# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_hgcl
_database_code_depnum_ccdc_archive 'CCDC 1847387'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C45 H31 Cl Hg N4, C8 H10'
_chemical_formula_sum            'C53 H41 Cl Hg N4'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         969.94

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'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   41.823(2)
_cell_length_b                   41.823(2)
_cell_length_c                   9.8448(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17220.5(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9436
_cell_measurement_theta_min      3.194
_cell_measurement_theta_max      26.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             7744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.679
_shelx_estimated_absorpt_T_min   0.359
_shelx_estimated_absorpt_T_max   0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            166179
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8812
_reflns_number_gt                7705
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0409P)²+257.2729P] 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         8812
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.005
_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
Hg Hg 0.40262(2) 0.95974(2) 0.97521(3) 0.01931(9) Uani 1 1 d . . . . .
Cl Cl 0.41865(4) 0.96554(4) 1.20758(17) 0.0269(3) Uani 1 1 d . . . . .
N1 N 0.34596(11) 0.96427(11) 0.9463(5) 0.0180(11) Uani 1 1 d . . . . .
N2 N 0.39508(11) 0.92703(12) 0.8042(5) 0.0185(11) Uani 1 1 d . . . . .
N3 N 0.44230(11) 0.98080(11) 0.8264(5) 0.0167(10) Uani 1 1 d . . . . .
N4 N 0.41350(12) 1.04901(12) 1.1072(5) 0.0195(11) Uani 1 1 d . . . . .
C1 C 0.32590(14) 0.98549(14) 1.0140(6) 0.0187(13) Uani 1 1 d . . . . .
C2 C 0.29508(14) 0.97037(15) 1.0315(7) 0.0219(13) Uani 1 1 d . . . . .
H2A H 0.2767 0.9798 1.0721 0.026 Uiso 1 1 calc R U . . .
C3 C 0.29699(14) 0.94063(14) 0.9799(7) 0.0206(13) Uani 1 1 d . . . . .
H3A H 0.2805 0.9250 0.9801 0.025 Uiso 1 1 calc R U . . .
C4 C 0.32880(14) 0.93681(14) 0.9242(7) 0.0190(13) Uani 1 1 d . . . . .
C5 C 0.33996(14) 0.90946(14) 0.8546(7) 0.0182(13) Uani 1 1 d . . . . .
C6 C 0.37019(14) 0.90611(14) 0.7934(6) 0.0191(13) Uani 1 1 d . . . . .
C7 C 0.37896(15) 0.88128(15) 0.6975(7) 0.0251(15) Uani 1 1 d . . . . .
H7A H 0.3658 0.8639 0.6704 0.030 Uiso 1 1 calc R U . . .
C8 C 0.40856(15) 0.88702(15) 0.6538(7) 0.0256(15) Uani 1 1 d . . . . .
H8A H 0.4204 0.8745 0.5908 0.031 Uiso 1 1 calc R U . . .
C9 C 0.41930(15) 0.91620(14) 0.7212(7) 0.0210(13) Uani 1 1 d . . . . .
C10 C 0.44849(14) 0.93141(14) 0.6909(6) 0.0185(13) Uani 1 1 d . . . . .
C11 C 0.45832(14) 0.96202(14) 0.7367(6) 0.0186(12) Uani 1 1 d . . . . .
C12 C 0.48675(14) 0.97839(15) 0.6895(7) 0.0207(13) Uani 1 1 d . . . . .
H12A H 0.5019 0.9704 0.6261 0.025 Uiso 1 1 calc R U . . .
C13 C 0.48777(14) 1.00702(15) 0.7522(7) 0.0217(14) Uani 1 1 d . . . . .
H13A H 0.5037 1.0230 0.7417 0.026 Uiso 1 1 calc R U . . .
C14 C 0.45965(13) 1.00870(14) 0.8392(6) 0.0182(12) Uani 1 1 d . . . . .
C15 C 0.45033(13) 1.03465(13) 0.9175(6) 0.0169(12) Uani 1 1 d . . . . .
C16 C 0.41913(14) 1.03531(14) 0.9793(7) 0.0185(12) Uani 1 1 d . . . . .
C17 C 0.38997(14) 1.02263(14) 0.9359(7) 0.0174(13) Uani 1 1 d . . . . .
H17A H 0.3862(13) 1.0156(13) 0.848(7) 0.005(14) Uiso 1 1 d . . . . .
C18 C 0.36711(14) 1.02767(13) 1.0397(6) 0.0182(12) Uani 1 1 d . . . . .
C19 C 0.38298(14) 1.04445(14) 1.1411(7) 0.0193(13) Uani 1 1 d . . . . .
H19A H 0.3734 1.0517 1.2231 0.023 Uiso 1 1 calc R U . . .
C20 C 0.33551(14) 1.01539(14) 1.0606(6) 0.0180(13) Uani 1 1 d . . . . .
C21 C 0.31775(13) 0.88193(14) 0.8354(6) 0.0178(12) Uani 1 1 d . . . . .
C22 C 0.28866(15) 0.88563(15) 0.7654(7) 0.0257(15) Uani 1 1 d . . . . .
H22A H 0.2826 0.9062 0.7333 0.031 Uiso 1 1 calc R U . . .
C23 C 0.26874(15) 0.85969(16) 0.7426(8) 0.0284(16) Uani 1 1 d . . . . .
H23A H 0.2492 0.8626 0.6946 0.034 Uiso 1 1 calc R U . . .
C24 C 0.27704(16) 0.82986(15) 0.7889(7) 0.0274(15) Uani 1 1 d . . . . .
H24A H 0.2631 0.8122 0.7742 0.033 Uiso 1 1 calc R U . . .
C25 C 0.30555(15) 0.82546(15) 0.8568(7) 0.0238(14) Uani 1 1 d . . . . .
H25A H 0.3115 0.8048 0.8875 0.029 Uiso 1 1 calc R U . . .
C26 C 0.32550(15) 0.85142(15) 0.8801(7) 0.0224(14) Uani 1 1 d . . . . .
H26A H 0.3450 0.8482 0.9280 0.027 Uiso 1 1 calc R U . . .
C27 C 0.47109(14) 0.91393(14) 0.5997(6) 0.0184(13) Uani 1 1 d . . . . .
C28 C 0.46896(18) 0.91661(18) 0.4620(8) 0.0347(17) Uani 1 1 d . . . . .
H28A H 0.4529 0.9298 0.4236 0.042 Uiso 1 1 calc R U . . .
C29 C 0.48998(19) 0.90032(18) 0.3764(8) 0.0368(18) Uani 1 1 d . . . . .
H29A H 0.4880 0.9024 0.2806 0.044 Uiso 1 1 calc R U . . .
C30 C 0.51340(18) 0.88134(17) 0.4301(8) 0.0364(18) Uani 1 1 d . . . . .
H30A H 0.5276 0.8700 0.3723 0.044 Uiso 1 1 calc R U . . .
C31 C 0.5161(2) 0.8789(2) 0.5670(9) 0.053(2) Uani 1 1 d . . . . .
H31A H 0.5326 0.8661 0.6046 0.064 Uiso 1 1 calc R U . . .
C32 C 0.4952(2) 0.8947(2) 0.6528(8) 0.044(2) Uani 1 1 d . . . . .
H32A H 0.4973 0.8924 0.7483 0.053 Uiso 1 1 calc R U . . .
C33 C 0.47101(14) 1.06275(14) 0.9357(6) 0.0179(12) Uani 1 1 d . . . . .
C34 C 0.50349(14) 1.06037(14) 0.9666(7) 0.0191(13) Uani 1 1 d . . . . .
H34A H 0.5132 1.0399 0.9743 0.023 Uiso 1 1 calc R U . . .
C35 C 0.52166(14) 1.08780(14) 0.9861(7) 0.0198(13) Uani 1 1 d . . . . .
H35A H 0.5437 1.0860 1.0081 0.024 Uiso 1 1 calc R U . . .
C36 C 0.50787(15) 1.11766(15) 0.9737(7) 0.0239(14) Uani 1 1 d . . . . .
H36A H 0.5205 1.1363 0.9865 0.029 Uiso 1 1 calc R U . . .
C37 C 0.47556(14) 1.12066(14) 0.9426(6) 0.0204(13) Uani 1 1 d . . . . .
H37A H 0.4661 1.1412 0.9348 0.024 Uiso 1 1 calc R U . . .
C38 C 0.45735(14) 1.09338(14) 0.9232(7) 0.0181(12) Uani 1 1 d . . . . .
H38A H 0.4353 1.0954 0.9011 0.022 Uiso 1 1 calc R U . . .
C39 C 0.31515(13) 1.03514(14) 1.1491(7) 0.0200(13) Uani 1 1 d . . . . .
C40 C 0.31455(14) 1.06833(15) 1.1287(8) 0.0262(15) Uani 1 1 d . . . . .
H40A H 0.3247 1.0771 1.0507 0.031 Uiso 1 1 calc R U . . .
C41 C 0.29956(16) 1.08854(17) 1.2198(9) 0.0344(17) Uani 1 1 d . . . . .
H41A H 0.2995 1.1110 1.2043 0.041 Uiso 1 1 calc R U . . .
C42 C 0.28472(15) 1.07614(17) 1.3331(8) 0.0335(17) Uani 1 1 d . . . . .
H42A H 0.2750 1.0900 1.3972 0.040 Uiso 1 1 calc R U . . .
C43 C 0.28405(15) 1.04312(18) 1.3536(7) 0.0287(16) Uani 1 1 d . . . . .
H43A H 0.2732 1.0345 1.4300 0.034 Uiso 1 1 calc R U . . .
C44 C 0.29922(14) 1.02277(16) 1.2626(7) 0.0254(14) Uani 1 1 d . . . . .
H44A H 0.2988 1.0003 1.2774 0.030 Uiso 1 1 calc R U . . .
C45 C 0.43734(16) 1.06075(19) 1.2045(7) 0.0329(17) Uani 1 1 d . . . . .
H45A H 0.4582 1.0624 1.1596 0.049 Uiso 1 1 calc R U . . .
H45B H 0.4309 1.0818 1.2380 0.049 Uiso 1 1 calc R U . . .
H45C H 0.4389 1.0458 1.2810 0.049 Uiso 1 1 calc R U . . .
C46 C 0.4302(3) 0.8383(2) 0.2575(12) 0.066(3) Uani 1 1 d . . . . .
H46A H 0.4284 0.8456 0.3486 0.079 Uiso 1 1 calc R U . . .
C47 C 0.4115(2) 0.85266(19) 0.1593(11) 0.052(2) Uani 1 1 d . . . . .
C48 C 0.4155(2) 0.8427(2) 0.0273(12) 0.058(3) Uani 1 1 d . . . . .
H48A H 0.4037 0.8526 -0.0435 0.069 Uiso 1 1 calc R U . . .
C49 C 0.4368(2) 0.8180(3) -0.0032(13) 0.065(3) Uani 1 1 d . . . . .
C50 C 0.4540(2) 0.8041(3) 0.0994(16) 0.075(4) Uani 1 1 d . . . . .
H50A H 0.4682 0.7871 0.0790 0.090 Uiso 1 1 calc R U . . .
C51 C 0.4510(3) 0.8143(3) 0.2300(16) 0.077(4) Uani 1 1 d . . . . .
C52 C 0.3888(3) 0.8793(2) 0.1923(14) 0.081(4) Uani 1 1 d . . . . .
H52A H 0.3890 0.8832 0.2904 0.122 Uiso 1 1 calc R U . . .
H52B H 0.3955 0.8987 0.1444 0.122 Uiso 1 1 calc R U . . .
H52C H 0.3672 0.8733 0.1636 0.122 Uiso 1 1 calc R U . . .
