# 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_Pod_Bez_CHO
_database_code_depnum_ccdc_archive 'CCDC 2110367'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kumar Dey '
;Goa University
India
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        '1,3,5-tris(4-formyl phenoxymethyl)mesitylene'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 O7'
_chemical_formula_weight         580.65

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2648(11)
_cell_length_b                   15.324(2)
_cell_length_c                   24.254(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.500(2)
_cell_angle_gamma                90
_cell_volume                     3070.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4456
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      23.73

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.379
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37865
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5404
_reflns_number_gt                4537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+4.9838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5404
_refine_ls_number_parameters     425
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1566
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.1673(3) 0.64332(18) 0.09270(8) 0.0606(7) Uani 1 1 d . . . . .
O2 O 0.19852(19) 0.55111(12) 0.34962(7) 0.0271(4) Uani 1 1 d . . . . .
O3A O 0.6585(3) 0.8299(2) 0.78906(11) 0.0519(8) Uani 0.8 1 d . . P A 1
O4 O 0.32400(19) 0.56155(11) 0.61991(6) 0.0251(4) Uani 1 1 d . . . . .
O5 O 0.4293(4) -0.16820(14) 0.41508(11) 0.0707(8) Uani 1 1 d . . . . .
O6 O 0.32299(19) 0.23544(10) 0.46622(7) 0.0237(4) Uani 1 1 d . . . . .
O7A O 0.0310(4) 0.2262(3) 0.61758(13) 0.0761(11) Uani 0.8 1 d . . P B 1
C1 C 0.0689(4) 0.6360(2) 0.12838(11) 0.0404(7) Uani 1 1 d . . . . .
H1 H -0.041401 0.644642 0.117817 0.049 Uiso 1 1 calc R U . . .
C2 C 0.1037(3) 0.61497(18) 0.18635(11) 0.0326(6) Uani 1 1 d . . . . .
C3 C 0.2588(4) 0.5956(2) 0.20620(12) 0.0453(8) Uani 1 1 d . . . . .
H3 H 0.346834 0.597678 0.181828 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2869(3) 0.5734(2) 0.26057(11) 0.0423(8) Uani 1 1 d . . . . .
H4 H 0.392992 0.558539 0.273385 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1580(3) 0.57294(16) 0.29685(10) 0.0254(5) Uani 1 1 d . . . . .
C6 C 0.0025(3) 0.59179(17) 0.27776(10) 0.0270(6) Uani 1 1 d . . . . .
H6 H -0.085532 0.590954 0.302173 0.032 Uiso 1 1 calc R U . . .
C7 C -0.0226(3) 0.61186(17) 0.22257(10) 0.0304(6) Uani 1 1 d . . . . .
H7 H -0.129390 0.623811 0.209215 0.036 Uiso 1 1 calc R U . . .
C8 C 0.0702(3) 0.54676(16) 0.38912(9) 0.0217(5) Uani 1 1 d . . . . .
H8A H -0.021026 0.511066 0.374451 0.026 Uiso 1 1 calc R U . . .
H8B H 0.029591 0.605949 0.397498 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1443(3) 0.50529(15) 0.44003(9) 0.0189(5) Uani 1 1 d . . . . .
C10 C 0.2207(3) 0.55589(14) 0.48116(9) 0.0178(5) Uani 1 1 d . . . . .
C11 C 0.2213(3) 0.65457(15) 0.47734(10) 0.0245(5) Uani 1 1 d . . . . .
H11A H 0.195356 0.679496 0.513250 0.037 Uiso 1 1 calc R U . . .
H11B H 0.140335 0.673461 0.449612 0.037 Uiso 1 1 calc R U . . .
H11C H 0.328682 0.674589 0.466677 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2998(3) 0.51378(15) 0.52589(9) 0.0179(5) Uani 1 1 d . . . . .
C13 C 0.3986(3) 0.56621(16) 0.56674(9) 0.0214(5) Uani 1 1 d . . . . .
H13A H 0.510197 0.542785 0.569499 0.026 Uiso 1 1 calc R U . . .
H13B H 0.404334 0.627715 0.554457 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3930(3) 0.60983(17) 0.66102(10) 0.0264(5) Uani 1 1 d . . . . .
C15 C 0.5185(3) 0.66862(19) 0.65354(10) 0.0320(6) Uani 1 1 d . . . . .
H15 H 0.565884 0.674408 0.618461 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5737(4) 0.7184(2) 0.69736(11) 0.0469(8) Uani 1 1 d . . . . .
H16 H 0.658787 0.758944 0.691967 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5084(4) 0.7109(3) 0.74892(12) 0.0515(9) Uani 1 1 d . . . . .
C18 C 0.3902(4) 0.6474(3) 0.75672(12) 0.0560(10) Uani 1 1 d . . . . .
H18 H 0.349525 0.638280 0.792544 0.067 Uiso 1 1 calc R U . . .
C19 C 0.3313(4) 0.5978(2) 0.71323(11) 0.0440(8) Uani 1 1 d . . . . .
H19 H 0.249182 0.555622 0.718913 0.053 Uiso 1 1 calc R U . . .
C20A C 0.5572(4) 0.7740(3) 0.79326(14) 0.0402(9) Uani 0.8 1 d . . P A 1
H20A H 0.504117 0.769646 0.827432 0.048 Uiso 0.8 1 calc R U P A 1
C21 C 0.2940(3) 0.42273(15) 0.53128(9) 0.0188(5) Uani 1 1 d . . . . .
C22 C 0.3770(3) 0.37835(16) 0.57991(10) 0.0253(5) Uani 1 1 d . . . . .
H22A H 0.300951 0.373057 0.610069 0.038 Uiso 1 1 calc R U . . .
H22B H 0.470658 0.413073 0.592283 0.038 Uiso 1 1 calc R U . . .
H22C H 0.413145 0.320124 0.568945 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2109(3) 0.37328(14) 0.49071(9) 0.0191(5) Uani 1 1 d . . . . .
C24 C 0.1957(3) 0.27611(15) 0.49713(10) 0.0228(5) Uani 1 1 d . . . . .
H24A H 0.206532 0.259870 0.536559 0.027 Uiso 1 1 calc R U . . .
H24B H 0.088510 0.256319 0.482931 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3201(3) 0.14670(15) 0.46282(10) 0.0229(5) Uani 1 1 d . . . . .
C26 C 0.2148(3) 0.09359(16) 0.49136(10) 0.0266(5) Uani 1 1 d . . . . .
H26 H 0.137923 0.118447 0.515205 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2232(3) 0.00425(17) 0.48465(11) 0.0324(6) Uani 1 1 d . . . . .
H27 H 0.152422 -0.032301 0.504489 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3332(4) -0.03301(17) 0.44949(12) 0.0385(7) Uani 1 1 d . . . . .
C29 C 0.4382(4) 0.02108(18) 0.42143(13) 0.0446(8) Uani 1 1 d . . . . .
H29 H 0.514420 -0.003873 0.397395 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4331(4) 0.11009(17) 0.42796(12) 0.0353(7) Uani 1 1 d . . . . .
H30 H 0.506125 0.146404 0.408870 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3398(5) -0.12840(19) 0.44459(15) 0.0539(9) Uani 1 1 d . . . . .
H31 H 0.268061 -0.161441 0.466334 0.065 Uiso 1 1 calc R U . . .
C32 C 0.1426(3) 0.41394(15) 0.44391(9) 0.0194(5) Uani 1 1 d . . . . .
C33 C 0.0700(3) 0.35992(16) 0.39725(10) 0.0267(5) Uani 1 1 d . . . . .
H33A H 0.109594 0.299787 0.400259 0.040 Uiso 1 1 calc R U . . .
H33B H 0.101528 0.384692 0.361869 0.040 Uiso 1 1 calc R U . . .
H33C H -0.048268 0.360296 0.399420 0.040 Uiso 1 1 calc R U . . .
C34A C 0.2144(7) 0.1103(3) 0.6427(2) 0.0779(16) Uani 0.8 1 d . . P B 1
H34A H 0.174353 0.056770 0.624932 0.117 Uiso 0.8 1 calc R U P B 1
H34B H 0.267479 0.095632 0.678150 0.117 Uiso 0.8 1 calc R U P B 1
H34C H 0.292321 0.138839 0.618901 0.117 Uiso 0.8 1 calc R U P B 1
C35 C 0.0763(7) 0.1703(4) 0.6522(2) 0.0912(15) Uani 1 1 d . . . . .
