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

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

data_n130705a
_database_code_depnum_ccdc_archive 'CCDC 1012248'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H41 Br3 Hg1.50 N4 O5.50 S1.50'
_chemical_formula_weight         1266.48

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.7929(11)
_cell_length_b                   17.7444(12)
_cell_length_c                   28.2638(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5220(10)
_cell_angle_gamma                90.00
_cell_volume                     8846.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9195
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      26.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4864
_exptl_absorpt_coefficient_mu    8.035
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.3257
_exptl_absorpt_correction_T_max  0.3787
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44964
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25.01
_reflns_number_total             15577
_reflns_number_gt                10942
_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. 
The unit cell contains 12 DMSO molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON.
;

_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)+(0.0454P)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_number_reflns         15577
_refine_ls_number_parameters     899
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.338121(17) 0.00137(2) 0.889617(11) 0.02195(10) Uani 1 1 d . . .
Hg2 Hg 0.093682(19) 0.40252(2) 0.716487(12) 0.03018(11) Uani 1 1 d . . .
Hg3 Hg 0.256805(19) 0.20157(2) 0.962697(11) 0.02417(10) Uani 1 1 d . . .
N1 N 0.2237(4) 0.0610(5) 0.8051(3) 0.033(2) Uani 1 1 d . . .
N2 N 0.1725(4) -0.0240(5) 0.8449(2) 0.0274(19) Uani 1 1 d . . .
N3 N 0.5109(4) -0.0136(4) 0.9070(2) 0.0190(17) Uani 1 1 d . . .
N4 N 0.4630(4) -0.0719(4) 0.9623(2) 0.0169(16) Uani 1 1 d . . .
N5 N 0.1286(4) 0.1779(5) 0.8796(3) 0.032(2) Uani 1 1 d . . .
N6 N 0.2038(4) 0.2629(5) 0.8613(3) 0.032(2) Uani 1 1 d . . .
N7 N 0.3759(4) 0.2517(4) 1.0465(3) 0.033(2) Uani 1 1 d D B .
N8 N 0.2875(4) 0.1861(4) 1.0726(2) 0.0266(19) Uani 1 1 d . . .
O1 O 0.4842(3) -0.0824(3) 0.81528(19) 0.0227(14) Uani 1 1 d . . .
O2 O 0.3419(3) -0.1187(4) 0.8069(2) 0.0363(17) Uani 1 1 d . . .
O3 O 0.3996(4) -0.3858(4) 0.7343(3) 0.064(3) Uani 1 1 d . . .
O4 O 0.2243(3) -0.1722(4) 0.8389(2) 0.0318(16) Uani 1 1 d . . .
O5 O 0.2022(4) 0.3976(4) 0.9128(2) 0.0357(17) Uani 1 1 d . . .
O6 O 0.1592(5) 0.3279(4) 0.9836(3) 0.062(2) Uani 1 1 d . . .
O7 O 0.0571(6) 0.5876(5) 1.0480(3) 0.081(3) Uani 1 1 d . . .
O8 O 0.1524(3) 0.2671(4) 1.06450(19) 0.0314(16) Uani 1 1 d . . .
Br1 Br 0.02566(5) 0.27093(6) 0.71639(3) 0.0371(3) Uani 1 1 d . . .
Br4 Br 0.39342(5) 0.16353(5) 0.90614(3) 0.0273(2) Uani 1 1 d . . .
Br5 Br 0.04746(5) 0.47508(6) 0.78676(3) 0.0350(3) Uani 1 1 d . . .
Br6 Br 0.05727(5) 0.47315(6) 0.63613(3) 0.0371(3) Uani 1 1 d . . .
Br7 Br 0.25701(5) 0.03234(5) 0.97548(3) 0.0239(2) Uani 1 1 d . . .
Br8 Br 0.23996(5) 0.37921(7) 0.72823(4) 0.0477(3) Uani 1 1 d . . .
C1 C 0.2996(5) 0.0885(6) 0.7423(4) 0.041(3) Uani 1 1 d . . .
C2 C 0.3474(6) 0.0287(7) 0.7415(5) 0.059(3) Uani 1 1 d . . .
H2 H 0.3677 0.0051 0.7706 0.071 Uiso 1 1 calc R . .
C3 C 0.3669(8) 0.0015(9) 0.6974(6) 0.093(5) Uani 1 1 d . . .
H3 H 0.3992 -0.0410 0.6967 0.112 Uiso 1 1 calc R . .
C4 C 0.3387(9) 0.0373(10) 0.6562(5) 0.086(5) Uani 1 1 d . . .
H4 H 0.3523 0.0197 0.6267 0.103 Uiso 1 1 calc R . .
C5 C 0.2904(7) 0.0990(9) 0.6563(4) 0.067(4) Uani 1 1 d . . .
H5 H 0.2711 0.1231 0.6272 0.080 Uiso 1 1 calc R . .
C6 C 0.2708(6) 0.1250(6) 0.6994(3) 0.045(3) Uani 1 1 d . . .
H6 H 0.2381 0.1673 0.7000 0.054 Uiso 1 1 calc R . .
C7 C 0.2774(5) 0.1132(6) 0.7886(3) 0.039(3) Uani 1 1 d . . .
H7A H 0.3231 0.1165 0.8126 0.047 Uiso 1 1 calc R . .
H7B H 0.2544 0.1640 0.7850 0.047 Uiso 1 1 calc R . .
C8 C 0.1507(5) 0.0499(7) 0.7825(4) 0.043(3) Uani 1 1 d . . .
H8 H 0.1273 0.0753 0.7549 0.052 Uiso 1 1 calc R . .
C9 C 0.1196(5) -0.0033(7) 0.8071(3) 0.040(3) Uani 1 1 d . . .
H9 H 0.0700 -0.0233 0.7998 0.048 Uiso 1 1 calc R . .
C10 C 0.2375(5) 0.0148(5) 0.8430(3) 0.028(2) Uani 1 1 d . . .
C11 C 0.1584(5) -0.0829(6) 0.8791(3) 0.035(3) Uani 1 1 d . . .
H11A H 0.1104 -0.0718 0.8919 0.042 Uiso 1 1 calc R . .
H11B H 0.1998 -0.0824 0.9061 0.042 Uiso 1 1 calc R . .
C12 C 0.1535(5) -0.1605(6) 0.8565(3) 0.032(2) Uani 1 1 d . . .
H12A H 0.1453 -0.1994 0.8804 0.038 Uiso 1 1 calc R . .
H12B H 0.1111 -0.1628 0.8301 0.038 Uiso 1 1 calc R . .
C13 C 0.2342(5) -0.2379(6) 0.8156(3) 0.026(2) Uani 1 1 d . . .
C14 C 0.1813(5) -0.2949(6) 0.8106(3) 0.034(2) Uani 1 1 d . . .
H14 H 0.1336 -0.2878 0.8216 0.040 Uiso 1 1 calc R . .
C15 C 0.1973(5) -0.3614(6) 0.7900(3) 0.034(2) Uani 1 1 d . . .
H15 H 0.1600 -0.4001 0.7871 0.041 Uiso 1 1 calc R . .
C16 C 0.2641(5) -0.3747(6) 0.7734(3) 0.035(2) Uani 1 1 d . . .
H16 H 0.2749 -0.4223 0.7605 0.042 Uiso 1 1 calc R . .
C17 C 0.3175(5) -0.3149(6) 0.7759(3) 0.034(2) Uani 1 1 d . . .
C18 C 0.3885(5) -0.3286(6) 0.7556(4) 0.036(3) Uani 1 1 d . . .
C19 C 0.4491(5) -0.2700(5) 0.7629(3) 0.027(2) Uani 1 1 d . . .
C20 C 0.5188(5) -0.2843(7) 0.7467(4) 0.048(3) Uani 1 1 d . . .
H20 H 0.5275 -0.3315 0.7325 0.058 Uiso 1 1 calc R . .
C21 C 0.5748(5) -0.2302(6) 0.7513(3) 0.039(3) Uani 1 1 d . . .
H21 H 0.6213 -0.2392 0.7391 0.047 Uiso 1 1 calc R . .
C22 C 0.5630(5) -0.1624(6) 0.7738(3) 0.030(2) Uani 1 1 d . . .
H22 H 0.6023 -0.1259 0.7773 0.036 Uiso 1 1 calc R . .
C23 C 0.4964(5) -0.1467(5) 0.7912(3) 0.022(2) Uani 1 1 d . . .
C24 C 0.4362(4) -0.1998(5) 0.7842(3) 0.021(2) Uani 1 1 d . . .
C25 C 0.3590(5) -0.1840(5) 0.7975(3) 0.026(2) Uani 1 1 d . . .
C26 C 0.3036(4) -0.2471(5) 0.7962(3) 0.024(2) Uani 1 1 d . . .
C27 C 0.5466(4) -0.0303(5) 0.8268(3) 0.022(2) Uani 1 1 d . . .
H27A H 0.5577 -0.0035 0.7978 0.026 Uiso 1 1 calc R . .
H27B H 0.5927 -0.0574 0.8409 0.026 Uiso 1 1 calc R . .
C28 C 0.5214(5) 0.0244(5) 0.8622(3) 0.025(2) Uani 1 1 d . . .
H28A H 0.5598 0.0647 0.8687 0.031 Uiso 1 1 calc R . .
H28B H 0.4731 0.0481 0.8484 0.031 Uiso 1 1 calc R . .
C29 C 0.5708(5) -0.0428(5) 0.9384(3) 0.023(2) Uani 1 1 d . . .
H29 H 0.6232 -0.0379 0.9357 0.027 Uiso 1 1 calc R . .
C30 C 0.5405(5) -0.0793(5) 0.9730(3) 0.025(2) Uani 1 1 d . . .
H30 H 0.5671 -0.1050 0.9995 0.030 Uiso 1 1 calc R . .
C31 C 0.4450(4) -0.0314(5) 0.9225(3) 0.019(2) Uani 1 1 d U . .
C32 C 0.4096(5) -0.1075(5) 0.9899(3) 0.030(2) Uani 1 1 d . . .
H32A H 0.3695 -0.0708 0.9950 0.036 Uiso 1 1 calc R . .
H32B H 0.4364 -0.1215 1.0216 0.036 Uiso 1 1 calc R . .
C33 C 0.3733(5) -0.1764(6) 0.9664(3) 0.034(2) Uani 1 1 d . . .
C34 C 0.3995(6) -0.2133(6) 0.9286(4) 0.043(3) Uani 1 1 d . . .
H34 H 0.4400 -0.1912 0.9146 0.051 Uiso 1 1 calc R . .
C35 C 0.3699(7) -0.2800(7) 0.9103(4) 0.058(4) Uani 1 1 d . . .
H35 H 0.3913 -0.3060 0.8859 0.070 Uiso 1 1 calc R . .
C36 C 0.3066(10) -0.3082(8) 0.9294(5) 0.092(6) Uani 1 1 d . . .
H36 H 0.2833 -0.3532 0.9164 0.111 Uiso 1 1 calc R . .
C37 C 0.2767(10) -0.2726(11) 0.9665(6) 0.124(8) Uani 1 1 d . . .
H37 H 0.2342 -0.2933 0.9790 0.149 Uiso 1 1 calc R . .
C38 C 0.3096(8) -0.2072(8) 0.9849(5) 0.083(5) Uani 1 1 d . . .
H38 H 0.2895 -0.1824 1.0102 0.100 Uiso 1 1 calc R . .
C39 C 0.0519(5) 0.1448(6) 0.9431(3) 0.032(2) Uani 1 1 d . . .
C40 C 0.0210(6) 0.2145(7) 0.9438(4) 0.053(3) Uani 1 1 d . . .
H40 H 0.0260 0.2482 0.9183 0.064 Uiso 1 1 calc R . .
C41 C -0.0177(8) 0.2382(7) 0.9807(5) 0.073(4) Uani 1 1 d . . .
H41 H -0.0385 0.2876 0.9801 0.088 Uiso 1 1 calc R . .
C42 C -0.0266(7) 0.1897(8) 1.0191(4) 0.057(3) Uani 1 1 d . . .
H42 H -0.0528 0.2050 1.0447 0.069 Uiso 1 1 calc R . .
C43 C 0.0034(7) 0.1224(8) 1.0176(4) 0.053(3) Uani 1 1 d . . .
H43 H -0.0018 0.0881 1.0428 0.064 Uiso 1 1 calc R . .
C44 C 0.0412(6) 0.0997(6) 0.9817(4) 0.048(3) Uani 1 1 d . . .
H44 H 0.0616 0.0502 0.9830 0.057 Uiso 1 1 calc R . .
C45 C 0.0904(5) 0.1182(6) 0.9044(3) 0.035(3) Uani 1 1 d . . .
H45A H 0.0531 0.0924 0.8808 0.042 Uiso 1 1 calc R . .
H45B H 0.1287 0.0804 0.9172 0.042 Uiso 1 1 calc R . .
C46 C 0.1011(6) 0.2050(7) 0.8341(4) 0.045(3) Uani 1 1 d . . .
H46 H 0.0564 0.1889 0.8145 0.054 Uiso 1 1 calc R . .
C47 C 0.1497(6) 0.2576(6) 0.8235(3) 0.043(3) Uani 1 1 d . . .
H47 H 0.1467 0.2860 0.7948 0.051 Uiso 1 1 calc R . .
C48 C 0.1919(5) 0.2126(5) 0.8966(3) 0.023(2) Uani 1 1 d . . .
C49 C 0.2674(6) 0.3191(6) 0.8641(3) 0.038(3) Uani 1 1 d . . .
H49A H 0.2924 0.3160 0.8349 0.046 Uiso 1 1 calc R . .
H49B H 0.3056 0.3076 0.8919 0.046 Uiso 1 1 calc R . .
C50 C 0.2356(5) 0.3990(6) 0.8691(3) 0.034(2) Uani 1 1 d . . .
H50A H 0.2766 0.4369 0.8708 0.040 Uiso 1 1 calc R . .
H50B H 0.1969 0.4111 0.8417 0.040 Uiso 1 1 calc R . .
C51 C 0.1704(5) 0.4610(6) 0.9278(3) 0.029(2) Uani 1 1 d . . .
C52 C 0.1664(6) 0.5267(6) 0.9009(3) 0.036(3) Uani 1 1 d . . .
H52 H 0.1847 0.5271 0.8708 0.043 Uiso 1 1 calc R . .
C53 C 0.1361(7) 0.5908(6) 0.9176(4) 0.049(3) Uani 1 1 d . . .
H53 H 0.1333 0.6354 0.8989 0.059 Uiso 1 1 calc R . .
C54 C 0.1102(7) 0.5909(6) 0.9605(4) 0.049(3) Uani 1 1 d . . .
H54 H 0.0902 0.6358 0.9722 0.059 Uiso 1 1 calc R . .
C55 C 0.1128(6) 0.5263(6) 0.9867(3) 0.033(2) Uani 1 1 d . . .
C56 C 0.0827(6) 0.5286(7) 1.0340(4) 0.044(3) Uani 1 1 d . . .
C57 C 0.0839(5) 0.4588(6) 1.0634(3) 0.034(2) Uani 1 1 d . . .
C58 C 0.0536(6) 0.4615(6) 1.1071(4) 0.042(3) Uani 1 1 d . . .
H58 H 0.0329 0.5071 1.1173 0.050 Uiso 1 1 calc R . .
C59 C 0.0542(5) 0.3991(6) 1.1342(3) 0.035(3) Uani 1 1 d . . .
H59 H 0.0331 0.4006 1.1634 0.042 Uiso 1 1 calc R . .
C60 C 0.0847(5) 0.3339(6) 1.1201(3) 0.033(2) Uani 1 1 d . . .
H60 H 0.0841 0.2904 1.1397 0.040 Uiso 1 1 calc R . .
C61 C 0.1169(5) 0.3289(6) 1.0781(3) 0.028(2) Uani 1 1 d . . .
C62 C 0.1151(5) 0.3930(5) 1.0475(3) 0.026(2) Uani 1 1 d . . .
C63 C 0.1423(6) 0.3893(6) 0.9993(3) 0.034(3) Uani 1 1 d . . .
C64 C 0.1423(5) 0.4602(5) 0.9714(3) 0.024(2) Uani 1 1 d . . .
C65 C 0.1600(6) 0.2051(5) 1.0975(3) 0.036(3) Uani 1 1 d . . .
H65A H 0.1104 0.1811 1.0995 0.043 Uiso 1 1 calc R . .
H65B H 0.1821 0.2220 1.1297 0.043 Uiso 1 1 calc R . .
C66 C 0.2142(5) 0.1504(6) 1.0760(3) 0.036(3) Uani 1 1 d . . .
H66A H 0.2220 0.1049 1.0962 0.043 Uiso 1 1 calc R . .
H66B H 0.1909 0.1346 1.0438 0.043 Uiso 1 1 calc R . .
C67 C 0.3377(6) 0.2084(6) 1.1118(3) 0.045(3) Uani 1 1 d . . .
H67 H 0.3338 0.1974 1.1443 0.054 Uiso 1 1 calc R . .
C68 C 0.3933(6) 0.2488(6) 1.0951(3) 0.041(3) Uani 1 1 d . . .
H68 H 0.4362 0.2709 1.1135 0.049 Uiso 1 1 calc R . .
C69 C 0.3116(5) 0.2143(5) 1.0325(3) 0.025(2) Uani 1 1 d . . .
C70 C 0.4165(5) 0.2951(5) 1.0148(3) 0.046(3) Uani 1 1 d D . .
H70A H 0.3983 0.2813 0.9814 0.055 Uiso 1 1 calc R A 1
H70B H 0.4712 0.2828 1.0211 0.055 Uiso 1 1 calc R A 1
C71 C 0.4059(4) 0.3782(4) 1.0214(3) 0.064(4) Uani 0.527(8) 1 d PGD B 1
C72 C 0.3395(4) 0.4143(5) 1.0022(4) 0.065(6) Uani 0.527(8) 1 d PGD B 1
H72 H 0.3002 0.3866 0.9840 0.078 Uiso 0.527(8) 1 calc PR B 1
C73 C 0.3306(5) 0.4910(5) 1.0098(4) 0.084(7) Uani 0.527(8) 1 d PG B 1
H73 H 0.2852 0.5157 0.9967 0.101 Uiso 0.527(8) 1 calc PR B 1
C74 C 0.3880(7) 0.5316(5) 1.0365(4) 0.110(10) Uani 0.527(8) 1 d PG B 1
H74 H 0.3819 0.5840 1.0417 0.132 Uiso 0.527(8) 1 calc PR B 1
C75 C 0.4544(6) 0.4955(6) 1.0557(5) 0.136(12) Uani 0.527(8) 1 d PG B 1
H75 H 0.4937 0.5232 1.0739 0.164 Uiso 0.527(8) 1 calc PR B 1
C76 C 0.4634(5) 0.4188(6) 1.0481(4) 0.119(10) Uani 0.527(8) 1 d PGD B 1
H76 H 0.5088 0.3941 1.0612 0.142 Uiso 0.527(8) 1 calc PR B 1
C71' C 0.3981(4) 0.3745(4) 1.0090(3) 0.064(4) Uani 0.473(8) 1 d PGD B 2
C72' C 0.3430(5) 0.4056(5) 1.0337(4) 0.065(6) Uani 0.473(8) 1 d PGD B 2
H72' H 0.3215 0.3763 1.0567 0.078 Uiso 0.473(8) 1 calc PR B 2
C73' C 0.3193(5) 0.4795(5) 1.0248(5) 0.084(7) Uani 0.473(8) 1 d PG B 2
H73' H 0.2816 0.5007 1.0416 0.101 Uiso 0.473(8) 1 calc PR B 2
C74' C 0.3508(8) 0.5223(5) 0.9912(4) 0.110(10) Uani 0.473(8) 1 d PG B 2
H74' H 0.3346 0.5728 0.9851 0.132 Uiso 0.473(8) 1 calc PR B 2
C75' C 0.4059(9) 0.4913(6) 0.9665(4) 0.136(12) Uani 0.473(8) 1 d PG B 2
H75' H 0.4274 0.5205 0.9435 0.164 Uiso 0.473(8) 1 calc PR B 2
C76' C 0.4296(7) 0.4174(6) 0.9754(3) 0.119(10) Uani 0.473(8) 1 d PGD B 2
H76' H 0.4673 0.3961 0.9585 0.142 Uiso 0.473(8) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 C31 2.088(8) . ?
Hg1 C10 2.093(9) . ?
Hg1 Br7 3.0315(9) . ?
Hg1 Br4 3.0570(10) . ?
Hg2 Br5 2.5897(10) . ?
Hg2 Br6 2.6006(10) . ?
Hg2 Br8 2.6133(10) . ?
Hg2 Br1 2.6298(12) . ?
Hg3 C48 2.074(8) . ?
Hg3 C69 2.094(8) . ?
Hg3 Br7 3.0246(10) . ?
Hg3 Br4 3.1523(10) . ?
N1 C10 1.345(11) . ?
N1 C8 1.384(11) . ?
N1 C7 1.452(12) . ?
N2 C10 1.353(11) . ?
N2 C9 1.378(11) . ?
N2 C11 1.466(12) . ?
N3 C31 1.342(10) . ?
N3 C29 1.393(10) . ?
N3 C28 1.469(10) . ?
N4 C31 1.337(10) . ?
N4 C30 1.378(10) . ?
N4 C32 1.452(10) . ?
N5 C48 1.318(11) . ?
N5 C46 1.400(11) . ?
N5 C45 1.485(12) . ?
N6 C47 1.346(11) . ?
N6 C48 1.374(11) . ?
N6 C49 1.502(12) . ?
N7 C69 1.337(11) . ?
N7 C68 1.368(11) . ?
N7 C70 1.445(8) . ?
N8 C69 1.360(11) . ?
N8 C67 1.387(11) . ?
N8 C66 1.463(12) . ?
O1 C23 1.360(10) . ?
O1 C27 1.450(9) . ?
O2 C25 1.235(10) . ?
O3 C18 1.209(11) . ?
O4 C13 1.362(11) . ?
O4 C12 1.427(9) . ?
O5 C51 1.351(11) . ?
O5 C50 1.439(10) . ?
O6 C63 1.228(11) . ?
O7 C56 1.227(12) . ?
O8 C61 1.347(10) . ?
O8 C65 1.435(10) . ?
C1 C2 1.361(15) . ?
C1 C6 1.411(13) . ?
C1 C7 1.482(13) . ?
C2 C3 1.422(18) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.334(14) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.517(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.376(12) . ?
C13 C26 1.423(12) . ?
C14 C15 1.363(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.356(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.419(13) . ?
C16 H16 0.9500 . ?
C17 C26 1.370(13) . ?
C17 C18 1.476(13) . ?
C18 C19 1.493(13) . ?
C19 C20 1.401(12) . ?
C19 C24 1.415(12) . ?
C20 C21 1.377(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.369(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.421(11) . ?
C24 C25 1.496(12) . ?
C25 C26 1.490(12) . ?
C27 C28 1.502(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.344(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.496(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.386(13) . ?
C33 C38 1.419(14) . ?
C34 C35 1.369(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.403(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.39(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(18) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.355(14) . ?
C39 C44 1.386(13) . ?
C39 C45 1.444(13) . ?
C40 C41 1.388(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.411(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.312(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.350(15) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.334(14) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C49 C50 1.540(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.387(13) . ?
C51 C64 1.390(12) . ?
C52 C53 1.368(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.352(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.362(13) . ?
C54 H54 0.9500 . ?
C55 C64 1.378(13) . ?
C55 C56 1.503(13) . ?
C56 C57 1.491(14) . ?
C57 C62 1.392(13) . ?
C57 C58 1.412(13) . ?
C58 C59 1.346(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.361(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(12) . ?
C60 H60 0.9500 . ?
C61 C62 1.426(12) . ?
C62 C63 1.505(12) . ?
C63 C64 1.486(13) . ?
C65 C66 1.547(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.358(14) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C70 C71' 1.451(6) . ?
C70 C71 1.501(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C71' C72' 1.3900 . ?
C71' C76' 1.3901 . ?
C72' C73' 1.3900 . ?
C72' H72' 0.9500 . ?
C73' C74' 1.3900 . ?
C73' H73' 0.9500 . ?
C74' C75' 1.3900 . ?
C74' H74' 0.9500 . ?
C75' C76' 1.3900 . ?
C75' H75' 0.9500 . ?
C76' H76' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Hg1 C10 165.1(3) . . ?
C31 Hg1 Br7 101.3(2) . . ?
C10 Hg1 Br7 91.5(2) . . ?
C31 Hg1 Br4 86.5(2) . . ?
C10 Hg1 Br4 102.7(3) . . ?
Br7 Hg1 Br4 83.37(3) . . ?
Br5 Hg2 Br6 111.24(4) . . ?
Br5 Hg2 Br8 113.10(3) . . ?
Br6 Hg2 Br8 108.50(3) . . ?
Br5 Hg2 Br1 104.47(3) . . ?
Br6 Hg2 Br1 111.41(3) . . ?
Br8 Hg2 Br1 108.07(4) . . ?
C48 Hg3 C69 166.9(3) . . ?
C48 Hg3 Br7 101.1(3) . . ?
C69 Hg3 Br7 90.1(2) . . ?
C48 Hg3 Br4 86.5(2) . . ?
C69 Hg3 Br4 101.9(3) . . ?
Br7 Hg3 Br4 81.89(3) . . ?
C10 N1 C8 110.1(8) . . ?
C10 N1 C7 125.8(7) . . ?
C8 N1 C7 124.0(8) . . ?
C10 N2 C9 109.5(8) . . ?
C10 N2 C11 127.5(8) . . ?
C9 N2 C11 122.9(8) . . ?
C31 N3 C29 109.4(7) . . ?
C31 N3 C28 127.2(7) . . ?
C29 N3 C28 123.1(7) . . ?
C31 N4 C30 111.0(7) . . ?
C31 N4 C32 125.8(7) . . ?
C30 N4 C32 123.1(7) . . ?
C48 N5 C46 110.7(9) . . ?
C48 N5 C45 125.7(7) . . ?
C46 N5 C45 123.6(9) . . ?
C47 N6 C48 111.6(8) . . ?
C47 N6 C49 122.9(8) . . ?
C48 N6 C49 125.5(8) . . ?
C69 N7 C68 110.7(8) . . ?
C69 N7 C70 124.0(7) . . ?
C68 N7 C70 125.1(9) . . ?
C69 N8 C67 108.7(8) . . ?
C69 N8 C66 126.4(7) . . ?
C67 N8 C66 123.9(8) . . ?
C23 O1 C27 118.7(6) . . ?
C13 O4 C12 117.9(7) . . ?
C51 O5 C50 119.4(7) . . ?
C61 O8 C65 116.5(7) . . ?
Hg1 Br4 Hg3 91.43(3) . . ?
Hg3 Br7 Hg1 94.45(3) . . ?
C2 C1 C6 120.1(11) . . ?
C2 C1 C7 119.0(10) . . ?
C6 C1 C7 120.9(10) . . ?
C1 C2 C3 120.3(12) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.0(14) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 121.5(13) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.3(12) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 119.7(11) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N1 C7 C1 111.0(9) . . ?
N1 C7 H7A 109.4 . . ?
C1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 N1 106.8(8) . . ?
C9 C8 H8 126.6 . . ?
N1 C8 H8 126.6 . . ?
C8 C9 N2 107.8(8) . . ?
C8 C9 H9 126.1 . . ?
N2 C9 H9 126.1 . . ?
N1 C10 N2 105.9(8) . . ?
N1 C10 Hg1 128.5(6) . . ?
N2 C10 Hg1 125.6(7) . . ?
N2 C11 C12 112.0(7) . . ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O4 C12 C11 105.9(7) . . ?
O4 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
O4 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
O4 C13 C14 123.2(8) . . ?
O4 C13 C26 117.3(8) . . ?
C14 C13 C26 119.5(9) . . ?
C15 C14 C13 120.2(9) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 122.7(9) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C15 C16 C17 117.6(9) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C26 C17 C16 121.5(9) . . ?
C26 C17 C18 121.3(9) . . ?
C16 C17 C18 117.3(9) . . ?
O3 C18 C17 122.4(9) . . ?
O3 C18 C19 119.5(9) . . ?
C17 C18 C19 118.0(9) . . ?
C20 C19 C24 119.9(8) . . ?
C20 C19 C18 118.8(9) . . ?
C24 C19 C18 121.2(8) . . ?
C21 C20 C19 120.3(10) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.5(9) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 122.1(9) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
O1 C23 C22 123.6(8) . . ?
O1 C23 C24 117.3(7) . . ?
C22 C23 C24 119.2(9) . . ?
C19 C24 C23 118.7(8) . . ?
C19 C24 C25 118.5(8) . . ?
C23 C24 C25 122.7(8) . . ?
O2 C25 C26 121.9(8) . . ?
O2 C25 C24 119.4(8) . . ?
C26 C25 C24 118.6(8) . . ?
C17 C26 C13 118.4(8) . . ?
C17 C26 C25 121.0(8) . . ?
C13 C26 C25 120.6(9) . . ?
O1 C27 C28 106.0(6) . . ?
O1 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
O1 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
N3 C28 C27 111.1(7) . . ?
N3 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
N3 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C30 C29 N3 107.2(7) . . ?
C30 C29 H29 126.4 . . ?
N3 C29 H29 126.4 . . ?
C29 C30 N4 106.2(7) . . ?
C29 C30 H30 126.9 . . ?
N4 C30 H30 126.9 . . ?
N4 C31 N3 106.1(7) . . ?
N4 C31 Hg1 128.9(6) . . ?
N3 C31 Hg1 125.0(6) . . ?
N4 C32 C33 113.1(8) . . ?
N4 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
N4 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C38 117.9(10) . . ?
C34 C33 C32 123.9(9) . . ?
C38 C33 C32 118.1(9) . . ?
C35 C34 C33 123.2(11) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C34 C35 C36 116.9(12) . . ?
C34 C35 H35 121.6 . . ?
C36 C35 H35 121.6 . . ?
C37 C36 C35 122.2(13) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 119.1(14) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C37 C38 C33 120.5(12) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C40 C39 C44 114.7(10) . . ?
C40 C39 C45 123.0(9) . . ?
C44 C39 C45 122.3(10) . . ?
C39 C40 C41 122.0(11) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C42 120.6(12) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C43 C42 C41 116.4(11) . . ?
C43 C42 H42 121.8 . . ?
C41 C42 H42 121.8 . . ?
C42 C43 C44 122.7(11) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C39 123.6(11) . . ?
C43 C44 H44 118.2 . . ?
C39 C44 H44 118.2 . . ?
C39 C45 N5 114.6(8) . . ?
C39 C45 H45A 108.6 . . ?
N5 C45 H45A 108.6 . . ?
C39 C45 H45B 108.6 . . ?
N5 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 N5 106.8(9) . . ?
C47 C46 H46 126.6 . . ?
N5 C46 H46 126.6 . . ?
C46 C47 N6 106.7(9) . . ?
C46 C47 H47 126.7 . . ?
N6 C47 H47 126.7 . . ?
N5 C48 N6 104.2(7) . . ?
N5 C48 Hg3 129.2(7) . . ?
N6 C48 Hg3 126.4(7) . . ?
N6 C49 C50 109.4(8) . . ?
N6 C49 H49A 109.8 . . ?
C50 C49 H49A 109.8 . . ?
N6 C49 H49B 109.8 . . ?
C50 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
O5 C50 C49 105.2(7) . . ?
O5 C50 H50A 110.7 . . ?
C49 C50 H50A 110.7 . . ?
O5 C50 H50B 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
O5 C51 C52 121.5(9) . . ?
O5 C51 C64 118.9(9) . . ?
C52 C51 C64 119.6(9) . . ?
C53 C52 C51 120.3(9) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.4(10) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 119.7(11) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C64 122.1(9) . . ?
C54 C55 C56 118.1(10) . . ?
C64 C55 C56 119.8(9) . . ?
O7 C56 C57 120.5(10) . . ?
O7 C56 C55 120.0(10) . . ?
C57 C56 C55 119.5(9) . . ?
C62 C57 C58 121.6(9) . . ?
C62 C57 C56 119.6(9) . . ?
C58 C57 C56 118.7(9) . . ?
C59 C58 C57 119.7(10) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C58 C59 C60 120.4(9) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C61 122.0(9) . . ?
C59 C60 H60 119.0 . . ?
C61 C60 H60 119.0 . . ?
O8 C61 C60 123.8(9) . . ?
O8 C61 C62 116.8(8) . . ?
C60 C61 C62 119.3(9) . . ?
C57 C62 C61 116.8(8) . . ?
C57 C62 C63 121.2(9) . . ?
C61 C62 C63 121.9(9) . . ?
O6 C63 C64 122.9(8) . . ?
O6 C63 C62 119.2(9) . . ?
C64 C63 C62 117.8(9) . . ?
C55 C64 C51 117.8(9) . . ?
C55 C64 C63 121.8(8) . . ?
C51 C64 C63 120.3(9) . . ?
O8 C65 C66 103.6(7) . . ?
O8 C65 H65A 111.0 . . ?
C66 C65 H65A 111.0 . . ?
O8 C65 H65B 111.0 . . ?
C66 C65 H65B 111.0 . . ?
H65A C65 H65B 109.0 . . ?
N8 C66 C65 111.2(8) . . ?
N8 C66 H66A 109.4 . . ?
C65 C66 H66A 109.4 . . ?
N8 C66 H66B 109.4 . . ?
C65 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C68 C67 N8 107.1(9) . . ?
C68 C67 H67 126.4 . . ?
N8 C67 H67 126.4 . . ?
C67 C68 N7 106.8(9) . . ?
C67 C68 H68 126.6 . . ?
N7 C68 H68 126.6 . . ?
N7 C69 N8 106.6(7) . . ?
N7 C69 Hg3 127.4(7) . . ?
N8 C69 Hg3 126.0(6) . . ?
N7 C70 C71' 117.7(6) . . ?
N7 C70 C71 111.5(6) . . ?
C71' C70 C71 14.06(6) . . ?
N7 C70 H70A 109.3 . . ?
C71' C70 H70A 95.3 . . ?
C71 C70 H70A 109.3 . . ?
N7 C70 H70B 109.3 . . ?
C71' C70 H70B 115.9 . . ?
C71 C70 H70B 109.3 . . ?
H70A C70 H70B 108.0 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C70 121.3(4) . . ?
C76 C71 C70 118.7(4) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C72' C71' C76' 120.0 . . ?
C72' C71' C70 119.4(4) . . ?
C76' C71' C70 120.3(4) . . ?
C73' C72' C71' 120.0 . . ?
C73' C72' H72' 120.0 . . ?
C71' C72' H72' 120.0 . . ?
C74' C73' C72' 120.0 . . ?
C74' C73' H73' 120.0 . . ?
C72' C73' H73' 120.0 . . ?
C73' C74' C75' 120.0 . . ?
C73' C74' H74' 120.0 . . ?
C75' C74' H74' 120.0 . . ?
C76' C75' C74' 120.0 . . ?
C76' C75' H75' 120.0 . . ?
C74' C75' H75' 120.0 . . ?
C75' C76' C71' 120.0 . . ?
C75' C76' H76' 120.0 . . ?
C71' C76' H76' 120.0 . . ?

