# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_AC230
_database_code_depnum_ccdc_archive 'CCDC 2279932'
loop_
_audit_author_name
_audit_author_address
'Leslaw Sieron'
;Lodz University of Technology
Poland
;
_audit_update_record             
;
2023-07-06 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;

#===============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
(3S,4aS,9bS,10R,10aR)-9-bromo-2-formyl-3,5,10-triphenyl-4a,9b,10,10a-tetrahydroindeno[2,1-a]indene-4,4(3H)-dicarbonitrile chloroform solvate
;
_chemical_formula_moiety         'C37 H25 Br N2 O, C H Cl3'
_chemical_formula_structural     ?
_chemical_formula_sum            'C38 H26 Br Cl3 N2 O'
_chemical_formula_iupac          ?
_chemical_formula_weight         712.86

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'
Cl Cl 0.3639 0.7018 ' 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'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_Int_Tables_number      19

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z

_cell_length_a                   10.9432(1)
_cell_length_b                   15.0034(1)
_cell_length_c                   19.5901(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3216.41(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    109813
_cell_measurement_theta_min      3.0240
_cell_measurement_theta_max      78.6260
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    4.303
_exptl_absorpt_correction_T_min  0.236
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
#===============================================================================

# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'Pilatus 300K'
_diffrn_detector_area_resol_mean 5.8140

# number of measured reflections (redundant set)
_diffrn_reflns_number            117789
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0062
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         67.73
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000

# number of unique reflections
_reflns_number_total             5828
# number of observed reflections (> n sig(I))
_reflns_number_gt                5826
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'

#===============================================================================

# REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0202P)²+1.5373P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Flack x determined using 2538 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0070(18)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5828
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.037

