# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_SULFADIMIDNEMALIC
_database_code_depnum_ccdc_archive 'CCDC 2166869'
loop_
_audit_author_name
_audit_author_address
'Muhammad Nawaz Tahir'
;University of Sargodha, Pakistan
Pakistan
;
_audit_update_record             
;
2022-08-13 deposited with the CCDC.	2022-10-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_absolute_configuration .
_chemical_name_systematic        
;
4-Bromo-2-(4,5-diphenyl-1-phenyl-1H-imidazol-2-yl)phenol
;
_chemical_formula_moiety         'C27 H19 Br N2 O'
_chemical_formula_sum            'C27 H19 Br N2 O'
_chemical_formula_iupac          'C27 H19 Br N2 O'
_chemical_formula_weight         467.34

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.8119(6)
_cell_length_b                   17.9369(11)
_cell_length_c                   19.3259(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.909(3)
_cell_angle_gamma                90
_cell_volume                     4430.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2807
_cell_measurement_theta_min      2.271
_cell_measurement_theta_max      27.161
_cell_measurement_temperature    296(2)
_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min  0.5118
_exptl_absorpt_correction_T_max  0.7456
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.683
_exptl_special_details           
;
;


_diffrn_ambient_temperature      296(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.79
_diffrn_reflns_number            13733
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.271
_diffrn_reflns_theta_max         27.161
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) 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.
;
_reflns_number_total             4817
_reflns_number_gt                2807
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.001
_refine_ls_number_reflns         4817
_refine_ls_number_parameters     336
_refine_ls_number_restraints     192
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+1.4649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2  (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_publication_material  
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;

