# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_cort
_database_code_depnum_ccdc_archive 'CCDC 2443040'
loop_
_audit_author_name
_audit_author_address
'Santiago Uriel Rubio' 'University Zaragoza'
_audit_update_record             
;
2025-04-11 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H25 Br I N, C15 H25 I N, Br'
_chemical_formula_sum            'C30 H50 Br2 I2 N2'
_chemical_formula_weight         852.32
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3482(7)
_cell_length_b                   15.3153(9)
_cell_length_c                   16.1789(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.111(6)
_cell_angle_gamma                90
_cell_volume                     3462.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2496
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.5170
_cell_measurement_theta_min      3.4630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourles
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.1379
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14809
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.255
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_min         3.165
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3046
_reflns_number_total             4950
_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       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL Bruker'
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4950
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.004
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          ?
_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:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C), C35(H35A,H35B,H35C)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C21(H21), C23(H23), C24(H24), C25(H25)
;
_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
Br1 Br 0.28683(7) 0.23548(8) 0.17939(8) 0.0366(3) Uani 1 1 d . . . . .
Br2 Br 0.78869(7) 0.26908(8) 0.20070(7) 0.0351(3) Uani 1 1 d . . . . .
I1 I 0.12499(5) 0.37606(5) 0.21993(5) 0.0330(2) Uani 1 1 d . . . A 1
N1 N -0.1065(5) 0.5181(6) 0.2872(5) 0.025(2) Uani 1 1 d . . . A 1
C1 C -0.0522(7) 0.4553(7) 0.2632(6) 0.027(3) Uani 1 1 d . . . A 1
H1 H -0.075521 0.398629 0.254235 0.032 Uiso 1 1 calc R U . A 1
C2 C 0.0372(7) 0.4749(7) 0.2522(7) 0.033(3) Uani 1 1 d . . . A 1
C3 C 0.0712(7) 0.5599(8) 0.2650(7) 0.032(3) Uani 1 1 d . . . A 1
H3 H 0.131921 0.573811 0.257715 0.038 Uiso 1 1 calc R U . A 1
C4 C 0.0140(7) 0.6238(7) 0.2889(7) 0.037(3) Uani 1 1 d . . . A 1
H4 H 0.035967 0.680925 0.298038 0.045 Uiso 1 1 calc R U . A 1
C5 C -0.0774(8) 0.6013(8) 0.2992(7) 0.044(3) Uani 1 1 d . . . A 1
H5 H -0.117256 0.643384 0.314105 0.053 Uiso 1 1 calc R U . A 1
C6 C -0.2011(6) 0.4969(7) 0.3039(7) 0.032(3) Uani 1 1 d . . . A 1
H6A H -0.228815 0.447919 0.268823 0.039 Uiso 1 1 calc R U . A 1
H6B H -0.243617 0.546562 0.289087 0.039 Uiso 1 1 calc R U . A 1
C7 C -0.1915(6) 0.4742(7) 0.3968(7) 0.036(3) Uani 1 1 d . . . A 1
H7A H -0.170697 0.413995 0.405788 0.044 Uiso 1 1 calc R U . A 1
H7B H -0.142219 0.510751 0.430925 0.044 Uiso 1 1 calc R U . A 1
C8 C -0.2830(7) 0.4857(7) 0.4272(7) 0.037(3) Uani 1 1 d . . . A 1
H8A H -0.331576 0.447451 0.394532 0.044 Uiso 1 1 calc R U . A 1
H8B H -0.305181 0.545318 0.416103 0.044 Uiso 1 1 calc R U . A 1
C9 C -0.2729(7) 0.4663(7) 0.5215(7) 0.040(3) Uani 1 1 d . . . A 1
H9A H -0.252537 0.406241 0.532848 0.048 Uiso 1 1 calc R U . A 1
H9B H -0.223799 0.503790 0.554637 0.048 Uiso 1 1 calc R U . A 1
C10 C -0.3662(7) 0.4807(7) 0.5492(7) 0.040(3) Uani 1 1 d . . . A 1
H10A H -0.412178 0.437071 0.522335 0.048 Uiso 1 1 calc R U . A 1
H10B H -0.391581 0.537574 0.529462 0.048 Uiso 1 1 calc R U . A 1
C11 C -0.3553(7) 0.4757(8) 0.6451(7) 0.042(3) Uani 1 1 d . . . A 1
H11A H -0.309348 0.519497 0.671745 0.051 Uiso 1 1 calc R U . A 1
H11B H -0.329391 0.418976 0.664680 0.051 Uiso 1 1 calc R U . A 1
C12 C -0.4482(7) 0.4896(8) 0.6742(7) 0.043(3) Uani 1 1 d . . . A 1
H12A H -0.478564 0.542350 0.647865 0.051 Uiso 1 1 calc R U . A 1
H12B H -0.490903 0.441222 0.653672 0.051 Uiso 1 1 calc R U . A 1
C13 C -0.4377(7) 0.4969(8) 0.7680(7) 0.047(4) Uani 1 1 d . . . A 1
H13A H -0.402859 0.550015 0.787500 0.056 Uiso 1 1 calc R U . A 1
H13B H -0.399594 0.448128 0.795166 0.056 Uiso 1 1 calc R U . A 1
C14 C -0.5320(8) 0.4980(9) 0.7966(8) 0.062(4) Uani 1 1 d . . . A 1
H14A H -0.568492 0.548639 0.771827 0.075 Uiso 1 1 calc R U . A 1
H14B H -0.568430 0.446526 0.774119 0.075 Uiso 1 1 calc R U . A 1
C15 C -0.5228(8) 0.5003(9) 0.8895(8) 0.073(5) Uani 1 1 d . . . A 1
H15A H -0.585316 0.500859 0.901461 0.110 Uiso 1 1 calc R U . A 1
H15B H -0.488500 0.449561 0.914776 0.110 Uiso 1 1 calc R U . A 1
H15C H -0.488562 0.551892 0.912479 0.110 Uiso 1 1 calc R U . A 1
I20 I 0.65262(5) 0.25186(5) 0.33141(5) 0.0359(2) Uani 1 1 d . . . B 2
N20 N 0.4133(5) 0.2637(6) 0.4528(6) 0.031(2) Uani 1 1 d . . . B 2
C21 C 0.4699(7) 0.2605(7) 0.3950(7) 0.036(3) Uani 1 1 d . . . B 2
H21 H 0.442564 0.267243 0.337439 0.043 Uiso 1 1 calc R U . B 2
C22 C 0.5676(6) 0.2474(7) 0.4218(7) 0.029(3) Uani 1 1 d . . . B 2
C23 C 0.6064(7) 0.2409(7) 0.5072(7) 0.034(3) Uani 1 1 d . . . B 2
H23 H 0.672286 0.234921 0.526441 0.041 Uiso 1 1 calc R U . B 2
C24 C 0.5486(7) 0.2432(7) 0.5650(7) 0.039(3) Uani 1 1 d . . . B 2
H24 H 0.574620 0.235825 0.622703 0.047 Uiso 1 1 calc R U . B 2
C25 C 0.4515(7) 0.2566(7) 0.5356(7) 0.035(3) Uani 1 1 d . . . B 2
H25 H 0.412351 0.260707 0.574012 0.042 Uiso 1 1 calc R U . B 2
C26 C 0.3093(6) 0.2760(7) 0.4212(7) 0.040(3) Uani 1 1 d . . . B 2
H26A H 0.297485 0.314832 0.372534 0.048 Uiso 1 1 calc R U . B 2
H26B H 0.282596 0.302579 0.465091 0.048 Uiso 1 1 calc R U . B 2
C27 C 0.2612(7) 0.1887(7) 0.3959(7) 0.039(3) Uani 1 1 d . . . B 2
H27A H 0.296135 0.158518 0.359642 0.046 Uiso 1 1 calc R U . B 2
H27B H 0.196997 0.199356 0.362636 0.046 Uiso 1 1 calc R U . B 2
C28 C 0.2549(7) 0.1290(7) 0.4694(7) 0.038(3) Uani 1 1 d . . . B 2
H28A H 0.224283 0.159938 0.508348 0.045 Uiso 1 1 calc R U . B 2
H28B H 0.318915 0.113037 0.499828 0.045 Uiso 1 1 calc R U . B 2
C29 C 0.1982(7) 0.0466(7) 0.4383(7) 0.040(3) Uani 1 1 d . . . B 2
H29A H 0.137795 0.063058 0.400946 0.048 Uiso 1 1 calc R U . B 2
H29B H 0.233544 0.012105 0.405451 0.048 Uiso 1 1 calc R U . B 2
C30 C 0.1783(8) -0.0090(7) 0.5101(8) 0.047(4) Uani 1 1 d . . . B 2
H30A H 0.238711 -0.028289 0.545380 0.056 Uiso 1 1 calc R U . B 2
H30B H 0.146515 0.026668 0.544920 0.056 Uiso 1 1 calc R U . B 2
C31 C 0.1167(7) -0.0884(7) 0.4799(7) 0.043(3) Uani 1 1 d . . . B 2
H31A H 0.152358 -0.127318 0.451111 0.052 Uiso 1 1 calc R U . B 2
H31B H 0.060393 -0.069457 0.438493 0.052 Uiso 1 1 calc R U . B 2
C32 C 0.0844(7) -0.1398(8) 0.5486(7) 0.045(3) Uani 1 1 d . . . B 2
H32A H 0.042497 -0.103531 0.573443 0.055 Uiso 1 1 calc R U . B 2
H32B H 0.139773 -0.154590 0.592999 0.055 Uiso 1 1 calc R U . B 2
C33 C 0.0309(8) -0.2246(8) 0.5139(8) 0.055(4) Uani 1 1 d . . . B 2
H33A H -0.021739 -0.209752 0.466822 0.066 Uiso 1 1 calc R U . B 2
H33B H 0.074310 -0.262046 0.492100 0.066 Uiso 1 1 calc R U . B 2
C34 C -0.0072(8) -0.2738(8) 0.5775(8) 0.058(4) Uani 1 1 d . . . B 2
H34A H -0.048608 -0.235985 0.601342 0.070 Uiso 1 1 calc R U . B 2
H34B H 0.045451 -0.291789 0.623254 0.070 Uiso 1 1 calc R U . B 2
C35 C -0.0626(7) -0.3531(8) 0.5398(8) 0.059(4) Uani 1 1 d . . . B 2
H35A H -0.086067 -0.383182 0.582995 0.088 Uiso 1 1 calc R U . B 2
H35B H -0.115501 -0.335448 0.495216 0.088 Uiso 1 1 calc R U . B 2
H35C H -0.021495 -0.391220 0.517115 0.088 Uiso 1 1 calc R U . B 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
I1 C2 2.110(10) . ?