C53 C 0.4672(5) 0.8004(6) 0.354(3) 0.108(7) Uani 0.579(16) 1 d . . P A 1
H53A H 0.4817 0.7832 0.3261 0.162 Uiso 0.579(16) 1 calc R U P A 1
H53B H 0.4793 0.8171 0.4006 0.162 Uiso 0.579(16) 1 calc R U P A 1
H53C H 0.4509 0.7917 0.4156 0.162 Uiso 0.579(16) 1 calc R U P A 1
C53' C 0.4418(7) 0.8123(8) -0.156(4) 0.108(7) Uani 0.421(16) 1 d . . P A 2
H53D H 0.4264 0.8251 -0.2074 0.162 Uiso 0.421(16) 1 calc R U P A 2
H53E H 0.4636 0.8185 -0.1811 0.162 Uiso 0.421(16) 1 calc R U P A 2
H53F H 0.4385 0.7896 -0.1761 0.162 Uiso 0.421(16) 1 calc R U P A 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
Hg N2 2.192(5) . ?
Hg N3 2.383(5) . ?
Hg N1 2.394(5) . ?
Hg Cl 2.3962(16) . ?
Hg C17 2.711(6) . ?
N1 C4 1.372(7) . ?
N1 C1 1.391(8) . ?
N2 C6 1.364(7) . ?
N2 C9 1.378(8) . ?
N3 C11 1.358(8) . ?
N3 C14 1.380(7) . ?
N4 C19 1.333(8) . ?
N4 C16 1.404(8) . ?
N4 C45 1.467(8) . ?
C1 C20 1.392(8) . ?
C1 C2 1.446(8) . ?
C2 C3 1.346(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.448(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.413(8) . ?
C5 C6 1.407(8) . ?
C5 C21 1.492(8) . ?
C6 C7 1.451(9) . ?
C7 C8 1.332(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.460(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.408(9) . ?
C10 C11 1.418(8) . ?
C10 C27 1.495(8) . ?
C11 C12 1.449(8) . ?
C12 C13 1.348(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.456(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(8) . ?
C15 C16 1.440(8) . ?
C15 C33 1.470(8) . ?
C16 C17 1.397(8) . ?
C17 C18 1.415(9) . ?
C17 H17A 0.93(6) . ?
C18 C19 1.389(9) . ?
C18 C20 1.432(8) . ?
C19 H19A 0.9500 . ?
C20 C39 1.471(8) . ?
C21 C26 1.388(8) . ?
C21 C22 1.407(9) . ?
C22 C23 1.386(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.373(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(9) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.363(10) . ?
C27 C32 1.392(9) . ?
C28 C29 1.396(10) . ?
C28 H28A 0.9500 . ?
C29 C30 1.368(11) . ?
C29 H29A 0.9500 . ?
C30 C31 1.355(12) . ?
C30 H30A 0.9500 . ?
C31 C32 1.382(10) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.396(8) . ?
C33 C38 1.408(8) . ?
C34 C35 1.389(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.391(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.385(8) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.400(9) . ?
C39 C40 1.403(9) . ?
C40 C41 1.383(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.378(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.396(10) . ?
C42 H42A 0.9500 . ?
C43 C44 1.389(9) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.357(16) . ?
C46 C47 1.380(14) . ?
C46 H46A 0.9500 . ?
C47 C48 1.376(15) . ?
C47 C52 1.498(14) . ?
C48 C49 1.394(15) . ?
C48 H48A 0.9500 . ?
C49 C50 1.369(17) . ?
C49 C53' 1.54(4) . ?
C50 C51 1.360(18) . ?
C50 H50A 0.9500 . ?
C51 C53 1.51(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53' H53D 0.9800 . ?
C53' H53E 0.9800 . ?
C53' H53F 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
N2 Hg N3 81.87(17) . . ?
N2 Hg N1 79.38(17) . . ?
N3 Hg N1 125.95(17) . . ?
N2 Hg Cl 146.78(15) . . ?
N3 Hg Cl 110.78(13) . . ?
N1 Hg Cl 112.49(13) . . ?
N2 Hg C17 117.9(2) . . ?
N3 Hg C17 71.90(17) . . ?
N1 Hg C17 73.33(17) . . ?
Cl Hg C17 95.32(15) . . ?
C4 N1 C1 107.1(5) . . ?
C4 N1 Hg 118.1(4) . . ?
C1 N1 Hg 126.2(4) . . ?
C6 N2 C9 107.7(5) . . ?
C6 N2 Hg 124.8(4) . . ?
C9 N2 Hg 123.7(4) . . ?
C11 N3 C14 106.8(5) . . ?
C11 N3 Hg 122.0(4) . . ?
C14 N3 Hg 128.5(4) . . ?
C19 N4 C16 109.1(5) . . ?
C19 N4 C45 122.4(5) . . ?
C16 N4 C45 127.5(5) . . ?
C20 C1 N1 123.8(5) . . ?
C20 C1 C2 127.7(6) . . ?
N1 C1 C2 108.4(5) . . ?
C3 C2 C1 107.9(5) . . ?
C3 C2 H2A 126.1 . . ?
C1 C2 H2A 126.1 . . ?
C2 C3 C4 107.4(5) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
N1 C4 C5 125.6(5) . . ?
N1 C4 C3 109.2(5) . . ?
C5 C4 C3 125.2(5) . . ?
C6 C5 C4 125.8(5) . . ?
C6 C5 C21 115.4(5) . . ?
C4 C5 C21 118.7(5) . . ?
N2 C6 C5 126.0(5) . . ?
N2 C6 C7 108.5(5) . . ?
C5 C6 C7 125.2(5) . . ?
C8 C7 C6 108.4(5) . . ?
C8 C7 H7A 125.8 . . ?
C6 C7 H7A 125.8 . . ?
C7 C8 C9 106.9(6) . . ?
C7 C8 H8A 126.6 . . ?
C9 C8 H8A 126.6 . . ?
N2 C9 C10 127.9(6) . . ?
N2 C9 C8 108.6(5) . . ?
C10 C9 C8 123.2(6) . . ?
C9 C10 C11 126.3(6) . . ?
C9 C10 C27 117.0(5) . . ?
C11 C10 C27 116.7(5) . . ?
N3 C11 C10 125.8(5) . . ?
N3 C11 C12 109.9(5) . . ?
C10 C11 C12 124.3(6) . . ?
C13 C12 C11 107.4(5) . . ?
C13 C12 H12A 126.3 . . ?
C11 C12 H12A 126.3 . . ?
C12 C13 C14 106.6(5) . . ?
C12 C13 H13A 126.7 . . ?
C14 C13 H13A 126.7 . . ?
N3 C14 C15 124.4(5) . . ?
N3 C14 C13 109.3(5) . . ?
C15 C14 C13 126.3(5) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 C33 121.9(5) . . ?
C16 C15 C33 117.8(5) . . ?
N4 C16 C17 106.5(5) . . ?
N4 C16 C15 122.6(5) . . ?
C17 C16 C15 130.9(6) . . ?
C16 C17 C18 108.2(6) . . ?
C16 C17 Hg 98.9(4) . . ?
C18 C17 Hg 100.0(4) . . ?
C16 C17 H17A 124(4) . . ?
C18 C17 H17A 127(4) . . ?
Hg C17 H17A 82(3) . . ?
C19 C18 C17 105.7(5) . . ?
C19 C18 C20 121.2(6) . . ?
C17 C18 C20 132.4(6) . . ?
N4 C19 C18 110.5(6) . . ?
N4 C19 H19A 124.8 . . ?
C18 C19 H19A 124.8 . . ?
C1 C20 C18 122.8(5) . . ?
C1 C20 C39 122.1(5) . . ?
C18 C20 C39 114.7(5) . . ?
C26 C21 C22 117.3(5) . . ?
C26 C21 C5 121.6(5) . . ?
C22 C21 C5 121.0(5) . . ?
C23 C22 C21 120.9(6) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.4(6) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 120.0(6) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 119.7(6) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C21 C26 C25 121.7(6) . . ?
C21 C26 H26A 119.1 . . ?
C25 C26 H26A 119.1 . . ?
C28 C27 C32 117.9(6) . . ?
C28 C27 C10 121.1(6) . . ?
C32 C27 C10 121.0(6) . . ?
C27 C28 C29 121.3(7) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C30 C29 C28 120.0(7) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 C29 119.1(7) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
C30 C31 C32 121.3(8) . . ?
C30 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C31 C32 C27 120.2(7) . . ?
C31 C32 H32A 119.9 . . ?
C27 C32 H32A 119.9 . . ?
C34 C33 C38 118.6(5) . . ?
C34 C33 C15 122.9(5) . . ?
C38 C33 C15 118.5(5) . . ?
C35 C34 C33 120.2(6) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C36 C35 C34 120.4(6) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 120.4(6) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C38 C37 C36 119.4(6) . . ?
C38 C37 H37A 120.3 . . ?
C36 C37 H37A 120.3 . . ?
C37 C38 C33 120.9(5) . . ?
C37 C38 H38A 119.5 . . ?
C33 C38 H38A 119.5 . . ?
C44 C39 C40 118.1(6) . . ?
C44 C39 C20 122.7(6) . . ?
C40 C39 C20 118.8(6) . . ?
C41 C40 C39 121.4(7) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C42 C41 C40 119.9(7) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 119.9(6) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C44 C43 C42 120.2(7) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C43 C44 C39 120.4(6) . . ?
C43 C44 H44A 119.8 . . ?
C39 C44 H44A 119.8 . . ?
N4 C45 H45A 109.5 . . ?
N4 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 123.0(11) . . ?
C51 C46 H46A 118.5 . . ?
C47 C46 H46A 118.5 . . ?
C48 C47 C46 117.5(10) . . ?
C48 C47 C52 120.5(10) . . ?
C46 C47 C52 122.0(11) . . ?
C47 C48 C49 120.3(10) . . ?
C47 C48 H48A 119.8 . . ?
C49 C48 H48A 119.8 . . ?
C50 C49 C48 119.4(11) . . ?
C50 C49 C53' 125.7(16) . . ?
C48 C49 C53' 114.4(16) . . ?
C51 C50 C49 121.0(11) . . ?
C51 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C46 C51 C50 118.7(11) . . ?
C46 C51 C53 114.3(17) . . ?
C50 C51 C53 127.0(16) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C53' H53D 109.5 . . ?
C49 C53' H53E 109.5 . . ?
H53D C53' H53E 109.5 . . ?
C49 C53' H53F 109.5 . . ?
H53D C53' H53F 109.5 . . ?
H53E C53' H53F 109.5 . . ?

