#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:34:30 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055651.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_7055651
loop_
_publ_author_name
'Champion, Martin J. D.'
'Levason, William'
'Pugh, David'
'Reid, Gillian'
_publ_section_title
;
 Hexahalometallate salts of trivalent scandium, yttrium and lanthanum:
 cation--anion association in the solid state and in solution
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              7181
_journal_paper_doi               10.1039/C6NJ01068G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         '3(C7 H13 N2), I6 La'
_chemical_formula_sum            'C21 H39 I6 La N6'
_chemical_formula_weight         1275.89
_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
_audit_creation_date             2014-08-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2016-04-06 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                92.594(3)
_cell_angle_beta                 90.255(3)
_cell_angle_gamma                106.930(4)
_cell_formula_units_Z            2
_cell_length_a                   10.347(2)
_cell_length_b                   11.075(3)
_cell_length_c                   16.577(3)
_cell_measurement_reflns_used    5182
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     1815.1(7)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
scan:
    Number of images: 256
               Slice: -110.0000 - 18.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 225.0000
                 XTD: 45.0032
              2theta: -20.0198
scan:
    Number of images: 256
               Slice: -110.0000 - 18.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -70.0000
                 Phi: 0.0000
                 XTD: 45.0032
              2theta: -20.0198
scan:
    Number of images: 132
               Slice: -71.0000 - -5.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -30.0000
                 Phi: 45.0000
                 XTD: 45.0032
              2theta: -20.0198
scan:
    Number of images: 88
               Slice: -90.0000 - -46.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -30.0000
                 Phi: 135.0000
                 XTD: 45.0032
              2theta: -20.0198
scan:
    Number of images: 54
               Slice: -110.0000 - -83.0000
         Image width: 0.5000
            Exp time: 2.0000
       Rotation axis: Omega
               Omega: 0.0000
               Kappa: -30.0000
                 Phi: 270.0000
                 XTD: 45.0032
              2theta: -20.0198
;
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.037343
_diffrn_orient_matrix_UB_12      -0.081532
_diffrn_orient_matrix_UB_13      -0.046556
_diffrn_orient_matrix_UB_21      0.088622
_diffrn_orient_matrix_UB_22      0.020874
_diffrn_orient_matrix_UB_23      -0.025297
_diffrn_orient_matrix_UB_31      0.022826
_diffrn_orient_matrix_UB_32      -0.020608
_diffrn_orient_matrix_UB_33      0.051982
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16557
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.460
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    6.299
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         8311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0189
_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)+(0.0110P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7810
_reflns_number_total             8311
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj01068g1.cif
_cod_data_source_block           2014rmjdc1261x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055644--7055651.cif.
;
_cod_database_code               7055651
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C11(H11A,H11B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C10(H10), C2(H2), C16(H16), C9(H9), C3(H3)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
La1 La 0.5000 0.0000 0.5000 0.01238(5) Uani 1 2 d S T P
La2 La 0.0000 -0.5000 0.0000 0.01347(5) Uani 1 2 d S T P
I2 I 0.45640(2) -0.02478(2) 0.31082(2) 0.01673(4) Uani 1 1 d . . .
I1 I 0.81621(2) 0.09243(2) 0.46987(2) 0.01861(4) Uani 1 1 d . . .
I4 I 0.25445(2) -0.26734(2) 0.05022(2) 0.01763(4) Uani 1 1 d . . .
I3 I 0.49400(2) -0.28991(2) 0.48846(2) 0.01738(4) Uani 1 1 d . . .
I6 I 0.14010(2) -0.68799(2) 0.07939(2) 0.02214(5) Uani 1 1 d . . .
I5 I -0.12625(2) -0.47251(2) 0.17039(2) 0.02122(5) Uani 1 1 d . . .
N2 N 0.4568(2) -0.4936(2) 0.24233(14) 0.0175(5) Uani 1 1 d . . .
N1 N 0.5142(2) -0.6600(2) 0.20576(14) 0.0165(5) Uani 1 1 d . . .
N3 N -0.1092(2) -0.3399(2) 0.39501(15) 0.0174(5) Uani 1 1 d . . .
N4 N -0.0148(2) -0.4894(2) 0.38421(15) 0.0197(5) Uani 1 1 d . . .
N6 N 0.0550(2) -0.9551(2) 0.23005(15) 0.0203(5) Uani 1 1 d . . .
C1 C 0.4928(3) -0.5548(3) 0.17924(17) 0.0165(6) Uani 1 1 d . . .
N5 N -0.0888(2) -1.0170(2) 0.13096(15) 0.0189(5) Uani 1 1 d . . .
