data_rudi005
_audit_creation_date               2026-04-29
_audit_creation_method
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_shelx_SHELXL_version_number       '2019/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C36 H52 N, I4 In'
_chemical_formula_sum              'C36 H52 I4 In N'
_chemical_formula_weight           1121.20
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
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'
 'I' 'I' -0.3257 6.8362 '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'

_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.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     11.2013(3)
_cell_length_b                     16.6942(4)
_cell_length_c                     22.1759(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4146.82(19)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9998
_cell_measurement_temperature      100.00
_cell_measurement_theta_max        74.430
_cell_measurement_theta_min        2.647
_shelx_estimated_absorpt_T_max     0.262
_shelx_estimated_absorpt_T_min     0.120
_exptl_absorpt_coefficient_mu      28.093
_exptl_absorpt_correction_T_max    0.7538
_exptl_absorpt_correction_T_min    0.3257
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1454 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.4321.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.796
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               2144
_exptl_crystal_size_max            0.131
_exptl_crystal_size_mid            0.126
_exptl_crystal_size_min            0.065
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0521
_diffrn_reflns_av_unetI/netI       0.0431
_diffrn_reflns_Laue_measured_fraction_full  0.995
_diffrn_reflns_Laue_measured_fraction_max  0.990
_diffrn_reflns_limit_h_max         13
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -20
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              32788
_diffrn_reflns_point_group_measured_fraction_full  0.993
_diffrn_reflns_point_group_measured_fraction_max  0.974
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           74.555
_diffrn_reflns_theta_min           3.314
_diffrn_ambient_temperature        100.00
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.995
_diffrn_measured_fraction_theta_max  0.990
_diffrn_measurement_device_type    'Bruker Venture Photon III'
_diffrn_measurement_method         ?
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_source_current             1.2
_diffrn_source_power               0.06
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.769
_reflns_Friedel_fraction_full      0.990
_reflns_Friedel_fraction_max       0.954
_reflns_number_gt                  8086
_reflns_number_total               8254
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT V8.42 (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.42 (?, 2016)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.369
_refine_diff_density_min           -1.990
_refine_diff_density_rms           0.195
_refine_ls_abs_structure_details
;
 Flack x determined using 3390 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     -0.004(5)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.040
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       392
_refine_ls_number_reflns           8254
_refine_ls_number_restraints       525
_refine_ls_R_factor_all            0.0383
_refine_ls_R_factor_gt             0.0374
_refine_ls_restrained_S_all        1.020
_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)+(0.0656P)²+10.4711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0994
_refine_ls_wR_factor_ref           0.1002
_refine_special_details            ?
_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. Uiso/Uaniso restraints and constraints
N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8
\\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16
\\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24
\\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32
\\sim C33 \\sim C34 \\sim C35 \\sim C36: within 2A with sigma of 0.002 and
sigma for terminal atoms of 0.004 within 2A
3. Rigid body (RIGU) restrains
 N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16,
 C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29, C30, C31, C32,
  C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C19(H19), C28(H28), C31(H31), C34(H34)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C23(H23), C25(H25)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 I1 I 0.30173(4) 0.53844(3) 0.49956(2) 0.01524(13) Uani 1 1 d . . . . .
 I2 I 0.03648(5) 0.61985(3) 0.36744(3) 0.02258(15) Uani 1 1 d . . . . .
 I3 I -0.08248(5) 0.50830(4) 0.54106(3) 0.02563(15) Uani 1 1 d . . . . .
 I4 I 0.07951(6) 0.36079(3) 0.40066(2) 0.02395(15) Uani 1 1 d . . . . .
 In1 In 0.08325(5) 0.50752(3) 0.45283(2) 0.01323(13) Uani 1 1 d . . . . .
 N1 N 0.6064(6) 0.5116(4) 0.3482(3) 0.0095(9) Uani 1 1 d . U . . .
 C1 C 0.7354(7) 0.5014(5) 0.3620(4) 0.0133(14) Uani 1 1 d . U . . .