N1 C1 1.349(11) . ?
N1 C5 1.340(12) . ?
N1 C6 1.479(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.367(12) . ?
C2 C3 1.389(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.401(12) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.519(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.514(11) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.529(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.521(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.526(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.527(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.494(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.526(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.479(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
I20 C22 2.107(10) . ?
N20 C21 1.372(11) . ?
N20 C25 1.332(12) . ?
N20 C26 1.476(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(12) . ?
C22 C23 1.371(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(12) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.518(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.518(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.524(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.519(13) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.517(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.518(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.548(14) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.477(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.502(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

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
C1 N1 C6 120.6(9) . . ?
C5 N1 C1 122.5(9) . . ?
C5 N1 C6 116.8(9) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0(10) . . ?
C2 C1 H1 120.0 . . ?
C1 C2 I1 120.3(8) . . ?
C1 C2 C3 119.6(10) . . ?
C3 C2 I1 120.0(7) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(9) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(10) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 119.1(11) . . ?
N1 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
N1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
N1 C6 C7 110.5(8) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.9(8) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C7 C8 C9 114.1(8) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 C8 112.0(9) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C9 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C9 C10 C11 113.5(9) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C10 C11 C12 114.3(9) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 C11 115.5(9) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
C12 C13 C14 114.6(9) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 115.3(10) . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 N20 C26 118.5(10) . . ?
C25 N20 C21 120.7(9) . . ?
C25 N20 C26 120.8(9) . . ?
N20 C21 H21 119.8 . . ?
N20 C21 C22 120.3(11) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 I20 118.8(8) . . ?
C23 C22 I20 122.3(7) . . ?
C23 C22 C21 118.5(10) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(10) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(11) . . ?
C25 C24 H24 120.6 . . ?
N20 C25 C24 120.8(10) . . ?
N20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
N20 C26 H26A 109.7 . . ?
N20 C26 H26B 109.7 . . ?
N20 C26 C27 110.0(9) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C26 C27 C28 115.0(10) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.2(9) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 113.0(10) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C29 113.6(10) . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 108.4 . . ?
C30 C31 H31B 108.4 . . ?
C30 C31 C32 115.6(10) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C31 C32 C33 112.2(10) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C32 114.0(11) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C33 C34 C35 112.0(11) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
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 . . ?

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
I1 C2 C3 C4 -177.9(8) . . . . ?
N1 C1 C2 I1 177.3(7) . . . . ?
N1 C1 C2 C3 -0.5(16) . . . . ?
N1 C6 C7 C8 157.6(9) . . . . ?
C1 N1 C5 C4 -1.9(17) . . . . ?
C1 N1 C6 C7 91.0(12) . . . . ?
C1 C2 C3 C4 -0.1(17) . . . . ?
C2 C3 C4 C5 -0.3(17) . . . . ?
C3 C4 C5 N1 1.2(17) . . . . ?
C5 N1 C1 C2 1.6(16) . . . . ?
C5 N1 C6 C7 -87.4(12) . . . . ?
C6 N1 C1 C2 -176.7(9) . . . . ?
C6 N1 C5 C4 176.4(9) . . . . ?
C6 C7 C8 C9 -177.8(10) . . . . ?
C7 C8 C9 C10 178.8(9) . . . . ?
C8 C9 C10 C11 -171.1(10) . . . . ?
C9 C10 C11 C12 -179.7(9) . . . . ?
C10 C11 C12 C13 -172.2(11) . . . . ?
C11 C12 C13 C14 -172.0(10) . . . . ?
C12 C13 C14 C15 176.8(12) . . . . ?
I20 C22 C23 C24 176.3(9) . . . . ?
N20 C21 C22 I20 -175.8(8) . . . . ?
N20 C21 C22 C23 -2.4(17) . . . . ?
N20 C26 C27 C28 72.4(11) . . . . ?
C21 N20 C25 C24 -2.0(17) . . . . ?
C21 N20 C26 C27 84.8(12) . . . . ?
C21 C22 C23 C24 3.1(18) . . . . ?
C22 C23 C24 C25 -3.3(18) . . . . ?
C23 C24 C25 N20 2.7(18) . . . . ?
C25 N20 C21 C22 1.9(17) . . . . ?
C25 N20 C26 C27 -95.8(12) . . . . ?
C26 N20 C21 C22 -178.8(9) . . . . ?
C26 N20 C25 C24 178.6(10) . . . . ?
C26 C27 C28 C29 175.1(8) . . . . ?
C27 C28 C29 C30 -172.1(9) . . . . ?
C28 C29 C30 C31 176.5(9) . . . . ?
C29 C30 C31 C32 -172.6(9) . . . . ?
C30 C31 C32 C33 -174.2(9) . . . . ?
C31 C32 C33 C34 -176.3(10) . . . . ?
C32 C33 C34 C35 177.2(9) . . . . ?

_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
;
####################################################################### 
# 
# 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_pyr18ibr
_database_code_depnum_ccdc_archive 'CCDC 2443041'
loop_
_audit_author_name
_audit_author_address
'Santiago Uriel Rubio' 'University Zaragoza'
_audit_update_record             
;
2025-04-11 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C23 H41 I N'
_chemical_formula_sum            'C23 H41 Br I N'
_chemical_formula_weight         538.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         C23H41BrIN
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'
Br Br -0.6763 1.2805 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9566(9)
_cell_length_b                   10.6160(7)
_cell_length_c                   31.0148(12)
_cell_angle_alpha                85.442(4)
_cell_angle_beta                 83.365(6)
_cell_angle_gamma                78.292(8)
_cell_volume                     2543.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4961
_cell_measurement_temperature    150.30(16)
_cell_measurement_theta_max      72.5490
_cell_measurement_theta_min      4.1850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.757
_exptl_absorpt_correction_T_max  0.386
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourles
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1096
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 -3 0.1790
-5 0 -3 0.1066
0 -7 3 0.1312
5 2 2 0.1277
0 2 19 0.0515
0 -2 -19 0.0496

_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.101
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0066 6.9846 -3.0065 -0.1094 -0.2319 1.0244
-4.9713 0.0086 -2.9980 -0.4273 -0.8863 -0.0345
-0.0066 -6.9846 3.0065 0.1094 0.2319 -1.0244
4.9731 1.9869 1.9965 0.3896 0.8227 0.3285
0.0054 2.0082 18.9468 0.8689 -0.4370 0.1029
-0.0054 -2.0082 -18.9468 -0.8689 0.4370 -0.1029

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            16080
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.495
_diffrn_reflns_theta_max         66.495
_diffrn_reflns_theta_min         4.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.30(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_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    -23.00  46.00   1.00    3.00    --  -37.50 -19.00 150.00   69
  2  ω    -97.00 -54.00   1.00    3.00    --  -37.50 125.00   0.00   43
  3  ω    -67.00 -34.00   1.00    3.00    --  -37.50 125.00 -60.00   33
  4  ω    -73.00  47.00   1.00    3.00    --  -37.50  57.00-150.00  120
  5  ω    -92.00 -11.00   1.00    3.00    --  -37.50 -57.00  30.00   81
  6  ω    -71.00 -18.00   1.00    3.00    --  -37.50 125.00-120.00   53
  7  ω    -95.00 -20.00   1.00    3.00    --  -37.50 125.00-150.00   75
  8  ω   -121.00 -95.00   1.00    3.00    --  -37.50-125.00 -30.00   26
  9  ω   -121.00 -81.00   1.00    3.00    --  -37.50 -19.00 150.00   40
 10  ω   -122.00 -91.00   1.00    3.00    --  -37.50 -99.00-150.00   31
 11  ω   -120.00 -81.00   1.00    3.00    --  -37.50-125.00-150.00   39
 12  ω    -19.00   8.00   1.00    3.00    --   37.50 -99.00 150.00   27
 13  ω     93.00 158.00   1.00    6.00    --  110.55  45.00 -60.00   65
 14  ω     33.00  96.00   1.00    6.00    --  110.55-111.00  30.00   63
 15  ω     27.00 109.00   1.00    6.00    --  110.55-111.00  90.00   82
 16  ω     30.00  64.00   1.00    6.00    --  110.55 -30.00 -30.00   34
 17  ω     72.00  99.00   1.00    6.00    --  110.55  77.00  30.00   27
 18  ω     70.00  97.00   1.00    6.00    --  110.55-111.00-180.00   27
 19  ω     31.00 110.00   1.00    6.00    --  110.55-111.00-120.00   79
 20  ω     84.00 111.00   1.00    6.00    --  110.55-111.00 -60.00   27
 21  ω     25.00  53.00   1.00    6.00    --  110.55-111.00 -60.00   28
 22  ω    113.00 156.00   1.00    6.00    --  110.55  77.00  30.00   43
 23  ω     39.00 135.00   1.00    6.00    --  110.55  15.00-120.00   96
 24  ω     32.00  67.00   1.00    6.00    --  110.55 -30.00  60.00   35
 25  ω     29.00  61.00   1.00    6.00    --  110.55 -30.00 -60.00   32
 26  ω     75.00 146.00   1.00    6.00    --  110.55  45.00  90.00   71
 27  ω     28.00 135.00   1.00    6.00    --  110.55 -61.00  60.00  107
 28  ω     37.00 148.00   1.00    6.00    --  110.55 -61.00-150.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0585570000
_diffrn_orient_matrix_UB_12      0.0038409000
_diffrn_orient_matrix_UB_13      0.0454384000
_diffrn_orient_matrix_UB_21      0.1895016000
_diffrn_orient_matrix_UB_22      -0.0414432000
_diffrn_orient_matrix_UB_23      -0.0187274000
_diffrn_orient_matrix_UB_31      0.0130179000
_diffrn_orient_matrix_UB_32      0.1424929000
_diffrn_orient_matrix_UB_33      -0.0096771000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5731
_reflns_number_total             8927
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         5.103
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.1331
_refine_ls_restrained_S_all      1.027
_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)+(0.1915P)²+68.0620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3353
_refine_ls_wR_factor_ref         0.3803
_refine_special_details          ?
