# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_n130626b
_database_code_depnum_ccdc_archive 'CCDC 1033244'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H34 Cl6 N4 O2 Pd2'
_chemical_formula_weight         932.13

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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   11.0130(4)
_cell_length_b                   21.5815(8)
_cell_length_c                   28.9932(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6891.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      28.18

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3712
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7682
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33822
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6044
_reflns_number_gt                5391
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0267P)²+12.7700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6044
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.30065(2) 0.118744(10) 0.114956(8) 0.01937(7) Uani 1 1 d . . .
Pd2 Pd 0.59706(2) 0.142911(11) 0.144266(8) 0.02083(7) Uani 1 1 d . . .
Cl1 Cl 0.70226(7) 0.15874(3) 0.21088(3) 0.02664(18) Uani 1 1 d . . .
Cl2 Cl 0.76839(7) 0.15690(4) 0.10195(3) 0.03020(19) Uani 1 1 d . . .
Cl3 Cl 0.48594(7) 0.12475(4) 0.07729(3) 0.02832(18) Uani 1 1 d . . .
Cl4 Cl 0.41336(7) 0.12743(4) 0.18355(3) 0.02391(17) Uani 1 1 d . . .
Cl5 Cl 0.12178(7) 0.11303(3) 0.15432(3) 0.02305(17) Uani 1 1 d . . .
Cl6 Cl 0.20233(8) 0.11448(4) 0.04594(3) 0.0347(2) Uani 1 1 d . . .
O1 O 0.51943(18) 0.83978(9) 0.23995(7) 0.0170(4) Uani 1 1 d . . .
O2 O 0.58446(18) 0.95239(8) 0.24701(7) 0.0160(4) Uani 1 1 d . . .
N1 N 0.5351(2) 0.78664(12) 0.07416(8) 0.0214(6) Uani 1 1 d . . .
N2 N 0.4691(2) 0.79401(11) 0.14498(8) 0.0167(5) Uani 1 1 d . . .
N3 N 0.8154(2) 0.98294(11) 0.18823(8) 0.0148(5) Uani 1 1 d . . .
N4 N 0.8845(2) 0.98998(11) 0.11749(8) 0.0174(5) Uani 1 1 d . . .
C1 C 0.4626(3) 0.75101(17) -0.00244(11) 0.0312(8) Uani 1 1 d . . .
H1A H 0.4069 0.7204 0.0108 0.047 Uiso 1 1 calc R . .
H1B H 0.4906 0.7366 -0.0327 0.047 Uiso 1 1 calc R . .
H1C H 0.4204 0.7907 -0.0060 0.047 Uiso 1 1 calc R . .
C2 C 0.5704(3) 0.75927(16) 0.02919(11) 0.0281(8) Uani 1 1 d . . .
H2A H 0.6091 0.7185 0.0345 0.034 Uiso 1 1 calc R . .
H2B H 0.6308 0.7865 0.0141 0.034 Uiso 1 1 calc R . .
C3 C 0.5315(3) 0.84952(15) 0.08414(10) 0.0212(7) Uani 1 1 d . . .
C4 C 0.4899(3) 0.85434(14) 0.12977(10) 0.0176(6) Uani 1 1 d . . .
C5 C 0.4760(3) 0.91174(14) 0.15064(11) 0.0200(7) Uani 1 1 d . . .
H5 H 0.4490 0.9156 0.1816 0.024 Uiso 1 1 calc R . .
C6 C 0.5033(3) 0.96317(15) 0.12398(11) 0.0251(7) Uani 1 1 d . . .
H6 H 0.4934 1.0033 0.1369 0.030 Uiso 1 1 calc R . .
C7 C 0.5451(3) 0.95780(16) 0.07860(12) 0.0282(8) Uani 1 1 d . . .
H7 H 0.5635 0.9943 0.0617 0.034 Uiso 1 1 calc R . .
C8 C 0.5602(3) 0.90112(15) 0.05775(11) 0.0248(7) Uani 1 1 d . . .
H8 H 0.5889 0.8975 0.0270 0.030 Uiso 1 1 calc R . .
C9 C 0.4964(3) 0.75548(15) 0.11077(10) 0.0207(7) Uani 1 1 d . . .
H9 H 0.4892 0.7117 0.1123 0.025 Uiso 1 1 calc R . .
C10 C 0.4119(3) 0.77457(14) 0.18872(10) 0.0190(6) Uani 1 1 d . . .
H10A H 0.3807 0.7318 0.1849 0.023 Uiso 1 1 calc R . .
H10B H 0.3412 0.8018 0.1947 0.023 Uiso 1 1 calc R . .
C11 C 0.4934(3) 0.77603(13) 0.23045(10) 0.0180(6) Uani 1 1 d . . .
H11A H 0.4522 0.7567 0.2572 0.022 Uiso 1 1 calc R . .
H11B H 0.5694 0.7530 0.2242 0.022 Uiso 1 1 calc R . .
C12 C 0.5724(2) 0.85388(13) 0.28122(9) 0.0141(6) Uani 1 1 d . . .
C13 C 0.5944(2) 0.81348(13) 0.31635(10) 0.0165(6) Uani 1 1 d . . .
H13 H 0.5760 0.7708 0.3125 0.020 Uiso 1 1 calc R . .
C14 C 0.6446(2) 0.83454(14) 0.35858(10) 0.0161(6) Uani 1 1 d . . .
C15 C 0.6690(3) 0.79325(15) 0.39536(10) 0.0211(7) Uani 1 1 d . . .
H15 H 0.6526 0.7503 0.3918 0.025 Uiso 1 1 calc R . .
C16 C 0.7160(3) 0.81477(16) 0.43594(10) 0.0239(7) Uani 1 1 d . . .
H16 H 0.7330 0.7865 0.4602 0.029 Uiso 1 1 calc R . .
C17 C 0.7394(3) 0.87795(16) 0.44222(11) 0.0243(7) Uani 1 1 d . . .
H17 H 0.7707 0.8923 0.4708 0.029 Uiso 1 1 calc R . .
C18 C 0.7173(3) 0.91955(15) 0.40705(10) 0.0200(6) Uani 1 1 d . . .
H18 H 0.7333 0.9624 0.4115 0.024 Uiso 1 1 calc R . .
C19 C 0.6708(2) 0.89842(14) 0.36426(10) 0.0158(6) Uani 1 1 d . . .
C20 C 0.6518(3) 0.93953(13) 0.32656(10) 0.0156(6) Uani 1 1 d . . .
H20 H 0.6717 0.9822 0.3296 0.019 Uiso 1 1 calc R . .
C21 C 0.6051(2) 0.91800(13) 0.28594(10) 0.0150(6) Uani 1 1 d . . .
C22 C 0.6472(3) 1.01071(13) 0.24269(10) 0.0174(6) Uani 1 1 d . . .
H22A H 0.6336 1.0355 0.2710 0.021 Uiso 1 1 calc R . .
H22B H 0.6127 1.0340 0.2164 0.021 Uiso 1 1 calc R . .
C23 C 0.7830(3) 1.00277(14) 0.23533(10) 0.0181(6) Uani 1 1 d . . .
H23A H 0.8240 1.0426 0.2420 0.022 Uiso 1 1 calc R . .
H23B H 0.8139 0.9717 0.2575 0.022 Uiso 1 1 calc R . .
C24 C 0.8119(2) 0.92325(13) 0.16958(10) 0.0147(6) Uani 1 1 d . . .
C25 C 0.8551(3) 0.92816(13) 0.12469(10) 0.0169(6) Uani 1 1 d . . .
C26 C 0.8650(3) 0.87661(14) 0.09581(11) 0.0201(6) Uani 1 1 d . . .
H26 H 0.8944 0.8800 0.0651 0.024 Uiso 1 1 calc R . .
C27 C 0.8297(3) 0.82045(14) 0.11427(11) 0.0211(7) Uani 1 1 d . . .
H27 H 0.8347 0.7842 0.0957 0.025 Uiso 1 1 calc R . .
C28 C 0.7867(3) 0.81547(14) 0.15962(11) 0.0200(7) Uani 1 1 d . . .
H28 H 0.7633 0.7759 0.1709 0.024 Uiso 1 1 calc R . .
C29 C 0.7774(2) 0.86634(13) 0.18838(11) 0.0172(6) Uani 1 1 d . . .
H29 H 0.7492 0.8628 0.2192 0.021 Uiso 1 1 calc R . .
C30 C 0.8595(3) 1.02086(14) 0.15592(10) 0.0176(6) Uani 1 1 d . . .
H30 H 0.8713 1.0641 0.1599 0.021 Uiso 1 1 calc R . .
C31 C 0.9400(3) 1.01672(14) 0.07581(10) 0.0229(7) Uani 1 1 d . . .
H31A H 1.0101 0.9909 0.0664 0.028 Uiso 1 1 calc R . .
H31B H 0.9706 1.0588 0.0829 0.028 Uiso 1 1 calc R . .
C32 C 0.8507(3) 1.02056(16) 0.03627(11) 0.0297(8) Uani 1 1 d . . .
H32A H 0.8215 0.9789 0.0287 0.045 Uiso 1 1 calc R . .
H32B H 0.8909 1.0386 0.0093 0.045 Uiso 1 1 calc R . .
H32C H 0.7818 1.0466 0.0453 0.045 Uiso 1 1 calc R . .


_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
Pd1 Cl6 2.2771(9) . ?
Pd1 Cl5 2.2800(8) . ?
Pd1 Cl3 2.3181(8) . ?
Pd1 Cl4 2.3518(8) . ?
Pd2 Cl2 2.2708(8) . ?
Pd2 Cl1 2.2779(8) . ?
Pd2 Cl3 2.3285(9) . ?
Pd2 Cl4 2.3456(8) . ?
O1 C12 1.366(3) . ?
O1 C11 1.432(3) . ?
O2 C21 1.370(3) . ?
O2 C22 1.442(3) . ?
N1 C9 1.327(4) . ?
N1 C3 1.388(4) . ?
N1 C2 1.483(4) . ?
N2 C9 1.329(4) . ?
N2 C4 1.394(4) . ?
N2 C10 1.477(4) . ?
N3 C30 1.335(4) . ?
N3 C24 1.398(4) . ?
N3 C23 1.475(4) . ?
N4 C30 1.328(4) . ?
N4 C25 1.389(4) . ?
N4 C31 1.472(4) . ?
C1 C2 1.510(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.388(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.399(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.507(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.363(4) . ?
C12 C21 1.436(4) . ?
C13 C14 1.418(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(4) . ?
C14 C19 1.418(4) . ?
C15 C16 1.367(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.423(4) . ?
C20 C21 1.366(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.520(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.390(4) . ?
C24 C29 1.396(4) . ?
C25 C26 1.397(4) . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.513(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
Cl6 Pd1 Cl5 91.54(3) . . ?
Cl6 Pd1 Cl3 90.39(3) . . ?
Cl5 Pd1 Cl3 178.07(3) . . ?
Cl6 Pd1 Cl4 175.80(3) . . ?
Cl5 Pd1 Cl4 92.12(3) . . ?
Cl3 Pd1 Cl4 85.95(3) . . ?
Cl2 Pd2 Cl1 90.89(3) . . ?
Cl2 Pd2 Cl3 90.49(3) . . ?
Cl1 Pd2 Cl3 178.36(3) . . ?
Cl2 Pd2 Cl4 176.34(3) . . ?
Cl1 Pd2 Cl4 92.77(3) . . ?
Cl3 Pd2 Cl4 85.85(3) . . ?
Pd1 Cl3 Pd2 94.54(3) . . ?
Pd2 Cl4 Pd1 93.21(3) . . ?
C12 O1 C11 117.9(2) . . ?
C21 O2 C22 117.7(2) . . ?
C9 N1 C3 108.6(2) . . ?
C9 N1 C2 125.8(3) . . ?
C3 N1 C2 125.5(3) . . ?
C9 N2 C4 108.1(2) . . ?
C9 N2 C10 124.0(3) . . ?
C4 N2 C10 127.4(2) . . ?
C30 N3 C24 107.7(2) . . ?
C30 N3 C23 124.0(2) . . ?
C24 N3 C23 128.2(2) . . ?
C30 N4 C25 107.9(2) . . ?
C30 N4 C31 125.4(2) . . ?
C25 N4 C31 126.7(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 112.0(3) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 N1 131.5(3) . . ?
C8 C3 C4 122.3(3) . . ?
N1 C3 C4 106.2(3) . . ?
C5 C4 N2 132.7(3) . . ?
C5 C4 C3 120.9(3) . . ?
N2 C4 C3 106.4(3) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 H5 121.7 . . ?
C4 C5 H5 121.7 . . ?
C5 C6 C7 122.0(3) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C3 116.3(3) . . ?
C7 C8 H8 121.8 . . ?
C3 C8 H8 121.8 . . ?
N1 C9 N2 110.6(3) . . ?
N1 C9 H9 124.7 . . ?
N2 C9 H9 124.7 . . ?
N2 C10 C11 115.4(2) . . ?
N2 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
O1 C11 C10 107.1(2) . . ?
O1 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
O1 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C13 C12 O1 126.0(3) . . ?
C13 C12 C21 120.0(3) . . ?
O1 C12 C21 113.9(2) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C19 119.1(3) . . ?
C15 C14 C13 121.5(3) . . ?
C19 C14 C13 119.4(3) . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C14 119.2(3) . . ?
C18 C19 C20 121.6(3) . . ?
C14 C19 C20 119.2(3) . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 O2 126.0(3) . . ?
C20 C21 C12 120.3(3) . . ?
O2 C21 C12 113.7(2) . . ?
O2 C22 C23 112.7(2) . . ?
O2 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
O2 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
N3 C23 C22 113.6(2) . . ?
N3 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
N3 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C29 121.7(3) . . ?
C25 C24 N3 106.4(2) . . ?
C29 C24 N3 131.9(3) . . ?
N4 C25 C24 107.1(2) . . ?
N4 C25 C26 131.1(3) . . ?
C24 C25 C26 121.8(3) . . ?
C27 C26 C25 116.4(3) . . ?
C27 C26 H26 121.8 . . ?
C25 C26 H26 121.8 . . ?
C26 C27 C28 121.7(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C24 116.3(3) . . ?
C28 C29 H29 121.9 . . ?
C24 C29 H29 121.9 . . ?
N4 C30 N3 110.9(3) . . ?
N4 C30 H30 124.5 . . ?
N3 C30 H30 124.5 . . ?
N4 C31 C32 111.9(3) . . ?
N4 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
N4 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl6 Pd1 Cl3 Pd2 172.82(3) . . . . ?
Cl5 Pd1 Cl3 Pd2 -6.4(9) . . . . ?
Cl4 Pd1 Cl3 Pd2 -5.12(3) . . . . ?
Cl2 Pd2 Cl3 Pd1 -174.82(3) . . . . ?
Cl1 Pd2 Cl3 Pd1 38.0(11) . . . . ?
Cl4 Pd2 Cl3 Pd1 5.13(3) . . . . ?
Cl2 Pd2 Cl4 Pd1 -4.3(5) . . . . ?
Cl1 Pd2 Cl4 Pd1 175.84(3) . . . . ?
Cl3 Pd2 Cl4 Pd1 -5.05(3) . . . . ?
Cl6 Pd1 Cl4 Pd2 -24.4(5) . . . . ?
Cl5 Pd1 Cl4 Pd2 -174.97(3) . . . . ?
Cl3 Pd1 Cl4 Pd2 5.07(3) . . . . ?
C9 N1 C2 C1 86.5(4) . . . . ?
C3 N1 C2 C1 -90.2(4) . . . . ?
C9 N1 C3 C8 -178.9(3) . . . . ?
C2 N1 C3 C8 -1.8(5) . . . . ?
C9 N1 C3 C4 1.1(3) . . . . ?
C2 N1 C3 C4 178.2(3) . . . . ?
C9 N2 C4 C5 179.3(3) . . . . ?
C10 N2 C4 C5 6.8(5) . . . . ?
C9 N2 C4 C3 0.0(3) . . . . ?
C10 N2 C4 C3 -172.5(3) . . . . ?
C8 C3 C4 C5 -0.1(4) . . . . ?
N1 C3 C4 C5 179.9(3) . . . . ?
C8 C3 C4 N2 179.3(3) . . . . ?
N1 C3 C4 N2 -0.7(3) . . . . ?
N2 C4 C5 C6 -178.3(3) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C7 C8 C3 0.2(5) . . . . ?
N1 C3 C8 C7 179.5(3) . . . . ?
C4 C3 C8 C7 -0.5(4) . . . . ?
C3 N1 C9 N2 -1.1(3) . . . . ?
C2 N1 C9 N2 -178.2(3) . . . . ?
C4 N2 C9 N1 0.7(3) . . . . ?
C10 N2 C9 N1 173.5(2) . . . . ?
C9 N2 C10 C11 108.5(3) . . . . ?
C4 N2 C10 C11 -80.0(4) . . . . ?
C12 O1 C11 C10 167.7(2) . . . . ?
N2 C10 C11 O1 68.3(3) . . . . ?
C11 O1 C12 C13 -5.7(4) . . . . ?
C11 O1 C12 C21 174.6(2) . . . . ?
O1 C12 C13 C14 -176.8(3) . . . . ?
C21 C12 C13 C14 2.8(4) . . . . ?
C12 C13 C14 C15 -179.5(3) . . . . ?
C12 C13 C14 C19 0.7(4) . . . . ?
C19 C14 C15 C16 0.6(4) . . . . ?
C13 C14 C15 C16 -179.2(3) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 C18 -1.1(5) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C17 C18 C19 C14 1.5(4) . . . . ?
C17 C18 C19 C20 -177.2(3) . . . . ?
C15 C14 C19 C18 -1.8(4) . . . . ?
C13 C14 C19 C18 178.0(3) . . . . ?
C15 C14 C19 C20 177.0(3) . . . . ?
C13 C14 C19 C20 -3.2(4) . . . . ?
C18 C19 C20 C21 -179.0(3) . . . . ?
C14 C19 C20 C21 2.2(4) . . . . ?
C19 C20 C21 O2 -178.9(3) . . . . ?
C19 C20 C21 C12 1.3(4) . . . . ?
C22 O2 C21 C20 19.2(4) . . . . ?
C22 O2 C21 C12 -161.0(2) . . . . ?
C13 C12 C21 C20 -3.9(4) . . . . ?
O1 C12 C21 C20 175.8(2) . . . . ?
C13 C12 C21 O2 176.3(2) . . . . ?
O1 C12 C21 O2 -4.0(3) . . . . ?
C21 O2 C22 C23 69.4(3) . . . . ?
C30 N3 C23 C22 102.4(3) . . . . ?
C24 N3 C23 C22 -80.7(3) . . . . ?
O2 C22 C23 N3 75.5(3) . . . . ?
C30 N3 C24 C25 -0.5(3) . . . . ?
C23 N3 C24 C25 -177.8(3) . . . . ?
C30 N3 C24 C29 178.0(3) . . . . ?
C23 N3 C24 C29 0.6(5) . . . . ?
C30 N4 C25 C24 -0.4(3) . . . . ?
C31 N4 C25 C24 176.5(3) . . . . ?
C30 N4 C25 C26 -179.2(3) . . . . ?
C31 N4 C25 C26 -2.4(5) . . . . ?
C29 C24 C25 N4 -178.1(3) . . . . ?
N3 C24 C25 N4 0.5(3) . . . . ?
C29 C24 C25 C26 0.9(4) . . . . ?
N3 C24 C25 C26 179.5(3) . . . . ?
N4 C25 C26 C27 178.5(3) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C24 0.7(4) . . . . ?
C25 C24 C29 C28 -1.1(4) . . . . ?
N3 C24 C29 C28 -179.3(3) . . . . ?
C25 N4 C30 N3 0.1(3) . . . . ?
C31 N4 C30 N3 -176.8(3) . . . . ?
C24 N3 C30 N4 0.2(3) . . . . ?
C23 N3 C30 N4 177.7(2) . . . . ?
C30 N4 C31 C32 -109.9(3) . . . . ?
C25 N4 C31 C32 73.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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_n130425a
_database_code_depnum_ccdc_archive 'CCDC 1033245'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             13-04-25
_chemical_formula_sum            'C160 H136 Cl2 Hg4 I6 N24 O8'
_chemical_formula_weight         4157.590
_refine_ls_R_factor_all          0.036
_cell_length_a                   11.563(2)
_cell_length_b                   15.735(3)
_cell_length_c                   23.079(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 116.426(7)
_cell_angle_gamma                90.000
_cell_volume                     3760.3(12)
_cell_formula_units_Z            1
_symmetry_int_tables_number      13
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_symmetry_space_group_name_Hall  -P_2yc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, 0.500-z'
3 '-x, -y, -z'
4 'x, -y, 0.500+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Hg ? 1.200
I ? 1.200
Cl ? 1.200
O ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Hg1 Hg 0.6274(0) 0.7556(0) 0.8791(0) 1.000 4 g 1 d Uani 0.04168(7)
I1 I 0.8863(0) 0.7987(0) 0.8758(0) 1.000 4 g ? d Uani 0.05263(10)
I2 I 0.0000 0.2832(0) 0.7500 1.000 2 e ? d Uani 0.05427(13)
Cl1 Cl 0.5000 0.6877(1) 0.7500 1.000 2 f ? d Uani 0.0461(4)
O1 O 0.6019(3) 0.7423(2) 1.0178(1) 1.000 4 g ? d Uani 0.0515(9)
O2 O 0.3846(3) 0.7734(2) 0.9226(1) 1.000 4 g ? d Uani 0.0517(8)
N1 N 0.4263(5) 0.4753(3) 0.8026(2) 1.000 4 g ? d Uani 0.0684(13)
N2 N 0.7273(3) 0.5715(2) 0.9257(2) 1.000 4 g ? d Uani 0.0384(8)
N3 N 0.8082(3) 0.6629(2) 1.0035(2) 1.000 4 g ? d Uani 0.0364(8)
N4 N 0.3736(3) 0.8539(2) 0.8115(2) 1.000 4 g ? d Uani 0.0382(8)
N5 N 0.5331(4) 0.9422(2) 0.8408(2) 1.000 4 g ? d Uani 0.0426(9)
N6 N 0.6241(5) 0.9680(4) 0.9701(2) 1.000 4 g ? d Uani 0.0924(18)
C1 C 0.5080(5) 0.5157(3) 0.8574(2) 1.000 4 g ? d Uani 0.0464(11)
C2 C 0.3042(6) 0.4623(4) 0.7935(3) 1.000 4 g ? d Uani 0.0735(16)
H2 H 0.2462 0.4350 0.7561 1.000 4 g ? calc Uiso 0.08800
C3 C 0.2644(7) 0.4876(5) 0.8367(4) 1.000 4 g ? d Uani 0.097(2)
H3 H 0.1797 0.4776 0.8293 1.000 4 g ? calc Uiso 0.11700
C4 C 0.3462(8) 0.5276(5) 0.8911(4) 1.000 4 g ? d Uani 0.103(2)
H4 H 0.3182 0.5449 0.9213 1.000 4 g ? calc Uiso 0.12400
C5 C 0.4719(6) 0.5428(4) 0.9020(3) 1.000 4 g ? d Uani 0.0723(16)
H5 H 0.5297 0.5709 0.9391 1.000 4 g ? calc Uiso 0.08700
C6 C 0.6416(4) 0.5326(3) 0.8634(2) 1.000 4 g ? d Uani 0.0442(11)
H6A H 0.6792 0.4794 0.8588 1.000 4 g ? calc Uiso 0.05300
H6B H 0.6349 0.5700 0.8287 1.000 4 g ? calc Uiso 0.05300
C7 C 0.8105(4) 0.5266(3) 0.9808(2) 1.000 4 g ? d Uani 0.0414(10)
C8 C 0.8606(4) 0.5850(3) 1.0298(2) 1.000 4 g ? d Uani 0.0391(10)
C9 C 0.9508(4) 0.5627(3) 1.0918(2) 1.000 4 g ? d Uani 0.0523(12)
H9 H 0.9859 0.6024 1.1251 1.000 4 g ? calc Uiso 0.06300
C10 C 0.9851(5) 0.4777(4) 1.1010(3) 1.000 4 g ? d Uani 0.0625(15)
H10 H 1.0454 0.4597 1.1416 1.000 4 g ? calc Uiso 0.07500
C11 C 0.9325(5) 0.4186(3) 1.0515(3) 1.000 4 g ? d Uani 0.0664(15)
H11 H 0.9575 0.3620 1.0602 1.000 4 g ? calc Uiso 0.08000
C12 C 0.8445(5) 0.4411(3) 0.9900(3) 1.000 4 g ? d Uani 0.0558(13)
H12 H 0.8099 0.4017 0.9566 1.000 4 g ? calc Uiso 0.06700
C13 C 0.7255(4) 0.6536(3) 0.9402(2) 1.000 4 g ? d Uani 0.0350(9)
C14 C 0.8211(4) 0.7398(3) 1.0420(2) 1.000 4 g ? d Uani 0.0443(11)
H14A H 0.8049 0.7896 1.0147 1.000 4 g ? calc Uiso 0.05300
H14B H 0.9085 0.7437 1.0764 1.000 4 g ? calc Uiso 0.05300
C15 C 0.7277(4) 0.7379(3) 1.0707(2) 1.000 4 g ? d Uani 0.0482(12)
H15A H 0.7376 0.6858 1.0949 1.000 4 g ? calc Uiso 0.05800
H15B H 0.7423 0.7858 1.0996 1.000 4 g ? calc Uiso 0.05800
C16 C 0.5013(4) 0.7459(3) 1.0334(2) 1.000 4 g ? d Uani 0.0417(11)
C17 C 0.3798(4) 0.7677(3) 0.9806(2) 1.000 4 g ? d Uani 0.0415(11)
C18 C 0.2751(4) 0.7788(3) 0.9906(2) 1.000 4 g ? d Uani 0.0445(11)
H18 H 0.1975 0.7947 0.9562 1.000 4 g ? calc Uiso 0.05300
C19 C 0.2803(4) 0.7667(3) 1.0528(2) 1.000 4 g ? d Uani 0.0417(10)
C20 C 0.1745(5) 0.7806(4) 1.0663(2) 1.000 4 g ? d Uani 0.0565(13)
H20 H 0.0982 0.8021 1.0339 1.000 4 g ? calc Uiso 0.06800
C21 C 0.1811(5) 0.7634(4) 1.1257(2) 1.000 4 g ? d Uani 0.0608(15)
H21 H 0.1108 0.7743 1.1339 1.000 4 g ? calc Uiso 0.07300
C22 C 0.2944(6) 0.7294(4) 1.1737(3) 1.000 4 g ? d Uani 0.0630(15)
H22 H 0.2972 0.7140 1.2132 1.000 4 g ? calc Uiso 0.07600
C23 C 0.4000(5) 0.7184(4) 1.1640(2) 1.000 4 g ? d Uani 0.0573(13)
H23 H 0.4753 0.6974 1.1974 1.000 4 g ? calc Uiso 0.06900
C24 C 0.3980(5) 0.7385(3) 1.1037(2) 1.000 4 g ? d Uani 0.0422(11)
C25 C 0.5076(5) 0.7296(3) 1.0928(2) 1.000 4 g ? d Uani 0.0459(11)
H25 H 0.5855 0.7124 1.1264 1.000 4 g ? calc Uiso 0.05500
C26 C 0.2655(4) 0.7794(3) 0.8661(2) 1.000 4 g ? d Uani 0.0476(11)
H26A H 0.2210 0.8315 0.8662 1.000 4 g ? calc Uiso 0.05700
H26B H 0.2103 0.7316 0.8632 1.000 4 g ? calc Uiso 0.05700
C27 C 0.3000(4) 0.7787(3) 0.8103(2) 1.000 4 g ? d Uani 0.0436(11)
H27A H 0.3504 0.7283 0.8129 1.000 4 g ? calc Uiso 0.05200
H27B H 0.2216 0.7767 0.7699 1.000 4 g ? calc Uiso 0.05200
C28 C 0.5022(4) 0.8597(3) 0.8409(2) 1.000 4 g ? d Uani 0.0382(10)
C29 C 0.4216(5) 0.9906(3) 0.8124(2) 1.000 4 g ? d Uani 0.0467(11)
C30 C 0.3197(5) 0.9348(3) 0.7927(2) 1.000 4 g ? d Uani 0.0453(11)
C31 C 0.1920(5) 0.9615(3) 0.7601(2) 1.000 4 g ? d Uani 0.0550(13)
H31 H 0.1233 0.9234 0.7453 1.000 4 g ? calc Uiso 0.06600
C32 C 0.1738(6) 1.0475(4) 0.7511(2) 1.000 4 g ? d Uani 0.0665(15)
H32 H 0.0899 1.0683 0.7300 1.000 4 g ? calc Uiso 0.08000
C33 C 0.2743(6) 1.1036(4) 0.7721(3) 1.000 4 g ? d Uani 0.0747(17)
H33 H 0.2562 1.1614 0.7656 1.000 4 g ? calc Uiso 0.09000
C34 C 0.4014(6) 1.0781(3) 0.8025(3) 1.000 4 g ? d Uani 0.0665(15)
H34 H 0.4694 1.1165 0.8157 1.000 4 g ? calc Uiso 0.08000
C35 C 0.6632(5) 0.9769(3) 0.8752(2) 1.000 4 g ? d Uani 0.0532(12)
H35A H 0.6645 1.0343 0.8602 1.000 4 g ? calc Uiso 0.06400
H35B H 0.7224 0.9429 0.8656 1.000 4 g ? calc Uiso 0.06400
C36 C 0.7084(5) 0.9782(3) 0.9478(2) 1.000 4 g ? d Uani 0.0482(11)
C37 C 0.6681(7) 0.9693(6) 1.0360(3) 1.000 4 g ? d Uani 0.104(2)
H37 H 0.6093 0.9619 1.0529 1.000 4 g ? calc Uiso 0.12500
C38 C 0.7943(7) 0.9808(5) 1.0771(3) 1.000 4 g ? d Uani 0.0854(19)
H38 H 0.8214 0.9832 1.1215 1.000 4 g ? calc Uiso 0.10300
C39 C 0.8783(7) 0.9884(5) 1.0532(3) 1.000 4 g ? d Uani 0.101(2)
H39 H 0.9659 0.9934 1.0809 1.000 4 g ? calc Uiso 0.12100
C40 C 0.8362(6) 0.9890(5) 0.9876(3) 1.000 4 g ? d Uani 0.087(2)
H40 H 0.8945 0.9966 0.9704 1.000 4 g ? calc Uiso 0.10400



