# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_g1_ortho_p_0_83_a
_database_code_depnum_ccdc_archive 'CCDC 1487885'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_audit_creation_date             2016-06-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014-3
_chemical_name_common            'bis(6-iodohexylammonium) tetraiodoplumbate'
_chemical_name_systematic        'bis(6-iodohexan-1-aminium) tetraiodoplumbate'
_chemical_formula_moiety         '0.5(I8 Pb2), 2(C6 H15 I N)'
_chemical_formula_sum            'C12 H30 I6 N2 Pb'
_chemical_formula_weight         1170.97
_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 0.0033 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'
I I -0.4742 1.8119 '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'
Pb Pb -3.3944 10.1111 '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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   9.0651(11)
_cell_length_b                   8.8852(10)
_cell_length_c                   33.617(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2707.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9128
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.282
_cell_measurement_theta_min      2.424
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.070
_exptl_absorpt_correction_T_max  0.3322
_exptl_absorpt_correction_T_min  0.2406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.7243.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             2064
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 
'Vapor diffusion of ether into acetonitrile'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            48334
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         2.553
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2025
_reflns_number_total             2479
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2479
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.096
_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)+(0.0242P)²+12.7240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          
', alkyl chain is disordered across two positions. Distance and angle restraints were used.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All N(H,H,H,H,H,H) groups
2. Restrained distances
 C2-C3 = C3-C4
 1.55 with sigma of 0.02
 C2A-C3A = C3A-C4A
 1.55 with sigma of 0.02
 C2-C4
 2.539 with sigma of 0.04
 C2A-C4A
 2.539 with sigma of 0.04
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 I3-C6 \\sim I3-C6A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
 N1-C1 \\sim N1-C1A
 with sigma of 0.02
3. Restrained angles
 C2-C3-C4
 fixed at 109.5 with sigma of 0.02
 C2-C3-C4
 fixed at 109.5 with sigma of 0.02
 C2-C3-C4
 fixed at 110 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
6. Others
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(C1A)=Sof(H1AD)=Sof(H1AE)=Sof(C2A)=Sof(H2AA)=
 Sof(H2AB)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C1)=Sof(H1A)=
 Sof(H1B)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C2)=Sof(H2A)=
 Sof(H2B)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C4(H4A,H4B), C5(H5A,H5B), C2(H2A,H2B), C6(H6A,H6B),
 C1A(H1AD,H1AE), C2A(H2AA,H2AB), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C3A(H3AA,H3AB),
  C6A(H6AA,H6AB)
7.b Me refined with riding coordinates:
 N1(H1AA,H1AB,H1AC), N1(H1BD,H1BE,H1BF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pb1 Pb 0.5000 0.5000 0.5000 0.04436(12) Uani 1 2 d S TU P . .
I1 I 0.45352(7) 0.52001(6) 0.59385(2) 0.07092(18) Uani 1 1 d . U . . .
I2 I 0.29253(5) 0.20701(6) 0.49530(2) 0.06695(18) Uani 1 1 d . U . . .
I3 I 0.62141(9) 0.20107(9) 0.80057(2) 0.1034(3) Uani 1 1 d D U . . .
N1 N 0.4274(8) -0.0747(8) 0.5759(2) 0.083(2) Uani 1 1 d D U . . .
H1AA H 0.4462 -0.1014 0.5509 0.124 Uiso 0.688(11) 1 calc R . . A 1