_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:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
  C21(H21A,H21B), C22(H22A,H22B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,
 H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B),
  C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C31(H31), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br1 Br -0.0867(3) 0.8136(3) 0.03191(9) 0.0644(8) Uani 1 1 d . . . . .
Br2 Br 0.5460(3) 0.3372(2) 0.16538(7) 0.0514(6) Uani 1 1 d . . . . .
I1 I 0.53281(15) -0.04827(11) 0.07043(4) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.109(2) 0.1898(13) 0.1428(5) 0.039(4) Uani 1 1 d . . . . .
C1 C 0.264(2) 0.1337(17) 0.1267(5) 0.034(4) Uani 1 1 d . . . . .
H1 H 0.361626 0.155490 0.135867 0.040 Uiso 1 1 calc R U . . .
C2 C 0.283(3) 0.0395(17) 0.0953(5) 0.037(4) Uani 1 1 d . . . . .
C3 C 0.138(2) 0.0150(14) 0.0815(5) 0.033(4) Uani 1 1 d . . . . .
H3 H 0.147549 -0.042695 0.059924 0.039 Uiso 1 1 calc R U . . .
C4 C -0.023(2) 0.0744(19) 0.0990(6) 0.044(4) Uani 1 1 d . . . . .
H4 H -0.121102 0.052075 0.090423 0.053 Uiso 1 1 calc R U . . .
C5 C -0.041(3) 0.1678(16) 0.1294(6) 0.040(4) Uani 1 1 d . . . . .
H5 H -0.148961 0.212839 0.140048 0.048 Uiso 1 1 calc R U . . .
C6 C 0.085(3) 0.2914(18) 0.1750(6) 0.047(5) Uani 1 1 d . . . . .
H6A H -0.007679 0.361265 0.167370 0.056 Uiso 1 1 calc R U . . .
H6B H 0.189628 0.325988 0.173321 0.056 Uiso 1 1 calc R U . . .
C7 C 0.043(3) 0.2412(19) 0.2217(6) 0.046(5) Uani 1 1 d . . . . .
H7A H 0.129090 0.166207 0.228947 0.055 Uiso 1 1 calc R U . . .
H7B H -0.068740 0.216087 0.224748 0.055 Uiso 1 1 calc R U . . .
C8 C 0.040(3) 0.348(2) 0.2524(6) 0.052(5) Uani 1 1 d . . . . .
H8A H 0.156634 0.362956 0.251861 0.063 Uiso 1 1 calc R U . . .
H8B H -0.030549 0.426576 0.241379 0.063 Uiso 1 1 calc R U . . .
C9 C -0.027(3) 0.320(2) 0.2987(6) 0.048(5) Uani 1 1 d . . . . .
H9A H 0.046794 0.243652 0.310454 0.058 Uiso 1 1 calc R U . . .
H9B H -0.141800 0.302002 0.299473 0.058 Uiso 1 1 calc R U . . .
C10 C -0.033(3) 0.4319(19) 0.3273(6) 0.044(4) Uani 1 1 d . . . . .
H10A H 0.083520 0.446301 0.327588 0.053 Uiso 1 1 calc R U . . .
H10B H -0.100075 0.509154 0.314243 0.053 Uiso 1 1 calc R U . . .
C11 C -0.110(3) 0.4115(19) 0.3740(6) 0.044(4) Uani 1 1 d . . . . .
H11A H -0.041322 0.335696 0.387503 0.053 Uiso 1 1 calc R U . . .
H11B H -0.225763 0.395833 0.373926 0.053 Uiso 1 1 calc R U . . .
C12 C -0.117(3) 0.527(2) 0.4010(6) 0.047(5) Uani 1 1 d . . . . .
H12A H -0.182917 0.602763 0.386977 0.056 Uiso 1 1 calc R U . . .
H12B H -0.000364 0.541308 0.401328 0.056 Uiso 1 1 calc R U . . .
C13 C -0.196(3) 0.5111(18) 0.4479(6) 0.040(4) Uani 1 1 d . . . . .
H13A H -0.312212 0.495515 0.447459 0.048 Uiso 1 1 calc R U . . .
H13B H -0.129468 0.435508 0.461894 0.048 Uiso 1 1 calc R U . . .
C14 C -0.206(3) 0.6262(18) 0.4752(5) 0.040(4) Uani 1 1 d . . . . .
H14A H -0.089874 0.640977 0.475823 0.048 Uiso 1 1 calc R U . . .
H14B H -0.271401 0.701909 0.460866 0.048 Uiso 1 1 calc R U . . .
C15 C -0.287(3) 0.6124(18) 0.5214(5) 0.039(4) Uani 1 1 d . . . . .
H15A H -0.221054 0.536870 0.535748 0.047 Uiso 1 1 calc R U . . .
H15B H -0.402679 0.597861 0.520784 0.047 Uiso 1 1 calc R U . . .
C16 C -0.295(3) 0.7274(19) 0.5479(5) 0.044(5) Uani 1 1 d . . . . .
H16A H -0.361736 0.802587 0.533727 0.053 Uiso 1 1 calc R U . . .
H16B H -0.178788 0.742763 0.548032 0.053 Uiso 1 1 calc R U . . .
C17 C -0.373(3) 0.7140(17) 0.5946(6) 0.038(4) Uani 1 1 d . . . . .
H17A H -0.305136 0.639452 0.608937 0.046 Uiso 1 1 calc R U . . .
H17B H -0.488465 0.697725 0.594537 0.046 Uiso 1 1 calc R U . . .
C18 C -0.382(3) 0.8304(18) 0.6207(6) 0.041(4) Uani 1 1 d . . . . .
H18A H -0.266199 0.844510 0.621775 0.049 Uiso 1 1 calc R U . . .
H18B H -0.446056 0.905545 0.605761 0.049 Uiso 1 1 calc R U . . .
C19 C -0.466(3) 0.8186(19) 0.6666(6) 0.046(5) Uani 1 1 d . . . . .
H19A H -0.404702 0.742091 0.681333 0.056 Uiso 1 1 calc R U . . .
H19B H -0.583737 0.807137 0.665555 0.056 Uiso 1 1 calc R U . . .
C20 C -0.470(3) 0.935(2) 0.6928(6) 0.046(5) Uani 1 1 d . . . . .
H20A H -0.352444 0.942241 0.695449 0.055 Uiso 1 1 calc R U . . .
H20B H -0.524231 1.011719 0.676878 0.055 Uiso 1 1 calc R U . . .
C21 C -0.564(3) 0.9296(19) 0.7375(6) 0.046(5) Uani 1 1 d . . . . .
H21A H -0.515555 0.849496 0.752750 0.055 Uiso 1 1 calc R U . . .
H21B H -0.683958 0.928543 0.734820 0.055 Uiso 1 1 calc R U . . .
C22 C -0.556(4) 1.040(2) 0.7645(7) 0.063(6) Uani 1 1 d . . . . .
H22A H -0.590627 1.120211 0.747497 0.076 Uiso 1 1 calc R U . . .
H22B H -0.437463 1.034708 0.770024 0.076 Uiso 1 1 calc R U . . .
C23 C -0.668(3) 1.047(2) 0.8079(7) 0.059(6) Uani 1 1 d . . . . .
H23A H -0.779626 1.032032 0.804114 0.089 Uiso 1 1 calc R U . . .
