# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2350793'
loop_
_audit_author_name
_audit_author_address
'Sabapathi Gokulnath'
;Indian Institute for Science Education and Research Thiruvananthapuram
India
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-06-10 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         'C54 H53 N3'
_chemical_formula_sum            'C54 H53 N3'
_chemical_formula_weight         743.99

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'

_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                   10.502(3)
_cell_length_b                   11.537(4)
_cell_length_c                   19.141(6)
_cell_angle_alpha                96.877(12)
_cell_angle_beta                 98.170(12)
_cell_angle_gamma                99.193(11)
_cell_volume                     2242.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    1658
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.56

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      1.102
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.993
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            49825
_diffrn_reflns_av_unetI/netI     0.1724
_diffrn_reflns_av_R_equivalents  0.1946
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.991
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7880
_reflns_number_gt                3564
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1004P)²] 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         7880
_refine_ls_number_parameters     526
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2343
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_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
C1 C 0.3166(4) 0.4586(4) 0.4509(2) 0.0246(11) Uani 1 1 d . . . . .
C2 C 0.2735(4) 0.4509(4) 0.5166(2) 0.0240(10) Uani 1 1 d . . . . .
C3 C 0.3029(4) 0.3634(4) 0.5573(2) 0.0283(11) Uani 1 1 d . . . . .
H3 H 0.271733 0.359339 0.601306 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3768(4) 0.2829(4) 0.5343(2) 0.0263(11) Uani 1 1 d . . . . .
C5 C 0.4241(4) 0.2952(4) 0.4702(2) 0.0284(11) Uani 1 1 d . . . . .
H5 H 0.478099 0.241685 0.455122 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3976(4) 0.3804(4) 0.4271(2) 0.0244(10) Uani 1 1 d . . . . .
C7 C 0.4492(4) 0.3813(4) 0.3605(2) 0.0250(11) Uani 1 1 d . . . . .
C8 C 0.5458(4) 0.3117(4) 0.3392(2) 0.0272(11) Uani 1 1 d . . . . .
H8 H 0.585919 0.258950 0.365801 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5664(4) 0.3369(4) 0.2750(2) 0.0289(11) Uani 1 1 d . . . . .
H9 H 0.624632 0.305732 0.247205 0.035 Uiso 1 1 calc R U . . .
C10 C 0.4833(4) 0.4205(4) 0.2556(2) 0.0283(11) Uani 1 1 d . . . . .
C11 C 0.4763(4) 0.4736(4) 0.1954(2) 0.0265(11) Uani 1 1 d . . . . .
C12 C 0.3796(4) 0.5512(4) 0.1851(2) 0.0255(11) Uani 1 1 d . . . . .
C13 C 0.2544(4) 0.5168(4) 0.2004(2) 0.0274(11) Uani 1 1 d . . . . .
H13 H 0.224629 0.436381 0.205157 0.033 Uiso 1 1 calc R U . . .
C14 C 0.1737(4) 0.5987(4) 0.2087(2) 0.0263(11) Uani 1 1 d . . . . .
H14 H 0.088664 0.574704 0.219380 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2162(4) 0.7166(4) 0.2016(2) 0.0286(11) Uani 1 1 d . . . . .
C16 C 0.3338(4) 0.7470(4) 0.1760(2) 0.0302(11) Uani 1 1 d . . . . .
H16 H 0.358216 0.824131 0.164043 0.036 Uiso 1 1 calc R U . . .
C17 C 0.4131(4) 0.6650(4) 0.1683(2) 0.0305(12) Uani 1 1 d . . . . .
H17 H 0.492944 0.686072 0.151151 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1458(4) 0.8077(4) 0.2287(2) 0.0264(11) Uani 1 1 d . . . . .
C19 C 0.1104(4) 0.8031(4) 0.2937(2) 0.0296(11) Uani 1 1 d . . . . .
C20 C 0.0385(4) 0.8841(4) 0.3297(2) 0.0314(12) Uani 1 1 d . . . . .
H20 H 0.001336 0.945581 0.310334 0.038 Uiso 1 1 calc R U . . .
C21 C 0.0351(4) 0.8552(4) 0.3948(2) 0.0346(12) Uani 1 1 d . . . . .
H21 H -0.004602 0.892327 0.430942 0.042 Uiso 1 1 calc R U . . .
C22 C 0.1047(4) 0.7544(4) 0.4001(2) 0.0281(11) Uani 1 1 d . . . . .
C23 C 0.1267(4) 0.6963(4) 0.4625(2) 0.0251(11) Uani 1 1 d . . . . .
C24 C 0.0775(4) 0.7346(4) 0.5236(2) 0.0287(11) Uani 1 1 d . . . . .
H24 H 0.034263 0.800815 0.522292 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0864(4) 0.6839(4) 0.5861(2) 0.0270(11) Uani 1 1 d . . . . .
C26 C 0.1447(4) 0.5841(4) 0.5859(2) 0.0265(11) Uani 1 1 d . . . . .
H26 H 0.146652 0.542223 0.625711 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2002(4) 0.5451(4) 0.5279(2) 0.0246(10) Uani 1 1 d . . . . .
C28 C 0.1957(4) 0.6011(4) 0.4673(2) 0.0244(11) Uani 1 1 d . . . . .
C29 C 0.3987(4) 0.1765(4) 0.5724(2) 0.0303(11) Uani 1 1 d . . . . .
C31 C 0.2999(5) 0.0671(4) 0.5314(3) 0.0532(15) Uani 1 1 d . . . . .
H31A H 0.313494 0.054486 0.481647 0.080 Uiso 1 1 calc R U . . .
H31B H 0.210555 0.080815 0.532961 0.080 Uiso 1 1 calc R U . . .
H31C H 0.313098 -0.003250 0.553600 0.080 Uiso 1 1 calc R U . . .
C32 C 0.3712(6) 0.1937(5) 0.6492(3) 0.0676(19) Uani 1 1 d . . . . .
H32A H 0.385467 0.123743 0.671490 0.101 Uiso 1 1 calc R U . . .
H32B H 0.280397 0.204362 0.648719 0.101 Uiso 1 1 calc R U . . .
H32C H 0.430256 0.264117 0.676310 0.101 Uiso 1 1 calc R U . . .
C33 C 0.0416(4) 0.7416(4) 0.6522(2) 0.0309(11) Uani 1 1 d . . . . .
C34 C 0.1486(4) 0.8465(4) 0.6880(2) 0.0386(13) Uani 1 1 d . . . . .
H34A H 0.230677 0.818095 0.700810 0.058 Uiso 1 1 calc R U . . .
H34B H 0.122743 0.884100 0.731229 0.058 Uiso 1 1 calc R U . . .
H34C H 0.160755 0.904469 0.655005 0.058 Uiso 1 1 calc R U . . .
C35 C -0.0836(4) 0.7894(4) 0.6329(2) 0.0388(13) Uani 1 1 d . . . . .
H35A H -0.066580 0.854446 0.604944 0.058 Uiso 1 1 calc R U . . .
H35B H -0.114114 0.818855 0.676564 0.058 Uiso 1 1 calc R U . . .
H35C H -0.150829 0.725833 0.604593 0.058 Uiso 1 1 calc R U . . .
C36 C 0.0187(5) 0.6563(4) 0.7053(3) 0.0491(15) Uani 1 1 d . . . . .