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
C31 Hg1 Br4 Hg3 -123.7(2) . . . . ?
C10 Hg1 Br4 Hg3 68.1(2) . . . . ?
Br7 Hg1 Br4 Hg3 -21.90(2) . . . . ?
C48 Hg3 Br4 Hg1 -79.7(3) . . . . ?
C69 Hg3 Br4 Hg1 110.4(3) . . . . ?
Br7 Hg3 Br4 Hg1 22.03(2) . . . . ?
C48 Hg3 Br7 Hg1 62.5(2) . . . . ?
C69 Hg3 Br7 Hg1 -124.3(3) . . . . ?
Br4 Hg3 Br7 Hg1 -22.29(2) . . . . ?
C31 Hg1 Br7 Hg3 108.0(2) . . . . ?
C10 Hg1 Br7 Hg3 -79.7(3) . . . . ?
Br4 Hg1 Br7 Hg3 22.94(2) . . . . ?
C6 C1 C2 C3 -1.6(18) . . . . ?
C7 C1 C2 C3 177.1(11) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 -0.3(19) . . . . ?
C2 C1 C6 C5 1.0(17) . . . . ?
C7 C1 C6 C5 -177.7(10) . . . . ?
C10 N1 C7 C1 110.9(10) . . . . ?
C8 N1 C7 C1 -66.5(12) . . . . ?
C2 C1 C7 N1 -73.9(12) . . . . ?
C6 C1 C7 N1 104.8(11) . . . . ?
C10 N1 C8 C9 0.4(12) . . . . ?
C7 N1 C8 C9 178.1(10) . . . . ?
N1 C8 C9 N2 0.9(12) . . . . ?
C10 N2 C9 C8 -1.9(12) . . . . ?
C11 N2 C9 C8 -178.5(9) . . . . ?
C8 N1 C10 N2 -1.5(10) . . . . ?
C7 N1 C10 N2 -179.2(9) . . . . ?
C8 N1 C10 Hg1 177.1(7) . . . . ?
C7 N1 C10 Hg1 -0.6(14) . . . . ?
C9 N2 C10 N1 2.1(10) . . . . ?
C11 N2 C10 N1 178.5(8) . . . . ?
C9 N2 C10 Hg1 -176.6(7) . . . . ?
C11 N2 C10 Hg1 -0.2(13) . . . . ?
C31 Hg1 C10 N1 -85.3(16) . . . . ?
Br7 Hg1 C10 N1 125.5(8) . . . . ?
Br4 Hg1 C10 N1 41.9(8) . . . . ?
C31 Hg1 C10 N2 93.1(15) . . . . ?
Br7 Hg1 C10 N2 -56.1(7) . . . . ?
Br4 Hg1 C10 N2 -139.6(7) . . . . ?
C10 N2 C11 C12 -107.4(10) . . . . ?
C9 N2 C11 C12 68.6(11) . . . . ?
C13 O4 C12 C11 -178.4(7) . . . . ?
N2 C11 C12 O4 58.8(9) . . . . ?
C12 O4 C13 C14 -3.9(13) . . . . ?
C12 O4 C13 C26 176.9(8) . . . . ?
O4 C13 C14 C15 -175.0(8) . . . . ?
C26 C13 C14 C15 4.1(14) . . . . ?
C13 C14 C15 C16 -0.5(15) . . . . ?
C14 C15 C16 C17 -3.0(15) . . . . ?
C15 C16 C17 C26 2.8(15) . . . . ?
C15 C16 C17 C18 -177.1(9) . . . . ?
C26 C17 C18 O3 -174.3(10) . . . . ?
C16 C17 C18 O3 5.6(15) . . . . ?
C26 C17 C18 C19 7.2(14) . . . . ?
C16 C17 C18 C19 -173.0(9) . . . . ?
O3 C18 C19 C20 -2.8(16) . . . . ?
C17 C18 C19 C20 175.7(9) . . . . ?
O3 C18 C19 C24 174.9(10) . . . . ?
C17 C18 C19 C24 -6.5(14) . . . . ?
C24 C19 C20 C21 -0.3(16) . . . . ?
C18 C19 C20 C21 177.5(10) . . . . ?
C19 C20 C21 C22 2.6(17) . . . . ?
C20 C21 C22 C23 -1.2(16) . . . . ?
C27 O1 C23 C22 -5.3(12) . . . . ?
C27 O1 C23 C24 174.4(7) . . . . ?
C21 C22 C23 O1 177.0(9) . . . . ?
C21 C22 C23 C24 -2.7(14) . . . . ?
C20 C19 C24 C23 -3.5(14) . . . . ?
C18 C19 C24 C23 178.8(8) . . . . ?
C20 C19 C24 C25 175.1(9) . . . . ?
C18 C19 C24 C25 -2.6(13) . . . . ?
O1 C23 C24 C19 -174.7(8) . . . . ?
C22 C23 C24 C19 4.9(13) . . . . ?
O1 C23 C24 C25 6.7(12) . . . . ?
C22 C23 C24 C25 -173.6(8) . . . . ?
C19 C24 C25 O2 -165.2(8) . . . . ?
C23 C24 C25 O2 13.4(13) . . . . ?
C19 C24 C25 C26 11.2(12) . . . . ?
C23 C24 C25 C26 -170.3(8) . . . . ?
C16 C17 C26 C13 0.8(14) . . . . ?
C18 C17 C26 C13 -179.4(8) . . . . ?
C16 C17 C26 C25 -178.4(8) . . . . ?
C18 C17 C26 C25 1.5(14) . . . . ?
O4 C13 C26 C17 174.9(8) . . . . ?
C14 C13 C26 C17 -4.2(13) . . . . ?
O4 C13 C26 C25 -5.9(12) . . . . ?
C14 C13 C26 C25 174.9(8) . . . . ?
O2 C25 C26 C17 165.4(9) . . . . ?
C24 C25 C26 C17 -10.8(13) . . . . ?
O2 C25 C26 C13 -13.7(14) . . . . ?
C24 C25 C26 C13 170.1(8) . . . . ?
C23 O1 C27 C28 -167.4(7) . . . . ?
C31 N3 C28 C27 -105.2(9) . . . . ?
C29 N3 C28 C27 68.6(9) . . . . ?
O1 C27 C28 N3 65.1(8) . . . . ?
C31 N3 C29 C30 0.4(10) . . . . ?
C28 N3 C29 C30 -174.4(8) . . . . ?
N3 C29 C30 N4 0.1(9) . . . . ?
C31 N4 C30 C29 -0.7(10) . . . . ?
C32 N4 C30 C29 176.3(8) . . . . ?
C30 N4 C31 N3 0.9(9) . . . . ?
C32 N4 C31 N3 -175.9(7) . . . . ?
C30 N4 C31 Hg1 -178.0(6) . . . . ?
C32 N4 C31 Hg1 5.1(12) . . . . ?
C29 N3 C31 N4 -0.8(9) . . . . ?
C28 N3 C31 N4 173.7(7) . . . . ?
C29 N3 C31 Hg1 178.2(6) . . . . ?
C28 N3 C31 Hg1 -7.3(12) . . . . ?
C10 Hg1 C31 N4 -111.8(14) . . . . ?
Br7 Hg1 C31 N4 36.7(8) . . . . ?
Br4 Hg1 C31 N4 119.2(7) . . . . ?
C10 Hg1 C31 N3 69.4(17) . . . . ?
Br7 Hg1 C31 N3 -142.0(7) . . . . ?
Br4 Hg1 C31 N3 -59.5(7) . . . . ?
C31 N4 C32 C33 74.0(11) . . . . ?
C30 N4 C32 C33 -102.5(9) . . . . ?
N4 C32 C33 C34 14.4(13) . . . . ?
N4 C32 C33 C38 -167.5(10) . . . . ?
C38 C33 C34 C35 -4.2(17) . . . . ?
C32 C33 C34 C35 173.9(10) . . . . ?
C33 C34 C35 C36 4.7(17) . . . . ?
C34 C35 C36 C37 -3(2) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C36 C37 C38 C33 0(3) . . . . ?
C34 C33 C38 C37 2(2) . . . . ?
C32 C33 C38 C37 -176.4(15) . . . . ?
C44 C39 C40 C41 0.3(17) . . . . ?
C45 C39 C40 C41 178.1(11) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
C40 C41 C42 C43 -0.2(19) . . . . ?
C41 C42 C43 C44 0.4(19) . . . . ?
C42 C43 C44 C39 -0.3(18) . . . . ?
C40 C39 C44 C43 -0.1(16) . . . . ?
C45 C39 C44 C43 -177.8(10) . . . . ?
C40 C39 C45 N5 30.1(13) . . . . ?
C44 C39 C45 N5 -152.3(9) . . . . ?
C48 N5 C45 C39 74.0(11) . . . . ?
C46 N5 C45 C39 -106.1(10) . . . . ?
C48 N5 C46 C47 0.0(12) . . . . ?
C45 N5 C46 C47 -179.9(9) . . . . ?
N5 C46 C47 N6 -0.8(12) . . . . ?
C48 N6 C47 C46 1.2(12) . . . . ?
C49 N6 C47 C46 -177.0(9) . . . . ?
C46 N5 C48 N6 0.7(10) . . . . ?
C45 N5 C48 N6 -179.4(8) . . . . ?
C46 N5 C48 Hg3 176.8(7) . . . . ?
C45 N5 C48 Hg3 -3.2(13) . . . . ?
C47 N6 C48 N5 -1.2(10) . . . . ?
C49 N6 C48 N5 177.0(8) . . . . ?
C47 N6 C48 Hg3 -177.5(7) . . . . ?
C49 N6 C48 Hg3 0.8(13) . . . . ?
C69 Hg3 C48 N5 -105.6(17) . . . . ?
Br7 Hg3 C48 N5 43.1(8) . . . . ?
Br4 Hg3 C48 N5 124.1(8) . . . . ?
C69 Hg3 C48 N6 69.8(18) . . . . ?
Br7 Hg3 C48 N6 -141.6(7) . . . . ?
Br4 Hg3 C48 N6 -60.6(7) . . . . ?
C47 N6 C49 C50 69.5(11) . . . . ?
C48 N6 C49 C50 -108.5(9) . . . . ?
C51 O5 C50 C49 178.7(8) . . . . ?
N6 C49 C50 O5 60.7(9) . . . . ?
C50 O5 C51 C52 2.6(13) . . . . ?
C50 O5 C51 C64 -176.4(8) . . . . ?
O5 C51 C52 C53 -177.8(9) . . . . ?
C64 C51 C52 C53 1.1(14) . . . . ?
C51 C52 C53 C54 0.3(16) . . . . ?
C52 C53 C54 C55 -1.3(17) . . . . ?
C53 C54 C55 C64 0.9(17) . . . . ?
C53 C54 C55 C56 -179.4(10) . . . . ?
C54 C55 C56 O7 -0.5(16) . . . . ?
C64 C55 C56 O7 179.3(10) . . . . ?
C54 C55 C56 C57 179.4(10) . . . . ?
C64 C55 C56 C57 -0.9(14) . . . . ?
O7 C56 C57 C62 -178.2(10) . . . . ?
C55 C56 C57 C62 2.0(14) . . . . ?
O7 C56 C57 C58 1.4(16) . . . . ?
C55 C56 C57 C58 -178.4(9) . . . . ?
C62 C57 C58 C59 -0.3(15) . . . . ?
C56 C57 C58 C59 -180.0(10) . . . . ?
C57 C58 C59 C60 0.9(16) . . . . ?
C58 C59 C60 C61 0.7(15) . . . . ?
C65 O8 C61 C60 -3.4(13) . . . . ?
C65 O8 C61 C62 174.5(8) . . . . ?
C59 C60 C61 O8 175.1(9) . . . . ?
C59 C60 C61 C62 -2.7(14) . . . . ?
C58 C57 C62 C61 -1.7(14) . . . . ?
C56 C57 C62 C61 178.0(9) . . . . ?
C58 C57 C62 C63 175.7(9) . . . . ?
C56 C57 C62 C63 -4.7(14) . . . . ?
O8 C61 C62 C57 -174.9(8) . . . . ?
C60 C61 C62 C57 3.1(13) . . . . ?
O8 C61 C62 C63 7.8(13) . . . . ?
C60 C61 C62 C63 -174.2(8) . . . . ?
C57 C62 C63 O6 -169.5(10) . . . . ?
C61 C62 C63 O6 7.7(14) . . . . ?
C57 C62 C63 C64 6.2(13) . . . . ?
C61 C62 C63 C64 -176.6(8) . . . . ?
C54 C55 C64 C51 0.5(14) . . . . ?
C56 C55 C64 C51 -179.2(9) . . . . ?
C54 C55 C64 C63 -177.6(10) . . . . ?
C56 C55 C64 C63 2.6(14) . . . . ?
O5 C51 C64 C55 177.5(8) . . . . ?
C52 C51 C64 C55 -1.5(13) . . . . ?
O5 C51 C64 C63 -4.3(13) . . . . ?
C52 C51 C64 C63 176.7(8) . . . . ?
O6 C63 C64 C55 170.4(10) . . . . ?
C62 C63 C64 C55 -5.2(13) . . . . ?
O6 C63 C64 C51 -7.7(15) . . . . ?
C62 C63 C64 C51 176.7(8) . . . . ?
C61 O8 C65 C66 -170.4(7) . . . . ?
C69 N8 C66 C65 -102.6(9) . . . . ?
C67 N8 C66 C65 65.2(11) . . . . ?
O8 C65 C66 N8 60.3(9) . . . . ?
C69 N8 C67 C68 -1.4(11) . . . . ?
C66 N8 C67 C68 -171.0(8) . . . . ?
N8 C67 C68 N7 1.0(11) . . . . ?
C69 N7 C68 C67 -0.2(11) . . . . ?
C70 N7 C68 C67 174.0(8) . . . . ?
C68 N7 C69 N8 -0.6(10) . . . . ?
C70 N7 C69 N8 -175.0(8) . . . . ?
C68 N7 C69 Hg3 178.8(7) . . . . ?
C70 N7 C69 Hg3 4.5(12) . . . . ?
C67 N8 C69 N7 1.2(10) . . . . ?
C66 N8 C69 N7 170.5(8) . . . . ?
C67 N8 C69 Hg3 -178.2(6) . . . . ?
C66 N8 C69 Hg3 -8.9(12) . . . . ?
C48 Hg3 C69 N7 -84.5(18) . . . . ?
Br7 Hg3 C69 N7 126.2(8) . . . . ?
Br4 Hg3 C69 N7 44.5(8) . . . . ?
C48 Hg3 C69 N8 94.9(17) . . . . ?
Br7 Hg3 C69 N8 -54.5(7) . . . . ?
Br4 Hg3 C69 N8 -136.2(7) . . . . ?
C69 N7 C70 C71' 91.4(9) . . . . ?
C68 N7 C70 C71' -82.2(10) . . . . ?
C69 N7 C70 C71 105.3(9) . . . . ?
C68 N7 C70 C71 -68.3(10) . . . . ?
N7 C70 C71 C72 -77.5(8) . . . . ?
C71' C70 C71 C72 41.4(3) . . . . ?
N7 C70 C71 C76 101.0(8) . . . . ?
C71' C70 C71 C76 -140.15(16) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C70 C71 C72 C73 178.5(5) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C70 C71 C76 C75 -178.5(4) . . . . ?
N7 C70 C71' C72' 0.1(9) . . . . ?
C71 C70 C71' C72' -66.9(2) . . . . ?
N7 C70 C71' C76' -173.4(8) . . . . ?
C71 C70 C71' C76' 119.6(2) . . . . ?
C76' C71' C72' C73' 0.0 . . . . ?
C70 C71' C72' C73' -173.4(5) . . . . ?
C71' C72' C73' C74' 0.0 . . . . ?
C72' C73' C74' C75' 0.0 . . . . ?
C73' C74' C75' C76' 0.0 . . . . ?
C74' C75' C76' C71' 0.0 . . . . ?
C72' C71' C76' C75' 0.0 . . . . ?
C70 C71' C76' C75' 173.4(5) . . . . ?