C15 C -0.0580(3) -0.9404(3) 0.19736(18) 0.0181(6) Uani 1 1 d . . .
C4 C 0.5564(3) -0.7557(3) 0.15669(17) 0.0193(6) Uani 1 1 d . . .
H4A H 0.6016 -0.8011 0.1923 0.023 Uiso 1 1 calc R . .
H4B H 0.6229 -0.7128 0.1167 0.023 Uiso 1 1 calc R . .
C17 C 0.0955(3) -1.0434(3) 0.18251(18) 0.0215(6) Uani 1 1 d . . .
H17 H 0.1727 -1.0712 0.1917 0.026 Uiso 1 1 calc R . .
C10 C -0.1408(3) -0.5409(3) 0.41696(19) 0.0240(6) Uani 1 1 d . . .
H10 H -0.1785 -0.6257 0.4317 0.029 Uiso 1 1 calc R . .
C6 C 0.4192(3) -0.3761(3) 0.23890(19) 0.0240(6) Uani 1 1 d . . .
H6A H 0.4861 -0.3155 0.2077 0.036 Uiso 1 1 calc GR . .
H6B H 0.4164 -0.3404 0.2938 0.036 Uiso 1 1 calc GR . .
H6C H 0.3300 -0.3939 0.2129 0.036 Uiso 1 1 calc GR . .
C2 C 0.4901(3) -0.6651(3) 0.28773(17) 0.0184(6) Uani 1 1 d . . .
H2 H 0.4971 -0.7300 0.3215 0.022 Uiso 1 1 calc R . .
C8 C 0.0017(3) -0.3678(3) 0.37057(17) 0.0182(6) Uani 1 1 d . . .
C7 C 0.5104(3) -0.5115(3) 0.09574(17) 0.0215(6) Uani 1 1 d . . .
H7A H 0.4424 -0.4689 0.0834 0.032 Uiso 1 1 calc GR . .
H7B H 0.4997 -0.5844 0.0578 0.032 Uiso 1 1 calc GR . .
H7C H 0.6010 -0.4525 0.0907 0.032 Uiso 1 1 calc GR . .
C11 C -0.1382(3) -0.2175(3) 0.39068(18) 0.0199(6) Uani 1 1 d . . .
H11A H -0.0521 -0.1484 0.3942 0.024 Uiso 1 1 calc R . .
H11B H -0.1934 -0.2059 0.4374 0.024 Uiso 1 1 calc R . .
C16 C 0.0058(3) -1.0824(3) 0.12113(19) 0.0220(6) Uani 1 1 d . . .
H16 H 0.0070 -1.1432 0.0791 0.026 Uiso 1 1 calc R . .
C9 C -0.1996(3) -0.4468(3) 0.42379(18) 0.0216(6) Uani 1 1 d . . .
H9 H -0.2867 -0.4530 0.4445 0.026 Uiso 1 1 calc R . .
C3 C 0.4550(3) -0.5612(3) 0.31065(17) 0.0202(6) Uani 1 1 d . . .
H3 H 0.4332 -0.5385 0.3637 0.024 Uiso 1 1 calc R . .
C13 C 0.0816(3) -0.5590(3) 0.3624(2) 0.0303(7) Uani 1 1 d . . .
H13A H 0.0525 -0.6428 0.3848 0.045 Uiso 1 1 calc GR . .
H13B H 0.1713 -0.5125 0.3843 0.045 Uiso 1 1 calc GR . .
H13C H 0.0855 -0.5681 0.3034 0.045 Uiso 1 1 calc GR . .
C14 C 0.1226(3) -0.2832(3) 0.33298(19) 0.0226(6) Uani 1 1 d . . .
H14A H 0.1259 -0.3105 0.2762 0.034 Uiso 1 1 calc GR . .
H14B H 0.2043 -0.2872 0.3615 0.034 Uiso 1 1 calc GR . .
H14C H 0.1172 -0.1963 0.3365 0.034 Uiso 1 1 calc GR . .
C18 C -0.2082(3) -1.0335(3) 0.07766(19) 0.0263(7) Uani 1 1 d . . .
H18A H -0.1888 -1.0614 0.0226 0.032 Uiso 1 1 calc R . .
H18B H -0.2281 -0.9517 0.0742 0.032 Uiso 1 1 calc R . .
C12 C -0.2126(3) -0.2091(3) 0.31344(19) 0.0245(6) Uani 1 1 d . . .
H12A H -0.1545 -0.2118 0.2673 0.037 Uiso 1 1 calc GR . .
H12B H -0.2365 -0.1297 0.3149 0.037 Uiso 1 1 calc GR . .
