#------------------------------------------------------------------------------
#$Date: 2022-05-12 01:57:08 +0300 (Thu, 12 May 2022) $
#$Revision: 275351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710248.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_7710248
loop_
_publ_author_name
'Qi, Siming'
'Ge, Fei'
'Han, Xiao'
'Cheng, Puxin'
'Shi, Rongchao'
'Liu, Chao'
'Zheng, Yongshen'
'Xin, Mingyang'
'Xu, Jialiang'
_publ_section_title
;
 0D Chiral Hybrid Indium(III) Halides for Second Harmonic Generation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00925K
_journal_year                    2022
_chemical_absolute_configuration rm
_chemical_formula_moiety         'Cl6 In, 3(Cl), 6(C9 H14 N)'
_chemical_formula_sum            'C54 H84 Cl9 In N6'
_chemical_formula_weight         1251.14
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-25
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-03-26 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   17.05090(10)
_cell_length_b                   17.05090(10)
_cell_length_c                   39.5214(4)
_cell_measurement_reflns_used    36540
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.1850
_cell_measurement_theta_min      3.1730
_cell_volume                     9950.79(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  80.00   0.50    0.50    --    0.00  82.00-180.00   96
  2  ω    -35.00  20.00   0.50    0.50    --    0.00  82.00-180.00  110
  3  ω    -66.00  40.00   0.50    0.50    --    0.00 -77.00  90.00  212
  4  ω     59.00 188.00   0.50    0.68    --   98.20  45.00   0.00  258
  5  ω     78.00 187.00   0.50    0.68    --   98.20  45.00  30.00  218
  6  ω     11.00  54.00   0.50    0.68    --   98.20 -45.00 -30.00   86
  7  ω     84.00 133.00   0.50    0.68    --   98.20  77.00 -90.00   98
  8  ω     14.00 141.00   0.50    0.68    --   98.20 -82.00-180.00  254
  9  ω     60.00 138.00   0.50    0.68    --   98.20 -45.00 -30.00  156
 10  ω     47.00 153.00   0.50    0.68    --   98.20  30.00-120.00  212
 11  ω    142.00 167.00   0.50    0.68    --   98.20 -15.00-150.00   50
 12  ω     12.00  48.00   0.50    0.68    --   98.20 -61.00 -60.00   72
 13  ω     76.00 101.00   0.50    0.68    --   98.20 -61.00 -60.00   50
 14  ω     15.00  85.00   0.50    0.68    --   98.20 -15.00-150.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0838361000
_diffrn_orient_matrix_UB_12      -0.0245313000
_diffrn_orient_matrix_UB_13      -0.0219276000
_diffrn_orient_matrix_UB_21      -0.0547236000
_diffrn_orient_matrix_UB_22      -0.0077709000
_diffrn_orient_matrix_UB_23      0.0320904000
_diffrn_orient_matrix_UB_31      0.0293035000
_diffrn_orient_matrix_UB_32      0.1011525000
_diffrn_orient_matrix_UB_33      -0.0028582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            67549
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.608
_diffrn_reflns_theta_min         2.993
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    6.458
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 5196 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         13247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0601P)²+3.1625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                12481
_reflns_number_total             13247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00925k2.cif
_cod_data_source_block           R-MPEA-InCl
_cod_original_cell_volume        9950.79(15)
_cod_database_code               7710248
_shelx_shelxl_version_number     2018/3
_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   0.358
_shelx_estimated_absorpt_t_min   0.247
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C21(H21), C48(H48), C39(H39), C2(H2), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C19(H19A,H19B), C28(H28A,H28B), C10(H10A,H10B), C46(H46A,
 H46B), C1(H1D,H1E)
2.c Aromatic/amide H refined with riding coordinates:
 C32(H32), C23(H23), C9(H9), C18(H18), C14(H14), C33(H33), C17(H17), C24(H24),
 C15(H15), C41(H41), C25(H25), C27(H27), C7(H7), C16(H16), C8(H8), C6(H6),
 C54(H54), C50(H50), C26(H26), C34(H34), C43(H43), C5(H5), C42(H42), C45(H45),
 C53(H53), C52(H52), C36(H36), C51(H51), C44(H44), C35(H35)
2.d Idealised Me refined as rotating group:
 N6(H6A,H6B,H6C), N4(H4A,H4B,H4C), N5(H5A,H5B,H5C), N1(H1A,H1B,H1C), N2(H2A,
 H2B,H2C), N3(H3D,H3E,H3F), C38(H38A,H38B,H38C), C11(H11A,H11B,H11C), C29(H29A,
 H29B,H29C), C20(H20A,H20B,H20C), C47(H47A,H47B,H47C), C3(H3A,H3B,H3C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.978
_oxdiff_exptl_absorpt_empirical_full_min 0.552
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
In1 In 0.33796(2) -0.02874(2) 0.32519(2) 0.02290(8) Uani 1 1 d . . . . .
