120.57(17) . .
C7 C8 C9 121.00(17) . .
C6 C7 C8 119.94(16) . .
C19 C18 C17 120.43(18) . .
C20 C21 C16 120.43(17) . .
C20 C19 C18 119.44(17) . .
C9 C10 C12 109.79(15) . .
C9 C10 C11 111.31(14) . .
C12 C10 C11 110.63(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 Cl1 2.1915(4) .
Ni1 Cl1 2.1916(4) 2_666
Ni1 C1 1.9424(16) 2_666
Ni1 C1 1.9423(16) .
N1 C1 1.407(2) .
N1 C3 1.358(2) .
N1 C4 1.458(2) .
N2 C2 1.411(2) .
N2 C3 1.342(2) .
N2 C28 1.453(2) .
C1 C2 1.376(2) .
C2 C22 1.477(2) .
C3 C16 1.487(2) .
C22 C27 1.397(3) .
C22 C23 1.389(3) .
C16 C17 1.396(2) .
C16 C21 1.403(2) .
C28 C33 1.402(2) .
C28 C29 1.403(2) .
C33 C34 1.519(3) .
C33 C32 1.396(3) .
C9 C4 1.400(2) .
C9 C8 1.397(2) .
C9 C10 1.521(2) .
C27 C26 1.384(3) .
C4 C5 1.405(2) .
C5 C6 1.391(2) .
C5 C13 1.526(2) .
C6 C7 1.385(3) .
C17 C18 1.389(2) .
C29 C37 1.518(3) .
C29 C30 1.396(3) .
C13 C14 1.540(3) .
C13 C15 1.534(3) .
C23 C24 1.387(3) .
C26 C25 1.374(3) .
C39 C37 1.527(3) .
C37 C38 1.541(3) .
C25 C24 1.389(3) .
C34 C35 1.536(3) .
C34 C36 1.535(3) .
C32 C31 1.378(3) .
C31 C30 1.376(3) .
C20 C21 1.397(2) .
C20 C19 1.383(3) .
C8 C7 1.387(3) .
C18 C19 1.383(3) .
C12 C10 1.531(2) .
C11 C10 1.534(3) .
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
1 0.338 0.162 0.000 432.0 68.0