H12C H -0.2950 -0.2805 0.3080 0.037 Uiso 1 1 calc GR . .
C21 C -0.1350(3) -0.8548(3) 0.2285(2) 0.0252(7) Uani 1 1 d . . .
H21A H -0.0943 -0.8135 0.2799 0.038 Uiso 1 1 calc GR . .
H21B H -0.2289 -0.9039 0.2370 0.038 Uiso 1 1 calc GR . .
H21C H -0.1325 -0.7906 0.1893 0.038 Uiso 1 1 calc GR . .
C20 C 0.1279(3) -0.8847(3) 0.3015(2) 0.0301(7) Uani 1 1 d . . .
H20A H 0.1733 -0.7974 0.2881 0.045 Uiso 1 1 calc GR . .
H20B H 0.1952 -0.9248 0.3194 0.045 Uiso 1 1 calc GR . .
H20C H 0.0639 -0.8847 0.3449 0.045 Uiso 1 1 calc GR . .
C19 C -0.3293(3) -1.1300(4) 0.1098(2) 0.0337(8) Uani 1 1 d . . .
H19A H -0.4076 -1.1395 0.0740 0.050 Uiso 1 1 calc GR . .
H19B H -0.3488 -1.1020 0.1641 0.050 Uiso 1 1 calc GR . .
H19C H -0.3101 -1.2114 0.1122 0.050 Uiso 1 1 calc GR . .
C5 C 0.4390(3) -0.8507(3) 0.11257(19) 0.0236(6) Uani 1 1 d . . .
H5A H 0.3937 -0.8063 0.0773 0.035 Uiso 1 1 calc GR . .
H5B H 0.3748 -0.8963 0.1519 0.035 Uiso 1 1 calc GR . .
H5C H 0.4725 -0.9108 0.0799 0.035 Uiso 1 1 calc 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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
I2 La1 I2 180.0 2_656 .
I2 La1 I1 87.778(8) . .
I2 La1 I1 92.221(7) 2_656 .
I2 La1 I1 92.221(7) . 2_656
I2 La1 I1 87.779(7) 2_656 2_656
I2 La1 I3 86.451(6) . .
I2 La1 I3 93.549(6) 2_656 .
I2 La1 I3 93.550(6) . 2_656
I2 La1 I3 86.450(6) 2_656 2_656
I1 La1 I1 180.0 2_656 .
I1 La1 I3 92.133(8) . .
I1 La1 I3 87.867(8) 2_656 .
I1 La1 I3 87.868(8) . 2_656
I1 La1 I3 92.132(8) 2_656 2_656
I3 La1 I3 180.0 . 2_656
I4 La2 I4 180.0 2_545 .
I4 La2 I6 89.775(18) . 2_545
I4 La2 I6 89.774(17) 2_545 .
I4 La2 I6 90.225(18) . .
I4 La2 I6 90.225(18) 2_545 2_545
I6 La2 I6 180.0 2_545 .
I5 La2 I4 89.575(11) . .
I5 La2 I4 90.425(11) 2_545 .
I5 La2 I4 89.576(11) 2_545 2_545
I5 La2 I4 90.424(11) . 2_545
I5 La2 I6 87.114(12) . .
I5 La2 I6 92.885(12) 2_545 .
I5 La2 I6 87.114(12) 2_545 2_545
I5 La2 I6 92.886(12) . 2_545
I5 La2 I5 180.0 2_545 .
C1 N2 C6 125.2(2) . .
C1 N2 C3 109.3(2) . .
C3 N2 C6 125.4(2) . .
C1 N1 C4 126.3(2) . .
C1 N1 C2 108.8(2) . .
C2 N1 C4 124.8(2) . .
C8 N3 C11 127.2(2) . .
C8 N3 C9 109.3(2) . .
C9 N3 C11 123.5(2) . .
C10 N4 C13 125.6(3) . .
C8 N4 C10 109.4(2) . .
C8 N4 C13 124.9(3) . .
C15 N6 C17 108.6(2) . .
C15 N6 C20 125.8(2) . .
C17 N6 C20 125.5(2) . .
N2 C1 N1 107.6(2) . .
N2 C1 C7 126.0(3) . .
N1 C1 C7 126.4(3) . .
C15 N5 C16 109.5(2) . .
C15 N5 C18 125.6(2) . .
C16 N5 C18 124.9(3) . .
N6 C15 C21 126.6(3) . .
N5 C15 N6 107.5(2) . .
N5 C15 C21 125.9(3) . .
N1 C4 C5 112.7(2) . .
C16 C17 N6 107.6(2) . .
C9 C10 N4 106.6(3) . .