loop_
_geom_bond_atom_site_symbol_1
_geom_bond_atom_site_symbol_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 C13 . . 2.103(4) no
Hg1 C28 . . 2.103(4) no
Hg1 Cl1 . . 2.8784(8) no
Hg1 I1 . . 3.1032(6) no
Cl1 Hg1 . 2_656 2.8784(8) no
O1 C16 . . 1.364(6) no
O1 C15 . . 1.425(5) no
O2 C17 . . 1.368(5) no
O2 C26 . . 1.417(5) no
N1 C2 . . 1.347(7) no
N1 C1 . . 1.353(6) no
N2 C13 . . 1.338(5) no
N2 C7 . . 1.396(5) no
N2 C6 . . 1.468(5) no
N3 C13 . . 1.352(5) no
N3 C8 . . 1.382(5) no
N3 C14 . . 1.469(5) no
N4 C28 . . 1.335(5) no
N4 C30 . . 1.399(5) no
N4 C27 . . 1.451(6) no
N5 C28 . . 1.345(5) no
N5 C29 . . 1.386(6) no
N5 C35 . . 1.460(6) no
N6 C36 . . 1.300(7) no
N6 C37 . . 1.371(8) no
C1 C5 . . 1.341(7) no
C1 C6 . . 1.512(6) no
C2 C3 . . 1.331(9) no
C2 H2 . . 0.9300 no
C3 C4 . . 1.344(10) no
C3 H3 . . 0.9300 no
C4 C5 . . 1.381(9) no
C4 H4 . . 0.9300 no
C5 H5 . . 0.9300 no
C6 H6A . . 0.9700 no
C6 H6B . . 0.9700 no
C7 C8 . . 1.371(6) no
C7 C12 . . 1.390(6) no
C8 C9 . . 1.389(6) no
C9 C10 . . 1.384(7) no
C9 H9 . . 0.9300 no
C10 C11 . . 1.385(7) no
C10 H10 . . 0.9300 no
C11 C12 . . 1.376(7) no
C11 H11 . . 0.9300 no
C12 H12 . . 0.9300 no
C14 C15 . . 1.497(7) no
C14 H14A . . 0.9700 no
C14 H14B . . 0.9700 no
C15 H15A . . 0.9700 no
C15 H15B . . 0.9700 no
C16 C25 . . 1.363(6) no
C16 C17 . . 1.432(6) no
C17 C18 . . 1.341(6) no
C18 C19 . . 1.423(6) no
C18 H18 . . 0.9300 no
C19 C20 . . 1.407(7) no
C19 C24 . . 1.416(6) no
C20 C21 . . 1.365(7) no
C20 H20 . . 0.9300 no
C21 C22 . . 1.393(8) no
C21 H21 . . 0.9300 no
C22 C23 . . 1.347(7) no
C22 H22 . . 0.9300 no
C23 C24 . . 1.417(7) no
C23 H23 . . 0.9300 no
C24 C25 . . 1.406(7) no
C25 H25 . . 0.9300 no
C26 C27 . . 1.506(6) no
C26 H26A . . 0.9700 no
C26 H26B . . 0.9700 no
C27 H27A . . 0.9700 no
C27 H27B . . 0.9700 no
C29 C30 . . 1.375(7) no
C29 C34 . . 1.397(7) no
C30 C31 . . 1.391(6) no
C31 C32 . . 1.370(7) no
C31 H31 . . 0.9300 no
C32 C33 . . 1.365(8) no
C32 H32 . . 0.9300 no
C33 C34 . . 1.377(8) no
C33 H33 . . 0.9300 no
C34 H34 . . 0.9300 no
C35 C36 . . 1.515(6) no
C35 H35A . . 0.9700 no
C35 H35B . . 0.9700 no
C36 C40 . . 1.360(7) no
C37 C38 . . 1.353(9) no
C37 H37 . . 0.9300 no
C38 C39 . . 1.318(9) no
C38 H38 . . 0.9300 no
C39 C40 . . 1.369(8) no
C39 H39 . . 0.9300 no
C40 H40 . . 0.9300 no

loop_
_geom_angle_atom_site_symbol_1
_geom_angle_atom_site_symbol_2
_geom_angle_atom_site_symbol_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C13 Hg1 C28 . . . 160.20(15) no
C13 Hg1 Cl1 . . . 106.61(11) no
C28 Hg1 Cl1 . . . 85.11(11) no
C13 Hg1 I1 . . . 86.83(11) no
C28 Hg1 I1 . . . 108.10(12) no
Cl1 Hg1 I1 . . . 96.33(1) no
Hg1 Cl1 Hg1 2_656 . . 136.46(6) no
C16 O1 C15 . . . 116.2(4) no
C17 O2 C26 . . . 117.4(3) no
C2 N1 C1 . . . 117.7(5) no
C13 N2 C7 . . . 110.0(3) no
C13 N2 C6 . . . 124.7(3) no
C7 N2 C6 . . . 124.8(4) no
C13 N3 C8 . . . 109.9(3) no
C13 N3 C14 . . . 125.1(3) no
C8 N3 C14 . . . 123.9(3) no
C28 N4 C30 . . . 109.7(4) no
C28 N4 C27 . . . 125.3(4) no
C30 N4 C27 . . . 124.0(4) no
C28 N5 C29 . . . 109.9(4) no
C28 N5 C35 . . . 124.7(4) no
C29 N5 C35 . . . 124.6(4) no
C36 N6 C37 . . . 117.7(6) no
C5 C1 N1 . . . 122.7(5) no
C5 C1 C6 . . . 121.8(4) no
N1 C1 C6 . . . 115.4(4) no
C3 C2 N1 . . . 121.7(6) no
C3 C2 H2 . . . 119.20 no
N1 C2 H2 . . . 119.20 no
C2 C3 C4 . . . 120.3(7) no
C2 C3 H3 . . . 119.80 no
C4 C3 H3 . . . 119.80 no
C3 C4 C5 . . . 119.8(6) no
C3 C4 H4 . . . 120.10 no
C5 C4 H4 . . . 120.10 no
C1 C5 C4 . . . 117.8(6) no
C1 C5 H5 . . . 121.10 no
C4 C5 H5 . . . 121.10 no
N2 C6 C1 . . . 112.3(4) no
N2 C6 H6A . . . 109.10 no
C1 C6 H6A . . . 109.10 no
N2 C6 H6B . . . 109.10 no
C1 C6 H6B . . . 109.10 no
H6A C6 H6B . . . 107.90 no
C8 C7 C12 . . . 122.4(4) no
C8 C7 N2 . . . 106.2(4) no
C12 C7 N2 . . . 131.4(4) no
C7 C8 N3 . . . 106.9(3) no
C7 C8 C9 . . . 121.9(4) no
N3 C8 C9 . . . 131.1(4) no
C10 C9 C8 . . . 115.7(5) no
C10 C9 H9 . . . 122.10 no
C8 C9 H9 . . . 122.10 no
C9 C10 C11 . . . 122.2(5) no
C9 C10 H10 . . . 118.90 no
C11 C10 H10 . . . 118.90 no
C12 C11 C10 . . . 121.9(5) no
C12 C11 H11 . . . 119.00 no
C10 C11 H11 . . . 119.00 no
C11 C12 C7 . . . 115.8(5) no
C11 C12 H12 . . . 122.10 no
C7 C12 H12 . . . 122.10 no
N2 C13 N3 . . . 107.0(3) no
N2 C13 Hg1 . . . 129.3(3) no
N3 C13 Hg1 . . . 123.6(3) no
N3 C14 C15 . . . 110.5(4) no
N3 C14 H14A . . . 109.50 no
C15 C14 H14A . . . 109.50 no
N3 C14 H14B . . . 109.50 no
C15 C14 H14B . . . 109.50 no
H14A C14 H14B . . . 108.10 no
O1 C15 C14 . . . 106.5(4) no
O1 C15 H15A . . . 110.40 no
C14 C15 H15A . . . 110.40 no
O1 C15 H15B . . . 110.40 no
C14 C15 H15B . . . 110.40 no
H15A C15 H15B . . . 108.60 no
C25 C16 O1 . . . 126.0(4) no
C25 C16 C17 . . . 119.5(4) no
O1 C16 C17 . . . 114.5(4) no
C18 C17 O2 . . . 126.4(4) no
C18 C17 C16 . . . 120.3(4) no
O2 C17 C16 . . . 113.3(4) no
C17 C18 C19 . . . 121.3(4) no
C17 C18 H18 . . . 119.30 no
C19 C18 H18 . . . 119.30 no
C20 C19 C24 . . . 118.3(4) no
C20 C19 C18 . . . 123.5(4) no
C24 C19 C18 . . . 118.2(4) no
C21 C20 C19 . . . 121.7(5) no
C21 C20 H20 . . . 119.20 no
C19 C20 H20 . . . 119.20 no
C20 C21 C22 . . . 119.2(5) no
C20 C21 H21 . . . 120.40 no
C22 C21 H21 . . . 120.40 no
C23 C22 C21 . . . 121.2(5) no
C23 C22 H22 . . . 119.40 no
C21 C22 H22 . . . 119.40 no
C22 C23 C24 . . . 121.0(5) no
C22 C23 H23 . . . 119.50 no
C24 C23 H23 . . . 119.50 no
C25 C24 C19 . . . 119.5(4) no
C25 C24 C23 . . . 122.2(4) no
C19 C24 C23 . . . 118.3(5) no
C16 C25 C24 . . . 120.9(4) no
C16 C25 H25 . . . 119.60 no
C24 C25 H25 . . . 119.60 no
O2 C26 C27 . . . 105.5(4) no
O2 C26 H26A . . . 110.60 no
C27 C26 H26A . . . 110.60 no
O2 C26 H26B . . . 110.60 no
C27 C26 H26B . . . 110.60 no
H26A C26 H26B . . . 108.80 no
N4 C27 C26 . . . 110.8(4) no
N4 C27 H27A . . . 109.50 no
C26 C27 H27A . . . 109.50 no
N4 C27 H27B . . . 109.50 no
C26 C27 H27B . . . 109.50 no
H27A C27 H27B . . . 108.10 no
N4 C28 N5 . . . 107.5(4) no
N4 C28 Hg1 . . . 124.2(3) no
N5 C28 Hg1 . . . 128.2(3) no
C30 C29 N5 . . . 106.5(4) no
C30 C29 C34 . . . 121.3(5) no
N5 C29 C34 . . . 132.2(5) no
C29 C30 C31 . . . 122.2(5) no
C29 C30 N4 . . . 106.3(4) no
C31 C30 N4 . . . 131.5(5) no
C32 C31 C30 . . . 115.8(5) no
C32 C31 H31 . . . 122.10 no
C30 C31 H31 . . . 122.10 no
C33 C32 C31 . . . 122.3(5) no
C33 C32 H32 . . . 118.80 no
C31 C32 H32 . . . 118.80 no
C32 C33 C34 . . . 122.6(5) no
C32 C33 H33 . . . 118.70 no
C34 C33 H33 . . . 118.70 no
C33 C34 C29 . . . 115.7(6) no
C33 C34 H34 . . . 122.20 no
C29 C34 H34 . . . 122.20 no
N5 C35 C36 . . . 111.8(4) no
N5 C35 H35A . . . 109.30 no
C36 C35 H35A . . . 109.30 no
N5 C35 H35B . . . 109.30 no
C36 C35 H35B . . . 109.30 no
H35A C35 H35B . . . 107.90 no
N6 C36 C40 . . . 121.9(5) no
N6 C36 C35 . . . 119.1(5) no
C40 C36 C35 . . . 119.0(5) no
C38 C37 N6 . . . 122.1(6) no
C38 C37 H37 . . . 118.90 no
N6 C37 H37 . . . 118.90 no
C39 C38 C37 . . . 118.9(6) no
C39 C38 H38 . . . 120.50 no
C37 C38 H38 . . . 120.50 no
C38 C39 C40 . . . 119.9(6) no
C38 C39 H39 . . . 120.10 no
C40 C39 H39 . . . 120.10 no
C36 C40 C39 . . . 119.5(6) no
C36 C40 H40 . . . 120.30 no
C39 C40 H40 . . . 120.30 no