H36A H -0.044075 0.585528 0.681673 0.074 Uiso 1 1 calc R U . . .
H36B H -0.016085 0.694900 0.744979 0.074 Uiso 1 1 calc R U . . .
H36C H 0.101614 0.633139 0.723465 0.074 Uiso 1 1 calc R U . . .
C37 C 0.5688(4) 0.4571(4) 0.1451(2) 0.0262(11) Uani 1 1 d . . . . .
C38 C 0.5217(4) 0.3939(4) 0.0769(2) 0.0289(11) Uani 1 1 d . . . . .
C39 C 0.6102(4) 0.3756(4) 0.0305(2) 0.0319(12) Uani 1 1 d . . . . .
H39 H 0.578432 0.333255 -0.016041 0.038 Uiso 1 1 calc R U . . .
C40 C 0.7419(4) 0.4171(4) 0.0504(2) 0.0314(12) Uani 1 1 d . . . . .
C41 C 0.7872(4) 0.4807(4) 0.1174(2) 0.0265(11) Uani 1 1 d . . . . .
H41 H 0.878327 0.509584 0.131395 0.032 Uiso 1 1 calc R U . . .
C42 C 0.7027(4) 0.5035(4) 0.1648(2) 0.0288(11) Uani 1 1 d . . . . .
C43 C 0.3784(4) 0.3416(4) 0.0535(2) 0.0390(13) Uani 1 1 d . . . . .
H43A H 0.365164 0.297736 0.005123 0.059 Uiso 1 1 calc R U . . .
H43B H 0.327252 0.405663 0.053735 0.059 Uiso 1 1 calc R U . . .
H43C H 0.349730 0.287655 0.086267 0.059 Uiso 1 1 calc R U . . .
C44 C 0.8353(4) 0.3951(4) -0.0009(2) 0.0390(13) Uani 1 1 d . . . . .
H44A H 0.823843 0.309824 -0.017433 0.059 Uiso 1 1 calc R U . . .
H44B H 0.925455 0.424399 0.023358 0.059 Uiso 1 1 calc R U . . .
H44C H 0.817304 0.436952 -0.041830 0.059 Uiso 1 1 calc R U . . .
C45 C 0.7597(4) 0.5789(4) 0.2364(2) 0.0370(12) Uani 1 1 d . . . . .
H45A H 0.855269 0.595911 0.241335 0.055 Uiso 1 1 calc R U . . .
H45B H 0.734369 0.535973 0.274907 0.055 Uiso 1 1 calc R U . . .
H45C H 0.726238 0.653657 0.239184 0.055 Uiso 1 1 calc R U . . .
C46 C 0.1245(4) 0.9094(4) 0.1909(2) 0.0255(11) Uani 1 1 d . . . . .
C47 C 0.0230(4) 0.8948(4) 0.1335(2) 0.0289(11) Uani 1 1 d . . . . .
C48 C -0.0023(4) 0.9912(4) 0.1010(2) 0.0345(12) Uani 1 1 d . . . . .
H48 H -0.072695 0.980335 0.062303 0.041 Uiso 1 1 calc R U . . .
C49 C 0.0721(5) 1.1033(4) 0.1233(2) 0.0334(12) Uani 1 1 d . . . . .
C50 C 0.1747(4) 1.1156(4) 0.1783(2) 0.0323(12) Uani 1 1 d . . . . .
H50 H 0.228855 1.191213 0.193238 0.039 Uiso 1 1 calc R U . . .
C51 C -0.0648(4) 0.7745(4) 0.1090(2) 0.0382(13) Uani 1 1 d . . . . .
H51A H -0.130414 0.779989 0.068256 0.057 Uiso 1 1 calc R U . . .
H51B H -0.108673 0.750122 0.148140 0.057 Uiso 1 1 calc R U . . .
H51C H -0.011840 0.715836 0.094777 0.057 Uiso 1 1 calc R U . . .
C52 C 0.0378(5) 1.2076(4) 0.0900(3) 0.0490(14) Uani 1 1 d . . . . .
H52A H -0.024779 1.242612 0.115328 0.073 Uiso 1 1 calc R U . . .
H52B H -0.001307 1.181473 0.039800 0.073 Uiso 1 1 calc R U . . .
H52C H 0.117136 1.266893 0.092913 0.073 Uiso 1 1 calc R U . . .
N1 N 0.2660(3) 0.5479(3) 0.42063(18) 0.0244(9) Uani 1 1 d . . . . .
H1 H 0.276666 0.567793 0.378589 0.029 Uiso 1 1 calc R U . . .
N2 N 0.4130(3) 0.4451(3) 0.31169(18) 0.0272(9) Uani 1 1 d . . . . .
N3 N 0.1474(3) 0.7233(3) 0.34013(18) 0.0270(9) Uani 1 1 d . . . . .
C53 C 0.2020(4) 1.0208(4) 0.2129(2) 0.0318(12) Uani 1 1 d . . . . .
C54 C 0.3149(4) 1.0409(4) 0.2747(3) 0.0422(13) Uani 1 1 d . . . . .
H54A H 0.280658 1.042854 0.319786 0.063 Uiso 1 1 calc R U . . .
H54B H 0.372231 1.116591 0.274290 0.063 Uiso 1 1 calc R U . . .
H54C H 0.364654 0.976205 0.269914 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5338(5) 0.1493(5) 0.5723(3) 0.0528(15) Uani 1 1 d . . . . .
H30A H 0.550070 0.136074 0.523113 0.079 Uiso 1 1 calc R U . . .
H30B H 0.541259 0.077873 0.594476 0.079 Uiso 1 1 calc R U . . .
H30C H 0.598171 0.216338 0.599380 0.079 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
C1 N1 1.382(5) . ?
C1 C2 1.405(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.393(6) . ?
C2 C27 1.441(5) . ?
C3 C4 1.374(5) . ?
C4 C5 1.401(6) . ?
C4 C29 1.533(6) . ?
C5 C6 1.393(6) . ?
C6 C7 1.456(6) . ?
C7 N2 1.308(5) . ?
C7 C8 1.463(5) . ?
C8 C9 1.336(5) . ?
C9 C10 1.447(6) . ?
C10 C11 1.367(6) . ?
C10 N2 1.413(5) . ?
C11 C12 1.466(6) . ?
C11 C37 1.480(5) . ?
C12 C17 1.391(6) . ?
C12 C13 1.394(6) . ?
C13 C14 1.377(5) . ?
C14 C15 1.391(6) . ?
C15 C16 1.401(6) . ?
C15 C18 1.465(6) . ?
C16 C17 1.365(6) . ?
C18 C19 1.353(6) . ?
C18 C46 1.480(6) . ?
C19 N3 1.415(5) . ?
C19 C20 1.462(6) . ?
C20 C21 1.333(6) . ?
C21 C22 1.476(6) . ?
C22 N3 1.322(5) . ?
C22 C23 1.447(6) . ?
C23 C24 1.395(6) . ?
C23 C28 1.414(6) . ?
C24 C25 1.392(6) . ?
C25 C26 1.388(6) . ?
C25 C33 1.528(6) . ?
C26 C27 1.386(5) . ?
C27 C28 1.393(6) . ?
C28 N1 1.385(5) . ?
C29 C30 1.501(6) . ?