Cl9 Cl 0.41388(7) -0.09437(7) 0.35974(2) 0.02720(19) Uani 1 1 d . . . . .
Cl3 Cl 0.000000 -0.07073(8) 0.333333 0.0287(3) Uani 1 2 d S T P . .
Cl8 Cl 0.19804(6) -0.10753(7) 0.36117(2) 0.02710(19) Uani 1 1 d . . . . .
Cl10 Cl 0.39812(7) 0.10794(6) 0.36250(2) 0.02798(19) Uani 1 1 d . . . . .
Cl5 Cl 0.47816(6) 0.04960(7) 0.28906(2) 0.0294(2) Uani 1 1 d . . . . .
Cl2 Cl -0.36970(7) -0.69723(6) 0.33643(3) 0.0314(2) Uani 1 1 d . . . . .
Cl7 Cl 0.27582(7) -0.16598(6) 0.28664(2) 0.0288(2) Uani 1 1 d . . . . .
Cl6 Cl 0.26073(7) 0.03323(7) 0.28894(2) 0.0294(2) Uani 1 1 d . . . . .
Cl1 Cl -0.32965(7) -0.03007(7) 0.33259(3) 0.0311(2) Uani 1 1 d . . . . .
Cl4 Cl 0.000000 -0.36971(8) 0.333333 0.0316(3) Uani 1 2 d S T P . .
N6 N 0.0766(2) -0.1795(2) 0.29323(8) 0.0302(8) Uani 1 1 d . . . . .
H6A H 0.132572 -0.168497 0.289213 0.036 Uiso 1 1 calc R U . . .
H6B H 0.044065 -0.234364 0.302321 0.036 Uiso 1 1 calc R U . . .
H6C H 0.078589 -0.138189 0.307499 0.036 Uiso 1 1 calc R U . . .
N4 N 0.2203(2) -0.2287(2) 0.03891(8) 0.0298(7) Uani 1 1 d . . . . .
H4A H 0.229647 -0.173508 0.043438 0.036 Uiso 1 1 calc R U . . .
H4B H 0.164962 -0.262542 0.030400 0.036 Uiso 1 1 calc R U . . .
H4C H 0.261131 -0.224697 0.023941 0.036 Uiso 1 1 calc R U . . .
N5 N -0.1138(2) -0.5061(3) 0.02599(9) 0.0313(7) Uani 1 1 d . . . . .
H5A H -0.089635 -0.534707 0.015122 0.038 Uiso 1 1 calc R U . . .
H5B H -0.083453 -0.447530 0.020684 0.038 Uiso 1 1 calc R U . . .
H5C H -0.171483 -0.529629 0.019943 0.038 Uiso 1 1 calc R U . . .
N1 N -0.1877(2) -0.0996(3) 0.30710(9) 0.0334(8) Uani 1 1 d . . . . .
H1A H -0.216030 -0.154995 0.315984 0.040 Uiso 1 1 calc R U . . .
H1B H -0.215549 -0.069715 0.313491 0.040 Uiso 1 1 calc R U . . .
H1C H -0.130562 -0.070171 0.314302 0.040 Uiso 1 1 calc R U . . .
N2 N -0.5169(2) -0.1421(2) 0.29027(8) 0.0301(7) Uani 1 1 d . . . . .
H2A H -0.559753 -0.184418 0.303307 0.036 Uiso 1 1 calc R U . . .
H2B H -0.529276 -0.097920 0.286649 0.036 Uiso 1 1 calc R U . . .
H2C H -0.463506 -0.119672 0.300534 0.036 Uiso 1 1 calc R U . . .
N3 N -0.2159(2) -0.5068(2) 0.31129(9) 0.0303(7) Uani 1 1 d . . . . .
H3D H -0.243879 -0.477268 0.318104 0.036 Uiso 1 1 calc R U . . .
H3E H -0.158966 -0.477894 0.318631 0.036 Uiso 1 1 calc R U . . .
H3F H -0.244518 -0.562747 0.319646 0.036 Uiso 1 1 calc R U . . .
C32 C 0.1363(4) -0.4473(3) 0.11845(12) 0.0411(11) Uani 1 1 d . . . . .
H32 H 0.112651 -0.477409 0.098114 0.049 Uiso 1 1 calc R U . . .
C37 C 0.0340(3) -0.1754(3) 0.26084(10) 0.0318(9) Uani 1 1 d . . . . .
H37A H 0.078944 -0.125957 0.247269 0.038 Uiso 1 1 calc R U . . .
H37B H -0.014083 -0.162427 0.265830 0.038 Uiso 1 1 calc R U . . .
C12 C -0.1289(3) -0.4551(3) 0.08409(11) 0.0346(9) Uani 1 1 d . . . . .
H12 H -0.085208 -0.392593 0.077760 0.042 Uiso 1 1 calc R U . . .
C19 C -0.2167(3) -0.5108(3) 0.27379(11) 0.0325(9) Uani 1 1 d . . . . .