 H1A H 0.774393 0.472991 0.328733 0.020 Uiso 1 1 calc R U . . .
 H1B H 0.744358 0.470452 0.399260 0.020 Uiso 1 1 calc R U . . .
 H1C H 0.772537 0.554165 0.367109 0.020 Uiso 1 1 calc R U . . .
 C2 C 0.5635(7) 0.5869(4) 0.3376(3) 0.0101(9) Uani 1 1 d . U . . .
 C3 C 0.4410(7) 0.5957(5) 0.3293(3) 0.0106(10) Uani 1 1 d . U . . .
 H3 H 0.408812 0.647395 0.321904 0.013 Uiso 1 1 calc R U . . .
 C4 C 0.3664(7) 0.5309(5) 0.3316(3) 0.0112(10) Uani 1 1 d . U . . .
 H4 H 0.282570 0.537981 0.327617 0.013 Uiso 1 1 calc R U . . .
 C5 C 0.4135(7) 0.4546(4) 0.3397(3) 0.0105(10) Uani 1 1 d . U . . .
 H5 H 0.362084 0.409381 0.340214 0.013 Uiso 1 1 calc R U . . .
 C6 C 0.5344(7) 0.4447(4) 0.3469(3) 0.0093(9) Uani 1 1 d . U . . .
 C7 C 0.7036(7) 0.6772(4) 0.2811(3) 0.0107(9) Uani 1 1 d . U . . .
 C8 C 0.7739(7) 0.7464(4) 0.2808(4) 0.0101(10) Uani 1 1 d . U . . .
 H8 H 0.814505 0.760474 0.244660 0.012 Uiso 1 1 calc R U . . .
 C9 C 0.7870(7) 0.7958(5) 0.3310(3) 0.0095(9) Uani 1 1 d . U . . .
 C10 C 0.7279(6) 0.7736(4) 0.3836(3) 0.0099(10) Uani 1 1 d . U . . .
 H10 H 0.735790 0.806768 0.418251 0.012 Uiso 1 1 calc R U . . .
 C11 C 0.6576(7) 0.7049(5) 0.3878(3) 0.0102(9) Uani 1 1 d . U . . .
 C12 C 0.6452(7) 0.6572(4) 0.3357(3) 0.0098(9) Uani 1 1 d . U . . .
 C13 C 0.6897(7) 0.6290(5) 0.2238(4) 0.0139(11) Uani 1 1 d . U . . .
 H13 H 0.631372 0.584969 0.232011 0.017 Uiso 1 1 calc R U . . .
 C14 C 0.8064(9) 0.5907(6) 0.2043(4) 0.0221(16) Uani 1 1 d . U . . .
 H14A H 0.865597 0.632609 0.196322 0.033 Uiso 1 1 calc R U . . .
 H14B H 0.793405 0.559183 0.167637 0.033 Uiso 1 1 calc R U . . .
 H14C H 0.835672 0.555568 0.236518 0.033 Uiso 1 1 calc R U . . .
 C15 C 0.6383(8) 0.6810(5) 0.1728(4) 0.0197(16) Uani 1 1 d . U . . .
 H15A H 0.560028 0.701764 0.184849 0.029 Uiso 1 1 calc R U . . .
 H15B H 0.629547 0.648487 0.136206 0.029 Uiso 1 1 calc R U . . .
 H15C H 0.692447 0.725800 0.164684 0.029 Uiso 1 1 calc R U . . .
 C16 C 0.8600(7) 0.8718(5) 0.3324(3) 0.0111(11) Uani 1 1 d . U . . .
 H16 H 0.811665 0.913829 0.353296 0.013 Uiso 1 1 calc R U . . .
 C17 C 0.9746(7) 0.8589(5) 0.3690(4) 0.0149(14) Uani 1 1 d . U . . .
 H17A H 0.953830 0.840625 0.409708 0.022 Uiso 1 1 calc R U . . .
 H17B H 1.018863 0.909365 0.371617 0.022 Uiso 1 1 calc R U . . .
 H17C H 1.024138 0.818328 0.349169 0.022 Uiso 1 1 calc R U . . .