C29 C32 1.532(6) . ?
C29 C31 1.549(7) . ?
C33 C36 1.513(6) . ?
C33 C35 1.521(6) . ?
C33 C34 1.531(6) . ?
C37 C38 1.397(6) . ?
C37 C42 1.402(6) . ?
C38 C39 1.397(6) . ?
C38 C43 1.512(6) . ?
C39 C40 1.372(6) . ?
C40 C41 1.377(6) . ?
C40 C44 1.512(6) . ?
C41 C42 1.389(5) . ?
C42 C45 1.520(6) . ?
C46 C53 1.390(6) . ?
C46 C47 1.391(6) . ?
C47 C48 1.382(6) . ?
C47 C51 1.519(6) . ?
C48 C49 1.384(6) . ?
C49 C50 1.372(6) . ?
C49 C52 1.497(6) . ?
C50 C53 1.392(6) . ?
C53 C54 1.518(6) . ?

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
N1 C1 C2 108.5(3) . . ?
N1 C1 C6 131.9(4) . . ?
C2 C1 C6 119.5(4) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C27 132.1(4) . . ?
C1 C2 C27 106.7(4) . . ?
C4 C3 C2 120.6(4) . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C29 122.6(4) . . ?
C5 C4 C29 119.8(4) . . ?
C6 C5 C4 124.6(4) . . ?
C5 C6 C1 116.4(4) . . ?
C5 C6 C7 119.3(4) . . ?
C1 C6 C7 124.3(4) . . ?
N2 C7 C6 123.3(4) . . ?
N2 C7 C8 111.7(4) . . ?
C6 C7 C8 125.0(4) . . ?
C9 C8 C7 106.4(4) . . ?
C8 C9 C10 107.1(4) . . ?
C11 C10 N2 124.1(4) . . ?
C11 C10 C9 127.1(4) . . ?
N2 C10 C9 108.7(4) . . ?
C10 C11 C12 117.7(4) . . ?
C10 C11 C37 120.2(4) . . ?
C12 C11 C37 122.0(4) . . ?
C17 C12 C13 118.2(4) . . ?
C17 C12 C11 121.7(4) . . ?
C13 C12 C11 119.6(4) . . ?
C14 C13 C12 120.3(4) . . ?
C13 C14 C15 120.3(4) . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 C18 119.4(4) . . ?
C16 C15 C18 121.3(4) . . ?
C17 C16 C15 119.6(4) . . ?
C16 C17 C12 121.5(4) . . ?
C19 C18 C15 117.9(4) . . ?
C19 C18 C46 119.6(4) . . ?
C15 C18 C46 122.3(4) . . ?
C18 C19 N3 124.3(4) . . ?
C18 C19 C20 126.4(4) . . ?
N3 C19 C20 109.1(4) . . ?
C21 C20 C19 106.9(4) . . ?
C20 C21 C22 106.8(4) . . ?
N3 C22 C23 123.2(4) . . ?
N3 C22 C21 111.4(4) . . ?
C23 C22 C21 125.4(4) . . ?
C24 C23 C28 115.9(4) . . ?
C24 C23 C22 119.3(4) . . ?
C28 C23 C22 124.8(4) . . ?
C25 C24 C23 125.5(4) . . ?
C26 C25 C24 116.4(4) . . ?
C26 C25 C33 122.8(4) . . ?
C24 C25 C33 120.7(4) . . ?
C27 C26 C25 120.5(4) . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 C2 131.2(4) . . ?
C28 C27 C2 106.9(4) . . ?
N1 C28 C27 108.8(4) . . ?
N1 C28 C23 131.6(4) . . ?
C27 C28 C23 119.6(4) . . ?
C30 C29 C4 112.5(4) . . ?
C30 C29 C32 109.7(4) . . ?
C4 C29 C32 112.0(4) . . ?
C30 C29 C31 107.8(4) . . ?
C4 C29 C31 107.3(4) . . ?
C32 C29 C31 107.3(4) . . ?
C36 C33 C35 108.3(4) . . ?
C36 C33 C25 112.2(4) . . ?
C35 C33 C25 111.6(4) . . ?
C36 C33 C34 108.8(4) . . ?
C35 C33 C34 107.8(4) . . ?
C25 C33 C34 108.0(4) . . ?
C38 C37 C42 119.6(4) . . ?
C38 C37 C11 119.3(4) . . ?
C42 C37 C11 121.1(4) . . ?
C39 C38 C37 119.0(4) . . ?
C39 C38 C43 119.5(4) . . ?
C37 C38 C43 121.5(4) . . ?
C40 C39 C38 121.6(4) . . ?
C39 C40 C41 119.0(4) . . ?
C39 C40 C44 120.4(4) . . ?
C41 C40 C44 120.6(4) . . ?
C40 C41 C42 121.5(4) . . ?
C41 C42 C37 119.2(4) . . ?
C41 C42 C45 118.2(4) . . ?
C37 C42 C45 122.5(4) . . ?
C53 C46 C47 119.0(4) . . ?
C53 C46 C18 121.1(4) . . ?
C47 C46 C18 119.8(4) . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 C51 119.7(4) . . ?
C46 C47 C51 120.2(4) . . ?
C47 C48 C49 121.7(4) . . ?
C50 C49 C48 117.7(4) . . ?
C50 C49 C52 121.7(5) . . ?
C48 C49 C52 120.6(4) . . ?
C49 C50 C53 122.1(5) . . ?
C1 N1 C28 108.9(3) . . ?
C7 N2 C10 106.1(3) . . ?
C22 N3 C19 105.8(3) . . ?
C46 C53 C50 119.4(4) . . ?
C46 C53 C54 121.0(4) . . ?
C50 C53 C54 119.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 176.1(4) . . . . ?
C6 C1 C2 C3 -3.6(6) . . . . ?
N1 C1 C2 C27 -3.6(5) . . . . ?
C6 C1 C2 C27 176.8(4) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C27 C2 C3 C4 -179.6(4) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C2 C3 C4 C29 -172.8(4) . . . . ?
C3 C4 C5 C6 -2.5(7) . . . . ?
C29 C4 C5 C6 172.6(4) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C4 C5 C6 C7 -177.9(4) . . . . ?
N1 C1 C6 C5 -176.4(4) . . . . ?
C2 C1 C6 C5 3.2(6) . . . . ?
N1 C1 C6 C7 1.2(7) . . . . ?
C2 C1 C6 C7 -179.2(4) . . . . ?
C5 C6 C7 N2 169.0(4) . . . . ?
C1 C6 C7 N2 -8.6(7) . . . . ?
C5 C6 C7 C8 -10.5(6) . . . . ?
C1 C6 C7 C8 172.0(4) . . . . ?
N2 C7 C8 C9 0.1(5) . . . . ?
C6 C7 C8 C9 179.6(4) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 177.4(4) . . . . ?
C8 C9 C10 N2 0.6(5) . . . . ?
N2 C10 C11 C12 -6.8(7) . . . . ?
C9 C10 C11 C12 176.9(4) . . . . ?
N2 C10 C11 C37 170.1(4) . . . . ?
C9 C10 C11 C37 -6.3(7) . . . . ?
C10 C11 C12 C17 130.1(5) . . . . ?
C37 C11 C12 C17 -46.7(6) . . . . ?