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.305 -0.295 0.136 544.9 124.3
2 0.695 0.205 0.364 544.9 137.8
3 0.305 -0.205 0.636 544.8 114.8
4 0.695 0.295 0.864 544.7 130.2
_platon_squeeze_details          
; 
The unit cell contains 12 DMSO molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON.
;


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.101
_refine_diff_density_min         -3.462
_refine_diff_density_rms         0.200
####################################################################### 
# 
# 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_n130717a
_database_code_depnum_ccdc_archive 'CCDC 1012249'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H35 Hg2 I4 N5 O4'
_chemical_formula_weight         1558.51

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   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                   9.108(2)
_cell_length_b                   15.513(3)
_cell_length_c                   30.601(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.472(3)
_cell_angle_gamma                90.00
_cell_volume                     4323.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.32

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2856
_exptl_absorpt_coefficient_mu    9.995
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2663
_exptl_absorpt_correction_T_max  0.2977
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20329
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7622
_reflns_number_gt                7026
_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)+(0.0295P)²+56.1131P] 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         7622
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.05551(4) 0.26831(2) 0.395602(11) 0.01619(10) Uani 1 1 d . . .
Hg2 Hg 0.14451(3) 0.38806(2) 0.562025(11) 0.01237(10) Uani 1 1 d . . .
I1 I 0.00233(6) 0.40624(4) 0.459364(18) 0.01404(13) Uani 1 1 d . . .
I2 I 0.12987(6) 0.13133(4) 0.44891(2) 0.01810(14) Uani 1 1 d . . .
I3 I 0.30305(6) 0.32444(4) 0.35164(2) 0.02049(15) Uani 1 1 d . . .
I4 I -0.19097(6) 0.27430(4) 0.343900(19) 0.01870(15) Uani 1 1 d . . .
O1 O 0.3686(6) 0.4098(4) 0.64799(19) 0.0136(13) Uani 1 1 d . . .
O2 O 0.3176(6) 0.2605(4) 0.6050(2) 0.0173(14) Uani 1 1 d . . .
O3 O 0.4473(8) 0.0744(5) 0.7417(2) 0.0351(19) Uani 1 1 d . . .
O4 O 0.0754(6) 0.1678(4) 0.5875(2) 0.0187(14) Uani 1 1 d . . .
N1 N -0.1138(8) 0.3922(5) 0.6257(2) 0.0169(16) Uani 1 1 d . . .
N2 N -0.1440(7) 0.2912(5) 0.5777(2) 0.0169(17) Uani 1 1 d . . .
N3 N 0.4435(7) 0.4741(5) 0.5663(2) 0.0119(15) Uani 1 1 d . . .
N4 N 0.4505(7) 0.3695(5) 0.5187(2) 0.0113(15) Uani 1 1 d . . .
N5 N 0.3831(12) -0.0878(7) 0.3677(4) 0.048(3) Uani 1 1 d . . .
C1 C 0.0243(10) 0.4272(7) 0.6939(3) 0.022(2) Uani 1 1 d . . .
C2 C 0.0934(11) 0.4877(7) 0.7203(3) 0.025(2) Uani 1 1 d . . .
H2 H 0.0950 0.5466 0.7118 0.030 Uiso 1 1 calc R . .
C3 C 0.1614(12) 0.4620(8) 0.7596(4) 0.037(3) Uani 1 1 d . . .
H3 H 0.2093 0.5031 0.7778 0.045 Uiso 1 1 calc R . .
C4 C 0.1572(11) 0.3754(8) 0.7715(4) 0.037(3) Uani 1 1 d . . .
H4 H 0.2028 0.3575 0.7981 0.045 Uiso 1 1 calc R . .
C5 C 0.0887(11) 0.3161(8) 0.7457(4) 0.031(3) Uani 1 1 d . . .
H5 H 0.0861 0.2573 0.7543 0.037 Uiso 1 1 calc R . .
C6 C 0.0227(11) 0.3420(7) 0.7068(3) 0.026(2) Uani 1 1 d . . .
H6 H -0.0244 0.3003 0.6888 0.032 Uiso 1 1 calc R . .
C7 C -0.0469(11) 0.4597(6) 0.6523(3) 0.019(2) Uani 1 1 d . . .
H7A H -0.1233 0.5024 0.6599 0.023 Uiso 1 1 calc R . .
H7B H 0.0282 0.4896 0.6347 0.023 Uiso 1 1 calc R . .
C8 C -0.0548(9) 0.3547(6) 0.5903(3) 0.018(2) Uani 1 1 d . . .
C9 C -0.2612(9) 0.2853(6) 0.6067(3) 0.019(2) Uani 1 1 d . . .
H9 H -0.3392 0.2446 0.6058 0.023 Uiso 1 1 calc R . .
C10 C -0.2417(10) 0.3488(7) 0.6361(3) 0.023(2) Uani 1 1 d . . .
H10 H -0.3045 0.3617 0.6599 0.027 Uiso 1 1 calc R . .
C11 C -0.1113(9) 0.2270(6) 0.5442(3) 0.018(2) Uani 1 1 d . . .
H11A H -0.0355 0.2498 0.5242 0.022 Uiso 1 1 calc R . .
H11B H -0.2010 0.2149 0.5267 0.022 Uiso 1 1 calc R . .
C12 C -0.0576(9) 0.1456(6) 0.5648(3) 0.021(2) Uani 1 1 d . . .
H12A H -0.1312 0.1229 0.5855 0.025 Uiso 1 1 calc R . .
H12B H -0.0385 0.1013 0.5423 0.025 Uiso 1 1 calc R . .
C13 C 0.1228(9) 0.1144(6) 0.6204(3) 0.0141(18) Uani 1 1 d . . .
C14 C 0.2335(9) 0.1459(6) 0.6485(3) 0.0153(19) Uani 1 1 d . . .
C15 C 0.3092(9) 0.2290(6) 0.6412(3) 0.0135(19) Uani 1 1 d . . .
C16 C 0.3839(9) 0.2692(6) 0.6797(3) 0.0122(18) Uani 1 1 d . . .
C17 C 0.4169(9) 0.3579(6) 0.6813(3) 0.0147(19) Uani 1 1 d . . .
C18 C 0.4962(9) 0.3914(6) 0.7168(3) 0.0167(19) Uani 1 1 d . . .
H18 H 0.5155 0.4515 0.7185 0.020 Uiso 1 1 calc R . .
C19 C 0.5473(10) 0.3360(7) 0.7498(3) 0.022(2) Uani 1 1 d . . .
H19 H 0.6036 0.3586 0.7735 0.027 Uiso 1 1 calc R . .
C20 C 0.5166(10) 0.2493(7) 0.7483(3) 0.022(2) Uani 1 1 d . . .
H20 H 0.5529 0.2121 0.7705 0.026 Uiso 1 1 calc R . .
C21 C 0.4321(9) 0.2160(6) 0.7141(3) 0.0152(19) Uani 1 1 d . . .
C22 C 0.3917(10) 0.1234(6) 0.7151(3) 0.020(2) Uani 1 1 d . . .
C23 C 0.2749(10) 0.0922(6) 0.6841(3) 0.0167(19) Uani 1 1 d . . .
C24 C 0.2115(10) 0.0126(6) 0.6912(3) 0.022(2) Uani 1 1 d . . .
H24 H 0.2377 -0.0204 0.7162 0.027 Uiso 1 1 calc R . .
C25 C 0.1097(10) -0.0183(6) 0.6615(3) 0.024(2) Uani 1 1 d . . .
H25 H 0.0708 -0.0747 0.6649 0.029 Uiso 1 1 calc R . .
C26 C 0.0639(10) 0.0322(6) 0.6267(3) 0.022(2) Uani 1 1 d . . .
H26 H -0.0083 0.0108 0.6070 0.026 Uiso 1 1 calc R . .
C27 C 0.4285(9) 0.4950(6) 0.6456(3) 0.0169(19) Uani 1 1 d . . .
H27A H 0.5362 0.4932 0.6501 0.020 Uiso 1 1 calc R . .
H27B H 0.3854 0.5319 0.6686 0.020 Uiso 1 1 calc R . .
C28 C 0.3924(9) 0.5306(6) 0.6013(3) 0.0154(19) Uani 1 1 d . . .
H28A H 0.2848 0.5382 0.5986 0.018 Uiso 1 1 calc R . .
H28B H 0.4387 0.5880 0.5982 0.018 Uiso 1 1 calc R . .
C29 C 0.5871(9) 0.4690(6) 0.5508(3) 0.017(2) Uani 1 1 d . . .
H29 H 0.6674 0.5044 0.5594 0.020 Uiso 1 1 calc R . .
C30 C 0.5903(9) 0.4043(6) 0.5213(3) 0.0142(19) Uani 1 1 d . . .
H30 H 0.6735 0.3859 0.5052 0.017 Uiso 1 1 calc R . .
C31 C 0.3613(10) 0.4125(6) 0.5460(3) 0.018(2) Uani 1 1 d . . .
C32 C 0.4012(9) 0.3002(6) 0.4897(3) 0.017(2) Uani 1 1 d . . .
H32A H 0.3899 0.3235 0.4597 0.020 Uiso 1 1 calc R . .
H32B H 0.3034 0.2801 0.4993 0.020 Uiso 1 1 calc R . .
C33 C 0.5051(9) 0.2232(6) 0.4884(3) 0.0155(19) Uani 1 1 d . . .
C34 C 0.5032(10) 0.1601(6) 0.5208(3) 0.019(2) Uani 1 1 d . . .
H34 H 0.4404 0.1669 0.5452 0.023 Uiso 1 1 calc R . .
C35 C 0.5916(10) 0.0876(6) 0.5181(3) 0.023(2) Uani 1 1 d . . .
H35 H 0.5885 0.0445 0.5401 0.027 Uiso 1 1 calc R . .
C36 C 0.6855(11) 0.0786(6) 0.4824(3) 0.024(2) Uani 1 1 d . . .
H36 H 0.7466 0.0292 0.4800 0.029 Uiso 1 1 calc R . .
C37 C 0.6888(10) 0.1412(6) 0.4510(3) 0.020(2) Uani 1 1 d . . .
H37 H 0.7534 0.1350 0.4270 0.024 Uiso 1 1 calc R . .
C38 C 0.6002(9) 0.2131(6) 0.4535(3) 0.018(2) Uani 1 1 d . . .
H38 H 0.6043 0.2559 0.4313 0.022 Uiso 1 1 calc R . .
C39 C 0.4133(11) -0.0171(8) 0.3646(3) 0.027(2) Uani 1 1 d . . .
C40 C 0.4523(11) 0.0723(8) 0.3615(4) 0.035(3) Uani 1 1 d . . .
H40A H 0.3846 0.1067 0.3791 0.053 Uiso 1 1 calc R . .
H40B H 0.4463 0.0908 0.3309 0.053 Uiso 1 1 calc R . .
H40C H 0.5528 0.0804 0.3725 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 2.7373(8) . ?
Hg1 I2 2.7601(8) . ?
Hg1 I3 2.7750(8) . ?
Hg1 I1 2.9386(8) . ?
Hg2 C31 2.074(9) . ?
Hg2 C8 2.082(9) . ?
Hg2 I1 3.3997(9) . ?
O1 C17 1.369(11) . ?
O1 C27 1.432(11) . ?
O2 C15 1.214(11) . ?
O3 C22 1.220(11) . ?
O4 C13 1.371(11) . ?
O4 C12 1.433(10) . ?
N1 C8 1.345(12) . ?
N1 C10 1.385(12) . ?
N1 C7 1.456(12) . ?
N2 C8 1.332(12) . ?
N2 C9 1.396(11) . ?
N2 C11 1.463(12) . ?
N3 C31 1.361(11) . ?
N3 C29 1.398(11) . ?
N3 C28 1.463(11) . ?
N4 C31 1.347(12) . ?
N4 C30 1.385(11) . ?
N4 C32 1.463(11) . ?
N5 C39 1.136(14) . ?
C1 C6 1.381(14) . ?
C1 C2 1.384(14) . ?
C1 C7 1.512(13) . ?
C2 C3 1.407(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.347(14) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.492(13) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C26 1.398(13) . ?
C13 C14 1.407(12) . ?
C14 C23 1.419(13) . ?
C14 C15 1.479(12) . ?
C15 C16 1.493(12) . ?
C16 C21 1.404(12) . ?
C16 C17 1.410(12) . ?
C17 C18 1.399(12) . ?
C18 C19 1.405(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.484(13) . ?
C22 C23 1.501(13) . ?
C23 C24 1.381(13) . ?
C24 C25 1.379(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(14) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.498(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.352(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.524(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.390(12) . ?
C33 C34 1.395(13) . ?
C34 C35 1.387(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.367(14) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.434(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I4 Hg1 I2 124.32(2) . . ?
I4 Hg1 I3 112.02(3) . . ?
I2 Hg1 I3 109.37(2) . . ?
I4 Hg1 I1 102.72(2) . . ?
I2 Hg1 I1 102.07(3) . . ?
I3 Hg1 I1 103.44(2) . . ?
C31 Hg2 C8 168.1(4) . . ?
C31 Hg2 I1 97.0(3) . . ?
C8 Hg2 I1 94.5(3) . . ?
Hg1 I1 Hg2 119.31(2) . . ?
C17 O1 C27 117.4(6) . . ?
C13 O4 C12 118.1(7) . . ?
C8 N1 C10 108.6(8) . . ?
C8 N1 C7 126.3(8) . . ?
C10 N1 C7 124.7(8) . . ?
C8 N2 C9 109.5(8) . . ?
C8 N2 C11 125.4(7) . . ?
C9 N2 C11 124.2(8) . . ?
C31 N3 C29 108.5(7) . . ?
C31 N3 C28 125.3(7) . . ?
C29 N3 C28 125.9(7) . . ?
C31 N4 C30 109.3(7) . . ?
C31 N4 C32 123.8(7) . . ?
C30 N4 C32 126.7(7) . . ?
C6 C1 C2 119.2(9) . . ?
C6 C1 C7 123.7(9) . . ?
C2 C1 C7 117.1(9) . . ?
C1 C2 C3 120.1(10) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 119.0(11) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 120.9(11) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.8(11) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.1(11) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
N1 C7 C1 114.0(7) . . ?
N1 C7 H7A 108.8 . . ?
C1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N2 C8 N1 107.8(8) . . ?
N2 C8 Hg2 126.5(7) . . ?
N1 C8 Hg2 125.6(7) . . ?
C10 C9 N2 106.2(8) . . ?
C10 C9 H9 126.9 . . ?
N2 C9 H9 126.9 . . ?
C9 C10 N1 107.9(8) . . ?
C9 C10 H10 126.0 . . ?
N1 C10 H10 126.0 . . ?
N2 C11 C12 110.2(8) . . ?
N2 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O4 C12 C11 106.0(7) . . ?
O4 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
O4 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O4 C13 C26 122.3(8) . . ?
O4 C13 C14 117.3(8) . . ?
C26 C13 C14 120.4(8) . . ?
C13 C14 C23 116.7(8) . . ?
C13 C14 C15 122.8(8) . . ?
C23 C14 C15 120.4(8) . . ?
O2 C15 C14 121.5(8) . . ?
O2 C15 C16 121.3(8) . . ?
C14 C15 C16 117.0(8) . . ?
C21 C16 C17 118.8(8) . . ?
C21 C16 C15 118.9(8) . . ?
C17 C16 C15 122.1(8) . . ?
O1 C17 C18 121.3(8) . . ?
O1 C17 C16 118.7(8) . . ?
C18 C17 C16 120.0(8) . . ?
C17 C18 C19 119.8(9) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.5(9) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.0(9) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.9(9) . . ?
C20 C21 C22 118.5(8) . . ?
C16 C21 C22 120.6(8) . . ?
O3 C22 C21 121.1(9) . . ?
O3 C22 C23 120.6(9) . . ?
C21 C22 C23 118.2(8) . . ?
C24 C23 C14 122.5(9) . . ?
C24 C23 C22 118.9(8) . . ?
C14 C23 C22 118.6(8) . . ?
C25 C24 C23 119.2(9) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.4(9) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C13 120.7(9) . . ?
C25 C26 H26 119.7 . . ?
C13 C26 H26 119.7 . . ?
O1 C27 C28 107.8(7) . . ?
O1 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
O1 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.5 . . ?
N3 C28 C27 111.9(7) . . ?
N3 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
N3 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 N3 107.1(7) . . ?
C30 C29 H29 126.4 . . ?
N3 C29 H29 126.4 . . ?
C29 C30 N4 107.6(7) . . ?
C29 C30 H30 126.2 . . ?
N4 C30 H30 126.2 . . ?
N4 C31 N3 107.4(7) . . ?
N4 C31 Hg2 129.5(7) . . ?
N3 C31 Hg2 122.8(7) . . ?
N4 C32 C33 113.8(7) . . ?
N4 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N4 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C38 C33 C34 118.6(9) . . ?
C38 C33 C32 120.0(8) . . ?
C34 C33 C32 121.3(8) . . ?
C35 C34 C33 121.1(9) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.2(9) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 119.7(9) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 121.3(9) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 120.2(9) . . ?
C37 C38 H38 119.9 . . ?
C33 C38 H38 119.9 . . ?
N5 C39 C40 178.9(13) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 I1 Hg2 149.57(2) . . . . ?
I2 Hg1 I1 Hg2 19.83(3) . . . . ?
I3 Hg1 I1 Hg2 -93.74(3) . . . . ?
C31 Hg2 I1 Hg1 73.5(3) . . . . ?
C8 Hg2 I1 Hg1 -103.7(3) . . . . ?
C6 C1 C2 C3 0.2(15) . . . . ?
C7 C1 C2 C3 179.7(9) . . . . ?
C1 C2 C3 C4 -0.3(16) . . . . ?
C2 C3 C4 C5 0.0(17) . . . . ?
C3 C4 C5 C6 0.4(16) . . . . ?
C2 C1 C6 C5 0.2(15) . . . . ?
C7 C1 C6 C5 -179.3(9) . . . . ?
C4 C5 C6 C1 -0.5(15) . . . . ?
C8 N1 C7 C1 -99.6(11) . . . . ?
C10 N1 C7 C1 72.0(11) . . . . ?
C6 C1 C7 N1 -2.1(13) . . . . ?
C2 C1 C7 N1 178.4(8) . . . . ?
C9 N2 C8 N1 -2.2(10) . . . . ?
C11 N2 C8 N1 -171.4(8) . . . . ?
C9 N2 C8 Hg2 175.8(7) . . . . ?
C11 N2 C8 Hg2 6.6(13) . . . . ?
C10 N1 C8 N2 1.8(10) . . . . ?
C7 N1 C8 N2 174.5(8) . . . . ?
C10 N1 C8 Hg2 -176.2(7) . . . . ?
C7 N1 C8 Hg2 -3.5(13) . . . . ?
C31 Hg2 C8 N2 -112.9(18) . . . . ?
I1 Hg2 C8 N2 53.3(8) . . . . ?
C31 Hg2 C8 N1 65(2) . . . . ?
I1 Hg2 C8 N1 -129.1(8) . . . . ?
C8 N2 C9 C10 1.8(10) . . . . ?
C11 N2 C9 C10 171.2(8) . . . . ?
N2 C9 C10 N1 -0.7(10) . . . . ?
C8 N1 C10 C9 -0.7(11) . . . . ?
C7 N1 C10 C9 -173.5(8) . . . . ?
C8 N2 C11 C12 97.9(10) . . . . ?
C9 N2 C11 C12 -69.8(10) . . . . ?
C13 O4 C12 C11 159.2(8) . . . . ?
N2 C11 C12 O4 -62.1(9) . . . . ?
C12 O4 C13 C26 12.9(12) . . . . ?
C12 O4 C13 C14 -166.3(8) . . . . ?
O4 C13 C14 C23 176.1(8) . . . . ?
C26 C13 C14 C23 -3.1(13) . . . . ?
O4 C13 C14 C15 -6.3(13) . . . . ?
C26 C13 C14 C15 174.4(8) . . . . ?
C13 C14 C15 O2 -24.7(13) . . . . ?
C23 C14 C15 O2 152.7(9) . . . . ?
C13 C14 C15 C16 159.4(8) . . . . ?
C23 C14 C15 C16 -23.1(12) . . . . ?
O2 C15 C16 C21 -150.0(8) . . . . ?
C14 C15 C16 C21 25.9(11) . . . . ?
O2 C15 C16 C17 25.5(13) . . . . ?
C14 C15 C16 C17 -158.7(8) . . . . ?
C27 O1 C17 C18 13.3(11) . . . . ?
C27 O1 C17 C16 -167.3(7) . . . . ?
C21 C16 C17 O1 -179.4(7) . . . . ?
C15 C16 C17 O1 5.1(12) . . . . ?
C21 C16 C17 C18 0.0(12) . . . . ?
C15 C16 C17 C18 -175.4(8) . . . . ?
O1 C17 C18 C19 -178.3(8) . . . . ?
C16 C17 C18 C19 2.3(13) . . . . ?
C17 C18 C19 C20 -1.8(14) . . . . ?
C18 C19 C20 C21 -1.0(14) . . . . ?
C19 C20 C21 C16 3.4(14) . . . . ?
C19 C20 C21 C22 -175.5(8) . . . . ?
C17 C16 C21 C20 -2.9(13) . . . . ?
C15 C16 C21 C20 172.8(8) . . . . ?
C17 C16 C21 C22 176.0(8) . . . . ?
C15 C16 C21 C22 -8.4(12) . . . . ?
C20 C21 C22 O3 -10.2(14) . . . . ?
C16 C21 C22 O3 170.9(9) . . . . ?
C20 C21 C22 C23 166.8(8) . . . . ?
C16 C21 C22 C23 -12.1(13) . . . . ?
C13 C14 C23 C24 0.3(13) . . . . ?
C15 C14 C23 C24 -177.3(8) . . . . ?
C13 C14 C23 C22 -179.5(8) . . . . ?
C15 C14 C23 C22 2.9(13) . . . . ?
O3 C22 C23 C24 12.1(14) . . . . ?
C21 C22 C23 C24 -164.9(8) . . . . ?
O3 C22 C23 C14 -168.1(9) . . . . ?
C21 C22 C23 C14 14.9(13) . . . . ?
C14 C23 C24 C25 3.6(14) . . . . ?
C22 C23 C24 C25 -176.7(9) . . . . ?
C23 C24 C25 C26 -4.6(15) . . . . ?
C24 C25 C26 C13 1.8(15) . . . . ?
O4 C13 C26 C25 -177.0(9) . . . . ?
C14 C13 C26 C25 2.2(14) . . . . ?
C17 O1 C27 C28 165.2(7) . . . . ?
C31 N3 C28 C27 94.1(10) . . . . ?
C29 N3 C28 C27 -79.9(10) . . . . ?
O1 C27 C28 N3 -55.0(9) . . . . ?
C31 N3 C29 C30 0.0(10) . . . . ?
C28 N3 C29 C30 174.9(8) . . . . ?
N3 C29 C30 N4 -0.3(10) . . . . ?
C31 N4 C30 C29 0.6(10) . . . . ?
C32 N4 C30 C29 177.4(8) . . . . ?
C30 N4 C31 N3 -0.6(10) . . . . ?
C32 N4 C31 N3 -177.5(7) . . . . ?
C30 N4 C31 Hg2 -174.4(6) . . . . ?
C32 N4 C31 Hg2 8.6(13) . . . . ?
C29 N3 C31 N4 0.4(10) . . . . ?
C28 N3 C31 N4 -174.6(7) . . . . ?
C29 N3 C31 Hg2 174.7(6) . . . . ?
C28 N3 C31 Hg2 -0.2(12) . . . . ?
C8 Hg2 C31 N4 106.1(18) . . . . ?
I1 Hg2 C31 N4 -60.0(8) . . . . ?
C8 Hg2 C31 N3 -67(2) . . . . ?
I1 Hg2 C31 N3 126.9(7) . . . . ?
C31 N4 C32 C33 -137.2(9) . . . . ?
C30 N4 C32 C33 46.3(12) . . . . ?
N4 C32 C33 C38 -101.5(10) . . . . ?
N4 C32 C33 C34 81.1(10) . . . . ?
C38 C33 C34 C35 -1.5(13) . . . . ?
C32 C33 C34 C35 176.0(8) . . . . ?
C33 C34 C35 C36 0.9(13) . . . . ?
C34 C35 C36 C37 0.1(13) . . . . ?
C35 C36 C37 C38 -0.6(14) . . . . ?
C36 C37 C38 C33 0.0(14) . . . . ?
C34 C33 C38 C37 1.0(13) . . . . ?
C32 C33 C38 C37 -176.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.279
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.240
####################################################################### 
# 
# 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_n130521c
_database_code_depnum_ccdc_archive 'CCDC 1012250'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14.50 H15.50 Hg I2 N2 O2.25 S0.25'
_chemical_formula_weight         716.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.9084(19)
_cell_length_b                   14.540(3)
_cell_length_c                   15.730(3)
_cell_angle_alpha                71.470(3)
_cell_angle_beta                 89.982(3)
_cell_angle_gamma                77.678(3)
_cell_volume                     1882.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6498
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.48

