# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_100625a
_database_code_depnum_ccdc_archive 'CCDC 976652'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H32 Hg3 I6 N4 O2'
_chemical_formula_weight         1903.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3111(15)
_cell_length_b                   13.5636(18)
_cell_length_c                   16.321(2)
_cell_angle_alpha                81.613(2)
_cell_angle_beta                 75.368(2)
_cell_angle_gamma                67.987(2)
_cell_volume                     2242.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5457
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PALE-YELLOW
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    14.408
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2211
_exptl_absorpt_correction_T_max  0.2560
_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            11504
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7865
_reflns_number_gt                6430
_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)+(0.0556P)²+5.5740P] 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         7865
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.85333(4) 0.86193(3) 0.75161(2) 0.04075(12) Uani 1 1 d . . .
Hg2 Hg 0.66118(5) 1.18236(5) 0.81652(4) 0.07304(18) Uani 1 1 d . . .
Hg3 Hg 0.39181(5) 1.17777(5) 0.71510(3) 0.07183(17) Uani 1 1 d . . .
I1 I 0.54409(10) 1.11545(8) 0.56471(5) 0.0767(3) Uani 1 1 d . . .
I2 I 0.13049(8) 1.23524(6) 0.74944(5) 0.0606(2) Uani 1 1 d . . .
I3 I 0.47386(8) 1.35214(5) 0.74709(5) 0.0568(2) Uani 1 1 d . . .
I4 I 0.50731(7) 1.03659(6) 0.84865(5) 0.0546(2) Uani 1 1 d . . .
I5 I 0.86226(8) 1.09562(6) 0.68467(5) 0.0641(2) Uani 1 1 d . . .
I6 I 0.71064(10) 1.18909(9) 0.96661(7) 0.0897(3) Uani 1 1 d . . .
O1 O 1.0466(7) 0.6404(5) 0.6944(4) 0.0438(16) Uani 1 1 d . . .
O2 O 0.9297(7) 0.6299(5) 0.8235(4) 0.0506(18) Uani 1 1 d . . .
N1 N 0.7461(8) 0.8288(7) 0.6042(5) 0.049(2) Uani 1 1 d . . .
N2 N 0.9463(7) 0.8144(6) 0.5654(5) 0.0411(19) Uani 1 1 d . . .
N3 N 0.7992(8) 0.8143(6) 0.9399(5) 0.0424(19) Uani 1 1 d . . .
N4 N 0.9435(8) 0.8872(6) 0.9114(6) 0.046(2) Uani 1 1 d . . .
C1 C 0.6358(12) 0.7243(12) 0.7093(8) 0.065(3) Uani 1 1 d . . .
C2 C 0.5524(14) 0.7250(14) 0.7884(9) 0.081(4) Uani 1 1 d . . .
H2 H 0.4923 0.7894 0.8092 0.097 Uiso 1 1 calc R . .
C3 C 0.5577(19) 0.6316(17) 0.8361(11) 0.096(6) Uani 1 1 d . . .
H3 H 0.5030 0.6340 0.8896 0.115 Uiso 1 1 calc R . .
C4 C 0.641(2) 0.5364(17) 0.8067(14) 0.102(6) Uani 1 1 d . . .
H4 H 0.6412 0.4738 0.8389 0.123 Uiso 1 1 calc R . .
C5 C 0.726(2) 0.5325(15) 0.7284(15) 0.116(7) Uani 1 1 d . . .
H5 H 0.7854 0.4675 0.7085 0.139 Uiso 1 1 calc R . .
C6 C 0.7213(17) 0.6282(12) 0.6789(10) 0.084(4) Uani 1 1 d . . .
H6 H 0.7764 0.6259 0.6256 0.101 Uiso 1 1 calc R . .
C7 C 0.6243(11) 0.8283(10) 0.6600(8) 0.063(3) Uani 1 1 d . . .
H7A H 0.5591 0.8443 0.6264 0.076 Uiso 1 1 calc R . .
H7B H 0.5942 0.8842 0.6993 0.076 Uiso 1 1 calc R . .
C8 C 0.7840(12) 0.8105(10) 0.5209(7) 0.061(3) Uani 1 1 d . . .
H8 H 0.7314 0.8064 0.4869 0.073 Uiso 1 1 calc R . .
C9 C 0.9111(11) 0.7992(10) 0.4952(7) 0.058(3) Uani 1 1 d . . .
H9 H 0.9636 0.7842 0.4414 0.070 Uiso 1 1 calc R . .
C10 C 0.8477(10) 0.8326(8) 0.6326(6) 0.043(2) Uani 1 1 d . . .
C11 C 1.0829(9) 0.7934(8) 0.5697(6) 0.042(2) Uani 1 1 d . . .
H11A H 1.0842 0.8147 0.6235 0.050 Uiso 1 1 calc R . .
H11B H 1.1201 0.8353 0.5248 0.050 Uiso 1 1 calc R . .
C12 C 1.1633(9) 0.6783(8) 0.5608(6) 0.043(2) Uani 1 1 d . . .
C13 C 1.1422(10) 0.6027(8) 0.6242(6) 0.045(2) Uani 1 1 d . . .
C14 C 1.2143(12) 0.4952(9) 0.6145(7) 0.059(3) Uani 1 1 d . . .
H14 H 1.1985 0.4449 0.6567 0.071 Uiso 1 1 calc R . .
C15 C 1.3107(13) 0.4627(10) 0.5411(8) 0.068(3) Uani 1 1 d . . .
H15 H 1.3592 0.3907 0.5341 0.082 Uiso 1 1 calc R . .
C16 C 1.3333(14) 0.5384(11) 0.4789(8) 0.072(4) Uani 1 1 d . . .
H16 H 1.3978 0.5174 0.4301 0.086 Uiso 1 1 calc R . .
C17 C 1.2618(11) 0.6435(10) 0.4887(7) 0.056(3) Uani 1 1 d . . .
H17 H 1.2789 0.6934 0.4465 0.068 Uiso 1 1 calc R . .
C18 C 1.0282(11) 0.5649(8) 0.7631(6) 0.051(3) Uani 1 1 d . . .
H18A H 1.0004 0.5128 0.7461 0.062 Uiso 1 1 calc R . .
H18B H 1.1074 0.5282 0.7842 0.062 Uiso 1 1 calc R . .
C19 C 0.8758(10) 0.5787(8) 0.8950(6) 0.044(2) Uani 1 1 d . . .
C20 C 0.7697(10) 0.6433(8) 0.9478(7) 0.048(2) Uani 1 1 d . . .
C21 C 0.7071(12) 0.5953(10) 1.0178(8) 0.066(3) Uani 1 1 d . . .
H21 H 0.6326 0.6376 1.0534 0.079 Uiso 1 1 calc R . .
C22 C 0.7523(15) 0.4884(11) 1.0352(9) 0.082(4) Uani 1 1 d . . .
H22 H 0.7101 0.4583 1.0829 0.099 Uiso 1 1 calc R . .
C23 C 0.8619(15) 0.4242(10) 0.9815(9) 0.079(4) Uani 1 1 d . . .
H23 H 0.8930 0.3508 0.9925 0.094 Uiso 1 1 calc R . .
C24 C 0.9244(13) 0.4705(9) 0.9115(7) 0.062(3) Uani 1 1 d . . .
H24 H 0.9990 0.4285 0.8758 0.074 Uiso 1 1 calc R . .
C25 C 0.7122(10) 0.7631(8) 0.9319(7) 0.047(2) Uani 1 1 d . . .
H25A H 0.6947 0.7791 0.8753 0.056 Uiso 1 1 calc R . .
H25B H 0.6299 0.7911 0.9721 0.056 Uiso 1 1 calc R . .
C26 C 0.8320(11) 0.8167(9) 1.0152(7) 0.051(3) Uani 1 1 d . . .
H26 H 0.7980 0.7918 1.0686 0.061 Uiso 1 1 calc R . .
C27 C 0.9221(11) 0.8619(8) 0.9960(7) 0.051(3) Uani 1 1 d . . .
H27 H 0.9634 0.8741 1.0340 0.061 Uiso 1 1 calc R . .
C28 C 0.8662(9) 0.8574(7) 0.8762(6) 0.037(2) Uani 1 1 d . . .
C29 C 1.0395(12) 0.9354(8) 0.8643(8) 0.058(3) Uani 1 1 d . . .
H29A H 0.9935 1.0041 0.8390 0.069 Uiso 1 1 calc R . .
H29B H 1.0827 0.9479 0.9040 0.069 Uiso 1 1 calc R . .
C30 C 1.1400(10) 0.8704(9) 0.7966(7) 0.051(3) Uani 1 1 d . . .
C31 C 1.1833(11) 0.7585(9) 0.8032(8) 0.056(3) Uani 1 1 d . . .
H31 H 1.1462 0.7234 0.8499 0.067 Uiso 1 1 calc R . .
C32 C 1.2812(13) 0.7010(12) 0.7400(10) 0.076(4) Uani 1 1 d . . .
H32 H 1.3103 0.6269 0.7444 0.092 Uiso 1 1 calc R . .
C33 C 1.3358(12) 0.7527(14) 0.6704(10) 0.079(4) Uani 1 1 d . . .
H33 H 1.4021 0.7137 0.6282 0.094 Uiso 1 1 calc R . .
C34 C 1.2930(15) 0.8591(15) 0.6640(10) 0.083(4) Uani 1 1 d . . .
H34 H 1.3294 0.8936 0.6165 0.100 Uiso 1 1 calc R . .
C35 C 1.1965(13) 0.9185(10) 0.7259(9) 0.067(4) Uani 1 1 d . . .
H35 H 1.1690 0.9924 0.7200 0.080 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
Hg1 C10 2.059(10) . ?
Hg1 C28 2.066(9) . ?
Hg1 I5 3.2288(9) . ?
Hg2 I6 2.6679(11) . ?
Hg2 I5 2.7291(11) . ?
Hg2 I3 2.8055(9) . ?
Hg2 I4 3.0049(10) . ?
Hg3 I1 2.6616(11) . ?
Hg3 I2 2.6874(10) . ?
Hg3 I4 2.9104(9) . ?
Hg3 I3 2.9963(10) . ?
O1 C13 1.369(13) . ?
O1 C18 1.434(11) . ?
O2 C18 1.398(13) . ?
O2 C19 1.392(11) . ?
N1 C8 1.348(14) . ?
N1 C10 1.364(12) . ?
N1 C7 1.449(14) . ?
N2 C10 1.328(13) . ?
N2 C9 1.368(13) . ?
N2 C11 1.481(12) . ?
N3 C28 1.325(12) . ?
N3 C26 1.379(13) . ?
N3 C25 1.439(13) . ?
N4 C28 1.357(12) . ?
N4 C27 1.355(13) . ?
N4 C29 1.470(14) . ?
C1 C6 1.37(2) . ?
C1 C2 1.391(19) . ?
C1 C7 1.497(18) . ?
C2 C3 1.38(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.35(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.39(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.42(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.347(16) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.490(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.388(13) . ?
C12 C17 1.398(15) . ?
C13 C14 1.389(15) . ?
C14 C15 1.397(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(18) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.365(15) . ?
C19 C24 1.372(15) . ?
C20 C21 1.396(14) . ?
C20 C25 1.517(14) . ?
C21 C22 1.357(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(16) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.327(16) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C29 C30 1.479(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C35 1.373(16) . ?
C30 C31 1.407(16) . ?
C31 C32 1.381(18) . ?
C31 H31 0.9300 . ?
C32 C33 1.38(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.34(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.37(2) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Hg1 C28 167.9(4) . . ?
C10 Hg1 I5 90.9(3) . . ?
C28 Hg1 I5 101.0(2) . . ?
I6 Hg2 I5 119.82(4) . . ?
I6 Hg2 I3 122.34(4) . . ?
I5 Hg2 I3 106.85(3) . . ?
I6 Hg2 I4 104.79(4) . . ?
I5 Hg2 I4 103.40(3) . . ?
I3 Hg2 I4 94.56(3) . . ?
I1 Hg3 I2 123.59(3) . . ?
I1 Hg3 I4 109.43(3) . . ?
I2 Hg3 I4 112.40(3) . . ?
I1 Hg3 I3 102.37(3) . . ?
I2 Hg3 I3 111.58(3) . . ?
I4 Hg3 I3 92.61(3) . . ?
Hg2 I3 Hg3 82.82(3) . . ?
Hg3 I4 Hg2 80.95(2) . . ?
Hg2 I5 Hg1 89.88(3) . . ?
C13 O1 C18 117.5(8) . . ?
C18 O2 C19 116.7(8) . . ?
C8 N1 C10 109.7(9) . . ?
C8 N1 C7 126.4(9) . . ?
C10 N1 C7 123.2(9) . . ?
C10 N2 C9 111.8(8) . . ?
C10 N2 C11 123.6(8) . . ?
C9 N2 C11 123.7(9) . . ?
C28 N3 C26 110.7(9) . . ?
C28 N3 C25 125.4(8) . . ?
C26 N3 C25 123.7(8) . . ?
C28 N4 C27 109.5(9) . . ?
C28 N4 C29 125.1(9) . . ?
C27 N4 C29 125.3(9) . . ?
C6 C1 C2 118.6(14) . . ?
C6 C1 C7 123.0(12) . . ?
C2 C1 C7 118.3(14) . . ?
C3 C2 C1 120.8(17) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 121.1(17) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.7(16) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.5(19) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.1(16) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C7 C1 113.2(10) . . ?
N1 C7 H7A 108.9 . . ?
C1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 N1 108.4(10) . . ?
C9 C8 H8 125.8 . . ?
N1 C8 H8 125.8 . . ?
C8 C9 N2 105.3(10) . . ?
C8 C9 H9 127.4 . . ?
N2 C9 H9 127.4 . . ?
N2 C10 N1 104.8(8) . . ?
N2 C10 Hg1 125.9(7) . . ?
N1 C10 Hg1 129.3(8) . . ?
N2 C11 C12 111.0(8) . . ?
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 . . ?
C13 C12 C17 118.3(10) . . ?
C13 C12 C11 120.7(9) . . ?
C17 C12 C11 121.0(9) . . ?
O1 C13 C12 116.4(9) . . ?
O1 C13 C14 123.1(9) . . ?
C12 C13 C14 120.5(10) . . ?
C13 C14 C15 119.9(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.3(12) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.4(12) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C12 121.5(10) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
O2 C18 O1 102.2(7) . . ?
O2 C18 H18A 111.3 . . ?
O1 C18 H18A 111.3 . . ?
O2 C18 H18B 111.3 . . ?
O1 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C20 C19 C24 121.7(9) . . ?
C20 C19 O2 115.5(8) . . ?
C24 C19 O2 122.8(10) . . ?
C19 C20 C21 117.8(10) . . ?
C19 C20 C25 123.5(9) . . ?
C21 C20 C25 118.6(10) . . ?
C22 C21 C20 121.7(12) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 119.6(11) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 119.4(11) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 119.8(12) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N3 C25 C20 111.6(8) . . ?
N3 C25 H25A 109.3 . . ?
C20 C25 H25A 109.3 . . ?
N3 C25 H25B 109.3 . . ?
C20 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 N3 106.1(9) . . ?
C27 C26 H26 127.0 . . ?
N3 C26 H26 127.0 . . ?
C26 C27 N4 108.3(9) . . ?
C26 C27 H27 125.9 . . ?
N4 C27 H27 125.9 . . ?
N3 C28 N4 105.4(8) . . ?
N3 C28 Hg1 122.9(6) . . ?
N4 C28 Hg1 131.5(7) . . ?
C30 C29 N4 114.4(9) . . ?
C30 C29 H29A 108.7 . . ?
N4 C29 H29A 108.7 . . ?
C30 C29 H29B 108.7 . . ?
N4 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C35 C30 C31 118.0(12) . . ?
C35 C30 C29 120.4(11) . . ?
C31 C30 C29 121.7(10) . . ?
C32 C31 C30 119.6(12) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.4(14) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.7(15) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.3(14) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C34 121.0(12) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?

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
I6 Hg2 I3 Hg3 -133.07(4) . . . . ?
I5 Hg2 I3 Hg3 83.13(3) . . . . ?
I4 Hg2 I3 Hg3 -22.36(3) . . . . ?
I1 Hg3 I3 Hg2 -87.46(3) . . . . ?
I2 Hg3 I3 Hg2 138.44(3) . . . . ?
I4 Hg3 I3 Hg2 23.08(3) . . . . ?
I1 Hg3 I4 Hg2 82.52(4) . . . . ?
I2 Hg3 I4 Hg2 -136.22(3) . . . . ?
I3 Hg3 I4 Hg2 -21.57(3) . . . . ?
I6 Hg2 I4 Hg3 148.36(3) . . . . ?
I5 Hg2 I4 Hg3 -85.37(3) . . . . ?
I3 Hg2 I4 Hg3 23.18(3) . . . . ?
I6 Hg2 I5 Hg1 85.19(4) . . . . ?
I3 Hg2 I5 Hg1 -129.92(3) . . . . ?
I4 Hg2 I5 Hg1 -30.85(3) . . . . ?
C10 Hg1 I5 Hg2 129.4(3) . . . . ?
C28 Hg1 I5 Hg2 -53.1(3) . . . . ?
C6 C1 C2 C3 1.6(19) . . . . ?
C7 C1 C2 C3 179.3(12) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 2(3) . . . . ?
C3 C4 C5 C6 -2(3) . . . . ?
C2 C1 C6 C5 -2(2) . . . . ?
C7 C1 C6 C5 -179.0(14) . . . . ?
C4 C5 C6 C1 2(3) . . . . ?
C8 N1 C7 C1 96.3(14) . . . . ?
C10 N1 C7 C1 -73.6(14) . . . . ?
C6 C1 C7 N1 -31.3(17) . . . . ?
C2 C1 C7 N1 151.2(11) . . . . ?
C10 N1 C8 C9 1.8(14) . . . . ?
C7 N1 C8 C9 -169.2(11) . . . . ?
N1 C8 C9 N2 -1.7(14) . . . . ?
C10 N2 C9 C8 1.1(13) . . . . ?
C11 N2 C9 C8 170.5(9) . . . . ?
C9 N2 C10 N1 0.0(11) . . . . ?
C11 N2 C10 N1 -169.4(8) . . . . ?
C9 N2 C10 Hg1 -179.1(7) . . . . ?
C11 N2 C10 Hg1 11.5(13) . . . . ?
C8 N1 C10 N2 -1.1(12) . . . . ?
C7 N1 C10 N2 170.3(10) . . . . ?
C8 N1 C10 Hg1 178.0(8) . . . . ?
C7 N1 C10 Hg1 -10.7(15) . . . . ?
C28 Hg1 C10 N2 -96.4(19) . . . . ?
I5 Hg1 C10 N2 71.9(8) . . . . ?
C28 Hg1 C10 N1 85(2) . . . . ?
I5 Hg1 C10 N1 -107.0(9) . . . . ?
C10 N2 C11 C12 104.7(11) . . . . ?
C9 N2 C11 C12 -63.4(12) . . . . ?
N2 C11 C12 C13 -68.7(12) . . . . ?
N2 C11 C12 C17 111.4(10) . . . . ?
C18 O1 C13 C12 -176.3(9) . . . . ?
C18 O1 C13 C14 4.9(14) . . . . ?
C17 C12 C13 O1 178.8(9) . . . . ?
C11 C12 C13 O1 -1.1(14) . . . . ?
C17 C12 C13 C14 -2.3(15) . . . . ?
C11 C12 C13 C14 177.8(10) . . . . ?
O1 C13 C14 C15 -179.9(11) . . . . ?
C12 C13 C14 C15 1.3(18) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C12 -1(2) . . . . ?
C13 C12 C17 C16 2.0(17) . . . . ?
C11 C12 C17 C16 -178.2(11) . . . . ?
C19 O2 C18 O1 171.6(8) . . . . ?
C13 O1 C18 O2 177.5(8) . . . . ?
C18 O2 C19 C20 -172.4(9) . . . . ?
C18 O2 C19 C24 7.0(15) . . . . ?
C24 C19 C20 C21 -3.1(17) . . . . ?
O2 C19 C20 C21 176.3(10) . . . . ?
C24 C19 C20 C25 -179.7(11) . . . . ?
O2 C19 C20 C25 -0.3(16) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C25 C20 C21 C22 179.2(13) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C20 C19 C24 C23 2.7(19) . . . . ?
O2 C19 C24 C23 -176.7(13) . . . . ?
C22 C23 C24 C19 -1(2) . . . . ?
C28 N3 C25 C20 108.1(10) . . . . ?
C26 N3 C25 C20 -66.2(12) . . . . ?
C19 C20 C25 N3 -68.0(13) . . . . ?
C21 C20 C25 N3 115.5(12) . . . . ?
C28 N3 C26 C27 -0.5(11) . . . . ?
C25 N3 C26 C27 174.5(9) . . . . ?
N3 C26 C27 N4 0.4(11) . . . . ?
C28 N4 C27 C26 -0.2(11) . . . . ?
C29 N4 C27 C26 -177.8(9) . . . . ?
C26 N3 C28 N4 0.4(10) . . . . ?
C25 N3 C28 N4 -174.6(8) . . . . ?
C26 N3 C28 Hg1 176.5(7) . . . . ?
C25 N3 C28 Hg1 1.6(13) . . . . ?
C27 N4 C28 N3 -0.1(10) . . . . ?
C29 N4 C28 N3 177.5(8) . . . . ?
C27 N4 C28 Hg1 -175.8(7) . . . . ?
C29 N4 C28 Hg1 1.8(14) . . . . ?
C10 Hg1 C28 N3 -51(2) . . . . ?
I5 Hg1 C28 N3 141.0(7) . . . . ?
C10 Hg1 C28 N4 124.2(17) . . . . ?
I5 Hg1 C28 N4 -43.9(9) . . . . ?
C28 N4 C29 C30 -57.3(13) . . . . ?
C27 N4 C29 C30 119.9(11) . . . . ?
N4 C29 C30 C35 150.8(10) . . . . ?
N4 C29 C30 C31 -30.9(14) . . . . ?
C35 C30 C31 C32 0.9(16) . . . . ?
C29 C30 C31 C32 -177.4(10) . . . . ?
C30 C31 C32 C33 -0.4(18) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C31 C30 C35 C34 -0.5(17) . . . . ?
C29 C30 C35 C34 177.8(11) . . . . ?
C33 C34 C35 C30 0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.204
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.212
####################################################################### 
# 
# 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_n100528a
_database_code_depnum_ccdc_archive 'CCDC 976653'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H36 Ag F6 N6 O2 P'
_chemical_formula_weight         765.49