C10 C11 C12 C13 -42.2(6) . . . . ?
C37 C11 C12 C13 141.0(4) . . . . ?
C17 C12 C13 C14 -9.2(6) . . . . ?
C11 C12 C13 C14 163.4(4) . . . . ?
C12 C13 C14 C15 0.3(6) . . . . ?
C13 C14 C15 C16 9.0(6) . . . . ?
C13 C14 C15 C18 -163.8(4) . . . . ?
C14 C15 C16 C17 -9.3(6) . . . . ?
C18 C15 C16 C17 163.4(4) . . . . ?
C15 C16 C17 C12 0.3(7) . . . . ?
C13 C12 C17 C16 8.9(6) . . . . ?
C11 C12 C17 C16 -163.5(4) . . . . ?
C14 C15 C18 C19 43.9(6) . . . . ?
C16 C15 C18 C19 -128.7(5) . . . . ?
C14 C15 C18 C46 -142.2(4) . . . . ?
C16 C15 C18 C46 45.2(6) . . . . ?
C15 C18 C19 N3 6.3(7) . . . . ?
C46 C18 C19 N3 -167.8(4) . . . . ?
C15 C18 C19 C20 -179.1(4) . . . . ?
C46 C18 C19 C20 6.8(7) . . . . ?
C18 C19 C20 C21 -174.2(4) . . . . ?
N3 C19 C20 C21 1.1(5) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C21 C22 N3 -0.5(5) . . . . ?
C20 C21 C22 C23 178.6(4) . . . . ?
N3 C22 C23 C24 -179.7(4) . . . . ?
C21 C22 C23 C24 1.3(7) . . . . ?
N3 C22 C23 C28 0.2(7) . . . . ?
C21 C22 C23 C28 -178.8(4) . . . . ?
C28 C23 C24 C25 -2.8(7) . . . . ?
C22 C23 C24 C25 177.1(4) . . . . ?
C23 C24 C25 C26 -2.7(7) . . . . ?
C23 C24 C25 C33 173.5(4) . . . . ?
C24 C25 C26 C27 5.3(6) . . . . ?
C33 C25 C26 C27 -170.8(4) . . . . ?
C25 C26 C27 C28 -2.3(7) . . . . ?
C25 C26 C27 C2 175.1(4) . . . . ?
C3 C2 C27 C26 6.0(8) . . . . ?
C1 C2 C27 C26 -174.4(4) . . . . ?
C3 C2 C27 C28 -176.3(5) . . . . ?
C1 C2 C27 C28 3.3(5) . . . . ?
C26 C27 C28 N1 176.1(4) . . . . ?
C2 C27 C28 N1 -1.8(5) . . . . ?
C26 C27 C28 C23 -3.5(6) . . . . ?
C2 C27 C28 C23 178.5(4) . . . . ?
C24 C23 C28 N1 -173.7(4) . . . . ?
C22 C23 C28 N1 6.4(7) . . . . ?
C24 C23 C28 C27 5.8(6) . . . . ?
C22 C23 C28 C27 -174.1(4) . . . . ?
C3 C4 C29 C30 -143.4(4) . . . . ?
C5 C4 C29 C30 41.8(6) . . . . ?
C3 C4 C29 C32 -19.4(6) . . . . ?
C5 C4 C29 C32 165.9(4) . . . . ?
C3 C4 C29 C31 98.2(5) . . . . ?
C5 C4 C29 C31 -76.6(5) . . . . ?
C26 C25 C33 C36 -22.1(6) . . . . ?
C24 C25 C33 C36 161.9(4) . . . . ?
C26 C25 C33 C35 -143.9(4) . . . . ?
C24 C25 C33 C35 40.1(6) . . . . ?
C26 C25 C33 C34 97.7(5) . . . . ?
C24 C25 C33 C34 -78.2(5) . . . . ?
C10 C11 C37 C38 113.1(5) . . . . ?
C12 C11 C37 C38 -70.2(6) . . . . ?
C10 C11 C37 C42 -66.8(6) . . . . ?
C12 C11 C37 C42 109.9(5) . . . . ?
C42 C37 C38 C39 1.7(6) . . . . ?
C11 C37 C38 C39 -178.1(4) . . . . ?
C42 C37 C38 C43 179.6(4) . . . . ?
C11 C37 C38 C43 -0.2(6) . . . . ?
C37 C38 C39 C40 0.6(7) . . . . ?
C43 C38 C39 C40 -177.4(4) . . . . ?
C38 C39 C40 C41 -1.4(7) . . . . ?
C38 C39 C40 C44 179.6(4) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C44 C40 C41 C42 179.0(4) . . . . ?
C40 C41 C42 C37 2.3(6) . . . . ?
C40 C41 C42 C45 -177.3(4) . . . . ?
C38 C37 C42 C41 -3.1(6) . . . . ?
C11 C37 C42 C41 176.7(4) . . . . ?
C38 C37 C42 C45 176.4(4) . . . . ?
C11 C37 C42 C45 -3.7(7) . . . . ?
C19 C18 C46 C53 73.1(6) . . . . ?
C15 C18 C46 C53 -100.7(5) . . . . ?
C19 C18 C46 C47 -105.1(5) . . . . ?
C15 C18 C46 C47 81.1(5) . . . . ?
C53 C46 C47 C48 -2.3(6) . . . . ?
C18 C46 C47 C48 175.9(4) . . . . ?
C53 C46 C47 C51 -179.0(4) . . . . ?
C18 C46 C47 C51 -0.7(6) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C51 C47 C48 C49 177.6(4) . . . . ?
C47 C48 C49 C50 1.3(7) . . . . ?
C47 C48 C49 C52 -176.4(4) . . . . ?
C48 C49 C50 C53 -2.2(7) . . . . ?
C52 C49 C50 C53 175.5(4) . . . . ?
C2 C1 N1 C28 2.5(5) . . . . ?
C6 C1 N1 C28 -177.9(4) . . . . ?
C27 C28 N1 C1 -0.4(5) . . . . ?
C23 C28 N1 C1 179.2(4) . . . . ?
C6 C7 N2 C10 -179.3(4) . . . . ?
C8 C7 N2 C10 0.3(5) . . . . ?
C11 C10 N2 C7 -177.4(4) . . . . ?
C9 C10 N2 C7 -0.5(5) . . . . ?
C23 C22 N3 C19 -178.0(4) . . . . ?
C21 C22 N3 C19 1.2(5) . . . . ?
C18 C19 N3 C22 174.0(4) . . . . ?
C20 C19 N3 C22 -1.4(5) . . . . ?
C47 C46 C53 C50 1.5(6) . . . . ?
C18 C46 C53 C50 -176.8(4) . . . . ?
C47 C46 C53 C54 -179.2(4) . . . . ?
C18 C46 C53 C54 2.5(6) . . . . ?
C49 C50 C53 C46 0.9(7) . . . . ?
C49 C50 C53 C54 -178.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 N2 0.88 2.54 3.008(5) 114.4 . yes
N1 H1 N3 0.88 2.53 3.004(5) 114.3 . yes
N1 H1 N2 0.88 2.54 3.008(5) 114.4 . yes
N1 H1 N3 0.88 2.53 3.004(5) 114.3 . yes

_refine_diff_density_max         0.390
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.062


# start Validation Reply Form
_vrf_RINTA01_1                   
;
PROBLEM:  The value of Rint is greater than 0.18         
RESPONSE: The diffraction peak intensity was very weak and
the quality of crystal was not very good, even re-crystalisation 
also did not improve the results.