H19A H -0.202902 -0.452412 0.264728 0.039 Uiso 1 1 calc R U . . .
H19B H -0.276885 -0.555345 0.266141 0.039 Uiso 1 1 calc R U . . .
C13 C -0.2234(3) -0.4687(3) 0.07892(10) 0.0323(9) Uani 1 1 d . . . . .
C28 C 0.2289(3) -0.2709(3) 0.07059(11) 0.0343(9) Uani 1 1 d . . . . .
H28A H 0.279419 -0.225689 0.083729 0.041 Uiso 1 1 calc R U . . .
H28B H 0.241846 -0.318619 0.064888 0.041 Uiso 1 1 calc R U . . .
C10 C -0.1082(3) -0.5169(3) 0.06322(11) 0.0343(9) Uani 1 1 d . . . . .
H10A H -0.047724 -0.504775 0.068765 0.041 Uiso 1 1 calc R U . . .
H10B H -0.150397 -0.579170 0.069347 0.041 Uiso 1 1 calc R U . . .
C23 C -0.1168(4) -0.6260(4) 0.30305(13) 0.0438(11) Uani 1 1 d . . . . .
H23 H -0.070595 -0.571242 0.311421 0.053 Uiso 1 1 calc R U . . .
C9 C -0.4225(4) -0.2606(4) 0.21162(13) 0.0429(11) Uani 1 1 d . . . . .
H9 H -0.425623 -0.284692 0.233021 0.051 Uiso 1 1 calc R U . . .
C21 C -0.1484(3) -0.5357(3) 0.26029(10) 0.0317(9) Uani 1 1 d . . . . .
H21 H -0.088407 -0.488796 0.267949 0.038 Uiso 1 1 calc R U . . .
C18 C -0.2974(3) -0.5529(4) 0.07218(12) 0.0387(10) Uani 1 1 d . . . . .
H18 H -0.289056 -0.602567 0.069824 0.046 Uiso 1 1 calc R U . . .
C40 C -0.0496(4) -0.2488(4) 0.20926(11) 0.0423(11) Uani 1 1 d . . . . .
C49 C -0.0602(3) 0.0529(3) 0.26276(11) 0.0325(9) Uani 1 1 d . . . . .
C22 C -0.1657(3) -0.6250(3) 0.27529(11) 0.0340(9) Uani 1 1 d . . . . .
C48 C -0.1564(3) -0.0150(3) 0.25245(11) 0.0370(10) Uani 1 1 d . . . . .
H48 H -0.195598 0.008343 0.260084 0.044 Uiso 1 1 calc R U . . .
C39 C -0.0053(3) -0.2629(3) 0.24020(11) 0.0342(9) Uani 1 1 d . . . . .
H39 H -0.053064 -0.311363 0.253765 0.041 Uiso 1 1 calc R U . . .
C14 C -0.2375(4) -0.3958(4) 0.08228(15) 0.0516(13) Uani 1 1 d . . . . .
H14 H -0.188639 -0.338312 0.086333 0.062 Uiso 1 1 calc R U . . .
C2 C -0.4222(3) -0.1298(3) 0.24019(12) 0.0382(10) Uani 1 1 d . . . . .
H2 H -0.377502 -0.129817 0.255756 0.046 Uiso 1 1 calc R U . . .
C46 C -0.1891(3) -0.1063(3) 0.26931(11) 0.0366(10) Uani 1 1 d . . . . .
H46A H -0.250334 -0.148104 0.261867 0.044 Uiso 1 1 calc R U . . .
H46B H -0.150772 -0.130359 0.262281 0.044 Uiso 1 1 calc R U . . .
C1 C -0.5140(3) -0.1831(3) 0.25727(11) 0.0372(10) Uani 1 1 d . . . . .
H1D H -0.560274 -0.185146 0.242416 0.045 Uiso 1 1 calc R U . . .
H1E H -0.527306 -0.244743 0.261019 0.045 Uiso 1 1 calc R U . . .
C31 C 0.1567(4) -0.3585(4) 0.12195(11) 0.0446(11) Uani 1 1 d . . . . .
C38 C 0.0650(4) -0.2897(4) 0.23259(14) 0.0468(12) Uani 1 1 d . . . . .
H38A H 0.115366 -0.240892 0.221088 0.070 Uiso 1 1 calc R U . . .
H38B H 0.038836 -0.342590 0.218471 0.070 Uiso 1 1 calc R U . . .
H38C H 0.085487 -0.302582 0.253368 0.070 Uiso 1 1 calc R U . . .
C11 C -0.1137(4) -0.4670(4) 0.12132(13) 0.0511(13) Uani 1 1 d . . . . .
H11A H -0.119952 -0.423317 0.134624 0.077 Uiso 1 1 calc R U . . .
H11B H -0.053882 -0.458111 0.124247 0.077 Uiso 1 1 calc R U . . .