loop_
_geom_torsion_atom_site_symbol_1
_geom_torsion_atom_site_symbol_2
_geom_torsion_atom_site_symbol_3
_geom_torsion_atom_site_symbol_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13 Hg1 Cl1 Hg1 . . . 2_656 -167.47(11) no
C28 Hg1 Cl1 Hg1 . . . 2_656 28.80(12) no
I1 Hg1 Cl1 Hg1 . . . 2_656 -78.91(1) no
C2 N1 C1 C5 . . . . 0.0(8) no
C2 N1 C1 C6 . . . . -177.0(5) no
C1 N1 C2 C3 . . . . -0.4(9) no
N1 C2 C3 C4 . . . . 0.3(11) no
C2 C3 C4 C5 . . . . 0.3(12) no
N1 C1 C5 C4 . . . . 0.6(9) no
C6 C1 C5 C4 . . . . 177.3(6) no
C3 C4 C5 C1 . . . . -0.7(11) no
C13 N2 C6 C1 . . . . -78.5(5) no
C7 N2 C6 C1 . . . . 93.1(5) no
C5 C1 C6 N2 . . . . 6.8(6) no
N1 C1 C6 N2 . . . . -176.3(4) no
C13 N2 C7 C8 . . . . -0.3(5) no
C6 N2 C7 C8 . . . . -172.9(4) no
C13 N2 C7 C12 . . . . -179.7(5) no
C6 N2 C7 C12 . . . . 7.7(7) no
C12 C7 C8 N3 . . . . 178.9(4) no
N2 C7 C8 N3 . . . . -0.6(5) no
C12 C7 C8 C9 . . . . 1.3(7) no
N2 C7 C8 C9 . . . . -178.2(4) no
C13 N3 C8 C7 . . . . 1.3(5) no
C14 N3 C8 C7 . . . . 170.0(4) no
C13 N3 C8 C9 . . . . 178.6(4) no
C14 N3 C8 C9 . . . . -12.7(7) no
C7 C8 C9 C10 . . . . -1.0(7) no
N3 C8 C9 C10 . . . . -177.9(4) no
C8 C9 C10 C11 . . . . -0.2(7) no
C9 C10 C11 C12 . . . . 1.1(8) no
C10 C11 C12 C7 . . . . -0.8(8) no
C8 C7 C12 C11 . . . . -0.4(7) no
N2 C7 C12 C11 . . . . 179.0(5) no
C7 N2 C13 N3 . . . . 1.1(4) no
C6 N2 C13 N3 . . . . 173.7(4) no
C7 N2 C13 Hg1 . . . . 177.1(3) no
C6 N2 C13 Hg1 . . . . -10.3(6) no
C8 N3 C13 N2 . . . . -1.5(4) no
C14 N3 C13 N2 . . . . -170.0(4) no
C8 N3 C13 Hg1 . . . . -177.8(3) no
C14 N3 C13 Hg1 . . . . 13.6(5) no
C28 Hg1 C13 N2 . . . . 121.4(5) no
Cl1 Hg1 C13 N2 . . . . -3.1(4) no
I1 Hg1 C13 N2 . . . . -98.8(4) no
C28 Hg1 C13 N3 . . . . -63.2(6) no
Cl1 Hg1 C13 N3 . . . . 172.3(3) no
I1 Hg1 C13 N3 . . . . 76.7(3) no
C13 N3 C14 C15 . . . . 87.9(5) no
C8 N3 C14 C15 . . . . -79.1(5) no
C16 O1 C15 C14 . . . . -176.7(4) no
N3 C14 C15 O1 . . . . -65.9(5) no
C15 O1 C16 C25 . . . . -13.1(6) no
C15 O1 C16 C17 . . . . 167.8(4) no
C26 O2 C17 C18 . . . . -9.8(7) no
C26 O2 C17 C16 . . . . 168.9(4) no
C25 C16 C17 C18 . . . . 5.4(7) no
O1 C16 C17 C18 . . . . -175.5(4) no
C25 C16 C17 O2 . . . . -173.4(4) no
O1 C16 C17 O2 . . . . 5.7(6) no
O2 C17 C18 C19 . . . . 176.5(4) no
C16 C17 C18 C19 . . . . -2.1(7) no
C17 C18 C19 C20 . . . . 177.5(5) no
C17 C18 C19 C24 . . . . -2.9(7) no
C24 C19 C20 C21 . . . . -3.5(7) no
C18 C19 C20 C21 . . . . 176.0(5) no
C19 C20 C21 C22 . . . . -1.5(8) no
C20 C21 C22 C23 . . . . 4.4(9) no
C21 C22 C23 C24 . . . . -2.2(9) no
C20 C19 C24 C25 . . . . -175.6(4) no
C18 C19 C24 C25 . . . . 4.8(6) no
C20 C19 C24 C23 . . . . 5.6(6) no
C18 C19 C24 C23 . . . . -174.0(4) no
C22 C23 C24 C25 . . . . 178.4(5) no
C22 C23 C24 C19 . . . . -2.9(7) no
O1 C16 C25 C24 . . . . 177.5(4) no
C17 C16 C25 C24 . . . . -3.5(7) no
C19 C24 C25 C16 . . . . -1.6(7) no
C23 C24 C25 C16 . . . . 177.1(5) no
C17 O2 C26 C27 . . . . -176.3(4) no
C28 N4 C27 C26 . . . . 91.4(5) no
C30 N4 C27 C26 . . . . -75.8(5) no
O2 C26 C27 N4 . . . . -65.1(5) no
C30 N4 C28 N5 . . . . -0.8(4) no
C27 N4 C28 N5 . . . . -169.6(4) no
C30 N4 C28 Hg1 . . . . 179.2(3) no
C27 N4 C28 Hg1 . . . . 10.4(5) no
C29 N5 C28 N4 . . . . 1.8(5) no
C35 N5 C28 N4 . . . . 172.1(4) no
C29 N5 C28 Hg1 . . . . -178.2(3) no
C35 N5 C28 Hg1 . . . . -7.9(6) no
C13 Hg1 C28 N4 . . . . -70.2(6) no
Cl1 Hg1 C28 N4 . . . . 57.3(3) no
I1 Hg1 C28 N4 . . . . 152.4(3) no
C13 Hg1 C28 N5 . . . . 109.8(5) no
Cl1 Hg1 C28 N5 . . . . -122.7(4) no
I1 Hg1 C28 N5 . . . . -27.6(4) no
C28 N5 C29 C30 . . . . -2.1(5) no
C35 N5 C29 C30 . . . . -172.4(4) no
C28 N5 C29 C34 . . . . 177.8(5) no
C35 N5 C29 C34 . . . . 7.5(8) no
N5 C29 C30 C31 . . . . -177.9(4) no
C34 C29 C30 C31 . . . . 2.2(7) no
N5 C29 C30 N4 . . . . 1.5(5) no
C34 C29 C30 N4 . . . . -178.4(4) no
C28 N4 C30 C29 . . . . -0.4(5) no
C27 N4 C30 C29 . . . . 168.5(4) no
C28 N4 C30 C31 . . . . 178.9(4) no
C27 N4 C30 C31 . . . . -12.2(7) no
C29 C30 C31 C32 . . . . -2.5(7) no
N4 C30 C31 C32 . . . . 178.3(4) no
C30 C31 C32 C33 . . . . 0.7(8) no
C31 C32 C33 C34 . . . . 1.5(9) no
C32 C33 C34 C29 . . . . -1.8(8) no
C30 C29 C34 C33 . . . . 0.0(7) no
N5 C29 C34 C33 . . . . -179.8(5) no
C28 N5 C35 C36 . . . . -71.7(6) no
C29 N5 C35 C36 . . . . 97.1(5) no
C37 N6 C36 C40 . . . . 0.6(10) no
C37 N6 C36 C35 . . . . 179.8(6) no
N5 C35 C36 N6 . . . . -14.9(7) no
N5 C35 C36 C40 . . . . 164.3(5) no
C36 N6 C37 C38 . . . . 0.2(12) no
N6 C37 C38 C39 . . . . -2.1(13) no
C37 C38 C39 C40 . . . . 3.3(13) no
N6 C36 C40 C39 . . . . 0.6(11) no
C35 C36 C40 C39 . . . . -178.6(6) no
C38 C39 C40 C36 . . . . -2.6(12) no
####################################################################### 
# 
# 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_n130307a
_database_code_depnum_ccdc_archive 'CCDC 1033246'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H41 Cl2 Hg2 I2 N4 O2.50'
_chemical_formula_weight         1295.61

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   13.1773(16)
_cell_length_b                   17.859(2)
_cell_length_c                   18.350(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.450(2)
_cell_angle_gamma                90.00
_cell_volume                     4298.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5190
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      27.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2420
_exptl_absorpt_coefficient_mu    8.729
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.3025
_exptl_absorpt_correction_T_max  0.3356
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10716
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3787
_reflns_number_gt                3128
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0753P)²+20.9233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3787
_refine_ls_number_parameters     258
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1283
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.72886(3) 0.7500 0.04504(19) Uani 1 2 d S . .
Hg2 Hg 0.5000 0.95753(3) 0.7500 0.0603(2) Uani 1 2 d S . .
I1 I 0.49502(8) 1.02648(5) 0.62005(5) 0.1013(4) Uani 1 1 d . . .
Cl1 Cl 0.63907(15) 0.85230(13) 0.74373(12) 0.0512(5) Uani 1 1 d . . .
O1 O 0.5939(4) 0.5557(3) 0.7760(4) 0.0521(15) Uani 1 1 d . . .
N1 N 0.5319(6) 0.7250(4) 0.9208(4) 0.056(2) Uani 1 1 d . . .
N2 N 0.6571(5) 0.6746(4) 0.8712(4) 0.0421(15) Uani 1 1 d . . .
C1 C 0.3245(14) 0.8652(14) 0.9645(12) 0.167(9) Uani 1 1 d . . .
H1A H 0.3240 0.8875 1.0120 0.201 Uiso 1 1 calc R . .
H1B H 0.2774 0.8240 0.9601 0.201 Uiso 1 1 calc R . .
H1C H 0.3047 0.9018 0.9276 0.201 Uiso 1 1 calc R . .
C2 C 0.4373(15) 0.8352(9) 0.9539(10) 0.125(6) Uani 1 1 d . . .
H2A H 0.4676 0.8648 0.9173 0.149 Uiso 1 1 calc R . .
H2B H 0.4805 0.8385 0.9996 0.149 Uiso 1 1 calc R . .
C3 C 0.4261(14) 0.7568(9) 0.9300(6) 0.115(6) Uani 1 1 d . . .
H3A H 0.3835 0.7540 0.8840 0.138 Uiso 1 1 calc R . .
H3B H 0.3938 0.7279 0.9662 0.138 Uiso 1 1 calc R . .
C4 C 0.5683(7) 0.7093(5) 0.8561(4) 0.0460(19) Uani 1 1 d . . .
C5 C 0.6789(6) 0.6672(4) 0.9468(4) 0.0435(19) Uani 1 1 d . . .
C6 C 0.7619(7) 0.6335(6) 0.9890(5) 0.061(2) Uani 1 1 d . . .
H6 H 0.8152 0.6106 0.9678 0.074 Uiso 1 1 calc R . .
C7 C 0.7589(8) 0.6370(7) 1.0639(6) 0.067(3) Uani 1 1 d . . .
H7 H 0.8115 0.6153 1.0941 0.081 Uiso 1 1 calc R . .
C8 C 0.6806(10) 0.6712(7) 1.0951(6) 0.078(4) Uani 1 1 d . . .
H8 H 0.6834 0.6734 1.1459 0.093 Uiso 1 1 calc R . .
C9 C 0.5977(9) 0.7028(7) 1.0545(5) 0.075(3) Uani 1 1 d . . .
H9 H 0.5440 0.7248 1.0760 0.090 Uiso 1 1 calc R . .
C10 C 0.6006(7) 0.6991(5) 0.9779(4) 0.049(2) Uani 1 1 d . . .
C11 C 0.7208(6) 0.6423(5) 0.8179(5) 0.051(2) Uani 1 1 d . . .
H11A H 0.7921 0.6486 0.8353 0.061 Uiso 1 1 calc R . .
H11B H 0.7084 0.6687 0.7717 0.061 Uiso 1 1 calc R . .
C12 C 0.6979(6) 0.5603(5) 0.8062(5) 0.054(2) Uani 1 1 d . . .
H12A H 0.7427 0.5388 0.7728 0.065 Uiso 1 1 calc R . .
H12B H 0.7074 0.5334 0.8523 0.065 Uiso 1 1 calc R . .
C13 C 0.5521(6) 0.4858(5) 0.7653(5) 0.0426(18) Uani 1 1 d . . .
C14 C 0.6025(7) 0.4200(5) 0.7799(5) 0.053(2) Uani 1 1 d . . .
H14 H 0.6703 0.4203 0.7994 0.064 Uiso 1 1 calc R . .
C15 C 0.5505(7) 0.3501(5) 0.7652(6) 0.063(3) Uani 1 1 d . . .
C16 C 0.5985(10) 0.2810(6) 0.7817(8) 0.082(3) Uani 1 1 d U . .
H16 H 0.6645 0.2799 0.8046 0.098 Uiso 1 1 calc R . .
C17 C 0.5497(9) 0.2173(7) 0.7646(9) 0.092(4) Uani 1 1 d U . .
H17 H 0.5838 0.1720 0.7727 0.110 Uiso 1 1 calc R . .
O3 O 0.513(3) 0.498(3) 0.0178(15) 0.109(8) Uani 0.25 1 d PDU A -1
C18 C 0.610(3) 0.455(3) 0.0300(19) 0.107(8) Uani 0.25 1 d PDU A -1
H18A H 0.6547 0.4770 -0.0034 0.128 Uiso 0.25 1 calc PR A -1
H18B H 0.5939 0.4053 0.0115 0.128 Uiso 0.25 1 calc PR A -1
C19 C 0.676(3) 0.443(4) 0.100(2) 0.103(10) Uani 0.25 1 d PDU A -1
H19A H 0.7468 0.4489 0.0917 0.124 Uiso 0.25 1 calc PR A -1
H19B H 0.6654 0.3940 0.1187 0.124 Uiso 0.25 1 calc PR A -1
H19C H 0.6595 0.4798 0.1359 0.124 Uiso 0.25 1 calc PR A -1
C20 C 0.467(4) 0.506(4) -0.0595(16) 0.106(8) Uani 0.25 1 d PDU A -1
H20A H 0.5198 0.5289 -0.0852 0.127 Uiso 0.25 1 calc PR A -1
H20B H 0.4600 0.4552 -0.0777 0.127 Uiso 0.25 1 calc PR A -1
C21 C 0.371(3) 0.544(3) -0.089(2) 0.100(10) Uani 0.25 1 d PDU A -1
H21A H 0.3869 0.5927 -0.1075 0.120 Uiso 0.25 1 calc PR A -1
H21B H 0.3269 0.5500 -0.0504 0.120 Uiso 0.25 1 calc PR A -1
H21C H 0.3371 0.5147 -0.1275 0.120 Uiso 0.25 1 calc PR A -1


_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
Hg1 C4 2.095(8) . ?
Hg1 C4 2.095(8) 2_656 ?
Hg1 Cl1 2.876(2) 2_656 ?
Hg1 Cl1 2.876(2) . ?
Hg2 Cl1 2.635(2) 2_656 ?
Hg2 Cl1 2.635(2) . ?
Hg2 I1 2.6790(9) 2_656 ?
Hg2 I1 2.6790(9) . ?
O1 C13 1.371(10) . ?
O1 C12 1.431(9) . ?
N1 C4 1.352(10) . ?
N1 C10 1.397(10) . ?
N1 C3 1.530(17) . ?
N2 C4 1.330(10) . ?
N2 C5 1.396(10) . ?
N2 C11 1.465(11) . ?
C1 C2 1.61(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.471(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C10 1.351(13) . ?
C5 C6 1.414(12) . ?
C6 C7 1.380(14) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.411(12) . ?
C9 H9 0.9300 . ?
C11 C12 1.507(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.365(12) . ?
C13 C13 1.432(16) 2_656 ?
C14 C15 1.437(13) . ?
C14 H14 0.9300 . ?
C15 C15 1.39(2) 2_656 ?
C15 C16 1.406(14) . ?
C16 C17 1.329(17) . ?
C16 H16 0.9300 . ?
C17 C17 1.37(3) 2_656 ?
C17 H17 0.9300 . ?
O3 C20 1.495(10) . ?
O3 C18 1.495(10) . ?
C18 C19 1.505(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.491(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Hg1 C4 160.8(5) . 2_656 ?
C4 Hg1 Cl1 108.1(2) . 2_656 ?
C4 Hg1 Cl1 86.9(2) 2_656 2_656 ?
C4 Hg1 Cl1 86.9(2) . . ?
C4 Hg1 Cl1 108.1(2) 2_656 . ?
Cl1 Hg1 Cl1 79.92(9) 2_656 . ?
Cl1 Hg2 Cl1 89.01(9) 2_656 . ?
Cl1 Hg2 I1 104.32(6) 2_656 2_656 ?
Cl1 Hg2 I1 114.10(5) . 2_656 ?
Cl1 Hg2 I1 114.10(5) 2_656 . ?
Cl1 Hg2 I1 104.32(6) . . ?
I1 Hg2 I1 125.27(5) 2_656 . ?
Hg2 Cl1 Hg1 95.54(6) . . ?
C13 O1 C12 117.7(7) . . ?
C4 N1 C10 109.3(7) . . ?
C4 N1 C3 125.3(7) . . ?
C10 N1 C3 124.9(8) . . ?
C4 N2 C5 110.2(7) . . ?
C4 N2 C11 126.3(7) . . ?
C5 N2 C11 123.3(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 106.5(16) . . ?
C3 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
C3 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C2 C3 N1 108.7(15) . . ?
C2 C3 H3A 110.0 . . ?
N1 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
N1 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 N1 107.0(7) . . ?
N2 C4 Hg1 124.3(6) . . ?
N1 C4 Hg1 128.6(6) . . ?
C10 C5 N2 106.7(7) . . ?
C10 C5 C6 122.0(8) . . ?
N2 C5 C6 131.3(9) . . ?
C7 C6 C5 115.6(10) . . ?
C7 C6 H6 122.2 . . ?
C5 C6 H6 122.2 . . ?
C8 C7 C6 122.0(10) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 123.0(10) . . ?
C7 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 115.0(10) . . ?
C8 C9 H9 122.5 . . ?
C10 C9 H9 122.5 . . ?
C5 C10 N1 106.8(7) . . ?
C5 C10 C9 122.3(8) . . ?
N1 C10 C9 130.9(9) . . ?
N2 C11 C12 111.0(7) . . ?
N2 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
N2 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O1 C12 C11 106.4(7) . . ?
O1 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
O1 C12 H12B 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 O1 125.1(7) . . ?
C14 C13 C13 120.5(5) . 2_656 ?
O1 C13 C13 114.4(4) . 2_656 ?
C13 C14 C15 119.7(8) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C15 C15 C16 118.6(7) 2_656 . ?
C15 C15 C14 119.7(5) 2_656 . ?
C16 C15 C14 121.7(10) . . ?
C17 C16 C15 120.2(13) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C17 121.0(8) . 2_656 ?
C16 C17 H17 119.5 . . ?
C17 C17 H17 119.5 2_656 . ?
C20 O3 C18 117.0(11) . . ?
O3 C18 C19 128.4(14) . . ?
O3 C18 H18A 105.2 . . ?
C19 C18 H18A 105.2 . . ?
O3 C18 H18B 105.2 . . ?
C19 C18 H18B 105.2 . . ?
H18A C18 H18B 105.9 . . ?
C21 C20 O3 129.7(15) . . ?
C21 C20 H20A 104.9 . . ?
O3 C20 H20A 104.9 . . ?
C21 C20 H20B 104.9 . . ?
O3 C20 H20B 104.9 . . ?
H20A C20 H20B 105.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Hg2 Cl1 Hg1 0.0 2_656 . . . ?
I1 Hg2 Cl1 Hg1 105.26(6) 2_656 . . . ?
I1 Hg2 Cl1 Hg1 -114.65(5) . . . . ?
C4 Hg1 Cl1 Hg2 -109.0(2) . . . . ?
C4 Hg1 Cl1 Hg2 83.3(3) 2_656 . . . ?
Cl1 Hg1 Cl1 Hg2 0.0 2_656 . . . ?
C1 C2 C3 N1 -178.7(12) . . . . ?
C4 N1 C3 C2 -108.1(12) . . . . ?
C10 N1 C3 C2 80.3(15) . . . . ?
C5 N2 C4 N1 0.3(9) . . . . ?
C11 N2 C4 N1 175.4(8) . . . . ?
C5 N2 C4 Hg1 -177.0(6) . . . . ?
C11 N2 C4 Hg1 -1.9(12) . . . . ?
C10 N1 C4 N2 0.0(10) . . . . ?
C3 N1 C4 N2 -172.7(11) . . . . ?
C10 N1 C4 Hg1 177.2(6) . . . . ?
C3 N1 C4 Hg1 4.4(15) . . . . ?
C4 Hg1 C4 N2 62.8(7) 2_656 . . . ?
Cl1 Hg1 C4 N2 -157.5(6) 2_656 . . . ?
Cl1 Hg1 C4 N2 -79.2(7) . . . . ?
C4 Hg1 C4 N1 -113.9(8) 2_656 . . . ?
Cl1 Hg1 C4 N1 25.8(9) 2_656 . . . ?
Cl1 Hg1 C4 N1 104.2(8) . . . . ?
C4 N2 C5 C10 -0.5(9) . . . . ?
C11 N2 C5 C10 -175.7(7) . . . . ?
C4 N2 C5 C6 178.7(9) . . . . ?
C11 N2 C5 C6 3.4(13) . . . . ?
C10 C5 C6 C7 -1.4(13) . . . . ?
N2 C5 C6 C7 179.6(9) . . . . ?
C5 C6 C7 C8 -0.5(16) . . . . ?
C6 C7 C8 C9 2.1(19) . . . . ?
C7 C8 C9 C10 -1.7(18) . . . . ?
N2 C5 C10 N1 0.5(9) . . . . ?
C6 C5 C10 N1 -178.8(8) . . . . ?
N2 C5 C10 C9 -179.1(9) . . . . ?
C6 C5 C10 C9 1.7(14) . . . . ?
C4 N1 C10 C5 -0.3(10) . . . . ?
C3 N1 C10 C5 172.4(11) . . . . ?
C4 N1 C10 C9 179.2(11) . . . . ?
C3 N1 C10 C9 -8.1(17) . . . . ?
C8 C9 C10 C5 -0.1(16) . . . . ?
C8 C9 C10 N1 -179.6(10) . . . . ?
C4 N2 C11 C12 -93.9(10) . . . . ?
C5 N2 C11 C12 80.6(9) . . . . ?
C13 O1 C12 C11 -175.2(7) . . . . ?
N2 C11 C12 O1 63.0(9) . . . . ?
C12 O1 C13 C14 -1.4(12) . . . . ?
C12 O1 C13 C13 -179.8(9) . . . 2_656 ?
O1 C13 C14 C15 -178.9(9) . . . . ?
C13 C13 C14 C15 -0.7(15) 2_656 . . . ?
C13 C14 C15 C15 1.2(17) . . . 2_656 ?
C13 C14 C15 C16 -177.8(10) . . . . ?
C15 C15 C16 C17 4(2) 2_656 . . . ?
C14 C15 C16 C17 -177.2(11) . . . . ?
C15 C16 C17 C17 -4(3) . . . 2_656 ?
C20 O3 C18 C19 175(6) . . . . ?
C18 O3 C20 C21 179(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.194
####################################################################### 
# 
# 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_n130417a
_database_code_depnum_ccdc_archive 'CCDC 1033247'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H55 Hg I2 N5 O4 S2'
_chemical_formula_weight         1212.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.477(4)
_cell_length_b                   19.092(5)
_cell_length_c                   16.200(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.137(5)
_cell_angle_gamma                90.00
_cell_volume                     4780(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6308
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      24.14