_refine_diff_density_max         0.890
_refine_diff_density_min         -2.811
_refine_diff_density_rms         0.128

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_h-m   I4(1)/a
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_1060210hgi2_sq
_database_code_depnum_ccdc_archive 'CCDC 1847390'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H35 Hg I N4 O2'
_chemical_formula_sum            'C48 H35 Hg I N4 O2'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1027.29

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'
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'
I I -0.4742 1.8119 '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'

_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                   13.8172(7)
_cell_length_b                   14.1312(7)
_cell_length_c                   14.8978(8)
_cell_angle_alpha                101.8626(18)
_cell_angle_beta                 114.2647(17)
_cell_angle_gamma                105.5241(16)
_cell_volume                     2384.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9767
_cell_measurement_theta_min      3.027
_cell_measurement_theta_max      26.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    3.912
_shelx_estimated_absorpt_T_min   0.235
_shelx_estimated_absorpt_T_max   0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            39556
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         26.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9775
_reflns_number_gt                8883
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0478P)²+12.2598P] 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         9775
_refine_ls_number_parameters     516
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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
Hg Hg 0.23717(2) 0.31046(2) 0.43289(2) 0.01947(7) Uani 1 1 d . . . . .
I I 0.02530(3) 0.26691(4) 0.28248(3) 0.04819(13) Uani 1 1 d . . . . .
O1 O 0.0720(5) 0.1099(5) -0.1141(4) 0.0716(17) Uani 1 1 d . . . . .
O2 O 0.2436(5) 0.2528(5) -0.0213(5) 0.0655(15) Uani 1 1 d . . . . .
N1 N 0.3205(3) 0.1856(3) 0.4277(3) 0.0184(8) Uani 1 1 d . . . . .
N2 N 0.3302(3) 0.3346(3) 0.6041(3) 0.0178(8) Uani 1 1 d . . . . .
N3 N 0.3399(3) 0.4958(3) 0.5042(3) 0.0172(8) Uani 1 1 d . . . . .
N4 N 0.2301(4) 0.2707(3) 0.1616(3) 0.0275(9) Uani 1 1 d . U . . .
C1 C 0.3249(4) 0.1303(4) 0.3429(4) 0.0210(10) Uani 1 1 d . . . . .
C2 C 0.3469(4) 0.0390(4) 0.3597(4) 0.0235(10) Uani 1 1 d . . . . .
H2A H 0.3559 -0.0114 0.3141 0.028 Uiso 1 1 calc R U . . .
C3 C 0.3523(4) 0.0389(4) 0.4522(4) 0.0227(10) Uani 1 1 d . . . . .
H3A H 0.3652 -0.0118 0.4837 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3346(4) 0.1310(4) 0.4944(4) 0.0188(9) Uani 1 1 d . . . . .
C5 C 0.3305(4) 0.1582(4) 0.5899(4) 0.0172(9) Uani 1 1 d . . . . .
C6 C 0.3289(4) 0.2523(4) 0.6394(4) 0.0181(9) Uani 1 1 d . . . . .
C7 C 0.3366(4) 0.2826(4) 0.7419(4) 0.0215(10) Uani 1 1 d . . . . .
H7A H 0.3361 0.2398 0.7834 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3446(4) 0.3823(4) 0.7674(4) 0.0225(10) Uani 1 1 d . . . . .
H8A H 0.3511 0.4231 0.8305 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3413(4) 0.4167(4) 0.6808(4) 0.0188(9) Uani 1 1 d . . . . .
C10 C 0.3541(4) 0.5169(4) 0.6791(4) 0.0193(9) Uani 1 1 d . . . . .
C11 C 0.3582(4) 0.5550(4) 0.5980(3) 0.0169(9) Uani 1 1 d . . . . .
C12 C 0.3871(4) 0.6648(4) 0.6067(4) 0.0202(9) Uani 1 1 d . . . . .
H12A H 0.4049 0.7222 0.6651 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3836(4) 0.6693(4) 0.5159(4) 0.0212(10) Uani 1 1 d . . . . .
H13A H 0.3986 0.7306 0.4985 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3527(4) 0.5635(4) 0.4498(4) 0.0183(9) Uani 1 1 d . . . . .
C15 C 0.3352(4) 0.5312(4) 0.3476(4) 0.0176(9) Uani 1 1 d . . . . .
C16 C 0.3169(4) 0.4258(4) 0.2936(4) 0.0169(9) Uani 1 1 d . . . . .
C17 C 0.3580(4) 0.3554(4) 0.3343(4) 0.0167(9) Uani 1 1 d . . . . .
H17A H 0.418(4) 0.376(4) 0.402(4) 0.008(11) Uiso 1 1 d . . . . .
C18 C 0.3033(4) 0.2570(4) 0.2523(4) 0.0199(9) Uani 1 1 d . . . . .
C19 C 0.2386(4) 0.3694(3) 0.1852(3) 0.0158(9) Uani 1 1 d . . . . .
H19A H 0.1983 0.3977 0.1365 0.019 Uiso 1 1 calc R U . . .
C20 C 0.3080(4) 0.1571(4) 0.2546(4) 0.0205(9) Uani 1 1 d . . . . .
C21 C 0.3349(4) 0.0802(4) 0.6449(4) 0.0214(10) Uani 1 1 d . . . . .
C22 C 0.4362(6) 0.0647(5) 0.6949(5) 0.0393(14) Uani 1 1 d . . . . .
H22A H 0.5024 0.1017 0.6918 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4414(7) -0.0045(6) 0.7491(6) 0.0531(19) Uani 1 1 d . . . . .
H23A H 0.5121 -0.0119 0.7856 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3462(7) -0.0616(5) 0.7505(6) 0.0506(19) Uani 1 1 d . . . . .
H24A H 0.3497 -0.1107 0.7855 0.061 Uiso 1 1 calc R U . . .
C25 C 0.2439(7) -0.0482(6) 0.7008(7) 0.0563(19) Uani 1 1 d . . . . .
H25A H 0.1779 -0.0869 0.7033 0.068 Uiso 1 1 calc R U . . .
C26 C 0.2376(6) 0.0222(5) 0.6470(6) 0.0417(15) Uani 1 1 d . . . . .
H26A H 0.1670 0.0303 0.6119 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3700(4) 0.5959(4) 0.7737(4) 0.0194(9) Uani 1 1 d . . . . .
C28 C 0.4676(5) 0.6308(4) 0.8714(4) 0.0277(11) Uani 1 1 d . . . . .
H28A H 0.5261 0.6048 0.8791 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4806(6) 0.7038(5) 0.9588(4) 0.0389(14) Uani 1 1 d . . . . .
H29A H 0.5473 0.7265 1.0258 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3972(6) 0.7430(4) 0.9481(5) 0.0372(14) Uani 1 1 d . . . . .
H30A H 0.4069 0.7936 1.0075 0.045 Uiso 1 1 calc R U . . .
C31 C 0.2997(6) 0.7091(4) 0.8518(5) 0.0352(13) Uani 1 1 d . . . . .
H31A H 0.2417 0.7355 0.8451 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2857(5) 0.6367(4) 0.7644(4) 0.0280(11) Uani 1 1 d . . . . .
H32A H 0.2186 0.6145 0.6978 0.034 Uiso 1 1 calc R U . . .
C33 C 0.3262(4) 0.6019(4) 0.2874(4) 0.0208(10) Uani 1 1 d . . . . .
C34 C 0.2632(5) 0.6642(4) 0.2863(4) 0.0297(11) Uani 1 1 d . . . . .
H34A H 0.2284 0.6656 0.3296 0.036 Uiso 1 1 calc R U . . .
C35 C 0.2507(6) 0.7247(5) 0.2218(6) 0.0445(16) Uani 1 1 d . . . . .
H35A H 0.2078 0.7671 0.2220 0.053 Uiso 1 1 calc R U . . .
C36 C 0.3000(6) 0.7233(5) 0.1583(6) 0.0457(16) Uani 1 1 d . . . . .
H36A H 0.2906 0.7641 0.1144 0.055 Uiso 1 1 calc R U . . .
C37 C 0.3633(6) 0.6623(5) 0.1585(5) 0.0409(14) Uani 1 1 d . . . . .
H37A H 0.3975 0.6613 0.1146 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3772(5) 0.6024(4) 0.2224(4) 0.0259(10) Uani 1 1 d . . . . .
H38A H 0.4215 0.5613 0.2224 0.031 Uiso 1 1 calc R U . . .
C39 C 0.2921(4) 0.0817(4) 0.1595(4) 0.0215(10) Uani 1 1 d . . . . .
C40 C 0.3526(5) 0.1158(4) 0.1085(4) 0.0243(10) Uani 1 1 d . . . . .
H40A H 0.4053 0.1870 0.1365 0.029 Uiso 1 1 calc R U . . .
C41 C 0.3367(5) 0.0474(4) 0.0183(4) 0.0303(12) Uani 1 1 d . . . . .
H41A H 0.3790 0.0710 -0.0150 0.036 Uiso 1 1 calc R U . . .
C42 C 0.2576(5) -0.0574(4) -0.0240(4) 0.0341(13) Uani 1 1 d . . . . .
H42A H 0.2459 -0.1046 -0.0866 0.041 Uiso 1 1 calc R U . . .
C43 C 0.1970(5) -0.0921(4) 0.0245(4) 0.0315(12) Uani 1 1 d . . . . .
H43A H 0.1435 -0.1632 -0.0045 0.038 Uiso 1 1 calc R U . . .
C44 C 0.2137(5) -0.0234(4) 0.1162(4) 0.0266(11) Uani 1 1 d . . . . .
H44A H 0.1718 -0.0478 0.1497 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1336(6) 0.1918(6) 0.0632(5) 0.0498(16) Uani 1 1 d . U . . .
H45A H 0.0637 0.2070 0.0480 0.060 Uiso 1 1 calc R U . . .
H45B H 0.1181 0.1218 0.0700 0.060 Uiso 1 1 calc R U . . .
C46 C 0.1577(6) 0.1898(6) -0.0262(6) 0.0509(17) Uani 1 1 d . . . . .
C47 C 0.0819(11) 0.0989(8) -0.2084(8) 0.054(3) Uani 0.729(12) 1 d . . P A 1
H47A H 0.1467 0.0777 -0.2013 0.065 Uiso 0.729(12) 1 calc R U P A 1
H47B H 0.0968 0.1667 -0.2200 0.065 Uiso 0.729(12) 1 calc R U P A 1
C48 C -0.0285(10) 0.0172(10) -0.2983(9) 0.058(3) Uani 0.729(12) 1 d . . P A 1
H48A H -0.0244 0.0080 -0.3635 0.087 Uiso 0.729(12) 1 calc R U P A 1
H48B H -0.0422 -0.0495 -0.2861 0.087 Uiso 0.729(12) 1 calc R U P A 1
H48C H -0.0919 0.0391 -0.3047 0.087 Uiso 0.729(12) 1 calc R U P A 1
C47' C 0.013(3) 0.091(2) -0.225(2) 0.054(3) Uani 0.271(12) 1 d . . P A 2
H47C H 0.0438 0.1642 -0.2209 0.065 Uiso 0.271(12) 1 calc R U P A 2
H47D H -0.0649 0.0798 -0.2339 0.065 Uiso 0.271(12) 1 calc R U P A 2
C48' C -0.027(3) 0.034(3) -0.347(2) 0.058(3) Uani 0.271(12) 1 d . . P A 2
H48D H -0.0763 0.0633 -0.3905 0.087 Uiso 0.271(12) 1 calc R U P A 2
H48E H 0.0411 0.0449 -0.3556 0.087 Uiso 0.271(12) 1 calc R U P A 2
H48F H -0.0706 -0.0419 -0.3690 0.087 Uiso 0.271(12) 1 calc R U P A 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
Hg N2 2.233(4) . ?
Hg N1 2.356(4) . ?
Hg N3 2.372(4) . ?
Hg I 2.6546(4) . ?
Hg C17 2.679(4) . ?
O1 C46 1.339(9) . ?
O1 C47' 1.44(3) . ?
O1 C47 1.448(11) . ?
O2 C46 1.242(9) . ?
N1 C4 1.364(6) . ?
N1 C1 1.375(6) . ?
N2 C9 1.376(6) . ?
N2 C6 1.370(6) . ?
N3 C11 1.355(6) . ?
N3 C14 1.396(6) . ?
N4 C19 1.326(6) . ?
N4 C18 1.405(6) . ?
N4 C45 1.448(8) . ?
C1 C20 1.388(7) . ?
C1 C2 1.450(6) . ?
C2 C3 1.350(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.453(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.423(6) . ?
C5 C6 1.392(6) . ?
C5 C21 1.503(6) . ?
C6 C7 1.450(6) . ?
C7 C8 1.344(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.457(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(7) . ?
C10 C11 1.434(6) . ?
C10 C27 1.500(6) . ?
C11 C12 1.459(6) . ?
C12 C13 1.349(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.447(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(6) . ?
C15 C16 1.438(6) . ?
C15 C33 1.470(6) . ?
C16 C17 1.395(6) . ?
C16 C19 1.410(6) . ?
C17 C18 1.406(6) . ?
C17 H17A 0.92(5) . ?
C18 C20 1.438(6) . ?
C19 H19A 0.9500 . ?
C20 C39 1.480(6) . ?
C21 C26 1.392(8) . ?
C21 C22 1.391(8) . ?
C22 C23 1.389(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.356(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(11) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(9) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.384(7) . ?
C27 C32 1.402(7) . ?
C28 C29 1.396(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.373(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.373(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.386(7) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(7) . ?
C33 C38 1.412(7) . ?
C34 C35 1.403(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.375(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.382(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.388(7) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.402(7) . ?
C39 C40 1.402(7) . ?
C40 C41 1.377(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.403(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.375(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.392(7) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.497(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 C48 1.482(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47' C48' 1.61(4) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 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
N2 Hg N1 79.64(13) . . ?
N2 Hg N3 80.23(14) . . ?
N1 Hg N3 125.37(14) . . ?
N2 Hg I 139.05(10) . . ?
N1 Hg I 120.35(10) . . ?
N3 Hg I 107.90(9) . . ?
N2 Hg C17 119.62(14) . . ?
N1 Hg C17 74.04(13) . . ?
N3 Hg C17 73.16(13) . . ?
I Hg C17 100.85(10) . . ?
C46 O1 C47' 137.0(14) . . ?
C46 O1 C47 116.6(7) . . ?
C4 N1 C1 107.2(4) . . ?
C4 N1 Hg 122.4(3) . . ?
C1 N1 Hg 126.9(3) . . ?
C9 N2 C6 107.8(4) . . ?
C9 N2 Hg 122.3(3) . . ?
C6 N2 Hg 122.4(3) . . ?
C11 N3 C14 106.7(4) . . ?
C11 N3 Hg 121.5(3) . . ?
C14 N3 Hg 127.9(3) . . ?
C19 N4 C18 109.8(4) . . ?
C19 N4 C45 119.0(5) . . ?
C18 N4 C45 128.9(5) . . ?
N1 C1 C20 125.0(4) . . ?
N1 C1 C2 109.0(4) . . ?
C20 C1 C2 125.9(4) . . ?
C3 C2 C1 107.3(4) . . ?
C3 C2 H2A 126.4 . . ?
C1 C2 H2A 126.4 . . ?
C2 C3 C4 107.0(4) . . ?
C2 C3 H3A 126.5 . . ?
C4 C3 H3A 126.5 . . ?
N1 C4 C5 125.7(4) . . ?
N1 C4 C3 109.5(4) . . ?
C5 C4 C3 124.8(4) . . ?
C6 C5 C4 126.1(4) . . ?
C6 C5 C21 117.3(4) . . ?
C4 C5 C21 116.6(4) . . ?
N2 C6 C5 125.8(4) . . ?
N2 C6 C7 109.0(4) . . ?
C5 C6 C7 125.0(4) . . ?
C8 C7 C6 107.3(4) . . ?
C8 C7 H7A 126.3 . . ?
C6 C7 H7A 126.3 . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 H8A 126.2 . . ?
C9 C8 H8A 126.2 . . ?
N2 C9 C10 126.0(4) . . ?
N2 C9 C8 108.2(4) . . ?
C10 C9 C8 125.7(4) . . ?
C9 C10 C11 127.1(4) . . ?
C9 C10 C27 116.9(4) . . ?
C11 C10 C27 115.9(4) . . ?
N3 C11 C10 125.4(4) . . ?
N3 C11 C12 110.0(4) . . ?
C10 C11 C12 124.5(4) . . ?
C13 C12 C11 106.9(4) . . ?
C13 C12 H12A 126.6 . . ?
C11 C12 H12A 126.6 . . ?
C12 C13 C14 107.5(4) . . ?
C12 C13 H13A 126.3 . . ?
C14 C13 H13A 126.3 . . ?
N3 C14 C15 124.1(4) . . ?
N3 C14 C13 108.9(4) . . ?
C15 C14 C13 126.9(4) . . ?
C14 C15 C16 121.9(4) . . ?
C14 C15 C33 120.9(4) . . ?
C16 C15 C33 117.1(4) . . ?
C17 C16 C19 106.3(4) . . ?
C17 C16 C15 129.7(4) . . ?
C19 C16 C15 123.6(4) . . ?
C16 C17 C18 108.3(4) . . ?
C16 C17 Hg 100.5(3) . . ?
C18 C17 Hg 98.0(3) . . ?
C16 C17 H17A 123(3) . . ?
C18 C17 H17A 128(3) . . ?
Hg C17 H17A 81(3) . . ?
C17 C18 N4 106.0(4) . . ?
C17 C18 C20 130.3(4) . . ?
N4 C18 C20 123.5(4) . . ?
N4 C19 C16 109.4(4) . . ?
N4 C19 H19A 125.3 . . ?
C16 C19 H19A 125.3 . . ?
C1 C20 C18 121.3(4) . . ?
C1 C20 C39 120.2(4) . . ?
C18 C20 C39 118.5(4) . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 C5 120.5(5) . . ?
C22 C21 C5 120.8(5) . . ?
C23 C22 C21 120.7(6) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 120.0(5) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C21 119.8(6) . . ?
C25 C26 H26A 120.1 . . ?
C21 C26 H26A 120.1 . . ?
C28 C27 C32 118.6(5) . . ?
C28 C27 C10 121.2(4) . . ?
C32 C27 C10 120.2(4) . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 120.2(5) . . ?
C29 C30 H30A 119.9 . . ?
C31 C30 H30A 119.9 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C31 C32 C27 120.3(5) . . ?
C31 C32 H32A 119.8 . . ?
C27 C32 H32A 119.8 . . ?
C34 C33 C38 118.0(4) . . ?
C34 C33 C15 122.8(4) . . ?
C38 C33 C15 119.1(4) . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 119.8(5) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C37 C38 C33 120.8(5) . . ?
C37 C38 H38A 119.6 . . ?
C33 C38 H38A 119.6 . . ?
C44 C39 C40 118.7(4) . . ?
C44 C39 C20 121.2(5) . . ?
C40 C39 C20 120.0(4) . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40A 119.6 . . ?
C39 C40 H40A 119.6 . . ?
C40 C41 C42 119.7(5) . . ?
C40 C41 H41A 120.2 . . ?
C42 C41 H41A 120.2 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C42 C43 C44 120.1(5) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C43 C44 C39 120.3(5) . . ?
C43 C44 H44A 119.8 . . ?
C39 C44 H44A 119.8 . . ?
N4 C45 C46 111.2(6) . . ?
N4 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
N4 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
O2 C46 O1 124.1(7) . . ?
O2 C46 C45 125.7(7) . . ?
O1 C46 C45 110.1(6) . . ?
O1 C47 C48 107.6(9) . . ?
O1 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
O1 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C47' C48' 155(3) . . ?
O1 C47' H47C 97.7 . . ?
C48' C47' H47C 97.7 . . ?
O1 C47' H47D 97.7 . . ?
C48' C47' H47D 97.7 . . ?
H47C C47' H47D 103.6 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?

_refine_diff_density_max         3.386
_refine_diff_density_min         -1.846
_refine_diff_density_rms         0.142


_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?