 C18 C 0.8924(8) 0.9037(5) 0.2696(4) 0.0187(15) Uani 1 1 d . U . . .
 H18A H 0.925730 0.957712 0.273359 0.028 Uiso 1 1 calc R U . . .
 H18B H 0.820525 0.905431 0.244463 0.028 Uiso 1 1 calc R U . . .
 H18C H 0.951555 0.868224 0.251014 0.028 Uiso 1 1 calc R U . . .
 C19 C 0.5946(7) 0.6850(5) 0.4467(3) 0.0128(11) Uani 1 1 d . U . . .
 H19 H 0.564098 0.628813 0.444002 0.015 Uiso 1 1 calc R U . . .
 C20 C 0.6817(7) 0.6897(5) 0.5003(4) 0.0173(15) Uani 1 1 d . U . . .
 H20A H 0.754000 0.659090 0.490927 0.026 Uiso 1 1 calc R U . . .
 H20B H 0.643587 0.667152 0.536321 0.026 Uiso 1 1 calc R U . . .
 H20C H 0.702889 0.745739 0.507849 0.026 Uiso 1 1 calc R U . . .
 C21 C 0.4879(8) 0.7404(5) 0.4567(4) 0.0183(15) Uani 1 1 d . U . . .
 H21A H 0.514023 0.796320 0.453626 0.027 Uiso 1 1 calc R U . . .
 H21B H 0.454221 0.730846 0.496823 0.027 Uiso 1 1 calc R U . . .
 H21C H 0.427029 0.729733 0.425982 0.027 Uiso 1 1 calc R U . . .
 C22 C 0.5876(7) 0.3238(5) 0.4078(3) 0.0128(9) Uani 1 1 d . U . . .
 C23 C 0.6392(7) 0.2477(5) 0.4105(4) 0.0133(10) Uani 1 1 d . U . . .
 H23 H 0.637632 0.219198 0.447605 0.016 Uiso 1 1 calc R U . . .
 C24 C 0.6929(7) 0.2123(5) 0.3603(4) 0.0136(9) Uani 1 1 d . U . . .
 C25 C 0.6926(7) 0.2540(5) 0.3052(4) 0.0123(10) Uani 1 1 d . U . . .
 H25 H 0.728161 0.230043 0.270746 0.015 Uiso 1 1 calc R U . . .
 C26 C 0.6415(7) 0.3296(5) 0.3000(4) 0.0114(9) Uani 1 1 d . U . . .
 C27 C 0.5898(7) 0.3645(4) 0.3520(3) 0.0111(9) Uani 1 1 d . U . . .
 C28 C 0.5309(8) 0.3592(5) 0.4636(4) 0.0158(11) Uani 1 1 d . U . . .
 H28 H 0.504202 0.414773 0.453552 0.019 Uiso 1 1 calc R U . . .
 C29 C 0.4208(9) 0.3108(5) 0.4817(4) 0.0206(15) Uani 1 1 d . U . . .
 H29A H 0.362177 0.312177 0.448944 0.031 Uiso 1 1 calc R U . . .
 H29B H 0.385630 0.334020 0.518205 0.031 Uiso 1 1 calc R U . . .
 H29C H 0.444091 0.255207 0.489645 0.031 Uiso 1 1 calc R U . . .
 C30 C 0.6189(8) 0.3646(6) 0.5166(4) 0.0221(16) Uani 1 1 d . U . . .
 H30A H 0.641152 0.310496 0.529607 0.033 Uiso 1 1 calc R U . . .
 H30B H 0.581039 0.393020 0.550254 0.033 Uiso 1 1 calc R U . . .
 H30C H 0.690560 0.393717 0.503916 0.033 Uiso 1 1 calc R U . . .
 C31 C 0.7440(7) 0.1290(5) 0.3648(4) 0.0162(11) Uani 1 1 d . U . . .
 H31 H 0.742570 0.112872 0.408218 0.019 Uiso 1 1 calc R U . . .