H11C H -0.157592 -0.526935 0.128526 0.077 Uiso 1 1 calc R U . . .
C4 C -0.4211(4) -0.1798(3) 0.20845(12) 0.0419(11) Uani 1 1 d . . . . .
C29 C 0.1167(4) -0.2411(4) 0.10149(14) 0.0519(13) Uani 1 1 d . . . . .
H29A H 0.166005 -0.191863 0.113228 0.078 Uiso 1 1 calc R U . . .
H29B H 0.064429 -0.268654 0.115915 0.078 Uiso 1 1 calc R U . . .
H29C H 0.102904 -0.218765 0.081391 0.078 Uiso 1 1 calc R U . . .
C33 C 0.1507(4) -0.4924(4) 0.14493(14) 0.0518(13) Uani 1 1 d . . . . .
H33 H 0.135693 -0.552489 0.142262 0.062 Uiso 1 1 calc R U . . .
C20 C -0.1486(5) -0.5318(4) 0.22182(12) 0.0527(13) Uani 1 1 d . . . . .
H20A H -0.206530 -0.577398 0.213430 0.079 Uiso 1 1 calc R U . . .
H20B H -0.102246 -0.542462 0.213037 0.079 Uiso 1 1 calc R U . . .
H20C H -0.137159 -0.473179 0.214718 0.079 Uiso 1 1 calc R U . . .
C17 C -0.3840(4) -0.5649(4) 0.06886(13) 0.0512(13) Uani 1 1 d . . . . .
H17 H -0.432661 -0.621781 0.063752 0.061 Uiso 1 1 calc R U . . .
C24 C -0.1342(4) -0.7058(4) 0.31884(17) 0.0600(16) Uani 1 1 d . . . . .
H24 H -0.100121 -0.704354 0.337437 0.072 Uiso 1 1 calc R U . . .
C15 C -0.3245(5) -0.4081(5) 0.07964(18) 0.0687(18) Uani 1 1 d . . . . .
H15 H -0.333467 -0.358963 0.082276 0.082 Uiso 1 1 calc R U . . .
C30 C 0.1430(4) -0.3104(3) 0.09197(11) 0.0382(10) Uani 1 1 d . . . . .
H30 H 0.093688 -0.356654 0.078252 0.046 Uiso 1 1 calc R U . . .
C41 C -0.1370(4) -0.2650(4) 0.21138(16) 0.0535(14) Uani 1 1 d . . . . .
H41 H -0.169660 -0.288254 0.231281 0.064 Uiso 1 1 calc R U . . .
C25 C -0.2009(5) -0.7851(4) 0.30699(17) 0.0605(17) Uani 1 1 d . . . . .
H25 H -0.212090 -0.838840 0.317254 0.073 Uiso 1 1 calc R U . . .
C27 C -0.2359(4) -0.7069(3) 0.26415(15) 0.0508(13) Uani 1 1 d . . . . .
H27 H -0.272079 -0.708574 0.246236 0.061 Uiso 1 1 calc R U . . .
C7 C -0.4124(5) -0.2723(5) 0.15179(15) 0.0693(18) Uani 1 1 d . . . . .
H7 H -0.409057 -0.303071 0.132909 0.083 Uiso 1 1 calc R U . . .
C16 C -0.3972(4) -0.4928(5) 0.07313(17) 0.0665(18) Uani 1 1 d . . . . .
H16 H -0.455245 -0.500880 0.071647 0.080 Uiso 1 1 calc R U . . .
C8 C -0.4193(4) -0.3071(4) 0.18307(15) 0.0527(13) Uani 1 1 d . . . . .
H8 H -0.422009 -0.362649 0.185610 0.063 Uiso 1 1 calc R U . . .
C47 C -0.1665(4) -0.0269(4) 0.21388(13) 0.0640(17) Uani 1 1 d . . . . .
H47A H -0.151576 0.029831 0.203537 0.096 Uiso 1 1 calc R U . . .
H47B H -0.227849 -0.071248 0.208420 0.096 Uiso 1 1 calc R U . . .
H47C H -0.126384 -0.046761 0.205591 0.096 Uiso 1 1 calc R U . . .
C6 C -0.4105(6) -0.1917(5) 0.14806(15) 0.086(3) Uani 1 1 d . . . . .
H6 H -0.403810 -0.166635 0.126628 0.103 Uiso 1 1 calc R U . . .
C54 C 0.0106(3) 0.0396(4) 0.25364(17) 0.0557(15) Uani 1 1 d . . . . .
H54 H -0.000918 -0.010097 0.240400 0.067 Uiso 1 1 calc R U . . .
C50 C -0.0418(5) 0.1262(4) 0.28182(16) 0.072(2) Uani 1 1 d . . . . .
H50 H -0.087675 0.137952 0.287801 0.087 Uiso 1 1 calc R U . . .
C3 C -0.3955(5) -0.0311(4) 0.23447(15) 0.0578(15) Uani 1 1 d . . . . .