#===============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br Uani 0.48943(2) 0.37776(2) 0.72025(2) 1.000 0.0240(1) d . . .
Cl1 Cl Uani 0.75543(8) 0.79275(6) 0.13523(4) 1.000 0.0492(2) d . . .
Cl2 Cl Uani 0.59712(7) 0.64131(4) 0.10975(3) 1.000 0.0395(2) d . . .
Cl3 Cl Uani 0.49719(8) 0.80317(4) 0.16601(3) 1.000 0.0442(2) d . . .
O1 O Uani 0.69546(17) 0.57279(12) 0.25458(8) 1.000 0.0253(5) d . . .
N1 N Uani 0.92237(18) 0.77416(13) 0.49424(11) 1.000 0.0234(6) d . . .
N2 N Uani 0.9550(2) 0.49072(14) 0.48489(11) 1.000 0.0270(6) d . . .
C1 C Uani 0.6448(2) 0.53728(16) 0.30207(12) 1.000 0.0216(7) d . . .
C2 C Uani 0.6675(2) 0.55812(15) 0.37445(12) 1.000 0.0179(6) d . . .
C3 C Uani 0.76431(19) 0.62823(15) 0.38886(10) 1.000 0.0173(6) d . . .
C4 C Uani 0.80528(19) 0.62607(15) 0.46714(11) 1.000 0.0167(6) d . . .
C5 C Uani 0.69035(19) 0.61388(15) 0.51238(10) 1.000 0.0155(6) d . . .
C6 C Uani 0.6317(2) 0.52354(14) 0.49552(11) 1.000 0.0162(6) d . . .
C7 C Uani 0.6027(2) 0.51413(15) 0.42168(11) 1.000 0.0186(6) d . . .
C8 C Uani 0.69172(19) 0.61085(15) 0.59016(11) 1.000 0.0161(6) d . . .
C9 C Uani 0.6278(2) 0.52589(14) 0.61361(11) 1.000 0.0157(6) d . . .
C10 C Uani 0.5365(2) 0.51119(14) 0.55303(11) 1.000 0.0160(6) d . . .
C11 C Uani 0.6956(2) 0.67225(15) 0.64050(11) 1.000 0.0170(6) d . . .
C12 C Uani 0.64046(18) 0.63218(15) 0.70247(11) 1.000 0.0165(6) d . . .
C13 C Uani 0.5935(2) 0.54730(15) 0.68582(11) 1.000 0.0170(6) d . . .
C14 C Uani 0.5398(2) 0.49657(15) 0.73654(11) 1.000 0.0184(6) d . . .
C15 C Uani 0.5245(2) 0.53056(15) 0.80205(11) 1.000 0.0212(6) d . . .
C16 C Uani 0.5693(2) 0.61473(16) 0.81749(11) 1.000 0.0229(7) d . . .
C17 C Uani 0.6293(2) 0.66585(15) 0.76847(12) 1.000 0.0212(7) d . . .
C18 C Uani 0.7333(2) 0.76721(15) 0.63863(12) 1.000 0.0187(6) d . . .
C19 C Uani 0.6890(2) 0.82591(16) 0.58985(13) 1.000 0.0226(7) d . . .
C20 C Uani 0.7207(2) 0.91578(17) 0.59151(16) 1.000 0.0303(8) d . . .
C21 C Uani 0.7959(2) 0.94786(17) 0.64325(17) 1.000 0.0349(9) d . . .
C22 C Uani 0.8410(2) 0.88985(18) 0.69190(15) 1.000 0.0333(8) d . . .
C23 C Uani 0.8110(2) 0.80022(17) 0.68994(13) 1.000 0.0250(7) d . . .
C24 C Uani 0.4660(2) 0.42531(15) 0.55020(11) 1.000 0.0178(6) d . . .
C25 C Uani 0.3392(2) 0.42702(17) 0.55818(12) 1.000 0.0243(7) d . . .
C26 C Uani 0.2718(2) 0.34879(19) 0.55770(14) 1.000 0.0335(8) d . . .
C27 C Uani 0.3301(3) 0.26754(18) 0.54817(14) 1.000 0.0327(8) d . . .
C28 C Uani 0.4555(3) 0.26517(16) 0.53861(12) 1.000 0.0275(7) d . . .
C29 C Uani 0.5229(2) 0.34319(15) 0.53992(11) 1.000 0.0215(7) d . . .
C30 C Uani 0.7227(2) 0.72140(15) 0.36694(11) 1.000 0.0183(6) d . . .
C31 C Uani 0.6028(2) 0.74984(15) 0.37636(11) 1.000 0.0204(6) d . . .
C32 C Uani 0.5684(2) 0.83589(16) 0.35861(13) 1.000 0.0265(7) d . . .
C33 C Uani 0.6533(3) 0.89386(16) 0.33062(13) 1.000 0.0306(8) d . . .
C34 C Uani 0.7722(2) 0.86535(18) 0.31944(13) 1.000 0.0294(8) d . . .
C35 C Uani 0.8072(2) 0.77975(17) 0.33774(12) 1.000 0.0240(7) d . . .
C36 C Uani 0.8717(2) 0.70915(16) 0.48322(11) 1.000 0.0182(7) d . . .
C37 C Uani 0.8914(2) 0.55054(16) 0.47759(11) 1.000 0.0195(6) d . . .
C38 C Uani 0.6269(3) 0.73295(17) 0.16353(14) 1.000 0.0342(8) d . . .
H1 H Uiso 0.58598 0.49260 0.29204 1.000 0.0260 c RU . .
H3 H Uiso 0.83768 0.61274 0.36084 1.000 0.0210 c RU . .
H5 H Uiso 0.63061 0.66108 0.49875 1.000 0.0190 c RU . .
H6 H Uiso 0.69661 0.47821 0.50483 1.000 0.0190 c RU . .
H7 H Uiso 0.53747 0.47648 0.40785 1.000 0.0220 c RU . .
H9 H Uiso 0.68853 0.47607 0.61387 1.000 0.0190 c RU . .
H10 H Uiso 0.47765 0.56214 0.55168 1.000 0.0190 c RU . .
H15 H Uiso 0.48380 0.49642 0.83595 1.000 0.0250 c RU . .
H16 H Uiso 0.55882 0.63789 0.86224 1.000 0.0270 c RU . .
H17 H Uiso 0.66192 0.72262 0.77983 1.000 0.0250 c RU . .
H19 H Uiso 0.63632 0.80458 0.55492 1.000 0.0270 c RU . .
H20 H Uiso 0.69114 0.95515 0.55732 1.000 0.0360 c RU . .
H21 H Uiso 0.81613 1.00939 0.64513 1.000 0.0420 c RU . .
H22 H Uiso 0.89296 0.91162 0.72697 1.000 0.0400 c RU . .
H23 H Uiso 0.84301 0.76083 0.72342 1.000 0.0300 c RU . .
H25 H Uiso 0.29858 0.48248 0.56400 1.000 0.0290 c RU . .
H26 H Uiso 0.18573 0.35075 0.56389 1.000 0.0400 c RU . .
H27 H Uiso 0.28425 0.21380 0.54821 1.000 0.0390 c RU . .
H28 H Uiso 0.49541 0.20978 0.53113 1.000 0.0330 c RU . .
H29 H Uiso 0.60891 0.34082 0.53375 1.000 0.0260 c RU . .
H31 H Uiso 0.54413 0.71010 0.39506 1.000 0.0240 c RU . .
H32 H Uiso 0.48660 0.85501 0.36566 1.000 0.0320 c RU . .
H33 H Uiso 0.63017 0.95301 0.31912 1.000 0.0370 c RU . .
H34 H Uiso 0.82986 0.90457 0.29917 1.000 0.0350 c RU . .
H35 H Uiso 0.88893 0.76078 0.33037 1.000 0.0290 c RU . .
H38 H Uiso 0.64333 0.71035 0.21067 1.000 0.0410 c RU . .