C36A C 0.0237(8) 0.1691(4) 0.7097(2) 0.093(2) Uani 0.8 1 d . . P B 1
H36A H 0.110835 0.191571 0.733962 0.139 Uiso 0.8 1 calc R U P B 1
H36B H -0.002284 0.109161 0.720392 0.139 Uiso 0.8 1 calc R U P B 1
H36C H -0.072552 0.205908 0.713113 0.139 Uiso 0.8 1 calc R U P B 1
O3B O 0.7144(12) 0.7741(7) 0.8014(4) 0.031(2) Uiso 0.2 1 d . . P A 2
C20B C 0.6016(17) 0.7207(10) 0.8016(6) 0.032(3) Uiso 0.2 1 d . . P A 2
H20B H 0.576420 0.688083 0.833613 0.038 Uiso 0.2 1 calc R U P A 2
C36B C -0.012531 0.091361 0.664190 0.065(5) Uani 0.2 1 d . U P B 2
H36D H -0.123874 0.106410 0.673379 0.097 Uiso 0.2 1 calc R U P B 2
H36E H 0.039850 0.061174 0.695486 0.097 Uiso 0.2 1 calc R U P B 2
H36F H -0.013713 0.053100 0.631806 0.097 Uiso 0.2 1 calc R U P B 2
O7B O -0.0597(14) 0.1989(8) 0.6504(6) 0.058(3) Uani 0.2 1 d . . P B 2
C34B C 0.235880 0.183221 0.628771 0.114(9) Uani 0.2 1 d . U P B 2
H34D H 0.236334 0.158936 0.591397 0.171 Uiso 0.2 1 calc R U P B 2
H34E H 0.318063 0.153634 0.651852 0.171 Uiso 0.2 1 calc R U P B 2
H34F H 0.260101 0.245772 0.627358 0.171 Uiso 0.2 1 calc R U P 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
O1 C1 1.208(4) . ?
O2 C5 1.356(3) . ?
O2 C8 1.449(3) . ?
O3A C20A 1.204(5) . ?
O4 C14 1.355(3) . ?
O4 C13 1.446(3) . ?
O5 C31 1.208(4) . ?
O6 C25 1.363(3) . ?
O6 C24 1.448(3) . ?
O7A C35 1.251(6) . ?
C1 C2 1.463(4) . ?
C1 H1 0.9500 . ?
C2 C7 1.383(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.505(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.401(3) . ?
C9 C32 1.403(3) . ?
C10 C12 1.409(3) . ?
C10 C11 1.515(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C21 1.402(3) . ?
C12 C13 1.501(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.390(4) . ?
C14 C15 1.390(4) . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(5) . ?
C17 C20B 1.483(15) . ?
C17 C20A 1.494(5) . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20A H20A 0.9500 . ?
C21 C23 1.407(3) . ?
C21 C22 1.511(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C32 1.400(3) . ?
C23 C24 1.503(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.390(3) . ?
C25 C30 1.394(3) . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 C31 1.468(4) . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.514(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34A C35 1.488(7) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35 O7B 1.207(11) . ?
C35 C36B 1.448(5) . ?
C35 C34B 1.463(5) . ?
C35 C36A 1.472(7) . ?
C36A H36A 0.9800 . ?
C36A H36B 0.9800 . ?
C36A H36C 0.9800 . ?
O3B C20B 1.241(17) . ?
C20B H20B 0.9500 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 O2 C8 117.94(18) . . ?
C14 O4 C13 116.63(18) . . ?
C25 O6 C24 116.69(18) . . ?
O1 C1 C2 126.1(3) . . ?
O1 C1 H1 116.9 . . ?
C2 C1 H1 116.9 . . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 C1 119.0(3) . . ?
C3 C2 C1 122.4(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
O2 C5 C6 124.8(2) . . ?
O2 C5 C4 114.9(2) . . ?
C6 C5 C4 120.3(2) . . ?
C7 C6 C5 118.9(2) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C7 C6 121.7(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
O2 C8 C9 105.82(18) . . ?
O2 C8 H8A 110.6 . . ?
C9 C8 H8A 110.6 . . ?
O2 C8 H8B 110.6 . . ?
C9 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C10 C9 C32 120.6(2) . . ?
C10 C9 C8 121.1(2) . . ?
C32 C9 C8 118.2(2) . . ?
C9 C10 C12 119.1(2) . . ?
C9 C10 C11 120.7(2) . . ?
C12 C10 C11 120.1(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C21 C12 C10 120.7(2) . . ?
C21 C12 C13 119.4(2) . . ?
C10 C12 C13 119.8(2) . . ?
O4 C13 C12 108.97(18) . . ?
O4 C13 H13A 109.9 . . ?
C12 C13 H13A 109.9 . . ?
O4 C13 H13B 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O4 C14 C19 116.1(2) . . ?
O4 C14 C15 124.0(2) . . ?
C19 C14 C15 119.9(2) . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 118.2(3) . . ?
C16 C17 C20B 124.5(6) . . ?
C18 C17 C20B 107.7(6) . . ?
C16 C17 C20A 119.6(3) . . ?
C18 C17 C20A 122.0(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C14 C19 H19 120.2 . . ?
O3A C20A C17 125.1(3) . . ?
O3A C20A H20A 117.5 . . ?
C17 C20A H20A 117.5 . . ?
C12 C21 C23 119.2(2) . . ?
C12 C21 C22 120.3(2) . . ?
C23 C21 C22 120.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 C23 C21 120.4(2) . . ?
C32 C23 C24 119.5(2) . . ?
C21 C23 C24 120.1(2) . . ?
O6 C24 C23 108.02(18) . . ?
O6 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O6 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O6 C25 C26 124.4(2) . . ?
O6 C25 C30 115.3(2) . . ?
C26 C25 C30 120.3(2) . . ?
C27 C26 C25 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.1(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 118.9(2) . . ?
C27 C28 C31 119.1(3) . . ?
C29 C28 C31 121.9(3) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C25 119.5(2) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
O5 C31 C28 125.1(3) . . ?
O5 C31 H31 117.4 . . ?
C28 C31 H31 117.4 . . ?
C23 C32 C9 119.6(2) . . ?
C23 C32 C33 120.4(2) . . ?
C9 C32 C33 120.0(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34A H34A 109.5 . . ?
C35 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C35 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O7B C35 C36B 80.4(7) . . ?
O7B C35 C34B 141.7(8) . . ?
C36B C35 C34B 131.2(4) . . ?
O7A C35 C36A 123.6(5) . . ?
O7A C35 C34A 122.5(5) . . ?
C36A C35 C34A 112.7(5) . . ?
C35 C36A H36A 109.5 . . ?
C35 C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
O3B C20B C17 115.9(12) . . ?
O3B C20B H20B 122.1 . . ?
C17 C20B H20B 122.1 . . ?
C35 C36B H36D 109.5 . . ?
C35 C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35 C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35 C34B H34D 109.5 . . ?
C35 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C35 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 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
O1 C1 C2 C7 177.8(3) . . . . ?
O1 C1 C2 C3 -4.0(5) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C8 O2 C5 C6 0.2(4) . . . . ?
C8 O2 C5 C4 -178.2(2) . . . . ?
C3 C4 C5 O2 -179.3(3) . . . . ?
C3 C4 C5 C6 2.2(5) . . . . ?
O2 C5 C6 C7 -179.0(2) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C3 C2 C7 C6 1.3(4) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C5 C6 C7 C2 -1.1(4) . . . . ?
C5 O2 C8 C9 169.5(2) . . . . ?
O2 C8 C9 C10 88.7(2) . . . . ?
O2 C8 C9 C32 -88.0(2) . . . . ?
C32 C9 C10 C12 1.7(3) . . . . ?
C8 C9 C10 C12 -174.85(19) . . . . ?
C32 C9 C10 C11 -179.4(2) . . . . ?
C8 C9 C10 C11 4.0(3) . . . . ?
C9 C10 C12 C21 -4.1(3) . . . . ?