H3A H -0.441172 -0.028360 0.221188 0.087 Uiso 1 1 calc R U . . .
H3B H -0.338636 -0.000652 0.222727 0.087 Uiso 1 1 calc R U . . .
H3C H -0.389815 -0.002261 0.255904 0.087 Uiso 1 1 calc R U . . .
C26 C -0.2527(5) -0.7880(4) 0.27994(18) 0.0676(19) Uani 1 1 d . . . . .
H26 H -0.298873 -0.843408 0.272038 0.081 Uiso 1 1 calc R U . . .
C34 C 0.1866(6) -0.4493(5) 0.17466(15) 0.076(2) Uani 1 1 d . . . . .
H34 H 0.197712 -0.478774 0.192199 0.091 Uiso 1 1 calc R U . . .
C43 C -0.1306(6) -0.2147(6) 0.15469(16) 0.080(2) Uani 1 1 d . . . . .
H43 H -0.157228 -0.203291 0.136233 0.097 Uiso 1 1 calc R U . . .
C5 C -0.4183(6) -0.1469(4) 0.17615(14) 0.072(2) Uani 1 1 d . . . . .
H5 H -0.421676 -0.094556 0.173210 0.086 Uiso 1 1 calc R U . . .
C42 C -0.1773(5) -0.2469(5) 0.1840(2) 0.0701(19) Uani 1 1 d . . . . .
H42 H -0.236005 -0.256987 0.185796 0.084 Uiso 1 1 calc R U . . .
C45 C -0.0049(7) -0.2167(9) 0.17971(16) 0.115(4) Uani 1 1 d . . . . .
H45 H 0.053938 -0.206205 0.177533 0.138 Uiso 1 1 calc R U . . .
C53 C 0.0967(4) 0.0981(6) 0.2637(2) 0.096(3) Uani 1 1 d . . . . .
H53 H 0.143416 0.088387 0.257014 0.116 Uiso 1 1 calc R U . . .
C52 C 0.1152(6) 0.1700(8) 0.2832(2) 0.122(5) Uani 1 1 d . . . . .
H52 H 0.174172 0.209345 0.290283 0.146 Uiso 1 1 calc R U . . .
C36 C 0.1918(7) -0.3157(5) 0.15225(15) 0.082(2) Uani 1 1 d . . . . .
H36 H 0.205792 -0.255990 0.155128 0.099 Uiso 1 1 calc R U . . .
C51 C 0.0481(8) 0.1843(6) 0.29241(19) 0.117(4) Uani 1 1 d . . . . .
H51 H 0.060895 0.233631 0.306098 0.140 Uiso 1 1 calc R U . . .
C44 C -0.0457(8) -0.1993(10) 0.15260(17) 0.139(6) Uani 1 1 d . . . . .
H44 H -0.013413 -0.176588 0.132592 0.167 Uiso 1 1 calc R U . . .
C35 C 0.2064(8) -0.3600(6) 0.17831(17) 0.104(4) Uani 1 1 d . . . . .
H35 H 0.229894 -0.329957 0.198672 0.125 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 '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'
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
Cl9 In1 Cl8 90.99(3) . . ?
Cl9 In1 Cl10 91.84(3) . . ?
Cl9 In1 Cl5 88.88(3) . . ?
Cl9 In1 Cl7 89.20(3) . . ?
Cl9 In1 Cl6 178.03(3) . . ?
Cl8 In1 Cl5 179.75(4) . . ?
Cl8 In1 Cl7 89.98(3) . . ?
Cl10 In1 Cl8 90.11(3) . . ?
Cl10 In1 Cl5 90.10(3) . . ?
Cl10 In1 Cl7 178.96(3) . . ?
Cl10 In1 Cl6 90.08(3) . . ?
Cl5 In1 Cl7 89.81(3) . . ?
Cl6 In1 Cl8 89.45(3) . . ?
Cl6 In1 Cl5 90.68(3) . . ?
Cl6 In1 Cl7 88.89(3) . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C37 N6 H6A 109.5 . . ?
C37 N6 H6B 109.5 . . ?
C37 N6 H6C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C28 N4 H4A 109.5 . . ?
C28 N4 H4B 109.5 . . ?
C28 N4 H4C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C10 N5 H5A 109.5 . . ?
C10 N5 H5B 109.5 . . ?
C10 N5 H5C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C46 N1 H1A 109.5 . . ?
C46 N1 H1B 109.5 . . ?
C46 N1 H1C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C1 N2 H2A 109.5 . . ?
C1 N2 H2B 109.5 . . ?
C1 N2 H2C 109.5 . . ?
H3D N3 H3E 109.5 . . ?
H3D N3 H3F 109.5 . . ?
H3E N3 H3F 109.5 . . ?
C19 N3 H3D 109.5 . . ?
C19 N3 H3E 109.5 . . ?
C19 N3 H3F 109.5 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(5) . . ?