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fdd2

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

_cell_length_a                   44.800(3)
_cell_length_b                   17.1348(13)
_cell_length_c                   17.7314(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13611.3(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6240
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_T_max  0.9198
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16885
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5992
_reflns_number_gt                5443
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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. 19 restraints were used 
 while dealing with C27, C28, C29, C30, N5 and N6. The thermal parameters 
 of atoms were refined with isotropy. The C-C distances were restrained 
 to 1.45 Å. The N-C distances were restrained to 2.59 Å and 1.14 Å.
ISOR 0.005 C30 C28
DFIX 2.59 0.01 N5 C28 N6 C30
DFIX 1.45 0.01 C27 C28 C29 C30
DFIX 1.14 0.01 N5 C27 N6 C29
;

_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)+(0.0563P)²+19.4799P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_number_reflns         5992
_refine_ls_number_parameters     419
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.037
_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 0.250482(8) 0.645748(15) 0.95217(4) 0.03913(9) Uani 1 1 d . . .
P2 P 0.41739(3) 0.03265(8) 0.08506(8) 0.0510(3) Uani 1 1 d . . .
O1 O 0.15406(6) 0.81241(16) 1.00841(18) 0.0345(7) Uani 1 1 d . . .
O2 O 0.15503(6) 0.69471(16) 0.89792(17) 0.0338(7) Uani 1 1 d . . .
F1 F 0.43512(9) 0.0160(4) 0.1591(3) 0.168(3) Uani 1 1 d . . .
F2 F 0.39158(7) 0.06768(19) 0.1351(2) 0.0784(9) Uani 1 1 d . . .
F3 F 0.43199(9) 0.1166(2) 0.0784(2) 0.0918(11) Uani 1 1 d . . .
F4 F 0.39980(9) 0.0524(2) 0.01144(19) 0.0973(11) Uani 1 1 d . . .
F5 F 0.44314(10) -0.0042(2) 0.0367(3) 0.1233(18) Uani 1 1 d . . .
F6 F 0.40099(8) -0.04819(16) 0.0900(3) 0.1017(12) Uani 1 1 d . . .
N1 N 0.27958(8) 0.8704(2) 1.1097(2) 0.0400(9) Uani 1 1 d . . .
N2 N 0.23319(8) 0.84320(19) 1.1184(2) 0.0311(8) Uani 1 1 d . . .
N3 N 0.23397(8) 0.6588(2) 0.7868(2) 0.0355(9) Uani 1 1 d . . .
N4 N 0.27871(9) 0.6190(3) 0.7915(2) 0.0567(12) Uani 1 1 d . . .
C1 C 0.27241(12) 0.8681(3) 1.1869(3) 0.0463(12) Uani 1 1 d . . .
H1 H 0.2854 0.8760 1.2270 0.056 Uiso 1 1 calc R . .
C2 C 0.24328(14) 0.8522(3) 1.1915(4) 0.0423(13) Uani 1 1 d . . .
H2 H 0.2320 0.8481 1.2353 0.051 Uiso 1 1 calc R . .
C3 C 0.25490(11) 0.8547(2) 1.0691(3) 0.0337(11) Uani 1 1 d . . .
C4 C 0.31000(10) 0.8820(3) 1.0810(3) 0.0492(11) Uani 1 1 d . . .
H4A H 0.3096 0.8824 1.0263 0.059 Uiso 1 1 calc R . .
H4B H 0.3224 0.8386 1.0969 0.059 Uiso 1 1 calc R . .
C5 C 0.32326(13) 0.9553(4) 1.1081(4) 0.089(2) Uani 1 1 d . . .
H5A H 0.3123 0.9987 1.0881 0.134 Uiso 1 1 calc R . .
H5B H 0.3437 0.9584 1.0918 0.134 Uiso 1 1 calc R . .
H5C H 0.3225 0.9566 1.1622 0.134 Uiso 1 1 calc R . .
C6 C 0.20234(9) 0.8278(3) 1.0955(2) 0.0356(9) Uani 1 1 d . . .
H6A H 0.1915 0.8068 1.1382 0.043 Uiso 1 1 calc R . .
H6B H 0.2024 0.7886 1.0561 0.043 Uiso 1 1 calc R . .
C7 C 0.18664(9) 0.8981(2) 1.0676(3) 0.0326(10) Uani 1 1 d . . .
C8 C 0.16100(9) 0.8880(2) 1.0226(2) 0.0314(9) Uani 1 1 d . . .
C9 C 0.14512(10) 0.9522(3) 0.9962(2) 0.0400(10) Uani 1 1 d . . .
H9 H 0.1281 0.9451 0.9671 0.048 Uiso 1 1 calc R . .
C10 C 0.15492(11) 1.0273(3) 1.0138(3) 0.0454(11) Uani 1 1 d . . .
H10 H 0.1441 1.0703 0.9973 0.055 Uiso 1 1 calc R . .
C11 C 0.18017(11) 1.0379(3) 1.0548(3) 0.0530(13) Uani 1 1 d . . .
H11 H 0.1871 1.0881 1.0641 0.064 Uiso 1 1 calc R . .
C12 C 0.19565(10) 0.9748(3) 1.0827(3) 0.0418(10) Uani 1 1 d . . .
H12 H 0.2125 0.9833 1.1123 0.050 Uiso 1 1 calc R . .
C13 C 0.12929(8) 0.7960(2) 0.9595(3) 0.0356(9) Uani 1 1 d . . .
H13A H 0.1313 0.8246 0.9125 0.043 Uiso 1 1 calc R . .
H13B H 0.1107 0.8114 0.9833 0.043 Uiso 1 1 calc R . .
C14 C 0.12944(8) 0.7099(2) 0.9449(3) 0.0346(9) Uani 1 1 d . . .
H14A H 0.1310 0.6813 0.9919 0.041 Uiso 1 1 calc R . .
H14B H 0.1112 0.6942 0.9193 0.041 Uiso 1 1 calc R . .
C15 C 0.16091(8) 0.6193(2) 0.8804(2) 0.0312(9) Uani 1 1 d . . .
C16 C 0.18610(9) 0.6077(2) 0.8354(2) 0.0314(9) Uani 1 1 d . . .
C17 C 0.19425(9) 0.5339(3) 0.8148(3) 0.0390(9) Uani 1 1 d . . .
H17 H 0.2111 0.5265 0.7851 0.047 Uiso 1 1 calc R . .
C18 C 0.17740(10) 0.4690(2) 0.8379(3) 0.0397(9) Uani 1 1 d . . .
H18 H 0.1825 0.4187 0.8231 0.048 Uiso 1 1 calc R . .
C19 C 0.15277(12) 0.4832(3) 0.8837(3) 0.0426(11) Uani 1 1 d . . .
H19 H 0.1416 0.4410 0.9010 0.051 Uiso 1 1 calc R . .
C20 C 0.14441(9) 0.5561(3) 0.9041(2) 0.0361(10) Uani 1 1 d . . .
H20 H 0.1276 0.5635 0.9340 0.043 Uiso 1 1 calc R . .
C21 C 0.20368(8) 0.6789(2) 0.8102(2) 0.0310(9) Uani 1 1 d . . .
H21A H 0.1934 0.7036 0.7684 0.037 Uiso 1 1 calc R . .
H21B H 0.2046 0.7161 0.8513 0.037 Uiso 1 1 calc R . .
C22 C 0.24301(15) 0.6479(3) 0.7140(4) 0.0443(13) Uani 1 1 d . . .
H22 H 0.2318 0.6562 0.6706 0.053 Uiso 1 1 calc R . .
C23 C 0.27138(11) 0.6226(4) 0.7176(3) 0.0585(15) Uani 1 1 d . . .
H23 H 0.2836 0.6099 0.6770 0.070 Uiso 1 1 calc R . .
C24 C 0.25613(12) 0.6410(3) 0.8371(4) 0.0435(14) Uani 1 1 d . . .
C25 C 0.30732(12) 0.5838(6) 0.8226(4) 0.111(4) Uani 1 1 d . . .
H25A H 0.3092 0.5989 0.8751 0.133 Uiso 1 1 calc R . .
H25B H 0.3056 0.5274 0.8210 0.133 Uiso 1 1 calc R . .
C26 C 0.33278(13) 0.6047(4) 0.7858(4) 0.0892(19) Uani 1 1 d . . .
H26A H 0.3297 0.6002 0.7323 0.134 Uiso 1 1 calc R . .
H26B H 0.3488 0.5709 0.8009 0.134 Uiso 1 1 calc R . .
H26C H 0.3377 0.6577 0.7981 0.134 Uiso 1 1 calc R . .
N5 N 0.17405(13) 0.2281(3) 0.1384(3) 0.0798(13) Uani 1 1 d D . .
C27 C 0.16609(11) 0.2708(3) 0.0935(3) 0.0539(12) Uani 1 1 d D . .
C28 C 0.15604(15) 0.3271(3) 0.0386(3) 0.0798(16) Uani 1 1 d DU . .
H28A H 0.1530 0.3766 0.0627 0.120 Uiso 1 1 calc R . .
H28B H 0.1376 0.3096 0.0166 0.120 Uiso 1 1 calc R . .
H28C H 0.1708 0.3325 -0.0003 0.120 Uiso 1 1 calc R . .
N6 N 0.26934(18) 0.0997(6) 1.0400(3) 0.160(4) Uani 1 1 d D . .
C29 C 0.25860(19) 0.1033(10) 0.9844(4) 0.196(8) Uani 1 1 d D . .
C30 C 0.2454(2) 0.0915(6) 0.9110(5) 0.123(3) Uani 1 1 d DU . .
H30A H 0.2253 0.0733 0.9167 0.184 Uiso 1 1 calc R . .
H30B H 0.2568 0.0536 0.8836 0.184 Uiso 1 1 calc R . .
H30C H 0.2454 0.1400 0.8838 0.184 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 C24 2.058(7) . ?
Ag1 C3 2.087(6) 14_565 ?
P2 F1 1.561(4) . ?
P2 F4 1.562(3) . ?
P2 F5 1.570(4) . ?
P2 F6 1.570(3) . ?
P2 F2 1.576(3) . ?
P2 F3 1.584(3) . ?
O1 C8 1.356(5) . ?
O1 C13 1.436(5) . ?
O2 C15 1.355(5) . ?
O2 C14 1.440(5) . ?
N1 C3 1.346(6) . ?
N1 C1 1.407(7) . ?
N1 C4 1.468(6) . ?
N2 C3 1.323(6) . ?
N2 C2 1.380(7) . ?
N2 C6 1.465(5) . ?
N3 C22 1.365(8) . ?
N3 C24 1.369(7) . ?
N3 C21 1.460(5) . ?
N4 C24 1.348(7) . ?
N4 C23 1.352(7) . ?
N4 C25 1.520(7) . ?
C1 C2 1.336(7) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 Ag1 2.087(6) 14_565 ?
C4 C5 1.470(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.479(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.401(6) . ?
C7 C8 1.410(6) . ?
C8 C9 1.391(6) . ?
C9 C10 1.394(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.357(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.499(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.377(6) . ?
C15 C16 1.396(6) . ?
C16 C17 1.366(6) . ?
C16 C21 1.520(6) . ?
C17 C18 1.404(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.353(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.344(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.362(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
N5 C27 1.139(5) . ?
C27 C28 1.443(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N6 C29 1.098(7) . ?
C29 C30 1.444(7) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
C24 Ag1 C3 177.46(15) . 14_565 ?
F1 P2 F4 178.0(3) . . ?
F1 P2 F5 90.7(3) . . ?
F4 P2 F5 90.1(3) . . ?
F1 P2 F6 91.7(3) . . ?
F4 P2 F6 90.1(2) . . ?
F5 P2 F6 91.1(2) . . ?
F1 P2 F2 88.3(3) . . ?
F4 P2 F2 91.0(2) . . ?
F5 P2 F2 178.5(2) . . ?
F6 P2 F2 87.79(18) . . ?
F1 P2 F3 91.1(3) . . ?
F4 P2 F3 87.1(2) . . ?
F5 P2 F3 91.2(2) . . ?
F6 P2 F3 176.3(2) . . ?
F2 P2 F3 89.96(19) . . ?
C8 O1 C13 118.4(3) . . ?
C15 O2 C14 117.4(3) . . ?
C3 N1 C1 109.1(4) . . ?
C3 N1 C4 127.2(5) . . ?
C1 N1 C4 123.5(4) . . ?
C3 N2 C2 111.3(4) . . ?
C3 N2 C6 122.5(4) . . ?
C2 N2 C6 126.1(4) . . ?
C22 N3 C24 111.7(5) . . ?
C22 N3 C21 125.2(5) . . ?
C24 N3 C21 122.8(5) . . ?
C24 N4 C23 112.7(5) . . ?
C24 N4 C25 121.7(5) . . ?
C23 N4 C25 125.0(5) . . ?
C2 C1 N1 106.7(4) . . ?
C2 C1 H1 126.6 . . ?
N1 C1 H1 126.6 . . ?
C1 C2 N2 106.6(5) . . ?
C1 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
N2 C3 N1 106.2(5) . . ?
N2 C3 Ag1 124.8(4) . 14_565 ?
N1 C3 Ag1 128.8(4) . 14_565 ?
N1 C4 C5 112.2(4) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 113.3(3) . . ?
N2 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C12 C7 C8 117.2(4) . . ?
C12 C7 C6 124.3(4) . . ?
C8 C7 C6 118.5(4) . . ?
O1 C8 C9 125.2(4) . . ?
O1 C8 C7 114.1(3) . . ?
C9 C8 C7 120.7(4) . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.5(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
O1 C13 C14 107.1(3) . . ?
O1 C13 H13A 110.3 . . ?
C14 C13 H13A 110.3 . . ?
O1 C13 H13B 110.3 . . ?
C14 C13 H13B 110.3 . . ?
H13A C13 H13B 108.6 . . ?
O2 C14 C13 106.4(3) . . ?
O2 C14 H14A 110.5 . . ?
C13 C14 H14A 110.5 . . ?
O2 C14 H14B 110.5 . . ?
C13 C14 H14B 110.5 . . ?
H14A C14 H14B 108.6 . . ?
O2 C15 C20 125.2(4) . . ?
O2 C15 C16 115.1(3) . . ?
C20 C15 C16 119.7(4) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 C21 121.7(4) . . ?
C15 C16 C21 118.2(3) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 117.3(4) . . ?
C19 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
C20 C19 C18 122.4(5) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C15 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
N3 C21 C16 112.1(4) . . ?
N3 C21 H21A 109.2 . . ?
C16 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
C16 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 N3 106.3(6) . . ?
C23 C22 H22 126.9 . . ?
N3 C22 H22 126.9 . . ?
C22 C23 N4 106.9(5) . . ?
C22 C23 H23 126.6 . . ?
N4 C23 H23 126.6 . . ?
N4 C24 N3 102.5(5) . . ?
N4 C24 Ag1 134.2(4) . . ?
N3 C24 Ag1 123.2(4) . . ?
C26 C25 N4 115.4(6) . . ?
C26 C25 H25A 108.4 . . ?
N4 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
N4 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 177.9(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 C30 168.6(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C3 N1 C1 C2 -1.0(6) . . . . ?
C4 N1 C1 C2 -176.5(4) . . . . ?
N1 C1 C2 N2 1.5(6) . . . . ?
C3 N2 C2 C1 -1.5(5) . . . . ?
C6 N2 C2 C1 -177.8(4) . . . . ?
C2 N2 C3 N1 0.9(5) . . . . ?
C6 N2 C3 N1 177.3(4) . . . . ?
C2 N2 C3 Ag1 -175.9(3) . . . 14_565 ?
C6 N2 C3 Ag1 0.5(6) . . . 14_565 ?
C1 N1 C3 N2 0.1(5) . . . . ?
C4 N1 C3 N2 175.4(4) . . . . ?
C1 N1 C3 Ag1 176.7(3) . . . 14_565 ?
C4 N1 C3 Ag1 -8.0(7) . . . 14_565 ?
C3 N1 C4 C5 127.5(6) . . . . ?
C1 N1 C4 C5 -57.9(7) . . . . ?
C3 N2 C6 C7 -74.6(5) . . . . ?
C2 N2 C6 C7 101.3(5) . . . . ?
N2 C6 C7 C12 -19.4(6) . . . . ?
N2 C6 C7 C8 160.3(4) . . . . ?
C13 O1 C8 C9 3.2(6) . . . . ?
C13 O1 C8 C7 -176.5(4) . . . . ?
C12 C7 C8 O1 178.2(4) . . . . ?
C6 C7 C8 O1 -1.5(6) . . . . ?
C12 C7 C8 C9 -1.6(6) . . . . ?
C6 C7 C8 C9 178.7(4) . . . . ?
O1 C8 C9 C10 -178.9(4) . . . . ?
C7 C8 C9 C10 0.8(6) . . . . ?
C8 C9 C10 C11 1.6(7) . . . . ?
C9 C10 C11 C12 -3.2(7) . . . . ?
C10 C11 C12 C7 2.4(7) . . . . ?
C8 C7 C12 C11 0.0(7) . . . . ?
C6 C7 C12 C11 179.7(4) . . . . ?
C8 O1 C13 C14 171.9(3) . . . . ?
C15 O2 C14 C13 176.4(3) . . . . ?
O1 C13 C14 O2 -70.0(3) . . . . ?
C14 O2 C15 C20 -0.2(6) . . . . ?
C14 O2 C15 C16 -179.4(4) . . . . ?
O2 C15 C16 C17 179.5(4) . . . . ?
C20 C15 C16 C17 0.3(6) . . . . ?
O2 C15 C16 C21 -1.0(5) . . . . ?
C20 C15 C16 C21 179.8(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C21 C16 C17 C18 -179.0(4) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C17 C18 C19 C20 2.0(7) . . . . ?
C18 C19 C20 C15 -1.3(7) . . . . ?
O2 C15 C20 C19 -179.0(4) . . . . ?
C16 C15 C20 C19 0.1(6) . . . . ?
C22 N3 C21 C16 97.9(5) . . . . ?
C24 N3 C21 C16 -75.2(5) . . . . ?
C17 C16 C21 N3 -20.1(6) . . . . ?
C15 C16 C21 N3 160.5(4) . . . . ?
C24 N3 C22 C23 0.0(6) . . . . ?
C21 N3 C22 C23 -173.7(5) . . . . ?
N3 C22 C23 N4 -0.1(7) . . . . ?
C24 N4 C23 C22 0.1(8) . . . . ?
C25 N4 C23 C22 171.9(6) . . . . ?
C23 N4 C24 N3 -0.1(6) . . . . ?
C25 N4 C24 N3 -172.2(6) . . . . ?
C23 N4 C24 Ag1 176.9(4) . . . . ?
C25 N4 C24 Ag1 4.8(9) . . . . ?
C22 N3 C24 N4 0.0(5) . . . . ?
C21 N3 C24 N4 174.0(4) . . . . ?
C22 N3 C24 Ag1 -177.4(3) . . . . ?
C21 N3 C24 Ag1 -3.4(6) . . . . ?
C3 Ag1 C24 N4 -60(6) 14_565 . . . ?
C3 Ag1 C24 N3 117(6) 14_565 . . . ?
C24 N4 C25 C26 -143.4(7) . . . . ?
C23 N4 C25 C26 45.5(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.061
####################################################################### 
# 
# 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_n111222c
_database_code_depnum_ccdc_archive 'CCDC 976654'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H38 Ag2 Cl4 N6 O2'
_chemical_formula_weight         1028.33

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'
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                   10.8182(5)
_cell_length_b                   20.4671(10)
_cell_length_c                   18.6333(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7600(10)
_cell_angle_gamma                90.00
_cell_volume                     4039.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8517
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      28.21