;
_vrf_PLAT020_1                   
;
PROBLEM:  The value of Rint is greater than 0.12        
RESPONSE: The diffraction peak intensity was very weak and
the quality of crystal was not very good, even re-crystalisation 
also did not improve the results.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_1-Hg
_database_code_depnum_ccdc_archive 'CCDC 2350794'
loop_
_audit_author_name
_audit_author_address
'Sabapathi Gokulnath'
;Indian Institute for Science Education and Research Thiruvananthapuram
India
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-06-10 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         'C54 H52 Cl Hg N3, 2(C H Cl3)'
_chemical_formula_sum            'C56 H54 Cl7 Hg N3'
_chemical_formula_weight         1217.76

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   43.456(10)
_cell_length_b                   43.456(10)
_cell_length_c                   14.847(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24281(13)
_cell_formula_units_Z            18
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4011
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      18.46

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      1.487
_exptl_crystal_density_method    NONE
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             10980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.238
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            57481
_diffrn_reflns_av_unetI/netI     0.1861
_diffrn_reflns_av_R_equivalents  0.2144
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         0.937
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6494
_reflns_number_gt                3473
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Br uker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1544P)²+151.8255P] 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         9494
_refine_ls_number_parameters     614
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.2334
_refine_ls_R_factor_gt           0.0926
_refine_ls_wR_factor_ref         0.3426
_refine_ls_wR_factor_gt          0.2415
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.004
_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
C1 C 0.8736(4) 0.8720(4) 0.2199(12) 0.075(4) Uani 1 1 d . . . . .
C2 C 0.8704(5) 0.8868(5) 0.1394(12) 0.088(5) Uani 1 1 d . . . . .
H2 H 0.891020 0.904716 0.109842 0.105 Uiso 1 1 calc R U . . .
C3 C 0.8378(5) 0.8752(5) 0.1037(12) 0.089(5) Uani 1 1 d . U . . .
C4 C 0.8091(5) 0.8498(5) 0.1486(13) 0.089(5) Uani 1 1 d . . . . .
H4 H 0.786435 0.842449 0.122665 0.107 Uiso 1 1 calc R U . . .
C5 C 0.8095(4) 0.8342(4) 0.2259(13) 0.085(5) Uani 1 1 d . . . . .
C6 C 0.7770(4) 0.8083(4) 0.2658(14) 0.087(5) Uani 1 1 d . . . . .
C7 C 0.7414(5) 0.7931(6) 0.2302(14) 0.112(6) Uani 1 1 d . . . . .
H7 H 0.735396 0.799157 0.173885 0.134 Uiso 1 1 calc R U . . .
C8 C 0.7191(5) 0.7703(6) 0.2859(16) 0.125(7) Uani 1 1 d . . . . .
H8 H 0.694107 0.756839 0.277945 0.150 Uiso 1 1 calc R U . . .
C9 C 0.7381(5) 0.7685(5) 0.3613(15) 0.116(7) Uani 1 1 d . U . . .
C10 C 0.7259(5) 0.7512(6) 0.4365(16) 0.133(8) Uani 1 1 d . U . . .
C11 C 0.7502(5) 0.7558(6) 0.5125(18) 0.136(8) Uani 1 1 d . . . . .
C12 C 0.7507(5) 0.7284(5) 0.5581(18) 0.146(10) Uani 1 1 d . . . . .
H12 H 0.730779 0.705178 0.553333 0.175 Uiso 1 1 calc R U . . .
C13 C 0.7790(5) 0.7335(5) 0.6103(12) 0.118(7) Uani 1 1 d . U . . .
H13 H 0.778009 0.714431 0.643764 0.141 Uiso 1 1 calc R U . . .
C14 C 0.8103(6) 0.7686(7) 0.6132(15) 0.149(10) Uani 1 1 d . U . . .
C15 C 0.8062(6) 0.8008(7) 0.5883(14) 0.143(9) Uani 1 1 d . . . . .
H15 H 0.822383 0.824280 0.607525 0.171 Uiso 1 1 calc R U . A 2
C16 C 0.7776(6) 0.7926(5) 0.5371(15) 0.116(6) Uani 1 1 d . . . . .
H16 H 0.774725 0.811592 0.515362 0.139 Uiso 1 1 calc R U . B 2
C17 C 0.8437(6) 0.7728(6) 0.6420(15) 0.135(8) Uani 1 1 d . . . . .
C18 C 0.8731(6) 0.7941(5) 0.5959(13) 0.112(7) Uani 1 1 d . . . . .
C19 C 0.9095(5) 0.8076(5) 0.6194(13) 0.094(5) Uani 1 1 d . . . . .
H19 H 0.918023 0.801322 0.671139 0.113 Uiso 1 1 calc R U . . .
C20 C 0.9289(5) 0.8301(4) 0.5566(13) 0.095(5) Uani 1 1 d . . . . .
H20 H 0.954149 0.842535 0.553596 0.115 Uiso 1 1 calc R U . . .
C21 C 0.9043(5) 0.8327(4) 0.4901(12) 0.083(5) Uani 1 1 d . . . . .
C22 C 0.9154(4) 0.8552(4) 0.4109(11) 0.077(4) Uani 1 1 d . . . . .
C23 C 0.9512(4) 0.8796(4) 0.3945(12) 0.078(4) Uani 1 1 d . . . . .
H23 H 0.967922 0.880988 0.437890 0.094 Uiso 1 1 calc R U . . .
C24 C 0.9641(4) 0.9014(4) 0.3229(12) 0.077(4) Uani 1 1 d . . . . .
C25 C 0.9398(4) 0.9003(4) 0.2621(12) 0.079(4) Uani 1 1 d . . . . .
H25 H 0.948185 0.915234 0.210629 0.094 Uiso 1 1 calc R U . . .
C26 C 0.9038(5) 0.8785(4) 0.2727(10) 0.072(4) Uani 1 1 d . . . . .
C27 C 0.8916(4) 0.8557(4) 0.3464(12) 0.085(5) Uani 1 1 d . . . . .
C28 C 0.8437(4) 0.8459(4) 0.2639(11) 0.071(4) Uani 1 1 d . . . . .
C29 C 0.8336(5) 0.8911(6) 0.0109(12) 0.111(5) Uani 1 1 d . U . . .
C30 C 0.7965(6) 0.8721(8) -0.0266(14) 0.186(12) Uani 1 1 d . U . . .
H30A H 0.789185 0.847149 -0.037401 0.280 Uiso 1 1 calc R U . . .
H30B H 0.780234 0.873610 0.016491 0.280 Uiso 1 1 calc R U . . .
H30C H 0.795963 0.883304 -0.083509 0.280 Uiso 1 1 calc R U . . .
C31 C 0.8456(7) 0.9288(6) 0.0280(17) 0.164(9) Uani 1 1 d . U . . .
H31A H 0.869815 0.940533 0.052405 0.246 Uiso 1 1 calc R U . . .
H31B H 0.845390 0.940358 -0.028488 0.246 Uiso 1 1 calc R U . . .
H31C H 0.829660 0.930665 0.071513 0.246 Uiso 1 1 calc R U . . .