C11 C10 C12 C21 177.1(2) . . . . ?
C9 C10 C12 C13 172.80(19) . . . . ?
C11 C10 C12 C13 -6.0(3) . . . . ?
C14 O4 C13 C12 -176.2(2) . . . . ?
C21 C12 C13 O4 -68.0(3) . . . . ?
C10 C12 C13 O4 115.0(2) . . . . ?
C13 O4 C14 C19 -173.4(2) . . . . ?
C13 O4 C14 C15 6.5(4) . . . . ?
O4 C14 C15 C16 176.1(3) . . . . ?
C19 C14 C15 C16 -4.1(4) . . . . ?
C14 C15 C16 C17 0.6(5) . . . . ?
C15 C16 C17 C18 3.7(6) . . . . ?
C15 C16 C17 C20B 145.6(8) . . . . ?
C15 C16 C17 C20A -172.2(3) . . . . ?
C16 C17 C18 C19 -4.6(6) . . . . ?
C20B C17 C18 C19 -152.5(7) . . . . ?
C20A C17 C18 C19 171.1(4) . . . . ?
C17 C18 C19 C14 1.3(6) . . . . ?
O4 C14 C19 C18 -177.1(3) . . . . ?
C15 C14 C19 C18 3.1(5) . . . . ?
C16 C17 C20A O3A -4.5(7) . . . . ?
C18 C17 C20A O3A 179.8(4) . . . . ?
C10 C12 C21 C23 1.4(3) . . . . ?
C13 C12 C21 C23 -175.48(19) . . . . ?
C10 C12 C21 C22 -179.0(2) . . . . ?
C13 C12 C21 C22 4.2(3) . . . . ?
C12 C21 C23 C32 3.6(3) . . . . ?
C22 C21 C23 C32 -176.0(2) . . . . ?
C12 C21 C23 C24 -176.8(2) . . . . ?
C22 C21 C23 C24 3.5(3) . . . . ?
C25 O6 C24 C23 -174.1(2) . . . . ?
C32 C23 C24 O6 83.2(2) . . . . ?
C21 C23 C24 O6 -96.3(2) . . . . ?
C24 O6 C25 C26 -6.9(3) . . . . ?
C24 O6 C25 C30 173.3(2) . . . . ?
O6 C25 C26 C27 -180.0(2) . . . . ?
C30 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C27 C28 C29 1.1(5) . . . . ?
C26 C27 C28 C31 178.8(3) . . . . ?
C27 C28 C29 C30 -0.4(5) . . . . ?
C31 C28 C29 C30 -177.9(3) . . . . ?
C28 C29 C30 C25 -0.6(5) . . . . ?
O6 C25 C30 C29 -179.3(3) . . . . ?
C26 C25 C30 C29 0.9(4) . . . . ?
C27 C28 C31 O5 179.4(4) . . . . ?
C29 C28 C31 O5 -3.1(6) . . . . ?
C21 C23 C32 C9 -5.9(3) . . . . ?
C24 C23 C32 C9 174.5(2) . . . . ?
C21 C23 C32 C33 173.0(2) . . . . ?
C24 C23 C32 C33 -6.5(3) . . . . ?
C10 C9 C32 C23 3.2(3) . . . . ?
C8 C9 C32 C23 179.90(19) . . . . ?
C10 C9 C32 C33 -175.7(2) . . . . ?
C8 C9 C32 C33 1.0(3) . . . . ?
C16 C17 C20B O3B 33.5(16) . . . . ?
C18 C17 C20B O3B 178.8(11) . . . . ?

_refine_diff_density_max         0.568
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.055

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_Pod_Al_NH2_Br4
_database_code_depnum_ccdc_archive 'CCDC 2150485'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kumar Dey'
;Goa University
India
;
_audit_update_record             
;
2022-02-07 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H82 Br8 N14 O9'
_chemical_formula_weight         1734.63

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'
Br Br -0.2901 2.4595 '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'

_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                   28.148(5)
_cell_length_b                   9.870(2)
_cell_length_c                   25.456(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.202(6)
_cell_angle_gamma                90
_cell_volume                     6938(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      26.82

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_F_000             3472
_exptl_transmission_factor_min   0.4994
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    4.685
_shelx_estimated_absorpt_T_min   0.387
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49784
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.645
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8572
_reflns_number_gt                6011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+37.2930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8572
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1507
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.33552(2) 0.37967(7) 0.60040(2) 0.04925(16) Uani 1 1 d . . . . .
Br2 Br 0.48142(2) 0.25535(6) 0.61162(2) 0.04226(14) Uani 1 1 d . . . . .
Br3 Br 0.28015(2) 0.97072(7) 0.56537(2) 0.05328(17) Uani 1 1 d . . . . .
Br4 Br 0.46785(2) 0.83088(6) 0.60746(3) 0.04724(16) Uani 1 1 d . . . . .
O1 O 0.39124(13) 0.4357(4) 0.88667(15) 0.0414(8) Uani 1 1 d . . . . .
O2 O 0.34262(12) 0.7338(4) 0.85459(14) 0.0474(10) Uani 1 1 d . . . . .
O3 O 0.34177(13) 1.0678(4) 0.86460(14) 0.0425(9) Uani 1 1 d . . . . .
O4 O 0.1761(3) 0.7111(7) 0.5220(3) 0.0987(19) Uani 1 1 d . . . . .
N1 N 0.38810(13) 0.8056(4) 0.95514(15) 0.0286(8) Uani 1 1 d . . . . .
H1 H 0.383981 0.798230 0.916125 0.034 Uiso 1 1 calc R U . . .
N2 N 0.44479(14) 0.6063(4) 0.90670(16) 0.0319(8) Uani 1 1 d . . . . .
H2 H 0.462395 0.665261 0.894544 0.038 Uiso 1 1 calc R U . . .
N3 N 0.43420(16) 0.5302(4) 0.65132(17) 0.0386(10) Uani 1 1 d . . . . .
H3A H 0.404740 0.512788 0.632497 0.058 Uiso 1 1 calc R U . . .
H3B H 0.454711 0.466683 0.644691 0.058 Uiso 1 1 calc R U . . .
H3C H 0.443996 0.610841 0.641996 0.058 Uiso 1 1 calc R U . . .
N4 N 0.27696(14) 0.8047(5) 0.88513(16) 0.0374(10) Uani 1 1 d . . . . .
N5 N 0.20265(15) 0.8246(4) 0.62693(16) 0.0375(9) Uani 1 1 d . . . . .
H5A H 0.222072 0.862884 0.607477 0.056 Uiso 1 1 calc R U . . .
H5B H 0.175908 0.874106 0.624643 0.056 Uiso 1 1 calc R U . . .
H5C H 0.194783 0.741529 0.614629 0.056 Uiso 1 1 calc R U . . .
N6 N 0.42148(15) 1.0265(5) 0.88840(16) 0.0379(10) Uani 1 1 d . . . . .
H12 H 0.447563 1.004321 0.877657 0.045 Uiso 1 1 calc R U . . .
N7 N 0.38742(16) 1.0635(5) 0.62839(16) 0.0408(10) Uani 1 1 d . . . . .
H7A H 0.358315 1.042826 0.609457 0.061 Uiso 1 1 calc R U . . .
H7B H 0.409208 1.005253 0.620700 0.061 Uiso 1 1 calc R U . . .
H7C H 0.395363 1.147164 0.620248 0.061 Uiso 1 1 calc R U . . .
C1 C 0.39987(18) 0.6668(5) 0.97825(19) 0.0347(10) Uani 1 1 d . . . . .
H1A H 0.372478 0.607650 0.965883 0.042 Uiso 1 1 calc R U . . .
H1AB H 0.404378 0.672468 1.016949 0.042 Uiso 1 1 calc R U . . .
C2 C 0.44461(18) 0.6041(5) 0.96372(19) 0.0366(11) Uani 1 1 d . . . . .
H2A H 0.472920 0.652245 0.982472 0.044 Uiso 1 1 calc R U . . .
H2AB H 0.447160 0.510884 0.976024 0.044 Uiso 1 1 calc R U . . .
C3 C 0.41845(16) 0.5195(5) 0.8724(2) 0.0309(10) Uani 1 1 d . . . . .