 C32 C 0.6659(9) 0.0693(5) 0.3293(4) 0.0232(17) Uani 1 1 d . U . . .
 H32A H 0.661967 0.085698 0.286951 0.035 Uiso 1 1 calc R U . . .
 H32B H 0.585237 0.068565 0.346444 0.035 Uiso 1 1 calc R U . . .
 H32C H 0.700837 0.015570 0.332066 0.035 Uiso 1 1 calc R U . . .
 C33 C 0.8723(8) 0.1247(5) 0.3432(4) 0.0203(16) Uani 1 1 d . U . . .
 H33A H 0.907046 0.073183 0.354995 0.030 Uiso 1 1 calc R U . . .
 H33B H 0.918398 0.168352 0.361487 0.030 Uiso 1 1 calc R U . . .
 H33C H 0.874465 0.129927 0.299208 0.030 Uiso 1 1 calc R U . . .
 C34 C 0.6343(7) 0.3727(5) 0.2395(4) 0.0124(11) Uani 1 1 d . U . . .
 H34 H 0.633038 0.431562 0.247924 0.015 Uiso 1 1 calc R U . . .
 C35 C 0.5189(7) 0.3522(5) 0.2064(4) 0.0157(14) Uani 1 1 d . U . . .
 H35A H 0.519125 0.295253 0.195591 0.024 Uiso 1 1 calc R U . . .
 H35B H 0.512981 0.384605 0.169638 0.024 Uiso 1 1 calc R U . . .
 H35C H 0.450528 0.363503 0.232570 0.024 Uiso 1 1 calc R U . . .
 C36 C 0.7414(8) 0.3562(5) 0.1993(4) 0.0191(15) Uani 1 1 d . U . . .
 H36A H 0.814853 0.370317 0.220849 0.029 Uiso 1 1 calc R U . . .
 H36B H 0.735274 0.388371 0.162476 0.029 Uiso 1 1 calc R U . . .
 H36C H 0.743226 0.299218 0.188692 0.029 Uiso 1 1 calc R U . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 I1 In1 2.7072(7) . ?
 I2 In1 2.7159(7) . ?
 I3 In1 2.6971(8) . ?
 I4 In1 2.7094(7) . ?
 N1 C1 1.487(9) . ?
 N1 C2 1.366(10) . ?
 N1 C6 1.378(10) . ?
 C1 H1A 0.9800 . ?
 C1 H1B 0.9800 . ?
 C1 H1C 0.9800 . ?
 C2 C3 1.392(11) . ?
 C2 C12 1.488(10) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.369(11) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.389(11) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.373(11) . ?
 C6 C27 1.481(10) . ?
 C7 C8 1.398(11) . ?
 C7 C12 1.416(11) . ?
 C7 C13 1.512(11) . ?
 C8 H8 0.9500 . ?
 C8 C9 1.393(11) . ?
 C9 C10 1.393(11) . ?
 C9 C16 1.510(10) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.396(11) . ?
 C11 C12 1.410(11) . ?
 C11 C19 1.522(10) . ?
 C13 H13 1.0000 . ?
 C13 C14 1.518(12) . ?
 C13 C15 1.538(12) . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C16 H16 1.0000 . ?
 C16 C17 1.534(11) . ?
 C16 C18 1.533(11) . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 H19 1.0000 . ?
 C19 C20 1.540(11) . ?
 C19 C21 1.527(11) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 C23 1.396(11) . ?
 C22 C27 1.412(11) . ?
 C22 C28 1.510(11) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.398(11) . ?
 C24 C25 1.406(11) . ?
 C24 C31 1.507(11) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.391(11) . ?
 C26 C27 1.416(11) . ?
 C26 C34 1.525(11) . ?
 C28 H28 1.0000 . ?
 C28 C29 1.528(12) . ?
 C28 C30 1.538(12) . ?
 C29 H29A 0.9800 . ?
 C29 H29B 0.9800 . ?
 C29 H29C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C31 H31 1.0000 . ?
 C31 C32 1.543(12) . ?
 C31 C33 1.516(11) . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C34 H34 1.0000 . ?