C33 C32 H32 119.6 . . ?
N6 C37 H37A 108.9 . . ?
N6 C37 H37B 108.9 . . ?
N6 C37 C39 113.5(4) . . ?
H37A C37 H37B 107.7 . . ?
C39 C37 H37A 108.9 . . ?
C39 C37 H37B 108.9 . . ?
C13 C12 H12 107.6 . . ?
C13 C12 C11 110.3(4) . . ?
C10 C12 H12 107.6 . . ?
C10 C12 C13 114.8(4) . . ?
C10 C12 C11 108.6(4) . . ?
C11 C12 H12 107.6 . . ?
N3 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
N3 C19 C21 111.9(3) . . ?
H19A C19 H19B 107.9 . . ?
C21 C19 H19A 109.2 . . ?
C21 C19 H19B 109.2 . . ?
C18 C13 C12 122.0(4) . . ?
C18 C13 C14 118.2(5) . . ?
C14 C13 C12 119.7(5) . . ?
N4 C28 H28A 109.2 . . ?
N4 C28 H28B 109.2 . . ?
N4 C28 C30 112.0(4) . . ?
H28A C28 H28B 107.9 . . ?
C30 C28 H28A 109.2 . . ?
C30 C28 H28B 109.2 . . ?
N5 C10 C12 113.6(4) . . ?
N5 C10 H10A 108.8 . . ?
N5 C10 H10B 108.8 . . ?
C12 C10 H10A 108.8 . . ?
C12 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.3(6) . . ?
C24 C23 H23 118.9 . . ?
C4 C9 H9 119.6 . . ?
C4 C9 C8 120.7(5) . . ?
C8 C9 H9 119.6 . . ?
C19 C21 H21 107.3 . . ?
C19 C21 C20 108.7(4) . . ?
C22 C21 C19 110.5(4) . . ?
C22 C21 H21 107.3 . . ?
C22 C21 C20 115.4(4) . . ?
C20 C21 H21 107.3 . . ?
C13 C18 H18 119.3 . . ?
C13 C18 C17 121.3(5) . . ?
C17 C18 H18 119.3 . . ?
C41 C40 C39 119.6(5) . . ?
C45 C40 C39 122.3(5) . . ?
C45 C40 C41 118.0(5) . . ?
C54 C49 C48 120.4(5) . . ?
C50 C49 C48 121.1(5) . . ?
C50 C49 C54 118.5(6) . . ?
C23 C22 C21 120.4(4) . . ?
C27 C22 C23 117.6(5) . . ?
C27 C22 C21 121.7(5) . . ?
C49 C48 H48 107.8 . . ?
C49 C48 C46 111.5(4) . . ?
C49 C48 C47 112.0(4) . . ?
C46 C48 H48 107.8 . . ?
C46 C48 C47 109.8(4) . . ?
C47 C48 H48 107.8 . . ?
C37 C39 H39 107.7 . . ?
C40 C39 C37 106.6(4) . . ?
C40 C39 H39 107.7 . . ?
C38 C39 C37 112.0(4) . . ?
C38 C39 C40 114.9(4) . . ?
C38 C39 H39 107.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C1 C2 H2 106.9 . . ?
C1 C2 C4 109.2(4) . . ?
C1 C2 C3 112.1(4) . . ?
C4 C2 H2 106.9 . . ?
C4 C2 C3 114.5(4) . . ?
C3 C2 H2 106.9 . . ?
N1 C46 C48 112.1(4) . . ?
N1 C46 H46A 109.2 . . ?
N1 C46 H46B 109.2 . . ?
C48 C46 H46A 109.2 . . ?
C48 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
N2 C1 C2 112.0(4) . . ?
N2 C1 H1D 109.2 . . ?
N2 C1 H1E 109.2 . . ?
C2 C1 H1D 109.2 . . ?
C2 C1 H1E 109.2 . . ?
H1D C1 H1E 107.9 . . ?
C32 C31 C30 119.4(4) . . ?
C36 C31 C32 118.2(5) . . ?
C36 C31 C30 122.4(5) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C4 C2 119.2(4) . . ?
C9 C4 C5 118.0(5) . . ?
C5 C4 C2 122.8(5) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(6) . . ?
C34 C33 H33 119.7 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 H17 120.1 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.3(6) . . ?
C25 C24 H24 120.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.9 . . ?
C28 C30 H30 107.3 . . ?
C31 C30 C28 107.2(4) . . ?
C31 C30 H30 107.3 . . ?
C29 C30 C28 112.9(4) . . ?
C29 C30 C31 114.5(4) . . ?
C29 C30 H30 107.3 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.7(6) . . ?
C42 C41 H41 119.6 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.0(6) . . ?
C26 C27 H27 120.0 . . ?
C8 C7 H7 120.2 . . ?
C8 C7 C6 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.7(6) . . ?
C7 C8 H8 119.7 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(6) . . ?
C5 C6 H6 119.8 . . ?