C4 C 0.42435(16) 0.5271(5) 0.81518(19) 0.0301(10) Uani 1 1 d . . . . .
C5 C 0.42945(19) 0.6494(5) 0.7895(2) 0.0377(11) Uani 1 1 d . . . . .
H5 H 0.430213 0.730288 0.808386 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4334(2) 0.6515(5) 0.7362(2) 0.0416(12) Uani 1 1 d . . . . .
H6 H 0.436386 0.733360 0.719023 0.050 Uiso 1 1 calc R U . . .
C7 C 0.43279(17) 0.5304(5) 0.7087(2) 0.0321(10) Uani 1 1 d . . . . .
C8 C 0.4291(2) 0.4083(5) 0.7337(2) 0.0438(13) Uani 1 1 d . . . . .
H8 H 0.429420 0.327512 0.714942 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4247(2) 0.4069(5) 0.7868(2) 0.0419(12) Uani 1 1 d . . . . .
H9 H 0.422070 0.324644 0.803810 0.050 Uiso 1 1 calc R U . . .
C10 C 0.34073(16) 0.8560(5) 0.96774(19) 0.0347(11) Uani 1 1 d . . . . .
H10A H 0.336222 0.949577 0.956251 0.042 Uiso 1 1 calc R U . . .
H10B H 0.343087 0.854193 1.006259 0.042 Uiso 1 1 calc R U . . .
C11 C 0.29638(17) 0.7758(6) 0.94191(19) 0.0386(12) Uani 1 1 d . . . . .
H11A H 0.304333 0.680190 0.945355 0.046 Uiso 1 1 calc R U . . .
H11B H 0.270968 0.792495 0.961946 0.046 Uiso 1 1 calc R U . . .
C12 C 0.30051(17) 0.7760(5) 0.84599(19) 0.0337(10) Uani 1 1 d . . . . .
C13 C 0.27347(16) 0.7945(5) 0.78887(19) 0.0323(10) Uani 1 1 d . . . . .
C14 C 0.23051(18) 0.8665(5) 0.7750(2) 0.0382(11) Uani 1 1 d . . . . .
H14 H 0.216876 0.906896 0.801580 0.046 Uiso 1 1 calc R U . . .
C15 C 0.20785(18) 0.8786(6) 0.7219(2) 0.0408(12) Uani 1 1 d . . . . .
H15 H 0.179382 0.928337 0.712687 0.049 Uiso 1 1 calc R U . . .
C16 C 0.22765(17) 0.8167(5) 0.68293(19) 0.0325(10) Uani 1 1 d . . . . .
C17 C 0.27059(19) 0.7465(6) 0.6950(2) 0.0408(12) Uani 1 1 d . . . . .
H17 H 0.283971 0.706883 0.668049 0.049 Uiso 1 1 calc R U . . .
C18 C 0.29361(18) 0.7363(5) 0.7486(2) 0.0374(11) Uani 1 1 d . . . . .
H18 H 0.322827 0.689875 0.757399 0.045 Uiso 1 1 calc R U . . .
C19 C 0.42879(17) 0.9041(5) 0.97399(19) 0.0350(11) Uani 1 1 d . . . . .
H19A H 0.458930 0.863628 0.968775 0.042 Uiso 1 1 calc R U . . .
H19B H 0.431348 0.919151 1.012097 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4226(2) 1.0391(5) 0.94573(19) 0.0380(11) Uani 1 1 d . . . . .
H20A H 0.392739 1.080663 0.951181 0.046 Uiso 1 1 calc R U . . .
H20B H 0.449156 1.098233 0.961371 0.046 Uiso 1 1 calc R U . . .
C21 C 0.38117(17) 1.0482(4) 0.85216(19) 0.0295(9) Uani 1 1 d . . . . .
C22 C 0.38487(17) 1.0467(4) 0.79405(19) 0.0290(9) Uani 1 1 d . . . . .
C23 C 0.34245(17) 1.0659(5) 0.75619(19) 0.0329(10) Uani 1 1 d . . . . .
H23 H 0.313185 1.075539 0.767591 0.039 Uiso 1 1 calc R U . . .
C24 C 0.34301(18) 1.0710(5) 0.7021(2) 0.0375(11) Uani 1 1 d . . . . .
H24 H 0.314526 1.084398 0.677150 0.045 Uiso 1 1 calc R U . . .
C25 C 0.38641(17) 1.0560(5) 0.68581(19) 0.0305(10) Uani 1 1 d . . . . .
C26 C 0.42936(18) 1.0352(6) 0.7218(2) 0.0388(11) Uani 1 1 d . . . . .
H26 H 0.458350 1.024982 0.709849 0.047 Uiso 1 1 calc R U . . .
H3 H 0.245(3) 0.836(8) 0.885(3) 0.08(2) Uiso 1 1 d . . . . .
C27 C 0.42839(18) 1.0297(5) 0.7764(2) 0.0388(11) Uani 1 1 d . . . . .
H27 H 0.456889 1.014710 0.801134 0.047 Uiso 1 1 calc R U . . .
C28 C 0.1517(4) 0.8213(10) 0.4907(4) 0.107(3) Uani 1 1 d . . . . .
H28A H 0.152771 0.807467 0.453615 0.160 Uiso 1 1 calc R U . . .
H28B H 0.167543 0.905090 0.502647 0.160 Uiso 1 1 calc R U . . .
H28C H 0.118607 0.824893 0.494998 0.160 Uiso 1 1 calc R U . . .
O1W O 0.2439(8) 0.608(2) 0.5691(8) 0.159(7) Uani 0.5 1 d . . P . .
H4O H 0.203420 0.692801 0.508101 0.191 Uiso 1 1 d . 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
O1 C3 1.229(6) . ?
O2 C12 1.235(6) . ?
O3 C21 1.226(6) . ?
O4 C28 1.442(11) . ?
O4 H4O 0.924(6) . ?
N1 C1 1.502(6) . ?
N1 C19 1.508(6) . ?
N1 C10 1.515(6) . ?
N1 H1 0.9800 . ?
N2 C3 1.339(6) . ?
N2 C2 1.453(6) . ?
N2 H2 0.8600 . ?
N3 C7 1.468(6) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 C12 1.330(6) . ?
N4 C11 1.470(6) . ?
N4 H3 0.95(8) . ?
N5 C16 1.464(6) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
N6 C21 1.333(6) . ?
N6 C20 1.459(6) . ?
N6 H12 0.8600 . ?
N7 C25 1.469(6) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
C1 C2 1.512(7) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
C3 C4 1.501(7) . ?
C4 C9 1.390(7) . ?
C4 C5 1.393(7) . ?
C5 C6 1.383(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.376(7) . ?
C8 C9 1.382(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.516(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.515(7) . ?
C13 C14 1.388(7) . ?
C13 C18 1.389(7) . ?
C14 C15 1.383(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(7) . ?
C17 C18 1.396(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.508(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.503(6) . ?
C22 C27 1.394(7) . ?
C22 C23 1.394(7) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(7) . ?
C26 C27 1.397(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 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
C28 O4 H4O 106.1(7) . . ?
C1 N1 C19 111.5(4) . . ?
C1 N1 C10 110.7(4) . . ?
C19 N1 C10 111.5(4) . . ?
C1 N1 H1 107.7 . . ?
C19 N1 H1 107.7 . . ?
C10 N1 H1 107.7 . . ?
C3 N2 C2 122.2(4) . . ?
C3 N2 H2 118.9 . . ?
C2 N2 H2 118.9 . . ?
C7 N3 H3A 109.5 . . ?
C7 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C7 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C12 N4 C11 123.4(4) . . ?
C12 N4 H3 132(5) . . ?
C11 N4 H3 104(5) . . ?
C16 N5 H5A 109.5 . . ?
C16 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C16 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C21 N6 C20 121.9(4) . . ?
C21 N6 H12 119.0 . . ?
C20 N6 H12 119.0 . . ?
C25 N7 H7A 109.5 . . ?
C25 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
C25 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
N1 C1 C2 114.1(4) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
N1 C1 H1AB 108.7 . . ?
C2 C1 H1AB 108.7 . . ?
H1A C1 H1AB 107.6 . . ?
N2 C2 C1 113.8(4) . . ?