 C34 C35 1.525(11) . ?
 C34 C36 1.520(10) . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?

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
 I1 In1 I2 108.04(2) . . ?
 I1 In1 I4 110.47(2) . . ?
 I3 In1 I1 110.10(3) . . ?
 I3 In1 I2 111.69(3) . . ?
 I3 In1 I4 107.66(2) . . ?
 I4 In1 I2 108.88(3) . . ?
 C2 N1 C1 118.9(6) . . ?
 C2 N1 C6 122.4(6) . . ?
 C6 N1 C1 118.7(6) . . ?
 N1 C1 H1A 109.5 . . ?
 N1 C1 H1B 109.5 . . ?
 N1 C1 H1C 109.5 . . ?
 H1A C1 H1B 109.5 . . ?
 H1A C1 H1C 109.5 . . ?
 H1B C1 H1C 109.5 . . ?
 N1 C2 C3 117.8(7) . . ?
 N1 C2 C12 120.9(7) . . ?
 C3 C2 C12 121.3(7) . . ?
 C2 C3 H3 119.5 . . ?
 C4 C3 C2 121.0(7) . . ?
 C4 C3 H3 119.5 . . ?
 C3 C4 H4 120.1 . . ?
 C3 C4 C5 119.8(7) . . ?
 C5 C4 H4 120.1 . . ?
 C4 C5 H5 120.0 . . ?
 C6 C5 C4 120.0(7) . . ?
 C6 C5 H5 120.0 . . ?
 N1 C6 C27 119.1(7) . . ?
 C5 C6 N1 118.8(7) . . ?
 C5 C6 C27 122.1(7) . . ?
 C8 C7 C12 117.4(7) . . ?
 C8 C7 C13 119.6(7) . . ?
 C12 C7 C13 123.0(7) . . ?
 C7 C8 H8 118.5 . . ?
 C9 C8 C7 123.0(7) . . ?
 C9 C8 H8 118.5 . . ?
 C8 C9 C16 124.8(7) . . ?
 C10 C9 C8 117.6(7) . . ?
 C10 C9 C16 117.6(7) . . ?
 C9 C10 H10 118.6 . . ?
 C9 C10 C11 122.8(7) . . ?
 C11 C10 H10 118.6 . . ?
 C10 C11 C12 117.8(7) . . ?
 C10 C11 C19 119.8(7) . . ?
 C12 C11 C19 122.4(7) . . ?
 C7 C12 C2 119.7(7) . . ?
 C11 C12 C2 118.8(7) . . ?
 C11 C12 C7 121.5(7) . . ?
 C7 C13 H13 107.8 . . ?
 C7 C13 C14 111.9(7) . . ?
 C7 C13 C15 110.9(7) . . ?
 C14 C13 H13 107.8 . . ?
 C14 C13 C15 110.6(7) . . ?
 C15 C13 H13 107.8 . . ?
 C13 C14 H14A 109.5 . . ?
 C13 C14 H14B 109.5 . . ?
 C13 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C13 C15 H15A 109.5 . . ?
 C13 C15 H15B 109.5 . . ?
 C13 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C9 C16 H16 107.8 . . ?
 C9 C16 C17 110.2(6) . . ?
 C9 C16 C18 113.6(7) . . ?
 C17 C16 H16 107.8 . . ?
 C18 C16 H16 107.8 . . ?
 C18 C16 C17 109.4(6) . . ?
 C16 C17 H17A 109.5 . . ?
 C16 C17 H17B 109.5 . . ?
 C16 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 C16 C18 H18A 109.5 . . ?
 C16 C18 H18B 109.5 . . ?
 C16 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C11 C19 H19 108.1 . . ?
 C11 C19 C20 111.0(7) . . ?
 C11 C19 C21 110.8(6) . . ?
 C20 C19 H19 108.1 . . ?
 C21 C19 H19 108.1 . . ?
 C21 C19 C20 110.7(7) . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C23 C22 C27 118.0(7) . . ?
 C23 C22 C28 119.6(7) . . ?