####################################################################### 
# 
# 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_hgi20206_sq
_database_code_depnum_ccdc_archive 'CCDC 1850853'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C53 H37 Hg I N4 O2'
_chemical_formula_sum            'C53 H37 Hg I N4 O2'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         1089.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   31.7147(18)
_cell_length_b                   31.7147(18)
_cell_length_c                   18.7690(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18878(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9128
_cell_measurement_theta_min      2.971
_cell_measurement_theta_max      26.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_F_000             8512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    3.959
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6379
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            176692
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.830
_diffrn_reflns_theta_max         26.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9718
_reflns_number_gt                7198
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0501P)²+109.1530P] 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         9718
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Hg Hg 0.66164(2) 0.74857(2) 0.86316(2) 0.02370(7) Uani 1 1 d . . . . .
I I 0.62038(2) 0.80595(2) 0.93763(2) 0.03971(11) Uani 1 1 d . . . . .
O1 O 0.78504(11) 0.87781(11) 1.10915(18) 0.0270(8) Uani 1 1 d . . . . .
O2 O 0.80703(12) 0.87777(12) 0.9954(2) 0.0325(9) Uani 1 1 d . . . . .
N1 N 0.67999(12) 0.76849(12) 0.7453(2) 0.0184(8) Uani 1 1 d . . . . .
N2 N 0.64895(13) 0.68821(12) 0.8062(2) 0.0222(9) Uani 1 1 d . . . . .
N3 N 0.70070(13) 0.70039(13) 0.9358(2) 0.0204(9) Uani 1 1 d . . . . .
N4 N 0.74363(13) 0.82261(12) 0.9570(2) 0.0210(9) Uani 1 1 d . . . . .
C1 C 0.70137(15) 0.80437(14) 0.7235(3) 0.0184(10) Uani 1 1 d . . . . .
C2 C 0.69310(15) 0.81062(15) 0.6478(3) 0.0209(10) Uani 1 1 d . . . . .
H2A H 0.7039 0.8327 0.6187 0.025 Uiso 1 1 calc R U . . .
C3 C 0.66759(15) 0.77963(15) 0.6270(3) 0.0192(10) Uani 1 1 d . . . . .
H3A H 0.6570 0.7755 0.5801 0.023 Uiso 1 1 calc R U . . .
C4 C 0.65873(14) 0.75333(14) 0.6882(3) 0.0173(10) Uani 1 1 d . . . . .
C5 C 0.63180(15) 0.71699(14) 0.6872(3) 0.0189(10) Uani 1 1 d . . . . .
C6 C 0.62748(16) 0.68771(15) 0.7424(3) 0.0223(11) Uani 1 1 d . . . . .
C7 C 0.59954(17) 0.65104(17) 0.7419(3) 0.0296(12) Uani 1 1 d . . . . .
H7A H 0.5809 0.6431 0.7046 0.036 Uiso 1 1 calc R U . . .
C8 C 0.60503(18) 0.63050(18) 0.8044(3) 0.0330(13) Uani 1 1 d . . . . .
H8A H 0.5908 0.6056 0.8192 0.040 Uiso 1 1 calc R U . . .
C9 C 0.63647(17) 0.65327(16) 0.8444(3) 0.0278(12) Uani 1 1 d . . . . .
C10 C 0.65330(17) 0.64072(16) 0.9103(3) 0.0270(12) Uani 1 1 d . . . . .
C11 C 0.68648(16) 0.66111(15) 0.9467(3) 0.0237(11) Uani 1 1 d . . . . .
C12 C 0.71177(18) 0.64173(17) 1.0024(3) 0.0295(12) Uani 1 1 d . . . . .
H12A H 0.7089 0.6136 1.0193 0.035 Uiso 1 1 calc R U . . .
C13 C 0.73980(18) 0.67004(17) 1.0259(3) 0.0290(12) Uani 1 1 d . . . . .
H13A H 0.7605 0.6659 1.0618 0.035 Uiso 1 1 calc R U . . .
C14 C 0.73214(16) 0.70855(16) 0.9853(3) 0.0218(11) Uani 1 1 d . . . . .
C15 C 0.75234(15) 0.74689(16) 0.9937(3) 0.0219(11) Uani 1 1 d . . . . .
C16 C 0.74692(15) 0.77943(15) 0.9414(3) 0.0197(10) Uani 1 1 d . . . . .
C17 C 0.74184(15) 0.77622(15) 0.8682(3) 0.0207(10) Uani 1 1 d . . . . .
H17A H 0.7630 0.7581 0.8432 0.025 Uiso 1 1 calc R U . . .
C18 C 0.73608(15) 0.81699(15) 0.8391(3) 0.0197(10) Uani 1 1 d . . . . .
C19 C 0.73747(15) 0.84453(15) 0.8968(3) 0.0215(11) Uani 1 1 d . . . . .
H19A H 0.7345 0.8743 0.8939 0.026 Uiso 1 1 calc R U . . .
C20 C 0.72569(15) 0.82939(15) 0.7677(3) 0.0206(10) Uani 1 1 d . . . . .
C21 C 0.60665(15) 0.71013(15) 0.6215(3) 0.0203(10) Uani 1 1 d . . . . .
C22 C 0.57949(15) 0.74132(16) 0.5964(3) 0.0228(11) Uani 1 1 d . . . . .
H22A H 0.5769 0.7671 0.6219 0.027 Uiso 1 1 calc R U . . .
C23 C 0.55624(16) 0.73529(18) 0.5350(3) 0.0283(12) Uani 1 1 d . . . . .
H23A H 0.5383 0.7571 0.5180 0.034 Uiso 1 1 calc R U . . .
C24 C 0.55905(17) 0.69720(19) 0.4978(3) 0.0323(13) Uani 1 1 d . . . . .
H24A H 0.5426 0.6927 0.4562 0.039 Uiso 1 1 calc R U . . .
C25 C 0.58589(17) 0.66624(17) 0.5221(3) 0.0285(12) Uani 1 1 d . . . . .
H25A H 0.5879 0.6403 0.4971 0.034 Uiso 1 1 calc R U . . .
C26 C 0.60977(16) 0.67254(16) 0.5821(3) 0.0243(11) Uani 1 1 d . . . . .
H26A H 0.6287 0.6512 0.5973 0.029 Uiso 1 1 calc R U . . .
C27 C 0.63404(17) 0.60301(17) 0.9459(3) 0.0291(12) Uani 1 1 d . . . . .
C28 C 0.6399(2) 0.56260(19) 0.9223(4) 0.0500(18) Uani 1 1 d . . . . .
H28A H 0.6565 0.5578 0.8810 0.060 Uiso 1 1 calc R U . . .
C29 C 0.6220(2) 0.5284(2) 0.9577(5) 0.054(2) Uani 1 1 d . . . . .
H29A H 0.6266 0.5005 0.9409 0.065 Uiso 1 1 calc R U . . .
C30 C 0.5978(2) 0.5353(2) 1.0170(4) 0.0481(18) Uani 1 1 d . . . . .
H30A H 0.5852 0.5123 1.0413 0.058 Uiso 1 1 calc R U . . .
C31 C 0.5920(3) 0.5750(3) 1.0406(4) 0.062(2) Uani 1 1 d . . . . .
H31A H 0.5750 0.5800 1.0815 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6103(2) 0.6084(2) 1.0059(3) 0.0469(17) Uani 1 1 d . . . . .
H32A H 0.6064 0.6361 1.0242 0.056 Uiso 1 1 calc R U . . .
C33 C 0.78054(16) 0.75470(16) 1.0557(3) 0.0233(11) Uani 1 1 d . . . . .
C34 C 0.76923(18) 0.74231(18) 1.1251(3) 0.0296(12) Uani 1 1 d . . . . .
H34A H 0.7433 0.7281 1.1332 0.036 Uiso 1 1 calc R U . . .
C35 C 0.7959(2) 0.75082(19) 1.1813(3) 0.0372(14) Uani 1 1 d . . . . .
H35A H 0.7879 0.7423 1.2280 0.045 Uiso 1 1 calc R U . . .
C36 C 0.83379(19) 0.77134(19) 1.1716(3) 0.0361(14) Uani 1 1 d . . . . .
H36A H 0.8519 0.7767 1.2109 0.043 Uiso 1 1 calc R U . . .
C37 C 0.84500(17) 0.78390(18) 1.1038(3) 0.0317(13) Uani 1 1 d . . . . .
H37A H 0.8710 0.7982 1.0966 0.038 Uiso 1 1 calc R U . . .
C38 C 0.81889(16) 0.77598(16) 1.0462(3) 0.0244(11) Uani 1 1 d . . . . .
H38A H 0.8270 0.7850 0.9999 0.029 Uiso 1 1 calc R U . . .
C39 C 0.74089(16) 0.87157(15) 0.7447(3) 0.0212(10) Uani 1 1 d . . . . .
C40 C 0.78111(17) 0.88505(16) 0.7653(3) 0.0278(12) Uani 1 1 d . . . . .
H40A H 0.7987 0.8669 0.7924 0.033 Uiso 1 1 calc R U . . .
C41 C 0.79527(19) 0.92476(18) 0.7461(3) 0.0366(14) Uani 1 1 d . . . . .
H41A H 0.8224 0.9340 0.7610 0.044 Uiso 1 1 calc R U . . .
C42 C 0.7701(2) 0.95126(18) 0.7051(4) 0.0436(16) Uani 1 1 d . . . . .
H42A H 0.7801 0.9783 0.6915 0.052 Uiso 1 1 calc R U . . .
C43 C 0.7307(2) 0.93806(18) 0.6843(3) 0.0379(14) Uani 1 1 d . . . . .
H43A H 0.7136 0.9560 0.6560 0.046 Uiso 1 1 calc R U . . .
C44 C 0.71575(17) 0.89880(16) 0.7045(3) 0.0268(11) Uani 1 1 d . . . . .
H44A H 0.6882 0.8903 0.6909 0.032 Uiso 1 1 calc R U . . .
C45 C 0.74217(16) 0.84225(16) 1.0273(3) 0.0251(11) Uani 1 1 d . . . . .
H45A H 0.7395 0.8202 1.0644 0.030 Uiso 1 1 calc R U . . .
H45B H 0.7173 0.8610 1.0305 0.030 Uiso 1 1 calc R U . . .
C46 C 0.78226(16) 0.86771(15) 1.0398(3) 0.0238(11) Uani 1 1 d . . . . .
C47 C 0.82186(17) 0.90276(18) 1.1276(3) 0.0316(13) Uani 1 1 d . . . . .
H47A H 0.8236 0.9280 1.0967 0.038 Uiso 1 1 calc R U . . .
H47B H 0.8479 0.8859 1.1211 0.038 Uiso 1 1 calc R U . . .
C48 C 0.81720(17) 0.91566(17) 1.2042(3) 0.0288(12) Uani 1 1 d . . . . .
C49 C 0.83388(17) 0.89093(18) 1.2580(3) 0.0314(13) Uani 1 1 d . . . . .
H49A H 0.8474 0.8651 1.2465 0.038 Uiso 1 1 calc R U . . .
C50 C 0.83097(17) 0.90353(19) 1.3284(3) 0.0305(13) Uani 1 1 d . . . . .
H50A H 0.8427 0.8863 1.3649 0.037 Uiso 1 1 calc R U . . .