H1AB H 0.4231 -0.1566 0.5911 0.124 Uiso 0.688(11) 1 calc R . . A 1
H1AC H 0.3414 -0.0264 0.5769 0.124 Uiso 0.688(11) 1 calc R . . A 1
H1BD H 0.3396 -0.0546 0.5653 0.124 Uiso 0.312(11) 1 calc R . . A 2
H1BE H 0.4951 -0.0780 0.5568 0.124 Uiso 0.312(11) 1 calc R . . A 2
H1BF H 0.4240 -0.1632 0.5883 0.124 Uiso 0.312(11) 1 calc R . . A 2
C3 C 0.638(2) 0.160(2) 0.6501(5) 0.090(5) Uani 0.688(11) 1 d D U . A 1
H3A H 0.6522 0.2535 0.6357 0.108 Uiso 0.688(11) 1 calc R . . A 1
H3B H 0.7294 0.1035 0.6499 0.108 Uiso 0.688(11) 1 calc R . . A 1
C1 C 0.5495(15) 0.0284(17) 0.5909(4) 0.080(4) Uani 0.688(11) 1 d D U . A 1
H1A H 0.6439 -0.0229 0.5899 0.097 Uiso 0.688(11) 1 calc R . . A 1
H1B H 0.5554 0.1182 0.5745 0.097 Uiso 0.688(11) 1 calc R . . A 1
C4 C 0.5870(15) 0.1904(16) 0.6927(4) 0.082(4) Uani 0.688(11) 1 d D U . A 1
H4A H 0.4837 0.2187 0.6927 0.098 Uiso 0.688(11) 1 calc R . . A 1
H4B H 0.5973 0.0994 0.7085 0.098 Uiso 0.688(11) 1 calc R . . A 1
C5 C 0.6746(17) 0.3109(18) 0.7105(5) 0.094(4) Uani 0.688(11) 1 d D U . A 1
H5A H 0.6680 0.3986 0.6935 0.112 Uiso 0.688(11) 1 calc R . . A 1
H5B H 0.7770 0.2793 0.7109 0.112 Uiso 0.688(11) 1 calc R . . A 1
C2 C 0.5130(15) 0.0685(18) 0.6318(4) 0.083(4) Uani 0.688(11) 1 d D U . A 1
H2A H 0.4974 -0.0223 0.6473 0.099 Uiso 0.688(11) 1 calc R . . A 1
H2B H 0.4226 0.1268 0.6323 0.099 Uiso 0.688(11) 1 calc R . . A 1
C6 C 0.631(3) 0.358(2) 0.7532(5) 0.111(7) Uani 0.688(11) 1 d D U . A 1
H6A H 0.5338 0.4044 0.7514 0.133 Uiso 0.688(11) 1 calc R . . A 1
H6B H 0.6985 0.4369 0.7612 0.133 Uiso 0.688(11) 1 calc R . . A 1
C1A C 0.468(3) 0.048(3) 0.6057(10) 0.082(7) Uani 0.312(11) 1 d D U . A 2
H1AD H 0.4676 0.1438 0.5919 0.098 Uiso 0.312(11) 1 calc R . . A 2
H1AE H 0.3911 0.0522 0.6258 0.098 Uiso 0.312(11) 1 calc R . . A 2
C2A C 0.610(3) 0.031(3) 0.6258(9) 0.078(6) Uani 0.312(11) 1 d D U . A 2
H2AA H 0.6788 -0.0141 0.6071 0.094 Uiso 0.312(11) 1 calc R . . A 2
H2AB H 0.5974 -0.0398 0.6475 0.094 Uiso 0.312(11) 1 calc R . . A 2
C4A C 0.626(4) 0.275(4) 0.6765(8) 0.092(7) Uani 0.312(11) 1 d D U . A 2
H4AA H 0.6841 0.3670 0.6767 0.110 Uiso 0.312(11) 1 calc R . . A 2
H4AB H 0.5244 0.3037 0.6711 0.110 Uiso 0.312(11) 1 calc R . . A 2
C5A C 0.632(4) 0.208(4) 0.7158(9) 0.088(7) Uani 0.312(11) 1 d D U . A 2
H5AA H 0.7309 0.1699 0.7207 0.106 Uiso 0.312(11) 1 calc R . . A 2
H5AB H 0.5639 0.1245 0.7173 0.106 Uiso 0.312(11) 1 calc R . . A 2
C3A C 0.681(5) 0.175(5) 0.6425(14) 0.086(8) Uani 0.312(11) 1 d D U . A 2
H3AA H 0.7799 0.1460 0.6500 0.103 Uiso 0.312(11) 1 calc R . . A 2
H3AB H 0.6910 0.2415 0.6198 0.103 Uiso 0.312(11) 1 calc R . . A 2
C6A C 0.593(6) 0.327(3) 0.7477(7) 0.092(8) Uani 0.312(11) 1 d D U . A 2
H6AA H 0.4916 0.3615 0.7448 0.110 Uiso 0.312(11) 1 calc R . . A 2
H6AB H 0.6587 0.4126 0.7467 0.110 Uiso 0.312(11) 1 calc R . . A 2


_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
Pb1 I1 3.1880(7) 5_666 ?
Pb1 I1 3.1881(7) . ?
Pb1 I2 3.2311(5) 4_556 ?
Pb1 I2 3.2154(5) 5_666 ?
Pb1 I2 3.2154(5) . ?
Pb1 I2 3.2311(5) 8_665 ?
I2 Pb1 3.2312(5) 4_456 ?
I3 C6 2.120(14) . ?
I3 C6A 2.117(19) . ?
N1 H1AA 0.8900 . ?
N1 H1AB 0.8900 . ?
N1 H1AC 0.8900 . ?
N1 H1BD 0.8900 . ?
N1 H1BE 0.8900 . ?
N1 H1BF 0.8900 . ?
N1 C1 1.523(14) . ?
N1 C1A 1.52(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.530(13) . ?
C3 C2 1.522(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.459(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.461(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.546(18) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1A H1AD 0.9700 . ?
C1A H1AE 0.9700 . ?
C1A C2A 1.46(2) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.537(19) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C4A C5A 1.45(2) . ?
C4A C3A 1.534(15) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.55(2) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?