H23B H -0.679340 1.131478 0.818713 0.089 Uiso 1 1 calc R U . . .
H23C H -0.614200 0.983489 0.828402 0.089 Uiso 1 1 calc R U . . .
I30 I 0.70946(16) 0.29187(11) 0.01969(4) 0.0408(4) Uani 1 1 d . . . . .
N30 N 0.2762(19) 0.5415(14) 0.0839(5) 0.034(3) Uani 1 1 d . . . . .
C31 C 0.434(2) 0.4793(16) 0.0709(5) 0.033(4) Uiso 1 1 d . . . . .
H31 H 0.529254 0.506486 0.079242 0.039 Uiso 1 1 calc R U . . .
C32 C 0.459(2) 0.3784(15) 0.0461(6) 0.034(4) Uani 1 1 d . . . . .
C33 C 0.317(3) 0.3347(16) 0.0349(6) 0.042(4) Uani 1 1 d . . . . .
H33 H 0.332164 0.264975 0.017517 0.050 Uiso 1 1 calc R U . . .
C34 C 0.155(3) 0.394(2) 0.0496(6) 0.047(5) Uani 1 1 d . . . . .
H34 H 0.060402 0.362511 0.043628 0.057 Uiso 1 1 calc R U . . .
C35 C 0.131(3) 0.503(2) 0.0735(7) 0.053(5) Uani 1 1 d . . . . .
H35 H 0.021010 0.547493 0.082258 0.063 Uiso 1 1 calc R U . . .
C36 C 0.249(3) 0.6566(17) 0.1102(6) 0.044(5) Uani 1 1 d . . . . .
H36A H 0.168189 0.725946 0.097223 0.053 Uiso 1 1 calc R U . . .
H36B H 0.357880 0.685140 0.109774 0.053 Uiso 1 1 calc R U . . .
C37 C 0.180(3) 0.6278(17) 0.1577(6) 0.041(4) Uani 1 1 d . . . . .
H37A H 0.258898 0.557041 0.170764 0.050 Uiso 1 1 calc R U . . .
H37B H 0.068831 0.602855 0.158554 0.050 Uiso 1 1 calc R U . . .
C38 C 0.161(3) 0.7494(19) 0.1835(6) 0.043(5) Uani 1 1 d . . . . .
H38A H 0.273810 0.770135 0.184425 0.052 Uiso 1 1 calc R U . . .
H38B H 0.089984 0.821647 0.168927 0.052 Uiso 1 1 calc R U . . .
C39 C 0.079(3) 0.7280(16) 0.2296(6) 0.037(4) Uani 1 1 d . . . . .
H39A H 0.145800 0.650980 0.242914 0.045 Uiso 1 1 calc R U . . .
H39B H -0.036093 0.713086 0.228277 0.045 Uiso 1 1 calc R U . . .
C40 C 0.069(3) 0.840(2) 0.2583(6) 0.045(5) Uani 1 1 d . . . . .
H40A H 0.184676 0.853758 0.260221 0.054 Uiso 1 1 calc R U . . .
H40B H 0.004908 0.917710 0.244634 0.054 Uiso 1 1 calc R U . . .
C41 C -0.017(3) 0.819(2) 0.3038(6) 0.045(5) Uani 1 1 d . . . . .
H41A H 0.047383 0.742065 0.317686 0.054 Uiso 1 1 calc R U . . .
H41B H -0.132633 0.805949 0.302067 0.054 Uiso 1 1 calc R U . . .
C42 C -0.025(3) 0.9342(17) 0.3318(5) 0.039(4) Uani 1 1 d . . . . .
H42A H 0.091316 0.947159 0.333258 0.046 Uiso 1 1 calc R U . . .
H42B H -0.088132 1.011135 0.317555 0.046 Uiso 1 1 calc R U . . .
C43 C -0.109(3) 0.9184(19) 0.3772(6) 0.042(4) Uani 1 1 d . . . . .
H43A H -0.045768 0.841708 0.391474 0.051 Uiso 1 1 calc R U . . .
H43B H -0.225375 0.904944 0.375717 0.051 Uiso 1 1 calc R U . . .
C44 C -0.119(3) 1.0328(17) 0.4049(6) 0.041(4) Uani 1 1 d . . . . .
H44A H -0.002595 1.047094 0.406086 0.049 Uiso 1 1 calc R U . . .
H44B H -0.183687 1.109262 0.390927 0.049 Uiso 1 1 calc R U . . .
C45 C -0.202(3) 1.0144(17) 0.4512(6) 0.038(4) Uani 1 1 d . . . . .
H45A H -0.136207 0.938880 0.465531 0.045 Uiso 1 1 calc R U . . .
H45B H -0.317858 0.999805 0.450247 0.045 Uiso 1 1 calc R U . . .
C46 C -0.210(3) 1.1321(19) 0.4774(5) 0.041(4) Uani 1 1 d . . . . .
H46A H -0.093667 1.147025 0.477878 0.049 Uiso 1 1 calc R U . . .
H46B H -0.275865 1.207236 0.462989 0.049 Uiso 1 1 calc R U . . .
C47 C -0.291(3) 1.1173(18) 0.5243(5) 0.040(4) Uani 1 1 d . . . . .
H47A H -0.406687 1.101511 0.523730 0.048 Uiso 1 1 calc R U . . .
H47B H -0.224454 1.042325 0.538667 0.048 Uiso 1 1 calc R U . . .
C48 C -0.301(3) 1.2325(19) 0.5508(6) 0.042(4) Uani 1 1 d . . . . .
H48A H -0.185807 1.248294 0.551187 0.051 Uiso 1 1 calc R U . . .
H48B H -0.367977 1.307394 0.536286 0.051 Uiso 1 1 calc R U . . .
C49 C -0.381(3) 1.2198(18) 0.5969(6) 0.043(4) Uani 1 1 d . . . . .
H49A H -0.313925 1.145450 0.611488 0.052 Uiso 1 1 calc R U . . .
H49B H -0.496343 1.203553 0.596526 0.052 Uiso 1 1 calc R U . . .
C50 C -0.392(3) 1.3357(18) 0.6230(6) 0.041(4) Uani 1 1 d . . . . .
H50A H -0.276992 1.353755 0.622661 0.049 Uiso 1 1 calc R U . . .
H50B H -0.462076 1.409657 0.608965 0.049 Uiso 1 1 calc R U . . .
C51 C -0.467(3) 1.3204(18) 0.6696(6) 0.043(5) Uani 1 1 d . . . . .
H51A H -0.395641 1.247295 0.683763 0.052 Uiso 1 1 calc R U . . .
H51B H -0.581079 1.301441 0.669962 0.052 Uiso 1 1 calc R U . . .
C52 C -0.479(3) 1.439(2) 0.6953(6) 0.050(5) Uani 1 1 d . . . . .
H52A H -0.365374 1.459190 0.694367 0.061 Uiso 1 1 calc R U . . .
H52B H -0.553313 1.511201 0.681812 0.061 Uiso 1 1 calc R U . . .
C53 C -0.549(3) 1.419(3) 0.7422(7) 0.062(6) Uani 1 1 d . . . . .
H53A H -0.668923 1.413579 0.743645 0.093 Uiso 1 1 calc R U . . .
H53B H -0.538242 1.490325 0.758153 0.093 Uiso 1 1 calc R U . . .
H53C H -0.485750 1.340648 0.754743 0.093 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 C2 2.101(19) . ?
N1 C1 1.32(2) . ?
N1 C5 1.38(2) . ?
N1 C6 1.50(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.43(2) . ?
C2 C3 1.35(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.38(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(3) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.53(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.53(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.50(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.53(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.53(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.53(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.53(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.53(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.51(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.51(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.51(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.52(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.51(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.52(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.50(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.51(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.52(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
I30 C32 2.115(16) . ?
N30 C31 1.33(2) . ?
N30 C35 1.38(2) . ?
N30 C36 1.49(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.34(2) . ?
C32 C33 1.40(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.35(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.39(3) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.54(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.54(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.52(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.53(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.51(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.54(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.50(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.53(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.53(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.53(2) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.53(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.51(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.50(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.51(2) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.51(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.52(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.51(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?

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
C1 N1 C5 123.7(15) . . ?
C1 N1 C6 121.2(16) . . ?
C5 N1 C6 115.0(16) . . ?
N1 C1 H1 120.1 . . ?
N1 C1 C2 119.9(16) . . ?
C2 C1 H1 120.1 . . ?
C1 C2 I1 118.8(13) . . ?
C3 C2 I1 123.1(12) . . ?
C3 C2 C1 118.0(16) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(15) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(18) . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 116.5(17) . . ?
N1 C5 H5 121.8 . . ?
C4 C5 H5 121.8 . . ?
N1 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
N1 C6 C7 113.0(15) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C8 108.9(16) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C7 114.9(17) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.4(17) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C9 114.4(16) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.5(16) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C11 C12 C13 114.0(17) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 C12 114.7(15) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C13 115.2(15) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C14 C15 C16 114.5(15) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C15 C16 C17 115.0(15) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C16 C17 C18 114.5(15) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.3(15) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C18 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C18 C19 C20 113.7(17) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C19 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C21 C20 C19 114.8(17) . . ?
C21 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C20 C21 C22 114.5(18) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
C21 C22 C23 116(2) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 N30 C35 121.6(16) . . ?