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    1.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8117
_exptl_absorpt_correction_T_max  0.8411
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20330
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7093
_reflns_number_gt                6022
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0410P)²+8.9482P] 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         7093
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.33621(3) 0.295986(14) 0.930507(16) 0.02658(9) Uani 1 1 d . . .
Ag2 Ag 0.98929(3) 0.432687(17) 0.93824(2) 0.03905(11) Uani 1 1 d . . .
Cl1 Cl 0.37030(9) 0.22683(5) 1.03263(5) 0.0313(2) Uani 1 1 d . . .
Cl2 Cl 1.01069(10) 0.44219(5) 1.07646(5) 0.0311(2) Uani 1 1 d . . .
Cl3 Cl 0.40489(16) 0.44731(9) 0.46736(9) 0.0757(4) Uani 1 1 d . . .
Cl4 Cl 0.14172(13) 0.45559(6) 0.39471(7) 0.0493(3) Uani 1 1 d . . .
O1 O 0.5415(2) 0.42445(12) 0.92220(14) 0.0254(6) Uani 1 1 d . . .
O2 O 0.7827(2) 0.30341(13) 0.95602(15) 0.0293(6) Uani 1 1 d . . .
N1 N 0.4321(3) 0.18050(16) 0.80139(18) 0.0307(7) Uani 1 1 d . . .
N2 N 0.2720(3) 0.33184(14) 0.76684(17) 0.0231(7) Uani 1 1 d . . .
N3 N 0.2789(3) 0.41934(14) 0.83281(16) 0.0198(6) Uani 1 1 d . . .
N4 N 0.9957(3) 0.29138(14) 0.87824(16) 0.0205(6) Uani 1 1 d . . .
N5 N 0.9556(3) 0.35979(14) 0.78781(16) 0.0215(6) Uani 1 1 d . . .
N6 N 0.7190(3) 0.39444(16) 0.67801(17) 0.0273(7) Uani 1 1 d . . .
C1 C 0.4145(3) 0.23720(18) 0.7649(2) 0.0239(8) Uani 1 1 d . . .
C2 C 0.5505(4) 0.1568(2) 0.8175(2) 0.0367(10) Uani 1 1 d . . .
H2 H 0.5646 0.1169 0.8439 0.044 Uiso 1 1 calc R . .
C3 C 0.6520(4) 0.1869(2) 0.7982(2) 0.0371(10) Uani 1 1 d . . .
H3 H 0.7338 0.1680 0.8103 0.045 Uiso 1 1 calc R . .
C4 C 0.6326(4) 0.2453(2) 0.7607(2) 0.0392(10) Uani 1 1 d . . .
H4 H 0.7010 0.2676 0.7467 0.047 Uiso 1 1 calc R . .
C5 C 0.5127(4) 0.2706(2) 0.7440(2) 0.0334(9) Uani 1 1 d . . .
H5 H 0.4971 0.3108 0.7182 0.040 Uiso 1 1 calc R . .
C6 C 0.2804(4) 0.26257(18) 0.7469(2) 0.0286(9) Uani 1 1 d . . .
H6A H 0.2465 0.2573 0.6937 0.034 Uiso 1 1 calc R . .
H6B H 0.2275 0.2362 0.7734 0.034 Uiso 1 1 calc R . .
C7 C 0.2432(3) 0.38321(17) 0.7174(2) 0.0217(8) Uani 1 1 d . . .
C8 C 0.2471(3) 0.44010(18) 0.76002(19) 0.0207(7) Uani 1 1 d . . .
C9 C 0.2192(3) 0.50141(18) 0.7286(2) 0.0225(8) Uani 1 1 d . . .
H9 H 0.2217 0.5397 0.7576 0.027 Uiso 1 1 calc R . .
C10 C 0.1875(4) 0.50373(19) 0.6530(2) 0.0271(8) Uani 1 1 d . . .
H10 H 0.1667 0.5446 0.6294 0.032 Uiso 1 1 calc R . .
C11 C 0.1855(4) 0.4473(2) 0.6101(2) 0.0313(9) Uani 1 1 d . . .
H11 H 0.1646 0.4511 0.5582 0.038 Uiso 1 1 calc R . .
C12 C 0.2129(4) 0.3863(2) 0.6411(2) 0.0288(9) Uani 1 1 d . . .
H12 H 0.2111 0.3482 0.6118 0.035 Uiso 1 1 calc R . .
C13 C 0.2933(3) 0.35393(18) 0.8369(2) 0.0226(8) Uani 1 1 d . . .
C14 C 0.2947(3) 0.46415(18) 0.8957(2) 0.0233(8) Uani 1 1 d . . .
H14A H 0.3110 0.4383 0.9416 0.028 Uiso 1 1 calc R . .
H14B H 0.2151 0.4886 0.8937 0.028 Uiso 1 1 calc R . .
C15 C 0.4014(3) 0.51216(18) 0.89767(19) 0.0221(8) Uani 1 1 d . . .
C16 C 0.5268(4) 0.49047(18) 0.91150(19) 0.0238(8) Uani 1 1 d . . .
C17 C 0.6262(4) 0.5341(2) 0.9142(2) 0.0288(9) Uani 1 1 d . . .
H17 H 0.7110 0.5189 0.9240 0.035 Uiso 1 1 calc R . .
C18 C 0.5997(4) 0.6005(2) 0.9025(2) 0.0331(9) Uani 1 1 d . . .
H18 H 0.6672 0.6304 0.9037 0.040 Uiso 1 1 calc R . .
C19 C 0.4775(4) 0.6233(2) 0.8891(2) 0.0338(10) Uani 1 1 d . . .
H19 H 0.4607 0.6686 0.8816 0.041 Uiso 1 1 calc R . .
C20 C 0.3785(4) 0.57902(19) 0.8868(2) 0.0302(9) Uani 1 1 d . . .
H20 H 0.2941 0.5947 0.8778 0.036 Uiso 1 1 calc R . .
C21 C 0.6671(4) 0.39915(19) 0.9338(2) 0.0280(8) Uani 1 1 d . . .
H21A H 0.7215 0.4210 0.9762 0.034 Uiso 1 1 calc R . .
H21B H 0.7037 0.4063 0.8899 0.034 Uiso 1 1 calc R . .
C22 C 0.6571(3) 0.32707(19) 0.9485(2) 0.0281(8) Uani 1 1 d . . .
H22A H 0.6251 0.3196 0.9939 0.034 Uiso 1 1 calc R . .
H22B H 0.5999 0.3053 0.9071 0.034 Uiso 1 1 calc R . .
C23 C 0.8057(3) 0.23871(18) 0.97242(19) 0.0236(8) Uani 1 1 d . . .
C24 C 0.9279(3) 0.21807(18) 0.97112(19) 0.0234(8) Uani 1 1 d . . .
C25 C 0.9606(4) 0.1541(2) 0.98866(19) 0.0289(9) Uani 1 1 d . . .
H25 H 1.0441 0.1397 0.9884 0.035 Uiso 1 1 calc R . .
C26 C 0.8741(4) 0.1102(2) 1.0067(2) 0.0328(9) Uani 1 1 d . . .
H26 H 0.8981 0.0663 1.0188 0.039 Uiso 1 1 calc R . .
C27 C 0.7536(4) 0.1308(2) 1.0069(2) 0.0315(9) Uani 1 1 d . . .
H27 H 0.6939 0.1007 1.0187 0.038 Uiso 1 1 calc R . .
C28 C 0.7173(4) 0.19535(19) 0.9901(2) 0.0284(9) Uani 1 1 d . . .
H28 H 0.6338 0.2094 0.9906 0.034 Uiso 1 1 calc R . .
C29 C 1.0250(3) 0.2655(2) 0.9533(2) 0.0258(8) Uani 1 1 d . . .
H29A H 1.0330 0.3026 0.9881 0.031 Uiso 1 1 calc R . .
H29B H 1.1079 0.2432 0.9611 0.031 Uiso 1 1 calc R . .
C30 C 0.9791(3) 0.35609(18) 0.8619(2) 0.0238(8) Uani 1 1 d . . .
C31 C 0.9839(3) 0.25414(18) 0.81468(19) 0.0201(7) Uani 1 1 d . . .
C32 C 0.9573(3) 0.29817(17) 0.7560(2) 0.0218(8) Uani 1 1 d . . .
C33 C 0.9391(3) 0.27727(19) 0.6834(2) 0.0251(8) Uani 1 1 d . . .
H33 H 0.9197 0.3071 0.6437 0.030 Uiso 1 1 calc R . .
C34 C 0.9506(4) 0.21084(19) 0.6720(2) 0.0265(8) Uani 1 1 d . . .
H34 H 0.9385 0.1948 0.6232 0.032 Uiso 1 1 calc R . .
C35 C 0.9797(4) 0.16655(19) 0.7307(2) 0.0272(8) Uani 1 1 d . . .
H35 H 0.9889 0.1215 0.7207 0.033 Uiso 1 1 calc R . .
C36 C 0.9954(3) 0.18735(18) 0.8032(2) 0.0244(8) Uani 1 1 d . . .
H36 H 1.0131 0.1574 0.8429 0.029 Uiso 1 1 calc R . .
C37 C 0.9267(4) 0.42131(18) 0.7470(2) 0.0277(8) Uani 1 1 d . . .
H37A H 0.9600 0.4190 0.7014 0.033 Uiso 1 1 calc R . .
H37B H 0.9700 0.4577 0.7770 0.033 Uiso 1 1 calc R . .
C38 C 0.7871(4) 0.43533(18) 0.7278(2) 0.0242(8) Uani 1 1 d . . .
C39 C 0.5957(4) 0.4076(2) 0.6569(2) 0.0315(9) Uani 1 1 d . . .
H39 H 0.5464 0.3798 0.6213 0.038 Uiso 1 1 calc R . .
C40 C 0.5356(4) 0.4591(2) 0.6835(2) 0.0314(9) Uani 1 1 d . . .
H40 H 0.4478 0.4664 0.6665 0.038 Uiso 1 1 calc R . .
C41 C 0.6057(4) 0.4995(2) 0.7353(2) 0.0319(9) Uani 1 1 d . . .
H41 H 0.5670 0.5349 0.7552 0.038 Uiso 1 1 calc R . .
C42 C 0.7354(4) 0.48760(19) 0.7581(2) 0.0290(9) Uani 1 1 d . . .
H42 H 0.7864 0.5148 0.7935 0.035 Uiso 1 1 calc R . .
C43 C 0.2815(6) 0.4085(3) 0.4101(3) 0.0649(15) Uani 1 1 d . . .
H43A H 0.2653 0.3661 0.4320 0.078 Uiso 1 1 calc R . .
H43B H 0.3055 0.3996 0.3625 0.078 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 2.081(4) . ?
Ag1 Cl1 2.3397(10) . ?
Ag2 C30 2.105(4) . ?
Ag2 Cl2 2.5459(10) . ?
Ag2 Cl2 2.5757(10) 3_767 ?
Cl2 Ag2 2.5756(10) 3_767 ?
Cl3 C43 1.724(6) . ?
Cl4 C43 1.766(6) . ?
O1 C16 1.370(4) . ?
O1 C21 1.429(4) . ?
O2 C23 1.370(5) . ?
O2 C22 1.422(4) . ?
N1 C1 1.339(5) . ?
N1 C2 1.345(5) . ?
N2 C13 1.357(5) . ?
N2 C7 1.391(5) . ?
N2 C6 1.473(5) . ?
N3 C13 1.348(5) . ?
N3 C8 1.396(5) . ?
N3 C14 1.471(5) . ?
N4 C30 1.363(5) . ?
N4 C31 1.392(4) . ?
N4 C29 1.469(5) . ?
N5 C30 1.354(5) . ?
N5 C32 1.395(5) . ?
N5 C37 1.471(5) . ?
N6 C39 1.339(5) . ?
N6 C38 1.351(5) . ?
C1 C5 1.384(5) . ?
C1 C6 1.513(5) . ?
C2 C3 1.370(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.393(5) . ?
C7 C8 1.405(5) . ?
C8 C9 1.392(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.511(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.398(5) . ?
C15 C16 1.401(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.397(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.508(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.392(5) . ?
C23 C24 1.393(5) . ?
C24 C25 1.379(5) . ?
C24 C29 1.516(5) . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C36 1.393(5) . ?
C31 C32 1.400(5) . ?
C32 C33 1.394(5) . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.507(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C42 1.380(5) . ?
C39 C40 1.383(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?

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 Cl1 175.77(10) . . ?
C30 Ag2 Cl2 136.22(11) . . ?
C30 Ag2 Cl2 132.06(11) . 3_767 ?
Cl2 Ag2 Cl2 91.70(3) . 3_767 ?
Ag2 Cl2 Ag2 88.30(3) . 3_767 ?
C16 O1 C21 117.3(3) . . ?
C23 O2 C22 118.5(3) . . ?
C1 N1 C2 117.1(3) . . ?
C13 N2 C7 110.9(3) . . ?
C13 N2 C6 123.8(3) . . ?
C7 N2 C6 125.3(3) . . ?
C13 N3 C8 111.1(3) . . ?
C13 N3 C14 125.5(3) . . ?
C8 N3 C14 123.4(3) . . ?
C30 N4 C31 110.9(3) . . ?
C30 N4 C29 123.8(3) . . ?
C31 N4 C29 125.3(3) . . ?
C30 N5 C32 111.5(3) . . ?
C30 N5 C37 123.4(3) . . ?
C32 N5 C37 125.1(3) . . ?
C39 N6 C38 116.7(3) . . ?
N1 C1 C5 122.3(4) . . ?
N1 C1 C6 116.2(3) . . ?
C5 C1 C6 121.6(3) . . ?
N1 C2 C3 123.9(4) . . ?
N1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C1 119.5(4) . . ?
C4 C5 H5 120.2 . . ?
C1 C5 H5 120.2 . . ?
N2 C6 C1 112.4(3) . . ?
N2 C6 H6A 109.1 . . ?
C1 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C1 C6 H6B 109.1 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 C12 133.2(3) . . ?
N2 C7 C8 105.9(3) . . ?
C12 C7 C8 120.8(3) . . ?
C9 C8 N3 132.3(3) . . ?
C9 C8 C7 122.0(3) . . ?
N3 C8 C7 105.7(3) . . ?
C10 C9 C8 116.6(3) . . ?
C10 C9 H9 121.7 . . ?
C8 C9 H9 121.7 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 117.0(4) . . ?
C11 C12 H12 121.5 . . ?
C7 C12 H12 121.5 . . ?
N3 C13 N2 106.3(3) . . ?
N3 C13 Ag1 128.1(3) . . ?
N2 C13 Ag1 125.6(3) . . ?
N3 C14 C15 112.9(3) . . ?
N3 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 C14 121.4(3) . . ?
C16 C15 C14 120.3(3) . . ?
O1 C16 C17 124.1(3) . . ?
O1 C16 C15 114.8(3) . . ?
C17 C16 C15 121.1(4) . . ?
C16 C17 C18 119.1(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C19 C20 C15 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
O1 C21 C22 106.3(3) . . ?
O1 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O1 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
O2 C22 C21 104.4(3) . . ?
O2 C22 H22A 110.9 . . ?
C21 C22 H22A 110.9 . . ?
O2 C22 H22B 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
O2 C23 C28 124.5(3) . . ?
O2 C23 C24 114.8(3) . . ?
C28 C23 C24 120.7(4) . . ?
C25 C24 C23 118.9(4) . . ?
C25 C24 C29 120.3(3) . . ?
C23 C24 C29 120.8(3) . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 119.4(4) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 121.0(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 118.7(4) . . ?
C23 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N4 C29 C24 114.5(3) . . ?
N4 C29 H29A 108.6 . . ?
C24 C29 H29A 108.6 . . ?
N4 C29 H29B 108.6 . . ?
C24 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
N5 C30 N4 105.7(3) . . ?
N5 C30 Ag2 128.4(3) . . ?
N4 C30 Ag2 125.9(3) . . ?
N4 C31 C36 132.2(3) . . ?
N4 C31 C32 106.3(3) . . ?
C36 C31 C32 121.5(3) . . ?
C33 C32 N5 132.7(3) . . ?
C33 C32 C31 121.7(3) . . ?
N5 C32 C31 105.6(3) . . ?
C34 C33 C32 116.8(3) . . ?
C34 C33 H33 121.6 . . ?
C32 C33 H33 121.6 . . ?
C33 C34 C35 121.7(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C31 116.8(3) . . ?
C35 C36 H36 121.6 . . ?
C31 C36 H36 121.6 . . ?
N5 C37 C38 112.5(3) . . ?
N5 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
N5 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N6 C38 C42 123.5(4) . . ?
N6 C38 C37 115.2(3) . . ?
C42 C38 C37 121.3(4) . . ?
N6 C39 C40 124.1(4) . . ?
N6 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C41 C40 C39 118.5(4) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 118.9(4) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C38 C42 C41 118.3(4) . . ?
C38 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
Cl3 C43 Cl4 112.2(3) . . ?
Cl3 C43 H43A 109.2 . . ?
Cl4 C43 H43A 109.2 . . ?
Cl3 C43 H43B 109.2 . . ?
Cl4 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?

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
C30 Ag2 Cl2 Ag2 178.74(13) . . . 3_767 ?
Cl2 Ag2 Cl2 Ag2 0.0 3_767 . . 3_767 ?
C2 N1 C1 C5 0.2(6) . . . . ?
C2 N1 C1 C6 179.6(3) . . . . ?
C1 N1 C2 C3 -0.7(6) . . . . ?
N1 C2 C3 C4 0.8(7) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C1 -0.1(6) . . . . ?
N1 C1 C5 C4 0.1(6) . . . . ?
C6 C1 C5 C4 -179.2(4) . . . . ?
C13 N2 C6 C1 -68.8(4) . . . . ?
C7 N2 C6 C1 110.3(4) . . . . ?
N1 C1 C6 N2 131.3(4) . . . . ?
C5 C1 C6 N2 -49.3(5) . . . . ?
C13 N2 C7 C12 -179.0(4) . . . . ?
C6 N2 C7 C12 1.8(6) . . . . ?
C13 N2 C7 C8 -0.1(4) . . . . ?
C6 N2 C7 C8 -179.2(3) . . . . ?
C13 N3 C8 C9 177.6(4) . . . . ?
C14 N3 C8 C9 -2.7(6) . . . . ?
C13 N3 C8 C7 -0.5(4) . . . . ?
C14 N3 C8 C7 179.2(3) . . . . ?
N2 C7 C8 C9 -178.0(3) . . . . ?
C12 C7 C8 C9 1.1(5) . . . . ?
N2 C7 C8 N3 0.3(4) . . . . ?
C12 C7 C8 N3 179.4(3) . . . . ?
N3 C8 C9 C10 -178.1(4) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 C7 -0.2(6) . . . . ?
N2 C7 C12 C11 178.0(4) . . . . ?
C8 C7 C12 C11 -0.9(5) . . . . ?
C8 N3 C13 N2 0.4(4) . . . . ?
C14 N3 C13 N2 -179.2(3) . . . . ?
C8 N3 C13 Ag1 -178.5(2) . . . . ?
C14 N3 C13 Ag1 1.9(5) . . . . ?
C7 N2 C13 N3 -0.2(4) . . . . ?
C6 N2 C13 N3 179.0(3) . . . . ?
C7 N2 C13 Ag1 178.7(2) . . . . ?
C6 N2 C13 Ag1 -2.1(5) . . . . ?
Cl1 Ag1 C13 N3 120.0(13) . . . . ?
Cl1 Ag1 C13 N2 -58.8(15) . . . . ?
C13 N3 C14 C15 116.9(4) . . . . ?
C8 N3 C14 C15 -62.7(4) . . . . ?
N3 C14 C15 C20 112.8(4) . . . . ?
N3 C14 C15 C16 -68.1(4) . . . . ?
C21 O1 C16 C17 -2.7(5) . . . . ?
C21 O1 C16 C15 177.7(3) . . . . ?
C20 C15 C16 O1 179.4(3) . . . . ?
C14 C15 C16 O1 0.3(5) . . . . ?
C20 C15 C16 C17 -0.2(5) . . . . ?
C14 C15 C16 C17 -179.3(3) . . . . ?
O1 C16 C17 C18 -179.9(3) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 C19 0.7(6) . . . . ?
C17 C18 C19 C20 -0.4(6) . . . . ?
C18 C19 C20 C15 -0.2(6) . . . . ?
C16 C15 C20 C19 0.5(5) . . . . ?
C14 C15 C20 C19 179.6(3) . . . . ?
C16 O1 C21 C22 176.6(3) . . . . ?
C23 O2 C22 C21 177.8(3) . . . . ?
O1 C21 C22 O2 177.2(3) . . . . ?
C22 O2 C23 C28 -7.2(5) . . . . ?
C22 O2 C23 C24 173.4(3) . . . . ?
O2 C23 C24 C25 178.4(3) . . . . ?
C28 C23 C24 C25 -0.9(5) . . . . ?
O2 C23 C24 C29 0.5(5) . . . . ?
C28 C23 C24 C29 -178.8(3) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C29 C24 C25 C26 178.5(3) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
O2 C23 C28 C27 -178.9(3) . . . . ?
C24 C23 C28 C27 0.4(5) . . . . ?
C26 C27 C28 C23 0.4(6) . . . . ?
C30 N4 C29 C24 119.8(4) . . . . ?
C31 N4 C29 C24 -61.8(4) . . . . ?
C25 C24 C29 N4 116.8(4) . . . . ?
C23 C24 C29 N4 -65.3(4) . . . . ?
C32 N5 C30 N4 -0.3(4) . . . . ?
C37 N5 C30 N4 177.3(3) . . . . ?
C32 N5 C30 Ag2 179.7(2) . . . . ?
C37 N5 C30 Ag2 -2.8(5) . . . . ?
C31 N4 C30 N5 0.6(4) . . . . ?
C29 N4 C30 N5 179.2(3) . . . . ?
C31 N4 C30 Ag2 -179.3(2) . . . . ?
C29 N4 C30 Ag2 -0.7(5) . . . . ?
Cl2 Ag2 C30 N5 173.1(2) . . . . ?
Cl2 Ag2 C30 N5 -8.6(4) 3_767 . . . ?
Cl2 Ag2 C30 N4 -7.0(4) . . . . ?
Cl2 Ag2 C30 N4 171.3(2) 3_767 . . . ?
C30 N4 C31 C36 178.4(4) . . . . ?
C29 N4 C31 C36 -0.2(6) . . . . ?
C30 N4 C31 C32 -0.7(4) . . . . ?
C29 N4 C31 C32 -179.3(3) . . . . ?
C30 N5 C32 C33 -179.8(4) . . . . ?
C37 N5 C32 C33 2.6(6) . . . . ?
C30 N5 C32 C31 -0.1(4) . . . . ?
C37 N5 C32 C31 -177.7(3) . . . . ?
N4 C31 C32 C33 -179.8(3) . . . . ?
C36 C31 C32 C33 1.0(5) . . . . ?
N4 C31 C32 N5 0.5(4) . . . . ?
C36 C31 C32 N5 -178.7(3) . . . . ?
N5 C32 C33 C34 178.6(4) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 1.5(6) . . . . ?
C34 C35 C36 C31 -1.5(5) . . . . ?
N4 C31 C36 C35 -178.7(4) . . . . ?
C32 C31 C36 C35 0.3(5) . . . . ?
C30 N5 C37 C38 -91.0(4) . . . . ?
C32 N5 C37 C38 86.2(4) . . . . ?
C39 N6 C38 C42 1.6(5) . . . . ?
C39 N6 C38 C37 -176.6(3) . . . . ?
N5 C37 C38 N6 -68.3(4) . . . . ?
N5 C37 C38 C42 113.5(4) . . . . ?
C38 N6 C39 C40 -0.9(6) . . . . ?
N6 C39 C40 C41 -0.3(6) . . . . ?
C39 C40 C41 C42 1.0(6) . . . . ?
N6 C38 C42 C41 -0.9(6) . . . . ?
C37 C38 C42 C41 177.2(3) . . . . ?
C40 C41 C42 C38 -0.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.080
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_n100709a
_database_code_depnum_ccdc_archive 'CCDC 976655'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2014-12-22 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 H32 Cl10 Hg5 N4 O2'
_chemical_formula_weight         1802.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   14.4160(12)
_cell_length_b                   15.8007(13)
_cell_length_c                   23.0337(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.396(3)
_cell_angle_gamma                90.00
_cell_volume                     4168.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5666
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      28.04