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.4887
_exptl_absorpt_correction_T_max  0.5427
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24279
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8435
_reflns_number_gt                6206
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0540P)²+21.4613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8435
_refine_ls_number_parameters     527
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.73008(2) 0.937113(18) 0.753137(17) 0.04651(12) Uani 1 1 d . . .
I1 I 0.58104(4) 1.03696(3) 0.81210(4) 0.0678(2) Uani 1 1 d . . .
I2 I 0.86729(5) 1.04681(4) 0.69408(4) 0.0774(2) Uani 1 1 d . . .
S1 S 0.7066(2) 0.28224(16) 0.2333(2) 0.0874(8) Uani 1 1 d . . .
O1 O 0.8250(3) 0.7761(3) 0.7521(3) 0.0513(14) Uani 1 1 d . . .
O2 O 0.6600(3) 0.7675(3) 0.7511(3) 0.0492(13) Uani 1 1 d . . .
O3 O 0.6478(6) 0.2221(5) 0.2478(7) 0.132(4) Uani 1 1 d . . .
N1 N 0.8234(4) 0.9364(3) 0.9338(4) 0.0442(15) Uani 1 1 d . . .
N2 N 0.9043(4) 0.8923(3) 0.8395(4) 0.0438(15) Uani 1 1 d . . .
N3 N 0.5651(4) 0.8765(3) 0.6638(3) 0.0419(15) Uani 1 1 d . . .
N4 N 0.6399(4) 0.9293(3) 0.5722(4) 0.0495(16) Uani 1 1 d . . .
N5 N 0.7241(12) 0.3358(9) 0.5361(11) 0.180(7) Uani 1 1 d . . .
C1 C 0.6123(9) 0.7973(7) 1.0185(8) 0.114(5) Uani 1 1 d . . .
H1A H 0.6537 0.7722 1.0535 0.137 Uiso 1 1 calc R . .
H1B H 0.5833 0.7653 0.9807 0.137 Uiso 1 1 calc R . .
H1C H 0.5706 0.8193 1.0519 0.137 Uiso 1 1 calc R . .
C2 C 0.6588(7) 0.8534(6) 0.9700(6) 0.082(3) Uani 1 1 d . . .
H2A H 0.7007 0.8309 0.9363 0.099 Uiso 1 1 calc R . .
H2B H 0.6169 0.8772 0.9332 0.099 Uiso 1 1 calc R . .
C3 C 0.7042(6) 0.9060(6) 1.0251(6) 0.075(3) Uani 1 1 d . . .
H3A H 0.7470 0.8822 1.0610 0.090 Uiso 1 1 calc R . .
H3B H 0.6625 0.9275 1.0599 0.090 Uiso 1 1 calc R . .
C4 C 0.7490(6) 0.9635(5) 0.9774(5) 0.058(2) Uani 1 1 d . . .
H4A H 0.7076 0.9843 0.9375 0.069 Uiso 1 1 calc R . .
H4B H 0.7689 0.9999 1.0156 0.069 Uiso 1 1 calc R . .
C5 C 0.9031(5) 0.9198(4) 0.9743(5) 0.0476(19) Uani 1 1 d . . .
C6 C 0.9547(5) 0.8917(4) 0.9142(5) 0.0465(19) Uani 1 1 d . . .
C7 C 1.0392(5) 0.8715(5) 0.9341(6) 0.063(2) Uani 1 1 d . . .
H7 H 1.0746 0.8533 0.8948 0.075 Uiso 1 1 calc R . .
C8 C 1.0684(6) 0.8801(6) 1.0167(7) 0.080(3) Uani 1 1 d . . .
H8 H 1.1250 0.8674 1.0319 0.096 Uiso 1 1 calc R . .
C9 C 1.0177(7) 0.9064(6) 1.0763(6) 0.079(3) Uani 1 1 d . . .
H9 H 1.0402 0.9098 1.1306 0.095 Uiso 1 1 calc R . .
C10 C 0.9338(6) 0.9280(5) 1.0568(5) 0.064(3) Uani 1 1 d . . .
H10 H 0.8994 0.9470 1.0964 0.077 Uiso 1 1 calc R . .
C11 C 0.8248(5) 0.9194(4) 0.8520(4) 0.0385(17) Uani 1 1 d . . .
C12 C 0.9331(5) 0.8635(4) 0.7619(5) 0.0464(19) Uani 1 1 d . . .
H12A H 0.9944 0.8729 0.7581 0.056 Uiso 1 1 calc R . .
H12B H 0.9024 0.8867 0.7158 0.056 Uiso 1 1 calc R . .
C13 C 0.9177(5) 0.7855(4) 0.7557(5) 0.0482(19) Uani 1 1 d . . .
H13A H 0.9419 0.7668 0.7063 0.058 Uiso 1 1 calc R . .
H13B H 0.9442 0.7617 0.8035 0.058 Uiso 1 1 calc R . .
C14 C 0.7946(5) 0.7079(4) 0.7526(4) 0.0430(18) Uani 1 1 d . . .
C15 C 0.7018(5) 0.7025(4) 0.7530(4) 0.0420(18) Uani 1 1 d . . .
C16 C 0.6627(5) 0.6400(4) 0.7543(4) 0.0443(18) Uani 1 1 d . . .
H16 H 0.6026 0.6376 0.7539 0.053 Uiso 1 1 calc R . .
C17 C 0.7124(5) 0.5769(4) 0.7562(4) 0.0449(19) Uani 1 1 d . . .
C18 C 0.6742(6) 0.5088(5) 0.7581(5) 0.059(2) Uani 1 1 d . . .
H18 H 0.6143 0.5046 0.7578 0.070 Uiso 1 1 calc R . .
C19 C 0.7235(7) 0.4501(5) 0.7604(6) 0.075(3) Uani 1 1 d . . .
H19 H 0.6970 0.4064 0.7609 0.089 Uiso 1 1 calc R . .
C20 C 0.8147(7) 0.4546(5) 0.7620(7) 0.073(3) Uani 1 1 d . . .
H20 H 0.8481 0.4141 0.7640 0.088 Uiso 1 1 calc R . .
C21 C 0.8529(6) 0.5182(5) 0.7607(6) 0.062(2) Uani 1 1 d . . .
H21 H 0.9130 0.5208 0.7622 0.074 Uiso 1 1 calc R . .
C22 C 0.8034(5) 0.5817(4) 0.7570(4) 0.0448(18) Uani 1 1 d . . .
C23 C 0.8430(5) 0.6487(4) 0.7548(4) 0.0462(19) Uani 1 1 d . . .
H23 H 0.9030 0.6520 0.7550 0.055 Uiso 1 1 calc R . .
C24 C 0.5665(4) 0.7682(4) 0.7492(5) 0.0446(18) Uani 1 1 d . . .
H24A H 0.5461 0.7478 0.7994 0.054 Uiso 1 1 calc R . .
H24B H 0.5427 0.7415 0.7022 0.054 Uiso 1 1 calc R . .
C25 C 0.5395(5) 0.8442(4) 0.7418(5) 0.0458(19) Uani 1 1 d . . .
H25A H 0.4771 0.8473 0.7446 0.055 Uiso 1 1 calc R . .
H25B H 0.5657 0.8702 0.7881 0.055 Uiso 1 1 calc R . .
C26 C 0.6397(5) 0.9118(4) 0.6523(4) 0.0436(18) Uani 1 1 d . . .
C27 C 0.5634(5) 0.9058(4) 0.5301(5) 0.051(2) Uani 1 1 d . . .
C28 C 0.5158(5) 0.8720(4) 0.5882(5) 0.049(2) Uani 1 1 d . . .
C29 C 0.4357(5) 0.8421(5) 0.5677(6) 0.062(2) Uani 1 1 d . . .
H29 H 0.4031 0.8198 0.6065 0.074 Uiso 1 1 calc R . .
C30 C 0.4076(7) 0.8478(6) 0.4843(6) 0.082(3) Uani 1 1 d . . .
H30 H 0.3550 0.8275 0.4672 0.098 Uiso 1 1 calc R . .
C31 C 0.4546(7) 0.8825(6) 0.4256(6) 0.081(3) Uani 1 1 d . . .
H31 H 0.4322 0.8852 0.3713 0.097 Uiso 1 1 calc R . .
C32 C 0.5337(6) 0.9129(6) 0.4466(5) 0.068(3) Uani 1 1 d . . .
H32 H 0.5654 0.9365 0.4082 0.081 Uiso 1 1 calc R . .
C33 C 0.7136(7) 0.9596(5) 0.5290(5) 0.069(3) Uani 1 1 d . . .
H33A H 0.7534 0.9822 0.5689 0.083 Uiso 1 1 calc R . .
H33B H 0.6922 0.9947 0.4897 0.083 Uiso 1 1 calc R . .
C34 C 0.7614(7) 0.9018(7) 0.4833(6) 0.086(4) Uani 1 1 d . . .
H34A H 0.7200 0.8781 0.4458 0.104 Uiso 1 1 calc R . .
H34B H 0.8041 0.9238 0.4500 0.104 Uiso 1 1 calc R . .
C35 C 0.8053(8) 0.8491(7) 0.5364(7) 0.097(4) Uani 1 1 d . . .
H35A H 0.7640 0.8289 0.5725 0.116 Uiso 1 1 calc R . .
H35B H 0.8503 0.8718 0.5709 0.116 Uiso 1 1 calc R . .
C36 C 0.8457(9) 0.7906(8) 0.4867(8) 0.126(5) Uani 1 1 d . . .
H36A H 0.8033 0.7726 0.4468 0.152 Uiso 1 1 calc R . .
H36B H 0.8651 0.7537 0.5234 0.152 Uiso 1 1 calc R . .
H36C H 0.8940 0.8089 0.4588 0.152 Uiso 1 1 calc R . .
C37 C 0.8078(9) 0.2481(7) 0.2104(11) 0.138(6) Uani 1 1 d . . .
H37A H 0.8521 0.2694 0.2458 0.166 Uiso 1 1 calc R . .
H37B H 0.8185 0.2578 0.1538 0.166 Uiso 1 1 calc R . .
H37C H 0.8080 0.1983 0.2192 0.166 Uiso 1 1 calc R . .
C38 C 0.7432(10) 0.3130(7) 0.3290(7) 0.118(5) Uani 1 1 d . . .
H38A H 0.6955 0.3169 0.3641 0.142 Uiso 1 1 calc R . .
H38B H 0.7694 0.3581 0.3229 0.142 Uiso 1 1 calc R . .
H38C H 0.7852 0.2810 0.3532 0.142 Uiso 1 1 calc R . .
C41 C 0.6631(11) 0.3603(9) 0.5471(9) 0.111(5) Uani 1 1 d . . .
C42 C 0.5885(10) 0.3943(11) 0.5608(9) 0.151(7) Uani 1 1 d . . .
H42A H 0.5962 0.4221 0.6101 0.181 Uiso 1 1 calc R . .
H42B H 0.5432 0.3608 0.5674 0.181 Uiso 1 1 calc R . .
H42C H 0.5733 0.4242 0.5146 0.181 Uiso 1 1 calc R . .
O4 O 0.9322(10) 0.3166(10) 0.8715(8) 0.117(3) Uani 0.786(6) 1 d PD A 1
S2 S 0.9282(3) 0.3367(3) 0.9612(3) 0.1091(16) Uani 0.786(6) 1 d PD A 1
C39 C 0.9486(14) 0.4267(7) 0.9655(17) 0.144(6) Uani 0.786(6) 1 d PDU A 1
H39A H 0.9777 0.4407 0.9173 0.173 Uiso 0.786(6) 1 calc PR A 1
H39B H 0.9845 0.4372 1.0141 0.173 Uiso 0.786(6) 1 calc PR A 1
H39C H 0.8949 0.4516 0.9674 0.173 Uiso 0.786(6) 1 calc PR A 1
C40 C 0.8180(6) 0.3443(10) 0.9787(11) 0.125(7) Uani 0.786(6) 1 d PD A 1
H40A H 0.7897 0.3709 0.9347 0.150 Uiso 0.786(6) 1 calc PR A 1
H40B H 0.8112 0.3678 1.0304 0.150 Uiso 0.786(6) 1 calc PR A 1
H40C H 0.7926 0.2985 0.9806 0.150 Uiso 0.786(6) 1 calc PR A 1
O4' O 0.934(3) 0.315(3) 0.881(4) 0.117(3) Uani 0.214(6) 1 d PD A 2
S2' S 0.8759(12) 0.3605(11) 0.9301(12) 0.1091(16) Uani 0.214(6) 1 d PD A 2
C39' C 0.955(5) 0.421(3) 0.965(5) 0.144(6) Uani 0.214(6) 1 d PDU A 2
H39D H 1.0053 0.3959 0.9868 0.173 Uiso 0.214(6) 1 calc PR A 2
H39E H 0.9327 0.4493 1.0077 0.173 Uiso 0.214(6) 1 calc PR A 2
H39F H 0.9706 0.4498 0.9200 0.173 Uiso 0.214(6) 1 calc PR A 2
C40' C 0.883(4) 0.310(3) 1.021(2) 0.125(7) Uani 0.214(6) 1 d PD A 2
H40D H 0.8463 0.2694 1.0133 0.150 Uiso 0.214(6) 1 calc PR A 2
H40E H 0.8636 0.3374 1.0659 0.150 Uiso 0.214(6) 1 calc PR A 2
H40F H 0.9414 0.2955 1.0322 0.150 Uiso 0.214(6) 1 calc PR 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
Hg1 C11 2.138(7) . ?
Hg1 C26 2.146(7) . ?
Hg1 I2 3.1677(9) . ?
Hg1 I1 3.1794(9) . ?
S1 O3 1.492(9) . ?
S1 C38 1.723(12) . ?
S1 C37 1.754(13) . ?
O1 C14 1.384(9) . ?
O1 C13 1.443(9) . ?
O2 C15 1.399(9) . ?
O2 C24 1.446(8) . ?
N1 C11 1.366(9) . ?
N1 C5 1.402(10) . ?
N1 C4 1.477(10) . ?
N2 C11 1.361(9) . ?
N2 C6 1.403(9) . ?
N2 C12 1.463(9) . ?
N3 C26 1.359(10) . ?
N3 C28 1.409(9) . ?
N3 C25 1.480(9) . ?
N4 C26 1.340(9) . ?
N4 C27 1.407(10) . ?
N4 C33 1.488(11) . ?
N5 C41 1.078(19) . ?
C1 C2 1.531(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.495(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.530(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.399(11) . ?
C5 C10 1.403(11) . ?
C6 C7 1.385(11) . ?
C7 C8 1.397(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.372(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.511(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C23 1.356(11) . ?
C14 C15 1.440(11) . ?
C15 C16 1.339(11) . ?
C16 C17 1.429(11) . ?
C16 H16 0.9300 . ?
C17 C22 1.410(11) . ?
C17 C18 1.430(11) . ?
C18 C19 1.355(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.412(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.351(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.434(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.421(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.513(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C27 C28 1.387(11) . ?
C27 C32 1.411(11) . ?
C28 C29 1.389(11) . ?
C29 C30 1.400(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(14) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.541(15) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.466(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.530(16) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C41 C42 1.35(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O4 S2 1.508(9) . ?
S2 C39 1.749(10) . ?
S2 C40 1.751(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
O4' S2' 1.502(10) . ?
S2' C39' 1.752(10) . ?
S2' C40' 1.754(10) . ?
C39' H39D 0.9600 . ?
C39' H39E 0.9600 . ?
C39' H39F 0.9600 . ?
C40' H40D 0.9600 . ?
C40' H40E 0.9600 . ?
C40' H40F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Hg1 C26 157.8(3) . . ?
C11 Hg1 I2 83.53(19) . . ?
C26 Hg1 I2 109.8(2) . . ?
C11 Hg1 I1 110.4(2) . . ?
C26 Hg1 I1 84.9(2) . . ?
I2 Hg1 I1 101.75(3) . . ?
O3 S1 C38 107.1(7) . . ?
O3 S1 C37 107.8(6) . . ?
C38 S1 C37 93.7(8) . . ?
C14 O1 C13 117.0(6) . . ?
C15 O2 C24 118.0(6) . . ?
C11 N1 C5 109.9(6) . . ?
C11 N1 C4 127.0(7) . . ?
C5 N1 C4 123.0(6) . . ?
C11 N2 C6 109.8(6) . . ?
C11 N2 C12 126.2(6) . . ?
C6 N2 C12 123.8(7) . . ?
C26 N3 C28 109.6(6) . . ?
C26 N3 C25 126.4(6) . . ?
C28 N3 C25 123.9(6) . . ?
C26 N4 C27 110.2(6) . . ?
C26 N4 C33 126.5(7) . . ?
C27 N4 C33 122.8(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112.5(9) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 113.1(8) . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N1 C4 C3 112.1(7) . . ?
N1 C4 H4A 109.2 . . ?
C3 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 N1 106.4(6) . . ?
C6 C5 C10 121.9(8) . . ?
N1 C5 C10 131.6(8) . . ?
C7 C6 C5 120.8(7) . . ?
C7 C6 N2 132.6(8) . . ?
C5 C6 N2 106.6(7) . . ?
C6 C7 C8 116.2(9) . . ?
C6 C7 H7 121.9 . . ?
C8 C7 H7 121.9 . . ?
C9 C8 C7 123.4(9) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C8 C9 C10 120.9(9) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C5 116.8(9) . . ?
C9 C10 H10 121.6 . . ?
C5 C10 H10 121.6 . . ?
N2 C11 N1 107.3(6) . . ?
N2 C11 Hg1 122.5(5) . . ?
N1 C11 Hg1 130.0(5) . . ?
N2 C12 C13 111.9(6) . . ?
N2 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O1 C13 C12 106.2(6) . . ?
O1 C13 H13A 110.5 . . ?
C12 C13 H13A 110.5 . . ?
O1 C13 H13B 110.5 . . ?
C12 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C23 C14 O1 126.6(7) . . ?
C23 C14 C15 119.3(7) . . ?
O1 C14 C15 114.1(7) . . ?
C16 C15 O2 125.6(7) . . ?
C16 C15 C14 121.1(7) . . ?
O2 C15 C14 113.3(6) . . ?
C15 C16 C17 120.5(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C22 C17 C16 118.8(7) . . ?
C22 C17 C18 118.2(7) . . ?
C16 C17 C18 123.0(7) . . ?
C19 C18 C17 121.3(9) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.8(9) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.4(9) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.8(9) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C23 119.4(7) . . ?
C17 C22 C21 118.5(7) . . ?
C23 C22 C21 122.2(8) . . ?
C14 C23 C22 120.9(7) . . ?
C14 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
O2 C24 C25 106.4(6) . . ?
O2 C24 H24A 110.4 . . ?
C25 C24 H24A 110.4 . . ?
O2 C24 H24B 110.4 . . ?
C25 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
N3 C25 C24 112.4(6) . . ?
N3 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
N3 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N4 C26 N3 107.6(6) . . ?
N4 C26 Hg1 130.2(6) . . ?
N3 C26 Hg1 122.1(5) . . ?
C28 C27 N4 106.4(6) . . ?
C28 C27 C32 122.6(8) . . ?
N4 C27 C32 131.0(8) . . ?
C27 C28 C29 121.9(7) . . ?
C27 C28 N3 106.2(7) . . ?
C29 C28 N3 131.9(8) . . ?
C28 C29 C30 115.2(9) . . ?
C28 C29 H29 122.4 . . ?
C30 C29 H29 122.4 . . ?
C31 C30 C29 123.2(9) . . ?
C31 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C32 C31 C30 121.4(9) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C27 115.7(9) . . ?
C31 C32 H32 122.2 . . ?
C27 C32 H32 122.2 . . ?
N4 C33 C34 110.4(8) . . ?
N4 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
N4 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 115.3(8) . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34A 108.4 . . ?
C35 C34 H34B 108.4 . . ?
C33 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 112.4(10) . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S1 C37 H37A 109.5 . . ?
S1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
S1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S1 C38 H38A 109.5 . . ?
S1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
S1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C41 C42 177(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 S2 C39 105.7(8) . . ?
O4 S2 C40 105.6(8) . . ?
C39 S2 C40 95.0(6) . . ?
O4' S2' C39' 97(3) . . ?
O4' S2' C40' 97(3) . . ?
C39' S2' C40' 94.7(7) . . ?
S2' C39' H39D 109.5 . . ?
S2' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
S2' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
S2' C40' H40D 109.5 . . ?
S2' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
S2' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -178.5(10) . . . . ?
C11 N1 C4 C3 99.8(9) . . . . ?
C5 N1 C4 C3 -75.7(10) . . . . ?
C2 C3 C4 N1 -68.2(11) . . . . ?
C11 N1 C5 C6 0.1(9) . . . . ?
C4 N1 C5 C6 176.2(7) . . . . ?
C11 N1 C5 C10 178.9(9) . . . . ?
C4 N1 C5 C10 -5.0(14) . . . . ?
N1 C5 C6 C7 178.3(8) . . . . ?
C10 C5 C6 C7 -0.7(13) . . . . ?
N1 C5 C6 N2 0.0(9) . . . . ?
C10 C5 C6 N2 -179.0(8) . . . . ?
C11 N2 C6 C7 -178.1(9) . . . . ?
C12 N2 C6 C7 5.6(14) . . . . ?
C11 N2 C6 C5 -0.1(9) . . . . ?
C12 N2 C6 C5 -176.4(7) . . . . ?
C5 C6 C7 C8 0.7(13) . . . . ?
N2 C6 C7 C8 178.5(9) . . . . ?
C6 C7 C8 C9 0.5(16) . . . . ?
C7 C8 C9 C10 -1.8(18) . . . . ?
C8 C9 C10 C5 1.7(16) . . . . ?
C6 C5 C10 C9 -0.5(14) . . . . ?
N1 C5 C10 C9 -179.2(9) . . . . ?
C6 N2 C11 N1 0.1(8) . . . . ?
C12 N2 C11 N1 176.4(6) . . . . ?
C6 N2 C11 Hg1 175.4(5) . . . . ?
C12 N2 C11 Hg1 -8.3(10) . . . . ?
C5 N1 C11 N2 -0.1(8) . . . . ?
C4 N1 C11 N2 -176.0(7) . . . . ?
C5 N1 C11 Hg1 -175.0(6) . . . . ?
C4 N1 C11 Hg1 9.1(11) . . . . ?
C26 Hg1 C11 N2 64.1(10) . . . . ?
I2 Hg1 C11 N2 -64.6(6) . . . . ?
I1 Hg1 C11 N2 -164.7(5) . . . . ?
C26 Hg1 C11 N1 -121.7(8) . . . . ?
I2 Hg1 C11 N1 109.6(7) . . . . ?
I1 Hg1 C11 N1 9.4(7) . . . . ?
C11 N2 C12 C13 -91.7(9) . . . . ?
C6 N2 C12 C13 84.0(9) . . . . ?
C14 O1 C13 C12 -175.2(6) . . . . ?
N2 C12 C13 O1 65.3(8) . . . . ?
C13 O1 C14 C23 -1.0(10) . . . . ?
C13 O1 C14 C15 177.1(6) . . . . ?
C24 O2 C15 C16 -0.9(10) . . . . ?
C24 O2 C15 C14 178.4(6) . . . . ?
C23 C14 C15 C16 -1.1(11) . . . . ?
O1 C14 C15 C16 -179.4(6) . . . . ?
C23 C14 C15 O2 179.6(6) . . . . ?
O1 C14 C15 O2 1.3(9) . . . . ?
O2 C15 C16 C17 180.0(7) . . . . ?
C14 C15 C16 C17 0.8(11) . . . . ?
C15 C16 C17 C22 0.2(11) . . . . ?
C15 C16 C17 C18 179.5(7) . . . . ?
C22 C17 C18 C19 -0.2(12) . . . . ?
C16 C17 C18 C19 -179.6(8) . . . . ?
C17 C18 C19 C20 0.8(15) . . . . ?
C18 C19 C20 C21 -0.5(17) . . . . ?
C19 C20 C21 C22 -0.5(15) . . . . ?
C16 C17 C22 C23 -0.8(11) . . . . ?
C18 C17 C22 C23 179.8(7) . . . . ?
C16 C17 C22 C21 178.6(7) . . . . ?
C18 C17 C22 C21 -0.8(11) . . . . ?
C20 C21 C22 C17 1.1(13) . . . . ?
C20 C21 C22 C23 -179.5(9) . . . . ?
O1 C14 C23 C22 178.5(7) . . . . ?
C15 C14 C23 C22 0.5(11) . . . . ?
C17 C22 C23 C14 0.4(11) . . . . ?
C21 C22 C23 C14 -179.0(7) . . . . ?
C15 O2 C24 C25 -176.4(6) . . . . ?
C26 N3 C25 C24 -92.0(9) . . . . ?
C28 N3 C25 C24 84.8(8) . . . . ?
O2 C24 C25 N3 63.2(8) . . . . ?
C27 N4 C26 N3 0.7(9) . . . . ?
C33 N4 C26 N3 -170.9(8) . . . . ?
C27 N4 C26 Hg1 -175.0(6) . . . . ?
C33 N4 C26 Hg1 13.3(13) . . . . ?
C28 N3 C26 N4 -0.5(9) . . . . ?
C25 N3 C26 N4 176.7(7) . . . . ?
C28 N3 C26 Hg1 175.6(5) . . . . ?
C25 N3 C26 Hg1 -7.2(10) . . . . ?
C11 Hg1 C26 N4 -116.7(9) . . . . ?
I2 Hg1 C26 N4 7.7(8) . . . . ?
I1 Hg1 C26 N4 108.4(7) . . . . ?
C11 Hg1 C26 N3 68.1(10) . . . . ?
I2 Hg1 C26 N3 -167.5(5) . . . . ?
I1 Hg1 C26 N3 -66.8(6) . . . . ?
C26 N4 C27 C28 -0.6(9) . . . . ?
C33 N4 C27 C28 171.4(8) . . . . ?
C26 N4 C27 C32 178.5(9) . . . . ?
C33 N4 C27 C32 -9.5(14) . . . . ?
N4 C27 C28 C29 180.0(8) . . . . ?
C32 C27 C28 C29 0.8(14) . . . . ?
N4 C27 C28 N3 0.3(9) . . . . ?
C32 C27 C28 N3 -178.9(8) . . . . ?
C26 N3 C28 C27 0.2(9) . . . . ?
C25 N3 C28 C27 -177.1(7) . . . . ?
C26 N3 C28 C29 -179.5(9) . . . . ?
C25 N3 C28 C29 3.2(14) . . . . ?
C27 C28 C29 C30 0.8(13) . . . . ?
N3 C28 C29 C30 -179.6(9) . . . . ?
C28 C29 C30 C31 -1.6(16) . . . . ?
C29 C30 C31 C32 0.9(18) . . . . ?
C30 C31 C32 C27 0.7(16) . . . . ?
C28 C27 C32 C31 -1.5(14) . . . . ?
N4 C27 C32 C31 179.5(9) . . . . ?
C26 N4 C33 C34 98.2(10) . . . . ?
C27 N4 C33 C34 -72.5(10) . . . . ?
N4 C33 C34 C35 -65.6(11) . . . . ?
C33 C34 C35 C36 175.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_n130410c
_database_code_depnum_ccdc_archive 'CCDC 1033248'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H40 Hg I2 N4 O3'
_chemical_formula_weight         947.04