#===============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 C14 1.893(2)
Cl1 C38 1.758(3)
Cl2 C38 1.763(3)
Cl3 C38 1.768(3)
O1 C1 1.207(3)
N1 C36 1.143(3)
N2 C37 1.145(3)
C1 C2 1.473(3)
C2 C3 1.519(3)
C2 C7 1.340(3)
C3 C4 1.598(3)
C3 C30 1.532(3)
C4 C37 1.488(3)
C4 C36 1.477(3)
C4 C5 1.549(3)
C5 C6 1.536(3)
C5 C8 1.525(3)
C6 C10 1.546(3)
C6 C7 1.488(3)
C8 C9 1.525(3)
C8 C11 1.350(3)
C9 C10 1.567(3)
C9 C13 1.498(3)
C10 C24 1.503(3)
C11 C18 1.484(3)
C11 C12 1.483(3)
C12 C13 1.412(3)
C12 C17 1.394(3)
C13 C14 1.383(3)
C14 C15 1.391(3)
C15 C16 1.388(3)
C16 C17 1.393(3)
C18 C23 1.407(3)
C18 C19 1.387(3)
C19 C20 1.393(3)
C20 C21 1.392(4)
C21 C22 1.382(4)
C22 C23 1.385(4)
C24 C29 1.395(3)
C24 C25 1.397(3)
C25 C26 1.386(4)
C26 C27 1.389(4)
C27 C28 1.386(5)
C28 C29 1.384(3)
C30 C35 1.396(3)
C30 C31 1.392(3)
C31 C32 1.389(3)
C32 C33 1.386(4)
C33 C34 1.387(4)
C34 C35 1.387(4)
C1 H1 0.9500
C3 H3 1.0000
C5 H5 1.0000
C6 H6 1.0000
C7 H7 0.9500
C9 H9 1.0000
C10 H10 1.0000
C15 H15 0.9500
C16 H16 0.9500
C17 H17 0.9500
C19 H19 0.9500
C20 H20 0.9500
C21 H21 0.9500
C22 H22 0.9500
C23 H23 0.9500
C25 H25 0.9500
C26 H26 0.9500
C27 H27 0.9500
C28 H28 0.9500
C29 H29 0.9500
C31 H31 0.9500
C32 H32 0.9500
C33 H33 0.9500
C34 H34 0.9500
C35 H35 0.9500
C38 H38 1.0000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 C2 124.8(2)
C1 C2 C3 116.32(19)
C1 C2 C7 118.1(2)
C3 C2 C7 125.6(2)
C2 C3 C4 111.09(17)
C2 C3 C30 111.87(17)
C4 C3 C30 111.78(17)
C3 C4 C5 108.88(16)
C3 C4 C36 109.00(18)
C3 C4 C37 108.98(18)
C5 C4 C36 112.15(18)
C5 C4 C37 110.21(18)
C36 C4 C37 107.56(18)
C4 C5 C6 108.69(17)
C4 C5 C8 124.56(18)
C6 C5 C8 101.11(17)
C5 C6 C7 112.46(18)
C5 C6 C10 103.34(17)
C7 C6 C10 123.62(19)
C2 C7 C6 120.8(2)
C5 C8 C9 108.76(18)
C5 C8 C11 135.2(2)
C9 C8 C11 111.39(19)
C8 C9 C10 100.49(17)
C8 C9 C13 102.72(17)
C10 C9 C13 125.84(19)
C6 C10 C9 96.05(16)
C6 C10 C24 114.96(18)
C9 C10 C24 118.42(18)
C8 C11 C12 107.97(19)
C8 C11 C18 130.2(2)
C12 C11 C18 121.51(19)
C11 C12 C13 108.95(19)
C11 C12 C17 130.4(2)
C13 C12 C17 120.6(2)
C9 C13 C12 108.69(18)
C9 C13 C14 131.8(2)
C12 C13 C14 119.0(2)
Br1 C14 C13 121.40(16)
Br1 C14 C15 117.76(16)
C13 C14 C15 120.8(2)
C14 C15 C16 119.5(2)
C15 C16 C17 121.1(2)