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3232
_exptl_absorpt_coefficient_mu    19.025
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_T_max  0.8783
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20652
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7307
_reflns_number_gt                5795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0305P)²+40.6157P] 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         7307
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0788
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.69123(3) 0.73673(2) 1.15575(2) 0.02223(11) Uani 1 1 d . . .
Hg2 Hg -0.14966(3) 0.67871(3) 0.56583(2) 0.02407(11) Uani 1 1 d . . .
Cl1 Cl 0.8800(2) 0.71551(18) 1.19846(15) 0.0310(6) Uani 1 1 d . . .
Cl2 Cl -0.3340(2) 0.65333(17) 0.52989(15) 0.0314(6) Uani 1 1 d . . .
O1 O 0.4087(6) 0.6660(4) 0.9601(4) 0.0256(16) Uani 1 1 d . . .
O2 O 0.1414(6) 0.6417(5) 0.7757(4) 0.0322(18) Uani 1 1 d . . .
N1 N 0.4648(7) 0.8228(5) 1.1074(5) 0.025(2) Uani 1 1 d . . .
N2 N 0.4432(7) 0.6897(5) 1.0923(4) 0.0219(19) Uani 1 1 d . . .
N3 N 0.1131(7) 0.6606(6) 0.6426(5) 0.026(2) Uani 1 1 d . . .
N4 N 0.0534(7) 0.7867(5) 0.6017(4) 0.0206(18) Uani 1 1 d . . .
C1 C 0.5134(10) 0.9089(7) 1.1193(7) 0.035(3) Uani 1 1 d . . .
H1A H 0.5961 0.9052 1.1420 0.042 Uiso 1 1 calc R . .
H1B H 0.5045 0.9396 1.1521 0.042 Uiso 1 1 calc R . .
C2 C 0.4519(13) 0.9562(8) 1.0479(8) 0.054(4) Uani 1 1 d . . .
H2A H 0.3722 0.9662 1.0284 0.081 Uiso 1 1 calc R . .
H2B H 0.4542 0.9233 1.0138 0.081 Uiso 1 1 calc R . .
H2C H 0.4903 1.0094 1.0560 0.081 Uiso 1 1 calc R . .
C3 C 0.3517(9) 0.8059(7) 1.0800(6) 0.032(3) Uani 1 1 d . . .
H3 H 0.2956 0.8449 1.0701 0.038 Uiso 1 1 calc R . .
C4 C 0.3381(9) 0.7214(7) 1.0702(6) 0.030(3) Uani 1 1 d . . .
H4 H 0.2704 0.6907 1.0519 0.036 Uiso 1 1 calc R . .
C5 C 0.5211(8) 0.7516(6) 1.1145(5) 0.019(2) Uani 1 1 d . . .
C6 C 0.4617(8) 0.5993(6) 1.0860(5) 0.021(2) Uani 1 1 d . . .
H6A H 0.3871 0.5728 1.0495 0.025 Uiso 1 1 calc R . .
H6B H 0.4955 0.5714 1.1324 0.025 Uiso 1 1 calc R . .
C7 C 0.5415(8) 0.5878(6) 1.0648(5) 0.019(2) Uani 1 1 d . . .
C8 C 0.5114(8) 0.6238(6) 0.9997(5) 0.022(2) Uani 1 1 d . . .
C9 C 0.5887(9) 0.6155(6) 0.9823(6) 0.026(2) Uani 1 1 d . . .
H9 H 0.5701 0.6391 0.9394 0.031 Uiso 1 1 calc R . .
C10 C 0.6917(9) 0.5725(7) 1.0284(6) 0.029(3) Uani 1 1 d . . .
H10 H 0.7440 0.5689 1.0174 0.034 Uiso 1 1 calc R . .
C11 C 0.7181(8) 0.5353(6) 1.0892(6) 0.028(3) Uani 1 1 d . . .
H11 H 0.7866 0.5041 1.1186 0.033 Uiso 1 1 calc R . .
C12 C 0.6449(9) 0.5428(6) 1.1089(6) 0.023(2) Uani 1 1 d . . .
H12 H 0.6651 0.5177 1.1517 0.028 Uiso 1 1 calc R . .
C13 C 0.3758(9) 0.7065(7) 0.8945(6) 0.030(3) Uani 1 1 d . . .
H13A H 0.3689 0.6652 0.8609 0.036 Uiso 1 1 calc R . .
H13B H 0.4334 0.7484 0.9054 0.036 Uiso 1 1 calc R . .
C14 C 0.2577(10) 0.7486(7) 0.8615(6) 0.037(3) Uani 1 1 d . . .
H14A H 0.2657 0.7858 0.8978 0.045 Uiso 1 1 calc R . .
H14B H 0.2370 0.7833 0.8205 0.045 Uiso 1 1 calc R . .
C15 C 0.1602(10) 0.6874(8) 0.8360(6) 0.038(3) Uani 1 1 d . . .
H15A H 0.1814 0.6488 0.8750 0.046 Uiso 1 1 calc R . .
H15B H 0.0899 0.7175 0.8205 0.046 Uiso 1 1 calc R . .
C16 C 0.0504(9) 0.5871(7) 0.7378(5) 0.024(2) Uani 1 1 d . . .
C17 C 0.0369(10) 0.5489(6) 0.6789(6) 0.027(2) Uani 1 1 d . . .
C18 C -0.0507(12) 0.4887(8) 0.6392(7) 0.046(3) Uani 1 1 d . . .
H18 H -0.0573 0.4594 0.6018 0.056 Uiso 1 1 calc R . .
C19 C -0.1286(11) 0.4715(7) 0.6544(7) 0.040(3) Uani 1 1 d . . .
H19 H -0.1880 0.4321 0.6266 0.048 Uiso 1 1 calc R . .
C20 C -0.1173(10) 0.5129(8) 0.7106(6) 0.037(3) Uani 1 1 d . . .
H20 H -0.1704 0.5028 0.7201 0.044 Uiso 1 1 calc R . .
C21 C -0.0277(9) 0.5692(7) 0.7530(6) 0.031(3) Uani 1 1 d . . .
H21 H -0.0190 0.5957 0.7921 0.037 Uiso 1 1 calc R . .
C22 C 0.1172(10) 0.5706(7) 0.6604(6) 0.030(3) Uani 1 1 d . . .
H22A H 0.1965 0.5561 0.7015 0.037 Uiso 1 1 calc R . .
H22B H 0.0966 0.5366 0.6190 0.037 Uiso 1 1 calc R . .
C23 C 0.2073(10) 0.7067(8) 0.6630(6) 0.036(3) Uani 1 1 d . . .
H23 H 0.2834 0.6866 0.6896 0.044 Uiso 1 1 calc R . .
C24 C 0.1730(9) 0.7865(8) 0.6388(6) 0.034(3) Uani 1 1 d . . .
H24 H 0.2197 0.8319 0.6455 0.041 Uiso 1 1 calc R . .
C25 C 0.0180(9) 0.7101(6) 0.6050(5) 0.022(2) Uani 1 1 d . . .
C26 C -0.0192(9) 0.8628(6) 0.5664(6) 0.028(2) Uani 1 1 d . . .
H26A H -0.1010 0.8477 0.5390 0.033 Uiso 1 1 calc R . .
H26B H -0.0071 0.8857 0.5324 0.033 Uiso 1 1 calc R . .
C27 C 0.0107(9) 0.9289(7) 0.6221(6) 0.029(3) Uani 1 1 d . . .
H27A H 0.0931 0.9402 0.6522 0.044 Uiso 1 1 calc R . .
H27B H -0.0101 0.9088 0.6521 0.044 Uiso 1 1 calc R . .
H27C H -0.0315 0.9799 0.5977 0.044 Uiso 1 1 calc R . .
Hg3 Hg 0.62287(4) 0.90607(3) 0.85405(3) 0.03910(14) Uani 1 1 d . . .
Hg4 Hg 0.66574(4) 0.57086(3) 0.83885(3) 0.04007(14) Uani 1 1 d . . .
Hg5 Hg 0.85232(4) 0.77253(4) 0.86886(3) 0.04842(15) Uani 1 1 d . . .
Cl3 Cl 0.8054(2) 0.48181(17) 0.93479(15) 0.0305(6) Uani 1 1 d . . .
Cl4 Cl 0.4612(2) 0.57686(19) 0.75906(17) 0.0380(7) Uani 1 1 d . . .
Cl5 Cl 0.7192(2) 0.73356(15) 0.90851(14) 0.0240(5) Uani 1 1 d . . .
Cl6 Cl 0.7730(2) 0.63357(18) 0.78950(16) 0.0337(6) Uani 1 1 d . . .
Cl7 Cl 0.7124(3) 0.87375(17) 0.77522(14) 0.0326(6) Uani 1 1 d . . .
Cl8 Cl 0.4261(3) 0.8779(2) 0.7783(2) 0.0690(12) Uani 1 1 d . . .
Cl9 Cl 1.0515(3) 0.7738(3) 0.9552(2) 0.0708(12) Uani 1 1 d . . .
Cl10 Cl 0.7996(2) 0.96507(17) 0.94806(14) 0.0286(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C5 2.036(9) . ?
Hg1 Cl1 2.288(2) . ?
Hg2 C25 2.062(10) . ?
Hg2 Cl2 2.288(3) . ?
O1 C8 1.351(12) . ?
O1 C13 1.431(12) . ?
O2 C16 1.356(13) . ?
O2 C15 1.437(13) . ?
N1 C5 1.337(12) . ?
N1 C3 1.370(13) . ?
N1 C1 1.478(13) . ?
N2 C5 1.334(12) . ?
N2 C4 1.367(12) . ?
N2 C6 1.477(12) . ?
N3 C25 1.340(12) . ?
N3 C23 1.349(14) . ?
N3 C22 1.471(14) . ?
N4 C25 1.334(13) . ?
N4 C24 1.383(12) . ?
N4 C26 1.474(12) . ?
C1 C2 1.510(16) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.348(16) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.508(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.386(14) . ?
C7 C8 1.405(14) . ?
C8 C9 1.401(14) . ?
C9 C10 1.371(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.532(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.500(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.386(14) . ?
C16 C21 1.395(14) . ?
C17 C18 1.390(17) . ?
C17 C22 1.497(15) . ?
C18 C19 1.391(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(16) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.346(17) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C26 C27 1.500(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
Hg3 Cl8 2.297(3) . ?
Hg3 Cl10 2.313(3) . ?
Hg3 Cl7 2.841(3) . ?
Hg3 Cl5 2.969(2) . ?
Hg4 Cl4 2.345(3) . ?
Hg4 Cl3 2.348(3) . ?
Hg4 Cl6 2.607(3) . ?
Hg4 Cl5 2.877(3) . ?
Hg5 Cl9 2.295(3) . ?
Hg5 Cl7 2.448(3) . ?
Hg5 Cl6 2.633(3) . ?
Hg5 Cl5 2.650(2) . ?

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 Cl1 177.5(3) . . ?
C25 Hg2 Cl2 174.5(3) . . ?
C8 O1 C13 117.2(8) . . ?
C16 O2 C15 118.9(8) . . ?
C5 N1 C3 110.9(9) . . ?
C5 N1 C1 124.6(9) . . ?
C3 N1 C1 124.2(9) . . ?
C5 N2 C4 111.0(9) . . ?
C5 N2 C6 125.9(8) . . ?
C4 N2 C6 122.9(8) . . ?
C25 N3 C23 109.1(9) . . ?
C25 N3 C22 126.6(9) . . ?
C23 N3 C22 124.3(9) . . ?
C25 N4 C24 109.9(9) . . ?
C25 N4 C26 127.2(8) . . ?
C24 N4 C26 122.9(9) . . ?
N1 C1 C2 110.8(10) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 106.4(9) . . ?
C4 C3 H3 126.8 . . ?
N1 C3 H3 126.8 . . ?
C3 C4 N2 106.5(9) . . ?
C3 C4 H4 126.7 . . ?
N2 C4 H4 126.7 . . ?
N2 C5 N1 105.3(8) . . ?
N2 C5 Hg1 126.1(7) . . ?
N1 C5 Hg1 128.6(7) . . ?
N2 C6 C7 111.5(8) . . ?
N2 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C12 C7 C8 119.1(9) . . ?
C12 C7 C6 121.2(9) . . ?
C8 C7 C6 119.7(9) . . ?
O1 C8 C9 126.2(9) . . ?
O1 C8 C7 114.9(8) . . ?
C9 C8 C7 118.9(9) . . ?
C10 C9 C8 120.1(10) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.7(10) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 121.0(10) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 120.0(10) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
O1 C13 C14 105.9(9) . . ?
O1 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
O1 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C13 114.1(9) . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C13 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O2 C15 C14 106.6(9) . . ?
O2 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
O2 C15 H15B 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
O2 C16 C17 114.4(9) . . ?
O2 C16 C21 125.5(10) . . ?
C17 C16 C21 120.1(11) . . ?
C16 C17 C18 118.3(11) . . ?
C16 C17 C22 120.4(10) . . ?
C18 C17 C22 121.3(10) . . ?
C17 C18 C19 121.2(11) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 119.6(12) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 120.2(11) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.5(11) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
N3 C22 C17 113.2(8) . . ?
N3 C22 H22A 108.9 . . ?
C17 C22 H22A 108.9 . . ?
N3 C22 H22B 108.9 . . ?
C17 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 N3 108.8(10) . . ?
C24 C23 H23 125.6 . . ?
N3 C23 H23 125.6 . . ?
C23 C24 N4 105.3(10) . . ?
C23 C24 H24 127.4 . . ?
N4 C24 H24 127.4 . . ?
N4 C25 N3 106.8(8) . . ?
N4 C25 Hg2 125.5(7) . . ?
N3 C25 Hg2 127.5(8) . . ?
N4 C26 C27 110.9(9) . . ?
N4 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Cl8 Hg3 Cl10 159.93(13) . . ?
Cl8 Hg3 Cl7 108.10(13) . . ?
Cl10 Hg3 Cl7 90.05(9) . . ?
Cl8 Hg3 Cl5 100.84(11) . . ?
Cl10 Hg3 Cl5 90.44(9) . . ?
Cl7 Hg3 Cl5 80.06(7) . . ?
Cl4 Hg4 Cl3 135.49(10) . . ?
Cl4 Hg4 Cl6 116.06(10) . . ?
Cl3 Hg4 Cl6 103.98(9) . . ?
Cl4 Hg4 Cl5 100.64(9) . . ?
Cl3 Hg4 Cl5 102.97(8) . . ?
Cl6 Hg4 Cl5 82.79(8) . . ?
Cl9 Hg5 Cl7 133.26(13) . . ?
Cl9 Hg5 Cl6 113.37(14) . . ?
Cl7 Hg5 Cl6 98.92(9) . . ?
Cl9 Hg5 Cl5 119.37(11) . . ?
Cl7 Hg5 Cl5 94.24(9) . . ?
Cl6 Hg5 Cl5 86.86(8) . . ?
Hg5 Cl5 Hg4 91.17(7) . . ?
Hg5 Cl5 Hg3 83.80(7) . . ?
Hg4 Cl5 Hg3 133.36(9) . . ?
Hg4 Cl6 Hg5 97.87(9) . . ?
Hg5 Cl7 Hg3 90.31(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
C5 N1 C1 C2 109.8(11) . . . . ?
C3 N1 C1 C2 -62.9(14) . . . . ?
C5 N1 C3 C4 0.2(12) . . . . ?
C1 N1 C3 C4 173.7(10) . . . . ?
N1 C3 C4 N2 0.4(12) . . . . ?
C5 N2 C4 C3 -0.9(12) . . . . ?
C6 N2 C4 C3 -176.4(9) . . . . ?
C4 N2 C5 N1 0.9(11) . . . . ?
C6 N2 C5 N1 176.3(8) . . . . ?
C4 N2 C5 Hg1 177.8(7) . . . . ?
C6 N2 C5 Hg1 -6.8(14) . . . . ?
C3 N1 C5 N2 -0.7(11) . . . . ?
C1 N1 C5 N2 -174.2(9) . . . . ?
C3 N1 C5 Hg1 -177.4(8) . . . . ?
C1 N1 C5 Hg1 9.0(15) . . . . ?
Cl1 Hg1 C5 N2 39(7) . . . . ?
Cl1 Hg1 C5 N1 -145(6) . . . . ?
C5 N2 C6 C7 -33.0(13) . . . . ?
C4 N2 C6 C7 141.9(9) . . . . ?
N2 C6 C7 C12 121.2(10) . . . . ?
N2 C6 C7 C8 -58.2(11) . . . . ?
C13 O1 C8 C9 -0.3(14) . . . . ?
C13 O1 C8 C7 177.8(8) . . . . ?
C12 C7 C8 O1 179.6(8) . . . . ?
C6 C7 C8 O1 -0.9(13) . . . . ?
C12 C7 C8 C9 -2.0(14) . . . . ?
C6 C7 C8 C9 177.4(9) . . . . ?
O1 C8 C9 C10 178.4(9) . . . . ?
C7 C8 C9 C10 0.3(14) . . . . ?
C8 C9 C10 C11 2.3(16) . . . . ?
C9 C10 C11 C12 -3.1(16) . . . . ?
C10 C11 C12 C7 1.3(15) . . . . ?
C8 C7 C12 C11 1.3(14) . . . . ?
C6 C7 C12 C11 -178.1(9) . . . . ?
C8 O1 C13 C14 179.9(8) . . . . ?
O1 C13 C14 C15 -66.2(12) . . . . ?
C16 O2 C15 C14 -174.2(8) . . . . ?
C13 C14 C15 O2 -66.1(12) . . . . ?
C15 O2 C16 C17 177.4(9) . . . . ?
C15 O2 C16 C21 -1.3(15) . . . . ?
O2 C16 C17 C18 176.8(9) . . . . ?
C21 C16 C17 C18 -4.4(15) . . . . ?
O2 C16 C17 C22 -1.4(14) . . . . ?
C21 C16 C17 C22 177.4(9) . . . . ?
C16 C17 C18 C19 4.8(17) . . . . ?
C22 C17 C18 C19 -177.0(10) . . . . ?
C17 C18 C19 C20 -1.7(18) . . . . ?
C18 C19 C20 C21 -1.8(17) . . . . ?
C19 C20 C21 C16 2.1(17) . . . . ?
O2 C16 C21 C20 179.7(10) . . . . ?
C17 C16 C21 C20 1.1(15) . . . . ?
C25 N3 C22 C17 -38.1(14) . . . . ?
C23 N3 C22 C17 141.2(10) . . . . ?
C16 C17 C22 N3 -60.6(13) . . . . ?
C18 C17 C22 N3 121.2(11) . . . . ?
C25 N3 C23 C24 0.3(12) . . . . ?
C22 N3 C23 C24 -179.1(9) . . . . ?
N3 C23 C24 N4 -0.9(12) . . . . ?
C25 N4 C24 C23 1.2(12) . . . . ?
C26 N4 C24 C23 179.8(9) . . . . ?
C24 N4 C25 N3 -1.1(11) . . . . ?
C26 N4 C25 N3 -179.6(9) . . . . ?
C24 N4 C25 Hg2 174.8(7) . . . . ?
C26 N4 C25 Hg2 -3.7(14) . . . . ?
C23 N3 C25 N4 0.5(11) . . . . ?
C22 N3 C25 N4 179.8(9) . . . . ?
C23 N3 C25 Hg2 -175.3(7) . . . . ?
C22 N3 C25 Hg2 4.1(14) . . . . ?
Cl2 Hg2 C25 N4 -60(3) . . . . ?
Cl2 Hg2 C25 N3 115(3) . . . . ?
C25 N4 C26 C27 112.8(11) . . . . ?
C24 N4 C26 C27 -65.5(12) . . . . ?
Cl9 Hg5 Cl5 Hg4 -106.81(15) . . . . ?
Cl7 Hg5 Cl5 Hg4 107.06(8) . . . . ?
Cl6 Hg5 Cl5 Hg4 8.34(8) . . . . ?
Cl9 Hg5 Cl5 Hg3 119.68(15) . . . . ?
Cl7 Hg5 Cl5 Hg3 -26.45(8) . . . . ?
Cl6 Hg5 Cl5 Hg3 -125.18(8) . . . . ?
Cl4 Hg4 Cl5 Hg5 -123.74(9) . . . . ?
Cl3 Hg4 Cl5 Hg5 94.28(9) . . . . ?
Cl6 Hg4 Cl5 Hg5 -8.47(8) . . . . ?
Cl4 Hg4 Cl5 Hg3 -41.16(14) . . . . ?
Cl3 Hg4 Cl5 Hg3 176.85(12) . . . . ?
Cl6 Hg4 Cl5 Hg3 74.10(12) . . . . ?
Cl8 Hg3 Cl5 Hg5 129.59(13) . . . . ?
Cl10 Hg3 Cl5 Hg5 -67.11(8) . . . . ?
Cl7 Hg3 Cl5 Hg5 22.87(7) . . . . ?
Cl8 Hg3 Cl5 Hg4 43.85(17) . . . . ?
Cl10 Hg3 Cl5 Hg4 -152.84(12) . . . . ?
Cl7 Hg3 Cl5 Hg4 -62.87(12) . . . . ?
Cl4 Hg4 Cl6 Hg5 106.96(11) . . . . ?
Cl3 Hg4 Cl6 Hg5 -93.02(10) . . . . ?
Cl5 Hg4 Cl6 Hg5 8.61(8) . . . . ?
Cl9 Hg5 Cl6 Hg4 111.47(12) . . . . ?
Cl7 Hg5 Cl6 Hg4 -103.10(10) . . . . ?
Cl5 Hg5 Cl6 Hg4 -9.29(9) . . . . ?
Cl9 Hg5 Cl7 Hg3 -110.60(17) . . . . ?
Cl6 Hg5 Cl7 Hg3 115.06(8) . . . . ?
Cl5 Hg5 Cl7 Hg3 27.57(8) . . . . ?
Cl8 Hg3 Cl7 Hg5 -122.98(12) . . . . ?
Cl10 Hg3 Cl7 Hg5 65.72(10) . . . . ?
Cl5 Hg3 Cl7 Hg5 -24.72(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.442
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.227
####################################################################### 
# 
# 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_n111031b
_database_code_depnum_ccdc_archive 'CCDC 976656'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 Hg2 I4 N4 O3 S'
_chemical_formula_weight         1545.61

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'
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   Cc

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'

_cell_length_a                   11.7672(9)
_cell_length_b                   19.2956(9)
_cell_length_c                   19.0562(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2920(10)
_cell_angle_gamma                90.00
_cell_volume                     4326.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.36