C31 N30 C36 120.9(15) . . ?
C35 N30 C36 117.5(17) . . ?
N30 C31 H31 119.4 . . ?
N30 C31 C32 121.2(16) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 I30 121.3(13) . . ?
C31 C32 C33 119.3(16) . . ?
C33 C32 I30 119.2(12) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(16) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(19) . . ?
C35 C34 H34 119.8 . . ?
N30 C35 C34 118(2) . . ?
N30 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
N30 C36 H36A 109.2 . . ?
N30 C36 H36B 109.2 . . ?
N30 C36 C37 111.9(14) . . ?
H36A C36 H36B 107.9 . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C36 C37 H37A 109.8 . . ?
C36 C37 H37B 109.8 . . ?
C36 C37 C38 109.3(15) . . ?
H37A C37 H37B 108.3 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 C37 110.7(15) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C38 C39 C40 114.0(15) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C41 C40 C39 113.6(17) . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C40 C41 H41A 109.2 . . ?
C40 C41 H41B 109.2 . . ?
C40 C41 C42 112.1(16) . . ?
H41A C41 H41B 107.9 . . ?
C42 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C41 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 C41 114.2(15) . . ?
C43 C42 H42A 108.7 . . ?
C43 C42 H42B 108.7 . . ?
C42 C43 H43A 108.7 . . ?
C42 C43 H43B 108.7 . . ?
C42 C43 C44 114.2(16) . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C43 C44 H44A 108.9 . . ?
C43 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 C43 113.6(15) . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.8 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C44 C45 C46 111.5(14) . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C45 C46 H46A 108.9 . . ?
C45 C46 H46B 108.9 . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 C45 113.3(15) . . ?
C47 C46 H46A 108.9 . . ?
C47 C46 H46B 108.9 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C48 C47 C46 114.3(15) . . ?
C48 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C47 C48 H48A 108.5 . . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C49 C48 C47 115.1(16) . . ?
C49 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C48 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
C48 C49 C50 114.8(16) . . ?
H49A C49 H49B 107.5 . . ?
C50 C49 H49A 108.6 . . ?
C50 C49 H49B 108.6 . . ?
C49 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 C49 114.3(16) . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
C50 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C50 C51 C52 113.8(16) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 112.6(17) . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 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
I1 C2 C3 C4 179.6(14) . . . . ?
N1 C1 C2 I1 -179.9(13) . . . . ?
N1 C1 C2 C3 3(3) . . . . ?
N1 C6 C7 C8 173.9(18) . . . . ?
C1 N1 C5 C4 4(3) . . . . ?
C1 N1 C6 C7 -102(2) . . . . ?
C1 C2 C3 C4 -3(3) . . . . ?
C2 C3 C4 C5 4(3) . . . . ?
C3 C4 C5 N1 -4(3) . . . . ?
C5 N1 C1 C2 -3(3) . . . . ?
C5 N1 C6 C7 83(2) . . . . ?
C6 N1 C1 C2 -178.5(16) . . . . ?
C6 N1 C5 C4 179.4(17) . . . . ?
C6 C7 C8 C9 171(2) . . . . ?
C7 C8 C9 C10 -178(2) . . . . ?
C8 C9 C10 C11 176.6(19) . . . . ?
C9 C10 C11 C12 -178.8(19) . . . . ?
C10 C11 C12 C13 178.9(18) . . . . ?
C11 C12 C13 C14 -179.4(18) . . . . ?
C12 C13 C14 C15 179.2(18) . . . . ?
C13 C14 C15 C16 180.0(18) . . . . ?
C14 C15 C16 C17 -179.1(18) . . . . ?
C15 C16 C17 C18 -179.3(18) . . . . ?
C16 C17 C18 C19 177.7(19) . . . . ?
C17 C18 C19 C20 178.3(18) . . . . ?
C18 C19 C20 C21 175.9(19) . . . . ?
C19 C20 C21 C22 176(2) . . . . ?
C20 C21 C22 C23 173(2) . . . . ?
I30 C32 C33 C34 -176.2(15) . . . . ?
N30 C31 C32 I30 173.3(13) . . . . ?
N30 C31 C32 C33 -2(3) . . . . ?
N30 C36 C37 C38 178.0(17) . . . . ?
C31 N30 C35 C34 1(3) . . . . ?
C31 N30 C36 C37 -108.8(19) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C32 C33 C34 C35 4(3) . . . . ?
C33 C34 C35 N30 -4(3) . . . . ?
C35 N30 C31 C32 2(3) . . . . ?
C35 N30 C36 C37 72(2) . . . . ?
C36 N30 C31 C32 -177.7(16) . . . . ?
C36 N30 C35 C34 -179.1(17) . . . . ?
C36 C37 C38 C39 175.4(17) . . . . ?
C37 C38 C39 C40 175.5(17) . . . . ?
C38 C39 C40 C41 178.6(18) . . . . ?
C39 C40 C41 C42 -179.9(17) . . . . ?
C40 C41 C42 C43 179.8(18) . . . . ?
C41 C42 C43 C44 -179.7(18) . . . . ?
C42 C43 C44 C45 -179.1(17) . . . . ?
C43 C44 C45 C46 -179.4(17) . . . . ?
C44 C45 C46 C47 -179.5(18) . . . . ?
C45 C46 C47 C48 -179.6(18) . . . . ?
C46 C47 C48 C49 -180.0(18) . . . . ?
C47 C48 C49 C50 -179.6(18) . . . . ?
C48 C49 C50 C51 -178.2(18) . . . . ?
C49 C50 C51 C52 -179.3(19) . . . . ?
C50 C51 C52 C53 -178(2) . . . . ?

_olex2_date_sample_data_collection 2020-09-22
_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 2.810
_oxdiff_exptl_absorpt_empirical_full_min 0.392
####################################################################### 
# 
# 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_pyrbri12
_database_code_depnum_ccdc_archive 'CCDC 2443042'
loop_
_audit_author_name
_audit_author_address
'Santiago Uriel Rubio' 'University Zaragoza'
_audit_update_record             
;
2025-04-11 deposited with the CCDC.	2025-06-10 downloaded from the CCDC.
;
_audit_creation_date             2023-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br C17 H29 I N'
_chemical_formula_sum            'C102 H174 Br6 I6 N6'
_chemical_formula_weight         2725.32
_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'
Br Br -0.6763 1.2805 '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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.6186(6)
_cell_length_b                   51.5551(18)
_cell_length_c                   15.9767(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.182(4)
_cell_angle_gamma                90
_cell_volume                     11886.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.4170
_cell_measurement_theta_min      3.7690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.985
_exptl_absorpt_correction_T_max  0.373
_exptl_absorpt_correction_T_min  0.020
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourles
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -5 0.1973
-9 2 0 0.2251
-1 -1 5 0.1829
9 -1 -3 0.1610
1 -33 -1 0.0509
1 -8 10 0.1797
-1 33 1 0.0295

_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0019 0.9999 -5.0048 -0.0242 0.0785 0.5109
-9.0011 1.9747 -0.0023 -0.3748 0.8640 0.2011
-0.9982 -1.0056 5.0043 -0.0467 0.1182 -0.4671
8.9999 -0.9729 -3.0005 0.3703 -0.8801 0.0931
1.0147 -33.0034 -1.0011 0.9647 0.2458 0.0075
1.0064 -8.0039 10.0093 0.1805 0.0043 -1.0122
-1.0147 33.0034 1.0011 -0.9647 -0.2458 -0.0075

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        65.078
_diffrn_reflns_theta_max         65.078
_diffrn_reflns_theta_min         3.429
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2012
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -87.00   1.00    1.00    --  -37.28 -99.00-150.00   35
  2  ω   -117.00 -73.00   1.00    1.00    --  -37.28-125.00  30.00   44
  3  ω   -122.00 -94.00   1.00    1.00    --  -37.28 -99.00 -30.00   28
  4  ω   -104.00 -79.00   1.00    1.00    --  -37.28 -99.00  90.00   25
  5  ω    -90.00  -9.00   1.00    1.00    --  -37.28 125.00 150.00   81
  6  ω    -87.00 -20.00   1.00    1.00    --  -37.28 125.00 -60.00   67
  7  ω   -128.00   0.00   1.00    1.00    --  -37.28 -77.00  60.00  128
  8  ω    -61.00  -7.00   1.00    1.00    --  -37.28  57.00 -60.00   54
  9  ω    -47.00  52.00   1.00    1.00    --   37.28 -38.00  90.00   99
 10  ω     82.00 115.00   1.00    1.00    --   37.28 125.00  60.00   33
 11  ω     99.00 155.00   1.00    1.00    --  110.55  45.00-180.00   56
 12  ω     25.00  50.00   1.00    1.00    --  110.55-111.00-180.00   25
 13  ω     72.00 112.00   1.00    1.00    --  110.55-111.00-180.00   40
 14  ω     52.00 144.00   1.00    1.00    --  110.55 -61.00  60.00   92
 15  ω     28.00  66.00   1.00    1.00    --  110.55 -45.00   0.00   38
 16  ω     32.00 107.00   1.00    1.00    --  110.55-111.00 -60.00   75
 17  ω     21.00 110.00   1.00    1.00    --  110.55 -94.00  30.00   89
 18  ω     32.00  59.00   1.00    1.00    --  110.55 -94.00  90.00   27
 19  ω     29.00  68.00   1.00    1.00    --  110.55 -30.00  60.00   39
 20  ω     27.00  74.00   1.00    1.00    --  110.55 -45.00-180.00   47
 21  ω     38.00  64.00   1.00    1.00    --  110.55 -30.00   0.00   26
 22  ω     83.00 108.00   1.00    1.00    --  110.55 -94.00  90.00   25
 23  ω     65.00 111.00   1.00    1.00    --  110.55-111.00   0.00   46
 24  ω    120.00 146.00   1.00    1.00    --  110.55  45.00  30.00   26
 25  ω     36.00  77.00   1.00    1.00    --  110.55 -45.00-120.00   41
 26  ω     31.00  63.00   1.00    1.00    --  110.55 -30.00  30.00   32
 27  ω     29.00  56.00   1.00    1.00    --  110.55 -30.00 -60.00   27
 28  ω     49.00  79.00   1.00    1.00    --  110.55 -48.00 -88.00   30
 29  ω     29.00 151.00   1.00    1.00    --  110.55 -15.00-180.00  122
 30  ω     34.00  91.00   1.00    1.00    --  110.55 -94.00-150.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0355164000
_diffrn_orient_matrix_UB_12      -0.0278998000
_diffrn_orient_matrix_UB_13      -0.0078501000
_diffrn_orient_matrix_UB_21      -0.0982955000
_diffrn_orient_matrix_UB_22      -0.0105289000
_diffrn_orient_matrix_UB_23      0.0018960000
_diffrn_orient_matrix_UB_31      -0.0218679000
_diffrn_orient_matrix_UB_32      0.0020510000
_diffrn_orient_matrix_UB_33      -0.0972868000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7599
_reflns_number_total             10159
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.000006(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1051P)²+19.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1879
_refine_special_details          ?