C12 C17 C16 118.8(2)
C11 C18 C19 122.0(2)
C11 C18 C23 119.2(2)
C19 C18 C23 118.7(2)
C18 C19 C20 120.8(2)
C19 C20 C21 120.0(3)
C20 C21 C22 119.7(2)
C21 C22 C23 120.5(2)
C18 C23 C22 120.3(2)
C10 C24 C25 119.4(2)
C10 C24 C29 122.2(2)
C25 C24 C29 118.4(2)
C24 C25 C26 120.8(2)
C25 C26 C27 120.0(2)
C26 C27 C28 119.7(2)
C27 C28 C29 120.3(2)
C24 C29 C28 120.8(2)
C3 C30 C31 121.52(19)
C3 C30 C35 119.36(19)
C31 C30 C35 119.1(2)
C30 C31 C32 120.5(2)
C31 C32 C33 120.1(2)
C32 C33 C34 119.9(2)
C33 C34 C35 120.2(2)
C30 C35 C34 120.2(2)
N1 C36 C4 178.5(2)
N2 C37 C4 177.9(2)
O1 C1 H1 118.00
C2 C1 H1 118.00
C2 C3 H3 107.00
C4 C3 H3 107.00
C30 C3 H3 107.00
C4 C5 H5 107.00
C6 C5 H5 107.00
C8 C5 H5 107.00
C5 C6 H6 105.00
C7 C6 H6 105.00
C10 C6 H6 105.00
C2 C7 H7 120.00
C6 C7 H7 120.00
C8 C9 H9 109.00
C10 C9 H9 109.00
C13 C9 H9 109.00
C6 C10 H10 109.00
C9 C10 H10 109.00
C24 C10 H10 109.00
C14 C15 H15 120.00
C16 C15 H15 120.00
C15 C16 H16 119.00
C17 C16 H16 119.00
C12 C17 H17 121.00
C16 C17 H17 121.00
C18 C19 H19 120.00
C20 C19 H19 120.00
C19 C20 H20 120.00
C21 C20 H20 120.00
C20 C21 H21 120.00
C22 C21 H21 120.00
C21 C22 H22 120.00
C23 C22 H22 120.00
C18 C23 H23 120.00
C22 C23 H23 120.00
C24 C25 H25 120.00
C26 C25 H25 120.00
C25 C26 H26 120.00
C27 C26 H26 120.00
C26 C27 H27 120.00
C28 C27 H27 120.00
C27 C28 H28 120.00
C29 C28 H28 120.00
C24 C29 H29 120.00
C28 C29 H29 120.00
C30 C31 H31 120.00
C32 C31 H31 120.00
C31 C32 H32 120.00
C33 C32 H32 120.00
C32 C33 H33 120.00
C34 C33 H33 120.00
C33 C34 H34 120.00
C35 C34 H34 120.00
C30 C35 H35 120.00
C34 C35 H35 120.00
Cl1 C38 Cl2 110.95(16)
Cl1 C38 Cl3 110.29(14)
Cl2 C38 Cl3 109.44(17)
Cl1 C38 H38 109.00
Cl2 C38 H38 109.00
Cl3 C38 H38 109.00
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
O1 C1 C2 C3 -1.4(3)
O1 C1 C2 C7 178.9(2)
C1 C2 C3 C4 -164.83(18)
C1 C2 C3 C30 69.5(2)
C7 C2 C3 C4 14.8(3)
C7 C2 C3 C30 -110.9(2)
C1 C2 C7 C6 172.3(2)
C3 C2 C7 C6 -7.3(3)
C2 C3 C4 C5 -41.8(2)
C2 C3 C4 C36 -164.46(18)
C2 C3 C4 C37 78.4(2)
C30 C3 C4 C5 83.9(2)
C30 C3 C4 C36 -38.7(2)
C30 C3 C4 C37 -155.85(18)
C2 C3 C30 C31 39.0(3)
C2 C3 C30 C35 -142.0(2)
C4 C3 C30 C31 -86.3(2)
C4 C3 C30 C35 92.7(2)
C3 C4 C5 C6 62.8(2)
C3 C4 C5 C8 -178.5(2)