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   15.437(2)
_cell_length_b                   15.405(2)
_cell_length_c                   15.041(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.081(2)
_cell_angle_gamma                90.00
_cell_volume                     3400.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5692
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.22

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    6.375
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.3932
_exptl_absorpt_correction_T_max  0.4912
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8584
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2990
_reflns_number_gt                2769
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0453P)²+15.3714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2990
_refine_ls_number_parameters     187
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0860
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.090
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.0000 0.253488(19) 0.2500 0.03819(12) Uani 1 2 d S . .
I1 I -0.14107(3) 0.11941(3) 0.26199(3) 0.05707(15) Uani 1 1 d . . .
O1 O 0.0869(2) 0.4564(2) 0.2689(3) 0.0413(9) Uani 1 1 d . . .
N1 N 0.0693(3) 0.2871(3) 0.4690(3) 0.0462(11) Uani 1 1 d . . .
N2 N 0.1650(3) 0.3296(3) 0.4028(3) 0.0397(10) Uani 1 1 d . . .
C1 C -0.2234(10) 0.4053(10) 0.4589(11) 0.155(5) Uani 1 1 d U . .
H1A H -0.1847 0.4502 0.4482 0.232 Uiso 1 1 calc R . .
H1B H -0.2405 0.4192 0.5134 0.232 Uiso 1 1 calc R . .
H1C H -0.2771 0.4007 0.4056 0.232 Uiso 1 1 calc R . .
C2 C -0.1717(8) 0.3179(8) 0.4742(9) 0.115(4) Uani 1 1 d U . .
H2A H -0.1682 0.2930 0.5345 0.137 Uiso 1 1 calc R . .
H2B H -0.2010 0.2767 0.4254 0.137 Uiso 1 1 calc R . .
C3 C -0.0831(7) 0.3412(7) 0.4704(8) 0.100(3) Uani 1 1 d U . .
H3A H -0.0565 0.3838 0.5187 0.120 Uiso 1 1 calc R . .
H3B H -0.0892 0.3680 0.4104 0.120 Uiso 1 1 calc R . .
C4 C -0.0157(6) 0.2591(5) 0.4843(5) 0.065(2) Uani 1 1 d . . .
H4A H -0.0030 0.2361 0.5471 0.079 Uiso 1 1 calc R . .
H4B H -0.0441 0.2137 0.4402 0.079 Uiso 1 1 calc R . .
C5 C 0.0832(4) 0.2932(3) 0.3854(4) 0.0364(11) Uani 1 1 d . . .
C6 C 0.2020(4) 0.3476(4) 0.4968(4) 0.0545(16) Uani 1 1 d . . .
H6 H 0.2580 0.3737 0.5258 0.065 Uiso 1 1 calc R . .
C7 C 0.1419(5) 0.3202(4) 0.5382(4) 0.0562(16) Uani 1 1 d . . .
H7 H 0.1481 0.3230 0.6017 0.067 Uiso 1 1 calc R . .
C8 C 0.2052(4) 0.3577(4) 0.3321(4) 0.0456(13) Uani 1 1 d . . .
H8A H 0.1827 0.3214 0.2771 0.055 Uiso 1 1 calc R . .
H8B H 0.2708 0.3508 0.3559 0.055 Uiso 1 1 calc R . .
C9 C 0.1830(4) 0.4508(4) 0.3053(4) 0.0442(13) Uani 1 1 d . . .
H9A H 0.2055 0.4882 0.3595 0.053 Uiso 1 1 calc R . .
H9B H 0.2107 0.4685 0.2585 0.053 Uiso 1 1 calc R . .
C10 C 0.0484(3) 0.5373(3) 0.2597(3) 0.0348(11) Uani 1 1 d . . .
C11 C 0.0947(4) 0.6138(3) 0.2673(4) 0.0411(12) Uani 1 1 d . . .
H11 H 0.1574 0.6135 0.2784 0.049 Uiso 1 1 calc R . .
C12 C 0.0474(4) 0.6936(4) 0.2584(4) 0.0450(13) Uani 1 1 d . . .
C13 C 0.0934(6) 0.7738(5) 0.2661(5) 0.0636(19) Uani 1 1 d . . .
H13 H 0.1560 0.7746 0.2765 0.076 Uiso 1 1 calc R . .
C14 C 0.0468(6) 0.8505(5) 0.2584(6) 0.081(3) Uani 1 1 d . . .
H14 H 0.0781 0.9029 0.2645 0.097 Uiso 1 1 calc R . .
O2 O 0.0429(9) 0.0174(10) 0.4998(11) 0.111(4) Uani 0.50 1 d PDU A -1
C15 C 0.1184(15) 0.0772(16) 0.5347(19) 0.133(9) Uani 0.50 1 d PDU A -1


_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
Hg1 C5 2.133(5) . ?
Hg1 C5 2.133(5) 2 ?
Hg1 I1 3.0472(5) 2 ?
Hg1 I1 3.0472(5) . ?
O1 C10 1.368(6) . ?
O1 C9 1.415(6) . ?
N1 C5 1.343(7) . ?
N1 C7 1.370(8) . ?
N1 C4 1.465(10) . ?
N2 C5 1.331(7) . ?
N2 C6 1.379(7) . ?
N2 C8 1.454(8) . ?
C1 C2 1.545(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.433(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.610(13) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C7 1.336(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.500(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.365(8) . ?
C10 C10 1.431(10) 2 ?
C11 C12 1.415(8) . ?
C11 H11 0.9300 . ?
C12 C12 1.404(13) 2 ?
C12 C13 1.412(9) . ?
C13 C14 1.369(11) . ?
C13 H13 0.9300 . ?
C14 C14 1.388(18) 2 ?
C14 H14 0.9300 . ?
O2 C15 1.450(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Hg1 C5 146.7(3) . 2 ?
C5 Hg1 I1 91.22(14) . 2 ?
C5 Hg1 I1 111.56(15) 2 2 ?
C5 Hg1 I1 111.56(15) . . ?
C5 Hg1 I1 91.22(14) 2 . ?
I1 Hg1 I1 94.66(2) 2 . ?
C10 O1 C9 117.7(4) . . ?
C5 N1 C7 110.7(5) . . ?
C5 N1 C4 125.4(5) . . ?
C7 N1 C4 123.4(6) . . ?
C5 N2 C6 110.6(5) . . ?
C5 N2 C8 125.2(4) . . ?
C6 N2 C8 123.7(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 103.4(11) . . ?
C3 C2 H2A 111.1 . . ?
C1 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
C1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
C2 C3 C4 112.6(9) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N1 C4 C3 108.8(6) . . ?
N1 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N1 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N2 C5 N1 105.3(4) . . ?
N2 C5 Hg1 124.2(4) . . ?
N1 C5 Hg1 130.5(4) . . ?
C7 C6 N2 106.7(6) . . ?
C7 C6 H6 126.6 . . ?
N2 C6 H6 126.6 . . ?
C6 C7 N1 106.6(5) . . ?
C6 C7 H7 126.7 . . ?
N1 C7 H7 126.7 . . ?
N2 C8 C9 111.6(5) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O1 C9 C8 106.7(4) . . ?
O1 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
O1 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 O1 125.3(5) . . ?
C11 C10 C10 120.2(3) . 2 ?
O1 C10 C10 114.4(3) . 2 ?
C10 C11 C12 120.0(5) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C12 C13 119.0(4) 2 . ?
C12 C12 C11 119.7(3) 2 . ?
C13 C12 C11 121.3(6) . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C14 120.3(5) . 2 ?
C13 C14 H14 119.8 . . ?
C14 C14 H14 119.8 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.7(10) . . . . ?
C5 N1 C4 C3 -84.1(8) . . . . ?
C7 N1 C4 C3 88.0(8) . . . . ?
C2 C3 C4 N1 173.7(8) . . . . ?
C6 N2 C5 N1 -0.9(6) . . . . ?
C8 N2 C5 N1 -173.0(5) . . . . ?
C6 N2 C5 Hg1 -179.7(4) . . . . ?
C8 N2 C5 Hg1 8.1(7) . . . . ?
C7 N1 C5 N2 0.5(6) . . . . ?
C4 N1 C5 N2 173.4(6) . . . . ?
C7 N1 C5 Hg1 179.2(4) . . . . ?
C4 N1 C5 Hg1 -7.8(9) . . . . ?
C5 Hg1 C5 N2 -70.8(4) 2 . . . ?
I1 Hg1 C5 N2 63.7(4) 2 . . . ?
I1 Hg1 C5 N2 159.2(4) . . . . ?
C5 Hg1 C5 N1 110.6(5) 2 . . . ?
I1 Hg1 C5 N1 -114.8(5) 2 . . . ?
I1 Hg1 C5 N1 -19.3(5) . . . . ?
C5 N2 C6 C7 1.0(7) . . . . ?
C8 N2 C6 C7 173.3(5) . . . . ?
N2 C6 C7 N1 -0.7(7) . . . . ?
C5 N1 C7 C6 0.1(7) . . . . ?
C4 N1 C7 C6 -173.0(6) . . . . ?
C5 N2 C8 C9 91.1(6) . . . . ?
C6 N2 C8 C9 -80.1(6) . . . . ?
C10 O1 C9 C8 165.1(5) . . . . ?
N2 C8 C9 O1 -60.5(6) . . . . ?
C9 O1 C10 C11 11.8(7) . . . . ?
C9 O1 C10 C10 -168.3(5) . . . 2 ?
O1 C10 C11 C12 -178.6(5) . . . . ?
C10 C10 C11 C12 1.6(9) 2 . . . ?
C10 C11 C12 C12 -0.1(10) . . . 2 ?
C10 C11 C12 C13 179.9(6) . . . . ?
C12 C12 C13 C14 0.8(12) 2 . . . ?
C11 C12 C13 C14 -179.2(7) . . . . ?
C12 C13 C14 C14 -0.9(16) . . . 2 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_n130117d
_database_code_depnum_ccdc_archive 'CCDC 1033249'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27.50 H38.50 Hg2 I4 N4 O3.75 S1.75'
_chemical_formula_weight         1450.01