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 Pb1 I1 180.00(2) 5_666 . ?
I1 Pb1 I2 90.944(15) 5_666 5_666 ?
I1 Pb1 I2 84.732(15) . 8_665 ?
I1 Pb1 I2 84.731(15) 5_666 4_556 ?
I1 Pb1 I2 89.056(15) 5_666 . ?
I1 Pb1 I2 89.056(15) . 5_666 ?
I1 Pb1 I2 95.268(15) . 4_556 ?
I1 Pb1 I2 90.944(15) . . ?
I1 Pb1 I2 95.269(15) 5_666 8_665 ?
I2 Pb1 I2 91.236(9) 5_666 8_665 ?
I2 Pb1 I2 180.00(2) 8_665 4_556 ?
I2 Pb1 I2 91.235(9) . 4_556 ?
I2 Pb1 I2 180.0 . 5_666 ?
I2 Pb1 I2 88.764(9) 5_666 4_556 ?
I2 Pb1 I2 88.765(9) . 8_665 ?
Pb1 I2 Pb1 159.802(19) . 4_456 ?
H1AA N1 H1AB 109.5 . . ?
H1AA N1 H1AC 109.5 . . ?
H1AB N1 H1AC 109.5 . . ?
H1BD N1 H1BE 109.5 . . ?
H1BD N1 H1BF 109.5 . . ?
H1BE N1 H1BF 109.5 . . ?
C1 N1 H1AA 109.5 . . ?
C1 N1 H1AB 109.5 . . ?
C1 N1 H1AC 109.5 . . ?
C1A N1 H1BD 109.5 . . ?
C1A N1 H1BE 109.5 . . ?
C1A N1 H1BF 109.5 . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
C2 C3 C4 104.4(12) . . ?
N1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 N1 107.1(10) . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.4(12) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
C4 C5 C6 116.0(14) . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C3 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 C3 110.0(12) . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
I3 C6 H6A 106.9 . . ?
I3 C6 H6B 106.9 . . ?
C5 C6 I3 121.9(13) . . ?
C5 C6 H6A 106.9 . . ?
C5 C6 H6B 106.9 . . ?
H6A C6 H6B 106.7 . . ?
N1 C1A H1AD 108.3 . . ?
N1 C1A H1AE 108.3 . . ?
H1AD C1A H1AE 107.4 . . ?
C2A C1A N1 116(2) . . ?
C2A C1A H1AD 108.3 . . ?
C2A C1A H1AE 108.3 . . ?
C1A C2A H2AA 108.1 . . ?
C1A C2A H2AB 108.1 . . ?
C1A C2A C3A 117(3) . . ?
H2AA C2A H2AB 107.3 . . ?
C3A C2A H2AA 108.1 . . ?
C3A C2A H2AB 108.1 . . ?
H4AA C4A H4AB 107.5 . . ?
C5A C4A H4AA 108.5 . . ?
C5A C4A H4AB 108.5 . . ?
C5A C4A C3A 115(4) . . ?
C3A C4A H4AA 108.5 . . ?
C3A C4A H4AB 108.5 . . ?
C4A C5A H5AA 109.7 . . ?
C4A C5A H5AB 109.7 . . ?
C4A C5A C6A 110(2) . . ?
H5AA C5A H5AB 108.2 . . ?
C6A C5A H5AA 109.7 . . ?
C6A C5A H5AB 109.7 . . ?
C2A C3A H3AA 105.2 . . ?
C2A C3A H3AB 105.2 . . ?
C4A C3A C2A 129(3) . . ?
C4A C3A H3AA 105.2 . . ?
C4A C3A H3AB 105.2 . . ?
H3AA C3A H3AB 105.9 . . ?
I3 C6A H6AA 111.6 . . ?
I3 C6A H6AB 111.6 . . ?
C5A C6A I3 101.1(17) . . ?
C5A C6A H6AA 111.6 . . ?
C5A C6A H6AB 111.6 . . ?
H6AA C6A H6AB 109.4 . . ?

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
C1A_b N1 C1_a C2_a 24(2) . . . . ?
N1 C1 C2 C3 174.8(15) . . . . ?
N1 C1A C2A C3A 157(3) . . . . ?
C3 C4 C5 C6 177.5(17) . . . . ?
C1 N1 C1A C2A -44(2) . . . . ?
C4 C3 C2 C1 -178.7(16) . . . . ?
C4 C5 C6 I3 56(2) . . . . ?
C2 C3 C4 C5 -164.2(16) . . . . ?
C1A C2A C3A C4A 66(7) . . . . ?
C4A C5A C6A I3 -177(3) . . . . ?
C5A C4A C3A C2A 69(7) . . . . ?
C3A C4A C5A C6A 173(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mitegen micromount loop'
_olex2_submission_original_sample_id MS10
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Moisture-sensitive,Light-sensitive'