C49 C54 H54 119.5 . . ?
C53 C54 C49 121.0(7) . . ?
C53 C54 H54 119.5 . . ?
C49 C50 H50 120.6 . . ?
C49 C50 C51 118.8(8) . . ?
C51 C50 H50 120.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C25 C26 C27 119.9(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.6(6) . . ?
C35 C34 H34 120.7 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C44 C43 C42 119.4(6) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(6) . . ?
C43 C42 H42 120.1 . . ?
C40 C45 H45 119.6 . . ?
C40 C45 C44 120.7(7) . . ?
C44 C45 H45 119.6 . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.8(8) . . ?
C52 C53 H53 119.6 . . ?
C53 C52 H52 120.3 . . ?
C51 C52 C53 119.4(7) . . ?
C51 C52 H52 120.3 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 120.9(6) . . ?
C35 C36 H36 119.5 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(8) . . ?
C52 C51 H51 119.3 . . ?
C43 C44 C45 121.3(7) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(7) . . ?
C36 C35 H35 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
In1 Cl9 2.4984(9) . ?
In1 Cl8 2.5127(9) . ?
In1 Cl10 2.5034(9) . ?
In1 Cl5 2.5189(9) . ?
In1 Cl7 2.5377(9) . ?
In1 Cl6 2.5087(9) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
N6 C37 1.491(5) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C28 1.488(5) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N5 C10 1.492(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C46 1.497(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C1 1.492(5) . ?
N3 H3D 0.8900 . ?
N3 H3E 0.8900 . ?
N3 H3F 0.8900 . ?
N3 C19 1.483(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.381(7) . ?
C32 C33 1.391(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C39 1.529(6) . ?
C12 H12 0.9800 . ?
C12 C13 1.523(6) . ?
C12 C10 1.511(6) . ?
C12 C11 1.525(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C21 1.522(6) . ?
C13 C18 1.382(7) . ?
C13 C14 1.385(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C30 1.525(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C23 H23 0.9300 . ?
C23 C22 1.384(7) . ?
C23 C24 1.388(7) . ?
C9 H9 0.9300 . ?
C9 C4 1.373(7) . ?
C9 C8 1.396(7) . ?
C21 H21 0.9800 . ?
C21 C22 1.519(6) . ?
C21 C20 1.522(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(7) . ?
C40 C39 1.518(6) . ?
C40 C41 1.375(8) . ?
C40 C45 1.352(8) . ?
C49 C48 1.516(6) . ?
C49 C54 1.382(7) . ?
C49 C50 1.355(7) . ?
C22 C27 1.381(7) . ?
C48 H48 0.9800 . ?
C48 C46 1.520(6) . ?
C48 C47 1.536(7) . ?
C39 H39 0.9800 . ?
C39 C38 1.511(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.394(8) . ?
C2 H2 0.9800 . ?
C2 C1 1.519(7) . ?
C2 C4 1.521(6) . ?
C2 C3 1.524(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C31 C30 1.524(6) . ?
C31 C36 1.374(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 C5 1.385(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C30 1.505(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.358(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C16 1.367(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.343(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(10) . ?
C30 H30 0.9800 . ?
C41 H41 0.9300 . ?
C41 C42 1.397(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(10) . ?
C27 H27 0.9300 . ?
C27 C26 1.410(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.351(9) . ?
C7 C6 1.366(10) . ?
C16 H16 0.9300 . ?
C8 H8 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.391(9) . ?
C54 H54 0.9300 . ?
C54 C53 1.358(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.410(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C26 H26 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.392(11) . ?
C43 H43 0.9300 . ?
C43 C42 1.356(11) . ?
C43 C44 1.339(12) . ?
C5 H5 0.9300 . ?
C42 H42 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.388(9) . ?
C53 H53 0.9300 . ?
C53 C52 1.346(15) . ?
C52 H52 0.9300 . ?
C52 C51 1.332(17) . ?
C36 H36 0.9300 . ?
C36 C35 1.371(9) . ?
C51 H51 0.9300 . ?
C44 H44 0.9300 . ?
C35 H35 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 C37 C39 C40 177.3(4) . . . . ?
N6 C37 C39 C38 -56.4(5) . . . . ?
N4 C28 C30 C31 175.2(4) . . . . ?
N4 C28 C30 C29 -57.8(5) . . . . ?
N3 C19 C21 C22 56.3(5) . . . . ?
N3 C19 C21 C20 -176.0(4) . . . . ?
C32 C31 C30 C28 -86.1(6) . . . . ?
C32 C31 C30 C29 147.8(5) . . . . ?
C32 C31 C36 C35 0.2(13) . . . . ?
C32 C33 C34 C35 1.6(12) . . . . ?
C12 C13 C18 C17 177.4(4) . . . . ?
C12 C13 C14 C15 -176.2(5) . . . . ?
C19 C21 C22 C23 -97.0(5) . . . . ?
C19 C21 C22 C27 76.4(5) . . . . ?