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1298
_exptl_absorpt_coefficient_mu    11.492
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.2315
_exptl_absorpt_correction_T_max  0.2607
_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            9505
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6588
_reflns_number_gt                6027
_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)+(0.0858P)²+10.3103P] 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         6588
_refine_ls_number_parameters     421
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.015
_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 0.13298(4) 0.28148(3) 0.31707(2) 0.02139(13) Uani 1 1 d . . .
Hg2 Hg 0.08140(4) 0.64920(2) 0.34974(2) 0.01683(12) Uani 1 1 d . . .
I1 I 0.02633(7) 0.42178(4) 0.41662(4) 0.01767(15) Uani 1 1 d . . .
I2 I 0.43710(8) 0.20010(5) 0.38416(5) 0.02840(18) Uani 1 1 d . . .
I3 I -0.04020(9) 0.14274(6) 0.37264(5) 0.0357(2) Uani 1 1 d . . .
I4 I 0.10699(14) 0.39662(6) 0.14031(5) 0.0562(3) Uani 1 1 d . . .
O1 O 0.2226(7) 0.8627(5) 0.3276(4) 0.0173(13) Uani 1 1 d . A .
O2 O 0.2299(8) 0.7638(5) 0.2095(4) 0.0254(15) Uani 1 1 d . A .
O3 O 0.3315(9) 1.0669(6) -0.0533(5) 0.0348(18) Uani 1 1 d . . .
O4 O 0.0223(8) 0.7335(5) 0.1065(4) 0.0215(14) Uani 1 1 d . A .
N1 N 0.4327(9) 0.5629(5) 0.3716(5) 0.0190(16) Uani 1 1 d D . .
N2 N 0.3662(8) 0.6692(5) 0.4421(5) 0.0154(15) Uani 1 1 d . . .
N3 N -0.2139(9) 0.6931(6) 0.2272(5) 0.0220(17) Uani 1 1 d . . .
N4 N -0.2412(9) 0.7810(6) 0.3147(5) 0.0214(17) Uani 1 1 d . . .
C1 C 0.420(2) 0.5410(14) 0.2245(12) 0.036(2) Uani 0.600(19) 1 d PDU A 1
H1A H 0.3278 0.5924 0.2039 0.054 Uiso 0.600(19) 1 calc PR A 1
H1B H 0.4217 0.4919 0.1954 0.054 Uiso 0.600(19) 1 calc PR A 1
H1C H 0.5084 0.5693 0.2103 0.054 Uiso 0.600(19) 1 calc PR A 1
C2 C 0.423(4) 0.4935(16) 0.3229(13) 0.035(2) Uani 0.600(19) 1 d PDU A 1
H2A H 0.3298 0.4686 0.3373 0.041 Uiso 0.600(19) 1 calc PR A 1
H2B H 0.5102 0.4372 0.3426 0.041 Uiso 0.600(19) 1 calc PR A 1
C1' C 0.563(3) 0.470(2) 0.2732(19) 0.036(2) Uani 0.400(19) 1 d PD A 2
H1'1 H 0.5682 0.5230 0.2194 0.054 Uiso 0.400(19) 1 calc PR A 2
H1'2 H 0.5582 0.4111 0.2583 0.054 Uiso 0.400(19) 1 calc PR A 2
H1'3 H 0.6521 0.4560 0.3130 0.054 Uiso 0.400(19) 1 calc PR A 2
C2' C 0.423(4) 0.499(3) 0.318(3) 0.035(2) Uani 0.400(19) 1 d PD A 2
H2'1 H 0.3384 0.5321 0.2722 0.041 Uiso 0.400(19) 1 calc PR A 2
H2'2 H 0.3964 0.4383 0.3568 0.041 Uiso 0.400(19) 1 calc PR A 2
C3 C 0.5664(10) 0.5762(7) 0.4083(6) 0.020(2) Uani 1 1 d . A .
H3 H 0.6671 0.5449 0.4035 0.024 Uiso 1 1 calc R . .
C4 C 0.5231(10) 0.6425(7) 0.4518(6) 0.020(2) Uani 1 1 d . A .
H4 H 0.5877 0.6656 0.4826 0.024 Uiso 1 1 calc R . .
C5 C 0.3105(10) 0.6212(6) 0.3939(5) 0.0124(17) Uani 1 1 d . A .
C6 C 0.2706(10) 0.7454(6) 0.4750(6) 0.0154(18) Uani 1 1 d . A .
H6A H 0.3062 0.7345 0.5365 0.018 Uiso 1 1 calc R . .
H6B H 0.1646 0.7386 0.4750 0.018 Uiso 1 1 calc R . .
C7 C 0.2773(11) 0.8501(7) 0.4173(6) 0.0184(19) Uani 1 1 d . . .
H7A H 0.2129 0.8988 0.4398 0.022 Uiso 1 1 calc R A .
H7B H 0.3822 0.8588 0.4181 0.022 Uiso 1 1 calc R . .
C8 C 0.2615(10) 0.9380(6) 0.2583(6) 0.0163(18) Uani 1 1 d . . .
C9 C 0.2541(10) 0.9305(7) 0.1723(6) 0.0162(18) Uani 1 1 d . A .
C10 C 0.2124(10) 0.8460(7) 0.1520(6) 0.0175(19) Uani 1 1 d . . .
C11 C 0.1558(10) 0.8623(7) 0.0585(6) 0.0172(18) Uani 1 1 d . A .
C12 C 0.0680(11) 0.8012(7) 0.0371(7) 0.021(2) Uani 1 1 d . . .
C13 C 0.0305(12) 0.8153(8) -0.0524(7) 0.027(2) Uani 1 1 d . A .
H13 H -0.0274 0.7752 -0.0665 0.033 Uiso 1 1 calc R . .
C14 C 0.0772(13) 0.8870(8) -0.1207(7) 0.030(2) Uani 1 1 d . . .
H14 H 0.0523 0.8938 -0.1801 0.036 Uiso 1 1 calc R A .
C15 C 0.1605(12) 0.9491(8) -0.1023(7) 0.026(2) Uani 1 1 d . A .
H15 H 0.1909 0.9979 -0.1488 0.031 Uiso 1 1 calc R . .
C16 C 0.1988(11) 0.9376(7) -0.0125(6) 0.0183(19) Uani 1 1 d . . .
C17 C 0.2849(11) 1.0059(7) 0.0077(6) 0.023(2) Uani 1 1 d . A .
C18 C 0.2986(11) 1.0067(7) 0.1012(6) 0.0206(19) Uani 1 1 d . . .
C19 C 0.3554(12) 1.0815(7) 0.1189(6) 0.024(2) Uani 1 1 d . A .
H19 H 0.3900 1.1283 0.0725 0.029 Uiso 1 1 calc R . .
C20 C 0.3605(12) 1.0865(7) 0.2039(7) 0.025(2) Uani 1 1 d . . .
H20 H 0.3950 1.1381 0.2146 0.030 Uiso 1 1 calc R A .
C21 C 0.3144(11) 1.0149(7) 0.2749(7) 0.023(2) Uani 1 1 d . A .
H21 H 0.3187 1.0184 0.3328 0.027 Uiso 1 1 calc R . .
C22 C -0.0945(11) 0.6870(7) 0.0871(6) 0.022(2) Uani 1 1 d . . .
H22A H -0.0544 0.6437 0.0526 0.027 Uiso 1 1 calc R A .
H22B H -0.1823 0.7371 0.0527 0.027 Uiso 1 1 calc R . .
C23 C -0.1420(11) 0.6272(7) 0.1770(6) 0.022(2) Uani 1 1 d . A .
H23A H -0.2143 0.5897 0.1670 0.026 Uiso 1 1 calc R . .
H23B H -0.0521 0.5802 0.2122 0.026 Uiso 1 1 calc R . .
C24 C -0.1436(11) 0.7096(7) 0.2945(6) 0.020(2) Uani 1 1 d . . .
C25 C -0.3736(12) 0.8075(8) 0.2605(7) 0.028(2) Uani 1 1 d . . .
H25 H -0.4605 0.8556 0.2616 0.034 Uiso 1 1 calc R . .
C26 C -0.3576(11) 0.7534(8) 0.2060(6) 0.025(2) Uani 1 1 d . . .
H26 H -0.4299 0.7560 0.1622 0.030 Uiso 1 1 calc R . .
C27 C -0.2169(13) 0.8235(8) 0.3836(7) 0.030(2) Uani 1 1 d . . .
H27A H -0.1247 0.7829 0.4210 0.036 Uiso 1 1 calc R . .
H27B H -0.3029 0.8200 0.4214 0.036 Uiso 1 1 calc R . .
C28 C -0.200(2) 0.9282(10) 0.3506(9) 0.056(4) Uani 1 1 d . . .
H28A H -0.1132 0.9326 0.3149 0.084 Uiso 1 1 calc R . .
H28B H -0.1855 0.9500 0.4009 0.084 Uiso 1 1 calc R . .
H28C H -0.2919 0.9698 0.3147 0.084 Uiso 1 1 calc R . .
S1 S 0.4249(9) 0.6686(7) 0.9922(5) 0.0611(18) Uani 0.50 1 d PDU B -1
C29 C 0.414(4) 0.710(2) 0.8728(8) 0.060(3) Uani 0.50 1 d PDU B -1
H29A H 0.3501 0.7761 0.8501 0.090 Uiso 0.50 1 calc PR B -1
H29B H 0.3696 0.6659 0.8513 0.090 Uiso 0.50 1 calc PR B -1
H29C H 0.5151 0.7103 0.8523 0.090 Uiso 0.50 1 calc PR B -1
C30 C 0.524(3) 0.5455(13) 1.001(2) 0.060(3) Uani 0.50 1 d PDU B -1
H30A H 0.6266 0.5325 1.0281 0.090 Uiso 0.50 1 calc PR B -1
H30B H 0.5304 0.5391 0.9421 0.090 Uiso 0.50 1 calc PR B -1
H30C H 0.4700 0.4986 1.0374 0.090 Uiso 0.50 1 calc PR B -1
O5 O 0.5246(19) 0.7029(16) 1.0305(13) 0.059(2) Uani 0.50 1 d PDU B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 I3 2.7241(8) . ?
Hg1 I4 2.7320(9) . ?
Hg1 I2 2.7737(9) . ?
Hg1 I1 2.9527(8) . ?
Hg2 C5 2.069(8) . ?
Hg2 C24 2.076(10) . ?
Hg2 I1 3.2806(9) . ?
O1 C8 1.382(11) . ?
O1 C7 1.436(11) . ?
O2 C10 1.226(11) . ?
O3 C17 1.224(12) . ?
O4 C12 1.347(12) . ?
O4 C22 1.436(11) . ?
N1 C5 1.350(12) . ?
N1 C3 1.401(12) . ?
N1 C2' 1.459(10) . ?
N1 C2 1.463(9) . ?
N2 C5 1.338(11) . ?
N2 C4 1.363(12) . ?
N2 C6 1.478(12) . ?
N3 C24 1.341(12) . ?
N3 C26 1.362(13) . ?
N3 C23 1.473(13) . ?
N4 C24 1.325(13) . ?
N4 C25 1.365(13) . ?
N4 C27 1.445(13) . ?
C1 C2 1.479(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1' C2' 1.481(10) . ?
C1' H1'1 0.9600 . ?
C1' H1'2 0.9600 . ?
C1' H1'3 0.9600 . ?
C2' H2'1 0.9700 . ?
C2' H2'2 0.9700 . ?
C3 C4 1.343(14) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C6 C7 1.519(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.394(13) . ?
C8 C21 1.397(14) . ?
C9 C18 1.427(13) . ?
C9 C10 1.481(13) . ?
C10 C11 1.485(12) . ?
C11 C16 1.413(13) . ?
C11 C12 1.414(13) . ?
C12 C13 1.387(14) . ?
C13 C14 1.374(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.483(14) . ?
C17 C18 1.480(14) . ?
C18 C19 1.394(14) . ?
C19 C20 1.362(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(13) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.520(14) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 C26 1.325(15) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.484(16) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
S1 O5 1.335(9) . ?
S1 C29 1.777(10) . ?
S1 C30 1.781(10) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
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
I3 Hg1 I4 119.40(3) . . ?
I3 Hg1 I2 110.55(3) . . ?
I4 Hg1 I2 112.59(3) . . ?
I3 Hg1 I1 104.26(2) . . ?
I4 Hg1 I1 105.30(3) . . ?
I2 Hg1 I1 102.84(2) . . ?
C5 Hg2 C24 167.3(3) . . ?
C5 Hg2 I1 100.1(2) . . ?
C24 Hg2 I1 92.6(2) . . ?
Hg1 I1 Hg2 122.04(2) . . ?
C8 O1 C7 117.4(7) . . ?
C12 O4 C22 117.5(7) . . ?
C5 N1 C3 107.9(7) . . ?
C5 N1 C2' 124.7(16) . . ?
C3 N1 C2' 127.4(17) . . ?
C5 N1 C2 124.8(14) . . ?
C3 N1 C2 127.2(14) . . ?
C2' N1 C2 3(2) . . ?
C5 N2 C4 110.7(8) . . ?
C5 N2 C6 124.4(7) . . ?
C4 N2 C6 124.9(8) . . ?
C24 N3 C26 110.0(9) . . ?
C24 N3 C23 125.4(8) . . ?
C26 N3 C23 124.4(8) . . ?
C24 N4 C25 108.7(8) . . ?
C24 N4 C27 126.9(9) . . ?
C25 N4 C27 124.4(8) . . ?
N1 C2 C1 112.0(15) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C2' C1' H1'1 109.5 . . ?
C2' C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
C2' C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
N1 C2' C1' 116(2) . . ?
N1 C2' H2'1 108.2 . . ?
C1' C2' H2'1 108.2 . . ?
N1 C2' H2'2 108.2 . . ?
C1' C2' H2'2 108.2 . . ?
H2'1 C2' H2'2 107.4 . . ?
C4 C3 N1 107.7(8) . . ?
C4 C3 H3 126.2 . . ?
N1 C3 H3 126.2 . . ?
C3 C4 N2 106.8(8) . . ?
C3 C4 H4 126.6 . . ?
N2 C4 H4 126.6 . . ?
N2 C5 N1 107.0(7) . . ?
N2 C5 Hg2 124.6(6) . . ?
N1 C5 Hg2 127.9(6) . . ?
N2 C6 C7 111.8(7) . . ?
N2 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 C6 107.0(7) . . ?
O1 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
O1 C8 C9 117.0(8) . . ?
O1 C8 C21 121.2(8) . . ?
C9 C8 C21 121.7(8) . . ?
C8 C9 C18 117.0(8) . . ?
C8 C9 C10 124.0(8) . . ?
C18 C9 C10 118.8(8) . . ?
O2 C10 C9 121.3(8) . . ?
O2 C10 C11 120.7(8) . . ?
C9 C10 C11 118.0(7) . . ?
C16 C11 C12 118.5(8) . . ?
C16 C11 C10 118.9(8) . . ?
C12 C11 C10 122.4(8) . . ?
O4 C12 C13 123.8(9) . . ?
O4 C12 C11 116.9(8) . . ?
C13 C12 C11 119.2(9) . . ?
C14 C13 C12 121.5(10) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.8(10) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C16 119.2(9) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 120.8(9) . . ?
C15 C16 C17 119.3(9) . . ?
C11 C16 C17 119.9(8) . . ?
O3 C17 C18 120.3(9) . . ?
O3 C17 C16 120.3(9) . . ?
C18 C17 C16 119.1(8) . . ?
C19 C18 C9 120.7(9) . . ?
C19 C18 C17 119.8(8) . . ?
C9 C18 C17 119.5(8) . . ?
C20 C19 C18 120.4(9) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.6(9) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C8 119.5(9) . . ?
C20 C21 H21 120.3 . . ?
C8 C21 H21 120.3 . . ?
O4 C22 C23 106.8(7) . . ?
O4 C22 H22A 110.4 . . ?
C23 C22 H22A 110.4 . . ?
O4 C22 H22B 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
N3 C23 C22 110.9(8) . . ?
N3 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N4 C24 N3 106.6(9) . . ?
N4 C24 Hg2 124.9(7) . . ?
N3 C24 Hg2 128.2(7) . . ?
C26 C25 N4 108.6(9) . . ?
C26 C25 H25 125.7 . . ?
N4 C25 H25 125.7 . . ?
C25 C26 N3 106.1(9) . . ?
C25 C26 H26 126.9 . . ?
N3 C26 H26 126.9 . . ?
N4 C27 C28 115.5(9) . . ?
N4 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
N4 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
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 . . ?
O5 S1 C29 115.0(15) . . ?
O5 S1 C30 104.3(15) . . ?
C29 S1 C30 93.2(15) . . ?

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
I3 Hg1 I1 Hg2 -159.69(3) . . . . ?
I4 Hg1 I1 Hg2 -33.21(4) . . . . ?
I2 Hg1 I1 Hg2 84.88(3) . . . . ?
C5 Hg2 I1 Hg1 -78.4(2) . . . . ?
C24 Hg2 I1 Hg1 101.2(3) . . . . ?
C5 N1 C2 C1 90(2) . . . . ?
C3 N1 C2 C1 -94(2) . . . . ?
C2' N1 C2 C1 0(40) . . . . ?
C5 N1 C2' C1' 159(2) . . . . ?
C3 N1 C2' C1' -21(5) . . . . ?
C2 N1 C2' C1' -109(43) . . . . ?
C5 N1 C3 C4 -0.3(10) . . . . ?
C2' N1 C3 C4 179(2) . . . . ?
C2 N1 C3 C4 -176.2(13) . . . . ?
N1 C3 C4 N2 0.0(10) . . . . ?
C5 N2 C4 C3 0.2(10) . . . . ?
C6 N2 C4 C3 -176.2(7) . . . . ?
C4 N2 C5 N1 -0.3(9) . . . . ?
C6 N2 C5 N1 176.1(7) . . . . ?
C4 N2 C5 Hg2 -172.8(6) . . . . ?
C6 N2 C5 Hg2 3.6(11) . . . . ?
C3 N1 C5 N2 0.4(9) . . . . ?
C2' N1 C5 N2 -179(2) . . . . ?
C2 N1 C5 N2 176.4(12) . . . . ?
C3 N1 C5 Hg2 172.5(6) . . . . ?
C2' N1 C5 Hg2 -7(2) . . . . ?
C2 N1 C5 Hg2 -11.4(15) . . . . ?
C24 Hg2 C5 N2 51.4(19) . . . . ?
I1 Hg2 C5 N2 -130.4(6) . . . . ?
C24 Hg2 C5 N1 -119.5(16) . . . . ?
I1 Hg2 C5 N1 58.7(7) . . . . ?
C5 N2 C6 C7 -101.6(9) . . . . ?
C4 N2 C6 C7 74.3(11) . . . . ?
C8 O1 C7 C6 -160.3(7) . . . . ?
N2 C6 C7 O1 59.3(9) . . . . ?
C7 O1 C8 C9 159.5(8) . . . . ?
C7 O1 C8 C21 -17.0(12) . . . . ?
O1 C8 C9 C18 -178.2(7) . . . . ?
C21 C8 C9 C18 -1.8(13) . . . . ?
O1 C8 C9 C10 -2.0(12) . . . . ?
C21 C8 C9 C10 174.4(8) . . . . ?
C8 C9 C10 O2 -24.1(14) . . . . ?
C18 C9 C10 O2 152.0(9) . . . . ?
C8 C9 C10 C11 158.9(8) . . . . ?
C18 C9 C10 C11 -25.0(12) . . . . ?
O2 C10 C11 C16 -152.3(9) . . . . ?
C9 C10 C11 C16 24.8(12) . . . . ?
O2 C10 C11 C12 23.8(14) . . . . ?
C9 C10 C11 C12 -159.2(9) . . . . ?
C22 O4 C12 C13 -12.2(14) . . . . ?
C22 O4 C12 C11 166.1(8) . . . . ?
C16 C11 C12 O4 -176.7(8) . . . . ?
C10 C11 C12 O4 7.2(13) . . . . ?
C16 C11 C12 C13 1.7(14) . . . . ?
C10 C11 C12 C13 -174.4(9) . . . . ?
O4 C12 C13 C14 178.5(9) . . . . ?
C11 C12 C13 C14 0.2(15) . . . . ?
C12 C13 C14 C15 -1.4(17) . . . . ?
C13 C14 C15 C16 0.6(16) . . . . ?
C14 C15 C16 C11 1.3(15) . . . . ?
C14 C15 C16 C17 -178.4(9) . . . . ?
C12 C11 C16 C15 -2.4(14) . . . . ?
C10 C11 C16 C15 173.8(9) . . . . ?
C12 C11 C16 C17 177.3(9) . . . . ?
C10 C11 C16 C17 -6.5(13) . . . . ?
C15 C16 C17 O3 -5.2(15) . . . . ?
C11 C16 C17 O3 175.1(9) . . . . ?
C15 C16 C17 C18 168.2(9) . . . . ?
C11 C16 C17 C18 -11.5(14) . . . . ?
C8 C9 C18 C19 3.7(13) . . . . ?
C10 C9 C18 C19 -172.7(9) . . . . ?
C8 C9 C18 C17 -176.6(8) . . . . ?
C10 C9 C18 C17 7.0(12) . . . . ?
O3 C17 C18 C19 4.4(14) . . . . ?
C16 C17 C18 C19 -169.0(9) . . . . ?
O3 C17 C18 C9 -175.3(9) . . . . ?
C16 C17 C18 C9 11.3(13) . . . . ?
C9 C18 C19 C20 -4.1(15) . . . . ?
C17 C18 C19 C20 176.2(9) . . . . ?
C18 C19 C20 C21 2.4(15) . . . . ?
C19 C20 C21 C8 -0.5(15) . . . . ?
O1 C8 C21 C20 176.5(8) . . . . ?
C9 C8 C21 C20 0.3(14) . . . . ?
C12 O4 C22 C23 -171.4(8) . . . . ?
C24 N3 C23 C22 -100.4(10) . . . . ?
C26 N3 C23 C22 73.0(11) . . . . ?
O4 C22 C23 N3 64.3(10) . . . . ?
C25 N4 C24 N3 1.0(10) . . . . ?
C27 N4 C24 N3 179.5(9) . . . . ?
C25 N4 C24 Hg2 175.1(7) . . . . ?
C27 N4 C24 Hg2 -6.4(13) . . . . ?
C26 N3 C24 N4 -1.0(10) . . . . ?
C23 N3 C24 N4 173.2(8) . . . . ?
C26 N3 C24 Hg2 -174.9(7) . . . . ?
C23 N3 C24 Hg2 -0.6(13) . . . . ?
C5 Hg2 C24 N4 -57(2) . . . . ?
I1 Hg2 C24 N4 125.0(8) . . . . ?
C5 Hg2 C24 N3 116.0(16) . . . . ?
I1 Hg2 C24 N3 -62.2(8) . . . . ?
C24 N4 C25 C26 -0.7(11) . . . . ?
C27 N4 C25 C26 -179.2(9) . . . . ?
N4 C25 C26 N3 0.0(11) . . . . ?
C24 N3 C26 C25 0.6(11) . . . . ?
C23 N3 C26 C25 -173.7(8) . . . . ?
C24 N4 C27 C28 111.2(12) . . . . ?
C25 N4 C27 C28 -70.6(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         4.015
_refine_diff_density_min         -2.798
_refine_diff_density_rms         0.314
####################################################################### 
# 
# 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_n130529a
_database_code_depnum_ccdc_archive 'CCDC 1012251'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H43 Hg2 I4 N6 O5.50 S1.50'
_chemical_formula_weight         1736.74

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'
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'
S S 0.1246 0.1234 '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                   12.5139(8)
_cell_length_b                   26.9719(17)
_cell_length_c                   16.5460(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4180(10)
_cell_angle_gamma                90.00
_cell_volume                     5579.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.89

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3228
_exptl_absorpt_coefficient_mu    7.813
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.3337
_exptl_absorpt_correction_T_max  0.3679
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28565
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9822
_reflns_number_gt                8121
_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. 
The unit cell contains 6 DMSO molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON.
;