_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:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B),
  C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C46(H46A,H46B), C47(H47A,H47B),
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
  C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C21(H21), C23(H23), C24(H24), C25(H25),
 C41(H41), C43(H43), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C57(H57A,H57B,H57C)
;
_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
Br1 Br 0.65837(6) 0.56020(2) 0.28829(6) 0.0500(3) Uani 1 1 d . . . . .
Br2 Br 0.750000 0.44729(3) 0.500000 0.0481(3) Uani 1 2 d S T P . .
Br3 Br 0.750000 0.54497(3) 1.000000 0.0453(3) Uani 1 2 d S T P . .
Br4 Br 0.81775(6) 0.41832(2) 0.86766(5) 0.0420(2) Uani 1 1 d . . . . .
I1 I 0.56804(4) 0.48108(2) 0.41377(3) 0.04558(18) Uani 1 1 d . . . . .
N1 N 0.3826(4) 0.54154(15) 0.3058(4) 0.0430(16) Uani 1 1 d . . . . .
C1 C 0.4567(6) 0.52709(17) 0.3369(5) 0.0389(18) Uani 1 1 d . . . . .
H1 H 0.515363 0.534493 0.342630 0.047 Uiso 1 1 calc R U . . .
C2 C 0.4483(5) 0.50175(17) 0.3605(4) 0.0386(18) Uani 1 1 d . . . . .
C3 C 0.3606(6) 0.49046(17) 0.3474(5) 0.045(2) Uani 1 1 d . . . . .
H3 H 0.353047 0.473098 0.360608 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2849(6) 0.50552(19) 0.3145(5) 0.050(2) Uani 1 1 d . . . . .
H4 H 0.225883 0.498267 0.305559 0.059 Uiso 1 1 calc R U . . .
C5 C 0.2965(6) 0.53062(18) 0.2954(5) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.244955 0.540671 0.274837 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3960(6) 0.56891(17) 0.2805(6) 0.046(2) Uani 1 1 d . . . . .
H6A H 0.366003 0.571461 0.222381 0.056 Uiso 1 1 calc R U . . .
H6B H 0.461676 0.572232 0.282874 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3570(6) 0.58790(19) 0.3369(6) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.383971 0.584886 0.395632 0.064 Uiso 1 1 calc R U . . .
H7B H 0.290414 0.585686 0.331536 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3798(7) 0.61572(19) 0.3104(6) 0.059(2) Uani 1 1 d . . . . .
H8A H 0.446501 0.617970 0.319800 0.071 Uiso 1 1 calc R U . . .
H8B H 0.357927 0.617805 0.250178 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3369(8) 0.6367(2) 0.3581(7) 0.075(3) Uani 1 1 d . . . . .
H9A H 0.353897 0.633754 0.418571 0.090 Uiso 1 1 calc R U . . .
H9B H 0.269977 0.635689 0.344164 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3692(9) 0.6637(2) 0.3360(9) 0.081(4) Uani 1 1 d . . . . .
H10A H 0.435517 0.664824 0.355028 0.098 Uiso 1 1 calc R U . . .
H10B H 0.358800 0.665423 0.274759 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3229(10) 0.6865(3) 0.3733(9) 0.094(4) Uani 1 1 d . . . . .
H11A H 0.256643 0.685761 0.353521 0.113 Uiso 1 1 calc R U . . .
H11B H 0.332783 0.684906 0.434585 0.113 Uiso 1 1 calc R U . . .
C12 C 0.3593(11) 0.7121(2) 0.3495(10) 0.098(4) Uani 1 1 d . . . . .
H12A H 0.350437 0.713282 0.288138 0.117 Uiso 1 1 calc R U . . .
H12B H 0.425525 0.712609 0.369648 0.117 Uiso 1 1 calc R U . . .
C13 C 0.3150(11) 0.7361(3) 0.3839(10) 0.101(5) Uani 1 1 d . . . . .
H13A H 0.248679 0.735824 0.364607 0.122 Uiso 1 1 calc R U . . .
H13B H 0.325437 0.735556 0.445359 0.122 Uiso 1 1 calc R U . . .
C14 C 0.3546(11) 0.7609(3) 0.3550(11) 0.112(5) Uani 1 1 d . . . . .
H14A H 0.343951 0.761164 0.293532 0.134 Uiso 1 1 calc R U . . .
H14B H 0.421110 0.760737 0.373530 0.134 Uiso 1 1 calc R U . . .
C15 C 0.3160(12) 0.7855(3) 0.3863(11) 0.110(5) Uani 1 1 d . . . . .
H15A H 0.249232 0.785352 0.369632 0.132 Uiso 1 1 calc R U . . .
H15B H 0.328618 0.785506 0.447820 0.132 Uiso 1 1 calc R U . . .
C16 C 0.3521(12) 0.8100(3) 0.3559(12) 0.123(6) Uani 1 1 d . . . . .
H16A H 0.338210 0.810107 0.294492 0.147 Uiso 1 1 calc R U . . .
H16B H 0.419014 0.809883 0.371365 0.147 Uiso 1 1 calc R U . . .
C17 C 0.3159(12) 0.8351(3) 0.3882(12) 0.141(7) Uani 1 1 d . . . . .
H17A H 0.251888 0.837251 0.364062 0.212 Uiso 1 1 calc R U . . .
H17B H 0.351199 0.849410 0.372111 0.212 Uiso 1 1 calc R U . . .
H17C H 0.321683 0.834409 0.448881 0.212 Uiso 1 1 calc R U . . .
I20 I 0.43080(4) 0.52624(2) 0.86343(3) 0.04055(17) Uani 1 1 d . . . . .
N20 N 0.5230(4) 0.44814(13) 0.9234(4) 0.0385(15) Uani 1 1 d . . . . .
C21 C 0.4700(6) 0.46924(17) 0.9017(5) 0.0408(18) Uani 1 1 d . . . . .
H21 H 0.406047 0.468193 0.898518 0.049 Uiso 1 1 calc R U . . .
C22 C 0.5103(5) 0.49232(17) 0.8844(5) 0.0415(18) Uani 1 1 d . . . . .
C23 C 0.6080(6) 0.49411(17) 0.8885(5) 0.0431(19) Uani 1 1 d . . . . .
H23 H 0.636303 0.509570 0.877081 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6587(6) 0.47193(18) 0.9103(5) 0.044(2) Uani 1 1 d . . . . .
H24 H 0.722669 0.472218 0.912368 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6161(6) 0.44935(18) 0.9290(5) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.651751 0.434748 0.945633 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4814(6) 0.42369(16) 0.9472(6) 0.045(2) Uani 1 1 d . . . . .
H26A H 0.414837 0.425907 0.942046 0.055 Uiso 1 1 calc R U . . .
H26B H 0.505225 0.419785 1.005985 0.055 Uiso 1 1 calc R U . . .
C27 C 0.5016(8) 0.40105(17) 0.8923(6) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.567587 0.400316 0.890544 0.066 Uiso 1 1 calc R U . . .
H27B H 0.469641 0.403618 0.834844 0.066 Uiso 1 1 calc R U . . .
C28 C 0.4703(8) 0.37539(18) 0.9269(7) 0.062(3) Uani 1 1 d . . . . .
H28A H 0.494836 0.374189 0.986882 0.074 Uiso 1 1 calc R U . . .
H28B H 0.403169 0.375250 0.920932 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5020(10) 0.35193(19) 0.8815(7) 0.078(4) Uani 1 1 d . . . . .
H29A H 0.477478 0.353329 0.821569 0.094 Uiso 1 1 calc R U . . .
H29B H 0.569018 0.352281 0.887371 0.094 Uiso 1 1 calc R U . . .