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'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.9097(3)
_cell_length_b                   26.0744(10)
_cell_length_c                   17.0475(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6860(10)
_cell_angle_gamma                90.00
_cell_volume                     3924.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    11.103
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2398
_exptl_absorpt_correction_T_max  0.2696
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20059
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6899
_reflns_number_gt                6221
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0378P)²+23.4198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6899
_refine_ls_number_parameters     440
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0772
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.042
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.77447(3) 0.563821(10) 0.758175(16) 0.02583(8) Uani 1 1 d . . .
Hg2 Hg 0.51952(3) 0.393360(10) 0.717428(18) 0.02812(9) Uani 1 1 d D . .
S1 S 0.6470(5) 0.35896(16) 0.5253(2) 0.0535(15) Uani 0.631(8) 1 d PD A 1
O3 O 0.5081(14) 0.3578(6) 0.5652(6) 0.063(8) Uani 0.631(8) 1 d PD A 1
C25 C 0.608(3) 0.4011(6) 0.4435(9) 0.091(7) Uani 0.631(8) 1 d PDU A 1
H25A H 0.6874 0.3984 0.4106 0.110 Uiso 0.631(8) 1 calc PR A 1
H25B H 0.6034 0.4357 0.4623 0.110 Uiso 0.631(8) 1 calc PR A 1
H25C H 0.5133 0.3921 0.4134 0.110 Uiso 0.631(8) 1 calc PR A 1
C26 C 0.641(2) 0.3024(5) 0.4661(11) 0.108(8) Uani 0.631(8) 1 d PDU A 1
H26A H 0.6684 0.2733 0.4994 0.129 Uiso 0.631(8) 1 calc PR A 1
H26B H 0.7100 0.3057 0.4279 0.129 Uiso 0.631(8) 1 calc PR A 1
H26C H 0.5398 0.2977 0.4392 0.129 Uiso 0.631(8) 1 calc PR A 1
S1' S 0.5380(8) 0.3436(2) 0.4851(4) 0.051(2) Uani 0.369(8) 1 d PD A 2
O3' O 0.494(2) 0.3534(8) 0.5668(6) 0.060(13) Uani 0.369(8) 1 d PD A 2
C25' C 0.532(4) 0.4061(7) 0.4401(16) 0.071(10) Uani 0.369(8) 1 d PDU A 2
H25D H 0.4580 0.4269 0.4611 0.086 Uiso 0.369(8) 1 calc PR A 2
H25E H 0.5055 0.4028 0.3838 0.086 Uiso 0.369(8) 1 calc PR A 2
H25F H 0.6298 0.4221 0.4512 0.086 Uiso 0.369(8) 1 calc PR A 2
C26' C 0.7418(13) 0.3429(14) 0.5009(18) 0.114(15) Uani 0.369(8) 1 d PDU A 2
H26D H 0.7775 0.3636 0.5462 0.137 Uiso 0.369(8) 1 calc PR A 2
H26E H 0.7799 0.3564 0.4551 0.137 Uiso 0.369(8) 1 calc PR A 2
H26F H 0.7768 0.3083 0.5100 0.137 Uiso 0.369(8) 1 calc PR A 2
S2 S 0.2655(7) 0.8505(2) 0.5281(3) 0.1090(16) Uani 0.75 1 d PDU . .
O1 O 0.3484(6) 0.30420(16) 0.7975(3) 0.0232(10) Uani 1 1 d . A .
O2 O 0.3400(7) 0.39138(17) 0.8676(3) 0.0331(13) Uani 1 1 d . A .
O4 O 0.3628(14) 0.8749(5) 0.5930(7) 0.1104(19) Uani 0.75 1 d PDU . .
I1 I 0.71786(6) 0.486262(17) 0.64084(3) 0.02796(12) Uani 1 1 d . A .
I2 I 0.88406(7) 0.512521(19) 0.89499(3) 0.03762(14) Uani 1 1 d . . .
I3 I 0.51419(6) 0.615937(19) 0.78431(3) 0.03794(14) Uani 1 1 d . . .
I4 I 0.97299(6) 0.633316(17) 0.70191(3) 0.02798(12) Uani 1 1 d . . .
N1 N 0.8032(6) 0.3281(2) 0.7734(3) 0.0209(12) Uani 1 1 d . . .
N2 N 0.6159(6) 0.2813(2) 0.7242(3) 0.0220(12) Uani 1 1 d . . .
N3 N 0.3342(6) 0.4807(2) 0.7728(4) 0.0232(13) Uani 1 1 d . . .
N4 N 0.2620(7) 0.4672(2) 0.6497(4) 0.0325(15) Uani 1 1 d . . .
C1 C 1.0102(9) 0.3828(3) 0.7406(5) 0.0356(18) Uani 1 1 d . . .
H1A H 1.0786 0.3544 0.7402 0.043 Uiso 1 1 calc R A .
H1B H 1.0666 0.4134 0.7561 0.043 Uiso 1 1 calc R . .
H1C H 0.9556 0.3874 0.6885 0.043 Uiso 1 1 calc R . .
C2 C 0.8994(8) 0.3723(3) 0.7987(5) 0.0294(16) Uani 1 1 d . A .
H2A H 0.9548 0.3656 0.8506 0.035 Uiso 1 1 calc R . .
H2B H 0.8364 0.4023 0.8027 0.035 Uiso 1 1 calc R . .
C3 C 0.8490(9) 0.2772(3) 0.7819(5) 0.0299(17) Uani 1 1 d . A .
H3 H 0.9436 0.2656 0.8046 0.036 Uiso 1 1 calc R . .
C4 C 0.7322(8) 0.2478(3) 0.7514(4) 0.0279(16) Uani 1 1 d . A .
H4 H 0.7296 0.2122 0.7490 0.034 Uiso 1 1 calc R . .
C5 C 0.6605(8) 0.3304(2) 0.7387(4) 0.0198(14) Uani 1 1 d . A .
C6 C 0.4597(8) 0.2650(3) 0.6937(4) 0.0237(15) Uani 1 1 d . A .
H6A H 0.4632 0.2338 0.6629 0.028 Uiso 1 1 calc R . .
H6B H 0.4108 0.2914 0.6591 0.028 Uiso 1 1 calc R . .
C7 C 0.3695(9) 0.2557(2) 0.7606(4) 0.0254(15) Uani 1 1 d . . .
H7A H 0.2722 0.2407 0.7407 0.031 Uiso 1 1 calc R A .
H7B H 0.4231 0.2322 0.7986 0.031 Uiso 1 1 calc R . .
C8 C 0.2874(7) 0.3033(3) 0.8670(4) 0.0215(14) Uani 1 1 d . . .
C9 C 0.2327(8) 0.2606(2) 0.8986(4) 0.0219(14) Uani 1 1 d . A .
H9 H 0.2357 0.2294 0.8725 0.026 Uiso 1 1 calc R . .
C10 C 0.1709(8) 0.2631(3) 0.9710(4) 0.0257(15) Uani 1 1 d . . .
C11 C 0.1098(10) 0.2199(3) 1.0046(5) 0.041(2) Uani 1 1 d . A .
H11 H 0.1100 0.1883 0.9794 0.049 Uiso 1 1 calc R . .
C12 C 0.0493(12) 0.2243(4) 1.0751(5) 0.051(2) Uani 1 1 d . . .
H12 H 0.0102 0.1954 1.0972 0.061 Uiso 1 1 calc R A .
C13 C 0.0464(10) 0.2711(4) 1.1131(5) 0.043(2) Uani 1 1 d . A .
H13 H 0.0022 0.2736 1.1594 0.052 Uiso 1 1 calc R . .
C14 C 0.1090(9) 0.3142(3) 1.0826(4) 0.0359(18) Uani 1 1 d . . .
H14 H 0.1118 0.3451 1.1099 0.043 Uiso 1 1 calc R A .
C15 C 0.1680(8) 0.3109(3) 1.0106(4) 0.0240(15) Uani 1 1 d . A .
C16 C 0.2255(9) 0.3551(3) 0.9760(4) 0.0283(16) Uani 1 1 d . . .
H16 H 0.2236 0.3867 1.0013 0.034 Uiso 1 1 calc R A .
C17 C 0.2838(8) 0.3517(3) 0.9057(4) 0.0255(15) Uani 1 1 d . A .
C18 C 0.3380(9) 0.4409(2) 0.9036(4) 0.0296(17) Uani 1 1 d . . .
H18A H 0.3915 0.4401 0.9571 0.036 Uiso 1 1 calc R A .
H18B H 0.2347 0.4519 0.9058 0.036 Uiso 1 1 calc R . .
C19 C 0.4153(9) 0.4765(3) 0.8528(5) 0.0333(18) Uani 1 1 d . A .
H19A H 0.4231 0.5103 0.8770 0.040 Uiso 1 1 calc R . .
H19B H 0.5171 0.4642 0.8500 0.040 Uiso 1 1 calc R . .
C20 C 0.2179(8) 0.5147(3) 0.7487(5) 0.0310(17) Uani 1 1 d . A .
H20 H 0.1774 0.5388 0.7802 0.037 Uiso 1 1 calc R . .
C21 C 0.1754(9) 0.5064(3) 0.6724(5) 0.0318(18) Uani 1 1 d . A .
H21 H 0.1002 0.5240 0.6401 0.038 Uiso 1 1 calc R . .
C22 C 0.3597(8) 0.4514(3) 0.7107(5) 0.0262(16) Uani 1 1 d . A .
C23 C 0.2530(11) 0.4478(4) 0.5680(5) 0.048(2) Uani 1 1 d . A .
H23A H 0.2750 0.4758 0.5338 0.057 Uiso 1 1 calc R . .
H23B H 0.3306 0.4219 0.5661 0.057 Uiso 1 1 calc R . .
C24 C 0.1100(15) 0.4263(4) 0.5374(6) 0.072(4) Uani 1 1 d . . .
H24A H 0.0933 0.3956 0.5662 0.087 Uiso 1 1 calc R A .
H24B H 0.1092 0.4182 0.4824 0.087 Uiso 1 1 calc R . .
H24C H 0.0312 0.4506 0.5430 0.087 Uiso 1 1 calc R . .
C27 C 0.2287(16) 0.8945(4) 0.4475(7) 0.067(4) Uani 0.75 1 d PD . .
C28 C 0.375(3) 0.8091(7) 0.4752(11) 0.164(11) Uani 0.75 1 d PDU . .


_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
Hg1 I2 2.7520(6) . ?
Hg1 I3 2.7748(6) . ?
Hg1 I4 2.7903(5) . ?
Hg1 I1 2.8417(5) . ?
Hg2 C5 2.068(6) . ?
Hg2 C22 2.070(7) . ?
Hg2 O3 2.744(7) . ?
Hg2 O3' 2.753(9) . ?
Hg2 I1 3.3634(5) . ?
S1 O3 1.490(9) . ?
S1 C25 1.772(9) . ?
S1 C26 1.784(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
S1' O3' 1.517(8) . ?
S1' C26' 1.800(10) . ?
S1' C25' 1.800(10) . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
S2 O4 1.456(9) . ?
S2 C28 1.781(9) . ?
S2 C27 1.785(8) . ?
O1 C8 1.368(8) . ?
O1 C7 1.437(8) . ?
O2 C17 1.353(8) . ?
O2 C18 1.431(8) . ?
N1 C5 1.331(9) . ?
N1 C3 1.390(9) . ?
N1 C2 1.467(9) . ?
N2 C5 1.354(9) . ?
N2 C4 1.387(9) . ?
N2 C6 1.482(9) . ?
N3 C22 1.350(9) . ?
N3 C20 1.384(9) . ?
N3 C19 1.459(10) . ?
N4 C22 1.329(10) . ?
N4 C21 1.368(10) . ?
N4 C23 1.474(11) . ?
C1 C2 1.514(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.339(11) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.500(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.356(9) . ?
C8 C17 1.426(9) . ?
C9 C10 1.419(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.406(10) . ?
C10 C15 1.418(10) . ?
C11 C12 1.387(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.422(10) . ?
C16 C17 1.370(10) . ?
C16 H16 0.9300 . ?
C18 C19 1.499(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.323(11) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C24 1.426(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Hg1 I3 108.140(19) . . ?
I2 Hg1 I4 115.952(19) . . ?
I3 Hg1 I4 108.602(17) . . ?
I2 Hg1 I1 105.077(17) . . ?
I3 Hg1 I1 112.833(19) . . ?
I4 Hg1 I1 106.332(16) . . ?
C5 Hg2 C22 170.5(3) . . ?
C5 Hg2 O3 80.9(4) . . ?
C22 Hg2 O3 104.8(4) . . ?
C5 Hg2 O3' 80.5(5) . . ?
C22 Hg2 O3' 104.7(5) . . ?
O3 Hg2 O3' 3.6(6) . . ?
C5 Hg2 I1 107.51(18) . . ?
C22 Hg2 I1 81.11(18) . . ?
O3 Hg2 I1 80.3(3) . . ?
O3' Hg2 I1 83.8(4) . . ?
O3 S1 C25 106.6(7) . . ?
O3 S1 C26 106.0(7) . . ?
C25 S1 C26 94.6(6) . . ?
S1 O3 Hg2 119.8(6) . . ?
O3' S1' C26' 104.1(7) . . ?
O3' S1' C25' 104.0(7) . . ?
C26' S1' C25' 92.5(6) . . ?
S1' O3' Hg2 157.0(12) . . ?
S1' C25' H25D 109.5 . . ?
S1' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
S1' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
S1' C26' H26D 109.5 . . ?
S1' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
S1' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O4 S2 C28 109.8(8) . . ?
O4 S2 C27 109.5(7) . . ?
C28 S2 C27 93.2(6) . . ?
C8 O1 C7 117.1(5) . . ?
C17 O2 C18 117.2(5) . . ?
Hg1 I1 Hg2 106.998(15) . . ?
C5 N1 C3 109.9(6) . . ?
C5 N1 C2 125.5(6) . . ?
C3 N1 C2 124.6(6) . . ?
C5 N2 C4 110.3(6) . . ?
C5 N2 C6 125.1(6) . . ?
C4 N2 C6 124.1(6) . . ?
C22 N3 C20 109.1(6) . . ?
C22 N3 C19 125.2(6) . . ?
C20 N3 C19 125.6(6) . . ?
C22 N4 C21 110.2(7) . . ?
C22 N4 C23 125.5(6) . . ?
C21 N4 C23 124.2(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 110.9(6) . . ?
N1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 N1 107.6(7) . . ?
C4 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C3 C4 N2 106.1(6) . . ?
C3 C4 H4 127.0 . . ?
N2 C4 H4 127.0 . . ?
N1 C5 N2 106.0(5) . . ?
N1 C5 Hg2 129.6(5) . . ?
N2 C5 Hg2 124.2(5) . . ?
N2 C6 C7 110.6(6) . . ?
N2 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O1 C7 C6 107.8(5) . . ?
O1 C7 H7A 110.1 . . ?
C6 C7 H7A 110.1 . . ?
O1 C7 H7B 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.5 . . ?
C9 C8 O1 124.2(6) . . ?
C9 C8 C17 120.8(6) . . ?
O1 C8 C17 115.0(6) . . ?
C8 C9 C10 120.6(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C15 118.5(6) . . ?
C11 C10 C9 122.2(7) . . ?
C15 C10 C9 119.3(6) . . ?
C12 C11 C10 120.2(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.8(8) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.4(7) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.7(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C10 120.2(7) . . ?
C14 C15 C16 120.8(7) . . ?
C10 C15 C16 119.0(6) . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O2 C17 C16 125.3(6) . . ?
O2 C17 C8 114.9(6) . . ?
C16 C17 C8 119.8(7) . . ?
O2 C18 C19 106.1(6) . . ?
O2 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
O2 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
N3 C19 C18 112.2(6) . . ?
N3 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
N3 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 N3 106.9(7) . . ?
C21 C20 H20 126.5 . . ?
N3 C20 H20 126.5 . . ?
C20 C21 N4 107.6(7) . . ?
C20 C21 H21 126.2 . . ?
N4 C21 H21 126.2 . . ?
N4 C22 N3 106.1(6) . . ?
N4 C22 Hg2 130.1(6) . . ?
N3 C22 Hg2 123.8(5) . . ?
C24 C23 N4 114.4(7) . . ?
C24 C23 H23A 108.7 . . ?
N4 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
N4 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C25 S1 O3 Hg2 -116.5(10) . . . . ?
C26 S1 O3 Hg2 143.6(10) . . . . ?
C5 Hg2 O3 S1 -66.1(9) . . . . ?
C22 Hg2 O3 S1 121.6(9) . . . . ?
O3' Hg2 O3 S1 -149(12) . . . . ?
I1 Hg2 O3 S1 43.6(8) . . . . ?
C26' S1' O3' Hg2 34(4) . . . . ?
C25' S1' O3' Hg2 -63(3) . . . . ?
C5 Hg2 O3' S1' -83(3) . . . . ?
C22 Hg2 O3' S1' 105(3) . . . . ?
O3 Hg2 O3' S1' 13(8) . . . . ?
I1 Hg2 O3' S1' 26(3) . . . . ?
I2 Hg1 I1 Hg2 48.67(2) . . . . ?
I3 Hg1 I1 Hg2 -68.93(2) . . . . ?
I4 Hg1 I1 Hg2 172.120(16) . . . . ?
C5 Hg2 I1 Hg1 -109.66(19) . . . . ?
C22 Hg2 I1 Hg1 66.3(2) . . . . ?
O3 Hg2 I1 Hg1 173.1(3) . . . . ?
O3' Hg2 I1 Hg1 172.3(4) . . . . ?
C5 N1 C2 C1 -102.2(8) . . . . ?
C3 N1 C2 C1 77.3(9) . . . . ?
C5 N1 C3 C4 0.2(8) . . . . ?
C2 N1 C3 C4 -179.3(6) . . . . ?
N1 C3 C4 N2 0.3(8) . . . . ?
C5 N2 C4 C3 -0.7(8) . . . . ?
C6 N2 C4 C3 -173.2(6) . . . . ?
C3 N1 C5 N2 -0.6(7) . . . . ?
C2 N1 C5 N2 178.9(6) . . . . ?
C3 N1 C5 Hg2 174.3(5) . . . . ?
C2 N1 C5 Hg2 -6.2(10) . . . . ?
C4 N2 C5 N1 0.8(7) . . . . ?
C6 N2 C5 N1 173.2(6) . . . . ?
C4 N2 C5 Hg2 -174.5(5) . . . . ?
C6 N2 C5 Hg2 -2.0(9) . . . . ?
C22 Hg2 C5 N1 -108.5(17) . . . . ?
O3 Hg2 C5 N1 123.3(6) . . . . ?
O3' Hg2 C5 N1 126.9(7) . . . . ?
I1 Hg2 C5 N1 46.6(6) . . . . ?
C22 Hg2 C5 N2 65.6(19) . . . . ?
O3 Hg2 C5 N2 -62.6(6) . . . . ?
O3' Hg2 C5 N2 -58.9(7) . . . . ?
I1 Hg2 C5 N2 -139.3(5) . . . . ?
C5 N2 C6 C7 -88.9(8) . . . . ?
C4 N2 C6 C7 82.4(8) . . . . ?
C8 O1 C7 C6 -170.9(6) . . . . ?
N2 C6 C7 O1 67.4(7) . . . . ?
C7 O1 C8 C9 -6.8(10) . . . . ?
C7 O1 C8 C17 173.5(6) . . . . ?
O1 C8 C9 C10 -179.8(6) . . . . ?
C17 C8 C9 C10 -0.1(11) . . . . ?
C8 C9 C10 C11 178.4(7) . . . . ?
C8 C9 C10 C15 -0.5(11) . . . . ?
C15 C10 C11 C12 -0.4(13) . . . . ?
C9 C10 C11 C12 -179.4(9) . . . . ?
C10 C11 C12 C13 0.7(15) . . . . ?
C11 C12 C13 C14 -2.3(15) . . . . ?
C12 C13 C14 C15 3.5(13) . . . . ?
C13 C14 C15 C10 -3.2(12) . . . . ?
C13 C14 C15 C16 176.6(8) . . . . ?
C11 C10 C15 C14 1.7(11) . . . . ?
C9 C10 C15 C14 -179.3(7) . . . . ?
C11 C10 C15 C16 -178.2(7) . . . . ?
C9 C10 C15 C16 0.8(11) . . . . ?
C14 C15 C16 C17 179.7(7) . . . . ?
C10 C15 C16 C17 -0.4(11) . . . . ?
C18 O2 C17 C16 -0.1(11) . . . . ?
C18 O2 C17 C8 179.6(6) . . . . ?
C15 C16 C17 O2 179.4(7) . . . . ?
C15 C16 C17 C8 -0.3(11) . . . . ?
C9 C8 C17 O2 -179.2(6) . . . . ?
O1 C8 C17 O2 0.6(9) . . . . ?
C9 C8 C17 C16 0.5(11) . . . . ?
O1 C8 C17 C16 -179.7(6) . . . . ?
C17 O2 C18 C19 176.2(6) . . . . ?
C22 N3 C19 C18 -91.7(8) . . . . ?
C20 N3 C19 C18 87.3(8) . . . . ?
O2 C18 C19 N3 62.8(8) . . . . ?
C22 N3 C20 C21 -0.9(8) . . . . ?
C19 N3 C20 C21 179.9(6) . . . . ?
N3 C20 C21 N4 1.0(8) . . . . ?
C22 N4 C21 C20 -0.8(8) . . . . ?
C23 N4 C21 C20 -177.5(7) . . . . ?
C21 N4 C22 N3 0.3(8) . . . . ?
C23 N4 C22 N3 176.9(7) . . . . ?
C21 N4 C22 Hg2 179.0(5) . . . . ?
C23 N4 C22 Hg2 -4.4(11) . . . . ?
C20 N3 C22 N4 0.4(7) . . . . ?
C19 N3 C22 N4 179.6(6) . . . . ?
C20 N3 C22 Hg2 -178.4(5) . . . . ?
C19 N3 C22 Hg2 0.7(9) . . . . ?
C5 Hg2 C22 N4 -122.0(16) . . . . ?
O3 Hg2 C22 N4 4.6(7) . . . . ?
O3' Hg2 C22 N4 0.9(8) . . . . ?
I1 Hg2 C22 N4 82.0(6) . . . . ?
C5 Hg2 C22 N3 57(2) . . . . ?
O3 Hg2 C22 N3 -176.8(6) . . . . ?
O3' Hg2 C22 N3 179.4(7) . . . . ?
I1 Hg2 C22 N3 -99.4(5) . . . . ?
C22 N4 C23 C24 121.1(9) . . . . ?
C21 N4 C23 C24 -62.7(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.419
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.171
####################################################################### 
# 
# 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_n130520a
_database_code_depnum_ccdc_archive 'CCDC 1033250'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 Ag F6 N6 O2 P'
_chemical_formula_weight         883.57