_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)+(0.0994P)²+60.4521P] 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         9822
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.96190(3) 0.692912(16) 0.44162(3) 0.02224(14) Uani 1 1 d . . .
Hg2 Hg 0.70994(4) 0.811313(17) 0.59115(3) 0.02881(15) Uani 1 1 d . . .
I3 I 0.80371(6) 0.84275(4) 0.73544(5) 0.0382(2) Uani 1 1 d . . .
I4 I 0.59999(6) 0.72238(3) 0.61381(5) 0.0344(2) Uani 1 1 d . . .
I5 I 0.57349(7) 0.87416(4) 0.50368(5) 0.0406(2) Uani 1 1 d . . .
I6 I 0.87724(10) 0.79780(5) 0.48579(7) 0.0647(3) Uani 1 1 d . . .
O2 O 0.9768(6) 0.5871(3) 0.4624(5) 0.0281(18) Uani 1 1 d . . .
O4 O 0.8789(6) 0.6100(3) 0.5935(5) 0.0242(17) Uani 1 1 d . . .
N5 N 1.1602(7) 0.6915(3) 0.5568(5) 0.0151(18) Uani 1 1 d . . .
O1 O 0.9860(6) 0.5881(3) 0.3046(5) 0.0250(17) Uani 1 1 d . . .
N4 N 1.0143(7) 0.6918(3) 0.6240(5) 0.0160(18) Uani 1 1 d . . .
N3 N 0.8926(7) 0.6801(3) 0.2615(5) 0.0202(19) Uani 1 1 d . . .
N2 N 0.7555(8) 0.6905(3) 0.3366(6) 0.024(2) Uani 1 1 d . . .
C32 C 1.0517(9) 0.6913(4) 0.5485(8) 0.028(3) Uani 1 1 d . . .
C7 C 0.8607(9) 0.6859(4) 0.3391(7) 0.023(2) Uani 1 1 d . . .
O3 O 0.7717(8) 0.4134(3) 0.4482(6) 0.045(2) Uani 1 1 d . . .
C14 C 1.0015(9) 0.6657(4) 0.2378(7) 0.024(2) Uani 1 1 d . . .
H14A H 1.0551 0.6756 0.2806 0.028 Uiso 1 1 calc R . .
H14B H 1.0191 0.6826 0.1870 0.028 Uiso 1 1 calc R . .
C31 C 0.9025(9) 0.6907(4) 0.6441(7) 0.022(2) Uani 1 1 d . . .
H31A H 0.8582 0.7033 0.5975 0.027 Uiso 1 1 calc R . .
H31B H 0.8918 0.7131 0.6906 0.027 Uiso 1 1 calc R . .
C13 C 0.7133(9) 0.6851(4) 0.2563(7) 0.027(3) Uani 1 1 d . . .
C33 C 1.1933(10) 0.6912(4) 0.6384(7) 0.024(2) Uani 1 1 d . . .
C40 C 1.2293(9) 0.7349(4) 0.4370(6) 0.022(2) Uani 1 1 d . . .
C18 C 0.9174(9) 0.5517(4) 0.4544(7) 0.025(2) Uani 1 1 d . . .
C35 C 1.1038(10) 0.6880(4) 0.7658(7) 0.026(3) Uani 1 1 d . . .
H35 H 1.0404 0.6875 0.7955 0.031 Uiso 1 1 calc R . .
C39 C 1.2300(9) 0.6888(4) 0.4882(7) 0.021(2) Uani 1 1 d . . .
H39A H 1.2076 0.6604 0.4537 0.025 Uiso 1 1 calc R . .
H39B H 1.3041 0.6825 0.5089 0.025 Uiso 1 1 calc R . .
C34 C 1.0988(9) 0.6904(4) 0.6837(7) 0.023(2) Uani 1 1 d . . .
C12 C 0.6101(10) 0.6865(4) 0.2251(7) 0.026(3) Uani 1 1 d . . .
H12 H 0.5510 0.6916 0.2584 0.032 Uiso 1 1 calc R . .
N6 N 1.1379(8) 0.7441(4) 0.3957(5) 0.028(2) Uani 1 1 d . . .
C8 C 0.8017(9) 0.6799(4) 0.2090(6) 0.019(2) Uani 1 1 d . . .
C15 C 1.0039(9) 0.6094(4) 0.2261(7) 0.024(2) Uani 1 1 d . . .
H15A H 0.9472 0.5989 0.1862 0.029 Uiso 1 1 calc R . .
H15B H 1.0740 0.5987 0.2066 0.029 Uiso 1 1 calc R . .
C38 C 1.2938(10) 0.6901(4) 0.6769(8) 0.032(3) Uani 1 1 d . . .
H38 H 1.3572 0.6912 0.6473 0.039 Uiso 1 1 calc R . .
C9 C 0.7897(10) 0.6733(4) 0.1257(7) 0.030(3) Uani 1 1 d . . .
H9 H 0.8490 0.6682 0.0927 0.036 Uiso 1 1 calc R . .
C30 C 0.8656(9) 0.6391(4) 0.6652(7) 0.025(2) Uani 1 1 d . . .
H30A H 0.9094 0.6255 0.7112 0.029 Uiso 1 1 calc R . .
H30B H 0.7897 0.6394 0.6798 0.029 Uiso 1 1 calc R . .
C19 C 0.8596(9) 0.5327(4) 0.5266(8) 0.026(3) Uani 1 1 d . . .
C17 C 0.9135(9) 0.5214(4) 0.3780(7) 0.024(2) Uani 1 1 d . . .
C20 C 0.8478(9) 0.5611(4) 0.5982(8) 0.028(3) Uani 1 1 d . . .
C24 C 0.8200(9) 0.4833(4) 0.5263(8) 0.030(3) Uani 1 1 d . . .
C44 C 1.3160(10) 0.7669(5) 0.4366(7) 0.033(3) Uani 1 1 d . . .
H44 H 1.3800 0.7598 0.4673 0.040 Uiso 1 1 calc R . .
C10 C 0.6878(10) 0.6745(5) 0.0948(7) 0.029(3) Uani 1 1 d . . .
H10 H 0.6762 0.6713 0.0380 0.035 Uiso 1 1 calc R . .
C26 C 0.8693(9) 0.4734(4) 0.3776(8) 0.031(3) Uani 1 1 d . . .
C16 C 0.9521(9) 0.5397(4) 0.3061(7) 0.023(2) Uani 1 1 d . . .
C21 C 0.8053(10) 0.5406(4) 0.6631(8) 0.030(3) Uani 1 1 d . . .
H21 H 0.7987 0.5600 0.7106 0.036 Uiso 1 1 calc R . .
C6 C 0.6848(10) 0.6931(5) 0.4065(8) 0.038(3) Uani 1 1 d . . .
H6A H 0.6314 0.7198 0.3971 0.045 Uiso 1 1 calc R . .
H6B H 0.7282 0.7014 0.4561 0.045 Uiso 1 1 calc R . .
C28 C 0.9161(10) 0.4605(5) 0.2413(8) 0.036(3) Uani 1 1 d . . .
H28 H 0.9194 0.4393 0.1956 0.044 Uiso 1 1 calc R . .
C11 C 0.5970(12) 0.6803(5) 0.1435(8) 0.038(3) Uani 1 1 d . . .
H11 H 0.5271 0.6798 0.1188 0.046 Uiso 1 1 calc R . .
C29 C 0.9573(10) 0.5086(4) 0.2375(7) 0.032(3) Uani 1 1 d . . .
H29 H 0.9884 0.5201 0.1896 0.038 Uiso 1 1 calc R . .
C37 C 1.2977(11) 0.6873(5) 0.7598(8) 0.038(3) Uani 1 1 d . . .
H37 H 1.3652 0.6860 0.7882 0.046 Uiso 1 1 calc R . .
C36 C 1.2017(11) 0.6863(5) 0.8042(8) 0.035(3) Uani 1 1 d . . .
H36 H 1.2068 0.6844 0.8616 0.042 Uiso 1 1 calc R . .
C23 C 0.7796(10) 0.4630(5) 0.5956(9) 0.038(3) Uani 1 1 d . . .
H23 H 0.7585 0.4292 0.5958 0.045 Uiso 1 1 calc R . .
C43 C 1.3065(12) 0.8109(5) 0.3888(8) 0.038(3) Uani 1 1 d . . .
H43 H 1.3657 0.8327 0.3849 0.046 Uiso 1 1 calc R . .
C22 C 0.7699(11) 0.4905(5) 0.6627(10) 0.045(4) Uani 1 1 d . . .
H22 H 0.7397 0.4766 0.7094 0.054 Uiso 1 1 calc R . .
C25 C 0.8195(10) 0.4537(4) 0.4515(8) 0.033(3) Uani 1 1 d . . .
C27 C 0.8708(11) 0.4436(4) 0.3102(8) 0.035(3) Uani 1 1 d . . .
H27 H 0.8405 0.4113 0.3113 0.043 Uiso 1 1 calc R . .
C1 C 0.6269(10) 0.6437(6) 0.4187(10) 0.048(4) Uani 1 1 d . . .
C42 C 1.2113(13) 0.8212(5) 0.3485(8) 0.045(4) Uani 1 1 d . . .
H42 H 1.2008 0.8515 0.3198 0.055 Uiso 1 1 calc R . .
C41 C 1.1299(12) 0.7856(6) 0.3511(8) 0.047(4) Uani 1 1 d . . .
H41 H 1.0657 0.7912 0.3197 0.056 Uiso 1 1 calc R . .
N1 N 0.6734(12) 0.6022(7) 0.403(2) 0.160(13) Uani 1 1 d . . .
C5 C 0.5216(13) 0.6462(8) 0.4297(15) 0.096(9) Uani 1 1 d . . .
H5 H 0.4835 0.6766 0.4284 0.116 Uiso 1 1 calc R . .
C3 C 0.5183(19) 0.5575(12) 0.4343(18) 0.119(11) Uani 1 1 d . . .
H3 H 0.4832 0.5267 0.4421 0.143 Uiso 1 1 calc R . .
C4 C 0.4699(18) 0.5990(12) 0.4438(16) 0.113(12) Uani 1 1 d . . .
H4 H 0.3982 0.5988 0.4605 0.136 Uiso 1 1 calc R . .
C2 C 0.6215(15) 0.5594(10) 0.413(3) 0.19(2) Uani 1 1 d . . .
H2 H 0.6584 0.5292 0.4042 0.225 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 C32 2.055(14) . ?
Hg1 C7 2.082(11) . ?
Hg1 I6 3.1185(13) . ?
Hg2 I3 2.7495(9) . ?
Hg2 I5 2.7704(10) . ?
Hg2 I4 2.7984(9) . ?
Hg2 I6 2.8041(13) . ?
O2 C18 1.215(13) . ?
O4 C20 1.378(13) . ?
O4 C30 1.437(13) . ?
N5 C32 1.359(15) . ?
N5 C33 1.394(14) . ?
N5 C39 1.464(13) . ?
O1 C16 1.372(13) . ?
O1 C15 1.446(13) . ?
N4 C32 1.353(15) . ?
N4 C34 1.416(15) . ?
N4 C31 1.452(14) . ?
N3 C7 1.370(15) . ?
N3 C8 1.401(14) . ?
N3 C14 1.485(14) . ?
N2 C7 1.322(15) . ?
N2 C13 1.416(15) . ?
N2 C6 1.486(15) . ?
O3 C25 1.242(15) . ?
C14 C15 1.533(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C31 C30 1.514(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C13 C12 1.371(17) . ?
C13 C8 1.390(16) . ?
C33 C38 1.386(18) . ?
C33 C34 1.427(16) . ?
C40 N6 1.330(15) . ?
C40 C44 1.387(16) . ?
C40 C39 1.503(15) . ?
C18 C17 1.505(16) . ?
C18 C19 1.511(16) . ?
C35 C36 1.357(18) . ?
C35 C34 1.359(16) . ?
C35 H35 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C12 C11 1.364(17) . ?
C12 H12 0.9500 . ?
N6 C41 1.342(17) . ?
C8 C9 1.392(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C38 C37 1.372(19) . ?
C38 H38 0.9500 . ?
C9 C10 1.353(17) . ?
C9 H9 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C19 C24 1.422(15) . ?
C19 C20 1.424(17) . ?
C17 C16 1.393(16) . ?
C17 C26 1.408(16) . ?
C20 C21 1.338(17) . ?
C24 C23 1.386(18) . ?
C24 C25 1.472(18) . ?
C44 C43 1.428(18) . ?
C44 H44 0.9500 . ?
C10 C11 1.43(2) . ?
C10 H10 0.9500 . ?
C26 C27 1.376(18) . ?
C26 C25 1.492(18) . ?
C16 C29 1.415(16) . ?
C21 C22 1.422(17) . ?
C21 H21 0.9500 . ?
C6 C1 1.53(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C28 C27 1.372(19) . ?
C28 C29 1.397(18) . ?
C28 H28 0.9500 . ?
C11 H11 0.9500 . ?
C29 H29 0.9500 . ?
C37 C36 1.44(2) . ?
C37 H37 0.9500 . ?
C36 H36 0.9500 . ?
C23 C22 1.34(2) . ?
C23 H23 0.9500 . ?
C43 C42 1.37(2) . ?
C43 H43 0.9500 . ?
C22 H22 0.9500 . ?
C27 H27 0.9500 . ?
C1 N1 1.29(3) . ?
C1 C5 1.34(2) . ?
C42 C41 1.402(19) . ?
C42 H42 0.9500 . ?
C41 H41 0.9500 . ?
N1 C2 1.34(2) . ?
C5 C4 1.45(3) . ?
C5 H5 0.9500 . ?
C3 C4 1.29(4) . ?
C3 C2 1.36(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 Hg1 C7 172.1(4) . . ?
C32 Hg1 I6 89.8(3) . . ?
C7 Hg1 I6 94.2(3) . . ?
I3 Hg2 I5 119.73(3) . . ?
I3 Hg2 I4 110.02(3) . . ?
I5 Hg2 I4 107.39(3) . . ?
I3 Hg2 I6 106.11(3) . . ?
I5 Hg2 I6 102.39(3) . . ?
I4 Hg2 I6 110.86(3) . . ?
Hg2 I6 Hg1 122.25(5) . . ?
C20 O4 C30 115.6(8) . . ?
C32 N5 C33 110.7(10) . . ?
C32 N5 C39 123.2(10) . . ?
C33 N5 C39 126.0(9) . . ?
C16 O1 C15 117.0(8) . . ?
C32 N4 C34 111.5(9) . . ?
C32 N4 C31 125.8(9) . . ?
C34 N4 C31 122.6(8) . . ?
C7 N3 C8 108.6(9) . . ?
C7 N3 C14 125.7(9) . . ?
C8 N3 C14 124.5(9) . . ?
C7 N2 C13 110.5(9) . . ?
C7 N2 C6 127.2(10) . . ?
C13 N2 C6 121.6(10) . . ?
N4 C32 N5 106.8(11) . . ?
N4 C32 Hg1 126.7(8) . . ?
N5 C32 Hg1 126.5(9) . . ?
N2 C7 N3 108.2(10) . . ?
N2 C7 Hg1 126.0(9) . . ?
N3 C7 Hg1 125.6(8) . . ?
N3 C14 C15 108.4(8) . . ?
N3 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
N3 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N4 C31 C30 112.2(9) . . ?
N4 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
N4 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C12 C13 C8 123.4(11) . . ?
C12 C13 N2 131.2(11) . . ?
C8 C13 N2 105.3(10) . . ?
C38 C33 N5 132.2(11) . . ?
C38 C33 C34 120.9(11) . . ?
N5 C33 C34 106.8(10) . . ?
N6 C40 C44 122.4(11) . . ?
N6 C40 C39 115.4(9) . . ?
C44 C40 C39 122.1(10) . . ?
O2 C18 C17 121.1(10) . . ?
O2 C18 C19 119.4(11) . . ?
C17 C18 C19 118.7(9) . . ?
C36 C35 C34 118.2(12) . . ?
C36 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
N5 C39 C40 114.0(8) . . ?
N5 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
N5 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C35 C34 N4 134.4(11) . . ?
C35 C34 C33 121.5(11) . . ?
N4 C34 C33 104.2(9) . . ?
C11 C12 C13 116.2(12) . . ?
C11 C12 H12 121.9 . . ?
C13 C12 H12 121.9 . . ?
C40 N6 C41 118.8(10) . . ?
C13 C8 C9 121.0(11) . . ?
C13 C8 N3 107.2(9) . . ?
C9 C8 N3 131.7(10) . . ?
O1 C15 C14 106.0(9) . . ?
O1 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
O1 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C37 C38 C33 117.0(12) . . ?
C37 C38 H38 121.5 . . ?
C33 C38 H38 121.5 . . ?
C10 C9 C8 115.6(12) . . ?
C10 C9 H9 122.2 . . ?
C8 C9 H9 122.2 . . ?
O4 C30 C31 105.3(8) . . ?
O4 C30 H30A 110.7 . . ?
C31 C30 H30A 110.7 . . ?
O4 C30 H30B 110.7 . . ?
C31 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
C24 C19 C20 117.3(11) . . ?
C24 C19 C18 119.5(11) . . ?
C20 C19 C18 123.0(9) . . ?
C16 C17 C26 118.2(11) . . ?
C16 C17 C18 121.7(10) . . ?
C26 C17 C18 120.1(10) . . ?
C21 C20 O4 124.3(11) . . ?
C21 C20 C19 120.2(11) . . ?
O4 C20 C19 115.4(10) . . ?
C23 C24 C19 120.4(12) . . ?
C23 C24 C25 119.6(11) . . ?
C19 C24 C25 120.0(11) . . ?
C40 C44 C43 118.2(12) . . ?
C40 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C9 C10 C11 123.3(11) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C27 C26 C17 121.5(12) . . ?
C27 C26 C25 118.5(11) . . ?
C17 C26 C25 120.1(11) . . ?
O1 C16 C17 118.1(10) . . ?
O1 C16 C29 121.7(10) . . ?
C17 C16 C29 120.2(10) . . ?
C20 C21 C22 121.6(12) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
N2 C6 C1 111.2(11) . . ?
N2 C6 H6A 109.4 . . ?
C1 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C27 C28 C29 120.9(12) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C12 C11 C10 120.4(12) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C28 C29 C16 119.0(11) . . ?
C28 C29 H29 120.5 . . ?
C16 C29 H29 120.5 . . ?
C38 C37 C36 121.2(12) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C35 C36 C37 121.2(12) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C22 C23 C24 121.0(12) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C42 C43 C44 119.3(12) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C23 C22 C21 119.2(12) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
O3 C25 C24 119.8(11) . . ?
O3 C25 C26 119.5(11) . . ?
C24 C25 C26 120.6(10) . . ?
C28 C27 C26 119.9(11) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N1 C1 C5 121.6(16) . . ?
N1 C1 C6 120.4(13) . . ?
C5 C1 C6 116.6(16) . . ?
C43 C42 C41 117.7(13) . . ?
C43 C42 H42 121.2 . . ?
C41 C42 H42 121.2 . . ?
N6 C41 C42 123.4(13) . . ?
N6 C41 H41 118.3 . . ?
C42 C41 H41 118.3 . . ?
C1 N1 C2 120(2) . . ?
C1 C5 C4 115(2) . . ?
C1 C5 H5 122.4 . . ?
C4 C5 H5 122.4 . . ?
C4 C3 C2 117(2) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 121.9(19) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
N1 C2 C3 123(3) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?

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
I3 Hg2 I6 Hg1 104.14(5) . . . . ?
I5 Hg2 I6 Hg1 -129.56(4) . . . . ?
I4 Hg2 I6 Hg1 -15.29(6) . . . . ?
C32 Hg1 I6 Hg2 -80.8(3) . . . . ?
C7 Hg1 I6 Hg2 92.4(3) . . . . ?
C34 N4 C32 N5 -2.4(11) . . . . ?
C31 N4 C32 N5 -178.6(8) . . . . ?
C34 N4 C32 Hg1 -180.0(7) . . . . ?
C31 N4 C32 Hg1 3.8(14) . . . . ?
C33 N5 C32 N4 1.2(11) . . . . ?
C39 N5 C32 N4 177.1(8) . . . . ?
C33 N5 C32 Hg1 178.8(7) . . . . ?
C39 N5 C32 Hg1 -5.3(13) . . . . ?
C7 Hg1 C32 N4 -57(4) . . . . ?
I6 Hg1 C32 N4 63.5(8) . . . . ?
C7 Hg1 C32 N5 126(3) . . . . ?
I6 Hg1 C32 N5 -113.6(8) . . . . ?
C13 N2 C7 N3 3.3(12) . . . . ?
C6 N2 C7 N3 174.2(10) . . . . ?
C13 N2 C7 Hg1 177.9(8) . . . . ?
C6 N2 C7 Hg1 -11.3(16) . . . . ?
C8 N3 C7 N2 -1.6(12) . . . . ?
C14 N3 C7 N2 -169.7(9) . . . . ?
C8 N3 C7 Hg1 -176.2(7) . . . . ?
C14 N3 C7 Hg1 15.8(15) . . . . ?
C32 Hg1 C7 N2 66(4) . . . . ?
I6 Hg1 C7 N2 -54.4(9) . . . . ?
C32 Hg1 C7 N3 -121(3) . . . . ?
I6 Hg1 C7 N3 119.2(9) . . . . ?
C7 N3 C14 C15 94.1(12) . . . . ?
C8 N3 C14 C15 -72.1(12) . . . . ?
C32 N4 C31 C30 97.9(12) . . . . ?
C34 N4 C31 C30 -77.9(12) . . . . ?
C7 N2 C13 C12 179.3(12) . . . . ?
C6 N2 C13 C12 7.8(18) . . . . ?
C7 N2 C13 C8 -3.7(12) . . . . ?
C6 N2 C13 C8 -175.1(10) . . . . ?
C32 N5 C33 C38 178.2(11) . . . . ?
C39 N5 C33 C38 2.3(18) . . . . ?
C32 N5 C33 C34 0.4(11) . . . . ?
C39 N5 C33 C34 -175.4(9) . . . . ?
C32 N5 C39 C40 70.3(12) . . . . ?
C33 N5 C39 C40 -114.4(11) . . . . ?
N6 C40 C39 N5 -67.8(13) . . . . ?
C44 C40 C39 N5 108.9(12) . . . . ?
C36 C35 C34 N4 178.7(11) . . . . ?
C36 C35 C34 C33 -0.1(16) . . . . ?
C32 N4 C34 C35 -176.4(11) . . . . ?
C31 N4 C34 C35 -0.1(17) . . . . ?
C32 N4 C34 C33 2.6(11) . . . . ?
C31 N4 C34 C33 178.9(9) . . . . ?
C38 C33 C34 C35 -0.6(16) . . . . ?
N5 C33 C34 C35 177.4(9) . . . . ?
C38 C33 C34 N4 -179.8(10) . . . . ?
N5 C33 C34 N4 -1.7(10) . . . . ?
C8 C13 C12 C11 2.8(17) . . . . ?
N2 C13 C12 C11 179.4(11) . . . . ?
C44 C40 N6 C41 0.8(18) . . . . ?
C39 C40 N6 C41 177.5(11) . . . . ?
C12 C13 C8 C9 -3.3(17) . . . . ?
N2 C13 C8 C9 179.4(10) . . . . ?
C12 C13 C8 N3 179.9(10) . . . . ?
N2 C13 C8 N3 2.5(11) . . . . ?
C7 N3 C8 C13 -0.7(11) . . . . ?
C14 N3 C8 C13 167.5(9) . . . . ?
C7 N3 C8 C9 -177.1(11) . . . . ?
C14 N3 C8 C9 -8.8(17) . . . . ?
C16 O1 C15 C14 160.5(9) . . . . ?
N3 C14 C15 O1 -64.1(11) . . . . ?
N5 C33 C38 C37 -176.4(11) . . . . ?
C34 C33 C38 C37 1.1(17) . . . . ?
C13 C8 C9 C10 2.8(16) . . . . ?
N3 C8 C9 C10 178.7(11) . . . . ?
C20 O4 C30 C31 -178.7(9) . . . . ?
N4 C31 C30 O4 -61.6(11) . . . . ?
O2 C18 C19 C24 -159.0(11) . . . . ?
C17 C18 C19 C24 11.4(15) . . . . ?
O2 C18 C19 C20 17.2(17) . . . . ?
C17 C18 C19 C20 -172.4(10) . . . . ?
O2 C18 C17 C16 -18.7(17) . . . . ?
C19 C18 C17 C16 171.0(10) . . . . ?
O2 C18 C17 C26 161.7(11) . . . . ?
C19 C18 C17 C26 -8.5(15) . . . . ?
C30 O4 C20 C21 1.4(16) . . . . ?
C30 O4 C20 C19 179.0(10) . . . . ?
C24 C19 C20 C21 3.0(17) . . . . ?
C18 C19 C20 C21 -173.3(11) . . . . ?
C24 C19 C20 O4 -174.7(10) . . . . ?
C18 C19 C20 O4 9.0(16) . . . . ?
C20 C19 C24 C23 -5.0(17) . . . . ?
C18 C19 C24 C23 171.4(11) . . . . ?
C20 C19 C24 C25 173.7(11) . . . . ?
C18 C19 C24 C25 -10.0(17) . . . . ?
N6 C40 C44 C43 -1.0(18) . . . . ?
C39 C40 C44 C43 -177.4(11) . . . . ?
C8 C9 C10 C11 -2.3(18) . . . . ?
C16 C17 C26 C27 4.6(17) . . . . ?
C18 C17 C26 C27 -175.8(11) . . . . ?
C16 C17 C26 C25 -175.4(11) . . . . ?
C18 C17 C26 C25 4.2(16) . . . . ?
C15 O1 C16 C17 -167.1(10) . . . . ?
C15 O1 C16 C29 13.9(15) . . . . ?
C26 C17 C16 O1 174.1(10) . . . . ?
C18 C17 C16 O1 -5.5(16) . . . . ?
C26 C17 C16 C29 -6.9(17) . . . . ?
C18 C17 C16 C29 173.5(11) . . . . ?
O4 C20 C21 C22 176.9(12) . . . . ?
C19 C20 C21 C22 -0.7(19) . . . . ?
C7 N2 C6 C1 -103.3(13) . . . . ?
C13 N2 C6 C1 66.6(14) . . . . ?
C13 C12 C11 C10 -2.2(17) . . . . ?
C9 C10 C11 C12 2.1(19) . . . . ?
C27 C28 C29 C16 0.2(19) . . . . ?
O1 C16 C29 C28 -176.4(11) . . . . ?
C17 C16 C29 C28 4.6(18) . . . . ?
C33 C38 C37 C36 -0.8(18) . . . . ?
C34 C35 C36 C37 0.4(17) . . . . ?
C38 C37 C36 C35 0.1(19) . . . . ?
C19 C24 C23 C22 5(2) . . . . ?
C25 C24 C23 C22 -173.9(13) . . . . ?
C40 C44 C43 C42 3.2(19) . . . . ?
C24 C23 C22 C21 -2(2) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C23 C24 C25 O3 8.6(19) . . . . ?
C19 C24 C25 O3 -170.0(12) . . . . ?
C23 C24 C25 C26 -175.8(12) . . . . ?
C19 C24 C25 C26 5.5(18) . . . . ?
C27 C26 C25 O3 -7.0(18) . . . . ?
C17 C26 C25 O3 173.0(12) . . . . ?
C27 C26 C25 C24 177.4(12) . . . . ?
C17 C26 C25 C24 -2.6(17) . . . . ?
C29 C28 C27 C26 -2(2) . . . . ?
C17 C26 C27 C28 0.0(19) . . . . ?
C25 C26 C27 C28 -179.9(12) . . . . ?
N2 C6 C1 N1 34(2) . . . . ?
N2 C6 C1 C5 -132.9(17) . . . . ?
C44 C43 C42 C41 -5(2) . . . . ?
C40 N6 C41 C42 -3(2) . . . . ?
C43 C42 C41 N6 5(2) . . . . ?
C5 C1 N1 C2 -13(4) . . . . ?
C6 C1 N1 C2 -179(3) . . . . ?
N1 C1 C5 C4 16(3) . . . . ?
C6 C1 C5 C4 -178.0(18) . . . . ?
C2 C3 C4 C5 2(5) . . . . ?
C1 C5 C4 C3 -10(4) . . . . ?
C1 N1 C2 C3 4(6) . . . . ?
C4 C3 C2 N1 1(6) . . . . ?