C3 C2 N1 107.3(3) . .
N3 C8 N4 107.6(2) . .
N3 C8 C14 127.7(3) . .
N4 C8 C14 124.6(3) . .
N3 C11 C12 112.0(2) . .
C17 C16 N5 106.7(3) . .
C10 C9 N3 107.1(3) . .
C2 C3 N2 106.9(3) . .
N5 C18 C19 110.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 I2 3.1545(6) 2_656
La1 I2 3.1545(6) .
La1 I1 3.1800(7) .
La1 I1 3.1800(7) 2_656
La1 I3 3.1903(7) 2_656
La1 I3 3.1903(7) .
La2 I4 3.1779(5) 2_545
La2 I4 3.1780(5) .
La2 I6 3.1869(5) 2_545
La2 I6 3.1870(5) .
La2 I5 3.1565(5) 2_545
La2 I5 3.1566(5) .
N2 C1 1.333(4) .
N2 C6 1.466(4) .
N2 C3 1.383(4) .
N1 C1 1.340(4) .
N1 C4 1.474(4) .
N1 C2 1.383(3) .
N3 C8 1.333(4) .
N3 C11 1.476(4) .
N3 C9 1.384(4) .
N4 C10 1.386(4) .
N4 C8 1.337(4) .
N4 C13 1.465(4) .
N6 C15 1.341(3) .
N6 C17 1.387(4) .
N6 C20 1.465(4) .
C1 C7 1.480(4) .
N5 C15 1.337(4) .
N5 C16 1.383(4) .
N5 C18 1.478(4) .
C15 C21 1.483(4) .
C4 C5 1.515(4) .
C17 C16 1.342(4) .
C10 C9 1.351(4) .
C2 C3 1.343(4) .
C8 C14 1.485(4) .
C11 C12 1.511(4) .
C18 C19 1.508(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17 I4 0.95 3.40 3.948(3) 118.8 1_545
C10 H10 I3 0.95 3.41 3.956(3) 118.5 2_546
C2 H2 I2 0.95 3.16 3.933(3) 139.2 1_545
C2 H2 I3 0.95 3.15 3.775(3) 125.2 2_646
C16 H16 I4 0.95 3.27 3.883(3) 124.3 1_545
C9 H9 I3 0.95 3.27 3.892(3) 124.8 2_546
C3 H3 I3 0.95 3.38 3.883(3) 115.3 2_646
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
N1 C2 C3 N2 0.5(3)
N4 C10 C9 N3 0.2(3)
N6 C17 C16 N5 0.5(3)
C1 N2 C3 C2 -0.3(3)
C1 N1 C4 C5 -82.9(3)
C1 N1 C2 C3 -0.5(3)
C15 N6 C17 C16 -0.3(3)
C15 N5 C16 C17 -0.5(3)
C15 N5 C18 C19 -84.9(4)
C4 N1 C1 N2 -179.6(2)
C4 N1 C1 C7 -1.6(4)
C4 N1 C2 C3 179.5(2)
C17 N6 C15 N5 0.0(3)
C17 N6 C15 C21 -179.8(3)
C10 N4 C8 N3 1.1(3)
C10 N4 C8 C14 -177.7(3)
C6 N2 C1 N1 -177.5(2)
C6 N2 C1 C7 4.5(4)
C6 N2 C3 C2 177.2(3)
C2 N1 C1 N2 0.4(3)
C2 N1 C1 C7 178.4(3)
C2 N1 C4 C5 97.1(3)
C8 N3 C11 C12 91.8(3)
C8 N3 C9 C10 0.5(3)
C8 N4 C10 C9 -0.8(3)
C11 N3 C8 N4 -178.9(3)
C11 N3 C8 C14 -0.2(5)
C11 N3 C9 C10 178.5(3)
C16 N5 C15 N6 0.3(3)
C16 N5 C15 C21 -179.9(3)
C16 N5 C18 C19 92.6(3)
C9 N3 C8 N4 -0.9(3)
C9 N3 C8 C14 177.7(3)
C9 N3 C11 C12 -85.8(3)
C3 N2 C1 N1 -0.1(3)
C3 N2 C1 C7 -178.1(3)
C13 N4 C10 C9 -176.7(3)
C13 N4 C8 N3 177.0(3)
C13 N4 C8 C14 -1.7(5)
C18 N5 C15 N6 178.1(3)
C18 N5 C15 C21 -2.1(5)
C18 N5 C16 C17 -178.4(3)
C20 N6 C15 N5 177.0(3)
C20 N6 C15 C21 -2.8(5)
C20 N6 C17 C16 -177.3(3)