C32 C 0.8568(8) 0.8863(8) -0.0590(15) 0.186(12) Uani 1 1 d . U . . .
H32A H 0.847870 0.860850 -0.068320 0.279 Uiso 1 1 calc R U . . .
H32B H 0.855932 0.897147 -0.116089 0.279 Uiso 1 1 calc R U . . .
H32C H 0.881364 0.897678 -0.037408 0.279 Uiso 1 1 calc R U . . .
C33 C 0.6879(5) 0.7208(6) 0.4458(16) 0.126(8) Uani 1 1 d . U . . .
C34 C 0.6756(6) 0.6892(8) 0.3978(19) 0.163(10) Uani 1 1 d . U . . .
C35 C 0.6407(7) 0.6624(8) 0.4112(17) 0.158(10) Uani 1 1 d . . . . .
H35 H 0.632488 0.640211 0.382003 0.190 Uiso 1 1 calc R U . . .
C36 C 0.6185(6) 0.6667(7) 0.463(2) 0.140(9) Uani 1 1 d . U . . .
C37 C 0.6296(6) 0.6976(6) 0.5139(16) 0.137(8) Uani 1 1 d . U . . .
H37 H 0.613505 0.699634 0.553548 0.164 Uiso 1 1 calc R U . . .
C38 C 0.6649(8) 0.7257(7) 0.5057(19) 0.144(8) Uani 1 1 d . U . . .
C39 C 0.6987(7) 0.6826(9) 0.331(2) 0.25(2) Uani 1 1 d . U . . .
H39A H 0.722488 0.703643 0.328633 0.378 Uiso 0.5 1 calc R U P . .
H39B H 0.700481 0.662049 0.350766 0.378 Uiso 0.5 1 calc R U P . .
H39C H 0.687853 0.677984 0.271061 0.378 Uiso 0.5 1 calc R U P . .
H39D H 0.684726 0.658808 0.305007 0.378 Uiso 0.5 1 calc R U P . .
H39E H 0.706734 0.700402 0.282874 0.378 Uiso 0.5 1 calc R U P . .
H39F H 0.719362 0.684467 0.362579 0.378 Uiso 0.5 1 calc R U P . .
C40 C 0.5787(6) 0.6358(6) 0.488(2) 0.221(15) Uani 1 1 d . . . . .
H40A H 0.567631 0.645690 0.527453 0.331 Uiso 0.5 1 calc R U P . .
H40B H 0.564643 0.626564 0.433126 0.331 Uiso 0.5 1 calc R U P . .
H40C H 0.579764 0.616559 0.519765 0.331 Uiso 0.5 1 calc R U P . .
H40D H 0.573727 0.613518 0.459443 0.331 Uiso 0.5 1 calc R U P . .
H40E H 0.576716 0.632645 0.553769 0.331 Uiso 0.5 1 calc R U P . .
H40F H 0.561595 0.642650 0.467131 0.331 Uiso 0.5 1 calc R U P . .
C41 C 0.6782(7) 0.7607(7) 0.5515(18) 0.170(10) Uani 1 1 d . U . . .
H41A H 0.703354 0.776278 0.536789 0.254 Uiso 0.5 1 calc R U P . .
H41B H 0.664498 0.771671 0.530837 0.254 Uiso 0.5 1 calc R U P . .
H41C H 0.675505 0.757095 0.616777 0.254 Uiso 0.5 1 calc R U P . .
H41D H 0.658884 0.760418 0.586147 0.254 Uiso 0.5 1 calc R U P . .
H41E H 0.697740 0.765025 0.592099 0.254 Uiso 0.5 1 calc R U P . .
H41F H 0.686733 0.779601 0.506158 0.254 Uiso 0.5 1 calc R U P . .
C42 C 0.8450(6) 0.7530(6) 0.7249(18) 0.121(7) Uani 1 1 d . U . . .
C43 C 0.8556(8) 0.7260(7) 0.712(2) 0.161(10) Uani 1 1 d . U . . .
C44 C 0.8569(7) 0.7087(6) 0.791(3) 0.171(12) Uani 1 1 d . U . . .
H44 H 0.864220 0.691496 0.786086 0.205 Uiso 1 1 calc R U . . .
C45 C 0.8475(10) 0.7158(10) 0.878(3) 0.201(17) Uani 1 1 d . U . . .
C46 C 0.8401(8) 0.7414(8) 0.882(3) 0.198(16) Uani 1 1 d . U . . .
H46 H 0.836159 0.748375 0.940025 0.237 Uiso 1 1 calc R U . . .
C47 C 0.8375(6) 0.7591(7) 0.8056(19) 0.139(8) Uani 1 1 d . U . . .
C48 C 0.8649(7) 0.7161(7) 0.622(2) 0.196(13) Uani 1 1 d . . . . .
H48A H 0.862806 0.730407 0.574094 0.294 Uiso 0.5 1 calc R U P . .
H48B H 0.889372 0.720519 0.623935 0.294 Uiso 0.5 1 calc R U P . .
H48C H 0.848611 0.690816 0.609843 0.294 Uiso 0.5 1 calc R U P . .
H48D H 0.871054 0.697421 0.631154 0.294 Uiso 0.5 1 calc R U P . .
H48E H 0.844488 0.707309 0.581313 0.294 Uiso 0.5 1 calc R U P . .
H48F H 0.885248 0.737012 0.595405 0.294 Uiso 0.5 1 calc R U P . .
C49 C 0.8469(9) 0.6971(7) 0.958(2) 0.242(18) Uani 1 1 d . . . . .
H49A H 0.853080 0.678876 0.942850 0.363 Uiso 0.5 1 calc R U P . .
H49B H 0.864162 0.713819 1.001359 0.363 Uiso 0.5 1 calc R U P . .
H49C H 0.823072 0.685739 0.984517 0.363 Uiso 0.5 1 calc R U P . .
H49D H 0.840463 0.706747 1.009633 0.363 Uiso 0.5 1 calc R U P . .
H49E H 0.829381 0.671804 0.951125 0.363 Uiso 0.5 1 calc R U P . .
H49F H 0.870471 0.699883 0.967967 0.363 Uiso 0.5 1 calc R U P . .
C50 C 0.8290(6) 0.7887(6) 0.822(2) 0.174(11) Uani 1 1 d . U . . .
H50A H 0.824027 0.789597 0.885560 0.261 Uiso 0.5 1 calc R U P . .
H50B H 0.849326 0.811531 0.803295 0.261 Uiso 0.5 1 calc R U P . .
H50C H 0.808113 0.784083 0.785860 0.261 Uiso 0.5 1 calc R U P . .
H50D H 0.830283 0.800543 0.764250 0.261 Uiso 0.5 1 calc R U P . .
H50E H 0.804985 0.778610 0.846515 0.261 Uiso 0.5 1 calc R U P . .
H50F H 0.846198 0.806058 0.863950 0.261 Uiso 0.5 1 calc R U P . .
C51 C 1.0039(4) 0.9251(4) 0.3097(12) 0.086(5) Uani 1 1 d . U . . .
C52 C 1.0142(4) 0.9499(5) 0.2260(13) 0.113(6) Uani 1 1 d . U . . .
H52A H 1.040181 0.964269 0.221878 0.170 Uiso 1 1 calc R U . . .