 C27 C22 C28 122.4(7) . . ?
 C22 C23 H23 119.1 . . ?
 C22 C23 C24 121.8(7) . . ?
 C24 C23 H23 119.1 . . ?
 C23 C24 C25 118.8(7) . . ?
 C23 C24 C31 120.0(7) . . ?
 C25 C24 C31 121.1(7) . . ?
 C24 C25 H25 119.2 . . ?
 C26 C25 C24 121.5(7) . . ?
 C26 C25 H25 119.2 . . ?
 C25 C26 C27 118.3(7) . . ?
 C25 C26 C34 121.5(7) . . ?
 C27 C26 C34 120.1(7) . . ?
 C22 C27 C6 119.7(7) . . ?
 C22 C27 C26 121.5(7) . . ?
 C26 C27 C6 118.8(7) . . ?
 C22 C28 H28 107.9 . . ?
 C22 C28 C29 110.4(7) . . ?
 C22 C28 C30 112.4(7) . . ?
 C29 C28 H28 107.9 . . ?
 C29 C28 C30 110.3(7) . . ?
 C30 C28 H28 107.9 . . ?
 C28 C29 H29A 109.5 . . ?
 C28 C29 H29B 109.5 . . ?
 C28 C29 H29C 109.5 . . ?
 H29A C29 H29B 109.5 . . ?
 H29A C29 H29C 109.5 . . ?
 H29B C29 H29C 109.5 . . ?
 C28 C30 H30A 109.5 . . ?
 C28 C30 H30B 109.5 . . ?
 C28 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C24 C31 H31 107.9 . . ?
 C24 C31 C32 110.3(7) . . ?
 C24 C31 C33 112.5(7) . . ?
 C32 C31 H31 107.9 . . ?
 C33 C31 H31 107.9 . . ?
 C33 C31 C32 110.3(7) . . ?
 C31 C32 H32A 109.5 . . ?
 C31 C32 H32B 109.5 . . ?
 C31 C32 H32C 109.5 . . ?
 H32A C32 H32B 109.5 . . ?
 H32A C32 H32C 109.5 . . ?
 H32B C32 H32C 109.5 . . ?
 C31 C33 H33A 109.5 . . ?
 C31 C33 H33B 109.5 . . ?
 C31 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C26 C34 H34 107.4 . . ?
 C26 C34 C35 111.2(6) . . ?
 C35 C34 H34 107.4 . . ?
 C36 C34 C26 112.8(7) . . ?
 C36 C34 H34 107.4 . . ?
 C36 C34 C35 110.2(7) . . ?
 C34 C35 H35A 109.5 . . ?
 C34 C35 H35B 109.5 . . ?
 C34 C35 H35C 109.5 . . ?
 H35A C35 H35B 109.5 . . ?
 H35A C35 H35C 109.5 . . ?
 H35B C35 H35C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?

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
 N1 C2 C3 C4 -0.1(11) . . . . ?
 N1 C2 C12 C7 85.9(9) . . . . ?
 N1 C2 C12 C11 -97.4(9) . . . . ?
 N1 C6 C27 C22 100.7(9) . . . . ?
 N1 C6 C27 C26 -80.8(9) . . . . ?
 C1 N1 C2 C3 -175.3(7) . . . . ?
 C1 N1 C2 C12 4.2(11) . . . . ?
 C1 N1 C6 C5 174.1(7) . . . . ?
 C1 N1 C6 C27 -7.2(10) . . . . ?
 C2 N1 C6 C5 -5.6(11) . . . . ?
 C2 N1 C6 C27 173.2(7) . . . . ?
 C2 C3 C4 C5 -2.9(12) . . . . ?
 C3 C2 C12 C7 -94.6(9) . . . . ?
 C3 C2 C12 C11 82.1(10) . . . . ?
 C3 C4 C5 C6 1.6(11) . . . . ?
 C4 C5 C6 N1 2.4(11) . . . . ?
 C4 C5 C6 C27 -176.3(7) . . . . ?