N2 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N2 C2 H2AB 108.8 . . ?
C1 C2 H2AB 108.8 . . ?
H2A C2 H2AB 107.7 . . ?
O1 C3 N2 122.5(5) . . ?
O1 C3 C4 120.8(4) . . ?
N2 C3 C4 116.7(4) . . ?
C9 C4 C5 118.9(5) . . ?
C9 C4 C3 118.4(4) . . ?
C5 C4 C3 122.7(4) . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 N3 118.5(4) . . ?
C6 C7 N3 120.3(4) . . ?
C7 C8 C9 119.4(5) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C4 120.8(5) . . ?
C8 C9 H9 119.6 . . ?
C4 C9 H9 119.6 . . ?
N1 C10 C11 114.9(4) . . ?
N1 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
N1 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
N4 C11 C10 116.3(4) . . ?
N4 C11 H11A 108.2 . . ?
C10 C11 H11A 108.2 . . ?
N4 C11 H11B 108.2 . . ?
C10 C11 H11B 108.2 . . ?
H11A C11 H11B 107.4 . . ?
O2 C12 N4 122.7(4) . . ?
O2 C12 C13 119.8(4) . . ?
N4 C12 C13 117.6(4) . . ?
C14 C13 C18 119.0(4) . . ?
C14 C13 C12 123.8(4) . . ?
C18 C13 C12 117.3(4) . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 N5 119.6(4) . . ?
C17 C16 N5 118.6(4) . . ?
C16 C17 C18 118.4(5) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C13 C18 C17 120.9(4) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N1 C19 C20 114.1(4) . . ?
N1 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N1 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N6 C20 C19 112.3(4) . . ?
N6 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
N6 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
H20A C20 H20B 107.9 . . ?
O3 C21 N6 122.5(4) . . ?
O3 C21 C22 119.6(4) . . ?
N6 C21 C22 117.8(4) . . ?
C27 C22 C23 118.8(4) . . ?
C27 C22 C21 123.4(4) . . ?
C23 C22 C21 117.7(4) . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 122.1(4) . . ?
C24 C25 N7 119.0(4) . . ?
C26 C25 N7 118.9(4) . . ?
C25 C26 C27 118.8(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C22 C27 C26 120.3(5) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
O4 C28 H28A 109.5 . . ?
O4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C19 N1 C1 C2 -60.0(5) . . . . ?
C10 N1 C1 C2 175.3(4) . . . . ?
C3 N2 C2 C1 -76.9(6) . . . . ?
N1 C1 C2 N2 -50.9(6) . . . . ?
C2 N2 C3 O1 2.5(7) . . . . ?
C2 N2 C3 C4 -176.3(4) . . . . ?
O1 C3 C4 C9 -37.7(7) . . . . ?
N2 C3 C4 C9 141.1(5) . . . . ?
O1 C3 C4 C5 142.3(5) . . . . ?
N2 C3 C4 C5 -38.9(6) . . . . ?
C9 C4 C5 C6 1.9(8) . . . . ?
C3 C4 C5 C6 -178.1(5) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C5 C6 C7 C8 -0.9(8) . . . . ?
C5 C6 C7 N3 176.6(5) . . . . ?
C6 C7 C8 C9 1.4(8) . . . . ?
N3 C7 C8 C9 -176.1(5) . . . . ?
C7 C8 C9 C4 -0.3(9) . . . . ?
C5 C4 C9 C8 -1.4(8) . . . . ?
C3 C4 C9 C8 178.6(5) . . . . ?
C1 N1 C10 C11 -65.3(5) . . . . ?
C19 N1 C10 C11 169.9(4) . . . . ?
C12 N4 C11 C10 66.7(7) . . . . ?
N1 C10 C11 N4 -78.9(6) . . . . ?
C11 N4 C12 O2 -6.7(8) . . . . ?
C11 N4 C12 C13 172.2(5) . . . . ?
O2 C12 C13 C14 -166.1(5) . . . . ?
N4 C12 C13 C14 14.9(7) . . . . ?
O2 C12 C13 C18 13.3(7) . . . . ?
N4 C12 C13 C18 -165.7(5) . . . . ?
C18 C13 C14 C15 0.8(8) . . . . ?
C12 C13 C14 C15 -179.8(5) . . . . ?
C13 C14 C15 C16 1.2(8) . . . . ?
C14 C15 C16 C17 -2.4(8) . . . . ?
C14 C15 C16 N5 177.4(5) . . . . ?
C15 C16 C17 C18 1.5(8) . . . . ?
N5 C16 C17 C18 -178.3(5) . . . . ?
C14 C13 C18 C17 -1.7(8) . . . . ?
C12 C13 C18 C17 178.9(5) . . . . ?
C16 C17 C18 C13 0.6(8) . . . . ?
C1 N1 C19 C20 171.0(4) . . . . ?
C10 N1 C19 C20 -64.7(5) . . . . ?
C21 N6 C20 C19 110.5(5) . . . . ?
N1 C19 C20 N6 -62.0(6) . . . . ?
C20 N6 C21 O3 -6.9(7) . . . . ?
C20 N6 C21 C22 173.8(4) . . . . ?
O3 C21 C22 C27 177.8(5) . . . . ?
N6 C21 C22 C27 -2.9(7) . . . . ?
O3 C21 C22 C23 -1.0(7) . . . . ?
N6 C21 C22 C23 178.3(4) . . . . ?
C27 C22 C23 C24 -1.3(7) . . . . ?
C21 C22 C23 C24 177.6(4) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 C26 0.4(8) . . . . ?
C23 C24 C25 N7 -179.0(4) . . . . ?
C24 C25 C26 C27 -0.2(8) . . . . ?
N7 C25 C26 C27 179.2(5) . . . . ?
C23 C22 C27 C26 1.5(7) . . . . ?
C21 C22 C27 C26 -177.3(5) . . . . ?
C25 C26 C27 C22 -0.8(8) . . . . ?

_refine_diff_density_max         1.383
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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_Pod_Py_NH2_Br
_database_code_depnum_ccdc_archive 'CCDC 2110368'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kumar Dey '
;Goa University
India
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        'tris(4-aminopyridinium)mesitylene tribromide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H33 N6, 3(Br), O'
_chemical_formula_sum            'C27 H33 Br3 N6 O'
_chemical_formula_weight         697.29

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.4686(12)
_cell_length_b                   10.5937(10)
_cell_length_c                   14.3939(18)
_cell_angle_alpha                104.077(4)
_cell_angle_beta                 105.163(3)
_cell_angle_gamma                96.007(5)
_cell_volume                     1470.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8052
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      24.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   0.949
_exptl_transmission_factor_max   0.971
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    4.147
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8052
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.670
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.670
_diffrn_reflns_Laue_measured_fraction_full 0.818
_diffrn_reflns_point_group_measured_fraction_max 0.670
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             6692
_reflns_number_gt                2900
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+5.5563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0031(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4542
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.37935(8) 0.07497(8) 0.78987(6) 0.0569(3) Uani 1 1 d . . . . .
Br2 Br 0.89767(9) 0.36546(8) 0.76289(7) 0.0625(3) Uani 1 1 d . . . . .
Br3 Br 0.42543(10) 0.62205(11) 0.72805(8) 0.0863(4) Uani 1 1 d . . . . .
N1 N 0.2199(5) 0.3296(5) -0.0264(4) 0.0349(12) Uani 1 1 d . . . . .
N5 N -0.0558(6) 0.2700(5) 0.3246(4) 0.0443(14) Uani 1 1 d . . . . .
N3 N 0.3246(5) 0.0305(6) 0.3327(4) 0.0455(15) Uani 1 1 d . . . . .
N2 N 0.4314(6) 0.6891(6) -0.0100(5) 0.0532(16) Uani 1 1 d . . . . .
H2A H 0.461510 0.750242 0.046021 0.064 Uiso 1 1 calc R U . . .
H2B H 0.444714 0.702932 -0.063483 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0639(6) 0.0748(6) 0.2039(5) 0.0371(15) Uani 1 1 d . . . . .
C4 C 0.1759(6) 0.0433(6) 0.1724(5) 0.0357(15) Uani 1 1 d . . . . .