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 0.65478(2) 0.10921(2) 0.55204(2) 0.07839(15) Uani 1 1 d . . . . .
O1 O 0.30129(15) 0.07370(14) 0.33410(9) 0.0816(6) Uani 1 1 d . . . . .
H1A H 0.244957 0.087089 0.347609 0.122 Uiso 1 1 calc R U . . .
N1 N 0.20579(15) 0.12854(11) 0.53174(9) 0.0482(5) Uani 1 1 d . . . . .
N2 N 0.16896(15) 0.11094(12) 0.41973(10) 0.0529(5) Uani 1 1 d . . . . .
C1 C -0.0371(2) 0.09521(18) 0.34596(14) 0.0717(8) Uani 1 1 d . . . . .
H1 H 0.015746 0.064582 0.331490 0.086 Uiso 1 1 calc R U . . .
C2 C -0.1307(2) 0.10254(19) 0.30475(14) 0.0809(10) Uani 1 1 d . . . . .
H2 H -0.140208 0.076117 0.263394 0.097 Uiso 1 1 calc R U . . .
C3 C -0.2078(2) 0.14828(19) 0.32504(15) 0.0733(8) Uani 1 1 d . . . . .
H3 H -0.269049 0.154307 0.296943 0.088 Uiso 1 1 calc R U . . .
C4 C -0.1948(2) 0.18513(19) 0.38655(16) 0.0816(9) Uani 1 1 d . . . . .
H4 H -0.248164 0.215229 0.401107 0.098 Uiso 1 1 calc R U . . .
C5 C -0.1021(2) 0.17800(17) 0.42773(15) 0.0735(9) Uani 1 1 d . . . . .
H5 H -0.093751 0.204073 0.469330 0.088 Uiso 1 1 calc R U . . .
C6 C -0.02298(18) 0.13316(15) 0.40794(12) 0.0520(6) Uani 1 1 d . . . . .
C7 C 0.07701(18) 0.12603(14) 0.45001(12) 0.0502(6) Uani 1 1 d . . . . .
C8 C 0.09765(17) 0.13638(14) 0.51994(12) 0.0491(6) Uani 1 1 d . . . . .
C9 C 0.02814(18) 0.14900(16) 0.57645(12) 0.0510(6) Uani 1 1 d . . . . .
C10 C -0.0392(2) 0.09354(17) 0.59466(15) 0.0674(8) Uani 1 1 d . . . . .
H10 H -0.040175 0.048252 0.571205 0.081 Uiso 1 1 calc R U . . .
C11 C -0.1053(2) 0.1044(2) 0.64734(17) 0.0785(9) Uani 1 1 d . . . . .
H11 H -0.149669 0.066319 0.659615 0.094 Uiso 1 1 calc R U . . .
C12 C -0.1054(2) 0.1711(2) 0.68135(16) 0.0794(9) Uani 1 1 d . . . . .
H12 H -0.149159 0.178151 0.717232 0.095 Uiso 1 1 calc R U . . .
C13 C -0.0416(2) 0.2271(2) 0.66288(15) 0.0759(8) Uani 1 1 d . . . . .
H13 H -0.043399 0.272917 0.685294 0.091 Uiso 1 1 calc R U . . .
C14 C 0.0263(2) 0.21636(17) 0.61065(13) 0.0639(7) Uani 1 1 d . . . . .
H14 H 0.070619 0.254689 0.598779 0.077 Uiso 1 1 calc R U . . .
C15A C 0.2684(16) 0.1349(11) 0.5951(10) 0.045(3) Uani 0.54(4) 1 d D U P A 1
C16A C 0.264(2) 0.0781(13) 0.6434(9) 0.058(4) Uani 0.54(4) 1 d D U P A 1
H16A H 0.227787 0.034336 0.631632 0.069 Uiso 0.54(4) 1 calc R U P A 1
C17A C 0.3132(18) 0.0863(14) 0.7098(9) 0.066(4) Uani 0.54(4) 1 d D U P A 1
H17A H 0.316605 0.047025 0.741307 0.079 Uiso 0.54(4) 1 calc R U P A 1
C18A C 0.3567(18) 0.1548(14) 0.7270(12) 0.075(4) Uani 0.54(4) 1 d D U P A 1
H18A H 0.387659 0.161977 0.771417 0.090 Uiso 0.54(4) 1 calc R U P A 1
C19A C 0.356(2) 0.2129(15) 0.6803(12) 0.082(4) Uani 0.54(4) 1 d D U P A 1
H19A H 0.388754 0.257555 0.692572 0.098 Uiso 0.54(4) 1 calc R U P A 1
C20A C 0.305(2) 0.2047(13) 0.6150(12) 0.070(4) Uani 0.54(4) 1 d D U P A 1
H20A H 0.296131 0.245212 0.585217 0.084 Uiso 0.54(4) 1 calc R U P A 1
C15B C 0.2488(15) 0.1311(12) 0.6063(11) 0.033(3) Uani 0.46(4) 1 d D U P A 2
C16B C 0.257(2) 0.0635(15) 0.6410(10) 0.059(4) Uani 0.46(4) 1 d D U P A 2
H16B H 0.227496 0.020162 0.621760 0.071 Uiso 0.46(4) 1 calc R U P A 2
C17B C 0.311(2) 0.0637(16) 0.7061(12) 0.081(5) Uani 0.46(4) 1 d D U P A 2
H17B H 0.314136 0.020120 0.732263 0.097 Uiso 0.46(4) 1 calc R U P A 2
C18B C 0.359(2) 0.1272(16) 0.7324(12) 0.074(5) Uani 0.46(4) 1 d D U P A 2
H18B H 0.395371 0.125737 0.775723 0.088 Uiso 0.46(4) 1 calc R U P A 2
C19B C 0.354(2) 0.1928(16) 0.6954(12) 0.067(5) Uani 0.46(4) 1 d D U P A 2
H19B H 0.384755 0.235858 0.714220 0.080 Uiso 0.46(4) 1 calc R U P A 2
C20B C 0.303(2) 0.1942(13) 0.6295(13) 0.059(4) Uani 0.46(4) 1 d D U P A 2
H20B H 0.304365 0.236572 0.601838 0.071 Uiso 0.46(4) 1 calc R U P A 2
C21 C 0.24580(17) 0.11252(13) 0.46950(11) 0.0467(6) Uani 1 1 d . . . . .
C22 C 0.35519(18) 0.10080(13) 0.45458(12) 0.0479(6) Uani 1 1 d . . . . .
C23 C 0.3766(2) 0.08152(16) 0.38594(13) 0.0595(7) Uani 1 1 d . . . . .
C24 C 0.4788(2) 0.06908(18) 0.37016(15) 0.0728(8) Uani 1 1 d . . . . .
H24 H 0.492163 0.055008 0.325300 0.087 Uiso 1 1 calc R U . . .
C25 C 0.5603(2) 0.07685(17) 0.41845(15) 0.0684(8) Uani 1 1 d . . . . .
H25 H 0.628565 0.068747 0.406631 0.082 Uiso 1 1 calc R U . . .
C26 C 0.54055(19) 0.09687(14) 0.48506(14) 0.0554(7) Uani 1 1 d . . . . .
C27 C 0.44039(18) 0.10785(14) 0.50306(13) 0.0506(6) Uani 1 1 d . . . . .
H27 H 0.428777 0.120291 0.548610 0.061 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
Br1 C26 1.899(2) . ?
O1 C23 1.350(3) . ?
O1 H1A 0.8200 . ?
N1 C21 1.370(3) . ?
N1 C8 1.396(3) . ?
N1 C15A 1.42(2) . ?
N1 C15B 1.51(2) . ?
N2 C21 1.329(3) . ?
N2 C7 1.377(3) . ?
C1 C6 1.379(4) . ?
C1 C2 1.399(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.362(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.369(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.475(3) . ?
C7 C8 1.372(3) . ?
C8 C9 1.473(3) . ?
C9 C14 1.378(4) . ?
C9 C10 1.378(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.364(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15A C20A 1.383(8) . ?
C15A C16A 1.385(9) . ?
C16A C17A 1.400(8) . ?
C16A H16A 0.9300 . ?
C17A C18A 1.380(9) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.378(9) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.386(8) . ?
C19A H19A 0.9300 . ?
C20A H20A 0.9300 . ?
C15B C20B 1.384(9) . ?
C15B C16B 1.386(9) . ?
C16B C17B 1.394(9) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.377(9) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.377(9) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.393(9) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21 C22 1.465(3) . ?
C22 C27 1.395(3) . ?
C22 C23 1.416(3) . ?
C23 C24 1.383(4) . ?
C24 C25 1.359(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.366(3) . ?
C27 H27 0.9300 . ?