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.001 0.000 0.500 769.1 124.9
2 -0.028 0.500 0.000 769.3 127.5
_platon_squeeze_details          
; 
The unit cell contains 6 DMSO molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON.
;




_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.488
_refine_diff_density_min         -5.397
_refine_diff_density_rms         0.271
####################################################################### 
# 
# 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_n130325b
_database_code_depnum_ccdc_archive 'CCDC 1012252'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Ag F6 N4 O4 P'
_chemical_formula_weight         737.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   14.9034(12)
_cell_length_b                   14.5799(12)
_cell_length_c                   15.1148(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.7760(10)
_cell_angle_gamma                90.00
_cell_volume                     2905.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9156
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      28.34

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8650
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14685
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5112
_reflns_number_gt                4694
_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)+(0.0542P)²+1.4719P] 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         5112
_refine_ls_number_parameters     419
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.245760(15) 0.847425(13) 0.262950(17) 0.03158(10) Uani 1 1 d . . .
P1 P 0.66853(5) 0.79249(5) 0.08988(5) 0.02634(16) Uani 1 1 d . . .
F1 F 0.65958(12) 0.82249(12) 0.18757(13) 0.0396(4) Uani 1 1 d . . .
F2 F 0.74040(12) 0.87866(11) 0.10316(13) 0.0392(4) Uani 1 1 d . . .
F3 F 0.67798(13) 0.76282(14) -0.00781(13) 0.0501(5) Uani 1 1 d . . .
F4 F 0.59677(13) 0.70641(11) 0.07578(14) 0.0440(4) Uani 1 1 d . . .
F5 F 0.57120(14) 0.85332(14) 0.02283(16) 0.0553(5) Uani 1 1 d . . .
F6 F 0.76583(12) 0.73237(11) 0.15740(13) 0.0396(4) Uani 1 1 d . . .
O1 O 0.37761(12) 0.69983(11) 0.17350(13) 0.0238(4) Uani 1 1 d . A .
O2 O 0.18575(13) 0.74846(12) 0.07304(13) 0.0270(4) Uani 1 1 d . A .
O3 O 0.10369(16) 0.46949(14) -0.17344(15) 0.0401(5) Uani 1 1 d . . .
O4 O 0.00402(13) 0.74310(12) 0.06010(13) 0.0265(4) Uani 1 1 d . A .
N1 N 0.31822(19) 0.98898(17) 0.1548(2) 0.0514(8) Uani 1 1 d D . .
N2 N 0.43105(15) 0.88830(14) 0.22997(15) 0.0238(4) Uani 1 1 d . . .
N3 N 0.05414(16) 0.76314(15) 0.26629(16) 0.0281(5) Uani 1 1 d . . .
N4 N 0.19030(18) 0.69816(16) 0.37201(16) 0.0310(5) Uani 1 1 d . . .
C1 C 0.2237(4) 1.1142(5) 0.1668(4) 0.0435(17) Uani 0.578(9) 1 d PD A 1
H1A H 0.2348 1.0899 0.2316 0.065 Uiso 0.578(9) 1 calc PR A 1
H1B H 0.1590 1.1472 0.1353 0.065 Uiso 0.578(9) 1 calc PR A 1
H1C H 0.2789 1.1562 0.1767 0.065 Uiso 0.578(9) 1 calc PR A 1
C2 C 0.2210(4) 1.0350(3) 0.0995(4) 0.0315(15) Uani 0.578(9) 1 d PD A 1
H2A H 0.1643 0.9927 0.0867 0.038 Uiso 0.578(9) 1 calc PR A 1
H2B H 0.2131 1.0583 0.0347 0.038 Uiso 0.578(9) 1 calc PR A 1
C1' C 0.1345(5) 1.0262(5) 0.0677(6) 0.047(2) Uani 0.422(9) 1 d PD A 2
H1'1 H 0.1406 1.0293 0.0059 0.071 Uiso 0.422(9) 1 calc PR A 2
H1'2 H 0.0798 1.0669 0.0622 0.071 Uiso 0.422(9) 1 calc PR A 2
H1'3 H 0.1192 0.9631 0.0785 0.071 Uiso 0.422(9) 1 calc PR A 2
C2' C 0.2338(5) 1.0562(5) 0.1554(7) 0.037(2) Uani 0.422(9) 1 d PD A 2
H2'1 H 0.2303 1.0506 0.2190 0.045 Uiso 0.422(9) 1 calc PR A 2
H2'2 H 0.2493 1.1207 0.1471 0.045 Uiso 0.422(9) 1 calc PR A 2
C3 C 0.3931(2) 1.0047(2) 0.1288(2) 0.0421(8) Uani 1 1 d . A .
H3 H 0.3944 1.0520 0.0862 0.050 Uiso 1 1 calc R . .
C4 C 0.4638(2) 0.94152(18) 0.1743(2) 0.0319(6) Uani 1 1 d . A .
H4 H 0.5249 0.9341 0.1697 0.038 Uiso 1 1 calc R . .
C5 C 0.3406(2) 0.91664(18) 0.2183(2) 0.0357(6) Uani 1 1 d . A .
C6 C 0.48618(19) 0.80953(17) 0.29086(19) 0.0262(5) Uani 1 1 d . A .
H6A H 0.4575 0.7935 0.3362 0.031 Uiso 1 1 calc R . .
H6B H 0.5580 0.8269 0.3327 0.031 Uiso 1 1 calc R . .
C7 C 0.48157(19) 0.72624(18) 0.2295(2) 0.0280(6) Uani 1 1 d . . .
H7A H 0.5101 0.7409 0.1836 0.034 Uiso 1 1 calc R A .
H7B H 0.5216 0.6755 0.2738 0.034 Uiso 1 1 calc R . .
C8 C 0.35520(19) 0.62854(16) 0.10831(18) 0.0220(5) Uani 1 1 d . . .
C9 C 0.25188(18) 0.61133(15) 0.04153(17) 0.0204(5) Uani 1 1 d . A .
C10 C 0.16822(19) 0.67192(16) 0.03579(17) 0.0207(5) Uani 1 1 d . . .
C11 C 0.06233(19) 0.63653(16) -0.02006(17) 0.0204(5) Uani 1 1 d . A .
C12 C -0.01907(19) 0.67537(17) -0.00966(18) 0.0224(5) Uani 1 1 d . . .
C13 C -0.1179(2) 0.64427(17) -0.06772(19) 0.0268(6) Uani 1 1 d . A .
H13 H -0.1720 0.6713 -0.0604 0.032 Uiso 1 1 calc R . .
C14 C -0.1376(2) 0.57376(18) -0.13643(18) 0.0276(6) Uani 1 1 d . . .
H14 H -0.2053 0.5533 -0.1761 0.033 Uiso 1 1 calc R A .
C15 C -0.0592(2) 0.53326(17) -0.14729(18) 0.0277(6) Uani 1 1 d . A .
H15 H -0.0728 0.4848 -0.1938 0.033 Uiso 1 1 calc R . .
C16 C 0.03945(19) 0.56432(16) -0.08947(18) 0.0229(5) Uani 1 1 d . . .
C17 C 0.1225(2) 0.51992(17) -0.10228(19) 0.0259(5) Uani 1 1 d . A .
C18 C 0.22913(19) 0.53767(16) -0.02638(18) 0.0227(5) Uani 1 1 d . . .
C19 C 0.3044(2) 0.48127(17) -0.02652(19) 0.0269(6) Uani 1 1 d . A .
H19 H 0.2871 0.4317 -0.0723 0.032 Uiso 1 1 calc R . .
C20 C 0.4042(2) 0.49830(17) 0.0406(2) 0.0280(6) Uani 1 1 d . . .
H20 H 0.4559 0.4596 0.0416 0.034 Uiso 1 1 calc R A .
C21 C 0.4301(2) 0.57123(17) 0.1068(2) 0.0258(5) Uani 1 1 d . A .
H21 H 0.4994 0.5826 0.1517 0.031 Uiso 1 1 calc R . .
C22 C -0.07193(19) 0.76631(19) 0.0895(2) 0.0292(6) Uani 1 1 d . . .
H22A H -0.1024 0.7101 0.1010 0.035 Uiso 1 1 calc R A .
H22B H -0.1264 0.8034 0.0370 0.035 Uiso 1 1 calc R . .
C23 C -0.0179(2) 0.8209(2) 0.1852(2) 0.0330(6) Uani 1 1 d . A .
H23A H 0.0186 0.8729 0.1744 0.040 Uiso 1 1 calc R . .
H23B H -0.0683 0.8462 0.2039 0.040 Uiso 1 1 calc R . .
C24 C 0.0249(2) 0.6922(2) 0.3078(2) 0.0359(7) Uani 1 1 d . . .
H24 H -0.0425 0.6755 0.2923 0.043 Uiso 1 1 calc R . .
C25 C 0.1099(3) 0.6519(2) 0.3738(2) 0.0409(8) Uani 1 1 d . . .
H25 H 0.1146 0.6008 0.4147 0.049 Uiso 1 1 calc R . .
C26 C 0.1556(2) 0.76722(17) 0.30461(19) 0.0267(5) Uani 1 1 d . . .
C27 C 0.2970(2) 0.6729(2) 0.4292(2) 0.0381(7) Uani 1 1 d . . .
H27A H 0.3098 0.6490 0.4954 0.046 Uiso 1 1 calc R . .
H27B H 0.3396 0.7282 0.4404 0.046 Uiso 1 1 calc R . .
C28 C 0.3267(2) 0.6008(2) 0.3753(2) 0.0426(7) Uani 1 1 d . . .
H28A H 0.2844 0.5462 0.3639 0.064 Uiso 1 1 calc R . .
H28B H 0.3982 0.5844 0.4163 0.064 Uiso 1 1 calc R . .
H28C H 0.3167 0.6253 0.3110 0.064 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 C26 2.087(3) . ?
Ag1 C5 2.088(3) . ?
P1 F6 1.5917(17) . ?
P1 F5 1.5961(19) . ?
P1 F4 1.5976(17) . ?
P1 F2 1.6016(17) . ?
P1 F1 1.6041(17) . ?
P1 F3 1.6064(17) . ?
O1 C8 1.362(3) . ?
O1 C7 1.429(3) . ?
O2 C10 1.222(3) . ?
O3 C17 1.223(3) . ?
O4 C12 1.366(3) . ?
O4 C22 1.436(3) . ?
N1 C5 1.358(4) . ?
N1 C3 1.365(4) . ?
N1 C2 1.456(5) . ?
N1 C2' 1.598(7) . ?
N2 C5 1.341(4) . ?
N2 C4 1.390(3) . ?
N2 C6 1.462(3) . ?
N3 C26 1.345(3) . ?
N3 C24 1.382(4) . ?
N3 C23 1.462(4) . ?
N4 C26 1.352(3) . ?
N4 C25 1.386(4) . ?
N4 C27 1.459(4) . ?
C1 C2 1.527(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C1' C2' 1.520(8) . ?
C1' H1'1 0.9800 . ?
C1' H1'2 0.9800 . ?
C1' H1'3 0.9800 . ?
C2' H2'1 0.9900 . ?
C2' H2'2 0.9900 . ?
C3 C4 1.325(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.510(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C21 1.403(4) . ?
C8 C9 1.416(4) . ?
C9 C18 1.413(3) . ?
C9 C10 1.497(3) . ?
C10 C11 1.493(3) . ?
C11 C16 1.411(3) . ?
C11 C12 1.412(3) . ?
C12 C13 1.392(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.487(4) . ?
C17 C18 1.487(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.378(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.512(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.329(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C27 C28 1.517(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 Ag1 C5 174.83(10) . . ?
F6 P1 F5 179.57(12) . . ?
F6 P1 F4 90.35(10) . . ?
F5 P1 F4 89.89(10) . . ?
F6 P1 F2 89.73(9) . . ?
F5 P1 F2 90.03(10) . . ?
F4 P1 F2 179.56(10) . . ?
F6 P1 F1 90.09(9) . . ?
F5 P1 F1 89.55(11) . . ?
F4 P1 F1 89.96(9) . . ?
F2 P1 F1 90.48(9) . . ?
F6 P1 F3 89.84(10) . . ?
F5 P1 F3 90.52(11) . . ?
F4 P1 F3 90.34(10) . . ?
F2 P1 F3 89.23(10) . . ?
F1 P1 F3 179.70(11) . . ?
C8 O1 C7 117.80(19) . . ?
C12 O4 C22 117.23(19) . . ?
C5 N1 C3 111.7(2) . . ?
C5 N1 C2 127.9(3) . . ?
C3 N1 C2 119.0(3) . . ?
C5 N1 C2' 114.0(4) . . ?
C3 N1 C2' 130.6(4) . . ?
C2 N1 C2' 31.3(3) . . ?
C5 N2 C4 111.3(2) . . ?
C5 N2 C6 124.1(2) . . ?
C4 N2 C6 124.5(2) . . ?
C26 N3 C24 111.5(2) . . ?
C26 N3 C23 125.1(2) . . ?
C24 N3 C23 123.2(2) . . ?
C26 N4 C25 110.3(2) . . ?
C26 N4 C27 124.2(2) . . ?
C25 N4 C27 125.4(2) . . ?
N1 C2 C1 104.8(4) . . ?
N1 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
N1 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C2' C1' H1'1 109.5 . . ?
C2' C1' H1'2 109.5 . . ?
H1'1 C1' H1'2 109.5 . . ?
C2' C1' H1'3 109.5 . . ?
H1'1 C1' H1'3 109.5 . . ?
H1'2 C1' H1'3 109.5 . . ?
C1' C2' N1 105.5(6) . . ?
C1' C2' H2'1 110.6 . . ?
N1 C2' H2'1 110.6 . . ?
C1' C2' H2'2 110.6 . . ?
N1 C2' H2'2 110.6 . . ?
H2'1 C2' H2'2 108.8 . . ?
C4 C3 N1 107.1(2) . . ?
C4 C3 H3 126.5 . . ?
N1 C3 H3 126.5 . . ?
C3 C4 N2 106.4(3) . . ?
C3 C4 H4 126.8 . . ?
N2 C4 H4 126.8 . . ?
N2 C5 N1 103.5(2) . . ?
N2 C5 Ag1 126.79(19) . . ?
N1 C5 Ag1 128.6(2) . . ?
N2 C6 C7 113.2(2) . . ?
N2 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 C6 107.9(2) . . ?
O1 C7 H7A 110.1 . . ?
C6 C7 H7A 110.1 . . ?
O1 C7 H7B 110.1 . . ?
C6 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
O1 C8 C21 122.5(2) . . ?
O1 C8 C9 118.0(2) . . ?
C21 C8 C9 119.5(2) . . ?
C18 C9 C8 117.8(2) . . ?
C18 C9 C10 119.7(2) . . ?
C8 C9 C10 122.4(2) . . ?
O2 C10 C11 121.3(2) . . ?
O2 C10 C9 121.2(2) . . ?
C11 C10 C9 117.5(2) . . ?
C16 C11 C12 117.3(2) . . ?
C16 C11 C10 120.2(2) . . ?
C12 C11 C10 122.4(2) . . ?
O4 C12 C13 122.3(2) . . ?
O4 C12 C11 117.1(2) . . ?
C13 C12 C11 120.7(2) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C11 121.9(2) . . ?
C15 C16 C17 118.5(2) . . ?
C11 C16 C17 119.6(2) . . ?
O3 C17 C18 120.5(2) . . ?
O3 C17 C16 120.9(2) . . ?
C18 C17 C16 118.6(2) . . ?
C19 C18 C9 122.0(2) . . ?
C19 C18 C17 117.9(2) . . ?
C9 C18 C17 120.1(2) . . ?
C20 C19 C18 119.1(2) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C8 120.9(2) . . ?
C20 C21 H21 119.6 . . ?
C8 C21 H21 119.6 . . ?
O4 C22 C23 105.9(2) . . ?
O4 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
O4 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
N3 C23 C22 110.8(2) . . ?
N3 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 N3 106.2(2) . . ?
C25 C24 H24 126.9 . . ?
N3 C24 H24 126.9 . . ?
C24 C25 N4 107.5(3) . . ?
C24 C25 H25 126.2 . . ?
N4 C25 H25 126.2 . . ?
N3 C26 N4 104.5(2) . . ?
N3 C26 Ag1 130.3(2) . . ?
N4 C26 Ag1 124.81(19) . . ?
N4 C27 C28 111.5(2) . . ?
N4 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
N4 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
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 . . ?

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 C2 C1 92.8(5) . . . . ?
C3 N1 C2 C1 -101.7(5) . . . . ?
C2' N1 C2 C1 19.6(6) . . . . ?
C5 N1 C2' C1' -96.6(6) . . . . ?
C3 N1 C2' C1' 107.3(6) . . . . ?
C2 N1 C2' C1' 27.6(6) . . . . ?
C5 N1 C3 C4 0.9(4) . . . . ?
C2 N1 C3 C4 -166.8(3) . . . . ?
C2' N1 C3 C4 157.4(5) . . . . ?
N1 C3 C4 N2 -1.2(3) . . . . ?
C5 N2 C4 C3 1.1(3) . . . . ?
C6 N2 C4 C3 179.1(2) . . . . ?
C4 N2 C5 N1 -0.5(3) . . . . ?
C6 N2 C5 N1 -178.5(2) . . . . ?
C4 N2 C5 Ag1 167.9(2) . . . . ?
C6 N2 C5 Ag1 -10.1(4) . . . . ?
C3 N1 C5 N2 -0.3(4) . . . . ?
C2 N1 C5 N2 166.1(4) . . . . ?
C2' N1 C5 N2 -160.9(4) . . . . ?
C3 N1 C5 Ag1 -168.4(2) . . . . ?
C2 N1 C5 Ag1 -1.9(6) . . . . ?
C2' N1 C5 Ag1 31.0(5) . . . . ?
C26 Ag1 C5 N2 -34.1(14) . . . . ?
C26 Ag1 C5 N1 131.4(11) . . . . ?
C5 N2 C6 C7 104.5(3) . . . . ?
C4 N2 C6 C7 -73.3(3) . . . . ?
C8 O1 C7 C6 176.5(2) . . . . ?
N2 C6 C7 O1 -61.5(3) . . . . ?
C7 O1 C8 C21 11.2(3) . . . . ?
C7 O1 C8 C9 -170.2(2) . . . . ?
O1 C8 C9 C18 179.6(2) . . . . ?
C21 C8 C9 C18 -1.8(3) . . . . ?
O1 C8 C9 C10 4.1(3) . . . . ?
C21 C8 C9 C10 -177.3(2) . . . . ?
C18 C9 C10 O2 -160.2(2) . . . . ?
C8 C9 C10 O2 15.1(3) . . . . ?
C18 C9 C10 C11 17.8(3) . . . . ?
C8 C9 C10 C11 -166.8(2) . . . . ?
O2 C10 C11 C16 158.7(2) . . . . ?
C9 C10 C11 C16 -19.3(3) . . . . ?
O2 C10 C11 C12 -18.5(3) . . . . ?
C9 C10 C11 C12 163.5(2) . . . . ?
C22 O4 C12 C13 14.8(3) . . . . ?
C22 O4 C12 C11 -164.4(2) . . . . ?
C16 C11 C12 O4 177.8(2) . . . . ?
C10 C11 C12 O4 -4.9(3) . . . . ?
C16 C11 C12 C13 -1.4(3) . . . . ?
C10 C11 C12 C13 175.9(2) . . . . ?
O4 C12 C13 C14 -178.6(2) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C11 -0.3(4) . . . . ?
C14 C15 C16 C17 180.0(2) . . . . ?
C12 C11 C16 C15 1.3(3) . . . . ?
C10 C11 C16 C15 -176.0(2) . . . . ?
C12 C11 C16 C17 -179.0(2) . . . . ?
C10 C11 C16 C17 3.6(3) . . . . ?
C15 C16 C17 O3 13.1(4) . . . . ?
C11 C16 C17 O3 -166.6(2) . . . . ?
C15 C16 C17 C18 -166.6(2) . . . . ?
C11 C16 C17 C18 13.7(3) . . . . ?
C8 C9 C18 C19 2.1(3) . . . . ?
C10 C9 C18 C19 177.7(2) . . . . ?
C8 C9 C18 C17 -176.3(2) . . . . ?
C10 C9 C18 C17 -0.7(3) . . . . ?
O3 C17 C18 C19 -13.4(4) . . . . ?
C16 C17 C18 C19 166.2(2) . . . . ?
O3 C17 C18 C9 165.1(2) . . . . ?
C16 C17 C18 C9 -15.2(3) . . . . ?
C9 C18 C19 C20 -0.8(4) . . . . ?
C17 C18 C19 C20 177.7(2) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C19 C20 C21 C8 1.2(4) . . . . ?
O1 C8 C21 C20 178.8(2) . . . . ?
C9 C8 C21 C20 0.2(4) . . . . ?
C12 O4 C22 C23 164.2(2) . . . . ?
C26 N3 C23 C22 106.8(3) . . . . ?
C24 N3 C23 C22 -67.9(3) . . . . ?
O4 C22 C23 N3 -67.1(3) . . . . ?
C26 N3 C24 C25 0.5(3) . . . . ?
C23 N3 C24 C25 175.9(2) . . . . ?
N3 C24 C25 N4 -0.2(3) . . . . ?
C26 N4 C25 C24 -0.2(3) . . . . ?
C27 N4 C25 C24 -176.4(3) . . . . ?
C24 N3 C26 N4 -0.6(3) . . . . ?
C23 N3 C26 N4 -175.9(2) . . . . ?
C24 N3 C26 Ag1 172.26(18) . . . . ?
C23 N3 C26 Ag1 -3.0(4) . . . . ?
C25 N4 C26 N3 0.5(3) . . . . ?
C27 N4 C26 N3 176.7(2) . . . . ?
C25 N4 C26 Ag1 -172.88(19) . . . . ?
C27 N4 C26 Ag1 3.3(3) . . . . ?
C5 Ag1 C26 N3 -117.6(12) . . . . ?
C5 Ag1 C26 N4 54.0(13) . . . . ?
C26 N4 C27 C28 -90.8(3) . . . . ?
C25 N4 C27 C28 84.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.345
_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_n130608a
_database_code_depnum_ccdc_archive 'CCDC 1012253'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-11-06 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 H38 Ag F6 N4 O5 P S'
_chemical_formula_weight         915.62

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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   29.6014(16)
_cell_length_b                   29.6014(16)
_cell_length_c                   22.500(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     17074(2)
_cell_formula_units_Z            18
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6971
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      22.86