C51 C 0.81123(19) 0.9408(2) 1.3461(3) 0.0376(14) Uani 1 1 d . . . . .
H51A H 0.8096 0.9495 1.3945 0.045 Uiso 1 1 calc R U . . .
C52 C 0.79414(19) 0.96519(18) 1.2942(3) 0.0361(14) Uani 1 1 d . . . . .
H52A H 0.7800 0.9906 1.3064 0.043 Uiso 1 1 calc R U . . .
C53 C 0.79728(18) 0.95278(17) 1.2218(3) 0.0318(13) Uani 1 1 d . . . . .
H53A H 0.7856 0.9701 1.1855 0.038 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
Hg N2 2.230(4) . ?
Hg N1 2.373(4) . ?
Hg N3 2.394(4) . ?
Hg I 2.6415(4) . ?
Hg C17 2.692(5) . ?
O1 C46 1.344(6) . ?
O1 C47 1.452(6) . ?
O2 C46 1.188(6) . ?
N1 C4 1.354(6) . ?
N1 C1 1.386(6) . ?
N2 C9 1.378(6) . ?
N2 C6 1.378(6) . ?
N3 C11 1.341(6) . ?
N3 C14 1.387(6) . ?
N4 C19 1.341(6) . ?
N4 C16 1.404(6) . ?
N4 C45 1.459(6) . ?
C1 C20 1.383(7) . ?
C1 C2 1.459(7) . ?
C2 C3 1.331(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.448(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.435(7) . ?
C5 C6 1.397(7) . ?
C5 C21 1.485(7) . ?
C6 C7 1.462(7) . ?
C7 C8 1.352(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.442(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.405(7) . ?
C10 C11 1.411(7) . ?
C10 C27 1.499(7) . ?
C11 C12 1.454(7) . ?
C12 C13 1.338(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.460(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(7) . ?
C15 C16 1.435(7) . ?
C15 C33 1.489(7) . ?
C16 C17 1.386(7) . ?
C17 C18 1.416(7) . ?
C17 H17A 1.0000 . ?
C18 C19 1.391(7) . ?
C18 C20 1.435(7) . ?
C19 H19A 0.9500 . ?
C20 C39 1.486(7) . ?
C21 C22 1.394(7) . ?
C21 C26 1.407(7) . ?
C22 C23 1.382(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.398(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.372(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.365(9) . ?
C27 C28 1.369(9) . ?
C28 C29 1.394(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.369(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.349(11) . ?
C30 H30A 0.9500 . ?
C31 C32 1.373(9) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.407(7) . ?
C33 C38 1.403(7) . ?
C34 C35 1.378(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.380(8) . ?
C35 H35A 0.9500 . ?
C36 C37 1.380(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.385(7) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.396(7) . ?
C39 C40 1.400(7) . ?
C40 C41 1.384(8) . ?
C40 H40A 0.9500 . ?
C41 C42 1.391(9) . ?
C41 H41A 0.9500 . ?
C42 C43 1.374(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.385(8) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.524(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 C48 1.502(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.383(8) . ?
C48 C53 1.376(8) . ?
C49 C50 1.385(8) . ?
C49 H49A 0.9500 . ?
C50 C51 1.379(9) . ?
C50 H50A 0.9500 . ?
C51 C52 1.356(8) . ?
C51 H51A 0.9500 . ?
C52 C53 1.418(8) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?

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
N2 Hg N1 79.97(14) . . ?
N2 Hg N3 79.54(14) . . ?
N1 Hg N3 125.04(14) . . ?
N2 Hg I 139.11(11) . . ?
N1 Hg I 115.56(9) . . ?
N3 Hg I 113.24(10) . . ?
N2 Hg C17 117.85(15) . . ?
N1 Hg C17 73.41(14) . . ?
N3 Hg C17 72.47(14) . . ?
I Hg C17 103.00(11) . . ?
C46 O1 C47 114.4(4) . . ?
C4 N1 C1 107.6(4) . . ?
C4 N1 Hg 121.4(3) . . ?
C1 N1 Hg 127.8(3) . . ?
C9 N2 C6 107.5(4) . . ?
C9 N2 Hg 119.5(3) . . ?
C6 N2 Hg 121.1(3) . . ?
C11 N3 C14 108.3(4) . . ?
C11 N3 Hg 120.4(3) . . ?
C14 N3 Hg 129.4(3) . . ?
C19 N4 C16 109.9(4) . . ?
C19 N4 C45 122.4(4) . . ?
C16 N4 C45 127.4(4) . . ?
N1 C1 C20 124.5(4) . . ?
N1 C1 C2 108.1(4) . . ?
C20 C1 C2 127.4(4) . . ?
C3 C2 C1 107.1(4) . . ?
C3 C2 H2A 126.4 . . ?
C1 C2 H2A 126.4 . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 126.0 . . ?
N1 C4 C3 109.1(4) . . ?
N1 C4 C5 126.3(4) . . ?
C3 C4 C5 124.6(4) . . ?
C6 C5 C4 125.6(4) . . ?
C6 C5 C21 117.7(4) . . ?
C4 C5 C21 116.6(4) . . ?
N2 C6 C5 126.0(4) . . ?
N2 C6 C7 108.3(4) . . ?
C5 C6 C7 125.7(5) . . ?
C8 C7 C6 107.5(5) . . ?
C8 C7 H7A 126.3 . . ?
C6 C7 H7A 126.3 . . ?
C7 C8 C9 107.4(5) . . ?
C7 C8 H8A 126.3 . . ?
C9 C8 H8A 126.3 . . ?
N2 C9 C10 125.2(5) . . ?
N2 C9 C8 109.3(4) . . ?
C10 C9 C8 125.4(5) . . ?
C9 C10 C11 125.4(5) . . ?
C9 C10 C27 117.6(5) . . ?
C11 C10 C27 117.0(4) . . ?
N3 C11 C12 108.4(4) . . ?
N3 C11 C10 127.1(4) . . ?
C12 C11 C10 124.4(4) . . ?
C13 C12 C11 108.7(5) . . ?
C13 C12 H12A 125.7 . . ?
C11 C12 H12A 125.7 . . ?
C12 C13 C14 106.2(5) . . ?
C12 C13 H13A 126.9 . . ?
C14 C13 H13A 126.9 . . ?
C15 C14 N3 125.0(4) . . ?
C15 C14 C13 126.8(5) . . ?
N3 C14 C13 108.2(4) . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 C33 120.9(4) . . ?
C16 C15 C33 119.2(4) . . ?
C17 C16 N4 105.7(4) . . ?
C17 C16 C15 129.7(5) . . ?
N4 C16 C15 124.5(4) . . ?
C16 C17 C18 109.3(4) . . ?
C16 C17 Hg 99.7(3) . . ?
C18 C17 Hg 99.3(3) . . ?
C16 C17 H17A 115.5 . . ?
C18 C17 H17A 115.5 . . ?
Hg C17 H17A 115.5 . . ?
C19 C18 C17 105.6(4) . . ?
C19 C18 C20 124.2(4) . . ?
C17 C18 C20 129.8(4) . . ?
N4 C19 C18 109.5(4) . . ?
N4 C19 H19A 125.2 . . ?
C18 C19 H19A 125.2 . . ?
C1 C20 C18 122.1(4) . . ?
C1 C20 C39 121.5(4) . . ?
C18 C20 C39 116.4(4) . . ?
C22 C21 C26 117.9(5) . . ?
C22 C21 C5 120.6(4) . . ?
C26 C21 C5 121.6(4) . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25A 119.7 . . ?
C24 C25 H25A 119.7 . . ?
C25 C26 C21 121.1(5) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?
C32 C27 C28 117.3(5) . . ?
C32 C27 C10 119.4(5) . . ?
C28 C27 C10 123.2(6) . . ?
C27 C28 C29 121.3(7) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C28 C29 C30 119.4(7) . . ?
C28 C29 H29A 120.3 . . ?
C30 C29 H29A 120.3 . . ?
C31 C30 C29 119.7(6) . . ?
C31 C30 H30A 120.2 . . ?
C29 C30 H30A 120.2 . . ?
C30 C31 C32 120.4(7) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C27 C32 C31 121.9(7) . . ?
C27 C32 H32A 119.0 . . ?
C31 C32 H32A 119.0 . . ?
C34 C33 C38 118.3(5) . . ?
C34 C33 C15 121.6(5) . . ?
C38 C33 C15 120.0(5) . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C36 121.7(5) . . ?
C34 C35 H35A 119.2 . . ?
C36 C35 H35A 119.2 . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36A 120.6 . . ?
C37 C36 H36A 120.6 . . ?
C38 C37 C36 120.9(5) . . ?
C38 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
C37 C38 C33 120.4(5) . . ?
C37 C38 H38A 119.8 . . ?
C33 C38 H38A 119.8 . . ?
C44 C39 C40 118.7(5) . . ?
C44 C39 C20 121.9(5) . . ?
C40 C39 C20 119.3(4) . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H40A 119.9 . . ?
C39 C40 H40A 119.9 . . ?
C42 C41 C40 120.5(5) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
C41 C42 C43 119.6(5) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C43 C44 C39 120.5(5) . . ?
C43 C44 H44A 119.7 . . ?
C39 C44 H44A 119.7 . . ?
N4 C45 C46 109.8(4) . . ?
N4 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
N4 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
O2 C46 O1 124.8(5) . . ?
O2 C46 C45 125.9(5) . . ?
O1 C46 C45 109.3(4) . . ?
O1 C47 C48 107.3(4) . . ?
O1 C47 H47A 110.3 . . ?
C48 C47 H47A 110.3 . . ?
O1 C47 H47B 110.3 . . ?
C48 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
C49 C48 C53 119.0(5) . . ?
C49 C48 C47 120.4(5) . . ?
C53 C48 C47 120.5(5) . . ?
C48 C49 C50 120.5(5) . . ?
C48 C49 H49A 119.7 . . ?
C50 C49 H49A 119.7 . . ?
C49 C50 C51 120.5(5) . . ?
C49 C50 H50A 119.8 . . ?
C51 C50 H50A 119.8 . . ?
C52 C51 C50 119.8(6) . . ?
C52 C51 H51A 120.1 . . ?
C50 C51 H51A 120.1 . . ?
C51 C52 C53 120.1(6) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C48 C53 C52 120.0(5) . . ?
C48 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?