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
C23 O1 H1A 109.5 . . ?
C21 N1 C8 107.72(18) . . ?
C21 N1 C15A 123.4(8) . . ?
C8 N1 C15A 128.9(8) . . ?
C21 N1 C15B 135.3(8) . . ?
C8 N1 C15B 116.6(8) . . ?
C21 N2 C7 107.53(19) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 121.9(2) . . ?
C1 C6 C7 119.6(2) . . ?
C8 C7 N2 109.40(19) . . ?
C8 C7 C6 129.3(2) . . ?
N2 C7 C6 121.2(2) . . ?
C7 C8 N1 105.7(2) . . ?
C7 C8 C9 131.7(2) . . ?
N1 C8 C9 122.54(19) . . ?
C14 C9 C10 118.6(3) . . ?
C14 C9 C8 121.4(2) . . ?
C10 C9 C8 119.9(3) . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.1(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C20A C15A C16A 120.6(18) . . ?
C20A C15A N1 118.2(15) . . ?
C16A C15A N1 118.3(15) . . ?
C15A C16A C17A 120.1(17) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C18A C17A C16A 117.7(16) . . ?
C18A C17A H17A 121.2 . . ?
C16A C17A H17A 121.2 . . ?
C19A C18A C17A 122.0(19) . . ?
C19A C18A H18A 119.0 . . ?
C17A C18A H18A 119.0 . . ?
C18A C19A C20A 120(2) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C15A C20A C19A 118.6(19) . . ?
C15A C20A H20A 120.7 . . ?
C19A C20A H20A 120.7 . . ?
C20B C15B C16B 122.6(19) . . ?
C20B C15B N1 118.5(14) . . ?
C16B C15B N1 116.5(16) . . ?
C15B C16B C17B 117(2) . . ?
C15B C16B H16B 121.6 . . ?
C17B C16B H16B 121.6 . . ?
C18B C17B C16B 121(2) . . ?
C18B C17B H17B 119.4 . . ?
C16B C17B H17B 119.4 . . ?
C19B C18B C17B 121(2) . . ?
C19B C18B H18B 119.6 . . ?
C17B C18B H18B 119.6 . . ?
C18B C19B C20B 120(2) . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B H19B 120.2 . . ?
C15B C20B C19B 118.4(19) . . ?
C15B C20B H20B 120.8 . . ?
C19B C20B H20B 120.8 . . ?
N2 C21 N1 109.69(19) . . ?
N2 C21 C22 121.7(2) . . ?
N1 C21 C22 128.5(2) . . ?
C27 C22 C23 117.3(2) . . ?
C27 C22 C21 124.8(2) . . ?
C23 C22 C21 117.9(2) . . ?
O1 C23 C24 117.3(2) . . ?
O1 C23 C22 123.1(2) . . ?
C24 C23 C22 119.5(2) . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.1(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 120.8(2) . . ?
C27 C26 Br1 120.2(2) . . ?
C25 C26 Br1 119.0(2) . . ?
C26 C27 C22 121.4(2) . . ?
C26 C27 H27 119.3 . . ?
C22 C27 H27 119.3 . . ?