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.391(3)
_cell_length_b                   17.539(3)
_cell_length_c                   15.492(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.003(3)
_cell_angle_gamma                90.00
_cell_volume                     3657.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5444
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1792
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_T_max  0.9001
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18489
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6436
_reflns_number_gt                5217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+4.2919P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6436
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.26253(2) 0.453159(16) 0.53348(2) 0.02901(12) Uani 1 1 d . . .
P1 P 0.23708(8) 0.74351(6) 0.71419(8) 0.0366(3) Uani 1 1 d . . .
F1 F 0.1591(2) 0.72074(19) 0.7483(2) 0.0643(8) Uani 1 1 d . . .
F2 F 0.2444(2) 0.82870(15) 0.7552(2) 0.0580(7) Uani 1 1 d . . .
F3 F 0.31542(19) 0.76772(14) 0.6788(2) 0.0510(7) Uani 1 1 d . . .
F4 F 0.2298(2) 0.66076(13) 0.66971(18) 0.0487(6) Uani 1 1 d . . .
F5 F 0.3263(2) 0.71608(17) 0.81693(19) 0.0613(8) Uani 1 1 d . . .
F6 F 0.14850(19) 0.77010(15) 0.60937(19) 0.0541(7) Uani 1 1 d . . .
O1 O 0.35261(17) 0.28760(14) 0.57812(18) 0.0275(6) Uani 1 1 d . . .
O2 O 0.16239(18) 0.29292(14) 0.50295(18) 0.0294(6) Uani 1 1 d . . .
N1 N 0.0991(3) 0.4300(2) 0.2095(3) 0.0462(9) Uani 1 1 d . . .
N2 N 0.3594(2) 0.44955(16) 0.3970(2) 0.0281(7) Uani 1 1 d . . .
N3 N 0.4578(2) 0.40521(16) 0.5419(2) 0.0254(7) Uani 1 1 d . . .
N4 N 0.0674(2) 0.42000(17) 0.5333(2) 0.0274(7) Uani 1 1 d . . .
N5 N 0.1726(2) 0.46643(17) 0.6751(2) 0.0308(7) Uani 1 1 d . . .
N6 N 0.4159(3) 0.45009(18) 0.8966(2) 0.0395(9) Uani 1 1 d . . .
C1 C 0.1903(3) 0.4077(2) 0.2745(3) 0.0291(8) Uani 1 1 d . . .
C2 C 0.0279(4) 0.3759(3) 0.1765(4) 0.0558(13) Uani 1 1 d . . .
H2 H -0.0382 0.3912 0.1321 0.067 Uiso 1 1 calc R . .
C3 C 0.0437(4) 0.3018(3) 0.2020(3) 0.0510(12) Uani 1 1 d . . .
H3 H -0.0091 0.2660 0.1742 0.061 Uiso 1 1 calc R . .
C4 C 0.1380(4) 0.2796(2) 0.2692(3) 0.0476(11) Uani 1 1 d . . .
H4 H 0.1516 0.2280 0.2902 0.057 Uiso 1 1 calc R . .
C5 C 0.2135(3) 0.3338(2) 0.3062(3) 0.0398(10) Uani 1 1 d . . .
H5 H 0.2797 0.3199 0.3525 0.048 Uiso 1 1 calc R . .
C6 C 0.2656(3) 0.4723(2) 0.3120(3) 0.0331(9) Uani 1 1 d . . .
H6A H 0.2783 0.4893 0.2583 0.040 Uiso 1 1 calc R . .
H6B H 0.2375 0.5159 0.3308 0.040 Uiso 1 1 calc R . .
C7 C 0.4428(3) 0.4225(2) 0.3937(3) 0.0284(8) Uani 1 1 d . . .
C8 C 0.5064(3) 0.3943(2) 0.4862(3) 0.0269(8) Uani 1 1 d . . .
C9 C 0.5985(3) 0.3629(2) 0.5101(3) 0.0316(9) Uani 1 1 d . . .
H9 H 0.6420 0.3436 0.5741 0.038 Uiso 1 1 calc R . .
C10 C 0.6227(3) 0.3613(2) 0.4354(3) 0.0379(10) Uani 1 1 d . . .
H10 H 0.6849 0.3405 0.4484 0.046 Uiso 1 1 calc R . .
C11 C 0.5596(3) 0.3891(2) 0.3422(3) 0.0396(10) Uani 1 1 d . . .
H11 H 0.5793 0.3862 0.2929 0.048 Uiso 1 1 calc R . .
C12 C 0.4682(3) 0.4210(2) 0.3181(3) 0.0367(10) Uani 1 1 d . . .
H12 H 0.4253 0.4408 0.2542 0.044 Uiso 1 1 calc R . .
C13 C 0.3684(3) 0.43753(19) 0.4877(3) 0.0263(8) Uani 1 1 d . . .
C14 C 0.4912(3) 0.3708(2) 0.6395(3) 0.0282(8) Uani 1 1 d . . .
H14A H 0.4622 0.3991 0.6748 0.034 Uiso 1 1 calc R . .
H14B H 0.5644 0.3742 0.6790 0.034 Uiso 1 1 calc R . .
C15 C 0.4594(3) 0.2880(2) 0.6286(3) 0.0288(8) Uani 1 1 d . . .
H15A H 0.4846 0.2597 0.5899 0.035 Uiso 1 1 calc R . .
H15B H 0.4859 0.2637 0.6942 0.035 Uiso 1 1 calc R . .
C16 C 0.3069(3) 0.2181(2) 0.5610(2) 0.0239(8) Uani 1 1 d . . .
C17 C 0.3536(3) 0.1493(2) 0.5761(3) 0.0292(8) Uani 1 1 d . . .
H17 H 0.4228 0.1475 0.5972 0.035 Uiso 1 1 calc R . .
C18 C 0.2997(3) 0.0806(2) 0.5605(3) 0.0310(9) Uani 1 1 d . . .
C19 C 0.3472(4) 0.0082(2) 0.5787(3) 0.0440(11) Uani 1 1 d . . .
H19 H 0.4154 0.0052 0.5964 0.053 Uiso 1 1 calc R . .
C20 C 0.2954(4) -0.0572(2) 0.5711(4) 0.0505(12) Uani 1 1 d . . .
H20 H 0.3280 -0.1051 0.5836 0.061 Uiso 1 1 calc R . .
C21 C 0.1956(4) -0.0539(2) 0.5451(3) 0.0484(12) Uani 1 1 d . . .
H21 H 0.1611 -0.0995 0.5425 0.058 Uiso 1 1 calc R . .
C22 C 0.1466(3) 0.0142(2) 0.5234(3) 0.0399(10) Uani 1 1 d . . .
H22 H 0.0775 0.0153 0.5027 0.048 Uiso 1 1 calc R . .
C23 C 0.1979(3) 0.0835(2) 0.5313(3) 0.0308(9) Uani 1 1 d . . .
C24 C 0.1495(3) 0.1554(2) 0.5098(3) 0.0309(9) Uani 1 1 d . . .
H24 H 0.0799 0.1578 0.4860 0.037 Uiso 1 1 calc R . .
C25 C 0.2022(3) 0.2211(2) 0.5232(2) 0.0255(8) Uani 1 1 d . . .
C26 C 0.0563(3) 0.2978(2) 0.4534(3) 0.0325(9) Uani 1 1 d . . .
H26A H 0.0299 0.2743 0.4940 0.039 Uiso 1 1 calc R . .
H26B H 0.0277 0.2708 0.3893 0.039 Uiso 1 1 calc R . .
C27 C 0.0299(3) 0.3815(2) 0.4375(3) 0.0307(9) Uani 1 1 d . . .
H27A H 0.0596 0.4050 0.3997 0.037 Uiso 1 1 calc R . .
H27B H -0.0431 0.3874 0.3988 0.037 Uiso 1 1 calc R . .
C28 C 0.1581(3) 0.4516(2) 0.5833(3) 0.0287(8) Uani 1 1 d . . .
C29 C 0.0229(3) 0.4124(2) 0.5936(3) 0.0299(9) Uani 1 1 d . . .
C30 C 0.0915(3) 0.4420(2) 0.6848(3) 0.0323(9) Uani 1 1 d . . .
C31 C 0.0718(4) 0.4424(2) 0.7642(3) 0.0418(11) Uani 1 1 d . . .
H31 H 0.1178 0.4626 0.8269 0.050 Uiso 1 1 calc R . .
C32 C -0.0178(4) 0.4120(3) 0.7462(3) 0.0476(12) Uani 1 1 d . . .
H32 H -0.0333 0.4103 0.7985 0.057 Uiso 1 1 calc R . .
C33 C -0.0863(3) 0.3837(2) 0.6545(3) 0.0419(11) Uani 1 1 d . . .
H33 H -0.1476 0.3640 0.6458 0.050 Uiso 1 1 calc R . .
C34 C -0.0683(3) 0.3832(2) 0.5754(3) 0.0348(9) Uani 1 1 d . . .
H34 H -0.1153 0.3641 0.5125 0.042 Uiso 1 1 calc R . .
C35 C 0.2664(3) 0.4924(2) 0.7562(3) 0.0364(9) Uani 1 1 d . . .
H35A H 0.2530 0.5211 0.8035 0.044 Uiso 1 1 calc R . .
H35B H 0.2980 0.5279 0.7300 0.044 Uiso 1 1 calc R . .
C36 C 0.3382(3) 0.4282(2) 0.8106(3) 0.0294(8) Uani 1 1 d . . .
C37 C 0.4849(3) 0.3975(2) 0.9472(3) 0.0446(11) Uani 1 1 d . . .
H37 H 0.5396 0.4120 1.0086 0.054 Uiso 1 1 calc R . .
C38 C 0.4820(3) 0.3237(2) 0.9161(3) 0.0431(11) Uani 1 1 d . . .
H38 H 0.5336 0.2888 0.9542 0.052 Uiso 1 1 calc R . .
C39 C 0.4029(3) 0.3023(2) 0.8290(3) 0.0381(10) Uani 1 1 d . . .
H39 H 0.3987 0.2516 0.8055 0.046 Uiso 1 1 calc R . .
C40 C 0.3283(3) 0.3546(2) 0.7744(3) 0.0356(9) Uani 1 1 d . . .
H40 H 0.2722 0.3403 0.7139 0.043 Uiso 1 1 calc R . .