C10 C 0.1346(7) 0.1998(7) -0.0427(5) 0.0415(16) Uani 1 1 d . . . . .
H10A H 0.172557 0.130551 -0.078109 0.050 Uiso 1 1 calc R U . . .
H10B H 0.045705 0.197980 -0.085910 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2048(6) 0.0908(7) 0.0952(5) 0.0394(16) Uani 1 1 d . . . . .
C8 C 0.0255(7) 0.0148(7) 0.2805(5) 0.0415(16) Uani 1 1 d . . . . .
H8A H 0.076116 0.067985 0.346885 0.062 Uiso 1 1 calc R U . . .
H8B H 0.044900 -0.073204 0.270766 0.062 Uiso 1 1 calc R U . . .
H8C H -0.068889 0.011722 0.272389 0.062 Uiso 1 1 calc R U . . .
C2 C -0.0091(6) 0.1639(7) 0.1668(5) 0.0383(15) Uani 1 1 d . . . . .
C15 C 0.2413(7) 0.3553(7) -0.1087(5) 0.0431(17) Uani 1 1 d . . . . .
H15 H 0.205634 0.291316 -0.170244 0.052 Uiso 1 1 calc R U . . .
N6 N 0.1161(7) 0.4098(7) 0.6314(5) 0.073(2) Uani 1 1 d . . . . .
H6A H 0.072236 0.393654 0.671265 0.087 Uiso 1 1 calc R U . . .
H6B H 0.196693 0.454534 0.655316 0.087 Uiso 1 1 calc R U . . .
C6 C 0.1196(6) 0.1678(6) 0.0509(5) 0.0369(15) Uani 1 1 d . . . . .
C13 C 0.3632(6) 0.5714(7) -0.0141(5) 0.0415(17) Uani 1 1 d . . . . .
C1 C 0.0148(6) 0.2088(6) 0.0886(5) 0.0399(16) Uani 1 1 d . . . . .
C12 C 0.3385(7) 0.5432(7) 0.0697(5) 0.0465(18) Uani 1 1 d . . . . .
H12 H 0.371425 0.606244 0.131915 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2666(7) 0.4242(7) 0.0616(5) 0.0486(18) Uani 1 1 d . . . . .
H11 H 0.249461 0.408037 0.118268 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3129(7) 0.4710(7) -0.1046(5) 0.0473(18) Uani 1 1 d . . . . .
H14 H 0.328945 0.484101 -0.162387 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2655(7) -0.0373(7) 0.2233(5) 0.0472(18) Uani 1 1 d . . . . .
H16A H 0.213843 -0.123363 0.214057 0.057 Uiso 1 1 calc R U . . .
H16B H 0.337277 -0.050847 0.192883 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3235(7) 0.0577(8) 0.0601(6) 0.0512(19) Uani 1 1 d . . . . .
H9A H 0.302429 -0.031699 0.017851 0.077 Uiso 1 1 calc R U . . .
H9B H 0.399742 0.066895 0.117020 0.077 Uiso 1 1 calc R U . . .
H9C H 0.344103 0.116875 0.022848 0.077 Uiso 1 1 calc R U . . .
C27 C 0.0688(8) 0.3441(7) 0.3650(6) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.115481 0.363807 0.321957 0.065 Uiso 1 1 calc R U . . .
C22 C -0.1143(7) 0.2143(7) 0.2146(5) 0.0474(18) Uani 1 1 d . . . . .
H22A H -0.149666 0.281925 0.185937 0.057 Uiso 1 1 calc R U . . .
H22B H -0.188172 0.142131 0.200220 0.057 Uiso 1 1 calc R U . . .
C25 C 0.0590(8) 0.3655(8) 0.5320(6) 0.057(2) Uani 1 1 d . . . . .
C23 C -0.1259(8) 0.2472(7) 0.3877(6) 0.0533(19) Uani 1 1 d . . . . .
H23 H -0.213203 0.199388 0.360871 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3052(7) -0.0264(8) 0.4033(6) 0.0518(19) Uani 1 1 d . . . . .
H21 H 0.261980 -0.114094 0.383288 0.062 Uiso 1 1 calc R U . . .
C20 C 0.3461(8) 0.0388(8) 0.5017(6) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.331404 -0.003613 0.548417 0.070 Uiso 1 1 calc R U . . .
C7 C -0.0690(7) 0.2989(7) 0.0442(6) 0.0502(19) Uani 1 1 d . . . . .
H7A H -0.159491 0.252205 0.010725 0.075 Uiso 1 1 calc R U . . .
H7B H -0.031648 0.327398 -0.003054 0.075 Uiso 1 1 calc R U . . .
H7C H -0.069331 0.374654 0.096742 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1291(8) 0.3912(8) 0.4654(6) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.216090 0.439954 0.490080 0.071 Uiso 1 1 calc R U . . .
C24 C -0.0722(9) 0.2922(8) 0.4892(6) 0.059(2) Uani 1 1 d . . . . .
H24 H -0.122695 0.274244 0.530386 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3908(8) 0.1542(8) 0.3618(6) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.407087 0.192859 0.313495 0.076 Uiso 1 1 calc R U . . .
N4 N 0.4473(9) 0.2394(8) 0.6294(6) 0.103(3) Uani 1 1 d . . . . .
H4A H 0.431392 0.203118 0.673470 0.123 Uiso 1 1 calc R U . . .
H4B H 0.487063 0.320591 0.647407 0.123 Uiso 1 1 calc R U . . .
C19 C 0.4103(9) 0.1698(9) 0.5328(6) 0.068(2) Uani 1 1 d . . . . .
O1 O 0.6515(8) 0.4886(8) 0.6432(7) 0.119(3) Uani 1 1 d . . . . .
C18 C 0.4349(9) 0.2250(9) 0.4583(7) 0.074(3) Uani 1 1 d . . . . .
H18 H 0.482033 0.310985 0.476164 0.089 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
N1 C11 1.343(8) . ?
N1 C15 1.346(8) . ?
N1 C10 1.490(8) . ?
N5 C27 1.350(9) . ?
N5 C23 1.356(9) . ?
N5 C22 1.481(9) . ?
N3 C17 1.329(9) . ?
N3 C21 1.348(9) . ?
N3 C16 1.492(9) . ?
N2 C13 1.350(8) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
C3 C2 1.394(9) . ?
C3 C4 1.407(9) . ?
C3 C8 1.516(9) . ?
C4 C5 1.412(9) . ?
C4 C16 1.503(9) . ?
C10 C6 1.509(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 C6 1.406(9) . ?
C5 C9 1.502(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C2 C1 1.392(9) . ?
C2 C22 1.520(9) . ?
C15 C14 1.348(10) . ?
C15 H15 0.9300 . ?
N6 C25 1.338(10) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
C6 C1 1.408(9) . ?
C13 C12 1.391(10) . ?
C13 C14 1.399(10) . ?
C1 C7 1.506(9) . ?
C12 C11 1.362(10) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C27 C26 1.358(10) . ?
C27 H27 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C25 C24 1.404(11) . ?
C25 C26 1.409(10) . ?
C23 C24 1.361(10) . ?
C23 H23 0.9300 . ?
C21 C20 1.345(11) . ?
C21 H21 0.9300 . ?
C20 C19 1.386(11) . ?
C20 H20 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C17 C18 1.338(11) . ?
C17 H17 0.9300 . ?
N4 C19 1.337(11) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
C19 C18 1.406(11) . ?
C18 H18 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
C11 N1 C15 118.9(6) . . ?
C11 N1 C10 124.8(6) . . ?
C15 N1 C10 116.1(5) . . ?
C27 N5 C23 118.2(6) . . ?
C27 N5 C22 121.0(6) . . ?
C23 N5 C22 120.8(6) . . ?
C17 N3 C21 118.6(7) . . ?
C17 N3 C16 119.1(6) . . ?
C21 N3 C16 122.1(6) . . ?
C13 N2 H2A 120.0 . . ?
C13 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 C8 120.2(6) . . ?
C4 C3 C8 119.8(6) . . ?
C3 C4 C5 119.6(6) . . ?
C3 C4 C16 119.6(6) . . ?
C5 C4 C16 120.8(6) . . ?
N1 C10 C6 115.6(5) . . ?
N1 C10 H10A 108.4 . . ?