C30 C 0.4731(9) 0.3264(2) 0.9131(9) 0.083(4) Uani 1 1 d . . . . .
H30A H 0.492848 0.325722 0.973939 0.100 Uiso 1 1 calc R U . . .
H30B H 0.405969 0.325543 0.902766 0.100 Uiso 1 1 calc R U . . .
C31 C 0.5098(11) 0.3030(2) 0.8747(9) 0.095(4) Uani 1 1 d . . . . .
H31A H 0.576954 0.303604 0.885757 0.114 Uiso 1 1 calc R U . . .
H31B H 0.490751 0.303677 0.813746 0.114 Uiso 1 1 calc R U . . .
C32 C 0.4788(10) 0.2775(2) 0.9066(11) 0.104(5) Uani 1 1 d . . . . .
H32A H 0.494374 0.277358 0.967886 0.125 Uiso 1 1 calc R U . . .
H32B H 0.411829 0.276546 0.892504 0.125 Uiso 1 1 calc R U . . .
C33 C 0.5187(10) 0.2538(2) 0.8731(11) 0.107(5) Uani 1 1 d . . . . .
H33A H 0.585644 0.254523 0.887890 0.128 Uiso 1 1 calc R U . . .
H33B H 0.503707 0.253930 0.811723 0.128 Uiso 1 1 calc R U . . .
C34 C 0.4850(10) 0.2288(2) 0.9057(11) 0.117(6) Uani 1 1 d . . . . .
H34A H 0.418464 0.227736 0.888178 0.141 Uiso 1 1 calc R U . . .
H34B H 0.496846 0.229180 0.967137 0.141 Uiso 1 1 calc R U . . .
C35 C 0.5286(11) 0.2047(2) 0.8761(13) 0.123(6) Uani 1 1 d . . . . .
H35A H 0.594908 0.205045 0.895864 0.147 Uiso 1 1 calc R U . . .
H35B H 0.518863 0.204312 0.814593 0.147 Uiso 1 1 calc R U . . .
C36 C 0.4880(14) 0.1804(3) 0.9087(15) 0.167(10) Uani 1 1 d . . . . .
H36A H 0.493920 0.181624 0.969896 0.201 Uiso 1 1 calc R U . . .
H36B H 0.422429 0.179806 0.886091 0.201 Uiso 1 1 calc R U . . .
C37 C 0.5293(15) 0.1566(3) 0.8880(15) 0.194(12) Uani 1 1 d . . . . .
H37A H 0.519923 0.154442 0.827583 0.291 Uiso 1 1 calc R U . . .
H37B H 0.501250 0.142378 0.913334 0.291 Uiso 1 1 calc R U . . .
H37C H 0.594554 0.156960 0.909315 0.291 Uiso 1 1 calc R U . . .
I40 I 0.60540(4) 0.57829(2) 0.47964(3) 0.05010(19) Uani 1 1 d . . . . .
N40 N 0.5807(5) 0.58674(16) 0.7432(5) 0.0525(19) Uani 1 1 d . . . . .
C41 C 0.6126(6) 0.58411(17) 0.6685(5) 0.0449(19) Uani 1 1 d . . . . .
H41 H 0.675714 0.581753 0.668602 0.054 Uiso 1 1 calc R U . . .
C42 C 0.5535(6) 0.58487(19) 0.5927(5) 0.045(2) Uani 1 1 d . . . . .
C43 C 0.4602(6) 0.5890(2) 0.5936(6) 0.059(3) Uani 1 1 d . . . . .
H43 H 0.418631 0.589916 0.543214 0.070 Uiso 1 1 calc R U . . .
C44 C 0.4299(7) 0.5916(2) 0.6707(6) 0.059(3) Uani 1 1 d . . . . .
H44 H 0.367258 0.594123 0.672424 0.070 Uiso 1 1 calc R U . . .
C45 C 0.4908(6) 0.59045(19) 0.7438(6) 0.052(2) Uani 1 1 d . . . . .
H45 H 0.469520 0.592305 0.795280 0.062 Uiso 1 1 calc R U . . .
C46 C 0.6449(7) 0.5842(2) 0.8242(6) 0.065(3) Uani 1 1 d . . . . .
H46A H 0.610694 0.578696 0.868281 0.078 Uiso 1 1 calc R U . . .
H46B H 0.691121 0.571150 0.818483 0.078 Uiso 1 1 calc R U . . .
C47 C 0.6899(12) 0.6085(3) 0.8478(9) 0.116(6) Uani 1 1 d . . . . .
H47A H 0.721049 0.606135 0.905631 0.139 Uiso 1 1 calc R U . . .
H47B H 0.738584 0.610000 0.813302 0.139 Uiso 1 1 calc R U . . .
C48 C 0.6487(11) 0.6333(3) 0.8461(9) 0.106(5) Uani 1 1 d . . . . .
H48A H 0.599560 0.631565 0.879974 0.128 Uiso 1 1 calc R U . . .
H48B H 0.617957 0.635537 0.788090 0.128 Uiso 1 1 calc R U . . .
C49 C 0.6903(11) 0.6578(3) 0.8695(9) 0.102(5) Uani 1 1 d . . . . .
H49A H 0.713662 0.656494 0.929687 0.122 Uiso 1 1 calc R U . . .
H49B H 0.744477 0.658681 0.841516 0.122 Uiso 1 1 calc R U . . .
C50 C 0.6487(12) 0.6822(3) 0.8581(13) 0.133(7) Uani 1 1 d . . . . .
H50A H 0.598956 0.681969 0.891630 0.160 Uiso 1 1 calc R U . . .
H50B H 0.619177 0.682686 0.799309 0.160 Uiso 1 1 calc R U . . .
C51 C 0.6925(13) 0.7065(3) 0.8740(12) 0.128(6) Uani 1 1 d . . . . .
H51A H 0.744571 0.706000 0.843236 0.153 Uiso 1 1 calc R U . . .
H51B H 0.719171 0.706058 0.933600 0.153 Uiso 1 1 calc R U . . .
C52 C 0.6547(12) 0.7325(4) 0.8600(14) 0.136(7) Uani 1 1 d . . . . .
H52A H 0.628238 0.732843 0.800291 0.163 Uiso 1 1 calc R U . . .
H52B H 0.602259 0.732828 0.890326 0.163 Uiso 1 1 calc R U . . .
C53 C 0.6950(12) 0.7567(3) 0.8750(12) 0.128(7) Uani 1 1 d . . . . .
H53A H 0.747477 0.756433 0.844732 0.153 Uiso 1 1 calc R U . . .
H53B H 0.721332 0.756440 0.934717 0.153 Uiso 1 1 calc R U . . .
C54 C 0.6582(13) 0.7819(4) 0.8613(14) 0.141(7) Uani 1 1 d . . . . .
H54A H 0.627151 0.781729 0.802872 0.169 Uiso 1 1 calc R U . . .
H54B H 0.609239 0.782729 0.895606 0.169 Uiso 1 1 calc R U . . .
C55 C 0.7006(15) 0.8059(4) 0.8713(12) 0.141(7) Uani 1 1 d . . . . .
H55A H 0.749617 0.804889 0.837091 0.169 Uiso 1 1 calc R U . . .
H55B H 0.731570 0.805909 0.929696 0.169 Uiso 1 1 calc R U . . .
C56 C 0.6649(13) 0.8319(4) 0.8577(14) 0.149(8) Uani 1 1 d . . . . .
H56A H 0.636380 0.832168 0.798527 0.179 Uiso 1 1 calc R U . . .
H56B H 0.613984 0.832701 0.889831 0.179 Uiso 1 1 calc R U . . .
C57 C 0.7076(17) 0.8558(4) 0.8708(12) 0.169(10) Uani 1 1 d . . . . .
H57A H 0.763906 0.855705 0.846944 0.253 Uiso 1 1 calc R U . . .
H57B H 0.721745 0.859148 0.930534 0.253 Uiso 1 1 calc R U . . .
H57C H 0.667013 0.869009 0.843985 0.253 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 C2 2.110(8) . ?
N1 C1 1.343(10) . ?
N1 C5 1.365(10) . ?
N1 C6 1.489(11) . ?
C1 H1 0.9300 . ?
C1 C2 1.370(12) . ?
C2 C3 1.393(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.346(13) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.504(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.547(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.529(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.525(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.498(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.538(16) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(19) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.508(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.478(19) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.52(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
I20 C22 2.097(9) . ?
N20 C21 1.349(10) . ?
N20 C25 1.351(10) . ?
N20 C26 1.475(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(12) . ?
C22 C23 1.421(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(12) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.517(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.532(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.521(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.495(14) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.491(17) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.504(16) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.488(18) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.503(15) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.509(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.513(18) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.43(2) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
I40 C42 2.096(9) . ?
N40 C41 1.356(11) . ?
N40 C45 1.330(11) . ?
N40 C46 1.477(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(12) . ?
C42 C43 1.382(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.351(13) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.436(17) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.411(18) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.426(19) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.396(19) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.41(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.46(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.38(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.41(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.38(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.44(2) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.38(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

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
C1 N1 C5 119.3(8) . . ?
C1 N1 C6 119.5(7) . . ?
C5 N1 C6 121.1(7) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.9(8) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 I1 119.2(6) . . ?
C1 C2 C3 118.6(8) . . ?
C3 C2 I1 122.3(6) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(8) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 H5 119.5 . . ?