 C5 C6 C27 C22 -80.6(10) . . . . ?
 C5 C6 C27 C26 97.9(9) . . . . ?
 C6 N1 C2 C3 4.3(11) . . . . ?
 C6 N1 C2 C12 -176.2(7) . . . . ?
 C7 C8 C9 C10 0.8(11) . . . . ?
 C7 C8 C9 C16 -178.8(7) . . . . ?
 C8 C7 C12 C2 176.3(7) . . . . ?
 C8 C7 C12 C11 -0.3(11) . . . . ?
 C8 C7 C13 C14 66.4(9) . . . . ?
 C8 C7 C13 C15 -57.6(10) . . . . ?
 C8 C9 C10 C11 0.2(11) . . . . ?
 C8 C9 C16 C17 -107.5(9) . . . . ?
 C8 C9 C16 C18 15.7(11) . . . . ?
 C9 C10 C11 C12 -1.1(11) . . . . ?
 C9 C10 C11 C19 -179.4(7) . . . . ?
 C10 C9 C16 C17 72.9(9) . . . . ?
 C10 C9 C16 C18 -163.9(7) . . . . ?
 C10 C11 C12 C2 -175.5(7) . . . . ?
 C10 C11 C12 C7 1.1(11) . . . . ?
 C10 C11 C19 C20 -49.4(10) . . . . ?
 C10 C11 C19 C21 74.0(9) . . . . ?
 C12 C2 C3 C4 -179.6(7) . . . . ?
 C12 C7 C8 C9 -0.7(11) . . . . ?
 C12 C7 C13 C14 -115.7(8) . . . . ?
 C12 C7 C13 C15 120.3(8) . . . . ?
 C12 C11 C19 C20 132.4(8) . . . . ?
 C12 C11 C19 C21 -104.2(9) . . . . ?
 C13 C7 C8 C9 177.2(7) . . . . ?
 C13 C7 C12 C2 -1.5(11) . . . . ?
 C13 C7 C12 C11 -178.1(7) . . . . ?
 C16 C9 C10 C11 179.8(7) . . . . ?
 C19 C11 C12 C2 2.7(11) . . . . ?
 C19 C11 C12 C7 179.3(7) . . . . ?
 C22 C23 C24 C25 -1.4(12) . . . . ?
 C22 C23 C24 C31 -178.1(8) . . . . ?
 C23 C22 C27 C6 179.0(7) . . . . ?
 C23 C22 C27 C26 0.6(12) . . . . ?
 C23 C22 C28 C29 -66.1(10) . . . . ?
 C23 C22 C28 C30 57.4(10) . . . . ?
 C23 C24 C25 C26 0.8(12) . . . . ?
 C23 C24 C31 C32 108.8(9) . . . . ?
 C23 C24 C31 C33 -127.7(8) . . . . ?
 C24 C25 C26 C27 0.5(12) . . . . ?
 C24 C25 C26 C34 -176.2(7) . . . . ?
 C25 C24 C31 C32 -67.8(10) . . . . ?
 C25 C24 C31 C33 55.7(10) . . . . ?
 C25 C26 C27 C6 -179.6(7) . . . . ?
 C25 C26 C27 C22 -1.2(12) . . . . ?
 C25 C26 C34 C35 89.7(9) . . . . ?
 C25 C26 C34 C36 -34.8(11) . . . . ?
 C27 C22 C23 C24 0.7(12) . . . . ?
 C27 C22 C28 C29 113.3(9) . . . . ?
 C27 C22 C28 C30 -123.2(9) . . . . ?
 C27 C26 C34 C35 -86.9(9) . . . . ?
 C27 C26 C34 C36 148.5(8) . . . . ?
 C28 C22 C23 C24 -179.9(8) . . . . ?
 C28 C22 C27 C6 -0.4(12) . . . . ?
 C28 C22 C27 C26 -178.8(8) . . . . ?
 C31 C24 C25 C26 177.4(7) . . . . ?
 C34 C26 C27 C6 -2.9(11) . . . . ?
 C34 C26 C27 C22 175.6(7) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