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8388
_exptl_absorpt_coefficient_mu    0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8832
_exptl_absorpt_correction_T_max  0.8952
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29535
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         25.01
_reflns_number_total             6693
_reflns_number_gt                4292
_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)+(0.1249P)²+341.5208P] 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         6693
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.1147
_refine_ls_wR_factor_ref         0.3146
_refine_ls_wR_factor_gt          0.2926
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.77763(3) 1.04879(3) 0.34188(4) 0.0826(4) Uani 1 1 d . . .
P1 P 1.0000 0.0000 0.5000 0.079(2) Uani 1 6 d S . .
F1 F 0.9599(4) 0.0047(4) 0.5377(6) 0.188(5) Uani 1 1 d . . .
P2 P 0.8918(3) 0.0672(3) 0.9989(5) 0.175(4) Uani 0.83 1 d P . .
F2 F 0.8612(5) 0.0954(5) 0.9991(10) 0.229(10) Uani 0.83 1 d P . .
F3 F 0.9105(7) 0.0907(7) 1.0606(7) 0.204(7) Uani 0.83 1 d P . .
F4 F 0.8443(6) 0.0193(6) 1.0296(10) 0.213(8) Uani 0.83 1 d P . .
F5 F 0.9393(7) 0.1158(7) 0.9631(10) 0.224(8) Uani 0.83 1 d P . .
F6 F 0.8710(9) 0.0430(7) 0.9248(12) 0.287(12) Uani 0.83 1 d P . .
F7 F 0.9249(6) 0.0372(6) 1.0057(12) 0.254(10) Uani 0.83 1 d P . .
O1 O 0.6603(2) 0.9316(2) 0.3990(4) 0.082(2) Uani 1 1 d . . .
O2 O 0.6859(3) 0.9540(2) 0.2851(4) 0.091(3) Uani 1 1 d . . .
O3 O 0.5689(3) 0.7552(3) 0.2272(5) 0.119(4) Uani 1 1 d . . .
O4 O 0.7518(3) 0.9668(3) 0.2022(4) 0.089(2) Uani 1 1 d . . .
N1 N 0.8279(3) 1.0326(3) 0.4528(5) 0.077(3) Uani 1 1 d . . .
N2 N 0.7478(3) 1.0103(3) 0.4704(4) 0.066(2) Uani 1 1 d . . .
N3 N 0.7933(4) 1.0762(3) 0.2063(4) 0.077(2) Uani 1 1 d . . .
N4 N 0.7478(3) 1.1041(3) 0.2504(4) 0.076(2) Uani 1 1 d . . .
C1 C 0.8880(5) 1.0153(7) 0.3964(8) 0.128(6) Uani 1 1 d . . .
H1A H 0.8647 0.9997 0.3623 0.192 Uiso 1 1 calc R . .
H1B H 0.8823 0.9880 0.4250 0.192 Uiso 1 1 calc R . .
H1C H 0.9243 1.0328 0.3827 0.192 Uiso 1 1 calc R . .
C2 C 0.8774(4) 1.0532(6) 0.4247(7) 0.104(4) Uani 1 1 d . . .
H2A H 0.9048 1.0724 0.4548 0.125 Uiso 1 1 calc R . .
H2B H 0.8804 1.0787 0.3942 0.125 Uiso 1 1 calc R . .
C3 C 0.8173(4) 1.0152(3) 0.5117(5) 0.068(3) Uani 1 1 d . . .
C4 C 0.7666(4) 1.0002(3) 0.5224(5) 0.063(3) Uani 1 1 d . . .
C5 C 0.7445(5) 0.9822(4) 0.5773(6) 0.084(3) Uani 1 1 d . . .
H5 H 0.7093 0.9726 0.5847 0.101 Uiso 1 1 calc R . .
C6 C 0.7743(7) 0.9783(4) 0.6208(8) 0.104(4) Uani 1 1 d . . .
H6 H 0.7595 0.9651 0.6587 0.125 Uiso 1 1 calc R . .
C7 C 0.8263(8) 0.9934(5) 0.6102(7) 0.106(5) Uani 1 1 d . . .
H7 H 0.8463 0.9911 0.6418 0.127 Uiso 1 1 calc R . .
C8 C 0.8500(5) 1.0117(4) 0.5557(7) 0.087(4) Uani 1 1 d . . .
H8 H 0.8853 1.0211 0.5482 0.105 Uiso 1 1 calc R . .
C9 C 0.7851(4) 1.0294(3) 0.4286(6) 0.073(3) Uani 1 1 d . . .
C10 C 0.6957(3) 1.0030(3) 0.4643(6) 0.076(3) Uani 1 1 d . . .
H10A H 0.6951 1.0231 0.4294 0.091 Uiso 1 1 calc R . .
H10B H 0.6876 1.0173 0.4999 0.091 Uiso 1 1 calc R . .
C11 C 0.6537(4) 0.9466(4) 0.4566(6) 0.084(4) Uani 1 1 d . . .
H11A H 0.6573 0.9245 0.4871 0.100 Uiso 1 1 calc R . .
H11B H 0.6187 0.9429 0.4606 0.100 Uiso 1 1 calc R . .
C12 C 0.6260(4) 0.8820(4) 0.3815(7) 0.085(4) Uani 1 1 d . . .
C13 C 0.6314(4) 0.8681(3) 0.3239(7) 0.081(4) Uani 1 1 d . . .
C14 C 0.6666(4) 0.9063(4) 0.2792(6) 0.080(4) Uani 1 1 d . . .
C15 C 0.6759(4) 0.8866(4) 0.2217(6) 0.084(4) Uani 1 1 d . . .
C16 C 0.7171(5) 0.9178(4) 0.1839(7) 0.089(4) Uani 1 1 d . . .
C17 C 0.7226(6) 0.8994(5) 0.1288(7) 0.100(4) Uani 1 1 d . . .
H17 H 0.7504 0.9209 0.1027 0.121 Uiso 1 1 calc R . .
C18 C 0.6853(6) 0.8477(5) 0.1132(7) 0.101(5) Uani 1 1 d . . .
H18 H 0.6884 0.8339 0.0763 0.121 Uiso 1 1 calc R . .
C19 C 0.6457(6) 0.8178(5) 0.1498(8) 0.101(5) Uani 1 1 d . . .
H19 H 0.6204 0.7839 0.1367 0.122 Uiso 1 1 calc R . .
C20 C 0.6395(5) 0.8338(5) 0.2058(7) 0.096(5) Uani 1 1 d . . .
C21 C 0.5991(4) 0.7980(4) 0.2451(8) 0.099(5) Uani 1 1 d . . .
C22 C 0.5975(4) 0.8157(4) 0.3062(7) 0.095(5) Uani 1 1 d . . .
C23 C 0.5598(5) 0.7796(4) 0.3460(8) 0.105(5) Uani 1 1 d . . .
H23 H 0.5378 0.7444 0.3342 0.126 Uiso 1 1 calc R . .
C24 C 0.5549(4) 0.7953(4) 0.4015(8) 0.097(5) Uani 1 1 d . . .
H24 H 0.5284 0.7712 0.4274 0.116 Uiso 1 1 calc R . .
C25 C 0.5873(4) 0.8452(4) 0.4205(7) 0.089(4) Uani 1 1 d . . .
H25 H 0.5839 0.8553 0.4596 0.107 Uiso 1 1 calc R . .
C26 C 0.7942(5) 0.9997(5) 0.1652(7) 0.098(4) Uani 1 1 d . . .
H26A H 0.7811 1.0039 0.1263 0.118 Uiso 1 1 calc R . .
H26B H 0.8165 0.9841 0.1583 0.118 Uiso 1 1 calc R . .
C27 C 0.8255(5) 1.0521(4) 0.1946(7) 0.097(4) Uani 1 1 d . . .
H27A H 0.8400 1.0479 0.2325 0.116 Uiso 1 1 calc R . .
H27B H 0.8551 1.0753 0.1686 0.116 Uiso 1 1 calc R . .
C28 C 0.7813(4) 1.1013(4) 0.1626(6) 0.076(3) Uani 1 1 d . . .
C29 C 0.7511(4) 1.1196(4) 0.1904(5) 0.071(3) Uani 1 1 d . . .
C30 C 0.7334(4) 1.1481(4) 0.1618(6) 0.081(3) Uani 1 1 d . . .
H30 H 0.7131 1.1604 0.1815 0.098 Uiso 1 1 calc R . .
C31 C 0.7466(5) 1.1585(4) 0.1019(6) 0.085(3) Uani 1 1 d . . .
H31 H 0.7344 1.1774 0.0792 0.102 Uiso 1 1 calc R . .
C32 C 0.7773(5) 1.1412(5) 0.0753(6) 0.092(4) Uani 1 1 d . . .
H32 H 0.7869 1.1502 0.0349 0.110 Uiso 1 1 calc R . .
C33 C 0.7948(5) 1.1120(5) 0.1034(6) 0.088(3) Uani 1 1 d . . .
H33 H 0.8149 1.0997 0.0835 0.106 Uiso 1 1 calc R . .
C34 C 0.7731(5) 1.0771(3) 0.2602(5) 0.077(3) Uani 1 1 d . . .
C35 C 0.7163(5) 1.1117(4) 0.2970(5) 0.078(3) Uani 1 1 d . . .
H35A H 0.7137 1.1429 0.2872 0.093 Uiso 1 1 calc R . .
H35B H 0.7342 1.1179 0.3358 0.093 Uiso 1 1 calc R . .
C36 C 0.6619(5) 1.0647(4) 0.3020(6) 0.093(4) Uani 1 1 d . . .
H36A H 0.6437 1.0591 0.2639 0.139 Uiso 1 1 calc R . .
H36B H 0.6425 1.0710 0.3331 0.139 Uiso 1 1 calc R . .
H36C H 0.6643 1.0338 0.3121 0.139 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 2.052(12) . ?
Ag1 C9 2.077(12) . ?
P1 F1 1.521(9) 12_546 ?
P1 F1 1.521(9) 3_765 ?
P1 F1 1.521(9) 10_756 ?
P1 F1 1.521(9) . ?
P1 F1 1.521(9) 2_645 ?
P1 F1 1.521(9) 11_666 ?
P2 F2 1.508(16) . ?
P2 F3 1.527(16) . ?
P2 F4 1.572(18) . ?
P2 F7 1.625(15) . ?
P2 F5 1.636(19) . ?
P2 F6 1.80(3) . ?
O1 C12 1.359(11) . ?
O1 C11 1.416(14) . ?
O2 C14 1.238(11) . ?
O3 C21 1.197(12) . ?
O4 C16 1.355(13) . ?
O4 C26 1.413(16) . ?
N1 C9 1.337(12) . ?
N1 C3 1.400(14) . ?
N1 C2 1.423(15) . ?
N2 C9 1.342(14) . ?
N2 C4 1.391(13) . ?
N2 C10 1.452(12) . ?
N3 C34 1.358(14) . ?
N3 C28 1.382(14) . ?
N3 C27 1.471(14) . ?
N4 C34 1.358(14) . ?
N4 C29 1.412(14) . ?
N4 C35 1.494(14) . ?
C1 C2 1.45(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.357(14) . ?
C3 C8 1.426(16) . ?
C4 C5 1.372(16) . ?
C5 C6 1.360(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.39(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.38(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C10 C11 1.512(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.394(18) . ?
C12 C25 1.423(18) . ?
C13 C22 1.420(13) . ?
C13 C14 1.481(17) . ?
C14 C15 1.499(18) . ?
C15 C16 1.393(18) . ?
C15 C20 1.431(15) . ?
C16 C17 1.396(19) . ?
C17 C18 1.412(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.34(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.39(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.44(2) . ?
C21 C22 1.48(2) . ?
C22 C23 1.41(2) . ?
C23 C24 1.36(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(15) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.503(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.381(16) . ?
C28 C29 1.403(15) . ?
C29 C30 1.360(15) . ?
C30 C31 1.394(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(17) . ?
C31 H31 0.9500 . ?
C32 C33 1.364(18) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.517(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 Ag1 C9 172.9(4) . . ?
F1 P1 F1 179.996(3) 12_546 3_765 ?
F1 P1 F1 91.9(8) 12_546 10_756 ?
F1 P1 F1 88.1(8) 3_765 10_756 ?
F1 P1 F1 88.1(8) 12_546 . ?
F1 P1 F1 91.9(8) 3_765 . ?
F1 P1 F1 179.996(2) 10_756 . ?
F1 P1 F1 88.1(8) 12_546 2_645 ?
F1 P1 F1 91.9(8) 3_765 2_645 ?
F1 P1 F1 88.1(8) 10_756 2_645 ?
F1 P1 F1 91.9(8) . 2_645 ?
F1 P1 F1 91.9(8) 12_546 11_666 ?
F1 P1 F1 88.1(8) 3_765 11_666 ?
F1 P1 F1 91.9(8) 10_756 11_666 ?
F1 P1 F1 88.1(8) . 11_666 ?
F1 P1 F1 179.996(3) 2_645 11_666 ?
F2 P2 F3 85.8(10) . . ?
F2 P2 F4 89.1(9) . . ?
F3 P2 F4 88.2(12) . . ?
F2 P2 F7 174.4(15) . . ?
F3 P2 F7 89.0(12) . . ?
F4 P2 F7 88.7(9) . . ?
F2 P2 F5 90.2(9) . . ?
F3 P2 F5 95.2(11) . . ?
F4 P2 F5 176.5(14) . . ?
F7 P2 F5 92.3(10) . . ?
F2 P2 F6 92.5(12) . . ?
F3 P2 F6 176.9(11) . . ?
F4 P2 F6 94.3(11) . . ?
F7 P2 F6 92.8(11) . . ?
F5 P2 F6 82.3(12) . . ?
C12 O1 C11 117.2(10) . . ?
C16 O4 C26 119.7(11) . . ?
C9 N1 C3 109.1(9) . . ?
C9 N1 C2 125.8(11) . . ?
C3 N1 C2 124.9(10) . . ?
C9 N2 C4 110.3(8) . . ?
C9 N2 C10 125.9(9) . . ?
C4 N2 C10 123.8(9) . . ?
C34 N3 C28 112.9(9) . . ?
C34 N3 C27 124.7(10) . . ?
C28 N3 C27 122.4(10) . . ?
C34 N4 C29 112.2(9) . . ?
C34 N4 C35 122.9(10) . . ?
C29 N4 C35 124.6(9) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 116.1(12) . . ?
N1 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 N1 107.3(9) . . ?
C4 C3 C8 122.3(12) . . ?
N1 C3 C8 130.4(11) . . ?
C3 C4 C5 121.3(11) . . ?
C3 C4 N2 106.0(9) . . ?
C5 C4 N2 132.6(10) . . ?
C6 C5 C4 118.6(14) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 120.6(15) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 122.8(13) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C3 114.4(13) . . ?
C7 C8 H8 122.8 . . ?
C3 C8 H8 122.8 . . ?
N1 C9 N2 107.3(10) . . ?
N1 C9 Ag1 126.2(9) . . ?
N2 C9 Ag1 126.5(7) . . ?
N2 C10 C11 113.7(7) . . ?
N2 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
O1 C11 C10 106.5(10) . . ?
O1 C11 H11A 110.4 . . ?
C10 C11 H11A 110.4 . . ?
O1 C11 H11B 110.4 . . ?
C10 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
O1 C12 C13 117.0(12) . . ?
O1 C12 C25 122.0(13) . . ?
C13 C12 C25 121.0(10) . . ?
C12 C13 C22 117.5(12) . . ?
C12 C13 C14 123.1(9) . . ?
C22 C13 C14 119.1(13) . . ?
O2 C14 C13 123.1(11) . . ?
O2 C14 C15 117.7(12) . . ?
C13 C14 C15 119.0(9) . . ?
C16 C15 C20 120.2(13) . . ?
C16 C15 C14 122.7(9) . . ?
C20 C15 C14 117.1(13) . . ?
O4 C16 C15 117.8(12) . . ?
O4 C16 C17 121.0(14) . . ?
C15 C16 C17 121.2(11) . . ?
C16 C17 C18 117.7(15) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C19 C18 C17 120.9(15) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 123.5(13) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C15 116.4(15) . . ?
C19 C20 C21 120.5(12) . . ?
C15 C20 C21 123.1(13) . . ?
O3 C21 C20 118.6(15) . . ?
O3 C21 C22 123.2(14) . . ?
C20 C21 C22 118.1(10) . . ?
C23 C22 C13 120.5(14) . . ?
C23 C22 C21 118.3(11) . . ?
C13 C22 C21 121.1(14) . . ?
C24 C23 C22 120.1(11) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.2(14) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C12 119.8(14) . . ?
C24 C25 H25 120.1 . . ?
C12 C25 H25 120.1 . . ?
O4 C26 C27 109.3(11) . . ?
O4 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
O4 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
N3 C27 C26 111.3(10) . . ?
N3 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
N3 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C33 C28 N3 133.4(11) . . ?
C33 C28 C29 120.5(11) . . ?
N3 C28 C29 106.0(10) . . ?
C30 C29 C28 123.2(11) . . ?
C30 C29 N4 132.0(11) . . ?
C28 C29 N4 104.7(10) . . ?
C29 C30 C31 116.2(12) . . ?
C29 C30 H30 121.9 . . ?
C31 C30 H30 121.9 . . ?
C32 C31 C30 120.0(12) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 124.1(13) . . ?
C33 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
C32 C33 C28 115.8(12) . . ?
C32 C33 H33 122.1 . . ?
C28 C33 H33 122.1 . . ?
N3 C34 N4 104.2(10) . . ?
N3 C34 Ag1 132.2(8) . . ?
N4 C34 Ag1 123.6(8) . . ?
N4 C35 C36 111.8(8) . . ?
N4 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
N4 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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
C9 N1 C2 C1 -95.6(16) . . . . ?
C3 N1 C2 C1 88.2(16) . . . . ?
C9 N1 C3 C4 1.3(10) . . . . ?
C2 N1 C3 C4 178.1(11) . . . . ?
C9 N1 C3 C8 -179.4(9) . . . . ?
C2 N1 C3 C8 -2.6(17) . . . . ?
N1 C3 C4 C5 -178.6(8) . . . . ?
C8 C3 C4 C5 2.0(14) . . . . ?
N1 C3 C4 N2 -1.9(9) . . . . ?
C8 C3 C4 N2 178.8(8) . . . . ?
C9 N2 C4 C3 1.8(10) . . . . ?
C10 N2 C4 C3 -175.9(7) . . . . ?
C9 N2 C4 C5 178.1(9) . . . . ?
C10 N2 C4 C5 0.4(14) . . . . ?
C3 C4 C5 C6 -1.6(14) . . . . ?
N2 C4 C5 C6 -177.4(9) . . . . ?
C4 C5 C6 C7 1.4(16) . . . . ?
C5 C6 C7 C8 -1.6(17) . . . . ?
C6 C7 C8 C3 1.8(15) . . . . ?
C4 C3 C8 C7 -2.0(13) . . . . ?
N1 C3 C8 C7 178.8(9) . . . . ?
C3 N1 C9 N2 -0.2(11) . . . . ?
C2 N1 C9 N2 -176.9(11) . . . . ?
C3 N1 C9 Ag1 -179.0(7) . . . . ?
C2 N1 C9 Ag1 4.2(16) . . . . ?
C4 N2 C9 N1 -1.0(10) . . . . ?
C10 N2 C9 N1 176.6(8) . . . . ?
C4 N2 C9 Ag1 177.8(6) . . . . ?
C10 N2 C9 Ag1 -4.5(13) . . . . ?
C34 Ag1 C9 N1 -91(4) . . . . ?
C34 Ag1 C9 N2 90(4) . . . . ?
C9 N2 C10 C11 105.5(12) . . . . ?
C4 N2 C10 C11 -77.1(13) . . . . ?
C12 O1 C11 C10 -179.1(7) . . . . ?
N2 C10 C11 O1 -71.2(12) . . . . ?
C11 O1 C12 C13 177.5(8) . . . . ?
C11 O1 C12 C25 -4.3(12) . . . . ?
O1 C12 C13 C22 177.0(7) . . . . ?
C25 C12 C13 C22 -1.3(13) . . . . ?
O1 C12 C13 C14 -9.3(13) . . . . ?
C25 C12 C13 C14 172.4(8) . . . . ?
C12 C13 C14 O2 -14.9(14) . . . . ?
C22 C13 C14 O2 158.7(9) . . . . ?
C12 C13 C14 C15 170.7(8) . . . . ?
C22 C13 C14 C15 -15.7(12) . . . . ?
O2 C14 C15 C16 21.3(14) . . . . ?
C13 C14 C15 C16 -164.0(9) . . . . ?
O2 C14 C15 C20 -157.3(9) . . . . ?
C13 C14 C15 C20 17.4(13) . . . . ?
C26 O4 C16 C15 -180.0(10) . . . . ?
C26 O4 C16 C17 -0.1(15) . . . . ?
C20 C15 C16 O4 -177.1(8) . . . . ?
C14 C15 C16 O4 4.3(15) . . . . ?
C20 C15 C16 C17 3.0(15) . . . . ?
C14 C15 C16 C17 -175.5(9) . . . . ?
O4 C16 C17 C18 179.1(9) . . . . ?
C15 C16 C17 C18 -1.1(16) . . . . ?
C16 C17 C18 C19 1.2(17) . . . . ?
C17 C18 C19 C20 -3.3(18) . . . . ?
C18 C19 C20 C15 5.0(16) . . . . ?
C18 C19 C20 C21 -173.7(11) . . . . ?
C16 C15 C20 C19 -4.8(14) . . . . ?
C14 C15 C20 C19 173.8(9) . . . . ?
C16 C15 C20 C21 173.9(9) . . . . ?
C14 C15 C20 C21 -7.5(14) . . . . ?
C19 C20 C21 O3 -4.7(15) . . . . ?
C15 C20 C21 O3 176.7(9) . . . . ?
C19 C20 C21 C22 174.4(9) . . . . ?
C15 C20 C21 C22 -4.2(14) . . . . ?
C12 C13 C22 C23 0.4(13) . . . . ?
C14 C13 C22 C23 -173.6(8) . . . . ?
C12 C13 C22 C21 177.7(8) . . . . ?
C14 C13 C22 C21 3.7(13) . . . . ?
O3 C21 C22 C23 2.7(15) . . . . ?
C20 C21 C22 C23 -176.4(9) . . . . ?
O3 C21 C22 C13 -174.7(9) . . . . ?
C20 C21 C22 C13 6.3(13) . . . . ?
C13 C22 C23 C24 1.5(15) . . . . ?
C21 C22 C23 C24 -175.9(10) . . . . ?
C22 C23 C24 C25 -2.6(17) . . . . ?
C23 C24 C25 C12 1.7(16) . . . . ?
O1 C12 C25 C24 -177.9(9) . . . . ?
C13 C12 C25 C24 0.3(14) . . . . ?
C16 O4 C26 C27 178.0(10) . . . . ?
C34 N3 C27 C26 101.7(14) . . . . ?
C28 N3 C27 C26 -79.4(14) . . . . ?
O4 C26 C27 N3 -58.7(15) . . . . ?
C34 N3 C28 C33 176.8(12) . . . . ?
C27 N3 C28 C33 -2.3(18) . . . . ?
C34 N3 C28 C29 -0.1(12) . . . . ?
C27 N3 C28 C29 -179.1(9) . . . . ?
C33 C28 C29 C30 0.3(16) . . . . ?
N3 C28 C29 C30 177.6(10) . . . . ?
C33 C28 C29 N4 -176.7(10) . . . . ?
N3 C28 C29 N4 0.7(11) . . . . ?
C34 N4 C29 C30 -177.6(11) . . . . ?
C35 N4 C29 C30 7.9(17) . . . . ?
C34 N4 C29 C28 -1.1(11) . . . . ?
C35 N4 C29 C28 -175.6(9) . . . . ?
C28 C29 C30 C31 0.4(16) . . . . ?
N4 C29 C30 C31 176.4(10) . . . . ?
C29 C30 C31 C32 -1.8(16) . . . . ?
C30 C31 C32 C33 2.8(19) . . . . ?
C31 C32 C33 C28 -2.1(18) . . . . ?
N3 C28 C33 C32 -175.9(11) . . . . ?
C29 C28 C33 C32 0.5(17) . . . . ?
C28 N3 C34 N4 -0.6(12) . . . . ?
C27 N3 C34 N4 178.4(9) . . . . ?
C28 N3 C34 Ag1 -178.7(8) . . . . ?
C27 N3 C34 Ag1 0.3(16) . . . . ?
C29 N4 C34 N3 1.0(11) . . . . ?
C35 N4 C34 N3 175.6(8) . . . . ?
C29 N4 C34 Ag1 179.3(7) . . . . ?
C35 N4 C34 Ag1 -6.1(14) . . . . ?
C9 Ag1 C34 N3 128(3) . . . . ?
C9 Ag1 C34 N4 -49(4) . . . . ?
C34 N4 C35 C36 -82.0(13) . . . . ?
C29 N4 C35 C36 91.9(12) . . . . ?




loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 884.8 247.1
2 0.333 0.667 0.667 886.7 246.9
3 0.667 0.333 0.333 886.7 246.9
_platon_squeeze_details          
; 
The unit cell contains 18 DMSO molecules 
which have been treated as a diffuse contribution to 
the overall scattering without specific atom positions by SQUEEZE/PLATON. 
;


_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.197
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_n130522b
_database_code_depnum_ccdc_archive 'CCDC 1012254'
_audit_update_record             
;
2014-07-04 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H45 Ag F6 N6 O7.50 P S'
_chemical_formula_weight         1086.78

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'
S S 0.1246 0.1234 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.7163(19)
_cell_length_b                   14.533(2)
_cell_length_c                   14.628(2)
_cell_angle_alpha                62.589(2)
_cell_angle_beta                 83.154(2)
_cell_angle_gamma                74.119(2)
_cell_volume                     2308.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3687
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.18