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
C6 C1 C2 C3 1.1(5) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C4 C5 C6 C1 0.2(4) . . . . ?
C4 C5 C6 C7 178.6(3) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C2 C1 C6 C7 -178.7(3) . . . . ?
C21 N2 C7 C8 -0.6(3) . . . . ?
C21 N2 C7 C6 176.1(2) . . . . ?
C5 C6 C7 C8 25.6(4) . . . . ?
C1 C6 C7 C8 -156.0(3) . . . . ?
C5 C6 C7 N2 -150.4(3) . . . . ?
C1 C6 C7 N2 28.0(4) . . . . ?
N2 C7 C8 N1 1.1(3) . . . . ?
C6 C7 C8 N1 -175.3(2) . . . . ?
N2 C7 C8 C9 -175.6(3) . . . . ?
C6 C7 C8 C9 8.1(5) . . . . ?
C21 N1 C8 C7 -1.1(3) . . . . ?
C15A N1 C8 C7 179.1(11) . . . . ?
C15B N1 C8 C7 -175.1(9) . . . . ?
C21 N1 C8 C9 175.9(2) . . . . ?
C15A N1 C8 C9 -3.8(11) . . . . ?
C15B N1 C8 C9 1.9(10) . . . . ?
C7 C8 C9 C14 -111.7(3) . . . . ?
N1 C8 C9 C14 72.1(3) . . . . ?
C7 C8 C9 C10 66.3(4) . . . . ?
N1 C8 C9 C10 -109.9(3) . . . . ?
C14 C9 C10 C11 -1.7(4) . . . . ?
C8 C9 C10 C11 -179.7(2) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C8 C9 C14 C13 178.7(2) . . . . ?
C12 C13 C14 C9 1.1(4) . . . . ?
C21 N1 C15A C20A 92.6(18) . . . . ?
C8 N1 C15A C20A -87.7(18) . . . . ?
C21 N1 C15A C16A -106.7(19) . . . . ?
C8 N1 C15A C16A 73(2) . . . . ?
C20A C15A C16A C17A -11(3) . . . . ?
N1 C15A C16A C17A -171.7(19) . . . . ?
C15A C16A C17A C18A 6(3) . . . . ?
C16A C17A C18A C19A -2(3) . . . . ?
C17A C18A C19A C20A 3(4) . . . . ?
C16A C15A C20A C19A 12(4) . . . . ?
N1 C15A C20A C19A 173(2) . . . . ?
C18A C19A C20A C15A -8(4) . . . . ?
C21 N1 C15B C20B 82(2) . . . . ?
C8 N1 C15B C20B -106.6(17) . . . . ?
C21 N1 C15B C16B -81(2) . . . . ?
C8 N1 C15B C16B 90.5(19) . . . . ?
C20B C15B C16B C17B 8(3) . . . . ?
N1 C15B C16B C17B 171(2) . . . . ?
C15B C16B C17B C18B -4(4) . . . . ?
C16B C17B C18B C19B 1(4) . . . . ?
C17B C18B C19B C20B -2(4) . . . . ?
C16B C15B C20B C19B -10(4) . . . . ?
N1 C15B C20B C19B -172(2) . . . . ?
C18B C19B C20B C15B 6(4) . . . . ?
C7 N2 C21 N1 -0.1(3) . . . . ?
C7 N2 C21 C22 -178.2(2) . . . . ?
C8 N1 C21 N2 0.8(3) . . . . ?
C15A N1 C21 N2 -179.4(10) . . . . ?
C15B N1 C21 N2 173.1(12) . . . . ?
C8 N1 C21 C22 178.7(2) . . . . ?
C15A N1 C21 C22 -1.6(10) . . . . ?
C15B N1 C21 C22 -9.0(12) . . . . ?
N2 C21 C22 C27 174.4(2) . . . . ?
N1 C21 C22 C27 -3.3(4) . . . . ?
N2 C21 C22 C23 -5.1(4) . . . . ?
N1 C21 C22 C23 177.3(2) . . . . ?
C27 C22 C23 O1 -179.3(3) . . . . ?
C21 C22 C23 O1 0.2(4) . . . . ?
C27 C22 C23 C24 1.4(4) . . . . ?
C21 C22 C23 C24 -179.2(3) . . . . ?
O1 C23 C24 C25 178.8(3) . . . . ?
C22 C23 C24 C25 -1.9(5) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C24 C25 C26 Br1 -179.0(2) . . . . ?
C25 C26 C27 C22 -1.4(4) . . . . ?
Br1 C26 C27 C22 178.55(18) . . . . ?
C23 C22 C27 C26 0.2(4) . . . . ?
C21 C22 C27 C26 -179.2(2) . . . . ?

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
_geom_hbond_publ_flag
O1 H1A N2 0.82 1.81 2.538(3) 148.0 . yes
C20A^a H20A^a N2 0.93 2.62 3.40(2) 141.1 7_556 yes

_refine_diff_density_max         0.214
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.039