_refine_diff_density_max         1.600
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.124


_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?




####################################################################### 
# 
# 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_hgbr2622
_database_code_depnum_ccdc_archive 'CCDC 1847389'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H35 Br Hg N4 O2'
_chemical_formula_sum            'C48 H35 Br Hg N4 O2'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         980.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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                   12.8582(6)
_cell_length_b                   13.2646(7)
_cell_length_c                   13.3976(7)
_cell_angle_alpha                69.4115(18)
_cell_angle_beta                 67.3886(16)
_cell_angle_gamma                70.4786(16)
_cell_volume                     1921.66(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9107
_cell_measurement_theta_min      3.101
_cell_measurement_theta_max      27.884
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    5.091
_shelx_estimated_absorpt_T_min   0.150
_shelx_estimated_absorpt_T_max   0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5297
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            39795
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.101
_diffrn_reflns_theta_max         27.957
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9165
_reflns_number_gt                8176
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0868P)²+22.0438P] 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         9165
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1551
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Hg Hg 0.50320(2) 0.68722(2) 0.62820(2) 0.01946(10) Uani 1 1 d . . . . .
Br Br 0.67272(11) 0.74058(12) 0.61545(12) 0.0635(3) Uani 1 1 d . . . . .
O1 O 0.9810(5) 0.6198(6) 0.1854(5) 0.0401(14) Uani 1 1 d . . . . .
O2 O 1.0954(5) 0.5350(5) 0.2978(5) 0.0366(13) Uani 1 1 d . . . . .
N1 N 0.3907(4) 0.8248(4) 0.5163(4) 0.0161(10) Uani 1 1 d . . . . .
N2 N 0.3292(4) 0.6609(4) 0.7296(4) 0.0149(10) Uani 1 1 d . . . . .
N3 N 0.5413(4) 0.4945(4) 0.6535(4) 0.0125(9) Uani 1 1 d . . . . .
N4 N 0.7871(5) 0.6395(5) 0.3751(5) 0.0194(11) Uani 1 1 d . . . . .
C1 C 0.4313(6) 0.8882(5) 0.4095(5) 0.0182(12) Uani 1 1 d . . . . .
C2 C 0.3436(6) 0.9883(5) 0.3896(6) 0.0244(14) Uani 1 1 d . . . . .
H2A H 0.3486 1.0457 0.3223 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2541(6) 0.9852(5) 0.4836(6) 0.0257(15) Uani 1 1 d . . . . .
H3A H 0.1840 1.0401 0.4958 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2847(5) 0.8820(5) 0.5633(6) 0.0181(12) Uani 1 1 d . . . . .
C5 C 0.2135(5) 0.8502(5) 0.6758(5) 0.0180(12) Uani 1 1 d . . . . .
C6 C 0.2345(5) 0.7473(5) 0.7507(5) 0.0158(12) Uani 1 1 d . . . . .
C7 C 0.1542(6) 0.7096(6) 0.8588(5) 0.0215(13) Uani 1 1 d . . . . .
H7A H 0.0834 0.7532 0.8948 0.026 Uiso 1 1 calc R U . . .
C8 C 0.1980(5) 0.6023(6) 0.8989(5) 0.0196(13) Uani 1 1 d . . . . .
H8A H 0.1630 0.5556 0.9679 0.024 Uiso 1 1 calc R U . . .
C9 C 0.3093(5) 0.5696(5) 0.8174(5) 0.0168(12) Uani 1 1 d . . . . .
C10 C 0.3783(5) 0.4621(5) 0.8266(5) 0.0153(11) Uani 1 1 d . . . . .
C11 C 0.4854(5) 0.4282(5) 0.7463(5) 0.0154(11) Uani 1 1 d . . . . .
C12 C 0.5478(6) 0.3135(5) 0.7530(5) 0.0186(12) Uani 1 1 d . . . . .
H12A H 0.5266 0.2507 0.8107 0.022 Uiso 1 1 calc R U . . .
C13 C 0.6421(5) 0.3130(5) 0.6610(5) 0.0164(12) Uani 1 1 d . . . . .
H13A H 0.6990 0.2498 0.6415 0.020 Uiso 1 1 calc R U . . .
C14 C 0.6396(5) 0.4279(5) 0.5980(5) 0.0138(11) Uani 1 1 d . . . . .
C15 C 0.7209(5) 0.4656(5) 0.4984(5) 0.0132(11) Uani 1 1 d . . . . .
C16 C 0.7007(5) 0.5786(5) 0.4335(5) 0.0134(11) Uani 1 1 d . . . . .
C17 C 0.5966(5) 0.6515(5) 0.4218(5) 0.0139(11) Uani 1 1 d . . . . .
H17A H 0.534(8) 0.638(7) 0.438(7) 0.015(19) Uiso 1 1 d . . . . .
C18 C 0.6202(5) 0.7577(5) 0.3570(5) 0.0162(12) Uani 1 1 d . . . . .
C19 C 0.7396(6) 0.7435(5) 0.3299(5) 0.0190(12) Uani 1 1 d . . . . .
H19A H 0.7810 0.7997 0.2857 0.023 Uiso 1 1 calc R U . . .
C20 C 0.5414(6) 0.8636(5) 0.3364(5) 0.0181(12) Uani 1 1 d . . . . .
C21 C 0.1047(6) 0.9333(5) 0.7138(6) 0.0239(14) Uani 1 1 d . . . . .
C22 C 0.0127(6) 0.9583(6) 0.6734(7) 0.0282(16) Uani 1 1 d . . . . .
H22A H 0.0175 0.9211 0.6222 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0876(7) 1.0379(7) 0.7072(8) 0.039(2) Uani 1 1 d . . . . .
H23A H -0.1504 1.0549 0.6787 0.047 Uiso 1 1 calc R U . . .
C24 C -0.0951(8) 1.0921(8) 0.7826(8) 0.049(3) Uani 1 1 d . . . . .
H24A H -0.1634 1.1454 0.8066 0.058 Uiso 1 1 calc R U . . .
C25 C -0.0035(12) 1.0681(10) 0.8221(10) 0.067(4) Uani 1 1 d . . . . .
H25A H -0.0085 1.1057 0.8731 0.080 Uiso 1 1 calc R U . . .
C26 C 0.0971(9) 0.9893(8) 0.7885(8) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.1601 0.9737 0.8163 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3312(5) 0.3738(5) 0.9233(5) 0.0169(12) Uani 1 1 d . . . . .
C28 C 0.2337(6) 0.3445(6) 0.9300(6) 0.0244(14) Uani 1 1 d . . . . .
H28A H 0.1970 0.3815 0.8731 0.029 Uiso 1 1 calc R U . . .
C29 C 0.1899(7) 0.2610(7) 1.0197(7) 0.0321(17) Uani 1 1 d . . . . .
H29A H 0.1235 0.2414 1.0237 0.038 Uiso 1 1 calc R U . . .
C30 C 0.2424(8) 0.2070(6) 1.1023(6) 0.036(2) Uani 1 1 d . . . . .
H30A H 0.2121 0.1507 1.1637 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3383(8) 0.2347(7) 1.0960(7) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.3752 0.1966 1.1526 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3824(7) 0.3181(7) 1.0075(6) 0.0302(16) Uani 1 1 d . . . . .
H32A H 0.4486 0.3370 1.0048 0.036 Uiso 1 1 calc R U . . .
C33 C 0.8325(5) 0.3902(5) 0.4566(5) 0.0135(11) Uani 1 1 d . . . . .
C34 C 0.8983(6) 0.3189(5) 0.5267(6) 0.0179(12) Uani 1 1 d . . . . .
H34A H 0.8689 0.3144 0.6046 0.021 Uiso 1 1 calc R U . . .
C35 C 1.0068(6) 0.2540(6) 0.4838(6) 0.0230(14) Uani 1 1 d . . . . .
H35A H 1.0503 0.2044 0.5325 0.028 Uiso 1 1 calc R U . . .
C36 C 1.0509(6) 0.2622(6) 0.3701(6) 0.0222(13) Uani 1 1 d . . . . .
H36A H 1.1263 0.2208 0.3403 0.027 Uiso 1 1 calc R U . . .
C37 C 0.9855(6) 0.3306(6) 0.2997(6) 0.0222(13) Uani 1 1 d . . . . .
H37A H 1.0150 0.3339 0.2221 0.027 Uiso 1 1 calc R U . . .
C38 C 0.8773(5) 0.3939(6) 0.3422(5) 0.0178(12) Uani 1 1 d . . . . .
H38A H 0.8328 0.4404 0.2935 0.021 Uiso 1 1 calc R U . . .
C39 C 0.5844(6) 0.9514(5) 0.2367(6) 0.0208(13) Uani 1 1 d . . . . .
C40 C 0.6333(8) 0.9330(6) 0.1322(6) 0.0333(18) Uani 1 1 d . . . . .
H40A H 0.6414 0.8624 0.1235 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6711(9) 1.0154(7) 0.0392(7) 0.044(2) Uani 1 1 d . . . . .
H41A H 0.7040 1.0014 -0.0328 0.052 Uiso 1 1 calc R U . . .
C42 C 0.6611(8) 1.1179(6) 0.0508(7) 0.0344(18) Uani 1 1 d . . . . .
H42A H 0.6870 1.1743 -0.0132 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6139(7) 1.1385(6) 0.1544(7) 0.0286(16) Uani 1 1 d . . . . .
H43A H 0.6076 1.2091 0.1619 0.034 Uiso 1 1 calc R U . . .
C44 C 0.5751(6) 1.0566(6) 0.2484(6) 0.0241(14) Uani 1 1 d . . . . .
H44A H 0.5424 1.0710 0.3201 0.029 Uiso 1 1 calc R U . . .
C45 C 0.9036(6) 0.6100(6) 0.3820(6) 0.0250(14) Uani 1 1 d . . . . .
H45A H 0.9123 0.5424 0.4434 0.030 Uiso 1 1 calc R U . . .
H45B H 0.9158 0.6703 0.4006 0.030 Uiso 1 1 calc R U . . .
C46 C 0.9952(6) 0.5899(6) 0.2752(7) 0.0274(15) Uani 1 1 d . . . . .
C47 C 1.1944(7) 0.5044(8) 0.2056(8) 0.042(2) Uani 1 1 d . . . . .
H47A H 1.1680 0.4886 0.1535 0.050 Uiso 1 1 calc R U . . .
H47B H 1.2477 0.4364 0.2347 0.050 Uiso 1 1 calc R U . . .
C48 C 1.2565(10) 0.5948(12) 0.1449(10) 0.062(3) Uani 1 1 d . . . . .
H48A H 1.3230 0.5728 0.0830 0.093 Uiso 1 1 calc R U . . .
H48B H 1.2040 0.6617 0.1151 0.093 Uiso 1 1 calc R U . . .
H48C H 1.2837 0.6096 0.1962 0.093 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg N2 2.197(5) . ?
Hg N3 2.360(5) . ?
Hg N1 2.377(5) . ?
Hg Br 2.4375(12) . ?
Hg C17 2.701(6) . ?
O1 C46 1.192(10) . ?
O2 C46 1.342(9) . ?
O2 C47 1.453(10) . ?
N1 C4 1.347(8) . ?
N1 C1 1.378(8) . ?
N2 C9 1.374(8) . ?
N2 C6 1.380(7) . ?
N3 C11 1.343(8) . ?
N3 C14 1.387(8) . ?
N4 C19 1.333(8) . ?
N4 C16 1.409(8) . ?
N4 C45 1.448(9) . ?
C1 C20 1.386(9) . ?
C1 C2 1.444(9) . ?
C2 C3 1.339(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.450(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.427(9) . ?
C5 C6 1.393(9) . ?
C5 C21 1.500(8) . ?
C6 C7 1.449(8) . ?
C7 C8 1.338(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.465(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.397(9) . ?
C10 C11 1.429(9) . ?
C10 C27 1.490(8) . ?
C11 C12 1.454(8) . ?
C12 C13 1.356(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.457(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(8) . ?
C15 C16 1.437(8) . ?
C15 C33 1.480(8) . ?
C16 C17 1.393(8) . ?
C17 C18 1.433(8) . ?
C17 H17A 0.82(9) . ?
C18 C19 1.398(9) . ?
C18 C20 1.437(8) . ?
C19 H19A 0.9500 . ?
C20 C39 1.488(8) . ?
C21 C22 1.381(11) . ?
C21 C26 1.401(12) . ?
C22 C23 1.401(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.391(16) . ?
C23 H23A 0.9500 . ?
C24 C25 1.371(18) . ?
C24 H24A 0.9500 . ?
C25 C26 1.395(12) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.382(10) . ?
C27 C28 1.396(10) . ?
C28 C29 1.396(10) . ?
C28 H28A 0.9500 . ?
C29 C30 1.374(13) . ?
C29 H29A 0.9500 . ?
C30 C31 1.364(14) . ?
C30 H30A 0.9500 . ?
C31 C32 1.390(11) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(8) . ?
C33 C38 1.403(9) . ?
C34 C35 1.395(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.383(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.386(10) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(9) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.369(10) . ?
C39 C44 1.418(9) . ?
C40 C41 1.384(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.381(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.370(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(10) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.506(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 C48 1.480(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
N2 Hg N3 80.98(18) . . ?
N2 Hg N1 79.43(18) . . ?
N3 Hg N1 125.41(18) . . ?
N2 Hg Br 147.08(15) . . ?
N3 Hg Br 110.95(13) . . ?
N1 Hg Br 113.00(13) . . ?
N2 Hg C17 119.8(2) . . ?
N3 Hg C17 73.37(17) . . ?
N1 Hg C17 73.48(18) . . ?
Br Hg C17 93.16(14) . . ?
C46 O2 C47 117.1(7) . . ?
C4 N1 C1 107.0(5) . . ?
C4 N1 Hg 121.1(4) . . ?
C1 N1 Hg 126.9(4) . . ?
C9 N2 C6 107.6(5) . . ?
C9 N2 Hg 123.3(4) . . ?
C6 N2 Hg 122.5(4) . . ?
C11 N3 C14 107.6(5) . . ?
C11 N3 Hg 122.5(4) . . ?
C14 N3 Hg 127.4(4) . . ?
C19 N4 C16 109.7(5) . . ?
C19 N4 C45 120.5(6) . . ?
C16 N4 C45 128.1(6) . . ?
N1 C1 C20 125.4(6) . . ?
N1 C1 C2 108.9(5) . . ?
C20 C1 C2 125.6(6) . . ?
C3 C2 C1 107.3(6) . . ?
C3 C2 H2A 126.3 . . ?
C1 C2 H2A 126.3 . . ?
C2 C3 C4 106.9(6) . . ?
C2 C3 H3A 126.5 . . ?
C4 C3 H3A 126.5 . . ?
N1 C4 C5 126.1(6) . . ?
N1 C4 C3 109.8(6) . . ?
C5 C4 C3 124.0(6) . . ?
C6 C5 C4 125.4(5) . . ?
C6 C5 C21 117.8(6) . . ?
C4 C5 C21 116.7(6) . . ?
N2 C6 C5 125.7(5) . . ?
N2 C6 C7 108.8(5) . . ?
C5 C6 C7 125.2(6) . . ?
C8 C7 C6 107.6(6) . . ?
C8 C7 H7A 126.2 . . ?
C6 C7 H7A 126.2 . . ?
C7 C8 C9 107.7(6) . . ?
C7 C8 H8A 126.1 . . ?
C9 C8 H8A 126.1 . . ?
N2 C9 C10 127.0(6) . . ?
N2 C9 C8 108.2(5) . . ?
C10 C9 C8 124.7(6) . . ?
C9 C10 C11 125.5(6) . . ?
C9 C10 C27 117.1(5) . . ?
C11 C10 C27 117.2(5) . . ?
N3 C11 C10 126.4(6) . . ?
N3 C11 C12 110.0(5) . . ?
C10 C11 C12 123.6(6) . . ?
C13 C12 C11 107.0(5) . . ?
C13 C12 H12A 126.5 . . ?
C11 C12 H12A 126.5 . . ?
C12 C13 C14 106.8(5) . . ?
C12 C13 H13A 126.6 . . ?
C14 C13 H13A 126.6 . . ?
N3 C14 C15 125.2(5) . . ?
N3 C14 C13 108.6(5) . . ?
C15 C14 C13 126.2(6) . . ?
C14 C15 C16 121.6(5) . . ?
C14 C15 C33 120.6(5) . . ?
C16 C15 C33 117.8(5) . . ?
N4 C16 C17 106.6(5) . . ?
N4 C16 C15 124.1(5) . . ?
C17 C16 C15 129.1(6) . . ?
C16 C17 C18 108.0(5) . . ?
C16 C17 Hg 99.1(4) . . ?
C18 C17 Hg 99.9(4) . . ?
C16 C17 H17A 129(6) . . ?
C18 C17 H17A 123(6) . . ?
Hg C17 H17A 81(6) . . ?
C19 C18 C17 105.7(5) . . ?
C19 C18 C20 123.8(6) . . ?
C17 C18 C20 129.8(6) . . ?
N4 C19 C18 110.1(6) . . ?
N4 C19 H19A 125.0 . . ?
C18 C19 H19A 125.0 . . ?
C1 C20 C18 122.4(6) . . ?
C1 C20 C39 119.6(6) . . ?
C18 C20 C39 117.8(6) . . ?
C22 C21 C26 119.2(7) . . ?
C22 C21 C5 120.9(7) . . ?
C26 C21 C5 119.9(7) . . ?
C21 C22 C23 120.6(8) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C24 C23 C22 119.8(9) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 121.0(11) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C21 C26 C25 119.7(10) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C32 C27 C28 118.2(6) . . ?
C32 C27 C10 121.8(6) . . ?
C28 C27 C10 120.0(6) . . ?
C27 C28 C29 120.3(7) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 120.2(8) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C31 C32 C27 120.9(8) . . ?
C31 C32 H32A 119.6 . . ?
C27 C32 H32A 119.6 . . ?
C34 C33 C38 118.4(5) . . ?
C34 C33 C15 121.9(5) . . ?
C38 C33 C15 119.7(5) . . ?
C33 C34 C35 120.7(6) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.6 . . ?
C36 C35 C34 119.7(6) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C37 C36 C35 120.3(6) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 120.1(6) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C33 120.7(6) . . ?
C37 C38 H38A 119.6 . . ?
C33 C38 H38A 119.6 . . ?
C40 C39 C44 118.6(6) . . ?
C40 C39 C20 121.1(6) . . ?
C44 C39 C20 120.3(6) . . ?
C39 C40 C41 121.1(7) . . ?
C39 C40 H40A 119.5 . . ?
C41 C40 H40A 119.5 . . ?
C42 C41 C40 120.1(7) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.3(7) . . ?
C41 C42 H42A 119.9 . . ?
C43 C42 H42A 119.9 . . ?
C42 C43 C44 120.2(7) . . ?
C42 C43 H43A 119.9 . . ?
C44 C43 H43A 119.9 . . ?
C43 C44 C39 119.7(7) . . ?
C43 C44 H44A 120.1 . . ?
C39 C44 H44A 120.1 . . ?
N4 C45 C46 113.1(6) . . ?
N4 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
N4 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
O1 C46 O2 126.0(7) . . ?
O1 C46 C45 125.5(7) . . ?
O2 C46 C45 108.6(7) . . ?
O2 C47 C48 110.5(8) . . ?
O2 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_refine_diff_density_max         1.893
_refine_diff_density_min         -5.569
_refine_diff_density_rms         0.238