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2848
_exptl_absorpt_coefficient_mu    10.030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3146
_exptl_absorpt_correction_T_max  0.3555
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10601
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5605
_reflns_number_gt                5496
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0404P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(5)
_refine_ls_number_reflns         5605
_refine_ls_number_parameters     473
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0920
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.052
_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 1.06348(3) 0.79251(2) 0.63463(2) 0.01741(12) Uani 1 1 d . . .
Hg2 Hg 0.93595(3) 0.84333(2) 0.36585(2) 0.01474(12) Uani 1 1 d . . .
I1 I 0.82991(6) 0.80017(4) 0.64394(4) 0.02284(19) Uani 1 1 d . . .
I2 I 1.10838(6) 0.84442(4) 0.49490(4) 0.01658(17) Uani 1 1 d . . .
I3 I 1.12061(6) 0.65266(4) 0.64471(4) 0.01881(18) Uani 1 1 d . . .
I4 I 1.19595(6) 0.87637(4) 0.71763(5) 0.0293(2) Uani 1 1 d . . .
O1 O 0.7133(7) 0.7162(4) 0.4003(5) 0.0213(19) Uani 1 1 d . . .
O2 O 0.6686(7) 0.8581(4) 0.3990(4) 0.0192(18) Uani 1 1 d . . .
N1 N 0.9999(7) 0.7165(4) 0.2799(5) 0.0133(18) Uani 1 1 d U . .
N2 N 0.9591(7) 0.6865(5) 0.3871(4) 0.0094(16) Uani 1 1 d U . .
N3 N 0.8303(7) 0.9702(5) 0.4372(5) 0.0124(19) Uani 1 1 d . . .
N4 N 0.8986(7) 0.9984(5) 0.3359(5) 0.015(2) Uani 1 1 d . . .
C1 C 1.0240(9) 0.6466(6) 0.2843(6) 0.014(2) Uani 1 1 d U . .
C2 C 1.0686(8) 0.6000(6) 0.2365(6) 0.012(2) Uani 1 1 d . . .
H2 H 1.0852 0.6130 0.1907 0.015 Uiso 1 1 calc R . .
C3 C 1.0871(9) 0.5334(6) 0.2603(6) 0.016(2) Uani 1 1 d U . .
H3 H 1.1175 0.5009 0.2296 0.019 Uiso 1 1 calc R . .
C4 C 1.0621(9) 0.5132(6) 0.3280(6) 0.017(2) Uani 1 1 d . . .
H4 H 1.0738 0.4674 0.3415 0.020 Uiso 1 1 calc R . .
C5 C 1.0195(9) 0.5607(6) 0.3764(6) 0.018(2) Uani 1 1 d . . .
H5 H 1.0058 0.5481 0.4227 0.022 Uiso 1 1 calc R . .
C6 C 0.9988(9) 0.6262(6) 0.3531(6) 0.011(2) Uani 1 1 d U . .
C7 C 0.9633(8) 0.7403(5) 0.3422(5) 0.0100(17) Uani 1 1 d U . .
C8 C 1.0208(9) 0.7575(6) 0.2145(6) 0.012(2) Uani 1 1 d . . .
H8A H 1.0974 0.7485 0.1982 0.014 Uiso 1 1 calc R . .
H8B H 1.0152 0.8066 0.2252 0.014 Uiso 1 1 calc R . .
C9 C 0.9360(10) 0.7397(7) 0.1557(6) 0.024(3) Uani 1 1 d . . .
H9A H 0.9319 0.6898 0.1501 0.028 Uiso 1 1 calc R . .
H9B H 0.8610 0.7564 0.1682 0.028 Uiso 1 1 calc R . .
C10 C 0.9721(11) 0.7720(7) 0.0886(7) 0.028(3) Uani 1 1 d . . .
H10A H 0.9747 0.8215 0.0941 0.041 Uiso 1 1 calc R . .
H10B H 0.9188 0.7603 0.0523 0.041 Uiso 1 1 calc R . .
H10C H 1.0461 0.7552 0.0763 0.041 Uiso 1 1 calc R . .
C11 C 0.9208(9) 0.6886(6) 0.4605(6) 0.016(2) Uani 1 1 d . . .
H11A H 0.9022 0.7360 0.4728 0.019 Uiso 1 1 calc R . .
H11B H 0.9825 0.6736 0.4908 0.019 Uiso 1 1 calc R . .
C12 C 0.8173(9) 0.6427(6) 0.4734(6) 0.012(2) Uani 1 1 d U . .
C13 C 0.7149(9) 0.6577(6) 0.4424(6) 0.014(2) Uani 1 1 d . . .
C14 C 0.6186(10) 0.6160(6) 0.4530(6) 0.020(2) Uani 1 1 d U . .
H14 H 0.5502 0.6255 0.4302 0.024 Uiso 1 1 calc R . .
C15 C 0.6286(10) 0.5609(6) 0.4979(6) 0.023(3) Uani 1 1 d . . .
H15 H 0.5659 0.5325 0.5054 0.028 Uiso 1 1 calc R . .
C16 C 0.7300(10) 0.5462(7) 0.5328(6) 0.025(3) Uani 1 1 d . . .
H16 H 0.7351 0.5094 0.5642 0.030 Uiso 1 1 calc R . .
C17 C 0.8243(10) 0.5886(6) 0.5192(6) 0.019(2) Uani 1 1 d . . .
H17 H 0.8929 0.5796 0.5419 0.023 Uiso 1 1 calc R . .
C18 C 0.6017(10) 0.7404(6) 0.3793(7) 0.022(3) Uani 1 1 d . . .
H18A H 0.5517 0.7427 0.4195 0.027 Uiso 1 1 calc R . .
H18B H 0.5685 0.7094 0.3447 0.027 Uiso 1 1 calc R . .
C19 C 0.6184(10) 0.8102(7) 0.3489(7) 0.023(3) Uani 1 1 d . . .
H19A H 0.6674 0.8067 0.3083 0.028 Uiso 1 1 calc R . .
H19B H 0.5457 0.8283 0.3333 0.028 Uiso 1 1 calc R . .
C20 C 0.6061(9) 0.8833(6) 0.4536(6) 0.016(2) Uani 1 1 d . . .
C21 C 0.6665(9) 0.9207(5) 0.5024(6) 0.012(2) Uani 1 1 d . . .
C22 C 0.6092(9) 0.9514(6) 0.5585(6) 0.015(2) Uani 1 1 d . . .
H22 H 0.6500 0.9774 0.5910 0.018 Uiso 1 1 calc R . .
C23 C 0.4927(10) 0.9439(7) 0.5666(7) 0.023(3) Uani 1 1 d . . .
H23 H 0.4555 0.9642 0.6043 0.028 Uiso 1 1 calc R . .
C24 C 0.4326(10) 0.9050(7) 0.5165(7) 0.027(3) Uani 1 1 d . . .
H24 H 0.3546 0.8990 0.5214 0.033 Uiso 1 1 calc R . .
C25 C 0.4872(10) 0.8758(6) 0.4604(7) 0.020(3) Uani 1 1 d . . .
H25 H 0.4461 0.8510 0.4270 0.024 Uiso 1 1 calc R . .
C26 C 0.7947(8) 0.9270(5) 0.4968(5) 0.010(2) Uani 1 1 d . . .
H26A H 0.8243 0.9469 0.5399 0.013 Uiso 1 1 calc R . .
H26B H 0.8272 0.8811 0.4917 0.013 Uiso 1 1 calc R . .
C27 C 0.8107(9) 1.0412(5) 0.4298(5) 0.010(2) Uani 1 1 d U . .
C28 C 0.8533(10) 1.0582(6) 0.3651(6) 0.017(2) Uani 1 1 d U . .
C29 C 0.8461(9) 1.1257(6) 0.3383(7) 0.019(2) Uani 1 1 d . . .
H29 H 0.8735 1.1376 0.2942 0.022 Uiso 1 1 calc R . .
C30 C 0.7950(10) 1.1735(7) 0.3825(7) 0.024(3) Uani 1 1 d . . .
H30 H 0.7878 1.2190 0.3670 0.029 Uiso 1 1 calc R . .
C31 C 0.7530(11) 1.1566(6) 0.4503(7) 0.025(3) Uani 1 1 d . . .
H31 H 0.7211 1.1908 0.4784 0.030 Uiso 1 1 calc R . .
C32 C 0.7598(9) 1.0892(6) 0.4743(7) 0.018(2) Uani 1 1 d . . .
H32 H 0.7317 1.0765 0.5180 0.021 Uiso 1 1 calc R . .
C33 C 0.8842(9) 0.9451(5) 0.3803(6) 0.013(2) Uani 1 1 d . . .
C34 C 0.9560(10) 0.9950(6) 0.2679(6) 0.020(3) Uani 1 1 d . . .
H34A H 1.0155 0.9603 0.2706 0.024 Uiso 1 1 calc R . .
H34B H 0.9920 1.0393 0.2589 0.024 Uiso 1 1 calc R . .
C35 C 0.8791(10) 0.9778(7) 0.2073(6) 0.021(3) Uani 1 1 d . . .
H35A H 0.8233 1.0143 0.2010 0.025 Uiso 1 1 calc R . .
H35B H 0.8391 0.9349 0.2166 0.025 Uiso 1 1 calc R . .
C36 C 0.9499(11) 0.9704(7) 0.1415(7) 0.027(3) Uani 1 1 d . . .
H36A H 0.9786 1.0150 0.1280 0.040 Uiso 1 1 calc R . .
H36B H 0.9037 0.9520 0.1043 0.040 Uiso 1 1 calc R . .
H36C H 1.0124 0.9396 0.1506 0.040 Uiso 1 1 calc R . .
O3 O 1.1331(7) 0.8679(5) 0.3016(5) 0.028(2) Uani 1 1 d . . .
S1 S 1.2554(2) 0.88483(16) 0.31308(16) 0.0206(6) Uani 1 1 d . . .
C37 C 1.2573(11) 0.9677(6) 0.3538(7) 0.025(3) Uani 1 1 d U . .
H37A H 1.2068 0.9984 0.3291 0.038 Uiso 1 1 calc R . .
H37B H 1.3331 0.9861 0.3528 0.038 Uiso 1 1 calc R . .
H37C H 1.2330 0.9634 0.4017 0.038 Uiso 1 1 calc R . .
C38 C 1.3096(13) 0.9092(8) 0.2296(8) 0.036(3) Uani 1 1 d U . .
H38A H 1.3020 0.8711 0.1976 0.053 Uiso 1 1 calc R . .
H38B H 1.3884 0.9214 0.2343 0.053 Uiso 1 1 calc R . .
H38C H 1.2678 0.9482 0.2121 0.053 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
Hg1 I4 2.7431(9) . ?
Hg1 I1 2.7590(8) . ?
Hg1 I3 2.7875(8) . ?
Hg1 I2 2.8960(9) . ?
Hg2 C7 2.064(10) . ?
Hg2 C33 2.075(11) . ?
Hg2 O3 2.671(9) . ?
Hg2 I2 3.1803(8) . ?
O1 C13 1.386(14) . ?
O1 C18 1.448(14) . ?
O2 C20 1.366(15) . ?
O2 C19 1.452(14) . ?
N1 C7 1.346(14) . ?
N1 C1 1.379(14) . ?
N1 C8 1.499(14) . ?
N2 C7 1.345(14) . ?
N2 C6 1.413(14) . ?
N2 C11 1.473(14) . ?
N3 C33 1.349(14) . ?
N3 C27 1.397(14) . ?
N3 C26 1.471(13) . ?
N4 C33 1.344(14) . ?
N4 C28 1.388(15) . ?
N4 C34 1.465(14) . ?
C1 C2 1.385(15) . ?
C1 C6 1.401(16) . ?
C2 C3 1.380(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(16) . ?
C5 H5 0.9300 . ?
C8 C9 1.535(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.487(18) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.527(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C17 1.365(16) . ?
C12 C13 1.370(16) . ?
C13 C14 1.405(16) . ?
C14 C15 1.370(18) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.403(17) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.480(18) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.372(16) . ?
C20 C25 1.414(17) . ?
C21 C22 1.399(16) . ?
C21 C26 1.517(14) . ?
C22 C23 1.388(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(19) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.373(16) . ?
C27 C32 1.394(15) . ?
C28 C29 1.401(16) . ?
C29 C30 1.388(19) . ?
C29 H29 0.9300 . ?
C30 C31 1.42(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(17) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C34 C35 1.501(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.515(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
O3 S1 1.491(9) . ?
S1 C37 1.778(13) . ?
S1 C38 1.779(15) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
I4 Hg1 I1 119.65(3) . . ?
I4 Hg1 I3 113.28(3) . . ?
I1 Hg1 I3 106.70(3) . . ?
I4 Hg1 I2 102.73(3) . . ?
I1 Hg1 I2 103.13(3) . . ?
I3 Hg1 I2 110.68(3) . . ?
C7 Hg2 C33 170.6(4) . . ?
C7 Hg2 O3 86.2(3) . . ?
C33 Hg2 O3 98.6(4) . . ?
C7 Hg2 I2 94.3(3) . . ?
C33 Hg2 I2 94.5(3) . . ?
O3 Hg2 I2 78.5(2) . . ?
Hg1 I2 Hg2 126.16(3) . . ?
C13 O1 C18 115.6(9) . . ?
C20 O2 C19 120.6(9) . . ?
C7 N1 C1 110.3(9) . . ?
C7 N1 C8 127.4(9) . . ?
C1 N1 C8 122.2(9) . . ?
C7 N2 C6 109.3(9) . . ?
C7 N2 C11 126.5(9) . . ?
C6 N2 C11 124.1(9) . . ?
C33 N3 C27 110.4(9) . . ?
C33 N3 C26 123.7(9) . . ?
C27 N3 C26 125.9(9) . . ?
C33 N4 C28 109.5(9) . . ?
C33 N4 C34 125.6(10) . . ?
C28 N4 C34 124.9(10) . . ?
N1 C1 C2 132.2(10) . . ?
N1 C1 C6 106.7(9) . . ?
C2 C1 C6 121.0(10) . . ?
C3 C2 C1 116.6(10) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C2 C3 C4 122.4(10) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 120.8(10) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 117.2(10) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C5 C6 C1 121.9(10) . . ?
C5 C6 N2 132.4(10) . . ?
C1 C6 N2 105.5(9) . . ?
N2 C7 N1 108.0(9) . . ?
N2 C7 Hg2 126.7(7) . . ?
N1 C7 Hg2 124.9(8) . . ?
N1 C8 C9 112.3(9) . . ?
N1 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 110.2(10) . . ?
C10 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 112.7(8) . . ?
N2 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 C13 119.2(10) . . ?
C17 C12 C11 120.1(10) . . ?
C13 C12 C11 120.7(10) . . ?
C12 C13 O1 115.5(9) . . ?
C12 C13 C14 121.7(11) . . ?
O1 C13 C14 122.8(10) . . ?
C15 C14 C13 117.8(11) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C14 C15 C16 121.8(11) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 118.0(11) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C12 C17 C16 121.3(11) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O1 C18 C19 106.2(9) . . ?
O1 C18 H18A 110.5 . . ?
C19 C18 H18A 110.5 . . ?
O1 C18 H18B 110.5 . . ?
C19 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
O2 C19 C18 112.1(10) . . ?
O2 C19 H19A 109.2 . . ?
C18 C19 H19A 109.2 . . ?
O2 C19 H19B 109.2 . . ?
C18 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
O2 C20 C21 115.1(10) . . ?
O2 C20 C25 124.8(10) . . ?
C21 C20 C25 120.1(11) . . ?
C20 C21 C22 119.4(10) . . ?
C20 C21 C26 120.4(10) . . ?
C22 C21 C26 120.2(9) . . ?
C23 C22 C21 121.4(11) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 118.4(12) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 120.9(12) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C20 119.8(11) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
N3 C26 C21 112.8(8) . . ?
N3 C26 H26A 109.0 . . ?
C21 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C21 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C28 C27 C32 123.2(10) . . ?
C28 C27 N3 105.3(9) . . ?
C32 C27 N3 131.5(10) . . ?
C27 C28 N4 107.8(10) . . ?
C27 C28 C29 121.8(11) . . ?
N4 C28 C29 130.5(10) . . ?
C30 C29 C28 115.0(11) . . ?
C30 C29 H29 122.5 . . ?
C28 C29 H29 122.5 . . ?
C29 C30 C31 123.5(12) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C32 C31 C30 119.8(12) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 116.7(11) . . ?
C31 C32 H32 121.7 . . ?
C27 C32 H32 121.7 . . ?
N4 C33 N3 107.0(9) . . ?
N4 C33 Hg2 127.1(8) . . ?
N3 C33 Hg2 125.9(8) . . ?
N4 C34 C35 114.3(9) . . ?
N4 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
N4 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 109.0(10) . . ?
C34 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
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 O3 Hg2 144.2(5) . . ?
O3 S1 C37 105.8(6) . . ?
O3 S1 C38 106.1(6) . . ?
C37 S1 C38 98.6(7) . . ?
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 . . ?

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
I4 Hg1 I2 Hg2 -149.44(3) . . . . ?
I1 Hg1 I2 Hg2 -24.46(4) . . . . ?
I3 Hg1 I2 Hg2 89.34(4) . . . . ?
C7 Hg2 I2 Hg1 -79.4(3) . . . . ?
C33 Hg2 I2 Hg1 97.4(3) . . . . ?
O3 Hg2 I2 Hg1 -164.7(2) . . . . ?
C7 N1 C1 C2 -176.3(11) . . . . ?
C8 N1 C1 C2 0.2(18) . . . . ?
C7 N1 C1 C6 1.0(12) . . . . ?
C8 N1 C1 C6 177.5(9) . . . . ?
N1 C1 C2 C3 176.7(11) . . . . ?
C6 C1 C2 C3 -0.3(15) . . . . ?
C1 C2 C3 C4 0.4(15) . . . . ?
C2 C3 C4 C5 -1.9(16) . . . . ?
C3 C4 C5 C6 3.1(16) . . . . ?
C4 C5 C6 C1 -3.0(16) . . . . ?
C4 C5 C6 N2 -178.3(10) . . . . ?
N1 C1 C6 C5 -176.0(10) . . . . ?
C2 C1 C6 C5 1.7(16) . . . . ?
N1 C1 C6 N2 0.4(11) . . . . ?
C2 C1 C6 N2 178.1(9) . . . . ?
C7 N2 C6 C5 174.2(11) . . . . ?
C11 N2 C6 C5 -5.3(17) . . . . ?
C7 N2 C6 C1 -1.7(11) . . . . ?
C11 N2 C6 C1 178.9(9) . . . . ?
C6 N2 C7 N1 2.3(11) . . . . ?
C11 N2 C7 N1 -178.3(9) . . . . ?
C6 N2 C7 Hg2 -171.5(7) . . . . ?
C11 N2 C7 Hg2 7.9(15) . . . . ?
C1 N1 C7 N2 -2.1(12) . . . . ?
C8 N1 C7 N2 -178.3(9) . . . . ?
C1 N1 C7 Hg2 171.9(7) . . . . ?
C8 N1 C7 Hg2 -4.4(15) . . . . ?
C33 Hg2 C7 N2 -110(2) . . . . ?
O3 Hg2 C7 N2 128.9(9) . . . . ?
I2 Hg2 C7 N2 50.7(9) . . . . ?
C33 Hg2 C7 N1 77(3) . . . . ?
O3 Hg2 C7 N1 -43.9(9) . . . . ?
I2 Hg2 C7 N1 -122.1(8) . . . . ?
C7 N1 C8 C9 -112.3(12) . . . . ?
C1 N1 C8 C9 71.8(13) . . . . ?
N1 C8 C9 C10 -170.0(10) . . . . ?
C7 N2 C11 C12 118.3(11) . . . . ?
C6 N2 C11 C12 -62.4(13) . . . . ?
N2 C11 C12 C17 118.2(11) . . . . ?
N2 C11 C12 C13 -65.6(13) . . . . ?
C17 C12 C13 O1 175.8(10) . . . . ?
C11 C12 C13 O1 -0.5(14) . . . . ?
C17 C12 C13 C14 -4.2(16) . . . . ?
C11 C12 C13 C14 179.5(10) . . . . ?
C18 O1 C13 C12 -167.7(9) . . . . ?
C18 O1 C13 C14 12.3(15) . . . . ?
C12 C13 C14 C15 2.6(17) . . . . ?
O1 C13 C14 C15 -177.4(10) . . . . ?
C13 C14 C15 C16 0.5(17) . . . . ?
C14 C15 C16 C17 -1.8(17) . . . . ?
C13 C12 C17 C16 2.8(18) . . . . ?
C11 C12 C17 C16 179.1(11) . . . . ?
C15 C16 C17 C12 0.2(18) . . . . ?
C13 O1 C18 C19 167.9(10) . . . . ?
C20 O2 C19 C18 -72.7(13) . . . . ?
O1 C18 C19 O2 -59.8(12) . . . . ?
C19 O2 C20 C21 171.8(10) . . . . ?
C19 O2 C20 C25 -10.9(16) . . . . ?
O2 C20 C21 C22 177.0(9) . . . . ?
C25 C20 C21 C22 -0.4(15) . . . . ?
O2 C20 C21 C26 -4.7(14) . . . . ?
C25 C20 C21 C26 177.9(9) . . . . ?
C20 C21 C22 C23 1.2(16) . . . . ?
C26 C21 C22 C23 -177.1(10) . . . . ?
C21 C22 C23 C24 -0.6(17) . . . . ?
C22 C23 C24 C25 -0.7(17) . . . . ?
C23 C24 C25 C20 1.5(17) . . . . ?
O2 C20 C25 C24 -178.1(10) . . . . ?
C21 C20 C25 C24 -1.0(16) . . . . ?
C33 N3 C26 C21 -111.7(11) . . . . ?
C27 N3 C26 C21 66.0(12) . . . . ?
C20 C21 C26 N3 69.9(12) . . . . ?
C22 C21 C26 N3 -111.8(11) . . . . ?
C33 N3 C27 C28 1.1(12) . . . . ?
C26 N3 C27 C28 -176.9(9) . . . . ?
C33 N3 C27 C32 -179.3(11) . . . . ?
C26 N3 C27 C32 2.8(17) . . . . ?
C32 C27 C28 N4 179.3(9) . . . . ?
N3 C27 C28 N4 -1.0(12) . . . . ?
C32 C27 C28 C29 -1.4(17) . . . . ?
N3 C27 C28 C29 178.3(10) . . . . ?
C33 N4 C28 C27 0.7(12) . . . . ?
C34 N4 C28 C27 -177.8(10) . . . . ?
C33 N4 C28 C29 -178.6(12) . . . . ?
C34 N4 C28 C29 3.0(19) . . . . ?
C27 C28 C29 C30 1.1(16) . . . . ?
N4 C28 C29 C30 -179.7(11) . . . . ?
C28 C29 C30 C31 0.3(17) . . . . ?
C29 C30 C31 C32 -1.5(19) . . . . ?
C30 C31 C32 C27 1.2(17) . . . . ?
C28 C27 C32 C31 0.2(16) . . . . ?
N3 C27 C32 C31 -179.4(11) . . . . ?
C28 N4 C33 N3 0.0(12) . . . . ?
C34 N4 C33 N3 178.5(9) . . . . ?
C28 N4 C33 Hg2 -179.2(8) . . . . ?
C34 N4 C33 Hg2 -0.8(16) . . . . ?
C27 N3 C33 N4 -0.7(12) . . . . ?
C26 N3 C33 N4 177.3(9) . . . . ?
C27 N3 C33 Hg2 178.6(7) . . . . ?
C26 N3 C33 Hg2 -3.4(14) . . . . ?
C7 Hg2 C33 N4 -83(3) . . . . ?
O3 Hg2 C33 N4 37.3(10) . . . . ?
I2 Hg2 C33 N4 116.3(9) . . . . ?
C7 Hg2 C33 N3 98(3) . . . . ?
O3 Hg2 C33 N3 -141.9(9) . . . . ?
I2 Hg2 C33 N3 -62.8(9) . . . . ?
C33 N4 C34 C35 89.8(13) . . . . ?
C28 N4 C34 C35 -91.9(13) . . . . ?
N4 C34 C35 C36 -175.7(10) . . . . ?
C7 Hg2 O3 S1 -104.5(10) . . . . ?
C33 Hg2 O3 S1 83.6(10) . . . . ?
I2 Hg2 O3 S1 -9.3(9) . . . . ?
Hg2 O3 S1 C37 -63.3(11) . . . . ?
Hg2 O3 S1 C38 -167.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.057
_refine_diff_density_min         -2.211
_refine_diff_density_rms         0.229
####################################################################### 
# 
# 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_n100518b
_database_code_depnum_ccdc_archive 'CCDC 976657'
_audit_update_record             
;
2014-10-31 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 Ag Cr N4 O5.50'
_chemical_formula_weight         802.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cr Cr 0.3209 0.6236 '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   P21/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                   10.840(4)
_cell_length_b                   13.647(5)
_cell_length_c                   25.631(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.500(13)
_cell_angle_gamma                90.00
_cell_volume                     3702(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      27.84