C36 C4 C5 C6 -176.46(18)
C36 C4 C5 C8 -57.8(3)
C37 C4 C5 C6 -56.7(2)
C37 C4 C5 C8 62.0(3)
C4 C5 C6 C7 -55.6(2)
C4 C5 C6 C10 168.84(16)
C8 C5 C6 C7 171.79(18)
C8 C5 C6 C10 36.3(2)
C4 C5 C8 C9 -126.2(2)
C4 C5 C8 C11 81.0(3)
C6 C5 C8 C9 -4.1(2)
C6 C5 C8 C11 -156.9(2)
C5 C6 C7 C2 27.7(3)
C10 C6 C7 C2 152.7(2)
C5 C6 C10 C9 -53.32(18)
C5 C6 C10 C24 -178.58(18)
C7 C6 C10 C9 177.69(19)
C7 C6 C10 C24 52.4(3)
C5 C8 C9 C10 -28.6(2)
C5 C8 C9 C13 -159.29(17)
C11 C8 C9 C10 131.19(19)
C11 C8 C9 C13 0.5(2)
C5 C8 C11 C12 155.0(2)
C5 C8 C11 C18 -18.7(4)
C9 C8 C11 C12 2.7(2)
C9 C8 C11 C18 -171.0(2)
C8 C9 C10 C6 48.48(18)
C8 C9 C10 C24 171.15(18)
C13 C9 C10 C6 162.7(2)
C13 C9 C10 C24 -74.7(3)
C8 C9 C13 C12 -3.7(2)
C8 C9 C13 C14 -175.7(2)
C10 C9 C13 C12 -116.8(2)
C10 C9 C13 C14 71.2(3)
C6 C10 C24 C25 -133.3(2)
C6 C10 C24 C29 46.8(3)
C9 C10 C24 C25 114.1(2)
C9 C10 C24 C29 -65.8(3)
C8 C11 C12 C13 -5.2(2)
C8 C11 C12 C17 175.7(2)
C18 C11 C12 C13 169.2(2)
C18 C11 C12 C17 -9.9(4)
C8 C11 C18 C19 49.2(4)
C8 C11 C18 C23 -134.4(3)
C12 C11 C18 C19 -123.8(2)
C12 C11 C18 C23 52.6(3)
C11 C12 C13 C9 5.5(2)
C11 C12 C13 C14 178.6(2)
C17 C12 C13 C9 -175.34(19)
C17 C12 C13 C14 -2.2(3)
C11 C12 C17 C16 178.1(2)
C13 C12 C17 C16 -1.0(3)
C9 C13 C14 Br1 -2.4(3)
C9 C13 C14 C15 175.6(2)
C12 C13 C14 Br1 -173.68(16)
C12 C13 C14 C15 4.3(3)
Br1 C14 C15 C16 174.78(17)
C13 C14 C15 C16 -3.3(3)
C14 C15 C16 C17 0.1(3)
C15 C16 C17 C12 2.0(3)
C11 C18 C19 C20 176.5(2)
C23 C18 C19 C20 0.0(3)
C11 C18 C23 C22 -175.7(2)
C19 C18 C23 C22 0.8(3)
C18 C19 C20 C21 -1.2(4)
C19 C20 C21 C22 1.5(4)
C20 C21 C22 C23 -0.6(4)
C21 C22 C23 C18 -0.5(4)
C10 C24 C25 C26 -178.2(2)
C29 C24 C25 C26 1.7(3)
C10 C24 C29 C28 179.0(2)
C25 C24 C29 C28 -0.9(3)
C24 C25 C26 C27 -1.0(4)
C25 C26 C27 C28 -0.5(4)
C26 C27 C28 C29 1.3(4)
C27 C28 C29 C24 -0.6(4)
C3 C30 C31 C32 177.4(2)
C35 C30 C31 C32 -1.7(3)
C3 C30 C35 C34 -178.1(2)
C31 C30 C35 C34 1.0(3)
C30 C31 C32 C33 0.7(4)
C31 C32 C33 C34 1.0(4)
C32 C33 C34 C35 -1.6(4)
C33 C34 C35 C30 0.6(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C5 H5 N1 1.0000 2.4800 3.382(3) 150 3_466
C17 H17 Br1 0.9500 2.8600 3.442(2) 121 4_656
C31 H31 N1 0.9500 2.5600 3.233(3) 128 3_466
C38 H38 O1 1.0000 2.3100 3.085(3) 134 .

#===END