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_h-m   P-1
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_hgscn1221_sq
_database_code_depnum_ccdc_archive 'CCDC 1850852'
_audit_update_record             
;
2018-06-21 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C53 H37 Cl Hg N4 O2'
_chemical_formula_sum            'C53 H37 Cl Hg N4 O2'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         997.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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'

_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                   13.3823(19)
_cell_length_b                   14.1121(13)
_cell_length_c                   14.5139(16)
_cell_angle_alpha                69.012(10)
_cell_angle_beta                 63.115(13)
_cell_angle_gamma                80.402(10)
_cell_volume                     2282.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3820
_cell_measurement_theta_min      3.0910
_cell_measurement_theta_max      22.6740
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20258
_diffrn_reflns_av_unetI/netI     0.1337
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.845
_diffrn_reflns_theta_max         29.611
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.836
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10742
_reflns_number_gt                5718
_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       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1051P)²+2.8665P] 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         10742
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.1897
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
Hg Hg 0.30529(4) 0.67220(3) 0.42477(3) 0.0606(2) Uani 1 1 d . . . . .
O1 O 0.6567(8) 0.5210(8) -0.0689(7) 0.090(3) Uani 1 1 d . . . . .
O2 O 0.7532(9) 0.5847(8) -0.0105(8) 0.092(3) Uani 1 1 d . . . . .
Cl Cl 0.2367(4) 0.7356(3) 0.2877(4) 0.1167(16) Uani 1 1 d . . . . .
N1 N 0.3387(8) 0.4999(6) 0.4883(6) 0.052(2) Uani 1 1 d . . . . .
N2 N 0.2439(8) 0.6532(6) 0.6017(6) 0.058(2) Uani 1 1 d . . . . .
N3 N 0.4054(7) 0.8042(6) 0.4134(6) 0.049(2) Uani 1 1 d . . . . .
N4 N 0.5503(8) 0.6202(7) 0.1527(6) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.4013(9) 0.4338(7) 0.4295(8) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.3712(10) 0.3301(7) 0.4999(9) 0.059(3) Uani 1 1 d . . . . .
H2A H 0.4015 0.2718 0.4812 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2910(9) 0.3337(7) 0.5977(8) 0.053(3) Uani 1 1 d . . . . .
H3B H 0.2567 0.2780 0.6586 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2680(8) 0.4381(7) 0.5914(8) 0.046(2) Uani 1 1 d . . . . .
C5 C 0.1894(9) 0.4744(7) 0.6777(7) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.1787(9) 0.5720(7) 0.6823(7) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.1038(10) 0.6079(8) 0.7715(9) 0.064(3) Uani 1 1 d . . . . .
H7A H 0.0510 0.5681 0.8373 0.077 Uiso 1 1 calc R U . . .
C8 C 0.1205(9) 0.7055(8) 0.7467(8) 0.062(3) Uani 1 1 d . . . . .
H8A H 0.0819 0.7465 0.7900 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2127(10) 0.7357(7) 0.6366(8) 0.058(3) Uani 1 1 d . . . . .
C10 C 0.2624(10) 0.8322(7) 0.5824(8) 0.057(3) Uani 1 1 d . . . . .
C11 C 0.3550(9) 0.8615(7) 0.4792(8) 0.055(3) Uani 1 1 d . . . . .
C12 C 0.4174(10) 0.9557(8) 0.4328(9) 0.064(3) Uani 1 1 d . . . . .
H12A H 0.4029 1.0056 0.4652 0.076 Uiso 1 1 calc R U . . .
C13 C 0.4979(10) 0.9569(7) 0.3370(9) 0.064(3) Uani 1 1 d . . . . .
H13A H 0.5494 1.0085 0.2879 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4909(10) 0.8616(7) 0.3223(8) 0.059(3) Uani 1 1 d . . . . .
C15 C 0.5605(9) 0.8333(7) 0.2291(8) 0.052(3) Uani 1 1 d . . . . .
C16 C 0.5560(8) 0.7352(7) 0.2242(7) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.5225(8) 0.6390(6) 0.3097(7) 0.043(2) Uani 1 1 d . . . . .
H17A H 0.5665 0.6173 0.3525 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5177(8) 0.5674(7) 0.2662(8) 0.045(2) Uani 1 1 d . . . . .
C19 C 0.5717(9) 0.7173(8) 0.1294(8) 0.055(3) Uani 1 1 d . . . . .
H19A H 0.5938 0.7658 0.0605 0.066 Uiso 1 1 calc R U . . .
C20 C 0.4807(9) 0.4655(7) 0.3216(8) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.1118(10) 0.3959(7) 0.7748(8) 0.054(3) Uani 1 1 d . . . . .
C22 C 0.0310(10) 0.3483(8) 0.7681(10) 0.062(3) Uani 1 1 d . . . . .
H22A H 0.0260 0.3649 0.7023 0.074 Uiso 1 1 calc R U . . .
C23 C -0.0396(10) 0.2777(8) 0.8597(12) 0.074(4) Uani 1 1 d . . . . .
H23A H -0.0938 0.2479 0.8557 0.089 Uiso 1 1 calc R U . . .
C24 C -0.0316(12) 0.2497(8) 0.9587(12) 0.082(4) Uani 1 1 d . . . . .
H24A H -0.0770 0.1990 1.0192 0.099 Uiso 1 1 calc R U . . .
C25 C 0.0430(12) 0.2974(9) 0.9647(10) 0.080(4) Uani 1 1 d . . . . .
H25A H 0.0463 0.2808 1.0313 0.096 Uiso 1 1 calc R U . . .
C26 C 0.1152(10) 0.3704(9) 0.8752(8) 0.065(3) Uani 1 1 d . . . . .
H26A H 0.1656 0.4022 0.8823 0.078 Uiso 1 1 calc R U . . .
C27 C 0.2102(7) 0.9135(5) 0.6373(6) 0.065(3) Uani 1 1 d G . . . .
C28 C 0.2436(8) 0.9196(7) 0.7128(7) 0.103(5) Uani 1 1 d G . . . .
H28A H 0.2976 0.8751 0.7285 0.123 Uiso 1 1 calc R U . . .
C29 C 0.1962(9) 0.9924(8) 0.7648(7) 0.104(6) Uani 1 1 d G . . . .
H29A H 0.2186 0.9965 0.8153 0.125 Uiso 1 1 calc R U . . .
C30 C 0.1155(9) 1.0590(6) 0.7413(9) 0.114(7) Uani 1 1 d G . . . .
H30A H 0.0838 1.1077 0.7762 0.137 Uiso 1 1 calc R U . . .
C31 C 0.0821(9) 1.0529(7) 0.6658(10) 0.160(10) Uani 1 1 d G . . . .
H31A H 0.0281 1.0975 0.6501 0.192 Uiso 1 1 calc R U . . .
C32 C 0.1294(9) 0.9801(7) 0.6138(8) 0.122(6) Uani 1 1 d G . . . .
H32A H 0.1071 0.9760 0.5633 0.146 Uiso 1 1 calc R U . . .
C33 C 0.6381(10) 0.9083(7) 0.1293(8) 0.053(3) Uani 1 1 d . . . . .
C34 C 0.5946(12) 1.0003(9) 0.0806(9) 0.071(3) Uani 1 1 d . . . . .
H34A H 0.5184 1.0151 0.1104 0.085 Uiso 1 1 calc R U . . .
C35 C 0.6719(13) 1.0704(8) -0.0165(10) 0.080(4) Uani 1 1 d . . . . .
H35A H 0.6456 1.1323 -0.0492 0.096 Uiso 1 1 calc R U . . .
C36 C 0.7831(12) 1.0480(9) -0.0616(9) 0.077(4) Uani 1 1 d . . . . .
H36A H 0.8319 1.0937 -0.1252 0.092 Uiso 1 1 calc R U . . .
C37 C 0.8241(12) 0.9540(9) -0.0106(10) 0.075(4) Uani 1 1 d . . . . .
H37A H 0.9001 0.9383 -0.0395 0.089 Uiso 1 1 calc R U . . .
C38 C 0.7497(10) 0.8869(8) 0.0817(9) 0.061(3) Uani 1 1 d . . . . .
H38A H 0.7763 0.8245 0.1132 0.073 Uiso 1 1 calc R U . . .
C39 C 0.5282(10) 0.3907(7) 0.2610(8) 0.052(3) Uani 1 1 d . . . . .
C40 C 0.6407(12) 0.3870(8) 0.2000(9) 0.066(3) Uani 1 1 d . . . . .
H40A H 0.6878 0.4297 0.1987 0.079 Uiso 1 1 calc R U . . .
C41 C 0.6867(14) 0.3198(11) 0.1393(12) 0.100(5) Uani 1 1 d . . . . .
H41A H 0.7639 0.3155 0.1006 0.121 Uiso 1 1 calc R U . . .
C42 C 0.6159(15) 0.2603(10) 0.1376(11) 0.095(4) Uani 1 1 d . . . . .
H42A H 0.6456 0.2199 0.0926 0.114 Uiso 1 1 calc R U . . .
C43 C 0.5056(16) 0.2595(9) 0.1994(11) 0.095(4) Uani 1 1 d . . . . .
H43A H 0.4598 0.2160 0.2004 0.114 Uiso 1 1 calc R U . . .
C44 C 0.4588(12) 0.3244(8) 0.2629(9) 0.067(3) Uani 1 1 d . . . . .
H44A H 0.3821 0.3236 0.3063 0.080 Uiso 1 1 calc R U . . .
C45 C 0.5503(12) 0.5870(10) 0.0689(10) 0.078(4) Uani 1 1 d . . . . .
H45A H 0.5168 0.6397 0.0265 0.093 Uiso 1 1 calc R U . . .
H45B H 0.5044 0.5268 0.1034 0.093 Uiso 1 1 calc R U . . .
C46 C 0.6649(13) 0.5639(9) -0.0059(10) 0.069(3) Uani 1 1 d . . . . .
C47 C 0.7615(13) 0.4794(13) -0.1353(11) 0.101(5) Uani 1 1 d . . . . .
H47A H 0.8133 0.4683 -0.1024 0.121 Uiso 1 1 calc R U . . .
H47B H 0.7461 0.4139 -0.1336 0.121 Uiso 1 1 calc R U . . .
C48 C 0.8159(12) 0.5430(11) -0.2488(7) 0.156(3) Uani 1 1 d G . . . .
C49 C 0.8717(13) 0.6302(12) -0.2746(9) 0.156(3) Uani 1 1 d G . . . .
H49A H 0.8704 0.6498 -0.2194 0.187 Uiso 1 1 calc R U . . .
C50 C 0.9293(12) 0.6881(10) -0.3831(10) 0.156(3) Uani 1 1 d G . . . .
H50A H 0.9666 0.7464 -0.4004 0.187 Uiso 1 1 calc R U . . .
C51 C 0.9312(12) 0.6589(11) -0.4657(7) 0.156(3) Uani 1 1 d G . . . .
H51A H 0.9698 0.6976 -0.5383 0.187 Uiso 1 1 calc R U . . .
C52 C 0.8755(12) 0.5717(12) -0.4399(9) 0.156(3) Uani 1 1 d G . . . .
H52A H 0.8767 0.5522 -0.4951 0.187 Uiso 1 1 calc R U . . .
C53 C 0.8178(12) 0.5138(10) -0.3314(10) 0.156(3) Uani 1 1 d G . . . .
H53A H 0.7805 0.4555 -0.3141 0.187 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
Hg N2 2.239(8) . ?
Hg N1 2.316(7) . ?
Hg N3 2.389(8) . ?
Hg Cl 2.388(4) . ?
Hg C17 2.678(10) . ?
O1 C46 1.313(14) . ?
O1 C47 1.467(16) . ?
O2 C46 1.232(15) . ?
N1 C4 1.398(12) . ?
N1 C1 1.401(11) . ?
N2 C9 1.362(12) . ?
N2 C6 1.375(11) . ?
N3 C11 1.345(11) . ?
N3 C14 1.374(12) . ?
N4 C19 1.335(13) . ?
N4 C18 1.429(12) . ?
N4 C45 1.451(14) . ?
C1 C20 1.390(13) . ?
C1 C2 1.450(13) . ?
C2 C3 1.351(14) . ?
C2 H2A 0.9300 . ?
C3 C4 1.432(13) . ?
C3 H3B 0.9300 . ?
C4 C5 1.424(13) . ?
C5 C6 1.384(12) . ?
C5 C21 1.494(13) . ?
C6 C7 1.436(13) . ?
C7 C8 1.324(14) . ?
C7 H7A 0.9300 . ?
C8 C9 1.470(13) . ?
C8 H8A 0.9300 . ?
C9 C10 1.407(14) . ?
C10 C11 1.414(14) . ?
C10 C27 1.524(11) . ?
C11 C12 1.462(14) . ?
C12 C13 1.316(15) . ?
C12 H12A 0.9300 . ?
C13 C14 1.458(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.407(13) . ?
C15 C16 1.425(12) . ?
C15 C33 1.484(13) . ?
C16 C19 1.404(13) . ?
C16 C17 1.441(12) . ?
C17 C18 1.392(12) . ?
C17 H17A 0.9800 . ?
C18 C20 1.417(13) . ?
C19 H19A 0.9300 . ?
C20 C39 1.493(13) . ?
C21 C26 1.390(14) . ?
C21 C22 1.418(16) . ?
C22 C23 1.372(16) . ?
C22 H22A 0.9300 . ?
C23 C24 1.397(19) . ?
C23 H23A 0.9300 . ?
C24 C25 1.342(19) . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(16) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C38 1.365(15) . ?
C33 C34 1.409(16) . ?
C34 C35 1.435(16) . ?
C34 H34A 0.9300 . ?
C35 C36 1.361(18) . ?
C35 H35A 0.9300 . ?
C36 C37 1.425(18) . ?
C36 H36A 0.9300 . ?
C37 C38 1.372(15) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.362(16) . ?
C39 C44 1.408(15) . ?
C40 C41 1.404(16) . ?
C40 H40A 0.9300 . ?
C41 C42 1.38(2) . ?
C41 H41A 0.9300 . ?
C42 C43 1.34(2) . ?
C42 H42A 0.9300 . ?
C43 C44 1.404(15) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 C46 1.490(18) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C47 C48 1.456(17) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9300 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9300 . ?
C53 H53A 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
N2 Hg N1 80.9(3) . . ?
N2 Hg N3 79.1(3) . . ?
N1 Hg N3 125.4(3) . . ?
N2 Hg Cl 138.2(3) . . ?
N1 Hg Cl 119.7(2) . . ?
N3 Hg Cl 108.8(2) . . ?
N2 Hg C17 118.8(3) . . ?
N1 Hg C17 72.6(3) . . ?
N3 Hg C17 73.9(3) . . ?
Cl Hg C17 102.5(2) . . ?
C46 O1 C47 115.2(12) . . ?
C4 N1 C1 105.7(7) . . ?
C4 N1 Hg 121.9(6) . . ?
C1 N1 Hg 129.4(6) . . ?
C9 N2 C6 108.9(8) . . ?
C9 N2 Hg 120.3(6) . . ?
C6 N2 Hg 121.5(6) . . ?
C11 N3 C14 106.5(8) . . ?
C11 N3 Hg 120.6(7) . . ?
C14 N3 Hg 127.1(6) . . ?
C19 N4 C18 110.2(8) . . ?
C19 N4 C45 119.4(9) . . ?
C18 N4 C45 130.0(9) . . ?
C20 C1 N1 124.0(8) . . ?
C20 C1 C2 127.0(9) . . ?
N1 C1 C2 109.0(8) . . ?
C3 C2 C1 107.5(9) . . ?
C3 C2 H2A 126.3 . . ?
C1 C2 H2A 126.3 . . ?
C2 C3 C4 108.1(9) . . ?
C2 C3 H3B 125.9 . . ?
C4 C3 H3B 125.9 . . ?
N1 C4 C5 124.6(8) . . ?
N1 C4 C3 109.6(8) . . ?
C5 C4 C3 125.8(8) . . ?
C6 C5 C4 127.7(9) . . ?
C6 C5 C21 117.3(8) . . ?
C4 C5 C21 115.0(8) . . ?
N2 C6 C5 125.3(9) . . ?
N2 C6 C7 106.7(8) . . ?
C5 C6 C7 127.9(9) . . ?
C8 C7 C6 110.4(9) . . ?
C8 C7 H7A 124.8 . . ?
C6 C7 H7A 124.8 . . ?
C7 C8 C9 105.9(9) . . ?
C7 C8 H8A 127.1 . . ?
C9 C8 H8A 127.1 . . ?
N2 C9 C10 127.4(9) . . ?
N2 C9 C8 108.1(8) . . ?
C10 C9 C8 124.3(9) . . ?
C9 C10 C11 125.5(9) . . ?
C9 C10 C27 117.6(9) . . ?
C11 C10 C27 116.9(8) . . ?
N3 C11 C10 125.8(9) . . ?
N3 C11 C12 109.5(9) . . ?
C10 C11 C12 124.5(9) . . ?
C13 C12 C11 107.6(9) . . ?
C13 C12 H12A 126.2 . . ?
C11 C12 H12A 126.2 . . ?
C12 C13 C14 106.8(9) . . ?
C12 C13 H13A 126.6 . . ?
C14 C13 H13A 126.6 . . ?
N3 C14 C15 125.4(9) . . ?
N3 C14 C13 109.3(8) . . ?
C15 C14 C13 125.2(9) . . ?
C14 C15 C16 122.3(9) . . ?
C14 C15 C33 120.2(8) . . ?
C16 C15 C33 117.5(8) . . ?
C19 C16 C15 123.7(9) . . ?
C19 C16 C17 105.3(8) . . ?
C15 C16 C17 130.6(8) . . ?
C18 C17 C16 109.1(8) . . ?
C18 C17 Hg 102.2(7) . . ?
C16 C17 Hg 101.8(6) . . ?
C18 C17 H17A 114.1 . . ?
C16 C17 H17A 114.1 . . ?
Hg C17 H17A 114.1 . . ?
C17 C18 C20 128.5(9) . . ?
C17 C18 N4 105.4(8) . . ?
C20 C18 N4 125.9(9) . . ?
N4 C19 C16 109.9(9) . . ?
N4 C19 H19A 125.0 . . ?
C16 C19 H19A 125.0 . . ?
C1 C20 C18 122.1(9) . . ?
C1 C20 C39 119.4(9) . . ?
C18 C20 C39 118.5(9) . . ?
C26 C21 C22 118.5(10) . . ?
C26 C21 C5 120.2(10) . . ?
C22 C21 C5 121.3(10) . . ?
C23 C22 C21 119.4(12) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 121.3(12) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C25 C24 C23 118.7(11) . . ?
C25 C24 H24A 120.7 . . ?
C23 C24 H24A 120.7 . . ?
C24 C25 C26 122.3(13) . . ?
C24 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C25 C26 C21 119.7(12) . . ?
C25 C26 H26A 120.2 . . ?
C21 C26 H26A 120.2 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C10 118.9(7) . . ?
C32 C27 C10 121.1(7) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
C38 C33 C34 119.9(9) . . ?
C38 C33 C15 120.7(9) . . ?
C34 C33 C15 119.3(10) . . ?
C33 C34 C35 117.7(12) . . ?
C33 C34 H34A 121.1 . . ?
C35 C34 H34A 121.1 . . ?
C36 C35 C34 121.3(12) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C37 119.6(11) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C38 C37 C36 118.9(12) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
C33 C38 C37 122.6(11) . . ?
C33 C38 H38A 118.7 . . ?
C37 C38 H38A 118.7 . . ?
C40 C39 C44 118.5(10) . . ?
C40 C39 C20 120.0(9) . . ?
C44 C39 C20 121.5(10) . . ?
C39 C40 C41 120.9(12) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C42 C41 C40 119.2(14) . . ?
C42 C41 H41A 120.4 . . ?
C40 C41 H41A 120.4 . . ?
C43 C42 C41 121.2(13) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C42 C43 C44 120.0(14) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C39 C44 C43 120.0(13) . . ?
C39 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
N4 C45 C46 112.7(11) . . ?
N4 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
N4 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
O2 C46 O1 125.5(13) . . ?
O2 C46 C45 125.6(12) . . ?
O1 C46 C45 108.9(12) . . ?
C48 C47 O1 114.8(14) . . ?
C48 C47 H47A 108.6 . . ?
O1 C47 H47A 108.6 . . ?
C48 C47 H47B 108.6 . . ?
O1 C47 H47B 108.6 . . ?
H47A C47 H47B 107.5 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C47 119.7(11) . . ?
C53 C48 C47 120.2(11) . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C48 C53 H53A 120.0 . . ?

_refine_diff_density_max         2.085
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.145