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1652
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_T_max  0.8805
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17003
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6469
_reflns_number_gt                5400
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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. 8 restraints were used 
 while dealing with C8, C9, C10, C11, C8', C9', C10', C11' and N1. 
 The C-C and C-N distances were restrained to 1.54 Å and 1.47 Å, respectively. 
DFIX 1.54 0.01 C9 C10 C10 C11 C9' C10' C10' C11' C8 C9 C8' C9'
dfix 1.47 0.01 c8 n1 c8' n1
;

_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)+(0.0875P)²+4.0706P] 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         6469
_refine_ls_number_parameters     467
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1718
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.071
_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
Ag1 Ag 0.31128(3) 0.44300(3) 0.186468(13) 0.04253(17) Uani 1 1 d . . .
Cr1 Cr 0.09478(7) 0.97160(6) 0.06326(3) 0.0437(2) Uani 1 1 d . . .
N1 N 0.4432(3) 0.5118(3) 0.30103(15) 0.0439(9) Uani 1 1 d D . .
N2 N 0.2369(3) 0.5148(3) 0.29230(14) 0.0374(8) Uani 1 1 d . . .
N3 N 0.2141(3) 0.3209(3) 0.08216(14) 0.0345(8) Uani 1 1 d . . .
N4 N 0.4002(3) 0.3850(3) 0.08205(14) 0.0392(9) Uani 1 1 d . . .
O1 O 0.1168(3) 0.6177(3) 0.18513(12) 0.0451(8) Uani 1 1 d . . .
O2 O 0.0325(3) 0.4971(2) 0.09211(12) 0.0400(7) Uani 1 1 d . . .
O3 O 0.0197(5) 0.9055(5) 0.0988(2) 0.0984(18) Uani 1 1 d . . .
O4 O 0.1428(8) 1.0690(3) 0.0943(2) 0.117(3) Uani 1 1 d . . .
O5 O 0.2161(6) 0.9137(5) 0.0548(2) 0.1022(19) Uani 1 1 d . . .
O6 O -0.0092(11) 1.0265(7) 0.0084(3) 0.068(3) Uani 0.50 1 d P . .
C1 C 0.4212(5) 0.5392(4) 0.3515(2) 0.0472(12) Uani 1 1 d . A .
C2 C 0.2891(5) 0.5412(3) 0.34614(18) 0.0432(11) Uani 1 1 d . A .
C3 C 0.2332(6) 0.5622(4) 0.3897(2) 0.0567(15) Uani 1 1 d . . .
H3 H 0.1462 0.5635 0.3867 0.068 Uiso 1 1 calc R A .
C4 C 0.3200(8) 0.5809(5) 0.4383(2) 0.075(2) Uani 1 1 d . A .
H4 H 0.2880 0.5947 0.4684 0.090 Uiso 1 1 calc R . .
C5 C 0.4491(7) 0.5799(5) 0.4439(2) 0.078(2) Uani 1 1 d . . .
H5 H 0.5004 0.5928 0.4773 0.094 Uiso 1 1 calc R A .
C6 C 0.5057(7) 0.5599(4) 0.4006(2) 0.0660(17) Uani 1 1 d . A .
H6 H 0.5929 0.5603 0.4040 0.079 Uiso 1 1 calc R . .
C7 C 0.3319(4) 0.4951(4) 0.26578(16) 0.0404(10) Uani 1 1 d . A .
C8 C 0.5754(11) 0.4909(13) 0.2979(10) 0.050(3) Uani 0.476(8) 1 d PD A 1
H8A H 0.6316 0.5087 0.3314 0.060 Uiso 0.476(8) 1 calc PR A 1
H8B H 0.5976 0.5301 0.2697 0.060 Uiso 0.476(8) 1 calc PR A 1
C9 C 0.5917(13) 0.3832(11) 0.2866(6) 0.084(3) Uani 0.476(8) 1 d PD A 1
H9A H 0.5985 0.3816 0.2495 0.101 Uiso 0.476(8) 1 calc PR A 1
H9B H 0.6754 0.3674 0.3071 0.101 Uiso 0.476(8) 1 calc PR A 1
C10 C 0.5143(14) 0.2952(11) 0.2926(6) 0.086(3) Uani 0.476(8) 1 d PD A 1
H10A H 0.4802 0.2720 0.2565 0.104 Uiso 0.476(8) 1 calc PR A 1
H10B H 0.4428 0.3195 0.3059 0.104 Uiso 0.476(8) 1 calc PR A 1
C11 C 0.560(9) 0.2038(18) 0.3255(12) 0.105(7) Uani 0.476(8) 1 d PD A 1
H11A H 0.6427 0.1865 0.3211 0.158 Uiso 0.476(8) 1 calc PR A 1
H11B H 0.5026 0.1506 0.3136 0.158 Uiso 0.476(8) 1 calc PR A 1
H11C H 0.5624 0.2168 0.3625 0.158 Uiso 0.476(8) 1 calc PR A 1
C8' C 0.5621(11) 0.4830(13) 0.2852(8) 0.050(3) Uani 0.524(8) 1 d PD A 2
H8'1 H 0.6221 0.5366 0.2925 0.060 Uiso 0.524(8) 1 calc PR A 2
H8'2 H 0.5448 0.4698 0.2471 0.060 Uiso 0.524(8) 1 calc PR A 2
C9' C 0.6191(12) 0.3925(11) 0.3155(6) 0.084(3) Uani 0.524(8) 1 d PD A 2
H9'1 H 0.6782 0.3673 0.2954 0.101 Uiso 0.524(8) 1 calc PR A 2
H9'2 H 0.6702 0.4172 0.3487 0.101 Uiso 0.524(8) 1 calc PR A 2
C10' C 0.5549(13) 0.3049(10) 0.3309(6) 0.086(3) Uani 0.524(8) 1 d PD A 2
H10C H 0.4666 0.3231 0.3259 0.104 Uiso 0.524(8) 1 calc PR A 2
H10D H 0.5859 0.2983 0.3692 0.104 Uiso 0.524(8) 1 calc PR A 2
C11' C 0.555(8) 0.2014(16) 0.3086(11) 0.105(7) Uani 0.524(8) 1 d PD A 2
H11D H 0.5806 0.2034 0.2751 0.158 Uiso 0.524(8) 1 calc PR A 2
H11E H 0.4711 0.1745 0.3033 0.158 Uiso 0.524(8) 1 calc PR A 2
H11F H 0.6122 0.1612 0.3334 0.158 Uiso 0.524(8) 1 calc PR A 2
C12 C 0.1015(4) 0.4951(4) 0.27093(18) 0.0415(10) Uani 1 1 d . A .
H12A H 0.0701 0.4571 0.2973 0.050 Uiso 1 1 calc R . .
H12B H 0.0941 0.4543 0.2394 0.050 Uiso 1 1 calc R . .
C13 C 0.0149(4) 0.5843(4) 0.25594(18) 0.0392(10) Uani 1 1 d . . .
C14 C 0.0208(4) 0.6418(4) 0.21104(18) 0.0398(10) Uani 1 1 d . A .
C15 C -0.0666(5) 0.7182(4) 0.19438(19) 0.0472(11) Uani 1 1 d . . .
H15 H -0.0627 0.7562 0.1647 0.057 Uiso 1 1 calc R A .
C16 C -0.1608(5) 0.7354(4) 0.2241(2) 0.0515(13) Uani 1 1 d . A .
H16 H -0.2198 0.7849 0.2133 0.062 Uiso 1 1 calc R . .
C17 C -0.1666(4) 0.6804(4) 0.2687(2) 0.0526(13) Uani 1 1 d . . .
H17 H -0.2286 0.6933 0.2878 0.063 Uiso 1 1 calc R A .
C18 C -0.0792(4) 0.6052(4) 0.2852(2) 0.0470(12) Uani 1 1 d . A .
H18 H -0.0827 0.5688 0.3155 0.056 Uiso 1 1 calc R . .
C19 C 0.1081(5) 0.6516(4) 0.13073(17) 0.0436(11) Uani 1 1 d . . .
H19A H 0.1882 0.6400 0.1207 0.052 Uiso 1 1 calc R . .
H19B H 0.0928 0.7216 0.1292 0.052 Uiso 1 1 calc R . .
C20 C 0.0045(4) 0.6012(4) 0.09096(17) 0.0389(10) Uani 1 1 d . . .
H20A H -0.0764 0.6123 0.1003 0.047 Uiso 1 1 calc R . .
H20B H 0.0005 0.6272 0.0554 0.047 Uiso 1 1 calc R . .
C21 C -0.0510(4) 0.4385(3) 0.05769(18) 0.0338(10) Uani 1 1 d . . .
C22 C -0.0232(4) 0.3367(3) 0.06041(16) 0.0336(9) Uani 1 1 d . . .
C23 C -0.1072(4) 0.2719(4) 0.02830(18) 0.0406(10) Uani 1 1 d . . .
H23 H -0.0906 0.2050 0.0306 0.049 Uiso 1 1 calc R . .
C24 C -0.2151(4) 0.3060(4) -0.0070(2) 0.0458(11) Uani 1 1 d . . .
H24 H -0.2699 0.2622 -0.0282 0.055 Uiso 1 1 calc R . .
C25 C -0.2399(4) 0.4051(4) -0.01026(19) 0.0457(11) Uani 1 1 d . . .
H25 H -0.3114 0.4277 -0.0341 0.055 Uiso 1 1 calc R . .
C26 C -0.1592(4) 0.4729(4) 0.02189(18) 0.0410(10) Uani 1 1 d . . .
H26 H -0.1773 0.5396 0.0194 0.049 Uiso 1 1 calc R . .
C27 C 0.0938(4) 0.2980(3) 0.09888(17) 0.0371(10) Uani 1 1 d . . .
H27A H 0.0972 0.3259 0.1340 0.045 Uiso 1 1 calc R . .
H27B H 0.0863 0.2275 0.1019 0.045 Uiso 1 1 calc R . .
C28 C 0.2494(4) 0.2862(3) 0.03559(17) 0.0360(10) Uani 1 1 d . . .
C29 C 0.3680(4) 0.3280(4) 0.03525(17) 0.0402(10) Uani 1 1 d . . .
C30 C 0.4301(5) 0.3090(5) -0.00710(19) 0.0532(14) Uani 1 1 d . . .
H30 H 0.5089 0.3358 -0.0072 0.064 Uiso 1 1 calc R . .
C31 C 0.3697(5) 0.2495(5) -0.0480(2) 0.0588(15) Uani 1 1 d . . .
H31 H 0.4067 0.2384 -0.0770 0.071 Uiso 1 1 calc R . .
C32 C 0.2536(5) 0.2052(4) -0.0470(2) 0.0529(13) Uani 1 1 d . . .
H32 H 0.2175 0.1630 -0.0746 0.064 Uiso 1 1 calc R . .
C33 C 0.1902(4) 0.2223(4) -0.00576(17) 0.0412(10) Uani 1 1 d . . .
H33 H 0.1128 0.1931 -0.0056 0.049 Uiso 1 1 calc R . .
C34 C 0.3061(4) 0.3804(4) 0.11081(17) 0.0390(10) Uani 1 1 d . . .
C35 C 0.5236(5) 0.4309(4) 0.1020(2) 0.0543(14) Uani 1 1 d . . .
H35A H 0.5149 0.4832 0.1266 0.065 Uiso 1 1 calc R . .
H35B H 0.5535 0.4594 0.0724 0.065 Uiso 1 1 calc R . .
C36 C 0.6219(5) 0.3549(5) 0.1311(2) 0.0603(15) Uani 1 1 d . . .
H36A H 0.5864 0.3204 0.1575 0.072 Uiso 1 1 calc R . .
H36B H 0.6376 0.3072 0.1053 0.072 Uiso 1 1 calc R . .
C37 C 0.7470(5) 0.4011(6) 0.1587(2) 0.0696(17) Uani 1 1 d . . .
H37A H 0.7839 0.4346 0.1324 0.083 Uiso 1 1 calc R . .
H37B H 0.7318 0.4493 0.1844 0.083 Uiso 1 1 calc R . .
C38 C 0.8392(6) 0.3246(7) 0.1872(3) 0.086(2) Uani 1 1 d . . .
H38A H 0.8106 0.3003 0.2177 0.129 Uiso 1 1 calc R . .
H38B H 0.9212 0.3537 0.1987 0.129 Uiso 1 1 calc R . .
H38C H 0.8441 0.2715 0.1632 0.129 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 C34 2.109(4) . ?
Ag1 C7 2.119(4) . ?
Cr1 O4 1.578(5) . ?
Cr1 O5 1.588(5) . ?
Cr1 O3 1.621(5) . ?
Cr1 O6 1.768(10) . ?
Cr1 O6 1.869(9) 3_575 ?
N1 C7 1.361(6) . ?
N1 C1 1.416(6) . ?
N1 C8 1.479(9) . ?
N1 C8' 1.485(9) . ?
N2 C7 1.378(6) . ?
N2 C2 1.420(6) . ?
N2 C12 1.476(6) . ?
N3 C34 1.370(6) . ?
N3 C28 1.412(5) . ?
N3 C27 1.492(5) . ?
N4 C34 1.383(5) . ?
N4 C29 1.408(6) . ?
N4 C35 1.466(6) . ?
O1 C14 1.390(5) . ?
O1 C19 1.453(5) . ?
O2 C21 1.376(5) . ?
O2 C20 1.452(6) . ?
O6 O6 0.886(16) 3_575 ?
O6 Cr1 1.870(9) 3_575 ?
C1 C2 1.409(8) . ?
C1 C6 1.415(7) . ?
C2 C3 1.411(7) . ?
C3 C4 1.412(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.517(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.492(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.527(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8' C9' 1.517(10) . ?
C8' H8'1 0.9700 . ?
C8' H8'2 0.9700 . ?
C9' C10' 1.479(9) . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C10' C11' 1.524(10) . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12 C13 1.535(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.406(7) . ?
C13 C18 1.419(7) . ?
C14 C15 1.411(7) . ?
C15 C16 1.420(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.509(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C26 1.404(6) . ?
C21 C22 1.421(6) . ?
C22 C23 1.401(7) . ?
C22 C27 1.523(6) . ?
C23 C24 1.395(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.411(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.408(6) . ?
C28 C33 1.414(7) . ?
C29 C30 1.420(6) . ?
C30 C31 1.375(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.400(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 C36 1.556(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.524(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.518(10) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
C34 Ag1 C7 173.90(17) . . ?
O4 Cr1 O5 107.1(4) . . ?
O4 Cr1 O3 109.7(3) . . ?
O5 Cr1 O3 109.4(3) . . ?
O4 Cr1 O6 97.4(4) . . ?
O5 Cr1 O6 120.4(4) . . ?
O3 Cr1 O6 111.8(5) . . ?
O4 Cr1 O6 121.5(4) . 3_575 ?
O5 Cr1 O6 97.0(4) . 3_575 ?
O3 Cr1 O6 110.9(5) . 3_575 ?
O6 Cr1 O6 28.0(5) . 3_575 ?
C7 N1 C1 110.5(4) . . ?
C7 N1 C8 131.4(9) . . ?
C1 N1 C8 117.2(10) . . ?
C7 N1 C8' 118.1(8) . . ?
C1 N1 C8' 130.3(8) . . ?
C8 N1 C8' 13.3(16) . . ?
C7 N2 C2 110.2(4) . . ?
C7 N2 C12 124.8(4) . . ?
C2 N2 C12 124.2(4) . . ?
C34 N3 C28 110.7(3) . . ?
C34 N3 C27 123.4(3) . . ?
C28 N3 C27 125.9(4) . . ?
C34 N4 C29 110.7(4) . . ?
C34 N4 C35 123.7(4) . . ?
C29 N4 C35 125.0(4) . . ?
C14 O1 C19 119.0(4) . . ?
C21 O2 C20 116.8(3) . . ?
O6 O6 Cr1 82.4(13) 3_575 . ?
O6 O6 Cr1 69.6(11) 3_575 3_575 ?
Cr1 O6 Cr1 152.0(5) . 3_575 ?
C2 C1 C6 122.1(5) . . ?
C2 C1 N1 106.5(4) . . ?
C6 C1 N1 131.3(5) . . ?
C1 C2 C3 121.9(5) . . ?
C1 C2 N2 105.9(4) . . ?
C3 C2 N2 132.2(5) . . ?
C2 C3 C4 114.6(6) . . ?
C2 C3 H3 122.7 . . ?
C4 C3 H3 122.7 . . ?
C5 C4 C3 124.0(6) . . ?
C5 C4 H4 118.0 . . ?
C3 C4 H4 118.0 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 115.6(6) . . ?
C5 C6 H6 122.2 . . ?
C1 C6 H6 122.2 . . ?
N1 C7 N2 106.9(4) . . ?
N1 C7 Ag1 125.9(3) . . ?
N2 C7 Ag1 127.1(3) . . ?
N1 C8 C9 110.6(11) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 132.0(13) . . ?
C10 C9 H9A 104.2 . . ?
C8 C9 H9A 104.2 . . ?
C10 C9 H9B 104.2 . . ?
C8 C9 H9B 104.2 . . ?
H9A C9 H9B 105.6 . . ?
C9 C10 C11 126(4) . . ?
C9 C10 H10A 105.7 . . ?
C11 C10 H10A 105.7 . . ?
C9 C10 H10B 105.7 . . ?
C11 C10 H10B 105.7 . . ?
H10A C10 H10B 106.2 . . ?
N1 C8' C9' 110.9(11) . . ?
N1 C8' H8'1 109.5 . . ?
C9' C8' H8'1 109.5 . . ?
N1 C8' H8'2 109.5 . . ?
C9' C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 108.0 . . ?
C10' C9' C8' 129.2(12) . . ?
C10' C9' H9'1 105.0 . . ?
C8' C9' H9'1 105.0 . . ?
C10' C9' H9'2 105.0 . . ?
C8' C9' H9'2 105.0 . . ?
H9'1 C9' H9'2 105.9 . . ?
C9' C10' C11' 128(3) . . ?
C9' C10' H10C 105.4 . . ?
C11' C10' H10C 105.4 . . ?
C9' C10' H10D 105.4 . . ?
C11' C10' H10D 105.4 . . ?
H10C C10' H10D 106.0 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
N2 C12 C13 116.9(4) . . ?
N2 C12 H12A 108.1 . . ?
C13 C12 H12A 108.1 . . ?
N2 C12 H12B 108.1 . . ?
C13 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C14 C13 C18 119.0(4) . . ?
C14 C13 C12 120.9(4) . . ?
C18 C13 C12 119.9(4) . . ?
O1 C14 C13 115.5(4) . . ?
O1 C14 C15 123.6(4) . . ?
C13 C14 C15 120.9(4) . . ?
C14 C15 C16 118.3(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C17 C16 C15 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
O1 C19 C20 112.8(4) . . ?
O1 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
O1 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O2 C20 C19 108.1(4) . . ?
O2 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O2 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O2 C21 C26 124.4(4) . . ?
O2 C21 C22 115.7(4) . . ?
C26 C21 C22 119.8(4) . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 C27 120.4(4) . . ?
C21 C22 C27 120.6(4) . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 119.1(5) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N3 C27 C22 113.5(3) . . ?
N3 C27 H27A 108.9 . . ?
C22 C27 H27A 108.9 . . ?
N3 C27 H27B 108.9 . . ?
C22 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 N3 106.5(4) . . ?
C29 C28 C33 120.8(4) . . ?
N3 C28 C33 132.7(4) . . ?
N4 C29 C28 106.1(4) . . ?
N4 C29 C30 132.9(4) . . ?
C28 C29 C30 121.0(4) . . ?
C31 C30 C29 117.8(5) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
C30 C31 C32 121.4(5) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 122.1(5) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C28 116.8(5) . . ?
C32 C33 H33 121.6 . . ?
C28 C33 H33 121.6 . . ?
N3 C34 N4 106.1(4) . . ?
N3 C34 Ag1 127.2(3) . . ?
N4 C34 Ag1 126.6(3) . . ?
N4 C35 C36 111.1(5) . . ?
N4 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
N4 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C35 113.3(6) . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C35 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 111.5(6) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
O4 Cr1 O6 O6 151.5(17) . . . 3_575 ?
O5 Cr1 O6 O6 36.7(19) . . . 3_575 ?
O3 Cr1 O6 O6 -93.8(17) . . . 3_575 ?
O4 Cr1 O6 Cr1 151.5(17) . . . 3_575 ?
O5 Cr1 O6 Cr1 36.7(19) . . . 3_575 ?
O3 Cr1 O6 Cr1 -93.8(17) . . . 3_575 ?
O6 Cr1 O6 Cr1 -0.001(3) 3_575 . . 3_575 ?
C7 N1 C1 C2 -1.3(6) . . . . ?
C8 N1 C1 C2 -171.8(9) . . . . ?
C8' N1 C1 C2 -169.2(10) . . . . ?
C7 N1 C1 C6 177.2(6) . . . . ?
C8 N1 C1 C6 6.8(12) . . . . ?
C8' N1 C1 C6 9.3(13) . . . . ?
C6 C1 C2 C3 -1.3(8) . . . . ?
N1 C1 C2 C3 177.4(5) . . . . ?
C6 C1 C2 N2 -178.7(5) . . . . ?
N1 C1 C2 N2 0.0(5) . . . . ?
C7 N2 C2 C1 1.3(5) . . . . ?
C12 N2 C2 C1 171.6(4) . . . . ?
C7 N2 C2 C3 -175.7(5) . . . . ?
C12 N2 C2 C3 -5.4(8) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
N2 C2 C3 C4 176.9(5) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
C3 C4 C5 C6 0.1(11) . . . . ?
C4 C5 C6 C1 -1.2(10) . . . . ?
C2 C1 C6 C5 1.7(8) . . . . ?
N1 C1 C6 C5 -176.6(6) . . . . ?
C1 N1 C7 N2 2.1(6) . . . . ?
C8 N1 C7 N2 170.8(11) . . . . ?
C8' N1 C7 N2 171.7(8) . . . . ?
C1 N1 C7 Ag1 -175.6(3) . . . . ?
C8 N1 C7 Ag1 -6.9(13) . . . . ?
C8' N1 C7 Ag1 -6.0(9) . . . . ?
C2 N2 C7 N1 -2.1(5) . . . . ?
C12 N2 C7 N1 -172.4(4) . . . . ?
C2 N2 C7 Ag1 175.5(3) . . . . ?
C12 N2 C7 Ag1 5.3(7) . . . . ?
C34 Ag1 C7 N1 43.5(19) . . . . ?
C34 Ag1 C7 N2 -133.7(16) . . . . ?
C7 N1 C8 C9 -55(2) . . . . ?
C1 N1 C8 C9 112.6(15) . . . . ?
C8' N1 C8 C9 -59(5) . . . . ?
N1 C8 C9 C10 -19(3) . . . . ?
C8 C9 C10 C11 -123(3) . . . . ?
C7 N1 C8' C9' -106.9(13) . . . . ?
C1 N1 C8' C9' 60.2(17) . . . . ?
C8 N1 C8' C9' 70(6) . . . . ?
N1 C8' C9' C10' 38(2) . . . . ?
C8' C9' C10' C11' 110(3) . . . . ?
C7 N2 C12 C13 -110.4(5) . . . . ?
C2 N2 C12 C13 80.7(6) . . . . ?
N2 C12 C13 C14 71.0(6) . . . . ?
N2 C12 C13 C18 -113.8(5) . . . . ?
C19 O1 C14 C13 161.7(4) . . . . ?
C19 O1 C14 C15 -18.1(6) . . . . ?
C18 C13 C14 O1 178.9(4) . . . . ?
C12 C13 C14 O1 -5.8(6) . . . . ?
C18 C13 C14 C15 -1.2(7) . . . . ?
C12 C13 C14 C15 174.1(4) . . . . ?
O1 C14 C15 C16 179.8(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C15 C16 C17 C18 -0.6(8) . . . . ?
C16 C17 C18 C13 -0.7(8) . . . . ?
C14 C13 C18 C17 1.6(7) . . . . ?
C12 C13 C18 C17 -173.7(4) . . . . ?
C14 O1 C19 C20 -69.5(5) . . . . ?
C21 O2 C20 C19 -179.1(3) . . . . ?
O1 C19 C20 O2 -61.3(5) . . . . ?
C20 O2 C21 C26 0.5(6) . . . . ?
C20 O2 C21 C22 -178.6(3) . . . . ?
O2 C21 C22 C23 177.1(3) . . . . ?
C26 C21 C22 C23 -2.1(6) . . . . ?
O2 C21 C22 C27 -1.0(6) . . . . ?
C26 C21 C22 C27 179.9(4) . . . . ?
C21 C22 C23 C24 1.6(6) . . . . ?
C27 C22 C23 C24 179.7(4) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C26 -0.8(7) . . . . ?
O2 C21 C26 C25 -178.0(4) . . . . ?
C22 C21 C26 C25 1.1(6) . . . . ?
C24 C25 C26 C21 0.3(7) . . . . ?
C34 N3 C27 C22 115.5(5) . . . . ?
C28 N3 C27 C22 -64.0(6) . . . . ?
C23 C22 C27 N3 109.1(4) . . . . ?
C21 C22 C27 N3 -72.8(5) . . . . ?
C34 N3 C28 C29 -1.1(5) . . . . ?
C27 N3 C28 C29 178.5(4) . . . . ?
C34 N3 C28 C33 178.4(5) . . . . ?
C27 N3 C28 C33 -2.0(7) . . . . ?
C34 N4 C29 C28 -0.4(5) . . . . ?
C35 N4 C29 C28 171.0(4) . . . . ?
C34 N4 C29 C30 179.6(5) . . . . ?
C35 N4 C29 C30 -9.0(8) . . . . ?
N3 C28 C29 N4 0.9(5) . . . . ?
C33 C28 C29 N4 -178.7(4) . . . . ?
N3 C28 C29 C30 -179.1(4) . . . . ?
C33 C28 C29 C30 1.3(7) . . . . ?
N4 C29 C30 C31 -179.1(5) . . . . ?
C28 C29 C30 C31 0.9(7) . . . . ?
C29 C30 C31 C32 -2.9(8) . . . . ?
C30 C31 C32 C33 2.9(9) . . . . ?
C31 C32 C33 C28 -0.6(7) . . . . ?
C29 C28 C33 C32 -1.5(7) . . . . ?
N3 C28 C33 C32 179.1(5) . . . . ?
C28 N3 C34 N4 0.8(5) . . . . ?
C27 N3 C34 N4 -178.8(4) . . . . ?
C28 N3 C34 Ag1 -174.6(3) . . . . ?
C27 N3 C34 Ag1 5.8(6) . . . . ?
C29 N4 C34 N3 -0.2(5) . . . . ?
C35 N4 C34 N3 -171.8(4) . . . . ?
C29 N4 C34 Ag1 175.2(3) . . . . ?
C35 N4 C34 Ag1 3.6(6) . . . . ?
C7 Ag1 C34 N3 107.5(17) . . . . ?
C7 Ag1 C34 N4 -67.0(19) . . . . ?
C34 N4 C35 C36 91.6(6) . . . . ?
C29 N4 C35 C36 -78.8(6) . . . . ?
N4 C35 C36 C37 -172.8(4) . . . . ?
C35 C36 C37 C38 179.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.790
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_n110610c
_database_code_depnum_ccdc_archive 'CCDC 976658'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H40 Cl2 Hg N6 O3'
_chemical_formula_weight         960.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)2(1)2