H52B H 1.004892 0.935435 0.171439 0.170 Uiso 1 1 calc R U . . .
H52C H 1.004163 0.965526 0.232011 0.170 Uiso 1 1 calc R U . . .
C53 C 1.0212(5) 0.9025(6) 0.2946(15) 0.132(7) Uani 1 1 d . U . . .
H53A H 1.046835 0.918051 0.286133 0.198 Uiso 1 1 calc R U . . .
H53B H 1.016920 0.887239 0.347084 0.198 Uiso 1 1 calc R U . . .
H53C H 1.010972 0.887783 0.240852 0.198 Uiso 1 1 calc R U . . .
C54 C 1.0199(5) 0.9490(5) 0.3949(14) 0.125(7) Uani 1 1 d . . . . .
H54A H 1.045633 0.964432 0.386981 0.187 Uiso 1 1 calc R U . . .
H54B H 1.008871 0.963721 0.403110 0.187 Uiso 1 1 calc R U . . .
H54C H 1.015387 0.933983 0.448039 0.187 Uiso 1 1 calc R U . . .
C55 C 0.4564(17) 0.5537(12) 0.389(2) 0.39(4) Uani 1 1 d . . . . .
H55 H 0.430964 0.535636 0.400696 0.473 Uiso 1 1 calc R U . . .
C56 C 0.5882(8) 0.7128(9) 0.815(2) 0.87(13) Uani 1 1 d D U . . .
H56 H 0.583227 0.702398 0.877401 1.042 Uiso 1 1 calc R U . . .
Cl1 Cl 0.7982(3) 0.7252(3) 0.3945(14) 0.396(10) Uani 1 1 d . U . . .
Cl2 Cl 0.4761(5) 0.5555(5) 0.2812(13) 0.375(8) Uani 1 1 d . U . . .
Cl3 Cl 0.4704(7) 0.5975(6) 0.3990(13) 0.408(10) Uani 1 1 d . . . . .
Cl4 Cl 0.4950(5) 0.5508(5) 0.4534(11) 0.365(8) Uani 1 1 d . . . . .
Cl5 Cl 0.6298(7) 0.7517(11) 0.815(3) 0.87(3) Uani 1 1 d D U . . .
Cl6 Cl 0.5876(11) 0.6815(9) 0.7399(18) 0.73(3) Uani 1 1 d D . . . .
Cl7 Cl 0.5552(6) 0.7226(7) 0.785(2) 0.65(3) Uani 1 1 d D . . . .
Hg1 Hg 0.82515(2) 0.78512(2) 0.39401(6) 0.0955(5) Uani 0.840(2) 1 d . U P C 1
Hg1' Hg 0.82341(11) 0.81169(12) 0.4650(3) 0.095(2) Uani 0.160(2) 1 d . . P C 2
N1 N 0.8533(3) 0.8357(4) 0.3429(10) 0.090(4) Uani 1 1 d . . . . .
N2 N 0.8718(4) 0.8114(4) 0.5138(10) 0.096(4) Uani 1 1 d . . . . .
N3 N 0.7739(4) 0.7921(4) 0.3462(12) 0.104(4) Uani 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 C28 1.39(2) . ?
C1 C2 1.39(2) . ?
C1 C26 1.43(2) . ?
C2 C3 1.35(2) . ?
C3 C4 1.36(2) . ?
C3 C29 1.59(2) . ?
C4 C5 1.34(2) . ?
C5 C6 1.42(2) . ?
C5 C28 1.42(2) . ?
C6 N3 1.36(2) . ?
C6 C7 1.44(2) . ?
C7 C8 1.28(2) . ?
C8 C9 1.41(3) . ?
C9 C10 1.30(3) . ?
C9 N3 1.39(2) . ?
C10 C11 1.49(3) . ?
C10 C33 1.52(3) . ?
C11 C12 1.38(3) . ?
C11 C16 1.49(3) . ?
C12 C13 1.37(2) . ?
C13 C14 1.45(2) . ?
C14 C17 1.44(3) . ?
C14 C15 1.54(3) . ?
C14 Hg1' 2.76(2) . ?
C15 C16 1.34(3) . ?
C15 Hg1' 1.95(2) . ?
C16 Hg1' 2.04(2) . ?
C17 C18 1.33(3) . ?
C17 C42 1.52(3) . ?
C18 C19 1.43(2) . ?
C18 N2 1.45(2) . ?
C19 C20 1.31(2) . ?
C20 C21 1.50(2) . ?
C21 N2 1.291(19) . ?
C21 C22 1.45(2) . ?
C22 C23 1.40(2) . ?
C22 C27 1.42(2) . ?
C23 C24 1.35(2) . ?
C24 C25 1.37(2) . ?
C24 C51 1.52(2) . ?
C25 C26 1.37(2) . ?
C26 C27 1.39(2) . ?
C27 N1 1.443(19) . ?
C28 N1 1.389(18) . ?
C29 C31 1.47(3) . ?
C29 C30 1.50(3) . ?
C29 C32 1.53(3) . ?
C33 C34 1.40(3) . ?
C33 C38 1.43(3) . ?
C34 C35 1.39(3) . ?
C34 C39 1.53(3) . ?
C35 C36 1.31(3) . ?
C36 C37 1.41(3) . ?
C36 C40 1.62(3) . ?
C37 C38 1.41(3) . ?
C38 C41 1.49(3) . ?
C42 C47 1.30(3) . ?
C42 C43 1.47(4) . ?
C43 C44 1.41(4) . ?
C43 C48 1.52(4) . ?
C44 C45 1.44(5) . ?
C45 C46 1.31(5) . ?
C45 C49 1.43(3) . ?
C46 C47 1.41(4) . ?
C47 C50 1.53(3) . ?
C51 C53 1.52(2) . ?
C51 C52 1.56(2) . ?
C51 C54 1.56(2) . ?
C55 Cl3 1.69(5) . ?
C55 Cl2 1.80(5) . ?
C55 Cl4 1.99(6) . ?
C56 Cl7 1.748(15) . ?
C56 Cl6 1.752(15) . ?
C56 Cl5 1.753(16) . ?
Cl1 Hg1 2.258(10) . ?
Hg1 N1 2.054(14) . ?
Hg1 N3 2.496(15) . ?
Hg1 N2 2.502(13) . ?
Hg1' N1 2.170(15) . ?
Hg1' N2 2.229(15) . ?
Hg1' N3 2.575(17) . ?

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 C1 C2 121.0(15) . . ?
C28 C1 C26 107.0(15) . . ?
C2 C1 C26 132.1(16) . . ?
C3 C2 C1 119.3(17) . . ?
C2 C3 C4 118.4(17) . . ?
C2 C3 C29 120.3(18) . . ?
C4 C3 C29 121.3(16) . . ?
C5 C4 C3 126.3(17) . . ?
C4 C5 C6 119.8(18) . . ?
C4 C5 C28 115.9(16) . . ?
C6 C5 C28 124.3(18) . . ?
N3 C6 C5 125.3(16) . . ?
N3 C6 C7 106.2(17) . . ?
C5 C6 C7 128(2) . . ?
C8 C7 C6 109.7(19) . . ?
C7 C8 C9 108.6(19) . . ?
C10 C9 N3 123(2) . . ?
C10 C9 C8 129(2) . . ?