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1110
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8996
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10551
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         25.01
_reflns_number_total             7986
_reflns_number_gt                6136
_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)+(0.0755P)²+3.7662P] 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         7986
_refine_ls_number_parameters     629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1485
_refine_ls_wR_factor_gt          0.1317
_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
Ag1 Ag 0.42887(3) 0.19137(3) 0.45598(3) 0.02460(14) Uani 1 1 d . . .
P1 P 0.76216(12) 0.45644(11) 0.92943(11) 0.0322(3) Uani 1 1 d . . .
F1 F 0.6631(2) 0.3986(2) 0.9623(2) 0.0371(7) Uani 1 1 d . . .
F2 F 0.8087(3) 0.3886(3) 1.0441(2) 0.0437(8) Uani 1 1 d . . .
F3 F 0.6879(3) 0.5471(3) 0.9597(3) 0.0469(8) Uani 1 1 d . . .
F4 F 0.7132(3) 0.5260(3) 0.8148(2) 0.0505(9) Uani 1 1 d . . .
F5 F 0.8328(3) 0.3659(3) 0.8990(3) 0.0507(9) Uani 1 1 d . . .
F6 F 0.8599(3) 0.5140(3) 0.8971(3) 0.0585(10) Uani 1 1 d . . .
S1 S 0.8305(2) 0.79621(18) 0.91861(18) 0.0861(7) Uani 1 1 d . . .
O1 O 0.4804(3) 0.2218(3) 0.6585(3) 0.0260(8) Uani 1 1 d . . .
O2 O 0.4743(3) 0.3547(2) 0.4620(3) 0.0259(8) Uani 1 1 d . . .
O3 O 0.7796(3) 0.5119(3) 0.5203(3) 0.0369(9) Uani 1 1 d . . .
O4 O 0.5492(3) 0.3935(2) 0.2758(3) 0.0264(8) Uani 1 1 d . . .
O5 O 0.7520(9) 0.8221(5) 0.9925(5) 0.159(4) Uani 1 1 d . . .
N1 N 0.0941(3) 0.2070(3) 0.3953(3) 0.0289(10) Uani 1 1 d . . .
N2 N 0.1890(3) 0.2807(3) 0.5083(3) 0.0218(9) Uani 1 1 d . . .
N3 N 0.2846(3) 0.1700(3) 0.6455(3) 0.0222(9) Uani 1 1 d . . .
N4 N 0.5874(3) 0.1938(3) 0.2761(3) 0.0218(9) Uani 1 1 d . . .
N5 N 0.6589(3) 0.0710(3) 0.4224(3) 0.0216(9) Uani 1 1 d . . .
N6 N 0.7213(4) 0.0327(3) 0.6768(3) 0.0327(10) Uani 1 1 d . . .
C1 C 0.0769(4) 0.3124(4) 0.3633(4) 0.0213(10) Uani 1 1 d . . .
C2 C 0.0282(4) 0.1768(4) 0.3554(4) 0.0313(12) Uani 1 1 d . . .
H2 H 0.0394 0.1024 0.3767 0.038 Uiso 1 1 calc R . .
C3 C -0.0542(4) 0.2454(4) 0.2859(4) 0.0299(12) Uani 1 1 d . . .
H3 H -0.0976 0.2195 0.2592 0.036 Uiso 1 1 calc R . .
C4 C -0.0723(4) 0.3530(4) 0.2562(4) 0.0353(13) Uani 1 1 d . . .
H4 H -0.1294 0.4033 0.2090 0.042 Uiso 1 1 calc R . .
C5 C -0.0054(4) 0.3865(4) 0.2967(4) 0.0301(12) Uani 1 1 d . . .
H5 H -0.0167 0.4603 0.2782 0.036 Uiso 1 1 calc R . .
C6 C 0.1579(4) 0.3477(4) 0.4006(4) 0.0236(11) Uani 1 1 d . . .
H6A H 0.2246 0.3476 0.3580 0.028 Uiso 1 1 calc R . .
H6B H 0.1256 0.4221 0.3900 0.028 Uiso 1 1 calc R . .
C7 C 0.1229(4) 0.2830(4) 0.5911(4) 0.0238(11) Uani 1 1 d . . .
C8 C 0.1851(4) 0.2119(4) 0.6795(4) 0.0227(10) Uani 1 1 d . . .
C9 C 0.1458(4) 0.1965(4) 0.7770(4) 0.0309(12) Uani 1 1 d . . .
H9 H 0.1880 0.1474 0.8375 0.037 Uiso 1 1 calc R . .
C10 C 0.0414(4) 0.2566(4) 0.7812(5) 0.0346(13) Uani 1 1 d . . .
H10 H 0.0114 0.2487 0.8463 0.041 Uiso 1 1 calc R . .
C11 C -0.0202(4) 0.3281(4) 0.6927(5) 0.0353(13) Uani 1 1 d . . .
H11 H -0.0913 0.3677 0.6991 0.042 Uiso 1 1 calc R . .
C12 C 0.0188(4) 0.3437(4) 0.5952(4) 0.0284(11) Uani 1 1 d . . .
H12 H -0.0233 0.3932 0.5348 0.034 Uiso 1 1 calc R . .
C13 C 0.2880(4) 0.2131(3) 0.5416(4) 0.0214(10) Uani 1 1 d . . .
C14 C 0.3765(4) 0.0937(4) 0.7131(4) 0.0273(11) Uani 1 1 d . . .
H14A H 0.4270 0.0575 0.6760 0.033 Uiso 1 1 calc R . .
H14B H 0.3489 0.0385 0.7739 0.033 Uiso 1 1 calc R . .
C15 C 0.4387(4) 0.1466(4) 0.7492(4) 0.0286(11) Uani 1 1 d . . .
H15A H 0.3895 0.1836 0.7863 0.034 Uiso 1 1 calc R . .
H15B H 0.4994 0.0926 0.7960 0.034 Uiso 1 1 calc R . .
C16 C 0.5414(4) 0.2792(4) 0.6714(4) 0.0243(11) Uani 1 1 d . . .
C17 C 0.5841(4) 0.3521(4) 0.5825(4) 0.0239(11) Uani 1 1 d . . .
C18 C 0.5545(4) 0.3772(3) 0.4771(4) 0.0225(10) Uani 1 1 d . . .
C19 C 0.6173(4) 0.4408(4) 0.3882(4) 0.0252(11) Uani 1 1 d . . .
C20 C 0.6049(4) 0.4550(3) 0.2878(4) 0.0267(11) Uani 1 1 d . . .
C21 C 0.6498(4) 0.5298(4) 0.2037(4) 0.0333(12) Uani 1 1 d . . .
H21 H 0.6389 0.5410 0.1359 0.040 Uiso 1 1 calc R . .
C22 C 0.7106(4) 0.5880(4) 0.2199(5) 0.0378(14) Uani 1 1 d . . .
H22 H 0.7379 0.6414 0.1627 0.045 Uiso 1 1 calc R . .
C23 C 0.7311(4) 0.5682(4) 0.3182(5) 0.0365(14) Uani 1 1 d . . .
H23 H 0.7771 0.6041 0.3288 0.044 Uiso 1 1 calc R . .
C24 C 0.6848(4) 0.4954(4) 0.4030(4) 0.0278(12) Uani 1 1 d . . .
C25 C 0.7096(4) 0.4755(4) 0.5072(4) 0.0286(12) Uani 1 1 d . . .
C26 C 0.6526(4) 0.4059(4) 0.5970(4) 0.0265(11) Uani 1 1 d . . .
C27 C 0.6700(4) 0.3950(4) 0.6936(4) 0.0317(12) Uani 1 1 d . . .
H27 H 0.7140 0.4345 0.7010 0.038 Uiso 1 1 calc R . .
C28 C 0.6240(4) 0.3274(5) 0.7780(5) 0.0368(13) Uani 1 1 d . . .
H28 H 0.6350 0.3211 0.8440 0.044 Uiso 1 1 calc R . .
C29 C 0.5614(4) 0.2679(4) 0.7683(4) 0.0324(12) Uani 1 1 d . . .
H29 H 0.5320 0.2190 0.8279 0.039 Uiso 1 1 calc R . .
C30 C 0.5566(4) 0.3891(4) 0.1796(4) 0.0277(11) Uani 1 1 d . . .
H30A H 0.6331 0.3816 0.1552 0.033 Uiso 1 1 calc R . .
H30B H 0.5102 0.4551 0.1269 0.033 Uiso 1 1 calc R . .
C31 C 0.5168(4) 0.2919(4) 0.1992(4) 0.0254(11) Uani 1 1 d . . .
H31A H 0.4406 0.3001 0.2243 0.030 Uiso 1 1 calc R . .
H31B H 0.5176 0.2865 0.1340 0.030 Uiso 1 1 calc R . .
C32 C 0.6919(4) 0.1453(3) 0.2539(4) 0.0216(10) Uani 1 1 d . . .
C33 C 0.7377(4) 0.0665(3) 0.3482(4) 0.0229(11) Uani 1 1 d . . .
C34 C 0.8424(4) 0.0005(4) 0.3565(4) 0.0268(11) Uani 1 1 d . . .
H34 H 0.8737 -0.0539 0.4209 0.032 Uiso 1 1 calc R . .
C35 C 0.8980(4) 0.0194(4) 0.2644(4) 0.0336(13) Uani 1 1 d . . .
H35 H 0.9693 -0.0240 0.2655 0.040 Uiso 1 1 calc R . .
C36 C 0.8527(4) 0.0993(4) 0.1715(5) 0.0348(13) Uani 1 1 d . . .
H36 H 0.8949 0.1103 0.1108 0.042 Uiso 1 1 calc R . .
C37 C 0.7491(4) 0.1636(4) 0.1629(4) 0.0291(11) Uani 1 1 d . . .
H37 H 0.7182 0.2177 0.0982 0.035 Uiso 1 1 calc R . .
C38 C 0.5683(4) 0.1498(3) 0.3780(4) 0.0216(10) Uani 1 1 d . . .
C39 C 0.6769(4) 0.0138(4) 0.5330(4) 0.0254(11) Uani 1 1 d . . .
H39A H 0.7255 -0.0582 0.5503 0.030 Uiso 1 1 calc R . .
H39B H 0.6061 0.0043 0.5675 0.030 Uiso 1 1 calc R . .
C40 C 0.7275(4) 0.0700(4) 0.5750(4) 0.0254(11) Uani 1 1 d . . .
C41 C 0.7690(5) 0.0759(4) 0.7197(5) 0.0384(13) Uani 1 1 d . . .
H41 H 0.7647 0.0506 0.7922 0.046 Uiso 1 1 calc R . .
C42 C 0.8232(4) 0.1544(4) 0.6642(5) 0.0356(13) Uani 1 1 d . . .
H42 H 0.8562 0.1820 0.6980 0.043 Uiso 1 1 calc R . .
C43 C 0.8290(4) 0.1921(4) 0.5606(5) 0.0339(13) Uani 1 1 d . . .
H43 H 0.8662 0.2464 0.5206 0.041 Uiso 1 1 calc R . .
C44 C 0.7797(4) 0.1502(4) 0.5136(4) 0.0281(11) Uani 1 1 d . . .
H44 H 0.7817 0.1760 0.4410 0.034 Uiso 1 1 calc R . .
C45 C 0.9086(7) 0.6626(7) 0.9895(6) 0.075(2) Uani 1 1 d . . .
H45A H 0.9539 0.6599 1.0408 0.113 Uiso 1 1 calc R . .
H45B H 0.9557 0.6389 0.9424 0.113 Uiso 1 1 calc R . .
H45C H 0.8591 0.6156 1.0243 0.113 Uiso 1 1 calc R . .
C46 C 0.7531(8) 0.7743(6) 0.8427(6) 0.078(2) Uani 1 1 d . . .
H46A H 0.7086 0.7252 0.8873 0.117 Uiso 1 1 calc R . .
H46B H 0.8022 0.7429 0.8019 0.117 Uiso 1 1 calc R . .
H46C H 0.7053 0.8425 0.7965 0.117 Uiso 1 1 calc R . .
O6 O 0.9038(10) 0.0291(9) 0.9575(7) 0.123(4) Uani 0.751(8) 1 d P A 1
O6' O 1.0000 0.0000 1.0000 0.123(4) Uani 0.498(16) 2 d SP A 2
O7 O 0.3432(12) 0.9896(10) -0.0102(8) 0.136(5) Uani 0.673(12) 1 d P B 3
O7' O 0.426(3) 1.027(2) 0.0073(17) 0.136(5) Uani 0.327(12) 1 d P B 4
O8 O 0.5083(11) 0.1507(10) 0.0515(9) 0.095(4) Uani 0.50 1 d P . .


_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 C38 2.092(5) . ?
Ag1 C13 2.097(5) . ?
P1 F2 1.591(3) . ?
P1 F6 1.591(3) . ?
P1 F5 1.592(3) . ?
P1 F4 1.602(4) . ?
P1 F3 1.606(3) . ?
P1 F1 1.609(3) . ?
S1 O5 1.489(8) . ?
S1 C46 1.749(8) . ?
S1 C45 1.779(8) . ?
O1 C16 1.367(5) . ?
O1 C15 1.431(6) . ?
O2 C18 1.223(5) . ?
O3 C25 1.225(6) . ?
O4 C20 1.360(5) . ?
O4 C30 1.429(6) . ?
N1 C2 1.337(6) . ?
N1 C1 1.340(6) . ?
N2 C13 1.348(6) . ?
N2 C7 1.398(6) . ?
N2 C6 1.453(6) . ?
N3 C13 1.352(6) . ?
N3 C8 1.387(6) . ?
N3 C14 1.459(6) . ?
N4 C38 1.346(6) . ?
N4 C32 1.400(6) . ?
N4 C31 1.473(6) . ?
N5 C38 1.354(6) . ?
N5 C33 1.399(6) . ?
N5 C39 1.452(6) . ?
N6 C40 1.330(7) . ?
N6 C41 1.347(7) . ?
C1 C5 1.366(7) . ?
C1 C6 1.517(6) . ?
C2 C3 1.369(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C12 1.387(7) . ?
C7 C8 1.389(7) . ?
C8 C9 1.391(7) . ?
C9 C10 1.387(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C29 1.396(7) . ?
C16 C17 1.409(7) . ?
C17 C26 1.408(6) . ?
C17 C18 1.483(7) . ?
C18 C19 1.495(7) . ?
C19 C20 1.407(7) . ?
C19 C24 1.411(6) . ?
C20 C21 1.400(7) . ?
C21 C22 1.398(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.401(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.471(7) . ?
C25 C26 1.491(7) . ?
C26 C27 1.386(7) . ?
C27 C28 1.362(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.523(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.386(7) . ?
C32 C33 1.387(7) . ?
C33 C34 1.393(7) . ?
C34 C35 1.389(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C39 C40 1.516(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C44 1.388(7) . ?
C41 C42 1.372(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.354(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C38 Ag1 C13 172.85(16) . . ?
F2 P1 F6 90.10(19) . . ?
F2 P1 F5 90.9(2) . . ?
F6 P1 F5 90.4(2) . . ?
F2 P1 F4 178.8(2) . . ?
F6 P1 F4 90.3(2) . . ?
F5 P1 F4 90.18(19) . . ?
F2 P1 F3 89.74(19) . . ?
F6 P1 F3 91.03(19) . . ?
F5 P1 F3 178.4(2) . . ?
F4 P1 F3 89.18(19) . . ?
F2 P1 F1 89.85(17) . . ?
F6 P1 F1 179.8(2) . . ?
F5 P1 F1 89.82(18) . . ?
F4 P1 F1 89.72(18) . . ?
F3 P1 F1 88.74(18) . . ?
O5 S1 C46 105.5(5) . . ?
O5 S1 C45 106.4(4) . . ?
C46 S1 C45 99.0(4) . . ?
C16 O1 C15 117.4(4) . . ?
C20 O4 C30 118.5(4) . . ?
C2 N1 C1 116.4(4) . . ?
C13 N2 C7 110.8(4) . . ?
C13 N2 C6 124.4(4) . . ?
C7 N2 C6 124.6(4) . . ?
C13 N3 C8 111.5(4) . . ?
C13 N3 C14 124.1(4) . . ?
C8 N3 C14 124.3(4) . . ?
C38 N4 C32 111.3(4) . . ?
C38 N4 C31 124.6(4) . . ?
C32 N4 C31 123.3(4) . . ?
C38 N5 C33 110.7(4) . . ?
C38 N5 C39 123.0(4) . . ?
C33 N5 C39 125.4(4) . . ?
C40 N6 C41 117.2(5) . . ?
N1 C1 C5 123.0(4) . . ?
N1 C1 C6 116.6(4) . . ?
C5 C1 C6 120.4(4) . . ?
N1 C2 C3 124.7(4) . . ?
N1 C2 H2 117.6 . . ?
C3 C2 H2 117.6 . . ?
C2 C3 C4 118.0(5) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C1 C5 C4 119.4(5) . . ?
C1 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
N2 C6 C1 114.0(4) . . ?
N2 C6 H6A 108.8 . . ?
C1 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C12 C7 C8 121.9(5) . . ?
C12 C7 N2 131.9(5) . . ?
C8 C7 N2 106.1(4) . . ?
N3 C8 C7 105.7(4) . . ?
N3 C8 C9 132.5(5) . . ?
C7 C8 C9 121.8(5) . . ?
C10 C9 C8 116.4(5) . . ?
C10 C9 H9 121.8 . . ?
C8 C9 H9 121.8 . . ?
C9 C10 C11 121.7(5) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 122.2(5) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C11 116.1(5) . . ?
C7 C12 H12 121.9 . . ?
C11 C12 H12 121.9 . . ?
N2 C13 N3 105.8(4) . . ?
N2 C13 Ag1 129.0(3) . . ?
N3 C13 Ag1 124.7(3) . . ?
N3 C14 C15 112.5(4) . . ?
N3 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
O1 C15 C14 106.4(4) . . ?
O1 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
O1 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.6 . . ?
O1 C16 C29 122.2(4) . . ?
O1 C16 C17 117.7(4) . . ?
C29 C16 C17 120.1(4) . . ?
C26 C17 C16 117.3(5) . . ?
C26 C17 C18 120.3(4) . . ?
C16 C17 C18 122.4(4) . . ?
O2 C18 C17 120.9(4) . . ?
O2 C18 C19 120.1(5) . . ?
C17 C18 C19 118.7(4) . . ?
C20 C19 C24 118.4(4) . . ?
C20 C19 C18 122.1(4) . . ?
C24 C19 C18 119.3(5) . . ?
O4 C20 C21 121.7(5) . . ?
O4 C20 C19 117.9(4) . . ?
C21 C20 C19 120.4(4) . . ?
C22 C21 C20 119.8(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.2(5) . . ?
C23 C24 C25 119.0(4) . . ?
C19 C24 C25 120.8(4) . . ?
O3 C25 C24 120.3(5) . . ?
O3 C25 C26 120.5(5) . . ?
C24 C25 C26 119.1(4) . . ?
C27 C26 C17 121.6(5) . . ?
C27 C26 C25 118.5(4) . . ?
C17 C26 C25 119.9(5) . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.5(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C16 120.4(5) . . ?
C28 C29 H29 119.8 . . ?
C16 C29 H29 119.8 . . ?
O4 C30 C31 106.2(4) . . ?
O4 C30 H30A 110.5 . . ?
C31 C30 H30A 110.5 . . ?
O4 C30 H30B 110.5 . . ?
C31 C30 H30B 110.5 . . ?
H30A C30 H30B 108.7 . . ?
N4 C31 C30 110.3(4) . . ?
N4 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
N4 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C37 C32 C33 121.5(4) . . ?
C37 C32 N4 132.8(5) . . ?
C33 C32 N4 105.7(4) . . ?
C32 C33 C34 122.1(5) . . ?
C32 C33 N5 106.3(4) . . ?
C34 C33 N5 131.7(5) . . ?
C35 C34 C33 115.6(5) . . ?
C35 C34 H34 122.2 . . ?
C33 C34 H34 122.2 . . ?
C36 C35 C34 121.9(5) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C37 C36 C35 122.6(5) . . ?
C37 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C36 C37 C32 116.3(5) . . ?
C36 C37 H37 121.8 . . ?
C32 C37 H37 121.8 . . ?
N4 C38 N5 106.1(4) . . ?
N4 C38 Ag1 128.3(3) . . ?
N5 C38 Ag1 125.6(3) . . ?
N5 C39 C40 113.7(4) . . ?
N5 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
N5 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N6 C40 C44 122.6(5) . . ?
N6 C40 C39 114.1(4) . . ?
C44 C40 C39 123.2(5) . . ?
N6 C41 C42 123.6(5) . . ?
N6 C41 H41 118.2 . . ?
C42 C41 H41 118.2 . . ?
C43 C42 C41 118.9(5) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 119.1(5) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C40 C44 C43 118.6(5) . . ?
C40 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
S1 C45 H45A 109.5 . . ?
S1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
S1 C46 H46A 109.5 . . ?
S1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C2 N1 C1 C5 2.4(7) . . . . ?
C2 N1 C1 C6 -174.5(4) . . . . ?
C1 N1 C2 C3 -0.4(8) . . . . ?
N1 C2 C3 C4 -1.3(8) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
N1 C1 C5 C4 -2.7(8) . . . . ?
C6 C1 C5 C4 174.1(5) . . . . ?
C3 C4 C5 C1 0.9(8) . . . . ?
C13 N2 C6 C1 108.9(5) . . . . ?
C7 N2 C6 C1 -75.6(5) . . . . ?
N1 C1 C6 N2 -41.9(6) . . . . ?
C5 C1 C6 N2 141.2(5) . . . . ?
C13 N2 C7 C12 175.8(4) . . . . ?
C6 N2 C7 C12 -0.3(7) . . . . ?
C13 N2 C7 C8 -0.7(5) . . . . ?
C6 N2 C7 C8 -176.7(4) . . . . ?
C13 N3 C8 C7 1.5(4) . . . . ?
C14 N3 C8 C7 178.1(4) . . . . ?
C13 N3 C8 C9 -176.6(4) . . . . ?
C14 N3 C8 C9 0.0(7) . . . . ?
C12 C7 C8 N3 -177.3(4) . . . . ?
N2 C7 C8 N3 -0.5(4) . . . . ?
C12 C7 C8 C9 1.0(6) . . . . ?
N2 C7 C8 C9 177.9(4) . . . . ?
N3 C8 C9 C10 177.3(4) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C8 C7 C12 C11 -1.0(6) . . . . ?
N2 C7 C12 C11 -176.9(4) . . . . ?
C10 C11 C12 C7 0.5(7) . . . . ?
C7 N2 C13 N3 1.5(4) . . . . ?
C6 N2 C13 N3 177.6(3) . . . . ?
C7 N2 C13 Ag1 -170.3(3) . . . . ?
C6 N2 C13 Ag1 5.8(6) . . . . ?
C8 N3 C13 N2 -1.9(4) . . . . ?
C14 N3 C13 N2 -178.5(4) . . . . ?
C8 N3 C13 Ag1 170.4(3) . . . . ?
C14 N3 C13 Ag1 -6.3(5) . . . . ?
C38 Ag1 C13 N2 -120.5(14) . . . . ?
C38 Ag1 C13 N3 69.1(15) . . . . ?
C13 N3 C14 C15 98.4(5) . . . . ?
C8 N3 C14 C15 -77.9(5) . . . . ?
C16 O1 C15 C14 -179.2(4) . . . . ?
N3 C14 C15 O1 -61.3(5) . . . . ?
C15 O1 C16 C29 -1.2(6) . . . . ?
C15 O1 C16 C17 179.0(4) . . . . ?
O1 C16 C17 C26 -176.0(4) . . . . ?
C29 C16 C17 C26 4.2(7) . . . . ?
O1 C16 C17 C18 7.4(6) . . . . ?
C29 C16 C17 C18 -172.4(4) . . . . ?
C26 C17 C18 O2 -160.0(4) . . . . ?
C16 C17 C18 O2 16.5(7) . . . . ?
C26 C17 C18 C19 13.6(6) . . . . ?
C16 C17 C18 C19 -169.9(4) . . . . ?
O2 C18 C19 C20 -15.5(7) . . . . ?
C17 C18 C19 C20 170.9(4) . . . . ?
O2 C18 C19 C24 159.4(4) . . . . ?
C17 C18 C19 C24 -14.3(6) . . . . ?
C30 O4 C20 C21 13.3(6) . . . . ?
C30 O4 C20 C19 -166.1(4) . . . . ?
C24 C19 C20 O4 173.2(4) . . . . ?
C18 C19 C20 O4 -11.9(6) . . . . ?
C24 C19 C20 C21 -6.2(7) . . . . ?
C18 C19 C20 C21 168.7(4) . . . . ?
O4 C20 C21 C22 -177.1(4) . . . . ?
C19 C20 C21 C22 2.3(7) . . . . ?
C20 C21 C22 C23 3.3(8) . . . . ?
C21 C22 C23 C24 -4.8(8) . . . . ?
C22 C23 C24 C19 0.7(7) . . . . ?
C22 C23 C24 C25 179.3(5) . . . . ?
C20 C19 C24 C23 4.8(7) . . . . ?
C18 C19 C24 C23 -170.3(4) . . . . ?
C20 C19 C24 C25 -173.8(4) . . . . ?
C18 C19 C24 C25 11.1(7) . . . . ?
C23 C24 C25 O3 -8.6(7) . . . . ?
C19 C24 C25 O3 170.0(4) . . . . ?
C23 C24 C25 C26 174.4(4) . . . . ?
C19 C24 C25 C26 -6.9(6) . . . . ?
C16 C17 C26 C27 -5.4(7) . . . . ?
C18 C17 C26 C27 171.3(4) . . . . ?
C16 C17 C26 C25 173.7(4) . . . . ?
C18 C17 C26 C25 -9.6(6) . . . . ?
O3 C25 C26 C27 8.3(7) . . . . ?
C24 C25 C26 C27 -174.7(4) . . . . ?
O3 C25 C26 C17 -170.9(4) . . . . ?
C24 C25 C26 C17 6.1(6) . . . . ?
C17 C26 C27 C28 2.8(7) . . . . ?
C25 C26 C27 C28 -176.3(5) . . . . ?
C26 C27 C28 C29 1.2(8) . . . . ?
C27 C28 C29 C16 -2.3(8) . . . . ?
O1 C16 C29 C28 179.8(5) . . . . ?
C17 C16 C29 C28 -0.5(7) . . . . ?
C20 O4 C30 C31 163.4(4) . . . . ?
C38 N4 C31 C30 92.9(5) . . . . ?
C32 N4 C31 C30 -75.8(5) . . . . ?
O4 C30 C31 N4 -61.3(5) . . . . ?
C38 N4 C32 C37 -178.3(5) . . . . ?
C31 N4 C32 C37 -8.3(7) . . . . ?
C38 N4 C32 C33 0.9(5) . . . . ?
C31 N4 C32 C33 170.9(4) . . . . ?
C37 C32 C33 C34 -1.0(7) . . . . ?
N4 C32 C33 C34 179.6(4) . . . . ?
C37 C32 C33 N5 179.4(4) . . . . ?
N4 C32 C33 N5 0.1(4) . . . . ?
C38 N5 C33 C32 -1.0(5) . . . . ?
C39 N5 C33 C32 -170.4(4) . . . . ?
C38 N5 C33 C34 179.5(4) . . . . ?
C39 N5 C33 C34 10.1(7) . . . . ?
C32 C33 C34 C35 0.5(6) . . . . ?
N5 C33 C34 C35 179.9(4) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
C34 C35 C36 C37 -1.7(8) . . . . ?
C35 C36 C37 C32 1.1(7) . . . . ?
C33 C32 C37 C36 0.3(7) . . . . ?
N4 C32 C37 C36 179.4(4) . . . . ?
C32 N4 C38 N5 -1.5(5) . . . . ?
C31 N4 C38 N5 -171.4(4) . . . . ?
C32 N4 C38 Ag1 178.6(3) . . . . ?
C31 N4 C38 Ag1 8.7(6) . . . . ?
C33 N5 C38 N4 1.6(5) . . . . ?
C39 N5 C38 N4 171.3(3) . . . . ?
C33 N5 C38 Ag1 -178.5(3) . . . . ?
C39 N5 C38 Ag1 -8.8(5) . . . . ?
C13 Ag1 C38 N4 122.8(14) . . . . ?
C13 Ag1 C38 N5 -57.1(16) . . . . ?
C38 N5 C39 C40 -85.1(5) . . . . ?
C33 N5 C39 C40 83.1(5) . . . . ?
C41 N6 C40 C44 -0.3(7) . . . . ?
C41 N6 C40 C39 177.2(4) . . . . ?
N5 C39 C40 N6 165.3(4) . . . . ?
N5 C39 C40 C44 -17.3(6) . . . . ?
C40 N6 C41 C42 -0.6(8) . . . . ?
N6 C41 C42 C43 0.6(8) . . . . ?
C41 C42 C43 C44 0.1(7) . . . . ?
N6 C40 C44 C43 1.0(7) . . . . ?
C39 C40 C44 C43 -176.2(4) . . . . ?
C42 C43 C44 C40 -0.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.107