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

_cell_length_a                   14.5037(6)
_cell_length_b                   14.5037(6)
_cell_length_c                   18.1126(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3810.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    4.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_T_max  0.6093
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19292
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3337
_reflns_number_gt                3203
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0245P)²+1.2312P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(6)
_refine_ls_number_reflns         3337
_refine_ls_number_parameters     250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.027751(9) 0.027751(9) 0.0000 0.01880(7) Uani 1 2 d S . .
Cl1 Cl 0.01495(8) -0.14402(6) 0.06546(5) 0.0301(2) Uani 1 1 d . . .
O1 O 0.2305(2) 0.1163(2) 0.07083(14) 0.0345(7) Uani 1 1 d . . .
O2 O 0.8138(2) 0.8138(2) 0.0000 0.084(2) Uani 1 2 d S . .
H2 H 0.8625 0.8082 0.0257 0.126 Uiso 1 1 d R . .
N1 N -0.0567(2) 0.1580(2) 0.11867(15) 0.0188(7) Uani 1 1 d . . .
N2 N 0.05889(19) 0.0814(2) 0.16347(15) 0.0172(7) Uani 1 1 d . . .
N3 N -0.0462(3) 0.3348(2) 0.06150(18) 0.0340(9) Uani 1 1 d . . .
C1 C -0.1064(3) 0.2782(3) 0.0299(2) 0.0205(8) Uani 1 1 d . . .
C3 C -0.0300(3) 0.4151(3) 0.0269(2) 0.0360(11) Uani 1 1 d . . .
H3 H 0.0125 0.4566 0.0490 0.043 Uiso 1 1 calc R . .
C4 C -0.0705(3) 0.4410(3) -0.0376(2) 0.0327(11) Uani 1 1 d . . .
H4 H -0.0559 0.4982 -0.0604 0.039 Uiso 1 1 calc R . .
C5 C -0.1330(4) 0.3816(3) -0.0684(2) 0.0393(12) Uani 1 1 d . . .
H5 H -0.1640 0.3978 -0.1127 0.047 Uiso 1 1 calc R . .
C6 C -0.1504(3) 0.2986(3) -0.0351(2) 0.0323(10) Uani 1 1 d . . .
H6 H -0.1923 0.2560 -0.0567 0.039 Uiso 1 1 calc R . .
C7 C -0.1293(3) 0.1907(3) 0.0700(2) 0.0219(8) Uani 1 1 d . . .
H7A H -0.1859 0.2008 0.0995 0.026 Uiso 1 1 calc R . .
H7B H -0.1430 0.1421 0.0332 0.026 Uiso 1 1 calc R . .
C8 C -0.0466(3) 0.1872(3) 0.19194(19) 0.0190(8) Uani 1 1 d . . .
C9 C 0.0273(3) 0.1375(3) 0.22051(18) 0.0186(7) Uani 1 1 d . . .
C10 C 0.0548(3) 0.1477(3) 0.2941(2) 0.0264(10) Uani 1 1 d . . .
H10 H 0.1038 0.1127 0.3146 0.032 Uiso 1 1 calc R . .
C11 C 0.0063(3) 0.2116(3) 0.3351(2) 0.0312(10) Uani 1 1 d . . .
H11 H 0.0232 0.2213 0.3852 0.037 Uiso 1 1 calc R . .
C12 C -0.0659(3) 0.2620(3) 0.3059(2) 0.0296(10) Uani 1 1 d . . .
H12 H -0.0967 0.3056 0.3363 0.035 Uiso 1 1 calc R . .
C13 C -0.0949(3) 0.2506(3) 0.2331(2) 0.0260(9) Uani 1 1 d . . .
H13 H -0.1450 0.2846 0.2131 0.031 Uiso 1 1 calc R . .
C14 C 0.0068(2) 0.0946(2) 0.10258(18) 0.0167(8) Uani 1 1 d . . .
C15 C 0.1344(3) 0.0140(3) 0.1711(2) 0.0217(8) Uani 1 1 d . . .
H15A H 0.1408 -0.0204 0.1242 0.026 Uiso 1 1 calc R . .
H15B H 0.1179 -0.0308 0.2101 0.026 Uiso 1 1 calc R . .
C16 C 0.2261(3) 0.0572(3) 0.1902(2) 0.0199(8) Uani 1 1 d . . .
C17 C 0.2735(3) 0.1097(3) 0.1386(2) 0.0239(9) Uani 1 1 d . . .
C18 C 0.3576(3) 0.1489(3) 0.1562(2) 0.0294(9) Uani 1 1 d . . .
H18 H 0.3898 0.1849 0.1208 0.035 Uiso 1 1 calc R . .
C19 C 0.3944(3) 0.1351(3) 0.2255(3) 0.0322(11) Uani 1 1 d . . .
H19 H 0.4515 0.1632 0.2381 0.039 Uiso 1 1 calc R . .
C20 C 0.3495(3) 0.0811(3) 0.2770(2) 0.0303(10) Uani 1 1 d . . .
H20 H 0.3763 0.0703 0.3241 0.036 Uiso 1 1 calc R . .
C21 C 0.2651(3) 0.0431(3) 0.2591(2) 0.0263(9) Uani 1 1 d . . .
H21 H 0.2334 0.0067 0.2945 0.032 Uiso 1 1 calc R . .
C22 C 0.2760(3) 0.1558(3) 0.0095(2) 0.0337(10) Uani 1 1 d . . .
H22A H 0.2563 0.1231 -0.0358 0.040 Uiso 1 1 calc R . .
H22B H 0.3432 0.1463 0.0152 0.040 Uiso 1 1 calc R . .
C23 C 0.2575(3) 0.2575(3) 0.0000 0.0414(15) Uani 1 2 d S . .
H23A H 0.2805 0.2913 0.0438 0.050 Uiso 0.50 1 calc PR . .
H23B H 0.2913 0.2805 -0.0438 0.050 Uiso 0.50 1 calc PR . .


_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 C14 2.117(3) 7 ?
Hg1 C14 2.117(3) . ?
Hg1 Cl1 2.7653(9) 7 ?
Hg1 Cl1 2.7653(9) . ?
O1 C17 1.380(5) . ?
O1 C22 1.413(5) . ?
O2 H2 0.8503 . ?
N1 C14 1.334(4) . ?
N1 C8 1.400(4) . ?
N1 C7 1.454(5) . ?
N2 C14 1.350(4) . ?
N2 C9 1.393(5) . ?
N2 C15 1.474(5) . ?
N3 C1 1.329(5) . ?
N3 C3 1.342(5) . ?
C1 C6 1.372(5) . ?
C1 C7 1.499(5) . ?
C3 C4 1.361(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.375(5) . ?
C8 C9 1.392(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.510(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.385(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.382(6) . ?
C18 C19 1.380(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.509(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C22 1.509(6) 7 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?

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
C14 Hg1 C14 154.31(18) 7 . ?
C14 Hg1 Cl1 91.52(9) 7 7 ?
C14 Hg1 Cl1 106.13(10) . 7 ?
C14 Hg1 Cl1 106.13(10) 7 . ?
C14 Hg1 Cl1 91.52(9) . . ?
Cl1 Hg1 Cl1 93.60(5) 7 . ?
C17 O1 C22 121.1(3) . . ?
C14 N1 C8 110.1(3) . . ?
C14 N1 C7 126.4(3) . . ?
C8 N1 C7 123.5(3) . . ?
C14 N2 C9 109.8(3) . . ?
C14 N2 C15 125.9(3) . . ?
C9 N2 C15 124.2(3) . . ?
C1 N3 C3 116.7(3) . . ?
N3 C1 C6 122.8(4) . . ?
N3 C1 C7 117.4(3) . . ?
C6 C1 C7 119.7(4) . . ?
N3 C3 C4 124.4(4) . . ?
N3 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
N1 C7 C1 114.1(3) . . ?
N1 C7 H7A 108.7 . . ?
C1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C13 C8 C9 122.5(3) . . ?
C13 C8 N1 131.5(4) . . ?
C9 C8 N1 106.0(3) . . ?
C8 C9 N2 106.3(3) . . ?
C8 C9 C10 121.3(4) . . ?
N2 C9 C10 132.5(4) . . ?
C11 C10 C9 116.0(4) . . ?
C11 C10 H10 122.0 . . ?
C9 C10 H10 122.0 . . ?
C10 C11 C12 122.3(4) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C13 121.9(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C12 116.0(4) . . ?
C8 C13 H13 122.0 . . ?
C12 C13 H13 122.0 . . ?
N1 C14 N2 107.8(3) . . ?
N1 C14 Hg1 127.3(2) . . ?
N2 C14 Hg1 124.9(2) . . ?
N2 C15 C16 113.7(3) . . ?
N2 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
N2 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C21 C16 C17 119.0(4) . . ?
C21 C16 C15 120.3(3) . . ?
C17 C16 C15 120.7(3) . . ?
O1 C17 C18 125.1(4) . . ?
O1 C17 C16 114.4(3) . . ?
C18 C17 C16 120.5(4) . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
O1 C22 C23 113.8(3) . . ?
O1 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
O1 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 C22 111.1(5) 7 . ?
C22 C23 H23A 109.4 7 . ?
C22 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 7 . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?

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
C3 N3 C1 C6 0.4(6) . . . . ?
C3 N3 C1 C7 -176.5(4) . . . . ?
C1 N3 C3 C4 -0.5(7) . . . . ?
N3 C3 C4 C5 1.2(7) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C4 C5 C6 C1 1.8(7) . . . . ?
N3 C1 C6 C5 -1.1(7) . . . . ?
C7 C1 C6 C5 175.8(4) . . . . ?
C14 N1 C7 C1 -96.4(4) . . . . ?
C8 N1 C7 C1 86.6(4) . . . . ?
N3 C1 C7 N1 -26.6(5) . . . . ?
C6 C1 C7 N1 156.3(3) . . . . ?
C14 N1 C8 C13 179.9(4) . . . . ?
C7 N1 C8 C13 -2.7(6) . . . . ?
C14 N1 C8 C9 -0.1(4) . . . . ?
C7 N1 C8 C9 177.3(3) . . . . ?
C13 C8 C9 N2 -179.6(3) . . . . ?
N1 C8 C9 N2 0.4(4) . . . . ?
C13 C8 C9 C10 2.0(6) . . . . ?
N1 C8 C9 C10 -178.0(4) . . . . ?
C14 N2 C9 C8 -0.6(4) . . . . ?
C15 N2 C9 C8 -177.2(3) . . . . ?
C14 N2 C9 C10 177.6(4) . . . . ?
C15 N2 C9 C10 1.0(6) . . . . ?
C8 C9 C10 C11 -2.1(6) . . . . ?
N2 C9 C10 C11 180.0(4) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C9 C8 C13 C12 -0.5(6) . . . . ?
N1 C8 C13 C12 179.5(4) . . . . ?
C11 C12 C13 C8 -0.8(6) . . . . ?
C8 N1 C14 N2 -0.2(4) . . . . ?
C7 N1 C14 N2 -177.6(3) . . . . ?
C8 N1 C14 Hg1 -178.4(3) . . . . ?
C7 N1 C14 Hg1 4.2(5) . . . . ?
C9 N2 C14 N1 0.5(4) . . . . ?
C15 N2 C14 N1 177.0(3) . . . . ?
C9 N2 C14 Hg1 178.8(2) . . . . ?
C15 N2 C14 Hg1 -4.7(5) . . . . ?
C14 Hg1 C14 N1 100.0(3) 7 . . . ?
Cl1 Hg1 C14 N1 -31.6(3) 7 . . . ?
Cl1 Hg1 C14 N1 -125.8(3) . . . . ?
C14 Hg1 C14 N2 -77.9(3) 7 . . . ?
Cl1 Hg1 C14 N2 150.4(3) 7 . . . ?
Cl1 Hg1 C14 N2 56.3(3) . . . . ?
C14 N2 C15 C16 121.3(4) . . . . ?
C9 N2 C15 C16 -62.7(4) . . . . ?
N2 C15 C16 C21 111.0(4) . . . . ?
N2 C15 C16 C17 -70.4(5) . . . . ?
C22 O1 C17 C18 7.9(6) . . . . ?
C22 O1 C17 C16 -170.7(4) . . . . ?
C21 C16 C17 O1 177.4(4) . . . . ?
C15 C16 C17 O1 -1.2(5) . . . . ?
C21 C16 C17 C18 -1.2(6) . . . . ?
C15 C16 C17 C18 -179.8(4) . . . . ?
O1 C17 C18 C19 -178.3(4) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 1.5(6) . . . . ?
C18 C19 C20 C21 -2.1(6) . . . . ?
C19 C20 C21 C16 1.0(6) . . . . ?
C17 C16 C21 C20 0.6(6) . . . . ?
C15 C16 C21 C20 179.2(4) . . . . ?
C17 O1 C22 C23 -93.0(5) . . . . ?
O1 C22 C23 C22 -59.0(3) . . . 7 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_n101015a
_database_code_depnum_ccdc_archive 'CCDC 976659'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 Cl4 Hg2 N4 O2'
_chemical_formula_weight         1129.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.4527(6)
_cell_length_b                   20.9738(11)
_cell_length_c                   15.9974(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6210(10)
_cell_angle_gamma                90.00
_cell_volume                     3788.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.33