C6 C10 H10A 108.4 . . ?
N1 C10 H10B 108.4 . . ?
C6 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C6 C5 C4 119.0(6) . . ?
C6 C5 C9 120.6(6) . . ?
C4 C5 C9 120.5(6) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C2 C3 121.1(6) . . ?
C1 C2 C22 120.0(6) . . ?
C3 C2 C22 118.9(6) . . ?
N1 C15 C14 121.9(7) . . ?
N1 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C25 N6 H6A 120.0 . . ?
C25 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 C10 119.6(6) . . ?
C1 C6 C10 119.2(6) . . ?
N2 C13 C12 122.7(7) . . ?
N2 C13 C14 120.9(7) . . ?
C12 C13 C14 116.5(6) . . ?
C2 C1 C6 118.6(6) . . ?
C2 C1 C7 121.3(6) . . ?
C6 C1 C7 120.1(6) . . ?
C11 C12 C13 120.6(7) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
N1 C11 C12 121.5(7) . . ?
N1 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C15 C14 C13 120.6(7) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
N3 C16 C4 110.9(6) . . ?
N3 C16 H16A 109.5 . . ?
C4 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
C4 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C27 C26 123.0(7) . . ?
N5 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N5 C22 C2 111.0(5) . . ?
N5 C22 H22A 109.4 . . ?
C2 C22 H22A 109.4 . . ?
N5 C22 H22B 109.4 . . ?
C2 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N6 C25 C24 122.2(7) . . ?
N6 C25 C26 120.8(7) . . ?
C24 C25 C26 116.9(7) . . ?
N5 C23 C24 122.0(7) . . ?
N5 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C20 C21 N3 122.6(7) . . ?
C20 C21 H21 118.7 . . ?
N3 C21 H21 118.7 . . ?
C21 C20 C19 119.4(8) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C27 C26 C25 119.5(7) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C23 C24 C25 120.4(7) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N3 C17 C18 122.1(7) . . ?
N3 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 N4 H4A 120.0 . . ?
C19 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
N4 C19 C20 121.2(8) . . ?
N4 C19 C18 121.9(8) . . ?
C20 C19 C18 116.9(8) . . ?
C17 C18 C19 120.2(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.099

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_Pod_AL_NH2_Br
_database_code_depnum_ccdc_archive 'CCDC 2110369'
loop_
_audit_author_name
_audit_author_address
'Sandeep Kumar Dey '
;Goa University
India
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'tris(4-amino-N-ethylbenzamide)ammonium bromide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H35 Br2 N7 O7'
_chemical_formula_weight         729.42

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.4743(5)
_cell_length_b                   26.063(2)
_cell_length_c                   16.5870(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.174(3)
_cell_angle_gamma                90
_cell_volume                     3226.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2284
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      20.90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   0.3543
_exptl_transmission_factor_max   0.5687
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    2.566
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29879
_diffrn_reflns_av_unetI/netI     0.1066
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.647
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7918
_reflns_number_gt                3528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0100(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7944
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.05889(7) 0.53430(2) 0.32381(4) 0.0619(2) Uani 1 1 d . . . . .
C1 C 0.5874(7) 0.4307(2) 0.4236(3) 0.0481(13) Uani 1 1 d . . . . .
H1A H 0.615277 0.467065 0.425964 0.058 Uiso 1 1 calc R U . . .
H1AB H 0.478822 0.425235 0.451870 0.058 Uiso 1 1 calc R U . . .
O1 O 0.4815(5) 0.34689(14) 0.5417(2) 0.0559(10) Uani 1 1 d . . . . .
N1 N 0.5555(5) 0.41466(15) 0.3361(2) 0.0363(9) Uani 1 1 d . . . . .
Br2 Br 0.15523(8) 0.06873(2) 0.59705(3) 0.0611(2) Uani 1 1 d . . . . .
C2 C 0.7389(6) 0.40089(19) 0.4650(3) 0.0464(13) Uani 1 1 d . . . . .
H2A H 0.849975 0.409702 0.440765 0.056 Uiso 1 1 calc R U . . .
H2AB H 0.750348 0.410758 0.521480 0.056 Uiso 1 1 calc R U . . .
O2 O 0.0361(4) 0.30773(14) 0.3953(2) 0.0566(10) Uani 1 1 d . . . . .
N2 N 0.7122(5) 0.34605(15) 0.4596(2) 0.0406(10) Uani 1 1 d . . . . .
H2 H 0.777609 0.328406 0.428797 0.049 Uiso 1 1 calc R U . . .
O3 O 0.6146(4) 0.32412(12) 0.2575(2) 0.0458(9) Uani 1 1 d . . . . .
C3 C 0.5884(6) 0.3218(2) 0.5012(3) 0.0422(12) Uani 1 1 d . . . . .
N3 N 0.5369(7) 0.10551(18) 0.4845(3) 0.0724(15) Uani 1 1 d . . . . .
H3A H 0.475123 0.089051 0.518242 0.087 Uiso 1 1 calc R U . . .
H3B H 0.590285 0.089104 0.447767 0.087 Uiso 1 1 calc R U . . .
N4 N 0.2670(5) 0.33296(15) 0.3253(2) 0.0424(10) Uani 1 1 d . . . . .
H4 H 0.354087 0.324855 0.296061 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5787(6) 0.2653(2) 0.4957(3) 0.0412(12) Uani 1 1 d . . . . .
N5 N 0.2899(6) 0.08478(16) 0.2888(3) 0.0585(12) Uani 1 1 d . . . . .
H5A H 0.213858 0.074698 0.248757 0.088 Uiso 1 1 calc R U . . .
H5B H 0.270951 0.066598 0.332980 0.088 Uiso 1 1 calc R U . . .
H5C H 0.401842 0.079902 0.274827 0.088 Uiso 1 1 calc R U . . .
C5 C 0.6626(6) 0.2375(2) 0.4373(3) 0.0459(13) Uani 1 1 d . . . . .
H5 H 0.728261 0.254703 0.399627 0.055 Uiso 1 1 calc R U . . .
N6 N 0.8050(6) 0.37523(15) 0.1961(3) 0.0492(11) Uani 1 1 d . . . . .
H6N H 0.912700 0.378390 0.181007 0.059 Uiso 1 1 calc R U . . .
C6 C 0.6503(7) 0.1847(2) 0.4342(3) 0.0481(13) Uani 1 1 d . . . . .
H6 H 0.709101 0.166822 0.395043 0.058 Uiso 1 1 calc R U . . .
N7 N 1.0721(7) 0.1511(2) 0.0926(3) 0.0526(12) Uani 1 1 d . . . . .
C7 C 0.5504(6) 0.1578(2) 0.4892(3) 0.0479(13) Uani 1 1 d . . . . .
C9 C 0.4810(6) 0.2379(2) 0.5505(3) 0.0472(13) Uani 1 1 d . . . . .
H9 H 0.423980 0.255785 0.590262 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4664(7) 0.1856(2) 0.5475(3) 0.0502(13) Uani 1 1 d . . . . .
H8 H 0.399610 0.168573 0.584951 0.060 Uiso 1 1 calc R U . . .
C11 C 0.2335(6) 0.38532(18) 0.3441(3) 0.0480(13) Uani 1 1 d . . . . .
H11A H 0.241532 0.389581 0.402298 0.058 Uiso 1 1 calc R U . . .
H11B H 0.112456 0.394072 0.324881 0.058 Uiso 1 1 calc R U . . .
C10 C 0.3633(6) 0.42195(19) 0.3071(3) 0.0447(12) Uani 1 1 d . . . . .
H10A H 0.353902 0.417799 0.248930 0.054 Uiso 1 1 calc R U . . .
H10B H 0.327959 0.456821 0.319075 0.054 Uiso 1 1 calc R U . . .
C15 C 0.3427(6) 0.1755(2) 0.2598(3) 0.0456(13) Uani 1 1 d . . . . .
H15 H 0.417545 0.165530 0.219693 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3123(6) 0.22725(19) 0.2740(3) 0.0404(12) Uani 1 1 d . . . . .
H14 H 0.365264 0.252083 0.242830 0.048 Uiso 1 1 calc R U . . .
C13 C 0.2015(6) 0.24176(19) 0.3354(3) 0.0375(11) Uani 1 1 d . . . . .