C13 C12 C10 N5 60.5(5) . . . . ?
C13 C18 C17 C16 -1.6(8) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C10 C12 C13 C18 33.7(6) . . . . ?
C10 C12 C13 C14 -148.9(4) . . . . ?
C23 C22 C27 C26 -3.1(7) . . . . ?
C23 C24 C25 C26 -1.1(8) . . . . ?
C9 C4 C5 C6 -4.6(11) . . . . ?
C21 C22 C27 C26 -176.6(4) . . . . ?
C18 C13 C14 C15 1.4(8) . . . . ?
C18 C17 C16 C15 2.0(9) . . . . ?
C40 C41 C42 C43 1.3(10) . . . . ?
C40 C45 C44 C43 -1(2) . . . . ?
C49 C48 C46 N1 59.8(5) . . . . ?
C49 C54 C53 C52 0.9(9) . . . . ?
C49 C50 C51 C52 2.0(12) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C22 C27 C26 C25 1.9(8) . . . . ?
C48 C49 C54 C53 -177.6(5) . . . . ?
C48 C49 C50 C51 176.2(6) . . . . ?
C39 C40 C41 C42 175.8(5) . . . . ?
C39 C40 C45 C44 -175.9(10) . . . . ?
C14 C13 C18 C17 -0.1(7) . . . . ?
C14 C15 C16 C17 -0.8(11) . . . . ?
C2 C4 C5 C6 175.1(7) . . . . ?
C1 C2 C4 C9 -68.9(6) . . . . ?
C1 C2 C4 C5 111.5(6) . . . . ?
C31 C32 C33 C34 -1.1(9) . . . . ?
C31 C36 C35 C34 0.4(16) . . . . ?
C11 C12 C13 C18 -89.4(5) . . . . ?
C11 C12 C13 C14 88.0(6) . . . . ?
C11 C12 C10 N5 -175.5(4) . . . . ?
C4 C9 C8 C7 1.7(9) . . . . ?
C4 C2 C1 N2 174.8(4) . . . . ?
C33 C32 C31 C30 177.9(5) . . . . ?
C33 C32 C31 C36 0.1(9) . . . . ?
C33 C34 C35 C36 -1.3(15) . . . . ?
C20 C21 C22 C23 139.2(5) . . . . ?
C20 C21 C22 C27 -47.5(6) . . . . ?
C24 C23 C22 C21 175.9(4) . . . . ?
C24 C23 C22 C27 2.2(7) . . . . ?
C24 C25 C26 C27 0.3(9) . . . . ?
C30 C31 C36 C35 -177.5(8) . . . . ?
C41 C40 C39 C37 -84.8(6) . . . . ?
C41 C40 C39 C38 150.6(5) . . . . ?
C41 C40 C45 C44 1.1(16) . . . . ?
C7 C6 C5 C4 5.1(13) . . . . ?
C8 C9 C4 C2 -178.4(5) . . . . ?
C8 C9 C4 C5 1.3(8) . . . . ?
C8 C7 C6 C5 -2.0(13) . . . . ?
C47 C48 C46 N1 -175.5(4) . . . . ?
C6 C7 C8 C9 -1.4(10) . . . . ?
C54 C49 C48 C46 65.3(6) . . . . ?
C54 C49 C48 C47 -58.3(6) . . . . ?
C54 C49 C50 C51 -1.9(9) . . . . ?
C54 C53 C52 C51 -0.8(11) . . . . ?
C50 C49 C48 C46 -112.8(5) . . . . ?
C50 C49 C48 C47 123.6(6) . . . . ?
C50 C49 C54 C53 0.5(8) . . . . ?
C3 C2 C1 N2 -57.1(5) . . . . ?
C3 C2 C4 C9 164.5(5) . . . . ?
C3 C2 C4 C5 -15.2(8) . . . . ?
C42 C43 C44 C45 0.7(18) . . . . ?
C45 C40 C39 C37 92.2(8) . . . . ?
C45 C40 C39 C38 -32.5(9) . . . . ?
C45 C40 C41 C42 -1.3(11) . . . . ?
C53 C52 C51 C50 -0.6(13) . . . . ?
C36 C31 C30 C28 91.6(7) . . . . ?
C36 C31 C30 C29 -34.4(9) . . . . ?
C44 C43 C42 C41 -0.9(13) . . . . ?
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 0.366 0.000 0.167 347.0 54.8 ?
2 -0.366 -0.366 0.500 347.0 54.8 ?
3 0.000 0.366 0.833 347.0 54.8 ?
4 0.029 0.360 0.089 11.3 0.0 ?
5 -0.029 0.331 0.578 11.3 0.2 ?
6 0.331 0.971 0.422 11.3 0.0 ?
7 0.360 0.029 0.911 11.3 0.2 ?
8 0.640 0.669 0.756 11.3 0.0 ?
9 0.669 0.640 0.244 11.3 0.2 ?