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    8.417
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.3650
_exptl_absorpt_correction_T_max  0.4316
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19043
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6678
_reflns_number_gt                6012
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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)+(0.0331P)²+7.2588P] 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         6678
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0695
_refine_ls_wR_factor_gt          0.0628
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.578760(17) 0.175678(8) 0.332913(11) 0.01889(7) Uani 1 1 d . . .
Hg2 Hg 0.651009(19) 0.340400(9) 0.273426(12) 0.02594(7) Uani 1 1 d . . .
Cl1 Cl 0.62526(13) 0.30325(7) 0.12806(8) 0.0327(3) Uani 1 1 d . . .
Cl2 Cl 0.45993(12) 0.29635(6) 0.31855(8) 0.0267(3) Uani 1 1 d . . .
Cl3 Cl 0.69546(15) 0.44601(6) 0.32478(9) 0.0408(4) Uani 1 1 d . . .
Cl4 Cl 0.78563(11) 0.25913(5) 0.36210(8) 0.0250(3) Uani 1 1 d . . .
O1 O 0.3371(3) 0.07576(16) 0.2462(2) 0.0267(8) Uani 1 1 d . . .
O2 O 0.7058(3) 0.03492(15) 0.4211(2) 0.0234(8) Uani 1 1 d . . .
N1 N 0.6665(4) 0.12232(18) 0.1773(2) 0.0185(9) Uani 1 1 d . . .
N2 N 0.4808(4) 0.15031(18) 0.1425(2) 0.0202(9) Uani 1 1 d . . .
N3 N 0.6706(4) 0.15757(18) 0.5241(2) 0.0182(9) Uani 1 1 d . . .
N4 N 0.4812(4) 0.17662(17) 0.5008(3) 0.0195(9) Uani 1 1 d . . .
C1 C 0.9902(5) 0.1636(3) 0.2479(3) 0.0308(13) Uani 1 1 d . . .
H1A H 0.9829 0.1795 0.3031 0.046 Uiso 1 1 calc R . .
H1B H 1.0433 0.1904 0.2233 0.046 Uiso 1 1 calc R . .
H1C H 1.0206 0.1209 0.2528 0.046 Uiso 1 1 calc R . .
C2 C 0.8705(5) 0.1638(2) 0.1923(3) 0.0233(11) Uani 1 1 d . . .
H2A H 0.8794 0.1529 0.1348 0.028 Uiso 1 1 calc R . .
H2B H 0.8367 0.2062 0.1916 0.028 Uiso 1 1 calc R . .
C3 C 0.7868(5) 0.1165(2) 0.2235(3) 0.0226(11) Uani 1 1 d . . .
H3A H 0.8152 0.0735 0.2170 0.027 Uiso 1 1 calc R . .
H3B H 0.7865 0.1237 0.2834 0.027 Uiso 1 1 calc R . .
C4 C 0.6304(5) 0.1032(2) 0.0936(3) 0.0223(11) Uani 1 1 d . . .
C5 C 0.5127(5) 0.1214(2) 0.0712(3) 0.0207(11) Uani 1 1 d . . .
C6 C 0.4485(5) 0.1074(2) -0.0090(3) 0.0269(12) Uani 1 1 d . . .
H6 H 0.3696 0.1192 -0.0246 0.032 Uiso 1 1 calc R . .
C7 C 0.5087(5) 0.0752(3) -0.0636(3) 0.0297(12) Uani 1 1 d . . .
H7 H 0.4690 0.0652 -0.1175 0.036 Uiso 1 1 calc R . .
C8 C 0.6272(5) 0.0569(3) -0.0411(3) 0.0309(13) Uani 1 1 d . . .
H8 H 0.6637 0.0348 -0.0801 0.037 Uiso 1 1 calc R . .
C9 C 0.6907(5) 0.0709(2) 0.0374(3) 0.0257(11) Uani 1 1 d . . .
H9 H 0.7699 0.0595 0.0523 0.031 Uiso 1 1 calc R . .
C10 C 0.5741(4) 0.1507(2) 0.2056(3) 0.0189(10) Uani 1 1 d . . .
C11 C 0.3653(5) 0.1799(2) 0.1447(3) 0.0238(11) Uani 1 1 d . . .
H11A H 0.3540 0.2146 0.1040 0.029 Uiso 1 1 calc R . .
H11B H 0.3659 0.1981 0.2005 0.029 Uiso 1 1 calc R . .
C12 C 0.2623(4) 0.1348(2) 0.1253(3) 0.0228(11) Uani 1 1 d . . .
C13 C 0.2487(5) 0.0831(2) 0.1772(3) 0.0254(11) Uani 1 1 d . . .
C14 C 0.1521(5) 0.0429(3) 0.1586(3) 0.0292(12) Uani 1 1 d . . .
H14 H 0.1440 0.0084 0.1937 0.035 Uiso 1 1 calc R . .
C15 C 0.0672(5) 0.0540(3) 0.0874(3) 0.0350(14) Uani 1 1 d . . .
H15 H 0.0025 0.0269 0.0747 0.042 Uiso 1 1 calc R . .
C16 C 0.0786(5) 0.1048(3) 0.0357(4) 0.0366(14) Uani 1 1 d . . .
H16 H 0.0218 0.1123 -0.0120 0.044 Uiso 1 1 calc R . .
C17 C 0.1750(5) 0.1449(3) 0.0549(3) 0.0321(13) Uani 1 1 d . . .
H17 H 0.1818 0.1796 0.0198 0.038 Uiso 1 1 calc R . .
C18 C 0.3290(5) 0.0219(3) 0.2999(3) 0.0300(12) Uani 1 1 d . . .
H18A H 0.3127 -0.0164 0.2659 0.036 Uiso 1 1 calc R . .
H18B H 0.2649 0.0280 0.3318 0.036 Uiso 1 1 calc R . .
C19 C 0.4444(5) 0.0148(2) 0.3596(3) 0.0275(12) Uani 1 1 d . . .
H19A H 0.4367 -0.0189 0.4000 0.033 Uiso 1 1 calc R . .
H19B H 0.4616 0.0541 0.3911 0.033 Uiso 1 1 calc R . .
C20 C 0.5471(5) -0.0008(2) 0.3137(3) 0.0253(11) Uani 1 1 d . . .
H20A H 0.5234 -0.0353 0.2741 0.030 Uiso 1 1 calc R . .
H20B H 0.5634 0.0362 0.2811 0.030 Uiso 1 1 calc R . .
C21 C 0.6598(5) -0.0199(2) 0.3716(3) 0.0279(12) Uani 1 1 d . . .
H21A H 0.6435 -0.0541 0.4089 0.033 Uiso 1 1 calc R . .
H21B H 0.7176 -0.0350 0.3384 0.033 Uiso 1 1 calc R . .
C22 C 0.7935(4) 0.0228(2) 0.4889(3) 0.0209(10) Uani 1 1 d . . .
C23 C 0.8328(4) 0.0760(2) 0.5388(3) 0.0215(11) Uani 1 1 d . . .
C24 C 0.9207(5) 0.0664(2) 0.6094(3) 0.0253(11) Uani 1 1 d . . .
H24 H 0.9484 0.1011 0.6432 0.030 Uiso 1 1 calc R . .
C25 C 0.9679(5) 0.0064(3) 0.6305(3) 0.0276(12) Uani 1 1 d . . .
H25 H 1.0240 0.0007 0.6791 0.033 Uiso 1 1 calc R . .
C26 C 0.9303(5) -0.0446(3) 0.5782(3) 0.0285(12) Uani 1 1 d . . .
H26 H 0.9634 -0.0847 0.5905 0.034 Uiso 1 1 calc R . .
C27 C 0.8441(5) -0.0364(2) 0.5080(3) 0.0240(11) Uani 1 1 d . . .
H27 H 0.8197 -0.0710 0.4731 0.029 Uiso 1 1 calc R . .
C28 C 0.7937(4) 0.1427(2) 0.5121(3) 0.0218(11) Uani 1 1 d . . .
H28A H 0.8473 0.1729 0.5444 0.026 Uiso 1 1 calc R . .
H28B H 0.7995 0.1482 0.4527 0.026 Uiso 1 1 calc R . .
C29 C 0.6362(5) 0.1596(2) 0.6040(3) 0.0188(10) Uani 1 1 d . . .
C30 C 0.5152(5) 0.1710(2) 0.5893(3) 0.0197(11) Uani 1 1 d . . .
C31 C 0.4502(5) 0.1745(2) 0.6552(3) 0.0244(11) Uani 1 1 d . . .
H31 H 0.3688 0.1813 0.6452 0.029 Uiso 1 1 calc R . .
C32 C 0.5129(5) 0.1673(2) 0.7360(3) 0.0284(12) Uani 1 1 d . . .
H32 H 0.4727 0.1696 0.7819 0.034 Uiso 1 1 calc R . .
C33 C 0.6349(5) 0.1566(2) 0.7510(3) 0.0297(13) Uani 1 1 d . . .
H33 H 0.6739 0.1519 0.8065 0.036 Uiso 1 1 calc R . .
C34 C 0.6993(5) 0.1528(2) 0.6852(3) 0.0255(11) Uani 1 1 d . . .
H34 H 0.7807 0.1460 0.6951 0.031 Uiso 1 1 calc R . .
C35 C 0.5783(4) 0.1691(2) 0.4637(3) 0.0183(10) Uani 1 1 d . . .
C36 C 0.3589(5) 0.1848(2) 0.4578(3) 0.0229(11) Uani 1 1 d . . .
H36A H 0.3112 0.1504 0.4747 0.027 Uiso 1 1 calc R . .
H36B H 0.3570 0.1814 0.3972 0.027 Uiso 1 1 calc R . .
C37 C 0.3028(5) 0.2483(2) 0.4765(3) 0.0266(12) Uani 1 1 d . . .
H37A H 0.3064 0.2532 0.5372 0.032 Uiso 1 1 calc R . .
H37B H 0.3462 0.2832 0.4564 0.032 Uiso 1 1 calc R . .
C38 C 0.1739(5) 0.2497(3) 0.4321(3) 0.0318(13) Uani 1 1 d . . .
H38A H 0.1706 0.2423 0.3725 0.048 Uiso 1 1 calc R . .
H38B H 0.1401 0.2906 0.4405 0.048 Uiso 1 1 calc R . .
H38C H 0.1301 0.2170 0.4553 0.048 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
Hg1 C10 2.096(5) . ?
Hg1 C35 2.098(5) . ?
Hg1 Cl2 2.8647(12) . ?
Hg1 Cl4 2.9198(12) . ?
Hg2 Cl3 2.3876(13) . ?
Hg2 Cl1 2.4234(13) . ?
Hg2 Cl4 2.5619(12) . ?
Hg2 Cl2 2.5868(13) . ?
O1 C13 1.377(6) . ?
O1 C18 1.432(6) . ?
O2 C22 1.374(6) . ?
O2 C21 1.444(6) . ?
N1 C10 1.356(6) . ?
N1 C4 1.392(6) . ?
N1 C3 1.456(6) . ?
N2 C10 1.341(6) . ?
N2 C5 1.393(6) . ?
N2 C11 1.467(6) . ?
N3 C35 1.329(6) . ?
N3 C29 1.399(6) . ?
N3 C28 1.488(6) . ?
N4 C35 1.354(6) . ?
N4 C30 1.409(6) . ?
N4 C36 1.465(6) . ?
C1 C2 1.504(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.520(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.389(7) . ?
C4 C9 1.398(7) . ?
C5 C6 1.400(7) . ?
C6 C7 1.377(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 C12 1.504(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.390(7) . ?
C12 C17 1.392(7) . ?
C13 C14 1.384(7) . ?
C14 C15 1.388(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.503(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.523(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.511(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.382(7) . ?
C22 C23 1.403(7) . ?
C23 C24 1.396(7) . ?
C23 C28 1.508(7) . ?
C24 C25 1.389(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.385(7) . ?
C29 C30 1.388(7) . ?
C30 C31 1.389(7) . ?
C31 C32 1.379(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C36 C37 1.528(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.528(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
C10 Hg1 C35 161.72(17) . . ?
C10 Hg1 Cl2 102.01(13) . . ?
C35 Hg1 Cl2 93.28(13) . . ?
C10 Hg1 Cl4 101.15(13) . . ?
C35 Hg1 Cl4 90.97(13) . . ?
Cl2 Hg1 Cl4 81.09(4) . . ?
Cl3 Hg2 Cl1 127.82(5) . . ?
Cl3 Hg2 Cl4 110.65(5) . . ?
Cl1 Hg2 Cl4 106.43(4) . . ?
Cl3 Hg2 Cl2 112.15(5) . . ?
Cl1 Hg2 Cl2 100.37(4) . . ?
Cl4 Hg2 Cl2 93.83(4) . . ?
Hg2 Cl2 Hg1 85.71(4) . . ?
Hg2 Cl4 Hg1 85.02(4) . . ?
C13 O1 C18 117.2(4) . . ?
C22 O2 C21 115.9(4) . . ?
C10 N1 C4 108.9(4) . . ?
C10 N1 C3 126.3(4) . . ?
C4 N1 C3 124.6(4) . . ?
C10 N2 C5 109.5(4) . . ?
C10 N2 C11 126.0(4) . . ?
C5 N2 C11 124.4(4) . . ?
C35 N3 C29 110.3(4) . . ?
C35 N3 C28 126.9(4) . . ?
C29 N3 C28 122.8(4) . . ?
C35 N4 C30 108.8(4) . . ?
C35 N4 C36 126.8(4) . . ?
C30 N4 C36 124.3(4) . . ?
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 . . ?
C1 C2 C3 111.5(4) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C2 111.9(4) . . ?
N1 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 N1 106.7(4) . . ?
C5 C4 C9 122.0(5) . . ?
N1 C4 C9 131.2(5) . . ?
C4 C5 N2 106.6(4) . . ?
C4 C5 C6 121.1(5) . . ?
N2 C5 C6 132.2(5) . . ?
C7 C6 C5 116.2(5) . . ?
C7 C6 H6 121.9 . . ?
C5 C6 H6 121.9 . . ?
C6 C7 C8 122.6(5) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 116.7(5) . . ?
C8 C9 H9 121.7 . . ?
C4 C9 H9 121.7 . . ?
N2 C10 N1 108.3(4) . . ?
N2 C10 Hg1 128.3(4) . . ?
N1 C10 Hg1 122.6(3) . . ?
N2 C11 C12 114.1(4) . . ?
N2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C17 117.7(5) . . ?
C13 C12 C11 122.0(5) . . ?
C17 C12 C11 120.2(5) . . ?
O1 C13 C14 124.0(5) . . ?
O1 C13 C12 115.2(5) . . ?
C14 C13 C12 120.8(5) . . ?
C13 C14 C15 119.9(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.6(6) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C12 121.8(5) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
O1 C18 C19 108.7(4) . . ?
O1 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
O1 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 C20 112.5(4) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 114.2(4) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O2 C21 C20 108.7(4) . . ?
O2 C21 H21A 109.9 . . ?
C20 C21 H21A 109.9 . . ?
O2 C21 H21B 109.9 . . ?
C20 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
O2 C22 C27 124.4(4) . . ?
O2 C22 C23 115.1(4) . . ?
C27 C22 C23 120.5(5) . . ?
C24 C23 C22 117.7(5) . . ?
C24 C23 C28 120.2(4) . . ?
C22 C23 C28 121.7(4) . . ?
C25 C24 C23 121.7(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
N3 C28 C23 113.6(4) . . ?
N3 C28 H28A 108.8 . . ?
C23 C28 H28A 108.8 . . ?
N3 C28 H28B 108.8 . . ?
C23 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C34 C29 C30 121.7(5) . . ?
C34 C29 N3 132.2(5) . . ?
C30 C29 N3 106.0(4) . . ?
C29 C30 C31 121.9(5) . . ?
C29 C30 N4 106.5(4) . . ?
C31 C30 N4 131.6(5) . . ?
C32 C31 C30 116.4(5) . . ?
C32 C31 H31 121.8 . . ?
C30 C31 H31 121.8 . . ?
C31 C32 C33 121.8(5) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 121.7(5) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C29 116.5(5) . . ?
C33 C34 H34 121.7 . . ?
C29 C34 H34 121.7 . . ?
N3 C35 N4 108.3(4) . . ?
N3 C35 Hg1 127.0(4) . . ?
N4 C35 Hg1 124.7(4) . . ?
N4 C36 C37 114.3(4) . . ?
N4 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
N4 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 109.3(4) . . ?
C38 C37 H37A 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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
Cl3 Hg2 Cl2 Hg1 -144.20(4) . . . . ?
Cl1 Hg2 Cl2 Hg1 77.42(4) . . . . ?
Cl4 Hg2 Cl2 Hg1 -30.07(4) . . . . ?
C10 Hg1 Cl2 Hg2 -73.24(14) . . . . ?
C35 Hg1 Cl2 Hg2 116.83(13) . . . . ?
Cl4 Hg1 Cl2 Hg2 26.36(3) . . . . ?
Cl3 Hg2 Cl4 Hg1 144.88(5) . . . . ?
Cl1 Hg2 Cl4 Hg1 -72.52(4) . . . . ?
Cl2 Hg2 Cl4 Hg1 29.47(4) . . . . ?
C10 Hg1 Cl4 Hg2 73.92(13) . . . . ?
C35 Hg1 Cl4 Hg2 -119.83(13) . . . . ?
Cl2 Hg1 Cl4 Hg2 -26.66(3) . . . . ?
C10 N1 C3 C2 -103.3(5) . . . . ?
C4 N1 C3 C2 71.8(6) . . . . ?
C1 C2 C3 N1 172.3(4) . . . . ?
C10 N1 C4 C5 0.5(5) . . . . ?
C3 N1 C4 C5 -175.3(4) . . . . ?
C10 N1 C4 C9 -178.3(5) . . . . ?
C3 N1 C4 C9 5.9(8) . . . . ?
N1 C4 C5 N2 -0.8(5) . . . . ?
C9 C4 C5 N2 178.2(4) . . . . ?
N1 C4 C5 C6 -178.2(4) . . . . ?
C9 C4 C5 C6 0.8(7) . . . . ?
C10 N2 C5 C4 0.7(5) . . . . ?
C11 N2 C5 C4 176.2(4) . . . . ?
C10 N2 C5 C6 177.7(5) . . . . ?
C11 N2 C5 C6 -6.8(8) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
N2 C5 C6 C7 -176.9(5) . . . . ?
C5 C6 C7 C8 0.2(8) . . . . ?
C6 C7 C8 C9 -0.6(8) . . . . ?
C7 C8 C9 C4 1.1(8) . . . . ?
C5 C4 C9 C8 -1.2(7) . . . . ?
N1 C4 C9 C8 177.5(5) . . . . ?
C5 N2 C10 N1 -0.4(5) . . . . ?
C11 N2 C10 N1 -175.8(4) . . . . ?
C5 N2 C10 Hg1 -170.9(3) . . . . ?
C11 N2 C10 Hg1 13.6(7) . . . . ?
C4 N1 C10 N2 -0.1(5) . . . . ?
C3 N1 C10 N2 175.7(4) . . . . ?
C4 N1 C10 Hg1 171.1(3) . . . . ?
C3 N1 C10 Hg1 -13.1(6) . . . . ?
C35 Hg1 C10 N2 96.0(7) . . . . ?
Cl2 Hg1 C10 N2 -50.1(4) . . . . ?
Cl4 Hg1 C10 N2 -133.3(4) . . . . ?
C35 Hg1 C10 N1 -73.3(7) . . . . ?
Cl2 Hg1 C10 N1 140.5(3) . . . . ?
Cl4 Hg1 C10 N1 57.4(4) . . . . ?
C10 N2 C11 C12 -124.5(5) . . . . ?
C5 N2 C11 C12 60.7(6) . . . . ?
N2 C11 C12 C13 63.9(6) . . . . ?
N2 C11 C12 C17 -117.8(5) . . . . ?
C18 O1 C13 C14 1.9(7) . . . . ?
C18 O1 C13 C12 -177.9(4) . . . . ?
C17 C12 C13 O1 -179.5(4) . . . . ?
C11 C12 C13 O1 -1.2(7) . . . . ?
C17 C12 C13 C14 0.7(7) . . . . ?
C11 C12 C13 C14 179.0(5) . . . . ?
O1 C13 C14 C15 -179.9(5) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
C14 C15 C16 C17 0.0(8) . . . . ?
C15 C16 C17 C12 0.6(8) . . . . ?
C13 C12 C17 C16 -0.9(8) . . . . ?
C11 C12 C17 C16 -179.3(5) . . . . ?
C13 O1 C18 C19 168.3(4) . . . . ?
O1 C18 C19 C20 -64.6(6) . . . . ?
C18 C19 C20 C21 -169.6(4) . . . . ?
C22 O2 C21 C20 167.0(4) . . . . ?
C19 C20 C21 O2 -67.8(5) . . . . ?
C21 O2 C22 C27 4.7(7) . . . . ?
C21 O2 C22 C23 -176.8(4) . . . . ?
O2 C22 C23 C24 179.0(4) . . . . ?
C27 C22 C23 C24 -2.3(7) . . . . ?
O2 C22 C23 C28 -8.5(7) . . . . ?
C27 C22 C23 C28 170.1(4) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C28 C23 C24 C25 -172.9(5) . . . . ?
C23 C24 C25 C26 2.7(8) . . . . ?
C24 C25 C26 C27 -2.4(8) . . . . ?
C25 C26 C27 C22 -0.3(8) . . . . ?
O2 C22 C27 C26 -178.8(4) . . . . ?
C23 C22 C27 C26 2.7(7) . . . . ?
C35 N3 C28 C23 -114.0(5) . . . . ?
C29 N3 C28 C23 64.4(6) . . . . ?
C24 C23 C28 N3 -111.9(5) . . . . ?
C22 C23 C28 N3 75.9(6) . . . . ?
C35 N3 C29 C34 -177.7(5) . . . . ?
C28 N3 C29 C34 3.6(8) . . . . ?
C35 N3 C29 C30 2.1(5) . . . . ?
C28 N3 C29 C30 -176.5(4) . . . . ?
C34 C29 C30 C31 -1.8(7) . . . . ?
N3 C29 C30 C31 178.4(4) . . . . ?
C34 C29 C30 N4 178.8(4) . . . . ?
N3 C29 C30 N4 -1.1(5) . . . . ?
C35 N4 C30 C29 -0.3(5) . . . . ?
C36 N4 C30 C29 176.0(4) . . . . ?
C35 N4 C30 C31 -179.6(5) . . . . ?
C36 N4 C30 C31 -3.4(7) . . . . ?
C29 C30 C31 C32 1.3(7) . . . . ?
N4 C30 C31 C32 -179.4(5) . . . . ?
C30 C31 C32 C33 -0.5(7) . . . . ?
C31 C32 C33 C34 0.1(8) . . . . ?
C32 C33 C34 C29 -0.5(7) . . . . ?
C30 C29 C34 C33 1.3(7) . . . . ?
N3 C29 C34 C33 -178.9(5) . . . . ?
C29 N3 C35 N4 -2.3(5) . . . . ?
C28 N3 C35 N4 176.3(4) . . . . ?
C29 N3 C35 Hg1 177.4(3) . . . . ?
C28 N3 C35 Hg1 -4.0(7) . . . . ?
C30 N4 C35 N3 1.6(5) . . . . ?
C36 N4 C35 N3 -174.6(4) . . . . ?
C30 N4 C35 Hg1 -178.1(3) . . . . ?
C36 N4 C35 Hg1 5.7(6) . . . . ?
C10 Hg1 C35 N3 84.7(7) . . . . ?
Cl2 Hg1 C35 N3 -128.3(4) . . . . ?
Cl4 Hg1 C35 N3 -47.2(4) . . . . ?
C10 Hg1 C35 N4 -95.7(7) . . . . ?
Cl2 Hg1 C35 N4 51.3(4) . . . . ?
Cl4 Hg1 C35 N4 132.4(4) . . . . ?
C35 N4 C36 C37 -118.0(5) . . . . ?
C30 N4 C36 C37 66.5(6) . . . . ?
N4 C36 C37 C38 -177.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.199
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.135