C12 C 0.1612(6) 0.29658(19) 0.3538(3) 0.0395(11) Uani 1 1 d . . . . .
C16 C 0.2619(6) 0.13931(19) 0.3052(3) 0.0416(12) Uani 1 1 d . . . . .
C17 C 0.1542(7) 0.1524(2) 0.3659(3) 0.0479(13) Uani 1 1 d . . . . .
H17 H 0.102393 0.127371 0.396933 0.057 Uiso 1 1 calc R U . . .
C18 C 0.1240(6) 0.2041(2) 0.3799(3) 0.0470(13) Uani 1 1 d . . . . .
H18 H 0.049466 0.213567 0.420525 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6783(7) 0.4440(2) 0.2837(3) 0.0546(14) Uani 1 1 d . . . . .
H19A H 0.796851 0.445171 0.310549 0.065 Uiso 1 1 calc R U . . .
H19B H 0.635176 0.478941 0.278071 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6929(8) 0.4210(2) 0.2000(3) 0.0580(15) Uani 1 1 d . . . . .
H20A H 0.573279 0.412445 0.178460 0.070 Uiso 1 1 calc R U . . .
H20B H 0.740152 0.447008 0.165176 0.070 Uiso 1 1 calc R U . . .
C21 C 0.7459(6) 0.32858(19) 0.2153(3) 0.0389(11) Uani 1 1 d . . . . .
C22 C 0.8393(6) 0.28361(18) 0.1845(3) 0.0352(11) Uani 1 1 d . . . . .
C23 C 0.9595(6) 0.28652(19) 0.1237(3) 0.0402(11) Uani 1 1 d . . . . .
H23 H 0.989419 0.318377 0.103057 0.048 Uiso 1 1 calc R U . . .
C24 C 1.0338(6) 0.2433(2) 0.0940(3) 0.0434(12) Uani 1 1 d . . . . .
H24 H 1.113872 0.246489 0.053293 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9942(6) 0.1945(2) 0.1222(3) 0.0413(12) Uani 1 1 d . . . . .
C26 C 0.8696(6) 0.19143(19) 0.1831(3) 0.0400(12) Uani 1 1 d . . . . .
H26 H 0.837389 0.159611 0.203096 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7957(6) 0.23552(19) 0.2128(3) 0.0403(12) Uani 1 1 d . . . . .
H27 H 0.714249 0.232871 0.253024 0.048 Uiso 1 1 calc R U . . .
O2W O 0.1579(16) 0.4708(4) 0.4984(7) 0.247(5) Uani 1 1 d . . . . .
O3W O 0.6551(6) 0.04120(18) 0.3318(3) 0.0920(15) Uani 1 1 d . . . . .
O4W O 0.1611(7) 0.02393(17) 0.4106(3) 0.0930(16) Uani 1 1 d . . . . .
O1W O 0.4952(7) 0.06917(17) 0.1476(3) 0.0896(15) Uani 1 1 d . . . . .
H7 H 0.583(5) 0.3778(17) 0.330(2) 0.033(12) Uiso 1 1 d . . . . .
H12 H 1.172(7) 0.152(2) 0.056(3) 0.058(16) Uiso 1 1 d . . . . .
H10 H 1.066(7) 0.121(2) 0.117(3) 0.049(17) Uiso 1 1 d . . . . .


_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
C1 C2 1.508(7) . ?
C1 N1 1.517(6) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
O1 C3 1.255(6) . ?
N1 C10 1.501(6) . ?
N1 C19 1.506(6) . ?
N1 H7 0.99(4) . ?
C2 N2 1.445(6) . ?
C2 H2A 0.9700 . ?
C2 H2AB 0.9700 . ?
O2 C12 1.226(5) . ?
N2 C3 1.342(6) . ?
N2 H2 0.8600 . ?
O3 C21 1.243(5) . ?
C3 C4 1.477(7) . ?
N3 C7 1.368(7) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C12 1.337(6) . ?
N4 C11 1.425(6) . ?
N4 H4 0.8600 . ?
C4 C5 1.387(7) . ?
C4 C9 1.393(7) . ?
N5 C16 1.464(6) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
N6 C21 1.338(6) . ?
N6 C20 1.461(6) . ?
N6 H6N 0.8600 . ?
C6 C7 1.400(7) . ?
C6 H6 0.9300 . ?
N7 C25 1.375(6) . ?
N7 H12 0.99(5) . ?
N7 H10 0.88(5) . ?
C7 C8 1.387(7) . ?
C9 C8 1.369(7) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C11 C10 1.515(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C15 C16 1.368(7) . ?
C15 C14 1.390(7) . ?
C15 H15 0.9300 . ?
C14 C13 1.400(6) . ?
C14 H14 0.9300 . ?
C13 C18 1.375(7) . ?
C13 C12 1.495(7) . ?
C16 C17 1.366(7) . ?
C17 C18 1.388(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.521(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.470(6) . ?
C22 C27 1.384(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.360(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.413(7) . ?
C26 C27 1.378(6) . ?
C26 H26 0.9300 . ?
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
C2 C1 N1 111.6(4) . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1AB 109.3 . . ?
N1 C1 H1AB 109.3 . . ?
H1A C1 H1AB 108.0 . . ?
C10 N1 C19 110.7(4) . . ?
C10 N1 C1 111.6(4) . . ?
C19 N1 C1 110.1(4) . . ?
C10 N1 H7 107(2) . . ?
C19 N1 H7 107(2) . . ?
C1 N1 H7 111(2) . . ?
N2 C2 C1 112.6(4) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2AB 109.1 . . ?
C1 C2 H2AB 109.1 . . ?
H2A C2 H2AB 107.8 . . ?
C3 N2 C2 122.0(4) . . ?
C3 N2 H2 119.0 . . ?
C2 N2 H2 119.0 . . ?
O1 C3 N2 120.5(5) . . ?
O1 C3 C4 121.4(5) . . ?
N2 C3 C4 118.1(4) . . ?
C7 N3 H3A 120.0 . . ?
C7 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C12 N4 C11 119.2(4) . . ?
C12 N4 H4 120.4 . . ?
C11 N4 H4 120.4 . . ?
C5 C4 C9 117.5(5) . . ?
C5 C4 C3 122.8(5) . . ?
C9 C4 C3 119.7(5) . . ?
C16 N5 H5A 109.5 . . ?
C16 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C16 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C21 N6 C20 122.2(4) . . ?
C21 N6 H6N 118.9 . . ?
C20 N6 H6N 118.9 . . ?
C5 C6 C7 120.9(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C25 N7 H12 123(3) . . ?
C25 N7 H10 122(3) . . ?
H12 N7 H10 111(5) . . ?
N3 C7 C8 121.7(5) . . ?
N3 C7 C6 120.2(5) . . ?
C8 C7 C6 118.1(5) . . ?
C8 C9 C4 122.1(5) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N4 C11 C10 113.0(4) . . ?
N4 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N4 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C10 C11 114.4(4) . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C18 C13 C14 118.8(5) . . ?
C18 C13 C12 118.4(4) . . ?
C14 C13 C12 122.7(4) . . ?
O2 C12 N4 120.9(5) . . ?
O2 C12 C13 120.6(4) . . ?
N4 C12 C13 118.4(4) . . ?
C17 C16 C15 121.9(5) . . ?
C17 C16 N5 118.4(5) . . ?
C15 C16 N5 119.7(5) . . ?
C16 C17 C18 118.4(5) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C13 C18 C17 121.6(5) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
N1 C19 C20 113.8(4) . . ?
N1 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N1 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N6 C20 C19 115.6(5) . . ?
N6 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
N6 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
O3 C21 N6 120.0(5) . . ?
O3 C21 C22 121.7(4) . . ?
N6 C21 C22 118.2(4) . . ?
C27 C22 C23 118.0(4) . . ?
C27 C22 C21 118.6(4) . . ?
C23 C22 C21 123.1(4) . . ?
C24 C23 C22 120.8(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 122.4(4) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
N7 C25 C24 121.9(5) . . ?
N7 C25 C26 121.2(5) . . ?
C24 C25 C26 116.9(5) . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C22 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C22 C27 H27 119.1 . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