_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
Ag1 C13 2.086(4) . ?
Ag1 C28 2.094(4) . ?
P1 F1 1.580(3) . ?
P1 F4 1.587(3) . ?
P1 F5 1.591(3) . ?
P1 F6 1.602(3) . ?
P1 F3 1.604(3) . ?
P1 F2 1.606(3) . ?
O1 C16 1.368(4) . ?
O1 C15 1.438(4) . ?
O2 C25 1.368(4) . ?
O2 C26 1.431(4) . ?
N1 C1 1.330(5) . ?
N1 C2 1.348(6) . ?
N2 C13 1.361(5) . ?
N2 C7 1.393(5) . ?
N2 C6 1.461(5) . ?
N3 C13 1.341(5) . ?
N3 C8 1.402(5) . ?
N3 C14 1.470(5) . ?
N4 C28 1.344(5) . ?
N4 C29 1.407(5) . ?
N4 C27 1.470(5) . ?
N5 C28 1.353(5) . ?
N5 C30 1.394(5) . ?
N5 C35 1.453(5) . ?
N6 C37 1.336(5) . ?
N6 C36 1.345(5) . ?
C1 C5 1.370(5) . ?
C1 C6 1.520(5) . ?
C2 C3 1.346(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.377(5) . ?
C7 C12 1.402(5) . ?
C8 C9 1.394(5) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.515(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.367(5) . ?
C16 C25 1.424(5) . ?
C17 C18 1.416(5) . ?
C17 H17 0.9500 . ?
C18 C23 1.405(6) . ?
C18 C19 1.424(6) . ?
C19 C20 1.368(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.422(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.419(6) . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.511(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C34 1.389(6) . ?
C29 C30 1.391(6) . ?
C30 C31 1.402(6) . ?
C31 C32 1.376(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.515(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C40 1.387(5) . ?
C37 C38 1.373(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.360(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(6) . ?
C39 H39 0.9500 . ?
C40 H40 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
C13 Ag1 C28 171.59(14) . . ?
F1 P1 F4 90.51(16) . . ?
F1 P1 F5 90.94(16) . . ?
F4 P1 F5 90.16(15) . . ?
F1 P1 F6 90.09(16) . . ?
F4 P1 F6 88.84(14) . . ?
F5 P1 F6 178.57(17) . . ?
F1 P1 F3 179.19(17) . . ?
F4 P1 F3 90.02(14) . . ?
F5 P1 F3 89.67(15) . . ?
F6 P1 F3 89.31(15) . . ?
F1 P1 F2 91.25(17) . . ?
F4 P1 F2 177.62(15) . . ?
F5 P1 F2 91.41(16) . . ?
F6 P1 F2 89.56(15) . . ?
F3 P1 F2 88.20(15) . . ?
C16 O1 C15 117.1(3) . . ?
C25 O2 C26 116.4(3) . . ?
C1 N1 C2 116.4(4) . . ?
C13 N2 C7 110.6(3) . . ?
C13 N2 C6 122.3(3) . . ?
C7 N2 C6 125.8(3) . . ?
C13 N3 C8 111.3(3) . . ?
C13 N3 C14 123.9(3) . . ?
C8 N3 C14 123.6(3) . . ?
C28 N4 C29 111.1(3) . . ?
C28 N4 C27 124.1(3) . . ?
C29 N4 C27 123.2(3) . . ?
C28 N5 C30 110.8(3) . . ?
C28 N5 C35 123.9(3) . . ?
C30 N5 C35 124.6(3) . . ?
C37 N6 C36 117.1(4) . . ?
N1 C1 C5 123.1(4) . . ?
N1 C1 C6 113.5(3) . . ?
C5 C1 C6 123.3(4) . . ?
C3 C2 N1 124.8(5) . . ?
C3 C2 H2 117.6 . . ?
N1 C2 H2 117.6 . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C1 C5 C4 118.6(4) . . ?
C1 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
N2 C6 C1 112.2(3) . . ?
N2 C6 H6A 109.2 . . ?
C1 C6 H6A 109.2 . . ?
N2 C6 H6B 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 N2 106.6(3) . . ?
C8 C7 C12 121.2(4) . . ?
N2 C7 C12 132.2(4) . . ?
C7 C8 C9 122.4(3) . . ?
C7 C8 N3 105.7(3) . . ?
C9 C8 N3 131.9(3) . . ?
C10 C9 C8 116.1(4) . . ?
C10 C9 H9 122.0 . . ?
C8 C9 H9 122.0 . . ?
C9 C10 C11 122.1(4) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 122.1(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 116.1(4) . . ?
C11 C12 H12 122.0 . . ?
C7 C12 H12 122.0 . . ?
N3 C13 N2 105.7(3) . . ?
N3 C13 Ag1 125.2(3) . . ?
N2 C13 Ag1 128.7(3) . . ?
N3 C14 C15 110.2(3) . . ?
N3 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O1 C15 C14 106.7(3) . . ?
O1 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
O1 C15 H15B 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
O1 C16 C17 125.1(3) . . ?
O1 C16 C25 114.8(3) . . ?
C17 C16 C25 120.1(3) . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C23 C18 C17 119.6(3) . . ?
C23 C18 C19 118.8(4) . . ?
C17 C18 C19 121.5(4) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C24 119.0(3) . . ?
C18 C23 C22 118.8(4) . . ?
C24 C23 C22 122.2(4) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 O2 125.1(3) . . ?
C24 C25 C16 120.0(3) . . ?
O2 C25 C16 114.9(3) . . ?
O2 C26 C27 107.0(3) . . ?
O2 C26 H26A 110.3 . . ?
C27 C26 H26A 110.3 . . ?
O2 C26 H26B 110.3 . . ?
C27 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
N4 C27 C26 109.8(3) . . ?
N4 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
N4 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
N4 C28 N5 106.3(3) . . ?
N4 C28 Ag1 124.1(3) . . ?
N5 C28 Ag1 128.3(3) . . ?
C34 C29 C30 122.6(4) . . ?
C34 C29 N4 132.0(4) . . ?
C30 C29 N4 105.4(3) . . ?
C29 C30 N5 106.4(3) . . ?
C29 C30 C31 120.9(4) . . ?
N5 C30 C31 132.7(4) . . ?
C32 C31 C30 116.3(4) . . ?
C32 C31 H31 121.9 . . ?
C30 C31 H31 121.9 . . ?
C31 C32 C33 122.4(4) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C29 115.9(4) . . ?
C33 C34 H34 122.1 . . ?
C29 C34 H34 122.1 . . ?
N5 C35 C36 113.5(3) . . ?
N5 C35 H35A 108.9 . . ?
C36 C35 H35A 108.9 . . ?
N5 C35 H35B 108.9 . . ?
C36 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N6 C36 C40 122.5(4) . . ?
N6 C36 C35 113.5(3) . . ?
C40 C36 C35 124.0(4) . . ?
N6 C37 C38 124.3(4) . . ?
N6 C37 H37 117.9 . . ?
C38 C37 H37 117.9 . . ?
C39 C38 C37 118.1(4) . . ?
C39 C38 H38 121.0 . . ?
C37 C38 H38 121.0 . . ?
C38 C39 C40 119.9(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C36 C40 C39 118.2(4) . . ?
C36 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 C5 1.3(6) . . . . ?
C2 N1 C1 C6 -177.2(4) . . . . ?
C1 N1 C2 C3 -2.4(7) . . . . ?
N1 C2 C3 C4 2.6(8) . . . . ?
C2 C3 C4 C5 -1.6(7) . . . . ?
N1 C1 C5 C4 -0.4(6) . . . . ?
C6 C1 C5 C4 178.0(4) . . . . ?
C3 C4 C5 C1 0.5(6) . . . . ?
C13 N2 C6 C1 -71.7(4) . . . . ?
C7 N2 C6 C1 94.2(4) . . . . ?
N1 C1 C6 N2 168.4(3) . . . . ?
C5 C1 C6 N2 -10.1(5) . . . . ?
C13 N2 C7 C8 -1.3(4) . . . . ?
C6 N2 C7 C8 -168.7(3) . . . . ?
C13 N2 C7 C12 179.4(4) . . . . ?
C6 N2 C7 C12 12.1(6) . . . . ?
N2 C7 C8 C9 -179.5(3) . . . . ?
C12 C7 C8 C9 -0.2(5) . . . . ?
N2 C7 C8 N3 0.4(4) . . . . ?
C12 C7 C8 N3 179.7(3) . . . . ?
C13 N3 C8 C7 0.6(4) . . . . ?
C14 N3 C8 C7 168.5(3) . . . . ?
C13 N3 C8 C9 -179.4(4) . . . . ?
C14 N3 C8 C9 -11.6(6) . . . . ?
C7 C8 C9 C10 -0.1(5) . . . . ?
N3 C8 C9 C10 180.0(4) . . . . ?
C8 C9 C10 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C11 C12 C7 -1.0(6) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
N2 C7 C12 C11 179.8(4) . . . . ?
C8 N3 C13 N2 -1.4(4) . . . . ?
C14 N3 C13 N2 -169.2(3) . . . . ?
C8 N3 C13 Ag1 172.5(2) . . . . ?
C14 N3 C13 Ag1 4.7(5) . . . . ?
C7 N2 C13 N3 1.7(4) . . . . ?
C6 N2 C13 N3 169.6(3) . . . . ?
C7 N2 C13 Ag1 -171.9(2) . . . . ?
C6 N2 C13 Ag1 -4.1(5) . . . . ?
C28 Ag1 C13 N3 -55.2(10) . . . . ?
C28 Ag1 C13 N2 117.3(9) . . . . ?
C13 N3 C14 C15 87.4(4) . . . . ?
C8 N3 C14 C15 -78.9(4) . . . . ?
C16 O1 C15 C14 -179.2(3) . . . . ?
N3 C14 C15 O1 -64.1(4) . . . . ?
C15 O1 C16 C17 -9.1(5) . . . . ?
C15 O1 C16 C25 171.8(3) . . . . ?
O1 C16 C17 C18 176.9(3) . . . . ?
C25 C16 C17 C18 -4.1(5) . . . . ?
C16 C17 C18 C23 -1.3(5) . . . . ?
C16 C17 C18 C19 -177.9(4) . . . . ?
C23 C18 C19 C20 -2.1(6) . . . . ?
C17 C18 C19 C20 174.5(4) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C19 C20 C21 C22 2.4(7) . . . . ?
C20 C21 C22 C23 -3.0(6) . . . . ?
C17 C18 C23 C24 5.4(5) . . . . ?
C19 C18 C23 C24 -177.9(3) . . . . ?
C17 C18 C23 C22 -175.2(3) . . . . ?
C19 C18 C23 C22 1.5(5) . . . . ?
C21 C22 C23 C18 1.0(6) . . . . ?
C21 C22 C23 C24 -179.6(4) . . . . ?
C18 C23 C24 C25 -4.0(5) . . . . ?
C22 C23 C24 C25 176.5(3) . . . . ?
C23 C24 C25 O2 178.6(3) . . . . ?
C23 C24 C25 C16 -1.4(5) . . . . ?
C26 O2 C25 C24 -7.7(5) . . . . ?
C26 O2 C25 C16 172.4(3) . . . . ?
O1 C16 C25 C24 -175.4(3) . . . . ?
C17 C16 C25 C24 5.5(5) . . . . ?
O1 C16 C25 O2 4.6(4) . . . . ?
C17 C16 C25 O2 -174.5(3) . . . . ?
C25 O2 C26 C27 -179.0(3) . . . . ?
C28 N4 C27 C26 89.6(4) . . . . ?
C29 N4 C27 C26 -74.7(4) . . . . ?
O2 C26 C27 N4 -63.6(4) . . . . ?
C29 N4 C28 N5 -1.4(4) . . . . ?
C27 N4 C28 N5 -167.4(3) . . . . ?
C29 N4 C28 Ag1 166.8(2) . . . . ?
C27 N4 C28 Ag1 0.8(5) . . . . ?
C30 N5 C28 N4 1.8(4) . . . . ?
C35 N5 C28 N4 172.3(3) . . . . ?
C30 N5 C28 Ag1 -165.8(3) . . . . ?
C35 N5 C28 Ag1 4.8(5) . . . . ?
C13 Ag1 C28 N4 -70.1(10) . . . . ?
C13 Ag1 C28 N5 95.5(10) . . . . ?
C28 N4 C29 C34 -179.6(4) . . . . ?
C27 N4 C29 C34 -13.5(6) . . . . ?
C28 N4 C29 C30 0.5(4) . . . . ?
C27 N4 C29 C30 166.6(3) . . . . ?
C34 C29 C30 N5 -179.3(3) . . . . ?
N4 C29 C30 N5 0.6(4) . . . . ?
C34 C29 C30 C31 1.1(6) . . . . ?
N4 C29 C30 C31 -179.0(3) . . . . ?
C28 N5 C30 C29 -1.5(4) . . . . ?
C35 N5 C30 C29 -171.9(3) . . . . ?
C28 N5 C30 C31 178.0(4) . . . . ?
C35 N5 C30 C31 7.6(6) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
N5 C30 C31 C32 -179.2(4) . . . . ?
C30 C31 C32 C33 -1.3(6) . . . . ?
C31 C32 C33 C34 1.0(7) . . . . ?
C32 C33 C34 C29 0.4(6) . . . . ?
C30 C29 C34 C33 -1.4(6) . . . . ?
N4 C29 C34 C33 178.7(4) . . . . ?
C28 N5 C35 C36 -84.2(4) . . . . ?
C30 N5 C35 C36 85.0(4) . . . . ?
C37 N6 C36 C40 0.0(6) . . . . ?
C37 N6 C36 C35 -177.3(4) . . . . ?
N5 C35 C36 N6 -167.5(3) . . . . ?
N5 C35 C36 C40 15.3(6) . . . . ?
C36 N6 C37 C38 1.1(7) . . . . ?
N6 C37 C38 C39 -1.2(7) . . . . ?
C37 C38 C39 C40 0.1(6) . . . . ?
N6 C36 C40 C39 -1.0(6) . . . . ?
C35 C36 C40 C39 176.0(4) . . . . ?
C38 C39 C40 C36 0.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_n130428b
_database_code_depnum_ccdc_archive 'CCDC 1033251'
_audit_update_record             
;
2014-11-10 deposited with the CCDC.
2015-03-11 downloaded from the CCDC.
;
_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             13-05-06
_chemical_formula_sum            'C36 H40 Ag F6 N4 O2 P'
_chemical_formula_weight         813.560
_refine_ls_R_factor_all          0.039
_cell_length_a                   16.501(6)
_cell_length_b                   16.221(6)
_cell_length_c                   15.435(6)
_cell_angle_alpha                90.000
_cell_angle_beta                 119.068(5)
_cell_angle_gamma                90.000
_cell_volume                     3611.0(20)
_cell_formula_units_Z            4
_symmetry_int_tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  -C_2yc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, 0.500-z'
3 '-x, -y, -z'
4 'x, -y, 0.500+z'
5 '0.500+x, 0.500+y, z'
6 '0.500-x, 0.500+y, 0.500-z'
7 '0.500-x, 0.500-y, -z'
8 '0.500+x, 0.500-y, 0.500+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ag ? 1.200
P ? 1.200
F ? 1.200
O ? 1.200
N ? 1.200
C ? 1.200
H ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Ag1 Ag 0.5000 0.0521(0) 0.2500 1.000 4 e ? d Uani 0.04957(15)
P1 P 0.2500 0.2500 0.5000 1.000 4 d ? d Uani 0.0619(4)
F1 F 0.2312(2) 0.1979(2) 0.4057(2) 1.000 8 f ? d Uani 0.1033(9)
F2 F 0.3409(2) 0.1997(2) 0.5621(2) 1.000 8 f ? d Uani 0.1145(11)
F3 F 0.1943(2) 0.1851(2) 0.5271(2) 1.000 8 f ? d Uani 0.1098(10)
O1 O 0.5366(2) 0.2310(1) 0.1937(2) 1.000 8 f ? d Uani 0.0569(6)
N1 N 0.3647(2) 0.0409(2) 0.0211(2) 1.000 8 f ? d Uani 0.0464(6)
N2 N 0.4938(2) 0.0994(2) 0.0551(2) 1.000 8 f ? d Uani 0.0446(6)
C1 C 0.1750(4) 0.1956(4) 0.0773(5) 1.000 8 f ? d Uani 0.1165(16)
H1A H 0.1571 0.2234 0.0157 1.000 8 f ? calc Uiso 0.17500
H1B H 0.2005 0.2347 0.1306 1.000 8 f ? calc Uiso 0.17500
H1C H 0.1216 0.1697 0.0750 1.000 8 f ? calc Uiso 0.17500
C2 C 0.2471(3) 0.1307(4) 0.0939(4) 1.000 8 f ? d Uani 0.0966(11)
H2A H 0.3009 0.1577 0.0971 1.000 8 f ? calc Uiso 0.11600
H2B H 0.2665 0.1047 0.1576 1.000 8 f ? calc Uiso 0.11600
C3 C 0.2158(3) 0.0669(3) 0.0180(4) 1.000 8 f ? d Uani 0.0842(11)
H3A H 0.1933 0.0932 -0.0460 1.000 8 f ? calc Uiso 0.10100
H3B H 0.1640 0.0381 0.0173 1.000 8 f ? calc Uiso 0.10100
C4 C 0.2891(2) 0.0039(2) 0.0312(3) 1.000 8 f ? d Uani 0.0602(9)
H4A H 0.3140 -0.0212 0.0962 1.000 8 f ? calc Uiso 0.07200
H4B H 0.2606 -0.0393 -0.0180 1.000 8 f ? calc Uiso 0.07200
C5 C 0.3561(2) 0.0669(2) -0.0689(2) 1.000 8 f ? d Uani 0.0478(7)
C6 C 0.4385(2) 0.1043(2) -0.0472(2) 1.000 8 f ? d Uani 0.0465(7)
C7 C 0.4540(3) 0.1388(2) -0.1202(3) 1.000 8 f ? d Uani 0.0600(9)
H7 H 0.5098 0.1640 -0.1055 1.000 8 f ? calc Uiso 0.07200
C8 C 0.3819(3) 0.1333(3) -0.2155(3) 1.000 8 f ? d Uani 0.0718(11)
H8 H 0.3890 0.1560 -0.2668 1.000 8 f ? calc Uiso 0.08600
C9 C 0.2993(3) 0.0952(3) -0.2374(3) 1.000 8 f ? d Uani 0.0727(11)
H9 H 0.2525 0.0928 -0.3031 1.000 8 f ? calc Uiso 0.08700
C10 C 0.2839(3) 0.0609(2) -0.1658(3) 1.000 8 f ? d Uani 0.0612(9)
H10 H 0.2282 0.0350 -0.1811 1.000 8 f ? calc Uiso 0.07300
C11 C 0.4483(2) 0.0610(2) 0.0965(2) 1.000 8 f ? d Uani 0.0448(7)
C12 C 0.5850(2) 0.1370(2) 0.1114(2) 1.000 8 f ? d Uani 0.0525(8)
H12A H 0.6185 0.1315 0.0746 1.000 8 f ? calc Uiso 0.06300
H12B H 0.6197 0.1080 0.1738 1.000 8 f ? calc Uiso 0.06300
C13 C 0.5789(2) 0.2266(2) 0.1318(3) 1.000 8 f ? d Uani 0.0560(8)
H13A H 0.6403 0.2510 0.1652 1.000 8 f ? calc Uiso 0.06700
H13B H 0.5418 0.2562 0.0703 1.000 8 f ? calc Uiso 0.06700
C14 C 0.5203(2) 0.3077(2) 0.2182(2) 1.000 8 f ? d Uani 0.0506(7)
C15 C 0.5389(2) 0.3802(2) 0.1879(3) 1.000 8 f ? d Uani 0.0640(8)
H15 H 0.5650 0.3798 0.1464 1.000 8 f ? calc Uiso 0.07700
C16 C 0.5192(3) 0.4566(2) 0.2181(4) 1.000 8 f ? d Uani 0.0728(9)
C17 C 0.5381(4) 0.5323(3) 0.1864(4) 1.000 8 f ? d Uani 0.0917(10)
H17 H 0.5633 0.5328 0.1441 1.000 8 f ? calc Uiso 0.11000
C18 C 0.5191(4) 0.6051(3) 0.2181(4) 1.000 8 f ? d Uani 0.1049(13)
H18 H 0.5316 0.6549 0.1972 1.000 8 f ? calc Uiso 0.12600



loop_
_geom_bond_atom_site_symbol_1
_geom_bond_atom_site_symbol_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 C11 . 2_655 2.097(3) no
Ag1 C11 . . 2.097(3) no
P1 F2 . 7_556 1.561(2) no
P1 F2 . . 1.561(2) no
P1 F1 . . 1.578(3) no
P1 F1 . 7_556 1.578(3) no
P1 F3 . . 1.582(3) no
P1 F3 . 7_556 1.582(3) no
O1 C14 . . 1.365(4) no
O1 C13 . . 1.432(4) no
N1 C11 . . 1.343(4) no
N1 C5 . . 1.391(4) no
N1 C4 . . 1.459(4) no
N2 C11 . . 1.352(4) no
N2 C6 . . 1.391(4) no
N2 C12 . . 1.456(4) no
C1 C2 . . 1.514(7) no
C1 H1A . . 0.9600 no
C1 H1B . . 0.9600 no
C1 H1C . . 0.9600 no
C2 C3 . . 1.457(7) no
C2 H2A . . 0.9700 no
C2 H2B . . 0.9700 no
C3 C4 . . 1.520(6) no
C3 H3A . . 0.9700 no
C3 H3B . . 0.9700 no
C4 H4A . . 0.9700 no
C4 H4B . . 0.9700 no
C5 C6 . . 1.374(5) no
C5 C10 . . 1.391(5) no
C6 C7 . . 1.388(5) no
C7 C8 . . 1.373(5) no
C7 H7 . . 0.9300 no
C8 C9 . . 1.382(6) no
C8 H8 . . 0.9300 no
C9 C10 . . 1.366(6) no
C9 H9 . . 0.9300 no
C10 H10 . . 0.9300 no
C12 C13 . . 1.501(5) no
C12 H12A . . 0.9700 no
C12 H12B . . 0.9700 no
C13 H13A . . 0.9700 no
C13 H13B . . 0.9700 no
C14 C15 . . 1.356(5) no
C14 C14 . 2_655 1.430(7) no
C15 C16 . . 1.417(5) no
C15 H15 . . 0.9300 no
C16 C16 . 2_655 1.404(9) no
C16 C17 . . 1.412(6) no
C17 C18 . . 1.372(7) no
C17 H17 . . 0.9300 no
C18 C18 . 2_655 1.402(11) no
C18 H18 . . 0.9300 no

loop_
_geom_angle_atom_site_symbol_1
_geom_angle_atom_site_symbol_2
_geom_angle_atom_site_symbol_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C11 Ag1 C11 2_655 . . 172.15(16) no
F2 P1 F2 7_556 . . 180.0(2) no
F2 P1 F1 7_556 . . 90.82(17) no
F2 P1 F1 . . . 89.18(17) no
F2 P1 F1 7_556 . 7_556 89.18(17) no
F2 P1 F1 . . 7_556 90.82(17) no
F1 P1 F1 . . 7_556 180.0() no
F2 P1 F3 7_556 . . 90.15(18) no
F2 P1 F3 . . . 89.85(18) no
F1 P1 F3 . . . 90.51(17) no
F1 P1 F3 7_556 . . 89.49(17) no
F2 P1 F3 7_556 . 7_556 89.85(18) no
F2 P1 F3 . . 7_556 90.15(18) no
F1 P1 F3 . . 7_556 89.49(17) no
F1 P1 F3 7_556 . 7_556 90.51(17) no
F3 P1 F3 . . 7_556 180.0(2) no
C14 O1 C13 . . . 117.2(3) no
C11 N1 C5 . . . 110.8(3) no
C11 N1 C4 . . . 125.4(3) no
C5 N1 C4 . . . 123.6(3) no
C11 N2 C6 . . . 110.8(3) no
C11 N2 C12 . . . 124.2(3) no
C6 N2 C12 . . . 124.8(3) no
C2 C1 H1A . . . 109.50 no
C2 C1 H1B . . . 109.50 no
H1A C1 H1B . . . 109.50 no
C2 C1 H1C . . . 109.50 no
H1A C1 H1C . . . 109.50 no
H1B C1 H1C . . . 109.50 no
C3 C2 C1 . . . 114.5(5) no
C3 C2 H2A . . . 108.60 no
C1 C2 H2A . . . 108.60 no
C3 C2 H2B . . . 108.60 no
C1 C2 H2B . . . 108.60 no
H2A C2 H2B . . . 107.60 no
C2 C3 C4 . . . 115.0(4) no
C2 C3 H3A . . . 108.50 no
C4 C3 H3A . . . 108.50 no
C2 C3 H3B . . . 108.50 no
C4 C3 H3B . . . 108.50 no
H3A C3 H3B . . . 107.50 no
N1 C4 C3 . . . 112.0(3) no
N1 C4 H4A . . . 109.20 no
C3 C4 H4A . . . 109.20 no
N1 C4 H4B . . . 109.20 no
C3 C4 H4B . . . 109.20 no
H4A C4 H4B . . . 107.90 no
C6 C5 N1 . . . 106.4(3) no
C6 C5 C10 . . . 121.4(3) no
N1 C5 C10 . . . 132.1(3) no
C5 C6 C7 . . . 122.1(3) no
C5 C6 N2 . . . 106.1(3) no
C7 C6 N2 . . . 131.8(3) no
C8 C7 C6 . . . 116.0(4) no
C8 C7 H7 . . . 122.00 no
C6 C7 H7 . . . 122.00 no
C7 C8 C9 . . . 121.9(4) no
C7 C8 H8 . . . 119.10 no
C9 C8 H8 . . . 119.10 no
C10 C9 C8 . . . 122.3(4) no
C10 C9 H9 . . . 118.80 no
C8 C9 H9 . . . 118.80 no
C9 C10 C5 . . . 116.3(4) no
C9 C10 H10 . . . 121.90 no
C5 C10 H10 . . . 121.90 no
N1 C11 N2 . . . 106.0(3) no
N1 C11 Ag1 . . . 130.2(2) no
N2 C11 Ag1 . . . 123.4(2) no
N2 C12 C13 . . . 112.1(3) no
N2 C12 H12A . . . 109.20 no
C13 C12 H12A . . . 109.20 no
N2 C12 H12B . . . 109.20 no
C13 C12 H12B . . . 109.20 no
H12A C12 H12B . . . 107.90 no
O1 C13 C12 . . . 107.0(3) no
O1 C13 H13A . . . 110.30 no
C12 C13 H13A . . . 110.30 no
O1 C13 H13B . . . 110.30 no
C12 C13 H13B . . . 110.30 no
H13A C13 H13B . . . 108.60 no
C15 C14 O1 . . . 125.9(3) no
C15 C14 C14 . . 2_655 119.8(2) no
O1 C14 C14 . . 2_655 114.35(16) no
C14 C15 C16 . . . 121.2(4) no
C14 C15 H15 . . . 119.40 no
C16 C15 H15 . . . 119.40 no
C16 C16 C17 2_655 . . 119.6(3) no
C16 C16 C15 2_655 . . 119.0(2) no
C17 C16 C15 . . . 121.4(4) no
C18 C17 C16 . . . 119.8(5) no
C18 C17 H17 . . . 120.10 no
C16 C17 H17 . . . 120.10 no
C17 C18 C18 . . 2_655 120.6(3) no
C17 C18 H18 . . . 119.70 no
C18 C18 H18 2_655 . . 119.70 no

loop_
_geom_torsion_atom_site_symbol_1
_geom_torsion_atom_site_symbol_2
_geom_torsion_atom_site_symbol_3
_geom_torsion_atom_site_symbol_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . 177.0(5) no
C11 N1 C4 C3 . . . . 101.5(4) no
C5 N1 C4 C3 . . . . -72.4(4) no
C2 C3 C4 N1 . . . . -65.2(5) no
C11 N1 C5 C6 . . . . 0.2(3) no
C4 N1 C5 C6 . . . . 175.0(3) no
C11 N1 C5 C10 . . . . -179.6(3) no
C4 N1 C5 C10 . . . . -4.8(5) no
N1 C5 C6 C7 . . . . -179.2(3) no
C10 C5 C6 C7 . . . . 0.6(5) no
N1 C5 C6 N2 . . . . 0.1(3) no
C10 C5 C6 N2 . . . . 179.9(3) no
C11 N2 C6 C5 . . . . -0.4(3) no
C12 N2 C6 C5 . . . . -175.0(3) no
C11 N2 C6 C7 . . . . 178.8(3) no
C12 N2 C6 C7 . . . . 4.3(5) no
C5 C6 C7 C8 . . . . 0.1(5) no
N2 C6 C7 C8 . . . . -179.0(3) no
C6 C7 C8 C9 . . . . -0.5(6) no
C7 C8 C9 C10 . . . . 0.3(6) no
C8 C9 C10 C5 . . . . 0.4(6) no
C6 C5 C10 C9 . . . . -0.8(5) no
N1 C5 C10 C9 . . . . 178.9(3) no
C5 N1 C11 N2 . . . . -0.5(3) no
C4 N1 C11 N2 . . . . -175.1(3) no
C5 N1 C11 Ag1 . . . . 172.3(2) no
C4 N1 C11 Ag1 . . . . -2.4(4) no
C6 N2 C11 N1 . . . . 0.6(3) no
C12 N2 C11 N1 . . . . 175.2(3) no
C6 N2 C11 Ag1 . . . . -172.8(2) no
C12 N2 C11 Ag1 . . . . 1.8(4) no
C11 Ag1 C11 N1 2_655 . . . -112.1(3) no
C11 Ag1 C11 N2 2_655 . . . 59.5(2) no
C11 N2 C12 C13 . . . . -91.9(4) no
C6 N2 C12 C13 . . . . 81.9(4) no
C14 O1 C13 C12 . . . . -177.2(3) no
N2 C12 C13 O1 . . . . 64.0(3) no
C13 O1 C14 C15 . . . . 1.3(5) no
C13 O1 C14 C14 . . . 2_655 -178.7(3) no
O1 C14 C15 C16 . . . . -179.9(4) no
C14 C14 C15 C16 2_655 . . . 0.2(6) no
C14 C15 C16 C16 . . . 2_655 0.9(7) no
C14 C15 C16 C17 . . . . -179.8(4) no
C16 C16 C17 C18 2_655 . . . 0.1(9) no
C15 C16 C17 C18 . . . . -179.2(4) no
C16 C17 C18 C18 . . . 2_655 -0.1(10) no