C4 C5 N1 121.1(8) . . ?
C4 C5 H5 119.5 . . ?
N1 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
N1 C6 C7 112.0(7) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
C6 C7 C8 108.7(8) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.5(9) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C8 C9 C10 111.4(10) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 116.0(11) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.5(12) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C11 C12 C13 115.6(13) . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.7(13) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C13 C14 C15 115.5(14) . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C14 C15 H15A 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 C14 115.9(15) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C15 C16 H16A 108.1 . . ?
C15 C16 H16B 108.1 . . ?
C15 C16 C17 116.9(16) . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
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 . . ?
C21 N20 C25 120.7(7) . . ?
C21 N20 C26 120.8(7) . . ?
C25 N20 C26 118.4(7) . . ?
N20 C21 H21 119.9 . . ?
N20 C21 C22 120.2(8) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 I20 120.6(6) . . ?
C21 C22 C23 120.4(8) . . ?
C23 C22 I20 118.7(6) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 C22 117.0(8) . . ?
C24 C23 H23 121.5 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(8) . . ?
C25 C24 H24 119.6 . . ?
N20 C25 C24 120.8(8) . . ?
N20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
N20 C26 H26A 109.1 . . ?
N20 C26 H26B 109.1 . . ?
N20 C26 C27 112.5(7) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.0(8) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 112.5(9) . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.6(11) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 C29 115.8(12) . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
C30 C31 C32 114.8(13) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
C31 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 C31 116.0(13) . . ?
C33 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C32 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C32 C33 C34 114.3(14) . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
C33 C34 C35 114.9(14) . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C34 C35 C36 111.5(15) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C35 C36 H36A 108.4 . . ?
C35 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 C35 115(2) . . ?
C37 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 N40 C46 120.2(8) . . ?
C45 N40 C41 120.0(8) . . ?
C45 N40 C46 119.8(8) . . ?
N40 C41 H41 119.4 . . ?
N40 C41 C42 121.2(8) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 I40 119.5(6) . . ?
C41 C42 C43 118.7(8) . . ?
C43 C42 I40 121.8(7) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.8(9) . . ?
C44 C43 H43 120.6 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.3(9) . . ?
C45 C44 H44 119.8 . . ?
N40 C45 C44 121.1(9) . . ?
N40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
N40 C46 H46A 109.5 . . ?
N40 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 N40 110.8(10) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C46 C47 H47A 105.5 . . ?
C46 C47 H47B 105.5 . . ?
H47A C47 H47B 106.0 . . ?
C48 C47 C46 127.4(15) . . ?
C48 C47 H47A 105.5 . . ?
C48 C47 H47B 105.5 . . ?
C47 C48 H48A 105.0 . . ?
C47 C48 H48B 105.0 . . ?
C47 C48 C49 129.3(15) . . ?
H48A C48 H48B 105.8 . . ?
C49 C48 H48A 105.0 . . ?
C49 C48 H48B 105.0 . . ?
C48 C49 H49A 105.5 . . ?
C48 C49 H49B 105.5 . . ?
H49A C49 H49B 106.1 . . ?
C50 C49 C48 127.2(15) . . ?
C50 C49 H49A 105.5 . . ?
C50 C49 H49B 105.5 . . ?
C49 C50 H50A 105.6 . . ?
C49 C50 H50B 105.6 . . ?
C49 C50 C51 126.9(17) . . ?
H50A C50 H50B 106.1 . . ?
C51 C50 H50A 105.6 . . ?
C51 C50 H50B 105.6 . . ?
C50 C51 H51A 104.8 . . ?
C50 C51 H51B 104.8 . . ?
C50 C51 C52 129.9(17) . . ?
H51A C51 H51B 105.8 . . ?
C52 C51 H51A 104.8 . . ?
C52 C51 H51B 104.8 . . ?
C51 C52 H52A 104.4 . . ?
C51 C52 H52B 104.4 . . ?
H52A C52 H52B 105.6 . . ?
C53 C52 C51 131.5(17) . . ?
C53 C52 H52A 104.4 . . ?
C53 C52 H52B 104.4 . . ?
C52 C53 H53A 104.4 . . ?
C52 C53 H53B 104.4 . . ?
C52 C53 C54 131.4(19) . . ?
H53A C53 H53B 105.6 . . ?
C54 C53 H53A 104.4 . . ?
C54 C53 H53B 104.4 . . ?
C53 C54 H54A 104.6 . . ?
C53 C54 H54B 104.6 . . ?
H54A C54 H54B 105.7 . . ?
C55 C54 C53 131(2) . . ?
C55 C54 H54A 104.6 . . ?
C55 C54 H54B 104.6 . . ?
C54 C55 H55A 104.2 . . ?
C54 C55 H55B 104.2 . . ?
C54 C55 C56 132(2) . . ?
H55A C55 H55B 105.5 . . ?
C56 C55 H55A 104.2 . . ?
C56 C55 H55B 104.2 . . ?
C55 C56 H56A 104.4 . . ?
C55 C56 H56B 104.4 . . ?
H56A C56 H56B 105.6 . . ?
C57 C56 C55 131(2) . . ?
C57 C56 H56A 104.4 . . ?
C57 C56 H56B 104.4 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
I1 C2 C3 C4 178.1(6) . . . . ?
N1 C1 C2 I1 -177.3(5) . . . . ?
N1 C1 C2 C3 3.4(12) . . . . ?
N1 C6 C7 C8 176.1(7) . . . . ?
C1 N1 C5 C4 -1.1(12) . . . . ?
C1 N1 C6 C7 -113.0(8) . . . . ?
C1 C2 C3 C4 -2.7(12) . . . . ?
C2 C3 C4 C5 0.2(13) . . . . ?
C3 C4 C5 N1 1.8(13) . . . . ?
C5 N1 C1 C2 -1.5(11) . . . . ?
C5 N1 C6 C7 69.1(10) . . . . ?
C6 N1 C1 C2 -179.4(7) . . . . ?
C6 N1 C5 C4 176.8(8) . . . . ?
C6 C7 C8 C9 175.2(9) . . . . ?
C7 C8 C9 C10 174.4(9) . . . . ?
C8 C9 C10 C11 173.9(11) . . . . ?
C9 C10 C11 C12 179.2(12) . . . . ?
C10 C11 C12 C13 179.3(13) . . . . ?
C11 C12 C13 C14 -178.7(14) . . . . ?
C12 C13 C14 C15 -179.4(14) . . . . ?
C13 C14 C15 C16 -178.0(15) . . . . ?
C14 C15 C16 C17 -178.6(15) . . . . ?
I20 C22 C23 C24 174.0(6) . . . . ?
N20 C21 C22 I20 -173.4(5) . . . . ?
N20 C21 C22 C23 0.4(12) . . . . ?
N20 C26 C27 C28 171.4(8) . . . . ?
C21 N20 C25 C24 -1.9(12) . . . . ?
C21 N20 C26 C27 123.1(8) . . . . ?
C21 C22 C23 C24 0.1(12) . . . . ?
C22 C23 C24 C25 -1.5(12) . . . . ?
C23 C24 C25 N20 2.4(12) . . . . ?
C25 N20 C21 C22 0.4(11) . . . . ?
C25 N20 C26 C27 -60.9(10) . . . . ?
C26 N20 C21 C22 176.4(7) . . . . ?
C26 N20 C25 C24 -177.9(7) . . . . ?
C26 C27 C28 C29 -171.6(9) . . . . ?
C27 C28 C29 C30 180.0(10) . . . . ?
C28 C29 C30 C31 -175.1(11) . . . . ?
C29 C30 C31 C32 -179.2(12) . . . . ?
C30 C31 C32 C33 -176.6(14) . . . . ?
C31 C32 C33 C34 -179.3(14) . . . . ?
C32 C33 C34 C35 -176.9(15) . . . . ?
C33 C34 C35 C36 -177.6(16) . . . . ?
C34 C35 C36 C37 -176.3(17) . . . . ?
I40 C42 C43 C44 176.1(8) . . . . ?
N40 C41 C42 I40 -176.1(7) . . . . ?
N40 C41 C42 C43 1.4(15) . . . . ?
N40 C46 C47 C48 45(2) . . . . ?
C41 N40 C45 C44 0.2(15) . . . . ?
C41 N40 C46 C47 85.2(13) . . . . ?
C41 C42 C43 C44 -1.3(15) . . . . ?
C42 C43 C44 C45 0.8(16) . . . . ?
C43 C44 C45 N40 -0.2(17) . . . . ?
C45 N40 C41 C42 -0.8(14) . . . . ?
C45 N40 C46 C47 -97.7(13) . . . . ?
C46 N40 C41 C42 176.2(9) . . . . ?
C46 N40 C45 C44 -176.8(10) . . . . ?
C46 C47 C48 C49 179.5(15) . . . . ?
C47 C48 C49 C50 172.5(19) . . . . ?
C48 C49 C50 C51 -174(2) . . . . ?
C49 C50 C51 C52 177(2) . . . . ?
C50 C51 C52 C53 180(3) . . . . ?
C51 C52 C53 C54 180(2) . . . . ?
C52 C53 C54 C55 -175(3) . . . . ?
C53 C54 C55 C56 180(2) . . . . ?
C54 C55 C56 C57 177(3) . . . . ?

_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 3.727
_oxdiff_exptl_absorpt_empirical_full_min 0.440