N3 C9 C8 107.5(19) . . ?
C9 C10 C11 121.2(18) . . ?
C9 C10 C33 122(2) . . ?
C11 C10 C33 116(2) . . ?
C12 C11 C16 117(2) . . ?
C12 C11 C10 125(2) . . ?
C16 C11 C10 117(2) . . ?
C13 C12 C11 122.6(18) . . ?
C12 C13 C14 118.7(19) . . ?
C17 C14 C13 120(2) . . ?
C17 C14 C15 122(2) . . ?
C13 C14 C15 118(2) . . ?
C17 C14 Hg1' 107.4(14) . . ?
C13 C14 Hg1' 117.2(14) . . ?
C15 C14 Hg1' 43.2(10) . . ?
C16 C15 C14 114(2) . . ?
C16 C15 Hg1' 74.0(13) . . ?
C14 C15 Hg1' 104.0(18) . . ?
C15 C16 C11 124(2) . . ?
C15 C16 Hg1' 66.7(12) . . ?
C11 C16 Hg1' 113.7(15) . . ?
C18 C17 C14 120(2) . . ?
C18 C17 C42 121(2) . . ?
C14 C17 C42 119(2) . . ?
C17 C18 C19 130(2) . . ?
C17 C18 N2 121(2) . . ?
C19 C18 N2 108.5(16) . . ?
C20 C19 C18 107.5(17) . . ?
C19 C20 C21 107.8(16) . . ?
N2 C21 C22 125.6(16) . . ?
N2 C21 C20 109.4(15) . . ?
C22 C21 C20 125.0(16) . . ?
C23 C22 C27 114.5(15) . . ?
C23 C22 C21 121.6(15) . . ?
C27 C22 C21 123.8(16) . . ?
C24 C23 C22 125.9(15) . . ?
C23 C24 C25 116.8(15) . . ?
C23 C24 C51 120.8(15) . . ?
C25 C24 C51 122.4(16) . . ?
C24 C25 C26 122.7(16) . . ?
C25 C26 C27 118.7(15) . . ?
C25 C26 C1 133.5(16) . . ?
C27 C26 C1 107.8(15) . . ?
C26 C27 C22 121.3(16) . . ?
C26 C27 N1 108.3(15) . . ?
C22 C27 N1 130.3(17) . . ?
C1 C28 N1 110.6(14) . . ?
C1 C28 C5 119.1(15) . . ?
N1 C28 C5 130.3(16) . . ?
C31 C29 C30 111(2) . . ?
C31 C29 C32 112(2) . . ?
C30 C29 C32 105.8(19) . . ?
C31 C29 C3 106.2(16) . . ?
C30 C29 C3 114.0(17) . . ?
C32 C29 C3 107.6(17) . . ?
C34 C33 C38 121(2) . . ?
C34 C33 C10 122(2) . . ?
C38 C33 C10 118(2) . . ?
C35 C34 C33 118(3) . . ?
C35 C34 C39 119(3) . . ?
C33 C34 C39 123(2) . . ?
C36 C35 C34 123(3) . . ?
C35 C36 C37 122(2) . . ?
C35 C36 C40 125(3) . . ?
C37 C36 C40 112(3) . . ?
C36 C37 C38 119(3) . . ?
C37 C38 C33 118(3) . . ?
C37 C38 C41 123(3) . . ?
C33 C38 C41 119(3) . . ?
C47 C42 C43 119(3) . . ?
C47 C42 C17 123(3) . . ?
C43 C42 C17 118(3) . . ?
C44 C43 C42 116(3) . . ?
C44 C43 C48 119(3) . . ?
C42 C43 C48 125(3) . . ?
C43 C44 C45 123(3) . . ?
C46 C45 C49 120(5) . . ?
C46 C45 C44 117(3) . . ?
C49 C45 C44 123(5) . . ?
C45 C46 C47 123(4) . . ?
C42 C47 C46 122(3) . . ?
C42 C47 C50 120(3) . . ?
C46 C47 C50 117(3) . . ?
C24 C51 C53 110.1(14) . . ?
C24 C51 C52 114.1(13) . . ?
C53 C51 C52 105.3(15) . . ?
C24 C51 C54 108.9(14) . . ?
C53 C51 C54 110.4(15) . . ?
C52 C51 C54 107.9(15) . . ?
Cl3 C55 Cl2 98(2) . . ?
Cl3 C55 Cl4 101(2) . . ?
Cl2 C55 Cl4 92(4) . . ?
Cl7 C56 Cl6 109.3(13) . . ?
Cl7 C56 Cl5 109.9(13) . . ?
Cl6 C56 Cl5 110.9(14) . . ?
N1 Hg1 Cl1 157.4(6) . . ?
N1 Hg1 N3 81.7(5) . . ?
Cl1 Hg1 N3 99.2(5) . . ?
N1 Hg1 N2 82.0(5) . . ?
Cl1 Hg1 N2 111.0(6) . . ?
N3 Hg1 N2 135.7(5) . . ?
C15 Hg1' C16 39.3(8) . . ?
C15 Hg1' N1 165.6(8) . . ?
C16 Hg1' N1 149.7(8) . . ?
C15 Hg1' N2 86.7(9) . . ?
C16 Hg1' N2 124.0(8) . . ?
N1 Hg1' N2 86.2(6) . . ?
C15 Hg1' N3 114.0(8) . . ?
C16 Hg1' N3 75.0(8) . . ?
N1 Hg1' N3 77.8(5) . . ?
N2 Hg1' N3 148.7(6) . . ?
C15 Hg1' C14 32.8(10) . . ?
C16 Hg1' C14 58.4(8) . . ?
N1 Hg1' C14 149.8(8) . . ?
N2 Hg1' C14 67.2(7) . . ?
N3 Hg1' C14 117.8(6) . . ?
C28 N1 C27 106.2(14) . . ?
C28 N1 Hg1 122.7(10) . . ?
C27 N1 Hg1 121.4(12) . . ?
C28 N1 Hg1' 131.0(11) . . ?
C27 N1 Hg1' 119.5(12) . . ?
C21 N2 C18 106.8(15) . . ?
C21 N2 Hg1' 127.1(12) . . ?
C18 N2 Hg1' 123.9(14) . . ?
C21 N2 Hg1 118.6(12) . . ?
C18 N2 Hg1 126.5(11) . . ?
C6 N3 C9 108.0(17) . . ?
C6 N3 Hg1 116.8(10) . . ?
C9 N3 Hg1 127.1(14) . . ?
C6 N3 Hg1' 125.4(11) . . ?
C9 N3 Hg1' 125.2(14) . . ?

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
C55 H55 Cl7 1.00 2.76 3.56(6) 137.2 14_456 yes
C55 H55 Cl7 1.00 2.76 3.56(6) 137.2 14_456 yes

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.124



# start Validation Reply Form
_vrf_RINTA01_1-Hg                
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The diffraction peak intensity was very weak and 
the quality of crystal was not very good, even re-crystalisation 
also did not improve the results.
;
_vrf_PLAT020_1-Hg                
;
PROBLEM:  The value of Rint is greater than 0.12        
RESPONSE: The diffraction peak intensity was very weak and 
the quality of crystal was not very good, even re-crystalisation 
also did not improve the results.
;
# end Validation Reply Form