_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?
####################################################################### 
# 
# 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_hgcl2510
_database_code_depnum_ccdc_archive 'CCDC 1847388'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H35 Cl Hg N4 O2'
_chemical_formula_sum            'C48 H35 Cl Hg N4 O2'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            blue
_diffrn_ambient_temperature      153(2)
_chemical_formula_weight         935.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   12.8320(7)
_cell_length_b                   13.2218(6)
_cell_length_c                   13.3518(7)
_cell_angle_alpha                69.5970(16)
_cell_angle_beta                 67.6389(17)
_cell_angle_gamma                70.6685(16)
_cell_volume                     1911.40(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      3.147
_cell_measurement_theta_max      26.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.143
_shelx_estimated_absorpt_T_min   0.246
_shelx_estimated_absorpt_T_max   0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5392
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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            33188
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.114
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7831
_reflns_number_gt                7150
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0367P)²+5.8766P] 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         7831
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Hg Hg 0.49629(2) 0.31244(2) 0.37033(2) 0.02032(6) Uani 1 1 d . . . . .
Cl Cl 0.33063(9) 0.26043(10) 0.38250(11) 0.0334(3) Uani 1 1 d . . . . .
O1 O -0.0953(3) 0.4660(3) 0.7000(3) 0.0365(8) Uani 1 1 d . . . . .
O2 O 0.0195(3) 0.3800(3) 0.8129(3) 0.0400(8) Uani 1 1 d . . . . .
N1 N 0.4586(3) 0.5052(2) 0.3460(3) 0.0136(6) Uani 1 1 d . . . . .
N2 N 0.6712(3) 0.3383(3) 0.2686(3) 0.0142(6) Uani 1 1 d . . . . .
N3 N 0.6082(3) 0.1742(2) 0.4826(3) 0.0151(6) Uani 1 1 d . . . . .
N4 N 0.2132(3) 0.3601(3) 0.6231(3) 0.0183(7) Uani 1 1 d . . . . .
C1 C 0.3603(3) 0.5723(3) 0.4014(3) 0.0138(7) Uani 1 1 d . . . . .
C2 C 0.3585(3) 0.6868(3) 0.3389(3) 0.0170(8) Uani 1 1 d . . . . .
H2A H 0.3018 0.7499 0.3586 0.020 Uiso 1 1 calc R U . . .
C3 C 0.4525(3) 0.6872(3) 0.2473(3) 0.0174(8) Uani 1 1 d . . . . .
H3A H 0.4737 0.7504 0.1903 0.021 Uiso 1 1 calc R U . . .
C4 C 0.5154(3) 0.5714(3) 0.2528(3) 0.0139(7) Uani 1 1 d . . . . .
C5 C 0.6217(3) 0.5374(3) 0.1733(3) 0.0158(7) Uani 1 1 d . . . . .
C6 C 0.6912(3) 0.4301(3) 0.1811(3) 0.0152(7) Uani 1 1 d . . . . .
C7 C 0.8020(3) 0.3972(3) 0.1012(3) 0.0194(8) Uani 1 1 d . . . . .
H7A H 0.8374 0.4439 0.0325 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8455(3) 0.2904(3) 0.1410(3) 0.0209(8) Uani 1 1 d . . . . .
H8A H 0.9166 0.2470 0.1052 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7650(3) 0.2520(3) 0.2482(3) 0.0164(8) Uani 1 1 d . . . . .
C10 C 0.7856(3) 0.1492(3) 0.3235(3) 0.0176(8) Uani 1 1 d . . . . .
C11 C 0.7146(3) 0.1167(3) 0.4351(3) 0.0175(8) Uani 1 1 d . . . . .
C12 C 0.7454(4) 0.0140(3) 0.5151(4) 0.0267(10) Uani 1 1 d . . . . .
H12A H 0.8158 -0.0407 0.5031 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6558(3) 0.0104(3) 0.6094(4) 0.0251(9) Uani 1 1 d . . . . .
H13A H 0.6514 -0.0471 0.6767 0.030 Uiso 1 1 calc R U . . .
C14 C 0.5673(3) 0.1103(3) 0.5896(3) 0.0171(8) Uani 1 1 d . . . . .
C15 C 0.4582(3) 0.1355(3) 0.6625(3) 0.0173(8) Uani 1 1 d . . . . .
C16 C 0.3800(3) 0.2417(3) 0.6408(3) 0.0158(8) Uani 1 1 d . . . . .
C17 C 0.4030(3) 0.3470(3) 0.5780(3) 0.0144(7) Uani 1 1 d . . . . .
H17A H 0.466(4) 0.365(3) 0.557(3) 0.006(9) Uiso 1 1 d . . . . .
C18 C 0.3000(3) 0.4208(3) 0.5647(3) 0.0142(7) Uani 1 1 d . . . . .
C19 C 0.2601(3) 0.2561(3) 0.6673(3) 0.0178(8) Uani 1 1 d . . . . .
H19A H 0.2186 0.1997 0.7106 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2794(3) 0.5341(3) 0.5012(3) 0.0133(7) Uani 1 1 d . . . . .
C21 C 0.6696(3) 0.6262(3) 0.0763(3) 0.0171(8) Uani 1 1 d . . . . .
C22 C 0.6184(4) 0.6807(4) -0.0089(4) 0.0294(10) Uani 1 1 d . . . . .
H22A H 0.5524 0.6612 -0.0065 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6634(5) 0.7636(4) -0.0976(4) 0.0390(12) Uani 1 1 d . . . . .
H23A H 0.6278 0.8007 -0.1555 0.047 Uiso 1 1 calc R U . . .
C24 C 0.7589(5) 0.7919(4) -0.1020(4) 0.0368(12) Uani 1 1 d . . . . .
H24A H 0.7892 0.8486 -0.1628 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8104(4) 0.7386(4) -0.0191(4) 0.0330(11) Uani 1 1 d . . . . .
H25A H 0.8767 0.7583 -0.0227 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7664(4) 0.6557(4) 0.0706(4) 0.0246(9) Uani 1 1 d . . . . .
H26A H 0.8026 0.6193 0.1281 0.030 Uiso 1 1 calc R U . . .
C27 C 0.8951(3) 0.0657(3) 0.2853(3) 0.0225(9) Uani 1 1 d . . . . .
C28 C 0.9035(5) 0.0102(5) 0.2103(5) 0.0472(15) Uani 1 1 d . . . . .
H28A H 0.8407 0.0260 0.1818 0.057 Uiso 1 1 calc R U . . .
C29 C 1.0039(6) -0.0686(5) 0.1767(5) 0.064(2) Uani 1 1 d . . . . .
H29A H 1.0094 -0.1067 0.1257 0.077 Uiso 1 1 calc R U . . .
C30 C 1.0956(5) -0.0915(5) 0.2178(5) 0.0517(17) Uani 1 1 d . . . . .
H30A H 1.1640 -0.1450 0.1945 0.062 Uiso 1 1 calc R U . . .
C31 C 1.0879(4) -0.0371(4) 0.2920(5) 0.0397(13) Uani 1 1 d . . . . .
H31A H 1.1510 -0.0526 0.3199 0.048 Uiso 1 1 calc R U . . .
C32 C 0.9873(4) 0.0406(3) 0.3262(4) 0.0302(10) Uani 1 1 d . . . . .
H32A H 0.9818 0.0772 0.3785 0.036 Uiso 1 1 calc R U . . .
C33 C 0.4156(3) 0.0478(3) 0.7623(3) 0.0196(8) Uani 1 1 d . . . . .
C34 C 0.4241(4) -0.0567(3) 0.7524(4) 0.0231(9) Uani 1 1 d . . . . .
H34A H 0.4565 -0.0718 0.6808 0.028 Uiso 1 1 calc R U . . .
C35 C 0.3858(4) -0.1381(3) 0.8460(4) 0.0280(10) Uani 1 1 d . . . . .
H35A H 0.3914 -0.2085 0.8382 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3401(4) -0.1183(4) 0.9498(4) 0.0350(11) Uani 1 1 d . . . . .
H36A H 0.3156 -0.1752 1.0142 0.042 Uiso 1 1 calc R U . . .
C37 C 0.3298(5) -0.0148(4) 0.9600(4) 0.0447(14) Uani 1 1 d . . . . .
H37A H 0.2972 -0.0003 1.0319 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3662(4) 0.0679(4) 0.8673(4) 0.0321(11) Uani 1 1 d . . . . .
H38A H 0.3573 0.1391 0.8756 0.039 Uiso 1 1 calc R U . . .
C39 C 0.1678(3) 0.6097(3) 0.5435(3) 0.0136(7) Uani 1 1 d . . . . .
C40 C 0.1239(3) 0.6054(3) 0.6570(3) 0.0169(8) Uani 1 1 d . . . . .
H40A H 0.1687 0.5589 0.7057 0.020 Uiso 1 1 calc R U . . .
C41 C 0.0151(3) 0.6686(3) 0.7001(4) 0.0220(8) Uani 1 1 d . . . . .
H41A H -0.0145 0.6644 0.7780 0.026 Uiso 1 1 calc R U . . .
C42 C -0.0503(3) 0.7377(3) 0.6297(4) 0.0225(9) Uani 1 1 d . . . . .
H42A H -0.1254 0.7798 0.6593 0.027 Uiso 1 1 calc R U . . .
C43 C -0.0058(3) 0.7452(3) 0.5163(4) 0.0224(9) Uani 1 1 d . . . . .
H43A H -0.0494 0.7945 0.4675 0.027 Uiso 1 1 calc R U . . .
C44 C 0.1020(3) 0.6813(3) 0.4729(3) 0.0193(8) Uani 1 1 d . . . . .
H44A H 0.1313 0.6862 0.3949 0.023 Uiso 1 1 calc R U . . .
C45 C 0.0960(4) 0.3912(4) 0.6148(4) 0.0279(10) Uani 1 1 d . . . . .
H45A H 0.0832 0.3315 0.5952 0.033 Uiso 1 1 calc R U . . .
H45B H 0.0880 0.4594 0.5537 0.033 Uiso 1 1 calc R U . . .
C46 C 0.0047(4) 0.4109(4) 0.7223(4) 0.0270(10) Uani 1 1 d . . . . .
C47 C -0.1941(4) 0.4964(5) 0.7933(4) 0.0409(12) Uani 1 1 d . . . . .
H47A H -0.2471 0.5651 0.7647 0.049 Uiso 1 1 calc R U . . .
H47B H -0.1666 0.5114 0.8456 0.049 Uiso 1 1 calc R U . . .
C48 C -0.2571(6) 0.4067(6) 0.8538(6) 0.0615(18) Uani 1 1 d . . . . .
H48A H -0.3229 0.4288 0.9160 0.092 Uiso 1 1 calc R U . . .
H48B H -0.2853 0.3927 0.8023 0.092 Uiso 1 1 calc R U . . .
H48C H -0.2049 0.3391 0.8831 0.092 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
Hg N2 2.205(3) . ?
Hg N1 2.358(3) . ?
Hg Cl 2.3760(11) . ?
Hg N3 2.375(3) . ?
Hg C17 2.707(4) . ?
O1 C46 1.338(5) . ?
O1 C47 1.460(6) . ?
O2 C46 1.201(6) . ?
N1 C4 1.349(5) . ?
N1 C1 1.389(5) . ?
N2 C9 1.372(4) . ?
N2 C6 1.376(5) . ?
N3 C11 1.353(5) . ?
N3 C14 1.383(5) . ?
N4 C19 1.325(5) . ?
N4 C18 1.409(5) . ?
N4 C45 1.460(5) . ?
C1 C20 1.390(5) . ?
C1 C2 1.448(5) . ?
C2 C3 1.351(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.466(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.419(5) . ?
C5 C6 1.396(5) . ?
C5 C21 1.499(5) . ?
C6 C7 1.452(5) . ?
C7 C8 1.330(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.446(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.393(5) . ?
C10 C11 1.420(5) . ?
C10 C27 1.508(5) . ?
C11 C12 1.448(5) . ?
C12 C13 1.342(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.448(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.378(5) . ?
C15 C16 1.437(5) . ?
C15 C33 1.486(5) . ?
C16 C17 1.413(5) . ?
C16 C19 1.403(5) . ?
C17 C18 1.392(5) . ?
C17 H17A 0.83(4) . ?
C18 C20 1.434(5) . ?
C19 H19A 0.9500 . ?
C20 C39 1.483(5) . ?
C21 C22 1.388(6) . ?
C21 C26 1.390(6) . ?
C22 C23 1.390(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.370(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.364(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C32 1.384(6) . ?
C27 C28 1.389(7) . ?
C28 C29 1.395(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.384(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.373(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.389(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.382(6) . ?
C33 C34 1.397(6) . ?
C34 C35 1.381(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.365(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.381(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.378(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.389(5) . ?
C39 C44 1.397(5) . ?
C40 C41 1.389(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.385(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.386(5) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C46 1.510(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C47 C48 1.478(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
N2 Hg N1 81.24(11) . . ?
N2 Hg Cl 147.04(9) . . ?
N1 Hg Cl 110.96(8) . . ?
N2 Hg N3 79.56(11) . . ?
N1 Hg N3 125.49(11) . . ?
Cl Hg N3 112.71(8) . . ?
N2 Hg C17 120.08(12) . . ?
N1 Hg C17 73.54(11) . . ?
Cl Hg C17 92.88(9) . . ?
N3 Hg C17 73.30(11) . . ?
C46 O1 C47 116.8(4) . . ?
C4 N1 C1 107.8(3) . . ?
C4 N1 Hg 122.1(2) . . ?
C1 N1 Hg 127.7(2) . . ?
C9 N2 C6 108.0(3) . . ?
C9 N2 Hg 122.4(2) . . ?
C6 N2 Hg 123.3(2) . . ?
C11 N3 C14 107.2(3) . . ?
C11 N3 Hg 120.9(3) . . ?
C14 N3 Hg 127.0(2) . . ?
C19 N4 C18 109.8(3) . . ?
C19 N4 C45 120.9(3) . . ?
C18 N4 C45 127.4(3) . . ?
N1 C1 C20 124.8(3) . . ?
N1 C1 C2 108.6(3) . . ?
C20 C1 C2 126.6(3) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 H2A 126.3 . . ?
C1 C2 H2A 126.3 . . ?
C2 C3 C4 106.9(3) . . ?
C2 C3 H3A 126.5 . . ?
C4 C3 H3A 126.5 . . ?
N1 C4 C5 126.6(3) . . ?
N1 C4 C3 109.3(3) . . ?
C5 C4 C3 124.1(3) . . ?
C6 C5 C4 126.3(3) . . ?
C6 C5 C21 116.3(3) . . ?
C4 C5 C21 117.2(3) . . ?
N2 C6 C5 126.4(3) . . ?
N2 C6 C7 107.7(3) . . ?
C5 C6 C7 125.7(3) . . ?
C8 C7 C6 108.1(3) . . ?
C8 C7 H7A 125.9 . . ?
C6 C7 H7A 125.9 . . ?
C7 C8 C9 107.8(3) . . ?
C7 C8 H8A 126.1 . . ?
C9 C8 H8A 126.1 . . ?
N2 C9 C10 125.8(3) . . ?
N2 C9 C8 108.3(3) . . ?
C10 C9 C8 125.5(3) . . ?
C9 C10 C11 125.8(3) . . ?
C9 C10 C27 117.6(3) . . ?
C11 C10 C27 116.6(3) . . ?
N3 C11 C10 126.1(3) . . ?
N3 C11 C12 109.6(3) . . ?
C10 C11 C12 124.2(3) . . ?
C13 C12 C11 107.2(3) . . ?
C13 C12 H12A 126.4 . . ?
C11 C12 H12A 126.4 . . ?
C12 C13 C14 107.4(4) . . ?
C12 C13 H13A 126.3 . . ?
C14 C13 H13A 126.3 . . ?
C15 C14 N3 125.3(3) . . ?
C15 C14 C13 126.0(4) . . ?
N3 C14 C13 108.6(3) . . ?
C14 C15 C16 122.2(3) . . ?
C14 C15 C33 119.3(3) . . ?
C16 C15 C33 118.3(3) . . ?
C17 C16 C19 105.5(3) . . ?
C17 C16 C15 130.2(3) . . ?
C19 C16 C15 123.7(3) . . ?
C18 C17 C16 108.8(3) . . ?
C18 C17 Hg 98.4(2) . . ?
C16 C17 Hg 99.7(2) . . ?
C18 C17 H17A 124(3) . . ?
C16 C17 H17A 127(3) . . ?
Hg C17 H17A 79(3) . . ?
C17 C18 N4 105.9(3) . . ?
C17 C18 C20 130.1(3) . . ?
N4 C18 C20 123.9(3) . . ?
N4 C19 C16 110.0(3) . . ?
N4 C19 H19A 125.0 . . ?
C16 C19 H19A 125.0 . . ?
C1 C20 C18 121.4(3) . . ?
C1 C20 C39 120.5(3) . . ?
C18 C20 C39 118.1(3) . . ?
C22 C21 C26 118.8(4) . . ?
C22 C21 C5 121.1(4) . . ?
C26 C21 C5 120.1(4) . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 120.3(5) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 120.1(4) . . ?
C21 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C32 C27 C28 118.9(4) . . ?
C32 C27 C10 121.0(4) . . ?
C28 C27 C10 120.1(4) . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C30 C29 C28 120.1(6) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C30 C31 C32 119.7(5) . . ?
C30 C31 H31A 120.2 . . ?
C32 C31 H31A 120.2 . . ?
C31 C32 C27 121.1(5) . . ?
C31 C32 H32A 119.4 . . ?
C27 C32 H32A 119.4 . . ?
C38 C33 C34 118.4(4) . . ?
C38 C33 C15 120.6(4) . . ?
C34 C33 C15 121.0(4) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C36 C37 C38 120.9(4) . . ?
C36 C37 H37A 119.6 . . ?
C38 C37 H37A 119.6 . . ?
C33 C38 C37 120.3(4) . . ?
C33 C38 H38A 119.8 . . ?
C37 C38 H38A 119.8 . . ?
C40 C39 C44 118.7(3) . . ?
C40 C39 C20 119.6(3) . . ?
C44 C39 C20 121.6(3) . . ?
C39 C40 C41 120.7(4) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C43 C44 C39 120.3(4) . . ?
C43 C44 H44A 119.9 . . ?
C39 C44 H44A 119.9 . . ?
N4 C45 C46 112.5(4) . . ?
N4 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
N4 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
O2 C46 O1 126.0(4) . . ?
O2 C46 C45 125.4(4) . . ?
O1 C46 C45 108.5(4) . . ?
O1 C47 C48 110.9(5) . . ?
O1 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
O1 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_refine_diff_density_max         1.179
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.119

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_h-m   P-1
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?
